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 1o1g_1_1 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.112 4.350 -0.005 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.709 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.149 118.214 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.650 4.640 -0.005 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.037 0.000 2.085 4 E HA -0.228 4.119 4.350 -0.005 0.000 0.194 4 E C 1.354 178.001 176.600 0.079 0.000 0.994 4 E CA 2.193 58.633 56.400 0.067 0.000 0.801 4 E CB 0.035 29.763 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.970 112.617 114.554 0.056 0.000 2.851 5 T HA -0.035 4.312 4.350 -0.005 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.446 63.584 62.100 0.063 0.000 1.140 5 T CB -0.629 68.240 68.868 0.002 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.222 116.860 114.554 0.139 0.000 3.035 6 T HA 0.384 4.731 4.350 -0.005 0.000 0.268 6 T C 1.034 175.916 174.700 0.304 0.000 1.109 6 T CA 0.508 62.736 62.100 0.213 0.000 1.119 6 T CB -0.462 68.355 68.868 -0.086 0.000 0.900 6 T HN 0.683 nan 8.240 nan 0.000 0.503 7 A N 1.746 124.687 122.820 0.202 0.000 2.409 7 A HA 0.578 4.895 4.320 -0.005 0.000 0.262 7 A C 0.059 177.755 177.584 0.188 0.000 1.113 7 A CA -0.393 51.745 52.037 0.168 0.000 0.790 7 A CB 0.034 19.190 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.375 123.658 121.223 0.099 0.000 2.344 8 L HA 0.634 4.971 4.340 -0.005 0.000 0.272 8 L C -0.660 176.216 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.704 43.708 42.059 -0.092 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.278 121.183 119.914 -0.014 0.000 2.482 9 V HA 0.240 4.357 4.120 -0.005 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.549 61.705 62.300 -0.076 0.000 0.856 9 V CB 1.912 33.411 31.823 -0.539 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.420 123.773 119.300 0.088 0.000 2.316 10 C HA 0.652 5.109 4.460 -0.005 0.000 0.324 10 C C -0.524 174.554 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 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 4.807 125.337 120.400 0.217 0.000 2.412 11 D HA 0.269 4.906 4.640 -0.005 0.000 0.224 11 D C -0.292 176.059 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.541 41.494 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.167 4.740 -0.005 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.052 108.823 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.222 3.960 -0.005 0.000 0.307 13 G HA3 0.265 4.222 3.960 -0.005 0.000 0.307 13 G C 0.485 175.363 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.820 114.874 115.700 -0.009 0.000 2.406 14 S HA 0.008 4.475 4.470 -0.005 0.000 0.228 14 S C 2.063 176.699 174.600 0.060 0.000 1.020 14 S CA 1.430 59.629 58.200 -0.002 0.000 0.965 14 S CB 0.055 63.236 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.071 108.897 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.320 3.960 -0.005 0.000 0.201 15 G HA3 0.363 4.320 3.960 -0.005 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.207 122.406 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.976 4.340 -0.005 0.000 0.269 16 L C -0.358 176.388 176.870 -0.208 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.816 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.169 121.821 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.620 4.120 -0.005 0.000 0.292 17 V C -0.178 175.709 176.094 -0.344 0.000 1.045 17 V CA -0.820 61.191 62.300 -0.482 0.000 0.945 17 V CB 1.799 33.048 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.945 123.244 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.196 4.320 -0.005 0.000 0.259 18 K C -0.479 176.038 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.225 0.000 0.819 18 K CB 1.976 34.371 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.092 123.763 122.820 -0.248 0.000 2.593 19 A HA 0.960 5.277 4.320 -0.005 0.000 0.290 19 A C -0.580 176.943 177.584 -0.102 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.684 20.696 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.326 107.490 108.800 0.026 0.000 2.352 20 G HA2 0.504 4.461 3.960 -0.005 0.000 0.283 20 G HA3 0.504 4.461 3.960 -0.005 0.000 0.283 20 G C -1.666 173.145 174.900 -0.149 0.000 1.308 20 G CA -0.749 44.318 45.100 -0.055 0.000 0.892 20 G HN 0.899 nan 8.290 nan 0.000 0.504 21 F N 1.367 121.518 119.950 0.334 0.000 2.443 21 F HA 0.700 5.224 4.527 -0.005 0.000 0.335 21 F C 1.013 176.929 175.800 0.193 0.000 1.104 21 F CA -0.045 58.080 58.000 0.208 0.000 1.013 21 F CB 2.065 41.144 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.976 124.921 122.820 0.207 0.000 2.520 22 A HA 0.463 4.780 4.320 -0.005 0.000 0.245 22 A C 1.119 178.786 177.584 0.139 0.000 1.072 22 A CA 0.934 53.004 52.037 0.055 0.000 0.761 22 A CB -0.675 18.355 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.064 108.800 0.094 0.000 2.799 23 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.200 23 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.200 23 G C 0.042 175.035 174.900 0.154 0.000 1.206 23 G CA 0.116 45.284 45.100 0.113 0.000 0.827 23 G HN 0.763 nan 8.290 nan 0.000 0.511 24 D N 1.417 121.970 120.400 0.254 0.000 2.364 24 D HA 0.249 4.886 4.640 -0.005 0.000 0.236 24 D C 0.593 177.074 176.300 0.302 0.000 1.221 24 D CA 0.164 54.328 54.000 0.273 0.000 0.891 24 D CB 0.645 41.651 40.800 0.345 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.794 119.735 120.400 0.214 0.000 2.333 25 D HA 0.176 4.813 4.640 -0.005 0.000 0.208 25 D C 0.180 176.619 176.300 0.231 0.000 0.984 25 D CA 0.488 54.606 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.925 122.820 0.122 0.000 2.606 26 A HA 0.504 4.821 4.320 -0.005 0.000 0.293 26 A C -2.714 174.418 177.584 -0.754 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.557 20.481 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.045 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.270 63.100 -1.557 0.000 0.763 27 P CB 0.893 31.635 31.700 -1.596 0.000 0.810 28 R N 3.296 123.527 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.449 4.340 -0.005 0.000 0.223 28 R C 0.394 176.604 176.300 -0.149 0.000 1.088 28 R CA 1.088 57.085 56.100 -0.171 0.000 0.985 28 R CB -0.303 30.002 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.445 122.262 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.952 4.320 -0.005 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.912 20.964 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.730 122.710 119.914 0.110 0.000 2.623 30 V HA 0.817 4.934 4.120 -0.005 0.000 0.304 30 V C -0.967 175.296 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.863 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.583 123.516 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.350 4.527 -0.005 0.000 0.309 31 F C -3.136 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.420 55.569 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 -0.073 0.000 1.209 32 P CA 0.016 63.111 63.100 -0.009 0.000 0.776 32 P CB 1.409 33.098 31.700 -0.017 0.000 0.876 33 S N 2.348 117.941 115.700 -0.179 0.000 3.548 33 S HA 0.262 4.729 4.470 -0.005 0.000 0.195 33 S C 0.331 174.723 174.600 -0.346 0.000 1.432 33 S CA -0.580 57.484 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.731 120.570 -0.328 0.000 2.957 34 I HA 0.670 4.837 4.170 -0.005 0.000 0.310 34 I C -0.479 175.506 176.117 -0.221 0.000 1.063 34 I CA -1.277 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.442 39.177 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.558 121.361 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.743 4.120 -0.005 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.129 111.918 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.662 3.960 -0.005 0.000 0.326 36 G HA3 0.705 4.662 3.960 -0.005 0.000 0.326 36 G C -0.827 174.111 174.900 0.062 0.000 1.127 36 G CA -0.679 44.430 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.271 122.793 120.500 0.037 0.000 2.435 37 R HA 0.438 4.775 4.340 -0.005 0.000 0.308 37 R C -2.455 173.866 176.300 0.036 0.000 0.975 37 R CA -2.335 53.786 56.100 0.035 0.000 0.867 37 R CB 1.894 32.195 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.016 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 0.120 63.251 63.100 0.051 0.000 0.763 38 P CB 0.777 32.539 31.700 0.105 0.000 0.790 39 R N 2.023 122.479 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.268 4.340 -0.005 0.000 0.224 39 R C 0.239 176.229 176.300 -0.517 0.000 1.101 39 R CA 1.051 56.991 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.740 30.300 -0.321 0.000 0.870 39 R HN 0.712 nan 8.270 nan 0.000 0.463 40 H N -1.140 117.940 119.070 0.017 0.000 2.928 40 H HA 0.237 4.790 4.556 -0.004 0.000 0.371 40 H C -0.649 174.691 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.191 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.115 121.001 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.923 4.340 -0.005 0.000 0.252 41 Q C 0.276 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.094 55.761 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.266 108.573 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.358 3.960 -0.005 0.000 0.293 42 G HA3 0.401 4.358 3.960 -0.005 0.000 0.293 42 G C -1.407 173.526 174.900 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 -2.794 117.148 119.914 0.047 0.000 3.130 43 V HA 0.901 5.018 4.120 -0.005 0.000 0.310 43 V C 0.012 176.135 176.094 0.049 0.000 1.158 43 V CA -1.354 60.978 62.300 0.053 0.000 1.029 43 V CB 2.006 33.852 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.476 121.113 119.600 0.061 0.000 2.291 44 M HA 0.459 4.936 4.480 -0.005 0.000 0.324 44 M C -0.039 176.282 176.300 0.035 0.000 1.148 44 M CA -0.656 54.672 55.300 0.047 0.000 1.104 44 M CB 1.335 33.971 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.512 122.441 119.914 0.025 0.000 2.434 45 V HA 0.257 4.374 4.120 -0.005 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.686 63.998 62.300 0.020 0.000 1.089 45 V CB -0.352 31.480 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.281 108.800 0.020 0.000 2.234 46 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.235 46 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.235 46 G C -0.120 174.792 174.900 0.020 0.000 0.997 46 G CA 0.204 45.315 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.000 120.616 119.600 0.027 0.000 2.494 47 M HA 0.682 5.159 4.480 -0.005 0.000 0.300 47 M C 1.098 177.411 176.300 0.021 0.000 1.189 47 M CA 0.494 55.810 55.300 0.028 0.000 0.982 47 M CB 1.425 34.053 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.100 108.707 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.277 3.960 -0.005 0.000 0.304 48 G HA3 0.320 4.277 3.960 -0.005 0.000 0.304 48 G C -0.814 174.088 174.900 0.003 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.207 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.409 4.340 -0.005 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.616 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 2.701 123.068 120.400 -0.054 0.000 2.345 50 K HA 0.090 4.407 4.320 -0.005 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.168 0.000 0.801 50 K CB 1.310 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.408 120.724 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.592 4.640 -0.005 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.001 4.470 -0.005 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 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 0.725 5.273 4.550 -0.003 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.552 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.163 40.578 38.460 -0.075 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.870 121.749 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.913 4.120 -0.005 0.000 0.310 54 V C 0.316 176.244 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.914 62.300 -0.221 0.000 0.930 54 V CB 1.320 32.916 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 3.666 3.960 -0.005 0.000 0.274 55 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.274 55 G C 0.366 175.262 174.900 -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 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.747 4.640 -0.005 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.315 55.312 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 0.160 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.209 4.350 -0.005 0.000 0.195 57 E C 1.982 178.493 176.600 -0.149 0.000 0.990 57 E CA 0.644 57.020 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.118 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.602 123.371 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.147 4.320 -0.005 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.051 53.020 52.037 -0.112 0.000 0.645 58 A CB -0.161 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 0.784 120.530 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.221 4.340 -0.005 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.426 58.189 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.346 115.307 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.345 4.470 -0.005 0.000 0.231 60 S C 1.260 175.797 174.600 -0.105 0.000 1.022 60 S CA 1.154 59.309 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.957 63.200 -0.068 0.000 0.803 60 S HN 0.318 nan 8.310 nan 0.000 0.480 61 K N 1.248 121.545 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.549 4.320 -0.005 0.000 0.210 61 K C 1.688 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.331 120.110 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.268 4.340 -0.005 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.494 57.554 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.663 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.454 111.236 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.219 63 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.928 46.024 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.183 118.386 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.657 4.170 -0.005 0.000 0.337 64 I C -0.148 175.986 176.117 0.029 0.000 1.359 64 I CA -0.389 60.941 61.300 0.050 0.000 1.098 64 I CB 0.180 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.587 121.805 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.980 4.340 -0.005 0.000 0.261 65 L C -0.280 176.581 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.030 44.077 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.163 114.382 114.554 -0.015 0.000 2.756 66 T HA 0.560 4.907 4.350 -0.005 0.000 0.290 66 T C -0.229 174.462 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.687 69.544 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.238 124.454 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.819 4.340 -0.005 0.000 0.275 67 L C 0.436 177.298 176.870 -0.013 0.000 1.115 67 L CA -0.329 54.490 54.840 -0.035 0.000 0.820 67 L CB 0.852 42.892 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.972 123.332 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.698 4.320 -0.005 0.000 0.252 68 K C -1.610 174.936 176.600 -0.089 0.000 0.934 68 K CA -0.651 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.231 122.477 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.720 4.550 -0.006 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.147 0.000 0.982 69 Y CA -1.912 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.924 39.313 38.460 -0.118 0.000 1.114 69 Y HN 0.541 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 1.435 64.430 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.198 120.687 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.332 4.170 -0.005 0.000 0.280 71 I C 0.254 176.306 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.249 39.172 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.023 126.149 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.531 4.350 -0.005 0.000 0.281 72 E C -0.399 176.134 176.600 -0.111 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.530 30.144 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.334 4.556 -0.005 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.100 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.420 28.316 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.162 107.682 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.251 74 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.251 74 G C 0.275 175.201 174.900 0.042 0.000 0.998 74 G CA 0.277 45.421 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.624 122.213 120.570 0.032 0.000 2.385 75 I HA 0.441 4.608 4.170 -0.005 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.603 59.700 61.300 0.005 0.000 1.265 75 I CB 1.261 39.288 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.631 126.079 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.191 4.170 -0.005 0.000 0.289 76 I C 1.313 177.140 176.117 -0.483 0.000 1.083 76 I CA 0.406 61.412 61.300 -0.491 0.000 1.372 76 I CB 0.524 37.942 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.561 117.895 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.386 4.350 -0.005 0.000 0.250 77 T C 0.603 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.508 62.474 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.163 118.334 118.700 -0.338 0.000 2.483 78 N HA 0.228 4.965 4.740 -0.005 0.000 0.267 78 N C -0.595 174.734 175.510 -0.301 0.000 0.998 78 N CA -0.698 52.219 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 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.033 4.690 4.660 -0.004 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.112 57.459 57.345 0.004 0.000 1.306 79 W CB 0.231 29.723 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.620 121.114 120.400 0.157 0.000 2.091 80 D HA -0.181 4.456 4.640 -0.005 0.000 0.199 80 D C 1.075 177.398 176.300 0.038 0.000 0.980 80 D CA 1.532 55.593 54.000 0.101 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 -0.012 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.532 4.640 -0.005 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.483 54.436 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.471 119.931 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.430 4.480 -0.005 0.000 0.264 82 M C 1.879 177.929 176.300 -0.417 0.000 1.073 82 M CA 1.322 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.028 32.600 -0.707 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.970 120.200 0.003 0.000 2.160 83 E HA -0.259 4.088 4.350 -0.005 0.000 0.195 83 E C 1.853 178.692 176.600 0.399 0.000 0.991 83 E CA 1.355 58.013 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.165 0.000 2.002 84 K HA -0.120 4.197 4.320 -0.005 0.000 0.209 84 K C 2.210 178.904 176.600 0.157 0.000 1.048 84 K CA 1.609 57.981 56.287 0.141 0.000 0.930 84 K CB -0.126 32.388 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.304 120.264 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 85 I C 2.083 178.252 176.117 0.086 0.000 1.115 85 I CA 0.952 62.258 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 4.453 4.660 -0.004 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.626 58.764 57.345 -0.345 0.000 1.284 86 W CB -1.381 27.865 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.403 117.869 119.070 0.337 0.000 2.319 87 H HA -0.265 4.288 4.556 -0.005 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.060 56.048 0.525 0.000 1.285 87 H CB -0.444 29.673 29.762 0.591 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.658 119.070 0.375 0.000 2.352 88 H HA -0.119 4.434 4.556 -0.005 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.343 58.519 56.048 0.213 0.000 1.311 88 H CB -0.292 29.547 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.084 114.655 114.554 0.028 0.000 2.737 89 T HA -0.124 4.223 4.350 -0.005 0.000 0.265 89 T C 1.657 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.471 120.308 119.950 -0.189 0.000 2.060 90 F HA 0.085 4.610 4.527 -0.005 0.000 0.295 90 F C 2.247 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.399 58.162 58.000 -0.395 0.000 1.205 90 F CB -1.270 37.297 39.000 -0.720 0.000 0.986 90 F HN 0.135 nan 8.300 nan 0.000 0.470 91 Y N -0.100 120.227 120.300 0.045 0.000 2.337 91 Y HA -0.050 4.497 4.550 -0.005 0.000 0.293 91 Y C 1.831 177.697 175.900 -0.056 0.000 1.123 91 Y CA 1.266 59.357 58.100 -0.015 0.000 1.201 91 Y CB -0.869 37.559 38.460 -0.053 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.273 117.418 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.687 4.740 -0.005 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.407 53.366 53.050 -0.151 0.000 0.890 92 N CB 0.079 38.369 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.256 121.242 120.200 -0.358 0.000 2.015 93 E HA -0.013 4.334 4.350 -0.005 0.000 0.191 93 E C 1.799 178.339 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.081 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.366 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 4.528 4.340 -0.005 0.000 0.223 94 L C 0.557 177.472 176.870 0.075 0.000 1.113 94 L CA -0.001 54.847 54.840 0.014 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.099 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.076 120.442 120.500 0.030 0.000 3.758 95 R HA -0.152 4.185 4.340 -0.005 0.000 0.299 95 R C -0.027 176.313 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.299 28.035 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.983 116.938 119.914 0.011 0.000 2.973 96 V HA 0.842 4.959 4.120 -0.005 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.292 126.108 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.007 4.320 -0.005 0.000 0.298 97 A C -1.083 176.412 177.584 -0.149 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.604 19.650 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.689 177.836 177.300 -0.255 0.000 1.150 98 P CA 1.039 63.783 63.100 -0.592 0.000 0.800 98 P CB 0.203 31.167 31.700 -1.226 0.000 0.787 99 E N 1.065 121.195 120.200 -0.117 0.000 2.515 99 E HA -0.141 4.206 4.350 -0.005 0.000 0.201 99 E C 1.072 177.638 176.600 -0.057 0.000 1.071 99 E CA 0.713 57.082 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.877 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.410 4.350 -0.005 0.000 0.211 100 E C -0.535 175.853 176.600 -0.353 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.121 29.470 29.700 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.960 4.556 -0.005 0.000 0.344 101 H C -2.580 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.178 0.000 1.216 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.101 62.704 63.100 -0.492 0.000 0.776 102 P CB 0.743 31.778 31.700 -1.108 0.000 0.881 103 T N 3.547 118.041 114.554 -0.099 0.000 2.833 103 T HA 0.415 4.762 4.350 -0.005 0.000 0.297 103 T C -0.390 174.487 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.059 0.000 0.963 103 T CB 0.221 69.043 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.459 126.877 121.223 0.325 0.000 2.264 104 L HA 0.629 4.966 4.340 -0.005 0.000 0.289 104 L C -1.041 175.887 176.870 0.098 0.000 1.044 104 L CA -0.541 54.455 54.840 0.261 0.000 0.807 104 L CB 0.320 42.433 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.541 124.814 121.223 0.082 0.000 2.331 105 L HA 0.688 5.025 4.340 -0.005 0.000 0.268 105 L C 0.122 177.016 176.870 0.040 0.000 1.015 105 L CA -0.712 54.151 54.840 0.039 0.000 0.807 105 L CB 2.180 44.240 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.145 112.444 114.554 0.059 0.000 2.908 106 T HA 0.646 4.993 4.350 -0.005 0.000 0.290 106 T C -0.723 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.312 62.100 0.041 0.000 1.010 106 T CB 2.192 71.083 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.084 121.304 120.200 0.033 0.000 2.393 107 E HA 0.733 5.080 4.350 -0.005 0.000 0.265 107 E C -0.608 175.996 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.044 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.848 nan 8.360 nan 0.000 0.435 108 A N 0.999 123.824 122.820 0.009 0.000 2.287 108 A HA 0.382 4.699 4.320 -0.005 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.358 50.653 52.037 -0.043 0.000 0.817 108 A CB -0.145 18.866 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 0.220 177.449 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.554 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.401 118.796 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.611 4.340 -0.005 0.000 0.259 110 L C 0.255 177.150 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.405 41.671 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.292 121.018 118.700 0.042 0.000 2.440 111 N HA 0.085 4.822 4.740 -0.005 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.023 52.073 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.760 177.300 0.068 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.222 31.700 0.090 0.000 0.785 113 K N 2.950 123.366 120.400 0.026 0.000 2.144 113 K HA -0.277 4.040 4.320 -0.005 0.000 0.209 113 K C 1.803 178.246 176.600 -0.260 0.000 1.047 113 K CA 2.069 58.263 56.287 -0.157 0.000 0.927 113 K CB -0.568 31.743 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.558 124.306 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 114 A C 1.720 179.281 177.584 -0.039 0.000 1.169 114 A CA 1.590 53.575 52.037 -0.087 0.000 0.635 114 A CB -0.357 18.619 19.000 -0.039 0.000 0.810 114 A HN 0.256 nan 8.150 nan 0.000 0.445 115 N N -0.451 118.296 118.700 0.078 0.000 2.171 115 N HA -0.091 4.646 4.740 -0.005 0.000 0.184 115 N C 1.803 177.432 175.510 0.197 0.000 1.021 115 N CA 1.329 54.519 53.050 0.233 0.000 0.854 115 N CB -0.400 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.054 4.283 4.340 -0.005 0.000 0.235 116 R C 1.453 177.817 176.300 0.108 0.000 1.131 116 R CA 1.305 57.497 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.041 120.187 120.200 0.047 0.000 2.110 117 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.053 57.474 56.400 0.034 0.000 0.804 117 E CB 0.040 29.729 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.221 4.320 -0.005 0.000 0.205 118 K C 2.172 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.373 57.473 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.285 118.356 119.600 0.068 0.000 2.460 119 M HA -0.038 4.439 4.480 -0.005 0.000 0.263 119 M C 1.017 177.333 176.300 0.026 0.000 1.071 119 M CA 1.661 57.122 55.300 0.268 0.000 1.096 119 M CB -0.473 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 0.665 115.210 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.250 4.350 -0.005 0.000 0.258 120 T C 1.932 176.547 174.700 -0.141 0.000 1.043 120 T CA 1.295 63.327 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.648 68.868 -0.005 0.000 0.873 120 T HN 0.451 nan 8.240 nan 0.000 0.449 121 Q N 0.977 120.759 119.800 -0.029 0.000 2.077 121 Q HA -0.121 4.216 4.340 -0.005 0.000 0.206 121 Q C 2.201 178.225 176.000 0.040 0.000 0.989 121 Q CA 1.649 57.481 55.803 0.048 0.000 0.853 121 Q CB -0.439 28.337 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.044 120.649 120.570 0.058 0.000 2.500 122 I HA -0.237 3.930 4.170 -0.005 0.000 0.252 122 I C 2.445 178.647 176.117 0.141 0.000 1.142 122 I CA 0.403 61.781 61.300 0.130 0.000 1.451 122 I CB -0.200 37.993 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.047 119.557 119.600 0.006 0.000 2.064 123 M HA -0.155 4.322 4.480 -0.005 0.000 0.260 123 M C 2.367 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.096 57.350 55.300 -0.077 0.000 1.124 123 M CB -1.018 31.322 32.600 -0.434 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.593 120.478 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.432 4.527 -0.005 0.000 0.297 124 F C 2.415 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.129 59.052 58.000 -0.129 0.000 1.290 124 F CB -0.708 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 4.280 4.350 -0.005 0.000 0.192 125 E C 1.939 178.583 176.600 0.072 0.000 0.986 125 E CA 1.451 57.949 56.400 0.163 0.000 0.849 125 E CB -0.066 29.739 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.461 112.087 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.436 4.350 -0.005 0.000 0.249 126 T C 1.283 175.849 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.094 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 0.098 0.000 2.717 127 F HA 0.399 4.923 4.527 -0.005 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.646 57.382 58.000 0.046 0.000 1.361 127 F CB -0.449 38.549 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.847 119.647 118.700 0.166 0.000 2.738 128 N HA -0.180 4.557 4.740 -0.005 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 -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.047 117.886 119.914 0.031 0.000 2.881 129 V HA 0.422 4.539 4.120 -0.005 0.000 0.303 129 V C -0.484 175.649 176.094 0.065 0.000 1.070 129 V CA -0.608 61.649 62.300 -0.073 0.000 1.074 129 V CB 0.857 32.537 31.823 -0.238 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.035 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.159 0.000 1.153 130 P CA 2.130 65.251 63.100 0.036 0.000 0.853 130 P CB 0.283 31.934 31.700 -0.082 0.000 0.788 131 A N -1.404 121.466 122.820 0.083 0.000 2.612 131 A HA 0.738 5.055 4.320 -0.005 0.000 0.293 131 A C -0.733 176.889 177.584 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 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.455 119.320 119.600 0.292 0.000 3.079 132 M HA 0.931 5.408 4.480 -0.005 0.000 0.277 132 M C -1.069 175.589 176.300 0.597 0.000 1.317 132 M CA -0.708 54.781 55.300 0.314 0.000 0.793 132 M CB 1.389 33.872 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 0.648 5.195 4.550 -0.005 0.000 0.322 133 Y C -2.363 173.582 175.900 0.074 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.679 40.183 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.705 125.376 119.914 -0.405 0.000 2.350 134 V HA 0.819 4.936 4.120 -0.005 0.000 0.285 134 V C 0.032 175.914 176.094 -0.353 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.926 32.666 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.772 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.148 4.320 -0.005 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.575 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.221 121.764 120.570 -0.046 0.000 2.472 136 I HA 0.060 4.228 4.170 -0.005 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.322 39.279 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.202 123.977 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.118 4.340 -0.005 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 1.999 57.790 55.803 -0.020 0.000 0.837 137 Q CB -0.271 28.459 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.441 123.232 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.121 4.320 -0.005 0.000 0.221 138 A C 2.330 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.656 53.672 52.037 -0.034 0.000 0.645 138 A CB -0.831 18.131 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.682 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 139 V C 2.472 178.588 176.094 0.037 0.000 1.051 139 V CA 1.867 64.163 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.153 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.687 120.556 121.223 0.034 0.000 2.156 140 L HA -0.080 4.257 4.340 -0.005 0.000 0.208 140 L C 2.595 179.517 176.870 0.088 0.000 1.095 140 L CA 1.096 55.981 54.840 0.075 0.000 0.770 140 L CB -0.562 41.513 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.204 115.936 115.700 0.054 0.000 2.368 141 S HA -0.162 4.305 4.470 -0.005 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.187 59.413 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.541 121.793 121.223 0.049 0.000 2.012 142 L HA -0.107 4.230 4.340 -0.005 0.000 0.210 142 L C 2.072 178.976 176.870 0.056 0.000 1.073 142 L CA 1.787 56.654 54.840 0.045 0.000 0.748 142 L CB -0.750 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 0.027 120.307 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.401 4.550 -0.005 0.000 0.291 143 Y C 2.287 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.282 59.358 58.100 -0.040 0.000 1.181 143 Y CB -0.585 37.844 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.741 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.109 4.208 4.320 -0.005 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.465 53.375 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.818 113.813 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.890 4.470 -0.005 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.545 62.633 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -0.174 0.000 2.498 146 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.229 146 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.178 45.181 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.435 120.913 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.004 4.340 -0.005 0.000 0.266 147 R C 1.116 177.449 176.300 0.056 0.000 1.157 147 R CA 0.599 56.703 56.100 0.006 0.000 1.187 147 R CB 0.348 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.826 110.739 114.554 0.017 0.000 2.975 148 T HA 0.166 4.513 4.350 -0.005 0.000 0.261 148 T C 0.021 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.193 61.907 62.100 0.000 0.000 0.911 148 T CB 0.396 69.251 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.117 115.620 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.097 4.350 -0.005 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.834 70.580 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.196 109.991 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.444 3.960 -0.005 0.000 0.294 150 G HA3 0.487 4.444 3.960 -0.005 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.435 120.994 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.821 4.170 -0.005 0.000 0.289 151 I C -0.828 175.281 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.217 61.300 -0.031 0.000 1.078 151 I CB 1.791 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.388 4.120 -0.005 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 4.921 4.340 -0.005 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.267 55.127 54.840 0.032 0.000 0.816 153 L CB 0.913 42.995 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.895 123.325 120.400 0.050 0.000 2.308 154 D HA 0.504 5.141 4.640 -0.005 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.682 5.149 4.470 -0.005 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.824 58.200 0.011 0.000 1.047 155 S CB 0.733 63.929 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.687 111.494 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.221 3.960 -0.005 0.000 0.194 156 G HA3 0.264 4.221 3.960 -0.005 0.000 0.194 156 G C 0.249 175.149 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.007 0.000 2.338 157 D HA 0.161 4.798 4.640 -0.005 0.000 0.224 157 D C 2.203 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.335 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.502 108.301 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.228 3.960 -0.005 0.000 0.206 158 G HA3 0.271 4.228 3.960 -0.005 0.000 0.206 158 G C 0.086 175.106 174.900 0.200 0.000 1.115 158 G CA 0.388 45.511 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.444 118.533 119.914 0.105 0.000 2.914 159 V HA 0.788 4.905 4.120 -0.005 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.498 115.953 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.102 4.350 -0.005 0.000 0.285 160 T C -1.038 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.241 61.784 62.100 -0.125 0.000 1.010 160 T CB 1.181 69.985 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.671 119.720 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.066 4.556 -0.005 0.000 0.354 161 H C -0.983 174.323 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.592 119.365 118.700 0.121 0.000 2.448 162 N HA 0.443 5.181 4.740 -0.005 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.344 40.831 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.150 123.045 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.576 4.120 -0.005 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.473 33.228 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.122 63.100 -0.085 0.000 0.768 164 P CB 0.679 32.317 31.700 -0.103 0.000 0.856 165 I N 3.896 124.444 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.536 4.170 -0.005 0.000 0.291 165 I C -0.812 175.343 176.117 0.063 0.000 1.014 165 I CA -0.871 60.418 61.300 -0.019 0.000 1.093 165 I CB 1.626 39.605 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.550 125.859 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.836 4.550 -0.005 0.000 0.331 166 Y C 0.361 176.314 175.900 0.088 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.412 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.267 124.209 120.200 -0.429 0.000 2.365 167 E HA -0.286 4.061 4.350 -0.005 0.000 0.237 167 E C 1.127 177.715 176.600 -0.021 0.000 1.238 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.718 167 E CB -1.387 28.179 29.700 -0.225 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.632 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.226 168 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.226 168 G C -0.125 174.832 174.900 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 2.771 123.087 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.225 4.550 -0.005 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.737 57.384 58.100 0.035 0.000 1.190 169 Y CB 0.455 38.952 38.460 0.063 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.034 129.616 122.820 -0.397 0.000 2.511 170 A HA 0.283 4.600 4.320 -0.005 0.000 0.242 170 A C -0.536 176.597 177.584 -0.751 0.000 1.069 170 A CA -0.350 51.436 52.037 -0.418 0.000 0.763 170 A CB -0.191 18.642 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 -0.512 0.000 2.328 171 L HA 0.221 4.558 4.340 -0.005 0.000 0.280 171 L C -1.020 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.540 52.975 54.840 -0.541 0.000 0.909 171 L CB 0.924 42.779 42.059 -0.339 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 1.807 64.775 63.100 -0.220 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.717 117.340 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.017 4.556 -0.005 0.000 0.269 173 H C 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.829 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.547 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.592 4.320 -0.005 0.000 0.237 174 A C 0.870 178.369 177.584 -0.142 0.000 1.217 174 A CA -0.485 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.234 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.338 122.819 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.231 4.170 -0.005 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.774 62.030 61.300 -0.072 0.000 1.429 175 I CB 0.553 38.510 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.010 126.624 119.600 0.024 0.000 2.464 176 M HA 0.474 4.952 4.480 -0.005 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.248 34.834 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.370 122.824 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.067 4.340 -0.005 0.000 0.301 177 R C -2.105 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.671 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 4.250 125.308 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.723 4.340 -0.005 0.000 0.273 178 L C -1.196 175.528 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.746 43.711 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.847 126.082 120.400 -0.275 0.000 2.767 179 D HA 0.294 4.931 4.640 -0.005 0.000 0.231 179 D C -0.689 175.509 176.300 -0.171 0.000 1.105 179 D CA 0.480 54.276 54.000 -0.340 0.000 1.024 179 D CB -0.398 40.062 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.674 119.478 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.202 4.340 -0.005 0.000 0.267 180 L C -0.945 175.892 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.073 0.000 0.866 180 L CB 1.570 43.570 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.383 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.146 4.320 -0.005 0.000 0.282 181 A C 0.979 178.577 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.038 19.041 19.000 0.006 0.000 1.387 181 A HN 1.095 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.308 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.220 182 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.366 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 -0.062 4.275 4.340 -0.005 0.000 0.231 183 R C 2.201 178.499 176.300 -0.004 0.000 1.136 183 R CA 1.839 57.928 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 4.450 4.640 -0.005 0.000 0.196 184 D C 1.734 178.066 176.300 0.052 0.000 0.992 184 D CA 1.071 55.081 54.000 0.016 0.000 0.833 184 D CB -0.091 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.319 121.578 121.223 0.060 0.000 2.141 185 L HA -0.085 4.252 4.340 -0.005 0.000 0.209 185 L C 2.267 179.205 176.870 0.113 0.000 1.094 185 L CA 1.540 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 0.053 nan 8.230 nan 0.000 0.437 186 T N -1.407 113.184 114.554 0.062 0.000 2.942 186 T HA -0.098 4.249 4.350 -0.005 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.184 63.290 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.254 nan 8.240 nan 0.000 0.468 187 D N -0.025 120.387 120.400 0.020 0.000 2.234 187 D HA 0.019 4.656 4.640 -0.005 0.000 0.205 187 D C 1.439 177.768 176.300 0.050 0.000 0.962 187 D CA 0.431 54.438 54.000 0.013 0.000 0.855 187 D CB -0.171 40.641 40.800 0.020 0.000 0.951 187 D HN 0.411 nan 8.370 nan 0.000 0.500 188 Y N 1.004 121.287 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.515 4.550 -0.004 0.000 0.293 188 Y C 1.911 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.753 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.256 121.390 121.223 -0.149 0.000 2.042 189 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 189 L C 2.324 179.036 176.870 -0.263 0.000 1.076 189 L CA 2.230 56.921 54.840 -0.248 0.000 0.749 189 L CB -1.078 40.895 42.059 -0.143 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.330 119.798 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.177 4.480 -0.005 0.000 0.256 190 M C 2.204 178.446 176.300 -0.096 0.000 1.072 190 M CA 2.780 57.948 55.300 -0.220 0.000 1.090 190 M CB -0.496 32.015 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.223 4.320 -0.005 0.000 0.208 191 K C 1.672 178.187 176.600 -0.142 0.000 1.048 191 K CA 2.282 58.519 56.287 -0.083 0.000 0.932 191 K CB -1.613 30.842 32.500 -0.075 0.000 0.715 191 K HN 0.655 nan 8.250 nan 0.000 0.437 192 I N -1.329 119.052 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.113 4.170 -0.005 0.000 0.266 192 I C 1.658 177.714 176.117 -0.102 0.000 1.257 192 I CA 0.819 61.958 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.094 nan 8.210 nan 0.000 0.467 193 L N 1.458 122.676 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.362 4.340 -0.005 0.000 0.211 193 L C 2.641 179.766 176.870 0.426 0.000 1.075 193 L CA 2.033 57.005 54.840 0.220 0.000 0.830 193 L CB -0.522 41.621 42.059 0.140 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.656 111.096 114.554 0.329 0.000 2.904 194 T HA -0.186 4.161 4.350 -0.005 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.268 63.508 62.100 0.233 0.000 1.137 194 T CB -0.379 68.595 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.629 120.838 120.200 0.015 0.000 2.204 195 E HA -0.107 4.240 4.350 -0.005 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.251 56.623 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 0.229 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.296 4.340 -0.005 0.000 0.199 196 R C 0.213 176.282 176.300 -0.386 0.000 1.018 196 R CA 0.960 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.242 30.031 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.439 109.036 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.234 197 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.234 197 G C -0.961 173.614 174.900 -0.542 0.000 1.135 197 G CA -0.352 44.521 45.100 -0.378 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.382 4.550 -0.008 0.000 0.331 198 Y C 0.303 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.306 56.639 58.100 -0.257 0.000 1.079 198 Y CB 1.957 40.206 38.460 -0.352 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.783 116.243 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.055 4.470 -0.005 0.000 0.278 199 S C -1.996 172.206 174.600 -0.662 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.034 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 4.419 124.381 119.950 0.019 0.000 2.307 200 F HA 0.303 4.829 4.527 -0.001 0.000 0.369 200 F C 1.168 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.656 39.643 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.524 118.428 119.914 0.063 0.000 2.484 201 V HA 0.090 4.207 4.120 -0.005 0.000 0.236 201 V C 1.144 177.267 176.094 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 30.908 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.259 112.319 114.554 0.041 0.000 2.788 202 T HA 0.158 4.505 4.350 -0.005 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.018 69.902 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.153 114.422 114.554 0.036 0.000 2.962 203 T HA 0.045 4.392 4.350 -0.005 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.029 63.149 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.458 123.303 122.820 0.040 0.000 2.206 204 A HA 0.089 4.406 4.320 -0.005 0.000 0.211 204 A C 2.116 179.743 177.584 0.073 0.000 1.158 204 A CA 0.644 52.709 52.037 0.046 0.000 0.761 204 A CB -0.092 18.932 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.140 120.119 120.200 0.099 0.000 2.110 205 E HA -0.053 4.294 4.350 -0.005 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.889 57.402 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 2.217 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.105 4.340 -0.005 0.000 0.242 206 R C 2.071 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.548 56.100 0.023 0.000 0.937 206 R CB -0.649 29.670 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.471 119.723 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 207 E C 1.974 178.548 176.600 -0.043 0.000 0.994 207 E CA 1.566 57.956 56.400 -0.018 0.000 0.801 207 E CB -0.231 29.473 29.700 0.007 0.000 0.743 207 E HN 0.565 nan 8.360 nan 0.000 0.453 208 I N 0.091 120.636 120.570 -0.041 0.000 3.001 208 I HA -0.132 4.035 4.170 -0.005 0.000 0.268 208 I C 1.997 177.985 176.117 -0.216 0.000 1.267 208 I CA 0.190 61.447 61.300 -0.071 0.000 1.472 208 I CB 0.200 38.212 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.815 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.849 4.120 -0.005 0.000 0.250 209 V C 2.565 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.021 64.073 62.300 -0.413 0.000 1.064 209 V CB -0.578 30.906 31.823 -0.566 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.039 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.168 4.340 -0.005 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.839 57.886 56.100 -0.087 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 0.142 120.485 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.562 4.640 -0.005 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.522 54.490 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.741 121.125 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.953 4.170 -0.005 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.746 61.824 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.197 121.554 120.400 -0.071 0.000 2.034 213 K HA -0.285 4.032 4.320 -0.005 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.180 58.503 56.287 0.059 0.000 0.931 213 K CB -0.121 32.419 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.156 120.407 120.200 0.085 0.000 2.031 214 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.515 57.963 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 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.824 120.400 0.111 0.000 2.025 215 K HA -0.048 4.269 4.320 -0.005 0.000 0.207 215 K C 2.142 178.859 176.600 0.194 0.000 1.049 215 K CA 0.969 57.346 56.287 0.150 0.000 0.933 215 K CB 0.029 32.637 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.252 121.573 121.223 0.164 0.000 2.513 216 L HA 0.103 4.440 4.340 -0.005 0.000 0.222 216 L C 0.845 177.833 176.870 0.197 0.000 1.096 216 L CA -0.422 54.501 54.840 0.139 0.000 0.857 216 L CB 0.273 42.366 42.059 0.056 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.075 119.300 0.279 0.000 2.644 217 C HA 0.269 4.726 4.460 -0.005 0.000 0.417 217 C C -0.009 175.383 174.990 0.669 0.000 1.304 217 C CA -0.134 59.107 59.018 0.372 0.000 2.035 217 C CB -0.391 27.510 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.624 121.052 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.132 4.550 -0.005 0.000 0.347 218 Y C -0.063 175.990 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.724 122.774 119.914 0.227 0.000 2.349 219 V HA 0.669 4.786 4.120 -0.005 0.000 0.284 219 V C -0.086 175.831 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.864 32.812 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.049 128.385 122.820 -0.808 0.000 2.354 220 A HA 0.805 5.122 4.320 -0.005 0.000 0.269 220 A C -0.140 176.742 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.894 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.814 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.101 120.757 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.986 4.340 -0.005 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.579 53.990 54.840 -0.451 0.000 0.806 221 L CB 0.601 42.490 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.785 122.010 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.379 4.640 -0.005 0.000 0.239 222 D C 0.138 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.559 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.642 40.079 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.704 120.550 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.559 4.527 -0.005 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.256 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.369 120.640 120.200 0.117 0.000 2.001 224 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 224 E C 0.817 177.452 176.600 0.057 0.000 1.002 224 E CA 1.256 57.705 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 4.725 4.740 -0.005 0.000 0.269 225 N C 0.080 175.575 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.907 39.387 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.134 120.046 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.556 4.350 -0.005 0.000 0.208 226 E C 1.688 178.367 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.647 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.517 120.271 119.600 0.256 0.000 2.099 227 M HA 0.052 4.529 4.480 -0.005 0.000 0.262 227 M C 2.252 178.661 176.300 0.181 0.000 1.067 227 M CA 1.676 57.177 55.300 0.336 0.000 1.124 227 M CB -1.253 31.503 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.487 123.375 122.820 0.114 0.000 1.917 228 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.634 54.714 52.037 0.072 0.000 0.633 228 A CB -1.331 17.697 19.000 0.047 0.000 0.819 228 A HN 0.575 nan 8.150 nan 0.000 0.448 229 T N 0.413 115.011 114.554 0.073 0.000 2.746 229 T HA -0.028 4.320 4.350 -0.005 0.000 0.267 229 T C 2.153 176.910 174.700 0.096 0.000 1.039 229 T CA 1.594 63.735 62.100 0.069 0.000 1.142 229 T CB -0.605 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 1.802 124.712 122.820 0.151 0.000 1.917 230 A HA 0.071 4.388 4.320 -0.005 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.011 54.137 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 -0.639 122.225 122.820 0.073 0.000 1.877 231 A HA -0.056 4.261 4.320 -0.005 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 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 -0.131 115.591 115.700 0.037 0.000 2.442 232 S HA -0.003 4.464 4.470 -0.005 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.829 59.047 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.935 117.657 115.700 0.037 0.000 3.310 233 S HA -0.120 4.347 4.470 -0.005 0.000 0.431 233 S C 0.415 175.034 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.689 117.413 115.700 0.039 0.000 2.671 234 S HA 0.644 5.111 4.470 -0.005 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.957 58.200 0.035 0.000 1.004 234 S CB 1.119 64.342 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.492 116.210 115.700 0.030 0.000 3.456 235 S HA 0.188 4.655 4.470 -0.005 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.386 57.830 58.200 0.027 0.000 1.197 235 S CB -1.289 61.925 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.119 119.128 121.223 0.040 0.000 2.354 236 L HA 0.393 4.730 4.340 -0.005 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.063 54.805 54.840 0.047 0.000 0.828 236 L CB -0.442 41.672 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.253 122.470 120.200 0.027 0.000 2.459 237 E HA 0.027 4.374 4.350 -0.005 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 30.348 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.716 121.123 120.400 0.012 0.000 2.656 238 K HA 0.198 4.515 4.320 -0.005 0.000 0.253 238 K C -1.319 175.312 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.599 34.093 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.983 118.718 115.700 0.058 0.000 2.475 239 S HA 0.364 4.831 4.470 -0.005 0.000 0.281 239 S C -1.337 173.325 174.600 0.103 0.000 1.198 239 S CA -0.413 57.834 58.200 0.080 0.000 1.063 239 S CB 0.167 63.401 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 0.417 4.963 4.550 -0.007 0.000 0.337 240 Y C -0.014 175.877 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.915 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 5.573 125.601 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.636 4.350 -0.005 0.000 0.284 241 E C -0.929 175.579 176.600 -0.153 0.000 1.016 241 E CA -0.535 55.770 56.400 -0.159 0.000 0.817 241 E CB 0.717 30.322 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.102 4.439 4.340 -0.005 0.000 0.212 242 L C -1.439 175.476 176.870 0.076 0.000 1.200 242 L CA -0.607 54.326 54.840 0.155 0.000 0.841 242 L CB -0.127 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.539 176.772 177.300 0.018 0.000 1.148 243 P CA 1.265 64.392 63.100 0.046 0.000 0.828 243 P CB -0.135 31.596 31.700 0.050 0.000 0.783 244 D N -2.224 118.186 120.400 0.018 0.000 2.541 244 D HA 0.102 4.740 4.640 -0.005 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 -0.141 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 3.727 3.960 -0.005 0.000 0.215 245 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.237 4.340 -0.005 0.000 0.323 246 Q C 0.570 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.061 27.678 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.299 121.223 119.914 0.018 0.000 2.409 247 V HA 0.188 4.305 4.120 -0.005 0.000 0.270 247 V C 0.617 176.733 176.094 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 4.659 125.241 120.570 0.020 0.000 2.440 248 I HA 0.506 4.673 4.170 -0.005 0.000 0.294 248 I C 0.530 176.669 176.117 0.037 0.000 0.995 248 I CA 0.288 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.800 39.643 38.000 -0.260 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.159 121.794 114.554 0.135 0.000 2.823 249 T HA 0.664 5.011 4.350 -0.005 0.000 0.279 249 T C -0.796 174.000 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.553 69.499 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.316 124.936 120.570 0.084 0.000 2.497 250 I HA 0.434 4.601 4.170 -0.005 0.000 0.284 250 I C 0.841 176.964 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.862 39.865 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 3.937 3.960 -0.005 0.000 0.217 251 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.217 251 G C 0.906 175.775 174.900 -0.051 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 1.322 119.955 118.700 -0.111 0.000 2.176 252 N HA -0.020 4.717 4.740 -0.005 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.094 53.966 53.050 -0.295 0.000 0.851 252 N CB -0.238 38.147 38.487 -0.170 0.000 1.018 252 N HN 0.280 nan 8.380 nan 0.000 0.436 253 E N 2.206 122.183 120.200 -0.371 0.000 2.253 253 E HA -0.337 4.010 4.350 -0.005 0.000 0.202 253 E C 1.623 178.082 176.600 -0.234 0.000 1.014 253 E CA 1.031 57.249 56.400 -0.304 0.000 0.823 253 E CB -0.587 29.004 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.110 4.340 -0.005 0.000 0.259 254 R C 2.129 178.486 176.300 0.094 0.000 1.154 254 R CA 2.539 58.604 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.895 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.205 117.849 119.950 0.173 0.000 2.724 255 F HA 0.369 4.894 4.527 -0.004 0.000 0.306 255 F C 1.478 177.369 175.800 0.152 0.000 1.100 255 F CA -0.578 57.615 58.000 0.322 0.000 1.255 255 F CB -0.204 39.134 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.042 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.248 4.340 -0.005 0.000 0.223 256 R C 2.166 178.648 176.300 0.305 0.000 1.092 256 R CA 1.209 57.372 56.100 0.105 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.427 120.840 119.300 0.189 0.000 2.508 257 C HA 0.045 4.502 4.460 -0.005 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.489 59.641 59.018 0.223 0.000 1.706 257 C CB -0.827 26.959 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.143 64.091 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.198 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 4.205 4.350 -0.005 0.000 0.199 259 E C 1.091 177.263 176.600 -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 -1.222 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.836 115.024 114.554 -0.609 0.000 2.821 260 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 260 T C 1.776 176.200 174.700 -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 68.456 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.281 120.690 121.223 -0.420 0.000 2.187 261 L HA -0.070 4.267 4.340 -0.005 0.000 0.213 261 L C 1.959 178.465 176.870 -0.607 0.000 1.100 261 L CA 1.282 55.825 54.840 -0.495 0.000 0.765 261 L CB -0.490 41.218 42.059 -0.584 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.055 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.593 4.527 -0.005 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.068 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.074 119.782 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.614 4.340 -0.005 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 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 0.758 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.814 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.058 31.700 -0.098 0.000 0.814 265 S N -1.526 114.178 115.700 0.006 0.000 2.440 265 S HA -0.165 4.302 4.470 -0.005 0.000 0.238 265 S C 1.567 176.261 174.600 0.157 0.000 1.010 265 S CA 0.925 59.172 58.200 0.078 0.000 0.972 265 S CB -1.571 61.690 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.356 122.221 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.714 4.527 -0.005 0.000 0.300 266 F C 1.641 177.300 175.800 -0.236 0.000 1.083 266 F CA -0.240 57.639 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.269 39.000 -0.402 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.209 116.343 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.712 4.170 -0.005 0.000 0.328 267 I C 1.160 177.271 176.117 -0.011 0.000 1.567 267 I CA 0.093 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.222 38.141 38.000 -0.134 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.832 110.636 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.263 268 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.263 268 G C 0.102 174.997 174.900 -0.010 0.000 1.012 268 G CA 0.406 45.509 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.105 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.779 4.480 -0.005 0.000 0.355 269 M C 0.873 177.159 176.300 -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 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.381 4.350 -0.005 0.000 0.194 270 E C 0.659 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 56.400 -0.017 0.000 0.874 270 E CB 0.213 29.905 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.552 116.229 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.833 4.470 -0.005 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.882 58.200 -0.048 0.000 1.008 271 S CB 1.339 64.499 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.394 124.184 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.981 4.320 -0.005 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.585 18.378 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.364 107.369 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.425 3.960 -0.005 0.000 0.332 273 G HA3 0.468 4.425 3.960 -0.005 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.260 120.570 -0.090 0.000 2.242 274 I HA -0.384 3.783 4.170 -0.005 0.000 0.242 274 I C 2.811 178.959 176.117 0.052 0.000 0.998 274 I CA 2.547 63.826 61.300 -0.035 0.000 1.283 274 I CB -0.273 37.648 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.569 118.623 119.070 0.202 0.000 2.395 275 H HA -0.015 4.538 4.556 -0.005 0.000 0.299 275 H C 1.890 177.316 175.328 0.164 0.000 1.070 275 H CA 1.500 57.674 56.048 0.210 0.000 1.356 275 H CB -0.761 29.149 29.762 0.247 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.401 120.187 120.200 -0.689 0.000 2.107 276 E HA -0.072 4.275 4.350 -0.005 0.000 0.191 276 E C 1.951 178.528 176.600 -0.037 0.000 0.982 276 E CA 1.296 57.525 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.232 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.253 4.350 -0.005 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.373 63.458 62.100 -0.025 0.000 1.139 277 T CB -0.230 68.603 68.868 -0.058 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.967 115.547 114.554 0.044 0.000 2.665 278 T HA -0.165 4.182 4.350 -0.005 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.548 63.681 62.100 0.054 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.285 120.300 0.000 0.000 2.163 279 Y HA -0.107 4.440 4.550 -0.005 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.011 0.000 1.136 279 Y CA 1.526 59.639 58.100 0.022 0.000 1.147 279 Y CB -0.548 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.548 4.740 -0.005 0.000 0.185 280 N C 1.998 177.451 175.510 -0.096 0.000 1.016 280 N CA 1.014 54.065 53.050 0.002 0.000 0.863 280 N CB -0.260 38.264 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.637 116.284 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.425 4.470 -0.005 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 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 0.310 120.737 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.044 4.170 -0.005 0.000 0.242 282 I C 1.839 177.770 176.117 -0.310 0.000 1.091 282 I CA 1.051 62.150 61.300 -0.335 0.000 1.368 282 I CB -0.187 37.474 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.449 4.480 -0.005 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.092 56.242 55.300 -0.250 0.000 1.034 283 M CB -0.378 32.043 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.504 4.320 -0.005 0.000 0.195 284 K C -0.081 176.530 176.600 0.019 0.000 1.031 284 K CA -0.024 56.249 56.287 -0.023 0.000 1.079 284 K CB 0.477 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.199 120.486 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.647 4.460 -0.005 0.000 0.370 285 C C 0.406 175.392 174.990 -0.006 0.000 1.217 285 C CA -0.981 58.040 59.018 0.005 0.000 2.254 285 C CB 1.046 28.761 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.123 120.518 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.700 4.640 -0.005 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.925 54.000 -0.033 0.000 0.884 286 D CB 0.489 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.178 122.735 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.958 4.170 -0.005 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.250 62.550 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.883 121.281 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.583 4.640 -0.005 0.000 0.205 288 D C 2.200 178.516 176.300 0.026 0.000 0.970 288 D CA 1.570 55.576 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 -1.912 118.659 120.570 0.002 0.000 3.603 289 I HA 0.084 4.251 4.170 -0.005 0.000 0.297 289 I C 1.865 178.022 176.117 0.065 0.000 1.269 289 I CA 0.029 61.362 61.300 0.055 0.000 1.361 289 I CB 0.068 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.058 120.500 0.041 0.000 2.152 290 R HA -0.096 4.241 4.340 -0.005 0.000 0.232 290 R C 2.082 178.483 176.300 0.168 0.000 1.117 290 R CA 1.344 57.466 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.839 121.344 120.400 0.175 0.000 2.211 291 K HA -0.121 4.196 4.320 -0.005 0.000 0.203 291 K C 0.911 177.616 176.600 0.176 0.000 1.050 291 K CA 1.365 57.776 56.287 0.206 0.000 0.945 291 K CB -0.068 32.508 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.374 121.852 120.400 0.130 0.000 2.084 292 D HA -0.074 4.563 4.640 -0.005 0.000 0.196 292 D C 2.087 178.434 176.300 0.078 0.000 0.985 292 D CA 0.811 54.873 54.000 0.104 0.000 0.826 292 D CB -0.127 40.749 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.039 0.000 2.043 293 L HA -0.206 4.131 4.340 -0.005 0.000 0.212 293 L C 2.325 179.174 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.214 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.763 42.059 -0.130 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.578 120.300 0.036 0.000 2.293 294 Y HA -0.078 4.469 4.550 -0.005 0.000 0.291 294 Y C 2.275 178.198 175.900 0.038 0.000 1.137 294 Y CA 0.957 59.081 58.100 0.041 0.000 1.202 294 Y CB -0.528 37.958 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 0.134 4.451 4.320 -0.005 0.000 0.227 295 A C 0.391 178.021 177.584 0.077 0.000 1.259 295 A CA 0.138 52.245 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.272 118.700 0.069 0.000 2.673 296 N HA 0.069 4.806 4.740 -0.005 0.000 0.265 296 N C -1.476 174.053 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.391 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.583 119.310 118.700 0.044 0.000 2.469 297 N HA 0.216 4.953 4.740 -0.005 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.122 52.952 53.050 0.041 0.000 0.937 297 N CB 0.951 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.873 119.914 0.022 0.000 2.481 298 V HA 0.354 4.471 4.120 -0.005 0.000 0.286 298 V C 0.180 176.286 176.094 0.019 0.000 1.042 298 V CA -0.486 61.824 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 4.645 124.256 119.600 0.018 0.000 2.336 299 M HA 0.576 5.053 4.480 -0.005 0.000 0.342 299 M C -0.199 176.104 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.836 34.448 32.600 0.021 0.000 1.665 299 M HN 0.839 nan 8.290 nan 0.000 0.445 300 S N 2.142 117.845 115.700 0.005 0.000 2.579 300 S HA 1.016 5.483 4.470 -0.005 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.879 65.087 63.200 0.014 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.597 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.363 3.960 -0.005 0.000 0.686 301 G HA3 0.406 4.363 3.960 -0.005 0.000 0.686 301 G C 0.624 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.311 108.428 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.219 302 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.219 302 G C 1.739 176.506 174.900 -0.221 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.536 114.984 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.344 4.350 -0.005 0.000 0.260 303 T C 2.376 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.240 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 0.217 4.564 4.350 -0.005 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.137 61.920 62.100 -0.072 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.263 119.706 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.695 4.480 -0.005 0.000 0.258 305 M C -0.325 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.095 55.266 55.300 -0.215 0.000 1.111 305 M CB -0.720 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.459 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.540 4.550 -0.005 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.712 56.401 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 0.812 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.589 64.584 63.100 -0.175 0.000 0.763 307 P CB 0.542 31.986 31.700 -0.425 0.000 0.806 308 G N 2.308 111.038 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.248 308 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.096 120.503 120.570 0.047 0.000 2.406 309 I HA 0.272 4.439 4.170 -0.005 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 38.008 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.305 123.158 122.820 0.055 0.000 1.872 310 A HA -0.185 4.132 4.320 -0.005 0.000 0.214 310 A C 1.986 179.575 177.584 0.008 0.000 1.187 310 A CA 1.853 53.913 52.037 0.039 0.000 0.614 310 A CB -0.739 18.270 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.521 119.859 120.400 -0.032 0.000 2.104 311 D HA -0.146 4.491 4.640 -0.005 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.878 54.837 54.000 -0.067 0.000 0.830 311 D CB -0.326 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 0.215 120.629 120.500 -0.143 0.000 2.073 312 R HA -0.046 4.291 4.340 -0.005 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.636 56.100 -0.265 0.000 0.952 312 R CB -0.421 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 0.603 120.196 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.340 4.480 -0.005 0.000 0.264 313 M C 2.064 178.397 176.300 0.054 0.000 1.063 313 M CA 1.283 56.636 55.300 0.089 0.000 1.114 313 M CB -0.682 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.380 120.190 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.399 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.798 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.289 4.320 -0.005 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.177 32.609 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.719 120.859 120.200 -0.100 0.000 2.072 316 E HA -0.093 4.254 4.350 -0.005 0.000 0.190 316 E C 1.996 178.613 176.600 0.029 0.000 0.982 316 E CA 0.961 57.296 56.400 -0.108 0.000 0.803 316 E CB 0.056 29.651 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.169 119.459 120.570 0.096 0.000 3.030 317 I HA -0.039 4.128 4.170 -0.005 0.000 0.270 317 I C 2.191 178.364 176.117 0.092 0.000 1.211 317 I CA 0.940 62.339 61.300 0.164 0.000 1.479 317 I CB -0.527 37.643 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.925 115.497 114.554 0.030 0.000 2.684 318 T HA -0.111 4.236 4.350 -0.005 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.377 63.465 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.798 4.320 -0.005 0.000 0.206 319 A C 1.990 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.309 52.317 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.186 119.002 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.686 4.340 -0.005 0.000 0.246 320 L C 1.172 178.018 176.870 -0.040 0.000 1.100 320 L CA 0.224 54.967 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.089 42.059 -0.370 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 0.514 4.831 4.320 -0.005 0.000 0.268 321 A C -2.324 175.226 177.584 -0.057 0.000 1.100 321 A CA -1.077 50.968 52.037 0.014 0.000 0.803 321 A CB -0.329 18.462 19.000 -0.349 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 0.629 177.884 177.300 -0.076 0.000 1.195 322 P CA 0.172 63.250 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 1.418 117.087 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.322 4.470 -0.005 0.000 0.243 323 S C 1.577 176.146 174.600 -0.051 0.000 1.003 323 S CA 1.767 59.935 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.989 113.538 114.554 -0.045 0.000 3.098 324 T HA 0.153 4.500 4.350 -0.005 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.368 62.449 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 1.634 121.179 119.600 -0.092 0.000 2.367 325 M HA 0.448 4.925 4.480 -0.005 0.000 0.339 325 M C -0.341 175.898 176.300 -0.101 0.000 1.177 325 M CA -0.906 54.317 55.300 -0.129 0.000 1.068 325 M CB 1.587 33.994 32.600 -0.321 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.182 123.552 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.808 4.320 -0.005 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.561 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.748 124.326 120.570 0.012 0.000 2.488 327 I HA 0.338 4.505 4.170 -0.005 0.000 0.299 327 I C -0.521 175.641 176.117 0.074 0.000 0.984 327 I CA -0.168 61.175 61.300 0.072 0.000 1.250 327 I CB 1.459 39.480 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.407 126.865 120.400 0.097 0.000 2.635 328 K HA 0.393 4.710 4.320 -0.005 0.000 0.266 328 K C -1.885 174.754 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.064 0.000 0.919 328 K CB 0.871 33.402 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.661 120.570 0.054 0.000 2.287 329 I HA 0.249 4.416 4.170 -0.005 0.000 0.290 329 I C -0.054 176.083 176.117 0.033 0.000 1.069 329 I CA -0.746 60.585 61.300 0.051 0.000 1.237 329 I CB -0.006 38.028 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 0.443 4.610 4.170 -0.005 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.330 39.336 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.738 130.561 122.820 0.006 0.000 2.702 331 A HA 0.747 5.064 4.320 -0.005 0.000 0.305 331 A C -2.549 175.029 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.814 52.037 -0.001 0.000 0.745 331 A CB -0.187 18.814 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.861 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 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.477 64.557 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.671 120.854 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.273 4.350 -0.005 0.000 0.193 334 E C 1.903 178.455 176.600 -0.079 0.000 1.074 334 E CA 0.069 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.789 120.500 -0.075 0.000 2.204 335 R HA -0.297 4.040 4.340 -0.005 0.000 0.253 335 R C 1.549 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.908 57.965 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.607 119.637 120.400 -0.260 0.000 2.360 336 K HA -0.126 4.191 4.320 -0.005 0.000 0.201 336 K C 0.186 176.561 176.600 -0.376 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 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.776 121.096 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.898 4.550 -0.005 0.000 0.260 337 Y C 1.503 177.484 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.795 58.100 0.091 0.000 1.189 337 Y CB 0.412 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 0.029 115.823 115.700 0.157 0.000 2.359 338 S HA -0.192 4.275 4.470 -0.005 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.916 60.186 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 -0.039 119.954 119.914 0.132 0.000 2.250 339 V HA -0.259 3.858 4.120 -0.005 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.232 64.600 62.300 0.112 0.000 1.030 339 V CB -0.728 31.166 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.077 121.415 121.300 0.065 0.000 2.381 340 W HA -0.090 4.567 4.660 -0.004 0.000 0.301 340 W C 2.248 178.784 176.519 0.029 0.000 1.205 340 W CA 1.543 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 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.217 120.933 120.570 0.243 0.000 2.315 341 I HA -0.161 4.006 4.170 -0.005 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.443 62.826 61.300 0.139 0.000 1.404 341 I CB -1.175 36.956 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.463 109.250 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.219 342 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.842 45.950 45.100 0.013 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.778 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.215 343 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.215 343 G C 2.016 176.655 174.900 -0.434 0.000 1.156 343 G CA 1.322 46.216 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.047 115.415 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.410 4.470 -0.005 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.007 58.928 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.653 63.200 -0.504 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.821 121.300 120.570 -0.153 0.000 2.090 345 I HA -0.158 4.009 4.170 -0.005 0.000 0.236 345 I C 2.319 178.400 176.117 -0.060 0.000 1.064 345 I CA 1.103 62.364 61.300 -0.066 0.000 1.324 345 I CB -0.398 37.564 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.107 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.220 4.117 4.340 -0.005 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.370 57.031 54.840 -0.299 0.000 0.753 346 L CB -0.695 41.083 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.471 120.976 122.820 -0.622 0.000 2.067 347 A HA -0.067 4.250 4.320 -0.005 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.229 52.940 52.037 -0.543 0.000 0.683 347 A CB -0.751 18.093 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.824 114.843 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.678 4.470 -0.005 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.084 124.320 121.223 0.022 0.000 2.514 349 L HA 0.108 4.445 4.340 -0.005 0.000 0.280 349 L C 1.344 178.276 176.870 0.102 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.345 42.426 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.593 117.340 115.700 0.077 0.000 2.383 350 S HA -0.158 4.309 4.470 -0.005 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.886 60.128 58.200 0.070 0.000 1.002 350 S CB -0.278 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.760 113.832 114.554 0.063 0.000 3.107 351 T HA 0.258 4.605 4.350 -0.005 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.139 61.981 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.818 121.688 119.950 -0.133 0.000 2.615 352 F HA 0.221 4.745 4.527 -0.005 0.000 0.297 352 F C 2.404 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.113 57.938 58.000 -0.292 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 0.700 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.113 4.340 -0.005 0.000 0.206 353 Q C 1.775 177.780 176.000 0.010 0.000 0.987 353 Q CA 1.876 57.775 55.803 0.160 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 -0.990 118.743 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.269 4.340 -0.005 0.000 0.212 354 Q C 1.073 176.939 176.000 -0.224 0.000 0.970 354 Q CA 0.594 56.328 55.803 -0.115 0.000 0.941 354 Q CB -0.173 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.314 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.674 4.480 -0.005 0.000 0.247 355 M C -0.439 175.571 176.300 -0.484 0.000 1.104 355 M CA -0.166 54.795 55.300 -0.566 0.000 1.030 355 M CB 0.179 32.285 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.958 122.967 121.300 -0.486 0.000 2.443 356 W HA 0.010 4.667 4.660 -0.005 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.542 56.711 57.345 -0.154 0.000 1.305 356 W CB 0.076 29.483 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.678 125.524 120.570 0.459 0.000 2.436 357 I HA 0.010 4.177 4.170 -0.005 0.000 0.289 357 I C 1.034 177.399 176.117 0.413 0.000 1.083 357 I CA -0.281 61.242 61.300 0.372 0.000 1.372 357 I CB -0.736 37.504 38.000 0.399 0.000 1.408 357 I HN 0.326 nan 8.210 nan 0.000 0.516 358 T N 3.243 117.916 114.554 0.199 0.000 2.918 358 T HA 0.310 4.657 4.350 -0.005 0.000 0.283 358 T C 1.193 175.804 174.700 -0.149 0.000 1.001 358 T CA -0.833 61.326 62.100 0.099 0.000 1.041 358 T CB 1.366 70.259 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.565 120.822 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.107 4.320 -0.005 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.293 57.355 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.893 119.800 -0.102 0.000 1.967 360 Q HA -0.178 4.159 4.340 -0.005 0.000 0.202 360 Q C 1.948 177.906 176.000 -0.070 0.000 0.985 360 Q CA 1.975 57.737 55.803 -0.067 0.000 0.839 360 Q CB -0.207 28.509 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.372 119.800 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.113 4.350 -0.005 0.000 0.200 361 E C 1.768 178.352 176.600 -0.027 0.000 1.012 361 E CA 1.853 58.242 56.400 -0.017 0.000 0.812 361 E CB -0.435 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 1.680 121.826 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.339 4.550 -0.005 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.183 0.000 1.131 362 Y CA 1.861 59.795 58.100 -0.277 0.000 1.121 362 Y CB -0.339 37.719 38.460 -0.670 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.067 120.305 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.454 4.640 -0.005 0.000 0.207 363 D C 1.740 177.902 176.300 -0.230 0.000 0.983 363 D CA 1.686 55.521 54.000 -0.276 0.000 0.878 363 D CB -0.085 40.636 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.516 119.579 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.494 4.350 -0.005 0.000 0.192 364 E C 1.623 178.151 176.600 -0.119 0.000 0.973 364 E CA 0.374 56.700 56.400 -0.123 0.000 0.851 364 E CB 0.397 30.050 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.559 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.487 4.804 4.320 -0.005 0.000 0.228 365 A C 0.950 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.295 19.287 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.360 108.309 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.628 366 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.628 366 G C -1.605 173.333 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.575 64.924 63.100 0.416 0.000 0.783 367 P CB 0.047 31.929 31.700 0.303 0.000 0.771 368 S N -0.645 115.163 115.700 0.180 0.000 2.374 368 S HA -0.217 4.250 4.470 -0.005 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.123 59.426 58.200 0.172 0.000 1.024 368 S CB -1.038 62.225 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.940 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.011 4.170 -0.005 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.610 62.990 61.300 0.133 0.000 1.314 369 I CB -0.595 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.488 119.532 119.914 0.176 0.000 2.951 370 V HA -0.192 3.925 4.120 -0.005 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.653 64.028 62.300 0.126 0.000 1.109 370 V CB -0.886 31.036 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.493 120.597 119.070 0.055 0.000 2.457 371 H HA -0.014 4.539 4.556 -0.005 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.542 57.611 56.048 0.035 0.000 1.309 371 H CB -0.165 29.627 29.762 0.049 0.000 1.382 371 H HN 0.583 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535