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 1o1c_1_1 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 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.114 4.350 -0.001 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.709 59.072 56.400 -0.063 0.000 0.902 2 E CB -0.206 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.149 118.214 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 -0.001 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.140 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.228 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 4 E C 1.354 178.001 176.600 0.079 0.000 0.994 4 E CA 2.189 58.629 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.973 112.614 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 -0.001 0.000 0.262 5 T C 1.970 176.766 174.700 0.158 0.000 1.043 5 T CA 1.446 63.584 62.100 0.063 0.000 1.140 5 T CB -0.627 68.243 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.218 116.855 114.554 0.139 0.000 3.035 6 T HA 0.386 4.736 4.350 -0.001 0.000 0.268 6 T C 1.033 175.915 174.700 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 1.748 124.689 122.820 0.202 0.000 2.409 7 A HA 0.579 4.898 4.320 -0.001 0.000 0.262 7 A C 0.058 177.755 177.584 0.188 0.000 1.113 7 A CA -0.394 51.743 52.037 0.168 0.000 0.790 7 A CB 0.035 19.190 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.372 123.654 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 -0.001 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 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 1.278 121.183 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.001 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 -0.076 0.000 0.856 9 V CB 1.908 33.407 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.423 123.776 119.300 0.088 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.001 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.460 58.644 59.018 0.143 0.000 1.450 10 C CB 0.261 28.036 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.339 120.400 0.218 0.000 2.412 11 D HA 0.269 4.908 4.640 -0.001 0.000 0.224 11 D C -0.291 176.059 176.300 0.084 0.000 1.093 11 D CA 0.097 54.197 54.000 0.166 0.000 0.850 11 D CB 0.539 41.492 40.800 0.255 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.899 121.645 118.700 0.077 0.000 2.408 12 N HA 0.429 5.169 4.740 -0.001 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.228 52.832 53.050 0.017 0.000 0.952 12 N CB 1.797 40.321 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.052 108.823 108.800 -0.049 0.000 2.644 13 G HA2 0.264 4.224 3.960 -0.001 0.000 0.307 13 G HA3 0.264 4.224 3.960 -0.001 0.000 0.307 13 G C 0.485 175.363 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.820 114.875 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.431 59.630 58.200 -0.003 0.000 0.965 14 S CB 0.055 63.236 63.200 -0.031 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.070 108.897 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 -0.001 0.000 0.201 15 G HA3 0.363 4.323 3.960 -0.001 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.207 122.406 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.001 0.000 0.269 16 L C -0.355 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.166 53.607 54.840 -0.113 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.165 121.818 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 -0.001 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 1.800 33.049 31.823 -0.957 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.942 123.242 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.001 0.000 0.259 18 K C -0.482 176.035 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.766 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.001 0.000 0.290 19 A C -0.580 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.685 20.698 19.000 0.021 0.000 1.290 19 A HN 0.785 nan 8.150 nan 0.000 0.414 20 G N -1.323 107.493 108.800 0.025 0.000 2.352 20 G HA2 0.503 4.463 3.960 -0.001 0.000 0.283 20 G HA3 0.503 4.463 3.960 -0.001 0.000 0.283 20 G C -1.665 173.146 174.900 -0.149 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.056 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.520 119.950 0.334 0.000 2.443 21 F HA 0.700 5.226 4.527 -0.001 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.064 41.143 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.980 124.924 122.820 0.207 0.000 2.520 22 A HA 0.463 4.782 4.320 -0.001 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.933 53.003 52.037 0.055 0.000 0.761 22 A CB -0.673 18.356 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.205 111.061 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.202 23 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.412 121.965 120.400 0.254 0.000 2.364 24 D HA 0.251 4.890 4.640 -0.001 0.000 0.236 24 D C 0.594 177.075 176.300 0.302 0.000 1.221 24 D CA 0.160 54.324 54.000 0.273 0.000 0.891 24 D CB 0.644 41.650 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.796 119.732 120.400 0.214 0.000 2.333 25 D HA 0.176 4.816 4.640 -0.001 0.000 0.208 25 D C 0.178 176.617 176.300 0.232 0.000 0.984 25 D CA 0.488 54.605 54.000 0.196 0.000 0.873 25 D CB 0.685 41.553 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.925 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.001 0.000 0.293 26 A C -2.714 174.417 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.558 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 0.172 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.105 62.270 63.100 -1.557 0.000 0.763 27 P CB 0.892 31.634 31.700 -1.596 0.000 0.810 28 R N 3.294 123.525 120.500 -0.448 0.000 2.148 28 R HA 0.113 4.452 4.340 -0.001 0.000 0.223 28 R C 0.394 176.605 176.300 -0.148 0.000 1.088 28 R CA 1.089 57.086 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.445 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.001 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 1.912 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 2.726 122.706 119.914 0.110 0.000 2.623 30 V HA 0.817 4.937 4.120 -0.001 0.000 0.304 30 V C -0.965 175.297 176.094 0.281 0.000 1.054 30 V CA -0.483 61.853 62.300 0.061 0.000 0.882 30 V CB 0.865 32.674 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.583 123.516 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 31 F C -3.138 172.644 175.800 -0.030 0.000 1.132 31 F CA -2.417 55.573 58.000 -0.017 0.000 0.957 31 F CB 1.336 40.339 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.111 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 2.342 117.934 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.732 4.470 -0.001 0.000 0.195 33 S C 0.331 174.723 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.482 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.730 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 -0.001 0.000 0.310 34 I C -0.478 175.506 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.175 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.558 121.362 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 -0.001 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.742 33.509 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 -0.001 0.000 0.326 36 G HA3 0.705 4.665 3.960 -0.001 0.000 0.326 36 G C -0.826 174.111 174.900 0.063 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 2.274 122.796 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.001 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.890 32.191 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 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 0.123 63.254 63.100 0.051 0.000 0.763 38 P CB 0.774 32.537 31.700 0.105 0.000 0.790 39 R N 2.027 122.483 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 -0.001 0.000 0.224 39 R C 0.240 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.052 56.992 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.139 117.942 119.070 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 1.191 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.114 121.000 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.926 4.340 -0.001 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.759 55.803 0.086 0.000 0.915 41 Q CB 1.702 30.474 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.266 108.573 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.360 3.960 -0.001 0.000 0.293 42 G HA3 0.401 4.360 3.960 -0.001 0.000 0.293 42 G C -1.408 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.790 117.152 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.001 0.000 0.310 43 V C 0.016 176.139 176.094 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 1.480 121.117 119.600 0.061 0.000 2.291 44 M HA 0.458 4.938 4.480 -0.001 0.000 0.324 44 M C -0.037 176.285 176.300 0.035 0.000 1.148 44 M CA -0.653 54.675 55.300 0.047 0.000 1.104 44 M CB 1.330 33.967 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.516 122.445 119.914 0.025 0.000 2.434 45 V HA 0.256 4.376 4.120 -0.001 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.687 63.999 62.300 0.020 0.000 1.089 45 V CB -0.351 31.480 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.470 113.281 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.235 46 G C -0.118 174.794 174.900 0.020 0.000 0.997 46 G CA 0.206 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.002 120.619 119.600 0.027 0.000 2.494 47 M HA 0.682 5.161 4.480 -0.001 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.496 55.812 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.099 108.707 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 -0.001 0.000 0.304 48 G HA3 0.320 4.280 3.960 -0.001 0.000 0.304 48 G C -0.815 174.087 174.900 0.004 0.000 1.210 48 G CA -0.609 44.493 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.210 120.010 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.411 4.340 -0.001 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.815 56.618 55.803 -0.001 0.000 0.923 49 Q CB 0.865 29.603 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.703 123.070 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.001 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.168 0.000 0.801 50 K CB 1.310 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.725 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.001 0.000 0.207 51 D C 0.273 176.522 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.001 0.000 0.269 52 S C -2.244 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.215 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.491 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.273 4.550 -0.001 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.877 121.757 119.914 -0.058 0.000 2.841 54 V HA 0.797 4.916 4.120 -0.001 0.000 0.310 54 V C 0.319 176.246 176.094 -0.277 0.000 1.090 54 V CA -0.252 61.914 62.300 -0.222 0.000 0.930 54 V CB 1.320 32.915 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.933 112.667 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.274 55 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.078 45.100 0.044 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 0.110 4.750 4.640 -0.001 0.000 0.201 56 D C 2.197 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.316 55.312 54.000 -0.005 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.160 120.345 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 57 E C 1.983 178.494 176.600 -0.148 0.000 0.990 57 E CA 0.648 57.024 56.400 -0.040 0.000 0.821 57 E CB 0.009 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.602 123.371 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.051 53.021 52.037 -0.112 0.000 0.645 58 A CB -0.162 18.798 19.000 -0.067 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 -0.116 4.223 4.340 -0.001 0.000 0.198 59 Q C 2.337 178.295 176.000 -0.070 0.000 0.971 59 Q CA 2.432 58.195 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.347 115.307 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 60 S C 1.260 175.797 174.600 -0.106 0.000 1.022 60 S CA 1.157 59.311 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.250 121.546 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.001 0.000 0.210 61 K C 1.688 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.487 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.330 120.110 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 62 R C 1.802 178.079 176.300 -0.039 0.000 1.117 62 R CA 1.496 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.614 29.661 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.457 111.238 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.219 63 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.219 63 G C 1.472 176.379 174.900 0.011 0.000 1.127 63 G CA 0.929 46.025 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.179 118.390 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 -0.001 0.000 0.337 64 I C -0.148 175.986 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.179 38.210 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.585 121.804 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 -0.001 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 2.032 44.079 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.164 114.381 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.909 4.350 -0.001 0.000 0.290 66 T C -0.229 174.462 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.685 69.543 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.455 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 67 L C 0.437 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.494 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 2.972 123.332 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.001 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.255 34.742 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.224 122.469 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.001 0.000 0.344 69 Y C -1.667 174.144 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.930 39.319 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 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 1.432 64.427 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 0.201 120.690 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.001 0.000 0.280 71 I C 0.255 176.307 176.117 -0.109 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.248 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 6.026 126.151 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.001 0.000 0.281 72 E C -0.399 176.134 176.600 -0.112 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.144 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.100 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.159 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.251 74 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.251 74 G C 0.276 175.201 174.900 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 1.627 122.216 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 75 I C 0.982 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.599 59.705 61.300 0.005 0.000 1.265 75 I CB 1.258 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.633 126.081 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.194 4.170 -0.001 0.000 0.289 76 I C 1.313 177.140 176.117 -0.484 0.000 1.083 76 I CA 0.408 61.413 61.300 -0.491 0.000 1.372 76 I CB 0.525 37.942 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.894 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.001 0.000 0.250 77 T C 0.601 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.472 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 78 N C -0.598 174.732 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.742 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 -0.000 0.000 0.264 79 W C 1.975 178.499 176.519 0.008 0.000 1.264 79 W CA 0.107 57.454 57.345 0.004 0.000 1.306 79 W CB 0.233 29.726 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.619 121.113 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 80 D C 1.076 177.399 176.300 0.038 0.000 0.980 80 D CA 1.530 55.591 54.000 0.101 0.000 0.831 80 D CB -0.207 40.637 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.010 120.377 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.487 54.441 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.472 119.932 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.433 4.480 -0.001 0.000 0.264 82 M C 1.878 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.322 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.968 120.200 0.004 0.000 2.160 83 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.351 58.009 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 0.198 120.698 120.400 0.165 0.000 2.026 84 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 84 K C 2.209 178.903 176.600 0.158 0.000 1.048 84 K CA 1.606 57.978 56.287 0.142 0.000 0.929 84 K CB -0.125 32.390 32.500 0.024 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.304 120.264 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.883 4.170 -0.001 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 -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.845 122.155 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.626 58.764 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.403 117.870 119.070 0.338 0.000 2.319 87 H HA -0.265 4.290 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 -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.658 119.070 0.375 0.000 2.352 88 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 88 H C 2.048 177.420 175.328 0.074 0.000 1.097 88 H CA 2.340 58.516 56.048 0.214 0.000 1.311 88 H CB -0.291 29.548 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.080 114.651 114.554 0.028 0.000 2.737 89 T HA -0.123 4.227 4.350 -0.001 0.000 0.265 89 T C 1.656 176.246 174.700 -0.183 0.000 1.038 89 T CA 1.481 63.544 62.100 -0.061 0.000 1.144 89 T CB -0.464 68.351 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.468 120.305 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 90 F C 2.245 177.838 175.800 -0.345 0.000 1.120 90 F CA 0.396 58.159 58.000 -0.395 0.000 1.205 90 F CB -1.268 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 -0.100 120.226 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 91 Y C 1.829 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.261 59.352 58.100 -0.015 0.000 1.201 91 Y CB -0.868 37.559 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.274 117.417 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.001 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.152 0.000 0.890 92 N CB 0.080 38.369 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.256 121.242 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.338 4.350 -0.001 0.000 0.191 93 E C 1.799 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.172 56.400 -0.262 0.000 0.802 93 E CB -0.082 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.001 0.000 0.223 94 L C 0.557 177.472 176.870 0.074 0.000 1.113 94 L CA -0.000 54.848 54.840 0.014 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.080 120.438 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.001 0.000 0.299 95 R C -0.027 176.313 176.300 0.068 0.000 1.182 95 R CA 0.681 56.818 56.100 0.061 0.000 0.809 95 R CB -2.301 28.034 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.980 116.941 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 -0.001 0.000 0.314 96 V C 0.654 176.693 176.094 -0.092 0.000 1.066 96 V CA -0.506 61.775 62.300 -0.031 0.000 1.021 96 V CB 1.885 33.579 31.823 -0.215 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.301 126.117 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 -0.001 0.000 0.298 97 A C -1.085 176.410 177.584 -0.150 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.605 19.651 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 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.039 63.783 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.227 0.000 0.787 99 E N 1.069 121.198 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.001 0.000 0.201 99 E C 1.070 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.086 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.720 120.875 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.001 0.000 0.211 100 E C -0.535 175.853 176.600 -0.353 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.500 120.467 119.070 -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 -1.718 54.224 56.048 -0.177 0.000 1.216 101 H CB 2.311 31.980 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.481 176.670 177.300 -0.249 0.000 1.216 102 P CA -0.100 62.706 63.100 -0.491 0.000 0.776 102 P CB 0.742 31.778 31.700 -1.106 0.000 0.881 103 T N 3.562 118.057 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 -0.001 0.000 0.297 103 T C -0.385 174.492 174.700 0.295 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.221 69.043 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.461 126.879 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 -0.001 0.000 0.289 104 L C -1.041 175.888 176.870 0.097 0.000 1.044 104 L CA -0.540 54.456 54.840 0.261 0.000 0.807 104 L CB 0.319 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 3.542 124.814 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.001 0.000 0.268 105 L C 0.121 177.015 176.870 0.041 0.000 1.015 105 L CA -0.712 54.151 54.840 0.039 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 -2.147 112.443 114.554 0.059 0.000 2.908 106 T HA 0.647 4.996 4.350 -0.001 0.000 0.290 106 T C -0.725 174.011 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.042 0.000 1.010 106 T CB 2.194 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.079 121.299 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.001 0.000 0.265 107 E C -0.608 175.997 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.995 123.820 122.820 0.009 0.000 2.287 108 A HA 0.382 4.702 4.320 -0.001 0.000 0.273 108 A C -1.756 175.766 177.584 -0.103 0.000 1.091 108 A CA -1.358 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.865 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.615 64.552 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.628 0.000 0.794 110 L N -2.400 118.797 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.001 0.000 0.259 110 L C 0.255 177.150 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.404 41.671 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.289 121.014 118.700 0.042 0.000 2.440 111 N HA 0.086 4.825 4.740 -0.001 0.000 0.265 111 N C -2.310 173.256 175.510 0.093 0.000 1.239 111 N CA -1.024 52.072 53.050 0.076 0.000 0.909 111 N CB 0.596 39.131 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 2.949 123.365 120.400 0.026 0.000 2.144 113 K HA -0.277 4.043 4.320 -0.001 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.069 58.262 56.287 -0.157 0.000 0.927 113 K CB -0.568 31.742 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.560 124.308 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 114 A C 1.721 179.282 177.584 -0.038 0.000 1.169 114 A CA 1.593 53.578 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.454 118.293 118.700 0.078 0.000 2.171 115 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.329 54.519 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 1.215 121.806 120.500 0.150 0.000 2.081 116 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 116 R C 1.452 177.816 176.300 0.108 0.000 1.131 116 R CA 1.305 57.497 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.044 120.184 120.200 0.047 0.000 2.110 117 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 117 E C 1.875 178.466 176.600 -0.015 0.000 0.988 117 E CA 1.050 57.470 56.400 0.034 0.000 0.804 117 E CB 0.041 29.730 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.601 121.927 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 118 K C 2.171 178.673 176.600 -0.162 0.000 1.049 118 K CA 1.368 57.468 56.287 -0.312 0.000 0.939 118 K CB -0.195 31.780 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.288 118.352 119.600 0.068 0.000 2.460 119 M HA -0.037 4.442 4.480 -0.001 0.000 0.263 119 M C 1.018 177.333 176.300 0.026 0.000 1.071 119 M CA 1.659 57.120 55.300 0.268 0.000 1.096 119 M CB -0.472 32.410 32.600 0.471 0.000 1.408 119 M HN -0.112 nan 8.290 nan 0.000 0.463 120 T N 0.668 115.213 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.253 4.350 -0.001 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.298 63.330 62.100 -0.114 0.000 1.141 120 T CB -0.216 68.648 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.220 4.340 -0.001 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.646 57.478 55.803 0.048 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 0.045 120.650 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.001 0.000 0.252 122 I C 2.444 178.645 176.117 0.141 0.000 1.142 122 I CA 0.402 61.779 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.552 119.600 0.006 0.000 2.064 123 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 123 M C 2.366 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.482 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 124 F C 2.416 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.129 59.052 58.000 -0.129 0.000 1.290 124 F CB -0.707 38.036 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.035 119.276 120.200 0.186 0.000 2.250 125 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 125 E C 1.940 178.583 176.600 0.072 0.000 0.986 125 E CA 1.456 57.953 56.400 0.163 0.000 0.849 125 E CB -0.069 29.737 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.459 112.089 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.439 4.350 -0.001 0.000 0.249 126 T C 1.284 175.849 174.700 -0.224 0.000 1.039 126 T CA -0.108 61.903 62.100 -0.147 0.000 1.036 126 T CB -0.094 68.603 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.855 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.001 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.646 57.382 58.000 0.046 0.000 1.361 127 F CB -0.451 38.548 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.846 119.645 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 128 N C -0.637 174.923 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.439 37.113 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.040 117.893 119.914 0.031 0.000 2.881 129 V HA 0.421 4.541 4.120 -0.001 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.606 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.859 32.539 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.160 0.000 1.153 130 P CA 2.125 65.247 63.100 0.036 0.000 0.853 130 P CB 0.284 31.936 31.700 -0.081 0.000 0.788 131 A N -1.399 121.472 122.820 0.084 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.001 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.152 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.453 119.322 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.001 0.000 0.277 132 M C -1.068 175.589 176.300 0.596 0.000 1.317 132 M CA -0.708 54.781 55.300 0.314 0.000 0.793 132 M CB 1.388 33.870 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.829 119.627 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.198 4.550 -0.001 0.000 0.322 133 Y C -2.363 173.582 175.900 0.074 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.149 0.000 1.116 133 Y CB 1.679 40.183 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.704 125.376 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.938 4.120 -0.001 0.000 0.285 134 V C 0.031 175.914 176.094 -0.352 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.926 32.667 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.771 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.151 4.320 -0.001 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.044 0.000 0.823 135 A CB 0.539 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.223 121.765 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 -0.001 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.324 39.282 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.204 123.979 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.005 57.796 55.803 -0.020 0.000 0.837 137 Q CB -0.273 28.457 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.123 4.320 -0.001 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.665 53.681 52.037 -0.034 0.000 0.645 138 A CB -0.837 18.125 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.682 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.872 64.167 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.683 120.560 121.223 0.034 0.000 2.156 140 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.100 55.985 54.840 0.075 0.000 0.770 140 L CB -0.563 41.512 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.202 115.935 115.700 0.054 0.000 2.368 141 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.187 59.413 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.541 121.794 121.223 0.049 0.000 2.012 142 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 142 L C 2.073 178.977 176.870 0.057 0.000 1.073 142 L CA 1.788 56.656 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.027 120.307 120.300 -0.034 0.000 2.242 143 Y HA -0.147 4.403 4.550 -0.001 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.285 59.361 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.963 122.820 -0.191 0.000 2.125 144 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.467 53.376 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.819 113.813 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.001 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.545 62.634 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -0.174 0.000 2.498 146 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.229 146 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.175 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.439 120.917 120.500 -0.036 0.000 2.574 147 R HA 0.666 5.006 4.340 -0.001 0.000 0.266 147 R C 1.117 177.450 176.300 0.056 0.000 1.157 147 R CA 0.601 56.705 56.100 0.006 0.000 1.187 147 R CB 0.346 30.642 30.300 -0.007 0.000 1.179 147 R HN 0.501 nan 8.270 nan 0.000 0.600 148 T N -3.825 110.739 114.554 0.018 0.000 2.975 148 T HA 0.166 4.516 4.350 -0.001 0.000 0.261 148 T C 0.022 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 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 1.118 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 -0.001 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.333 61.708 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 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.993 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.447 3.960 -0.001 0.000 0.294 150 G HA3 0.487 4.447 3.960 -0.001 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.764 44.335 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.431 120.991 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.823 4.170 -0.001 0.000 0.289 151 I C -0.832 175.277 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.792 39.755 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.881 127.787 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.392 4.120 -0.001 0.000 0.278 152 V C -0.112 175.989 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.490 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 -0.001 0.000 0.289 153 L C -0.508 176.382 176.870 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 42.994 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.895 123.325 120.400 0.050 0.000 2.308 154 D HA 0.504 5.143 4.640 -0.001 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.943 117.660 115.700 0.029 0.000 2.750 155 S HA 0.682 5.152 4.470 -0.001 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 0.735 63.931 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 4.223 3.960 -0.001 0.000 0.194 156 G HA3 0.264 4.223 3.960 -0.001 0.000 0.194 156 G C 0.248 175.149 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.397 119.007 120.400 0.006 0.000 2.338 157 D HA 0.161 4.800 4.640 -0.001 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.338 55.337 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 -0.505 108.297 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.231 3.960 -0.001 0.000 0.206 158 G HA3 0.271 4.231 3.960 -0.001 0.000 0.206 158 G C 0.085 175.105 174.900 0.201 0.000 1.115 158 G CA 0.386 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.444 118.533 119.914 0.105 0.000 2.914 159 V HA 0.788 4.908 4.120 -0.001 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.498 115.952 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 -0.001 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.185 69.989 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 -0.001 0.000 0.354 161 H C -0.985 174.320 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.590 119.362 118.700 0.120 0.000 2.448 162 N HA 0.444 5.183 4.740 -0.001 0.000 0.279 162 N C -1.689 173.820 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.345 40.833 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.148 123.042 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.001 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.468 33.224 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.425 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.123 63.100 -0.086 0.000 0.768 164 P CB 0.680 32.318 31.700 -0.103 0.000 0.856 165 I N 3.894 124.442 120.570 -0.036 0.000 2.465 165 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 165 I C -0.812 175.343 176.117 0.063 0.000 1.014 165 I CA -0.871 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.626 39.606 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.554 125.863 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.838 4.550 -0.001 0.000 0.331 166 Y C 0.361 176.314 175.900 0.089 0.000 0.962 166 Y CA -0.598 57.536 58.100 0.058 0.000 1.167 166 Y CB 0.900 39.410 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.263 124.207 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.063 4.350 -0.001 0.000 0.244 167 E C 1.127 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.388 28.177 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.631 108.172 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G C -0.125 174.832 174.900 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 2.774 123.090 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.227 4.550 -0.000 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.737 57.384 58.100 0.035 0.000 1.190 169 Y CB 0.454 38.952 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 -0.001 0.000 0.242 170 A C -0.535 176.598 177.584 -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 5.908 126.823 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.561 4.340 -0.001 0.000 0.280 171 L C -1.020 175.505 176.870 -0.574 0.000 1.111 171 L CA -1.541 52.973 54.840 -0.543 0.000 0.909 171 L CB 0.924 42.779 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.010 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 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.829 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.414 29.349 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.545 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.594 4.320 -0.001 0.000 0.237 174 A C 0.868 178.367 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.335 122.816 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.235 4.170 -0.001 0.000 0.286 175 I C -0.093 176.017 176.117 -0.012 0.000 1.175 175 I CA 0.772 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.555 38.512 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.005 126.619 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 -0.001 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.586 54.719 55.300 0.007 0.000 0.913 176 M CB 2.250 34.836 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 -0.001 0.000 0.301 177 R C -2.105 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.670 31.808 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.253 125.311 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.725 4.340 -0.001 0.000 0.273 178 L C -1.194 175.530 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.710 42.059 -0.157 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.843 126.079 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.932 4.640 -0.001 0.000 0.231 179 D C -0.688 175.510 176.300 -0.171 0.000 1.105 179 D CA 0.481 54.278 54.000 -0.340 0.000 1.024 179 D CB -0.400 40.060 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.679 119.474 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 -0.001 0.000 0.267 180 L C -0.941 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.074 0.000 0.866 180 L CB 1.571 43.571 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.574 125.383 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.148 4.320 -0.001 0.000 0.282 181 A C 0.980 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.035 19.039 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.511 108.309 108.800 0.034 0.000 2.462 182 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.220 182 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.220 182 G C 1.439 176.362 174.900 0.039 0.000 1.121 182 G CA 1.368 46.502 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.418 120.923 120.500 0.007 0.000 2.062 183 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 183 R C 2.202 178.499 176.300 -0.004 0.000 1.136 183 R CA 1.840 57.929 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.922 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.449 120.851 120.400 0.003 0.000 2.123 184 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 184 D C 1.736 178.067 176.300 0.052 0.000 0.992 184 D CA 1.073 55.082 54.000 0.016 0.000 0.833 184 D CB -0.093 40.707 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.321 121.580 121.223 0.060 0.000 2.131 185 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 185 L C 2.268 179.206 176.870 0.113 0.000 1.092 185 L CA 1.542 56.446 54.840 0.106 0.000 0.759 185 L CB -0.773 41.360 42.059 0.124 0.000 0.903 185 L HN 0.054 nan 8.230 nan 0.000 0.435 186 T N -1.410 113.181 114.554 0.062 0.000 2.942 186 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.183 63.288 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 0.254 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 -0.001 0.000 0.208 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 54.000 0.013 0.000 0.865 187 D CB -0.170 40.641 40.800 0.019 0.000 0.939 187 D HN 0.411 nan 8.370 nan 0.000 0.510 188 Y N 1.002 121.286 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.752 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 -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.256 121.389 121.223 -0.149 0.000 2.042 189 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 189 L C 2.323 179.036 176.870 -0.263 0.000 1.076 189 L CA 2.228 56.919 54.840 -0.248 0.000 0.749 189 L CB -1.078 40.896 42.059 -0.143 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.329 119.796 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.001 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.779 57.947 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 191 K C 1.672 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.614 30.841 32.500 -0.075 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.327 119.054 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.115 4.170 -0.001 0.000 0.266 192 I C 1.656 177.712 176.117 -0.103 0.000 1.257 192 I CA 0.820 61.959 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.672 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 -0.001 0.000 0.211 193 L C 2.641 179.766 176.870 0.426 0.000 1.075 193 L CA 2.031 57.003 54.840 0.221 0.000 0.830 193 L CB -0.520 41.623 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.650 111.102 114.554 0.330 0.000 2.904 194 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 194 T C 1.705 176.438 174.700 0.054 0.000 1.059 194 T CA 1.272 63.512 62.100 0.234 0.000 1.137 194 T CB -0.378 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 0.625 120.835 120.200 0.015 0.000 2.204 195 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.247 56.619 56.400 -0.047 0.000 0.824 195 E CB -0.046 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.233 120.687 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.001 0.000 0.199 196 R C 0.210 176.279 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.242 30.031 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.444 109.040 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.234 197 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.234 197 G C -0.963 173.612 174.900 -0.542 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.386 4.550 -0.001 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.347 0.000 1.197 198 Y CA -1.305 56.640 58.100 -0.257 0.000 1.079 198 Y CB 1.958 40.206 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.001 0.000 0.278 199 S C -1.996 172.208 174.600 -0.659 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.035 63.061 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.421 124.382 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.000 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.658 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.656 39.644 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.525 118.427 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 -0.001 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.684 63.006 62.300 0.037 0.000 1.081 201 V CB -0.909 30.910 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.257 112.321 114.554 0.041 0.000 2.788 202 T HA 0.157 4.507 4.350 -0.001 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.019 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 -0.143 114.432 114.554 0.036 0.000 2.962 203 T HA 0.044 4.393 4.350 -0.001 0.000 0.270 203 T C 1.940 176.662 174.700 0.038 0.000 1.088 203 T CA 1.032 63.153 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 0.461 123.305 122.820 0.040 0.000 2.206 204 A HA 0.088 4.407 4.320 -0.001 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.648 52.713 52.037 0.046 0.000 0.761 204 A CB -0.093 18.931 19.000 0.039 0.000 0.801 204 A HN 0.470 nan 8.150 nan 0.000 0.473 205 E N -0.138 120.121 120.200 0.099 0.000 2.110 205 E HA -0.054 4.296 4.350 -0.001 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 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.001 0.000 0.242 206 R C 2.071 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.547 56.100 0.023 0.000 0.937 206 R CB -0.649 29.670 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.568 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.095 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.001 0.000 0.268 208 I C 1.999 177.987 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.198 38.210 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.852 4.120 -0.001 0.000 0.250 209 V C 2.565 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.020 64.073 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.362 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 -0.001 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.838 57.886 56.100 -0.088 0.000 0.970 210 R CB -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.487 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.491 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.740 121.123 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.956 4.170 -0.001 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.746 61.824 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.197 121.554 120.400 -0.071 0.000 2.034 213 K HA -0.285 4.034 4.320 -0.001 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.179 58.501 56.287 0.059 0.000 0.931 213 K CB -0.121 32.419 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.158 120.409 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.517 57.965 56.400 0.080 0.000 0.800 214 E CB 0.020 29.737 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.824 120.400 0.112 0.000 2.025 215 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 215 K C 2.143 178.859 176.600 0.194 0.000 1.049 215 K CA 0.970 57.347 56.287 0.150 0.000 0.933 215 K CB 0.028 32.636 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.252 121.573 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.001 0.000 0.222 216 L C 0.846 177.835 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.271 42.365 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.604 120.071 119.300 0.279 0.000 2.644 217 C HA 0.269 4.729 4.460 -0.001 0.000 0.417 217 C C -0.009 175.383 174.990 0.670 0.000 1.304 217 C CA -0.135 59.106 59.018 0.372 0.000 2.035 217 C CB -0.389 27.512 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.620 121.048 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 218 Y C -0.063 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.123 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.483 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 2.725 122.775 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.001 0.000 0.284 219 V C -0.087 175.830 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.326 62.300 0.144 0.000 0.826 219 V CB 0.866 32.814 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.051 128.386 122.820 -0.809 0.000 2.354 220 A HA 0.804 5.124 4.320 -0.001 0.000 0.269 220 A C -0.139 176.743 177.584 -1.170 0.000 1.109 220 A CA -0.426 51.073 52.037 -0.896 0.000 0.800 220 A CB 0.445 18.955 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.098 120.761 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.989 4.340 -0.001 0.000 0.284 221 L C -0.029 176.621 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.600 42.489 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.785 122.010 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.001 0.000 0.239 222 D C 0.137 176.348 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 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 0.701 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 223 F C 2.243 177.999 175.800 -0.073 0.000 1.111 223 F CA 1.359 59.254 58.000 -0.175 0.000 1.445 223 F CB -0.079 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.639 120.200 0.118 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 224 E C 0.817 177.451 176.600 0.058 0.000 1.002 224 E CA 1.255 57.704 56.400 0.082 0.000 0.819 224 E CB -0.286 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 0.814 119.521 118.700 0.011 0.000 2.597 225 N HA -0.011 4.728 4.740 -0.001 0.000 0.269 225 N C 0.078 175.573 175.510 -0.024 0.000 1.204 225 N CA 0.177 53.228 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 0.243 nan 8.380 nan 0.000 0.508 226 E N -0.135 120.046 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.001 0.000 0.208 226 E C 1.687 178.366 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.256 29.649 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.513 120.267 119.600 0.256 0.000 2.099 227 M HA 0.053 4.533 4.480 -0.001 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.674 57.175 55.300 0.336 0.000 1.124 227 M CB -1.250 31.507 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.485 123.373 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.630 54.710 52.037 0.072 0.000 0.633 228 A CB -1.329 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 0.418 115.016 114.554 0.073 0.000 2.746 229 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.597 63.738 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.802 124.713 122.820 0.151 0.000 1.917 230 A HA 0.069 4.389 4.320 -0.001 0.000 0.219 230 A C 2.713 180.347 177.584 0.084 0.000 1.182 230 A CA 2.015 54.141 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 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 -0.055 4.264 4.320 -0.001 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.973 54.038 52.037 0.046 0.000 0.620 231 A CB -0.906 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.131 115.592 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 -0.001 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.048 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.935 117.657 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.001 0.000 0.431 233 S C 0.415 175.034 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.692 117.415 115.700 0.039 0.000 2.671 234 S HA 0.643 5.113 4.470 -0.001 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 1.116 64.340 63.200 0.039 0.000 1.077 234 S HN 1.165 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.657 4.470 -0.001 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.385 57.831 58.200 0.027 0.000 1.197 235 S CB -1.288 61.925 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.122 119.124 121.223 0.040 0.000 2.354 236 L HA 0.393 4.732 4.340 -0.001 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.062 54.806 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.112 nan 8.230 nan 0.000 0.461 237 E N 2.251 122.467 120.200 0.027 0.000 2.459 237 E HA 0.028 4.378 4.350 -0.001 0.000 0.264 237 E C -0.653 175.951 176.600 0.008 0.000 1.055 237 E CA 0.648 57.059 56.400 0.018 0.000 0.957 237 E CB 0.635 30.350 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.710 121.117 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 -0.001 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.602 34.095 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.982 118.717 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 -0.001 0.000 0.281 239 S C -1.341 173.322 174.600 0.104 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.168 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.071 123.364 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.967 4.550 -0.001 0.000 0.337 240 Y C -0.014 175.877 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.598 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.001 0.000 0.284 241 E C -0.932 175.576 176.600 -0.152 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.249 121.223 0.064 0.000 2.416 242 L HA 0.103 4.442 4.340 -0.001 0.000 0.212 242 L C -1.440 175.475 176.870 0.076 0.000 1.200 242 L CA -0.612 54.322 54.840 0.155 0.000 0.841 242 L CB -0.126 42.004 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.537 176.773 177.300 0.018 0.000 1.148 243 P CA 1.268 64.396 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 -2.226 118.185 120.400 0.018 0.000 2.541 244 D HA 0.102 4.742 4.640 -0.001 0.000 0.276 244 D C 1.643 177.942 176.300 -0.002 0.000 1.190 244 D CA -0.204 53.799 54.000 0.006 0.000 1.095 244 D CB -0.144 40.661 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.884 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.215 245 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.215 245 G C 1.038 175.938 174.900 -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 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.001 0.000 0.323 246 Q C 0.569 176.577 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.058 27.681 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.310 121.235 119.914 0.018 0.000 2.409 247 V HA 0.188 4.308 4.120 -0.001 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.295 62.021 62.300 0.027 0.000 1.066 247 V CB 0.099 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 0.019 0.000 2.440 248 I HA 0.505 4.675 4.170 -0.001 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.287 61.542 61.300 -0.074 0.000 1.306 248 I CB 1.799 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 7.162 121.797 114.554 0.135 0.000 2.823 249 T HA 0.664 5.013 4.350 -0.001 0.000 0.279 249 T C -0.794 174.002 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.549 69.495 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.318 124.938 120.570 0.084 0.000 2.497 250 I HA 0.434 4.603 4.170 -0.001 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.275 61.052 61.300 0.046 0.000 1.071 250 I CB 1.862 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.217 251 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.349 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 1.320 119.952 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.001 0.000 0.187 252 N C 1.961 177.108 175.510 -0.605 0.000 1.043 252 N CA 1.092 53.965 53.050 -0.296 0.000 0.851 252 N CB -0.237 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.207 122.184 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.013 4.350 -0.001 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.028 57.246 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 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 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.001 0.000 0.259 254 R C 2.130 178.487 176.300 0.095 0.000 1.154 254 R CA 2.540 58.605 56.100 -0.058 0.000 0.976 254 R CB -0.366 29.895 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.197 117.856 119.950 0.173 0.000 2.724 255 F HA 0.369 4.895 4.527 -0.000 0.000 0.306 255 F C 1.479 177.371 175.800 0.153 0.000 1.100 255 F CA -0.577 57.616 58.000 0.321 0.000 1.255 255 F CB -0.204 39.134 39.000 0.563 0.000 1.072 255 F HN -0.230 nan 8.300 nan 0.000 0.589 256 R N 0.042 120.498 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 -0.001 0.000 0.223 256 R C 2.167 178.650 176.300 0.305 0.000 1.092 256 R CA 1.209 57.373 56.100 0.106 0.000 0.989 256 R CB -1.071 29.211 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.428 120.841 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 -0.001 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.490 59.642 59.018 0.223 0.000 1.706 257 C CB -0.828 26.959 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 1.264 178.515 177.300 -0.082 0.000 1.156 258 P CA 1.146 64.094 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.199 31.700 -0.359 0.000 0.802 259 E N -0.716 119.323 120.200 -0.268 0.000 2.331 259 E HA -0.143 4.207 4.350 -0.001 0.000 0.199 259 E C 1.092 177.264 176.600 -0.713 0.000 1.008 259 E CA 1.119 57.134 56.400 -0.642 0.000 0.843 259 E CB -0.252 28.715 29.700 -1.223 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.025 114.554 -0.610 0.000 2.788 260 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 260 T C 1.776 176.200 174.700 -0.462 0.000 1.044 260 T CA 0.754 62.468 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.456 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.687 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.270 4.340 -0.001 0.000 0.213 261 L C 1.960 178.465 176.870 -0.608 0.000 1.100 261 L CA 1.281 55.824 54.840 -0.495 0.000 0.765 261 L CB -0.491 41.218 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.052 118.845 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 -0.000 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.041 57.974 58.000 0.025 0.000 1.445 262 F CB 0.068 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.076 119.784 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 -0.001 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.611 30.095 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 0.758 178.022 177.300 -0.060 0.000 1.160 264 P CA 0.790 63.811 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.527 114.177 115.700 0.006 0.000 2.440 265 S HA -0.165 4.305 4.470 -0.001 0.000 0.238 265 S C 1.565 176.260 174.600 0.158 0.000 1.010 265 S CA 0.925 59.172 58.200 0.078 0.000 0.972 265 S CB -1.571 61.691 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.352 122.218 119.950 -0.140 0.000 2.333 266 F HA 0.192 4.718 4.527 -0.001 0.000 0.300 266 F C 1.641 177.299 175.800 -0.236 0.000 1.083 266 F CA -0.244 57.636 58.000 -0.201 0.000 1.395 266 F CB -0.489 38.271 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.205 116.347 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 -0.001 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.221 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.830 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 268 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 268 G C 0.103 174.997 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.101 119.485 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 -0.001 0.000 0.355 269 M C 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.506 54.774 55.300 -0.034 0.000 1.069 269 M CB 1.176 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 0.909 121.095 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 -0.001 0.000 0.194 270 E C 0.659 177.244 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.508 56.400 -0.017 0.000 0.874 270 E CB 0.212 29.905 29.700 -0.012 0.000 0.914 270 E HN 0.744 nan 8.360 nan 0.000 0.498 271 S N 0.549 116.225 115.700 -0.038 0.000 2.580 271 S HA 0.368 4.838 4.470 -0.001 0.000 0.266 271 S C 0.616 175.187 174.600 -0.047 0.000 1.354 271 S CA -0.291 57.880 58.200 -0.048 0.000 1.008 271 S CB 1.343 64.502 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.387 124.177 122.820 -0.051 0.000 2.310 272 A HA 0.665 4.985 4.320 -0.001 0.000 0.260 272 A C 0.743 178.276 177.584 -0.085 0.000 1.112 272 A CA -0.167 51.834 52.037 -0.060 0.000 0.804 272 A CB -0.582 18.381 19.000 -0.062 0.000 1.081 272 A HN 1.344 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 -0.001 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.001 0.000 0.332 273 G C 0.659 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.490 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.505 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.260 120.570 -0.091 0.000 2.242 274 I HA -0.384 3.786 4.170 -0.001 0.000 0.242 274 I C 2.810 178.959 176.117 0.052 0.000 0.998 274 I CA 2.544 63.823 61.300 -0.035 0.000 1.283 274 I CB -0.272 37.649 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.572 118.620 119.070 0.202 0.000 2.395 275 H HA -0.014 4.542 4.556 -0.001 0.000 0.299 275 H C 1.889 177.315 175.328 0.164 0.000 1.070 275 H CA 1.497 57.671 56.048 0.210 0.000 1.356 275 H CB -0.759 29.152 29.762 0.248 0.000 1.401 275 H HN 0.507 nan 8.280 nan 0.000 0.524 276 E N 0.402 120.187 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 276 E C 1.950 178.528 176.600 -0.038 0.000 0.982 276 E CA 1.295 57.523 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.233 114.736 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.375 63.460 62.100 -0.026 0.000 1.139 277 T CB -0.231 68.601 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.965 115.545 114.554 0.044 0.000 2.665 278 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.544 63.677 62.100 0.055 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 1.983 122.283 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.444 4.550 -0.001 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.520 59.633 58.100 0.022 0.000 1.147 279 Y CB -0.546 37.962 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 -0.001 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.015 54.066 53.050 0.002 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.638 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.427 4.470 -0.001 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.223 nan 8.310 nan 0.000 0.448 282 I N 0.312 120.739 120.570 -0.239 0.000 2.202 282 I HA -0.124 4.046 4.170 -0.001 0.000 0.242 282 I C 1.838 177.768 176.117 -0.311 0.000 1.091 282 I CA 1.052 62.151 61.300 -0.335 0.000 1.368 282 I CB -0.187 37.474 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.452 4.480 -0.001 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.506 4.320 -0.001 0.000 0.195 284 K C -0.080 176.531 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.477 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.200 120.486 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.649 4.460 -0.001 0.000 0.370 285 C C 0.405 175.392 174.990 -0.007 0.000 1.217 285 C CA -0.982 58.039 59.018 0.005 0.000 2.254 285 C CB 1.047 28.761 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 -0.001 0.000 0.238 286 D C 0.859 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.926 54.000 -0.033 0.000 0.884 286 D CB 0.489 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 2.175 122.733 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.961 4.170 -0.001 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 0.879 121.277 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.587 4.640 -0.001 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.563 55.569 54.000 0.009 0.000 0.851 288 D CB -0.008 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 -1.910 118.661 120.570 0.002 0.000 3.603 289 I HA 0.084 4.253 4.170 -0.001 0.000 0.297 289 I C 1.866 178.022 176.117 0.065 0.000 1.269 289 I CA 0.031 61.364 61.300 0.055 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.532 123.057 120.500 0.040 0.000 2.152 290 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 290 R C 2.083 178.484 176.300 0.168 0.000 1.117 290 R CA 1.343 57.465 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.841 121.346 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 291 K C 0.911 177.616 176.600 0.176 0.000 1.050 291 K CA 1.367 57.778 56.287 0.206 0.000 0.945 291 K CB -0.069 32.507 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 4.640 -0.001 0.000 0.196 292 D C 2.087 178.434 176.300 0.078 0.000 0.985 292 D CA 0.810 54.873 54.000 0.104 0.000 0.826 292 D CB -0.125 40.750 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.374 121.620 121.223 0.039 0.000 2.043 293 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 293 L C 2.322 179.171 176.870 -0.034 0.000 1.075 293 L CA 1.393 56.210 54.840 -0.038 0.000 0.752 293 L CB -1.214 40.766 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.742 119.580 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.473 4.550 -0.001 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.954 59.078 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.147 nan 8.280 nan 0.000 0.537 295 A N -0.743 122.190 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 -0.001 0.000 0.227 295 A C 0.389 178.019 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 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 0.530 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.001 0.000 0.265 296 N C -1.476 174.053 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.956 4.740 -0.001 0.000 0.239 297 N C -0.747 174.783 175.510 0.034 0.000 1.053 297 N CA -0.123 52.952 53.050 0.041 0.000 0.937 297 N CB 0.952 39.480 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.873 119.914 0.022 0.000 2.481 298 V HA 0.355 4.475 4.120 -0.001 0.000 0.286 298 V C 0.179 176.284 176.094 0.019 0.000 1.042 298 V CA -0.488 61.822 62.300 0.017 0.000 0.928 298 V CB 1.417 33.246 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.642 124.253 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 -0.001 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.836 34.449 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.143 117.846 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 -0.001 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.932 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 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.190 108.593 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 -0.001 0.000 0.686 301 G HA3 0.406 4.366 3.960 -0.001 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 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.305 108.434 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.219 302 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.219 302 G C 1.739 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.154 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.982 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.346 4.350 -0.001 0.000 0.260 303 T C 2.377 176.922 174.700 -0.258 0.000 1.139 303 T CA 1.550 63.506 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 -0.818 113.640 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.567 4.350 -0.001 0.000 0.250 304 T C 1.615 176.247 174.700 -0.112 0.000 1.077 304 T CA -0.136 61.920 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.265 119.708 119.600 -0.263 0.000 2.514 305 M HA 0.219 4.698 4.480 -0.001 0.000 0.258 305 M C -0.328 175.870 176.300 -0.171 0.000 1.119 305 M CA 0.092 55.263 55.300 -0.215 0.000 1.111 305 M CB -0.718 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.157 122.461 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.544 4.550 -0.001 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.714 56.399 58.100 0.022 0.000 1.634 306 Y CB -1.356 37.154 38.460 0.083 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -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 31.987 31.700 -0.426 0.000 0.806 308 G N 2.303 111.033 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.248 308 G HA3 -0.322 3.638 3.960 -0.001 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 0.586 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 0.272 4.441 4.170 -0.001 0.000 0.249 309 I C 2.711 178.902 176.117 0.125 0.000 1.122 309 I CA 2.050 63.444 61.300 0.157 0.000 1.431 309 I CB -0.107 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.309 123.161 122.820 0.055 0.000 1.872 310 A HA -0.186 4.134 4.320 -0.001 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.858 53.918 52.037 0.038 0.000 0.614 310 A CB -0.742 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 -0.524 119.856 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.879 54.838 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.217 120.631 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.697 56.638 56.100 -0.266 0.000 0.952 312 R CB -0.423 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.602 120.195 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 313 M C 2.063 178.396 176.300 0.054 0.000 1.063 313 M CA 1.281 56.634 55.300 0.089 0.000 1.114 313 M CB -0.681 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.378 120.188 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.208 55.803 0.012 0.000 0.843 314 Q CB -0.089 28.643 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.798 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.292 4.320 -0.001 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.607 56.287 -0.078 0.000 0.966 315 K CB 0.177 32.609 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.862 120.200 -0.100 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.966 57.301 56.400 -0.108 0.000 0.803 316 E CB 0.055 29.649 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.170 119.458 120.570 0.096 0.000 3.030 317 I HA -0.039 4.131 4.170 -0.001 0.000 0.270 317 I C 2.190 178.363 176.117 0.092 0.000 1.211 317 I CA 0.939 62.338 61.300 0.164 0.000 1.479 317 I CB -0.525 37.644 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.925 115.497 114.554 0.030 0.000 2.684 318 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 318 T C 1.929 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.376 63.464 62.100 -0.019 0.000 1.148 318 T CB -0.792 68.058 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 0.481 4.801 4.320 -0.001 0.000 0.206 319 A C 1.989 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.306 52.315 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 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.182 119.005 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.001 0.000 0.246 320 L C 1.172 178.019 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.088 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.887 123.738 122.820 0.052 0.000 2.340 321 A HA 0.513 4.833 4.320 -0.001 0.000 0.268 321 A C -2.323 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.077 50.969 52.037 0.014 0.000 0.803 321 A CB -0.330 18.460 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.884 177.300 -0.075 0.000 1.195 322 P CA 0.173 63.251 63.100 -0.036 0.000 0.762 322 P CB 0.714 32.409 31.700 -0.007 0.000 0.799 323 S N 1.421 117.091 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.001 0.000 0.243 323 S C 1.580 176.149 174.600 -0.051 0.000 1.003 323 S CA 1.768 59.936 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.987 113.541 114.554 -0.045 0.000 3.098 324 T HA 0.150 4.500 4.350 -0.001 0.000 0.266 324 T C 0.416 175.088 174.700 -0.046 0.000 1.145 324 T CA 0.374 62.454 62.100 -0.033 0.000 1.092 324 T CB -0.258 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 1.629 121.174 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.927 4.480 -0.001 0.000 0.329 325 M C -0.339 175.901 176.300 -0.101 0.000 1.180 325 M CA -0.905 54.319 55.300 -0.128 0.000 1.053 325 M CB 1.582 33.990 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.178 123.548 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.810 4.320 -0.001 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 3.748 124.325 120.570 0.012 0.000 2.488 327 I HA 0.338 4.508 4.170 -0.001 0.000 0.299 327 I C -0.521 175.641 176.117 0.074 0.000 0.984 327 I CA -0.168 61.175 61.300 0.072 0.000 1.250 327 I CB 1.460 39.481 38.000 0.035 0.000 1.389 327 I HN 0.574 nan 8.210 nan 0.000 0.488 328 K N 6.412 126.871 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.001 0.000 0.266 328 K C -1.882 174.757 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.660 120.570 0.054 0.000 2.287 329 I HA 0.248 4.418 4.170 -0.001 0.000 0.290 329 I C -0.050 176.087 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.015 38.019 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.289 125.876 120.570 0.028 0.000 2.371 330 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.166 61.476 61.300 0.015 0.000 1.345 330 I CB 1.327 39.334 38.000 0.010 0.000 1.407 330 I HN 0.657 nan 8.210 nan 0.000 0.501 331 A N 7.734 130.558 122.820 0.006 0.000 2.702 331 A HA 0.747 5.066 4.320 -0.001 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.184 18.817 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.274 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.228 61.862 63.100 -0.016 0.000 0.795 332 P CB 0.837 32.530 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.405 177.676 177.300 -0.048 0.000 1.152 333 P CA 1.476 64.556 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.808 31.700 -0.019 0.000 0.790 334 E N 0.670 120.853 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.067 56.447 56.400 -0.033 0.000 0.867 334 E CB -1.134 28.596 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.001 0.000 0.253 335 R C 1.548 177.774 176.300 -0.123 0.000 1.172 335 R CA 1.907 57.964 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.483 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 -0.001 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 32.178 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.098 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.901 4.550 -0.001 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.026 115.820 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.185 58.200 0.116 0.000 1.042 338 S CB -0.438 62.795 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.040 119.953 119.914 0.132 0.000 2.250 339 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.232 64.600 62.300 0.112 0.000 1.030 339 V CB -0.729 31.166 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.078 121.417 121.300 0.065 0.000 2.381 340 W HA -0.091 4.569 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 1.547 58.915 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.218 120.934 120.570 0.243 0.000 2.315 341 I HA -0.162 4.008 4.170 -0.001 0.000 0.248 341 I C 2.617 178.702 176.117 -0.054 0.000 1.117 341 I CA 1.445 62.828 61.300 0.139 0.000 1.404 341 I CB -1.177 36.953 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.465 109.252 108.800 -0.022 0.000 2.432 342 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.219 342 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 342 G C 1.685 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.844 45.952 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.103 108.777 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.215 343 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.215 343 G C 2.016 176.656 174.900 -0.434 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.342 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.048 115.416 115.700 -0.553 0.000 2.368 344 S HA -0.057 4.413 4.470 -0.001 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.007 58.928 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.825 121.303 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 -0.001 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.109 62.370 61.300 -0.065 0.000 1.324 345 I CB -0.401 37.562 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.110 122.293 121.223 -0.066 0.000 2.013 346 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.375 57.035 54.840 -0.299 0.000 0.753 346 L CB -0.698 41.081 42.059 -0.467 0.000 0.890 346 L HN 0.231 nan 8.230 nan 0.000 0.432 347 A N -1.471 120.975 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.232 52.943 52.037 -0.544 0.000 0.683 347 A CB -0.753 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 -0.828 114.840 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.681 4.470 -0.001 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.109 4.449 4.340 -0.001 0.000 0.280 349 L C 1.343 178.275 176.870 0.103 0.000 1.223 349 L CA 0.452 55.324 54.840 0.053 0.000 0.864 349 L CB 0.350 42.431 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.587 117.333 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.883 60.125 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.764 113.828 114.554 0.063 0.000 3.107 351 T HA 0.258 4.607 4.350 -0.001 0.000 0.249 351 T C 1.065 175.774 174.700 0.015 0.000 1.096 351 T CA -0.139 61.981 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.816 121.686 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.748 4.527 -0.001 0.000 0.297 352 F C 2.404 178.041 175.800 -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 0.700 120.489 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.116 4.340 -0.001 0.000 0.206 353 Q C 1.777 177.782 176.000 0.009 0.000 0.987 353 Q CA 1.877 57.776 55.803 0.159 0.000 0.858 353 Q CB -0.256 28.582 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.986 118.747 119.800 -0.112 0.000 2.515 354 Q HA -0.069 4.271 4.340 -0.001 0.000 0.212 354 Q C 1.075 176.940 176.000 -0.224 0.000 0.970 354 Q CA 0.598 56.331 55.803 -0.116 0.000 0.941 354 Q CB -0.176 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.316 117.963 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.677 4.480 -0.001 0.000 0.247 355 M C -0.439 175.570 176.300 -0.485 0.000 1.104 355 M CA -0.167 54.793 55.300 -0.567 0.000 1.030 355 M CB 0.178 32.284 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.959 122.968 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.671 4.660 -0.001 0.000 0.335 356 W C -0.050 176.491 176.519 0.035 0.000 1.382 356 W CA -0.543 56.710 57.345 -0.154 0.000 1.305 356 W CB 0.076 29.483 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.679 125.525 120.570 0.460 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.001 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.281 61.243 61.300 0.373 0.000 1.372 357 I CB -0.741 37.499 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.243 117.917 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 4.350 -0.001 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 1.363 70.256 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.564 120.821 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.109 4.320 -0.001 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.295 57.357 56.287 -0.376 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.894 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 360 Q C 1.950 177.908 176.000 -0.070 0.000 0.985 360 Q CA 1.977 57.739 55.803 -0.067 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 -0.373 119.800 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.857 58.246 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.824 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.860 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.337 37.720 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.457 4.640 -0.001 0.000 0.207 363 D C 1.738 177.900 176.300 -0.231 0.000 0.983 363 D CA 1.685 55.519 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.518 119.577 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 -0.001 0.000 0.192 364 E C 1.621 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.371 56.697 56.400 -0.123 0.000 0.851 364 E CB 0.399 30.052 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.559 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.807 4.320 -0.001 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.359 108.310 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.628 366 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.628 366 G C -1.607 173.331 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.570 64.921 63.100 0.417 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 0.000 0.771 368 S N -0.640 115.168 115.700 0.181 0.000 2.374 368 S HA -0.217 4.253 4.470 -0.001 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 -0.001 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.609 62.989 61.300 0.133 0.000 1.314 369 I CB -0.595 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.487 119.532 119.914 0.176 0.000 2.951 370 V HA -0.192 3.928 4.120 -0.001 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.653 64.029 62.300 0.126 0.000 1.109 370 V CB -0.886 31.036 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.495 120.598 119.070 0.055 0.000 2.457 371 H HA -0.015 4.540 4.556 -0.000 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.545 57.614 56.048 0.035 0.000 1.309 371 H CB -0.166 29.626 29.762 0.049 0.000 1.382 371 H HN 0.583 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.340 4.340 -0.001 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