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 1o19_1_X 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 4.112 4.350 -0.005 0.000 0.222 2 E C 1.033 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.148 118.215 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.650 4.640 -0.005 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.138 54.099 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 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.119 4.350 -0.005 0.000 0.194 4 E C 1.352 177.999 176.600 0.079 0.000 0.994 4 E CA 2.189 58.630 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 -1.972 112.616 114.554 0.056 0.000 2.851 5 T HA -0.034 4.312 4.350 -0.005 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.444 63.582 62.100 0.063 0.000 1.140 5 T CB -0.628 68.242 68.868 0.003 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.223 116.860 114.554 0.139 0.000 3.035 6 T HA 0.384 4.731 4.350 -0.005 0.000 0.268 6 T C 1.033 175.916 174.700 0.304 0.000 1.109 6 T CA 0.508 62.736 62.100 0.213 0.000 1.119 6 T CB -0.461 68.355 68.868 -0.085 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.750 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.895 4.320 -0.005 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.394 51.743 52.037 0.168 0.000 0.790 7 A CB 0.033 19.188 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.380 123.662 121.223 0.099 0.000 2.344 8 L HA 0.634 4.970 4.340 -0.005 0.000 0.272 8 L C -0.658 176.218 176.870 0.009 0.000 1.035 8 L CA -0.896 53.929 54.840 -0.023 0.000 0.807 8 L CB 1.699 43.702 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.284 121.189 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.356 4.120 -0.005 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.549 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.912 33.411 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.422 123.775 119.300 0.089 0.000 2.316 10 C HA 0.652 5.109 4.460 -0.005 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.459 58.645 59.018 0.142 0.000 1.450 10 C CB 0.258 28.034 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.340 120.400 0.217 0.000 2.412 11 D HA 0.269 4.906 4.640 -0.005 0.000 0.224 11 D C -0.292 176.058 176.300 0.084 0.000 1.093 11 D CA 0.097 54.196 54.000 0.165 0.000 0.850 11 D CB 0.539 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.897 121.643 118.700 0.077 0.000 2.408 12 N HA 0.430 5.167 4.740 -0.005 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.051 108.822 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.221 3.960 -0.005 0.000 0.307 13 G HA3 0.265 4.221 3.960 -0.005 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 4.474 4.470 -0.005 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.432 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 0.069 108.896 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.320 3.960 -0.005 0.000 0.201 15 G HA3 0.363 4.320 3.960 -0.005 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.016 45.170 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.211 122.410 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.976 4.340 -0.005 0.000 0.269 16 L C -0.354 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.166 53.606 54.840 -0.112 0.000 0.819 16 L CB 1.814 43.842 42.059 -0.050 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.170 121.822 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.620 4.120 -0.005 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.801 33.050 31.823 -0.957 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.940 123.240 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.196 4.320 -0.005 0.000 0.259 18 K C -0.482 176.035 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 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 5.277 4.320 -0.005 0.000 0.290 19 A C -0.580 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.203 51.847 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.320 107.495 108.800 0.026 0.000 2.352 20 G HA2 0.503 4.460 3.960 -0.005 0.000 0.283 20 G HA3 0.503 4.460 3.960 -0.005 0.000 0.283 20 G C -1.665 173.146 174.900 -0.148 0.000 1.308 20 G CA -0.750 44.318 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.371 121.521 119.950 0.334 0.000 2.443 21 F HA 0.700 5.224 4.527 -0.005 0.000 0.335 21 F C 1.014 176.930 175.800 0.194 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.064 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 1.978 124.922 122.820 0.207 0.000 2.520 22 A HA 0.463 4.780 4.320 -0.005 0.000 0.245 22 A C 1.119 178.786 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.674 18.355 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.064 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.787 3.960 -0.005 0.000 0.202 23 G HA3 -0.169 3.787 3.960 -0.005 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 4.887 4.640 -0.005 0.000 0.236 24 D C 0.594 177.075 176.300 0.302 0.000 1.221 24 D CA 0.159 54.323 54.000 0.273 0.000 0.891 24 D CB 0.644 41.650 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.796 119.732 120.400 0.214 0.000 2.333 25 D HA 0.176 4.813 4.640 -0.005 0.000 0.208 25 D C 0.179 176.618 176.300 0.232 0.000 0.984 25 D CA 0.488 54.606 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 4.821 4.320 -0.005 0.000 0.293 26 A C -2.714 174.417 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.748 52.037 -0.186 0.000 0.685 26 A CB 1.557 20.481 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 0.171 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.894 31.636 31.700 -1.597 0.000 0.810 28 R N 3.298 123.529 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.449 4.340 -0.005 0.000 0.223 28 R C 0.395 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.091 57.089 56.100 -0.171 0.000 0.985 28 R CB -0.305 30.000 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.447 122.261 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.952 4.320 -0.005 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 1.913 20.966 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.730 122.710 119.914 0.110 0.000 2.623 30 V HA 0.816 4.933 4.120 -0.005 0.000 0.304 30 V C -0.968 175.294 176.094 0.281 0.000 1.054 30 V CA -0.482 61.855 62.300 0.061 0.000 0.882 30 V CB 0.862 32.670 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.587 123.520 119.950 -0.029 0.000 2.703 31 F HA 0.826 5.350 4.527 -0.005 0.000 0.308 31 F C -3.136 172.645 175.800 -0.030 0.000 1.126 31 F CA -2.419 55.571 58.000 -0.017 0.000 0.959 31 F CB 1.338 40.341 39.000 0.005 0.000 1.297 31 F HN 0.317 nan 8.300 nan 0.000 0.441 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.015 63.109 63.100 -0.009 0.000 0.776 32 P CB 1.410 33.099 31.700 -0.018 0.000 0.876 33 S N 2.329 117.922 115.700 -0.180 0.000 3.548 33 S HA 0.261 4.728 4.470 -0.005 0.000 0.195 33 S C 0.333 174.726 174.600 -0.346 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.350 120.723 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.838 4.170 -0.005 0.000 0.310 34 I C -0.475 175.510 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.438 39.174 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.558 121.362 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.743 4.120 -0.005 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 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.127 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.662 3.960 -0.005 0.000 0.326 36 G HA3 0.705 4.662 3.960 -0.005 0.000 0.326 36 G C -0.827 174.110 174.900 0.062 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.277 122.799 120.500 0.037 0.000 2.435 37 R HA 0.437 4.774 4.340 -0.005 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 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.017 nan 4.420 nan 0.000 0.262 38 P C -0.239 177.048 177.300 -0.022 0.000 1.199 38 P CA 0.123 63.254 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.024 122.480 120.500 -0.073 0.000 2.241 39 R HA -0.068 4.269 4.340 -0.005 0.000 0.224 39 R C 0.240 176.230 176.300 -0.516 0.000 1.101 39 R CA 1.048 56.989 56.100 -0.266 0.000 0.995 39 R CB -0.366 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.142 117.938 119.070 0.017 0.000 2.928 40 H HA 0.237 4.790 4.556 -0.005 0.000 0.371 40 H C -0.648 174.691 175.328 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 1.112 120.998 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.924 4.340 -0.005 0.000 0.252 41 Q C 0.274 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.095 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 0.974 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.572 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.358 3.960 -0.005 0.000 0.293 42 G HA3 0.401 4.358 3.960 -0.005 0.000 0.293 42 G C -1.408 173.525 174.900 0.055 0.000 1.297 42 G CA -0.123 45.007 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.793 117.149 119.914 0.047 0.000 3.130 43 V HA 0.901 5.018 4.120 -0.005 0.000 0.310 43 V C 0.013 176.136 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.006 33.852 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.479 121.116 119.600 0.061 0.000 2.291 44 M HA 0.458 4.935 4.480 -0.005 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.655 54.673 55.300 0.047 0.000 1.104 44 M CB 1.331 33.968 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.521 122.450 119.914 0.025 0.000 2.434 45 V HA 0.255 4.372 4.120 -0.005 0.000 0.281 45 V C 1.296 177.403 176.094 0.021 0.000 1.005 45 V CA 1.689 64.001 62.300 0.020 0.000 1.089 45 V CB -0.356 31.476 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.468 113.280 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.235 46 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.235 46 G C -0.118 174.794 174.900 0.020 0.000 0.997 46 G CA 0.205 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 1.003 120.619 119.600 0.027 0.000 2.494 47 M HA 0.681 5.158 4.480 -0.005 0.000 0.300 47 M C 1.100 177.412 176.300 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 -0.098 108.709 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.277 3.960 -0.005 0.000 0.304 48 G HA3 0.320 4.277 3.960 -0.005 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.209 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.409 4.340 -0.005 0.000 0.290 49 Q C -0.226 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.811 56.614 55.803 -0.001 0.000 0.923 49 Q CB 0.869 29.607 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.704 123.071 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.406 4.320 -0.005 0.000 0.255 50 K C 0.436 176.961 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.308 33.585 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.410 120.727 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.592 4.640 -0.005 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.348 54.297 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.393 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.773 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.001 4.470 -0.005 0.000 0.269 52 S C -2.243 172.199 174.600 -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 5.271 4.550 -0.005 0.000 0.347 53 Y C -0.550 175.264 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.163 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.868 121.747 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.913 4.120 -0.005 0.000 0.310 54 V C 0.316 176.244 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.222 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.938 112.672 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.274 55 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.274 55 G C 0.366 175.261 174.900 -0.008 0.000 1.159 55 G CA 0.949 46.076 45.100 0.044 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.747 4.640 -0.005 0.000 0.201 56 D C 2.195 178.475 176.300 -0.033 0.000 0.972 56 D CA 1.316 55.313 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.156 120.340 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.209 4.350 -0.005 0.000 0.195 57 E C 1.980 178.491 176.600 -0.148 0.000 0.990 57 E CA 0.642 57.019 56.400 -0.040 0.000 0.821 57 E CB 0.011 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.598 123.368 122.820 -0.085 0.000 1.970 58 A HA -0.169 4.147 4.320 -0.005 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.044 53.014 52.037 -0.112 0.000 0.645 58 A CB -0.159 18.800 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.788 120.534 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.221 4.340 -0.005 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.430 58.192 55.803 -0.067 0.000 0.833 59 Q CB -0.481 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 -0.349 115.304 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.345 4.470 -0.005 0.000 0.231 60 S C 1.258 175.795 174.600 -0.106 0.000 1.022 60 S CA 1.154 59.308 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.957 63.200 -0.068 0.000 0.803 60 S HN 0.318 nan 8.310 nan 0.000 0.480 61 K N 1.248 121.545 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.549 4.320 -0.005 0.000 0.210 61 K C 1.685 178.193 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.917 56.287 -0.204 0.000 1.167 61 K CB 0.228 32.489 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.333 120.108 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.267 4.340 -0.005 0.000 0.232 62 R C 1.801 178.078 176.300 -0.039 0.000 1.117 62 R CA 1.495 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.612 29.663 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.454 111.235 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.219 63 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.219 63 G C 1.472 176.379 174.900 0.010 0.000 1.127 63 G CA 0.926 46.021 45.100 -0.008 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.183 118.386 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.657 4.170 -0.005 0.000 0.337 64 I C -0.146 175.988 176.117 0.029 0.000 1.359 64 I CA -0.387 60.943 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.588 121.806 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.980 4.340 -0.005 0.000 0.261 65 L C -0.280 176.581 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.030 44.078 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.165 114.380 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.906 4.350 -0.005 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 0.681 69.538 68.868 -0.018 0.000 0.930 66 T HN 0.283 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.454 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.817 4.340 -0.005 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.324 54.495 54.840 -0.035 0.000 0.820 67 L CB 0.845 42.885 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.970 123.330 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.698 4.320 -0.005 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 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.228 122.474 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.720 4.550 -0.005 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.910 56.120 58.100 -0.117 0.000 1.234 69 Y CB 0.925 39.314 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.433 64.428 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 0.203 120.691 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.332 4.170 -0.005 0.000 0.280 71 I C 0.256 176.308 176.117 -0.109 0.000 1.027 71 I CA -0.568 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.243 39.166 38.000 -0.129 0.000 1.300 71 I HN -0.212 nan 8.210 nan 0.000 0.463 72 E N 6.024 126.150 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.530 4.350 -0.005 0.000 0.281 72 E C -0.398 176.134 176.600 -0.112 0.000 0.986 72 E CA -0.402 55.886 56.400 -0.187 0.000 0.796 72 E CB 0.532 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.234 121.274 119.070 -0.050 0.000 2.826 73 H HA -0.220 4.333 4.556 -0.005 0.000 0.306 73 H C 1.081 176.411 175.328 0.003 0.000 1.235 73 H CA 1.101 57.127 56.048 -0.036 0.000 1.150 73 H CB -1.420 28.317 29.762 -0.043 0.000 1.409 73 H HN 1.000 nan 8.280 nan 0.000 0.420 74 G N -1.160 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.643 3.960 -0.005 0.000 0.251 74 G HA3 -0.313 3.643 3.960 -0.005 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 1.626 122.215 120.570 0.032 0.000 2.385 75 I HA 0.440 4.607 4.170 -0.005 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.601 59.702 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 5.637 126.085 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.191 4.170 -0.005 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.407 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 4.386 4.350 -0.005 0.000 0.250 77 T C 0.603 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.508 62.474 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.159 118.338 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.965 4.740 -0.005 0.000 0.267 78 N C -0.594 174.735 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.221 0.000 0.918 78 N CB 0.740 39.159 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.033 4.690 4.660 -0.006 0.000 0.264 79 W C 1.977 178.501 176.519 0.008 0.000 1.264 79 W CA 0.110 57.457 57.345 0.004 0.000 1.306 79 W CB 0.231 29.723 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.622 121.116 120.400 0.157 0.000 2.091 80 D HA -0.181 4.456 4.640 -0.005 0.000 0.199 80 D C 1.076 177.399 176.300 0.039 0.000 0.980 80 D CA 1.534 55.595 54.000 0.102 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.013 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.532 4.640 -0.005 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.485 54.438 54.000 -0.077 0.000 0.864 81 D CB -0.179 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 0.474 119.934 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.430 4.480 -0.005 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.321 56.320 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.970 120.200 0.004 0.000 2.160 83 E HA -0.259 4.088 4.350 -0.005 0.000 0.195 83 E C 1.854 178.693 176.600 0.399 0.000 0.991 83 E CA 1.355 58.014 56.400 0.431 0.000 0.810 83 E CB -0.014 29.922 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 0.166 0.000 2.002 84 K HA -0.121 4.196 4.320 -0.005 0.000 0.209 84 K C 2.209 178.904 176.600 0.158 0.000 1.048 84 K CA 1.613 57.985 56.287 0.142 0.000 0.930 84 K CB -0.126 32.388 32.500 0.024 0.000 0.714 84 K HN 0.236 nan 8.250 nan 0.000 0.438 85 I N -0.307 120.261 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 85 I C 2.083 178.251 176.117 0.086 0.000 1.115 85 I CA 0.949 62.255 61.300 0.010 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 -0.205 4.452 4.660 -0.006 0.000 0.309 86 W C 2.680 178.953 176.519 -0.411 0.000 1.206 86 W CA 1.626 58.764 57.345 -0.346 0.000 1.284 86 W CB -1.381 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 4.288 4.556 -0.005 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 -0.635 118.660 119.070 0.375 0.000 2.352 88 H HA -0.119 4.434 4.556 -0.005 0.000 0.299 88 H C 2.048 177.421 175.328 0.074 0.000 1.097 88 H CA 2.341 58.517 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.083 114.653 114.554 0.028 0.000 2.737 89 T HA -0.124 4.223 4.350 -0.005 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.466 68.350 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.472 120.308 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.609 4.527 -0.006 0.000 0.295 90 F C 2.248 177.841 175.800 -0.345 0.000 1.120 90 F CA 0.399 58.162 58.000 -0.395 0.000 1.205 90 F CB -1.271 37.297 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.098 120.228 120.300 0.044 0.000 2.337 91 Y HA -0.049 4.497 4.550 -0.005 0.000 0.293 91 Y C 1.830 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.263 59.354 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.557 38.460 -0.054 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.273 117.418 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.687 4.740 -0.005 0.000 0.195 92 N C 1.516 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.407 53.365 53.050 -0.152 0.000 0.890 92 N CB 0.078 38.368 38.487 -0.329 0.000 1.233 92 N HN 0.011 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 4.334 4.350 -0.005 0.000 0.191 93 E C 1.801 178.342 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.082 29.432 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 4.527 4.340 -0.005 0.000 0.223 94 L C 0.559 177.473 176.870 0.074 0.000 1.113 94 L CA 0.000 54.849 54.840 0.014 0.000 0.861 94 L CB -0.013 41.987 42.059 -0.099 0.000 1.012 94 L HN 0.059 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 4.185 4.340 -0.005 0.000 0.299 95 R C -0.028 176.313 176.300 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 28.033 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.938 119.914 0.011 0.000 2.973 96 V HA 0.842 4.959 4.120 -0.005 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.293 126.109 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.006 4.320 -0.005 0.000 0.298 97 A C -1.082 176.412 177.584 -0.150 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.602 19.648 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.041 63.785 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.226 0.000 0.787 99 E N 1.067 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.205 4.350 -0.005 0.000 0.201 99 E C 1.071 177.637 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.086 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.722 120.877 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.410 4.350 -0.005 0.000 0.211 100 E C -0.535 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.467 29.700 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.496 120.463 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.960 4.556 -0.005 0.000 0.344 101 H C -2.581 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.718 54.224 56.048 -0.178 0.000 1.216 101 H CB 2.312 31.981 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 -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.101 62.704 63.100 -0.491 0.000 0.776 102 P CB 0.743 31.779 31.700 -1.106 0.000 0.881 103 T N 3.558 118.053 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.760 4.350 -0.005 0.000 0.297 103 T C -0.384 174.493 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.217 69.040 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.462 126.880 121.223 0.325 0.000 2.264 104 L HA 0.628 4.965 4.340 -0.005 0.000 0.289 104 L C -1.040 175.889 176.870 0.098 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.318 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.544 124.816 121.223 0.082 0.000 2.331 105 L HA 0.688 5.025 4.340 -0.005 0.000 0.268 105 L C 0.120 177.014 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.183 44.243 42.059 0.003 0.000 1.293 105 L HN 0.628 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.443 114.554 0.059 0.000 2.908 106 T HA 0.646 4.993 4.350 -0.005 0.000 0.290 106 T C -0.723 174.013 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.192 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.085 121.304 120.200 0.033 0.000 2.393 107 E HA 0.733 5.080 4.350 -0.005 0.000 0.265 107 E C -0.607 175.997 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 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 1.000 123.825 122.820 0.009 0.000 2.287 108 A HA 0.382 4.699 4.320 -0.005 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.865 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.554 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.405 118.793 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.611 4.340 -0.005 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.407 41.668 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.016 118.700 0.042 0.000 2.440 111 N HA 0.085 4.822 4.740 -0.005 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.020 52.075 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.068 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.222 31.700 0.090 0.000 0.785 113 K N 2.951 123.367 120.400 0.026 0.000 2.144 113 K HA -0.278 4.039 4.320 -0.005 0.000 0.209 113 K C 1.804 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.072 58.265 56.287 -0.157 0.000 0.927 113 K CB -0.571 31.739 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 -0.163 4.154 4.320 -0.005 0.000 0.218 114 A C 1.722 179.283 177.584 -0.038 0.000 1.169 114 A CA 1.596 53.581 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.456 118.292 118.700 0.079 0.000 2.171 115 N HA -0.091 4.646 4.740 -0.005 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.400 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 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.282 4.340 -0.005 0.000 0.235 116 R C 1.453 177.817 176.300 0.108 0.000 1.131 116 R CA 1.307 57.500 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.053 57.474 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.221 4.320 -0.005 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.371 57.471 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.292 118.349 119.600 0.068 0.000 2.460 119 M HA -0.037 4.439 4.480 -0.005 0.000 0.263 119 M C 1.017 177.333 176.300 0.026 0.000 1.071 119 M CA 1.661 57.122 55.300 0.268 0.000 1.096 119 M CB -0.471 32.411 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.666 115.211 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.250 4.350 -0.005 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.295 63.327 62.100 -0.114 0.000 1.141 120 T CB -0.215 68.650 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.978 120.761 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.218 4.340 -0.005 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.646 57.477 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 0.049 120.654 120.570 0.058 0.000 2.500 122 I HA -0.237 3.930 4.170 -0.005 0.000 0.252 122 I C 2.444 178.646 176.117 0.141 0.000 1.142 122 I CA 0.403 61.781 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.050 119.554 119.600 0.006 0.000 2.064 123 M HA -0.155 4.322 4.480 -0.005 0.000 0.260 123 M C 2.367 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.322 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 -0.093 4.431 4.527 -0.006 0.000 0.297 124 F C 2.415 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.131 59.054 58.000 -0.129 0.000 1.290 124 F CB -0.709 38.034 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.038 119.273 120.200 0.186 0.000 2.250 125 E HA -0.067 4.280 4.350 -0.005 0.000 0.192 125 E C 1.937 178.580 176.600 0.072 0.000 0.986 125 E CA 1.451 57.949 56.400 0.163 0.000 0.849 125 E CB -0.067 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.464 112.084 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.436 4.350 -0.005 0.000 0.249 126 T C 1.283 175.849 174.700 -0.224 0.000 1.039 126 T CA -0.110 61.902 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 1.846 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.923 4.527 -0.006 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 -0.449 38.549 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.846 119.646 118.700 0.167 0.000 2.738 128 N HA -0.180 4.557 4.740 -0.005 0.000 0.249 128 N C -0.636 174.923 175.510 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 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.041 117.892 119.914 0.031 0.000 2.881 129 V HA 0.422 4.539 4.120 -0.005 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.607 61.649 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 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.159 0.000 1.153 130 P CA 2.126 65.247 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.402 121.469 122.820 0.083 0.000 2.612 131 A HA 0.739 5.055 4.320 -0.005 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 1.153 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 -0.460 119.314 119.600 0.291 0.000 3.079 132 M HA 0.930 5.407 4.480 -0.005 0.000 0.277 132 M C -1.070 175.588 176.300 0.597 0.000 1.317 132 M CA -0.707 54.782 55.300 0.314 0.000 0.793 132 M CB 1.388 33.871 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.826 119.630 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.195 4.550 -0.006 0.000 0.322 133 Y C -2.363 173.582 175.900 0.075 0.000 1.218 133 Y CA -1.093 57.097 58.100 0.150 0.000 1.116 133 Y CB 1.679 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 5.711 125.383 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.936 4.120 -0.005 0.000 0.285 134 V C 0.032 175.915 176.094 -0.353 0.000 1.014 134 V CA -0.207 61.954 62.300 -0.232 0.000 0.831 134 V CB 0.926 32.666 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 5.149 4.320 -0.005 0.000 0.302 135 A C -0.329 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.461 52.037 -0.045 0.000 0.823 135 A CB 0.540 19.577 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.218 121.761 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.228 4.170 -0.005 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.009 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.325 39.282 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.203 123.978 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.117 4.340 -0.005 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.002 57.793 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 0.444 123.235 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.120 4.320 -0.005 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.666 53.682 52.037 -0.034 0.000 0.645 138 A CB -0.837 18.124 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.218 119.681 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.871 64.166 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.683 120.561 121.223 0.034 0.000 2.156 140 L HA -0.080 4.256 4.340 -0.005 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.097 55.982 54.840 0.075 0.000 0.770 140 L CB -0.561 41.513 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.203 115.935 115.700 0.054 0.000 2.368 141 S HA -0.162 4.304 4.470 -0.005 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.185 59.411 58.200 0.044 0.000 0.999 141 S CB -0.238 62.980 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.543 121.795 121.223 0.049 0.000 2.012 142 L HA -0.108 4.229 4.340 -0.005 0.000 0.210 142 L C 2.072 178.976 176.870 0.056 0.000 1.073 142 L CA 1.788 56.655 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 0.024 120.304 120.300 -0.034 0.000 2.242 143 Y HA -0.145 4.402 4.550 -0.005 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.279 59.355 58.100 -0.040 0.000 1.181 143 Y CB -0.583 37.845 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.744 121.962 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.209 4.320 -0.005 0.000 0.219 144 A C 2.119 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.462 53.372 52.037 -0.213 0.000 0.671 144 A CB -1.026 17.940 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.821 113.810 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.890 4.470 -0.005 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.543 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.604 3.960 -0.005 0.000 0.229 146 G HA3 -0.352 3.604 3.960 -0.005 0.000 0.229 146 G C 0.348 175.193 174.900 -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 0.438 120.916 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.004 4.340 -0.005 0.000 0.266 147 R C 1.116 177.450 176.300 0.056 0.000 1.157 147 R CA 0.598 56.702 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.821 110.743 114.554 0.017 0.000 2.975 148 T HA 0.166 4.513 4.350 -0.005 0.000 0.261 148 T C 0.021 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.394 69.249 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.097 4.350 -0.005 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.335 61.705 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.580 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.992 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.443 3.960 -0.005 0.000 0.294 150 G HA3 0.487 4.443 3.960 -0.005 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.437 120.997 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.820 4.170 -0.005 0.000 0.289 151 I C -0.828 175.281 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.789 39.753 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.270 4.387 4.120 -0.005 0.000 0.278 152 V C -0.109 175.992 176.094 0.011 0.000 1.037 152 V CA -0.581 61.720 62.300 0.001 0.000 0.900 152 V CB 1.486 33.308 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.916 126.152 121.223 0.023 0.000 2.255 153 L HA 0.584 4.921 4.340 -0.005 0.000 0.289 153 L C -0.506 176.383 176.870 0.033 0.000 1.046 153 L CA 0.268 55.127 54.840 0.032 0.000 0.816 153 L CB 0.912 42.995 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.897 123.327 120.400 0.050 0.000 2.308 154 D HA 0.504 5.141 4.640 -0.005 0.000 0.242 154 D C -1.422 174.913 176.300 0.058 0.000 1.059 154 D CA 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.865 42.702 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.942 117.659 115.700 0.029 0.000 2.750 155 S HA 0.682 5.149 4.470 -0.005 0.000 0.276 155 S C 0.001 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.382 57.824 58.200 0.011 0.000 1.047 155 S CB 0.735 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.689 111.496 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.221 3.960 -0.005 0.000 0.194 156 G HA3 0.264 4.221 3.960 -0.005 0.000 0.194 156 G C 0.248 175.149 174.900 0.001 0.000 1.417 156 G CA 0.123 45.224 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.398 119.006 120.400 0.007 0.000 2.338 157 D HA 0.161 4.798 4.640 -0.005 0.000 0.224 157 D C 2.203 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.335 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.504 108.299 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.228 3.960 -0.005 0.000 0.206 158 G HA3 0.271 4.228 3.960 -0.005 0.000 0.206 158 G C 0.085 175.105 174.900 0.200 0.000 1.115 158 G CA 0.387 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 -1.441 118.536 119.914 0.105 0.000 2.914 159 V HA 0.787 4.904 4.120 -0.005 0.000 0.314 159 V C -0.599 175.465 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.492 115.946 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.102 4.350 -0.005 0.000 0.285 160 T C -1.039 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.182 69.985 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.668 119.717 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.065 4.556 -0.005 0.000 0.354 161 H C -0.984 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.592 119.364 118.700 0.121 0.000 2.448 162 N HA 0.444 5.181 4.740 -0.005 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.345 40.833 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.151 123.045 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.576 4.120 -0.005 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.777 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.473 33.229 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.122 63.100 -0.086 0.000 0.768 164 P CB 0.680 32.319 31.700 -0.103 0.000 0.856 165 I N 3.891 124.439 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.535 4.170 -0.005 0.000 0.291 165 I C -0.813 175.342 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.627 39.607 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.550 125.858 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.837 4.550 -0.002 0.000 0.331 166 Y C 0.359 176.313 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.536 58.100 0.058 0.000 1.167 166 Y CB 0.903 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.266 124.210 120.200 -0.427 0.000 2.450 167 E HA -0.286 4.061 4.350 -0.005 0.000 0.244 167 E C 1.126 177.714 176.600 -0.020 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.630 108.173 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.226 168 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.226 168 G C -0.124 174.833 174.900 0.095 0.000 0.996 168 G CA 0.098 45.218 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.774 123.089 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.225 4.550 -0.005 0.000 0.347 169 Y C 0.559 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.385 58.100 0.035 0.000 1.190 169 Y CB 0.451 38.948 38.460 0.062 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.032 129.614 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.598 4.320 -0.005 0.000 0.242 170 A C -0.533 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.346 51.439 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.907 126.822 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.558 4.340 -0.005 0.000 0.280 171 L C -1.019 175.507 176.870 -0.574 0.000 1.111 171 L CA -1.540 52.974 54.840 -0.542 0.000 0.909 171 L CB 0.921 42.776 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 0.989 178.150 177.300 -0.232 0.000 1.158 172 P CA 1.808 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.720 117.337 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.019 4.556 -0.003 0.000 0.269 173 H C 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.828 56.869 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.591 4.320 -0.005 0.000 0.237 174 A C 0.869 178.368 177.584 -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 2.337 122.818 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.231 4.170 -0.005 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.774 62.031 61.300 -0.072 0.000 1.429 175 I CB 0.554 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.008 126.623 119.600 0.024 0.000 2.464 176 M HA 0.474 4.951 4.480 -0.005 0.000 0.308 176 M C -0.589 175.720 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.248 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.371 122.825 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.067 4.340 -0.005 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.671 31.810 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.252 125.310 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.723 4.340 -0.005 0.000 0.273 178 L C -1.193 175.531 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.709 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.842 126.077 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.930 4.640 -0.005 0.000 0.231 179 D C -0.689 175.509 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.400 40.060 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.678 119.474 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.202 4.340 -0.005 0.000 0.267 180 L C -0.943 175.893 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.567 43.567 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.574 125.384 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.146 4.320 -0.005 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 0.037 19.040 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.220 182 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.365 46.499 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.416 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.275 4.340 -0.005 0.000 0.231 183 R C 2.199 178.497 176.300 -0.004 0.000 1.136 183 R CA 1.838 57.927 56.100 -0.018 0.000 0.948 183 R CB -0.335 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.445 120.847 120.400 0.004 0.000 2.123 184 D HA -0.187 4.450 4.640 -0.005 0.000 0.196 184 D C 1.733 178.064 176.300 0.052 0.000 0.992 184 D CA 1.068 55.077 54.000 0.016 0.000 0.833 184 D CB -0.090 40.710 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.201 185 L HA -0.084 4.253 4.340 -0.005 0.000 0.212 185 L C 2.265 179.202 176.870 0.113 0.000 1.105 185 L CA 1.538 56.441 54.840 0.106 0.000 0.775 185 L CB -0.766 41.368 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.408 113.183 114.554 0.062 0.000 2.942 186 T HA -0.098 4.249 4.350 -0.005 0.000 0.265 186 T C 1.294 175.986 174.700 -0.014 0.000 1.062 186 T CA 1.184 63.290 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.024 120.388 120.400 0.020 0.000 2.234 187 D HA 0.019 4.655 4.640 -0.005 0.000 0.205 187 D C 1.439 177.769 176.300 0.049 0.000 0.962 187 D CA 0.432 54.440 54.000 0.013 0.000 0.855 187 D CB -0.171 40.641 40.800 0.019 0.000 0.951 187 D HN 0.411 nan 8.370 nan 0.000 0.500 188 Y N 1.000 121.284 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.515 4.550 -0.005 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.254 121.388 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.226 56.917 54.840 -0.248 0.000 0.747 189 L CB -1.077 40.896 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.331 119.799 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.177 4.480 -0.005 0.000 0.256 190 M C 2.203 178.446 176.300 -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 -0.148 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 -0.094 4.223 4.320 -0.005 0.000 0.208 191 K C 1.671 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.613 30.843 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.053 4.113 4.170 -0.005 0.000 0.266 192 I C 1.654 177.710 176.117 -0.103 0.000 1.257 192 I CA 0.817 61.955 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.515 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.452 122.670 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.362 4.340 -0.005 0.000 0.211 193 L C 2.640 179.766 176.870 0.426 0.000 1.075 193 L CA 2.030 57.002 54.840 0.220 0.000 0.830 193 L CB -0.520 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.646 111.105 114.554 0.329 0.000 2.904 194 T HA -0.187 4.160 4.350 -0.005 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.272 63.512 62.100 0.233 0.000 1.137 194 T CB -0.381 68.594 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.628 120.837 120.200 0.015 0.000 2.204 195 E HA -0.107 4.239 4.350 -0.005 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.252 56.624 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.228 120.683 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.296 4.340 -0.005 0.000 0.199 196 R C 0.213 176.282 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.241 30.032 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.441 109.037 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.234 197 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.234 197 G C -0.961 173.614 174.900 -0.542 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.808 119.424 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.384 4.550 -0.005 0.000 0.331 198 Y C 0.304 175.997 175.900 -0.346 0.000 1.197 198 Y CA -1.306 56.640 58.100 -0.257 0.000 1.079 198 Y CB 1.960 40.208 38.460 -0.353 0.000 1.298 198 Y HN 0.337 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 5.055 4.470 -0.005 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.034 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 4.418 124.380 119.950 0.019 0.000 2.307 200 F HA 0.303 4.827 4.527 -0.005 0.000 0.369 200 F C 1.167 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.659 39.647 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.429 119.914 0.063 0.000 2.484 201 V HA 0.090 4.207 4.120 -0.005 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.684 63.007 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 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.258 112.321 114.554 0.041 0.000 2.788 202 T HA 0.157 4.504 4.350 -0.005 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.761 62.100 0.037 0.000 1.005 202 T CB 1.018 69.902 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.149 114.426 114.554 0.036 0.000 2.962 203 T HA 0.044 4.391 4.350 -0.005 0.000 0.270 203 T C 1.939 176.661 174.700 0.037 0.000 1.088 203 T CA 1.031 63.151 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.458 123.302 122.820 0.040 0.000 2.206 204 A HA 0.089 4.406 4.320 -0.005 0.000 0.211 204 A C 2.115 179.743 177.584 0.072 0.000 1.158 204 A CA 0.644 52.709 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.141 120.118 120.200 0.099 0.000 2.110 205 E HA -0.053 4.294 4.350 -0.005 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.888 57.401 56.400 0.188 0.000 0.840 205 E CB -0.556 29.278 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.218 122.782 120.500 0.106 0.000 2.115 206 R HA -0.232 4.105 4.340 -0.005 0.000 0.239 206 R C 2.070 178.345 176.300 -0.042 0.000 1.133 206 R CA 2.433 58.547 56.100 0.023 0.000 0.935 206 R CB -0.648 29.671 30.300 0.032 0.000 0.853 206 R HN 0.202 nan 8.270 nan 0.000 0.433 207 E N -0.468 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.566 57.956 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.473 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.095 120.640 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.034 4.170 -0.005 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 1.069 120.812 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.849 4.120 -0.005 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 -0.361 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.168 4.340 -0.005 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 0.143 120.486 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.562 4.640 -0.005 0.000 0.208 211 D C 1.846 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.524 54.491 54.000 -0.054 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 0.737 121.120 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.953 4.170 -0.005 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.743 61.821 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 -0.072 0.000 2.034 213 K HA -0.286 4.031 4.320 -0.005 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.184 58.506 56.287 0.059 0.000 0.931 213 K CB -0.122 32.418 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.153 120.405 120.200 0.085 0.000 2.031 214 E HA -0.183 4.164 4.350 -0.005 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 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.823 120.400 0.111 0.000 2.025 215 K HA -0.048 4.269 4.320 -0.005 0.000 0.207 215 K C 2.142 178.859 176.600 0.194 0.000 1.049 215 K CA 0.968 57.345 56.287 0.150 0.000 0.933 215 K CB 0.029 32.637 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.252 121.574 121.223 0.164 0.000 2.513 216 L HA 0.103 4.440 4.340 -0.005 0.000 0.222 216 L C 0.846 177.834 176.870 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 42.364 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.606 120.073 119.300 0.279 0.000 2.644 217 C HA 0.270 4.727 4.460 -0.005 0.000 0.417 217 C C -0.010 175.382 174.990 0.669 0.000 1.304 217 C CA -0.134 59.107 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 0.622 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.131 4.550 -0.005 0.000 0.347 218 Y C -0.064 175.988 175.900 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 2.724 122.775 119.914 0.227 0.000 2.349 219 V HA 0.670 4.787 4.120 -0.005 0.000 0.284 219 V C -0.086 175.832 176.094 -0.295 0.000 1.014 219 V CA -1.059 61.327 62.300 0.143 0.000 0.826 219 V CB 0.864 32.812 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.050 128.384 122.820 -0.810 0.000 2.354 220 A HA 0.805 5.122 4.320 -0.005 0.000 0.269 220 A C -0.140 176.741 177.584 -1.170 0.000 1.109 220 A CA -0.428 51.071 52.037 -0.895 0.000 0.800 220 A CB 0.448 18.959 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.102 120.756 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.986 4.340 -0.005 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.602 42.491 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.783 122.008 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.379 4.640 -0.005 0.000 0.239 222 D C 0.138 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.645 40.076 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.697 120.543 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.558 4.527 -0.006 0.000 0.298 223 F C 2.243 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.256 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 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.367 120.638 120.200 0.117 0.000 2.001 224 E HA -0.204 4.142 4.350 -0.005 0.000 0.195 224 E C 0.818 177.452 176.600 0.057 0.000 1.002 224 E CA 1.251 57.700 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 0.819 119.526 118.700 0.011 0.000 2.597 225 N HA -0.012 4.725 4.740 -0.005 0.000 0.269 225 N C 0.078 175.574 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.908 39.388 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.138 120.043 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.556 4.350 -0.005 0.000 0.208 226 E C 1.686 178.365 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.514 120.267 119.600 0.256 0.000 2.099 227 M HA 0.054 4.530 4.480 -0.005 0.000 0.262 227 M C 2.252 178.660 176.300 0.181 0.000 1.067 227 M CA 1.673 57.174 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 0.489 123.377 122.820 0.114 0.000 1.892 228 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 228 A C 2.291 179.917 177.584 0.070 0.000 1.188 228 A CA 2.635 54.715 52.037 0.072 0.000 0.631 228 A CB -1.331 17.697 19.000 0.047 0.000 0.822 228 A HN 0.574 nan 8.150 nan 0.000 0.447 229 T N 0.419 115.017 114.554 0.073 0.000 2.746 229 T HA -0.030 4.317 4.350 -0.005 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.602 63.743 62.100 0.069 0.000 1.142 229 T CB -0.608 68.293 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.800 124.711 122.820 0.151 0.000 1.917 230 A HA 0.070 4.387 4.320 -0.005 0.000 0.219 230 A C 2.713 180.347 177.584 0.084 0.000 1.182 230 A CA 2.014 54.140 52.037 0.149 0.000 0.633 230 A CB -1.246 17.870 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.641 122.223 122.820 0.073 0.000 1.877 231 A HA -0.055 4.262 4.320 -0.005 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.972 54.036 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 -0.129 115.593 115.700 0.037 0.000 2.442 232 S HA -0.005 4.462 4.470 -0.005 0.000 0.236 232 S C 0.730 175.347 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.468 62.749 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.930 117.652 115.700 0.037 0.000 3.310 233 S HA -0.120 4.347 4.470 -0.005 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 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 1.687 117.410 115.700 0.039 0.000 2.671 234 S HA 0.645 5.112 4.470 -0.005 0.000 0.272 234 S C 0.853 175.473 174.600 0.034 0.000 1.174 234 S CA -0.264 57.957 58.200 0.035 0.000 1.004 234 S CB 1.120 64.344 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.492 116.210 115.700 0.030 0.000 3.456 235 S HA 0.188 4.655 4.470 -0.005 0.000 0.229 235 S C 0.977 175.595 174.600 0.030 0.000 1.416 235 S CA -0.388 57.829 58.200 0.027 0.000 1.197 235 S CB -1.288 61.926 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 0.039 0.000 2.354 236 L HA 0.393 4.730 4.340 -0.005 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.063 54.805 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.466 120.200 0.027 0.000 2.459 237 E HA 0.028 4.375 4.350 -0.005 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.647 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 0.708 121.115 120.400 0.012 0.000 2.656 238 K HA 0.199 4.515 4.320 -0.005 0.000 0.253 238 K C -1.320 175.310 176.600 0.051 0.000 1.002 238 K CA -0.151 56.147 56.287 0.019 0.000 0.880 238 K CB 1.601 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.983 118.718 115.700 0.058 0.000 2.475 239 S HA 0.365 4.832 4.470 -0.005 0.000 0.281 239 S C -1.339 173.323 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.069 123.362 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.964 4.550 -0.005 0.000 0.337 240 Y C -0.014 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.566 125.593 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.636 4.350 -0.005 0.000 0.284 241 E C -0.932 175.576 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.769 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.780 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.103 4.439 4.340 -0.005 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.610 54.323 54.840 0.155 0.000 0.841 242 L CB -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.537 176.774 177.300 0.018 0.000 1.148 243 P CA 1.267 64.395 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 4.739 4.640 -0.005 0.000 0.276 244 D C 1.642 177.941 176.300 -0.002 0.000 1.190 244 D CA -0.205 53.798 54.000 0.006 0.000 1.095 244 D CB -0.141 40.663 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.886 107.912 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.726 3.960 -0.005 0.000 0.215 245 G HA3 -0.230 3.726 3.960 -0.005 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.299 121.102 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.237 4.340 -0.005 0.000 0.323 246 Q C 0.571 176.579 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.059 27.680 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.304 121.228 119.914 0.018 0.000 2.409 247 V HA 0.187 4.304 4.120 -0.005 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.293 62.024 62.300 0.027 0.000 1.066 247 V CB 0.094 31.929 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.661 125.243 120.570 0.019 0.000 2.440 248 I HA 0.505 4.672 4.170 -0.005 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.288 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.798 39.642 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 5.010 4.350 -0.005 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.551 69.497 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.316 124.936 120.570 0.083 0.000 2.497 250 I HA 0.435 4.601 4.170 -0.005 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.273 61.054 61.300 0.046 0.000 1.071 250 I CB 1.863 39.866 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.903 112.701 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.217 251 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.346 45.440 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.317 119.950 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.717 4.740 -0.005 0.000 0.187 252 N C 1.961 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.091 53.964 53.050 -0.296 0.000 0.851 252 N CB -0.235 38.150 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.208 122.185 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.011 4.350 -0.005 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.027 57.245 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 4.110 4.340 -0.005 0.000 0.259 254 R C 2.128 178.485 176.300 0.095 0.000 1.154 254 R CA 2.542 58.607 56.100 -0.058 0.000 0.976 254 R CB -0.365 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 -2.210 117.844 119.950 0.173 0.000 2.724 255 F HA 0.369 4.893 4.527 -0.005 0.000 0.306 255 F C 1.480 177.371 175.800 0.152 0.000 1.100 255 F CA -0.579 57.614 58.000 0.322 0.000 1.255 255 F CB -0.204 39.134 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.500 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.248 4.340 -0.005 0.000 0.223 256 R C 2.165 178.648 176.300 0.305 0.000 1.092 256 R CA 1.211 57.374 56.100 0.106 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.425 120.838 119.300 0.189 0.000 2.508 257 C HA 0.046 4.503 4.460 -0.005 0.000 0.280 257 C C -0.608 174.373 174.990 -0.015 0.000 1.262 257 C CA 0.486 59.638 59.018 0.223 0.000 1.706 257 C CB -0.827 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 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.145 64.093 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.718 119.321 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.205 4.350 -0.005 0.000 0.199 259 E C 1.090 177.263 176.600 -0.712 0.000 1.008 259 E CA 1.114 57.130 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.835 115.023 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.222 4.350 -0.005 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.750 62.464 62.100 -0.642 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.283 120.688 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.268 4.340 -0.005 0.000 0.213 261 L C 1.957 178.462 176.870 -0.608 0.000 1.100 261 L CA 1.281 55.824 54.840 -0.495 0.000 0.765 261 L CB -0.490 41.219 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.057 118.840 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.594 4.527 -0.006 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.971 58.000 0.025 0.000 1.445 262 F CB 0.070 39.075 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.078 119.785 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.614 4.340 -0.005 0.000 0.255 263 Q C -2.151 173.673 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.071 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 -0.131 nan 4.420 nan 0.000 0.229 264 P C 0.757 178.021 177.300 -0.060 0.000 1.160 264 P CA 0.787 63.809 63.100 -0.131 0.000 0.777 264 P CB 0.418 32.059 31.700 -0.098 0.000 0.814 265 S N -1.525 114.179 115.700 0.006 0.000 2.440 265 S HA -0.165 4.302 4.470 -0.005 0.000 0.238 265 S C 1.566 176.261 174.600 0.158 0.000 1.010 265 S CA 0.925 59.172 58.200 0.078 0.000 0.972 265 S CB -1.570 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 2.355 122.221 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.715 4.527 -0.005 0.000 0.300 266 F C 1.641 177.299 175.800 -0.236 0.000 1.083 266 F CA -0.241 57.638 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 -4.207 116.345 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.712 4.170 -0.005 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 38.140 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 3.687 3.960 -0.005 0.000 0.263 268 G HA3 -0.269 3.687 3.960 -0.005 0.000 0.263 268 G C 0.101 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.405 45.507 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.105 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.779 4.480 -0.005 0.000 0.355 269 M C 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.511 54.769 55.300 -0.034 0.000 1.069 269 M CB 1.180 33.745 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.380 4.350 -0.005 0.000 0.194 270 E C 0.661 177.247 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.555 116.232 115.700 -0.038 0.000 2.580 271 S HA 0.365 4.832 4.470 -0.005 0.000 0.266 271 S C 0.617 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.287 57.884 58.200 -0.048 0.000 1.008 271 S CB 1.335 64.494 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.392 124.181 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.981 4.320 -0.005 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.584 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.345 nan 8.150 nan 0.000 0.499 273 G N -1.366 107.367 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.425 3.960 -0.005 0.000 0.332 273 G HA3 0.468 4.425 3.960 -0.005 0.000 0.332 273 G C 0.659 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.505 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.384 3.782 4.170 -0.005 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.546 63.825 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.567 118.624 119.070 0.202 0.000 2.395 275 H HA -0.015 4.538 4.556 -0.005 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.502 57.676 56.048 0.210 0.000 1.356 275 H CB -0.759 29.152 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.401 120.186 120.200 -0.690 0.000 2.107 276 E HA -0.071 4.275 4.350 -0.005 0.000 0.191 276 E C 1.951 178.529 176.600 -0.038 0.000 0.982 276 E CA 1.292 57.520 56.400 -0.286 0.000 0.809 276 E CB 0.167 29.675 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.234 114.737 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.252 4.350 -0.005 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.376 63.460 62.100 -0.026 0.000 1.139 277 T CB -0.231 68.602 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.544 114.554 0.044 0.000 2.665 278 T HA -0.164 4.183 4.350 -0.005 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.543 63.676 62.100 0.054 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.984 122.284 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.442 4.550 -0.004 0.000 0.288 279 Y C 2.143 178.036 175.900 -0.010 0.000 1.136 279 Y CA 1.521 59.634 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 -0.943 117.817 118.700 0.100 0.000 2.223 280 N HA -0.189 4.548 4.740 -0.005 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.013 54.065 53.050 0.002 0.000 0.863 280 N CB -0.259 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 0.639 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.424 4.470 -0.005 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.897 59.036 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 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.311 120.738 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.044 4.170 -0.005 0.000 0.242 282 I C 1.836 177.767 176.117 -0.311 0.000 1.091 282 I CA 1.050 62.149 61.300 -0.335 0.000 1.368 282 I CB -0.187 37.474 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.449 4.480 -0.005 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.091 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.666 118.677 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.504 4.320 -0.005 0.000 0.195 284 K C -0.082 176.529 176.600 0.019 0.000 1.031 284 K CA -0.024 56.249 56.287 -0.024 0.000 1.079 284 K CB 0.479 32.973 32.500 -0.009 0.000 0.857 284 K HN 0.284 nan 8.250 nan 0.000 0.535 285 C N 1.204 120.490 119.300 -0.024 0.000 2.325 285 C HA 0.190 4.646 4.460 -0.005 0.000 0.370 285 C C 0.406 175.392 174.990 -0.007 0.000 1.217 285 C CA -0.981 58.040 59.018 0.005 0.000 2.254 285 C CB 1.046 28.760 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.127 120.522 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.700 4.640 -0.005 0.000 0.238 286 D C 0.859 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.054 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 2.177 122.735 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.958 4.170 -0.005 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 0.878 121.277 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.584 4.640 -0.005 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.565 55.571 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 -1.912 118.659 120.570 0.002 0.000 3.603 289 I HA 0.084 4.251 4.170 -0.005 0.000 0.297 289 I C 1.865 178.022 176.117 0.065 0.000 1.269 289 I CA 0.030 61.363 61.300 0.055 0.000 1.361 289 I CB 0.068 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.533 123.057 120.500 0.040 0.000 2.152 290 R HA -0.096 4.241 4.340 -0.005 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 0.842 121.347 120.400 0.175 0.000 2.211 291 K HA -0.122 4.195 4.320 -0.005 0.000 0.203 291 K C 0.912 177.617 176.600 0.176 0.000 1.050 291 K CA 1.369 57.779 56.287 0.206 0.000 0.945 291 K CB -0.070 32.506 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.370 121.848 120.400 0.130 0.000 2.084 292 D HA -0.074 4.563 4.640 -0.005 0.000 0.196 292 D C 2.088 178.434 176.300 0.078 0.000 0.985 292 D CA 0.810 54.873 54.000 0.104 0.000 0.826 292 D CB -0.126 40.749 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.622 121.223 0.039 0.000 2.043 293 L HA -0.206 4.131 4.340 -0.005 0.000 0.212 293 L C 2.323 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.763 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.745 119.577 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.470 4.550 -0.006 0.000 0.291 294 Y C 2.274 178.196 175.900 0.038 0.000 1.137 294 Y CA 0.953 59.077 58.100 0.041 0.000 1.202 294 Y CB -0.526 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.744 122.189 122.820 0.189 0.000 2.337 295 A HA 0.134 4.451 4.320 -0.005 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.135 52.242 52.037 0.117 0.000 0.870 295 A CB -0.379 18.674 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.531 119.273 118.700 0.069 0.000 2.673 296 N HA 0.068 4.805 4.740 -0.005 0.000 0.265 296 N C -1.474 174.054 175.510 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 0.586 119.312 118.700 0.044 0.000 2.469 297 N HA 0.216 4.952 4.740 -0.005 0.000 0.239 297 N C -0.748 174.783 175.510 0.034 0.000 1.053 297 N CA -0.122 52.953 53.050 0.040 0.000 0.937 297 N CB 0.949 39.477 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.944 123.871 119.914 0.022 0.000 2.481 298 V HA 0.355 4.472 4.120 -0.005 0.000 0.286 298 V C 0.179 176.284 176.094 0.019 0.000 1.042 298 V CA -0.489 61.821 62.300 0.017 0.000 0.928 298 V CB 1.418 33.248 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.641 124.252 119.600 0.018 0.000 2.336 299 M HA 0.577 5.053 4.480 -0.005 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 1.835 34.448 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.142 117.845 115.700 0.005 0.000 2.579 300 S HA 1.016 5.483 4.470 -0.005 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 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.596 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.363 3.960 -0.005 0.000 0.686 301 G HA3 0.406 4.363 3.960 -0.005 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.305 108.433 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.894 3.960 -0.005 0.000 0.219 302 G HA3 -0.062 3.894 3.960 -0.005 0.000 0.219 302 G C 1.739 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.322 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.343 4.350 -0.005 0.000 0.260 303 T C 2.378 176.923 174.700 -0.257 0.000 1.139 303 T CA 1.552 63.508 62.100 -0.240 0.000 1.085 303 T CB -0.219 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.813 113.644 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.564 4.350 -0.005 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.136 61.921 62.100 -0.072 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.706 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.694 4.480 -0.005 0.000 0.258 305 M C -0.326 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.095 55.266 55.300 -0.215 0.000 1.111 305 M CB -0.720 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.156 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.540 4.550 -0.006 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.712 56.401 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 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 1.586 64.580 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 2.306 111.036 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.248 308 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.248 308 G C 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.091 120.507 120.570 0.047 0.000 2.406 309 I HA 0.271 4.438 4.170 -0.005 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.052 63.446 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.305 123.158 122.820 0.055 0.000 1.872 310 A HA -0.186 4.131 4.320 -0.005 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.856 53.916 52.037 0.039 0.000 0.614 310 A CB -0.740 18.268 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.526 119.855 120.400 -0.033 0.000 2.104 311 D HA -0.145 4.492 4.640 -0.005 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.877 54.836 54.000 -0.067 0.000 0.830 311 D CB -0.326 40.419 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 -0.046 4.291 4.340 -0.005 0.000 0.234 312 R C 2.149 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.693 56.633 56.100 -0.266 0.000 0.952 312 R CB -0.421 29.639 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.605 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.138 4.339 4.480 -0.005 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.283 56.637 55.300 0.089 0.000 1.114 313 M CB -0.681 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.377 120.187 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.396 57.206 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 0.285 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.799 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.289 4.320 -0.005 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.366 56.606 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.862 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.253 4.350 -0.005 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.965 57.301 56.400 -0.107 0.000 0.803 316 E CB 0.055 29.650 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.174 119.453 120.570 0.096 0.000 3.030 317 I HA -0.038 4.128 4.170 -0.005 0.000 0.270 317 I C 2.191 178.364 176.117 0.092 0.000 1.211 317 I CA 0.939 62.338 61.300 0.164 0.000 1.479 317 I CB -0.526 37.643 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.927 115.499 114.554 0.030 0.000 2.684 318 T HA -0.111 4.236 4.350 -0.005 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.466 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.033 122.833 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.798 4.320 -0.005 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.308 52.316 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 -2.183 119.005 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.686 4.340 -0.005 0.000 0.246 320 L C 1.170 178.016 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.964 54.840 -0.162 0.000 0.919 320 L CB 0.254 42.090 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.886 123.737 122.820 0.052 0.000 2.340 321 A HA 0.514 4.831 4.320 -0.005 0.000 0.268 321 A C -2.324 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.014 0.000 0.803 321 A CB -0.327 18.463 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 0.631 177.885 177.300 -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 32.410 31.700 -0.007 0.000 0.799 323 S N 1.420 117.089 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.321 4.470 -0.005 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.768 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.966 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 -0.987 113.540 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.499 4.350 -0.005 0.000 0.266 324 T C 0.413 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.632 121.177 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.925 4.480 -0.005 0.000 0.329 325 M C -0.340 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.904 54.319 55.300 -0.128 0.000 1.053 325 M CB 1.585 33.992 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.180 123.549 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.808 4.320 -0.005 0.000 0.270 326 K C -1.456 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.747 124.325 120.570 0.012 0.000 2.488 327 I HA 0.338 4.505 4.170 -0.005 0.000 0.299 327 I C -0.519 175.642 176.117 0.075 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.457 39.479 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.409 126.867 120.400 0.097 0.000 2.635 328 K HA 0.392 4.709 4.320 -0.005 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.461 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.416 4.170 -0.005 0.000 0.290 329 I C -0.051 176.085 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.013 38.021 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.286 125.873 120.570 0.028 0.000 2.371 330 I HA 0.444 4.611 4.170 -0.005 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.332 39.339 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.733 130.557 122.820 0.006 0.000 2.702 331 A HA 0.747 5.064 4.320 -0.005 0.000 0.305 331 A C -2.550 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.816 52.037 -0.001 0.000 0.745 331 A CB -0.183 18.818 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.231 61.859 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 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 1.477 64.557 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 0.668 120.851 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.273 4.350 -0.005 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.033 0.000 0.867 334 E CB -1.134 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 2.334 122.789 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.041 4.340 -0.005 0.000 0.253 335 R C 1.548 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.905 57.962 56.100 -0.072 0.000 0.994 335 R CB -0.779 29.484 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.606 119.639 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.191 4.320 -0.005 0.000 0.201 336 K C 0.186 176.561 176.600 -0.375 0.000 1.046 336 K CA 1.183 57.254 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.779 121.098 120.300 0.033 0.000 2.696 337 Y HA 0.352 4.898 4.550 -0.006 0.000 0.260 337 Y C 1.501 177.482 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.412 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 4.275 4.470 -0.005 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.184 58.200 0.116 0.000 1.042 338 S CB -0.438 62.796 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.953 119.914 0.132 0.000 2.250 339 V HA -0.259 3.858 4.120 -0.005 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 0.078 121.416 121.300 0.065 0.000 2.381 340 W HA -0.091 4.566 4.660 -0.005 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.548 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 0.217 120.932 120.570 0.243 0.000 2.315 341 I HA -0.162 4.005 4.170 -0.005 0.000 0.248 341 I C 2.617 178.702 176.117 -0.054 0.000 1.117 341 I CA 1.444 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 3.777 3.960 -0.005 0.000 0.219 342 G HA3 -0.180 3.777 3.960 -0.005 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 3.855 3.960 -0.005 0.000 0.215 343 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.217 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 -0.554 0.000 2.368 344 S HA -0.057 4.410 4.470 -0.005 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.009 58.930 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 0.821 121.299 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.008 4.170 -0.005 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.107 62.367 61.300 -0.066 0.000 1.324 345 I CB -0.400 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 -0.221 4.116 4.340 -0.005 0.000 0.212 346 L C 2.380 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.374 57.034 54.840 -0.299 0.000 0.753 346 L CB -0.698 41.081 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.470 120.976 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.249 4.320 -0.005 0.000 0.217 347 A C 2.322 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.233 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 -0.828 114.839 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.679 4.470 -0.005 0.000 0.220 348 S C 0.721 175.356 174.600 0.059 0.000 0.997 348 S CA -0.301 57.926 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 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.319 121.223 0.022 0.000 2.514 349 L HA 0.108 4.445 4.340 -0.005 0.000 0.280 349 L C 1.343 178.274 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.347 42.428 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.589 117.335 115.700 0.077 0.000 2.383 350 S HA -0.158 4.309 4.470 -0.005 0.000 0.229 350 S C 1.423 176.065 174.600 0.069 0.000 1.030 350 S CA 1.883 60.124 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 -0.760 113.831 114.554 0.063 0.000 3.107 351 T HA 0.257 4.604 4.350 -0.005 0.000 0.249 351 T C 1.066 175.775 174.700 0.015 0.000 1.096 351 T CA -0.136 61.984 62.100 0.034 0.000 1.012 351 T CB -0.307 68.571 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.814 121.685 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.746 4.527 -0.006 0.000 0.297 352 F C 2.404 178.040 175.800 -0.273 0.000 1.124 352 F CA 0.110 57.936 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.487 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.114 4.340 -0.005 0.000 0.206 353 Q C 1.775 177.780 176.000 0.009 0.000 0.987 353 Q CA 1.872 57.771 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.987 118.745 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.269 4.340 -0.005 0.000 0.212 354 Q C 1.076 176.941 176.000 -0.225 0.000 0.970 354 Q CA 0.594 56.328 55.803 -0.116 0.000 0.941 354 Q CB -0.175 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 -1.314 117.965 119.600 -0.536 0.000 2.382 355 M HA 0.196 4.673 4.480 -0.005 0.000 0.247 355 M C -0.435 175.574 176.300 -0.485 0.000 1.104 355 M CA -0.165 54.794 55.300 -0.568 0.000 1.030 355 M CB 0.174 32.280 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.960 122.968 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.669 4.660 -0.004 0.000 0.335 356 W C -0.050 176.491 176.519 0.035 0.000 1.382 356 W CA -0.544 56.708 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 4.677 125.523 120.570 0.460 0.000 2.436 357 I HA 0.009 4.176 4.170 -0.005 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.279 61.244 61.300 0.373 0.000 1.372 357 I CB -0.741 37.498 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.244 117.918 114.554 0.200 0.000 2.918 358 T HA 0.310 4.657 4.350 -0.005 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 70.257 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.565 120.821 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.106 4.320 -0.005 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.295 57.357 56.287 -0.376 0.000 0.931 359 K CB -0.558 31.859 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.893 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.158 4.340 -0.005 0.000 0.202 360 Q C 1.951 177.908 176.000 -0.070 0.000 0.985 360 Q CA 1.977 57.739 55.803 -0.067 0.000 0.839 360 Q CB -0.209 28.506 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.374 119.798 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.113 4.350 -0.005 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.853 58.243 56.400 -0.017 0.000 0.812 361 E CB -0.435 29.287 29.700 0.036 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.677 121.822 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.339 4.550 -0.006 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.858 59.792 58.100 -0.277 0.000 1.121 362 Y CB -0.336 37.721 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.304 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.454 4.640 -0.005 0.000 0.207 363 D C 1.738 177.900 176.300 -0.230 0.000 0.983 363 D CA 1.684 55.518 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.517 119.578 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.494 4.350 -0.005 0.000 0.192 364 E C 1.623 178.151 176.600 -0.120 0.000 0.973 364 E CA 0.373 56.699 56.400 -0.123 0.000 0.851 364 E CB 0.398 30.051 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.487 4.804 4.320 -0.005 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.536 52.037 -0.076 0.000 0.923 365 A CB 0.295 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 -0.364 108.305 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.628 366 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.628 366 G C -1.607 173.332 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.574 64.924 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.304 0.000 0.771 368 S N -0.644 115.164 115.700 0.181 0.000 2.374 368 S HA -0.217 4.249 4.470 -0.005 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.124 59.427 58.200 0.172 0.000 1.024 368 S CB -1.038 62.225 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.940 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.011 4.170 -0.005 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 -0.594 37.496 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.489 119.530 119.914 0.176 0.000 2.951 370 V HA -0.192 3.925 4.120 -0.005 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.651 64.027 62.300 0.126 0.000 1.109 370 V CB -0.886 31.036 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.599 119.070 0.055 0.000 2.457 371 H HA -0.015 4.538 4.556 -0.005 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.543 57.612 56.048 0.035 0.000 1.309 371 H CB -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.337 4.340 -0.005 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