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 1o18_1_7 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.386 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 0.000 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.709 59.072 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.151 118.212 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 0.000 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.141 54.102 54.000 -0.064 0.000 0.821 3 D CB -0.487 40.227 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.228 4.122 4.350 0.000 0.000 0.194 4 E C 1.354 178.001 176.600 0.079 0.000 0.994 4 E CA 2.197 58.638 56.400 0.067 0.000 0.801 4 E CB 0.035 29.763 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.973 112.615 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 0.000 0.000 0.262 5 T C 1.972 176.767 174.700 0.159 0.000 1.043 5 T CA 1.446 63.583 62.100 0.063 0.000 1.140 5 T CB -0.629 68.241 68.868 0.003 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.222 116.860 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 4.350 0.000 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.507 62.735 62.100 0.213 0.000 1.119 6 T CB -0.461 68.355 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.750 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 0.000 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.393 51.744 52.037 0.168 0.000 0.790 7 A CB 0.033 19.188 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.378 123.660 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 0.000 0.000 0.272 8 L C -0.659 176.217 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.024 0.000 0.807 8 L CB 1.702 43.705 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.279 121.185 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 0.000 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.911 33.410 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.423 123.776 119.300 0.089 0.000 2.316 10 C HA 0.653 5.113 4.460 0.000 0.000 0.324 10 C C -0.523 174.555 174.990 0.148 0.000 1.226 10 C CA -0.459 58.645 59.018 0.143 0.000 1.450 10 C CB 0.258 28.034 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.339 120.400 0.218 0.000 2.412 11 D HA 0.269 4.909 4.640 0.000 0.000 0.224 11 D C -0.293 176.058 176.300 0.084 0.000 1.093 11 D CA 0.096 54.196 54.000 0.165 0.000 0.850 11 D CB 0.541 41.493 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.899 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 0.000 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.832 53.050 0.017 0.000 0.952 12 N CB 1.797 40.321 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.051 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 3.960 0.000 0.000 0.307 13 G HA3 0.265 4.225 3.960 0.000 0.000 0.307 13 G C 0.483 175.361 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.822 114.873 115.700 -0.009 0.000 2.406 14 S HA 0.009 4.479 4.470 0.000 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.427 59.626 58.200 -0.002 0.000 0.965 14 S CB 0.058 63.239 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.068 108.894 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 0.000 0.000 0.201 15 G HA3 0.363 4.323 3.960 0.000 0.000 0.201 15 G C 0.022 174.929 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.210 122.409 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 0.000 0.000 0.269 16 L C -0.358 176.388 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.050 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.172 121.824 119.914 -0.435 0.000 2.539 17 V HA 0.503 4.623 4.120 0.000 0.000 0.292 17 V C -0.177 175.711 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.480 0.000 0.945 17 V CB 1.801 33.049 31.823 -0.958 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.945 123.245 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 0.000 0.000 0.259 18 K C -0.480 176.037 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.371 32.500 -0.174 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.093 123.764 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 0.000 0.000 0.290 19 A C -0.580 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.203 51.847 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.322 107.494 108.800 0.026 0.000 2.352 20 G HA2 0.503 4.463 3.960 0.000 0.000 0.283 20 G HA3 0.503 4.463 3.960 0.000 0.000 0.283 20 G C -1.665 173.145 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.899 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.521 119.950 0.334 0.000 2.443 21 F HA 0.700 5.227 4.527 0.000 0.000 0.335 21 F C 1.013 176.929 175.800 0.194 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.065 41.144 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.981 124.926 122.820 0.207 0.000 2.520 22 A HA 0.463 4.783 4.320 0.000 0.000 0.245 22 A C 1.119 178.786 177.584 0.139 0.000 1.072 22 A CA 0.934 53.004 52.037 0.055 0.000 0.761 22 A CB -0.675 18.355 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.209 111.066 108.800 0.094 0.000 2.799 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.200 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.200 23 G C 0.042 175.035 174.900 0.154 0.000 1.206 23 G CA 0.117 45.285 45.100 0.113 0.000 0.827 23 G HN 0.763 nan 8.290 nan 0.000 0.511 24 D N 1.416 121.969 120.400 0.254 0.000 2.364 24 D HA 0.250 4.890 4.640 0.000 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.160 54.324 54.000 0.273 0.000 0.891 24 D CB 0.645 41.651 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.793 119.736 120.400 0.214 0.000 2.333 25 D HA 0.175 4.815 4.640 0.000 0.000 0.208 25 D C 0.181 176.619 176.300 0.231 0.000 0.984 25 D CA 0.490 54.608 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.113 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.923 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 0.000 0.000 0.293 26 A C -2.713 174.417 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.557 20.481 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.045 177.300 -0.710 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.893 31.635 31.700 -1.596 0.000 0.810 28 R N 3.294 123.524 120.500 -0.449 0.000 2.148 28 R HA 0.113 4.453 4.340 0.000 0.000 0.223 28 R C 0.392 176.603 176.300 -0.149 0.000 1.088 28 R CA 1.086 57.084 56.100 -0.171 0.000 0.985 28 R CB -0.302 30.003 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.447 122.261 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 0.000 0.000 0.299 29 A C -1.545 176.039 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.727 122.707 119.914 0.110 0.000 2.623 30 V HA 0.817 4.937 4.120 0.000 0.000 0.304 30 V C -0.966 175.296 176.094 0.280 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.861 32.669 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.587 123.520 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.352 4.527 0.000 0.000 0.309 31 F C -3.137 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.418 55.572 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.017 63.112 63.100 -0.009 0.000 0.776 32 P CB 1.409 33.098 31.700 -0.018 0.000 0.876 33 S N 2.348 117.941 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.732 4.470 0.000 0.000 0.195 33 S C 0.331 174.723 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.359 120.732 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 0.000 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.175 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.555 121.359 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.747 4.120 0.000 0.000 0.294 35 V C 0.207 176.258 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.745 33.512 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.125 111.915 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.665 3.960 0.000 0.000 0.326 36 G HA3 0.705 4.665 3.960 0.000 0.000 0.326 36 G C -0.828 174.109 174.900 0.063 0.000 1.127 36 G CA -0.681 44.428 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.274 122.796 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 0.000 0.000 0.308 37 R C -2.453 173.869 176.300 0.036 0.000 0.975 37 R CA -2.337 53.784 56.100 0.035 0.000 0.867 37 R CB 1.885 32.186 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.019 nan 4.420 nan 0.000 0.262 38 P C -0.237 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.125 63.256 63.100 0.051 0.000 0.763 38 P CB 0.774 32.536 31.700 0.105 0.000 0.790 39 R N 2.027 122.483 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 0.000 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.051 56.992 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.141 117.939 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 0.000 0.000 0.371 40 H C -0.650 174.690 175.328 0.019 0.000 1.186 40 H CA -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.189 30.957 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.115 121.001 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.926 4.340 0.000 0.000 0.252 41 Q C 0.276 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.093 55.762 55.803 0.086 0.000 0.915 41 Q CB 1.698 30.471 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.264 108.575 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 42 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.790 117.152 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 0.000 0.000 0.310 43 V C 0.015 176.139 176.094 0.049 0.000 1.158 43 V CA -1.354 60.978 62.300 0.053 0.000 1.029 43 V CB 2.006 33.852 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.479 121.116 119.600 0.061 0.000 2.291 44 M HA 0.459 4.939 4.480 0.000 0.000 0.324 44 M C -0.038 176.283 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.333 33.969 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.515 122.444 119.914 0.025 0.000 2.434 45 V HA 0.256 4.376 4.120 0.000 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.687 63.998 62.300 0.020 0.000 1.089 45 V CB -0.352 31.479 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.281 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 46 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.317 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 0.999 120.616 119.600 0.027 0.000 2.494 47 M HA 0.682 5.162 4.480 0.000 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.812 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.102 108.705 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 0.000 0.000 0.304 48 G HA3 0.320 4.280 3.960 0.000 0.000 0.304 48 G C -0.815 174.087 174.900 0.004 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.208 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.411 4.340 0.000 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.617 55.803 -0.001 0.000 0.923 49 Q CB 0.867 29.605 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.703 123.071 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 0.000 0.000 0.255 50 K C 0.433 176.959 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.410 120.727 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 0.000 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 0.000 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.075 64.213 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.493 120.750 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 53 Y C -0.546 175.268 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.871 121.750 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.916 4.120 0.000 0.000 0.310 54 V C 0.318 176.246 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.932 112.666 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.668 3.960 0.000 0.000 0.274 55 G HA3 -0.292 3.668 3.960 0.000 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.078 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.580 120.980 120.400 -0.000 0.000 2.149 56 D HA 0.109 4.749 4.640 0.000 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.317 55.314 54.000 -0.005 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.524 nan 8.370 nan 0.000 0.476 57 E N 0.157 120.341 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.211 4.350 0.000 0.000 0.195 57 E C 1.981 178.492 176.600 -0.148 0.000 0.990 57 E CA 0.645 57.022 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.599 123.368 122.820 -0.085 0.000 1.970 58 A HA -0.169 4.151 4.320 0.000 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.045 53.015 52.037 -0.112 0.000 0.645 58 A CB -0.159 18.801 19.000 -0.068 0.000 0.816 58 A HN 0.070 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.532 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.425 58.188 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.339 115.315 115.700 -0.078 0.000 2.399 60 S HA -0.124 4.346 4.470 0.000 0.000 0.231 60 S C 1.261 175.798 174.600 -0.106 0.000 1.022 60 S CA 1.161 59.316 58.200 -0.076 0.000 0.983 60 S CB -0.205 62.954 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.548 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 0.000 0.000 0.210 61 K C 1.689 178.197 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.919 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.487 32.500 -0.398 0.000 0.892 61 K HN 0.539 nan 8.250 nan 0.000 0.480 62 R N -0.331 120.109 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 0.000 0.000 0.232 62 R C 1.803 178.080 176.300 -0.038 0.000 1.117 62 R CA 1.493 57.553 56.100 -0.067 0.000 0.981 62 R CB -0.614 29.661 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.459 111.240 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 63 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 63 G C 1.472 176.379 174.900 0.010 0.000 1.127 63 G CA 0.932 46.028 45.100 -0.008 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.181 118.388 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 0.000 0.000 0.337 64 I C -0.149 175.986 176.117 0.029 0.000 1.359 64 I CA -0.388 60.941 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.590 121.808 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 0.000 0.000 0.261 65 L C -0.280 176.581 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.030 44.077 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.161 114.384 114.554 -0.015 0.000 2.756 66 T HA 0.560 4.910 4.350 0.000 0.000 0.290 66 T C -0.228 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.685 69.542 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.235 124.451 121.223 -0.012 0.000 2.349 67 L HA 0.482 4.822 4.340 0.000 0.000 0.275 67 L C 0.437 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.330 54.489 54.840 -0.035 0.000 0.820 67 L CB 0.854 42.894 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.964 123.324 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 0.000 0.000 0.252 68 K C -1.611 174.935 176.600 -0.089 0.000 0.934 68 K CA -0.651 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.226 122.472 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 0.000 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.910 56.120 58.100 -0.117 0.000 1.234 69 Y CB 0.928 39.317 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.107 nan 4.420 nan 0.000 0.221 70 P C -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.431 64.426 63.100 -0.176 0.000 0.795 70 P CB 0.415 31.958 31.700 -0.261 0.000 0.775 71 I N 0.201 120.690 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 0.000 0.000 0.280 71 I C 0.255 176.307 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.250 39.173 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.024 126.150 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.534 4.350 0.000 0.000 0.281 72 E C -0.397 176.136 176.600 -0.111 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.532 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.234 121.274 119.070 -0.050 0.000 2.839 73 H HA -0.220 4.336 4.556 0.000 0.000 0.298 73 H C 1.081 176.410 175.328 0.003 0.000 1.224 73 H CA 1.102 57.129 56.048 -0.036 0.000 1.144 73 H CB -1.418 28.319 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.161 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 0.000 0.000 0.251 74 G HA3 -0.313 3.647 3.960 0.000 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.275 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.629 122.218 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 0.000 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.598 59.705 61.300 0.005 0.000 1.265 75 I CB 1.257 39.285 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.637 126.085 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.194 4.170 0.000 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.406 61.412 61.300 -0.491 0.000 1.372 76 I CB 0.526 37.944 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.562 117.896 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 0.000 0.000 0.250 77 T C 0.603 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.509 62.475 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.164 118.333 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.969 4.740 0.000 0.000 0.267 78 N C -0.597 174.732 175.510 -0.302 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.221 0.000 0.918 78 N CB 0.743 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 -0.000 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.107 57.454 57.345 0.004 0.000 1.306 79 W CB 0.233 29.725 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.621 121.116 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 0.000 0.000 0.199 80 D C 1.075 177.398 176.300 0.039 0.000 0.980 80 D CA 1.531 55.592 54.000 0.102 0.000 0.831 80 D CB -0.207 40.637 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.535 4.640 0.000 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.483 54.437 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.472 119.932 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.433 4.480 0.000 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.968 120.200 0.004 0.000 2.160 83 E HA -0.259 4.091 4.350 0.000 0.000 0.195 83 E C 1.853 178.692 176.600 0.399 0.000 0.991 83 E CA 1.353 58.011 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.393 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.165 0.000 2.002 84 K HA -0.120 4.200 4.320 0.000 0.000 0.209 84 K C 2.209 178.904 176.600 0.157 0.000 1.048 84 K CA 1.610 57.981 56.287 0.142 0.000 0.930 84 K CB -0.126 32.388 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.304 120.263 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 0.000 0.000 0.248 85 I C 2.083 178.252 176.117 0.086 0.000 1.115 85 I CA 0.953 62.259 61.300 0.009 0.000 1.392 85 I CB -0.321 37.562 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.844 122.154 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 4.660 0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.624 58.762 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.399 117.874 119.070 0.338 0.000 2.319 87 H HA -0.266 4.290 4.556 0.000 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.699 59.062 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.635 118.660 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 0.000 0.000 0.299 88 H C 2.050 177.422 175.328 0.074 0.000 1.097 88 H CA 2.348 58.524 56.048 0.213 0.000 1.311 88 H CB -0.295 29.544 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.079 114.650 114.554 0.028 0.000 2.737 89 T HA -0.123 4.227 4.350 0.000 0.000 0.265 89 T C 1.658 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.482 63.545 62.100 -0.061 0.000 1.144 89 T CB -0.464 68.351 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.465 120.302 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.614 4.527 -0.000 0.000 0.295 90 F C 2.245 177.839 175.800 -0.344 0.000 1.120 90 F CA 0.394 58.157 58.000 -0.394 0.000 1.205 90 F CB -1.268 37.300 39.000 -0.719 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.096 120.231 120.300 0.045 0.000 2.337 91 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 91 Y C 1.830 177.697 175.900 -0.055 0.000 1.123 91 Y CA 1.266 59.357 58.100 -0.015 0.000 1.201 91 Y CB -0.869 37.559 38.460 -0.053 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.277 117.415 118.700 -0.014 0.000 2.571 92 N HA -0.050 4.690 4.740 0.000 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.151 0.000 0.890 92 N CB 0.080 38.369 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.256 121.241 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.338 4.350 0.000 0.000 0.191 93 E C 1.800 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.929 57.172 56.400 -0.262 0.000 0.802 93 E CB -0.080 29.434 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.282 120.903 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.530 4.340 0.000 0.000 0.223 94 L C 0.558 177.473 176.870 0.074 0.000 1.113 94 L CA 0.000 54.849 54.840 0.014 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.079 120.439 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 0.000 0.000 0.299 95 R C -0.027 176.314 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.300 28.034 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.980 116.941 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 0.000 0.000 0.314 96 V C 0.656 176.695 176.094 -0.092 0.000 1.066 96 V CA -0.506 61.775 62.300 -0.032 0.000 1.021 96 V CB 1.884 33.577 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.290 126.106 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.009 4.320 0.000 0.000 0.298 97 A C -1.083 176.412 177.584 -0.150 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.602 19.648 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.837 177.300 -0.256 0.000 1.150 98 P CA 1.039 63.784 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.226 0.000 0.787 99 E N 1.067 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 0.000 0.000 0.201 99 E C 1.070 177.636 176.600 -0.058 0.000 1.071 99 E CA 0.714 57.083 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.876 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 0.000 0.000 0.211 100 E C -0.535 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.176 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.501 120.468 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 0.000 0.000 0.344 101 H C -2.580 172.599 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.224 56.048 -0.178 0.000 1.216 101 H CB 2.311 31.980 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.481 176.669 177.300 -0.250 0.000 1.216 102 P CA -0.103 62.703 63.100 -0.491 0.000 0.776 102 P CB 0.743 31.778 31.700 -1.108 0.000 0.881 103 T N 3.551 118.045 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 0.000 0.000 0.297 103 T C -0.387 174.491 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.220 69.042 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.464 126.882 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 0.000 0.000 0.289 104 L C -1.040 175.889 176.870 0.097 0.000 1.044 104 L CA -0.539 54.457 54.840 0.261 0.000 0.807 104 L CB 0.316 42.430 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.544 124.817 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 0.000 0.000 0.268 105 L C 0.123 177.017 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.179 44.240 42.059 0.003 0.000 1.293 105 L HN 0.628 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.444 114.554 0.059 0.000 2.908 106 T HA 0.646 4.996 4.350 0.000 0.000 0.290 106 T C -0.723 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.194 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.082 121.302 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 0.000 0.000 0.265 107 E C -0.607 175.997 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.045 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.996 123.822 122.820 0.009 0.000 2.287 108 A HA 0.383 4.703 4.320 0.000 0.000 0.273 108 A C -1.756 175.767 177.584 -0.102 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.865 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.220 177.449 177.300 -0.119 0.000 1.165 109 P CA 1.616 64.552 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.399 118.799 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 0.000 0.000 0.259 110 L C 0.254 177.150 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.404 41.671 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.290 121.016 118.700 0.043 0.000 2.440 111 N HA 0.085 4.825 4.740 0.000 0.000 0.265 111 N C -2.308 173.257 175.510 0.093 0.000 1.239 111 N CA -1.019 52.077 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.008 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.069 0.000 1.183 112 P CA 0.098 63.249 63.100 0.085 0.000 0.761 112 P CB 0.468 32.223 31.700 0.090 0.000 0.785 113 K N 2.950 123.365 120.400 0.026 0.000 2.144 113 K HA -0.277 4.043 4.320 0.000 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.069 58.263 56.287 -0.156 0.000 0.927 113 K CB -0.569 31.742 32.500 -0.315 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.559 124.307 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.158 4.320 0.000 0.000 0.218 114 A C 1.720 179.281 177.584 -0.039 0.000 1.169 114 A CA 1.594 53.578 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.455 118.292 118.700 0.079 0.000 2.171 115 N HA -0.090 4.650 4.740 0.000 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.326 54.516 53.050 0.233 0.000 0.854 115 N CB -0.399 38.331 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.055 4.285 4.340 0.000 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.306 57.498 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 0.000 0.000 0.193 117 E C 1.878 178.469 176.600 -0.015 0.000 0.988 117 E CA 1.057 57.477 56.400 0.034 0.000 0.804 117 E CB 0.040 29.727 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.600 121.925 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.224 4.320 0.000 0.000 0.205 118 K C 2.171 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.372 57.472 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.293 118.348 119.600 0.068 0.000 2.460 119 M HA -0.037 4.443 4.480 0.000 0.000 0.263 119 M C 1.018 177.334 176.300 0.026 0.000 1.071 119 M CA 1.661 57.122 55.300 0.268 0.000 1.096 119 M CB -0.471 32.411 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.666 115.211 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.253 4.350 0.000 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.295 63.327 62.100 -0.113 0.000 1.141 120 T CB -0.214 68.651 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.644 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.545 nan 8.270 nan 0.000 0.418 122 I N 0.048 120.653 120.570 0.059 0.000 2.500 122 I HA -0.237 3.933 4.170 0.000 0.000 0.252 122 I C 2.444 178.646 176.117 0.141 0.000 1.142 122 I CA 0.402 61.780 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.052 119.552 119.600 0.007 0.000 2.064 123 M HA -0.155 4.325 4.480 0.000 0.000 0.260 123 M C 2.366 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.349 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.596 120.481 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 0.000 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.130 59.052 58.000 -0.130 0.000 1.290 124 F CB -0.707 38.036 39.000 -0.429 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.275 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 0.000 0.000 0.192 125 E C 1.941 178.584 176.600 0.072 0.000 0.986 125 E CA 1.452 57.950 56.400 0.163 0.000 0.849 125 E CB -0.068 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.455 112.093 114.554 -0.010 0.000 2.990 126 T HA 0.088 4.438 4.350 0.000 0.000 0.249 126 T C 1.286 175.852 174.700 -0.223 0.000 1.039 126 T CA -0.107 61.905 62.100 -0.147 0.000 1.036 126 T CB -0.096 68.602 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.849 121.858 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.000 0.000 0.295 127 F C 1.085 176.869 175.800 -0.027 0.000 1.117 127 F CA -0.641 57.386 58.000 0.046 0.000 1.361 127 F CB -0.451 38.547 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.842 119.642 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 0.000 0.000 0.249 128 N C -0.636 174.924 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.441 37.112 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.046 117.887 119.914 0.031 0.000 2.881 129 V HA 0.421 4.541 4.120 0.000 0.000 0.303 129 V C -0.484 175.649 176.094 0.065 0.000 1.070 129 V CA -0.605 61.651 62.300 -0.073 0.000 1.074 129 V CB 0.857 32.536 31.823 -0.239 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.159 0.000 1.153 130 P CA 2.126 65.248 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.401 121.469 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 0.000 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.151 20.153 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.457 119.317 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 0.000 0.000 0.277 132 M C -1.068 175.590 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.389 33.871 32.600 -0.196 0.000 1.690 132 M HN 1.189 nan 8.290 nan 0.000 0.451 133 Y N -0.829 119.628 120.300 0.260 0.000 2.457 133 Y HA 0.647 5.197 4.550 -0.000 0.000 0.322 133 Y C -2.365 173.580 175.900 0.075 0.000 1.218 133 Y CA -1.095 57.094 58.100 0.150 0.000 1.116 133 Y CB 1.675 40.179 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.711 125.383 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.939 4.120 0.000 0.000 0.285 134 V C 0.034 175.917 176.094 -0.352 0.000 1.014 134 V CA -0.206 61.955 62.300 -0.232 0.000 0.831 134 V CB 0.926 32.666 31.823 -0.137 0.000 1.000 134 V HN 0.902 nan 8.190 nan 0.000 0.433 135 A N 5.771 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.151 4.320 0.000 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.221 121.763 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 0.000 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.325 39.283 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.204 123.979 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.001 57.792 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 0.000 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.659 53.675 52.037 -0.034 0.000 0.645 138 A CB -0.833 18.129 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.214 119.685 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 4.120 0.000 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.869 64.165 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.681 120.563 121.223 0.034 0.000 2.156 140 L HA -0.081 4.259 4.340 0.000 0.000 0.208 140 L C 2.596 179.519 176.870 0.088 0.000 1.095 140 L CA 1.103 55.988 54.840 0.075 0.000 0.770 140 L CB -0.564 41.510 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.205 115.937 115.700 0.054 0.000 2.356 141 S HA -0.163 4.307 4.470 0.000 0.000 0.223 141 S C 1.891 176.514 174.600 0.039 0.000 1.032 141 S CA 1.192 59.418 58.200 0.044 0.000 1.005 141 S CB -0.242 62.977 63.200 0.031 0.000 0.867 141 S HN 0.217 nan 8.310 nan 0.000 0.449 142 L N 0.544 121.797 121.223 0.049 0.000 2.012 142 L HA -0.109 4.231 4.340 0.000 0.000 0.210 142 L C 2.074 178.978 176.870 0.056 0.000 1.073 142 L CA 1.790 56.657 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.403 nan 8.230 nan 0.000 0.431 143 Y N 0.025 120.304 120.300 -0.034 0.000 2.242 143 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.283 59.359 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.962 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.212 4.320 0.000 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.465 53.374 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.821 113.811 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 0.000 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.543 62.635 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.608 3.960 0.000 0.000 0.229 146 G HA3 -0.352 3.608 3.960 0.000 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.175 45.179 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.435 120.913 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.007 4.340 0.000 0.000 0.266 147 R C 1.116 177.449 176.300 0.056 0.000 1.157 147 R CA 0.599 56.702 56.100 0.006 0.000 1.187 147 R CB 0.348 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.827 110.737 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 0.000 0.000 0.261 148 T C 0.020 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.193 61.907 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 0.000 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.580 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.992 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.447 3.960 0.000 0.000 0.294 150 G HA3 0.487 4.447 3.960 0.000 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.434 120.993 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.824 4.170 0.000 0.000 0.289 151 I C -0.831 175.278 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.791 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.392 4.120 0.000 0.000 0.278 152 V C -0.112 175.989 176.094 0.011 0.000 1.037 152 V CA -0.582 61.718 62.300 0.001 0.000 0.900 152 V CB 1.489 33.311 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.913 126.150 121.223 0.023 0.000 2.255 153 L HA 0.584 4.924 4.340 0.000 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.911 42.993 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.895 123.326 120.400 0.050 0.000 2.308 154 D HA 0.503 5.143 4.640 0.000 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.020 54.052 54.000 0.053 0.000 0.830 154 D CB 1.863 42.700 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.683 5.153 4.470 0.000 0.000 0.276 155 S C 0.002 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.010 0.000 1.047 155 S CB 0.736 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.494 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.224 3.960 0.000 0.000 0.194 156 G HA3 0.264 4.224 3.960 0.000 0.000 0.194 156 G C 0.246 175.146 174.900 0.001 0.000 1.417 156 G CA 0.120 45.221 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.006 0.000 2.338 157 D HA 0.161 4.801 4.640 0.000 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.335 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.299 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.231 3.960 0.000 0.000 0.206 158 G HA3 0.271 4.231 3.960 0.000 0.000 0.206 158 G C 0.085 175.105 174.900 0.200 0.000 1.115 158 G CA 0.386 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.436 118.541 119.914 0.105 0.000 2.914 159 V HA 0.787 4.907 4.120 0.000 0.000 0.314 159 V C -0.599 175.465 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.004 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.049 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.496 115.951 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 0.000 0.000 0.285 160 T C -1.039 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.125 0.000 1.010 160 T CB 1.184 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.666 119.715 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 0.000 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.239 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.592 119.364 118.700 0.120 0.000 2.448 162 N HA 0.443 5.183 4.740 0.000 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.345 40.832 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.150 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 0.000 0.000 0.281 163 V C -2.362 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.465 33.221 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.122 63.100 -0.086 0.000 0.768 164 P CB 0.682 32.320 31.700 -0.103 0.000 0.856 165 I N 3.889 124.438 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 0.000 0.000 0.291 165 I C -0.816 175.339 176.117 0.063 0.000 1.014 165 I CA -0.870 60.419 61.300 -0.020 0.000 1.093 165 I CB 1.629 39.609 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.551 125.860 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 166 Y C 0.360 176.313 175.900 0.088 0.000 0.962 166 Y CA -0.600 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.903 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.267 124.210 120.200 -0.428 0.000 2.365 167 E HA -0.286 4.064 4.350 0.000 0.000 0.237 167 E C 1.127 177.714 176.600 -0.021 0.000 1.238 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.718 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.631 108.172 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 0.000 0.000 0.226 168 G HA3 -0.371 3.589 3.960 0.000 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.099 45.218 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.770 123.086 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.737 57.384 58.100 0.034 0.000 1.190 169 Y CB 0.455 38.953 38.460 0.062 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.614 122.820 -0.397 0.000 2.511 170 A HA 0.281 4.601 4.320 0.000 0.000 0.242 170 A C -0.532 176.600 177.584 -0.753 0.000 1.069 170 A CA -0.346 51.439 52.037 -0.420 0.000 0.763 170 A CB -0.194 18.638 19.000 -0.280 0.000 1.001 170 A HN 0.907 nan 8.150 nan 0.000 0.498 171 L N 5.909 126.824 121.223 -0.514 0.000 2.328 171 L HA 0.220 4.560 4.340 0.000 0.000 0.280 171 L C -1.019 175.507 176.870 -0.574 0.000 1.111 171 L CA -1.538 52.977 54.840 -0.542 0.000 0.909 171 L CB 0.915 42.770 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.988 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.808 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.720 117.337 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.021 4.556 0.000 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.828 56.869 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.545 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.595 4.320 0.000 0.000 0.237 174 A C 0.868 178.367 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.339 122.820 120.570 -0.149 0.000 2.683 175 I HA 0.065 4.235 4.170 0.000 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.555 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.008 126.623 119.600 0.024 0.000 2.464 176 M HA 0.475 4.955 4.480 0.000 0.000 0.308 176 M C -0.587 175.722 176.300 0.015 0.000 1.127 176 M CA -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.248 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.369 122.824 120.500 -0.075 0.000 2.534 177 R HA 0.730 5.070 4.340 0.000 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.281 0.000 0.871 177 R CB 1.670 31.809 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.251 125.309 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.726 4.340 0.000 0.000 0.273 178 L C -1.196 175.528 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.746 43.711 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.847 126.082 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.933 4.640 0.000 0.000 0.231 179 D C -0.688 175.509 176.300 -0.170 0.000 1.105 179 D CA 0.481 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.399 40.061 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.677 119.476 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 0.000 0.000 0.267 180 L C -0.943 175.893 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.568 43.569 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.149 4.320 0.000 0.000 0.282 181 A C 0.980 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.038 19.041 19.000 0.006 0.000 1.387 181 A HN 1.095 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.306 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 182 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.366 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.415 120.919 120.500 0.007 0.000 2.062 183 R HA -0.062 4.278 4.340 0.000 0.000 0.231 183 R C 2.199 178.496 176.300 -0.004 0.000 1.136 183 R CA 1.836 57.925 56.100 -0.018 0.000 0.948 183 R CB -0.334 29.925 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.444 120.846 120.400 0.003 0.000 2.123 184 D HA -0.186 4.454 4.640 0.000 0.000 0.196 184 D C 1.733 178.064 176.300 0.052 0.000 0.992 184 D CA 1.066 55.076 54.000 0.016 0.000 0.833 184 D CB -0.089 40.710 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.319 121.578 121.223 0.060 0.000 2.201 185 L HA -0.084 4.256 4.340 0.000 0.000 0.212 185 L C 2.264 179.202 176.870 0.113 0.000 1.105 185 L CA 1.539 56.442 54.840 0.106 0.000 0.775 185 L CB -0.768 41.366 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.097 4.253 4.350 0.000 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.181 63.287 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.023 120.389 120.400 0.020 0.000 2.234 187 D HA 0.019 4.659 4.640 0.000 0.000 0.205 187 D C 1.439 177.768 176.300 0.049 0.000 0.962 187 D CA 0.431 54.439 54.000 0.013 0.000 0.855 187 D CB -0.171 40.641 40.800 0.019 0.000 0.951 187 D HN 0.410 nan 8.370 nan 0.000 0.500 188 Y N 1.002 121.285 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.256 121.389 121.223 -0.149 0.000 2.042 189 L HA -0.185 4.155 4.340 0.000 0.000 0.210 189 L C 2.324 179.036 176.870 -0.263 0.000 1.076 189 L CA 2.230 56.920 54.840 -0.249 0.000 0.749 189 L CB -1.078 40.896 42.059 -0.143 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.327 119.795 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 0.000 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.780 57.948 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.536 120.870 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.227 4.320 0.000 0.000 0.208 191 K C 1.673 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.279 58.516 56.287 -0.082 0.000 0.932 191 K CB -1.612 30.843 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.325 119.056 120.570 -0.315 0.000 2.850 192 I HA -0.055 4.115 4.170 0.000 0.000 0.266 192 I C 1.658 177.713 176.117 -0.103 0.000 1.257 192 I CA 0.822 61.961 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.513 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.672 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 0.000 0.000 0.211 193 L C 2.640 179.766 176.870 0.426 0.000 1.075 193 L CA 2.029 57.002 54.840 0.221 0.000 0.830 193 L CB -0.520 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.647 111.104 114.554 0.330 0.000 2.904 194 T HA -0.186 4.164 4.350 0.000 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.273 63.513 62.100 0.233 0.000 1.137 194 T CB -0.380 68.595 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.626 120.835 120.200 0.015 0.000 2.204 195 E HA -0.106 4.244 4.350 0.000 0.000 0.194 195 E C 2.317 178.867 176.600 -0.083 0.000 0.989 195 E CA 0.249 56.621 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.233 120.687 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 0.000 0.000 0.199 196 R C 0.211 176.279 176.300 -0.387 0.000 1.018 196 R CA 0.960 56.962 56.100 -0.164 0.000 1.036 196 R CB -0.242 30.030 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.443 109.039 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 197 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 197 G C -0.964 173.611 174.900 -0.542 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 0.000 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.346 0.000 1.197 198 Y CA -1.306 56.639 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.208 38.460 -0.352 0.000 1.298 198 Y HN 0.339 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 0.000 0.000 0.278 199 S C -1.996 172.207 174.600 -0.661 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.401 0.000 1.019 199 S CB -0.033 63.063 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.418 124.380 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 0.000 0.000 0.369 200 F C 1.168 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.654 39.642 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.527 118.425 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 0.000 0.000 0.236 201 V C 1.145 177.267 176.094 0.047 0.000 1.062 201 V CA 0.686 63.008 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.258 112.321 114.554 0.041 0.000 2.788 202 T HA 0.157 4.507 4.350 0.000 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.018 69.902 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.151 114.424 114.554 0.036 0.000 2.962 203 T HA 0.045 4.395 4.350 0.000 0.000 0.270 203 T C 1.938 176.661 174.700 0.038 0.000 1.088 203 T CA 1.029 63.150 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.458 123.302 122.820 0.040 0.000 2.206 204 A HA 0.089 4.409 4.320 0.000 0.000 0.211 204 A C 2.115 179.742 177.584 0.072 0.000 1.158 204 A CA 0.641 52.706 52.037 0.046 0.000 0.761 204 A CB -0.092 18.932 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.134 120.126 120.200 0.099 0.000 2.110 205 E HA -0.054 4.296 4.350 0.000 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.891 57.403 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 0.000 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.436 58.549 56.100 0.023 0.000 0.937 206 R CB -0.651 29.668 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 0.000 0.000 0.194 207 E C 1.976 178.550 176.600 -0.043 0.000 0.994 207 E CA 1.569 57.959 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.096 120.642 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 0.000 0.000 0.268 208 I C 1.999 177.986 176.117 -0.216 0.000 1.267 208 I CA 0.193 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.070 120.813 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.853 4.120 0.000 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.017 64.070 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.041 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 0.000 0.000 0.231 210 R C 2.145 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.838 57.886 56.100 -0.088 0.000 0.970 210 R CB -0.464 29.806 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.142 120.485 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 0.000 0.000 0.208 211 D C 1.845 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.524 54.492 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.734 121.117 120.570 -0.312 0.000 2.162 212 I HA -0.213 3.957 4.170 0.000 0.000 0.238 212 I C 2.693 178.741 176.117 -0.115 0.000 1.076 212 I CA 0.739 61.817 61.300 -0.370 0.000 1.353 212 I CB -0.237 37.472 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.199 121.556 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 4.320 0.000 0.000 0.214 213 K C 1.939 178.628 176.600 0.149 0.000 1.051 213 K CA 2.183 58.505 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.157 120.408 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 0.000 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.521 57.969 56.400 0.080 0.000 0.800 214 E CB 0.020 29.736 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.824 120.400 0.111 0.000 2.025 215 K HA -0.049 4.271 4.320 0.000 0.000 0.207 215 K C 2.143 178.860 176.600 0.194 0.000 1.049 215 K CA 0.970 57.347 56.287 0.150 0.000 0.933 215 K CB 0.027 32.636 32.500 0.181 0.000 0.714 215 K HN 0.124 nan 8.250 nan 0.000 0.438 216 L N 0.254 121.576 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 0.000 0.000 0.222 216 L C 0.847 177.836 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.269 42.362 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.609 120.076 119.300 0.279 0.000 2.644 217 C HA 0.269 4.729 4.460 0.000 0.000 0.417 217 C C -0.009 175.382 174.990 0.669 0.000 1.304 217 C CA -0.133 59.108 59.018 0.371 0.000 2.035 217 C CB -0.395 27.506 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.624 121.052 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 218 Y C -0.064 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.484 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.724 122.774 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 0.000 0.000 0.284 219 V C -0.086 175.831 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.865 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.051 128.386 122.820 -0.808 0.000 2.354 220 A HA 0.805 5.125 4.320 0.000 0.000 0.269 220 A C -0.139 176.743 177.584 -1.170 0.000 1.109 220 A CA -0.427 51.072 52.037 -0.895 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.095 120.763 121.223 -0.607 0.000 2.292 221 L HA 0.648 4.988 4.340 0.000 0.000 0.284 221 L C -0.029 176.622 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.597 42.487 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.784 122.009 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 0.000 0.000 0.239 222 D C 0.139 176.351 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.455 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.078 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.700 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 0.000 0.000 0.298 223 F C 2.244 178.001 175.800 -0.073 0.000 1.111 223 F CA 1.365 59.260 58.000 -0.175 0.000 1.445 223 F CB -0.081 38.884 39.000 -0.059 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 0.000 0.000 0.195 224 E C 0.817 177.452 176.600 0.057 0.000 1.002 224 E CA 1.254 57.703 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.195 nan 8.360 nan 0.000 0.454 225 N N 0.817 119.524 118.700 0.011 0.000 2.597 225 N HA -0.012 4.728 4.740 0.000 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.909 39.389 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.137 120.043 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 0.000 0.000 0.208 226 E C 1.686 178.365 176.600 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.516 120.270 119.600 0.256 0.000 2.099 227 M HA 0.053 4.533 4.480 0.000 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.675 57.176 55.300 0.335 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.374 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 4.320 0.000 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.633 54.714 52.037 0.072 0.000 0.633 228 A CB -1.330 17.698 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.418 115.015 114.554 0.073 0.000 2.746 229 T HA -0.029 4.321 4.350 0.000 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.597 63.739 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.802 124.713 122.820 0.151 0.000 1.917 230 A HA 0.070 4.390 4.320 0.000 0.000 0.219 230 A C 2.713 180.348 177.584 0.085 0.000 1.182 230 A CA 2.014 54.141 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.639 122.225 122.820 0.073 0.000 1.877 231 A HA -0.056 4.264 4.320 0.000 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.976 54.040 52.037 0.046 0.000 0.620 231 A CB -0.908 18.117 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.133 115.590 115.700 0.037 0.000 2.442 232 S HA -0.005 4.465 4.470 0.000 0.000 0.236 232 S C 0.731 175.348 174.600 0.028 0.000 1.007 232 S CA 0.832 59.049 58.200 0.029 0.000 0.965 232 S CB -0.468 62.749 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.928 117.650 115.700 0.037 0.000 3.349 233 S HA -0.120 4.350 4.470 0.000 0.000 0.437 233 S C 0.414 175.033 174.600 0.031 0.000 0.771 233 S CA 0.249 58.470 58.200 0.036 0.000 1.354 233 S CB -0.908 62.308 63.200 0.027 0.000 1.126 233 S HN 0.807 nan 8.310 nan 0.000 0.687 234 S N 1.691 117.414 115.700 0.039 0.000 2.671 234 S HA 0.645 5.115 4.470 0.000 0.000 0.272 234 S C 0.852 175.473 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.121 64.344 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.494 116.212 115.700 0.030 0.000 3.456 235 S HA 0.188 4.658 4.470 0.000 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.388 57.828 58.200 0.027 0.000 1.197 235 S CB -1.287 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.118 119.129 121.223 0.040 0.000 2.354 236 L HA 0.393 4.733 4.340 0.000 0.000 0.212 236 L C 0.742 177.629 176.870 0.027 0.000 1.091 236 L CA -0.063 54.805 54.840 0.047 0.000 0.828 236 L CB -0.442 41.672 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.469 120.200 0.027 0.000 2.459 237 E HA 0.027 4.377 4.350 0.000 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.652 57.063 56.400 0.018 0.000 0.957 237 E CB 0.631 30.347 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.709 121.116 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 0.000 0.000 0.253 238 K C -1.320 175.310 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.603 34.096 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.983 118.718 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 0.000 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.363 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.968 4.550 0.000 0.000 0.337 240 Y C -0.014 175.877 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.568 125.595 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.639 4.350 0.000 0.000 0.284 241 E C -0.931 175.577 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.780 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.248 121.223 0.064 0.000 2.416 242 L HA 0.102 4.442 4.340 0.000 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.609 54.324 54.840 0.155 0.000 0.841 242 L CB -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.266 64.394 63.100 0.046 0.000 0.828 243 P CB -0.135 31.596 31.700 0.050 0.000 0.783 244 D N -2.228 118.183 120.400 0.018 0.000 2.541 244 D HA 0.103 4.743 4.640 0.000 0.000 0.276 244 D C 1.641 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.206 53.798 54.000 0.006 0.000 1.095 244 D CB -0.141 40.663 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.887 107.911 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 245 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.186 45.282 45.100 -0.007 0.000 0.783 245 G HN 0.499 nan 8.290 nan 0.000 0.537 246 Q N 1.302 121.105 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 0.000 0.000 0.323 246 Q C 0.569 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.225 56.033 55.803 0.008 0.000 1.177 246 Q CB -1.057 27.682 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.311 121.236 119.914 0.018 0.000 2.409 247 V HA 0.188 4.308 4.120 0.000 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.295 62.021 62.300 0.027 0.000 1.066 247 V CB 0.094 31.930 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.662 125.244 120.570 0.019 0.000 2.440 248 I HA 0.505 4.675 4.170 0.000 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.290 61.546 61.300 -0.074 0.000 1.306 248 I CB 1.797 39.640 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.162 121.797 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 0.000 0.000 0.279 249 T C -0.796 174.000 174.700 0.160 0.000 0.998 249 T CA -0.420 61.763 62.100 0.137 0.000 0.994 249 T CB 0.551 69.497 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.320 124.940 120.570 0.084 0.000 2.497 250 I HA 0.434 4.604 4.170 0.000 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.862 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.317 119.950 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 0.000 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.090 53.963 53.050 -0.296 0.000 0.851 252 N CB -0.236 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.280 nan 8.380 nan 0.000 0.436 253 E N 2.208 122.186 120.200 -0.371 0.000 2.253 253 E HA -0.337 4.013 4.350 0.000 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.032 57.250 56.400 -0.304 0.000 0.823 253 E CB -0.588 29.003 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 0.000 0.000 0.259 254 R C 2.128 178.484 176.300 0.094 0.000 1.154 254 R CA 2.539 58.604 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.213 117.840 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 0.000 0.000 0.306 255 F C 1.478 177.370 175.800 0.152 0.000 1.100 255 F CA -0.581 57.612 58.000 0.321 0.000 1.255 255 F CB -0.204 39.134 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.044 120.501 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 0.000 0.000 0.223 256 R C 2.166 178.649 176.300 0.305 0.000 1.092 256 R CA 1.214 57.377 56.100 0.105 0.000 0.989 256 R CB -1.071 29.211 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.427 120.841 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 0.000 0.000 0.280 257 C C -0.607 174.374 174.990 -0.014 0.000 1.262 257 C CA 0.490 59.641 59.018 0.223 0.000 1.706 257 C CB -0.830 26.957 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.147 64.094 63.100 -0.253 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.718 119.322 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.208 4.350 0.000 0.000 0.199 259 E C 1.092 177.265 176.600 -0.712 0.000 1.008 259 E CA 1.115 57.132 56.400 -0.639 0.000 0.843 259 E CB -0.252 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.838 115.026 114.554 -0.609 0.000 2.788 260 T HA -0.127 4.223 4.350 0.000 0.000 0.268 260 T C 1.777 176.201 174.700 -0.461 0.000 1.044 260 T CA 0.756 62.471 62.100 -0.642 0.000 1.139 260 T CB -0.121 68.455 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.283 120.688 121.223 -0.419 0.000 2.187 261 L HA -0.070 4.270 4.340 0.000 0.000 0.213 261 L C 1.964 178.470 176.870 -0.607 0.000 1.100 261 L CA 1.284 55.827 54.840 -0.494 0.000 0.765 261 L CB -0.492 41.217 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.054 118.843 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 0.000 0.000 0.290 262 F C 0.835 176.603 175.800 -0.053 0.000 1.115 262 F CA -0.039 57.975 58.000 0.025 0.000 1.445 262 F CB 0.067 39.072 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.074 119.781 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.617 4.340 0.000 0.000 0.255 263 Q C -2.151 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.592 54.072 55.803 -0.233 0.000 0.736 263 Q CB 1.608 30.091 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.789 63.810 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.521 114.183 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 4.470 0.000 0.000 0.238 265 S C 1.568 176.263 174.600 0.158 0.000 1.010 265 S CA 0.928 59.175 58.200 0.078 0.000 0.972 265 S CB -1.574 61.688 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.357 122.223 119.950 -0.140 0.000 2.333 266 F HA 0.188 4.715 4.527 0.000 0.000 0.300 266 F C 1.644 177.303 175.800 -0.236 0.000 1.083 266 F CA -0.232 57.647 58.000 -0.201 0.000 1.395 266 F CB -0.491 38.268 39.000 -0.402 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.205 116.347 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 0.000 0.000 0.328 267 I C 1.162 177.272 176.117 -0.012 0.000 1.567 267 I CA 0.097 61.367 61.300 -0.050 0.000 1.078 267 I CB 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.830 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 268 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.102 119.485 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 0.000 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.771 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.743 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 0.000 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.555 116.232 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.836 4.470 0.000 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.883 58.200 -0.047 0.000 1.008 271 S CB 1.338 64.497 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.395 124.184 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 0.000 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.165 51.836 52.037 -0.059 0.000 0.804 272 A CB -0.584 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.345 nan 8.150 nan 0.000 0.499 273 G N -1.363 107.370 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 0.000 0.000 0.332 273 G HA3 0.468 4.428 3.960 0.000 0.000 0.332 273 G C 0.659 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.090 0.000 2.242 274 I HA -0.385 3.785 4.170 0.000 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.548 63.827 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.564 118.627 119.070 0.202 0.000 2.395 275 H HA -0.015 4.541 4.556 0.000 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.502 57.676 56.048 0.210 0.000 1.356 275 H CB -0.763 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.184 120.200 -0.693 0.000 2.107 276 E HA -0.072 4.278 4.350 0.000 0.000 0.191 276 E C 1.953 178.531 176.600 -0.038 0.000 0.982 276 E CA 1.300 57.528 56.400 -0.287 0.000 0.809 276 E CB 0.165 29.672 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.232 114.734 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.256 4.350 0.000 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.375 63.460 62.100 -0.026 0.000 1.139 277 T CB -0.231 68.602 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.966 115.547 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 4.350 0.000 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.546 63.679 62.100 0.054 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.987 122.287 120.300 0.000 0.000 2.163 279 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.526 59.639 58.100 0.022 0.000 1.147 279 Y CB -0.548 37.960 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.942 117.817 118.700 0.100 0.000 2.223 280 N HA -0.190 4.551 4.740 0.000 0.000 0.185 280 N C 1.999 177.452 175.510 -0.095 0.000 1.016 280 N CA 1.016 54.068 53.050 0.002 0.000 0.863 280 N CB -0.261 38.263 38.487 0.063 0.000 0.983 280 N HN 0.203 nan 8.380 nan 0.000 0.429 281 S N 0.637 116.284 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.428 4.470 0.000 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.036 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.307 120.733 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.048 4.170 0.000 0.000 0.242 282 I C 1.836 177.767 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.147 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.177 119.548 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.453 4.480 0.000 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.089 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.377 32.044 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.664 118.679 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.507 4.320 0.000 0.000 0.195 284 K C -0.079 176.532 176.600 0.019 0.000 1.031 284 K CA -0.024 56.249 56.287 -0.024 0.000 1.079 284 K CB 0.477 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.198 120.484 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.650 4.460 0.000 0.000 0.370 285 C C 0.407 175.393 174.990 -0.006 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.045 28.760 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.121 120.516 120.400 -0.008 0.000 2.423 286 D HA 0.064 4.704 4.640 0.000 0.000 0.238 286 D C 0.860 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.056 53.924 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.177 122.735 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.961 4.170 0.000 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.251 62.551 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.880 121.278 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 0.000 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.567 55.572 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.910 118.662 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 0.000 0.000 0.297 289 I C 1.865 178.021 176.117 0.065 0.000 1.269 289 I CA 0.032 61.365 61.300 0.055 0.000 1.361 289 I CB 0.066 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.531 123.056 120.500 0.040 0.000 2.152 290 R HA -0.096 4.244 4.340 0.000 0.000 0.232 290 R C 2.082 178.483 176.300 0.168 0.000 1.117 290 R CA 1.339 57.462 56.100 0.037 0.000 0.981 290 R CB -0.445 29.896 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.839 121.344 120.400 0.175 0.000 2.211 291 K HA -0.121 4.199 4.320 0.000 0.000 0.203 291 K C 0.909 177.615 176.600 0.176 0.000 1.050 291 K CA 1.366 57.777 56.287 0.206 0.000 0.945 291 K CB -0.067 32.509 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.368 121.846 120.400 0.130 0.000 2.084 292 D HA -0.073 4.567 4.640 0.000 0.000 0.196 292 D C 2.087 178.433 176.300 0.077 0.000 0.985 292 D CA 0.807 54.870 54.000 0.104 0.000 0.826 292 D CB -0.124 40.751 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.374 121.620 121.223 0.038 0.000 2.043 293 L HA -0.205 4.135 4.340 0.000 0.000 0.212 293 L C 2.321 179.171 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.211 54.840 -0.038 0.000 0.752 293 L CB -1.215 40.766 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.579 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.953 59.078 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.147 nan 8.280 nan 0.000 0.537 295 A N -0.745 122.189 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 0.000 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.137 52.244 52.037 0.117 0.000 0.870 295 A CB -0.379 18.674 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.529 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 0.000 0.000 0.265 296 N C -1.475 174.053 175.510 0.031 0.000 1.709 296 N CA -0.150 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.304 nan 8.380 nan 0.000 0.506 297 N N 0.586 119.313 118.700 0.044 0.000 2.469 297 N HA 0.215 4.955 4.740 0.000 0.000 0.239 297 N C -0.743 174.787 175.510 0.034 0.000 1.053 297 N CA -0.121 52.954 53.050 0.041 0.000 0.937 297 N CB 0.947 39.475 38.487 0.068 0.000 1.163 297 N HN 0.006 nan 8.380 nan 0.000 0.509 298 V N 3.942 123.869 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 0.000 0.000 0.286 298 V C 0.181 176.287 176.094 0.019 0.000 1.042 298 V CA -0.487 61.823 62.300 0.017 0.000 0.928 298 V CB 1.416 33.246 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.641 124.251 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 0.000 0.000 0.342 299 M C -0.201 176.102 176.300 0.005 0.000 1.128 299 M CA 0.286 55.596 55.300 0.017 0.000 1.016 299 M CB 1.836 34.448 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.144 117.847 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 0.000 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.187 108.596 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 0.000 0.000 0.686 301 G HA3 0.406 4.366 3.960 0.000 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.306 108.433 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 302 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 302 G C 1.740 176.507 174.900 -0.221 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.536 114.984 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.346 4.350 0.000 0.000 0.260 303 T C 2.376 176.921 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.819 113.638 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 0.000 0.000 0.250 304 T C 1.612 176.245 174.700 -0.112 0.000 1.077 304 T CA -0.138 61.919 62.100 -0.072 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.706 119.600 -0.262 0.000 2.514 305 M HA 0.219 4.699 4.480 0.000 0.000 0.258 305 M C -0.329 175.869 176.300 -0.170 0.000 1.119 305 M CA 0.091 55.262 55.300 -0.215 0.000 1.111 305 M CB -0.716 31.740 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.159 122.463 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.544 4.550 -0.000 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.710 56.404 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.814 178.022 177.300 -0.153 0.000 1.179 307 P CA 1.587 64.582 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.987 31.700 -0.425 0.000 0.806 308 G N 2.300 111.030 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 308 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 308 G C 0.714 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.092 120.506 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 0.000 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.156 0.000 1.431 309 I CB -0.108 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.311 123.164 122.820 0.055 0.000 1.872 310 A HA -0.186 4.134 4.320 0.000 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.860 53.920 52.037 0.038 0.000 0.614 310 A CB -0.743 18.265 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.527 119.854 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 0.000 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.879 54.839 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.181 nan 8.370 nan 0.000 0.452 312 R N 0.215 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.045 4.295 4.340 0.000 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.691 56.632 56.100 -0.266 0.000 0.952 312 R CB -0.419 29.641 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.603 120.196 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.343 4.480 0.000 0.000 0.264 313 M C 2.063 178.395 176.300 0.054 0.000 1.063 313 M CA 1.280 56.633 55.300 0.088 0.000 1.114 313 M CB -0.680 32.027 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.383 120.193 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.400 57.210 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.640 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.435 120.801 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.292 4.320 0.000 0.000 0.200 315 K C 1.806 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.369 56.609 56.287 -0.078 0.000 0.966 315 K CB 0.175 32.607 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.720 120.861 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 0.000 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.966 57.301 56.400 -0.107 0.000 0.803 316 E CB 0.054 29.649 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.167 119.461 120.570 0.096 0.000 3.030 317 I HA -0.039 4.131 4.170 0.000 0.000 0.270 317 I C 2.190 178.363 176.117 0.092 0.000 1.211 317 I CA 0.940 62.339 61.300 0.164 0.000 1.479 317 I CB -0.525 37.644 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.927 115.498 114.554 0.030 0.000 2.684 318 T HA -0.110 4.240 4.350 0.000 0.000 0.267 318 T C 1.931 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.376 63.464 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.035 122.834 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.800 4.320 0.000 0.000 0.206 319 A C 1.991 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.311 52.320 52.037 -0.048 0.000 0.794 319 A CB -0.701 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.187 119.000 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 0.000 0.000 0.246 320 L C 1.171 178.018 176.870 -0.040 0.000 1.100 320 L CA 0.224 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.088 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.885 123.736 122.820 0.052 0.000 2.340 321 A HA 0.514 4.834 4.320 0.000 0.000 0.268 321 A C -2.324 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.077 50.968 52.037 0.014 0.000 0.803 321 A CB -0.328 18.462 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.629 177.884 177.300 -0.075 0.000 1.195 322 P CA 0.171 63.249 63.100 -0.036 0.000 0.762 322 P CB 0.716 32.412 31.700 -0.007 0.000 0.799 323 S N 1.417 117.086 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.325 4.470 0.000 0.000 0.243 323 S C 1.577 176.146 174.600 -0.051 0.000 1.003 323 S CA 1.767 59.935 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.986 113.541 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 0.000 0.000 0.266 324 T C 0.412 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.633 121.178 119.600 -0.091 0.000 2.367 325 M HA 0.448 4.928 4.480 0.000 0.000 0.339 325 M C -0.340 175.899 176.300 -0.101 0.000 1.177 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.068 325 M CB 1.585 33.993 32.600 -0.320 0.000 1.602 325 M HN -0.049 nan 8.290 nan 0.000 0.457 326 K N 3.183 123.552 120.400 -0.051 0.000 2.240 326 K HA 0.490 4.810 4.320 0.000 0.000 0.271 326 K C -1.455 175.154 176.600 0.015 0.000 1.018 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.874 326 K CB 0.676 33.187 32.500 0.018 0.000 1.098 326 K HN 0.581 nan 8.250 nan 0.000 0.458 327 I N 3.751 124.329 120.570 0.012 0.000 2.488 327 I HA 0.337 4.507 4.170 0.000 0.000 0.299 327 I C -0.517 175.644 176.117 0.074 0.000 0.984 327 I CA -0.164 61.179 61.300 0.072 0.000 1.250 327 I CB 1.456 39.477 38.000 0.035 0.000 1.389 327 I HN 0.574 nan 8.210 nan 0.000 0.488 328 K N 6.410 126.868 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 0.000 0.000 0.266 328 K C -1.885 174.755 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.869 33.400 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.419 4.170 0.000 0.000 0.290 329 I C -0.052 176.084 176.117 0.033 0.000 1.069 329 I CA -0.744 60.586 61.300 0.051 0.000 1.237 329 I CB -0.007 38.026 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.291 125.877 120.570 0.028 0.000 2.371 330 I HA 0.444 4.614 4.170 0.000 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.163 61.473 61.300 0.015 0.000 1.345 330 I CB 1.332 39.339 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.733 130.556 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 0.000 0.000 0.305 331 A C -2.550 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.185 18.816 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.862 63.100 -0.016 0.000 0.795 332 P CB 0.838 32.530 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.404 177.675 177.300 -0.048 0.000 1.152 333 P CA 1.475 64.555 63.100 -0.033 0.000 0.826 333 P CB 0.120 31.808 31.700 -0.019 0.000 0.790 334 E N 0.667 120.850 120.200 -0.028 0.000 2.494 334 E HA -0.073 4.277 4.350 0.000 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.066 56.446 56.400 -0.033 0.000 0.867 334 E CB -1.134 28.597 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.043 4.340 0.000 0.000 0.253 335 R C 1.548 177.774 176.300 -0.123 0.000 1.172 335 R CA 1.909 57.965 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.608 119.636 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.194 4.320 0.000 0.000 0.201 336 K C 0.187 176.562 176.600 -0.376 0.000 1.046 336 K CA 1.183 57.254 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.098 120.300 0.033 0.000 2.696 337 Y HA 0.352 4.902 4.550 0.000 0.000 0.260 337 Y C 1.502 177.483 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.795 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.027 115.821 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 0.000 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.914 60.184 58.200 0.116 0.000 1.042 338 S CB -0.438 62.795 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.044 119.950 119.914 0.133 0.000 2.250 339 V HA -0.258 3.862 4.120 0.000 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.230 64.598 62.300 0.112 0.000 1.030 339 V CB -0.727 31.167 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.074 121.413 121.300 0.065 0.000 2.381 340 W HA -0.089 4.571 4.660 0.000 0.000 0.301 340 W C 2.248 178.784 176.519 0.029 0.000 1.205 340 W CA 1.539 58.906 57.345 0.037 0.000 1.285 340 W CB -0.123 29.353 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.213 120.929 120.570 0.243 0.000 2.315 341 I HA -0.160 4.010 4.170 0.000 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.443 62.826 61.300 0.139 0.000 1.404 341 I CB -1.175 36.955 38.000 0.216 0.000 1.071 341 I HN 0.132 nan 8.210 nan 0.000 0.419 342 G N 0.465 109.252 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 342 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 342 G C 1.685 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.778 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 343 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 343 G C 2.017 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.324 46.218 45.100 -0.343 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.046 115.414 115.700 -0.554 0.000 2.368 344 S HA -0.056 4.414 4.470 0.000 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.005 58.926 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.653 63.200 -0.502 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.824 121.302 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 0.000 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.106 62.366 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.564 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.110 122.293 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.119 4.340 0.000 0.000 0.212 346 L C 2.380 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.373 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.698 41.081 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.472 120.974 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.253 4.320 0.000 0.000 0.217 347 A C 2.322 179.868 177.584 -0.063 0.000 1.156 347 A CA 1.233 52.943 52.037 -0.545 0.000 0.683 347 A CB -0.752 18.092 19.000 -0.261 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.833 114.834 115.700 -0.055 0.000 2.501 348 S HA 0.213 4.683 4.470 0.000 0.000 0.220 348 S C 0.720 175.355 174.600 0.059 0.000 0.997 348 S CA -0.302 57.925 58.200 0.046 0.000 0.919 348 S CB -0.363 62.854 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.110 4.450 4.340 0.000 0.000 0.280 349 L C 1.342 178.274 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.351 42.432 42.059 0.037 0.000 1.118 349 L HN 0.353 nan 8.230 nan 0.000 0.494 350 S N 1.588 117.334 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 0.000 0.000 0.229 350 S C 1.421 176.062 174.600 0.069 0.000 1.030 350 S CA 1.883 60.125 58.200 0.070 0.000 1.002 350 S CB -0.276 62.953 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.762 113.830 114.554 0.063 0.000 3.107 351 T HA 0.258 4.608 4.350 0.000 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.140 61.980 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.820 121.690 119.950 -0.133 0.000 2.615 352 F HA 0.221 4.748 4.527 0.000 0.000 0.297 352 F C 2.404 178.041 175.800 -0.272 0.000 1.124 352 F CA 0.117 57.942 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.697 120.485 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 353 Q C 1.774 177.780 176.000 0.010 0.000 0.987 353 Q CA 1.870 57.769 55.803 0.159 0.000 0.858 353 Q CB -0.253 28.585 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.990 118.742 119.800 -0.112 0.000 2.515 354 Q HA -0.067 4.273 4.340 0.000 0.000 0.212 354 Q C 1.073 176.939 176.000 -0.225 0.000 0.970 354 Q CA 0.592 56.325 55.803 -0.116 0.000 0.941 354 Q CB -0.173 28.516 28.738 -0.082 0.000 0.998 354 Q HN 0.354 nan 8.270 nan 0.000 0.518 355 M N -1.311 117.968 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.677 4.480 0.000 0.000 0.247 355 M C -0.437 175.573 176.300 -0.485 0.000 1.104 355 M CA -0.165 54.795 55.300 -0.568 0.000 1.030 355 M CB 0.176 32.281 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.955 122.964 121.300 -0.485 0.000 2.443 356 W HA 0.012 4.672 4.660 0.000 0.000 0.335 356 W C -0.049 176.491 176.519 0.035 0.000 1.382 356 W CA -0.544 56.709 57.345 -0.154 0.000 1.305 356 W CB 0.077 29.485 29.460 -0.087 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.677 125.523 120.570 0.460 0.000 2.436 357 I HA 0.009 4.179 4.170 0.000 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.281 61.242 61.300 0.373 0.000 1.372 357 I CB -0.741 37.498 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.247 117.921 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 4.350 0.000 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.327 62.100 0.100 0.000 1.041 358 T CB 1.362 70.256 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.564 120.821 120.400 -0.238 0.000 2.228 359 K HA -0.209 4.111 4.320 0.000 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.291 57.353 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.861 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.156 120.895 119.800 -0.102 0.000 1.967 360 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 360 Q C 1.948 177.905 176.000 -0.070 0.000 0.985 360 Q CA 1.974 57.737 55.803 -0.067 0.000 0.839 360 Q CB -0.208 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.493 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.802 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 0.000 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.857 58.247 56.400 -0.017 0.000 0.812 361 E CB -0.437 29.285 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.676 121.822 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 0.000 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.860 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.334 37.722 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.064 120.302 120.400 -0.271 0.000 2.271 363 D HA -0.182 4.458 4.640 0.000 0.000 0.207 363 D C 1.737 177.898 176.300 -0.230 0.000 0.983 363 D CA 1.679 55.514 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.520 119.575 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.498 4.350 0.000 0.000 0.192 364 E C 1.620 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.368 56.694 56.400 -0.123 0.000 0.851 364 E CB 0.401 30.054 29.700 -0.078 0.000 0.804 364 E HN 0.135 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.305 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.808 4.320 0.000 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.360 108.308 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.820 3.960 0.000 0.000 0.628 366 G HA3 -0.140 3.820 3.960 0.000 0.000 0.628 366 G C -1.607 173.331 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.570 64.920 63.100 0.416 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 0.000 0.771 368 S N -0.639 115.169 115.700 0.180 0.000 2.374 368 S HA -0.217 4.253 4.470 0.000 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.125 59.428 58.200 0.172 0.000 1.024 368 S CB -1.038 62.226 63.200 0.106 0.000 0.861 368 S HN 0.049 nan 8.310 nan 0.000 0.456 369 I N 0.940 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 0.000 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.610 62.989 61.300 0.133 0.000 1.314 369 I CB -0.595 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.490 119.529 119.914 0.176 0.000 2.951 370 V HA -0.192 3.928 4.120 0.000 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.653 64.028 62.300 0.126 0.000 1.109 370 V CB -0.885 31.037 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.494 120.598 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 0.000 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.544 57.612 56.048 0.035 0.000 1.309 371 H CB -0.166 29.625 29.762 0.049 0.000 1.382 371 H HN 0.583 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.340 4.340 0.000 0.000 0.208 372 R CA 0.000 55.960 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535