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 1o1d_1_X DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.116 4.350 0.002 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.070 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.150 118.213 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.654 4.640 0.002 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.101 54.000 -0.065 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.145 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.037 0.000 2.085 4 E HA -0.227 4.124 4.350 0.002 0.000 0.194 4 E C 1.352 178.000 176.600 0.079 0.000 0.994 4 E CA 2.191 58.631 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.046 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.970 112.617 114.554 0.056 0.000 2.851 5 T HA -0.034 4.317 4.350 0.002 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.445 63.582 62.100 0.063 0.000 1.140 5 T CB -0.627 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 2.221 116.859 114.554 0.139 0.000 3.035 6 T HA 0.385 4.736 4.350 0.002 0.000 0.268 6 T C 1.034 175.916 174.700 0.304 0.000 1.109 6 T CA 0.507 62.735 62.100 0.213 0.000 1.119 6 T CB -0.461 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.747 124.688 122.820 0.202 0.000 2.409 7 A HA 0.578 4.900 4.320 0.002 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.393 51.744 52.037 0.168 0.000 0.790 7 A CB 0.034 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.373 123.656 121.223 0.099 0.000 2.344 8 L HA 0.634 4.976 4.340 0.002 0.000 0.272 8 L C -0.660 176.216 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.703 43.707 42.059 -0.092 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.276 121.182 119.914 -0.014 0.000 2.482 9 V HA 0.240 4.361 4.120 0.002 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.549 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.910 33.409 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.420 123.773 119.300 0.089 0.000 2.316 10 C HA 0.653 5.114 4.460 0.002 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 0.143 0.000 1.450 10 C CB 0.264 28.039 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.339 120.400 0.218 0.000 2.412 11 D HA 0.269 4.910 4.640 0.002 0.000 0.224 11 D C -0.292 176.058 176.300 0.084 0.000 1.093 11 D CA 0.097 54.197 54.000 0.165 0.000 0.850 11 D CB 0.540 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.899 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.171 4.740 0.002 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.831 53.050 0.017 0.000 0.952 12 N CB 1.797 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 4.226 3.960 0.002 0.000 0.307 13 G HA3 0.265 4.226 3.960 0.002 0.000 0.307 13 G C 0.484 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.822 114.872 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.480 4.470 0.002 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.429 59.627 58.200 -0.002 0.000 0.965 14 S CB 0.056 63.238 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.070 108.896 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.324 3.960 0.002 0.000 0.201 15 G HA3 0.363 4.324 3.960 0.002 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.208 122.407 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.981 4.340 0.002 0.000 0.269 16 L C -0.356 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.605 54.840 -0.113 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.168 121.820 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.624 4.120 0.002 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.799 33.048 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.945 123.245 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.200 4.320 0.002 0.000 0.259 18 K C -0.480 176.037 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.974 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 1.095 123.766 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.282 4.320 0.002 0.000 0.290 19 A C -0.579 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.323 107.493 108.800 0.026 0.000 2.352 20 G HA2 0.503 4.465 3.960 0.002 0.000 0.283 20 G HA3 0.503 4.465 3.960 0.002 0.000 0.283 20 G C -1.664 173.147 174.900 -0.148 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.371 121.521 119.950 0.334 0.000 2.443 21 F HA 0.699 5.228 4.527 0.002 0.000 0.335 21 F C 1.014 176.930 175.800 0.194 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.064 41.143 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.980 124.925 122.820 0.208 0.000 2.520 22 A HA 0.463 4.785 4.320 0.002 0.000 0.245 22 A C 1.119 178.787 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.673 18.357 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.206 111.062 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.792 3.960 0.002 0.000 0.202 23 G HA3 -0.169 3.792 3.960 0.002 0.000 0.202 23 G C 0.043 175.035 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.413 121.965 120.400 0.254 0.000 2.364 24 D HA 0.251 4.892 4.640 0.002 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.157 54.321 54.000 0.273 0.000 0.891 24 D CB 0.644 41.651 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.794 119.734 120.400 0.214 0.000 2.333 25 D HA 0.175 4.817 4.640 0.002 0.000 0.208 25 D C 0.179 176.618 176.300 0.232 0.000 0.984 25 D CA 0.490 54.608 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.924 122.820 0.122 0.000 2.606 26 A HA 0.504 4.826 4.320 0.002 0.000 0.293 26 A C -2.713 174.417 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.559 20.483 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.557 0.000 0.763 27 P CB 0.893 31.636 31.700 -1.596 0.000 0.810 28 R N 3.292 123.523 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.454 4.340 0.002 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.090 57.087 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.447 122.261 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.957 4.320 0.002 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.966 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.726 122.706 119.914 0.110 0.000 2.623 30 V HA 0.817 4.938 4.120 0.002 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 0.863 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.584 123.517 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.355 4.527 0.003 0.000 0.309 31 F C -3.137 172.644 175.800 -0.030 0.000 1.132 31 F CA -2.419 55.571 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.015 63.109 63.100 -0.009 0.000 0.776 32 P CB 1.410 33.100 31.700 -0.018 0.000 0.876 33 S N 2.335 117.927 115.700 -0.180 0.000 3.548 33 S HA 0.261 4.733 4.470 0.002 0.000 0.195 33 S C 0.331 174.723 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.484 58.200 -0.227 0.000 1.087 33 S CB -1.276 61.822 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.353 120.726 120.570 -0.328 0.000 2.957 34 I HA 0.670 4.842 4.170 0.002 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.277 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.558 121.362 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.748 4.120 0.002 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.745 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 3.129 111.918 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.666 3.960 0.002 0.000 0.326 36 G HA3 0.705 4.666 3.960 0.002 0.000 0.326 36 G C -0.827 174.110 174.900 0.062 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.270 122.792 120.500 0.037 0.000 2.435 37 R HA 0.437 4.779 4.340 0.002 0.000 0.308 37 R C -2.455 173.867 176.300 0.036 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.891 32.192 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.237 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.123 63.254 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.026 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.273 4.340 0.002 0.000 0.224 39 R C 0.242 176.232 176.300 -0.516 0.000 1.101 39 R CA 1.052 56.992 56.100 -0.266 0.000 0.995 39 R CB -0.366 29.741 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.142 117.938 119.070 0.017 0.000 2.928 40 H HA 0.237 4.795 4.556 0.003 0.000 0.371 40 H C -0.647 174.693 175.328 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 0.586 4.928 4.340 0.002 0.000 0.252 41 Q C 0.274 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.759 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.474 28.738 0.057 0.000 1.204 41 Q HN 0.974 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.571 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.362 3.960 0.002 0.000 0.293 42 G HA3 0.401 4.362 3.960 0.002 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 -2.795 117.147 119.914 0.047 0.000 3.130 43 V HA 0.901 5.023 4.120 0.002 0.000 0.310 43 V C 0.013 176.137 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.912 nan 8.190 nan 0.000 0.436 44 M N 1.476 121.112 119.600 0.061 0.000 2.291 44 M HA 0.459 4.941 4.480 0.002 0.000 0.324 44 M C -0.038 176.283 176.300 0.035 0.000 1.148 44 M CA -0.655 54.673 55.300 0.047 0.000 1.104 44 M CB 1.334 33.970 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.513 122.442 119.914 0.025 0.000 2.434 45 V HA 0.256 4.378 4.120 0.002 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 -0.352 31.480 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.471 113.282 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.726 3.960 0.002 0.000 0.235 46 G HA3 -0.236 3.726 3.960 0.002 0.000 0.235 46 G C -0.118 174.794 174.900 0.020 0.000 0.997 46 G CA 0.205 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.005 120.622 119.600 0.027 0.000 2.494 47 M HA 0.681 5.163 4.480 0.002 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.496 55.813 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.095 108.712 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.282 3.960 0.002 0.000 0.304 48 G HA3 0.320 4.282 3.960 0.002 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.609 44.493 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.208 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.413 4.340 0.002 0.000 0.290 49 Q C -0.226 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.616 55.803 -0.001 0.000 0.923 49 Q CB 0.867 29.606 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.701 123.069 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.411 4.320 0.002 0.000 0.255 50 K C 0.434 176.959 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.168 0.000 0.801 50 K CB 1.309 33.585 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.597 4.640 0.002 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.771 113.819 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.006 4.470 0.002 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 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.492 120.749 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.275 4.550 0.002 0.000 0.347 53 Y C -0.548 175.266 175.900 -0.143 0.000 1.005 53 Y CA -0.554 57.491 58.100 -0.092 0.000 1.025 53 Y CB 2.162 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 1.874 121.753 119.914 -0.058 0.000 2.841 54 V HA 0.797 4.918 4.120 0.002 0.000 0.310 54 V C 0.318 176.246 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.914 62.300 -0.222 0.000 0.930 54 V CB 1.319 32.914 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 -0.110 0.000 2.531 55 G HA2 -0.291 3.670 3.960 0.002 0.000 0.274 55 G HA3 -0.291 3.670 3.960 0.002 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.950 46.077 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.751 4.640 0.002 0.000 0.201 56 D C 2.196 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.317 55.314 54.000 -0.005 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.159 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.212 4.350 0.002 0.000 0.195 57 E C 1.983 178.494 176.600 -0.148 0.000 0.990 57 E CA 0.648 57.024 56.400 -0.040 0.000 0.821 57 E CB 0.009 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.371 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.151 4.320 0.002 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 -0.161 18.799 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.787 120.533 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.225 4.340 0.002 0.000 0.198 59 Q C 2.337 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.430 58.193 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.344 115.309 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.348 4.470 0.002 0.000 0.231 60 S C 1.261 175.798 174.600 -0.106 0.000 1.022 60 S CA 1.158 59.312 58.200 -0.076 0.000 0.983 60 S CB -0.204 62.955 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 4.554 4.320 0.002 0.000 0.210 61 K C 1.687 178.195 176.600 -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 32.487 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.333 120.108 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.272 4.340 0.002 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.492 57.552 56.100 -0.067 0.000 0.981 62 R CB -0.611 29.665 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.238 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.786 3.960 0.002 0.000 0.219 63 G HA3 -0.175 3.786 3.960 0.002 0.000 0.219 63 G C 1.472 176.379 174.900 0.011 0.000 1.127 63 G CA 0.927 46.022 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.180 118.390 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.662 4.170 0.002 0.000 0.337 64 I C -0.147 175.987 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.179 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.588 121.807 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.984 4.340 0.002 0.000 0.261 65 L C -0.279 176.582 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.029 44.076 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 4.911 4.350 0.002 0.000 0.290 66 T C -0.229 174.462 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.683 69.540 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.455 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.823 4.340 0.002 0.000 0.275 67 L C 0.437 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.328 54.491 54.840 -0.035 0.000 0.820 67 L CB 0.850 42.890 42.059 -0.031 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.969 123.329 120.400 -0.067 0.000 2.501 68 K HA 0.382 4.703 4.320 0.002 0.000 0.252 68 K C -1.610 174.937 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.255 34.742 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.225 122.470 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.725 4.550 0.002 0.000 0.344 69 Y C -1.667 174.144 175.900 -0.148 0.000 0.982 69 Y CA -1.912 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.927 39.316 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.433 64.427 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.262 0.000 0.775 71 I N 0.200 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.336 4.170 0.002 0.000 0.280 71 I C 0.255 176.307 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.247 39.170 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.026 126.152 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.535 4.350 0.002 0.000 0.281 72 E C -0.399 176.135 176.600 -0.111 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 2.232 121.272 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.338 4.556 0.002 0.000 0.298 73 H C 1.081 176.410 175.328 0.003 0.000 1.224 73 H CA 1.100 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.420 28.317 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.159 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.648 3.960 0.002 0.000 0.251 74 G HA3 -0.313 3.648 3.960 0.002 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.277 45.421 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.625 122.214 120.570 0.032 0.000 2.385 75 I HA 0.441 4.612 4.170 0.002 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.602 59.701 61.300 0.005 0.000 1.265 75 I CB 1.259 39.287 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.633 126.081 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.195 4.170 0.002 0.000 0.289 76 I C 1.313 177.140 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.414 61.300 -0.491 0.000 1.372 76 I CB 0.526 37.943 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.895 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.391 4.350 0.002 0.000 0.250 77 T C 0.601 175.147 174.700 -0.256 0.000 1.052 77 T CA 0.505 62.471 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 4.970 4.740 0.002 0.000 0.267 78 N C -0.595 174.734 175.510 -0.301 0.000 0.998 78 N CA -0.698 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.742 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.354 122.648 121.300 -0.010 0.000 2.584 79 W HA 0.033 4.695 4.660 0.002 0.000 0.264 79 W C 1.977 178.501 176.519 0.008 0.000 1.264 79 W CA 0.110 57.458 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 0.624 121.118 120.400 0.157 0.000 2.091 80 D HA -0.181 4.460 4.640 0.002 0.000 0.199 80 D C 1.076 177.399 176.300 0.038 0.000 0.980 80 D CA 1.535 55.596 54.000 0.101 0.000 0.831 80 D CB -0.208 40.635 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.375 120.400 -0.023 0.000 2.264 81 D HA -0.106 4.536 4.640 0.002 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 -0.180 40.560 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.474 119.934 119.600 -0.234 0.000 2.160 82 M HA -0.048 4.434 4.480 0.002 0.000 0.264 82 M C 1.880 177.930 176.300 -0.416 0.000 1.073 82 M CA 1.324 56.323 55.300 -0.502 0.000 1.142 82 M CB -0.149 32.026 32.600 -0.708 0.000 1.358 82 M HN -0.100 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.970 120.200 0.004 0.000 2.160 83 E HA -0.259 4.092 4.350 0.002 0.000 0.195 83 E C 1.854 178.694 176.600 0.399 0.000 0.991 83 E CA 1.357 58.016 56.400 0.430 0.000 0.810 83 E CB -0.014 29.921 29.700 0.392 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.165 0.000 2.002 84 K HA -0.121 4.201 4.320 0.002 0.000 0.209 84 K C 2.210 178.905 176.600 0.158 0.000 1.048 84 K CA 1.613 57.985 56.287 0.142 0.000 0.930 84 K CB -0.127 32.388 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.306 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.885 4.170 0.002 0.000 0.248 85 I C 2.084 178.252 176.117 0.086 0.000 1.115 85 I CA 0.951 62.257 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 0.844 122.154 121.300 0.017 0.000 2.355 86 W HA -0.204 4.457 4.660 0.002 0.000 0.309 86 W C 2.680 178.953 176.519 -0.411 0.000 1.206 86 W CA 1.626 58.764 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.401 117.872 119.070 0.338 0.000 2.319 87 H HA -0.265 4.292 4.556 0.002 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.698 59.062 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.439 4.556 0.002 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.342 58.518 56.048 0.214 0.000 1.311 88 H CB -0.292 29.547 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.081 114.652 114.554 0.028 0.000 2.737 89 T HA -0.124 4.228 4.350 0.002 0.000 0.265 89 T C 1.657 176.247 174.700 -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 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.469 120.306 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.614 4.527 0.002 0.000 0.295 90 F C 2.246 177.839 175.800 -0.345 0.000 1.120 90 F CA 0.398 58.161 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 -0.099 120.227 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.503 4.550 0.003 0.000 0.293 91 Y C 1.828 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.260 59.351 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.557 38.460 -0.054 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.275 117.416 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.691 4.740 0.002 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.405 53.364 53.050 -0.152 0.000 0.890 92 N CB 0.080 38.369 38.487 -0.330 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.242 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.339 4.350 0.002 0.000 0.191 93 E C 1.799 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.081 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.532 4.340 0.002 0.000 0.223 94 L C 0.556 177.471 176.870 0.074 0.000 1.113 94 L CA -0.001 54.847 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.099 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.070 120.448 120.500 0.030 0.000 3.758 95 R HA -0.152 4.190 4.340 0.002 0.000 0.299 95 R C -0.030 176.310 176.300 0.068 0.000 1.182 95 R CA 0.679 56.816 56.100 0.061 0.000 0.809 95 R CB -2.298 28.037 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.988 116.932 119.914 0.011 0.000 2.973 96 V HA 0.843 4.964 4.120 0.002 0.000 0.314 96 V C 0.655 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.886 33.579 31.823 -0.217 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.293 126.109 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.011 4.320 0.002 0.000 0.298 97 A C -1.084 176.410 177.584 -0.149 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.650 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.038 63.782 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 1.070 121.200 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.209 4.350 0.002 0.000 0.201 99 E C 1.071 177.637 176.600 -0.057 0.000 1.071 99 E CA 0.717 57.086 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.877 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.414 4.350 0.002 0.000 0.211 100 E C -0.535 175.853 176.600 -0.355 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.176 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 1.496 120.462 119.070 -0.172 0.000 2.547 101 H HA 0.408 4.965 4.556 0.002 0.000 0.342 101 H C -2.580 172.599 175.328 -0.249 0.000 1.048 101 H CA -1.718 54.224 56.048 -0.178 0.000 1.204 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.493 101 H HN 0.035 nan 8.280 nan 0.000 0.511 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.105 62.701 63.100 -0.491 0.000 0.776 102 P CB 0.745 31.782 31.700 -1.106 0.000 0.881 103 T N 3.548 118.043 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.765 4.350 0.002 0.000 0.297 103 T C -0.387 174.490 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.219 69.041 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.461 126.879 121.223 0.325 0.000 2.264 104 L HA 0.628 4.970 4.340 0.002 0.000 0.289 104 L C -1.041 175.887 176.870 0.098 0.000 1.044 104 L CA -0.538 54.459 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.544 124.816 121.223 0.082 0.000 2.331 105 L HA 0.688 5.030 4.340 0.002 0.000 0.268 105 L C 0.119 177.013 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.183 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.443 114.554 0.059 0.000 2.908 106 T HA 0.647 4.998 4.350 0.002 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.193 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 1.084 121.303 120.200 0.033 0.000 2.393 107 E HA 0.733 5.085 4.350 0.002 0.000 0.265 107 E C -0.606 175.998 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 1.003 123.828 122.820 0.009 0.000 2.287 108 A HA 0.382 4.703 4.320 0.002 0.000 0.273 108 A C -1.755 175.768 177.584 -0.103 0.000 1.091 108 A CA -1.355 50.657 52.037 -0.043 0.000 0.817 108 A CB -0.149 18.862 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.619 64.555 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.403 118.795 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.616 4.340 0.002 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.406 41.670 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.016 118.700 0.042 0.000 2.440 111 N HA 0.085 4.827 4.740 0.002 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.022 52.073 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.417 177.758 177.300 0.068 0.000 1.183 112 P CA 0.100 63.251 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.951 123.366 120.400 0.026 0.000 2.144 113 K HA -0.277 4.044 4.320 0.002 0.000 0.209 113 K C 1.804 178.247 176.600 -0.261 0.000 1.047 113 K CA 2.069 58.262 56.287 -0.157 0.000 0.927 113 K CB -0.569 31.741 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.560 124.307 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.159 4.320 0.002 0.000 0.218 114 A C 1.721 179.282 177.584 -0.038 0.000 1.169 114 A CA 1.592 53.577 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.452 118.295 118.700 0.078 0.000 2.171 115 N HA -0.091 4.651 4.740 0.002 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.329 54.519 53.050 0.233 0.000 0.854 115 N CB -0.400 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.217 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.287 4.340 0.002 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.306 57.498 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.133 4.350 0.002 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.474 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.601 121.927 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.225 4.320 0.002 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.373 57.473 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.287 118.353 119.600 0.068 0.000 2.460 119 M HA -0.038 4.444 4.480 0.002 0.000 0.263 119 M C 1.020 177.336 176.300 0.026 0.000 1.071 119 M CA 1.662 57.123 55.300 0.269 0.000 1.096 119 M CB -0.474 32.408 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.669 115.214 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.254 4.350 0.002 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.299 63.331 62.100 -0.113 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 0.974 120.757 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.222 4.340 0.002 0.000 0.206 121 Q C 2.201 178.226 176.000 0.041 0.000 0.989 121 Q CA 1.645 57.477 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 0.047 120.652 120.570 0.059 0.000 2.500 122 I HA -0.237 3.935 4.170 0.002 0.000 0.252 122 I C 2.445 178.646 176.117 0.141 0.000 1.142 122 I CA 0.404 61.782 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.553 119.600 0.006 0.000 2.064 123 M HA -0.155 4.327 4.480 0.002 0.000 0.260 123 M C 2.367 178.606 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.322 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.482 119.950 -0.109 0.000 2.163 124 F HA -0.093 4.436 4.527 0.002 0.000 0.297 124 F C 2.415 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.131 59.053 58.000 -0.129 0.000 1.290 124 F CB -0.708 38.035 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.274 120.200 0.186 0.000 2.250 125 E HA -0.067 4.285 4.350 0.002 0.000 0.192 125 E C 1.940 178.583 176.600 0.072 0.000 0.986 125 E CA 1.452 57.950 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.458 112.090 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.440 4.350 0.002 0.000 0.249 126 T C 1.285 175.852 174.700 -0.223 0.000 1.039 126 T CA -0.107 61.905 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.928 4.527 0.002 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.638 57.390 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 0.167 0.000 2.738 128 N HA -0.179 4.562 4.740 0.002 0.000 0.249 128 N C -0.638 174.922 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.442 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 -2.042 117.890 119.914 0.031 0.000 2.881 129 V HA 0.423 4.544 4.120 0.002 0.000 0.303 129 V C -0.486 175.646 176.094 0.065 0.000 1.070 129 V CA -0.607 61.649 62.300 -0.073 0.000 1.074 129 V CB 0.859 32.539 31.823 -0.238 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.159 0.000 1.153 130 P CA 2.125 65.246 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.401 121.470 122.820 0.083 0.000 2.612 131 A HA 0.738 5.060 4.320 0.002 0.000 0.293 131 A C -0.735 176.887 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.151 20.152 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.456 119.319 119.600 0.291 0.000 3.079 132 M HA 0.931 5.412 4.480 0.002 0.000 0.277 132 M C -1.069 175.589 176.300 0.597 0.000 1.317 132 M CA -0.708 54.781 55.300 0.314 0.000 0.793 132 M CB 1.390 33.873 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.826 119.631 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.199 4.550 0.002 0.000 0.322 133 Y C -2.363 173.582 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.096 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 5.713 125.385 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.940 4.120 0.002 0.000 0.285 134 V C 0.034 175.917 176.094 -0.353 0.000 1.014 134 V CA -0.207 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.925 32.666 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.772 128.526 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.153 4.320 0.002 0.000 0.302 135 A C -0.327 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.574 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.222 121.764 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.232 4.170 0.002 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.324 39.282 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.205 123.980 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.122 4.340 0.002 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 -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.125 4.320 0.002 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.663 53.680 52.037 -0.034 0.000 0.645 138 A CB -0.836 18.126 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 3.897 4.120 0.002 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.870 64.166 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.684 120.559 121.223 0.034 0.000 2.156 140 L HA -0.080 4.261 4.340 0.002 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.099 55.984 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.202 115.935 115.700 0.054 0.000 2.368 141 S HA -0.162 4.309 4.470 0.002 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.186 59.413 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.542 121.795 121.223 0.049 0.000 2.012 142 L HA -0.107 4.234 4.340 0.002 0.000 0.210 142 L C 2.072 178.976 176.870 0.057 0.000 1.073 142 L CA 1.787 56.655 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.025 120.305 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.406 4.550 0.002 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.281 59.356 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 0.216 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.213 4.320 0.002 0.000 0.219 144 A C 2.119 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.464 53.374 52.037 -0.212 0.000 0.671 144 A CB -1.027 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.824 113.808 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.895 4.470 0.002 0.000 0.236 145 S C 1.332 175.874 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.040 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 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.609 3.960 0.002 0.000 0.229 146 G HA3 -0.352 3.609 3.960 0.002 0.000 0.229 146 G C 0.348 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.174 45.177 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.009 4.340 0.002 0.000 0.266 147 R C 1.116 177.449 176.300 0.056 0.000 1.157 147 R CA 0.598 56.702 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.826 110.738 114.554 0.017 0.000 2.975 148 T HA 0.166 4.517 4.350 0.002 0.000 0.261 148 T C 0.021 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 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 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.101 4.350 0.002 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.200 109.994 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.448 3.960 0.002 0.000 0.294 150 G HA3 0.487 4.448 3.960 0.002 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.436 120.996 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.825 4.170 0.002 0.000 0.289 151 I C -0.829 175.280 176.117 -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 0.342 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 4.393 4.120 0.002 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.488 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.915 126.152 121.223 0.023 0.000 2.255 153 L HA 0.584 4.926 4.340 0.002 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.268 55.127 54.840 0.032 0.000 0.816 153 L CB 0.912 42.995 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.327 120.400 0.051 0.000 2.308 154 D HA 0.503 5.145 4.640 0.002 0.000 0.242 154 D C -1.420 174.914 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.863 42.700 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.682 5.154 4.470 0.002 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.736 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.225 3.960 0.002 0.000 0.194 156 G HA3 0.264 4.225 3.960 0.002 0.000 0.194 156 G C 0.248 175.149 174.900 0.001 0.000 1.417 156 G CA 0.122 45.223 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.007 0.000 2.338 157 D HA 0.161 4.802 4.640 0.002 0.000 0.224 157 D C 2.202 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.335 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.300 108.800 0.004 0.000 2.743 158 G HA2 0.270 4.232 3.960 0.002 0.000 0.206 158 G HA3 0.270 4.232 3.960 0.002 0.000 0.206 158 G C 0.086 175.106 174.900 0.201 0.000 1.115 158 G CA 0.387 45.510 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.436 118.541 119.914 0.106 0.000 2.914 159 V HA 0.787 4.909 4.120 0.002 0.000 0.314 159 V C -0.599 175.465 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.501 115.956 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.107 4.350 0.002 0.000 0.285 160 T C -1.038 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.182 69.986 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 5.070 4.556 0.003 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 1.495 31.237 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.592 119.365 118.700 0.120 0.000 2.448 162 N HA 0.443 5.185 4.740 0.002 0.000 0.279 162 N C -1.688 173.822 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.342 40.829 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 4.580 4.120 0.002 0.000 0.281 163 V C -2.363 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.779 60.471 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.226 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.123 63.100 -0.086 0.000 0.768 164 P CB 0.679 32.317 31.700 -0.103 0.000 0.856 165 I N 3.897 124.446 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.540 4.170 0.002 0.000 0.291 165 I C -0.812 175.343 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.625 39.605 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.552 125.861 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.838 4.550 -0.001 0.000 0.331 166 Y C 0.359 176.313 175.900 0.089 0.000 0.962 166 Y CA -0.600 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.412 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.265 124.208 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.065 4.350 0.002 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.224 0.000 1.254 167 E HN 1.231 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.370 3.591 3.960 0.002 0.000 0.226 168 G HA3 -0.370 3.591 3.960 0.002 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.096 45.215 45.100 0.032 0.000 0.626 168 G HN 0.360 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 5.230 4.550 0.005 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.385 58.100 0.035 0.000 1.190 169 Y CB 0.455 38.952 38.460 0.063 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.615 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.604 4.320 0.002 0.000 0.242 170 A C -0.534 176.599 177.584 -0.752 0.000 1.069 170 A CA -0.349 51.437 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.820 121.223 -0.514 0.000 2.328 171 L HA 0.220 4.562 4.340 0.002 0.000 0.280 171 L C -1.019 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.538 52.976 54.840 -0.543 0.000 0.909 171 L CB 0.917 42.772 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.808 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.719 117.338 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.022 4.556 0.002 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.828 56.869 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.545 122.820 -0.418 0.000 2.456 174 A HA 0.275 4.596 4.320 0.002 0.000 0.237 174 A C 0.868 178.367 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.338 122.819 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.237 4.170 0.002 0.000 0.286 175 I C -0.093 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.771 62.028 61.300 -0.072 0.000 1.429 175 I CB 0.557 38.513 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.008 126.623 119.600 0.024 0.000 2.464 176 M HA 0.475 4.956 4.480 0.002 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.248 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.370 122.824 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.071 4.340 0.002 0.000 0.301 177 R C -2.108 174.049 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.672 31.810 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.253 125.311 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.727 4.340 0.002 0.000 0.273 178 L C -1.193 175.531 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.710 42.059 -0.157 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.841 126.076 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.934 4.640 0.002 0.000 0.231 179 D C -0.687 175.511 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.401 40.059 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.683 119.470 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.206 4.340 0.002 0.000 0.267 180 L C -0.941 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.572 43.572 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.575 125.384 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.150 4.320 0.002 0.000 0.282 181 A C 0.980 178.579 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.036 19.040 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.512 108.309 108.800 0.034 0.000 2.462 182 G HA2 -0.175 3.786 3.960 0.002 0.000 0.220 182 G HA3 -0.175 3.786 3.960 0.002 0.000 0.220 182 G C 1.439 176.363 174.900 0.039 0.000 1.121 182 G CA 1.368 46.502 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.922 120.500 0.007 0.000 2.062 183 R HA -0.063 4.279 4.340 0.002 0.000 0.231 183 R C 2.201 178.499 176.300 -0.004 0.000 1.136 183 R CA 1.841 57.930 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.923 30.300 -0.067 0.000 0.845 183 R HN 0.286 nan 8.270 nan 0.000 0.430 184 D N 0.444 120.846 120.400 0.003 0.000 2.123 184 D HA -0.187 4.455 4.640 0.002 0.000 0.196 184 D C 1.734 178.065 176.300 0.052 0.000 0.992 184 D CA 1.071 55.080 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.319 121.578 121.223 0.060 0.000 2.201 185 L HA -0.085 4.257 4.340 0.002 0.000 0.212 185 L C 2.265 179.203 176.870 0.113 0.000 1.105 185 L CA 1.539 56.443 54.840 0.106 0.000 0.775 185 L CB -0.768 41.365 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.097 4.254 4.350 0.002 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.182 63.288 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.025 120.387 120.400 0.020 0.000 2.234 187 D HA 0.019 4.661 4.640 0.002 0.000 0.205 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.431 54.439 54.000 0.013 0.000 0.855 187 D CB -0.170 40.642 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 -0.032 4.520 4.550 0.003 0.000 0.293 188 Y C 1.909 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.253 121.386 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.158 4.340 0.002 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.224 56.915 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 4.182 4.480 0.002 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.778 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 0.538 120.872 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.228 4.320 0.002 0.000 0.208 191 K C 1.671 178.186 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.083 0.000 0.932 191 K CB -1.612 30.843 32.500 -0.075 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.323 119.058 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.118 4.170 0.002 0.000 0.266 192 I C 1.656 177.711 176.117 -0.103 0.000 1.257 192 I CA 0.817 61.956 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.452 122.671 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.367 4.340 0.002 0.000 0.211 193 L C 2.640 179.765 176.870 0.426 0.000 1.075 193 L CA 2.029 57.002 54.840 0.220 0.000 0.830 193 L CB -0.519 41.624 42.059 0.140 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.649 111.103 114.554 0.330 0.000 2.904 194 T HA -0.186 4.165 4.350 0.002 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.271 63.512 62.100 0.234 0.000 1.137 194 T CB -0.379 68.595 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.628 120.837 120.200 0.015 0.000 2.204 195 E HA -0.107 4.245 4.350 0.002 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.251 56.623 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.300 4.340 0.002 0.000 0.199 196 R C 0.212 176.280 176.300 -0.387 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.241 30.031 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.442 109.038 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.734 3.960 0.002 0.000 0.234 197 G HA3 -0.228 3.734 3.960 0.002 0.000 0.234 197 G C -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.231 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 5.388 4.550 0.002 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.208 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.784 116.244 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.059 4.470 0.002 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.401 0.000 1.019 199 S CB -0.033 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.380 119.950 0.019 0.000 2.307 200 F HA 0.303 4.831 4.527 0.003 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.658 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.656 39.644 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.525 118.427 119.914 0.063 0.000 2.484 201 V HA 0.090 4.211 4.120 0.002 0.000 0.236 201 V C 1.145 177.267 176.094 0.047 0.000 1.062 201 V CA 0.686 63.008 62.300 0.037 0.000 1.081 201 V CB -0.911 30.908 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.260 112.319 114.554 0.041 0.000 2.788 202 T HA 0.157 4.509 4.350 0.002 0.000 0.287 202 T C 1.113 175.843 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.019 69.903 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.146 114.429 114.554 0.036 0.000 2.962 203 T HA 0.043 4.395 4.350 0.002 0.000 0.270 203 T C 1.940 176.662 174.700 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 0.459 123.303 122.820 0.040 0.000 2.206 204 A HA 0.089 4.410 4.320 0.002 0.000 0.211 204 A C 2.115 179.743 177.584 0.073 0.000 1.158 204 A CA 0.645 52.709 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.138 120.121 120.200 0.099 0.000 2.110 205 E HA -0.054 4.298 4.350 0.002 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.890 57.403 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 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 4.110 4.340 0.002 0.000 0.242 206 R C 2.070 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.432 58.546 56.100 0.023 0.000 0.937 206 R CB -0.647 29.672 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.467 119.727 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.174 4.350 0.002 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.568 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.095 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.038 4.170 0.002 0.000 0.268 208 I C 1.999 177.987 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.198 38.210 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.854 4.120 0.002 0.000 0.250 209 V C 2.565 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.021 64.073 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.362 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.172 4.340 0.002 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.839 57.886 56.100 -0.088 0.000 0.970 210 R CB -0.466 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.487 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.566 4.640 0.002 0.000 0.208 211 D C 1.846 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.525 54.492 54.000 -0.054 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.736 121.119 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.958 4.170 0.002 0.000 0.238 212 I C 2.694 178.741 176.117 -0.115 0.000 1.076 212 I CA 0.742 61.820 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.197 121.554 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.036 4.320 0.002 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.182 58.505 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 0.156 120.407 120.200 0.085 0.000 2.031 214 E HA -0.183 4.169 4.350 0.002 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.518 57.966 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 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.824 120.400 0.112 0.000 2.025 215 K HA -0.049 4.273 4.320 0.002 0.000 0.207 215 K C 2.143 178.860 176.600 0.194 0.000 1.049 215 K CA 0.970 57.347 56.287 0.150 0.000 0.933 215 K CB 0.028 32.636 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.254 121.575 121.223 0.164 0.000 2.513 216 L HA 0.103 4.444 4.340 0.002 0.000 0.222 216 L C 0.848 177.836 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.139 0.000 0.857 216 L CB 0.268 42.361 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 4.730 4.460 0.002 0.000 0.417 217 C C -0.008 175.383 174.990 0.670 0.000 1.304 217 C CA -0.134 59.107 59.018 0.371 0.000 2.035 217 C CB -0.394 27.506 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.622 121.051 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.136 4.550 0.003 0.000 0.347 218 Y C -0.063 175.989 175.900 0.255 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.724 122.774 119.914 0.227 0.000 2.349 219 V HA 0.669 4.790 4.120 0.002 0.000 0.284 219 V C -0.086 175.831 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.326 62.300 0.144 0.000 0.826 219 V CB 0.864 32.812 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.050 128.385 122.820 -0.809 0.000 2.354 220 A HA 0.804 5.126 4.320 0.002 0.000 0.269 220 A C -0.139 176.743 177.584 -1.171 0.000 1.109 220 A CA -0.427 51.073 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 -0.608 0.000 2.292 221 L HA 0.648 4.990 4.340 0.002 0.000 0.284 221 L C -0.028 176.622 176.870 -0.366 0.000 1.065 221 L CA -0.579 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.597 42.487 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.783 122.008 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.383 4.640 0.002 0.000 0.239 222 D C 0.140 176.352 176.300 -0.147 0.000 1.136 222 D CA 0.559 54.457 54.000 -0.170 0.000 0.898 222 D CB -0.642 40.079 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.699 120.545 119.950 -0.174 0.000 2.502 223 F HA 0.033 4.562 4.527 0.002 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.364 59.259 58.000 -0.175 0.000 1.445 223 F CB -0.081 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.367 120.637 120.200 0.117 0.000 2.001 224 E HA -0.205 4.147 4.350 0.002 0.000 0.195 224 E C 0.819 177.453 176.600 0.057 0.000 1.002 224 E CA 1.253 57.702 56.400 0.082 0.000 0.819 224 E CB -0.286 29.437 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.817 119.524 118.700 0.011 0.000 2.597 225 N HA -0.012 4.730 4.740 0.002 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 -0.137 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.561 4.350 0.002 0.000 0.208 226 E C 1.686 178.365 176.600 0.132 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.514 120.268 119.600 0.256 0.000 2.099 227 M HA 0.053 4.535 4.480 0.002 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.673 57.174 55.300 0.336 0.000 1.124 227 M CB -1.250 31.507 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.488 123.376 122.820 0.114 0.000 1.892 228 A HA -0.188 4.133 4.320 0.002 0.000 0.218 228 A C 2.291 179.917 177.584 0.070 0.000 1.188 228 A CA 2.634 54.714 52.037 0.072 0.000 0.631 228 A CB -1.331 17.698 19.000 0.047 0.000 0.822 228 A HN 0.574 nan 8.150 nan 0.000 0.447 229 T N 0.417 115.015 114.554 0.073 0.000 2.746 229 T HA -0.029 4.323 4.350 0.002 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 1.800 124.711 122.820 0.151 0.000 1.917 230 A HA 0.071 4.393 4.320 0.002 0.000 0.219 230 A C 2.713 180.348 177.584 0.085 0.000 1.182 230 A CA 2.010 54.137 52.037 0.149 0.000 0.633 230 A CB -1.246 17.870 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.639 122.225 122.820 0.073 0.000 1.877 231 A HA -0.056 4.266 4.320 0.002 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 54.038 52.037 0.046 0.000 0.620 231 A CB -0.906 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.132 115.591 115.700 0.037 0.000 2.442 232 S HA -0.004 4.468 4.470 0.002 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.931 117.653 115.700 0.037 0.000 3.310 233 S HA -0.120 4.352 4.470 0.002 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.305 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.685 117.408 115.700 0.039 0.000 2.671 234 S HA 0.645 5.117 4.470 0.002 0.000 0.272 234 S C 0.853 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.118 64.342 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.660 4.470 0.002 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.387 57.830 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 -2.114 119.133 121.223 0.040 0.000 2.354 236 L HA 0.392 4.734 4.340 0.002 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.060 54.808 54.840 0.047 0.000 0.828 236 L CB -0.444 41.670 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.468 120.200 0.027 0.000 2.459 237 E HA 0.026 4.378 4.350 0.002 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.654 57.065 56.400 0.018 0.000 0.957 237 E CB 0.631 30.346 29.700 0.026 0.000 0.952 237 E HN 0.079 nan 8.360 nan 0.000 0.448 238 K N 0.712 121.119 120.400 0.012 0.000 2.656 238 K HA 0.199 4.520 4.320 0.002 0.000 0.253 238 K C -1.320 175.310 176.600 0.051 0.000 1.002 238 K CA -0.153 56.146 56.287 0.019 0.000 0.880 238 K CB 1.604 34.097 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.982 118.717 115.700 0.058 0.000 2.475 239 S HA 0.366 4.837 4.470 0.002 0.000 0.281 239 S C -1.343 173.319 174.600 0.103 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.170 63.404 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.363 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.969 4.550 0.002 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.567 125.595 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.641 4.350 0.002 0.000 0.284 241 E C -0.930 175.578 176.600 -0.152 0.000 1.016 241 E CA -0.535 55.769 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.781 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 4.444 4.340 0.002 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.610 54.323 54.840 0.155 0.000 0.841 242 L CB -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.266 64.393 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.224 118.187 120.400 0.018 0.000 2.560 244 D HA 0.102 4.744 4.640 0.002 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.206 53.797 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 -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.731 3.960 0.002 0.000 0.215 245 G HA3 -0.231 3.731 3.960 0.002 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.299 121.102 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.242 4.340 0.002 0.000 0.323 246 Q C 0.570 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.057 27.682 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.312 121.236 119.914 0.018 0.000 2.409 247 V HA 0.188 4.309 4.120 0.002 0.000 0.270 247 V C 0.617 176.732 176.094 0.036 0.000 1.019 247 V CA -0.294 62.022 62.300 0.027 0.000 1.066 247 V CB 0.094 31.930 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.661 125.243 120.570 0.019 0.000 2.440 248 I HA 0.504 4.676 4.170 0.002 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.289 61.545 61.300 -0.074 0.000 1.306 248 I CB 1.797 39.640 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.162 121.797 114.554 0.135 0.000 2.823 249 T HA 0.664 5.015 4.350 0.002 0.000 0.279 249 T C -0.794 174.002 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.550 69.496 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.319 124.939 120.570 0.084 0.000 2.497 250 I HA 0.434 4.605 4.170 0.002 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 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.941 3.960 0.002 0.000 0.217 251 G HA3 -0.020 3.941 3.960 0.002 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.722 4.740 0.002 0.000 0.187 252 N C 1.961 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.091 53.964 53.050 -0.295 0.000 0.851 252 N CB -0.236 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.206 122.183 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.015 4.350 0.002 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.028 57.246 56.400 -0.304 0.000 0.823 253 E CB -0.587 29.004 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.115 4.340 0.002 0.000 0.259 254 R C 2.126 178.482 176.300 0.094 0.000 1.154 254 R CA 2.539 58.604 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.212 117.841 119.950 0.173 0.000 2.724 255 F HA 0.369 4.898 4.527 0.002 0.000 0.306 255 F C 1.478 177.369 175.800 0.152 0.000 1.100 255 F CA -0.581 57.612 58.000 0.322 0.000 1.255 255 F CB -0.204 39.134 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.044 120.500 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.253 4.340 0.002 0.000 0.223 256 R C 2.166 178.649 176.300 0.305 0.000 1.092 256 R CA 1.211 57.374 56.100 0.106 0.000 0.989 256 R CB -1.071 29.211 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.431 120.845 119.300 0.189 0.000 2.508 257 C HA 0.044 4.506 4.460 0.002 0.000 0.280 257 C C -0.606 174.375 174.990 -0.015 0.000 1.262 257 C CA 0.493 59.645 59.018 0.223 0.000 1.706 257 C CB -0.830 26.957 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 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.146 64.094 63.100 -0.253 0.000 0.787 258 P CB -0.286 31.199 31.700 -0.359 0.000 0.802 259 E N -0.719 119.320 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.210 4.350 0.002 0.000 0.199 259 E C 1.091 177.263 176.600 -0.713 0.000 1.008 259 E CA 1.113 57.129 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.222 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.835 115.023 114.554 -0.610 0.000 2.821 260 T HA -0.126 4.226 4.350 0.002 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.751 62.465 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.688 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.272 4.340 0.002 0.000 0.213 261 L C 1.958 178.463 176.870 -0.608 0.000 1.100 261 L CA 1.281 55.824 54.840 -0.495 0.000 0.765 261 L CB -0.489 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.058 118.839 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.598 4.527 0.002 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.044 57.971 58.000 0.025 0.000 1.445 262 F CB 0.070 39.075 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.081 119.788 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.618 4.340 0.002 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.607 30.090 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.757 178.022 177.300 -0.060 0.000 1.160 264 P CA 0.790 63.811 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.528 114.176 115.700 0.006 0.000 2.440 265 S HA -0.165 4.307 4.470 0.002 0.000 0.238 265 S C 1.566 176.261 174.600 0.158 0.000 1.010 265 S CA 0.924 59.171 58.200 0.078 0.000 0.972 265 S CB -1.570 61.691 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.356 122.221 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.719 4.527 0.003 0.000 0.300 266 F C 1.642 177.300 175.800 -0.236 0.000 1.083 266 F CA -0.240 57.639 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.205 116.348 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.716 4.170 0.002 0.000 0.328 267 I C 1.160 177.270 176.117 -0.012 0.000 1.567 267 I CA 0.093 61.363 61.300 -0.050 0.000 1.078 267 I CB 0.220 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 1.832 110.636 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.692 3.960 0.002 0.000 0.263 268 G HA3 -0.269 3.692 3.960 0.002 0.000 0.263 268 G C 0.101 174.995 174.900 -0.010 0.000 1.012 268 G CA 0.405 45.507 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.109 119.478 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.784 4.480 0.002 0.000 0.355 269 M C 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.511 54.769 55.300 -0.034 0.000 1.069 269 M CB 1.181 33.746 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.905 121.091 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.385 4.350 0.002 0.000 0.194 270 E C 0.659 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.212 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 -0.038 0.000 2.580 271 S HA 0.365 4.837 4.470 0.002 0.000 0.266 271 S C 0.617 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.288 57.884 58.200 -0.048 0.000 1.008 271 S CB 1.335 64.495 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.391 124.181 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.986 4.320 0.002 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.583 18.380 19.000 -0.062 0.000 1.081 272 A HN 1.345 nan 8.150 nan 0.000 0.499 273 G N -1.361 107.372 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.430 3.960 0.002 0.000 0.332 273 G HA3 0.468 4.430 3.960 0.002 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 0.746 121.262 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.787 4.170 0.002 0.000 0.242 274 I C 2.812 178.960 176.117 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 37.646 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.563 118.629 119.070 0.202 0.000 2.395 275 H HA -0.016 4.541 4.556 0.002 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.506 57.680 56.048 0.210 0.000 1.356 275 H CB -0.763 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.398 120.183 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.280 4.350 0.002 0.000 0.191 276 E C 1.953 178.531 176.600 -0.038 0.000 0.982 276 E CA 1.293 57.521 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.232 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.257 4.350 0.002 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.376 63.461 62.100 -0.026 0.000 1.139 277 T CB -0.231 68.601 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.545 114.554 0.044 0.000 2.665 278 T HA -0.164 4.187 4.350 0.002 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.545 63.678 62.100 0.055 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.285 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.445 4.550 0.004 0.000 0.288 279 Y C 2.144 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.524 59.638 58.100 0.022 0.000 1.147 279 Y CB -0.546 37.963 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 4.553 4.740 0.002 0.000 0.185 280 N C 1.998 177.450 175.510 -0.095 0.000 1.016 280 N CA 1.013 54.065 53.050 0.003 0.000 0.863 280 N CB -0.259 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.635 116.283 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.431 4.470 0.002 0.000 0.224 281 S C 1.824 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.894 59.033 58.200 -0.101 0.000 1.018 281 S CB -0.137 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.308 120.735 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.050 4.170 0.002 0.000 0.242 282 I C 1.834 177.764 176.117 -0.311 0.000 1.091 282 I CA 1.047 62.146 61.300 -0.335 0.000 1.368 282 I CB -0.185 37.476 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.454 4.480 0.002 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.089 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.508 4.320 0.002 0.000 0.195 284 K C -0.082 176.529 176.600 0.019 0.000 1.031 284 K CA -0.024 56.249 56.287 -0.023 0.000 1.079 284 K CB 0.478 32.973 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.197 120.483 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.652 4.460 0.002 0.000 0.370 285 C C 0.405 175.391 174.990 -0.007 0.000 1.217 285 C CA -0.980 58.040 59.018 0.005 0.000 2.254 285 C CB 1.047 28.762 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.122 120.517 120.400 -0.008 0.000 2.423 286 D HA 0.064 4.705 4.640 0.002 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.055 53.925 54.000 -0.033 0.000 0.884 286 D CB 0.489 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.171 122.729 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.963 4.170 0.002 0.000 0.245 287 I C 1.849 177.973 176.117 0.013 0.000 1.097 287 I CA 1.249 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 0.878 121.277 120.400 -0.003 0.000 2.224 288 D HA -0.053 4.589 4.640 0.002 0.000 0.205 288 D C 2.200 178.516 176.300 0.026 0.000 0.965 288 D CA 1.561 55.567 54.000 0.009 0.000 0.852 288 D CB -0.006 40.787 40.800 -0.011 0.000 0.947 288 D HN 0.580 nan 8.370 nan 0.000 0.494 289 I N -1.918 118.653 120.570 0.002 0.000 3.603 289 I HA 0.085 4.256 4.170 0.002 0.000 0.297 289 I C 1.865 178.022 176.117 0.065 0.000 1.269 289 I CA 0.027 61.360 61.300 0.055 0.000 1.361 289 I CB 0.069 38.076 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.535 123.059 120.500 0.040 0.000 2.152 290 R HA -0.096 4.245 4.340 0.002 0.000 0.232 290 R C 2.084 178.484 176.300 0.167 0.000 1.117 290 R CA 1.345 57.468 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.843 121.347 120.400 0.175 0.000 2.211 291 K HA -0.122 4.199 4.320 0.002 0.000 0.203 291 K C 0.912 177.618 176.600 0.176 0.000 1.050 291 K CA 1.370 57.781 56.287 0.206 0.000 0.945 291 K CB -0.070 32.506 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.369 121.847 120.400 0.130 0.000 2.084 292 D HA -0.074 4.568 4.640 0.002 0.000 0.196 292 D C 2.088 178.434 176.300 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 40.749 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.373 121.619 121.223 0.039 0.000 2.043 293 L HA -0.205 4.136 4.340 0.002 0.000 0.212 293 L C 2.321 179.171 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.211 54.840 -0.038 0.000 0.752 293 L CB -1.214 40.767 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.746 119.576 120.300 0.037 0.000 2.293 294 Y HA -0.076 4.475 4.550 0.002 0.000 0.291 294 Y C 2.273 178.196 175.900 0.038 0.000 1.137 294 Y CA 0.952 59.077 58.100 0.041 0.000 1.202 294 Y CB -0.525 37.962 38.460 0.044 0.000 0.990 294 Y HN 0.147 nan 8.280 nan 0.000 0.537 295 A N -0.745 122.188 122.820 0.189 0.000 2.337 295 A HA 0.135 4.456 4.320 0.002 0.000 0.227 295 A C 0.389 178.019 177.584 0.077 0.000 1.259 295 A CA 0.135 52.242 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.532 119.274 118.700 0.069 0.000 2.673 296 N HA 0.068 4.810 4.740 0.002 0.000 0.265 296 N C -1.476 174.053 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.391 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.310 118.700 0.044 0.000 2.469 297 N HA 0.216 4.957 4.740 0.002 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.121 52.953 53.050 0.041 0.000 0.937 297 N CB 0.950 39.477 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.944 123.871 119.914 0.022 0.000 2.481 298 V HA 0.355 4.477 4.120 0.002 0.000 0.286 298 V C 0.179 176.285 176.094 0.020 0.000 1.042 298 V CA -0.488 61.822 62.300 0.017 0.000 0.928 298 V CB 1.418 33.247 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.637 124.247 119.600 0.018 0.000 2.336 299 M HA 0.578 5.059 4.480 0.002 0.000 0.342 299 M C -0.201 176.102 176.300 0.005 0.000 1.128 299 M CA 0.286 55.596 55.300 0.017 0.000 1.016 299 M CB 1.839 34.452 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.137 117.840 115.700 0.005 0.000 2.579 300 S HA 1.016 5.487 4.470 0.002 0.000 0.272 300 S C -0.521 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.933 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.014 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.184 108.599 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.368 3.960 0.002 0.000 0.686 301 G HA3 0.406 4.368 3.960 0.002 0.000 0.686 301 G C 0.625 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.306 108.433 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.899 3.960 0.002 0.000 0.219 302 G HA3 -0.063 3.899 3.960 0.002 0.000 0.219 302 G C 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.536 114.984 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.348 4.350 0.002 0.000 0.260 303 T C 2.378 176.924 174.700 -0.257 0.000 1.139 303 T CA 1.552 63.508 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.814 113.643 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.568 4.350 0.002 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.134 61.922 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 0.266 119.708 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.700 4.480 0.002 0.000 0.258 305 M C -0.327 175.871 176.300 -0.170 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.719 31.737 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.151 122.455 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.545 4.550 0.002 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.712 56.401 58.100 0.022 0.000 1.634 306 Y CB -1.357 37.153 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 64.580 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.988 31.700 -0.426 0.000 0.806 308 G N 2.301 111.031 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.639 3.960 0.002 0.000 0.248 308 G HA3 -0.322 3.639 3.960 0.002 0.000 0.248 308 G C 0.716 175.593 174.900 -0.039 0.000 0.991 308 G CA 0.256 45.293 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.088 120.510 120.570 0.047 0.000 2.406 309 I HA 0.269 4.441 4.170 0.002 0.000 0.249 309 I C 2.713 178.904 176.117 0.125 0.000 1.122 309 I CA 2.054 63.448 61.300 0.157 0.000 1.431 309 I CB -0.109 38.005 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.308 123.161 122.820 0.055 0.000 1.872 310 A HA -0.187 4.135 4.320 0.002 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.862 53.922 52.037 0.039 0.000 0.614 310 A CB -0.743 18.265 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.528 119.852 120.400 -0.033 0.000 2.104 311 D HA -0.145 4.496 4.640 0.002 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.877 54.837 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.217 120.631 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.295 4.340 0.002 0.000 0.234 312 R C 2.149 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.635 56.100 -0.266 0.000 0.952 312 R CB -0.421 29.639 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.603 120.195 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.344 4.480 0.002 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.282 56.635 55.300 0.089 0.000 1.114 313 M CB -0.681 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.381 120.191 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.173 4.340 0.002 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.641 28.738 -0.010 0.000 0.904 314 Q HN 0.285 nan 8.270 nan 0.000 0.420 315 K N 0.434 120.801 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.293 4.320 0.002 0.000 0.200 315 K C 1.805 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.176 32.608 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.721 120.861 120.200 -0.100 0.000 2.072 316 E HA -0.094 4.258 4.350 0.002 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.964 57.300 56.400 -0.108 0.000 0.803 316 E CB 0.055 29.650 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.174 119.454 120.570 0.096 0.000 3.030 317 I HA -0.038 4.133 4.170 0.002 0.000 0.270 317 I C 2.191 178.363 176.117 0.092 0.000 1.211 317 I CA 0.939 62.337 61.300 0.164 0.000 1.479 317 I CB -0.525 37.645 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.925 115.497 114.554 0.030 0.000 2.684 318 T HA -0.109 4.242 4.350 0.002 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.375 63.463 62.100 -0.019 0.000 1.148 318 T CB -0.792 68.058 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.034 122.833 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.802 4.320 0.002 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.309 52.317 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.184 119.003 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.691 4.340 0.002 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 -0.162 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 0.886 123.737 122.820 0.052 0.000 2.340 321 A HA 0.514 4.835 4.320 0.002 0.000 0.268 321 A C -2.323 175.226 177.584 -0.057 0.000 1.100 321 A CA -1.078 50.968 52.037 0.014 0.000 0.803 321 A CB -0.329 18.461 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.629 177.884 177.300 -0.075 0.000 1.195 322 P CA 0.174 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.713 32.409 31.700 -0.007 0.000 0.799 323 S N 1.422 117.091 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.326 4.470 0.002 0.000 0.243 323 S C 1.577 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.766 59.935 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.215 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 0.152 4.503 4.350 0.002 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.371 62.451 62.100 -0.033 0.000 1.092 324 T CB -0.259 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 1.630 121.176 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.930 4.480 0.002 0.000 0.329 325 M C -0.342 175.897 176.300 -0.101 0.000 1.180 325 M CA -0.907 54.316 55.300 -0.128 0.000 1.053 325 M CB 1.588 33.996 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.179 123.548 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.813 4.320 0.002 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.680 33.191 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.747 124.324 120.570 0.012 0.000 2.488 327 I HA 0.338 4.510 4.170 0.002 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 6.411 126.869 120.400 0.097 0.000 2.635 328 K HA 0.392 4.714 4.320 0.002 0.000 0.266 328 K C -1.882 174.757 176.600 0.065 0.000 1.033 328 K CA -0.461 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.399 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.660 120.570 0.054 0.000 2.287 329 I HA 0.248 4.420 4.170 0.002 0.000 0.290 329 I C -0.051 176.086 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.016 38.018 38.000 0.056 0.000 1.418 329 I HN 0.471 nan 8.210 nan 0.000 0.481 330 I N 5.287 125.874 120.570 0.028 0.000 2.371 330 I HA 0.443 4.615 4.170 0.002 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.165 61.474 61.300 0.015 0.000 1.345 330 I CB 1.329 39.335 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.732 130.556 122.820 0.006 0.000 2.702 331 A HA 0.747 5.069 4.320 0.002 0.000 0.305 331 A C -2.550 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.183 18.818 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.230 61.861 63.100 -0.016 0.000 0.795 332 P CB 0.840 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.476 64.556 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.671 120.854 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.277 4.350 0.002 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.044 4.340 0.002 0.000 0.253 335 R C 1.548 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.909 57.966 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.483 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.610 119.634 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.195 4.320 0.002 0.000 0.201 336 K C 0.188 176.563 176.600 -0.375 0.000 1.046 336 K CA 1.183 57.254 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.098 120.300 0.033 0.000 2.696 337 Y HA 0.351 4.903 4.550 0.002 0.000 0.260 337 Y C 1.502 177.483 175.900 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 0.028 115.822 115.700 0.157 0.000 2.359 338 S HA -0.192 4.279 4.470 0.002 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.916 60.186 58.200 0.116 0.000 1.042 338 S CB -0.439 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.953 119.914 0.132 0.000 2.250 339 V HA -0.259 3.863 4.120 0.002 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.233 64.600 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 0.078 121.417 121.300 0.065 0.000 2.381 340 W HA -0.091 4.571 4.660 0.003 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.547 58.914 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.217 120.933 120.570 0.243 0.000 2.315 341 I HA -0.162 4.010 4.170 0.002 0.000 0.248 341 I C 2.616 178.701 176.117 -0.053 0.000 1.117 341 I CA 1.446 62.829 61.300 0.139 0.000 1.404 341 I CB -1.176 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 0.461 109.248 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.783 3.960 0.002 0.000 0.219 342 G HA3 -0.179 3.783 3.960 0.002 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.842 45.950 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.106 108.780 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.859 3.960 0.002 0.000 0.215 343 G HA3 -0.102 3.859 3.960 0.002 0.000 0.215 343 G C 2.016 176.655 174.900 -0.434 0.000 1.156 343 G CA 1.322 46.217 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.050 115.418 115.700 -0.553 0.000 2.368 344 S HA -0.058 4.414 4.470 0.002 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.012 58.933 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.822 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.012 4.170 0.002 0.000 0.236 345 I C 2.321 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.111 62.372 61.300 -0.065 0.000 1.324 345 I CB -0.400 37.562 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.107 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.121 4.340 0.002 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.371 57.032 54.840 -0.300 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.469 120.977 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.254 4.320 0.002 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.231 52.941 52.037 -0.544 0.000 0.683 347 A CB -0.752 18.092 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.826 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.683 4.470 0.002 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.927 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.108 4.449 4.340 0.002 0.000 0.280 349 L C 1.344 178.275 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.347 42.428 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.587 117.333 115.700 0.077 0.000 2.383 350 S HA -0.158 4.314 4.470 0.002 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.883 60.125 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.760 113.832 114.554 0.063 0.000 3.107 351 T HA 0.257 4.609 4.350 0.002 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.138 61.982 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 1.817 121.687 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.750 4.527 0.002 0.000 0.297 352 F C 2.404 178.040 175.800 -0.273 0.000 1.124 352 F CA 0.113 57.938 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.644 39.000 -0.398 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.487 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.118 4.340 0.002 0.000 0.206 353 Q C 1.777 177.782 176.000 0.009 0.000 0.987 353 Q CA 1.874 57.773 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.986 118.746 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.273 4.340 0.002 0.000 0.212 354 Q C 1.077 176.942 176.000 -0.224 0.000 0.970 354 Q CA 0.597 56.331 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 -1.314 117.965 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.678 4.480 0.002 0.000 0.247 355 M C -0.438 175.572 176.300 -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 1.959 122.967 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.674 4.660 0.004 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.543 56.710 57.345 -0.154 0.000 1.305 356 W CB 0.073 29.481 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.677 125.523 120.570 0.460 0.000 2.436 357 I HA 0.009 4.180 4.170 0.002 0.000 0.289 357 I C 1.038 177.402 176.117 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 37.497 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.246 117.920 114.554 0.200 0.000 2.918 358 T HA 0.309 4.661 4.350 0.002 0.000 0.283 358 T C 1.195 175.806 174.700 -0.148 0.000 1.001 358 T CA -0.833 61.327 62.100 0.099 0.000 1.041 358 T CB 1.361 70.254 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.567 120.824 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.111 4.320 0.002 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.296 57.358 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.137 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.154 120.893 119.800 -0.102 0.000 1.967 360 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 360 Q C 1.950 177.907 176.000 -0.070 0.000 0.985 360 Q CA 1.975 57.738 55.803 -0.067 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.373 119.800 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.118 4.350 0.002 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.856 58.245 56.400 -0.017 0.000 0.812 361 E CB -0.436 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 -0.208 4.343 4.550 0.002 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.792 58.100 -0.278 0.000 1.121 362 Y CB -0.336 37.721 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.304 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.459 4.640 0.002 0.000 0.207 363 D C 1.738 177.900 176.300 -0.230 0.000 0.983 363 D CA 1.684 55.518 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.519 119.576 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.499 4.350 0.002 0.000 0.192 364 E C 1.621 178.150 176.600 -0.120 0.000 0.973 364 E CA 0.372 56.698 56.400 -0.123 0.000 0.851 364 E CB 0.399 30.052 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.559 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.809 4.320 0.002 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.297 19.289 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.361 108.307 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.821 3.960 0.002 0.000 0.628 366 G HA3 -0.140 3.821 3.960 0.002 0.000 0.628 366 G C -1.609 173.330 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.572 64.922 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.304 0.000 0.771 368 S N -0.641 115.168 115.700 0.181 0.000 2.374 368 S HA -0.218 4.254 4.470 0.002 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.125 59.428 58.200 0.172 0.000 1.024 368 S CB -1.038 62.225 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.940 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.015 4.170 0.002 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.610 62.990 61.300 0.133 0.000 1.314 369 I CB -0.595 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.490 119.529 119.914 0.176 0.000 2.951 370 V HA -0.192 3.930 4.120 0.002 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.652 64.027 62.300 0.126 0.000 1.109 370 V CB -0.885 31.037 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 4.543 4.556 0.003 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.544 57.613 56.048 0.035 0.000 1.309 371 H CB -0.166 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 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 4.341 4.340 0.002 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