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 2ghu_1_A DATA FIRST_RESID 1 DATA SEQUENCE QMNYEEVIKK YRGEENFDHA AYDWRLHSGV TPVKDQKNcG SCWAFSSIGS DATA SEQUENCE VESQYAIRKN KLITLSEQEL VDcSFKNYGc NGGLINNAFE DMIELGGIcP DATA SEQUENCE DGDYPYVSDA PNLcNIDRcT EKYGIKNYLS VPDNKLKEAL RFLGPISISV DATA SEQUENCE AVSDDFAFYK EGIFDGEcGD QLNHAVMLVG FGMKEIVNPL TKKGEKHYYY DATA SEQUENCE IIKNSWGQQW GERGFINIET DESGLMRKcG LGTDAFIPLI E 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.868 176.000 -0.220 0.000 1.003 1 Q CA 0.000 55.601 55.803 -0.337 0.000 1.022 1 Q CB 0.000 28.388 28.738 -0.584 0.000 1.108 2 M N 0.077 119.600 119.600 -0.128 0.000 2.949 2 M HA 0.347 4.826 4.480 -0.001 0.000 0.270 2 M C -1.484 174.815 176.300 -0.002 0.000 1.221 2 M CA -0.766 54.499 55.300 -0.059 0.000 0.818 2 M CB 1.925 34.492 32.600 -0.055 0.000 1.635 2 M HN 0.010 nan 8.290 nan 0.000 0.492 3 N N 0.950 119.660 118.700 0.015 0.000 2.439 3 N HA 0.112 4.851 4.740 -0.001 0.000 0.249 3 N C -0.036 175.519 175.510 0.075 0.000 1.003 3 N CA 0.143 53.219 53.050 0.043 0.000 0.942 3 N CB 0.903 39.401 38.487 0.019 0.000 1.115 3 N HN 0.608 nan 8.380 nan 0.000 0.505 4 Y N 4.786 125.081 120.300 -0.008 0.000 1.979 4 Y HA -0.303 4.246 4.550 -0.001 0.000 0.262 4 Y C 1.508 177.422 175.900 0.023 0.000 1.142 4 Y CA 2.268 60.373 58.100 0.008 0.000 1.096 4 Y CB -0.317 38.145 38.460 0.003 0.000 0.958 4 Y HN 0.605 nan 8.280 nan 0.000 0.484 5 E N 0.310 120.384 120.200 -0.211 0.000 2.169 5 E HA -0.299 4.050 4.350 -0.001 0.000 0.202 5 E C 2.176 178.655 176.600 -0.203 0.000 1.016 5 E CA 1.812 58.054 56.400 -0.264 0.000 0.817 5 E CB -0.388 29.271 29.700 -0.067 0.000 0.736 5 E HN 0.730 nan 8.360 nan 0.000 0.462 6 E N 0.187 120.317 120.200 -0.116 0.000 2.110 6 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 6 E C 1.695 178.239 176.600 -0.094 0.000 0.988 6 E CA 1.552 57.903 56.400 -0.083 0.000 0.804 6 E CB 0.240 29.914 29.700 -0.043 0.000 0.745 6 E HN 0.225 nan 8.360 nan 0.000 0.458 7 V N 0.528 120.384 119.914 -0.097 0.000 2.685 7 V HA -0.111 4.009 4.120 -0.001 0.000 0.244 7 V C 2.329 178.415 176.094 -0.013 0.000 1.054 7 V CA 0.750 63.038 62.300 -0.020 0.000 1.076 7 V CB -0.332 31.539 31.823 0.080 0.000 0.725 7 V HN 0.235 nan 8.190 nan 0.000 0.467 8 I N 0.389 120.811 120.570 -0.248 0.000 2.315 8 I HA -0.201 3.968 4.170 -0.001 0.000 0.251 8 I C 2.363 178.393 176.117 -0.145 0.000 1.125 8 I CA 1.706 62.849 61.300 -0.261 0.000 1.392 8 I CB -0.370 37.200 38.000 -0.718 0.000 1.065 8 I HN 0.103 nan 8.210 nan 0.000 0.424 9 K N 0.723 121.026 120.400 -0.162 0.000 2.057 9 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 9 K C 1.950 178.467 176.600 -0.138 0.000 1.050 9 K CA 1.331 57.532 56.287 -0.143 0.000 0.935 9 K CB -0.241 32.184 32.500 -0.125 0.000 0.715 9 K HN 0.439 nan 8.250 nan 0.000 0.439 10 K N -0.734 119.576 120.400 -0.150 0.000 2.442 10 K HA -0.134 4.185 4.320 -0.001 0.000 0.198 10 K C 1.450 177.817 176.600 -0.387 0.000 1.044 10 K CA 1.210 57.335 56.287 -0.270 0.000 0.948 10 K CB -0.014 32.281 32.500 -0.342 0.000 0.762 10 K HN 0.237 nan 8.250 nan 0.000 0.472 11 Y N -0.871 119.370 120.300 -0.099 0.000 2.589 11 Y HA 0.158 4.707 4.550 -0.001 0.000 0.271 11 Y C 2.319 178.098 175.900 -0.202 0.000 1.107 11 Y CA -0.300 57.759 58.100 -0.068 0.000 1.273 11 Y CB 0.497 38.972 38.460 0.024 0.000 1.266 11 Y HN -0.114 nan 8.280 nan 0.000 0.504 12 R N 0.012 120.358 120.500 -0.257 0.000 2.015 12 R HA 0.402 4.742 4.340 -0.001 0.000 0.212 12 R C 1.272 177.345 176.300 -0.378 0.000 1.304 12 R CA 1.347 57.014 56.100 -0.722 0.000 1.040 12 R CB -0.197 29.509 30.300 -0.990 0.000 0.915 12 R HN 0.350 nan 8.270 nan 0.000 0.465 13 G N 0.404 109.048 108.800 -0.260 0.000 2.669 13 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.250 13 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.250 13 G C 0.158 174.983 174.900 -0.125 0.000 1.247 13 G CA 0.193 45.199 45.100 -0.156 0.000 0.958 13 G HN 0.437 nan 8.290 nan 0.000 0.559 14 E N 1.994 122.142 120.200 -0.085 0.000 2.498 14 E HA 0.178 4.527 4.350 -0.001 0.000 0.203 14 E C 0.535 177.124 176.600 -0.017 0.000 1.013 14 E CA 0.104 56.476 56.400 -0.046 0.000 0.927 14 E CB 0.354 30.036 29.700 -0.030 0.000 1.012 14 E HN 0.690 nan 8.360 nan 0.000 0.482 15 E N 2.173 122.356 120.200 -0.030 0.000 2.480 15 E HA 0.019 4.369 4.350 -0.001 0.000 0.258 15 E C 0.098 176.798 176.600 0.167 0.000 0.984 15 E CA 0.178 56.614 56.400 0.059 0.000 0.930 15 E CB 0.378 30.123 29.700 0.074 0.000 0.936 15 E HN 0.045 nan 8.360 nan 0.000 0.466 16 N N 2.530 121.330 118.700 0.167 0.000 2.463 16 N HA 0.422 5.162 4.740 -0.001 0.000 0.270 16 N C -0.519 175.187 175.510 0.326 0.000 1.205 16 N CA -0.146 53.006 53.050 0.170 0.000 0.974 16 N CB 0.743 39.264 38.487 0.057 0.000 1.197 16 N HN 0.323 nan 8.380 nan 0.000 0.504 17 F N -1.982 118.105 119.950 0.228 0.000 2.631 17 F HA 0.342 4.869 4.527 -0.000 0.000 0.308 17 F C -0.668 175.264 175.800 0.220 0.000 1.097 17 F CA -1.356 56.746 58.000 0.171 0.000 0.952 17 F CB 0.853 39.911 39.000 0.097 0.000 1.307 17 F HN 0.143 nan 8.300 nan 0.000 0.450 18 D N 1.591 122.262 120.400 0.450 0.000 2.382 18 D HA 0.050 4.690 4.640 -0.001 0.000 0.259 18 D C 0.392 177.056 176.300 0.607 0.000 1.224 18 D CA 0.585 54.813 54.000 0.379 0.000 0.894 18 D CB 0.395 41.350 40.800 0.259 0.000 1.127 18 D HN 0.727 nan 8.370 nan 0.000 0.487 19 H N 2.214 121.427 119.070 0.238 0.000 2.547 19 H HA 0.189 4.744 4.556 -0.000 0.000 0.266 19 H C 1.511 177.013 175.328 0.289 0.000 0.988 19 H CA 0.816 56.998 56.048 0.223 0.000 1.147 19 H CB 0.596 30.332 29.762 -0.043 0.000 1.365 19 H HN 0.491 nan 8.280 nan 0.000 0.589 20 A N -0.218 122.880 122.820 0.464 0.000 1.935 20 A HA 0.569 4.888 4.320 -0.001 0.000 0.214 20 A C 0.980 178.781 177.584 0.362 0.000 1.178 20 A CA 0.854 53.131 52.037 0.400 0.000 0.640 20 A CB 0.199 19.304 19.000 0.176 0.000 0.825 20 A HN 0.324 nan 8.150 nan 0.000 0.447 21 A N -2.150 120.902 122.820 0.387 0.000 2.582 21 A HA 0.563 4.882 4.320 -0.001 0.000 0.297 21 A C -1.682 175.752 177.584 -0.251 0.000 1.059 21 A CA -0.278 51.769 52.037 0.018 0.000 0.705 21 A CB 0.604 19.544 19.000 -0.100 0.000 1.279 21 A HN 0.966 nan 8.150 nan 0.000 0.404 22 Y N 1.361 121.019 120.300 -1.070 0.000 2.390 22 Y HA 0.557 5.107 4.550 -0.001 0.000 0.324 22 Y C -1.885 173.532 175.900 -0.804 0.000 1.151 22 Y CA -0.976 56.603 58.100 -0.868 0.000 1.053 22 Y CB 1.938 39.823 38.460 -0.958 0.000 1.277 22 Y HN 0.687 nan 8.280 nan 0.000 0.432 23 D N 4.936 124.674 120.400 -1.103 0.000 2.420 23 D HA 0.125 4.765 4.640 -0.001 0.000 0.255 23 D C 0.076 175.961 176.300 -0.692 0.000 1.185 23 D CA -0.341 53.229 54.000 -0.718 0.000 0.904 23 D CB 0.414 40.935 40.800 -0.465 0.000 1.102 23 D HN 0.782 nan 8.370 nan 0.000 0.534 24 W N 2.614 123.638 121.300 -0.460 0.000 2.359 24 W HA -0.130 4.530 4.660 -0.000 0.000 0.275 24 W C 2.294 178.693 176.519 -0.200 0.000 1.217 24 W CA 0.233 57.433 57.345 -0.241 0.000 1.196 24 W CB 0.207 29.633 29.460 -0.058 0.000 1.129 24 W HN 0.352 nan 8.180 nan 0.000 0.566 25 R N 0.149 120.619 120.500 -0.049 0.000 2.080 25 R HA -0.169 4.171 4.340 -0.001 0.000 0.236 25 R C 1.231 177.434 176.300 -0.162 0.000 1.137 25 R CA 1.635 57.658 56.100 -0.128 0.000 0.943 25 R CB -0.979 29.123 30.300 -0.331 0.000 0.846 25 R HN 0.136 nan 8.270 nan 0.000 0.431 26 L N -1.543 119.476 121.223 -0.341 0.000 3.035 26 L HA 0.293 4.633 4.340 -0.001 0.000 0.232 26 L C -0.152 176.288 176.870 -0.716 0.000 1.341 26 L CA 0.623 55.201 54.840 -0.437 0.000 1.177 26 L CB 0.283 42.066 42.059 -0.460 0.000 1.555 26 L HN 0.074 nan 8.230 nan 0.000 0.473 27 H N -0.620 118.421 119.070 -0.049 0.000 3.334 27 H HA 0.186 4.741 4.556 -0.001 0.000 0.256 27 H C 0.622 176.049 175.328 0.166 0.000 1.162 27 H CA 0.192 56.247 56.048 0.011 0.000 1.030 27 H CB 0.618 30.307 29.762 -0.122 0.000 2.151 27 H HN 0.443 nan 8.280 nan 0.000 0.742 28 S N 0.338 116.145 115.700 0.178 0.000 3.858 28 S HA -0.146 4.324 4.470 -0.001 0.000 0.356 28 S C 1.156 175.879 174.600 0.204 0.000 1.013 28 S CA 0.882 59.180 58.200 0.164 0.000 1.083 28 S CB -1.448 61.839 63.200 0.145 0.000 0.883 28 S HN 0.813 nan 8.310 nan 0.000 0.475 29 G N -0.403 108.547 108.800 0.249 0.000 3.528 29 G HA2 0.483 4.443 3.960 -0.001 0.000 0.266 29 G HA3 0.483 4.443 3.960 -0.001 0.000 0.266 29 G C -0.252 174.671 174.900 0.038 0.000 1.004 29 G CA 0.557 45.722 45.100 0.107 0.000 0.853 29 G HN 0.885 nan 8.290 nan 0.000 0.501 30 V N 2.458 122.431 119.914 0.099 0.000 2.419 30 V HA 0.362 4.482 4.120 -0.001 0.000 0.287 30 V C 0.424 176.584 176.094 0.110 0.000 1.017 30 V CA -0.862 61.507 62.300 0.114 0.000 0.844 30 V CB 0.808 32.738 31.823 0.178 0.000 1.011 30 V HN 0.326 nan 8.190 nan 0.000 0.429 31 T N 3.792 118.387 114.554 0.069 0.000 2.802 31 T HA 0.402 4.752 4.350 -0.001 0.000 0.305 31 T C -2.385 172.360 174.700 0.075 0.000 1.053 31 T CA -1.341 60.786 62.100 0.045 0.000 1.058 31 T CB 0.517 69.380 68.868 -0.008 0.000 0.988 31 T HN 0.430 nan 8.240 nan 0.000 0.539 32 P HA 0.172 nan 4.420 nan 0.000 0.266 32 P C 0.153 177.462 177.300 0.013 0.000 1.193 32 P CA -0.576 62.562 63.100 0.062 0.000 0.770 32 P CB 0.180 31.903 31.700 0.040 0.000 0.836 33 V N 2.278 122.172 119.914 -0.033 0.000 2.843 33 V HA 0.178 4.298 4.120 -0.001 0.000 0.305 33 V C 0.078 176.152 176.094 -0.033 0.000 1.065 33 V CA 0.356 62.587 62.300 -0.115 0.000 1.116 33 V CB 0.131 31.789 31.823 -0.276 0.000 0.968 33 V HN 0.420 nan 8.190 nan 0.000 0.487 34 K N 2.917 123.317 120.400 0.000 0.000 2.380 34 K HA 0.534 4.853 4.320 -0.001 0.000 0.243 34 K C -1.250 175.356 176.600 0.010 0.000 1.071 34 K CA -0.853 55.478 56.287 0.073 0.000 0.942 34 K CB 0.958 33.588 32.500 0.216 0.000 1.324 34 K HN 0.805 nan 8.250 nan 0.000 0.517 35 D N 1.339 121.748 120.400 0.016 0.000 2.575 35 D HA 0.019 4.658 4.640 -0.001 0.000 0.250 35 D C 0.143 176.307 176.300 -0.226 0.000 1.279 35 D CA -0.248 53.694 54.000 -0.097 0.000 0.925 35 D CB 1.376 42.188 40.800 0.020 0.000 1.261 35 D HN 0.562 nan 8.370 nan 0.000 0.567 36 Q N 2.929 122.323 119.800 -0.678 0.000 2.488 36 Q HA -0.036 4.303 4.340 -0.001 0.000 0.211 36 Q C 0.203 176.214 176.000 0.020 0.000 0.967 36 Q CA 0.304 55.687 55.803 -0.699 0.000 0.926 36 Q CB 0.068 28.235 28.738 -0.953 0.000 0.992 36 Q HN 0.307 nan 8.270 nan 0.000 0.506 37 K N 0.963 121.343 120.400 -0.033 0.000 1.970 37 K HA -0.291 4.028 4.320 -0.001 0.000 0.407 37 K C 0.206 176.749 176.600 -0.095 0.000 1.724 37 K CA 1.681 57.944 56.287 -0.040 0.000 0.807 37 K CB -1.599 30.914 32.500 0.021 0.000 1.153 37 K HN 0.762 nan 8.250 nan 0.000 0.789 38 N N 0.394 119.040 118.700 -0.090 0.000 2.466 38 N HA 0.109 4.849 4.740 -0.001 0.000 0.211 38 N C 0.382 175.859 175.510 -0.055 0.000 1.256 38 N CA -0.149 52.842 53.050 -0.099 0.000 0.840 38 N CB -0.168 38.263 38.487 -0.093 0.000 1.079 38 N HN 0.443 nan 8.380 nan 0.000 0.466 39 c N 0.319 118.914 118.600 -0.009 0.000 2.417 39 c HA 0.637 5.206 4.570 -0.001 0.000 0.324 39 c C 1.282 175.420 174.090 0.079 0.000 1.240 39 c CA -0.655 55.705 56.329 0.052 0.000 1.632 39 c CB 0.328 42.899 42.510 0.103 0.000 2.241 39 c HN 0.455 nan 8.230 nan 0.000 0.499 40 G N 4.140 113.005 108.800 0.108 0.000 3.197 40 G HA2 0.266 4.226 3.960 -0.001 0.000 0.257 40 G HA3 0.266 4.226 3.960 -0.001 0.000 0.257 40 G C 0.818 175.881 174.900 0.272 0.000 0.835 40 G CA 0.424 45.616 45.100 0.153 0.000 2.001 40 G HN 1.207 nan 8.290 nan 0.000 0.625 41 S N -1.067 114.724 115.700 0.152 0.000 2.557 41 S HA -0.059 4.411 4.470 -0.001 0.000 0.223 41 S C 2.317 176.782 174.600 -0.227 0.000 0.969 41 S CA 0.301 58.471 58.200 -0.050 0.000 0.927 41 S CB -0.800 62.411 63.200 0.018 0.000 0.806 41 S HN 0.740 nan 8.310 nan 0.000 0.489 42 C N 2.074 121.375 119.300 0.002 0.000 2.347 42 C HA -0.229 4.231 4.460 -0.001 0.000 0.270 42 C C 2.751 177.685 174.990 -0.092 0.000 1.145 42 C CA 1.171 60.164 59.018 -0.042 0.000 1.802 42 C CB -2.313 25.456 27.740 0.048 0.000 2.084 42 C HN 0.887 nan 8.230 nan 0.000 0.446 43 W N 2.965 124.225 121.300 -0.067 0.000 2.321 43 W HA -0.103 4.557 4.660 -0.001 0.000 0.306 43 W C 2.298 178.707 176.519 -0.184 0.000 1.217 43 W CA 1.831 59.092 57.345 -0.141 0.000 1.257 43 W CB -1.744 27.637 29.460 -0.131 0.000 1.145 43 W HN 0.539 nan 8.180 nan 0.000 0.509 44 A N 0.793 122.893 122.820 -1.199 0.000 1.873 44 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 44 A C 1.919 179.110 177.584 -0.655 0.000 1.186 44 A CA 1.517 52.868 52.037 -1.143 0.000 0.616 44 A CB -1.424 16.628 19.000 -1.580 0.000 0.823 44 A HN 0.180 nan 8.150 nan 0.000 0.442 45 F N 0.166 119.747 119.950 -0.614 0.000 2.171 45 F HA -0.131 4.396 4.527 -0.001 0.000 0.300 45 F C 2.953 178.548 175.800 -0.341 0.000 1.090 45 F CA 1.527 59.259 58.000 -0.448 0.000 1.293 45 F CB -0.490 38.267 39.000 -0.404 0.000 1.013 45 F HN 0.240 nan 8.300 nan 0.000 0.486 46 S N -0.408 115.204 115.700 -0.147 0.000 2.345 46 S HA -0.165 4.304 4.470 -0.001 0.000 0.220 46 S C 2.404 176.910 174.600 -0.156 0.000 1.031 46 S CA 1.563 59.678 58.200 -0.142 0.000 0.996 46 S CB -0.601 62.513 63.200 -0.143 0.000 0.882 46 S HN 0.453 nan 8.310 nan 0.000 0.445 47 S N 2.199 117.723 115.700 -0.294 0.000 2.348 47 S HA -0.068 4.402 4.470 -0.001 0.000 0.221 47 S C 1.865 176.342 174.600 -0.205 0.000 1.033 47 S CA 1.165 59.095 58.200 -0.450 0.000 1.010 47 S CB -0.821 61.790 63.200 -0.983 0.000 0.891 47 S HN 0.431 nan 8.310 nan 0.000 0.442 48 I N 3.197 123.595 120.570 -0.286 0.000 2.118 48 I HA -0.155 4.014 4.170 -0.001 0.000 0.241 48 I C 2.889 178.920 176.117 -0.142 0.000 1.070 48 I CA 1.725 62.880 61.300 -0.241 0.000 1.327 48 I CB -2.245 35.510 38.000 -0.407 0.000 1.034 48 I HN 0.483 nan 8.210 nan 0.000 0.405 49 G N 0.075 108.790 108.800 -0.142 0.000 2.476 49 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 49 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 49 G C 1.794 176.690 174.900 -0.007 0.000 1.164 49 G CA 1.196 46.252 45.100 -0.073 0.000 0.768 49 G HN 0.431 nan 8.290 nan 0.000 0.560 50 S N -0.249 115.481 115.700 0.050 0.000 2.399 50 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 50 S C 2.443 177.102 174.600 0.097 0.000 1.022 50 S CA 0.973 59.230 58.200 0.095 0.000 0.983 50 S CB -0.080 63.249 63.200 0.214 0.000 0.803 50 S HN 0.202 nan 8.310 nan 0.000 0.480 51 V N 1.997 121.993 119.914 0.136 0.000 2.323 51 V HA -0.147 3.972 4.120 -0.001 0.000 0.244 51 V C 2.289 178.460 176.094 0.128 0.000 1.041 51 V CA 1.507 63.900 62.300 0.156 0.000 1.025 51 V CB -0.611 31.299 31.823 0.146 0.000 0.656 51 V HN 0.495 nan 8.190 nan 0.000 0.451 52 E N 0.273 120.478 120.200 0.009 0.000 2.130 52 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 52 E C 2.367 178.989 176.600 0.037 0.000 0.998 52 E CA 1.739 58.120 56.400 -0.031 0.000 0.806 52 E CB -0.236 29.411 29.700 -0.087 0.000 0.738 52 E HN 0.539 nan 8.360 nan 0.000 0.459 53 S N 0.721 116.425 115.700 0.006 0.000 2.383 53 S HA -0.127 4.343 4.470 -0.001 0.000 0.227 53 S C 1.876 176.428 174.600 -0.081 0.000 1.026 53 S CA 0.671 58.835 58.200 -0.059 0.000 0.981 53 S CB -0.061 63.061 63.200 -0.129 0.000 0.818 53 S HN 0.194 nan 8.310 nan 0.000 0.472 54 Q N 0.181 119.968 119.800 -0.022 0.000 2.135 54 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 54 Q C 1.779 177.763 176.000 -0.026 0.000 0.981 54 Q CA 1.522 57.291 55.803 -0.057 0.000 0.856 54 Q CB -0.504 28.222 28.738 -0.021 0.000 0.902 54 Q HN 0.625 nan 8.270 nan 0.000 0.425 55 Y N 0.339 120.620 120.300 -0.032 0.000 2.133 55 Y HA -0.123 4.427 4.550 -0.001 0.000 0.287 55 Y C 2.409 178.306 175.900 -0.006 0.000 1.134 55 Y CA 1.112 59.216 58.100 0.007 0.000 1.133 55 Y CB -0.755 37.724 38.460 0.033 0.000 0.987 55 Y HN 0.125 nan 8.280 nan 0.000 0.502 56 A N -0.166 122.737 122.820 0.137 0.000 1.986 56 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 56 A C 2.116 179.722 177.584 0.037 0.000 1.171 56 A CA 1.879 53.958 52.037 0.071 0.000 0.640 56 A CB -0.905 18.119 19.000 0.039 0.000 0.811 56 A HN 0.477 nan 8.150 nan 0.000 0.451 57 I N -1.932 118.618 120.570 -0.034 0.000 3.716 57 I HA -0.051 4.118 4.170 -0.001 0.000 0.229 57 I C 2.487 178.602 176.117 -0.004 0.000 1.022 57 I CA 0.027 61.298 61.300 -0.048 0.000 1.503 57 I CB -0.405 37.446 38.000 -0.249 0.000 1.378 57 I HN 0.143 nan 8.210 nan 0.000 0.449 58 R N 1.727 122.201 120.500 -0.044 0.000 2.196 58 R HA -0.179 4.161 4.340 -0.001 0.000 0.227 58 R C 1.619 177.906 176.300 -0.021 0.000 1.108 58 R CA 1.488 57.575 56.100 -0.022 0.000 0.884 58 R CB -1.328 28.934 30.300 -0.062 0.000 0.839 58 R HN 0.254 nan 8.270 nan 0.000 0.431 59 K N 2.032 122.384 120.400 -0.079 0.000 2.668 59 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 59 K C -0.007 176.613 176.600 0.034 0.000 1.016 59 K CA -0.122 56.138 56.287 -0.046 0.000 1.131 59 K CB -1.276 31.147 32.500 -0.130 0.000 0.891 59 K HN 0.301 nan 8.250 nan 0.000 0.499 60 N N 2.088 120.815 118.700 0.045 0.000 2.745 60 N HA -0.250 4.490 4.740 -0.001 0.000 0.271 60 N C -0.836 174.728 175.510 0.090 0.000 0.960 60 N CA 0.858 53.951 53.050 0.071 0.000 0.833 60 N CB -0.613 37.915 38.487 0.068 0.000 0.919 60 N HN 0.296 nan 8.380 nan 0.000 0.566 61 K N 1.083 121.558 120.400 0.124 0.000 2.468 61 K HA 0.455 4.774 4.320 -0.001 0.000 0.252 61 K C -1.268 175.406 176.600 0.124 0.000 0.932 61 K CA -0.913 55.461 56.287 0.145 0.000 0.794 61 K CB 0.957 33.595 32.500 0.229 0.000 1.241 61 K HN 0.218 nan 8.250 nan 0.000 0.428 62 L N 6.073 127.336 121.223 0.066 0.000 2.264 62 L HA 0.585 4.925 4.340 -0.001 0.000 0.289 62 L C -1.204 175.634 176.870 -0.052 0.000 1.044 62 L CA -0.750 54.099 54.840 0.016 0.000 0.807 62 L CB 0.815 42.882 42.059 0.012 0.000 1.192 62 L HN 0.780 nan 8.230 nan 0.000 0.425 63 I N 3.839 124.327 120.570 -0.137 0.000 2.680 63 I HA 0.420 4.589 4.170 -0.001 0.000 0.291 63 I C -0.674 175.254 176.117 -0.315 0.000 1.244 63 I CA 0.109 61.220 61.300 -0.316 0.000 1.042 63 I CB 2.492 40.115 38.000 -0.629 0.000 1.277 63 I HN 0.643 nan 8.210 nan 0.000 0.423 64 T N 5.968 120.345 114.554 -0.294 0.000 2.794 64 T HA 0.780 5.129 4.350 -0.001 0.000 0.280 64 T C -0.350 174.165 174.700 -0.309 0.000 0.987 64 T CA -0.664 61.284 62.100 -0.254 0.000 0.993 64 T CB 1.032 69.796 68.868 -0.174 0.000 0.939 64 T HN 0.525 nan 8.240 nan 0.000 0.449 65 L N 1.889 122.921 121.223 -0.318 0.000 2.334 65 L HA 0.579 4.918 4.340 -0.001 0.000 0.270 65 L C 0.838 177.517 176.870 -0.318 0.000 1.018 65 L CA -1.204 53.448 54.840 -0.313 0.000 0.811 65 L CB 1.781 43.655 42.059 -0.307 0.000 1.271 65 L HN 0.704 nan 8.230 nan 0.000 0.443 66 S N 0.072 115.595 115.700 -0.295 0.000 2.429 66 S HA 0.055 4.524 4.470 -0.001 0.000 0.292 66 S C 0.793 175.095 174.600 -0.497 0.000 1.183 66 S CA -0.389 57.598 58.200 -0.356 0.000 1.088 66 S CB 0.232 63.214 63.200 -0.363 0.000 1.018 66 S HN 0.608 nan 8.310 nan 0.000 0.511 67 E N 3.123 122.945 120.200 -0.629 0.000 2.152 67 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 67 E C 1.911 178.184 176.600 -0.545 0.000 0.983 67 E CA 0.763 56.674 56.400 -0.815 0.000 0.818 67 E CB -0.065 28.704 29.700 -1.551 0.000 0.758 67 E HN 0.694 nan 8.360 nan 0.000 0.467 68 Q N 0.913 120.517 119.800 -0.327 0.000 2.170 68 Q HA -0.195 4.144 4.340 -0.001 0.000 0.203 68 Q C 1.842 177.564 176.000 -0.463 0.000 0.976 68 Q CA 1.677 57.390 55.803 -0.151 0.000 0.858 68 Q CB -0.048 28.739 28.738 0.083 0.000 0.907 68 Q HN 0.389 nan 8.270 nan 0.000 0.433 69 E N -0.879 118.785 120.200 -0.893 0.000 2.208 69 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 69 E C 1.659 177.976 176.600 -0.470 0.000 0.988 69 E CA 0.553 56.358 56.400 -0.990 0.000 0.828 69 E CB -0.001 29.094 29.700 -1.008 0.000 0.763 69 E HN 0.440 nan 8.360 nan 0.000 0.478 70 L N 0.020 120.989 121.223 -0.423 0.000 2.068 70 L HA -0.097 4.242 4.340 -0.001 0.000 0.204 70 L C 2.415 179.180 176.870 -0.176 0.000 1.076 70 L CA 0.504 55.158 54.840 -0.310 0.000 0.753 70 L CB -0.115 41.687 42.059 -0.428 0.000 0.910 70 L HN 0.098 nan 8.230 nan 0.000 0.439 71 V N -0.005 119.773 119.914 -0.227 0.000 2.568 71 V HA -0.285 3.834 4.120 -0.001 0.000 0.253 71 V C 1.770 177.887 176.094 0.038 0.000 1.072 71 V CA 1.758 64.061 62.300 0.005 0.000 1.084 71 V CB -0.480 31.358 31.823 0.026 0.000 0.676 71 V HN 0.458 nan 8.190 nan 0.000 0.469 72 D N -1.426 118.938 120.400 -0.060 0.000 2.301 72 D HA 0.007 4.647 4.640 -0.001 0.000 0.206 72 D C 1.730 177.930 176.300 -0.168 0.000 0.979 72 D CA 1.099 55.083 54.000 -0.027 0.000 0.874 72 D CB 0.115 40.951 40.800 0.061 0.000 0.968 72 D HN 0.526 nan 8.370 nan 0.000 0.510 73 c N -0.436 117.969 118.600 -0.324 0.000 3.364 73 c HA 0.243 4.813 4.570 -0.001 0.000 0.340 73 c C 1.216 174.715 174.090 -0.985 0.000 1.336 73 c CA -0.753 55.159 56.329 -0.694 0.000 1.778 73 c CB -0.258 42.025 42.510 -0.378 0.000 2.398 73 c HN 0.084 nan 8.230 nan 0.000 0.667 74 S N 1.057 116.470 115.700 -0.479 0.000 2.437 74 S HA 0.255 4.725 4.470 -0.001 0.000 0.304 74 S C 0.440 174.803 174.600 -0.395 0.000 1.167 74 S CA -0.231 57.772 58.200 -0.329 0.000 1.106 74 S CB -0.367 62.824 63.200 -0.016 0.000 1.099 74 S HN 0.400 nan 8.310 nan 0.000 0.524 75 F N 3.436 123.323 119.950 -0.106 0.000 2.710 75 F HA 0.236 4.763 4.527 -0.001 0.000 0.298 75 F C 2.004 177.634 175.800 -0.284 0.000 1.137 75 F CA 0.336 58.233 58.000 -0.172 0.000 1.444 75 F CB -0.057 38.876 39.000 -0.111 0.000 1.111 75 F HN 0.516 nan 8.300 nan 0.000 0.580 76 K N 0.303 120.626 120.400 -0.129 0.000 2.522 76 K HA 0.054 4.374 4.320 -0.001 0.000 0.194 76 K C 0.115 176.474 176.600 -0.402 0.000 1.026 76 K CA 0.193 56.356 56.287 -0.207 0.000 1.119 76 K CB -0.162 32.262 32.500 -0.128 0.000 0.856 76 K HN 0.240 nan 8.250 nan 0.000 0.513 77 N N -0.553 117.805 118.700 -0.570 0.000 3.167 77 N HA 0.246 4.985 4.740 -0.001 0.000 0.323 77 N C -0.772 174.169 175.510 -0.948 0.000 1.478 77 N CA -0.505 52.058 53.050 -0.812 0.000 0.753 77 N CB 0.829 38.579 38.487 -1.228 0.000 1.721 77 N HN -0.099 nan 8.380 nan 0.000 0.618 78 Y N 0.300 120.379 120.300 -0.368 0.000 2.578 78 Y HA 0.326 4.875 4.550 -0.001 0.000 0.317 78 Y C 1.322 177.246 175.900 0.040 0.000 0.940 78 Y CA -0.248 57.785 58.100 -0.112 0.000 1.174 78 Y CB 0.343 38.742 38.460 -0.103 0.000 1.198 78 Y HN 0.819 nan 8.280 nan 0.000 0.597 79 G N 0.353 109.299 108.800 0.243 0.000 2.661 79 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.327 79 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.327 79 G C 1.396 176.572 174.900 0.460 0.000 1.320 79 G CA 0.671 46.022 45.100 0.418 0.000 0.997 79 G HN 0.474 nan 8.290 nan 0.000 0.543 80 c N 0.982 119.757 118.600 0.293 0.000 2.413 80 c HA 0.026 4.596 4.570 -0.001 0.000 0.292 80 c C 2.293 176.517 174.090 0.224 0.000 1.435 80 c CA 1.067 57.545 56.329 0.248 0.000 1.791 80 c CB -1.369 41.229 42.510 0.147 0.000 1.784 80 c HN 0.578 nan 8.230 nan 0.000 0.548 81 N N 0.539 119.366 118.700 0.212 0.000 2.314 81 N HA 0.265 5.004 4.740 -0.001 0.000 0.200 81 N C 0.735 176.309 175.510 0.108 0.000 1.135 81 N CA 0.968 54.098 53.050 0.134 0.000 0.835 81 N CB 0.312 38.855 38.487 0.094 0.000 0.989 81 N HN 0.662 nan 8.380 nan 0.000 0.478 82 G N -1.465 107.443 108.800 0.180 0.000 2.497 82 G HA2 0.327 4.286 3.960 -0.001 0.000 0.686 82 G HA3 0.327 4.286 3.960 -0.001 0.000 0.686 82 G C -0.507 174.080 174.900 -0.521 0.000 1.288 82 G CA -0.600 44.497 45.100 -0.005 0.000 0.899 82 G HN 0.466 nan 8.290 nan 0.000 0.608 83 G N -1.451 106.866 108.800 -0.806 0.000 2.430 83 G HA2 0.663 4.623 3.960 -0.001 0.000 0.300 83 G HA3 0.663 4.623 3.960 -0.001 0.000 0.300 83 G C -2.106 172.465 174.900 -0.549 0.000 1.330 83 G CA -0.602 43.821 45.100 -1.129 0.000 0.813 83 G HN 1.292 nan 8.290 nan 0.000 0.487 84 L N 1.123 122.086 121.223 -0.433 0.000 2.362 84 L HA 0.510 4.850 4.340 -0.001 0.000 0.275 84 L C 1.827 178.553 176.870 -0.241 0.000 0.998 84 L CA -0.804 53.902 54.840 -0.223 0.000 0.820 84 L CB 1.120 43.077 42.059 -0.171 0.000 1.270 84 L HN 0.712 nan 8.230 nan 0.000 0.415 85 I N 2.438 122.873 120.570 -0.225 0.000 2.091 85 I HA -0.425 3.744 4.170 -0.001 0.000 0.240 85 I C 2.034 177.740 176.117 -0.686 0.000 1.046 85 I CA 1.986 63.039 61.300 -0.411 0.000 1.306 85 I CB -0.117 37.695 38.000 -0.313 0.000 1.018 85 I HN 0.835 nan 8.210 nan 0.000 0.404 86 N N 1.179 119.403 118.700 -0.793 0.000 2.166 86 N HA -0.210 4.529 4.740 -0.001 0.000 0.186 86 N C 1.362 176.602 175.510 -0.450 0.000 1.019 86 N CA 1.593 54.190 53.050 -0.754 0.000 0.856 86 N CB -1.044 37.070 38.487 -0.622 0.000 0.993 86 N HN 0.411 nan 8.380 nan 0.000 0.426 87 N N 1.627 120.133 118.700 -0.322 0.000 2.069 87 N HA -0.063 4.677 4.740 -0.001 0.000 0.191 87 N C 1.865 177.235 175.510 -0.233 0.000 1.031 87 N CA 1.648 54.563 53.050 -0.225 0.000 0.852 87 N CB -0.659 37.685 38.487 -0.238 0.000 1.018 87 N HN 0.449 nan 8.380 nan 0.000 0.423 88 A N 1.085 123.737 122.820 -0.280 0.000 1.849 88 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 88 A C 2.018 179.430 177.584 -0.285 0.000 1.202 88 A CA 1.428 53.331 52.037 -0.223 0.000 0.629 88 A CB -1.190 17.655 19.000 -0.258 0.000 0.834 88 A HN 0.188 nan 8.150 nan 0.000 0.447 89 F N 0.072 119.817 119.950 -0.341 0.000 2.147 89 F HA -0.187 4.339 4.527 -0.001 0.000 0.301 89 F C 2.301 177.930 175.800 -0.286 0.000 1.084 89 F CA 1.707 59.464 58.000 -0.404 0.000 1.268 89 F CB -0.998 37.483 39.000 -0.865 0.000 1.009 89 F HN 0.303 nan 8.300 nan 0.000 0.486 90 E N 0.616 120.745 120.200 -0.118 0.000 2.005 90 E HA -0.226 4.123 4.350 -0.001 0.000 0.198 90 E C 1.837 178.445 176.600 0.013 0.000 1.010 90 E CA 1.971 58.377 56.400 0.010 0.000 0.825 90 E CB -0.545 29.153 29.700 -0.003 0.000 0.769 90 E HN 0.288 nan 8.360 nan 0.000 0.456 91 D N -0.850 119.529 120.400 -0.035 0.000 2.228 91 D HA -0.188 4.452 4.640 -0.001 0.000 0.203 91 D C 1.849 178.134 176.300 -0.025 0.000 0.988 91 D CA 1.069 55.047 54.000 -0.037 0.000 0.864 91 D CB -0.030 40.718 40.800 -0.087 0.000 0.928 91 D HN 0.221 nan 8.370 nan 0.000 0.469 92 M N -0.503 119.088 119.600 -0.014 0.000 2.117 92 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 92 M C 2.037 178.364 176.300 0.044 0.000 1.065 92 M CA 1.146 56.453 55.300 0.011 0.000 1.114 92 M CB -0.179 32.458 32.600 0.061 0.000 1.361 92 M HN 0.115 nan 8.290 nan 0.000 0.408 93 I N -0.267 120.346 120.570 0.071 0.000 2.252 93 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 93 I C 2.463 178.616 176.117 0.059 0.000 1.102 93 I CA 1.003 62.351 61.300 0.081 0.000 1.385 93 I CB -0.362 37.707 38.000 0.115 0.000 1.064 93 I HN 0.258 nan 8.210 nan 0.000 0.414 94 E N 0.730 120.961 120.200 0.050 0.000 2.058 94 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 94 E C 2.247 178.870 176.600 0.039 0.000 0.997 94 E CA 1.357 57.785 56.400 0.046 0.000 0.801 94 E CB -0.263 29.465 29.700 0.045 0.000 0.746 94 E HN 0.502 nan 8.360 nan 0.000 0.450 95 L N -0.220 121.017 121.223 0.023 0.000 2.478 95 L HA 0.041 4.380 4.340 -0.001 0.000 0.223 95 L C 1.043 177.927 176.870 0.024 0.000 1.140 95 L CA 0.397 55.247 54.840 0.016 0.000 0.842 95 L CB -0.351 41.699 42.059 -0.017 0.000 0.953 95 L HN 0.181 nan 8.230 nan 0.000 0.452 96 G N 0.857 109.676 108.800 0.032 0.000 2.367 96 G HA2 0.008 3.967 3.960 -0.001 0.000 0.295 96 G HA3 0.008 3.967 3.960 -0.001 0.000 0.295 96 G C 0.529 175.448 174.900 0.032 0.000 1.019 96 G CA 0.260 45.381 45.100 0.035 0.000 1.224 96 G HN 0.811 nan 8.290 nan 0.000 0.510 97 G N -1.533 107.290 108.800 0.039 0.000 2.663 97 G HA2 0.285 4.245 3.960 -0.001 0.000 0.686 97 G HA3 0.285 4.245 3.960 -0.001 0.000 0.686 97 G C -0.689 174.224 174.900 0.021 0.000 1.246 97 G CA -0.228 44.899 45.100 0.044 0.000 0.795 97 G HN 1.324 nan 8.290 nan 0.000 0.627 98 I N 0.206 120.790 120.570 0.023 0.000 2.569 98 I HA 0.517 4.686 4.170 -0.001 0.000 0.296 98 I C 1.027 177.155 176.117 0.018 0.000 1.028 98 I CA -0.572 60.709 61.300 -0.031 0.000 1.082 98 I CB 1.769 39.700 38.000 -0.116 0.000 1.264 98 I HN 0.848 nan 8.210 nan 0.000 0.429 99 c N 5.523 124.130 118.600 0.011 0.000 2.727 99 c HA 0.223 4.792 4.570 -0.001 0.000 0.401 99 c C -2.047 172.040 174.090 -0.005 0.000 1.294 99 c CA -0.306 56.068 56.329 0.074 0.000 2.134 99 c CB -0.352 42.269 42.510 0.185 0.000 2.724 99 c HN 0.488 nan 8.230 nan 0.000 0.677 100 P HA 0.109 nan 4.420 nan 0.000 0.275 100 P C 0.266 177.520 177.300 -0.077 0.000 1.227 100 P CA 0.327 63.356 63.100 -0.118 0.000 0.781 100 P CB 0.480 32.118 31.700 -0.103 0.000 0.906 101 D N 2.993 123.309 120.400 -0.141 0.000 2.200 101 D HA -0.214 4.425 4.640 -0.001 0.000 0.192 101 D C 2.049 178.330 176.300 -0.032 0.000 1.008 101 D CA 2.448 56.381 54.000 -0.112 0.000 0.872 101 D CB -0.517 40.198 40.800 -0.143 0.000 0.923 101 D HN 0.520 nan 8.370 nan 0.000 0.447 102 G N -0.430 108.348 108.800 -0.038 0.000 2.394 102 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.215 102 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.215 102 G C 1.250 176.161 174.900 0.018 0.000 1.165 102 G CA 0.834 45.929 45.100 -0.009 0.000 0.784 102 G HN 0.249 nan 8.290 nan 0.000 0.535 103 D N -1.362 119.057 120.400 0.033 0.000 2.347 103 D HA 0.023 4.662 4.640 -0.001 0.000 0.213 103 D C -0.179 176.159 176.300 0.064 0.000 0.985 103 D CA 0.381 54.404 54.000 0.038 0.000 0.879 103 D CB 0.293 41.120 40.800 0.046 0.000 0.919 103 D HN 0.468 nan 8.370 nan 0.000 0.526 104 Y N 1.144 121.425 120.300 -0.033 0.000 2.497 104 Y HA 0.184 4.734 4.550 -0.001 0.000 0.333 104 Y C -2.435 173.449 175.900 -0.026 0.000 1.046 104 Y CA -2.071 56.011 58.100 -0.030 0.000 1.160 104 Y CB 1.350 39.785 38.460 -0.042 0.000 1.123 104 Y HN -0.192 nan 8.280 nan 0.000 0.638 105 P HA -0.158 nan 4.420 nan 0.000 0.267 105 P C -0.768 176.660 177.300 0.213 0.000 1.201 105 P CA 0.404 63.593 63.100 0.149 0.000 0.775 105 P CB 1.068 32.818 31.700 0.084 0.000 0.854 106 Y N 2.962 123.277 120.300 0.024 0.000 2.346 106 Y HA 0.266 4.816 4.550 -0.001 0.000 0.330 106 Y C 0.926 176.853 175.900 0.045 0.000 1.178 106 Y CA -0.273 57.839 58.100 0.020 0.000 1.331 106 Y CB 0.685 39.161 38.460 0.027 0.000 1.253 106 Y HN 0.205 nan 8.280 nan 0.000 0.529 107 V N 2.679 122.329 119.914 -0.441 0.000 3.172 107 V HA 0.264 4.383 4.120 -0.001 0.000 0.343 107 V C 0.574 176.312 176.094 -0.592 0.000 1.429 107 V CA 0.283 62.344 62.300 -0.398 0.000 1.149 107 V CB -1.108 30.625 31.823 -0.151 0.000 1.106 107 V HN 1.212 nan 8.190 nan 0.000 0.526 108 S N 2.436 117.344 115.700 -1.320 0.000 4.046 108 S HA -0.437 4.032 4.470 -0.001 0.000 0.572 108 S C 1.105 175.554 174.600 -0.250 0.000 2.022 108 S CA 2.156 59.892 58.200 -0.774 0.000 4.201 108 S CB -2.008 60.942 63.200 -0.416 0.000 0.438 108 S HN 1.521 nan 8.310 nan 0.000 0.618 109 D N 2.793 123.113 120.400 -0.134 0.000 2.363 109 D HA 0.404 5.043 4.640 -0.001 0.000 0.226 109 D C 0.777 177.049 176.300 -0.047 0.000 1.020 109 D CA 0.730 54.699 54.000 -0.052 0.000 0.892 109 D CB -1.015 39.766 40.800 -0.032 0.000 0.900 109 D HN 1.111 nan 8.370 nan 0.000 0.531 110 A N 2.384 125.158 122.820 -0.078 0.000 2.484 110 A HA 0.321 4.641 4.320 -0.001 0.000 0.268 110 A C -1.773 175.796 177.584 -0.025 0.000 1.114 110 A CA -1.076 50.929 52.037 -0.052 0.000 0.780 110 A CB -0.341 18.617 19.000 -0.069 0.000 1.061 110 A HN 0.143 nan 8.150 nan 0.000 0.505 111 P HA -0.088 nan 4.420 nan 0.000 0.267 111 P C -0.554 176.756 177.300 0.017 0.000 1.175 111 P CA 0.268 63.376 63.100 0.014 0.000 0.763 111 P CB 0.404 32.112 31.700 0.013 0.000 0.795 112 N N 1.808 120.531 118.700 0.039 0.000 2.999 112 N HA 0.103 4.842 4.740 -0.001 0.000 0.244 112 N C -0.664 174.891 175.510 0.075 0.000 1.106 112 N CA -0.386 52.693 53.050 0.048 0.000 1.018 112 N CB 0.929 39.450 38.487 0.057 0.000 1.600 112 N HN 0.204 nan 8.380 nan 0.000 0.621 113 L N 1.107 122.368 121.223 0.064 0.000 2.476 113 L HA 0.247 4.587 4.340 -0.001 0.000 0.264 113 L C 1.164 178.109 176.870 0.124 0.000 1.224 113 L CA -0.435 54.456 54.840 0.084 0.000 0.821 113 L CB 0.437 42.531 42.059 0.058 0.000 1.101 113 L HN 0.568 nan 8.230 nan 0.000 0.488 114 c N 2.778 121.466 118.600 0.146 0.000 2.325 114 c HA 0.313 4.882 4.570 -0.001 0.000 0.347 114 c C 0.155 174.340 174.090 0.158 0.000 1.263 114 c CA -0.574 55.863 56.329 0.180 0.000 1.806 114 c CB -0.380 42.210 42.510 0.132 0.000 2.405 114 c HN 0.767 nan 8.230 nan 0.000 0.537 115 N N 5.247 124.058 118.700 0.184 0.000 2.623 115 N HA 0.229 4.968 4.740 -0.001 0.000 0.256 115 N C 0.817 176.417 175.510 0.150 0.000 1.045 115 N CA -0.501 52.599 53.050 0.083 0.000 0.863 115 N CB 0.876 39.326 38.487 -0.062 0.000 1.182 115 N HN 0.856 nan 8.380 nan 0.000 0.523 116 I N -1.108 119.543 120.570 0.135 0.000 2.756 116 I HA 0.001 4.170 4.170 -0.001 0.000 0.262 116 I C 0.248 176.422 176.117 0.095 0.000 1.225 116 I CA 0.993 62.371 61.300 0.131 0.000 1.472 116 I CB 0.155 38.206 38.000 0.084 0.000 1.094 116 I HN 0.044 nan 8.210 nan 0.000 0.454 117 D N 1.585 122.017 120.400 0.054 0.000 2.349 117 D HA 0.012 4.652 4.640 -0.001 0.000 0.224 117 D C 1.806 178.108 176.300 0.002 0.000 1.029 117 D CA 0.297 54.312 54.000 0.025 0.000 0.879 117 D CB -0.164 40.642 40.800 0.010 0.000 0.906 117 D HN 0.392 nan 8.370 nan 0.000 0.528 118 R N 0.019 120.504 120.500 -0.025 0.000 2.397 118 R HA -0.047 4.292 4.340 -0.001 0.000 0.213 118 R C 0.615 176.909 176.300 -0.010 0.000 1.102 118 R CA 0.313 56.363 56.100 -0.085 0.000 1.040 118 R CB -0.572 29.554 30.300 -0.290 0.000 0.844 118 R HN 0.321 nan 8.270 nan 0.000 0.478 119 c N -4.979 113.641 118.600 0.034 0.000 3.284 119 c HA 0.477 5.046 4.570 -0.001 0.000 0.348 119 c C 1.036 175.151 174.090 0.043 0.000 1.448 119 c CA -0.611 55.746 56.329 0.048 0.000 1.223 119 c CB 1.813 44.373 42.510 0.084 0.000 1.588 119 c HN 0.199 nan 8.230 nan 0.000 0.451 120 T N -1.971 112.610 114.554 0.044 0.000 2.969 120 T HA 0.308 4.658 4.350 -0.001 0.000 0.258 120 T C -0.038 174.675 174.700 0.022 0.000 0.962 120 T CA 0.278 62.395 62.100 0.029 0.000 0.903 120 T CB 0.037 68.917 68.868 0.021 0.000 1.177 120 T HN 0.757 nan 8.240 nan 0.000 0.511 121 E N 2.416 122.645 120.200 0.049 0.000 2.121 121 E HA 0.336 4.686 4.350 -0.001 0.000 0.255 121 E C -0.871 175.756 176.600 0.044 0.000 0.906 121 E CA -0.140 56.267 56.400 0.011 0.000 0.745 121 E CB 1.021 30.775 29.700 0.091 0.000 1.155 121 E HN 0.443 nan 8.360 nan 0.000 0.424 122 K N 2.681 123.053 120.400 -0.047 0.000 2.227 122 K HA 0.284 4.604 4.320 -0.001 0.000 0.280 122 K C -0.547 175.986 176.600 -0.111 0.000 1.041 122 K CA -0.429 55.871 56.287 0.022 0.000 0.905 122 K CB 0.999 33.508 32.500 0.015 0.000 1.068 122 K HN 0.306 nan 8.250 nan 0.000 0.470 123 Y N 0.735 121.002 120.300 -0.054 0.000 2.328 123 Y HA 0.386 4.936 4.550 -0.001 0.000 0.337 123 Y C 0.977 176.878 175.900 0.002 0.000 1.008 123 Y CA -0.536 57.525 58.100 -0.065 0.000 1.129 123 Y CB 1.761 40.000 38.460 -0.368 0.000 1.185 123 Y HN 0.730 nan 8.280 nan 0.000 0.476 124 G N 2.777 111.702 108.800 0.208 0.000 3.209 124 G HA2 0.761 4.720 3.960 -0.001 0.000 0.236 124 G HA3 0.761 4.720 3.960 -0.001 0.000 0.236 124 G C -1.288 173.755 174.900 0.239 0.000 1.329 124 G CA -1.011 44.195 45.100 0.176 0.000 1.015 124 G HN 0.690 nan 8.290 nan 0.000 0.571 125 I N -2.635 118.032 120.570 0.161 0.000 2.619 125 I HA 0.559 4.728 4.170 -0.001 0.000 0.292 125 I C 0.668 176.842 176.117 0.094 0.000 1.100 125 I CA -0.933 60.449 61.300 0.136 0.000 1.043 125 I CB 2.848 40.926 38.000 0.130 0.000 1.239 125 I HN 0.614 nan 8.210 nan 0.000 0.420 126 K N 3.328 123.766 120.400 0.062 0.000 2.057 126 K HA -0.030 4.289 4.320 -0.001 0.000 0.206 126 K C 0.509 177.148 176.600 0.065 0.000 1.050 126 K CA 1.587 57.904 56.287 0.050 0.000 0.935 126 K CB 0.149 32.665 32.500 0.027 0.000 0.715 126 K HN 0.861 nan 8.250 nan 0.000 0.439 127 N N -2.516 116.226 118.700 0.070 0.000 3.387 127 N HA 0.131 4.871 4.740 -0.001 0.000 0.294 127 N C -2.199 173.376 175.510 0.108 0.000 1.519 127 N CA -0.682 52.426 53.050 0.096 0.000 0.875 127 N CB 0.811 39.312 38.487 0.025 0.000 1.657 127 N HN 0.028 nan 8.380 nan 0.000 0.527 128 Y N 0.121 120.374 120.300 -0.077 0.000 2.442 128 Y HA 0.589 5.138 4.550 -0.001 0.000 0.330 128 Y C -1.747 174.146 175.900 -0.012 0.000 1.100 128 Y CA -1.112 56.887 58.100 -0.167 0.000 1.034 128 Y CB 0.453 38.658 38.460 -0.426 0.000 1.285 128 Y HN 0.625 nan 8.280 nan 0.000 0.440 129 L N 3.120 124.333 121.223 -0.018 0.000 2.387 129 L HA 0.802 5.141 4.340 -0.001 0.000 0.266 129 L C -0.479 176.459 176.870 0.113 0.000 1.059 129 L CA -0.591 54.247 54.840 -0.004 0.000 0.801 129 L CB 1.899 43.998 42.059 0.068 0.000 1.223 129 L HN 0.841 nan 8.230 nan 0.000 0.456 130 S N 2.204 117.907 115.700 0.005 0.000 2.449 130 S HA 0.423 4.893 4.470 -0.001 0.000 0.310 130 S C -0.845 173.606 174.600 -0.248 0.000 1.096 130 S CA -0.586 57.481 58.200 -0.222 0.000 1.095 130 S CB 1.471 64.491 63.200 -0.301 0.000 1.007 130 S HN 0.586 nan 8.310 nan 0.000 0.474 131 V N 6.972 126.678 119.914 -0.347 0.000 2.509 131 V HA 0.574 4.694 4.120 -0.001 0.000 0.284 131 V C -2.406 173.434 176.094 -0.424 0.000 1.047 131 V CA -2.168 59.847 62.300 -0.474 0.000 0.952 131 V CB 1.078 32.672 31.823 -0.383 0.000 0.988 131 V HN 0.792 nan 8.190 nan 0.000 0.469 132 P HA 0.041 nan 4.420 nan 0.000 0.264 132 P C 0.537 177.728 177.300 -0.181 0.000 1.183 132 P CA 0.234 63.182 63.100 -0.252 0.000 0.763 132 P CB 0.343 31.917 31.700 -0.209 0.000 0.807 133 D N 1.778 122.109 120.400 -0.116 0.000 2.362 133 D HA -0.187 4.453 4.640 -0.001 0.000 0.215 133 D C 0.148 176.422 176.300 -0.044 0.000 0.978 133 D CA 1.131 55.086 54.000 -0.076 0.000 0.921 133 D CB -0.255 40.519 40.800 -0.043 0.000 0.895 133 D HN 0.512 nan 8.370 nan 0.000 0.494 134 N N -1.013 117.665 118.700 -0.038 0.000 2.966 134 N HA 0.216 4.955 4.740 -0.001 0.000 0.314 134 N C -0.218 175.293 175.510 0.001 0.000 1.397 134 N CA -0.867 52.188 53.050 0.008 0.000 0.776 134 N CB 1.059 39.562 38.487 0.027 0.000 1.576 134 N HN -0.135 nan 8.380 nan 0.000 0.592 135 K N -1.776 118.662 120.400 0.063 0.000 3.209 135 K HA -0.182 4.137 4.320 -0.001 0.000 0.289 135 K C -0.155 176.479 176.600 0.057 0.000 1.191 135 K CA 0.410 56.760 56.287 0.106 0.000 0.851 135 K CB -0.953 31.622 32.500 0.126 0.000 1.242 135 K HN 0.511 nan 8.250 nan 0.000 0.480 136 L N 1.128 122.383 121.223 0.055 0.000 1.961 136 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 136 L C 2.004 178.947 176.870 0.122 0.000 1.075 136 L CA 2.065 56.946 54.840 0.068 0.000 0.749 136 L CB -0.584 41.544 42.059 0.115 0.000 0.890 136 L HN 0.224 nan 8.230 nan 0.000 0.433 137 K N -0.592 119.863 120.400 0.091 0.000 2.107 137 K HA -0.299 4.021 4.320 -0.001 0.000 0.211 137 K C 1.991 178.528 176.600 -0.105 0.000 1.049 137 K CA 1.967 58.169 56.287 -0.142 0.000 0.927 137 K CB -0.286 31.820 32.500 -0.657 0.000 0.714 137 K HN 0.446 nan 8.250 nan 0.000 0.452 138 E N 0.533 120.769 120.200 0.061 0.000 2.058 138 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 138 E C 2.025 178.751 176.600 0.209 0.000 0.997 138 E CA 1.255 57.760 56.400 0.174 0.000 0.801 138 E CB -0.060 29.902 29.700 0.436 0.000 0.746 138 E HN 0.346 nan 8.360 nan 0.000 0.450 139 A N 1.193 124.161 122.820 0.247 0.000 1.877 139 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 139 A C 2.151 179.857 177.584 0.204 0.000 1.186 139 A CA 1.323 53.525 52.037 0.274 0.000 0.620 139 A CB -0.793 18.284 19.000 0.128 0.000 0.822 139 A HN 0.382 nan 8.150 nan 0.000 0.443 140 L N -0.307 121.035 121.223 0.199 0.000 2.043 140 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 140 L C 2.398 179.468 176.870 0.332 0.000 1.075 140 L CA 2.081 57.112 54.840 0.317 0.000 0.752 140 L CB -0.788 41.528 42.059 0.428 0.000 0.891 140 L HN 0.319 nan 8.230 nan 0.000 0.432 141 R N -1.252 119.214 120.500 -0.057 0.000 2.092 141 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 141 R C 2.025 177.848 176.300 -0.796 0.000 1.119 141 R CA 1.709 57.398 56.100 -0.685 0.000 0.970 141 R CB -0.348 29.058 30.300 -1.489 0.000 0.864 141 R HN 0.486 nan 8.270 nan 0.000 0.440 142 F N -1.546 118.392 119.950 -0.021 0.000 2.637 142 F HA 0.105 4.631 4.527 -0.001 0.000 0.284 142 F C 1.790 177.579 175.800 -0.018 0.000 1.105 142 F CA -0.274 57.736 58.000 0.017 0.000 1.356 142 F CB 0.097 39.106 39.000 0.014 0.000 1.096 142 F HN -0.179 nan 8.300 nan 0.000 0.616 143 L N -0.288 121.005 121.223 0.118 0.000 2.249 143 L HA 0.404 4.744 4.340 -0.001 0.000 0.207 143 L C 1.145 177.932 176.870 -0.138 0.000 1.090 143 L CA 1.365 56.130 54.840 -0.124 0.000 0.802 143 L CB -1.552 40.487 42.059 -0.033 0.000 0.947 143 L HN 0.272 nan 8.230 nan 0.000 0.453 144 G N -0.955 107.844 108.800 -0.002 0.000 2.384 144 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.668 144 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.668 144 G C -2.935 171.846 174.900 -0.198 0.000 1.280 144 G CA -1.064 43.787 45.100 -0.415 0.000 0.992 144 G HN -0.080 nan 8.290 nan 0.000 0.512 145 P HA 0.433 nan 4.420 nan 0.000 0.267 145 P C -0.163 177.160 177.300 0.038 0.000 1.201 145 P CA 0.172 63.262 63.100 -0.017 0.000 0.775 145 P CB 0.351 32.029 31.700 -0.036 0.000 0.854 146 I N 0.442 121.074 120.570 0.102 0.000 2.465 146 I HA 0.214 4.384 4.170 -0.001 0.000 0.291 146 I C 0.165 176.361 176.117 0.131 0.000 1.014 146 I CA -0.588 60.781 61.300 0.115 0.000 1.093 146 I CB 1.890 39.948 38.000 0.097 0.000 1.267 146 I HN 0.106 nan 8.210 nan 0.000 0.431 147 S N 6.563 122.383 115.700 0.200 0.000 2.505 147 S HA 0.563 5.032 4.470 -0.001 0.000 0.276 147 S C -0.143 174.566 174.600 0.183 0.000 1.274 147 S CA -0.306 58.003 58.200 0.181 0.000 1.053 147 S CB 0.038 63.396 63.200 0.264 0.000 0.919 147 S HN 0.506 nan 8.310 nan 0.000 0.490 148 I N 0.293 120.912 120.570 0.083 0.000 3.343 148 I HA 0.816 4.985 4.170 -0.001 0.000 0.315 148 I C -0.484 175.643 176.117 0.017 0.000 1.153 148 I CA -1.112 60.230 61.300 0.069 0.000 0.952 148 I CB 2.176 40.182 38.000 0.011 0.000 1.287 148 I HN 0.513 nan 8.210 nan 0.000 0.472 149 S N 1.130 116.845 115.700 0.024 0.000 2.607 149 S HA 0.949 5.418 4.470 -0.001 0.000 0.303 149 S C -0.483 174.115 174.600 -0.003 0.000 1.086 149 S CA -0.469 57.733 58.200 0.002 0.000 0.995 149 S CB 1.869 65.097 63.200 0.046 0.000 1.084 149 S HN 1.378 nan 8.310 nan 0.000 0.507 150 V N -3.019 116.893 119.914 -0.003 0.000 3.167 150 V HA 0.894 5.013 4.120 -0.001 0.000 0.293 150 V C -0.571 175.531 176.094 0.014 0.000 1.379 150 V CA -1.143 61.166 62.300 0.015 0.000 1.019 150 V CB 1.088 32.922 31.823 0.017 0.000 1.115 150 V HN 1.462 nan 8.190 nan 0.000 0.442 151 A N 2.083 124.927 122.820 0.040 0.000 2.343 151 A HA 0.713 5.033 4.320 -0.001 0.000 0.305 151 A C -0.196 177.397 177.584 0.014 0.000 1.308 151 A CA -0.398 51.662 52.037 0.038 0.000 0.949 151 A CB 0.187 19.231 19.000 0.072 0.000 1.148 151 A HN 1.348 nan 8.150 nan 0.000 0.545 152 V N 4.142 123.996 119.914 -0.100 0.000 2.385 152 V HA 0.306 4.426 4.120 -0.001 0.000 0.269 152 V C 0.914 177.013 176.094 0.008 0.000 1.043 152 V CA 0.125 62.290 62.300 -0.225 0.000 0.906 152 V CB 0.969 32.445 31.823 -0.579 0.000 0.995 152 V HN 1.039 nan 8.190 nan 0.000 0.467 153 S N 2.670 118.490 115.700 0.200 0.000 2.652 153 S HA 0.205 4.674 4.470 -0.001 0.000 0.270 153 S C 0.940 175.712 174.600 0.286 0.000 1.243 153 S CA -0.431 57.919 58.200 0.249 0.000 0.999 153 S CB 1.284 64.688 63.200 0.340 0.000 0.973 153 S HN 0.680 nan 8.310 nan 0.000 0.544 154 D N 1.035 121.588 120.400 0.255 0.000 2.123 154 D HA -0.175 4.465 4.640 -0.001 0.000 0.196 154 D C 1.498 178.087 176.300 0.481 0.000 0.992 154 D CA 1.831 55.999 54.000 0.279 0.000 0.833 154 D CB -0.372 40.584 40.800 0.260 0.000 0.954 154 D HN 0.800 nan 8.370 nan 0.000 0.455 155 D N -0.601 120.142 120.400 0.571 0.000 2.312 155 D HA -0.182 4.457 4.640 -0.001 0.000 0.211 155 D C 2.197 178.962 176.300 0.776 0.000 0.964 155 D CA 0.091 54.547 54.000 0.759 0.000 0.877 155 D CB -1.156 39.930 40.800 0.478 0.000 0.924 155 D HN 0.368 nan 8.370 nan 0.000 0.515 156 F N 1.848 122.063 119.950 0.442 0.000 2.202 156 F HA -0.111 4.416 4.527 -0.001 0.000 0.301 156 F C 2.462 178.490 175.800 0.381 0.000 1.082 156 F CA 1.476 59.536 58.000 0.099 0.000 1.313 156 F CB 0.139 39.081 39.000 -0.096 0.000 1.024 156 F HN 0.043 nan 8.300 nan 0.000 0.495 157 A N -0.156 123.097 122.820 0.723 0.000 1.969 157 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 157 A C 1.839 179.749 177.584 0.543 0.000 1.169 157 A CA 1.291 53.712 52.037 0.640 0.000 0.635 157 A CB -1.348 17.666 19.000 0.023 0.000 0.810 157 A HN 0.457 nan 8.150 nan 0.000 0.445 158 F N -1.655 118.558 119.950 0.439 0.000 2.407 158 F HA 0.020 4.547 4.527 -0.001 0.000 0.299 158 F C 1.018 176.955 175.800 0.227 0.000 1.097 158 F CA 0.190 58.365 58.000 0.292 0.000 1.422 158 F CB -0.731 38.388 39.000 0.199 0.000 1.067 158 F HN 0.330 nan 8.300 nan 0.000 0.539 159 Y N 2.923 123.399 120.300 0.294 0.000 2.910 159 Y HA -0.187 4.362 4.550 -0.001 0.000 0.358 159 Y C 1.019 176.787 175.900 -0.219 0.000 1.293 159 Y CA -0.049 58.055 58.100 0.008 0.000 1.630 159 Y CB 0.173 38.496 38.460 -0.228 0.000 1.178 159 Y HN 0.069 nan 8.280 nan 0.000 0.550 160 K N 4.253 124.258 120.400 -0.658 0.000 2.370 160 K HA 0.128 4.447 4.320 -0.001 0.000 0.194 160 K C -0.294 175.864 176.600 -0.737 0.000 1.070 160 K CA 0.739 56.703 56.287 -0.539 0.000 0.998 160 K CB 0.512 32.864 32.500 -0.247 0.000 0.911 160 K HN 0.859 nan 8.250 nan 0.000 0.533 161 E N -1.623 117.884 120.200 -1.156 0.000 2.395 161 E HA 0.343 4.692 4.350 -0.001 0.000 0.273 161 E C -0.283 175.960 176.600 -0.594 0.000 1.206 161 E CA -0.599 55.355 56.400 -0.745 0.000 0.899 161 E CB 0.238 29.741 29.700 -0.327 0.000 1.405 161 E HN 0.044 nan 8.360 nan 0.000 0.418 162 G N 0.258 108.927 108.800 -0.218 0.000 2.499 162 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.232 162 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.232 162 G C -0.528 174.395 174.900 0.039 0.000 1.251 162 G CA -0.246 44.800 45.100 -0.090 0.000 0.917 162 G HN 0.792 nan 8.290 nan 0.000 0.580 163 I N 0.798 121.407 120.570 0.065 0.000 2.621 163 I HA 0.322 4.491 4.170 -0.001 0.000 0.276 163 I C 0.371 176.593 176.117 0.175 0.000 1.118 163 I CA -0.458 60.901 61.300 0.099 0.000 1.159 163 I CB 0.728 38.764 38.000 0.060 0.000 1.357 163 I HN 0.509 nan 8.210 nan 0.000 0.513 164 F N 6.206 126.254 119.950 0.162 0.000 2.635 164 F HA -0.085 4.442 4.527 -0.000 0.000 0.379 164 F C 0.606 176.435 175.800 0.048 0.000 1.094 164 F CA 0.732 58.797 58.000 0.108 0.000 1.300 164 F CB 0.489 39.485 39.000 -0.007 0.000 1.035 164 F HN 0.622 nan 8.300 nan 0.000 0.581 165 D N 2.658 122.608 120.400 -0.750 0.000 2.848 165 D HA 0.212 4.851 4.640 -0.001 0.000 0.303 165 D C 0.469 176.379 176.300 -0.650 0.000 1.665 165 D CA 0.023 53.722 54.000 -0.502 0.000 0.807 165 D CB -0.644 40.040 40.800 -0.194 0.000 1.288 165 D HN 0.663 nan 8.370 nan 0.000 0.441 166 G N 0.122 108.149 108.800 -1.289 0.000 2.481 166 G HA2 0.185 4.145 3.960 -0.001 0.000 0.251 166 G HA3 0.185 4.145 3.960 -0.001 0.000 0.251 166 G C -0.184 174.581 174.900 -0.225 0.000 1.492 166 G CA -0.579 44.145 45.100 -0.627 0.000 1.060 166 G HN 0.297 nan 8.290 nan 0.000 0.553 167 E N -1.762 118.461 120.200 0.039 0.000 2.366 167 E HA 0.324 4.674 4.350 -0.001 0.000 0.266 167 E C -0.368 176.417 176.600 0.309 0.000 1.051 167 E CA -0.669 55.820 56.400 0.149 0.000 0.884 167 E CB 0.595 30.381 29.700 0.144 0.000 1.006 167 E HN 0.347 nan 8.360 nan 0.000 0.417 168 c N 2.642 121.390 118.600 0.247 0.000 2.354 168 c HA 0.691 5.261 4.570 -0.001 0.000 0.381 168 c C 0.906 175.116 174.090 0.199 0.000 1.240 168 c CA -0.416 56.081 56.329 0.280 0.000 2.089 168 c CB 0.908 43.554 42.510 0.225 0.000 2.234 168 c HN 0.896 nan 8.230 nan 0.000 0.544 169 G N 0.311 109.208 108.800 0.162 0.000 2.543 169 G HA2 0.269 4.229 3.960 -0.001 0.000 0.290 169 G HA3 0.269 4.229 3.960 -0.001 0.000 0.290 169 G C 0.393 175.341 174.900 0.081 0.000 1.310 169 G CA -0.073 45.092 45.100 0.107 0.000 1.025 169 G HN 0.796 nan 8.290 nan 0.000 0.502 170 D N -0.064 120.372 120.400 0.059 0.000 2.095 170 D HA -0.048 4.591 4.640 -0.001 0.000 0.192 170 D C 0.703 177.029 176.300 0.043 0.000 0.990 170 D CA 1.459 55.487 54.000 0.047 0.000 0.836 170 D CB 0.150 40.971 40.800 0.034 0.000 0.979 170 D HN 0.479 nan 8.370 nan 0.000 0.447 171 Q N -0.792 119.030 119.800 0.036 0.000 2.683 171 Q HA 0.482 4.822 4.340 -0.001 0.000 0.302 171 Q C -0.681 175.339 176.000 0.033 0.000 1.042 171 Q CA -0.755 55.068 55.803 0.034 0.000 0.773 171 Q CB 0.950 29.703 28.738 0.025 0.000 1.508 171 Q HN -0.017 nan 8.270 nan 0.000 0.459 172 L N 2.929 124.172 121.223 0.034 0.000 2.700 172 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 172 L C 0.122 177.012 176.870 0.033 0.000 1.176 172 L CA 0.313 55.174 54.840 0.035 0.000 0.961 172 L CB -0.247 41.834 42.059 0.038 0.000 1.249 172 L HN 0.775 nan 8.230 nan 0.000 0.487 173 N N 2.684 121.406 118.700 0.036 0.000 2.451 173 N HA 0.099 4.838 4.740 -0.001 0.000 0.271 173 N C -0.489 175.085 175.510 0.106 0.000 1.410 173 N CA -0.458 52.618 53.050 0.043 0.000 0.884 173 N CB 0.420 38.914 38.487 0.013 0.000 1.332 173 N HN 0.674 nan 8.380 nan 0.000 0.498 174 H N -0.144 118.893 119.070 -0.056 0.000 3.020 174 H HA 0.608 5.163 4.556 -0.001 0.000 0.303 174 H C -1.968 173.313 175.328 -0.078 0.000 1.332 174 H CA -0.391 55.605 56.048 -0.087 0.000 1.282 174 H CB 1.308 30.950 29.762 -0.202 0.000 1.928 174 H HN 0.264 nan 8.280 nan 0.000 0.519 175 A N 2.909 125.406 122.820 -0.538 0.000 2.330 175 A HA 0.756 5.076 4.320 -0.001 0.000 0.313 175 A C -0.721 176.468 177.584 -0.658 0.000 1.124 175 A CA 0.108 51.903 52.037 -0.404 0.000 0.774 175 A CB 0.471 19.367 19.000 -0.173 0.000 1.198 175 A HN 1.079 nan 8.150 nan 0.000 0.465 176 V N 0.169 119.842 119.914 -0.402 0.000 3.105 176 V HA 0.895 5.015 4.120 -0.001 0.000 0.311 176 V C -0.482 175.529 176.094 -0.139 0.000 1.287 176 V CA -1.022 61.077 62.300 -0.335 0.000 1.066 176 V CB 1.848 33.502 31.823 -0.281 0.000 1.105 176 V HN 1.288 nan 8.190 nan 0.000 0.462 177 M N 1.060 120.622 119.600 -0.062 0.000 2.530 177 M HA 0.712 5.191 4.480 -0.001 0.000 0.307 177 M C -1.706 174.649 176.300 0.091 0.000 1.161 177 M CA -0.638 54.676 55.300 0.024 0.000 0.903 177 M CB 2.193 34.815 32.600 0.037 0.000 1.711 177 M HN 0.626 nan 8.290 nan 0.000 0.451 178 L N 3.338 124.629 121.223 0.114 0.000 2.305 178 L HA 0.399 4.738 4.340 -0.001 0.000 0.281 178 L C 0.783 177.794 176.870 0.234 0.000 1.085 178 L CA -0.575 54.373 54.840 0.181 0.000 0.813 178 L CB 1.745 43.899 42.059 0.159 0.000 1.157 178 L HN 0.883 nan 8.230 nan 0.000 0.436 179 V N -0.857 119.227 119.914 0.283 0.000 3.502 179 V HA 0.686 4.806 4.120 -0.001 0.000 0.288 179 V C 0.454 176.735 176.094 0.311 0.000 1.461 179 V CA 0.379 62.854 62.300 0.292 0.000 1.029 179 V CB 0.141 32.116 31.823 0.254 0.000 0.843 179 V HN 0.898 nan 8.190 nan 0.000 0.438 180 G N 0.775 109.751 108.800 0.293 0.000 2.341 180 G HA2 0.472 4.431 3.960 -0.001 0.000 0.293 180 G HA3 0.472 4.431 3.960 -0.001 0.000 0.293 180 G C -1.448 173.584 174.900 0.219 0.000 1.298 180 G CA -0.175 44.990 45.100 0.109 0.000 0.868 180 G HN 0.838 nan 8.290 nan 0.000 0.540 181 F N -1.643 118.351 119.950 0.073 0.000 2.664 181 F HA 0.989 5.515 4.527 -0.001 0.000 0.317 181 F C 0.386 176.082 175.800 -0.172 0.000 1.108 181 F CA -0.661 57.322 58.000 -0.029 0.000 0.957 181 F CB 1.566 40.446 39.000 -0.200 0.000 1.365 181 F HN 1.310 nan 8.300 nan 0.000 0.475 182 G N 0.465 108.998 108.800 -0.445 0.000 2.606 182 G HA2 0.595 4.555 3.960 -0.001 0.000 0.300 182 G HA3 0.595 4.555 3.960 -0.001 0.000 0.300 182 G C -2.281 171.925 174.900 -1.157 0.000 1.360 182 G CA -0.924 43.761 45.100 -0.691 0.000 0.783 182 G HN 0.882 nan 8.290 nan 0.000 0.484 183 M N 1.037 120.211 119.600 -0.709 0.000 2.221 183 M HA 0.409 4.888 4.480 -0.001 0.000 0.259 183 M C -1.743 174.433 176.300 -0.206 0.000 1.001 183 M CA -0.453 54.509 55.300 -0.564 0.000 1.009 183 M CB 1.422 33.561 32.600 -0.768 0.000 1.939 183 M HN 0.495 nan 8.290 nan 0.000 0.477 184 K N 2.535 122.968 120.400 0.054 0.000 2.172 184 K HA 0.325 4.644 4.320 -0.001 0.000 0.276 184 K C -0.551 176.029 176.600 -0.034 0.000 1.013 184 K CA -0.330 56.002 56.287 0.076 0.000 0.913 184 K CB 1.641 34.252 32.500 0.187 0.000 1.055 184 K HN 0.593 nan 8.250 nan 0.000 0.461 185 E N 4.510 124.666 120.200 -0.073 0.000 2.055 185 E HA 0.080 4.429 4.350 -0.001 0.000 0.274 185 E C 0.115 176.645 176.600 -0.117 0.000 0.949 185 E CA -0.658 55.669 56.400 -0.121 0.000 0.775 185 E CB 0.420 30.059 29.700 -0.102 0.000 1.097 185 E HN 0.434 nan 8.360 nan 0.000 0.404 186 I N 2.858 123.308 120.570 -0.200 0.000 3.468 186 I HA 0.284 4.454 4.170 -0.001 0.000 0.299 186 I C 0.802 176.836 176.117 -0.137 0.000 1.141 186 I CA -0.535 60.669 61.300 -0.160 0.000 0.950 186 I CB -0.007 37.869 38.000 -0.206 0.000 1.522 186 I HN 0.419 nan 8.210 nan 0.000 0.699 187 V N -0.596 119.267 119.914 -0.085 0.000 4.182 187 V HA 0.501 4.620 4.120 -0.001 0.000 0.169 187 V C 0.399 176.464 176.094 -0.049 0.000 1.250 187 V CA -0.109 62.157 62.300 -0.057 0.000 1.451 187 V CB -0.354 31.450 31.823 -0.031 0.000 1.621 187 V HN 0.984 nan 8.190 nan 0.000 0.423 188 N N 0.201 118.890 118.700 -0.018 0.000 3.321 188 N HA 0.311 5.050 4.740 -0.001 0.000 0.217 188 N C -2.697 172.822 175.510 0.014 0.000 1.405 188 N CA -0.533 52.518 53.050 0.003 0.000 0.799 188 N CB 1.614 40.102 38.487 0.001 0.000 1.619 188 N HN 0.229 nan 8.380 nan 0.000 0.648 189 P HA -0.011 nan 4.420 nan 0.000 0.229 189 P C 0.413 177.724 177.300 0.019 0.000 1.150 189 P CA 0.596 63.709 63.100 0.021 0.000 0.765 189 P CB 0.295 32.012 31.700 0.028 0.000 0.783 190 L N -0.125 121.111 121.223 0.023 0.000 2.825 190 L HA 0.245 4.584 4.340 -0.001 0.000 0.236 190 L C 0.529 177.408 176.870 0.015 0.000 1.301 190 L CA 0.454 55.305 54.840 0.019 0.000 0.977 190 L CB -1.103 40.972 42.059 0.026 0.000 1.300 190 L HN 0.076 nan 8.230 nan 0.000 0.486 191 T N -2.680 111.880 114.554 0.010 0.000 9.639 191 T HA -0.297 4.052 4.350 -0.001 0.000 0.362 191 T C 1.239 175.941 174.700 0.004 0.000 1.812 191 T CA 1.854 63.958 62.100 0.006 0.000 2.782 191 T CB -1.251 67.620 68.868 0.006 0.000 2.606 191 T HN 0.454 nan 8.240 nan 0.000 1.105 192 K N 1.570 121.973 120.400 0.004 0.000 3.860 192 K HA 0.609 4.928 4.320 -0.001 0.000 0.165 192 K C 1.163 177.761 176.600 -0.004 0.000 1.146 192 K CA 0.417 56.704 56.287 0.001 0.000 1.673 192 K CB 0.086 32.588 32.500 0.003 0.000 2.306 192 K HN 0.398 nan 8.250 nan 0.000 0.504 193 K N -0.562 119.833 120.400 -0.008 0.000 2.367 193 K HA 0.287 4.606 4.320 -0.001 0.000 0.314 193 K C 0.531 177.116 176.600 -0.026 0.000 0.977 193 K CA -0.158 56.120 56.287 -0.015 0.000 0.829 193 K CB -0.837 31.655 32.500 -0.012 0.000 3.516 193 K HN 0.442 nan 8.250 nan 0.000 1.221 194 G N 0.163 108.946 108.800 -0.029 0.000 2.716 194 G HA2 0.406 4.366 3.960 -0.001 0.000 0.251 194 G HA3 0.406 4.366 3.960 -0.001 0.000 0.251 194 G C -0.828 174.040 174.900 -0.054 0.000 1.224 194 G CA 0.359 45.433 45.100 -0.044 0.000 0.891 194 G HN 0.382 nan 8.290 nan 0.000 0.561 195 E N -1.492 118.657 120.200 -0.085 0.000 2.500 195 E HA 0.170 4.520 4.350 -0.001 0.000 0.288 195 E C -1.409 175.096 176.600 -0.158 0.000 1.147 195 E CA -0.657 55.686 56.400 -0.096 0.000 0.916 195 E CB 1.046 30.675 29.700 -0.119 0.000 1.181 195 E HN 0.394 nan 8.360 nan 0.000 0.433 196 K N 2.383 122.747 120.400 -0.059 0.000 2.307 196 K HA 0.387 4.707 4.320 -0.001 0.000 0.263 196 K C -1.161 175.512 176.600 0.123 0.000 0.973 196 K CA -0.473 55.779 56.287 -0.059 0.000 0.846 196 K CB 1.227 33.724 32.500 -0.006 0.000 1.100 196 K HN 0.397 nan 8.250 nan 0.000 0.438 197 H N 2.547 121.615 119.070 -0.004 0.000 2.581 197 H HA 0.182 4.737 4.556 -0.000 0.000 0.308 197 H C -0.855 174.502 175.328 0.049 0.000 1.040 197 H CA -0.821 55.291 56.048 0.106 0.000 1.231 197 H CB 0.657 30.491 29.762 0.120 0.000 1.396 197 H HN 0.420 nan 8.280 nan 0.000 0.467 198 Y N 2.766 123.157 120.300 0.152 0.000 2.335 198 Y HA 0.216 4.765 4.550 -0.002 0.000 0.323 198 Y C -0.156 175.790 175.900 0.076 0.000 1.224 198 Y CA -0.657 57.437 58.100 -0.011 0.000 1.241 198 Y CB 0.755 39.185 38.460 -0.050 0.000 1.235 198 Y HN 0.546 nan 8.280 nan 0.000 0.492 199 Y N -1.632 118.787 120.300 0.198 0.000 2.624 199 Y HA 0.611 5.160 4.550 -0.001 0.000 0.334 199 Y C -2.090 173.895 175.900 0.141 0.000 1.155 199 Y CA -2.473 55.726 58.100 0.165 0.000 1.046 199 Y CB 0.527 39.088 38.460 0.168 0.000 1.316 199 Y HN 0.516 nan 8.280 nan 0.000 0.457 200 Y N 1.418 122.019 120.300 0.502 0.000 2.403 200 Y HA 0.681 5.231 4.550 -0.000 0.000 0.323 200 Y C -0.179 175.975 175.900 0.424 0.000 1.226 200 Y CA -0.868 57.485 58.100 0.422 0.000 1.235 200 Y CB 1.605 40.239 38.460 0.291 0.000 1.248 200 Y HN 0.539 nan 8.280 nan 0.000 0.489 201 I N 4.168 125.058 120.570 0.534 0.000 2.382 201 I HA 0.236 4.406 4.170 -0.001 0.000 0.285 201 I C -0.977 175.328 176.117 0.314 0.000 1.007 201 I CA -0.384 61.120 61.300 0.340 0.000 1.142 201 I CB 0.629 38.765 38.000 0.228 0.000 1.289 201 I HN 0.290 nan 8.210 nan 0.000 0.453 202 I N 5.928 126.663 120.570 0.274 0.000 2.488 202 I HA 0.308 4.477 4.170 -0.001 0.000 0.299 202 I C 0.143 176.469 176.117 0.347 0.000 0.984 202 I CA -0.650 60.799 61.300 0.248 0.000 1.250 202 I CB 1.549 39.650 38.000 0.167 0.000 1.389 202 I HN 0.568 nan 8.210 nan 0.000 0.488 203 K N 5.048 125.587 120.400 0.232 0.000 2.389 203 K HA 0.261 4.580 4.320 -0.001 0.000 0.261 203 K C -0.385 176.117 176.600 -0.162 0.000 1.014 203 K CA -0.466 55.818 56.287 -0.005 0.000 0.920 203 K CB 0.887 33.451 32.500 0.107 0.000 1.149 203 K HN 0.523 nan 8.250 nan 0.000 0.444 204 N N 0.770 119.333 118.700 -0.228 0.000 2.418 204 N HA 0.188 4.928 4.740 -0.001 0.000 0.283 204 N C -0.519 174.740 175.510 -0.418 0.000 1.267 204 N CA -0.238 52.569 53.050 -0.405 0.000 0.975 204 N CB 1.113 39.219 38.487 -0.636 0.000 1.167 204 N HN 0.590 nan 8.380 nan 0.000 0.581 205 S N -0.400 114.957 115.700 -0.572 0.000 2.617 205 S HA 0.303 4.772 4.470 -0.001 0.000 0.237 205 S C -0.740 173.753 174.600 -0.178 0.000 1.142 205 S CA -0.697 57.277 58.200 -0.377 0.000 1.167 205 S CB -0.482 62.449 63.200 -0.449 0.000 1.068 205 S HN 0.511 nan 8.310 nan 0.000 0.470 206 W N 2.143 123.227 121.300 -0.360 0.000 2.145 206 W HA 0.626 5.286 4.660 -0.001 0.000 0.370 206 W C 1.008 177.436 176.519 -0.152 0.000 0.850 206 W CA -0.873 56.259 57.345 -0.355 0.000 2.615 206 W CB -0.361 28.717 29.460 -0.636 0.000 1.376 206 W HN 0.732 nan 8.180 nan 0.000 0.654 207 G N 1.080 109.926 108.800 0.076 0.000 2.880 207 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.617 207 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.617 207 G C 0.726 175.709 174.900 0.139 0.000 1.493 207 G CA 0.031 45.182 45.100 0.084 0.000 0.916 207 G HN 0.268 nan 8.290 nan 0.000 0.553 208 Q N -0.127 119.734 119.800 0.102 0.000 2.084 208 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 208 Q C 2.548 178.643 176.000 0.158 0.000 0.978 208 Q CA 2.170 58.041 55.803 0.113 0.000 0.844 208 Q CB -0.153 28.636 28.738 0.084 0.000 0.898 208 Q HN 0.749 nan 8.270 nan 0.000 0.426 209 Q N -0.798 119.094 119.800 0.153 0.000 2.631 209 Q HA -0.100 4.240 4.340 -0.001 0.000 0.220 209 Q C -0.603 175.550 176.000 0.255 0.000 0.978 209 Q CA 0.577 56.474 55.803 0.157 0.000 0.961 209 Q CB -0.759 28.050 28.738 0.120 0.000 0.988 209 Q HN 0.342 nan 8.270 nan 0.000 0.567 210 W N 0.190 121.547 121.300 0.095 0.000 2.666 210 W HA 0.563 5.223 4.660 -0.000 0.000 0.334 210 W C 0.733 177.356 176.519 0.173 0.000 1.051 210 W CA 0.295 57.731 57.345 0.152 0.000 1.224 210 W CB 1.148 30.748 29.460 0.233 0.000 1.405 210 W HN 0.346 nan 8.180 nan 0.000 0.513 211 G N 3.337 111.656 108.800 -0.802 0.000 2.581 211 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.289 211 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.289 211 G C -0.333 174.482 174.900 -0.141 0.000 1.303 211 G CA 0.019 44.754 45.100 -0.608 0.000 0.931 211 G HN 0.722 nan 8.290 nan 0.000 0.555 212 E N 0.827 121.045 120.200 0.030 0.000 1.985 212 E HA 0.317 4.666 4.350 -0.001 0.000 0.268 212 E C 1.128 177.840 176.600 0.186 0.000 1.219 212 E CA 0.309 56.758 56.400 0.082 0.000 0.942 212 E CB 0.193 29.955 29.700 0.103 0.000 1.045 212 E HN 0.664 nan 8.360 nan 0.000 0.413 213 R N 2.558 123.145 120.500 0.144 0.000 3.722 213 R HA -0.321 4.019 4.340 -0.001 0.000 0.284 213 R C 0.796 177.185 176.300 0.149 0.000 1.165 213 R CA 1.027 57.237 56.100 0.184 0.000 0.779 213 R CB -1.645 28.804 30.300 0.248 0.000 1.179 213 R HN 0.977 nan 8.270 nan 0.000 0.491 214 G N -3.013 105.871 108.800 0.139 0.000 2.232 214 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.226 214 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.226 214 G C 0.127 174.997 174.900 -0.051 0.000 0.996 214 G CA 0.101 45.249 45.100 0.081 0.000 0.626 214 G HN 0.259 nan 8.290 nan 0.000 0.509 215 F N 0.605 120.646 119.950 0.153 0.000 2.399 215 F HA 0.831 5.358 4.527 -0.001 0.000 0.328 215 F C 0.612 176.371 175.800 -0.068 0.000 1.084 215 F CA -0.835 57.215 58.000 0.082 0.000 1.053 215 F CB 1.610 40.635 39.000 0.041 0.000 1.209 215 F HN 0.118 nan 8.300 nan 0.000 0.502 216 I N 1.279 121.878 120.570 0.048 0.000 2.769 216 I HA 0.415 4.585 4.170 -0.001 0.000 0.298 216 I C -1.595 174.407 176.117 -0.192 0.000 1.128 216 I CA -0.765 60.268 61.300 -0.445 0.000 1.031 216 I CB 2.096 39.547 38.000 -0.914 0.000 1.235 216 I HN 0.616 nan 8.210 nan 0.000 0.423 217 N N 7.038 125.609 118.700 -0.215 0.000 2.408 217 N HA 0.518 5.258 4.740 -0.001 0.000 0.280 217 N C -1.226 174.314 175.510 0.051 0.000 1.002 217 N CA -0.557 52.449 53.050 -0.073 0.000 0.907 217 N CB 1.522 39.797 38.487 -0.353 0.000 1.161 217 N HN 0.289 nan 8.380 nan 0.000 0.488 218 I N 1.164 121.869 120.570 0.226 0.000 2.441 218 I HA 0.234 4.403 4.170 -0.001 0.000 0.295 218 I C 0.790 177.131 176.117 0.373 0.000 0.994 218 I CA -0.779 60.707 61.300 0.311 0.000 1.144 218 I CB 1.406 39.601 38.000 0.325 0.000 1.314 218 I HN 0.624 nan 8.210 nan 0.000 0.445 219 E N 3.231 123.607 120.200 0.292 0.000 2.438 219 E HA 0.199 4.548 4.350 -0.001 0.000 0.261 219 E C -0.435 176.342 176.600 0.295 0.000 1.103 219 E CA 0.531 57.084 56.400 0.255 0.000 0.959 219 E CB 0.786 30.562 29.700 0.127 0.000 0.958 219 E HN 0.738 nan 8.360 nan 0.000 0.447 220 T N 1.408 116.108 114.554 0.243 0.000 2.652 220 T HA 0.162 4.512 4.350 -0.001 0.000 0.303 220 T C -2.161 172.601 174.700 0.103 0.000 1.738 220 T CA -0.446 61.771 62.100 0.195 0.000 0.969 220 T CB 0.673 69.659 68.868 0.197 0.000 1.778 220 T HN 0.637 nan 8.240 nan 0.000 0.494 221 D N 0.262 120.655 120.400 -0.012 0.000 2.340 221 D HA 0.369 5.009 4.640 -0.001 0.000 0.243 221 D C 1.030 177.055 176.300 -0.460 0.000 0.988 221 D CA -0.601 53.285 54.000 -0.189 0.000 0.959 221 D CB 0.993 41.714 40.800 -0.132 0.000 1.226 221 D HN 0.788 nan 8.370 nan 0.000 0.509 222 E N 0.344 119.928 120.200 -1.027 0.000 2.164 222 E HA -0.338 4.012 4.350 -0.001 0.000 0.206 222 E C 1.444 177.839 176.600 -0.342 0.000 1.032 222 E CA 2.528 58.291 56.400 -1.061 0.000 0.832 222 E CB -0.082 29.079 29.700 -0.899 0.000 0.742 222 E HN 0.504 nan 8.360 nan 0.000 0.460 223 S N -0.835 114.725 115.700 -0.233 0.000 2.402 223 S HA 0.003 4.473 4.470 -0.001 0.000 0.229 223 S C 1.592 176.177 174.600 -0.024 0.000 1.021 223 S CA 0.700 58.865 58.200 -0.058 0.000 0.974 223 S CB -0.294 62.871 63.200 -0.059 0.000 0.800 223 S HN 0.687 nan 8.310 nan 0.000 0.484 224 G N 0.833 109.580 108.800 -0.088 0.000 2.291 224 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.271 224 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.271 224 G C 0.200 175.189 174.900 0.148 0.000 1.099 224 G CA 0.273 45.365 45.100 -0.013 0.000 0.919 224 G HN 0.419 nan 8.290 nan 0.000 0.496 225 L N -0.899 120.388 121.223 0.108 0.000 2.902 225 L HA 0.419 4.759 4.340 -0.001 0.000 0.254 225 L C 1.708 178.642 176.870 0.106 0.000 1.115 225 L CA 0.369 55.264 54.840 0.093 0.000 0.947 225 L CB -0.148 41.938 42.059 0.046 0.000 1.369 225 L HN 0.560 nan 8.230 nan 0.000 0.538 226 M N 1.884 121.558 119.600 0.124 0.000 2.557 226 M HA 0.131 4.610 4.480 -0.001 0.000 0.328 226 M C -0.329 176.089 176.300 0.197 0.000 1.423 226 M CA 0.072 55.448 55.300 0.128 0.000 1.418 226 M CB -0.148 32.514 32.600 0.104 0.000 1.381 226 M HN -0.002 nan 8.290 nan 0.000 0.467 227 R N 4.143 124.727 120.500 0.140 0.000 2.755 227 R HA 0.271 4.611 4.340 -0.001 0.000 0.268 227 R C -0.193 176.178 176.300 0.117 0.000 1.295 227 R CA -0.369 55.798 56.100 0.112 0.000 1.379 227 R CB 0.415 30.739 30.300 0.039 0.000 1.170 227 R HN 0.529 nan 8.270 nan 0.000 0.584 228 K N 0.179 120.678 120.400 0.165 0.000 2.455 228 K HA -0.100 4.220 4.320 -0.001 0.000 0.269 228 K C 0.594 177.307 176.600 0.187 0.000 0.972 228 K CA 0.353 56.747 56.287 0.178 0.000 0.938 228 K CB 0.442 33.077 32.500 0.224 0.000 0.931 228 K HN 0.689 nan 8.250 nan 0.000 0.507 229 c N 1.004 119.725 118.600 0.201 0.000 4.184 229 c HA -0.184 4.385 4.570 -0.001 0.000 0.295 229 c C 1.312 175.478 174.090 0.125 0.000 1.477 229 c CA 0.744 57.191 56.329 0.197 0.000 2.037 229 c CB -2.716 39.975 42.510 0.301 0.000 1.282 229 c HN 1.221 nan 8.230 nan 0.000 0.783 230 G N -1.234 107.623 108.800 0.094 0.000 2.184 230 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.264 230 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.264 230 G C 0.169 175.088 174.900 0.032 0.000 0.975 230 G CA 0.166 45.301 45.100 0.059 0.000 0.642 230 G HN 0.928 nan 8.290 nan 0.000 0.536 231 L N -0.100 121.140 121.223 0.029 0.000 3.155 231 L HA 0.060 4.399 4.340 -0.001 0.000 0.368 231 L C 1.995 178.824 176.870 -0.067 0.000 1.206 231 L CA 1.476 56.293 54.840 -0.037 0.000 0.807 231 L CB -0.102 41.889 42.059 -0.114 0.000 1.097 231 L HN 1.350 nan 8.230 nan 0.000 0.623 232 G N 2.317 111.074 108.800 -0.071 0.000 2.352 232 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.295 232 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.295 232 G C 0.927 175.797 174.900 -0.050 0.000 0.991 232 G CA 0.862 45.922 45.100 -0.065 0.000 0.796 232 G HN 0.811 nan 8.290 nan 0.000 0.511 233 T N -0.032 114.510 114.554 -0.018 0.000 2.653 233 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 233 T C 1.003 175.696 174.700 -0.013 0.000 1.035 233 T CA 1.706 63.802 62.100 -0.007 0.000 1.154 233 T CB -0.079 68.800 68.868 0.020 0.000 0.862 233 T HN 0.506 nan 8.240 nan 0.000 0.441 234 D N 1.156 121.574 120.400 0.031 0.000 2.349 234 D HA 0.575 5.215 4.640 -0.001 0.000 0.232 234 D C -0.807 175.527 176.300 0.057 0.000 1.071 234 D CA 0.001 54.061 54.000 0.101 0.000 0.832 234 D CB 1.561 42.519 40.800 0.263 0.000 1.086 234 D HN 0.265 nan 8.370 nan 0.000 0.504 235 A N 3.034 125.705 122.820 -0.249 0.000 2.408 235 A HA 0.697 5.016 4.320 -0.001 0.000 0.295 235 A C -1.416 175.896 177.584 -0.454 0.000 1.040 235 A CA -0.609 51.325 52.037 -0.171 0.000 0.707 235 A CB 0.847 19.749 19.000 -0.163 0.000 1.235 235 A HN 0.375 nan 8.150 nan 0.000 0.418 236 F N 1.162 121.198 119.950 0.145 0.000 2.613 236 F HA 0.756 5.282 4.527 -0.001 0.000 0.310 236 F C -0.473 175.416 175.800 0.149 0.000 1.085 236 F CA -0.950 57.171 58.000 0.201 0.000 0.945 236 F CB 2.344 41.587 39.000 0.405 0.000 1.298 236 F HN 0.477 nan 8.300 nan 0.000 0.455 237 I N 3.954 124.651 120.570 0.211 0.000 2.534 237 I HA 0.597 4.767 4.170 -0.001 0.000 0.286 237 I C -2.962 173.070 176.117 -0.143 0.000 1.094 237 I CA -2.723 58.601 61.300 0.039 0.000 1.055 237 I CB 2.238 40.258 38.000 0.034 0.000 1.225 237 I HN 0.188 nan 8.210 nan 0.000 0.435 238 P HA 0.261 nan 4.420 nan 0.000 0.274 238 P C -1.462 175.751 177.300 -0.144 0.000 1.237 238 P CA -0.346 62.495 63.100 -0.433 0.000 0.793 238 P CB 1.293 32.663 31.700 -0.551 0.000 0.977 239 L N 3.369 124.548 121.223 -0.073 0.000 2.362 239 L HA 0.381 4.721 4.340 -0.001 0.000 0.275 239 L C 1.264 178.130 176.870 -0.007 0.000 0.998 239 L CA -0.559 54.267 54.840 -0.023 0.000 0.820 239 L CB 1.473 43.544 42.059 0.020 0.000 1.270 239 L HN 0.459 nan 8.230 nan 0.000 0.415 240 I N -1.814 118.736 120.570 -0.034 0.000 4.025 240 I HA 0.385 4.554 4.170 -0.001 0.000 0.336 240 I C 0.414 176.492 176.117 -0.065 0.000 1.390 240 I CA -0.103 61.159 61.300 -0.063 0.000 1.099 240 I CB 0.571 38.445 38.000 -0.210 0.000 1.049 240 I HN 0.528 nan 8.210 nan 0.000 0.394 241 E N 0.000 120.192 120.200 -0.014 0.000 2.725 241 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 241 E CA 0.000 56.405 56.400 0.008 0.000 0.976 241 E CB 0.000 29.725 29.700 0.042 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440