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 1o1e_1_Y 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 4.125 4.350 0.018 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.463 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.153 118.210 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.663 4.640 0.018 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.065 0.000 0.821 3 D CB -0.487 40.226 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.228 4.133 4.350 0.018 0.000 0.194 4 E C 1.352 177.999 176.600 0.079 0.000 0.994 4 E CA 2.191 58.631 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.973 112.614 114.554 0.056 0.000 2.851 5 T HA -0.034 4.326 4.350 0.018 0.000 0.262 5 T C 1.971 176.767 174.700 0.158 0.000 1.043 5 T CA 1.444 63.581 62.100 0.063 0.000 1.140 5 T CB -0.628 68.242 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.223 116.861 114.554 0.139 0.000 3.035 6 T HA 0.385 4.745 4.350 0.018 0.000 0.268 6 T C 1.033 175.916 174.700 0.304 0.000 1.109 6 T CA 0.507 62.735 62.100 0.213 0.000 1.119 6 T CB -0.461 68.355 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.748 124.690 122.820 0.202 0.000 2.409 7 A HA 0.578 4.909 4.320 0.018 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.393 51.745 52.037 0.168 0.000 0.790 7 A CB 0.033 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.374 123.656 121.223 0.099 0.000 2.344 8 L HA 0.634 4.985 4.340 0.018 0.000 0.272 8 L C -0.658 176.217 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.703 43.707 42.059 -0.092 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.274 121.179 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.370 4.120 0.018 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.077 0.000 0.856 9 V CB 1.909 33.407 31.823 -0.542 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.421 123.774 119.300 0.088 0.000 2.316 10 C HA 0.653 5.123 4.460 0.018 0.000 0.324 10 C C -0.523 174.556 174.990 0.148 0.000 1.226 10 C CA -0.458 58.645 59.018 0.142 0.000 1.450 10 C CB 0.264 28.040 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.807 125.338 120.400 0.218 0.000 2.412 11 D HA 0.269 4.920 4.640 0.018 0.000 0.224 11 D C -0.293 176.058 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.166 0.000 0.850 11 D CB 0.539 41.492 40.800 0.255 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.180 4.740 0.018 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.051 108.822 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.235 3.960 0.018 0.000 0.307 13 G HA3 0.265 4.235 3.960 0.018 0.000 0.307 13 G C 0.485 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.822 114.873 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.489 4.470 0.018 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.428 59.626 58.200 -0.003 0.000 0.965 14 S CB 0.056 63.238 63.200 -0.031 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.071 108.898 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.334 3.960 0.018 0.000 0.201 15 G HA3 0.363 4.334 3.960 0.018 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.018 45.172 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.206 122.405 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.990 4.340 0.018 0.000 0.269 16 L C -0.355 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.605 54.840 -0.113 0.000 0.819 16 L CB 1.816 43.845 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.167 121.820 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.633 4.120 0.018 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.798 33.047 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.943 123.243 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.209 4.320 0.018 0.000 0.259 18 K C -0.481 176.036 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.096 123.767 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.291 4.320 0.018 0.000 0.290 19 A C -0.581 176.942 177.584 -0.102 0.000 1.126 19 A CA -0.204 51.846 52.037 0.021 0.000 0.695 19 A CB 1.685 20.698 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.320 107.495 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.474 3.960 0.018 0.000 0.283 20 G HA3 0.504 4.474 3.960 0.018 0.000 0.283 20 G C -1.666 173.144 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.371 121.522 119.950 0.334 0.000 2.443 21 F HA 0.699 5.243 4.527 0.028 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.045 58.080 58.000 0.208 0.000 1.013 21 F CB 2.063 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.986 124.930 122.820 0.207 0.000 2.520 22 A HA 0.462 4.792 4.320 0.018 0.000 0.245 22 A C 1.122 178.789 177.584 0.139 0.000 1.072 22 A CA 0.936 53.006 52.037 0.055 0.000 0.761 22 A CB -0.677 18.352 19.000 0.049 0.000 1.004 22 A HN 1.434 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.064 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.801 3.960 0.018 0.000 0.202 23 G HA3 -0.170 3.801 3.960 0.018 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.764 nan 8.290 nan 0.000 0.521 24 D N 1.416 121.968 120.400 0.254 0.000 2.364 24 D HA 0.250 4.901 4.640 0.018 0.000 0.236 24 D C 0.596 177.077 176.300 0.302 0.000 1.221 24 D CA 0.160 54.324 54.000 0.273 0.000 0.891 24 D CB 0.643 41.649 40.800 0.345 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.793 119.735 120.400 0.214 0.000 2.333 25 D HA 0.176 4.826 4.640 0.018 0.000 0.208 25 D C 0.179 176.618 176.300 0.232 0.000 0.984 25 D CA 0.489 54.607 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.926 122.820 0.122 0.000 2.606 26 A HA 0.504 4.834 4.320 0.018 0.000 0.293 26 A C -2.714 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.187 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.173 177.048 177.300 -0.709 0.000 1.193 27 P CA 0.105 62.271 63.100 -1.557 0.000 0.763 27 P CB 0.892 31.634 31.700 -1.596 0.000 0.810 28 R N 3.303 123.534 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.462 4.340 0.018 0.000 0.223 28 R C 0.395 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.094 57.091 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.445 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.966 4.320 0.018 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.727 122.707 119.914 0.110 0.000 2.623 30 V HA 0.817 4.947 4.120 0.018 0.000 0.304 30 V C -0.967 175.295 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.866 32.675 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.584 123.517 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.370 4.527 0.030 0.000 0.309 31 F C -3.137 172.645 175.800 -0.031 0.000 1.132 31 F CA -2.416 55.574 58.000 -0.017 0.000 0.957 31 F CB 1.338 40.341 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.111 63.100 -0.009 0.000 0.776 32 P CB 1.409 33.099 31.700 -0.018 0.000 0.876 33 S N 2.342 117.934 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.742 4.470 0.018 0.000 0.195 33 S C 0.330 174.722 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.358 120.731 120.570 -0.328 0.000 2.957 34 I HA 0.670 4.851 4.170 0.018 0.000 0.310 34 I C -0.479 175.505 176.117 -0.222 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.407 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.441 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.557 121.360 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.758 4.120 0.018 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.745 33.512 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.127 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.676 3.960 0.018 0.000 0.326 36 G HA3 0.705 4.676 3.960 0.018 0.000 0.326 36 G C -0.829 174.109 174.900 0.063 0.000 1.127 36 G CA -0.681 44.427 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.274 122.796 120.500 0.037 0.000 2.435 37 R HA 0.437 4.787 4.340 0.018 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.887 32.188 30.300 0.002 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.019 nan 4.420 nan 0.000 0.262 38 P C -0.237 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.127 63.258 63.100 0.051 0.000 0.763 38 P CB 0.773 32.535 31.700 0.105 0.000 0.790 39 R N 2.028 122.485 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.282 4.340 0.018 0.000 0.224 39 R C 0.242 176.232 176.300 -0.515 0.000 1.101 39 R CA 1.053 56.994 56.100 -0.265 0.000 0.995 39 R CB -0.368 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.141 117.939 119.070 0.017 0.000 2.928 40 H HA 0.237 4.804 4.556 0.018 0.000 0.371 40 H C -0.648 174.691 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.191 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.110 120.996 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.938 4.340 0.018 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.759 55.803 0.086 0.000 0.915 41 Q CB 1.703 30.475 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.269 108.570 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.371 3.960 0.018 0.000 0.293 42 G HA3 0.401 4.371 3.960 0.018 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 -2.792 117.150 119.914 0.047 0.000 3.130 43 V HA 0.901 5.032 4.120 0.018 0.000 0.310 43 V C 0.015 176.138 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.474 121.110 119.600 0.061 0.000 2.291 44 M HA 0.459 4.949 4.480 0.018 0.000 0.324 44 M C -0.039 176.283 176.300 0.035 0.000 1.148 44 M CA -0.655 54.673 55.300 0.047 0.000 1.104 44 M CB 1.333 33.969 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.514 122.443 119.914 0.025 0.000 2.434 45 V HA 0.257 4.387 4.120 0.018 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.687 63.999 62.300 0.020 0.000 1.089 45 V CB -0.350 31.482 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.472 113.283 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.735 3.960 0.018 0.000 0.235 46 G HA3 -0.236 3.735 3.960 0.018 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 0.998 120.614 119.600 0.027 0.000 2.494 47 M HA 0.682 5.173 4.480 0.018 0.000 0.300 47 M C 1.098 177.411 176.300 0.021 0.000 1.189 47 M CA 0.493 55.810 55.300 0.028 0.000 0.982 47 M CB 1.424 34.051 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.103 108.704 108.800 0.011 0.000 2.522 48 G HA2 0.321 4.291 3.960 0.018 0.000 0.304 48 G HA3 0.321 4.291 3.960 0.018 0.000 0.304 48 G C -0.815 174.087 174.900 0.004 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.208 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.422 4.340 0.018 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.615 55.803 -0.001 0.000 0.923 49 Q CB 0.868 29.606 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.699 123.067 120.400 -0.054 0.000 2.345 50 K HA 0.090 4.420 4.320 0.018 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 0.406 120.723 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.606 4.640 0.018 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.346 54.295 54.000 -0.086 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.015 4.470 0.018 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 1.075 64.213 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.489 120.747 120.300 -0.071 0.000 2.524 53 Y HA 0.725 5.284 4.550 0.016 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.163 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.866 121.746 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.927 4.120 0.018 0.000 0.310 54 V C 0.317 176.244 176.094 -0.278 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.222 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.937 112.671 108.800 -0.111 0.000 2.531 55 G HA2 -0.291 3.679 3.960 0.018 0.000 0.274 55 G HA3 -0.291 3.679 3.960 0.018 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.077 45.100 0.044 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.580 120.979 120.400 -0.001 0.000 2.149 56 D HA 0.111 4.761 4.640 0.018 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.313 55.310 54.000 -0.006 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.161 120.346 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.222 4.350 0.018 0.000 0.195 57 E C 1.982 178.493 176.600 -0.148 0.000 0.990 57 E CA 0.646 57.022 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.602 123.371 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.160 4.320 0.018 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.050 53.020 52.037 -0.112 0.000 0.645 58 A CB -0.162 18.797 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.790 120.536 119.800 -0.090 0.000 2.049 59 Q HA -0.117 4.234 4.340 0.018 0.000 0.198 59 Q C 2.337 178.295 176.000 -0.070 0.000 0.971 59 Q CA 2.435 58.198 55.803 -0.067 0.000 0.833 59 Q CB -0.483 28.232 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.347 115.306 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.357 4.470 0.018 0.000 0.231 60 S C 1.261 175.797 174.600 -0.106 0.000 1.022 60 S CA 1.158 59.313 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.250 121.547 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.563 4.320 0.018 0.000 0.210 61 K C 1.690 178.197 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.919 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.486 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.329 120.111 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.280 4.340 0.018 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.499 57.559 56.100 -0.067 0.000 0.981 62 R CB -0.616 29.659 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.453 111.234 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.795 3.960 0.018 0.000 0.219 63 G HA3 -0.175 3.795 3.960 0.018 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 -2.181 118.388 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.671 4.170 0.018 0.000 0.337 64 I C -0.150 175.985 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.589 121.808 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.994 4.340 0.018 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.032 44.079 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.162 114.383 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.921 4.350 0.018 0.000 0.290 66 T C -0.228 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.459 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 3.235 124.451 121.223 -0.012 0.000 2.349 67 L HA 0.482 4.832 4.340 0.018 0.000 0.275 67 L C 0.437 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.326 54.492 54.840 -0.035 0.000 0.820 67 L CB 0.849 42.889 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.963 123.323 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.711 4.320 0.018 0.000 0.252 68 K C -1.612 174.934 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.254 34.741 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.226 122.471 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.731 4.550 0.012 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.923 39.312 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.229 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.434 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.202 120.690 120.570 -0.136 0.000 2.405 71 I HA 0.165 4.346 4.170 0.018 0.000 0.280 71 I C 0.256 176.307 176.117 -0.109 0.000 1.027 71 I CA -0.568 60.650 61.300 -0.138 0.000 1.161 71 I CB 1.245 39.168 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.027 126.152 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.545 4.350 0.018 0.000 0.281 72 E C -0.400 176.133 176.600 -0.112 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.231 121.271 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.345 4.556 0.013 0.000 0.298 73 H C 1.079 176.409 175.328 0.003 0.000 1.224 73 H CA 1.100 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.043 0.000 1.372 73 H HN 0.999 nan 8.280 nan 0.000 0.408 74 G N -1.159 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.657 3.960 0.018 0.000 0.251 74 G HA3 -0.313 3.657 3.960 0.018 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.629 122.218 120.570 0.032 0.000 2.385 75 I HA 0.440 4.621 4.170 0.018 0.000 0.294 75 I C 0.981 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.703 61.300 0.005 0.000 1.265 75 I CB 1.258 39.285 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.639 126.087 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.205 4.170 0.018 0.000 0.289 76 I C 1.313 177.140 176.117 -0.484 0.000 1.083 76 I CA 0.407 61.412 61.300 -0.492 0.000 1.372 76 I CB 0.524 37.941 38.000 -0.973 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.400 4.350 0.018 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.472 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.979 4.740 0.018 0.000 0.267 78 N C -0.596 174.734 175.510 -0.300 0.000 0.998 78 N CA -0.698 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.742 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 1.353 122.647 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.695 4.660 0.002 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.109 57.457 57.345 0.004 0.000 1.306 79 W CB 0.231 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.621 121.116 120.400 0.157 0.000 2.091 80 D HA -0.181 4.470 4.640 0.018 0.000 0.199 80 D C 1.076 177.399 176.300 0.039 0.000 0.980 80 D CA 1.533 55.594 54.000 0.102 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.375 120.400 -0.022 0.000 2.264 81 D HA -0.105 4.545 4.640 0.018 0.000 0.208 81 D C 1.896 178.105 176.300 -0.153 0.000 0.966 81 D CA 0.486 54.440 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.472 119.932 119.600 -0.233 0.000 2.160 82 M HA -0.047 4.443 4.480 0.018 0.000 0.264 82 M C 1.879 177.930 176.300 -0.415 0.000 1.073 82 M CA 1.322 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.147 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.233 119.970 120.200 0.005 0.000 2.160 83 E HA -0.258 4.102 4.350 0.018 0.000 0.195 83 E C 1.853 178.693 176.600 0.400 0.000 0.991 83 E CA 1.353 58.011 56.400 0.431 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 0.199 120.698 120.400 0.166 0.000 2.026 84 K HA -0.120 4.210 4.320 0.018 0.000 0.208 84 K C 2.209 178.904 176.600 0.158 0.000 1.048 84 K CA 1.610 57.982 56.287 0.142 0.000 0.929 84 K CB -0.126 32.389 32.500 0.024 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.306 120.262 120.570 -0.003 0.000 2.286 85 I HA -0.286 3.894 4.170 0.018 0.000 0.248 85 I C 2.084 178.252 176.117 0.086 0.000 1.115 85 I CA 0.953 62.259 61.300 0.010 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.156 121.300 0.017 0.000 2.355 86 W HA -0.204 4.444 4.660 -0.019 0.000 0.309 86 W C 2.681 178.954 176.519 -0.411 0.000 1.206 86 W CA 1.627 58.764 57.345 -0.347 0.000 1.284 86 W CB -1.379 27.867 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.405 117.867 119.070 0.338 0.000 2.319 87 H HA -0.265 4.301 4.556 0.016 0.000 0.297 87 H C 2.304 177.855 175.328 0.372 0.000 1.097 87 H CA 2.697 59.061 56.048 0.527 0.000 1.285 87 H CB -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.446 4.556 0.015 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.343 58.520 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.082 114.653 114.554 0.028 0.000 2.737 89 T HA -0.124 4.237 4.350 0.018 0.000 0.265 89 T C 1.658 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.483 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.349 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.470 120.307 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.620 4.527 0.012 0.000 0.295 90 F C 2.247 177.840 175.800 -0.345 0.000 1.120 90 F CA 0.400 58.163 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.100 120.226 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.514 4.550 0.021 0.000 0.293 91 Y C 1.829 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.262 59.353 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.558 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.272 117.419 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.700 4.740 0.018 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 -0.152 0.000 0.890 92 N CB 0.078 38.368 38.487 -0.330 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.259 121.244 120.200 -0.358 0.000 2.015 93 E HA -0.013 4.348 4.350 0.018 0.000 0.191 93 E C 1.801 178.342 176.600 -0.099 0.000 0.991 93 E CA 0.931 57.174 56.400 -0.262 0.000 0.802 93 E CB -0.084 29.430 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.541 4.340 0.018 0.000 0.223 94 L C 0.560 177.474 176.870 0.074 0.000 1.113 94 L CA -0.001 54.848 54.840 0.015 0.000 0.861 94 L CB -0.013 41.987 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.071 120.447 120.500 0.030 0.000 3.758 95 R HA -0.152 4.199 4.340 0.018 0.000 0.299 95 R C -0.028 176.313 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.296 28.039 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.983 116.937 119.914 0.011 0.000 2.973 96 V HA 0.842 4.972 4.120 0.018 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.506 61.775 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.579 31.823 -0.215 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.302 126.117 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.020 4.320 0.018 0.000 0.298 97 A C -1.082 176.412 177.584 -0.150 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.649 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.040 63.785 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.227 0.000 0.787 99 E N 1.067 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.219 4.350 0.018 0.000 0.201 99 E C 1.071 177.637 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.085 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.134 29.700 0.005 0.000 0.828 99 E HN 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.876 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.424 4.350 0.018 0.000 0.211 100 E C -0.534 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.497 120.464 119.070 -0.172 0.000 2.609 101 H HA 0.408 4.974 4.556 0.017 0.000 0.344 101 H C -2.580 172.599 175.328 -0.248 0.000 1.040 101 H CA -1.717 54.224 56.048 -0.177 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 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.668 177.300 -0.248 0.000 1.216 102 P CA -0.102 62.704 63.100 -0.490 0.000 0.776 102 P CB 0.743 31.780 31.700 -1.106 0.000 0.881 103 T N 3.559 118.054 114.554 -0.098 0.000 2.833 103 T HA 0.414 4.775 4.350 0.018 0.000 0.297 103 T C -0.387 174.490 174.700 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.219 69.041 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.460 126.878 121.223 0.325 0.000 2.264 104 L HA 0.629 4.979 4.340 0.018 0.000 0.289 104 L C -1.042 175.886 176.870 0.097 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.319 42.432 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.541 124.813 121.223 0.082 0.000 2.331 105 L HA 0.688 5.039 4.340 0.018 0.000 0.268 105 L C 0.119 177.013 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.185 44.246 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.444 114.554 0.059 0.000 2.908 106 T HA 0.647 5.007 4.350 0.018 0.000 0.290 106 T C -0.723 174.012 174.700 0.060 0.000 1.034 106 T CA -0.811 61.313 62.100 0.041 0.000 1.010 106 T CB 2.193 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.082 121.301 120.200 0.033 0.000 2.393 107 E HA 0.733 5.094 4.350 0.018 0.000 0.265 107 E C -0.607 175.997 176.600 0.007 0.000 0.941 107 E CA -1.642 54.785 56.400 0.044 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.997 123.822 122.820 0.009 0.000 2.287 108 A HA 0.382 4.713 4.320 0.018 0.000 0.273 108 A C -1.756 175.766 177.584 -0.103 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.864 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.554 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.403 118.795 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.625 4.340 0.018 0.000 0.259 110 L C 0.256 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.407 41.668 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.288 121.013 118.700 0.042 0.000 2.440 111 N HA 0.085 4.835 4.740 0.018 0.000 0.265 111 N C -2.309 173.256 175.510 0.093 0.000 1.239 111 N CA -1.021 52.074 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.416 177.757 177.300 0.068 0.000 1.183 112 P CA 0.100 63.251 63.100 0.084 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.952 123.367 120.400 0.026 0.000 2.144 113 K HA -0.277 4.053 4.320 0.018 0.000 0.209 113 K C 1.802 178.246 176.600 -0.260 0.000 1.047 113 K CA 2.069 58.261 56.287 -0.157 0.000 0.927 113 K CB -0.567 31.742 32.500 -0.318 0.000 0.716 113 K HN 0.495 nan 8.250 nan 0.000 0.454 114 A N 1.555 124.303 122.820 -0.120 0.000 1.969 114 A HA -0.161 4.169 4.320 0.018 0.000 0.218 114 A C 1.720 179.281 177.584 -0.038 0.000 1.169 114 A CA 1.588 53.572 52.037 -0.087 0.000 0.635 114 A CB -0.356 18.620 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 0.079 0.000 2.171 115 N HA -0.090 4.660 4.740 0.018 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.326 54.516 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.296 4.340 0.018 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.307 57.500 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.043 120.185 120.200 0.047 0.000 2.110 117 E HA -0.218 4.143 4.350 0.018 0.000 0.193 117 E C 1.876 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.475 56.400 0.034 0.000 0.804 117 E CB 0.040 29.729 29.700 -0.019 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.599 121.926 120.400 -0.123 0.000 2.031 118 K HA -0.095 4.235 4.320 0.018 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.366 57.466 56.287 -0.312 0.000 0.939 118 K CB -0.195 31.781 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.291 118.350 119.600 0.068 0.000 2.460 119 M HA -0.038 4.453 4.480 0.018 0.000 0.263 119 M C 1.020 177.335 176.300 0.026 0.000 1.071 119 M CA 1.662 57.123 55.300 0.268 0.000 1.096 119 M CB -0.474 32.408 32.600 0.470 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.670 115.215 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.263 4.350 0.018 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.299 63.330 62.100 -0.114 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.974 120.756 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.231 4.340 0.018 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.644 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.047 120.653 120.570 0.059 0.000 2.500 122 I HA -0.237 3.944 4.170 0.018 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.400 61.778 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.052 119.552 119.600 0.006 0.000 2.064 123 M HA -0.154 4.336 4.480 0.018 0.000 0.260 123 M C 2.365 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.594 120.478 119.950 -0.109 0.000 2.163 124 F HA -0.091 4.453 4.527 0.028 0.000 0.297 124 F C 2.414 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.126 59.049 58.000 -0.129 0.000 1.290 124 F CB -0.706 38.038 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.034 119.277 120.200 0.186 0.000 2.250 125 E HA -0.067 4.294 4.350 0.018 0.000 0.192 125 E C 1.937 178.581 176.600 0.072 0.000 0.986 125 E CA 1.454 57.951 56.400 0.163 0.000 0.849 125 E CB -0.068 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.465 112.083 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.450 4.350 0.018 0.000 0.249 126 T C 1.283 175.849 174.700 -0.224 0.000 1.039 126 T CA -0.110 61.902 62.100 -0.147 0.000 1.036 126 T CB -0.094 68.603 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.847 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.938 4.527 0.020 0.000 0.295 127 F C 1.085 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.645 57.383 58.000 0.046 0.000 1.361 127 F CB -0.448 38.550 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.842 119.642 118.700 0.166 0.000 2.738 128 N HA -0.180 4.571 4.740 0.018 0.000 0.249 128 N C -0.636 174.924 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.441 37.111 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.046 117.886 119.914 0.031 0.000 2.881 129 V HA 0.422 4.552 4.120 0.018 0.000 0.303 129 V C -0.486 175.648 176.094 0.065 0.000 1.070 129 V CA -0.605 61.651 62.300 -0.073 0.000 1.074 129 V CB 0.858 32.538 31.823 -0.238 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.160 0.000 1.153 130 P CA 2.125 65.247 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.399 121.471 122.820 0.084 0.000 2.612 131 A HA 0.738 5.069 4.320 0.018 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 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.454 119.321 119.600 0.291 0.000 3.079 132 M HA 0.931 5.422 4.480 0.018 0.000 0.277 132 M C -1.069 175.589 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.387 33.869 32.600 -0.196 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.829 119.627 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.214 4.550 0.026 0.000 0.322 133 Y C -2.363 173.581 175.900 0.074 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.678 40.182 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.702 125.374 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.949 4.120 0.018 0.000 0.285 134 V C 0.030 175.913 176.094 -0.353 0.000 1.014 134 V CA -0.209 61.952 62.300 -0.232 0.000 0.831 134 V CB 0.928 32.669 31.823 -0.138 0.000 1.000 134 V HN 0.902 nan 8.190 nan 0.000 0.433 135 A N 5.770 128.523 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.162 4.320 0.018 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.221 121.763 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.241 4.170 0.018 0.000 0.290 136 I C 1.433 177.526 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.322 39.280 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.201 123.976 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.131 4.340 0.018 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.003 57.794 55.803 -0.020 0.000 0.837 137 Q CB -0.273 28.457 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.441 123.232 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.134 4.320 0.018 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.660 53.676 52.037 -0.034 0.000 0.645 138 A CB -0.833 18.128 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.215 119.684 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.906 4.120 0.018 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.870 64.165 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.682 120.561 121.223 0.034 0.000 2.156 140 L HA -0.081 4.270 4.340 0.018 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.104 55.989 54.840 0.075 0.000 0.770 140 L CB -0.564 41.511 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.200 115.932 115.700 0.054 0.000 2.368 141 S HA -0.162 4.319 4.470 0.018 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.184 59.410 58.200 0.044 0.000 0.999 141 S CB -0.238 62.981 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.541 121.794 121.223 0.049 0.000 2.012 142 L HA -0.107 4.244 4.340 0.018 0.000 0.210 142 L C 2.072 178.976 176.870 0.057 0.000 1.073 142 L CA 1.787 56.654 54.840 0.045 0.000 0.748 142 L CB -0.749 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.026 120.305 120.300 -0.034 0.000 2.242 143 Y HA -0.145 4.413 4.550 0.014 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.279 59.355 58.100 -0.040 0.000 1.181 143 Y CB -0.584 37.845 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.962 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.223 4.320 0.018 0.000 0.219 144 A C 2.119 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.462 53.371 52.037 -0.213 0.000 0.671 144 A CB -1.026 17.940 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.822 113.809 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.904 4.470 0.018 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 -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.390 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.618 3.960 0.018 0.000 0.229 146 G HA3 -0.352 3.618 3.960 0.018 0.000 0.229 146 G C 0.348 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.176 45.179 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.017 4.340 0.018 0.000 0.266 147 R C 1.115 177.448 176.300 0.056 0.000 1.157 147 R CA 0.597 56.701 56.100 0.006 0.000 1.187 147 R CB 0.349 30.645 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.822 110.742 114.554 0.018 0.000 2.975 148 T HA 0.166 4.526 4.350 0.018 0.000 0.261 148 T C 0.021 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.193 61.908 62.100 0.001 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.120 115.624 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.110 4.350 0.018 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.335 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.832 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.200 109.995 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.457 3.960 0.018 0.000 0.294 150 G HA3 0.487 4.457 3.960 0.018 0.000 0.294 150 G C -2.198 172.696 174.900 -0.010 0.000 1.300 150 G CA -0.766 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 0.436 120.996 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.834 4.170 0.018 0.000 0.289 151 I C -0.828 175.281 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.789 39.753 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.402 4.120 0.018 0.000 0.278 152 V C -0.112 175.989 176.094 0.011 0.000 1.037 152 V CA -0.581 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 4.911 126.148 121.223 0.023 0.000 2.255 153 L HA 0.585 4.936 4.340 0.018 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.266 55.125 54.840 0.032 0.000 0.816 153 L CB 0.917 42.999 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.897 123.328 120.400 0.050 0.000 2.308 154 D HA 0.503 5.154 4.640 0.018 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.021 54.053 54.000 0.053 0.000 0.830 154 D CB 1.862 42.699 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.945 117.662 115.700 0.029 0.000 2.750 155 S HA 0.683 5.163 4.470 0.018 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.739 63.935 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.234 3.960 0.018 0.000 0.194 156 G HA3 0.264 4.234 3.960 0.018 0.000 0.194 156 G C 0.247 175.148 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.588 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.006 0.000 2.338 157 D HA 0.161 4.811 4.640 0.018 0.000 0.224 157 D C 2.201 178.496 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.335 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.505 108.298 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.242 3.960 0.018 0.000 0.206 158 G HA3 0.271 4.242 3.960 0.018 0.000 0.206 158 G C 0.084 175.104 174.900 0.201 0.000 1.115 158 G CA 0.385 45.507 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.439 118.538 119.914 0.105 0.000 2.914 159 V HA 0.788 4.918 4.120 0.018 0.000 0.314 159 V C -0.600 175.464 176.094 -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 33.261 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.493 115.948 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.116 4.350 0.018 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.125 0.000 1.010 160 T CB 1.183 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.669 119.718 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.089 4.556 0.034 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.590 119.362 118.700 0.120 0.000 2.448 162 N HA 0.444 5.194 4.740 0.018 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.501 52.570 53.050 0.034 0.000 0.898 162 N CB 2.345 40.832 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.150 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.589 4.120 0.018 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.468 33.224 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.425 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.075 63.124 63.100 -0.086 0.000 0.768 164 P CB 0.679 32.316 31.700 -0.103 0.000 0.856 165 I N 3.895 124.443 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.550 4.170 0.018 0.000 0.291 165 I C -0.812 175.343 176.117 0.063 0.000 1.014 165 I CA -0.871 60.417 61.300 -0.020 0.000 1.093 165 I CB 1.628 39.607 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.547 125.856 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.848 4.550 0.016 0.000 0.331 166 Y C 0.358 176.311 175.900 0.089 0.000 0.962 166 Y CA -0.600 57.534 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.412 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.266 124.209 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.074 4.350 0.018 0.000 0.244 167 E C 1.127 177.714 176.600 -0.020 0.000 1.226 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.600 3.960 0.018 0.000 0.226 168 G HA3 -0.371 3.600 3.960 0.018 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.774 123.090 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.239 4.550 0.020 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.737 57.384 58.100 0.035 0.000 1.190 169 Y CB 0.454 38.951 38.460 0.062 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.035 129.616 122.820 -0.398 0.000 2.511 170 A HA 0.282 4.613 4.320 0.018 0.000 0.242 170 A C -0.533 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.348 51.437 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.906 126.820 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.571 4.340 0.018 0.000 0.280 171 L C -1.020 175.505 176.870 -0.574 0.000 1.111 171 L CA -1.540 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.920 42.774 42.059 -0.341 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.988 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.722 117.335 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.034 4.556 0.021 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.827 56.867 56.048 -0.012 0.000 1.150 173 H CB -0.411 29.351 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 0.275 4.605 4.320 0.018 0.000 0.237 174 A C 0.868 178.367 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.209 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.236 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.334 122.815 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.246 4.170 0.018 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.556 38.512 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.006 126.621 119.600 0.024 0.000 2.464 176 M HA 0.474 4.965 4.480 0.018 0.000 0.308 176 M C -0.589 175.720 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.247 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 2.376 122.830 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.081 4.340 0.018 0.000 0.301 177 R C -2.105 174.052 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.668 31.807 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.254 125.312 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.736 4.340 0.018 0.000 0.273 178 L C -1.195 175.529 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.711 42.059 -0.157 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.843 126.079 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.944 4.640 0.018 0.000 0.231 179 D C -0.688 175.510 176.300 -0.171 0.000 1.105 179 D CA 0.481 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.400 40.061 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.676 119.476 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.216 4.340 0.018 0.000 0.267 180 L C -0.942 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.073 0.000 0.866 180 L CB 1.573 43.573 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.159 4.320 0.018 0.000 0.282 181 A C 0.978 178.577 177.584 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 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.797 3.960 0.018 0.000 0.220 182 G HA3 -0.174 3.797 3.960 0.018 0.000 0.220 182 G C 1.437 176.361 174.900 0.039 0.000 1.121 182 G CA 1.364 46.499 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.288 4.340 0.018 0.000 0.231 183 R C 2.199 178.496 176.300 -0.004 0.000 1.136 183 R CA 1.838 57.927 56.100 -0.018 0.000 0.948 183 R CB -0.335 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.448 120.850 120.400 0.003 0.000 2.123 184 D HA -0.187 4.464 4.640 0.018 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.070 55.079 54.000 0.016 0.000 0.833 184 D CB -0.092 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.321 121.580 121.223 0.060 0.000 2.141 185 L HA -0.086 4.265 4.340 0.018 0.000 0.209 185 L C 2.267 179.205 176.870 0.113 0.000 1.094 185 L CA 1.541 56.445 54.840 0.106 0.000 0.763 185 L CB -0.772 41.361 42.059 0.124 0.000 0.908 185 L HN 0.054 nan 8.230 nan 0.000 0.437 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.098 4.263 4.350 0.018 0.000 0.265 186 T C 1.295 175.986 174.700 -0.014 0.000 1.062 186 T CA 1.183 63.289 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.024 120.388 120.400 0.020 0.000 2.234 187 D HA 0.019 4.669 4.640 0.018 0.000 0.205 187 D C 1.439 177.769 176.300 0.049 0.000 0.962 187 D CA 0.431 54.439 54.000 0.013 0.000 0.855 187 D CB -0.171 40.641 40.800 0.019 0.000 0.951 187 D HN 0.410 nan 8.370 nan 0.000 0.500 188 Y N 1.001 121.284 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.528 4.550 0.017 0.000 0.293 188 Y C 1.910 177.792 175.900 -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 -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.251 121.385 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.167 4.340 0.018 0.000 0.208 189 L C 2.322 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.223 56.914 54.840 -0.249 0.000 0.747 189 L CB -1.075 40.898 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.330 119.798 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.191 4.480 0.018 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.777 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.237 4.320 0.018 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.517 56.287 -0.082 0.000 0.932 191 K CB -1.612 30.843 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.325 119.056 120.570 -0.315 0.000 2.850 192 I HA -0.055 4.126 4.170 0.018 0.000 0.266 192 I C 1.658 177.713 176.117 -0.103 0.000 1.257 192 I CA 0.821 61.960 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.513 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.454 122.672 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.376 4.340 0.018 0.000 0.211 193 L C 2.640 179.765 176.870 0.426 0.000 1.075 193 L CA 2.029 57.001 54.840 0.221 0.000 0.830 193 L CB -0.520 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.654 111.098 114.554 0.330 0.000 2.904 194 T HA -0.186 4.175 4.350 0.018 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.270 63.510 62.100 0.233 0.000 1.137 194 T CB -0.379 68.596 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.629 120.838 120.200 0.015 0.000 2.204 195 E HA -0.107 4.254 4.350 0.018 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.252 56.624 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.231 120.685 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.309 4.340 0.018 0.000 0.199 196 R C 0.210 176.278 176.300 -0.387 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.243 30.030 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.444 109.039 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.743 3.960 0.018 0.000 0.234 197 G HA3 -0.228 3.743 3.960 0.018 0.000 0.234 197 G C -0.963 173.611 174.900 -0.543 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.379 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.398 4.550 0.018 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.346 0.000 1.197 198 Y CA -1.309 56.637 58.100 -0.258 0.000 1.079 198 Y CB 1.958 40.207 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.246 115.700 -0.399 0.000 2.720 199 S HA 0.588 5.069 4.470 0.018 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.034 63.061 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.421 124.382 119.950 0.019 0.000 2.307 200 F HA 0.303 4.842 4.527 0.019 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 0.653 39.641 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.429 119.914 0.063 0.000 2.484 201 V HA 0.090 4.221 4.120 0.018 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.685 63.008 62.300 0.037 0.000 1.081 201 V CB -0.909 30.910 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.263 112.316 114.554 0.041 0.000 2.788 202 T HA 0.158 4.519 4.350 0.018 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.020 69.904 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.145 114.430 114.554 0.036 0.000 2.962 203 T HA 0.043 4.404 4.350 0.018 0.000 0.270 203 T C 1.938 176.661 174.700 0.038 0.000 1.088 203 T CA 1.034 63.154 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 0.456 123.301 122.820 0.040 0.000 2.206 204 A HA 0.089 4.420 4.320 0.018 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.643 52.708 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 -0.136 120.123 120.200 0.099 0.000 2.110 205 E HA -0.054 4.307 4.350 0.018 0.000 0.193 205 E C 2.034 178.729 176.600 0.160 0.000 0.950 205 E CA 0.891 57.403 56.400 0.188 0.000 0.840 205 E CB -0.557 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 2.217 122.781 120.500 0.106 0.000 2.136 206 R HA -0.232 4.118 4.340 0.018 0.000 0.242 206 R C 2.072 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.549 56.100 0.023 0.000 0.937 206 R CB -0.652 29.667 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.466 119.727 120.200 -0.011 0.000 2.085 207 E HA -0.179 4.181 4.350 0.018 0.000 0.194 207 E C 1.977 178.551 176.600 -0.043 0.000 0.994 207 E CA 1.577 57.966 56.400 -0.018 0.000 0.801 207 E CB -0.234 29.470 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.096 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.047 4.170 0.018 0.000 0.268 208 I C 2.001 177.988 176.117 -0.216 0.000 1.267 208 I CA 0.193 61.451 61.300 -0.071 0.000 1.472 208 I CB 0.198 38.209 38.000 0.020 0.000 1.089 208 I HN 0.099 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.863 4.120 0.018 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.021 64.073 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.362 120.039 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.182 4.340 0.018 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.837 57.884 56.100 -0.088 0.000 0.970 210 R CB -0.464 29.806 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.144 120.488 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.575 4.640 0.018 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.524 54.492 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.988 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.740 121.123 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.966 4.170 0.018 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.747 61.825 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.470 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.197 121.554 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.045 4.320 0.018 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.181 58.504 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.158 120.409 120.200 0.086 0.000 2.031 214 E HA -0.183 4.178 4.350 0.018 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.519 57.967 56.400 0.080 0.000 0.800 214 E CB 0.020 29.736 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.824 120.400 0.112 0.000 2.025 215 K HA -0.049 4.282 4.320 0.018 0.000 0.207 215 K C 2.143 178.859 176.600 0.194 0.000 1.049 215 K CA 0.971 57.347 56.287 0.150 0.000 0.933 215 K CB 0.027 32.636 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.254 121.576 121.223 0.164 0.000 2.513 216 L HA 0.103 4.454 4.340 0.018 0.000 0.222 216 L C 0.845 177.833 176.870 0.197 0.000 1.096 216 L CA -0.423 54.501 54.840 0.140 0.000 0.857 216 L CB 0.271 42.364 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.608 120.076 119.300 0.279 0.000 2.644 217 C HA 0.269 4.740 4.460 0.018 0.000 0.417 217 C C -0.008 175.384 174.990 0.671 0.000 1.304 217 C CA -0.134 59.107 59.018 0.372 0.000 2.035 217 C CB -0.393 27.508 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 5.146 4.550 0.018 0.000 0.347 218 Y C -0.063 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.125 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 2.720 122.770 119.914 0.227 0.000 2.349 219 V HA 0.669 4.800 4.120 0.018 0.000 0.284 219 V C -0.088 175.829 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.326 62.300 0.143 0.000 0.826 219 V CB 0.867 32.815 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.050 128.384 122.820 -0.810 0.000 2.354 220 A HA 0.805 5.135 4.320 0.018 0.000 0.269 220 A C -0.140 176.743 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.072 52.037 -0.896 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.099 120.759 121.223 -0.607 0.000 2.292 221 L HA 0.649 4.999 4.340 0.018 0.000 0.284 221 L C -0.030 176.621 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.599 42.489 42.059 -0.282 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.784 122.009 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.393 4.640 0.018 0.000 0.239 222 D C 0.139 176.351 176.300 -0.147 0.000 1.136 222 D CA 0.557 54.455 54.000 -0.170 0.000 0.898 222 D CB -0.646 40.075 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.695 120.541 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.571 4.527 0.016 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.365 59.260 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.367 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.156 4.350 0.018 0.000 0.195 224 E C 0.818 177.452 176.600 0.057 0.000 1.002 224 E CA 1.254 57.703 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 4.739 4.740 0.018 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.909 39.389 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.570 4.350 0.018 0.000 0.208 226 E C 1.687 178.366 176.600 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 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 4.542 4.480 0.018 0.000 0.262 227 M C 2.252 178.661 176.300 0.181 0.000 1.067 227 M CA 1.676 57.178 55.300 0.335 0.000 1.124 227 M CB -1.252 31.505 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.374 122.820 0.114 0.000 1.917 228 A HA -0.188 4.142 4.320 0.018 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.632 54.712 52.037 0.072 0.000 0.633 228 A CB -1.330 17.698 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.418 115.016 114.554 0.073 0.000 2.746 229 T HA -0.029 4.331 4.350 0.018 0.000 0.267 229 T C 2.153 176.910 174.700 0.096 0.000 1.039 229 T CA 1.597 63.738 62.100 0.069 0.000 1.142 229 T CB -0.606 68.295 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 0.070 4.401 4.320 0.018 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.013 54.139 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.641 122.223 122.820 0.073 0.000 1.877 231 A HA -0.056 4.275 4.320 0.018 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 -0.906 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.134 115.588 115.700 0.037 0.000 2.442 232 S HA -0.004 4.477 4.470 0.018 0.000 0.236 232 S C 0.730 175.347 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.930 117.652 115.700 0.037 0.000 3.310 233 S HA -0.120 4.361 4.470 0.018 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.912 62.304 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.685 117.408 115.700 0.039 0.000 2.671 234 S HA 0.645 5.125 4.470 0.018 0.000 0.272 234 S C 0.853 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.957 58.200 0.035 0.000 1.004 234 S CB 1.116 64.339 63.200 0.039 0.000 1.077 234 S HN 1.165 nan 8.310 nan 0.000 0.553 235 S N 0.494 116.212 115.700 0.030 0.000 3.456 235 S HA 0.188 4.669 4.470 0.018 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.388 57.828 58.200 0.027 0.000 1.197 235 S CB -1.287 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.120 119.127 121.223 0.039 0.000 2.354 236 L HA 0.393 4.744 4.340 0.018 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.063 54.805 54.840 0.047 0.000 0.828 236 L CB -0.442 41.672 42.059 0.091 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.469 120.200 0.027 0.000 2.459 237 E HA 0.027 4.387 4.350 0.018 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.652 57.063 56.400 0.018 0.000 0.957 237 E CB 0.633 30.349 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.714 121.121 120.400 0.012 0.000 2.656 238 K HA 0.199 4.529 4.320 0.018 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 1.600 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.981 118.716 115.700 0.058 0.000 2.475 239 S HA 0.365 4.845 4.470 0.018 0.000 0.281 239 S C -1.339 173.323 174.600 0.104 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.068 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.978 4.550 0.018 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.904 57.189 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.366 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.569 125.597 120.200 -0.288 0.000 2.167 241 E HA 0.290 4.650 4.350 0.018 0.000 0.284 241 E C -0.932 175.577 176.600 -0.152 0.000 1.016 241 E CA -0.537 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.102 4.452 4.340 0.018 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.608 54.325 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 -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.536 176.774 177.300 0.018 0.000 1.148 243 P CA 1.267 64.395 63.100 0.046 0.000 0.828 243 P CB -0.135 31.596 31.700 0.050 0.000 0.783 244 D N -2.222 118.189 120.400 0.018 0.000 2.560 244 D HA 0.102 4.753 4.640 0.018 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.205 53.798 54.000 0.006 0.000 1.092 244 D CB -0.140 40.664 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.887 107.911 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.740 3.960 0.018 0.000 0.215 245 G HA3 -0.230 3.740 3.960 0.018 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.187 45.283 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.298 121.100 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.250 4.340 0.018 0.000 0.323 246 Q C 0.569 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.061 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 1.294 121.219 119.914 0.018 0.000 2.409 247 V HA 0.188 4.318 4.120 0.018 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.294 62.023 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 4.657 125.239 120.570 0.019 0.000 2.440 248 I HA 0.506 4.686 4.170 0.018 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.287 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.800 39.643 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.160 121.795 114.554 0.135 0.000 2.823 249 T HA 0.664 5.024 4.350 0.018 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 0.551 69.497 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.320 124.940 120.570 0.084 0.000 2.497 250 I HA 0.434 4.615 4.170 0.018 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.861 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.906 112.704 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.950 3.960 0.018 0.000 0.217 251 G HA3 -0.020 3.950 3.960 0.018 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.349 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.319 119.952 118.700 -0.111 0.000 2.176 252 N HA -0.020 4.731 4.740 0.018 0.000 0.187 252 N C 1.961 177.109 175.510 -0.605 0.000 1.043 252 N CA 1.093 53.966 53.050 -0.295 0.000 0.851 252 N CB -0.237 38.148 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 -0.336 4.024 4.350 0.018 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.027 57.245 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.124 4.340 0.018 0.000 0.259 254 R C 2.123 178.480 176.300 0.094 0.000 1.154 254 R CA 2.537 58.602 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.221 117.833 119.950 0.173 0.000 2.724 255 F HA 0.369 4.907 4.527 0.017 0.000 0.306 255 F C 1.477 177.369 175.800 0.153 0.000 1.100 255 F CA -0.582 57.611 58.000 0.321 0.000 1.255 255 F CB -0.203 39.135 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.262 4.340 0.018 0.000 0.223 256 R C 2.165 178.648 176.300 0.305 0.000 1.092 256 R CA 1.211 57.375 56.100 0.106 0.000 0.989 256 R CB -1.069 29.213 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.427 120.841 119.300 0.189 0.000 2.508 257 C HA 0.045 4.516 4.460 0.018 0.000 0.280 257 C C -0.608 174.373 174.990 -0.015 0.000 1.262 257 C CA 0.490 59.642 59.018 0.223 0.000 1.706 257 C CB -0.828 26.958 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.143 64.091 63.100 -0.255 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.361 0.000 0.802 259 E N -0.715 119.324 120.200 -0.269 0.000 2.331 259 E HA -0.143 4.218 4.350 0.018 0.000 0.199 259 E C 1.091 177.263 176.600 -0.713 0.000 1.008 259 E CA 1.117 57.132 56.400 -0.642 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.222 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.836 115.024 114.554 -0.610 0.000 2.788 260 T HA -0.126 4.235 4.350 0.018 0.000 0.268 260 T C 1.776 176.199 174.700 -0.461 0.000 1.044 260 T CA 0.753 62.467 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.687 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.281 4.340 0.018 0.000 0.213 261 L C 1.960 178.466 176.870 -0.608 0.000 1.100 261 L CA 1.282 55.825 54.840 -0.495 0.000 0.765 261 L CB -0.491 41.218 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.054 118.843 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.608 4.527 0.020 0.000 0.290 262 F C 0.836 176.604 175.800 -0.053 0.000 1.115 262 F CA -0.041 57.974 58.000 0.025 0.000 1.445 262 F CB 0.068 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.080 119.787 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.627 4.340 0.018 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.607 30.092 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.790 63.811 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.523 114.180 115.700 0.006 0.000 2.440 265 S HA -0.166 4.315 4.470 0.018 0.000 0.238 265 S C 1.566 176.261 174.600 0.158 0.000 1.010 265 S CA 0.929 59.175 58.200 0.078 0.000 0.972 265 S CB -1.573 61.689 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.218 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.729 4.527 0.019 0.000 0.300 266 F C 1.642 177.300 175.800 -0.237 0.000 1.083 266 F CA -0.240 57.639 58.000 -0.201 0.000 1.395 266 F CB -0.489 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.204 116.348 120.570 -0.030 0.000 3.658 267 I HA 0.545 4.726 4.170 0.018 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.093 61.363 61.300 -0.051 0.000 1.078 267 I CB 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.832 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.701 3.960 0.018 0.000 0.263 268 G HA3 -0.269 3.701 3.960 0.018 0.000 0.263 268 G C 0.101 174.995 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.105 119.481 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.793 4.480 0.018 0.000 0.355 269 M C 0.872 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.510 54.770 55.300 -0.034 0.000 1.069 269 M CB 1.180 33.745 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.024 0.000 2.474 270 E HA 0.034 4.394 4.350 0.018 0.000 0.194 270 E C 0.660 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -0.039 0.000 2.580 271 S HA 0.365 4.846 4.470 0.018 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.288 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.337 64.496 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 4.995 4.320 0.018 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.165 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.583 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.345 nan 8.150 nan 0.000 0.499 273 G N -1.363 107.370 108.800 -0.111 0.000 2.471 273 G HA2 0.469 4.439 3.960 0.018 0.000 0.332 273 G HA3 0.469 4.439 3.960 0.018 0.000 0.332 273 G C 0.659 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.260 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.796 4.170 0.018 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.548 63.827 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.568 118.624 119.070 0.202 0.000 2.395 275 H HA -0.015 4.552 4.556 0.018 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.501 57.675 56.048 0.210 0.000 1.356 275 H CB -0.761 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 0.402 120.186 120.200 -0.692 0.000 2.107 276 E HA -0.072 4.289 4.350 0.018 0.000 0.191 276 E C 1.954 178.531 176.600 -0.038 0.000 0.982 276 E CA 1.296 57.524 56.400 -0.287 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.236 114.739 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.266 4.350 0.018 0.000 0.266 277 T C 1.923 176.632 174.700 0.016 0.000 1.048 277 T CA 1.380 63.465 62.100 -0.026 0.000 1.139 277 T CB -0.233 68.600 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.545 114.554 0.044 0.000 2.665 278 T HA -0.164 4.196 4.350 0.018 0.000 0.268 278 T C 1.566 176.294 174.700 0.045 0.000 1.035 278 T CA 1.547 63.680 62.100 0.055 0.000 1.151 278 T CB -0.482 68.453 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.986 122.287 120.300 0.001 0.000 2.163 279 Y HA -0.108 4.453 4.550 0.018 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.526 59.639 58.100 0.023 0.000 1.147 279 Y CB -0.547 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 -0.945 117.815 118.700 0.100 0.000 2.223 280 N HA -0.189 4.562 4.740 0.018 0.000 0.185 280 N C 1.998 177.451 175.510 -0.096 0.000 1.016 280 N CA 1.013 54.064 53.050 0.002 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.639 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.438 4.470 0.018 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.311 120.738 120.570 -0.239 0.000 2.202 282 I HA -0.124 4.057 4.170 0.018 0.000 0.242 282 I C 1.840 177.770 176.117 -0.311 0.000 1.091 282 I CA 1.053 62.151 61.300 -0.335 0.000 1.368 282 I CB -0.187 37.473 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 4.462 4.480 0.018 0.000 0.227 283 M C 1.493 177.723 176.300 -0.117 0.000 1.120 283 M CA 1.091 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.035 nan 8.290 nan 0.000 0.514 284 K N -1.663 118.680 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.517 4.320 0.018 0.000 0.195 284 K C -0.077 176.534 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.475 32.970 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.201 120.487 119.300 -0.024 0.000 2.325 285 C HA 0.189 4.659 4.460 0.018 0.000 0.370 285 C C 0.410 175.396 174.990 -0.006 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.042 28.756 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.119 120.514 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.714 4.640 0.018 0.000 0.238 286 D C 0.858 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.171 122.729 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.973 4.170 0.018 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.248 62.548 61.300 -0.000 0.000 1.363 287 I CB -0.544 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.883 121.282 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.597 4.640 0.018 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.970 288 D CA 1.567 55.573 54.000 0.009 0.000 0.851 288 D CB -0.008 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.912 118.659 120.570 0.002 0.000 3.603 289 I HA 0.084 4.265 4.170 0.018 0.000 0.297 289 I C 1.865 178.021 176.117 0.065 0.000 1.269 289 I CA 0.030 61.363 61.300 0.055 0.000 1.361 289 I CB 0.067 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.533 123.057 120.500 0.040 0.000 2.152 290 R HA -0.096 4.255 4.340 0.018 0.000 0.232 290 R C 2.083 178.484 176.300 0.168 0.000 1.117 290 R CA 1.340 57.462 56.100 0.037 0.000 0.981 290 R CB -0.445 29.896 30.300 0.068 0.000 0.870 290 R HN 0.549 nan 8.270 nan 0.000 0.451 291 K N 0.844 121.349 120.400 0.175 0.000 2.211 291 K HA -0.122 4.208 4.320 0.018 0.000 0.203 291 K C 0.910 177.616 176.600 0.176 0.000 1.050 291 K CA 1.369 57.780 56.287 0.206 0.000 0.945 291 K CB -0.069 32.507 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.369 121.847 120.400 0.130 0.000 2.084 292 D HA -0.074 4.577 4.640 0.018 0.000 0.196 292 D C 2.088 178.435 176.300 0.078 0.000 0.985 292 D CA 0.809 54.872 54.000 0.104 0.000 0.826 292 D CB -0.126 40.750 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.376 121.622 121.223 0.038 0.000 2.043 293 L HA -0.206 4.145 4.340 0.018 0.000 0.212 293 L C 2.324 179.174 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.763 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.741 119.581 120.300 0.037 0.000 2.293 294 Y HA -0.078 4.484 4.550 0.020 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.957 59.081 58.100 0.041 0.000 1.202 294 Y CB -0.529 37.957 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.744 122.190 122.820 0.189 0.000 2.337 295 A HA 0.134 4.464 4.320 0.018 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.137 52.244 52.037 0.117 0.000 0.870 295 A CB -0.381 18.672 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.819 4.740 0.018 0.000 0.265 296 N C -1.474 174.054 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.585 119.312 118.700 0.044 0.000 2.469 297 N HA 0.215 4.966 4.740 0.018 0.000 0.239 297 N C -0.745 174.785 175.510 0.034 0.000 1.053 297 N CA -0.122 52.953 53.050 0.041 0.000 0.937 297 N CB 0.948 39.476 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.945 123.872 119.914 0.022 0.000 2.481 298 V HA 0.354 4.484 4.120 0.018 0.000 0.286 298 V C 0.182 176.288 176.094 0.019 0.000 1.042 298 V CA -0.487 61.824 62.300 0.017 0.000 0.928 298 V CB 1.414 33.244 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.644 124.254 119.600 0.018 0.000 2.336 299 M HA 0.577 5.067 4.480 0.018 0.000 0.342 299 M C -0.198 176.105 176.300 0.005 0.000 1.128 299 M CA 0.288 55.598 55.300 0.017 0.000 1.016 299 M CB 1.835 34.448 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.139 117.842 115.700 0.005 0.000 2.579 300 S HA 1.016 5.496 4.470 0.018 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.876 65.085 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.597 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.377 3.960 0.018 0.000 0.686 301 G HA3 0.406 4.377 3.960 0.018 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.309 108.430 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.908 3.960 0.018 0.000 0.219 302 G HA3 -0.062 3.908 3.960 0.018 0.000 0.219 302 G C 1.739 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.154 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.533 114.981 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.357 4.350 0.018 0.000 0.260 303 T C 2.377 176.923 174.700 -0.257 0.000 1.139 303 T CA 1.550 63.506 62.100 -0.241 0.000 1.085 303 T CB -0.219 68.625 68.868 -0.040 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.812 113.645 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.578 4.350 0.018 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.136 61.920 62.100 -0.073 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.262 119.705 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.708 4.480 0.018 0.000 0.258 305 M C -0.326 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.095 55.266 55.300 -0.215 0.000 1.111 305 M CB -0.719 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.156 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.556 4.550 0.020 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.713 56.400 58.100 0.022 0.000 1.634 306 Y CB -1.358 37.152 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.586 64.581 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.987 31.700 -0.426 0.000 0.806 308 G N 2.304 111.033 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.649 3.960 0.018 0.000 0.248 308 G HA3 -0.322 3.649 3.960 0.018 0.000 0.248 308 G C 0.714 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.254 45.291 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.094 120.504 120.570 0.047 0.000 2.406 309 I HA 0.272 4.452 4.170 0.018 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.307 123.160 122.820 0.055 0.000 1.872 310 A HA -0.186 4.145 4.320 0.018 0.000 0.214 310 A C 1.987 179.575 177.584 0.008 0.000 1.187 310 A CA 1.856 53.917 52.037 0.038 0.000 0.614 310 A CB -0.740 18.268 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.525 119.855 120.400 -0.033 0.000 2.104 311 D HA -0.145 4.505 4.640 0.018 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.876 54.836 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 0.216 120.630 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.305 4.340 0.018 0.000 0.234 312 R C 2.147 178.333 176.300 -0.190 0.000 1.134 312 R CA 0.694 56.634 56.100 -0.266 0.000 0.952 312 R CB -0.420 29.640 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.601 120.194 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.354 4.480 0.018 0.000 0.264 313 M C 2.063 178.395 176.300 0.054 0.000 1.063 313 M CA 1.280 56.633 55.300 0.088 0.000 1.114 313 M CB -0.679 32.028 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.377 120.187 119.800 0.016 0.000 2.030 314 Q HA -0.168 4.182 4.340 0.018 0.000 0.204 314 Q C 1.919 177.913 176.000 -0.009 0.000 0.986 314 Q CA 1.395 57.205 55.803 0.012 0.000 0.843 314 Q CB -0.087 28.645 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.799 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.303 4.320 0.018 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.365 56.605 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.863 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.267 4.350 0.018 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.968 57.303 56.400 -0.107 0.000 0.803 316 E CB 0.055 29.649 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.173 119.454 120.570 0.096 0.000 3.030 317 I HA -0.038 4.142 4.170 0.018 0.000 0.270 317 I C 2.190 178.363 176.117 0.092 0.000 1.211 317 I CA 0.938 62.336 61.300 0.164 0.000 1.479 317 I CB -0.524 37.646 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.926 115.498 114.554 0.030 0.000 2.684 318 T HA -0.110 4.251 4.350 0.018 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.375 63.464 62.100 -0.019 0.000 1.148 318 T CB -0.793 68.057 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.034 122.834 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.811 4.320 0.018 0.000 0.206 319 A C 1.989 179.537 177.584 -0.060 0.000 1.193 319 A CA 0.309 52.317 52.037 -0.048 0.000 0.794 319 A CB -0.701 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.002 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.700 4.340 0.018 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.965 54.840 -0.163 0.000 0.919 320 L CB 0.253 42.089 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.888 123.739 122.820 0.052 0.000 2.340 321 A HA 0.513 4.844 4.320 0.018 0.000 0.268 321 A C -2.323 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.077 50.968 52.037 0.013 0.000 0.803 321 A CB -0.330 18.460 19.000 -0.352 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.884 177.300 -0.075 0.000 1.195 322 P CA 0.173 63.251 63.100 -0.036 0.000 0.762 322 P CB 0.714 32.410 31.700 -0.007 0.000 0.799 323 S N 1.421 117.090 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.335 4.470 0.018 0.000 0.243 323 S C 1.578 176.148 174.600 -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 -0.985 113.542 114.554 -0.045 0.000 3.098 324 T HA 0.151 4.512 4.350 0.018 0.000 0.266 324 T C 0.413 175.086 174.700 -0.046 0.000 1.145 324 T CA 0.372 62.452 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.629 121.174 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.939 4.480 0.018 0.000 0.329 325 M C -0.341 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.907 54.316 55.300 -0.128 0.000 1.053 325 M CB 1.587 33.995 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.174 123.544 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.822 4.320 0.018 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.750 124.328 120.570 0.012 0.000 2.488 327 I HA 0.338 4.519 4.170 0.018 0.000 0.299 327 I C -0.521 175.641 176.117 0.075 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.459 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 6.416 126.875 120.400 0.097 0.000 2.635 328 K HA 0.393 4.723 4.320 0.018 0.000 0.266 328 K C -1.881 174.758 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.870 33.402 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.059 126.661 120.570 0.054 0.000 2.282 329 I HA 0.248 4.429 4.170 0.018 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.090 329 I CA -0.742 60.589 61.300 0.051 0.000 1.231 329 I CB -0.019 38.014 38.000 0.056 0.000 1.434 329 I HN 0.472 nan 8.210 nan 0.000 0.487 330 I N 5.287 125.874 120.570 0.028 0.000 2.371 330 I HA 0.443 4.624 4.170 0.018 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 7.735 130.558 122.820 0.006 0.000 2.702 331 A HA 0.747 5.078 4.320 0.018 0.000 0.305 331 A C -2.550 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.184 18.817 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.230 61.861 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.405 177.676 177.300 -0.048 0.000 1.152 333 P CA 1.478 64.558 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 0.669 120.852 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.287 4.350 0.018 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.067 56.447 56.400 -0.034 0.000 0.867 334 E CB -1.134 28.596 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.074 0.000 2.204 335 R HA -0.298 4.053 4.340 0.018 0.000 0.253 335 R C 1.550 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.911 57.968 56.100 -0.072 0.000 0.994 335 R CB -0.783 29.480 30.300 -0.061 0.000 0.874 335 R HN 0.368 nan 8.270 nan 0.000 0.462 336 K N -0.610 119.635 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.204 4.320 0.018 0.000 0.201 336 K C 0.186 176.561 176.600 -0.376 0.000 1.046 336 K CA 1.184 57.255 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.775 121.094 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.907 4.550 0.010 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.361 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.027 115.821 115.700 0.157 0.000 2.359 338 S HA -0.192 4.289 4.470 0.018 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.917 60.187 58.200 0.116 0.000 1.042 338 S CB -0.438 62.795 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.953 119.914 0.132 0.000 2.250 339 V HA -0.258 3.872 4.120 0.018 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.231 64.599 62.300 0.112 0.000 1.030 339 V CB -0.729 31.165 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.081 121.419 121.300 0.065 0.000 2.381 340 W HA -0.092 4.578 4.660 0.017 0.000 0.301 340 W C 2.249 178.786 176.519 0.029 0.000 1.205 340 W CA 1.551 58.919 57.345 0.037 0.000 1.285 340 W CB -0.125 29.350 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 -0.162 4.019 4.170 0.018 0.000 0.248 341 I C 2.616 178.701 176.117 -0.053 0.000 1.117 341 I CA 1.445 62.828 61.300 0.139 0.000 1.404 341 I CB -1.177 36.953 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.462 109.249 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.792 3.960 0.018 0.000 0.219 342 G HA3 -0.179 3.792 3.960 0.018 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.842 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.104 108.777 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.869 3.960 0.018 0.000 0.215 343 G HA3 -0.102 3.869 3.960 0.018 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 -0.553 0.000 2.368 344 S HA -0.057 4.424 4.470 0.018 0.000 0.225 344 S C 2.366 176.836 174.600 -0.216 0.000 1.030 344 S CA 1.007 58.928 58.200 -0.464 0.000 0.999 344 S CB -0.245 62.653 63.200 -0.502 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.822 121.300 120.570 -0.152 0.000 2.090 345 I HA -0.158 4.022 4.170 0.018 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.107 62.367 61.300 -0.065 0.000 1.324 345 I CB -0.400 37.563 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.110 122.293 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.129 4.340 0.018 0.000 0.212 346 L C 2.381 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.374 57.034 54.840 -0.300 0.000 0.753 346 L CB -0.697 41.081 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.469 120.978 122.820 -0.623 0.000 2.067 347 A HA -0.068 4.263 4.320 0.018 0.000 0.217 347 A C 2.323 179.870 177.584 -0.063 0.000 1.156 347 A CA 1.235 52.945 52.037 -0.545 0.000 0.683 347 A CB -0.754 18.090 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.692 4.470 0.018 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.300 57.927 58.200 0.046 0.000 0.919 348 S CB -0.367 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.319 121.223 0.022 0.000 2.514 349 L HA 0.107 4.458 4.340 0.018 0.000 0.280 349 L C 1.345 178.276 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.345 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 1.593 117.339 115.700 0.077 0.000 2.383 350 S HA -0.158 4.322 4.470 0.018 0.000 0.229 350 S C 1.422 176.064 174.600 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 -0.761 113.831 114.554 0.063 0.000 3.107 351 T HA 0.257 4.618 4.350 0.018 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.138 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.816 121.687 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.755 4.527 0.011 0.000 0.297 352 F C 2.404 178.041 175.800 -0.272 0.000 1.124 352 F CA 0.112 57.937 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.026 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 4.127 4.340 0.018 0.000 0.206 353 Q C 1.778 177.783 176.000 0.009 0.000 0.987 353 Q CA 1.877 57.776 55.803 0.159 0.000 0.858 353 Q CB -0.255 28.583 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.985 118.748 119.800 -0.112 0.000 2.515 354 Q HA -0.069 4.282 4.340 0.018 0.000 0.212 354 Q C 1.077 176.943 176.000 -0.224 0.000 0.970 354 Q CA 0.599 56.332 55.803 -0.116 0.000 0.941 354 Q CB -0.176 28.513 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.315 117.964 119.600 -0.535 0.000 2.382 355 M HA 0.196 4.687 4.480 0.018 0.000 0.247 355 M C -0.436 175.573 176.300 -0.485 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.568 0.000 1.030 355 M CB 0.175 32.280 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.961 122.969 121.300 -0.487 0.000 2.443 356 W HA 0.011 4.682 4.660 0.019 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.541 56.711 57.345 -0.155 0.000 1.305 356 W CB 0.073 29.480 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.680 125.526 120.570 0.460 0.000 2.436 357 I HA 0.009 4.190 4.170 0.018 0.000 0.289 357 I C 1.037 177.402 176.117 0.413 0.000 1.083 357 I CA -0.282 61.242 61.300 0.373 0.000 1.372 357 I CB -0.742 37.498 38.000 0.400 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.247 117.921 114.554 0.200 0.000 2.918 358 T HA 0.309 4.670 4.350 0.018 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.328 62.100 0.100 0.000 1.041 358 T CB 1.360 70.253 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.561 120.818 120.400 -0.239 0.000 2.228 359 K HA -0.209 4.121 4.320 0.018 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.289 57.351 56.287 -0.375 0.000 0.931 359 K CB -0.555 31.862 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.157 120.896 119.800 -0.102 0.000 1.967 360 Q HA -0.178 4.172 4.340 0.018 0.000 0.202 360 Q C 1.947 177.905 176.000 -0.070 0.000 0.985 360 Q CA 1.974 57.736 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 0.493 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 4.127 4.350 0.018 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.855 58.244 56.400 -0.017 0.000 0.812 361 E CB -0.435 29.286 29.700 0.036 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.677 121.823 120.300 -0.257 0.000 2.109 362 Y HA -0.207 4.358 4.550 0.025 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.858 59.792 58.100 -0.278 0.000 1.121 362 Y CB -0.336 37.721 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.065 120.302 120.400 -0.271 0.000 2.271 363 D HA -0.182 4.468 4.640 0.018 0.000 0.207 363 D C 1.736 177.898 176.300 -0.231 0.000 0.983 363 D CA 1.680 55.515 54.000 -0.276 0.000 0.878 363 D CB -0.083 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.518 119.577 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.508 4.350 0.018 0.000 0.192 364 E C 1.620 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.368 56.694 56.400 -0.123 0.000 0.851 364 E CB 0.400 30.054 29.700 -0.078 0.000 0.804 364 E HN 0.135 nan 8.360 nan 0.000 0.477 365 A N 0.561 123.305 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.818 4.320 0.018 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 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.360 108.308 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.830 3.960 0.018 0.000 0.628 366 G HA3 -0.140 3.830 3.960 0.018 0.000 0.628 366 G C -1.608 173.331 174.900 0.065 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 -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.572 64.921 63.100 0.416 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 0.000 0.771 368 S N -0.642 115.166 115.700 0.181 0.000 2.374 368 S HA -0.217 4.264 4.470 0.018 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.122 59.425 58.200 0.172 0.000 1.024 368 S CB -1.037 62.227 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.605 120.570 0.156 0.000 2.113 369 I HA -0.156 4.025 4.170 0.018 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.611 62.990 61.300 0.133 0.000 1.314 369 I CB -0.596 37.494 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 3.939 4.120 0.018 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.652 64.028 62.300 0.126 0.000 1.109 370 V CB -0.887 31.036 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.599 119.070 0.055 0.000 2.457 371 H HA -0.015 4.547 4.556 0.009 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.543 57.612 56.048 0.035 0.000 1.309 371 H CB -0.166 29.625 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.351 4.340 0.018 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535