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_3 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 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 -0.000 0.000 0.222 2 E C 1.033 177.580 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.070 56.400 -0.063 0.000 0.902 2 E CB -0.204 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 -2.150 118.213 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.652 4.640 -0.000 0.000 0.223 3 D C 1.306 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.037 0.000 2.085 4 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.188 58.628 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 -1.969 112.618 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 5 T C 1.971 176.766 174.700 0.158 0.000 1.043 5 T CA 1.447 63.584 62.100 0.063 0.000 1.140 5 T CB -0.629 68.241 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.859 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 4.350 -0.000 0.000 0.268 6 T C 1.034 175.916 174.700 0.304 0.000 1.109 6 T CA 0.507 62.735 62.100 0.214 0.000 1.119 6 T CB -0.461 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.683 nan 8.240 nan 0.000 0.503 7 A N 1.747 124.688 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 -0.000 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.393 51.745 52.037 0.168 0.000 0.790 7 A CB 0.034 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.370 123.653 121.223 0.099 0.000 2.344 8 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 8 L C -0.658 176.217 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.701 43.705 42.059 -0.092 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.271 121.177 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 9 V C -0.814 175.358 176.094 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 4.419 123.772 119.300 0.089 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.000 0.000 0.324 10 C C -0.523 174.556 174.990 0.148 0.000 1.226 10 C CA -0.460 58.644 59.018 0.143 0.000 1.450 10 C CB 0.260 28.035 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.339 120.400 0.218 0.000 2.412 11 D HA 0.269 4.908 4.640 -0.000 0.000 0.224 11 D C -0.290 176.060 176.300 0.084 0.000 1.093 11 D CA 0.099 54.198 54.000 0.165 0.000 0.850 11 D CB 0.540 41.493 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.644 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 -0.000 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.830 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 0.049 108.820 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 3.960 -0.000 0.000 0.307 13 G HA3 0.265 4.225 3.960 -0.000 0.000 0.307 13 G C 0.483 175.360 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.824 114.871 115.700 -0.010 0.000 2.406 14 S HA 0.009 4.478 4.470 -0.000 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.428 59.627 58.200 -0.003 0.000 0.965 14 S CB 0.057 63.239 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.066 108.893 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 -0.000 0.000 0.201 15 G HA3 0.363 4.323 3.960 -0.000 0.000 0.201 15 G C 0.022 174.929 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.209 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 16 L C -0.358 176.388 176.870 -0.207 0.000 1.005 16 L CA -1.166 53.606 54.840 -0.113 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.168 121.821 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 -0.000 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.801 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 2.943 123.243 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.000 0.000 0.259 18 K C -0.481 176.036 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.765 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 19 A C -0.580 176.943 177.584 -0.102 0.000 1.126 19 A CA -0.203 51.846 52.037 0.021 0.000 0.695 19 A CB 1.685 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.321 107.494 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.463 3.960 -0.000 0.000 0.283 20 G HA3 0.504 4.463 3.960 -0.000 0.000 0.283 20 G C -1.665 173.145 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.316 45.100 -0.056 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.521 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.001 0.000 0.335 21 F C 1.014 176.930 175.800 0.194 0.000 1.104 21 F CA -0.043 58.081 58.000 0.208 0.000 1.013 21 F CB 2.064 41.143 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.981 124.925 122.820 0.207 0.000 2.520 22 A HA 0.463 4.783 4.320 -0.000 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.673 18.357 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.206 111.062 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G C 0.043 175.036 174.900 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 0.250 4.890 4.640 -0.000 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.160 54.324 54.000 0.273 0.000 0.891 24 D CB 0.643 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 -0.797 119.732 120.400 0.214 0.000 2.333 25 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 25 D C 0.178 176.617 176.300 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 0.123 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.000 0.000 0.293 26 A C -2.713 174.418 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.108 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 0.105 62.271 63.100 -1.557 0.000 0.763 27 P CB 0.891 31.633 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 4.452 4.340 -0.000 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.088 57.085 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.447 122.260 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.000 0.000 0.299 29 A C -1.544 176.039 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.022 0.000 0.715 29 A CB 1.912 20.965 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.727 122.707 119.914 0.110 0.000 2.623 30 V HA 0.817 4.936 4.120 -0.000 0.000 0.304 30 V C -0.968 175.294 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.865 32.674 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.584 123.517 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.352 4.527 -0.000 0.000 0.309 31 F C -3.137 172.645 175.800 -0.031 0.000 1.132 31 F CA -2.419 55.571 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.015 63.109 63.100 -0.010 0.000 0.776 32 P CB 1.410 33.099 31.700 -0.018 0.000 0.876 33 S N 2.342 117.934 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.731 4.470 -0.000 0.000 0.195 33 S C 0.331 174.723 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.484 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.358 120.731 120.570 -0.328 0.000 2.957 34 I HA 0.670 4.840 4.170 -0.000 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.560 121.363 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.742 33.510 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 4.664 3.960 -0.000 0.000 0.326 36 G HA3 0.705 4.664 3.960 -0.000 0.000 0.326 36 G C -0.826 174.112 174.900 0.062 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.273 122.795 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.000 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.337 53.784 56.100 0.035 0.000 0.867 37 R CB 1.889 32.190 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.123 63.254 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.028 122.484 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 39 R C 0.242 176.232 176.300 -0.516 0.000 1.101 39 R CA 1.053 56.994 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.942 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.371 40 H C -0.647 174.693 175.328 0.019 0.000 1.186 40 H CA -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.190 30.958 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.111 120.997 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.926 4.340 -0.000 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.760 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.268 108.571 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.361 3.960 -0.000 0.000 0.293 42 G HA3 0.401 4.361 3.960 -0.000 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.653 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 5.021 4.120 -0.000 0.000 0.310 43 V C 0.015 176.138 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.475 121.112 119.600 0.061 0.000 2.291 44 M HA 0.459 4.938 4.480 -0.000 0.000 0.324 44 M C -0.038 176.283 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.514 122.443 119.914 0.025 0.000 2.434 45 V HA 0.256 4.376 4.120 -0.000 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.686 63.998 62.300 0.020 0.000 1.089 45 V CB -0.354 31.477 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 3.724 3.960 -0.000 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G C -0.118 174.794 174.900 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 1.002 120.619 119.600 0.027 0.000 2.494 47 M HA 0.682 5.161 4.480 -0.000 0.000 0.300 47 M C 1.100 177.413 176.300 0.021 0.000 1.189 47 M CA 0.496 55.813 55.300 0.028 0.000 0.982 47 M CB 1.421 34.048 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.102 108.704 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 -0.000 0.000 0.304 48 G HA3 0.320 4.280 3.960 -0.000 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.609 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 0.207 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.411 4.340 -0.000 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.812 56.615 55.803 -0.001 0.000 0.923 49 Q CB 0.868 29.606 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.702 123.070 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.000 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.408 120.725 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.346 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 52 S C -2.244 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.728 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.491 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.273 4.550 -0.000 0.000 0.347 53 Y C -0.550 175.264 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.878 121.757 119.914 -0.058 0.000 2.841 54 V HA 0.797 4.916 4.120 -0.000 0.000 0.310 54 V C 0.318 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.914 62.300 -0.222 0.000 0.930 54 V CB 1.319 32.913 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.939 112.673 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.949 46.076 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.581 120.981 120.400 -0.000 0.000 2.149 56 D HA 0.111 4.751 4.640 -0.000 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.312 55.309 54.000 -0.005 0.000 0.835 56 D CB -0.028 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 0.160 120.345 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.211 4.350 -0.000 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 0.601 123.370 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.048 53.018 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.799 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 -0.090 0.000 2.049 59 Q HA -0.116 4.223 4.340 -0.000 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.431 58.193 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.347 115.307 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 60 S C 1.260 175.797 174.600 -0.105 0.000 1.022 60 S CA 1.156 59.311 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.249 121.546 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 61 K C 1.688 178.196 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.487 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.330 120.110 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.496 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.614 29.661 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.237 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 63 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.930 46.025 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.178 118.391 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.660 4.170 -0.000 0.000 0.337 64 I C -0.151 175.983 176.117 0.029 0.000 1.359 64 I CA -0.389 60.941 61.300 0.050 0.000 1.098 64 I CB 0.179 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 0.583 121.801 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 -0.000 0.000 0.261 65 L C -0.280 176.581 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.032 44.079 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.164 114.382 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 66 T C -0.230 174.462 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.684 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.455 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.328 54.491 54.840 -0.035 0.000 0.820 67 L CB 0.848 42.888 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.967 123.327 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 68 K C -1.609 174.937 176.600 -0.089 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.255 34.742 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.227 122.472 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.001 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.922 39.312 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 -0.229 176.950 177.300 -0.202 0.000 1.145 70 P CA 1.434 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.261 0.000 0.775 71 I N 0.200 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.000 0.000 0.280 71 I C 0.255 176.307 176.117 -0.109 0.000 1.027 71 I CA -0.568 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.245 39.168 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.022 126.148 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 72 E C -0.400 176.133 176.600 -0.112 0.000 0.986 72 E CA -0.401 55.886 56.400 -0.187 0.000 0.796 72 E CB 0.531 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 -0.219 4.337 4.556 -0.000 0.000 0.306 73 H C 1.080 176.410 175.328 0.003 0.000 1.235 73 H CA 1.100 57.127 56.048 -0.036 0.000 1.150 73 H CB -1.419 28.318 29.762 -0.043 0.000 1.409 73 H HN 1.000 nan 8.280 nan 0.000 0.420 74 G N -1.160 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.251 74 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.251 74 G C 0.276 175.202 174.900 0.042 0.000 0.998 74 G CA 0.276 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 1.629 122.218 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 75 I C 0.983 177.042 176.117 -0.097 0.000 0.988 75 I CA -1.598 59.705 61.300 0.005 0.000 1.265 75 I CB 1.257 39.285 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.635 126.083 120.570 -0.204 0.000 2.436 76 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 76 I C 1.313 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.413 61.300 -0.491 0.000 1.372 76 I CB 0.524 37.941 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.894 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.472 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.000 0.000 0.267 78 N C -0.597 174.733 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.742 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.033 4.693 4.660 -0.000 0.000 0.264 79 W C 1.977 178.501 176.519 0.008 0.000 1.264 79 W CA 0.109 57.456 57.345 0.004 0.000 1.306 79 W CB 0.232 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.622 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 80 D C 1.077 177.400 176.300 0.039 0.000 0.980 80 D CA 1.534 55.595 54.000 0.102 0.000 0.831 80 D CB -0.209 40.635 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 4.534 4.640 -0.000 0.000 0.208 81 D C 1.896 178.105 176.300 -0.153 0.000 0.966 81 D CA 0.486 54.440 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.473 119.933 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.432 4.480 -0.000 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.969 120.200 0.004 0.000 2.160 83 E HA -0.258 4.091 4.350 -0.000 0.000 0.195 83 E C 1.853 178.692 176.600 0.399 0.000 0.991 83 E CA 1.352 58.010 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.392 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.699 120.400 0.165 0.000 2.002 84 K HA -0.120 4.199 4.320 -0.000 0.000 0.209 84 K C 2.209 178.903 176.600 0.157 0.000 1.048 84 K CA 1.612 57.984 56.287 0.142 0.000 0.930 84 K CB -0.126 32.388 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.306 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.883 4.170 -0.000 0.000 0.248 85 I C 2.083 178.251 176.117 0.086 0.000 1.115 85 I CA 0.951 62.257 61.300 0.009 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.844 122.154 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.624 58.761 57.345 -0.345 0.000 1.284 86 W CB -1.380 27.868 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.400 117.874 119.070 0.339 0.000 2.319 87 H HA -0.266 4.290 4.556 -0.000 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.699 59.063 56.048 0.527 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.658 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 88 H C 2.049 177.422 175.328 0.074 0.000 1.097 88 H CA 2.344 58.520 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 0.083 114.654 114.554 0.028 0.000 2.737 89 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.470 120.307 119.950 -0.188 0.000 2.060 90 F HA 0.086 4.612 4.527 -0.000 0.000 0.295 90 F C 2.247 177.841 175.800 -0.344 0.000 1.120 90 F CA 0.400 58.163 58.000 -0.395 0.000 1.205 90 F CB -1.271 37.298 39.000 -0.719 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.098 120.228 120.300 0.045 0.000 2.337 91 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 91 Y C 1.829 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.264 59.355 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.558 38.460 -0.054 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.278 117.413 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.000 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.404 53.363 53.050 -0.152 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.259 121.244 120.200 -0.358 0.000 2.015 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 93 E C 1.801 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.931 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.083 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 -0.281 120.904 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.529 4.340 -0.000 0.000 0.223 94 L C 0.560 177.474 176.870 0.074 0.000 1.113 94 L CA 0.001 54.849 54.840 0.014 0.000 0.861 94 L CB -0.013 41.987 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.077 120.440 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.680 56.816 56.100 0.061 0.000 0.809 95 R CB -2.301 28.034 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.939 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.031 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 0.690 5.010 4.320 -0.000 0.000 0.298 97 A C -1.085 176.410 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.605 19.651 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.038 63.783 63.100 -0.592 0.000 0.800 98 P CB 0.201 31.166 31.700 -1.226 0.000 0.787 99 E N 1.069 121.199 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 99 E C 1.071 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.085 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.719 120.874 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 100 E C -0.534 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.176 0.000 1.119 100 E CB -0.121 29.470 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.497 120.464 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 -0.000 0.000 0.344 101 H C -2.581 172.598 175.328 -0.248 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.177 0.000 1.216 101 H CB 2.314 31.983 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.102 62.704 63.100 -0.490 0.000 0.776 102 P CB 0.742 31.779 31.700 -1.106 0.000 0.881 103 T N 3.556 118.050 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 103 T C -0.385 174.492 174.700 0.296 0.000 1.015 103 T CA -0.437 61.699 62.100 0.059 0.000 0.963 103 T CB 0.220 69.042 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.463 126.881 121.223 0.325 0.000 2.264 104 L HA 0.628 4.967 4.340 -0.000 0.000 0.289 104 L C -1.040 175.889 176.870 0.098 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.317 42.430 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.545 124.817 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 105 L C 0.122 177.016 176.870 0.041 0.000 1.015 105 L CA -0.712 54.152 54.840 0.040 0.000 0.807 105 L CB 2.181 44.242 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.148 112.441 114.554 0.059 0.000 2.908 106 T HA 0.647 4.997 4.350 -0.000 0.000 0.290 106 T C -0.725 174.011 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.194 71.086 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.075 121.295 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 107 E C -0.609 175.996 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.998 123.824 122.820 0.009 0.000 2.287 108 A HA 0.383 4.702 4.320 -0.000 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.358 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.864 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.224 177.452 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.555 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 -2.404 118.794 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.613 4.340 -0.000 0.000 0.259 110 L C 0.257 177.153 176.870 0.042 0.000 1.316 110 L CA -0.697 54.148 54.840 0.007 0.000 0.992 110 L CB -0.410 41.665 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.294 121.019 118.700 0.042 0.000 2.440 111 N HA 0.084 4.824 4.740 -0.000 0.000 0.265 111 N C -2.308 173.258 175.510 0.093 0.000 1.239 111 N CA -1.019 52.077 53.050 0.076 0.000 0.909 111 N CB 0.592 39.127 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.010 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 0.101 63.251 63.100 0.085 0.000 0.761 112 P CB 0.466 32.221 31.700 0.090 0.000 0.785 113 K N 2.954 123.369 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 113 K C 1.804 178.248 176.600 -0.261 0.000 1.047 113 K CA 2.072 58.264 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 1.561 124.309 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 114 A C 1.722 179.283 177.584 -0.038 0.000 1.169 114 A CA 1.596 53.581 52.037 -0.087 0.000 0.635 114 A CB -0.360 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.454 118.293 118.700 0.079 0.000 2.171 115 N HA -0.091 4.648 4.740 -0.000 0.000 0.184 115 N C 1.803 177.432 175.510 0.197 0.000 1.021 115 N CA 1.329 54.520 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 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 116 R C 1.454 177.819 176.300 0.108 0.000 1.131 116 R CA 1.306 57.498 56.100 0.154 0.000 0.960 116 R CB 0.011 30.431 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 117 E C 1.877 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.053 57.473 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 1.601 121.927 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 118 K C 2.171 178.674 176.600 -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 -1.292 118.348 119.600 0.068 0.000 2.460 119 M HA -0.037 4.442 4.480 -0.000 0.000 0.263 119 M C 1.019 177.334 176.300 0.026 0.000 1.071 119 M CA 1.660 57.121 55.300 0.268 0.000 1.096 119 M CB -0.472 32.410 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.669 115.214 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.253 4.350 -0.000 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.297 63.329 62.100 -0.114 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.976 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 121 Q C 2.201 178.225 176.000 0.040 0.000 0.989 121 Q CA 1.646 57.477 55.803 0.048 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 0.046 120.651 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.000 0.000 0.252 122 I C 2.444 178.646 176.117 0.141 0.000 1.142 122 I CA 0.404 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 -0.051 119.553 119.600 0.006 0.000 2.064 123 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 123 M C 2.367 178.605 176.300 -0.104 0.000 1.073 123 M CA 2.095 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.018 31.321 32.600 -0.435 0.000 1.326 123 M HN 0.115 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.482 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.434 4.527 -0.000 0.000 0.297 124 F C 2.415 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.132 59.054 58.000 -0.129 0.000 1.290 124 F CB -0.708 38.035 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.274 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 125 E C 1.938 178.581 176.600 0.072 0.000 0.986 125 E CA 1.451 57.949 56.400 0.163 0.000 0.849 125 E CB -0.068 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.462 112.086 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.438 4.350 -0.000 0.000 0.249 126 T C 1.284 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.903 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.855 119.950 0.099 0.000 2.717 127 F HA 0.400 4.926 4.527 -0.001 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.644 57.384 58.000 0.046 0.000 1.361 127 F CB -0.448 38.550 39.000 -0.003 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.848 119.647 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 128 N C -0.637 174.923 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.439 37.113 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.042 117.891 119.914 0.031 0.000 2.881 129 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 129 V C -0.487 175.646 176.094 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 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.392 177.788 177.300 0.159 0.000 1.153 130 P CA 2.120 65.242 63.100 0.036 0.000 0.853 130 P CB 0.285 31.936 31.700 -0.082 0.000 0.788 131 A N -1.396 121.474 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.152 20.153 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.454 119.321 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.000 0.000 0.277 132 M C -1.068 175.590 176.300 0.597 0.000 1.317 132 M CA -0.709 54.779 55.300 0.313 0.000 0.793 132 M CB 1.390 33.873 32.600 -0.195 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.628 120.300 0.260 0.000 2.457 133 Y HA 0.647 5.197 4.550 -0.000 0.000 0.322 133 Y C -2.364 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.676 40.180 38.460 0.074 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.712 125.384 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.938 4.120 -0.000 0.000 0.285 134 V C 0.034 175.917 176.094 -0.353 0.000 1.014 134 V CA -0.206 61.955 62.300 -0.232 0.000 0.831 134 V CB 0.926 32.667 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.773 128.527 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.574 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.216 121.759 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.009 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.324 39.282 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.198 123.973 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.001 57.792 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 138 A C 2.331 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.660 53.676 52.037 -0.034 0.000 0.645 138 A CB -0.833 18.128 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.216 119.683 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.895 4.120 -0.000 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.868 64.164 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.682 120.561 121.223 0.034 0.000 2.156 140 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.100 55.985 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.202 115.934 115.700 0.054 0.000 2.368 141 S HA -0.162 4.307 4.470 -0.000 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.186 59.412 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.542 121.794 121.223 0.049 0.000 2.012 142 L HA -0.107 4.232 4.340 -0.000 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 -0.749 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.023 120.303 120.300 -0.034 0.000 2.242 143 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 143 Y C 2.286 178.163 175.900 -0.037 0.000 1.137 143 Y CA 1.277 59.353 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 0.216 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 -0.107 4.212 4.320 -0.000 0.000 0.219 144 A C 2.119 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.461 53.370 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 0.482 nan 8.150 nan 0.000 0.459 145 S N -1.819 113.812 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.000 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.889 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.543 62.635 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.229 146 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.229 146 G C 0.348 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.174 45.177 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.436 120.914 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.007 4.340 -0.000 0.000 0.266 147 R C 1.117 177.450 176.300 0.056 0.000 1.157 147 R CA 0.599 56.702 56.100 0.006 0.000 1.187 147 R CB 0.347 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.825 110.739 114.554 0.017 0.000 2.975 148 T HA 0.166 4.515 4.350 -0.000 0.000 0.261 148 T C 0.022 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.120 115.623 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.832 70.578 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.200 109.994 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 150 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 150 G C -2.198 172.696 174.900 -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 4.823 4.170 -0.000 0.000 0.289 151 I C -0.830 175.279 176.117 -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 39.752 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.884 127.790 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.915 126.152 121.223 0.023 0.000 2.255 153 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 153 L C -0.506 176.384 176.870 0.033 0.000 1.046 153 L CA 0.268 55.127 54.840 0.032 0.000 0.816 153 L CB 0.911 42.993 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.897 123.327 120.400 0.050 0.000 2.308 154 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.863 42.700 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.943 117.660 115.700 0.029 0.000 2.750 155 S HA 0.682 5.152 4.470 -0.000 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.736 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.686 111.493 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.224 3.960 -0.000 0.000 0.194 156 G HA3 0.264 4.224 3.960 -0.000 0.000 0.194 156 G C 0.247 175.148 174.900 0.001 0.000 1.417 156 G CA 0.120 45.222 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.007 0.000 2.338 157 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.335 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.164 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.504 108.298 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.231 3.960 -0.000 0.000 0.206 158 G HA3 0.271 4.231 3.960 -0.000 0.000 0.206 158 G C 0.084 175.104 174.900 0.200 0.000 1.115 158 G CA 0.386 45.508 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 0.788 4.907 4.120 -0.000 0.000 0.314 159 V C -0.600 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.494 115.949 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 160 T C -1.040 173.514 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.125 0.000 1.010 160 T CB 1.186 69.990 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.663 119.712 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.068 4.556 -0.000 0.000 0.354 161 H C -0.985 174.320 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.592 119.364 118.700 0.120 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.000 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.343 40.831 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.148 123.042 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.000 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 1.469 33.225 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.121 63.100 -0.086 0.000 0.768 164 P CB 0.682 32.320 31.700 -0.103 0.000 0.856 165 I N 3.891 124.439 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 165 I C -0.814 175.341 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.628 39.608 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.549 125.858 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 166 Y C 0.358 176.312 175.900 0.088 0.000 0.962 166 Y CA -0.600 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.411 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.267 124.210 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.244 167 E C 1.127 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.226 168 G C -0.124 174.833 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 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 5.227 4.550 -0.000 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.737 57.384 58.100 0.035 0.000 1.190 169 Y CB 0.452 38.950 38.460 0.062 0.000 1.136 169 Y HN 0.680 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 0.283 4.602 4.320 -0.000 0.000 0.242 170 A C -0.535 176.598 177.584 -0.753 0.000 1.069 170 A CA -0.348 51.437 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.903 126.818 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.561 4.340 -0.000 0.000 0.280 171 L C -1.020 175.505 176.870 -0.574 0.000 1.111 171 L CA -1.540 52.974 54.840 -0.542 0.000 0.909 171 L CB 0.923 42.778 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 -0.233 0.000 1.158 172 P CA 1.808 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.221 31.474 31.700 -0.009 0.000 0.792 173 H N -1.717 117.340 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.020 4.556 -0.000 0.000 0.269 173 H C 1.196 176.510 175.328 -0.024 0.000 1.011 173 H CA 0.830 56.871 56.048 -0.012 0.000 1.150 173 H CB -0.414 29.348 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.545 122.820 -0.418 0.000 2.456 174 A HA 0.275 4.594 4.320 -0.000 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 -0.209 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 0.065 4.235 4.170 -0.000 0.000 0.286 175 I C -0.094 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.555 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.258 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 4.954 4.480 -0.000 0.000 0.308 176 M C -0.588 175.720 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.249 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.371 122.826 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.070 4.340 -0.000 0.000 0.301 177 R C -2.106 174.051 176.300 -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 4.726 4.340 -0.000 0.000 0.273 178 L C -1.195 175.529 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.710 42.059 -0.156 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.844 126.079 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.933 4.640 -0.000 0.000 0.231 179 D C -0.688 175.509 176.300 -0.171 0.000 1.105 179 D CA 0.481 54.277 54.000 -0.339 0.000 1.024 179 D CB -0.399 40.062 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.677 119.476 121.223 -0.117 0.000 2.528 180 L HA 0.866 5.205 4.340 -0.000 0.000 0.267 180 L C -0.941 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.573 43.573 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.572 125.381 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.148 4.320 -0.000 0.000 0.282 181 A C 0.979 178.578 177.584 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 -0.512 108.308 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.220 182 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.366 46.501 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.418 120.922 120.500 0.007 0.000 2.062 183 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.840 57.929 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.923 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.447 120.849 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 184 D C 1.735 178.067 176.300 0.052 0.000 0.992 184 D CA 1.071 55.081 54.000 0.016 0.000 0.833 184 D CB -0.092 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.321 121.580 121.223 0.060 0.000 2.141 185 L HA -0.085 4.254 4.340 -0.000 0.000 0.209 185 L C 2.266 179.204 176.870 0.113 0.000 1.094 185 L CA 1.541 56.444 54.840 0.106 0.000 0.763 185 L CB -0.771 41.362 42.059 0.124 0.000 0.908 185 L HN 0.054 nan 8.230 nan 0.000 0.437 186 T N -1.410 113.181 114.554 0.062 0.000 2.942 186 T HA -0.097 4.252 4.350 -0.000 0.000 0.265 186 T C 1.293 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.182 63.287 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.254 nan 8.240 nan 0.000 0.468 187 D N -0.028 120.384 120.400 0.020 0.000 2.277 187 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.428 54.436 54.000 0.013 0.000 0.865 187 D CB -0.169 40.642 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.003 121.287 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.663 58.754 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.256 121.390 121.223 -0.149 0.000 2.042 189 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 189 L C 2.323 179.035 176.870 -0.263 0.000 1.076 189 L CA 2.227 56.918 54.840 -0.248 0.000 0.749 189 L CB -1.077 40.897 42.059 -0.142 0.000 0.893 189 L HN 0.397 nan 8.230 nan 0.000 0.432 190 M N 0.327 119.795 119.600 -0.221 0.000 2.151 190 M HA -0.299 4.180 4.480 -0.000 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.776 57.945 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.540 120.875 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 191 K C 1.672 178.187 176.600 -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 30.842 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.325 119.056 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.115 4.170 -0.000 0.000 0.266 192 I C 1.656 177.712 176.117 -0.102 0.000 1.257 192 I CA 0.820 61.959 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.513 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.671 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 193 L C 2.640 179.766 176.870 0.426 0.000 1.075 193 L CA 2.029 57.002 54.840 0.220 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 -3.647 111.105 114.554 0.330 0.000 2.904 194 T HA -0.186 4.163 4.350 -0.000 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.272 63.512 62.100 0.233 0.000 1.137 194 T CB -0.380 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 0.627 120.837 120.200 0.015 0.000 2.204 195 E HA -0.107 4.242 4.350 -0.000 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.253 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 0.229 120.683 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 196 R C 0.212 176.280 176.300 -0.387 0.000 1.018 196 R CA 0.958 56.960 56.100 -0.164 0.000 1.036 196 R CB -0.243 30.030 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.443 109.039 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 197 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 197 G C -0.961 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.808 119.424 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.001 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.307 56.639 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.207 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.782 116.242 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 199 S C -1.996 172.207 174.600 -0.661 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.033 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.420 124.381 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.000 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.656 39.644 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.525 118.427 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 -0.000 0.000 0.236 201 V C 1.144 177.267 176.094 0.047 0.000 1.062 201 V CA 0.687 63.009 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.263 112.316 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.019 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 -0.150 114.426 114.554 0.036 0.000 2.962 203 T HA 0.044 4.394 4.350 -0.000 0.000 0.270 203 T C 1.940 176.662 174.700 0.038 0.000 1.088 203 T CA 1.032 63.153 62.100 0.034 0.000 1.127 203 T CB -0.989 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 0.460 123.305 122.820 0.040 0.000 2.206 204 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 204 A C 2.116 179.743 177.584 0.073 0.000 1.158 204 A CA 0.646 52.711 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 -0.138 120.122 120.200 0.099 0.000 2.110 205 E HA -0.053 4.296 4.350 -0.000 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.891 57.403 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.548 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 207 E C 1.975 178.550 176.600 -0.043 0.000 0.994 207 E CA 1.569 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.094 120.640 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.000 0.000 0.268 208 I C 1.999 177.987 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.198 38.210 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.020 64.072 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 4.171 4.340 -0.000 0.000 0.231 210 R C 2.145 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.838 57.885 56.100 -0.088 0.000 0.970 210 R CB -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.487 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.522 54.490 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 0.740 121.123 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.955 4.170 -0.000 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.745 61.824 61.300 -0.370 0.000 1.353 212 I CB -0.239 37.469 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.196 121.553 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.033 4.320 -0.000 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.188 58.510 56.287 0.059 0.000 0.931 213 K CB -0.123 32.417 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.152 120.404 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.518 57.965 56.400 0.080 0.000 0.800 214 E CB 0.021 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 0.356 120.823 120.400 0.111 0.000 2.025 215 K HA -0.048 4.271 4.320 -0.000 0.000 0.207 215 K C 2.142 178.858 176.600 0.194 0.000 1.049 215 K CA 0.969 57.346 56.287 0.150 0.000 0.933 215 K CB 0.028 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 0.253 121.575 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 216 L C 0.844 177.833 176.870 0.197 0.000 1.096 216 L CA -0.423 54.501 54.840 0.139 0.000 0.857 216 L CB 0.273 42.366 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.074 119.300 0.279 0.000 2.644 217 C HA 0.269 4.729 4.460 -0.000 0.000 0.417 217 C C -0.009 175.383 174.990 0.670 0.000 1.304 217 C CA -0.133 59.108 59.018 0.371 0.000 2.035 217 C CB -0.391 27.509 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.619 121.047 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 218 Y C -0.065 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.483 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 2.721 122.771 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.000 0.000 0.284 219 V C -0.087 175.830 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.326 62.300 0.144 0.000 0.826 219 V CB 0.865 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.050 128.384 122.820 -0.809 0.000 2.354 220 A HA 0.804 5.124 4.320 -0.000 0.000 0.269 220 A C -0.138 176.744 177.584 -1.170 0.000 1.109 220 A CA -0.426 51.073 52.037 -0.896 0.000 0.800 220 A CB 0.444 18.954 19.000 -0.816 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.096 120.762 121.223 -0.608 0.000 2.292 221 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 221 L C -0.029 176.621 176.870 -0.366 0.000 1.065 221 L CA -0.577 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.598 42.488 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.787 122.012 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.000 0.000 0.239 222 D C 0.138 176.350 176.300 -0.148 0.000 1.136 222 D CA 0.557 54.455 54.000 -0.170 0.000 0.898 222 D CB -0.646 40.075 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 4.561 4.527 -0.000 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.364 59.259 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.639 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 224 E C 0.817 177.452 176.600 0.057 0.000 1.002 224 E CA 1.255 57.704 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.817 119.524 118.700 0.011 0.000 2.597 225 N HA -0.012 4.728 4.740 -0.000 0.000 0.269 225 N C 0.078 175.574 175.510 -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 -0.137 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.000 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.025 nan 8.360 nan 0.000 0.540 227 M N 0.516 120.269 119.600 0.256 0.000 2.099 227 M HA 0.053 4.533 4.480 -0.000 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.675 57.176 55.300 0.336 0.000 1.124 227 M CB -1.251 31.506 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.484 123.373 122.820 0.114 0.000 1.917 228 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.632 54.712 52.037 0.072 0.000 0.633 228 A CB -1.330 17.698 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.417 115.014 114.554 0.073 0.000 2.746 229 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.595 63.736 62.100 0.069 0.000 1.142 229 T CB -0.605 68.296 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.801 124.712 122.820 0.151 0.000 1.917 230 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 230 A C 2.713 180.347 177.584 0.084 0.000 1.182 230 A CA 2.012 54.139 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 0.564 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 -0.056 4.264 4.320 -0.000 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 54.039 52.037 0.046 0.000 0.620 231 A CB -0.905 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 -0.134 115.589 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 -0.000 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 -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.931 117.653 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.000 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.305 63.200 0.027 0.000 1.027 233 S HN 0.806 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 0.644 5.114 4.470 -0.000 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 1.117 64.341 63.200 0.039 0.000 1.077 234 S HN 1.165 nan 8.310 nan 0.000 0.553 235 S N 0.495 116.213 115.700 0.030 0.000 3.456 235 S HA 0.188 4.658 4.470 -0.000 0.000 0.229 235 S C 0.977 175.595 174.600 0.030 0.000 1.416 235 S CA -0.388 57.828 58.200 0.027 0.000 1.197 235 S CB -1.287 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.117 119.130 121.223 0.040 0.000 2.354 236 L HA 0.393 4.732 4.340 -0.000 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.062 54.806 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.253 122.469 120.200 0.027 0.000 2.459 237 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.651 57.062 56.400 0.018 0.000 0.957 237 E CB 0.633 30.349 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.714 121.121 120.400 0.012 0.000 2.656 238 K HA 0.199 4.518 4.320 -0.000 0.000 0.253 238 K C -1.319 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.601 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.983 118.718 115.700 0.058 0.000 2.475 239 S HA 0.364 4.834 4.470 -0.000 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 3.070 123.363 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.569 125.596 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 241 E C -0.931 175.577 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.767 56.400 -0.159 0.000 0.817 241 E CB 0.720 30.325 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.986 127.247 121.223 0.064 0.000 2.416 242 L HA 0.102 4.441 4.340 -0.000 0.000 0.212 242 L C -1.441 175.475 176.870 0.076 0.000 1.200 242 L CA -0.607 54.326 54.840 0.155 0.000 0.841 242 L CB -0.126 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.265 64.392 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.224 118.187 120.400 0.018 0.000 2.541 244 D HA 0.102 4.742 4.640 -0.000 0.000 0.276 244 D C 1.641 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.206 53.797 54.000 0.006 0.000 1.095 244 D CB -0.140 40.664 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.215 245 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.215 245 G C 1.038 175.938 174.900 -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 1.297 121.100 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.323 246 Q C 0.570 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.060 27.679 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.301 121.226 119.914 0.018 0.000 2.409 247 V HA 0.188 4.308 4.120 -0.000 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.294 62.022 62.300 0.027 0.000 1.066 247 V CB 0.097 31.933 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.661 125.242 120.570 0.019 0.000 2.440 248 I HA 0.505 4.675 4.170 -0.000 0.000 0.294 248 I C 0.531 176.670 176.117 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 5.014 4.350 -0.000 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 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 4.314 124.935 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.275 61.053 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 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.320 119.953 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.000 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.094 53.967 53.050 -0.296 0.000 0.851 252 N CB -0.237 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.204 122.181 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.028 57.246 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.113 4.340 -0.000 0.000 0.259 254 R C 2.125 178.482 176.300 0.095 0.000 1.154 254 R CA 2.537 58.602 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.217 117.836 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.000 0.000 0.306 255 F C 1.477 177.369 175.800 0.152 0.000 1.100 255 F CA -0.581 57.611 58.000 0.322 0.000 1.255 255 F CB -0.202 39.136 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.252 4.340 -0.000 0.000 0.223 256 R C 2.165 178.648 176.300 0.305 0.000 1.092 256 R CA 1.209 57.372 56.100 0.105 0.000 0.989 256 R CB -1.069 29.213 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.432 120.845 119.300 0.189 0.000 2.508 257 C HA 0.044 4.504 4.460 -0.000 0.000 0.280 257 C C -0.606 174.375 174.990 -0.015 0.000 1.262 257 C CA 0.493 59.645 59.018 0.223 0.000 1.706 257 C CB -0.829 26.958 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.144 64.092 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.199 31.700 -0.360 0.000 0.802 259 E N -0.717 119.322 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.207 4.350 -0.000 0.000 0.199 259 E C 1.091 177.264 176.600 -0.712 0.000 1.008 259 E CA 1.115 57.131 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 0.834 115.023 114.554 -0.609 0.000 2.821 260 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.752 62.467 62.100 -0.642 0.000 1.139 260 T CB -0.119 68.457 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 4.271 4.340 -0.000 0.000 0.213 261 L C 1.958 178.464 176.870 -0.607 0.000 1.100 261 L CA 1.279 55.823 54.840 -0.494 0.000 0.765 261 L CB -0.490 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.054 118.843 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 -0.000 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.069 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.078 119.786 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.616 4.340 -0.000 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.609 30.093 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.791 63.812 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.522 114.182 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 265 S C 1.567 176.261 174.600 0.158 0.000 1.010 265 S CA 0.928 59.175 58.200 0.078 0.000 0.972 265 S CB -1.573 61.688 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.219 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.717 4.527 -0.000 0.000 0.300 266 F C 1.642 177.300 175.800 -0.236 0.000 1.083 266 F CA -0.241 57.639 58.000 -0.200 0.000 1.395 266 F CB -0.491 38.268 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 4.715 4.170 -0.000 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.093 61.363 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 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.263 268 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.507 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.104 119.483 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 -0.000 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.507 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.383 4.350 -0.000 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 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 0.557 116.234 115.700 -0.038 0.000 2.580 271 S HA 0.364 4.833 4.470 -0.000 0.000 0.266 271 S C 0.617 175.189 174.600 -0.047 0.000 1.354 271 S CA -0.286 57.885 58.200 -0.048 0.000 1.008 271 S CB 1.333 64.493 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.402 124.192 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 -0.000 0.000 0.260 272 A C 0.745 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.583 18.380 19.000 -0.062 0.000 1.081 272 A HN 1.345 nan 8.150 nan 0.000 0.499 273 G N -1.358 107.375 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 -0.000 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.000 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.746 121.262 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.549 63.828 61.300 -0.035 0.000 1.283 274 I CB -0.275 37.646 38.000 -0.132 0.000 0.985 274 I HN 0.775 nan 8.210 nan 0.000 0.415 275 H N -0.566 118.625 119.070 0.202 0.000 2.395 275 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.502 57.676 56.048 0.210 0.000 1.356 275 H CB -0.762 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.399 120.185 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 276 E C 1.952 178.530 176.600 -0.038 0.000 0.982 276 E CA 1.298 57.526 56.400 -0.286 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.230 114.733 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.255 4.350 -0.000 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.375 63.460 62.100 -0.026 0.000 1.139 277 T CB -0.231 68.602 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.966 115.547 114.554 0.044 0.000 2.665 278 T HA -0.164 4.185 4.350 -0.000 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.546 63.678 62.100 0.054 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.504 nan 8.240 nan 0.000 0.438 279 Y N 1.987 122.287 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.524 59.637 58.100 0.022 0.000 1.147 279 Y CB -0.548 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.944 117.815 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 -0.000 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 -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.638 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.895 59.034 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.312 120.738 120.570 -0.239 0.000 2.202 282 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 282 I C 1.839 177.770 176.117 -0.311 0.000 1.091 282 I CA 1.052 62.151 61.300 -0.335 0.000 1.368 282 I CB -0.187 37.474 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.175 119.546 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.452 4.480 -0.000 0.000 0.227 283 M C 1.494 177.724 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.376 32.045 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.662 118.681 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 284 K C -0.081 176.531 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.476 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.284 nan 8.250 nan 0.000 0.535 285 C N 1.205 120.491 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.649 4.460 -0.000 0.000 0.370 285 C C 0.408 175.394 174.990 -0.006 0.000 1.217 285 C CA -0.982 58.038 59.018 0.005 0.000 2.254 285 C CB 1.043 28.757 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.128 120.523 120.400 -0.008 0.000 2.423 286 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.052 53.928 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.184 122.741 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 287 I C 1.851 177.975 176.117 0.013 0.000 1.097 287 I CA 1.249 62.549 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 0.882 121.280 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.569 55.575 54.000 0.009 0.000 0.851 288 D CB -0.010 40.783 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.911 118.661 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 -0.000 0.000 0.297 289 I C 1.867 178.023 176.117 0.065 0.000 1.269 289 I CA 0.031 61.363 61.300 0.055 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.276 nan 8.210 nan 0.000 0.448 290 R N 2.535 123.059 120.500 0.040 0.000 2.152 290 R HA -0.096 4.243 4.340 -0.000 0.000 0.232 290 R C 2.084 178.485 176.300 0.168 0.000 1.117 290 R CA 1.348 57.470 56.100 0.037 0.000 0.981 290 R CB -0.447 29.894 30.300 0.069 0.000 0.870 290 R HN 0.549 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 4.198 4.320 -0.000 0.000 0.203 291 K C 0.912 177.618 176.600 0.176 0.000 1.050 291 K CA 1.368 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 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 292 D C 2.087 178.434 176.300 0.077 0.000 0.985 292 D CA 0.812 54.874 54.000 0.104 0.000 0.826 292 D CB -0.125 40.750 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.373 121.619 121.223 0.038 0.000 2.043 293 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 293 L C 2.322 179.172 176.870 -0.034 0.000 1.075 293 L CA 1.393 56.210 54.840 -0.038 0.000 0.752 293 L CB -1.214 40.766 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.741 119.580 120.300 0.037 0.000 2.293 294 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.952 59.076 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.746 122.188 122.820 0.189 0.000 2.337 295 A HA 0.135 4.454 4.320 -0.000 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.135 52.242 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 296 N C -1.475 174.053 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.311 118.700 0.044 0.000 2.469 297 N HA 0.215 4.955 4.740 -0.000 0.000 0.239 297 N C -0.746 174.785 175.510 0.034 0.000 1.053 297 N CA -0.121 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 3.950 123.877 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 298 V C 0.180 176.286 176.094 0.019 0.000 1.042 298 V CA -0.488 61.823 62.300 0.017 0.000 0.928 298 V CB 1.415 33.244 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.646 124.257 119.600 0.018 0.000 2.336 299 M HA 0.576 5.056 4.480 -0.000 0.000 0.342 299 M C -0.198 176.105 176.300 0.005 0.000 1.128 299 M CA 0.288 55.598 55.300 0.017 0.000 1.016 299 M CB 1.833 34.446 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.143 117.846 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 -0.000 0.000 0.272 300 S C -0.520 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.188 108.595 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 301 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 301 G C 0.625 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.086 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 -0.306 108.433 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.219 302 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.219 302 G C 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 303 T C 2.375 176.921 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.817 113.640 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 304 T C 1.613 176.246 174.700 -0.112 0.000 1.077 304 T CA -0.138 61.918 62.100 -0.073 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.260 119.703 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.698 4.480 -0.000 0.000 0.258 305 M C -0.325 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.717 31.739 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.157 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.543 4.550 -0.001 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.710 56.403 58.100 0.022 0.000 1.634 306 Y CB -1.360 37.150 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.022 177.300 -0.153 0.000 1.179 307 P CA 1.590 64.584 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.986 31.700 -0.426 0.000 0.806 308 G N 2.303 111.033 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 308 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 308 G C 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.092 120.506 120.570 0.047 0.000 2.406 309 I HA 0.273 4.442 4.170 -0.000 0.000 0.249 309 I C 2.709 178.901 176.117 0.125 0.000 1.122 309 I CA 2.048 63.442 61.300 0.157 0.000 1.431 309 I CB -0.106 38.007 38.000 0.190 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.309 123.162 122.820 0.055 0.000 1.872 310 A HA -0.185 4.134 4.320 -0.000 0.000 0.214 310 A C 1.987 179.575 177.584 0.008 0.000 1.187 310 A CA 1.855 53.915 52.037 0.039 0.000 0.614 310 A CB -0.741 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 -0.523 119.858 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.880 54.840 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.216 120.630 120.500 -0.143 0.000 2.073 312 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.693 56.634 56.100 -0.265 0.000 0.952 312 R CB -0.420 29.640 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.604 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 313 M C 2.063 178.395 176.300 0.054 0.000 1.063 313 M CA 1.280 56.633 55.300 0.089 0.000 1.114 313 M CB -0.680 32.027 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.382 120.191 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.399 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.641 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.435 120.801 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.176 32.608 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.720 120.861 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 316 E C 1.997 178.615 176.600 0.029 0.000 0.982 316 E CA 0.969 57.304 56.400 -0.107 0.000 0.803 316 E CB 0.054 29.649 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.170 119.457 120.570 0.096 0.000 3.030 317 I HA -0.039 4.131 4.170 -0.000 0.000 0.270 317 I C 2.192 178.365 176.117 0.092 0.000 1.211 317 I CA 0.940 62.339 61.300 0.164 0.000 1.479 317 I CB -0.528 37.642 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.931 115.503 114.554 0.030 0.000 2.684 318 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 318 T C 1.931 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.467 62.100 -0.019 0.000 1.148 318 T CB -0.795 68.055 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.035 122.834 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.799 4.320 -0.000 0.000 0.206 319 A C 1.991 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.311 52.320 52.037 -0.048 0.000 0.794 319 A CB -0.702 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.003 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 320 L C 1.173 178.019 176.870 -0.040 0.000 1.100 320 L CA 0.224 54.967 54.840 -0.162 0.000 0.919 320 L CB 0.251 42.087 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.887 123.738 122.820 0.052 0.000 2.340 321 A HA 0.513 4.832 4.320 -0.000 0.000 0.268 321 A C -2.323 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.077 50.968 52.037 0.013 0.000 0.803 321 A CB -0.330 18.460 19.000 -0.351 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.886 177.300 -0.076 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 1.425 117.095 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.000 0.000 0.243 323 S C 1.579 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.771 59.939 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.213 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.989 113.538 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 324 T C 0.413 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.371 62.451 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.629 121.175 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.000 0.000 0.329 325 M C -0.341 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.904 54.319 55.300 -0.128 0.000 1.053 325 M CB 1.586 33.994 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.174 123.543 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 -0.000 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 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 3.749 124.326 120.570 0.012 0.000 2.488 327 I HA 0.338 4.508 4.170 -0.000 0.000 0.299 327 I C -0.520 175.642 176.117 0.075 0.000 0.984 327 I CA -0.166 61.177 61.300 0.072 0.000 1.250 327 I CB 1.458 39.480 38.000 0.035 0.000 1.389 327 I HN 0.574 nan 8.210 nan 0.000 0.488 328 K N 6.414 126.872 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 328 K C -1.882 174.757 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.869 33.401 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.660 120.570 0.054 0.000 2.287 329 I HA 0.249 4.418 4.170 -0.000 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.014 38.020 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.287 125.874 120.570 0.028 0.000 2.371 330 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.332 39.338 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.732 130.555 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 -0.000 0.000 0.305 331 A C -2.550 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.183 18.817 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.228 61.862 63.100 -0.016 0.000 0.795 332 P CB 0.838 32.531 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.407 177.678 177.300 -0.048 0.000 1.152 333 P CA 1.476 64.556 63.100 -0.033 0.000 0.826 333 P CB 0.120 31.808 31.700 -0.019 0.000 0.790 334 E N 0.673 120.856 120.200 -0.028 0.000 2.494 334 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 334 E C 1.904 178.456 176.600 -0.079 0.000 1.074 334 E CA 0.070 56.449 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.050 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.790 120.500 -0.075 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.000 0.000 0.253 335 R C 1.548 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.908 57.965 56.100 -0.072 0.000 0.994 335 R CB -0.782 29.481 30.300 -0.061 0.000 0.874 335 R HN 0.368 nan 8.270 nan 0.000 0.462 336 K N -0.608 119.636 120.400 -0.260 0.000 2.360 336 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 336 K C 0.186 176.561 176.600 -0.375 0.000 1.046 336 K CA 1.182 57.253 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.777 121.096 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.901 4.550 -0.001 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.362 56.793 58.100 0.091 0.000 1.189 337 Y CB 0.412 38.919 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.030 115.824 115.700 0.157 0.000 2.359 338 S HA -0.192 4.277 4.470 -0.000 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.919 60.189 58.200 0.116 0.000 1.042 338 S CB -0.440 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.042 119.952 119.914 0.132 0.000 2.250 339 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.234 64.601 62.300 0.112 0.000 1.030 339 V CB -0.729 31.165 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.076 121.415 121.300 0.065 0.000 2.381 340 W HA -0.090 4.569 4.660 -0.000 0.000 0.301 340 W C 2.248 178.785 176.519 0.029 0.000 1.205 340 W CA 1.544 58.911 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.219 120.934 120.570 0.243 0.000 2.315 341 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 341 I C 2.617 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.445 62.828 61.300 0.139 0.000 1.404 341 I CB -1.177 36.953 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.464 109.251 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.219 342 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.104 108.778 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 343 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 343 G C 2.016 176.655 174.900 -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 0.047 115.414 115.700 -0.554 0.000 2.368 344 S HA -0.056 4.413 4.470 -0.000 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.006 58.927 58.200 -0.465 0.000 0.999 344 S CB -0.245 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 0.823 121.302 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 -0.000 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.107 62.368 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.292 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.373 57.034 54.840 -0.299 0.000 0.753 346 L CB -0.697 41.082 42.059 -0.467 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 4.253 4.320 -0.000 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.231 52.942 52.037 -0.545 0.000 0.683 347 A CB -0.752 18.092 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.681 4.470 -0.000 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.319 121.223 0.022 0.000 2.514 349 L HA 0.108 4.448 4.340 -0.000 0.000 0.280 349 L C 1.344 178.275 176.870 0.103 0.000 1.223 349 L CA 0.454 55.326 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 1.586 117.332 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.881 60.123 58.200 0.070 0.000 1.002 350 S CB -0.276 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 -0.763 113.829 114.554 0.063 0.000 3.107 351 T HA 0.258 4.607 4.350 -0.000 0.000 0.249 351 T C 1.063 175.772 174.700 0.015 0.000 1.096 351 T CA -0.139 61.981 62.100 0.034 0.000 1.012 351 T CB -0.306 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 1.815 121.685 119.950 -0.133 0.000 2.615 352 F HA 0.223 4.749 4.527 -0.000 0.000 0.297 352 F C 2.403 178.039 175.800 -0.272 0.000 1.124 352 F CA 0.108 57.933 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.701 120.489 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 353 Q C 1.778 177.783 176.000 0.009 0.000 0.987 353 Q CA 1.878 57.776 55.803 0.159 0.000 0.858 353 Q CB -0.255 28.583 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.985 118.748 119.800 -0.112 0.000 2.515 354 Q HA -0.069 4.271 4.340 -0.000 0.000 0.212 354 Q C 1.078 176.944 176.000 -0.224 0.000 0.970 354 Q CA 0.598 56.332 55.803 -0.116 0.000 0.941 354 Q CB -0.177 28.512 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.312 117.966 119.600 -0.536 0.000 2.382 355 M HA 0.196 4.676 4.480 -0.000 0.000 0.247 355 M C -0.436 175.573 176.300 -0.485 0.000 1.104 355 M CA -0.165 54.794 55.300 -0.568 0.000 1.030 355 M CB 0.174 32.279 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.958 122.966 121.300 -0.486 0.000 2.443 356 W HA 0.010 4.670 4.660 -0.001 0.000 0.335 356 W C -0.050 176.491 176.519 0.035 0.000 1.382 356 W CA -0.541 56.711 57.345 -0.155 0.000 1.305 356 W CB 0.074 29.481 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.676 125.522 120.570 0.460 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.283 61.241 61.300 0.372 0.000 1.372 357 I CB -0.737 37.502 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 4.350 -0.000 0.000 0.283 358 T C 1.194 175.805 174.700 -0.149 0.000 1.001 358 T CA -0.833 61.327 62.100 0.099 0.000 1.041 358 T CB 1.362 70.256 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.566 120.823 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.109 4.320 -0.000 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.294 57.355 56.287 -0.376 0.000 0.931 359 K CB -0.558 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.893 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 360 Q C 1.950 177.908 176.000 -0.070 0.000 0.985 360 Q CA 1.978 57.740 55.803 -0.068 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.374 119.799 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.855 58.244 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.286 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.823 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.858 59.792 58.100 -0.278 0.000 1.121 362 Y CB -0.337 37.720 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.064 120.302 120.400 -0.271 0.000 2.271 363 D HA -0.182 4.457 4.640 -0.000 0.000 0.207 363 D C 1.736 177.898 176.300 -0.230 0.000 0.983 363 D CA 1.681 55.515 54.000 -0.276 0.000 0.878 363 D CB -0.083 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.523 119.572 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.498 4.350 -0.000 0.000 0.192 364 E C 1.619 178.147 176.600 -0.120 0.000 0.973 364 E CA 0.366 56.692 56.400 -0.124 0.000 0.851 364 E CB 0.402 30.055 29.700 -0.078 0.000 0.804 364 E HN 0.135 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.808 4.320 -0.000 0.000 0.228 365 A C 0.950 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.298 19.290 19.000 -0.013 0.000 0.979 365 A HN 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.360 108.309 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G C -1.609 173.329 174.900 0.064 0.000 1.412 366 G CA -0.268 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 -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.571 64.920 63.100 0.416 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 0.000 0.771 368 S N -0.640 115.168 115.700 0.181 0.000 2.374 368 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.123 59.426 58.200 0.172 0.000 1.024 368 S CB -1.037 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.606 120.570 0.156 0.000 2.113 369 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 369 I C 2.178 178.373 176.117 0.130 0.000 1.057 369 I CA 1.613 62.993 61.300 0.133 0.000 1.314 369 I CB -0.597 37.493 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.486 119.533 119.914 0.176 0.000 2.951 370 V HA -0.192 3.927 4.120 -0.000 0.000 0.255 370 V C 2.451 178.586 176.094 0.067 0.000 1.088 370 V CA 1.655 64.031 62.300 0.126 0.000 1.109 370 V CB -0.887 31.035 31.823 0.166 0.000 0.724 370 V HN 0.725 nan 8.190 nan 0.000 0.471 371 H N 1.495 120.598 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.545 57.614 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 4.340 4.340 -0.000 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535