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 2w4u_1_Q 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 1.389 121.568 120.200 -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 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.206 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.148 118.215 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 -0.000 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.140 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.484 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 4 E C 1.349 177.997 176.600 0.079 0.000 0.994 4 E CA 2.190 58.630 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.981 112.607 114.554 0.056 0.000 2.851 5 T HA -0.033 4.317 4.350 -0.000 0.000 0.262 5 T C 1.970 176.765 174.700 0.159 0.000 1.043 5 T CA 1.436 63.574 62.100 0.063 0.000 1.140 5 T CB -0.620 68.250 68.868 0.003 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.858 114.554 0.140 0.000 3.035 6 T HA 0.386 4.736 4.350 -0.000 0.000 0.268 6 T C 1.034 175.916 174.700 0.304 0.000 1.109 6 T CA 0.505 62.733 62.100 0.214 0.000 1.119 6 T CB -0.459 68.358 68.868 -0.085 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.749 124.690 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 -0.000 0.000 0.262 7 A C 0.058 177.755 177.584 0.188 0.000 1.113 7 A CA -0.393 51.745 52.037 0.168 0.000 0.790 7 A CB 0.034 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.376 123.658 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 8 L C -0.660 176.216 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.024 0.000 0.807 8 L CB 1.703 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.284 121.189 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 9 V C -0.810 175.362 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.077 0.000 0.856 9 V CB 1.911 33.409 31.823 -0.542 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.424 123.777 119.300 0.088 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.000 0.000 0.324 10 C C -0.520 174.558 174.990 0.148 0.000 1.226 10 C CA -0.460 58.643 59.018 0.142 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 0.217 0.000 2.412 11 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 11 D C -0.292 176.058 176.300 0.084 0.000 1.093 11 D CA 0.099 54.198 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 2.897 121.643 118.700 0.077 0.000 2.422 12 N HA 0.432 5.172 4.740 -0.000 0.000 0.264 12 N C 0.175 175.681 175.510 -0.007 0.000 1.063 12 N CA -0.232 52.828 53.050 0.017 0.000 0.959 12 N CB 1.801 40.325 38.487 0.062 0.000 1.087 12 N HN 0.458 nan 8.380 nan 0.000 0.483 13 G N 0.046 108.817 108.800 -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 0.483 175.360 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.818 114.877 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.433 59.632 58.200 -0.002 0.000 0.965 14 S CB 0.054 63.236 63.200 -0.030 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.074 108.900 108.800 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 0.024 174.931 174.900 0.012 0.000 1.102 15 G CA 0.016 45.170 45.100 0.090 0.000 0.815 15 G HN 0.194 nan 8.290 nan 0.000 0.590 16 L N 1.204 122.403 121.223 -0.040 0.000 2.354 16 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 16 L C -0.354 176.391 176.870 -0.208 0.000 1.005 16 L CA -1.166 53.606 54.840 -0.113 0.000 0.819 16 L CB 1.813 43.842 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.160 121.813 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 -0.000 0.000 0.292 17 V C -0.179 175.709 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.804 33.053 31.823 -0.957 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.938 123.238 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.000 0.000 0.259 18 K C -0.482 176.035 176.600 -0.138 0.000 0.947 18 K CA -0.056 56.096 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 1.095 123.767 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 19 A C -0.581 176.943 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.325 107.490 108.800 0.025 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 -1.663 173.147 174.900 -0.149 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.369 121.519 119.950 0.334 0.000 2.443 21 F HA 0.700 5.226 4.527 -0.000 0.000 0.335 21 F C 1.014 176.931 175.800 0.194 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.062 41.141 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.979 124.924 122.820 0.207 0.000 2.520 22 A HA 0.464 4.784 4.320 -0.000 0.000 0.245 22 A C 1.118 178.786 177.584 0.139 0.000 1.072 22 A CA 0.930 52.999 52.037 0.055 0.000 0.761 22 A CB -0.672 18.358 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.206 111.063 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G C 0.043 175.035 174.900 0.154 0.000 1.186 23 G CA 0.116 45.284 45.100 0.113 0.000 0.783 23 G HN 0.764 nan 8.290 nan 0.000 0.521 24 D N 1.420 121.972 120.400 0.254 0.000 2.364 24 D HA 0.247 4.887 4.640 -0.000 0.000 0.236 24 D C 0.595 177.076 176.300 0.301 0.000 1.221 24 D CA 0.169 54.333 54.000 0.273 0.000 0.891 24 D CB 0.642 41.648 40.800 0.344 0.000 1.190 24 D HN 0.293 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.734 120.400 0.214 0.000 2.333 25 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 25 D C 0.181 176.620 176.300 0.232 0.000 0.984 25 D CA 0.489 54.607 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.114 0.000 0.935 25 D HN 0.356 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 0.505 4.825 4.320 -0.000 0.000 0.293 26 A C -2.713 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.179 50.746 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.127 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 0.170 177.044 177.300 -0.709 0.000 1.193 27 P CA 0.105 62.270 63.100 -1.558 0.000 0.763 27 P CB 0.893 31.635 31.700 -1.597 0.000 0.810 28 R N 3.297 123.528 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.452 4.340 -0.000 0.000 0.223 28 R C 0.395 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.089 57.087 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.444 122.264 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.000 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.911 20.964 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.732 122.712 119.914 0.110 0.000 2.623 30 V HA 0.816 4.936 4.120 -0.000 0.000 0.304 30 V C -0.965 175.297 176.094 0.281 0.000 1.054 30 V CA -0.482 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 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.591 123.524 119.950 -0.029 0.000 2.703 31 F HA 0.827 5.354 4.527 0.000 0.000 0.308 31 F C -3.137 172.645 175.800 -0.030 0.000 1.126 31 F CA -2.418 55.572 58.000 -0.017 0.000 0.959 31 F CB 1.342 40.345 39.000 0.005 0.000 1.297 31 F HN 0.317 nan 8.300 nan 0.000 0.441 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.015 63.109 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 2.332 117.924 115.700 -0.180 0.000 3.548 33 S HA 0.261 4.731 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 -0.580 57.484 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.822 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.356 120.729 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 34 I C -0.477 175.508 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.556 121.360 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 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 3.126 111.916 108.800 -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 -0.826 174.112 174.900 0.062 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.281 122.803 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.000 0.000 0.308 37 R C -2.452 173.870 176.300 0.037 0.000 0.975 37 R CA -2.339 53.782 56.100 0.035 0.000 0.867 37 R CB 1.883 32.184 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 -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.127 63.258 63.100 0.051 0.000 0.763 38 P CB 0.773 32.535 31.700 0.105 0.000 0.790 39 R N 2.026 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 39 R C 0.241 176.232 176.300 -0.516 0.000 1.101 39 R CA 1.050 56.991 56.100 -0.266 0.000 0.995 39 R CB -0.366 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.136 117.944 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.190 30.958 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.927 4.340 -0.000 0.000 0.252 41 Q C 0.275 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.759 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.266 108.572 108.800 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 0.651 nan 8.290 nan 0.000 0.535 43 V N -2.787 117.155 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 43 V C 0.018 176.141 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.473 121.110 119.600 0.061 0.000 2.291 44 M HA 0.459 4.939 4.480 -0.000 0.000 0.324 44 M C -0.039 176.282 176.300 0.035 0.000 1.148 44 M CA -0.654 54.675 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 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.503 122.432 119.914 0.025 0.000 2.434 45 V HA 0.258 4.378 4.120 -0.000 0.000 0.281 45 V C 1.293 177.400 176.094 0.021 0.000 1.005 45 V CA 1.683 63.995 62.300 0.020 0.000 1.089 45 V CB -0.345 31.487 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.471 113.283 108.800 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 -0.120 174.792 174.900 0.020 0.000 0.997 46 G CA 0.207 45.318 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 0.992 120.608 119.600 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 0.493 55.809 55.300 0.028 0.000 0.982 47 M CB 1.424 34.051 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.105 108.701 108.800 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 -0.816 174.086 174.900 0.004 0.000 1.210 48 G CA -0.608 44.495 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.211 120.012 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.412 4.340 -0.000 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.812 56.614 55.803 -0.001 0.000 0.923 49 Q CB 0.868 29.606 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.706 123.074 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.000 0.000 0.255 50 K C 0.436 176.961 176.600 -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 0.412 120.729 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 51 D C 0.274 176.522 176.300 -0.086 0.000 0.966 51 D CA 0.348 54.297 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.393 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.773 113.816 115.700 -0.184 0.000 2.565 52 S HA 0.535 5.005 4.470 -0.000 0.000 0.269 52 S C -2.244 172.199 174.600 -0.263 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.215 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.487 120.744 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 -0.000 0.000 0.347 53 Y C -0.550 175.264 175.900 -0.143 0.000 1.005 53 Y CA -0.554 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.872 121.751 119.914 -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 -0.222 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 3.938 112.671 108.800 -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 0.367 175.262 174.900 -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 0.578 120.978 120.400 -0.000 0.000 2.149 56 D HA 0.111 4.751 4.640 -0.000 0.000 0.201 56 D C 2.197 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.312 55.309 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.164 120.349 120.200 -0.025 0.000 2.204 57 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 57 E C 1.984 178.495 176.600 -0.148 0.000 0.990 57 E CA 0.652 57.028 56.400 -0.039 0.000 0.821 57 E CB 0.009 29.780 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.370 122.820 -0.085 0.000 1.970 58 A HA -0.171 4.149 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 1.053 53.023 52.037 -0.112 0.000 0.645 58 A CB -0.162 18.797 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.788 120.534 119.800 -0.089 0.000 2.049 59 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 59 Q C 2.337 178.295 176.000 -0.070 0.000 0.971 59 Q CA 2.433 58.195 55.803 -0.067 0.000 0.833 59 Q CB -0.483 28.232 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.343 115.311 115.700 -0.078 0.000 2.399 60 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 60 S C 1.259 175.796 174.600 -0.105 0.000 1.022 60 S CA 1.162 59.316 58.200 -0.076 0.000 0.983 60 S CB -0.204 62.955 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.250 121.547 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.553 4.320 -0.000 0.000 0.210 61 K C 1.686 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.489 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.106 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 62 R C 1.801 178.078 176.300 -0.039 0.000 1.117 62 R CA 1.496 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.612 29.663 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.454 111.235 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 63 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 63 G C 1.472 176.379 174.900 0.011 0.000 1.127 63 G CA 0.928 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.182 118.387 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 -0.000 0.000 0.337 64 I C -0.147 175.988 176.117 0.029 0.000 1.359 64 I CA -0.387 60.943 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 0.642 4.982 4.340 -0.000 0.000 0.261 65 L C -0.281 176.580 176.870 -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 -0.159 114.386 114.554 -0.014 0.000 2.756 66 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 66 T C -0.227 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.682 69.539 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.241 124.457 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.493 54.840 -0.035 0.000 0.820 67 L CB 0.847 42.887 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.977 123.337 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 68 K C -1.609 174.937 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.252 34.739 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.230 122.475 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.000 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.927 39.316 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 1.430 64.425 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.204 120.692 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.000 0.000 0.280 71 I C 0.256 176.308 176.117 -0.109 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.247 39.170 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.027 126.153 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 72 E C -0.398 176.134 176.600 -0.112 0.000 0.986 72 E CA -0.398 55.889 56.400 -0.187 0.000 0.796 72 E CB 0.529 30.143 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.232 121.272 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 73 H C 1.080 176.409 175.328 0.003 0.000 1.224 73 H CA 1.099 57.125 56.048 -0.036 0.000 1.144 73 H CB -1.420 28.317 29.762 -0.043 0.000 1.372 73 H HN 0.999 nan 8.280 nan 0.000 0.408 74 G N -1.158 107.685 108.800 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 0.275 175.201 174.900 0.042 0.000 0.998 74 G CA 0.277 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.625 122.214 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.598 59.705 61.300 0.005 0.000 1.265 75 I CB 1.259 39.286 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.633 126.081 120.570 -0.204 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 -0.484 0.000 1.083 76 I CA 0.405 61.410 61.300 -0.491 0.000 1.372 76 I CB 0.527 37.944 38.000 -0.972 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 0.604 175.150 174.700 -0.256 0.000 1.052 77 T CA 0.510 62.476 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.969 4.740 -0.000 0.000 0.267 78 N C -0.594 174.736 175.510 -0.300 0.000 0.998 78 N CA -0.698 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.741 39.161 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 0.033 4.693 4.660 -0.000 0.000 0.264 79 W C 1.976 178.501 176.519 0.008 0.000 1.264 79 W CA 0.111 57.459 57.345 0.004 0.000 1.306 79 W CB 0.231 29.723 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.618 121.113 120.400 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 1.530 55.591 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 -0.009 120.378 120.400 -0.022 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 -0.177 40.563 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.474 119.934 119.600 -0.234 0.000 2.160 82 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 82 M C 1.879 177.930 176.300 -0.416 0.000 1.073 82 M CA 1.324 56.323 55.300 -0.502 0.000 1.142 82 M CB -0.149 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.235 119.968 120.200 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 0.400 0.000 0.991 83 E CA 1.352 58.011 56.400 0.430 0.000 0.810 83 E CB -0.013 29.923 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.166 0.000 2.002 84 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 84 K C 2.209 178.903 176.600 0.158 0.000 1.048 84 K CA 1.608 57.980 56.287 0.142 0.000 0.930 84 K CB -0.125 32.389 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.303 120.265 120.570 -0.004 0.000 2.286 85 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 85 I C 2.083 178.251 176.117 0.086 0.000 1.115 85 I CA 0.953 62.259 61.300 0.009 0.000 1.392 85 I CB -0.322 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 0.847 122.157 121.300 0.017 0.000 2.355 86 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 86 W C 2.681 178.954 176.519 -0.410 0.000 1.206 86 W CA 1.629 58.766 57.345 -0.346 0.000 1.284 86 W CB -1.382 27.864 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.404 117.869 119.070 0.339 0.000 2.319 87 H HA -0.265 4.291 4.556 -0.000 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.061 56.048 0.526 0.000 1.285 87 H CB -0.446 29.672 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.658 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 88 H C 2.049 177.421 175.328 0.073 0.000 1.097 88 H CA 2.346 58.522 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.081 114.651 114.554 0.028 0.000 2.737 89 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 89 T C 1.657 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.466 120.303 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.614 4.527 -0.000 0.000 0.295 90 F C 2.246 177.839 175.800 -0.344 0.000 1.120 90 F CA 0.395 58.158 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.300 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.095 120.232 120.300 0.045 0.000 2.337 91 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 91 Y C 1.830 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.263 59.353 58.100 -0.015 0.000 1.201 91 Y CB -0.871 37.556 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.268 117.423 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.000 0.000 0.195 92 N C 1.516 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.409 53.368 53.050 -0.152 0.000 0.890 92 N CB 0.077 38.367 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.258 121.243 120.200 -0.358 0.000 2.015 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 93 E C 1.802 178.342 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.084 29.430 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.277 120.908 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 94 L C 0.556 177.471 176.870 0.074 0.000 1.113 94 L CA 0.000 54.849 54.840 0.015 0.000 0.861 94 L CB -0.014 41.986 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.076 120.442 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.299 95 R C -0.030 176.310 176.300 0.068 0.000 1.182 95 R CA 0.679 56.816 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 -2.986 116.935 119.914 0.011 0.000 2.973 96 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.509 61.772 62.300 -0.032 0.000 1.021 96 V CB 1.886 33.580 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.296 126.112 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 97 A C -1.084 176.410 177.584 -0.150 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.604 19.650 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 0.693 177.840 177.300 -0.256 0.000 1.150 98 P CA 1.039 63.784 63.100 -0.593 0.000 0.800 98 P CB 0.201 31.165 31.700 -1.227 0.000 0.787 99 E N 1.071 121.201 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 99 E C 1.069 177.634 176.600 -0.057 0.000 1.071 99 E CA 0.718 57.088 56.400 -0.051 0.000 0.880 99 E CB -0.571 29.132 29.700 0.005 0.000 0.828 99 E HN 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.716 120.871 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 100 E C -0.536 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.390 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.125 29.465 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.500 120.467 119.070 -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 -0.248 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.177 0.000 1.216 101 H CB 2.314 31.983 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.099 62.706 63.100 -0.490 0.000 0.776 102 P CB 0.741 31.778 31.700 -1.106 0.000 0.881 103 T N 3.564 118.058 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 103 T C -0.386 174.491 174.700 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.218 69.040 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.463 126.881 121.223 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 0.098 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.318 42.432 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.541 124.813 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 105 L C 0.120 177.014 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.182 44.243 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.147 112.442 114.554 0.059 0.000 2.908 106 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.042 0.000 1.010 106 T CB 2.193 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.083 121.303 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 107 E C -0.606 175.998 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.995 123.821 122.820 0.009 0.000 2.287 108 A HA 0.382 4.702 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 18.864 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 0.223 177.452 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.555 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.406 118.792 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 110 L C 0.257 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.148 54.840 0.008 0.000 0.992 110 L CB -0.409 41.667 42.059 0.028 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.289 121.015 118.700 0.043 0.000 2.440 111 N HA 0.085 4.825 4.740 -0.000 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.021 52.075 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 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.417 177.758 177.300 0.068 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.468 32.222 31.700 0.090 0.000 0.785 113 K N 2.948 123.364 120.400 0.026 0.000 2.144 113 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 113 K C 1.804 178.248 176.600 -0.260 0.000 1.047 113 K CA 2.066 58.259 56.287 -0.157 0.000 0.927 113 K CB -0.566 31.744 32.500 -0.316 0.000 0.716 113 K HN 0.495 nan 8.250 nan 0.000 0.454 114 A N 1.564 124.312 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 114 A C 1.722 179.283 177.584 -0.039 0.000 1.169 114 A CA 1.595 53.580 52.037 -0.087 0.000 0.635 114 A CB -0.360 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.454 118.293 118.700 0.078 0.000 2.171 115 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.332 54.522 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.215 121.805 120.500 0.150 0.000 2.081 116 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 116 R C 1.452 177.817 176.300 0.108 0.000 1.131 116 R CA 1.305 57.497 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.185 120.200 0.046 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 117 E C 1.875 178.466 176.600 -0.015 0.000 0.988 117 E CA 1.051 57.471 56.400 0.034 0.000 0.804 117 E CB 0.041 29.729 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.603 121.929 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.369 57.469 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.780 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.285 118.356 119.600 0.068 0.000 2.460 119 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 119 M C 1.020 177.335 176.300 0.025 0.000 1.071 119 M CA 1.662 57.123 55.300 0.268 0.000 1.096 119 M CB -0.475 32.407 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.673 115.217 114.554 -0.015 0.000 2.894 120 T HA -0.098 4.252 4.350 -0.000 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.304 63.336 62.100 -0.114 0.000 1.141 120 T CB -0.218 68.647 68.868 -0.006 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.974 120.756 119.800 -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 0.040 0.000 0.989 121 Q CA 1.646 57.477 55.803 0.047 0.000 0.853 121 Q CB -0.437 28.338 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.047 120.652 120.570 0.058 0.000 2.500 122 I HA -0.236 3.934 4.170 -0.000 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.399 61.777 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.054 119.549 119.600 0.006 0.000 2.064 123 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 123 M C 2.365 178.603 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.015 31.324 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.592 120.476 119.950 -0.109 0.000 2.163 124 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 124 F C 2.414 178.206 175.800 -0.013 0.000 1.094 124 F CA 1.125 59.047 58.000 -0.129 0.000 1.290 124 F CB -0.703 38.040 39.000 -0.428 0.000 1.017 124 F HN 0.295 nan 8.300 nan 0.000 0.483 125 E N -1.035 119.277 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 125 E C 1.940 178.583 176.600 0.072 0.000 0.986 125 E CA 1.453 57.951 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.456 112.092 114.554 -0.010 0.000 2.990 126 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 126 T C 1.285 175.851 174.700 -0.224 0.000 1.039 126 T CA -0.107 61.905 62.100 -0.147 0.000 1.036 126 T CB -0.095 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 1.850 121.859 119.950 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 -0.645 57.383 58.000 0.046 0.000 1.361 127 F CB -0.454 38.544 39.000 -0.003 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.843 119.642 118.700 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 -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.053 117.879 119.914 0.031 0.000 2.881 129 V HA 0.423 4.543 4.120 -0.000 0.000 0.303 129 V C -0.490 175.644 176.094 0.065 0.000 1.070 129 V CA -0.608 61.649 62.300 -0.073 0.000 1.074 129 V CB 0.861 32.541 31.823 -0.238 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.038 nan 4.420 nan 0.000 0.215 130 P C 0.392 177.788 177.300 0.159 0.000 1.153 130 P CA 2.119 65.241 63.100 0.036 0.000 0.853 130 P CB 0.285 31.936 31.700 -0.081 0.000 0.788 131 A N -1.395 121.475 122.820 0.084 0.000 2.612 131 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 131 A C -0.738 176.884 177.584 0.063 0.000 1.075 131 A CA -0.590 51.567 52.037 0.200 0.000 0.680 131 A CB 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.461 119.314 119.600 0.291 0.000 3.079 132 M HA 0.930 5.410 4.480 -0.000 0.000 0.277 132 M C -1.071 175.586 176.300 0.596 0.000 1.317 132 M CA -0.706 54.782 55.300 0.314 0.000 0.793 132 M CB 1.391 33.873 32.600 -0.196 0.000 1.690 132 M HN 1.189 nan 8.290 nan 0.000 0.451 133 Y N -0.824 119.633 120.300 0.260 0.000 2.457 133 Y HA 0.649 5.199 4.550 -0.000 0.000 0.322 133 Y C -2.363 173.582 175.900 0.075 0.000 1.218 133 Y CA -1.093 57.097 58.100 0.150 0.000 1.116 133 Y CB 1.681 40.185 38.460 0.073 0.000 1.335 133 Y HN 0.718 nan 8.280 nan 0.000 0.452 134 V N 5.713 125.385 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.938 4.120 -0.000 0.000 0.285 134 V C 0.034 175.916 176.094 -0.352 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.925 32.665 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.773 128.527 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.547 51.463 52.037 -0.044 0.000 0.823 135 A CB 0.537 19.574 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.222 121.765 120.570 -0.045 0.000 2.472 136 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 136 I C 1.431 177.524 176.117 -0.040 0.000 1.016 136 I CA 0.009 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 4.205 123.980 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.120 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 2.003 57.794 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 0.440 123.231 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 138 A C 2.330 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.659 53.675 52.037 -0.034 0.000 0.645 138 A CB -0.832 18.130 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.219 119.680 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.867 64.162 62.300 -0.007 0.000 1.048 139 V CB -0.651 31.154 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.684 120.559 121.223 0.034 0.000 2.156 140 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 140 L C 2.594 179.518 176.870 0.088 0.000 1.095 140 L CA 1.097 55.982 54.840 0.075 0.000 0.770 140 L CB -0.560 41.514 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.200 115.933 115.700 0.054 0.000 2.368 141 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.182 59.408 58.200 0.044 0.000 0.999 141 S CB -0.238 62.980 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.547 121.799 121.223 0.049 0.000 2.012 142 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 142 L C 2.073 178.977 176.870 0.056 0.000 1.073 142 L CA 1.791 56.658 54.840 0.045 0.000 0.748 142 L CB -0.752 41.335 42.059 0.046 0.000 0.891 142 L HN 0.403 nan 8.230 nan 0.000 0.431 143 Y N 0.023 120.303 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.281 59.357 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.842 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.739 121.967 122.820 -0.191 0.000 2.125 144 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 144 A C 2.121 179.607 177.584 -0.163 0.000 1.156 144 A CA 1.470 53.379 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.937 19.000 -0.057 0.000 0.794 144 A HN 0.484 nan 8.150 nan 0.000 0.459 145 S N -1.827 113.804 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.000 0.000 0.236 145 S C 1.332 175.874 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.541 62.638 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.390 111.086 108.800 -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 0.172 45.175 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.440 120.918 120.500 -0.036 0.000 2.574 147 R HA 0.666 5.006 4.340 -0.000 0.000 0.266 147 R C 1.116 177.450 176.300 0.056 0.000 1.157 147 R CA 0.602 56.706 56.100 0.006 0.000 1.187 147 R CB 0.345 30.641 30.300 -0.007 0.000 1.179 147 R HN 0.502 nan 8.270 nan 0.000 0.600 148 T N -3.830 110.734 114.554 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 0.396 69.251 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.119 115.622 114.554 -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 -0.333 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.658 nan 8.240 nan 0.000 0.451 150 G N 1.199 109.994 108.800 -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 -2.198 172.695 174.900 -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 0.437 120.997 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.824 4.170 -0.000 0.000 0.289 151 I C -0.829 175.280 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.789 39.752 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.884 127.790 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 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 -0.507 176.382 176.870 0.033 0.000 1.046 153 L CA 0.266 55.125 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 2.894 123.324 120.400 0.051 0.000 2.308 154 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 154 D C -1.419 174.915 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.865 42.702 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.941 117.658 115.700 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 0.011 0.000 1.047 155 S CB 0.737 63.934 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 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 0.247 175.148 174.900 0.001 0.000 1.417 156 G CA 0.120 45.222 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.398 119.006 120.400 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 0.162 40.962 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.505 108.298 108.800 0.004 0.000 2.784 158 G HA2 0.271 4.231 3.960 -0.000 0.000 0.208 158 G HA3 0.271 4.231 3.960 -0.000 0.000 0.208 158 G C 0.083 175.104 174.900 0.200 0.000 1.120 158 G CA 0.385 45.507 45.100 0.038 0.000 0.774 158 G HN 0.211 nan 8.290 nan 0.000 0.528 159 V N -1.449 118.528 119.914 0.105 0.000 2.914 159 V HA 0.788 4.908 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 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.077 nan 8.190 nan 0.000 0.432 160 T N 1.490 115.945 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 160 T C -1.040 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.783 62.100 -0.124 0.000 1.010 160 T CB 1.186 69.990 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.665 119.714 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 -0.000 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.497 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 0.588 119.360 118.700 0.121 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.000 0.000 0.279 162 N C -1.690 173.819 175.510 -0.001 0.000 1.025 162 N CA -0.499 52.571 53.050 0.034 0.000 0.898 162 N CB 2.344 40.831 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.151 123.045 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 163 V C -2.363 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.225 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.427 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 0.071 63.120 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 3.888 124.436 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 165 I C -0.814 175.341 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.628 39.607 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.547 125.856 120.300 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 0.089 0.000 0.962 166 Y CA -0.600 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.412 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.266 124.209 120.200 -0.428 0.000 2.365 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.237 167 E C 1.127 177.715 176.600 -0.021 0.000 1.238 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.718 167 E CB -1.386 28.179 29.700 -0.225 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.633 108.170 108.800 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 -0.124 174.833 174.900 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.777 123.093 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 169 Y C 0.560 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.738 57.383 58.100 0.035 0.000 1.190 169 Y CB 0.451 38.949 38.460 0.062 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.034 129.616 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.602 4.320 -0.000 0.000 0.242 170 A C -0.534 176.598 177.584 -0.752 0.000 1.069 170 A CA -0.346 51.440 52.037 -0.419 0.000 0.763 170 A CB -0.194 18.639 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.820 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.561 4.340 -0.000 0.000 0.280 171 L C -1.022 175.503 176.870 -0.575 0.000 1.111 171 L CA -1.542 52.973 54.840 -0.543 0.000 0.909 171 L CB 0.926 42.781 42.059 -0.341 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 0.990 178.150 177.300 -0.232 0.000 1.158 172 P CA 1.805 64.774 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 -1.717 117.340 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.020 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 0.829 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.413 29.349 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.547 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.594 4.320 -0.000 0.000 0.237 174 A C 0.871 178.370 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.209 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.341 122.822 120.570 -0.149 0.000 2.683 175 I HA 0.064 4.234 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 62.030 61.300 -0.072 0.000 1.429 175 I CB 0.553 38.509 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.010 126.624 119.600 0.024 0.000 2.464 176 M HA 0.475 4.955 4.480 -0.000 0.000 0.308 176 M C -0.588 175.720 176.300 0.015 0.000 1.127 176 M CA -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.249 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 2.369 122.823 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.070 4.340 -0.000 0.000 0.301 177 R C -2.108 174.049 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.676 31.814 30.300 -0.269 0.000 1.170 177 R HN 0.643 nan 8.270 nan 0.000 0.446 178 L N 4.252 125.310 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 178 L C -1.192 175.532 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.709 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.843 126.078 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.932 4.640 -0.000 0.000 0.231 179 D C -0.685 175.512 176.300 -0.171 0.000 1.105 179 D CA 0.483 54.280 54.000 -0.339 0.000 1.024 179 D CB -0.403 40.058 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.683 119.469 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 -0.000 0.000 0.267 180 L C -0.942 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.074 0.000 0.866 180 L CB 1.574 43.574 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.572 125.381 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.148 4.320 -0.000 0.000 0.282 181 A C 0.978 178.577 177.584 0.024 0.000 1.218 181 A CA -0.128 51.908 52.037 -0.001 0.000 0.703 181 A CB 0.039 19.042 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.515 108.306 108.800 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 1.437 176.361 174.900 0.039 0.000 1.121 182 G CA 1.365 46.499 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.415 120.920 120.500 0.007 0.000 2.062 183 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 183 R C 2.199 178.497 176.300 -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 0.447 120.849 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.071 55.080 54.000 0.016 0.000 0.833 184 D CB -0.091 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.320 121.579 121.223 0.060 0.000 2.141 185 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 185 L C 2.267 179.205 176.870 0.113 0.000 1.094 185 L CA 1.542 56.445 54.840 0.106 0.000 0.763 185 L CB -0.772 41.361 42.059 0.124 0.000 0.908 185 L HN 0.054 nan 8.230 nan 0.000 0.437 186 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 1.292 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.179 63.285 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.025 120.387 120.400 0.020 0.000 2.277 187 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.428 54.436 54.000 0.013 0.000 0.865 187 D CB -0.170 40.642 40.800 0.019 0.000 0.939 187 D HN 0.411 nan 8.370 nan 0.000 0.510 188 Y N 1.004 121.288 120.300 -0.028 0.000 2.286 188 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 188 Y C 1.911 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.666 58.757 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.253 121.387 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.225 56.916 54.840 -0.248 0.000 0.747 189 L CB -1.075 40.898 42.059 -0.142 0.000 0.896 189 L HN 0.397 nan 8.230 nan 0.000 0.432 190 M N 0.333 119.800 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.000 0.000 0.256 190 M C 2.204 178.446 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.540 120.874 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 191 K C 1.671 178.186 176.600 -0.141 0.000 1.048 191 K CA 2.281 58.519 56.287 -0.082 0.000 0.932 191 K CB -1.611 30.844 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.329 119.052 120.570 -0.315 0.000 2.850 192 I HA -0.053 4.117 4.170 -0.000 0.000 0.266 192 I C 1.654 177.710 176.117 -0.102 0.000 1.257 192 I CA 0.815 61.954 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.515 38.000 -0.432 0.000 1.091 192 I HN 0.094 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 2.639 179.765 176.870 0.426 0.000 1.075 193 L CA 2.028 57.001 54.840 0.220 0.000 0.830 193 L CB -0.518 41.625 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.649 111.103 114.554 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 0.234 0.000 1.137 194 T CB -0.379 68.596 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.627 120.836 120.200 0.016 0.000 2.204 195 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.248 56.620 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.206 nan 8.360 nan 0.000 0.477 196 R N 0.234 120.689 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 196 R C 0.212 176.280 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.247 30.026 30.300 -0.045 0.000 0.899 196 R HN 0.287 nan 8.270 nan 0.000 0.473 197 G N 0.442 109.038 108.800 -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 -0.961 173.613 174.900 -0.543 0.000 1.135 197 G CA -0.351 44.522 45.100 -0.378 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.000 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.347 0.000 1.197 198 Y CA -1.306 56.640 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.208 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.246 115.700 -0.400 0.000 2.720 199 S HA 0.589 5.059 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 -0.402 0.000 1.019 199 S CB -0.032 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 4.416 124.377 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 0.000 0.000 0.369 200 F C 1.167 176.967 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.429 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 -0.000 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.685 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 62.761 62.100 0.037 0.000 1.005 202 T CB 1.019 69.903 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.145 114.431 114.554 0.036 0.000 2.962 203 T HA 0.044 4.394 4.350 -0.000 0.000 0.270 203 T C 1.940 176.663 174.700 0.038 0.000 1.088 203 T CA 1.031 63.152 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 0.461 123.306 122.820 0.040 0.000 2.206 204 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 204 A C 2.116 179.744 177.584 0.072 0.000 1.158 204 A CA 0.647 52.712 52.037 0.046 0.000 0.761 204 A CB -0.093 18.930 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.137 120.122 120.200 0.099 0.000 2.110 205 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.891 57.404 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 0.107 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 206 R C 2.070 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.548 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.472 119.722 120.200 -0.011 0.000 2.085 207 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 207 E C 1.974 178.548 176.600 -0.043 0.000 0.994 207 E CA 1.562 57.952 56.400 -0.018 0.000 0.801 207 E CB -0.231 29.474 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.092 120.637 120.570 -0.041 0.000 3.001 208 I HA -0.132 4.038 4.170 -0.000 0.000 0.268 208 I C 1.996 177.983 176.117 -0.217 0.000 1.267 208 I CA 0.191 61.448 61.300 -0.071 0.000 1.472 208 I CB 0.200 38.212 38.000 0.019 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.069 120.812 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 209 V C 2.564 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.016 64.067 62.300 -0.414 0.000 1.064 209 V CB -0.579 30.903 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.359 120.042 120.500 -0.165 0.000 2.092 210 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.839 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 0.140 120.483 120.400 -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 0.521 54.489 54.000 -0.054 0.000 0.865 211 D CB 0.182 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 0.735 121.118 120.570 -0.312 0.000 2.193 212 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 212 I C 2.693 178.741 176.117 -0.115 0.000 1.084 212 I CA 0.740 61.818 61.300 -0.370 0.000 1.365 212 I CB -0.235 37.473 38.000 -0.485 0.000 1.064 212 I HN -0.071 nan 8.210 nan 0.000 0.410 213 K N 1.198 121.555 120.400 -0.071 0.000 2.034 213 K HA -0.285 4.035 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 2.175 58.498 56.287 0.059 0.000 0.931 213 K CB -0.119 32.420 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.158 120.409 120.200 0.085 0.000 2.031 214 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 214 E C 2.202 178.871 176.600 0.115 0.000 0.994 214 E CA 1.512 57.961 56.400 0.080 0.000 0.800 214 E CB 0.021 29.738 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.825 120.400 0.112 0.000 2.025 215 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 215 K C 2.142 178.858 176.600 0.194 0.000 1.049 215 K CA 0.971 57.348 56.287 0.150 0.000 0.933 215 K CB 0.028 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 0.249 121.570 121.223 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 -0.423 54.500 54.840 0.140 0.000 0.857 216 L CB 0.270 42.363 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.612 120.080 119.300 0.279 0.000 2.644 217 C HA 0.268 4.728 4.460 -0.000 0.000 0.417 217 C C -0.009 175.383 174.990 0.671 0.000 1.304 217 C CA -0.130 59.111 59.018 0.372 0.000 2.035 217 C CB -0.396 27.505 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.621 121.049 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 218 Y C -0.064 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.122 57.115 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 2.727 122.777 119.914 0.227 0.000 2.349 219 V HA 0.670 4.790 4.120 -0.000 0.000 0.284 219 V C -0.088 175.829 176.094 -0.295 0.000 1.014 219 V CA -1.059 61.328 62.300 0.144 0.000 0.826 219 V CB 0.869 32.817 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.053 128.388 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 220 A C -0.140 176.741 177.584 -1.171 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.896 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 -0.096 120.762 121.223 -0.608 0.000 2.292 221 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 221 L C -0.029 176.621 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.598 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 1.787 122.012 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.000 0.000 0.239 222 D C 0.138 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.559 54.457 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.696 120.542 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 223 F C 2.242 177.999 175.800 -0.072 0.000 1.111 223 F CA 1.359 59.254 58.000 -0.175 0.000 1.445 223 F CB -0.078 38.887 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.639 120.200 0.117 0.000 2.001 224 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 224 E C 0.817 177.451 176.600 0.058 0.000 1.002 224 E CA 1.249 57.698 56.400 0.082 0.000 0.819 224 E CB -0.285 29.437 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.819 119.526 118.700 0.011 0.000 2.597 225 N HA -0.011 4.729 4.740 -0.000 0.000 0.269 225 N C 0.077 175.572 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.003 0.000 0.947 225 N CB 0.910 39.390 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -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 -0.129 0.000 1.143 226 E CB 0.255 29.647 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.515 120.269 119.600 0.256 0.000 2.099 227 M HA 0.053 4.533 4.480 -0.000 0.000 0.262 227 M C 2.251 178.659 176.300 0.181 0.000 1.067 227 M CA 1.673 57.174 55.300 0.335 0.000 1.124 227 M CB -1.249 31.508 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.375 122.820 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 2.629 54.709 52.037 0.072 0.000 0.633 228 A CB -1.328 17.700 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.417 115.015 114.554 0.073 0.000 2.746 229 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.594 63.735 62.100 0.069 0.000 1.142 229 T CB -0.606 68.295 68.868 0.055 0.000 0.866 229 T HN 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.804 124.715 122.820 0.151 0.000 1.917 230 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.015 54.142 52.037 0.149 0.000 0.633 230 A CB -1.248 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.644 122.220 122.820 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 1.974 54.039 52.037 0.046 0.000 0.620 231 A CB -0.904 18.122 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.133 115.589 115.700 0.037 0.000 2.442 232 S HA -0.003 4.467 4.470 -0.000 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.465 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.934 117.656 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.000 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.913 62.303 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.683 117.406 115.700 0.039 0.000 2.671 234 S HA 0.644 5.114 4.470 -0.000 0.000 0.272 234 S C 0.855 175.475 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.117 64.341 63.200 0.039 0.000 1.077 234 S HN 1.165 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 0.980 175.598 174.600 0.030 0.000 1.416 235 S CA -0.385 57.831 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 -2.111 119.136 121.223 0.039 0.000 2.354 236 L HA 0.392 4.732 4.340 -0.000 0.000 0.212 236 L C 0.745 177.631 176.870 0.027 0.000 1.091 236 L CA -0.057 54.812 54.840 0.047 0.000 0.828 236 L CB -0.444 41.670 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.248 122.465 120.200 0.027 0.000 2.459 237 E HA 0.026 4.376 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 0.653 57.064 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 0.079 nan 8.360 nan 0.000 0.448 238 K N 0.714 121.121 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 -0.000 0.000 0.253 238 K C -1.319 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.600 34.093 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.980 118.715 115.700 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 0.169 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.071 123.363 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.967 4.550 -0.000 0.000 0.337 240 Y C -0.014 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.914 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.569 125.596 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 241 E C -0.928 175.581 176.600 -0.152 0.000 1.016 241 E CA -0.535 55.769 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.065 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 -0.606 54.327 54.840 0.155 0.000 0.841 242 L CB -0.127 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.539 176.772 177.300 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 31.595 31.700 0.050 0.000 0.783 244 D N -2.229 118.182 120.400 0.018 0.000 2.560 244 D HA 0.103 4.743 4.640 -0.000 0.000 0.277 244 D C 1.640 177.939 176.300 -0.002 0.000 1.194 244 D CA -0.208 53.796 54.000 0.006 0.000 1.092 244 D CB -0.138 40.667 40.800 0.008 0.000 1.169 244 D HN -0.035 nan 8.370 nan 0.000 0.607 245 G N -0.883 107.915 108.800 -0.003 0.000 2.414 245 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 245 G HA3 -0.231 3.729 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 0.190 45.286 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.300 121.103 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.323 246 Q C 0.570 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.059 27.680 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.307 121.232 119.914 0.018 0.000 2.409 247 V HA 0.188 4.308 4.120 -0.000 0.000 0.270 247 V C 0.617 176.732 176.094 0.036 0.000 1.019 247 V CA -0.294 62.022 62.300 0.027 0.000 1.066 247 V CB 0.098 31.934 31.823 0.021 0.000 1.021 247 V HN 0.420 nan 8.190 nan 0.000 0.476 248 I N 4.658 125.240 120.570 0.020 0.000 2.440 248 I HA 0.506 4.676 4.170 -0.000 0.000 0.294 248 I C 0.530 176.669 176.117 0.037 0.000 0.995 248 I CA 0.287 61.542 61.300 -0.074 0.000 1.306 248 I CB 1.800 39.643 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.159 121.794 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.553 69.498 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.312 124.933 120.570 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 1.861 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 3.906 112.704 108.800 -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 1.320 119.953 118.700 -0.111 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 -0.605 0.000 1.043 252 N CA 1.094 53.967 53.050 -0.295 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.203 122.181 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.014 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 1.029 57.246 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 0.654 121.039 120.500 -0.191 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.000 0.000 0.259 254 R C 2.125 178.482 176.300 0.095 0.000 1.154 254 R CA 2.536 58.602 56.100 -0.058 0.000 0.976 254 R CB -0.364 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 -2.216 117.838 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 0.000 0.000 0.306 255 F C 1.477 177.369 175.800 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 0.046 120.502 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 256 R C 2.166 178.648 176.300 0.304 0.000 1.092 256 R CA 1.211 57.374 56.100 0.105 0.000 0.989 256 R CB -1.072 29.210 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.429 120.842 119.300 0.188 0.000 2.508 257 C HA 0.045 4.505 4.460 -0.000 0.000 0.280 257 C C -0.606 174.375 174.990 -0.015 0.000 1.262 257 C CA 0.491 59.642 59.018 0.223 0.000 1.706 257 C CB -0.829 26.958 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 1.264 178.514 177.300 -0.083 0.000 1.156 258 P CA 1.146 64.094 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.197 31.700 -0.361 0.000 0.802 259 E N -0.716 119.322 120.200 -0.270 0.000 2.331 259 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 259 E C 1.089 177.260 176.600 -0.714 0.000 1.008 259 E CA 1.117 57.131 56.400 -0.643 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.224 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.829 115.017 114.554 -0.610 0.000 2.821 260 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.746 62.460 62.100 -0.643 0.000 1.139 260 T CB -0.117 68.459 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.280 120.691 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 261 L C 1.958 178.464 176.870 -0.607 0.000 1.100 261 L CA 1.283 55.827 54.840 -0.495 0.000 0.765 261 L CB -0.490 41.219 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.055 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 -0.000 0.000 0.290 262 F C 0.832 176.600 175.800 -0.054 0.000 1.115 262 F CA -0.042 57.973 58.000 0.024 0.000 1.445 262 F CB 0.069 39.074 39.000 0.007 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.075 119.782 119.800 -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 -1.594 54.070 55.803 -0.233 0.000 0.736 263 Q CB 1.606 30.090 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 0.759 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.522 114.181 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.929 59.176 58.200 0.078 0.000 0.972 265 S CB -1.572 61.689 63.200 0.103 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.352 122.217 119.950 -0.140 0.000 2.333 266 F HA 0.192 4.719 4.527 -0.000 0.000 0.300 266 F C 1.640 177.298 175.800 -0.236 0.000 1.083 266 F CA -0.247 57.633 58.000 -0.201 0.000 1.395 266 F CB -0.488 38.271 39.000 -0.401 0.000 1.056 266 F HN 0.386 nan 8.300 nan 0.000 0.529 267 I N -4.207 116.346 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 -0.000 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.092 61.361 61.300 -0.050 0.000 1.078 267 I CB 0.221 38.141 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 268 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 268 G C 0.102 174.997 174.900 -0.010 0.000 1.012 268 G CA 0.405 45.507 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 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 270 E C 0.661 177.247 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 56.400 -0.017 0.000 0.874 270 E CB 0.210 29.903 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 0.365 4.835 4.470 -0.000 0.000 0.266 271 S C 0.617 175.189 174.600 -0.047 0.000 1.354 271 S CA -0.287 57.884 58.200 -0.048 0.000 1.008 271 S CB 1.334 64.493 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.390 124.179 122.820 -0.051 0.000 2.310 272 A HA 0.665 4.985 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 -0.167 51.834 52.037 -0.060 0.000 0.804 272 A CB -0.583 18.380 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 0.659 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.488 44.553 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.260 120.570 -0.090 0.000 2.242 274 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 274 I C 2.811 178.959 176.117 0.052 0.000 0.998 274 I CA 2.551 63.830 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 0.775 nan 8.210 nan 0.000 0.415 275 H N -0.567 118.624 119.070 0.202 0.000 2.395 275 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 275 H C 1.890 177.316 175.328 0.164 0.000 1.070 275 H CA 1.501 57.675 56.048 0.210 0.000 1.356 275 H CB -0.760 29.151 29.762 0.248 0.000 1.401 275 H HN 0.509 nan 8.280 nan 0.000 0.524 276 E N 0.402 120.187 120.200 -0.692 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 276 E C 1.952 178.529 176.600 -0.038 0.000 0.982 276 E CA 1.297 57.525 56.400 -0.287 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.235 114.738 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.255 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 1.378 63.463 62.100 -0.026 0.000 1.139 277 T CB -0.233 68.600 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.545 114.554 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 1.545 63.678 62.100 0.054 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.984 122.284 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 279 Y C 2.142 178.036 175.900 -0.010 0.000 1.136 279 Y CA 1.519 59.633 58.100 0.022 0.000 1.147 279 Y CB -0.546 37.963 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.947 117.813 118.700 0.100 0.000 2.223 280 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 280 N C 1.997 177.450 175.510 -0.095 0.000 1.016 280 N CA 1.010 54.061 53.050 0.002 0.000 0.863 280 N CB -0.258 38.266 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.640 116.287 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 281 S C 1.824 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.895 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.308 120.735 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 282 I C 1.836 177.766 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.147 61.300 -0.335 0.000 1.368 282 I CB -0.185 37.475 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.175 119.546 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.453 4.480 -0.000 0.000 0.227 283 M C 1.493 177.723 176.300 -0.117 0.000 1.120 283 M CA 1.089 56.238 55.300 -0.251 0.000 1.034 283 M CB -0.376 32.044 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.663 118.680 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 284 K C -0.081 176.530 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.476 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 1.196 120.482 119.300 -0.024 0.000 2.325 285 C HA 0.190 4.650 4.460 -0.000 0.000 0.370 285 C C 0.404 175.390 174.990 -0.007 0.000 1.217 285 C CA -0.982 58.039 59.018 0.005 0.000 2.254 285 C CB 1.048 28.763 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.125 120.520 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 286 D C 0.859 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.052 53.928 54.000 -0.034 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 1.850 177.974 176.117 0.013 0.000 1.097 287 I CA 1.250 62.550 61.300 -0.000 0.000 1.363 287 I CB -0.544 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.880 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 288 D C 2.200 178.516 176.300 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 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.918 118.653 120.570 0.002 0.000 3.603 289 I HA 0.085 4.255 4.170 -0.000 0.000 0.297 289 I C 1.866 178.022 176.117 0.065 0.000 1.269 289 I CA 0.028 61.361 61.300 0.055 0.000 1.361 289 I CB 0.069 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.533 123.058 120.500 0.040 0.000 2.152 290 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 290 R C 2.083 178.484 176.300 0.168 0.000 1.117 290 R CA 1.345 57.467 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 0.840 121.345 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 291 K C 0.913 177.618 176.600 0.176 0.000 1.050 291 K CA 1.367 57.778 56.287 0.206 0.000 0.945 291 K CB -0.070 32.506 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.373 121.851 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 292 D C 2.088 178.434 176.300 0.078 0.000 0.985 292 D CA 0.813 54.875 54.000 0.104 0.000 0.826 292 D CB -0.127 40.748 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.373 121.619 121.223 0.038 0.000 2.043 293 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 293 L C 2.324 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.215 40.765 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.579 120.300 0.037 0.000 2.293 294 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.953 59.077 58.100 0.041 0.000 1.202 294 Y CB -0.529 37.957 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.743 122.190 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 -0.000 0.000 0.227 295 A C 0.392 178.022 177.584 0.077 0.000 1.259 295 A CA 0.138 52.245 52.037 0.117 0.000 0.870 295 A CB -0.380 18.673 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.528 119.270 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 296 N C -1.473 174.055 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.389 38.891 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.587 119.313 118.700 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 0.946 39.474 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.941 123.869 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 298 V C 0.182 176.288 176.094 0.019 0.000 1.042 298 V CA -0.485 61.825 62.300 0.017 0.000 0.928 298 V CB 1.415 33.245 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.637 124.248 119.600 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 0.285 55.594 55.300 0.017 0.000 1.016 299 M CB 1.840 34.453 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.139 117.842 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 -0.000 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.265 57.933 58.200 -0.003 0.000 0.843 300 S CB 1.879 65.087 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.183 108.599 108.800 -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 0.624 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.663 nan 8.290 nan 0.000 0.654 302 G N -0.311 108.428 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 302 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.219 302 G C 1.740 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.360 47.368 45.100 -0.154 0.000 0.763 302 G HN 1.322 nan 8.290 nan 0.000 0.561 303 T N 0.532 114.980 114.554 -0.177 0.000 3.118 303 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 303 T C 2.378 176.923 174.700 -0.258 0.000 1.139 303 T CA 1.553 63.508 62.100 -0.241 0.000 1.085 303 T CB -0.219 68.625 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.814 113.643 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 304 T C 1.615 176.247 174.700 -0.112 0.000 1.077 304 T CA -0.136 61.921 62.100 -0.073 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.267 119.709 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.698 4.480 -0.000 0.000 0.258 305 M C -0.327 175.871 176.300 -0.171 0.000 1.119 305 M CA 0.093 55.264 55.300 -0.215 0.000 1.111 305 M CB -0.720 31.735 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.152 122.456 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.544 4.550 -0.000 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.711 56.402 58.100 0.022 0.000 1.634 306 Y CB -1.356 37.154 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.011 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.584 64.579 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.988 31.700 -0.426 0.000 0.806 308 G N 2.299 111.029 108.800 -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 0.715 175.591 174.900 -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 -0.093 120.505 120.570 0.047 0.000 2.406 309 I HA 0.273 4.443 4.170 -0.000 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.047 63.441 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.309 123.162 122.820 0.055 0.000 1.872 310 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 310 A C 1.986 179.575 177.584 0.008 0.000 1.187 310 A CA 1.857 53.917 52.037 0.039 0.000 0.614 310 A CB -0.741 18.267 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.523 119.857 120.400 -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 0.880 54.840 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 -0.143 0.000 2.073 312 R HA -0.046 4.294 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 0.694 56.635 56.100 -0.265 0.000 0.952 312 R CB -0.421 29.639 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.604 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 313 M C 2.062 178.395 176.300 0.054 0.000 1.063 313 M CA 1.279 56.632 55.300 0.088 0.000 1.114 313 M CB -0.679 32.028 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.380 120.190 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 314 Q C 1.919 177.913 176.000 -0.009 0.000 0.986 314 Q CA 1.397 57.208 55.803 0.012 0.000 0.843 314 Q CB -0.088 28.644 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.430 120.797 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.364 56.604 56.287 -0.078 0.000 0.966 315 K CB 0.179 32.611 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.723 120.863 120.200 -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 0.967 57.303 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 -1.163 119.465 120.570 0.096 0.000 3.030 317 I HA -0.039 4.131 4.170 -0.000 0.000 0.270 317 I C 2.192 178.364 176.117 0.092 0.000 1.211 317 I CA 0.944 62.343 61.300 0.164 0.000 1.479 317 I CB -0.527 37.642 38.000 0.283 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.919 115.490 114.554 0.030 0.000 2.684 318 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 318 T C 1.929 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.372 63.461 62.100 -0.019 0.000 1.148 318 T CB -0.791 68.059 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.032 122.831 122.820 -0.035 0.000 2.255 319 A HA 0.482 4.802 4.320 -0.000 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.306 52.314 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.266 19.000 -0.057 0.000 0.794 319 A HN 0.580 nan 8.150 nan 0.000 0.481 320 L N -2.179 119.009 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 320 L C 1.174 178.020 176.870 -0.040 0.000 1.100 320 L CA 0.224 54.967 54.840 -0.162 0.000 0.919 320 L CB 0.250 42.087 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.888 123.739 122.820 0.052 0.000 2.340 321 A HA 0.512 4.832 4.320 -0.000 0.000 0.268 321 A C -2.322 175.227 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.013 0.000 0.803 321 A CB -0.331 18.458 19.000 -0.351 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.116 nan 4.420 nan 0.000 0.263 322 P C 0.632 177.887 177.300 -0.075 0.000 1.195 322 P CA 0.175 63.253 63.100 -0.036 0.000 0.762 322 P CB 0.710 32.406 31.700 -0.007 0.000 0.799 323 S N 1.427 117.096 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.000 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.772 59.940 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.213 63.200 -0.035 0.000 0.762 323 S HN 0.691 nan 8.310 nan 0.000 0.510 324 T N -0.990 113.537 114.554 -0.045 0.000 3.098 324 T HA 0.153 4.503 4.350 -0.000 0.000 0.266 324 T C 0.411 175.083 174.700 -0.046 0.000 1.145 324 T CA 0.369 62.449 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 1.632 121.177 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.000 0.000 0.329 325 M C -0.341 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.053 325 M CB 1.588 33.996 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.177 123.546 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 -0.000 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.746 124.323 120.570 0.012 0.000 2.488 327 I HA 0.339 4.509 4.170 -0.000 0.000 0.299 327 I C -0.522 175.640 176.117 0.074 0.000 0.984 327 I CA -0.170 61.173 61.300 0.072 0.000 1.250 327 I CB 1.461 39.482 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.407 126.866 120.400 0.097 0.000 2.635 328 K HA 0.393 4.713 4.320 -0.000 0.000 0.266 328 K C -1.883 174.757 176.600 0.065 0.000 1.033 328 K CA -0.461 55.864 56.287 0.065 0.000 0.919 328 K CB 0.870 33.401 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.661 120.570 0.054 0.000 2.282 329 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.090 329 I CA -0.743 60.587 61.300 0.051 0.000 1.231 329 I CB -0.015 38.019 38.000 0.056 0.000 1.434 329 I HN 0.472 nan 8.210 nan 0.000 0.487 330 I N 5.286 125.873 120.570 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 61.472 61.300 0.015 0.000 1.345 330 I CB 1.330 39.337 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.729 130.553 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 -0.000 0.000 0.305 331 A C -2.552 175.026 177.584 -0.011 0.000 1.213 331 A CA -1.220 50.816 52.037 -0.001 0.000 0.745 331 A CB -0.180 18.821 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.733 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.232 61.859 63.100 -0.016 0.000 0.795 332 P CB 0.840 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.480 64.560 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 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 -0.074 4.276 4.350 -0.000 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.033 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.336 122.791 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.000 0.000 0.253 335 R C 1.549 177.776 176.300 -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 -0.607 119.637 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 336 K C 0.186 176.561 176.600 -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 0.776 121.095 120.300 0.032 0.000 2.696 337 Y HA 0.351 4.901 4.550 -0.000 0.000 0.260 337 Y C 1.503 177.484 175.900 0.135 0.000 1.165 337 Y CA -1.357 56.797 58.100 0.090 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 1.913 60.183 58.200 0.116 0.000 1.042 338 S CB -0.439 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 -0.042 119.951 119.914 0.132 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 2.232 64.599 62.300 0.112 0.000 1.030 339 V CB -0.728 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 0.077 121.415 121.300 0.065 0.000 2.381 340 W HA -0.089 4.571 4.660 0.000 0.000 0.301 340 W C 2.248 178.785 176.519 0.029 0.000 1.205 340 W CA 1.541 58.908 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.220 120.936 120.570 0.243 0.000 2.315 341 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 341 I C 2.616 178.701 176.117 -0.053 0.000 1.117 341 I CA 1.443 62.826 61.300 0.139 0.000 1.404 341 I CB -1.176 36.954 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.468 109.255 108.800 -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 1.686 176.561 174.900 -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 0.106 108.779 108.800 -0.211 0.000 2.408 343 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 343 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 343 G C 2.017 176.656 174.900 -0.435 0.000 1.156 343 G CA 1.324 46.219 45.100 -0.342 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.047 115.415 115.700 -0.553 0.000 2.368 344 S HA -0.057 4.413 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 1.008 58.929 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.503 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 2.321 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.109 62.370 61.300 -0.066 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.107 122.290 121.223 -0.067 0.000 2.013 346 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.372 57.032 54.840 -0.300 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.467 120.979 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 347 A C 2.322 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.231 52.941 52.037 -0.545 0.000 0.683 347 A CB -0.752 18.091 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.826 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.682 4.470 -0.000 0.000 0.220 348 S C 0.721 175.356 174.600 0.058 0.000 0.997 348 S CA -0.301 57.926 58.200 0.045 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.084 124.320 121.223 0.022 0.000 2.514 349 L HA 0.107 4.447 4.340 -0.000 0.000 0.280 349 L C 1.343 178.275 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.344 42.425 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.596 117.342 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.886 60.128 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 -0.759 113.833 114.554 0.063 0.000 3.107 351 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 351 T C 1.063 175.772 174.700 0.015 0.000 1.096 351 T CA -0.139 61.981 62.100 0.034 0.000 1.012 351 T CB -0.305 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 1.817 121.687 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.749 4.527 -0.000 0.000 0.297 352 F C 2.403 178.039 175.800 -0.272 0.000 1.124 352 F CA 0.113 57.938 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.645 39.000 -0.397 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.698 120.486 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 353 Q C 1.774 177.779 176.000 0.009 0.000 0.987 353 Q CA 1.871 57.770 55.803 0.160 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 -0.990 118.743 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.272 4.340 -0.000 0.000 0.212 354 Q C 1.076 176.941 176.000 -0.224 0.000 0.970 354 Q CA 0.593 56.327 55.803 -0.116 0.000 0.941 354 Q CB -0.174 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.354 nan 8.270 nan 0.000 0.518 355 M N -1.312 117.967 119.600 -0.535 0.000 2.382 355 M HA 0.196 4.676 4.480 -0.000 0.000 0.247 355 M C -0.436 175.573 176.300 -0.485 0.000 1.104 355 M CA -0.164 54.795 55.300 -0.568 0.000 1.030 355 M CB 0.176 32.281 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.955 122.963 121.300 -0.486 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 0.036 0.000 1.382 356 W CA -0.543 56.710 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 4.673 125.519 120.570 0.460 0.000 2.436 357 I HA 0.010 4.180 4.170 -0.000 0.000 0.289 357 I C 1.034 177.399 176.117 0.413 0.000 1.083 357 I CA -0.283 61.240 61.300 0.373 0.000 1.372 357 I CB -0.734 37.505 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.242 117.916 114.554 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 -0.833 61.327 62.100 0.100 0.000 1.041 358 T CB 1.364 70.258 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.570 120.826 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 359 K C 2.040 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.297 57.359 56.287 -0.376 0.000 0.931 359 K CB -0.559 31.859 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.153 120.891 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 360 Q C 1.951 177.909 176.000 -0.071 0.000 0.985 360 Q CA 1.978 57.741 55.803 -0.068 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.375 119.797 120.200 -0.046 0.000 2.086 361 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 361 E C 1.768 178.352 176.600 -0.027 0.000 1.012 361 E CA 1.850 58.239 56.400 -0.017 0.000 0.812 361 E CB -0.434 29.288 29.700 0.036 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.673 121.819 120.300 -0.257 0.000 2.109 362 Y HA -0.206 4.344 4.550 -0.000 0.000 0.285 362 Y C 1.772 177.562 175.900 -0.184 0.000 1.131 362 Y CA 1.854 59.787 58.100 -0.278 0.000 1.121 362 Y CB -0.335 37.722 38.460 -0.672 0.000 0.987 362 Y HN 0.009 nan 8.280 nan 0.000 0.495 363 D N 0.068 120.304 120.400 -0.272 0.000 2.271 363 D HA -0.182 4.458 4.640 -0.000 0.000 0.207 363 D C 1.738 177.900 176.300 -0.231 0.000 0.983 363 D CA 1.679 55.513 54.000 -0.277 0.000 0.878 363 D CB -0.083 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 -0.513 119.582 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 364 E C 1.621 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.373 56.699 56.400 -0.124 0.000 0.851 364 E CB 0.397 30.050 29.700 -0.078 0.000 0.804 364 E HN 0.135 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.808 4.320 -0.000 0.000 0.228 365 A C 0.950 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.542 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.294 19.286 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.358 108.311 108.800 -0.219 0.000 2.829 366 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.628 366 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.628 366 G C -1.608 173.330 174.900 0.064 0.000 1.412 366 G CA -0.268 44.699 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.002 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 1.569 64.919 63.100 0.416 0.000 0.783 367 P CB 0.049 31.931 31.700 0.304 0.000 0.771 368 S N -0.638 115.170 115.700 0.181 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 1.122 59.425 58.200 0.172 0.000 1.024 368 S CB -1.037 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.605 120.570 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 1.611 62.991 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 -0.491 119.528 119.914 0.176 0.000 2.951 370 V HA -0.191 3.929 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 1.649 64.025 62.300 0.126 0.000 1.109 370 V CB -0.886 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 1.499 120.602 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 371 H C 1.399 176.738 175.328 0.020 0.000 1.092 371 H CA 1.543 57.612 56.048 0.035 0.000 1.309 371 H CB -0.167 29.625 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535