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 2q0u_1_A DATA FIRST_RESID 7 DATA SEQUENCE ALVCDNGSGL VKAGFAGDDA PRAVFPSIVG RPXXXXXXXX XXXXDSYVGD DATA SEQUENCE EAQSKXXXXT LKYPIEXGII TNWDDMEKIW HHTFYNELRV APEEHPTLLT DATA SEQUENCE EAPLNPKANR EKMTQIMFET FNVPAMYVAI QAVLSLYASG RTTGIVLDSG DATA SEQUENCE DGVTHNVPIY EGYALPHAIM RLDLAGRDLT DYLMKILTER GYSFVTTAER DATA SEQUENCE EIVRDIKEKL CYVALDFENE MATAASSSSL EKSYELPDGQ VITIGNERFR DATA SEQUENCE CPETLFQPSF IGMESAGIHE TTYNSIMKCD IDIRKDLYAN NVMSGGTTMY DATA SEQUENCE PGIADRMQKE ITALAPSTMK IKIIAPPERK YSVWIGGSIL ASLSTFQQMW DATA SEQUENCE ITKQEYDEAG PSIVHRKC 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.727 177.584 0.239 0.000 1.274 7 A CA 0.000 52.169 52.037 0.219 0.000 0.836 7 A CB 0.000 19.184 19.000 0.307 0.000 0.831 8 L N 0.757 122.075 121.223 0.159 0.000 2.343 8 L HA 0.779 5.116 4.340 -0.004 0.000 0.275 8 L C -0.568 176.369 176.870 0.112 0.000 1.056 8 L CA -1.156 53.730 54.840 0.077 0.000 0.804 8 L CB 1.659 43.740 42.059 0.037 0.000 1.203 8 L HN 0.434 nan 8.230 nan 0.000 0.440 9 V N 0.993 120.952 119.914 0.074 0.000 2.483 9 V HA 0.347 4.464 4.120 -0.004 0.000 0.297 9 V C -0.669 175.531 176.094 0.177 0.000 1.027 9 V CA -0.452 61.849 62.300 0.002 0.000 0.855 9 V CB 1.687 33.252 31.823 -0.430 0.000 0.995 9 V HN 0.851 nan 8.190 nan 0.000 0.424 10 C N 3.349 122.729 119.300 0.134 0.000 2.340 10 C HA 0.579 5.036 4.460 -0.004 0.000 0.323 10 C C -0.274 174.823 174.990 0.178 0.000 1.260 10 C CA -0.666 58.463 59.018 0.185 0.000 1.464 10 C CB 1.029 28.838 27.740 0.115 0.000 2.156 10 C HN 0.920 nan 8.230 nan 0.000 0.476 11 D N 2.951 123.488 120.400 0.227 0.000 2.441 11 D HA 0.177 4.815 4.640 -0.004 0.000 0.231 11 D C -0.418 175.940 176.300 0.097 0.000 1.073 11 D CA 0.012 54.111 54.000 0.165 0.000 0.850 11 D CB 0.393 41.326 40.800 0.222 0.000 1.062 11 D HN 0.461 nan 8.370 nan 0.000 0.524 12 N N 2.937 121.689 118.700 0.088 0.000 2.420 12 N HA 0.399 5.136 4.740 -0.004 0.000 0.249 12 N C 0.116 175.618 175.510 -0.013 0.000 1.033 12 N CA -0.251 52.810 53.050 0.018 0.000 0.944 12 N CB 1.761 40.283 38.487 0.057 0.000 1.113 12 N HN 0.473 nan 8.380 nan 0.000 0.502 13 G N 0.232 109.003 108.800 -0.048 0.000 2.491 13 G HA2 0.217 4.175 3.960 -0.004 0.000 0.327 13 G HA3 0.217 4.175 3.960 -0.004 0.000 0.327 13 G C 0.718 175.588 174.900 -0.050 0.000 1.189 13 G CA -0.422 44.654 45.100 -0.040 0.000 0.956 13 G HN 0.388 nan 8.290 nan 0.000 0.491 14 S N -0.171 115.506 115.700 -0.039 0.000 2.382 14 S HA -0.092 4.375 4.470 -0.004 0.000 0.228 14 S C 2.211 176.824 174.600 0.022 0.000 1.027 14 S CA 1.599 59.776 58.200 -0.037 0.000 0.991 14 S CB -0.110 63.046 63.200 -0.074 0.000 0.823 14 S HN 0.807 nan 8.310 nan 0.000 0.469 15 G N -0.040 108.766 108.800 0.011 0.000 2.742 15 G HA2 0.421 4.379 3.960 -0.004 0.000 0.204 15 G HA3 0.421 4.379 3.960 -0.004 0.000 0.204 15 G C 0.191 175.099 174.900 0.013 0.000 1.126 15 G CA -0.186 44.956 45.100 0.070 0.000 0.829 15 G HN 0.329 nan 8.290 nan 0.000 0.574 16 L N 1.350 122.541 121.223 -0.054 0.000 2.386 16 L HA 0.533 4.870 4.340 -0.004 0.000 0.271 16 L C -0.851 175.893 176.870 -0.210 0.000 0.993 16 L CA -1.013 53.752 54.840 -0.126 0.000 0.819 16 L CB 2.841 44.861 42.059 -0.066 0.000 1.294 16 L HN -0.194 nan 8.230 nan 0.000 0.414 17 V N 2.444 122.085 119.914 -0.455 0.000 2.509 17 V HA 0.366 4.483 4.120 -0.004 0.000 0.284 17 V C -0.278 175.589 176.094 -0.380 0.000 1.047 17 V CA -0.637 61.351 62.300 -0.520 0.000 0.952 17 V CB 1.490 32.673 31.823 -1.065 0.000 0.988 17 V HN 0.611 nan 8.190 nan 0.000 0.469 18 K N 3.394 123.718 120.400 -0.127 0.000 2.413 18 K HA 0.835 5.153 4.320 -0.004 0.000 0.257 18 K C -0.605 176.020 176.600 0.041 0.000 0.946 18 K CA -0.044 56.204 56.287 -0.065 0.000 0.823 18 K CB 2.092 34.629 32.500 0.062 0.000 1.109 18 K HN 0.890 nan 8.250 nan 0.000 0.427 19 A N 1.538 124.306 122.820 -0.085 0.000 2.475 19 A HA 0.953 5.271 4.320 -0.004 0.000 0.301 19 A C -0.414 177.128 177.584 -0.068 0.000 1.059 19 A CA -0.186 51.899 52.037 0.080 0.000 0.710 19 A CB 1.751 20.800 19.000 0.082 0.000 1.288 19 A HN 0.733 nan 8.150 nan 0.000 0.408 20 G N -0.473 108.420 108.800 0.154 0.000 2.348 20 G HA2 0.532 4.490 3.960 -0.004 0.000 0.296 20 G HA3 0.532 4.490 3.960 -0.004 0.000 0.296 20 G C -1.785 173.098 174.900 -0.028 0.000 1.258 20 G CA -0.612 44.489 45.100 0.002 0.000 0.868 20 G HN 0.649 nan 8.290 nan 0.000 0.488 21 F N 1.415 121.619 119.950 0.423 0.000 2.469 21 F HA 0.702 5.227 4.527 -0.003 0.000 0.332 21 F C 0.947 176.894 175.800 0.245 0.000 1.103 21 F CA -0.264 57.888 58.000 0.253 0.000 0.979 21 F CB 2.077 41.164 39.000 0.145 0.000 1.137 21 F HN 0.670 nan 8.300 nan 0.000 0.463 22 A N 1.874 124.856 122.820 0.270 0.000 2.540 22 A HA 0.421 4.739 4.320 -0.004 0.000 0.239 22 A C 1.253 178.932 177.584 0.158 0.000 1.061 22 A CA 0.871 52.974 52.037 0.110 0.000 0.758 22 A CB -0.730 18.338 19.000 0.113 0.000 0.991 22 A HN 1.620 nan 8.150 nan 0.000 0.502 23 G N 2.032 110.890 108.800 0.096 0.000 2.232 23 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.226 23 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.226 23 G C -0.061 174.932 174.900 0.155 0.000 0.996 23 G CA 0.290 45.453 45.100 0.105 0.000 0.626 23 G HN 0.812 nan 8.290 nan 0.000 0.509 24 D N 0.897 121.457 120.400 0.268 0.000 2.339 24 D HA 0.467 5.104 4.640 -0.004 0.000 0.245 24 D C 0.818 177.330 176.300 0.353 0.000 1.115 24 D CA -0.465 53.717 54.000 0.303 0.000 0.917 24 D CB 0.773 41.803 40.800 0.383 0.000 1.192 24 D HN 0.063 nan 8.370 nan 0.000 0.428 25 D N -0.269 120.269 120.400 0.230 0.000 2.347 25 D HA 0.184 4.822 4.640 -0.004 0.000 0.213 25 D C 0.157 176.588 176.300 0.218 0.000 0.985 25 D CA 0.456 54.579 54.000 0.206 0.000 0.879 25 D CB 0.385 41.249 40.800 0.107 0.000 0.919 25 D HN 0.349 nan 8.370 nan 0.000 0.526 26 A N 0.719 123.596 122.820 0.095 0.000 2.594 26 A HA 0.552 4.869 4.320 -0.004 0.000 0.295 26 A C -2.757 174.319 177.584 -0.847 0.000 1.071 26 A CA -1.265 50.618 52.037 -0.255 0.000 0.685 26 A CB 1.586 20.448 19.000 -0.230 0.000 1.285 26 A HN -0.235 nan 8.150 nan 0.000 0.405 27 P HA 0.177 nan 4.420 nan 0.000 0.271 27 P C 0.101 176.989 177.300 -0.686 0.000 1.218 27 P CA -0.164 62.004 63.100 -1.555 0.000 0.780 27 P CB 0.717 31.583 31.700 -1.390 0.000 0.901 28 R N 1.167 121.410 120.500 -0.429 0.000 2.153 28 R HA 0.201 4.538 4.340 -0.004 0.000 0.218 28 R C 0.711 176.913 176.300 -0.163 0.000 1.072 28 R CA 0.625 56.610 56.100 -0.191 0.000 0.990 28 R CB -0.533 29.745 30.300 -0.036 0.000 0.889 28 R HN 0.596 nan 8.270 nan 0.000 0.452 29 A N 0.500 123.217 122.820 -0.172 0.000 2.408 29 A HA 0.583 4.900 4.320 -0.004 0.000 0.295 29 A C -1.098 176.484 177.584 -0.003 0.000 1.040 29 A CA -0.532 51.491 52.037 -0.022 0.000 0.707 29 A CB 2.018 21.068 19.000 0.084 0.000 1.235 29 A HN -0.074 nan 8.150 nan 0.000 0.418 30 V N 3.392 123.329 119.914 0.039 0.000 2.483 30 V HA 0.760 4.877 4.120 -0.004 0.000 0.297 30 V C -0.854 175.332 176.094 0.153 0.000 1.027 30 V CA -0.334 61.976 62.300 0.017 0.000 0.855 30 V CB 0.663 32.479 31.823 -0.012 0.000 0.995 30 V HN 0.993 nan 8.190 nan 0.000 0.424 31 F N 4.375 124.324 119.950 -0.002 0.000 2.668 31 F HA 0.894 5.418 4.527 -0.006 0.000 0.309 31 F C -3.071 172.728 175.800 -0.001 0.000 1.117 31 F CA -2.861 55.141 58.000 0.004 0.000 0.951 31 F CB 1.641 40.653 39.000 0.020 0.000 1.323 31 F HN 0.268 nan 8.300 nan 0.000 0.451 32 P HA 0.044 nan 4.420 nan 0.000 0.271 32 P C -0.353 176.936 177.300 -0.018 0.000 1.216 32 P CA -0.035 63.076 63.100 0.019 0.000 0.771 32 P CB 1.578 33.295 31.700 0.029 0.000 0.864 33 S N 3.675 119.320 115.700 -0.091 0.000 4.139 33 S HA 0.352 4.820 4.470 -0.004 0.000 0.215 33 S C 0.335 174.865 174.600 -0.116 0.000 1.390 33 S CA -0.672 57.467 58.200 -0.102 0.000 0.885 33 S CB -1.919 61.222 63.200 -0.098 0.000 1.560 33 S HN 0.350 nan 8.310 nan 0.000 0.449 34 I N -0.116 120.372 120.570 -0.137 0.000 2.865 34 I HA 0.785 4.952 4.170 -0.004 0.000 0.302 34 I C -1.296 174.735 176.117 -0.144 0.000 1.140 34 I CA -1.226 59.929 61.300 -0.242 0.000 1.021 34 I CB 2.296 40.088 38.000 -0.347 0.000 1.233 34 I HN -0.051 nan 8.210 nan 0.000 0.427 35 V N 2.848 122.676 119.914 -0.143 0.000 2.588 35 V HA 0.811 4.929 4.120 -0.004 0.000 0.304 35 V C 0.364 176.417 176.094 -0.069 0.000 1.042 35 V CA -0.292 61.956 62.300 -0.087 0.000 0.877 35 V CB 1.784 33.566 31.823 -0.068 0.000 0.996 35 V HN 1.024 nan 8.190 nan 0.000 0.425 36 G N 3.682 112.472 108.800 -0.016 0.000 2.452 36 G HA2 0.791 4.749 3.960 -0.004 0.000 0.324 36 G HA3 0.791 4.749 3.960 -0.004 0.000 0.324 36 G C -0.942 174.004 174.900 0.077 0.000 1.214 36 G CA -0.719 44.391 45.100 0.016 0.000 0.947 36 G HN 0.609 nan 8.290 nan 0.000 0.478 37 R N 1.335 121.869 120.500 0.057 0.000 2.744 37 R HA 0.527 4.865 4.340 -0.004 0.000 0.279 37 R C -2.318 174.024 176.300 0.070 0.000 0.977 37 R CA -1.402 54.743 56.100 0.074 0.000 0.906 37 R CB 2.786 33.105 30.300 0.033 0.000 1.197 37 R HN 0.453 nan 8.270 nan 0.000 0.463 52 S N -0.431 115.116 115.700 -0.255 0.000 2.546 52 S HA 0.756 5.223 4.470 -0.004 0.000 0.274 52 S C -1.399 172.964 174.600 -0.396 0.000 1.121 52 S CA -0.642 57.444 58.200 -0.190 0.000 0.887 52 S CB 2.054 65.201 63.200 -0.089 0.000 1.094 52 S HN -0.009 nan 8.310 nan 0.000 0.474 53 Y N 0.330 120.599 120.300 -0.051 0.000 2.446 53 Y HA 0.680 5.229 4.550 -0.003 0.000 0.345 53 Y C -0.337 175.480 175.900 -0.138 0.000 0.984 53 Y CA -0.990 57.062 58.100 -0.080 0.000 1.058 53 Y CB 2.238 40.656 38.460 -0.069 0.000 1.220 53 Y HN 0.639 nan 8.280 nan 0.000 0.455 54 V N 2.425 122.275 119.914 -0.107 0.000 2.555 54 V HA 0.741 4.859 4.120 -0.004 0.000 0.302 54 V C 0.605 176.439 176.094 -0.433 0.000 1.038 54 V CA -0.181 61.943 62.300 -0.293 0.000 0.887 54 V CB 0.867 32.438 31.823 -0.420 0.000 0.991 54 V HN 1.103 nan 8.190 nan 0.000 0.434 55 G N 4.781 113.469 108.800 -0.187 0.000 2.596 55 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.304 55 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.304 55 G C 0.597 175.487 174.900 -0.016 0.000 1.189 55 G CA 0.877 45.984 45.100 0.011 0.000 0.986 55 G HN 0.961 nan 8.290 nan 0.000 0.548 56 D N 0.751 121.140 120.400 -0.019 0.000 2.264 56 D HA 0.037 4.674 4.640 -0.004 0.000 0.208 56 D C 1.942 178.230 176.300 -0.019 0.000 0.966 56 D CA 1.890 55.899 54.000 0.016 0.000 0.864 56 D CB -0.501 40.322 40.800 0.038 0.000 0.933 56 D HN 0.756 nan 8.370 nan 0.000 0.499 57 E N 0.585 120.757 120.200 -0.047 0.000 2.072 57 E HA -0.054 4.293 4.350 -0.004 0.000 0.191 57 E C 2.222 178.792 176.600 -0.050 0.000 0.985 57 E CA 1.060 57.456 56.400 -0.006 0.000 0.801 57 E CB -0.149 29.605 29.700 0.089 0.000 0.750 57 E HN 0.386 nan 8.360 nan 0.000 0.452 58 A N 1.485 124.279 122.820 -0.044 0.000 1.933 58 A HA -0.273 4.045 4.320 -0.004 0.000 0.218 58 A C 2.146 179.680 177.584 -0.084 0.000 1.175 58 A CA 1.634 53.639 52.037 -0.054 0.000 0.628 58 A CB -0.562 18.416 19.000 -0.036 0.000 0.814 58 A HN 0.235 nan 8.150 nan 0.000 0.444 59 Q N 0.499 120.264 119.800 -0.060 0.000 2.096 59 Q HA -0.205 4.133 4.340 -0.004 0.000 0.204 59 Q C 2.089 178.056 176.000 -0.054 0.000 0.982 59 Q CA 2.317 58.092 55.803 -0.046 0.000 0.850 59 Q CB -0.236 28.494 28.738 -0.014 0.000 0.901 59 Q HN 0.767 nan 8.270 nan 0.000 0.422 60 S N -0.770 114.891 115.700 -0.065 0.000 2.515 60 S HA 0.006 4.474 4.470 -0.004 0.000 0.231 60 S C 0.462 175.000 174.600 -0.103 0.000 0.987 60 S CA 0.119 58.277 58.200 -0.070 0.000 0.936 60 S CB 0.094 63.256 63.200 -0.062 0.000 0.766 60 S HN 0.201 nan 8.310 nan 0.000 0.528 67 L N 3.506 124.701 121.223 -0.047 0.000 2.317 67 L HA 0.776 5.114 4.340 -0.004 0.000 0.281 67 L C -0.025 176.776 176.870 -0.115 0.000 1.024 67 L CA -1.062 53.712 54.840 -0.109 0.000 0.810 67 L CB 1.974 43.930 42.059 -0.171 0.000 1.240 67 L HN 0.422 nan 8.230 nan 0.000 0.427 68 K N 1.643 121.954 120.400 -0.147 0.000 2.371 68 K HA 0.535 4.853 4.320 -0.004 0.000 0.251 68 K C -1.391 175.113 176.600 -0.161 0.000 0.934 68 K CA -0.857 55.381 56.287 -0.082 0.000 0.798 68 K CB 2.130 34.612 32.500 -0.031 0.000 1.204 68 K HN 0.311 nan 8.250 nan 0.000 0.427 69 Y N 1.699 121.964 120.300 -0.058 0.000 2.404 69 Y HA 0.248 4.794 4.550 -0.006 0.000 0.344 69 Y C -1.479 174.353 175.900 -0.113 0.000 0.970 69 Y CA -2.377 55.675 58.100 -0.081 0.000 1.180 69 Y CB 1.293 39.710 38.460 -0.072 0.000 1.138 69 Y HN 0.553 nan 8.280 nan 0.000 0.510 70 P HA -0.030 nan 4.420 nan 0.000 0.233 70 P C -0.219 176.967 177.300 -0.189 0.000 1.167 70 P CA 1.234 64.248 63.100 -0.142 0.000 0.770 70 P CB 0.584 32.148 31.700 -0.227 0.000 0.837 71 I N -0.214 120.285 120.570 -0.118 0.000 2.406 71 I HA 0.259 4.426 4.170 -0.004 0.000 0.290 71 I C 0.480 176.550 176.117 -0.079 0.000 0.999 71 I CA -0.640 60.581 61.300 -0.131 0.000 1.124 71 I CB 2.123 40.046 38.000 -0.128 0.000 1.289 71 I HN -0.167 nan 8.210 nan 0.000 0.441 75 I N 2.473 123.031 120.570 -0.020 0.000 2.377 75 I HA 0.458 4.626 4.170 -0.004 0.000 0.293 75 I C 0.295 176.342 176.117 -0.117 0.000 0.987 75 I CA -1.493 59.791 61.300 -0.026 0.000 1.185 75 I CB 1.369 39.373 38.000 0.006 0.000 1.341 75 I HN -0.043 nan 8.210 nan 0.000 0.455 76 I N 5.777 126.225 120.570 -0.203 0.000 2.517 76 I HA 0.008 4.176 4.170 -0.004 0.000 0.285 76 I C 1.368 177.172 176.117 -0.521 0.000 1.106 76 I CA 0.354 61.350 61.300 -0.507 0.000 1.402 76 I CB 0.622 38.044 38.000 -0.964 0.000 1.399 76 I HN 0.750 nan 8.210 nan 0.000 0.535 77 T N 0.603 114.893 114.554 -0.439 0.000 2.954 77 T HA 0.101 4.449 4.350 -0.004 0.000 0.252 77 T C 0.600 175.150 174.700 -0.251 0.000 0.983 77 T CA -0.220 61.729 62.100 -0.252 0.000 0.941 77 T CB 0.169 68.972 68.868 -0.107 0.000 1.141 77 T HN 0.451 nan 8.240 nan 0.000 0.500 78 N N -0.036 118.457 118.700 -0.345 0.000 2.626 78 N HA 0.258 4.995 4.740 -0.004 0.000 0.249 78 N C -0.559 174.801 175.510 -0.250 0.000 1.021 78 N CA -0.694 52.242 53.050 -0.190 0.000 0.886 78 N CB 0.754 39.177 38.487 -0.106 0.000 1.149 78 N HN 0.328 nan 8.380 nan 0.000 0.517 79 W N 1.707 123.010 121.300 0.005 0.000 2.418 79 W HA 0.010 4.701 4.660 0.052 0.000 0.292 79 W C 1.488 178.022 176.519 0.025 0.000 1.213 79 W CA 0.205 57.563 57.345 0.022 0.000 1.283 79 W CB 0.313 29.816 29.460 0.072 0.000 1.119 79 W HN 0.448 nan 8.180 nan 0.000 0.542 80 D N 0.051 120.582 120.400 0.217 0.000 2.117 80 D HA -0.164 4.473 4.640 -0.004 0.000 0.198 80 D C 1.500 177.844 176.300 0.075 0.000 0.982 80 D CA 1.509 55.593 54.000 0.140 0.000 0.828 80 D CB -0.498 40.361 40.800 0.098 0.000 0.967 80 D HN 0.045 nan 8.370 nan 0.000 0.464 81 D N -0.508 119.898 120.400 0.010 0.000 2.183 81 D HA -0.080 4.557 4.640 -0.004 0.000 0.203 81 D C 1.876 178.109 176.300 -0.111 0.000 0.969 81 D CA 0.353 54.327 54.000 -0.042 0.000 0.842 81 D CB -0.136 40.622 40.800 -0.069 0.000 0.957 81 D HN 0.086 nan 8.370 nan 0.000 0.484 82 M N 0.815 120.295 119.600 -0.200 0.000 2.159 82 M HA -0.107 4.371 4.480 -0.004 0.000 0.263 82 M C 1.646 177.750 176.300 -0.326 0.000 1.063 82 M CA 1.440 56.459 55.300 -0.469 0.000 1.110 82 M CB -0.130 32.046 32.600 -0.708 0.000 1.374 82 M HN -0.070 nan 8.290 nan 0.000 0.411 83 E N -0.545 119.723 120.200 0.113 0.000 2.118 83 E HA -0.240 4.107 4.350 -0.004 0.000 0.195 83 E C 1.964 178.820 176.600 0.426 0.000 0.992 83 E CA 1.362 58.044 56.400 0.470 0.000 0.804 83 E CB -0.137 29.783 29.700 0.367 0.000 0.741 83 E HN 0.542 nan 8.360 nan 0.000 0.458 84 K N 0.403 120.928 120.400 0.208 0.000 2.057 84 K HA -0.125 4.193 4.320 -0.004 0.000 0.207 84 K C 2.158 178.869 176.600 0.186 0.000 1.049 84 K CA 0.896 57.302 56.287 0.198 0.000 0.931 84 K CB -0.046 32.502 32.500 0.080 0.000 0.714 84 K HN 0.101 nan 8.250 nan 0.000 0.440 85 I N 0.185 120.779 120.570 0.040 0.000 2.163 85 I HA -0.281 3.886 4.170 -0.004 0.000 0.243 85 I C 2.177 178.348 176.117 0.090 0.000 1.085 85 I CA 1.467 62.781 61.300 0.022 0.000 1.347 85 I CB -0.911 36.977 38.000 -0.188 0.000 1.044 85 I HN 0.348 nan 8.210 nan 0.000 0.408 86 W N 0.629 121.947 121.300 0.029 0.000 2.381 86 W HA -0.209 4.444 4.660 -0.012 0.000 0.301 86 W C 2.827 179.106 176.519 -0.399 0.000 1.205 86 W CA 1.434 58.578 57.345 -0.334 0.000 1.285 86 W CB -1.505 27.736 29.460 -0.365 0.000 1.133 86 W HN 0.360 nan 8.180 nan 0.000 0.521 87 H N -1.203 118.050 119.070 0.304 0.000 2.353 87 H HA -0.200 4.354 4.556 -0.004 0.000 0.300 87 H C 2.175 177.665 175.328 0.269 0.000 1.090 87 H CA 2.585 58.890 56.048 0.429 0.000 1.327 87 H CB -0.666 29.416 29.762 0.532 0.000 1.383 87 H HN 0.105 nan 8.280 nan 0.000 0.508 88 H N -0.667 118.385 119.070 -0.030 0.000 2.352 88 H HA -0.098 4.455 4.556 -0.005 0.000 0.299 88 H C 1.982 177.204 175.328 -0.177 0.000 1.097 88 H CA 2.311 58.270 56.048 -0.149 0.000 1.311 88 H CB -0.238 29.451 29.762 -0.122 0.000 1.377 88 H HN 0.396 nan 8.280 nan 0.000 0.504 89 T N 0.170 114.672 114.554 -0.087 0.000 2.674 89 T HA -0.139 4.209 4.350 -0.004 0.000 0.265 89 T C 1.606 176.198 174.700 -0.180 0.000 1.039 89 T CA 1.532 63.552 62.100 -0.134 0.000 1.150 89 T CB -0.427 68.374 68.868 -0.111 0.000 0.864 89 T HN 0.179 nan 8.240 nan 0.000 0.427 90 F N -0.053 119.857 119.950 -0.067 0.000 2.084 90 F HA 0.068 4.590 4.527 -0.009 0.000 0.296 90 F C 2.249 177.994 175.800 -0.092 0.000 1.111 90 F CA 0.278 58.227 58.000 -0.087 0.000 1.224 90 F CB -1.148 37.829 39.000 -0.038 0.000 0.991 90 F HN 0.136 nan 8.300 nan 0.000 0.471 91 Y N 0.533 120.800 120.300 -0.055 0.000 2.176 91 Y HA -0.104 4.443 4.550 -0.005 0.000 0.291 91 Y C 2.067 177.852 175.900 -0.191 0.000 1.122 91 Y CA 1.926 59.946 58.100 -0.133 0.000 1.128 91 Y CB -0.544 37.728 38.460 -0.313 0.000 1.005 91 Y HN 0.013 nan 8.280 nan 0.000 0.509 92 N N -0.775 117.812 118.700 -0.190 0.000 2.305 92 N HA -0.100 4.638 4.740 -0.004 0.000 0.179 92 N C 1.548 176.850 175.510 -0.345 0.000 1.019 92 N CA 1.106 53.964 53.050 -0.319 0.000 0.869 92 N CB 0.067 38.169 38.487 -0.642 0.000 1.000 92 N HN 0.235 nan 8.380 nan 0.000 0.431 93 E N 0.520 120.488 120.200 -0.387 0.000 2.086 93 E HA 0.062 4.410 4.350 -0.004 0.000 0.190 93 E C 1.631 178.146 176.600 -0.141 0.000 0.975 93 E CA 0.713 56.953 56.400 -0.266 0.000 0.813 93 E CB 0.157 29.704 29.700 -0.256 0.000 0.768 93 E HN 0.388 nan 8.360 nan 0.000 0.457 94 L N -0.347 120.803 121.223 -0.122 0.000 2.590 94 L HA 0.246 4.583 4.340 -0.004 0.000 0.227 94 L C 0.143 177.038 176.870 0.042 0.000 1.099 94 L CA -0.101 54.703 54.840 -0.061 0.000 0.872 94 L CB 0.147 42.082 42.059 -0.206 0.000 1.088 94 L HN -0.038 nan 8.230 nan 0.000 0.479 95 R N 0.460 120.915 120.500 -0.075 0.000 3.336 95 R HA -0.128 4.210 4.340 -0.004 0.000 0.260 95 R C -0.675 175.597 176.300 -0.048 0.000 1.032 95 R CA 0.579 56.597 56.100 -0.136 0.000 0.693 95 R CB -2.095 28.144 30.300 -0.102 0.000 1.134 95 R HN 0.321 nan 8.270 nan 0.000 0.433 96 V N -3.951 115.957 119.914 -0.009 0.000 3.040 96 V HA 0.944 5.061 4.120 -0.004 0.000 0.312 96 V C 0.007 176.152 176.094 0.085 0.000 1.115 96 V CA -0.723 61.610 62.300 0.056 0.000 0.998 96 V CB 2.380 34.173 31.823 -0.050 0.000 1.042 96 V HN 0.206 nan 8.190 nan 0.000 0.433 97 A N 3.483 126.381 122.820 0.130 0.000 2.276 97 A HA 0.771 5.088 4.320 -0.004 0.000 0.300 97 A C -1.292 176.303 177.584 0.019 0.000 1.235 97 A CA -1.602 50.496 52.037 0.102 0.000 0.867 97 A CB 0.653 19.715 19.000 0.103 0.000 1.137 97 A HN 0.809 nan 8.150 nan 0.000 0.527 98 P HA -0.175 nan 4.420 nan 0.000 0.223 98 P C 0.973 178.135 177.300 -0.230 0.000 1.151 98 P CA 1.065 63.849 63.100 -0.528 0.000 0.787 98 P CB 0.208 31.163 31.700 -1.242 0.000 0.788 99 E N 1.126 121.264 120.200 -0.104 0.000 2.409 99 E HA -0.175 4.173 4.350 -0.004 0.000 0.198 99 E C 0.908 177.452 176.600 -0.093 0.000 1.024 99 E CA 1.015 57.374 56.400 -0.069 0.000 0.861 99 E CB -0.580 29.109 29.700 -0.020 0.000 0.788 99 E HN 0.405 nan 8.360 nan 0.000 0.521 100 E N -0.168 119.966 120.200 -0.110 0.000 2.498 100 E HA 0.126 4.474 4.350 -0.004 0.000 0.203 100 E C -0.551 175.738 176.600 -0.518 0.000 1.013 100 E CA -0.039 56.200 56.400 -0.268 0.000 0.927 100 E CB 0.297 29.825 29.700 -0.288 0.000 1.012 100 E HN 0.360 nan 8.360 nan 0.000 0.482 101 H N -0.096 118.888 119.070 -0.144 0.000 2.782 101 H HA 0.257 4.809 4.556 -0.006 0.000 0.347 101 H C -2.675 172.506 175.328 -0.246 0.000 1.038 101 H CA -2.232 53.726 56.048 -0.150 0.000 1.255 101 H CB 1.413 31.129 29.762 -0.078 0.000 1.623 101 H HN -0.103 nan 8.280 nan 0.000 0.525 102 P HA 0.021 nan 4.420 nan 0.000 0.266 102 P C -0.533 176.583 177.300 -0.307 0.000 1.195 102 P CA 0.162 62.916 63.100 -0.576 0.000 0.768 102 P CB 0.635 31.577 31.700 -1.263 0.000 0.838 103 T N 3.767 118.233 114.554 -0.147 0.000 2.847 103 T HA 0.400 4.747 4.350 -0.004 0.000 0.291 103 T C -0.612 174.308 174.700 0.367 0.000 0.998 103 T CA -0.403 61.757 62.100 0.101 0.000 0.967 103 T CB 0.457 69.330 68.868 0.008 0.000 0.954 103 T HN 0.140 nan 8.240 nan 0.000 0.441 104 L N 5.535 127.015 121.223 0.428 0.000 2.275 104 L HA 0.674 5.012 4.340 -0.004 0.000 0.288 104 L C -1.177 175.799 176.870 0.176 0.000 1.046 104 L CA -0.183 54.882 54.840 0.375 0.000 0.805 104 L CB 0.183 42.394 42.059 0.254 0.000 1.193 104 L HN 0.584 nan 8.230 nan 0.000 0.426 105 L N 3.365 124.682 121.223 0.156 0.000 2.304 105 L HA 0.766 5.103 4.340 -0.004 0.000 0.268 105 L C 0.214 177.146 176.870 0.104 0.000 1.010 105 L CA -0.684 54.219 54.840 0.105 0.000 0.813 105 L CB 2.197 44.294 42.059 0.064 0.000 1.315 105 L HN 0.733 nan 8.230 nan 0.000 0.445 106 T N -2.035 112.580 114.554 0.102 0.000 2.924 106 T HA 0.720 5.067 4.350 -0.004 0.000 0.291 106 T C -0.886 173.861 174.700 0.077 0.000 1.045 106 T CA -0.709 61.433 62.100 0.069 0.000 1.015 106 T CB 2.203 71.097 68.868 0.043 0.000 1.103 106 T HN 0.775 nan 8.240 nan 0.000 0.496 107 E N 0.649 120.871 120.200 0.037 0.000 2.429 107 E HA 0.645 4.992 4.350 -0.004 0.000 0.276 107 E C -0.727 175.854 176.600 -0.032 0.000 0.953 107 E CA -1.623 54.795 56.400 0.030 0.000 0.787 107 E CB 1.638 31.366 29.700 0.046 0.000 1.307 107 E HN 0.900 nan 8.360 nan 0.000 0.458 108 A N 1.681 124.473 122.820 -0.045 0.000 2.483 108 A HA 0.269 4.587 4.320 -0.004 0.000 0.238 108 A C -1.712 175.732 177.584 -0.233 0.000 1.070 108 A CA -0.943 51.002 52.037 -0.153 0.000 0.770 108 A CB -0.305 18.649 19.000 -0.076 0.000 1.008 108 A HN 0.606 nan 8.150 nan 0.000 0.497 109 P HA -0.041 nan 4.420 nan 0.000 0.219 109 P C -0.317 176.864 177.300 -0.199 0.000 1.146 109 P CA 1.158 64.060 63.100 -0.330 0.000 0.808 109 P CB 0.023 31.458 31.700 -0.441 0.000 0.779 110 L N -0.544 120.574 121.223 -0.175 0.000 2.343 110 L HA 0.483 4.820 4.340 -0.004 0.000 0.278 110 L C -0.206 176.671 176.870 0.011 0.000 0.996 110 L CA -0.672 54.153 54.840 -0.025 0.000 0.831 110 L CB 1.435 43.528 42.059 0.056 0.000 1.232 110 L HN -0.206 nan 8.230 nan 0.000 0.413 111 N N 3.836 122.550 118.700 0.022 0.000 2.454 111 N HA 0.479 5.217 4.740 -0.004 0.000 0.291 111 N C -2.779 172.777 175.510 0.078 0.000 1.079 111 N CA -1.514 51.570 53.050 0.057 0.000 0.893 111 N CB 2.401 40.922 38.487 0.057 0.000 1.512 111 N HN 0.139 nan 8.380 nan 0.000 0.497 112 P HA -0.002 nan 4.420 nan 0.000 0.265 112 P C 0.776 178.142 177.300 0.111 0.000 1.187 112 P CA -0.159 62.999 63.100 0.097 0.000 0.766 112 P CB 0.731 32.496 31.700 0.108 0.000 0.820 113 K N 2.786 123.243 120.400 0.094 0.000 2.044 113 K HA -0.232 4.085 4.320 -0.004 0.000 0.210 113 K C 1.977 178.633 176.600 0.092 0.000 1.049 113 K CA 1.860 58.207 56.287 0.100 0.000 0.927 113 K CB -1.293 31.250 32.500 0.072 0.000 0.713 113 K HN 0.587 nan 8.250 nan 0.000 0.443 114 A N 0.973 123.839 122.820 0.078 0.000 1.940 114 A HA -0.203 4.114 4.320 -0.004 0.000 0.219 114 A C 2.027 179.657 177.584 0.078 0.000 1.176 114 A CA 2.276 54.347 52.037 0.057 0.000 0.631 114 A CB -0.911 18.119 19.000 0.050 0.000 0.814 114 A HN 0.696 nan 8.150 nan 0.000 0.446 115 N N -0.303 118.509 118.700 0.186 0.000 2.188 115 N HA -0.091 4.646 4.740 -0.004 0.000 0.184 115 N C 1.783 177.478 175.510 0.308 0.000 1.018 115 N CA 1.357 54.626 53.050 0.365 0.000 0.858 115 N CB -0.315 38.435 38.487 0.439 0.000 0.989 115 N HN 0.546 nan 8.380 nan 0.000 0.426 116 R N 0.847 121.470 120.500 0.205 0.000 2.096 116 R HA -0.048 4.289 4.340 -0.004 0.000 0.235 116 R C 1.696 178.082 176.300 0.143 0.000 1.127 116 R CA 1.114 57.317 56.100 0.172 0.000 0.968 116 R CB -0.282 30.096 30.300 0.130 0.000 0.861 116 R HN 0.463 nan 8.270 nan 0.000 0.440 117 E N 0.743 121.004 120.200 0.102 0.000 2.072 117 E HA -0.183 4.164 4.350 -0.004 0.000 0.191 117 E C 1.937 178.556 176.600 0.032 0.000 0.985 117 E CA 0.909 57.358 56.400 0.082 0.000 0.801 117 E CB 0.022 29.750 29.700 0.047 0.000 0.750 117 E HN 0.021 nan 8.360 nan 0.000 0.452 118 K N 1.443 121.777 120.400 -0.110 0.000 2.057 118 K HA -0.123 4.194 4.320 -0.004 0.000 0.207 118 K C 2.056 178.566 176.600 -0.150 0.000 1.049 118 K CA 1.205 57.272 56.287 -0.367 0.000 0.931 118 K CB -0.258 31.572 32.500 -1.117 0.000 0.714 118 K HN 0.101 nan 8.250 nan 0.000 0.440 119 M N -0.142 119.541 119.600 0.138 0.000 2.080 119 M HA -0.211 4.267 4.480 -0.004 0.000 0.260 119 M C 1.382 177.746 176.300 0.106 0.000 1.068 119 M CA 2.219 57.724 55.300 0.342 0.000 1.109 119 M CB -0.404 32.436 32.600 0.400 0.000 1.342 119 M HN 0.135 nan 8.290 nan 0.000 0.405 120 T N 0.339 114.960 114.554 0.112 0.000 2.737 120 T HA -0.234 4.114 4.350 -0.004 0.000 0.265 120 T C 1.683 176.434 174.700 0.086 0.000 1.038 120 T CA 1.823 64.002 62.100 0.131 0.000 1.144 120 T CB -0.414 68.609 68.868 0.258 0.000 0.866 120 T HN 0.570 nan 8.240 nan 0.000 0.434 121 Q N 0.400 120.274 119.800 0.124 0.000 2.077 121 Q HA -0.144 4.193 4.340 -0.004 0.000 0.206 121 Q C 2.296 178.309 176.000 0.022 0.000 0.989 121 Q CA 1.665 57.533 55.803 0.108 0.000 0.853 121 Q CB -0.354 28.456 28.738 0.120 0.000 0.907 121 Q HN 0.537 nan 8.270 nan 0.000 0.418 122 I N 0.005 120.611 120.570 0.061 0.000 2.226 122 I HA -0.294 3.873 4.170 -0.004 0.000 0.245 122 I C 2.418 178.594 176.117 0.099 0.000 1.100 122 I CA 0.763 62.137 61.300 0.124 0.000 1.374 122 I CB -0.214 37.998 38.000 0.354 0.000 1.057 122 I HN 0.370 nan 8.210 nan 0.000 0.413 123 M N -0.333 119.252 119.600 -0.026 0.000 2.117 123 M HA -0.181 4.297 4.480 -0.004 0.000 0.262 123 M C 2.336 178.461 176.300 -0.292 0.000 1.065 123 M CA 2.053 57.261 55.300 -0.153 0.000 1.114 123 M CB -0.966 31.373 32.600 -0.435 0.000 1.361 123 M HN 0.144 nan 8.290 nan 0.000 0.408 124 F N 0.467 120.270 119.950 -0.245 0.000 2.179 124 F HA -0.060 4.458 4.527 -0.015 0.000 0.292 124 F C 2.444 178.124 175.800 -0.200 0.000 1.089 124 F CA 1.073 58.866 58.000 -0.346 0.000 1.295 124 F CB -0.585 37.869 39.000 -0.910 0.000 1.041 124 F HN 0.232 nan 8.300 nan 0.000 0.487 125 E N -0.885 119.313 120.200 -0.003 0.000 2.170 125 E HA -0.070 4.278 4.350 -0.004 0.000 0.191 125 E C 1.892 178.477 176.600 -0.025 0.000 0.981 125 E CA 1.510 57.934 56.400 0.039 0.000 0.830 125 E CB -0.146 29.604 29.700 0.083 0.000 0.775 125 E HN 0.294 nan 8.360 nan 0.000 0.470 126 T N 0.096 114.594 114.554 -0.093 0.000 2.925 126 T HA 0.031 4.379 4.350 -0.004 0.000 0.245 126 T C 1.140 175.619 174.700 -0.368 0.000 1.025 126 T CA 0.547 62.481 62.100 -0.277 0.000 1.149 126 T CB -0.070 68.534 68.868 -0.440 0.000 0.866 126 T HN 0.029 nan 8.240 nan 0.000 0.437 127 F N 1.838 121.798 119.950 0.017 0.000 2.776 127 F HA 0.203 4.727 4.527 -0.005 0.000 0.300 127 F C 1.248 176.992 175.800 -0.093 0.000 1.116 127 F CA -0.448 57.541 58.000 -0.019 0.000 1.375 127 F CB -0.957 38.039 39.000 -0.007 0.000 1.109 127 F HN 0.025 nan 8.300 nan 0.000 0.585 128 N N -0.234 118.495 118.700 0.047 0.000 2.721 128 N HA -0.151 4.586 4.740 -0.004 0.000 0.249 128 N C 0.001 175.505 175.510 -0.010 0.000 1.072 128 N CA 0.365 53.436 53.050 0.035 0.000 0.710 128 N CB -2.737 35.770 38.487 0.034 0.000 0.993 128 N HN 0.307 nan 8.380 nan 0.000 0.547 129 V N -2.013 117.832 119.914 -0.115 0.000 2.872 129 V HA 0.263 4.381 4.120 -0.004 0.000 0.307 129 V C -0.101 175.952 176.094 -0.069 0.000 1.072 129 V CA -0.534 61.646 62.300 -0.201 0.000 1.148 129 V CB 0.975 32.564 31.823 -0.389 0.000 0.954 129 V HN 0.167 nan 8.190 nan 0.000 0.490 130 P HA 0.210 nan 4.420 nan 0.000 0.221 130 P C 0.322 177.665 177.300 0.073 0.000 1.155 130 P CA 1.514 64.617 63.100 0.006 0.000 0.812 130 P CB 0.387 32.034 31.700 -0.088 0.000 0.801 131 A N -0.868 121.920 122.820 -0.053 0.000 2.594 131 A HA 0.776 5.093 4.320 -0.004 0.000 0.295 131 A C -1.160 176.402 177.584 -0.037 0.000 1.071 131 A CA -0.546 51.499 52.037 0.012 0.000 0.685 131 A CB 1.633 20.450 19.000 -0.305 0.000 1.285 131 A HN 0.009 nan 8.150 nan 0.000 0.405 132 M N 1.155 120.936 119.600 0.302 0.000 2.520 132 M HA 0.664 5.142 4.480 -0.004 0.000 0.283 132 M C -2.385 174.310 176.300 0.658 0.000 1.237 132 M CA -0.490 54.996 55.300 0.311 0.000 0.885 132 M CB 2.437 34.947 32.600 -0.149 0.000 1.727 132 M HN 0.963 nan 8.290 nan 0.000 0.468 133 Y N 1.422 121.981 120.300 0.433 0.000 2.581 133 Y HA 0.665 5.215 4.550 0.001 0.000 0.337 133 Y C -2.052 173.955 175.900 0.179 0.000 1.108 133 Y CA -0.650 57.610 58.100 0.265 0.000 1.033 133 Y CB 1.834 40.390 38.460 0.159 0.000 1.318 133 Y HN 0.415 nan 8.280 nan 0.000 0.459 134 V N 4.906 124.696 119.914 -0.207 0.000 2.531 134 V HA 0.935 5.053 4.120 -0.004 0.000 0.301 134 V C -1.190 174.863 176.094 -0.069 0.000 1.034 134 V CA -0.044 62.230 62.300 -0.043 0.000 0.865 134 V CB 1.050 32.853 31.823 -0.033 0.000 0.995 134 V HN 1.008 nan 8.190 nan 0.000 0.424 135 A N 6.519 129.418 122.820 0.132 0.000 2.337 135 A HA 0.828 5.145 4.320 -0.004 0.000 0.331 135 A C -0.429 177.169 177.584 0.022 0.000 1.137 135 A CA -0.842 51.280 52.037 0.143 0.000 0.807 135 A CB 1.067 20.162 19.000 0.158 0.000 1.250 135 A HN 0.861 nan 8.150 nan 0.000 0.468 136 I N 1.908 122.467 120.570 -0.018 0.000 2.556 136 I HA -0.037 4.131 4.170 -0.004 0.000 0.284 136 I C 1.472 177.526 176.117 -0.105 0.000 1.114 136 I CA 0.156 61.413 61.300 -0.071 0.000 1.418 136 I CB 0.942 38.888 38.000 -0.090 0.000 1.394 136 I HN 0.904 nan 8.210 nan 0.000 0.552 137 Q N 4.700 124.443 119.800 -0.094 0.000 2.045 137 Q HA -0.269 4.068 4.340 -0.004 0.000 0.206 137 Q C 2.266 178.195 176.000 -0.118 0.000 0.991 137 Q CA 2.362 58.114 55.803 -0.085 0.000 0.851 137 Q CB -0.215 28.489 28.738 -0.056 0.000 0.911 137 Q HN 0.910 nan 8.270 nan 0.000 0.418 138 A N 0.098 122.842 122.820 -0.127 0.000 1.933 138 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 138 A C 2.330 179.797 177.584 -0.195 0.000 1.175 138 A CA 1.443 53.405 52.037 -0.125 0.000 0.628 138 A CB -0.689 18.251 19.000 -0.101 0.000 0.814 138 A HN 0.236 nan 8.150 nan 0.000 0.444 139 V N 0.202 119.960 119.914 -0.260 0.000 2.343 139 V HA -0.261 3.856 4.120 -0.004 0.000 0.247 139 V C 2.547 178.185 176.094 -0.761 0.000 1.051 139 V CA 1.930 63.953 62.300 -0.462 0.000 1.036 139 V CB -0.784 30.792 31.823 -0.411 0.000 0.654 139 V HN 0.589 nan 8.190 nan 0.000 0.451 140 L N -0.239 120.675 121.223 -0.514 0.000 2.042 140 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 140 L C 2.630 179.355 176.870 -0.241 0.000 1.076 140 L CA 1.677 56.278 54.840 -0.398 0.000 0.749 140 L CB -0.750 41.192 42.059 -0.195 0.000 0.893 140 L HN 0.299 nan 8.230 nan 0.000 0.432 141 S N 0.100 115.695 115.700 -0.175 0.000 2.368 141 S HA -0.183 4.284 4.470 -0.004 0.000 0.225 141 S C 1.878 176.433 174.600 -0.074 0.000 1.030 141 S CA 1.245 59.396 58.200 -0.082 0.000 0.999 141 S CB -0.328 62.837 63.200 -0.058 0.000 0.844 141 S HN 0.234 nan 8.310 nan 0.000 0.459 142 L N 0.956 122.092 121.223 -0.145 0.000 2.012 142 L HA -0.130 4.207 4.340 -0.004 0.000 0.210 142 L C 1.982 178.877 176.870 0.042 0.000 1.073 142 L CA 1.837 56.631 54.840 -0.077 0.000 0.748 142 L CB -0.847 41.138 42.059 -0.124 0.000 0.891 142 L HN 0.260 nan 8.230 nan 0.000 0.431 143 Y N -0.121 120.138 120.300 -0.068 0.000 2.165 143 Y HA -0.163 4.384 4.550 -0.005 0.000 0.286 143 Y C 2.617 178.483 175.900 -0.057 0.000 1.155 143 Y CA 0.676 58.727 58.100 -0.081 0.000 1.164 143 Y CB -1.706 36.677 38.460 -0.128 0.000 0.978 143 Y HN 0.307 nan 8.280 nan 0.000 0.513 144 A N -0.267 122.619 122.820 0.110 0.000 2.070 144 A HA -0.151 4.167 4.320 -0.004 0.000 0.220 144 A C 2.349 179.971 177.584 0.063 0.000 1.159 144 A CA 1.778 53.859 52.037 0.073 0.000 0.656 144 A CB -0.902 18.138 19.000 0.067 0.000 0.800 144 A HN 0.462 nan 8.150 nan 0.000 0.453 145 S N -1.878 113.856 115.700 0.057 0.000 2.603 145 S HA 0.369 4.836 4.470 -0.004 0.000 0.220 145 S C 1.302 175.930 174.600 0.046 0.000 0.967 145 S CA 1.042 59.270 58.200 0.047 0.000 0.920 145 S CB -0.328 62.895 63.200 0.039 0.000 0.773 145 S HN 1.924 nan 8.310 nan 0.000 0.529 146 G N 0.873 109.704 108.800 0.052 0.000 2.132 146 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.228 146 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.228 146 G C -0.067 174.855 174.900 0.036 0.000 1.000 146 G CA -0.173 44.947 45.100 0.034 0.000 0.693 146 G HN 0.621 nan 8.290 nan 0.000 0.515 147 R N -0.977 119.561 120.500 0.064 0.000 2.803 147 R HA 0.702 5.039 4.340 -0.004 0.000 0.276 147 R C 1.182 177.551 176.300 0.116 0.000 0.978 147 R CA -0.135 56.004 56.100 0.066 0.000 0.939 147 R CB 1.326 31.660 30.300 0.057 0.000 1.179 147 R HN 0.271 nan 8.270 nan 0.000 0.472 148 T N -3.471 111.133 114.554 0.082 0.000 3.003 148 T HA 0.150 4.498 4.350 -0.004 0.000 0.261 148 T C 0.400 175.151 174.700 0.085 0.000 1.003 148 T CA 0.023 62.191 62.100 0.112 0.000 0.917 148 T CB 0.537 69.422 68.868 0.029 0.000 1.084 148 T HN 0.393 nan 8.240 nan 0.000 0.522 149 T N 1.160 115.750 114.554 0.059 0.000 2.848 149 T HA 0.740 5.088 4.350 -0.004 0.000 0.285 149 T C -0.142 174.577 174.700 0.033 0.000 0.995 149 T CA -0.230 61.897 62.100 0.044 0.000 0.970 149 T CB 1.652 70.545 68.868 0.042 0.000 0.976 149 T HN 0.708 nan 8.240 nan 0.000 0.441 150 G N 1.406 110.217 108.800 0.018 0.000 2.320 150 G HA2 0.429 4.387 3.960 -0.004 0.000 0.297 150 G HA3 0.429 4.387 3.960 -0.004 0.000 0.297 150 G C -2.155 172.739 174.900 -0.010 0.000 1.344 150 G CA -0.846 44.259 45.100 0.009 0.000 0.851 150 G HN 0.846 nan 8.290 nan 0.000 0.567 151 I N 0.686 121.247 120.570 -0.015 0.000 2.418 151 I HA 0.651 4.818 4.170 -0.004 0.000 0.287 151 I C -0.624 175.484 176.117 -0.016 0.000 1.008 151 I CA -1.041 60.242 61.300 -0.028 0.000 1.104 151 I CB 1.577 39.545 38.000 -0.053 0.000 1.264 151 I HN 0.346 nan 8.210 nan 0.000 0.438 152 V N 7.862 127.763 119.914 -0.023 0.000 2.481 152 V HA 0.316 4.433 4.120 -0.004 0.000 0.286 152 V C -0.260 175.831 176.094 -0.005 0.000 1.042 152 V CA -0.652 61.638 62.300 -0.017 0.000 0.928 152 V CB 1.605 33.404 31.823 -0.040 0.000 0.986 152 V HN 0.540 nan 8.190 nan 0.000 0.462 153 L N 4.553 125.779 121.223 0.005 0.000 2.262 153 L HA 0.614 4.952 4.340 -0.004 0.000 0.288 153 L C -0.656 176.219 176.870 0.008 0.000 1.035 153 L CA 0.208 55.053 54.840 0.008 0.000 0.820 153 L CB 1.124 43.188 42.059 0.009 0.000 1.204 153 L HN 0.666 nan 8.230 nan 0.000 0.424 154 D N 2.829 123.240 120.400 0.018 0.000 2.425 154 D HA 0.447 5.085 4.640 -0.004 0.000 0.240 154 D C -1.351 174.964 176.300 0.025 0.000 1.080 154 D CA 0.096 54.106 54.000 0.018 0.000 0.836 154 D CB 1.553 42.364 40.800 0.018 0.000 1.125 154 D HN 0.406 nan 8.370 nan 0.000 0.525 155 S N 2.481 118.184 115.700 0.005 0.000 2.707 155 S HA 0.754 5.221 4.470 -0.004 0.000 0.303 155 S C 0.092 174.685 174.600 -0.012 0.000 1.132 155 S CA -0.414 57.783 58.200 -0.005 0.000 1.046 155 S CB 0.785 63.979 63.200 -0.010 0.000 1.004 155 S HN 0.507 nan 8.310 nan 0.000 0.483 156 G N 2.559 111.350 108.800 -0.015 0.000 3.194 156 G HA2 0.277 4.235 3.960 -0.004 0.000 0.160 156 G HA3 0.277 4.235 3.960 -0.004 0.000 0.160 156 G C 0.127 175.006 174.900 -0.034 0.000 1.267 156 G CA -0.133 44.950 45.100 -0.029 0.000 0.962 156 G HN 0.611 nan 8.290 nan 0.000 0.612 157 D N -1.527 118.848 120.400 -0.043 0.000 2.271 157 D HA 0.147 4.784 4.640 -0.004 0.000 0.206 157 D C 2.072 178.326 176.300 -0.077 0.000 0.967 157 D CA 1.440 55.407 54.000 -0.054 0.000 0.867 157 D CB 0.113 40.880 40.800 -0.055 0.000 0.960 157 D HN 0.364 nan 8.370 nan 0.000 0.509 158 G N -0.771 107.984 108.800 -0.074 0.000 2.727 158 G HA2 0.340 4.297 3.960 -0.004 0.000 0.207 158 G HA3 0.340 4.297 3.960 -0.004 0.000 0.207 158 G C -0.129 174.725 174.900 -0.077 0.000 1.060 158 G CA 0.170 45.215 45.100 -0.092 0.000 0.814 158 G HN 0.191 nan 8.290 nan 0.000 0.576 159 V N -0.137 119.742 119.914 -0.058 0.000 3.204 159 V HA 0.708 4.825 4.120 -0.004 0.000 0.298 159 V C -1.531 174.512 176.094 -0.085 0.000 1.328 159 V CA -0.410 61.837 62.300 -0.088 0.000 1.035 159 V CB 2.314 34.101 31.823 -0.061 0.000 1.095 159 V HN 0.051 nan 8.190 nan 0.000 0.442 160 T N 3.213 117.655 114.554 -0.187 0.000 2.861 160 T HA 0.760 5.107 4.350 -0.004 0.000 0.287 160 T C -1.477 173.043 174.700 -0.301 0.000 1.003 160 T CA -0.284 61.730 62.100 -0.144 0.000 0.977 160 T CB 1.188 69.982 68.868 -0.124 0.000 0.996 160 T HN 0.808 nan 8.240 nan 0.000 0.448 161 H N 0.937 119.979 119.070 -0.046 0.000 2.821 161 H HA 0.487 5.041 4.556 -0.004 0.000 0.373 161 H C -0.284 175.016 175.328 -0.045 0.000 1.165 161 H CA -0.876 55.145 56.048 -0.045 0.000 1.154 161 H CB 1.325 31.062 29.762 -0.041 0.000 1.765 161 H HN 0.399 nan 8.280 nan 0.000 0.549 162 N N 1.452 120.200 118.700 0.081 0.000 2.408 162 N HA 0.342 5.080 4.740 -0.004 0.000 0.280 162 N C -1.201 174.325 175.510 0.027 0.000 1.002 162 N CA -0.419 52.649 53.050 0.029 0.000 0.907 162 N CB 2.620 41.103 38.487 -0.006 0.000 1.161 162 N HN 0.127 nan 8.380 nan 0.000 0.488 163 V N 3.667 123.581 119.914 0.000 0.000 2.419 163 V HA 0.320 4.438 4.120 -0.004 0.000 0.287 163 V C -2.288 173.787 176.094 -0.032 0.000 1.017 163 V CA -1.575 60.712 62.300 -0.021 0.000 0.844 163 V CB 1.816 33.611 31.823 -0.046 0.000 1.011 163 V HN 0.533 nan 8.190 nan 0.000 0.429 164 P HA 0.542 nan 4.420 nan 0.000 0.280 164 P C -0.855 176.437 177.300 -0.014 0.000 1.244 164 P CA -0.171 62.911 63.100 -0.031 0.000 0.784 164 P CB 1.553 33.230 31.700 -0.040 0.000 0.913 165 I N 1.977 122.543 120.570 -0.007 0.000 2.534 165 I HA 0.226 4.393 4.170 -0.004 0.000 0.288 165 I C -0.927 175.212 176.117 0.037 0.000 1.077 165 I CA -0.970 60.337 61.300 0.012 0.000 1.051 165 I CB 2.338 40.325 38.000 -0.023 0.000 1.234 165 I HN 0.212 nan 8.210 nan 0.000 0.425 166 Y N 4.585 124.929 120.300 0.073 0.000 2.331 166 Y HA 0.283 4.831 4.550 -0.004 0.000 0.334 166 Y C 0.194 176.171 175.900 0.128 0.000 0.960 166 Y CA -1.079 57.070 58.100 0.083 0.000 1.130 166 Y CB 1.268 39.772 38.460 0.073 0.000 1.164 166 Y HN 0.822 nan 8.280 nan 0.000 0.458 167 E N 3.094 123.354 120.200 0.101 0.000 2.269 167 E HA -0.266 4.081 4.350 -0.004 0.000 0.223 167 E C 1.156 177.814 176.600 0.097 0.000 1.244 167 E CA 1.447 57.911 56.400 0.106 0.000 0.713 167 E CB -1.468 28.308 29.700 0.127 0.000 1.178 167 E HN 1.756 nan 8.360 nan 0.000 0.370 168 G N -1.221 107.604 108.800 0.043 0.000 2.195 168 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.246 168 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.246 168 G C -0.157 174.549 174.900 -0.322 0.000 0.984 168 G CA 0.313 45.363 45.100 -0.082 0.000 0.633 168 G HN 0.268 nan 8.290 nan 0.000 0.525 169 Y N 1.045 121.403 120.300 0.097 0.000 2.350 169 Y HA 0.688 5.235 4.550 -0.006 0.000 0.338 169 Y C 0.681 176.592 175.900 0.019 0.000 0.961 169 Y CA -0.512 57.623 58.100 0.058 0.000 1.100 169 Y CB 1.881 40.371 38.460 0.051 0.000 1.179 169 Y HN 0.466 nan 8.280 nan 0.000 0.454 170 A N 3.814 126.707 122.820 0.123 0.000 2.483 170 A HA 0.331 4.648 4.320 -0.004 0.000 0.238 170 A C -0.438 177.188 177.584 0.070 0.000 1.070 170 A CA -0.184 51.884 52.037 0.051 0.000 0.770 170 A CB 0.057 19.057 19.000 0.001 0.000 1.008 170 A HN 0.841 nan 8.150 nan 0.000 0.497 171 L N 4.525 125.773 121.223 0.041 0.000 2.315 171 L HA 0.247 4.585 4.340 -0.004 0.000 0.278 171 L C -1.217 175.668 176.870 0.025 0.000 1.088 171 L CA -1.545 53.323 54.840 0.048 0.000 0.899 171 L CB 1.274 43.359 42.059 0.044 0.000 1.277 171 L HN 0.641 nan 8.230 nan 0.000 0.431 172 P HA -0.205 nan 4.420 nan 0.000 0.218 172 P C 1.119 178.337 177.300 -0.135 0.000 1.148 172 P CA 1.415 64.456 63.100 -0.097 0.000 0.822 172 P CB 0.120 31.713 31.700 -0.178 0.000 0.784 173 H N -0.417 118.652 119.070 -0.002 0.000 2.524 173 H HA 0.176 4.730 4.556 -0.003 0.000 0.282 173 H C 1.586 176.907 175.328 -0.012 0.000 1.016 173 H CA 1.231 57.276 56.048 -0.005 0.000 1.270 173 H CB 0.001 29.759 29.762 -0.007 0.000 1.394 173 H HN 0.177 nan 8.280 nan 0.000 0.568 174 A N 0.645 123.509 122.820 0.073 0.000 2.348 174 A HA 0.200 4.518 4.320 -0.004 0.000 0.224 174 A C 0.961 178.546 177.584 0.002 0.000 1.227 174 A CA -0.348 51.704 52.037 0.024 0.000 0.885 174 A CB -0.024 18.979 19.000 0.005 0.000 0.933 174 A HN 0.088 nan 8.150 nan 0.000 0.506 175 I N 1.816 122.389 120.570 0.004 0.000 2.648 175 I HA 0.076 4.243 4.170 -0.004 0.000 0.284 175 I C 0.059 176.191 176.117 0.026 0.000 1.153 175 I CA 0.387 61.696 61.300 0.014 0.000 1.426 175 I CB 0.674 38.681 38.000 0.013 0.000 1.381 175 I HN 0.223 nan 8.210 nan 0.000 0.571 176 M N 6.549 126.168 119.600 0.031 0.000 2.598 176 M HA 0.515 4.992 4.480 -0.004 0.000 0.317 176 M C -0.460 175.846 176.300 0.010 0.000 1.179 176 M CA -0.544 54.761 55.300 0.010 0.000 0.936 176 M CB 1.915 34.502 32.600 -0.021 0.000 1.713 176 M HN 0.526 nan 8.290 nan 0.000 0.460 177 R N 1.783 122.244 120.500 -0.066 0.000 2.628 177 R HA 0.773 5.111 4.340 -0.004 0.000 0.288 177 R C -2.114 174.063 176.300 -0.205 0.000 0.980 177 R CA -0.625 55.334 56.100 -0.235 0.000 0.891 177 R CB 1.618 31.797 30.300 -0.203 0.000 1.188 177 R HN 0.591 nan 8.270 nan 0.000 0.450 178 L N 3.377 124.446 121.223 -0.257 0.000 2.362 178 L HA 0.323 4.661 4.340 -0.004 0.000 0.275 178 L C 0.908 177.662 176.870 -0.192 0.000 0.998 178 L CA -0.411 54.319 54.840 -0.183 0.000 0.820 178 L CB 1.951 43.919 42.059 -0.152 0.000 1.270 178 L HN 0.677 nan 8.230 nan 0.000 0.415 179 D N 0.973 121.288 120.400 -0.142 0.000 2.149 179 D HA -0.121 4.516 4.640 -0.004 0.000 0.198 179 D C 0.868 177.100 176.300 -0.113 0.000 0.990 179 D CA 1.244 55.172 54.000 -0.120 0.000 0.839 179 D CB 0.329 41.075 40.800 -0.090 0.000 0.948 179 D HN 0.283 nan 8.370 nan 0.000 0.460 180 L N 0.399 121.556 121.223 -0.110 0.000 2.513 180 L HA 0.224 4.562 4.340 -0.004 0.000 0.272 180 L C -0.080 176.736 176.870 -0.090 0.000 1.187 180 L CA 0.284 55.065 54.840 -0.097 0.000 0.895 180 L CB 0.496 42.493 42.059 -0.103 0.000 1.147 180 L HN -0.018 nan 8.230 nan 0.000 0.483 181 A N 3.608 126.387 122.820 -0.069 0.000 3.136 181 A HA 0.643 4.960 4.320 -0.004 0.000 0.299 181 A C 0.906 178.478 177.584 -0.020 0.000 1.197 181 A CA -0.061 51.948 52.037 -0.047 0.000 0.640 181 A CB -0.222 18.745 19.000 -0.055 0.000 1.440 181 A HN 0.740 nan 8.150 nan 0.000 0.614 182 G N -0.493 108.303 108.800 -0.008 0.000 2.422 182 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.218 182 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.218 182 G C 1.425 176.325 174.900 0.001 0.000 1.146 182 G CA 1.324 46.436 45.100 0.019 0.000 0.769 182 G HN 0.710 nan 8.290 nan 0.000 0.547 183 R N 0.234 120.712 120.500 -0.037 0.000 2.096 183 R HA -0.076 4.261 4.340 -0.004 0.000 0.235 183 R C 2.001 178.283 176.300 -0.029 0.000 1.127 183 R CA 1.555 57.625 56.100 -0.050 0.000 0.968 183 R CB -0.173 30.061 30.300 -0.110 0.000 0.861 183 R HN 0.201 nan 8.270 nan 0.000 0.440 184 D N 0.569 120.950 120.400 -0.031 0.000 2.144 184 D HA -0.164 4.474 4.640 -0.004 0.000 0.199 184 D C 1.959 178.277 176.300 0.030 0.000 0.984 184 D CA 1.038 55.030 54.000 -0.014 0.000 0.834 184 D CB -0.108 40.668 40.800 -0.041 0.000 0.955 184 D HN 0.289 nan 8.370 nan 0.000 0.465 185 L N 0.581 121.826 121.223 0.036 0.000 2.046 185 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 185 L C 2.533 179.454 176.870 0.085 0.000 1.077 185 L CA 1.114 56.005 54.840 0.084 0.000 0.747 185 L CB -0.769 41.346 42.059 0.092 0.000 0.896 185 L HN 0.010 nan 8.230 nan 0.000 0.432 186 T N -0.687 113.891 114.554 0.040 0.000 2.684 186 T HA -0.198 4.149 4.350 -0.004 0.000 0.267 186 T C 1.456 176.156 174.700 -0.001 0.000 1.036 186 T CA 1.697 63.795 62.100 -0.003 0.000 1.148 186 T CB -0.271 68.586 68.868 -0.019 0.000 0.863 186 T HN 0.320 nan 8.240 nan 0.000 0.436 187 D N -0.118 120.300 120.400 0.029 0.000 2.144 187 D HA -0.069 4.568 4.640 -0.004 0.000 0.199 187 D C 1.687 178.042 176.300 0.091 0.000 0.984 187 D CA 0.839 54.866 54.000 0.045 0.000 0.834 187 D CB -0.372 40.454 40.800 0.042 0.000 0.955 187 D HN 0.419 nan 8.370 nan 0.000 0.465 188 Y N 1.117 121.398 120.300 -0.031 0.000 2.242 188 Y HA -0.101 4.447 4.550 -0.004 0.000 0.291 188 Y C 2.045 177.917 175.900 -0.047 0.000 1.137 188 Y CA 0.672 58.753 58.100 -0.031 0.000 1.181 188 Y CB -0.450 37.986 38.460 -0.040 0.000 0.989 188 Y HN -0.089 nan 8.280 nan 0.000 0.527 189 L N 0.136 121.276 121.223 -0.138 0.000 2.083 189 L HA -0.225 4.112 4.340 -0.004 0.000 0.209 189 L C 2.181 178.930 176.870 -0.202 0.000 1.083 189 L CA 1.877 56.567 54.840 -0.251 0.000 0.752 189 L CB -0.719 41.227 42.059 -0.187 0.000 0.899 189 L HN 0.309 nan 8.230 nan 0.000 0.433 190 M N -0.784 118.745 119.600 -0.118 0.000 2.108 190 M HA -0.264 4.214 4.480 -0.004 0.000 0.261 190 M C 2.330 178.654 176.300 0.040 0.000 1.066 190 M CA 2.080 57.370 55.300 -0.017 0.000 1.107 190 M CB -0.482 32.142 32.600 0.040 0.000 1.356 190 M HN 0.213 nan 8.290 nan 0.000 0.406 191 K N 1.417 121.809 120.400 -0.014 0.000 2.026 191 K HA -0.173 4.144 4.320 -0.004 0.000 0.208 191 K C 1.788 178.352 176.600 -0.061 0.000 1.048 191 K CA 1.718 58.003 56.287 -0.005 0.000 0.929 191 K CB -0.298 32.224 32.500 0.038 0.000 0.713 191 K HN 0.532 nan 8.250 nan 0.000 0.439 192 I N -1.592 118.850 120.570 -0.213 0.000 2.617 192 I HA -0.125 4.042 4.170 -0.004 0.000 0.256 192 I C 1.845 177.911 176.117 -0.085 0.000 1.167 192 I CA 0.815 61.985 61.300 -0.215 0.000 1.469 192 I CB -0.255 37.482 38.000 -0.438 0.000 1.098 192 I HN 0.054 nan 8.210 nan 0.000 0.436 193 L N 1.145 122.360 121.223 -0.014 0.000 2.093 193 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 193 L C 2.703 179.732 176.870 0.265 0.000 1.085 193 L CA 1.646 56.603 54.840 0.195 0.000 0.755 193 L CB -0.826 41.391 42.059 0.264 0.000 0.904 193 L HN 0.282 nan 8.230 nan 0.000 0.435 194 T N -0.740 113.934 114.554 0.200 0.000 2.746 194 T HA -0.194 4.154 4.350 -0.004 0.000 0.267 194 T C 1.685 176.398 174.700 0.020 0.000 1.039 194 T CA 1.309 63.476 62.100 0.112 0.000 1.142 194 T CB -0.163 68.761 68.868 0.092 0.000 0.866 194 T HN 0.389 nan 8.240 nan 0.000 0.444 195 E N 0.537 120.739 120.200 0.003 0.000 2.153 195 E HA -0.138 4.210 4.350 -0.004 0.000 0.194 195 E C 2.342 178.905 176.600 -0.060 0.000 0.988 195 E CA 0.686 57.070 56.400 -0.026 0.000 0.811 195 E CB -0.087 29.599 29.700 -0.023 0.000 0.746 195 E HN 0.143 nan 8.360 nan 0.000 0.466 196 R N -0.087 120.370 120.500 -0.072 0.000 2.189 196 R HA -0.080 4.257 4.340 -0.004 0.000 0.223 196 R C 1.188 177.309 176.300 -0.298 0.000 1.092 196 R CA 1.594 57.604 56.100 -0.149 0.000 0.989 196 R CB -0.036 30.203 30.300 -0.101 0.000 0.876 196 R HN 0.242 nan 8.270 nan 0.000 0.457 197 G N -3.237 105.389 108.800 -0.290 0.000 2.227 197 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.168 197 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.168 197 G C -0.425 174.259 174.900 -0.360 0.000 1.006 197 G CA -0.126 44.778 45.100 -0.328 0.000 0.684 197 G HN 0.174 nan 8.290 nan 0.000 0.489 198 Y N 0.825 121.100 120.300 -0.041 0.000 2.356 198 Y HA 0.758 5.305 4.550 -0.004 0.000 0.341 198 Y C 1.032 176.800 175.900 -0.221 0.000 1.343 198 Y CA -0.688 57.328 58.100 -0.140 0.000 1.570 198 Y CB 1.069 39.497 38.460 -0.054 0.000 1.558 198 Y HN 0.155 nan 8.280 nan 0.000 0.557 199 S N 0.644 116.165 115.700 -0.298 0.000 2.746 199 S HA 0.571 5.038 4.470 -0.004 0.000 0.273 199 S C -1.932 172.338 174.600 -0.551 0.000 1.172 199 S CA -0.487 57.543 58.200 -0.283 0.000 1.116 199 S CB -0.786 62.303 63.200 -0.185 0.000 1.057 199 S HN 0.379 nan 8.310 nan 0.000 0.483 200 F N 4.250 124.222 119.950 0.036 0.000 2.430 200 F HA 0.426 4.951 4.527 -0.004 0.000 0.362 200 F C 0.855 176.660 175.800 0.008 0.000 1.103 200 F CA -0.677 57.330 58.000 0.011 0.000 1.045 200 F CB 1.912 40.907 39.000 -0.009 0.000 1.276 200 F HN 0.406 nan 8.300 nan 0.000 0.444 201 V N -1.718 118.278 119.914 0.137 0.000 3.332 201 V HA 0.192 4.309 4.120 -0.004 0.000 0.263 201 V C 0.606 176.743 176.094 0.072 0.000 1.562 201 V CA 0.435 62.786 62.300 0.085 0.000 1.040 201 V CB 0.176 32.025 31.823 0.044 0.000 0.857 201 V HN 0.540 nan 8.190 nan 0.000 0.428 202 T N -0.531 114.069 114.554 0.076 0.000 2.847 202 T HA 0.332 4.680 4.350 -0.004 0.000 0.279 202 T C 1.479 176.218 174.700 0.065 0.000 0.984 202 T CA 0.727 62.863 62.100 0.059 0.000 0.988 202 T CB 1.245 70.142 68.868 0.049 0.000 1.040 202 T HN 0.647 nan 8.240 nan 0.000 0.528 203 T N -0.899 113.687 114.554 0.053 0.000 2.788 203 T HA -0.071 4.276 4.350 -0.004 0.000 0.268 203 T C 2.289 177.021 174.700 0.054 0.000 1.044 203 T CA 1.041 63.173 62.100 0.054 0.000 1.139 203 T CB -1.000 67.897 68.868 0.048 0.000 0.867 203 T HN 0.840 nan 8.240 nan 0.000 0.454 204 A N 1.834 124.685 122.820 0.051 0.000 1.898 204 A HA -0.040 4.277 4.320 -0.004 0.000 0.216 204 A C 2.283 179.910 177.584 0.071 0.000 1.181 204 A CA 1.537 53.605 52.037 0.052 0.000 0.620 204 A CB -0.697 18.330 19.000 0.045 0.000 0.819 204 A HN 0.663 nan 8.150 nan 0.000 0.442 205 E N -0.786 119.474 120.200 0.100 0.000 2.204 205 E HA -0.168 4.180 4.350 -0.004 0.000 0.195 205 E C 2.220 178.873 176.600 0.087 0.000 0.990 205 E CA 0.722 57.220 56.400 0.164 0.000 0.821 205 E CB -0.135 29.726 29.700 0.268 0.000 0.750 205 E HN 0.543 nan 8.360 nan 0.000 0.477 206 R N 0.872 121.409 120.500 0.061 0.000 2.081 206 R HA -0.167 4.171 4.340 -0.004 0.000 0.235 206 R C 1.843 178.140 176.300 -0.005 0.000 1.131 206 R CA 1.197 57.310 56.100 0.021 0.000 0.960 206 R CB 0.134 30.457 30.300 0.039 0.000 0.856 206 R HN 0.087 nan 8.270 nan 0.000 0.436 207 E N 0.459 120.669 120.200 0.016 0.000 2.106 207 E HA -0.154 4.194 4.350 -0.004 0.000 0.192 207 E C 2.051 178.643 176.600 -0.015 0.000 0.984 207 E CA 0.952 57.357 56.400 0.009 0.000 0.806 207 E CB -0.150 29.566 29.700 0.027 0.000 0.750 207 E HN 0.438 nan 8.360 nan 0.000 0.458 208 I N 0.577 121.141 120.570 -0.010 0.000 2.179 208 I HA -0.241 3.927 4.170 -0.004 0.000 0.242 208 I C 2.357 178.351 176.117 -0.206 0.000 1.088 208 I CA 0.854 62.133 61.300 -0.035 0.000 1.357 208 I CB -0.265 37.760 38.000 0.041 0.000 1.051 208 I HN -0.075 nan 8.210 nan 0.000 0.409 209 V N 0.689 120.434 119.914 -0.280 0.000 2.515 209 V HA -0.222 3.895 4.120 -0.004 0.000 0.250 209 V C 2.576 178.519 176.094 -0.251 0.000 1.058 209 V CA 1.541 63.596 62.300 -0.408 0.000 1.064 209 V CB -0.836 30.714 31.823 -0.455 0.000 0.675 209 V HN 0.404 nan 8.190 nan 0.000 0.461 210 R N 0.427 120.841 120.500 -0.143 0.000 2.091 210 R HA -0.254 4.083 4.340 -0.004 0.000 0.238 210 R C 2.091 178.334 176.300 -0.095 0.000 1.136 210 R CA 2.405 58.452 56.100 -0.089 0.000 0.959 210 R CB -0.384 29.890 30.300 -0.042 0.000 0.856 210 R HN 0.597 nan 8.270 nan 0.000 0.437 211 D N -0.120 120.225 120.400 -0.093 0.000 2.117 211 D HA -0.110 4.527 4.640 -0.004 0.000 0.198 211 D C 1.931 178.161 176.300 -0.117 0.000 0.982 211 D CA 1.248 55.219 54.000 -0.047 0.000 0.828 211 D CB 0.027 40.854 40.800 0.046 0.000 0.967 211 D HN 0.301 nan 8.370 nan 0.000 0.464 212 I N 0.363 120.724 120.570 -0.348 0.000 2.163 212 I HA -0.269 3.898 4.170 -0.004 0.000 0.243 212 I C 2.508 178.497 176.117 -0.215 0.000 1.085 212 I CA 1.125 62.125 61.300 -0.500 0.000 1.347 212 I CB -0.361 37.183 38.000 -0.760 0.000 1.044 212 I HN 0.068 nan 8.210 nan 0.000 0.408 213 K N 1.298 121.601 120.400 -0.162 0.000 2.032 213 K HA -0.240 4.077 4.320 -0.004 0.000 0.209 213 K C 1.939 178.535 176.600 -0.007 0.000 1.048 213 K CA 1.908 58.171 56.287 -0.040 0.000 0.927 213 K CB -0.082 32.409 32.500 -0.016 0.000 0.712 213 K HN 0.368 nan 8.250 nan 0.000 0.441 214 E N 0.082 120.248 120.200 -0.058 0.000 2.150 214 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 214 E C 1.978 178.557 176.600 -0.033 0.000 0.985 214 E CA 1.116 57.466 56.400 -0.084 0.000 0.814 214 E CB 0.144 29.799 29.700 -0.075 0.000 0.752 214 E HN 0.312 nan 8.360 nan 0.000 0.466 215 K N -0.020 120.384 120.400 0.007 0.000 2.166 215 K HA 0.077 4.394 4.320 -0.004 0.000 0.201 215 K C 1.744 178.390 176.600 0.075 0.000 1.052 215 K CA 0.646 56.964 56.287 0.052 0.000 0.969 215 K CB 0.392 32.959 32.500 0.110 0.000 0.761 215 K HN 0.068 nan 8.250 nan 0.000 0.459 216 L N -0.303 120.967 121.223 0.079 0.000 2.878 216 L HA 0.194 4.531 4.340 -0.004 0.000 0.253 216 L C 0.300 177.294 176.870 0.207 0.000 1.135 216 L CA -0.442 54.472 54.840 0.123 0.000 0.943 216 L CB 0.946 43.054 42.059 0.082 0.000 1.307 216 L HN 0.063 nan 8.230 nan 0.000 0.545 217 C N 0.712 120.137 119.300 0.208 0.000 2.520 217 C HA 0.464 4.921 4.460 -0.004 0.000 0.376 217 C C -0.078 175.200 174.990 0.480 0.000 1.268 217 C CA -0.367 58.821 59.018 0.284 0.000 2.414 217 C CB -0.052 27.873 27.740 0.310 0.000 2.521 217 C HN 0.400 nan 8.230 nan 0.000 0.618 218 Y N -1.460 119.001 120.300 0.268 0.000 2.656 218 Y HA 0.651 5.199 4.550 -0.004 0.000 0.334 218 Y C -1.244 174.764 175.900 0.179 0.000 1.179 218 Y CA -1.324 56.931 58.100 0.257 0.000 1.050 218 Y CB 0.348 38.913 38.460 0.176 0.000 1.308 218 Y HN 0.269 nan 8.280 nan 0.000 0.456 219 V N 3.038 123.104 119.914 0.253 0.000 2.406 219 V HA 0.662 4.780 4.120 -0.004 0.000 0.272 219 V C 0.567 176.734 176.094 0.121 0.000 1.043 219 V CA -0.214 62.144 62.300 0.098 0.000 0.915 219 V CB 0.540 32.452 31.823 0.149 0.000 0.988 219 V HN 1.005 nan 8.190 nan 0.000 0.466 220 A N 4.421 127.215 122.820 -0.044 0.000 2.462 220 A HA 0.354 4.671 4.320 -0.004 0.000 0.243 220 A C 0.965 178.483 177.584 -0.110 0.000 1.076 220 A CA -0.240 51.731 52.037 -0.110 0.000 0.773 220 A CB 0.247 18.992 19.000 -0.425 0.000 1.010 220 A HN 0.859 nan 8.150 nan 0.000 0.493 221 L N 0.960 122.130 121.223 -0.088 0.000 2.093 221 L HA 0.058 4.395 4.340 -0.004 0.000 0.208 221 L C 0.494 177.282 176.870 -0.136 0.000 1.085 221 L CA 2.260 57.034 54.840 -0.110 0.000 0.755 221 L CB -0.265 41.750 42.059 -0.073 0.000 0.904 221 L HN 0.819 nan 8.230 nan 0.000 0.435 222 D N -2.507 117.814 120.400 -0.133 0.000 2.620 222 D HA 0.105 4.742 4.640 -0.004 0.000 0.252 222 D C 0.574 176.808 176.300 -0.110 0.000 1.207 222 D CA -0.468 53.472 54.000 -0.100 0.000 0.884 222 D CB 0.737 41.487 40.800 -0.082 0.000 1.262 222 D HN 0.044 nan 8.370 nan 0.000 0.552 223 F N 3.494 123.347 119.950 -0.163 0.000 2.069 223 F HA -0.118 4.407 4.527 -0.004 0.000 0.298 223 F C 1.925 177.690 175.800 -0.059 0.000 1.113 223 F CA 2.002 59.938 58.000 -0.107 0.000 1.214 223 F CB 0.048 39.063 39.000 0.025 0.000 0.978 223 F HN 0.575 nan 8.300 nan 0.000 0.474 224 E N -0.041 120.147 120.200 -0.020 0.000 2.077 224 E HA -0.286 4.061 4.350 -0.004 0.000 0.193 224 E C 2.283 178.782 176.600 -0.168 0.000 0.989 224 E CA 1.311 57.650 56.400 -0.102 0.000 0.800 224 E CB -0.541 29.185 29.700 0.044 0.000 0.746 224 E HN 0.494 nan 8.360 nan 0.000 0.452 225 N N 0.088 118.703 118.700 -0.142 0.000 2.104 225 N HA -0.190 4.547 4.740 -0.004 0.000 0.190 225 N C 1.537 176.931 175.510 -0.193 0.000 1.024 225 N CA 1.329 54.297 53.050 -0.136 0.000 0.853 225 N CB 0.037 38.456 38.487 -0.114 0.000 1.008 225 N HN 0.191 nan 8.380 nan 0.000 0.424 226 E N 0.426 120.419 120.200 -0.345 0.000 2.152 226 E HA -0.068 4.280 4.350 -0.004 0.000 0.192 226 E C 2.067 178.541 176.600 -0.210 0.000 0.983 226 E CA 0.410 56.537 56.400 -0.455 0.000 0.818 226 E CB -0.273 28.783 29.700 -1.073 0.000 0.758 226 E HN 0.449 nan 8.360 nan 0.000 0.467 227 M N 0.414 119.887 119.600 -0.211 0.000 2.149 227 M HA -0.084 4.393 4.480 -0.004 0.000 0.261 227 M C 2.252 178.529 176.300 -0.039 0.000 1.064 227 M CA 1.288 56.552 55.300 -0.059 0.000 1.102 227 M CB -1.084 31.341 32.600 -0.292 0.000 1.369 227 M HN 0.065 nan 8.290 nan 0.000 0.408 228 A N -0.362 122.415 122.820 -0.072 0.000 1.898 228 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 228 A C 2.317 179.890 177.584 -0.018 0.000 1.181 228 A CA 2.125 54.139 52.037 -0.038 0.000 0.620 228 A CB -1.064 17.911 19.000 -0.042 0.000 0.819 228 A HN 0.459 nan 8.150 nan 0.000 0.442 229 T N 0.306 114.846 114.554 -0.023 0.000 2.746 229 T HA -0.042 4.305 4.350 -0.004 0.000 0.267 229 T C 2.169 176.889 174.700 0.033 0.000 1.039 229 T CA 1.600 63.700 62.100 0.000 0.000 1.142 229 T CB -0.390 68.473 68.868 -0.009 0.000 0.866 229 T HN 0.583 nan 8.240 nan 0.000 0.444 230 A N 1.123 123.984 122.820 0.068 0.000 1.969 230 A HA 0.265 4.582 4.320 -0.004 0.000 0.218 230 A C 2.569 180.175 177.584 0.037 0.000 1.169 230 A CA 1.575 53.661 52.037 0.082 0.000 0.635 230 A CB -0.841 18.239 19.000 0.134 0.000 0.810 230 A HN 0.496 nan 8.150 nan 0.000 0.445 231 A N 0.028 122.861 122.820 0.021 0.000 1.969 231 A HA 0.003 4.320 4.320 -0.004 0.000 0.218 231 A C 2.207 179.795 177.584 0.008 0.000 1.169 231 A CA 2.028 54.070 52.037 0.008 0.000 0.635 231 A CB -0.473 18.528 19.000 0.002 0.000 0.810 231 A HN 1.009 nan 8.150 nan 0.000 0.445 232 S N -1.680 114.025 115.700 0.009 0.000 2.603 232 S HA 0.394 4.862 4.470 -0.004 0.000 0.232 232 S C 0.366 174.972 174.600 0.009 0.000 1.016 232 S CA 0.514 58.718 58.200 0.006 0.000 0.976 232 S CB -0.349 62.853 63.200 0.002 0.000 0.921 232 S HN 1.152 nan 8.310 nan 0.000 0.516 233 S N -0.307 115.402 115.700 0.016 0.000 2.615 233 S HA 0.588 5.055 4.470 -0.004 0.000 0.269 233 S C -0.294 174.322 174.600 0.028 0.000 1.161 233 S CA -0.468 57.743 58.200 0.018 0.000 0.817 233 S CB 0.966 64.176 63.200 0.016 0.000 1.131 233 S HN -0.016 nan 8.310 nan 0.000 0.467 234 S N 0.821 116.538 115.700 0.028 0.000 2.572 234 S HA 0.216 4.683 4.470 -0.004 0.000 0.228 234 S C 1.190 175.815 174.600 0.042 0.000 0.963 234 S CA -0.085 58.136 58.200 0.036 0.000 0.939 234 S CB -0.198 63.021 63.200 0.031 0.000 0.804 234 S HN 0.624 nan 8.310 nan 0.000 0.480 235 S N 1.990 117.714 115.700 0.040 0.000 2.419 235 S HA 0.085 4.552 4.470 -0.004 0.000 0.233 235 S C 1.304 175.936 174.600 0.054 0.000 1.016 235 S CA 0.841 59.063 58.200 0.036 0.000 0.974 235 S CB -0.173 63.042 63.200 0.025 0.000 0.786 235 S HN 0.506 nan 8.310 nan 0.000 0.492 236 L N 0.746 122.023 121.223 0.088 0.000 2.667 236 L HA 0.270 4.607 4.340 -0.004 0.000 0.232 236 L C 0.256 177.208 176.870 0.137 0.000 1.138 236 L CA 0.067 54.992 54.840 0.142 0.000 0.921 236 L CB -0.036 42.170 42.059 0.245 0.000 1.180 236 L HN 0.169 nan 8.230 nan 0.000 0.487 237 E N 1.333 121.590 120.200 0.093 0.000 2.331 237 E HA 0.317 4.665 4.350 -0.004 0.000 0.272 237 E C -0.369 176.277 176.600 0.078 0.000 1.036 237 E CA -0.221 56.230 56.400 0.084 0.000 0.864 237 E CB 1.102 30.843 29.700 0.068 0.000 1.035 237 E HN -0.060 nan 8.360 nan 0.000 0.408 238 K N 1.179 121.629 120.400 0.082 0.000 2.469 238 K HA 0.435 4.752 4.320 -0.004 0.000 0.254 238 K C -0.923 175.728 176.600 0.085 0.000 0.939 238 K CA -0.730 55.605 56.287 0.080 0.000 0.812 238 K CB 2.281 34.836 32.500 0.092 0.000 1.301 238 K HN 0.338 nan 8.250 nan 0.000 0.433 239 S N 0.949 116.697 115.700 0.080 0.000 2.608 239 S HA 0.525 4.992 4.470 -0.004 0.000 0.291 239 S C -1.209 173.470 174.600 0.131 0.000 1.146 239 S CA -0.596 57.656 58.200 0.087 0.000 1.043 239 S CB 0.748 63.980 63.200 0.053 0.000 1.037 239 S HN 0.531 nan 8.310 nan 0.000 0.520 240 Y N 1.305 121.590 120.300 -0.026 0.000 2.361 240 Y HA 0.304 4.851 4.550 -0.004 0.000 0.328 240 Y C -0.562 175.317 175.900 -0.036 0.000 1.044 240 Y CA -0.543 57.536 58.100 -0.035 0.000 1.085 240 Y CB 1.102 39.527 38.460 -0.058 0.000 1.194 240 Y HN 0.708 nan 8.280 nan 0.000 0.438 241 E N 7.144 127.153 120.200 -0.318 0.000 2.129 241 E HA 0.271 4.619 4.350 -0.004 0.000 0.283 241 E C -0.957 175.530 176.600 -0.189 0.000 1.080 241 E CA -0.308 55.971 56.400 -0.201 0.000 0.867 241 E CB 0.489 30.063 29.700 -0.209 0.000 1.056 241 E HN 0.723 nan 8.360 nan 0.000 0.404 242 L N 6.022 127.281 121.223 0.060 0.000 2.452 242 L HA 0.110 4.448 4.340 -0.004 0.000 0.267 242 L C -1.383 175.525 176.870 0.063 0.000 1.188 242 L CA -1.549 53.387 54.840 0.160 0.000 0.821 242 L CB 0.216 42.382 42.059 0.180 0.000 1.102 242 L HN 0.533 nan 8.230 nan 0.000 0.470 243 P HA -0.207 nan 4.420 nan 0.000 0.217 243 P C 0.684 178.003 177.300 0.031 0.000 1.151 243 P CA 1.298 64.424 63.100 0.044 0.000 0.849 243 P CB -0.022 31.715 31.700 0.060 0.000 0.787 244 D N -2.129 118.297 120.400 0.043 0.000 2.363 244 D HA 0.049 4.686 4.640 -0.004 0.000 0.226 244 D C 1.445 177.755 176.300 0.016 0.000 1.020 244 D CA 0.883 54.898 54.000 0.026 0.000 0.892 244 D CB -0.888 39.926 40.800 0.023 0.000 0.900 244 D HN 0.277 nan 8.370 nan 0.000 0.531 245 G N -0.267 108.541 108.800 0.015 0.000 2.213 245 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.236 245 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.236 245 G C 0.091 174.998 174.900 0.011 0.000 0.991 245 G CA 0.128 45.231 45.100 0.005 0.000 0.629 245 G HN 0.636 nan 8.290 nan 0.000 0.517 246 Q N 0.796 120.608 119.800 0.021 0.000 2.304 246 Q HA 0.507 4.844 4.340 -0.004 0.000 0.260 246 Q C -0.132 175.886 176.000 0.029 0.000 0.965 246 Q CA -0.316 55.504 55.803 0.028 0.000 0.898 246 Q CB 1.046 29.802 28.738 0.030 0.000 1.196 246 Q HN 0.224 nan 8.270 nan 0.000 0.402 247 V N 6.984 126.915 119.914 0.029 0.000 2.364 247 V HA 0.284 4.401 4.120 -0.004 0.000 0.272 247 V C 0.283 176.398 176.094 0.036 0.000 1.036 247 V CA -0.406 61.912 62.300 0.030 0.000 0.880 247 V CB 0.527 32.363 31.823 0.023 0.000 0.991 247 V HN 0.703 nan 8.190 nan 0.000 0.460 248 I N 2.116 122.685 120.570 -0.002 0.000 2.793 248 I HA 0.751 4.918 4.170 -0.004 0.000 0.313 248 I C -0.036 176.098 176.117 0.028 0.000 0.998 248 I CA -0.241 60.990 61.300 -0.115 0.000 1.140 248 I CB 2.175 39.810 38.000 -0.609 0.000 1.327 248 I HN 0.392 nan 8.210 nan 0.000 0.491 249 T N 5.179 119.815 114.554 0.136 0.000 2.807 249 T HA 0.531 4.879 4.350 -0.004 0.000 0.279 249 T C -0.523 174.263 174.700 0.143 0.000 0.993 249 T CA -0.287 61.897 62.100 0.139 0.000 0.970 249 T CB 1.310 70.269 68.868 0.150 0.000 0.950 249 T HN 0.540 nan 8.240 nan 0.000 0.441 250 I N 2.704 123.322 120.570 0.079 0.000 2.406 250 I HA 0.659 4.826 4.170 -0.004 0.000 0.290 250 I C 0.500 176.641 176.117 0.040 0.000 0.999 250 I CA -0.097 61.226 61.300 0.039 0.000 1.124 250 I CB 0.987 38.978 38.000 -0.015 0.000 1.289 250 I HN 0.778 nan 8.210 nan 0.000 0.441 251 G N 4.494 113.296 108.800 0.004 0.000 2.851 251 G HA2 0.005 3.963 3.960 -0.004 0.000 0.208 251 G HA3 0.005 3.963 3.960 -0.004 0.000 0.208 251 G C 0.697 175.541 174.900 -0.095 0.000 1.894 251 G CA 0.338 45.443 45.100 0.008 0.000 0.732 251 G HN 0.625 nan 8.290 nan 0.000 0.802 252 N N 1.264 119.843 118.700 -0.202 0.000 2.430 252 N HA -0.060 4.678 4.740 -0.004 0.000 0.186 252 N C 1.431 176.417 175.510 -0.873 0.000 1.032 252 N CA 1.724 54.385 53.050 -0.648 0.000 0.893 252 N CB -0.352 37.855 38.487 -0.466 0.000 0.957 252 N HN 0.453 nan 8.380 nan 0.000 0.442 253 E N 0.510 120.439 120.200 -0.453 0.000 2.204 253 E HA -0.054 4.294 4.350 -0.004 0.000 0.195 253 E C 1.899 178.273 176.600 -0.377 0.000 0.990 253 E CA 0.785 56.950 56.400 -0.391 0.000 0.821 253 E CB -0.134 29.422 29.700 -0.240 0.000 0.750 253 E HN 0.456 nan 8.360 nan 0.000 0.477 254 R N -0.208 120.105 120.500 -0.311 0.000 2.103 254 R HA -0.167 4.171 4.340 -0.004 0.000 0.242 254 R C 1.980 178.089 176.300 -0.319 0.000 1.142 254 R CA 1.890 57.889 56.100 -0.169 0.000 0.960 254 R CB -0.408 29.945 30.300 0.088 0.000 0.858 254 R HN 0.404 nan 8.270 nan 0.000 0.439 255 F N -1.414 118.271 119.950 -0.443 0.000 2.717 255 F HA 0.349 4.874 4.527 -0.004 0.000 0.295 255 F C 1.756 177.422 175.800 -0.223 0.000 1.117 255 F CA -0.485 57.208 58.000 -0.512 0.000 1.361 255 F CB -0.193 38.368 39.000 -0.732 0.000 1.112 255 F HN -0.321 nan 8.300 nan 0.000 0.594 256 R N 0.321 120.501 120.500 -0.533 0.000 2.096 256 R HA -0.130 4.207 4.340 -0.004 0.000 0.235 256 R C 2.399 178.611 176.300 -0.145 0.000 1.127 256 R CA 1.449 57.398 56.100 -0.253 0.000 0.968 256 R CB -1.071 29.017 30.300 -0.353 0.000 0.861 256 R HN 0.588 nan 8.270 nan 0.000 0.440 257 C N 1.729 120.930 119.300 -0.165 0.000 2.418 257 C HA -0.015 4.442 4.460 -0.004 0.000 0.280 257 C C -0.484 174.469 174.990 -0.063 0.000 1.223 257 C CA 0.861 59.866 59.018 -0.022 0.000 1.736 257 C CB -1.019 26.671 27.740 -0.085 0.000 2.056 257 C HN 0.303 nan 8.230 nan 0.000 0.459 258 P HA -0.049 nan 4.420 nan 0.000 0.233 258 P C 1.095 178.308 177.300 -0.145 0.000 1.167 258 P CA 1.502 64.344 63.100 -0.430 0.000 0.770 258 P CB -0.316 30.755 31.700 -1.048 0.000 0.837 259 E N 0.652 120.817 120.200 -0.058 0.000 2.209 259 E HA -0.142 4.206 4.350 -0.004 0.000 0.196 259 E C 1.641 178.271 176.600 0.049 0.000 0.993 259 E CA 1.625 58.048 56.400 0.039 0.000 0.819 259 E CB -1.273 28.373 29.700 -0.090 0.000 0.745 259 E HN 0.121 nan 8.360 nan 0.000 0.477 260 T N 0.804 115.320 114.554 -0.063 0.000 2.778 260 T HA -0.168 4.180 4.350 -0.004 0.000 0.269 260 T C 1.728 176.400 174.700 -0.046 0.000 1.050 260 T CA 1.299 63.369 62.100 -0.051 0.000 1.137 260 T CB -0.254 68.483 68.868 -0.218 0.000 0.860 260 T HN 0.183 nan 8.240 nan 0.000 0.468 261 L N -0.493 120.670 121.223 -0.100 0.000 2.079 261 L HA -0.078 4.260 4.340 -0.004 0.000 0.210 261 L C 2.095 178.784 176.870 -0.302 0.000 1.081 261 L CA 1.470 56.166 54.840 -0.241 0.000 0.752 261 L CB -0.533 41.296 42.059 -0.383 0.000 0.896 261 L HN 0.263 nan 8.230 nan 0.000 0.433 262 F N -1.330 118.631 119.950 0.019 0.000 2.569 262 F HA 0.026 4.551 4.527 -0.003 0.000 0.295 262 F C 1.329 177.191 175.800 0.103 0.000 1.115 262 F CA 0.168 58.213 58.000 0.075 0.000 1.450 262 F CB 0.171 39.129 39.000 -0.071 0.000 1.107 262 F HN 0.023 nan 8.300 nan 0.000 0.563 263 Q N 0.107 120.024 119.800 0.194 0.000 3.255 263 Q HA 0.314 4.652 4.340 -0.004 0.000 0.231 263 Q C -2.403 173.623 176.000 0.044 0.000 0.935 263 Q CA -2.170 53.692 55.803 0.098 0.000 0.714 263 Q CB 1.079 29.851 28.738 0.058 0.000 1.345 263 Q HN -0.097 nan 8.270 nan 0.000 0.463 264 P HA -0.057 nan 4.420 nan 0.000 0.225 264 P C 0.628 177.867 177.300 -0.102 0.000 1.148 264 P CA 0.919 63.978 63.100 -0.067 0.000 0.779 264 P CB 0.449 32.103 31.700 -0.078 0.000 0.780 265 S N -1.423 114.190 115.700 -0.145 0.000 2.469 265 S HA -0.110 4.358 4.470 -0.004 0.000 0.238 265 S C 1.318 175.781 174.600 -0.227 0.000 0.998 265 S CA 0.815 58.899 58.200 -0.194 0.000 0.957 265 S CB -1.088 61.968 63.200 -0.240 0.000 0.764 265 S HN 0.122 nan 8.310 nan 0.000 0.514 266 F N 1.780 121.611 119.950 -0.199 0.000 2.202 266 F HA -0.050 4.474 4.527 -0.005 0.000 0.301 266 F C 1.678 177.279 175.800 -0.333 0.000 1.082 266 F CA 0.781 58.627 58.000 -0.256 0.000 1.313 266 F CB -0.386 38.398 39.000 -0.361 0.000 1.024 266 F HN 0.294 nan 8.300 nan 0.000 0.495 267 I N -3.525 116.933 120.570 -0.187 0.000 3.877 267 I HA 0.537 4.704 4.170 -0.004 0.000 0.332 267 I C 1.259 177.326 176.117 -0.083 0.000 1.525 267 I CA 0.440 61.643 61.300 -0.162 0.000 1.146 267 I CB -0.117 37.748 38.000 -0.226 0.000 1.137 267 I HN 0.123 nan 8.210 nan 0.000 0.424 268 G N 1.687 110.439 108.800 -0.080 0.000 2.143 268 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.249 268 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.249 268 G C 0.078 174.938 174.900 -0.067 0.000 0.981 268 G CA 0.189 45.251 45.100 -0.064 0.000 0.665 268 G HN 0.459 nan 8.290 nan 0.000 0.528 269 M N 0.118 119.670 119.600 -0.080 0.000 2.249 269 M HA 0.349 4.826 4.480 -0.004 0.000 0.351 269 M C 1.269 177.524 176.300 -0.074 0.000 1.180 269 M CA -0.140 55.116 55.300 -0.074 0.000 1.127 269 M CB 0.889 33.440 32.600 -0.081 0.000 1.546 269 M HN 0.173 nan 8.290 nan 0.000 0.461 270 E N 0.460 120.622 120.200 -0.063 0.000 2.478 270 E HA 0.013 4.361 4.350 -0.004 0.000 0.194 270 E C 0.402 176.967 176.600 -0.058 0.000 1.045 270 E CA -0.089 56.276 56.400 -0.059 0.000 0.868 270 E CB 0.446 30.118 29.700 -0.047 0.000 0.885 270 E HN 0.621 nan 8.360 nan 0.000 0.505 271 S N 0.877 116.539 115.700 -0.063 0.000 2.573 271 S HA 0.232 4.699 4.470 -0.004 0.000 0.277 271 S C 0.259 174.820 174.600 -0.065 0.000 1.346 271 S CA -0.364 57.797 58.200 -0.065 0.000 1.034 271 S CB 0.619 63.773 63.200 -0.076 0.000 0.879 271 S HN 0.249 nan 8.310 nan 0.000 0.528 272 A N 3.678 126.458 122.820 -0.067 0.000 2.561 272 A HA 0.473 4.790 4.320 -0.004 0.000 0.234 272 A C 1.019 178.548 177.584 -0.092 0.000 1.055 272 A CA 0.230 52.217 52.037 -0.084 0.000 0.756 272 A CB -0.655 18.288 19.000 -0.095 0.000 0.986 272 A HN 1.139 nan 8.150 nan 0.000 0.505 273 G N 0.178 108.931 108.800 -0.077 0.000 2.651 273 G HA2 0.368 4.325 3.960 -0.004 0.000 0.260 273 G HA3 0.368 4.325 3.960 -0.004 0.000 0.260 273 G C 1.049 175.885 174.900 -0.107 0.000 1.216 273 G CA -0.023 45.064 45.100 -0.021 0.000 0.913 273 G HN 1.214 nan 8.290 nan 0.000 0.535 274 I N -1.548 118.950 120.570 -0.120 0.000 2.454 274 I HA -0.163 4.004 4.170 -0.004 0.000 0.254 274 I C 2.275 178.381 176.117 -0.017 0.000 1.156 274 I CA 1.636 62.848 61.300 -0.146 0.000 1.433 274 I CB -0.587 37.242 38.000 -0.284 0.000 1.082 274 I HN 0.641 nan 8.210 nan 0.000 0.432 275 H N 1.467 120.536 119.070 -0.002 0.000 2.357 275 H HA -0.127 4.426 4.556 -0.004 0.000 0.301 275 H C 1.840 177.245 175.328 0.129 0.000 1.082 275 H CA 1.843 57.974 56.048 0.139 0.000 1.342 275 H CB -0.780 29.143 29.762 0.267 0.000 1.389 275 H HN 0.611 nan 8.280 nan 0.000 0.511 276 E N 1.334 121.158 120.200 -0.627 0.000 2.107 276 E HA -0.121 4.226 4.350 -0.004 0.000 0.191 276 E C 2.147 178.705 176.600 -0.071 0.000 0.982 276 E CA 1.699 57.905 56.400 -0.323 0.000 0.809 276 E CB 0.121 29.566 29.700 -0.425 0.000 0.756 276 E HN 0.635 nan 8.360 nan 0.000 0.459 277 T N -1.789 112.704 114.554 -0.101 0.000 2.788 277 T HA -0.115 4.232 4.350 -0.004 0.000 0.268 277 T C 1.956 176.643 174.700 -0.021 0.000 1.044 277 T CA 1.629 63.698 62.100 -0.052 0.000 1.139 277 T CB -0.707 68.120 68.868 -0.069 0.000 0.867 277 T HN 0.013 nan 8.240 nan 0.000 0.454 278 T N 0.935 115.492 114.554 0.005 0.000 2.674 278 T HA -0.091 4.256 4.350 -0.004 0.000 0.265 278 T C 1.469 176.179 174.700 0.018 0.000 1.039 278 T CA 1.615 63.726 62.100 0.018 0.000 1.150 278 T CB -0.705 68.203 68.868 0.067 0.000 0.864 278 T HN 0.540 nan 8.240 nan 0.000 0.427 279 Y N 2.844 123.125 120.300 -0.032 0.000 2.128 279 Y HA -0.215 4.333 4.550 -0.004 0.000 0.284 279 Y C 2.250 178.126 175.900 -0.039 0.000 1.154 279 Y CA 1.456 59.548 58.100 -0.013 0.000 1.149 279 Y CB -0.588 37.899 38.460 0.045 0.000 0.976 279 Y HN 0.109 nan 8.280 nan 0.000 0.505 280 N N -0.376 118.289 118.700 -0.059 0.000 2.149 280 N HA -0.200 4.538 4.740 -0.004 0.000 0.188 280 N C 2.187 177.597 175.510 -0.167 0.000 1.019 280 N CA 1.450 54.415 53.050 -0.141 0.000 0.857 280 N CB -0.783 37.686 38.487 -0.030 0.000 0.997 280 N HN 0.415 nan 8.380 nan 0.000 0.426 281 S N 0.610 116.236 115.700 -0.122 0.000 2.356 281 S HA 0.026 4.493 4.470 -0.004 0.000 0.223 281 S C 1.996 176.502 174.600 -0.156 0.000 1.032 281 S CA 0.601 58.737 58.200 -0.107 0.000 1.005 281 S CB -0.222 62.934 63.200 -0.074 0.000 0.867 281 S HN 0.229 nan 8.310 nan 0.000 0.449 282 I N 1.354 121.783 120.570 -0.235 0.000 2.226 282 I HA -0.171 3.996 4.170 -0.004 0.000 0.245 282 I C 2.304 178.259 176.117 -0.270 0.000 1.100 282 I CA 1.049 62.166 61.300 -0.305 0.000 1.374 282 I CB -0.307 37.366 38.000 -0.545 0.000 1.057 282 I HN 0.351 nan 8.210 nan 0.000 0.413 283 M N 0.293 119.689 119.600 -0.341 0.000 2.460 283 M HA -0.125 4.353 4.480 -0.004 0.000 0.263 283 M C 1.780 177.985 176.300 -0.157 0.000 1.071 283 M CA 1.476 56.606 55.300 -0.284 0.000 1.096 283 M CB -0.876 31.465 32.600 -0.432 0.000 1.408 283 M HN 0.193 nan 8.290 nan 0.000 0.463 284 K N -1.018 119.304 120.400 -0.130 0.000 2.444 284 K HA 0.088 4.406 4.320 -0.004 0.000 0.193 284 K C 0.412 176.980 176.600 -0.052 0.000 1.024 284 K CA -0.107 56.137 56.287 -0.071 0.000 1.077 284 K CB 0.235 32.708 32.500 -0.046 0.000 0.833 284 K HN 0.256 nan 8.250 nan 0.000 0.517 285 C N 1.313 120.574 119.300 -0.066 0.000 2.351 285 C HA 0.199 4.657 4.460 -0.004 0.000 0.359 285 C C 0.555 175.526 174.990 -0.032 0.000 1.193 285 C CA -1.495 57.497 59.018 -0.043 0.000 2.270 285 C CB 0.855 28.564 27.740 -0.051 0.000 2.369 285 C HN 0.410 nan 8.230 nan 0.000 0.553 286 D N 0.765 121.155 120.400 -0.017 0.000 2.488 286 D HA -0.061 4.576 4.640 -0.004 0.000 0.238 286 D C 1.225 177.525 176.300 0.001 0.000 1.138 286 D CA 0.309 54.305 54.000 -0.007 0.000 0.873 286 D CB 0.773 41.572 40.800 -0.001 0.000 1.183 286 D HN 0.450 nan 8.370 nan 0.000 0.458 287 I N 3.600 124.175 120.570 0.008 0.000 2.315 287 I HA -0.258 3.909 4.170 -0.004 0.000 0.251 287 I C 1.575 177.710 176.117 0.031 0.000 1.125 287 I CA 1.568 62.882 61.300 0.023 0.000 1.392 287 I CB -0.632 37.383 38.000 0.024 0.000 1.065 287 I HN 0.511 nan 8.210 nan 0.000 0.424 288 D N 0.149 120.563 120.400 0.023 0.000 2.263 288 D HA -0.092 4.546 4.640 -0.004 0.000 0.208 288 D C 1.791 178.110 176.300 0.031 0.000 0.971 288 D CA 1.914 55.930 54.000 0.026 0.000 0.867 288 D CB -0.171 40.641 40.800 0.020 0.000 0.929 288 D HN 0.786 nan 8.370 nan 0.000 0.492 289 I N -3.262 117.325 120.570 0.027 0.000 4.139 289 I HA 0.208 4.376 4.170 -0.004 0.000 0.335 289 I C 1.884 178.017 176.117 0.028 0.000 1.327 289 I CA -0.312 61.005 61.300 0.027 0.000 1.112 289 I CB 0.315 38.327 38.000 0.019 0.000 1.058 289 I HN -0.320 nan 8.210 nan 0.000 0.396 290 R N 2.174 122.694 120.500 0.034 0.000 2.091 290 R HA -0.089 4.249 4.340 -0.004 0.000 0.238 290 R C 1.984 178.372 176.300 0.147 0.000 1.136 290 R CA 1.777 57.900 56.100 0.038 0.000 0.959 290 R CB -0.284 30.066 30.300 0.083 0.000 0.856 290 R HN 0.446 nan 8.270 nan 0.000 0.437 291 K N 0.287 120.788 120.400 0.169 0.000 2.097 291 K HA -0.130 4.187 4.320 -0.004 0.000 0.206 291 K C 1.492 178.184 176.600 0.152 0.000 1.049 291 K CA 1.332 57.735 56.287 0.195 0.000 0.933 291 K CB -0.061 32.509 32.500 0.116 0.000 0.717 291 K HN 0.171 nan 8.250 nan 0.000 0.442 292 D N 1.190 121.646 120.400 0.094 0.000 2.144 292 D HA -0.103 4.535 4.640 -0.004 0.000 0.200 292 D C 1.997 178.334 176.300 0.062 0.000 0.978 292 D CA 0.887 54.929 54.000 0.070 0.000 0.833 292 D CB -0.142 40.688 40.800 0.048 0.000 0.961 292 D HN 0.138 nan 8.370 nan 0.000 0.470 293 L N -0.578 120.665 121.223 0.033 0.000 2.027 293 L HA -0.157 4.180 4.340 -0.004 0.000 0.206 293 L C 2.417 179.291 176.870 0.006 0.000 1.074 293 L CA 0.989 55.814 54.840 -0.025 0.000 0.745 293 L CB -0.612 41.373 42.059 -0.123 0.000 0.898 293 L HN 0.052 nan 8.230 nan 0.000 0.433 294 Y N 0.105 120.429 120.300 0.040 0.000 2.207 294 Y HA -0.250 4.298 4.550 -0.003 0.000 0.287 294 Y C 2.538 178.467 175.900 0.048 0.000 1.156 294 Y CA 0.908 59.039 58.100 0.052 0.000 1.182 294 Y CB -0.174 38.321 38.460 0.057 0.000 0.979 294 Y HN 0.173 nan 8.280 nan 0.000 0.521 295 A N -0.770 122.171 122.820 0.200 0.000 2.238 295 A HA 0.026 4.344 4.320 -0.004 0.000 0.208 295 A C 0.517 178.156 177.584 0.091 0.000 1.177 295 A CA 0.512 52.624 52.037 0.125 0.000 0.804 295 A CB -0.152 18.906 19.000 0.097 0.000 0.823 295 A HN 0.381 nan 8.150 nan 0.000 0.482 296 N N 1.265 120.014 118.700 0.083 0.000 2.664 296 N HA 0.074 4.811 4.740 -0.004 0.000 0.287 296 N C -1.525 174.014 175.510 0.047 0.000 1.869 296 N CA -0.212 52.872 53.050 0.058 0.000 0.832 296 N CB 0.422 38.936 38.487 0.046 0.000 1.293 296 N HN 0.291 nan 8.380 nan 0.000 0.498 297 N N 1.102 119.839 118.700 0.061 0.000 2.401 297 N HA 0.160 4.898 4.740 -0.004 0.000 0.255 297 N C -0.385 175.154 175.510 0.048 0.000 1.110 297 N CA 0.129 53.211 53.050 0.053 0.000 0.949 297 N CB 2.068 40.602 38.487 0.080 0.000 1.110 297 N HN -0.018 nan 8.380 nan 0.000 0.490 298 V N 4.278 124.210 119.914 0.031 0.000 2.398 298 V HA 0.345 4.462 4.120 -0.004 0.000 0.286 298 V C 0.519 176.627 176.094 0.024 0.000 1.026 298 V CA -0.608 61.708 62.300 0.028 0.000 0.868 298 V CB 1.553 33.385 31.823 0.016 0.000 0.982 298 V HN 0.530 nan 8.190 nan 0.000 0.443 299 M N 3.774 123.393 119.600 0.032 0.000 2.216 299 M HA 0.485 4.963 4.480 -0.004 0.000 0.356 299 M C 0.026 176.334 176.300 0.013 0.000 1.205 299 M CA 0.273 55.591 55.300 0.029 0.000 1.122 299 M CB 1.531 34.159 32.600 0.047 0.000 1.571 299 M HN 0.658 nan 8.290 nan 0.000 0.464 300 S N 1.798 117.500 115.700 0.003 0.000 2.549 300 S HA 0.895 5.362 4.470 -0.004 0.000 0.280 300 S C -0.526 174.061 174.600 -0.022 0.000 1.109 300 S CA 0.249 58.442 58.200 -0.012 0.000 0.905 300 S CB 1.861 65.052 63.200 -0.016 0.000 1.081 300 S HN 1.199 nan 8.310 nan 0.000 0.477 301 G N 1.757 110.528 108.800 -0.049 0.000 2.629 301 G HA2 0.147 4.105 3.960 -0.004 0.000 0.686 301 G HA3 0.147 4.105 3.960 -0.004 0.000 0.686 301 G C 0.705 175.549 174.900 -0.093 0.000 1.232 301 G CA -0.070 44.990 45.100 -0.067 0.000 0.803 301 G HN 1.537 nan 8.290 nan 0.000 0.638 302 G N -0.880 107.847 108.800 -0.122 0.000 2.450 302 G HA2 0.041 3.998 3.960 -0.004 0.000 0.220 302 G HA3 0.041 3.998 3.960 -0.004 0.000 0.220 302 G C 1.638 176.458 174.900 -0.133 0.000 1.130 302 G CA 2.237 47.247 45.100 -0.150 0.000 0.760 302 G HN 1.309 nan 8.290 nan 0.000 0.557 303 T N 0.558 115.077 114.554 -0.058 0.000 3.148 303 T HA 0.022 4.369 4.350 -0.004 0.000 0.253 303 T C 2.337 177.109 174.700 0.120 0.000 1.134 303 T CA 1.374 63.493 62.100 0.033 0.000 1.051 303 T CB -0.123 68.793 68.868 0.081 0.000 0.959 303 T HN 0.527 nan 8.240 nan 0.000 0.525 304 T N -0.852 113.726 114.554 0.040 0.000 3.188 304 T HA 0.205 4.553 4.350 -0.004 0.000 0.250 304 T C 1.578 176.310 174.700 0.053 0.000 1.077 304 T CA -0.173 61.979 62.100 0.086 0.000 0.967 304 T CB -0.249 68.648 68.868 0.049 0.000 1.006 304 T HN 0.061 nan 8.240 nan 0.000 0.552 305 M N 0.618 120.170 119.600 -0.079 0.000 2.595 305 M HA 0.260 4.738 4.480 -0.004 0.000 0.248 305 M C -0.386 175.851 176.300 -0.104 0.000 1.119 305 M CA -0.227 55.000 55.300 -0.122 0.000 1.079 305 M CB -0.996 31.486 32.600 -0.197 0.000 1.472 305 M HN 0.321 nan 8.290 nan 0.000 0.501 306 Y N 1.821 122.158 120.300 0.062 0.000 2.721 306 Y HA 0.050 4.597 4.550 -0.005 0.000 0.329 306 Y C -1.685 174.286 175.900 0.118 0.000 1.211 306 Y CA -1.755 56.405 58.100 0.101 0.000 1.512 306 Y CB -0.833 37.701 38.460 0.124 0.000 1.249 306 Y HN 0.102 nan 8.280 nan 0.000 0.549 307 P HA 0.032 nan 4.420 nan 0.000 0.265 307 P C 0.841 178.287 177.300 0.244 0.000 1.187 307 P CA 1.583 64.800 63.100 0.193 0.000 0.766 307 P CB 0.599 32.386 31.700 0.144 0.000 0.820 308 G N 2.518 111.418 108.800 0.167 0.000 2.217 308 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.246 308 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.246 308 G C 0.913 175.903 174.900 0.149 0.000 0.990 308 G CA 0.219 45.409 45.100 0.150 0.000 0.627 308 G HN 0.562 nan 8.290 nan 0.000 0.522 309 I N 0.963 121.654 120.570 0.202 0.000 2.315 309 I HA 0.114 4.281 4.170 -0.004 0.000 0.248 309 I C 2.889 179.127 176.117 0.202 0.000 1.117 309 I CA 2.098 63.546 61.300 0.247 0.000 1.404 309 I CB -0.211 37.965 38.000 0.294 0.000 1.071 309 I HN 0.359 nan 8.210 nan 0.000 0.419 310 A N 0.298 123.205 122.820 0.145 0.000 1.877 310 A HA -0.238 4.080 4.320 -0.004 0.000 0.216 310 A C 1.946 179.587 177.584 0.095 0.000 1.186 310 A CA 2.026 54.133 52.037 0.118 0.000 0.620 310 A CB -0.706 18.348 19.000 0.089 0.000 0.822 310 A HN 0.432 nan 8.150 nan 0.000 0.443 311 D N -0.804 119.638 120.400 0.069 0.000 2.144 311 D HA -0.141 4.496 4.640 -0.004 0.000 0.199 311 D C 2.110 178.416 176.300 0.010 0.000 0.984 311 D CA 1.457 55.478 54.000 0.036 0.000 0.834 311 D CB -0.231 40.582 40.800 0.021 0.000 0.955 311 D HN 0.361 nan 8.370 nan 0.000 0.465 312 R N 0.256 120.751 120.500 -0.008 0.000 2.075 312 R HA -0.019 4.318 4.340 -0.004 0.000 0.232 312 R C 2.139 178.409 176.300 -0.049 0.000 1.126 312 R CA 0.953 56.973 56.100 -0.132 0.000 0.963 312 R CB -0.440 29.665 30.300 -0.326 0.000 0.858 312 R HN 0.023 nan 8.270 nan 0.000 0.435 313 M N 0.361 120.048 119.600 0.144 0.000 2.080 313 M HA -0.179 4.298 4.480 -0.004 0.000 0.260 313 M C 2.177 178.567 176.300 0.151 0.000 1.068 313 M CA 1.837 57.282 55.300 0.242 0.000 1.109 313 M CB -0.980 31.771 32.600 0.253 0.000 1.342 313 M HN 0.231 nan 8.290 nan 0.000 0.405 314 Q N 0.787 120.648 119.800 0.102 0.000 2.061 314 Q HA -0.202 4.136 4.340 -0.004 0.000 0.204 314 Q C 1.991 178.022 176.000 0.052 0.000 0.984 314 Q CA 2.284 58.135 55.803 0.079 0.000 0.846 314 Q CB -0.326 28.446 28.738 0.056 0.000 0.902 314 Q HN 0.471 nan 8.270 nan 0.000 0.421 315 K N -0.483 119.926 120.400 0.014 0.000 2.032 315 K HA -0.209 4.108 4.320 -0.004 0.000 0.209 315 K C 1.790 178.385 176.600 -0.009 0.000 1.048 315 K CA 1.652 57.929 56.287 -0.017 0.000 0.927 315 K CB -0.079 32.385 32.500 -0.061 0.000 0.712 315 K HN 0.210 nan 8.250 nan 0.000 0.441 316 E N 0.713 120.910 120.200 -0.004 0.000 2.072 316 E HA -0.127 4.221 4.350 -0.004 0.000 0.190 316 E C 2.166 178.844 176.600 0.129 0.000 0.982 316 E CA 1.009 57.425 56.400 0.027 0.000 0.803 316 E CB -0.120 29.557 29.700 -0.038 0.000 0.755 316 E HN 0.463 nan 8.360 nan 0.000 0.453 317 I N 1.119 121.790 120.570 0.168 0.000 2.315 317 I HA -0.200 3.967 4.170 -0.004 0.000 0.248 317 I C 2.254 178.441 176.117 0.117 0.000 1.117 317 I CA 1.063 62.483 61.300 0.200 0.000 1.404 317 I CB -0.474 37.687 38.000 0.268 0.000 1.071 317 I HN 0.042 nan 8.210 nan 0.000 0.419 318 T N 1.033 115.626 114.554 0.065 0.000 2.720 318 T HA -0.183 4.165 4.350 -0.004 0.000 0.268 318 T C 2.019 176.711 174.700 -0.014 0.000 1.037 318 T CA 1.564 63.669 62.100 0.009 0.000 1.144 318 T CB -0.262 68.608 68.868 0.002 0.000 0.864 318 T HN 0.497 nan 8.240 nan 0.000 0.444 319 A N 0.630 123.445 122.820 -0.008 0.000 2.015 319 A HA 0.129 4.447 4.320 -0.004 0.000 0.219 319 A C 2.187 179.732 177.584 -0.064 0.000 1.163 319 A CA 0.941 52.962 52.037 -0.028 0.000 0.646 319 A CB -0.530 18.459 19.000 -0.019 0.000 0.806 319 A HN 0.497 nan 8.150 nan 0.000 0.448 320 L N -1.276 119.890 121.223 -0.095 0.000 2.249 320 L HA 0.193 4.530 4.340 -0.004 0.000 0.207 320 L C 1.571 178.304 176.870 -0.229 0.000 1.090 320 L CA 0.241 54.904 54.840 -0.296 0.000 0.802 320 L CB -0.377 41.350 42.059 -0.553 0.000 0.947 320 L HN 0.371 nan 8.230 nan 0.000 0.453 321 A N 0.096 122.889 122.820 -0.045 0.000 2.271 321 A HA 0.506 4.824 4.320 -0.004 0.000 0.288 321 A C -2.209 175.348 177.584 -0.045 0.000 1.094 321 A CA -1.199 50.848 52.037 0.016 0.000 0.828 321 A CB -0.418 18.442 19.000 -0.233 0.000 1.091 321 A HN -0.065 nan 8.150 nan 0.000 0.493 322 P HA 0.034 nan 4.420 nan 0.000 0.267 322 P C 0.928 178.184 177.300 -0.073 0.000 1.200 322 P CA 0.604 63.679 63.100 -0.042 0.000 0.772 322 P CB 0.623 32.304 31.700 -0.032 0.000 0.855 323 S N 0.417 116.090 115.700 -0.044 0.000 2.442 323 S HA -0.148 4.320 4.470 -0.004 0.000 0.236 323 S C 1.389 175.961 174.600 -0.046 0.000 1.007 323 S CA 1.648 59.823 58.200 -0.042 0.000 0.965 323 S CB -1.435 61.749 63.200 -0.026 0.000 0.773 323 S HN 0.593 nan 8.310 nan 0.000 0.504 324 T N -1.525 113.001 114.554 -0.047 0.000 3.100 324 T HA 0.329 4.677 4.350 -0.004 0.000 0.253 324 T C 0.416 175.079 174.700 -0.060 0.000 1.118 324 T CA -0.190 61.885 62.100 -0.041 0.000 1.058 324 T CB -0.427 68.426 68.868 -0.026 0.000 0.953 324 T HN 0.332 nan 8.240 nan 0.000 0.515 325 M N 3.131 122.664 119.600 -0.111 0.000 2.200 325 M HA 0.294 4.771 4.480 -0.004 0.000 0.355 325 M C -0.467 175.760 176.300 -0.122 0.000 1.283 325 M CA -0.253 54.946 55.300 -0.169 0.000 1.124 325 M CB 0.580 32.941 32.600 -0.400 0.000 1.625 325 M HN -0.213 nan 8.290 nan 0.000 0.463 326 K N 6.025 126.387 120.400 -0.063 0.000 2.312 326 K HA 0.541 4.859 4.320 -0.004 0.000 0.287 326 K C -0.573 176.037 176.600 0.016 0.000 1.062 326 K CA -0.141 56.138 56.287 -0.014 0.000 0.934 326 K CB -0.293 32.216 32.500 0.016 0.000 1.027 326 K HN 0.709 nan 8.250 nan 0.000 0.478 327 I N 2.172 122.759 120.570 0.029 0.000 2.465 327 I HA 0.461 4.629 4.170 -0.004 0.000 0.291 327 I C -0.153 176.015 176.117 0.086 0.000 1.014 327 I CA -0.691 60.663 61.300 0.090 0.000 1.093 327 I CB 2.096 40.143 38.000 0.079 0.000 1.267 327 I HN 0.441 nan 8.210 nan 0.000 0.431 328 K N 6.599 127.064 120.400 0.108 0.000 2.513 328 K HA 0.570 4.887 4.320 -0.004 0.000 0.251 328 K C -1.690 174.965 176.600 0.092 0.000 0.939 328 K CA -0.619 55.718 56.287 0.084 0.000 0.793 328 K CB 1.793 34.335 32.500 0.069 0.000 1.241 328 K HN 0.406 nan 8.250 nan 0.000 0.431 329 I N 5.477 126.097 120.570 0.083 0.000 2.339 329 I HA 0.343 4.510 4.170 -0.004 0.000 0.290 329 I C -0.289 175.869 176.117 0.067 0.000 0.994 329 I CA -0.871 60.479 61.300 0.083 0.000 1.191 329 I CB 0.986 39.043 38.000 0.095 0.000 1.343 329 I HN 0.533 nan 8.210 nan 0.000 0.458 330 I N 5.328 125.934 120.570 0.060 0.000 2.354 330 I HA 0.537 4.704 4.170 -0.004 0.000 0.292 330 I C 0.397 176.543 176.117 0.049 0.000 0.989 330 I CA -0.123 61.208 61.300 0.051 0.000 1.188 330 I CB 1.819 39.846 38.000 0.045 0.000 1.342 330 I HN 0.683 nan 8.210 nan 0.000 0.457 331 A N 7.632 130.480 122.820 0.047 0.000 2.842 331 A HA 0.711 5.029 4.320 -0.004 0.000 0.339 331 A C -2.571 175.036 177.584 0.037 0.000 1.177 331 A CA -1.393 50.672 52.037 0.045 0.000 0.797 331 A CB -0.320 18.713 19.000 0.055 0.000 1.094 331 A HN 0.409 nan 8.150 nan 0.000 0.474 332 P HA 0.170 nan 4.420 nan 0.000 0.265 332 P C -1.956 175.364 177.300 0.033 0.000 1.193 332 P CA -0.886 62.235 63.100 0.036 0.000 0.765 332 P CB 0.627 32.351 31.700 0.039 0.000 0.823 333 P HA -0.182 nan 4.420 nan 0.000 0.219 333 P C 0.964 178.288 177.300 0.040 0.000 1.146 333 P CA 1.348 64.469 63.100 0.034 0.000 0.808 333 P CB -0.132 31.591 31.700 0.038 0.000 0.779 334 E N 0.772 121.008 120.200 0.060 0.000 2.403 334 E HA -0.079 4.269 4.350 -0.004 0.000 0.187 334 E C 1.324 177.959 176.600 0.060 0.000 1.073 334 E CA 0.001 56.462 56.400 0.102 0.000 0.888 334 E CB -0.599 29.182 29.700 0.135 0.000 1.035 334 E HN 0.383 nan 8.360 nan 0.000 0.471 335 R N 1.250 121.748 120.500 -0.003 0.000 2.328 335 R HA 0.020 4.358 4.340 -0.004 0.000 0.207 335 R C 1.429 177.649 176.300 -0.133 0.000 1.056 335 R CA 0.466 56.545 56.100 -0.035 0.000 1.016 335 R CB -0.335 29.953 30.300 -0.020 0.000 0.872 335 R HN -0.006 nan 8.270 nan 0.000 0.471 336 K N 0.096 120.318 120.400 -0.295 0.000 2.280 336 K HA -0.113 4.204 4.320 -0.004 0.000 0.202 336 K C 0.201 176.365 176.600 -0.727 0.000 1.047 336 K CA 1.232 57.150 56.287 -0.615 0.000 0.942 336 K CB 0.067 31.960 32.500 -1.012 0.000 0.739 336 K HN 0.337 nan 8.250 nan 0.000 0.457 337 Y N -1.064 119.257 120.300 0.036 0.000 2.675 337 Y HA 0.092 4.639 4.550 -0.005 0.000 0.248 337 Y C 1.791 177.774 175.900 0.138 0.000 1.161 337 Y CA -0.468 57.678 58.100 0.078 0.000 1.203 337 Y CB 0.154 38.639 38.460 0.041 0.000 1.262 337 Y HN -0.000 nan 8.280 nan 0.000 0.544 338 S N -1.351 114.444 115.700 0.158 0.000 2.402 338 S HA -0.138 4.329 4.470 -0.004 0.000 0.229 338 S C 1.877 176.543 174.600 0.111 0.000 1.021 338 S CA 1.233 59.513 58.200 0.132 0.000 0.974 338 S CB -0.937 62.300 63.200 0.062 0.000 0.800 338 S HN 0.175 nan 8.310 nan 0.000 0.484 339 V N 0.574 120.544 119.914 0.093 0.000 2.255 339 V HA -0.190 3.928 4.120 -0.004 0.000 0.247 339 V C 2.179 178.325 176.094 0.086 0.000 1.051 339 V CA 2.141 64.473 62.300 0.052 0.000 1.018 339 V CB -1.105 30.746 31.823 0.048 0.000 0.641 339 V HN 0.741 nan 8.190 nan 0.000 0.445 340 W N 0.429 121.753 121.300 0.041 0.000 2.355 340 W HA -0.180 4.477 4.660 -0.005 0.000 0.309 340 W C 2.260 178.802 176.519 0.037 0.000 1.206 340 W CA 1.895 59.266 57.345 0.044 0.000 1.284 340 W CB -0.206 29.294 29.460 0.067 0.000 1.145 340 W HN 0.182 nan 8.180 nan 0.000 0.502 341 I N 0.520 121.308 120.570 0.363 0.000 2.226 341 I HA -0.238 3.929 4.170 -0.004 0.000 0.245 341 I C 2.664 178.753 176.117 -0.046 0.000 1.100 341 I CA 1.577 63.010 61.300 0.222 0.000 1.374 341 I CB -1.303 36.862 38.000 0.274 0.000 1.057 341 I HN 0.184 nan 8.210 nan 0.000 0.413 342 G N 0.525 109.307 108.800 -0.029 0.000 2.442 342 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.219 342 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.219 342 G C 1.716 176.527 174.900 -0.149 0.000 1.141 342 G CA 0.885 45.959 45.100 -0.042 0.000 0.763 342 G HN 0.507 nan 8.290 nan 0.000 0.554 343 G N 0.291 108.920 108.800 -0.285 0.000 2.418 343 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.217 343 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.217 343 G C 2.079 176.689 174.900 -0.483 0.000 1.158 343 G CA 1.547 46.410 45.100 -0.395 0.000 0.771 343 G HN 0.490 nan 8.290 nan 0.000 0.545 344 S N 0.171 115.472 115.700 -0.664 0.000 2.359 344 S HA -0.089 4.379 4.470 -0.004 0.000 0.224 344 S C 2.420 176.864 174.600 -0.260 0.000 1.035 344 S CA 1.223 59.109 58.200 -0.523 0.000 1.018 344 S CB -0.291 62.556 63.200 -0.588 0.000 0.876 344 S HN 0.371 nan 8.310 nan 0.000 0.448 345 I N 0.850 121.294 120.570 -0.210 0.000 2.142 345 I HA -0.169 3.998 4.170 -0.004 0.000 0.240 345 I C 2.362 178.328 176.117 -0.252 0.000 1.078 345 I CA 1.086 62.289 61.300 -0.162 0.000 1.343 345 I CB -0.379 37.556 38.000 -0.107 0.000 1.046 345 I HN 0.331 nan 8.210 nan 0.000 0.405 346 L N 1.176 122.189 121.223 -0.350 0.000 2.017 346 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 346 L C 2.471 178.835 176.870 -0.844 0.000 1.073 346 L CA 2.198 56.667 54.840 -0.618 0.000 0.745 346 L CB -0.766 40.892 42.059 -0.668 0.000 0.894 346 L HN 0.188 nan 8.230 nan 0.000 0.432 347 A N -1.372 121.066 122.820 -0.637 0.000 2.121 347 A HA -0.099 4.218 4.320 -0.004 0.000 0.218 347 A C 2.172 179.782 177.584 0.044 0.000 1.154 347 A CA 1.399 53.243 52.037 -0.322 0.000 0.679 347 A CB -0.772 18.217 19.000 -0.019 0.000 0.795 347 A HN 0.637 nan 8.150 nan 0.000 0.458 348 S N -1.128 114.545 115.700 -0.045 0.000 2.557 348 S HA 0.407 4.874 4.470 -0.004 0.000 0.223 348 S C 0.246 174.859 174.600 0.020 0.000 0.969 348 S CA -0.478 57.747 58.200 0.042 0.000 0.927 348 S CB -0.422 62.793 63.200 0.025 0.000 0.806 348 S HN 0.319 nan 8.310 nan 0.000 0.489 349 L N 1.869 123.073 121.223 -0.031 0.000 2.367 349 L HA 0.412 4.749 4.340 -0.004 0.000 0.275 349 L C 1.918 178.827 176.870 0.064 0.000 1.129 349 L CA 0.124 54.952 54.840 -0.020 0.000 0.839 349 L CB 0.750 42.753 42.059 -0.093 0.000 1.133 349 L HN 0.410 nan 8.230 nan 0.000 0.453 350 S N 2.722 118.449 115.700 0.044 0.000 2.370 350 S HA -0.209 4.258 4.470 -0.004 0.000 0.226 350 S C 1.808 176.442 174.600 0.056 0.000 1.033 350 S CA 2.223 60.458 58.200 0.058 0.000 1.011 350 S CB -0.772 62.448 63.200 0.034 0.000 0.852 350 S HN 0.914 nan 8.310 nan 0.000 0.457 351 T N -0.975 113.599 114.554 0.032 0.000 3.163 351 T HA 0.322 4.670 4.350 -0.004 0.000 0.260 351 T C 1.353 176.070 174.700 0.028 0.000 1.156 351 T CA 0.905 63.016 62.100 0.019 0.000 1.072 351 T CB -0.499 nan 68.868 nan 0.000 0.937 351 T HN 0.388 nan 8.240 nan 0.000 0.528 352 F N 1.695 121.559 119.950 -0.143 0.000 2.664 352 F HA 0.207 4.731 4.527 -0.005 0.000 0.296 352 F C 2.709 178.374 175.800 -0.225 0.000 1.125 352 F CA 1.006 58.847 58.000 -0.266 0.000 1.444 352 F CB -0.507 38.269 39.000 -0.373 0.000 1.114 352 F HN 0.320 nan 8.300 nan 0.000 0.576 353 Q N 0.431 120.215 119.800 -0.026 0.000 2.173 353 Q HA -0.275 4.062 4.340 -0.004 0.000 0.208 353 Q C 1.961 177.977 176.000 0.027 0.000 0.989 353 Q CA 2.618 58.480 55.803 0.099 0.000 0.872 353 Q CB -1.788 nan 28.738 nan 0.000 0.909 353 Q HN 0.648 nan 8.270 nan 0.000 0.420 354 Q N -0.830 118.919 119.800 -0.085 0.000 2.451 354 Q HA 0.287 4.625 4.340 -0.004 0.000 0.206 354 Q C 1.990 177.903 176.000 -0.146 0.000 0.947 354 Q CA 1.209 56.974 55.803 -0.064 0.000 0.937 354 Q CB -0.139 nan 28.738 nan 0.000 1.025 354 Q HN 0.757 nan 8.270 nan 0.000 0.511 355 M N -1.489 117.847 119.600 -0.440 0.000 2.476 355 M HA 0.129 4.607 4.480 -0.004 0.000 0.262 355 M C -0.018 176.062 176.300 -0.366 0.000 1.111 355 M CA -0.686 54.293 55.300 -0.535 0.000 1.127 355 M CB -0.781 31.171 32.600 -1.079 0.000 1.376 355 M HN 0.576 nan 8.290 nan 0.000 0.465 356 W N 1.744 122.827 121.300 -0.361 0.000 2.231 356 W HA 0.110 4.764 4.660 -0.009 0.000 0.341 356 W C 0.310 176.884 176.519 0.090 0.000 1.298 356 W CA -0.427 56.882 57.345 -0.061 0.000 1.266 356 W CB -0.093 29.341 29.460 -0.043 0.000 1.172 356 W HN 0.001 nan 8.180 nan 0.000 0.568 357 I N 3.610 124.468 120.570 0.481 0.000 2.452 357 I HA 0.051 4.218 4.170 -0.004 0.000 0.287 357 I C 1.020 177.387 176.117 0.416 0.000 1.079 357 I CA -0.180 61.348 61.300 0.380 0.000 1.387 357 I CB 0.076 38.334 38.000 0.429 0.000 1.404 357 I HN 0.369 nan 8.210 nan 0.000 0.522 358 T N 1.924 116.617 114.554 0.231 0.000 2.918 358 T HA 0.371 4.718 4.350 -0.004 0.000 0.283 358 T C 1.202 175.928 174.700 0.043 0.000 1.001 358 T CA -0.310 61.896 62.100 0.176 0.000 1.041 358 T CB 1.662 70.586 68.868 0.093 0.000 1.028 358 T HN 0.666 nan 8.240 nan 0.000 0.511 359 K N 0.312 120.779 120.400 0.112 0.000 2.113 359 K HA -0.069 4.249 4.320 -0.004 0.000 0.208 359 K C 2.865 179.419 176.600 -0.077 0.000 1.047 359 K CA 2.594 58.870 56.287 -0.018 0.000 0.928 359 K CB -1.966 30.617 32.500 0.138 0.000 0.716 359 K HN 0.958 nan 8.250 nan 0.000 0.446 360 Q N 0.888 120.672 119.800 -0.027 0.000 2.050 360 Q HA -0.196 4.142 4.340 -0.004 0.000 0.202 360 Q C 2.218 178.180 176.000 -0.064 0.000 0.980 360 Q CA 2.023 57.806 55.803 -0.033 0.000 0.840 360 Q CB -0.609 28.122 28.738 -0.012 0.000 0.898 360 Q HN 0.902 nan 8.270 nan 0.000 0.424 361 E N -0.960 119.203 120.200 -0.061 0.000 2.085 361 E HA -0.157 4.190 4.350 -0.004 0.000 0.194 361 E C 1.916 178.437 176.600 -0.133 0.000 0.994 361 E CA 1.308 57.667 56.400 -0.068 0.000 0.801 361 E CB -0.269 29.421 29.700 -0.018 0.000 0.743 361 E HN 0.786 nan 8.360 nan 0.000 0.453 362 Y N 1.698 121.774 120.300 -0.374 0.000 2.181 362 Y HA -0.282 4.251 4.550 -0.029 0.000 0.288 362 Y C 2.288 178.028 175.900 -0.266 0.000 1.146 362 Y CA 2.173 59.993 58.100 -0.467 0.000 1.164 362 Y CB -0.783 37.008 38.460 -1.115 0.000 0.982 362 Y HN 0.139 nan 8.280 nan 0.000 0.515 363 D N -0.289 119.975 120.400 -0.227 0.000 2.158 363 D HA -0.225 4.413 4.640 -0.004 0.000 0.197 363 D C 1.854 178.020 176.300 -0.222 0.000 0.995 363 D CA 1.930 55.814 54.000 -0.194 0.000 0.846 363 D CB -0.568 40.192 40.800 -0.067 0.000 0.941 363 D HN 0.730 nan 8.370 nan 0.000 0.456 364 E N -0.804 119.286 120.200 -0.184 0.000 2.086 364 E HA 0.283 4.631 4.350 -0.004 0.000 0.190 364 E C 2.388 178.890 176.600 -0.163 0.000 0.975 364 E CA 0.716 57.032 56.400 -0.140 0.000 0.813 364 E CB 0.178 29.823 29.700 -0.092 0.000 0.768 364 E HN 0.518 nan 8.360 nan 0.000 0.457 365 A N 0.614 123.315 122.820 -0.198 0.000 2.197 365 A HA 0.442 4.759 4.320 -0.004 0.000 0.210 365 A C 1.126 178.565 177.584 -0.241 0.000 1.180 365 A CA 0.710 52.646 52.037 -0.168 0.000 0.846 365 A CB 0.064 19.003 19.000 -0.101 0.000 0.884 365 A HN 0.280 nan 8.150 nan 0.000 0.487 366 G N -0.669 107.847 108.800 -0.473 0.000 2.741 366 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.222 366 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.222 366 G C -1.496 173.194 174.900 -0.350 0.000 1.364 366 G CA -0.203 44.510 45.100 -0.645 0.000 0.866 366 G HN 0.064 nan 8.290 nan 0.000 0.555 367 P HA -0.116 nan 4.420 nan 0.000 0.218 367 P C 2.189 179.567 177.300 0.130 0.000 1.146 367 P CA 2.652 65.898 63.100 0.243 0.000 0.813 367 P CB -0.208 31.599 31.700 0.178 0.000 0.778 368 S N -1.143 114.579 115.700 0.037 0.000 2.469 368 S HA -0.165 4.302 4.470 -0.004 0.000 0.238 368 S C 1.844 176.487 174.600 0.071 0.000 0.998 368 S CA 0.657 58.879 58.200 0.035 0.000 0.957 368 S CB -1.533 61.656 63.200 -0.020 0.000 0.764 368 S HN 0.012 nan 8.310 nan 0.000 0.514 369 I N 1.670 122.277 120.570 0.062 0.000 2.315 369 I HA -0.109 4.058 4.170 -0.004 0.000 0.251 369 I C 2.304 178.487 176.117 0.110 0.000 1.125 369 I CA 0.743 62.088 61.300 0.074 0.000 1.392 369 I CB -0.526 37.511 38.000 0.062 0.000 1.065 369 I HN 0.271 nan 8.210 nan 0.000 0.424 370 V N -0.070 119.925 119.914 0.136 0.000 2.469 370 V HA -0.357 3.761 4.120 -0.004 0.000 0.251 370 V C 2.486 178.626 176.094 0.076 0.000 1.064 370 V CA 2.485 64.845 62.300 0.101 0.000 1.066 370 V CB -0.762 31.128 31.823 0.113 0.000 0.667 370 V HN 0.696 nan 8.190 nan 0.000 0.461 371 H N -0.198 118.886 119.070 0.022 0.000 2.423 371 H HA -0.089 4.465 4.556 -0.003 0.000 0.297 371 H C 2.491 177.827 175.328 0.012 0.000 1.075 371 H CA 2.075 58.131 56.048 0.013 0.000 1.342 371 H CB 0.082 29.852 29.762 0.013 0.000 1.395 371 H HN 0.284 nan 8.280 nan 0.000 0.530 372 R N 0.277 120.838 120.500 0.102 0.000 2.127 372 R HA 0.120 4.458 4.340 -0.004 0.000 0.217 372 R C 1.709 178.025 176.300 0.026 0.000 1.074 372 R CA 1.376 57.509 56.100 0.055 0.000 0.991 372 R CB -0.120 30.223 30.300 0.072 0.000 0.895 372 R HN 0.423 nan 8.270 nan 0.000 0.450 373 K N -1.718 118.703 120.400 0.034 0.000 2.367 373 K HA 0.289 4.606 4.320 -0.004 0.000 0.195 373 K C 0.346 176.971 176.600 0.042 0.000 1.060 373 K CA 0.287 56.611 56.287 0.062 0.000 1.022 373 K CB 0.573 33.130 32.500 0.096 0.000 0.894 373 K HN 0.243 nan 8.250 nan 0.000 0.540 374 C N 0.000 119.248 119.300 -0.087 0.000 2.653 374 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 374 C CA 0.000 58.878 59.018 -0.233 0.000 1.963 374 C CB 0.000 27.445 27.740 -0.492 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568