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 1mvw_1_1 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.107 4.350 -0.013 0.000 0.222 2 E C 1.031 177.577 176.600 -0.089 0.000 1.072 2 E CA 2.706 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.203 29.463 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.154 118.209 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.645 4.640 -0.013 0.000 0.223 3 D C 1.303 177.615 176.300 0.020 0.000 1.186 3 D CA 0.138 54.099 54.000 -0.065 0.000 0.821 3 D CB -0.487 40.226 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.361 121.583 120.200 0.037 0.000 2.085 4 E HA -0.228 4.114 4.350 -0.013 0.000 0.194 4 E C 1.353 178.000 176.600 0.078 0.000 0.994 4 E CA 2.191 58.632 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 0.055 0.000 2.851 5 T HA -0.035 4.307 4.350 -0.013 0.000 0.262 5 T C 1.972 176.767 174.700 0.158 0.000 1.043 5 T CA 1.445 63.583 62.100 0.062 0.000 1.140 5 T CB -0.628 68.241 68.868 0.002 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.224 116.861 114.554 0.139 0.000 3.035 6 T HA 0.384 4.726 4.350 -0.013 0.000 0.268 6 T C 1.035 175.917 174.700 0.304 0.000 1.109 6 T CA 0.508 62.736 62.100 0.213 0.000 1.119 6 T CB -0.462 68.354 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.752 124.693 122.820 0.202 0.000 2.409 7 A HA 0.577 4.889 4.320 -0.013 0.000 0.262 7 A C 0.062 177.759 177.584 0.188 0.000 1.113 7 A CA -0.391 51.747 52.037 0.168 0.000 0.790 7 A CB 0.030 19.186 19.000 0.259 0.000 1.046 7 A HN 0.450 nan 8.150 nan 0.000 0.496 8 L N 2.379 123.662 121.223 0.100 0.000 2.344 8 L HA 0.634 4.966 4.340 -0.013 0.000 0.272 8 L C -0.657 176.219 176.870 0.009 0.000 1.035 8 L CA -0.898 53.929 54.840 -0.023 0.000 0.807 8 L CB 1.701 43.704 42.059 -0.092 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.277 121.182 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.351 4.120 -0.013 0.000 0.295 9 V C -0.812 175.360 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.911 33.410 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.422 123.775 119.300 0.089 0.000 2.316 10 C HA 0.653 5.105 4.460 -0.013 0.000 0.324 10 C C -0.525 174.554 174.990 0.148 0.000 1.226 10 C CA -0.458 58.645 59.018 0.143 0.000 1.450 10 C CB 0.261 28.037 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 4.901 4.640 -0.013 0.000 0.224 11 D C -0.294 176.057 176.300 0.084 0.000 1.093 11 D CA 0.096 54.195 54.000 0.165 0.000 0.850 11 D CB 0.541 41.494 40.800 0.255 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.645 118.700 0.077 0.000 2.408 12 N HA 0.430 5.162 4.740 -0.013 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.217 3.960 -0.013 0.000 0.307 13 G HA3 0.265 4.217 3.960 -0.013 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 -0.821 114.873 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.470 4.470 -0.013 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.429 59.628 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 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.069 108.896 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.315 3.960 -0.013 0.000 0.201 15 G HA3 0.363 4.315 3.960 -0.013 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.016 45.170 45.100 0.090 0.000 0.815 15 G HN 0.194 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 0.640 4.972 4.340 -0.013 0.000 0.269 16 L C -0.355 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.606 54.840 -0.113 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.163 121.816 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.615 4.120 -0.013 0.000 0.292 17 V C -0.179 175.709 176.094 -0.344 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.803 33.051 31.823 -0.957 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.939 123.238 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.191 4.320 -0.013 0.000 0.259 18 K C -0.482 176.034 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.225 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.096 123.767 122.820 -0.248 0.000 2.593 19 A HA 0.960 5.272 4.320 -0.013 0.000 0.290 19 A C -0.580 176.943 177.584 -0.102 0.000 1.126 19 A CA -0.204 51.846 52.037 0.021 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 -1.322 107.493 108.800 0.025 0.000 2.352 20 G HA2 0.503 4.455 3.960 -0.013 0.000 0.283 20 G HA3 0.503 4.455 3.960 -0.013 0.000 0.283 20 G C -1.664 173.147 174.900 -0.148 0.000 1.308 20 G CA -0.750 44.316 45.100 -0.056 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.520 119.950 0.334 0.000 2.443 21 F HA 0.699 5.218 4.527 -0.014 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.066 41.145 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.981 124.925 122.820 0.207 0.000 2.520 22 A HA 0.463 4.774 4.320 -0.013 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.934 53.004 52.037 0.055 0.000 0.761 22 A CB -0.674 18.355 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.205 111.062 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.782 3.960 -0.013 0.000 0.202 23 G HA3 -0.169 3.782 3.960 -0.013 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 1.414 121.967 120.400 0.254 0.000 2.364 24 D HA 0.250 4.882 4.640 -0.013 0.000 0.236 24 D C 0.594 177.075 176.300 0.302 0.000 1.221 24 D CA 0.160 54.324 54.000 0.273 0.000 0.891 24 D CB 0.644 41.651 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.733 120.400 0.214 0.000 2.333 25 D HA 0.176 4.808 4.640 -0.013 0.000 0.208 25 D C 0.179 176.618 176.300 0.232 0.000 0.984 25 D CA 0.487 54.605 54.000 0.196 0.000 0.873 25 D CB 0.685 41.553 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.925 122.820 0.122 0.000 2.606 26 A HA 0.505 4.817 4.320 -0.013 0.000 0.293 26 A C -2.714 174.417 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.559 20.484 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.110 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.045 177.300 -0.709 0.000 1.193 27 P CA 0.102 62.267 63.100 -1.557 0.000 0.763 27 P CB 0.896 31.638 31.700 -1.596 0.000 0.810 28 R N 3.292 123.524 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.444 4.340 -0.013 0.000 0.223 28 R C 0.395 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.091 57.088 56.100 -0.171 0.000 0.985 28 R CB -0.306 29.999 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.448 122.260 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.948 4.320 -0.013 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.726 122.706 119.914 0.110 0.000 2.623 30 V HA 0.817 4.929 4.120 -0.013 0.000 0.304 30 V C -0.966 175.296 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.867 32.675 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.584 123.516 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.345 4.527 -0.014 0.000 0.309 31 F C -3.138 172.644 175.800 -0.030 0.000 1.132 31 F CA -2.417 55.573 58.000 -0.017 0.000 0.957 31 F CB 1.338 40.341 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.260 176.996 177.300 -0.074 0.000 1.209 32 P CA 0.013 63.108 63.100 -0.009 0.000 0.776 32 P CB 1.412 33.102 31.700 -0.018 0.000 0.876 33 S N 2.335 117.928 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.724 4.470 -0.013 0.000 0.195 33 S C 0.329 174.721 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.359 120.733 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.833 4.170 -0.013 0.000 0.310 34 I C -0.478 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.175 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.559 121.363 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.739 4.120 -0.013 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.128 111.918 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.657 3.960 -0.013 0.000 0.326 36 G HA3 0.705 4.657 3.960 -0.013 0.000 0.326 36 G C -0.826 174.111 174.900 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 2.274 122.796 120.500 0.037 0.000 2.435 37 R HA 0.437 4.769 4.340 -0.013 0.000 0.308 37 R C -2.454 173.868 176.300 0.036 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.890 32.191 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 -0.237 177.050 177.300 -0.022 0.000 1.199 38 P CA 0.124 63.255 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 2.027 122.484 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.263 4.340 -0.013 0.000 0.224 39 R C 0.242 176.232 176.300 -0.516 0.000 1.101 39 R CA 1.055 56.995 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.943 119.070 0.017 0.000 2.928 40 H HA 0.237 4.785 4.556 -0.014 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 1.114 121.000 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.919 4.340 -0.013 0.000 0.252 41 Q C 0.274 176.320 176.000 0.078 0.000 0.915 41 Q CA -0.097 55.757 55.803 0.086 0.000 0.915 41 Q CB 1.702 30.475 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.264 108.575 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.353 3.960 -0.013 0.000 0.293 42 G HA3 0.401 4.353 3.960 -0.013 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.123 45.007 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.791 117.151 119.914 0.047 0.000 3.130 43 V HA 0.901 5.013 4.120 -0.013 0.000 0.310 43 V C 0.015 176.138 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.006 33.852 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.474 121.110 119.600 0.061 0.000 2.291 44 M HA 0.459 4.931 4.480 -0.013 0.000 0.324 44 M C -0.039 176.283 176.300 0.035 0.000 1.148 44 M CA -0.655 54.673 55.300 0.047 0.000 1.104 44 M CB 1.334 33.970 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.514 122.443 119.914 0.025 0.000 2.434 45 V HA 0.256 4.368 4.120 -0.013 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.687 63.998 62.300 0.020 0.000 1.089 45 V CB -0.354 31.478 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.280 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.716 3.960 -0.013 0.000 0.235 46 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.235 46 G C -0.119 174.793 174.900 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 1.000 120.616 119.600 0.027 0.000 2.494 47 M HA 0.682 5.154 4.480 -0.013 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.494 55.811 55.300 0.028 0.000 0.982 47 M CB 1.422 34.049 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.101 108.706 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.272 3.960 -0.013 0.000 0.304 48 G HA3 0.320 4.272 3.960 -0.013 0.000 0.304 48 G C -0.814 174.088 174.900 0.003 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.206 120.007 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.404 4.340 -0.013 0.000 0.290 49 Q C -0.227 175.750 176.000 -0.037 0.000 1.049 49 Q CA 0.812 56.614 55.803 -0.001 0.000 0.923 49 Q CB 0.870 29.608 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.697 123.065 120.400 -0.054 0.000 2.345 50 K HA 0.090 4.402 4.320 -0.013 0.000 0.255 50 K C 0.432 176.956 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.168 0.000 0.801 50 K CB 1.310 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.405 120.721 120.400 -0.139 0.000 2.289 51 D HA -0.044 4.587 4.640 -0.013 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.345 54.294 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.395 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 4.996 4.470 -0.013 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.488 120.746 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.267 4.550 -0.011 0.000 0.347 53 Y C -0.549 175.266 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.871 121.750 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.908 4.120 -0.013 0.000 0.310 54 V C 0.318 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.320 32.915 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.933 112.667 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.274 55 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.078 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.578 120.978 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.742 4.640 -0.013 0.000 0.201 56 D C 2.197 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.316 55.313 54.000 -0.005 0.000 0.835 56 D CB -0.030 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 0.160 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.203 4.350 -0.013 0.000 0.195 57 E C 1.982 178.493 176.600 -0.149 0.000 0.990 57 E CA 0.647 57.023 56.400 -0.040 0.000 0.821 57 E CB 0.010 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 0.601 123.370 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.142 4.320 -0.013 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 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.788 120.534 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.216 4.340 -0.013 0.000 0.198 59 Q C 2.337 178.295 176.000 -0.070 0.000 0.971 59 Q CA 2.432 58.194 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.232 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.343 115.310 115.700 -0.078 0.000 2.399 60 S HA -0.124 4.338 4.470 -0.013 0.000 0.231 60 S C 1.260 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.160 59.315 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 1.249 121.546 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.544 4.320 -0.013 0.000 0.210 61 K C 1.687 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.106 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.263 4.340 -0.013 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.494 57.554 56.100 -0.067 0.000 0.981 62 R CB -0.612 29.664 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.455 111.236 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.219 63 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.928 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.181 118.389 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.653 4.170 -0.013 0.000 0.337 64 I C -0.150 175.985 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.586 121.805 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.975 4.340 -0.013 0.000 0.261 65 L C -0.282 176.579 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.986 54.840 -0.010 0.000 0.823 65 L CB 2.032 44.079 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.162 114.383 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.901 4.350 -0.013 0.000 0.290 66 T C -0.228 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.683 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.238 124.453 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.812 4.340 -0.013 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.323 54.496 54.840 -0.035 0.000 0.820 67 L CB 0.845 42.885 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.969 123.329 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.693 4.320 -0.013 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.651 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.252 34.739 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.226 122.471 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.714 4.550 -0.015 0.000 0.344 69 Y C -1.667 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.912 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.926 39.315 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 1.432 64.427 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.199 120.688 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.327 4.170 -0.013 0.000 0.280 71 I C 0.255 176.307 176.117 -0.109 0.000 1.027 71 I CA -0.570 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.250 39.173 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.022 126.148 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.526 4.350 -0.013 0.000 0.281 72 E C -0.398 176.135 176.600 -0.111 0.000 0.986 72 E CA -0.402 55.886 56.400 -0.187 0.000 0.796 72 E CB 0.534 30.147 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.234 121.274 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.328 4.556 -0.013 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.101 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.318 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.161 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.251 74 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.251 74 G C 0.276 175.201 174.900 0.042 0.000 0.998 74 G CA 0.277 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.626 122.215 120.570 0.032 0.000 2.385 75 I HA 0.440 4.602 4.170 -0.013 0.000 0.294 75 I C 0.982 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.598 59.705 61.300 0.005 0.000 1.265 75 I CB 1.259 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.630 126.078 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.186 4.170 -0.013 0.000 0.289 76 I C 1.313 177.140 176.117 -0.484 0.000 1.083 76 I CA 0.409 61.414 61.300 -0.492 0.000 1.372 76 I CB 0.525 37.941 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.381 4.350 -0.013 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.504 62.470 62.100 -0.223 0.000 1.125 77 T CB -0.064 68.729 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.161 118.337 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.961 4.740 -0.013 0.000 0.267 78 N C -0.597 174.733 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.221 0.000 0.918 78 N CB 0.742 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.687 4.660 -0.012 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.106 57.453 57.345 0.004 0.000 1.306 79 W CB 0.232 29.725 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.623 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.451 4.640 -0.013 0.000 0.199 80 D C 1.076 177.399 176.300 0.038 0.000 0.980 80 D CA 1.533 55.593 54.000 0.101 0.000 0.831 80 D CB -0.207 40.636 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.011 120.375 120.400 -0.023 0.000 2.264 81 D HA -0.106 4.526 4.640 -0.013 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.486 54.440 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.472 119.932 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.425 4.480 -0.013 0.000 0.264 82 M C 1.879 177.930 176.300 -0.416 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.149 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.100 nan 8.290 nan 0.000 0.422 83 E N -0.231 119.971 120.200 0.004 0.000 2.160 83 E HA -0.259 4.083 4.350 -0.013 0.000 0.195 83 E C 1.853 178.693 176.600 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 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.165 0.000 2.002 84 K HA -0.121 4.191 4.320 -0.013 0.000 0.209 84 K C 2.210 178.905 176.600 0.158 0.000 1.048 84 K CA 1.614 57.986 56.287 0.142 0.000 0.930 84 K CB -0.127 32.387 32.500 0.024 0.000 0.714 84 K HN 0.236 nan 8.250 nan 0.000 0.438 85 I N -0.306 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.876 4.170 -0.013 0.000 0.248 85 I C 2.083 178.251 176.117 0.086 0.000 1.115 85 I CA 0.951 62.257 61.300 0.010 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.845 122.155 121.300 0.017 0.000 2.355 86 W HA -0.204 4.448 4.660 -0.013 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.626 58.764 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.406 117.868 119.070 0.339 0.000 2.319 87 H HA -0.265 4.283 4.556 -0.014 0.000 0.297 87 H C 2.304 177.855 175.328 0.372 0.000 1.097 87 H CA 2.696 59.060 56.048 0.527 0.000 1.285 87 H CB -0.444 29.673 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.429 4.556 -0.013 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.345 58.521 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.415 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 -0.123 4.219 4.350 -0.013 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.481 63.544 62.100 -0.061 0.000 1.144 89 T CB -0.463 68.352 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.468 120.305 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.606 4.527 -0.013 0.000 0.295 90 F C 2.245 177.838 175.800 -0.344 0.000 1.120 90 F CA 0.394 58.157 58.000 -0.395 0.000 1.205 90 F CB -1.268 37.300 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.099 120.228 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.492 4.550 -0.014 0.000 0.293 91 Y C 1.828 177.694 175.900 -0.056 0.000 1.123 91 Y CA 1.262 59.353 58.100 -0.015 0.000 1.201 91 Y CB -0.869 37.559 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 4.682 4.740 -0.013 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 0.079 38.369 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.242 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.329 4.350 -0.013 0.000 0.191 93 E C 1.801 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.082 29.432 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.283 120.902 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.522 4.340 -0.013 0.000 0.223 94 L C 0.559 177.473 176.870 0.074 0.000 1.113 94 L CA -0.000 54.848 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 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.073 120.445 120.500 0.030 0.000 3.758 95 R HA -0.152 4.180 4.340 -0.013 0.000 0.299 95 R C -0.031 176.309 176.300 0.068 0.000 1.182 95 R CA 0.680 56.816 56.100 0.061 0.000 0.809 95 R CB -2.298 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 -2.987 116.934 119.914 0.011 0.000 2.973 96 V HA 0.843 4.955 4.120 -0.013 0.000 0.314 96 V C 0.654 176.692 176.094 -0.092 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.887 33.580 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.296 126.111 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.001 4.320 -0.013 0.000 0.298 97 A C -1.084 176.410 177.584 -0.150 0.000 1.208 97 A CA -1.575 50.438 52.037 -0.040 0.000 0.845 97 A CB 0.601 19.647 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.039 63.783 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.226 0.000 0.787 99 E N 1.068 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.200 4.350 -0.013 0.000 0.201 99 E C 1.072 177.638 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.086 56.400 -0.051 0.000 0.880 99 E CB -0.571 29.132 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.720 120.876 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.405 4.350 -0.013 0.000 0.211 100 E C -0.535 175.854 176.600 -0.353 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.122 29.468 29.700 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.955 4.556 -0.013 0.000 0.344 101 H C -2.580 172.599 175.328 -0.249 0.000 1.040 101 H CA -1.718 54.224 56.048 -0.177 0.000 1.216 101 H CB 2.312 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.100 62.706 63.100 -0.491 0.000 0.776 102 P CB 0.742 31.778 31.700 -1.106 0.000 0.881 103 T N 3.553 118.048 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.756 4.350 -0.013 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 0.221 69.043 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.461 126.879 121.223 0.325 0.000 2.264 104 L HA 0.628 4.960 4.340 -0.013 0.000 0.289 104 L C -1.041 175.887 176.870 0.097 0.000 1.044 104 L CA -0.540 54.457 54.840 0.261 0.000 0.807 104 L CB 0.318 42.432 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.543 124.815 121.223 0.082 0.000 2.331 105 L HA 0.688 5.020 4.340 -0.013 0.000 0.268 105 L C 0.121 177.015 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.182 44.243 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 0.646 4.988 4.350 -0.013 0.000 0.290 106 T C -0.723 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.193 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.081 121.301 120.200 0.033 0.000 2.393 107 E HA 0.733 5.075 4.350 -0.013 0.000 0.265 107 E C -0.607 175.998 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.675 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.994 123.820 122.820 0.009 0.000 2.287 108 A HA 0.382 4.694 4.320 -0.013 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.358 50.653 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.865 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.615 64.552 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.628 0.000 0.794 110 L N -2.400 118.798 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.606 4.340 -0.013 0.000 0.259 110 L C 0.255 177.150 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.405 41.671 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.297 121.022 118.700 0.042 0.000 2.440 111 N HA 0.084 4.816 4.740 -0.013 0.000 0.265 111 N C -2.308 173.258 175.510 0.093 0.000 1.239 111 N CA -1.020 52.076 53.050 0.076 0.000 0.909 111 N CB 0.593 39.128 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.010 nan 4.420 nan 0.000 0.261 112 P C 0.419 177.760 177.300 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 2.954 123.370 120.400 0.026 0.000 2.144 113 K HA -0.278 4.034 4.320 -0.013 0.000 0.209 113 K C 1.804 178.248 176.600 -0.260 0.000 1.047 113 K CA 2.073 58.266 56.287 -0.157 0.000 0.927 113 K CB -0.573 31.737 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.559 124.307 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.149 4.320 -0.013 0.000 0.218 114 A C 1.722 179.283 177.584 -0.038 0.000 1.169 114 A CA 1.597 53.581 52.037 -0.087 0.000 0.635 114 A CB -0.360 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.456 118.291 118.700 0.078 0.000 2.171 115 N HA -0.091 4.641 4.740 -0.013 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.055 4.277 4.340 -0.013 0.000 0.235 116 R C 1.454 177.818 176.300 0.108 0.000 1.131 116 R CA 1.308 57.500 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.043 120.185 120.200 0.047 0.000 2.110 117 E HA -0.218 4.124 4.350 -0.013 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.053 57.473 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.216 4.320 -0.013 0.000 0.205 118 K C 2.172 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.375 57.475 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.288 118.353 119.600 0.068 0.000 2.460 119 M HA -0.038 4.434 4.480 -0.013 0.000 0.263 119 M C 1.020 177.336 176.300 0.026 0.000 1.071 119 M CA 1.661 57.122 55.300 0.268 0.000 1.096 119 M CB -0.473 32.409 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.671 115.216 114.554 -0.015 0.000 2.894 120 T HA -0.098 4.244 4.350 -0.013 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.302 63.334 62.100 -0.114 0.000 1.141 120 T CB -0.217 68.648 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.973 120.756 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.213 4.340 -0.013 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.645 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.046 120.651 120.570 0.058 0.000 2.500 122 I HA -0.236 3.926 4.170 -0.013 0.000 0.252 122 I C 2.442 178.644 176.117 0.142 0.000 1.142 122 I CA 0.398 61.776 61.300 0.130 0.000 1.451 122 I CB -0.197 37.996 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 0.007 0.000 2.064 123 M HA -0.154 4.318 4.480 -0.013 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.434 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.599 120.484 119.950 -0.108 0.000 2.163 124 F HA -0.093 4.427 4.527 -0.013 0.000 0.297 124 F C 2.416 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.132 59.054 58.000 -0.129 0.000 1.290 124 F CB -0.708 38.035 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.038 119.274 120.200 0.186 0.000 2.250 125 E HA -0.067 4.275 4.350 -0.013 0.000 0.192 125 E C 1.940 178.583 176.600 0.072 0.000 0.986 125 E CA 1.453 57.950 56.400 0.163 0.000 0.849 125 E CB -0.068 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.460 112.089 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.431 4.350 -0.013 0.000 0.249 126 T C 1.284 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.094 68.603 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.855 119.950 0.099 0.000 2.717 127 F HA 0.399 4.918 4.527 -0.014 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.643 57.384 58.000 0.046 0.000 1.361 127 F CB -0.449 38.549 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.848 119.648 118.700 0.167 0.000 2.738 128 N HA -0.180 4.552 4.740 -0.013 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 -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.035 117.898 119.914 0.031 0.000 2.881 129 V HA 0.422 4.534 4.120 -0.013 0.000 0.303 129 V C -0.487 175.646 176.094 0.065 0.000 1.070 129 V CA -0.608 61.648 62.300 -0.073 0.000 1.074 129 V CB 0.861 32.541 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 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 2.123 65.245 63.100 0.036 0.000 0.853 130 P CB 0.285 31.936 31.700 -0.082 0.000 0.788 131 A N -1.397 121.473 122.820 0.083 0.000 2.612 131 A HA 0.738 5.050 4.320 -0.013 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.453 119.322 119.600 0.291 0.000 3.079 132 M HA 0.931 5.403 4.480 -0.013 0.000 0.277 132 M C -1.069 175.589 176.300 0.597 0.000 1.317 132 M CA -0.708 54.781 55.300 0.314 0.000 0.793 132 M CB 1.389 33.872 32.600 -0.196 0.000 1.690 132 M HN 1.185 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.629 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.190 4.550 -0.014 0.000 0.322 133 Y C -2.362 173.583 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.150 0.000 1.116 133 Y CB 1.680 40.184 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.706 125.377 119.914 -0.405 0.000 2.350 134 V HA 0.819 4.931 4.120 -0.013 0.000 0.285 134 V C 0.031 175.914 176.094 -0.353 0.000 1.014 134 V CA -0.207 61.953 62.300 -0.233 0.000 0.831 134 V CB 0.926 32.666 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.771 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.144 4.320 -0.013 0.000 0.302 135 A C -0.328 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.461 52.037 -0.045 0.000 0.823 135 A CB 0.540 19.577 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.217 121.760 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.223 4.170 -0.013 0.000 0.290 136 I C 1.433 177.526 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.281 61.300 -0.051 0.000 1.348 136 I CB 1.322 39.280 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.197 123.972 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.113 4.340 -0.013 0.000 0.202 137 Q C 2.230 178.219 176.000 -0.020 0.000 0.984 137 Q CA 1.998 57.789 55.803 -0.020 0.000 0.837 137 Q CB -0.271 28.459 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.441 123.232 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.116 4.320 -0.013 0.000 0.221 138 A C 2.330 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.655 53.672 52.037 -0.034 0.000 0.645 138 A CB -0.831 18.130 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.216 119.683 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.887 4.120 -0.013 0.000 0.248 139 V C 2.473 178.590 176.094 0.037 0.000 1.051 139 V CA 1.869 64.165 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.686 120.558 121.223 0.034 0.000 2.156 140 L HA -0.080 4.252 4.340 -0.013 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.097 55.982 54.840 0.075 0.000 0.770 140 L CB -0.561 41.513 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.204 115.937 115.700 0.054 0.000 2.368 141 S HA -0.163 4.299 4.470 -0.013 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.190 59.416 58.200 0.044 0.000 0.999 141 S CB -0.240 62.979 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.540 121.792 121.223 0.049 0.000 2.012 142 L HA -0.107 4.225 4.340 -0.013 0.000 0.210 142 L C 2.073 178.976 176.870 0.056 0.000 1.073 142 L CA 1.788 56.655 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.023 120.303 120.300 -0.034 0.000 2.242 143 Y HA -0.144 4.398 4.550 -0.014 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.276 59.352 58.100 -0.040 0.000 1.181 143 Y CB -0.584 37.845 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.962 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.204 4.320 -0.013 0.000 0.219 144 A C 2.118 179.604 177.584 -0.163 0.000 1.156 144 A CA 1.462 53.371 52.037 -0.213 0.000 0.671 144 A CB -1.025 17.940 19.000 -0.057 0.000 0.794 144 A HN 0.482 nan 8.150 nan 0.000 0.459 145 S N -1.823 113.809 115.700 -0.114 0.000 2.622 145 S HA 0.424 4.885 4.470 -0.013 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.543 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.392 111.087 108.800 -0.174 0.000 2.498 146 G HA2 -0.353 3.599 3.960 -0.013 0.000 0.229 146 G HA3 -0.353 3.599 3.960 -0.013 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.176 45.179 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.438 120.916 120.500 -0.036 0.000 2.574 147 R HA 0.666 4.998 4.340 -0.013 0.000 0.266 147 R C 1.115 177.448 176.300 0.056 0.000 1.157 147 R CA 0.600 56.704 56.100 0.006 0.000 1.187 147 R CB 0.347 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.501 nan 8.270 nan 0.000 0.600 148 T N -3.826 110.739 114.554 0.018 0.000 2.975 148 T HA 0.166 4.508 4.350 -0.013 0.000 0.261 148 T C 0.019 174.680 174.700 -0.066 0.000 0.984 148 T CA -0.193 61.907 62.100 0.001 0.000 0.911 148 T CB 0.396 69.251 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.115 115.619 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.092 4.350 -0.013 0.000 0.292 149 T C -0.143 174.538 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.835 70.581 68.868 -0.202 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.992 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.439 3.960 -0.013 0.000 0.294 150 G HA3 0.487 4.439 3.960 -0.013 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.435 120.995 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.816 4.170 -0.013 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 1.790 39.753 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.881 127.787 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.384 4.120 -0.013 0.000 0.278 152 V C -0.112 175.988 176.094 0.011 0.000 1.037 152 V CA -0.582 61.718 62.300 0.001 0.000 0.900 152 V CB 1.491 33.312 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.911 126.148 121.223 0.023 0.000 2.255 153 L HA 0.585 4.917 4.340 -0.013 0.000 0.289 153 L C -0.509 176.381 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.913 42.996 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.894 123.324 120.400 0.051 0.000 2.308 154 D HA 0.503 5.135 4.640 -0.013 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.865 42.702 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.682 5.144 4.470 -0.013 0.000 0.276 155 S C 0.003 174.603 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.733 63.929 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.689 111.496 108.800 0.011 0.000 3.387 156 G HA2 0.263 4.215 3.960 -0.013 0.000 0.194 156 G HA3 0.263 4.215 3.960 -0.013 0.000 0.194 156 G C 0.250 175.150 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.396 119.008 120.400 0.007 0.000 2.338 157 D HA 0.161 4.793 4.640 -0.013 0.000 0.224 157 D C 2.204 178.499 176.300 -0.008 0.000 0.967 157 D CA 1.337 55.336 54.000 -0.002 0.000 0.896 157 D CB 0.161 40.962 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.505 108.298 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.223 3.960 -0.013 0.000 0.206 158 G HA3 0.271 4.223 3.960 -0.013 0.000 0.206 158 G C 0.085 175.105 174.900 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 -1.445 118.532 119.914 0.105 0.000 2.914 159 V HA 0.788 4.900 4.120 -0.013 0.000 0.314 159 V C -0.600 175.464 176.094 -0.050 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.468 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 1.491 115.946 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.098 4.350 -0.013 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.124 0.000 1.010 160 T CB 1.184 69.988 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.668 119.717 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.061 4.556 -0.013 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.588 119.360 118.700 0.121 0.000 2.448 162 N HA 0.443 5.175 4.740 -0.013 0.000 0.279 162 N C -1.690 173.820 175.510 -0.001 0.000 1.025 162 N CA -0.499 52.571 53.050 0.034 0.000 0.898 162 N CB 2.344 40.831 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.148 123.042 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.571 4.120 -0.013 0.000 0.281 163 V C -2.363 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.469 33.225 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.072 63.121 63.100 -0.086 0.000 0.768 164 P CB 0.682 32.320 31.700 -0.103 0.000 0.856 165 I N 3.892 124.440 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.531 4.170 -0.013 0.000 0.291 165 I C -0.814 175.341 176.117 0.063 0.000 1.014 165 I CA -0.871 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.628 39.607 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.549 125.858 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.831 4.550 -0.014 0.000 0.331 166 Y C 0.359 176.312 175.900 0.088 0.000 0.962 166 Y CA -0.600 57.534 58.100 0.058 0.000 1.167 166 Y CB 0.904 39.414 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.270 124.213 120.200 -0.428 0.000 2.365 167 E HA -0.286 4.056 4.350 -0.013 0.000 0.237 167 E C 1.127 177.714 176.600 -0.021 0.000 1.238 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.718 167 E CB -1.387 28.178 29.700 -0.224 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.630 108.173 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.581 3.960 -0.013 0.000 0.226 168 G HA3 -0.371 3.581 3.960 -0.013 0.000 0.226 168 G C -0.124 174.833 174.900 0.095 0.000 0.996 168 G CA 0.099 45.218 45.100 0.032 0.000 0.626 168 G HN 0.362 nan 8.290 nan 0.000 0.509 169 Y N 2.773 123.088 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.219 4.550 -0.013 0.000 0.347 169 Y C 0.559 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.385 58.100 0.035 0.000 1.190 169 Y CB 0.452 38.949 38.460 0.062 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.032 129.614 122.820 -0.396 0.000 2.511 170 A HA 0.282 4.594 4.320 -0.013 0.000 0.242 170 A C -0.534 176.599 177.584 -0.752 0.000 1.069 170 A CA -0.348 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.820 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.553 4.340 -0.013 0.000 0.280 171 L C -1.019 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.542 0.000 0.909 171 L CB 0.921 42.776 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.988 178.149 177.300 -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 -1.720 117.337 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.013 4.556 -0.013 0.000 0.269 173 H C 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.827 56.868 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.586 4.320 -0.013 0.000 0.237 174 A C 0.870 178.369 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.298 19.157 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.333 122.814 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.227 4.170 -0.013 0.000 0.286 175 I C -0.093 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.030 61.300 -0.072 0.000 1.429 175 I CB 0.555 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.003 126.618 119.600 0.024 0.000 2.464 176 M HA 0.474 4.946 4.480 -0.013 0.000 0.308 176 M C -0.590 175.719 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.249 34.836 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.372 122.826 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.062 4.340 -0.013 0.000 0.301 177 R C -2.106 174.050 176.300 -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 31.811 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 4.718 4.340 -0.013 0.000 0.273 178 L C -1.194 175.530 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.709 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.847 126.082 120.400 -0.275 0.000 2.767 179 D HA 0.293 4.925 4.640 -0.013 0.000 0.231 179 D C -0.687 175.510 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.340 0.000 1.024 179 D CB -0.401 40.060 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.679 119.474 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.197 4.340 -0.013 0.000 0.267 180 L C -0.943 175.893 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.073 0.000 0.866 180 L CB 1.570 43.570 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.141 4.320 -0.013 0.000 0.282 181 A C 0.980 178.578 177.584 0.024 0.000 1.218 181 A CA -0.128 51.908 52.037 -0.001 0.000 0.703 181 A CB 0.038 19.042 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.220 182 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.367 46.501 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.416 120.920 120.500 0.007 0.000 2.062 183 R HA -0.062 4.270 4.340 -0.013 0.000 0.231 183 R C 2.200 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.836 57.925 56.100 -0.018 0.000 0.948 183 R CB -0.335 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.447 120.849 120.400 0.003 0.000 2.123 184 D HA -0.187 4.445 4.640 -0.013 0.000 0.196 184 D C 1.733 178.065 176.300 0.052 0.000 0.992 184 D CA 1.070 55.080 54.000 0.016 0.000 0.833 184 D CB -0.090 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 2.141 185 L HA -0.085 4.247 4.340 -0.013 0.000 0.209 185 L C 2.266 179.204 176.870 0.113 0.000 1.094 185 L CA 1.539 56.443 54.840 0.106 0.000 0.763 185 L CB -0.769 41.365 42.059 0.124 0.000 0.908 185 L HN 0.053 nan 8.230 nan 0.000 0.437 186 T N -1.408 113.183 114.554 0.062 0.000 2.942 186 T HA -0.098 4.244 4.350 -0.013 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.185 63.291 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.025 120.387 120.400 0.020 0.000 2.277 187 D HA 0.019 4.651 4.640 -0.013 0.000 0.208 187 D C 1.439 177.769 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 54.000 0.013 0.000 0.865 187 D CB -0.171 40.641 40.800 0.019 0.000 0.939 187 D HN 0.411 nan 8.370 nan 0.000 0.510 188 Y N 1.003 121.286 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.511 4.550 -0.010 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.664 58.754 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.253 121.387 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.148 4.340 -0.013 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.226 56.916 54.840 -0.249 0.000 0.747 189 L CB -1.077 40.897 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 4.172 4.480 -0.013 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.779 57.947 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.218 4.320 -0.013 0.000 0.208 191 K C 1.673 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.281 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.614 30.841 32.500 -0.075 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.055 4.107 4.170 -0.013 0.000 0.266 192 I C 1.657 177.712 176.117 -0.102 0.000 1.257 192 I CA 0.822 61.960 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.455 122.673 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.357 4.340 -0.013 0.000 0.211 193 L C 2.639 179.765 176.870 0.426 0.000 1.075 193 L CA 2.029 57.001 54.840 0.220 0.000 0.830 193 L CB -0.520 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.653 111.099 114.554 0.330 0.000 2.904 194 T HA -0.186 4.156 4.350 -0.013 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.269 63.510 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 0.629 120.838 120.200 0.015 0.000 2.204 195 E HA -0.107 4.235 4.350 -0.013 0.000 0.194 195 E C 2.316 178.866 176.600 -0.084 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 0.229 120.683 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.291 4.340 -0.013 0.000 0.199 196 R C 0.213 176.281 176.300 -0.387 0.000 1.018 196 R CA 0.960 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.240 30.033 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.440 109.036 108.800 -0.341 0.000 2.683 197 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.234 197 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.234 197 G C -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.379 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.424 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.371 4.550 -0.027 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.347 0.000 1.197 198 Y CA -1.308 56.638 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 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.399 0.000 2.720 199 S HA 0.588 5.050 4.470 -0.013 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 -0.402 0.000 1.019 199 S CB -0.034 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.420 124.382 119.950 0.019 0.000 2.307 200 F HA 0.303 4.836 4.527 0.010 0.000 0.369 200 F C 1.167 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.656 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 -1.526 118.426 119.914 0.063 0.000 2.484 201 V HA 0.091 4.203 4.120 -0.013 0.000 0.236 201 V C 1.143 177.265 176.094 0.047 0.000 1.062 201 V CA 0.686 63.008 62.300 0.037 0.000 1.081 201 V CB -0.908 30.911 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.263 112.316 114.554 0.041 0.000 2.788 202 T HA 0.159 4.501 4.350 -0.013 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.020 69.904 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.152 114.424 114.554 0.036 0.000 2.962 203 T HA 0.044 4.386 4.350 -0.013 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.031 63.152 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 0.460 123.304 122.820 0.040 0.000 2.206 204 A HA 0.089 4.401 4.320 -0.013 0.000 0.211 204 A C 2.115 179.743 177.584 0.072 0.000 1.158 204 A CA 0.645 52.710 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 -0.137 120.122 120.200 0.099 0.000 2.110 205 E HA -0.053 4.289 4.350 -0.013 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.890 57.403 56.400 0.188 0.000 0.840 205 E CB -0.558 29.275 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.100 4.340 -0.013 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.549 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.470 119.723 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.164 4.350 -0.013 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.567 57.956 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.473 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.095 120.640 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.029 4.170 -0.013 0.000 0.268 208 I C 1.998 177.985 176.117 -0.216 0.000 1.267 208 I CA 0.191 61.448 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.019 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 3.844 4.120 -0.013 0.000 0.250 209 V C 2.565 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.021 64.073 62.300 -0.413 0.000 1.064 209 V CB -0.578 30.905 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.039 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.163 4.340 -0.013 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 -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.141 120.485 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.557 4.640 -0.013 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.522 54.490 54.000 -0.054 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.740 121.123 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.948 4.170 -0.013 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.744 61.822 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.470 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.196 121.553 120.400 -0.071 0.000 2.034 213 K HA -0.286 4.026 4.320 -0.013 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.184 58.506 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.154 120.406 120.200 0.085 0.000 2.031 214 E HA -0.182 4.160 4.350 -0.013 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.515 57.963 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.359 120.826 120.400 0.112 0.000 2.025 215 K HA -0.049 4.263 4.320 -0.013 0.000 0.207 215 K C 2.143 178.860 176.600 0.194 0.000 1.049 215 K CA 0.971 57.348 56.287 0.150 0.000 0.933 215 K CB 0.027 32.635 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.254 121.576 121.223 0.164 0.000 2.513 216 L HA 0.103 4.434 4.340 -0.013 0.000 0.222 216 L C 0.849 177.838 176.870 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 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.074 119.300 0.279 0.000 2.644 217 C HA 0.268 4.720 4.460 -0.013 0.000 0.417 217 C C -0.009 175.383 174.990 0.670 0.000 1.304 217 C CA -0.132 59.109 59.018 0.372 0.000 2.035 217 C CB -0.394 27.507 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.617 121.045 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.126 4.550 -0.012 0.000 0.347 218 Y C -0.065 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.123 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.484 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.727 122.777 119.914 0.227 0.000 2.349 219 V HA 0.670 4.781 4.120 -0.013 0.000 0.284 219 V C -0.085 175.832 176.094 -0.295 0.000 1.014 219 V CA -1.059 61.327 62.300 0.143 0.000 0.826 219 V CB 0.863 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 6.051 128.386 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.117 4.320 -0.013 0.000 0.269 220 A C -0.140 176.742 177.584 -1.171 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.895 0.000 0.800 220 A CB 0.447 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 -0.100 120.758 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.981 4.340 -0.013 0.000 0.284 221 L C -0.029 176.621 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.600 42.489 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.782 122.007 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.374 4.640 -0.013 0.000 0.239 222 D C 0.138 176.350 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.645 40.076 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.698 120.543 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.553 4.527 -0.014 0.000 0.298 223 F C 2.243 177.999 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.256 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.370 120.640 120.200 0.118 0.000 2.001 224 E HA -0.205 4.137 4.350 -0.013 0.000 0.195 224 E C 0.819 177.454 176.600 0.058 0.000 1.002 224 E CA 1.254 57.703 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.818 119.525 118.700 0.011 0.000 2.597 225 N HA -0.012 4.720 4.740 -0.013 0.000 0.269 225 N C 0.080 175.576 175.510 -0.025 0.000 1.204 225 N CA 0.179 53.230 53.050 0.003 0.000 0.947 225 N CB 0.906 39.386 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.551 4.350 -0.013 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.512 120.265 119.600 0.256 0.000 2.099 227 M HA 0.054 4.526 4.480 -0.013 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.672 57.173 55.300 0.336 0.000 1.124 227 M CB -1.250 31.507 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.485 123.374 122.820 0.114 0.000 1.917 228 A HA -0.188 4.124 4.320 -0.013 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.627 54.708 52.037 0.072 0.000 0.633 228 A CB -1.328 17.700 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.417 115.014 114.554 0.073 0.000 2.746 229 T HA -0.028 4.314 4.350 -0.013 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.594 63.735 62.100 0.069 0.000 1.142 229 T CB -0.606 68.295 68.868 0.055 0.000 0.866 229 T HN 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.804 124.714 122.820 0.151 0.000 1.917 230 A HA 0.069 4.381 4.320 -0.013 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.015 54.141 52.037 0.149 0.000 0.633 230 A CB -1.248 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.643 122.221 122.820 0.073 0.000 1.877 231 A HA -0.056 4.256 4.320 -0.013 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 54.039 52.037 0.046 0.000 0.620 231 A CB -0.905 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.135 115.588 115.700 0.037 0.000 2.442 232 S HA -0.004 4.458 4.470 -0.013 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.930 117.652 115.700 0.037 0.000 3.310 233 S HA -0.120 4.342 4.470 -0.013 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.914 62.302 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.684 117.407 115.700 0.039 0.000 2.671 234 S HA 0.644 5.106 4.470 -0.013 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 1.115 64.338 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.494 116.212 115.700 0.030 0.000 3.456 235 S HA 0.189 4.651 4.470 -0.013 0.000 0.229 235 S C 0.977 175.595 174.600 0.030 0.000 1.416 235 S CA -0.389 57.828 58.200 0.027 0.000 1.197 235 S CB -1.285 61.929 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.115 119.131 121.223 0.040 0.000 2.354 236 L HA 0.393 4.725 4.340 -0.013 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.468 120.200 0.027 0.000 2.459 237 E HA 0.027 4.369 4.350 -0.013 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.652 57.063 56.400 0.018 0.000 0.957 237 E CB 0.632 30.348 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.714 121.122 120.400 0.012 0.000 2.656 238 K HA 0.199 4.511 4.320 -0.013 0.000 0.253 238 K C -1.319 175.312 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.600 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.983 118.718 115.700 0.058 0.000 2.475 239 S HA 0.365 4.826 4.470 -0.013 0.000 0.281 239 S C -1.339 173.323 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.363 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.956 4.550 -0.019 0.000 0.337 240 Y C -0.014 175.877 175.900 -0.016 0.000 1.039 240 Y CA -0.901 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.598 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.631 4.350 -0.013 0.000 0.284 241 E C -0.932 175.577 176.600 -0.152 0.000 1.016 241 E CA -0.536 55.769 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.986 127.248 121.223 0.064 0.000 2.416 242 L HA 0.103 4.435 4.340 -0.013 0.000 0.212 242 L C -1.441 175.475 176.870 0.076 0.000 1.200 242 L CA -0.611 54.322 54.840 0.155 0.000 0.841 242 L CB -0.126 42.004 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 -0.540 176.771 177.300 0.018 0.000 1.148 243 P CA 1.261 64.389 63.100 0.046 0.000 0.828 243 P CB -0.133 31.597 31.700 0.050 0.000 0.783 244 D N -2.222 118.189 120.400 0.018 0.000 2.560 244 D HA 0.102 4.734 4.640 -0.013 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.207 53.796 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 -0.035 nan 8.370 nan 0.000 0.607 245 G N -0.884 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.215 245 G HA3 -0.231 3.721 3.960 -0.013 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 1.300 121.103 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.232 4.340 -0.013 0.000 0.323 246 Q C 0.571 176.580 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.059 27.680 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.303 121.228 119.914 0.018 0.000 2.409 247 V HA 0.186 4.298 4.120 -0.013 0.000 0.270 247 V C 0.617 176.732 176.094 0.036 0.000 1.019 247 V CA -0.291 62.026 62.300 0.027 0.000 1.066 247 V CB 0.089 31.925 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.661 125.243 120.570 0.019 0.000 2.440 248 I HA 0.505 4.667 4.170 -0.013 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.288 61.544 61.300 -0.074 0.000 1.306 248 I CB 1.798 39.642 38.000 -0.262 0.000 1.407 248 I HN 0.834 nan 8.210 nan 0.000 0.501 249 T N 7.161 121.797 114.554 0.136 0.000 2.823 249 T HA 0.664 5.006 4.350 -0.013 0.000 0.279 249 T C -0.794 174.002 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.138 0.000 0.994 249 T CB 0.551 69.496 68.868 0.130 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 4.596 4.170 -0.013 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.054 61.300 0.046 0.000 1.071 250 I CB 1.862 39.865 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.932 3.960 -0.013 0.000 0.217 251 G HA3 -0.020 3.932 3.960 -0.013 0.000 0.217 251 G C 0.906 175.775 174.900 -0.051 0.000 1.251 251 G CA 0.347 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.319 119.952 118.700 -0.111 0.000 2.176 252 N HA -0.020 4.712 4.740 -0.013 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 38.149 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 -0.337 4.005 4.350 -0.013 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.030 57.247 56.400 -0.304 0.000 0.823 253 E CB -0.587 29.004 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.105 4.340 -0.013 0.000 0.259 254 R C 2.128 178.484 176.300 0.095 0.000 1.154 254 R CA 2.538 58.603 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 -2.209 117.845 119.950 0.173 0.000 2.724 255 F HA 0.369 4.890 4.527 -0.011 0.000 0.306 255 F C 1.478 177.370 175.800 0.153 0.000 1.100 255 F CA -0.580 57.613 58.000 0.321 0.000 1.255 255 F CB -0.203 39.135 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 4.243 4.340 -0.013 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 0.105 0.000 0.989 256 R CB -1.071 29.210 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.428 120.842 119.300 0.189 0.000 2.508 257 C HA 0.045 4.497 4.460 -0.013 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.491 59.643 59.018 0.223 0.000 1.706 257 C CB -0.828 26.958 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.143 64.090 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.717 119.322 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.200 4.350 -0.013 0.000 0.199 259 E C 1.090 177.262 176.600 -0.713 0.000 1.008 259 E CA 1.114 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 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.025 114.554 -0.610 0.000 2.788 260 T HA -0.126 4.216 4.350 -0.013 0.000 0.268 260 T C 1.776 176.200 174.700 -0.461 0.000 1.044 260 T CA 0.753 62.468 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.456 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.688 121.223 -0.420 0.000 2.187 261 L HA -0.070 4.262 4.340 -0.013 0.000 0.213 261 L C 1.960 178.465 176.870 -0.608 0.000 1.100 261 L CA 1.283 55.826 54.840 -0.495 0.000 0.765 261 L CB -0.490 41.219 42.059 -0.584 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.057 118.840 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.588 4.527 -0.014 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.076 119.783 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.609 4.340 -0.013 0.000 0.255 263 Q C -2.150 173.675 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.608 30.092 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.133 nan 4.420 nan 0.000 0.229 264 P C 0.761 178.025 177.300 -0.060 0.000 1.160 264 P CA 0.795 63.816 63.100 -0.131 0.000 0.777 264 P CB 0.415 32.057 31.700 -0.098 0.000 0.814 265 S N -1.524 114.180 115.700 0.006 0.000 2.440 265 S HA -0.166 4.296 4.470 -0.013 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.929 59.176 58.200 0.078 0.000 0.972 265 S CB -1.574 61.687 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.218 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.709 4.527 -0.014 0.000 0.300 266 F C 1.641 177.299 175.800 -0.236 0.000 1.083 266 F CA -0.240 57.640 58.000 -0.201 0.000 1.395 266 F CB -0.489 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.207 116.345 120.570 -0.029 0.000 3.658 267 I HA 0.544 4.706 4.170 -0.013 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.093 61.363 61.300 -0.050 0.000 1.078 267 I CB 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.026 nan 8.210 nan 0.000 0.495 268 G N 1.833 110.637 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.263 268 G HA3 -0.269 3.683 3.960 -0.013 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 -0.105 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.774 4.480 -0.013 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.510 54.770 55.300 -0.034 0.000 1.069 269 M CB 1.179 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.376 4.350 -0.013 0.000 0.194 270 E C 0.661 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -0.038 0.000 2.580 271 S HA 0.367 4.829 4.470 -0.013 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.290 57.882 58.200 -0.048 0.000 1.008 271 S CB 1.339 64.498 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.390 124.179 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.976 4.320 -0.013 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.585 18.378 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.363 107.371 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.420 3.960 -0.013 0.000 0.332 273 G HA3 0.468 4.420 3.960 -0.013 0.000 0.332 273 G C 0.659 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.384 3.778 4.170 -0.013 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.546 63.825 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.565 118.626 119.070 0.202 0.000 2.395 275 H HA -0.015 4.533 4.556 -0.014 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.502 57.676 56.048 0.210 0.000 1.356 275 H CB -0.761 29.150 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.399 120.184 120.200 -0.691 0.000 2.107 276 E HA -0.071 4.270 4.350 -0.013 0.000 0.191 276 E C 1.950 178.527 176.600 -0.038 0.000 0.982 276 E CA 1.291 57.520 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.232 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.248 4.350 -0.013 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.372 63.457 62.100 -0.025 0.000 1.139 277 T CB -0.230 68.603 68.868 -0.059 0.000 0.874 277 T HN 0.149 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 4.178 4.350 -0.013 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.542 63.675 62.100 0.055 0.000 1.151 278 T CB -0.480 68.456 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.983 122.284 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.436 4.550 -0.014 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.521 59.634 58.100 0.022 0.000 1.147 279 Y CB -0.545 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 -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.543 4.740 -0.013 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.012 54.064 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 0.639 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.420 4.470 -0.013 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.307 120.733 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.040 4.170 -0.013 0.000 0.242 282 I C 1.835 177.766 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.147 61.300 -0.335 0.000 1.368 282 I CB -0.185 37.475 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.176 119.547 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.445 4.480 -0.013 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.088 56.237 55.300 -0.251 0.000 1.034 283 M CB -0.376 32.045 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.663 118.680 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.499 4.320 -0.013 0.000 0.195 284 K C -0.080 176.531 176.600 0.019 0.000 1.031 284 K CA -0.023 56.249 56.287 -0.023 0.000 1.079 284 K CB 0.477 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.197 120.483 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.642 4.460 -0.013 0.000 0.370 285 C C 0.405 175.391 174.990 -0.006 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.047 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 4.696 4.640 -0.013 0.000 0.238 286 D C 0.860 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.056 53.924 54.000 -0.033 0.000 0.884 286 D CB 0.489 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.177 122.735 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.953 4.170 -0.013 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.251 62.551 61.300 -0.000 0.000 1.363 287 I CB -0.546 37.456 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.879 121.277 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.579 4.640 -0.013 0.000 0.205 288 D C 2.202 178.517 176.300 0.026 0.000 0.970 288 D CA 1.566 55.572 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.908 118.663 120.570 0.002 0.000 3.603 289 I HA 0.083 4.245 4.170 -0.013 0.000 0.297 289 I C 1.866 178.022 176.117 0.065 0.000 1.269 289 I CA 0.032 61.365 61.300 0.055 0.000 1.361 289 I CB 0.066 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.058 120.500 0.040 0.000 2.152 290 R HA -0.097 4.235 4.340 -0.013 0.000 0.232 290 R C 2.084 178.485 176.300 0.168 0.000 1.117 290 R CA 1.347 57.469 56.100 0.037 0.000 0.981 290 R CB -0.448 29.894 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.843 121.348 120.400 0.175 0.000 2.211 291 K HA -0.122 4.190 4.320 -0.013 0.000 0.203 291 K C 0.913 177.618 176.600 0.176 0.000 1.050 291 K CA 1.369 57.779 56.287 0.206 0.000 0.945 291 K CB -0.070 32.506 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.372 121.850 120.400 0.130 0.000 2.084 292 D HA -0.074 4.558 4.640 -0.013 0.000 0.196 292 D C 2.088 178.435 176.300 0.077 0.000 0.985 292 D CA 0.811 54.873 54.000 0.104 0.000 0.826 292 D CB -0.127 40.748 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.038 0.000 2.043 293 L HA -0.206 4.126 4.340 -0.013 0.000 0.212 293 L C 2.324 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.039 0.000 0.752 293 L CB -1.215 40.765 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.744 119.578 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.464 4.550 -0.014 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.954 59.079 58.100 0.041 0.000 1.202 294 Y CB -0.529 37.957 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.744 122.190 122.820 0.189 0.000 2.337 295 A HA 0.134 4.446 4.320 -0.013 0.000 0.227 295 A C 0.390 178.021 177.584 0.077 0.000 1.259 295 A CA 0.137 52.245 52.037 0.117 0.000 0.870 295 A CB -0.380 18.673 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.529 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.800 4.740 -0.013 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 0.390 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.310 118.700 0.044 0.000 2.469 297 N HA 0.216 4.948 4.740 -0.013 0.000 0.239 297 N C -0.746 174.785 175.510 0.034 0.000 1.053 297 N CA -0.122 52.952 53.050 0.041 0.000 0.937 297 N CB 0.951 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.944 123.871 119.914 0.022 0.000 2.481 298 V HA 0.354 4.466 4.120 -0.013 0.000 0.286 298 V C 0.181 176.286 176.094 0.019 0.000 1.042 298 V CA -0.487 61.824 62.300 0.017 0.000 0.928 298 V CB 1.415 33.244 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.645 124.256 119.600 0.018 0.000 2.336 299 M HA 0.577 5.049 4.480 -0.013 0.000 0.342 299 M C -0.199 176.104 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.835 34.447 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.143 117.846 115.700 0.005 0.000 2.579 300 S HA 1.016 5.478 4.470 -0.013 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.014 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.185 108.598 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.358 3.960 -0.013 0.000 0.686 301 G HA3 0.406 4.358 3.960 -0.013 0.000 0.686 301 G C 0.624 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.310 108.429 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.890 3.960 -0.013 0.000 0.219 302 G HA3 -0.062 3.890 3.960 -0.013 0.000 0.219 302 G C 1.739 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.537 114.985 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.339 4.350 -0.013 0.000 0.260 303 T C 2.374 176.920 174.700 -0.257 0.000 1.139 303 T CA 1.550 63.505 62.100 -0.241 0.000 1.085 303 T CB -0.219 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.822 113.635 114.554 -0.161 0.000 3.188 304 T HA 0.219 4.561 4.350 -0.013 0.000 0.250 304 T C 1.612 176.245 174.700 -0.112 0.000 1.077 304 T CA -0.139 61.917 62.100 -0.072 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.263 119.705 119.600 -0.263 0.000 2.514 305 M HA 0.219 4.691 4.480 -0.013 0.000 0.258 305 M C -0.327 175.870 176.300 -0.171 0.000 1.119 305 M CA 0.093 55.264 55.300 -0.215 0.000 1.111 305 M CB -0.716 31.739 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.156 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.535 4.550 -0.014 0.000 0.352 306 Y C -1.786 174.087 175.900 -0.044 0.000 1.298 306 Y CA -1.711 56.402 58.100 0.022 0.000 1.634 306 Y CB -1.356 37.154 38.460 0.084 0.000 1.214 306 Y HN 0.105 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.586 64.581 63.100 -0.175 0.000 0.763 307 P CB 0.543 31.988 31.700 -0.425 0.000 0.806 308 G N 2.303 111.033 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.248 308 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.248 308 G C 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.090 120.509 120.570 0.047 0.000 2.406 309 I HA 0.271 4.433 4.170 -0.013 0.000 0.249 309 I C 2.712 178.904 176.117 0.125 0.000 1.122 309 I CA 2.051 63.445 61.300 0.157 0.000 1.431 309 I CB -0.108 38.006 38.000 0.190 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.313 123.166 122.820 0.055 0.000 1.872 310 A HA -0.187 4.125 4.320 -0.013 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 -0.744 18.264 19.000 0.015 0.000 0.826 310 A HN 0.445 nan 8.150 nan 0.000 0.442 311 D N -0.524 119.856 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.486 4.640 -0.013 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.883 54.842 54.000 -0.067 0.000 0.830 311 D CB -0.328 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.216 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.286 4.340 -0.013 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.636 56.100 -0.265 0.000 0.952 312 R CB -0.423 29.638 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.602 120.195 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.335 4.480 -0.013 0.000 0.264 313 M C 2.062 178.395 176.300 0.054 0.000 1.063 313 M CA 1.279 56.633 55.300 0.089 0.000 1.114 313 M CB -0.679 32.028 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.379 120.189 119.800 0.016 0.000 2.030 314 Q HA -0.168 4.164 4.340 -0.013 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.395 57.206 55.803 0.012 0.000 0.843 314 Q CB -0.088 28.644 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.435 120.801 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.284 4.320 -0.013 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.607 56.287 -0.078 0.000 0.966 315 K CB 0.177 32.609 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.863 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.248 4.350 -0.013 0.000 0.190 316 E C 1.997 178.615 176.600 0.029 0.000 0.982 316 E CA 0.968 57.304 56.400 -0.107 0.000 0.803 316 E CB 0.054 29.648 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.168 119.459 120.570 0.096 0.000 3.030 317 I HA -0.039 4.123 4.170 -0.013 0.000 0.270 317 I C 2.192 178.364 176.117 0.092 0.000 1.211 317 I CA 0.941 62.340 61.300 0.164 0.000 1.479 317 I CB -0.528 37.642 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.930 115.502 114.554 0.030 0.000 2.684 318 T HA -0.111 4.231 4.350 -0.013 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.467 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.793 4.320 -0.013 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.307 52.316 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 -2.182 119.006 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.681 4.340 -0.013 0.000 0.246 320 L C 1.172 178.018 176.870 -0.040 0.000 1.100 320 L CA 0.224 54.967 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.089 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.882 123.733 122.820 0.052 0.000 2.340 321 A HA 0.514 4.826 4.320 -0.013 0.000 0.268 321 A C -2.324 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.079 50.966 52.037 0.014 0.000 0.803 321 A CB -0.326 18.463 19.000 -0.350 0.000 1.043 321 A HN -0.030 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 1.418 117.088 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.317 4.470 -0.013 0.000 0.243 323 S C 1.578 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.766 59.934 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 -0.987 113.540 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.494 4.350 -0.013 0.000 0.266 324 T C 0.414 175.087 174.700 -0.046 0.000 1.145 324 T CA 0.372 62.452 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.629 121.174 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.920 4.480 -0.013 0.000 0.329 325 M C -0.340 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.904 54.319 55.300 -0.128 0.000 1.053 325 M CB 1.585 33.992 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.174 123.543 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.803 4.320 -0.013 0.000 0.270 326 K C -1.456 175.152 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.749 124.326 120.570 0.012 0.000 2.488 327 I HA 0.338 4.500 4.170 -0.013 0.000 0.299 327 I C -0.522 175.640 176.117 0.075 0.000 0.984 327 I CA -0.166 61.177 61.300 0.072 0.000 1.250 327 I CB 1.459 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 6.412 126.871 120.400 0.097 0.000 2.635 328 K HA 0.392 4.704 4.320 -0.013 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.869 33.400 32.500 0.052 0.000 1.289 328 K HN 0.337 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.661 120.570 0.054 0.000 2.287 329 I HA 0.249 4.411 4.170 -0.013 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.069 329 I CA -0.743 60.587 61.300 0.051 0.000 1.237 329 I CB -0.011 38.023 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.291 125.878 120.570 0.028 0.000 2.371 330 I HA 0.443 4.605 4.170 -0.013 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.164 61.474 61.300 0.015 0.000 1.345 330 I CB 1.329 39.336 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.736 130.559 122.820 0.006 0.000 2.702 331 A HA 0.747 5.059 4.320 -0.013 0.000 0.305 331 A C -2.550 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.814 52.037 -0.001 0.000 0.745 331 A CB -0.185 18.816 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 -1.735 175.549 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.861 63.100 -0.016 0.000 0.795 332 P CB 0.840 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 1.473 64.553 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.808 31.700 -0.019 0.000 0.790 334 E N 0.673 120.856 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.268 4.350 -0.013 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 2.333 122.788 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.036 4.340 -0.013 0.000 0.253 335 R C 1.547 177.774 176.300 -0.123 0.000 1.172 335 R CA 1.905 57.962 56.100 -0.072 0.000 0.994 335 R CB -0.780 29.484 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.607 119.637 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.186 4.320 -0.013 0.000 0.201 336 K C 0.185 176.560 176.600 -0.375 0.000 1.046 336 K CA 1.179 57.250 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.779 121.098 120.300 0.032 0.000 2.696 337 Y HA 0.351 4.893 4.550 -0.014 0.000 0.260 337 Y C 1.502 177.483 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.795 58.100 0.091 0.000 1.189 337 Y CB 0.413 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 4.270 4.470 -0.013 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.917 60.187 58.200 0.116 0.000 1.042 338 S CB -0.440 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.042 119.952 119.914 0.133 0.000 2.250 339 V HA -0.258 3.854 4.120 -0.013 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.230 64.598 62.300 0.112 0.000 1.030 339 V CB -0.728 31.166 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.080 121.419 121.300 0.065 0.000 2.381 340 W HA -0.092 4.560 4.660 -0.013 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.550 58.917 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 0.244 0.000 2.315 341 I HA -0.161 4.001 4.170 -0.013 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.443 62.826 61.300 0.139 0.000 1.404 341 I CB -1.176 36.954 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.463 109.250 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.219 342 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.102 108.776 108.800 -0.211 0.000 2.408 343 G HA2 -0.101 3.851 3.960 -0.013 0.000 0.215 343 G HA3 -0.101 3.851 3.960 -0.013 0.000 0.215 343 G C 2.015 176.655 174.900 -0.434 0.000 1.156 343 G CA 1.321 46.215 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.049 115.417 115.700 -0.553 0.000 2.368 344 S HA -0.057 4.405 4.470 -0.013 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.007 58.928 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.302 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.003 4.170 -0.013 0.000 0.236 345 I C 2.321 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.110 62.371 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.107 122.290 121.223 -0.066 0.000 2.013 346 L HA -0.220 4.112 4.340 -0.013 0.000 0.212 346 L C 2.381 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.371 57.032 54.840 -0.300 0.000 0.753 346 L CB -0.697 41.081 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.464 120.982 122.820 -0.623 0.000 2.067 347 A HA -0.068 4.244 4.320 -0.013 0.000 0.217 347 A C 2.324 179.870 177.584 -0.063 0.000 1.156 347 A CA 1.236 52.947 52.037 -0.544 0.000 0.683 347 A CB -0.755 18.089 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.673 4.470 -0.013 0.000 0.220 348 S C 0.722 175.357 174.600 0.058 0.000 0.997 348 S CA -0.299 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.081 124.317 121.223 0.022 0.000 2.514 349 L HA 0.109 4.441 4.340 -0.013 0.000 0.280 349 L C 1.344 178.275 176.870 0.102 0.000 1.223 349 L CA 0.452 55.324 54.840 0.053 0.000 0.864 349 L CB 0.350 42.431 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.591 117.337 115.700 0.077 0.000 2.383 350 S HA -0.158 4.304 4.470 -0.013 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.886 60.128 58.200 0.070 0.000 1.002 350 S CB -0.277 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.762 113.830 114.554 0.063 0.000 3.107 351 T HA 0.258 4.599 4.350 -0.013 0.000 0.249 351 T C 1.063 175.772 174.700 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 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.814 121.684 119.950 -0.133 0.000 2.615 352 F HA 0.223 4.742 4.527 -0.013 0.000 0.297 352 F C 2.402 178.039 175.800 -0.272 0.000 1.124 352 F CA 0.110 57.935 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.645 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.109 4.340 -0.013 0.000 0.206 353 Q C 1.775 177.780 176.000 0.009 0.000 0.987 353 Q CA 1.870 57.768 55.803 0.159 0.000 0.858 353 Q CB -0.253 28.585 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.989 118.744 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.264 4.340 -0.013 0.000 0.212 354 Q C 1.073 176.939 176.000 -0.224 0.000 0.970 354 Q CA 0.594 56.328 55.803 -0.115 0.000 0.941 354 Q CB -0.175 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.354 nan 8.270 nan 0.000 0.518 355 M N -1.312 117.967 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.669 4.480 -0.013 0.000 0.247 355 M C -0.439 175.570 176.300 -0.484 0.000 1.104 355 M CA -0.165 54.795 55.300 -0.567 0.000 1.030 355 M CB 0.178 32.284 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.954 122.962 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.663 4.660 -0.014 0.000 0.335 356 W C -0.049 176.491 176.519 0.035 0.000 1.382 356 W CA -0.542 56.710 57.345 -0.154 0.000 1.305 356 W CB 0.077 29.484 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.678 125.524 120.570 0.460 0.000 2.436 357 I HA 0.010 4.172 4.170 -0.013 0.000 0.289 357 I C 1.035 177.400 176.117 0.413 0.000 1.083 357 I CA -0.282 61.241 61.300 0.373 0.000 1.372 357 I CB -0.738 37.501 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.200 0.000 2.918 358 T HA 0.310 4.652 4.350 -0.013 0.000 0.283 358 T C 1.193 175.804 174.700 -0.148 0.000 1.001 358 T CA -0.833 61.327 62.100 0.100 0.000 1.041 358 T CB 1.363 70.256 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.561 120.818 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.102 4.320 -0.013 0.000 0.205 359 K C 2.039 178.526 176.600 -0.187 0.000 1.045 359 K CA 1.292 57.354 56.287 -0.375 0.000 0.931 359 K CB -0.556 31.861 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.155 120.894 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.154 4.340 -0.013 0.000 0.202 360 Q C 1.948 177.905 176.000 -0.070 0.000 0.985 360 Q CA 1.973 57.736 55.803 -0.067 0.000 0.839 360 Q CB -0.207 28.509 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.801 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.108 4.350 -0.013 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.856 58.246 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 1.679 121.825 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.334 4.550 -0.013 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.793 58.100 -0.277 0.000 1.121 362 Y CB -0.337 37.720 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.067 120.304 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.449 4.640 -0.013 0.000 0.207 363 D C 1.738 177.900 176.300 -0.230 0.000 0.983 363 D CA 1.688 55.522 54.000 -0.276 0.000 0.878 363 D CB -0.085 40.636 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.521 119.574 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.490 4.350 -0.013 0.000 0.192 364 E C 1.622 178.150 176.600 -0.119 0.000 0.973 364 E CA 0.370 56.696 56.400 -0.123 0.000 0.851 364 E CB 0.400 30.053 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 4.800 4.320 -0.013 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.535 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 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.364 108.305 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.812 3.960 -0.013 0.000 0.628 366 G HA3 -0.140 3.812 3.960 -0.013 0.000 0.628 366 G C -1.609 173.330 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.015 179.471 177.300 0.261 0.000 1.144 367 P CA 1.573 64.923 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.303 0.000 0.771 368 S N -0.642 115.166 115.700 0.180 0.000 2.374 368 S HA -0.218 4.244 4.470 -0.013 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.127 59.430 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 0.940 121.603 120.570 0.156 0.000 2.113 369 I HA -0.156 4.006 4.170 -0.013 0.000 0.242 369 I C 2.177 178.373 176.117 0.130 0.000 1.057 369 I CA 1.612 62.992 61.300 0.133 0.000 1.314 369 I CB -0.596 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 -0.487 119.533 119.914 0.176 0.000 2.951 370 V HA -0.192 3.920 4.120 -0.013 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.654 64.029 62.300 0.126 0.000 1.109 370 V CB -0.887 31.035 31.823 0.165 0.000 0.724 370 V HN 0.725 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 4.533 4.556 -0.014 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.546 57.615 56.048 0.035 0.000 1.309 371 H CB -0.164 29.627 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 4.332 4.340 -0.013 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535