REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1o1g_1_Z DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.116 4.350 0.003 0.000 0.222 2 E C 1.031 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.150 118.213 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.654 4.640 0.003 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.138 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.228 40.800 -0.145 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.124 4.350 0.003 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.189 58.629 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.978 112.609 114.554 0.056 0.000 2.851 5 T HA -0.034 4.318 4.350 0.003 0.000 0.262 5 T C 1.970 176.766 174.700 0.158 0.000 1.043 5 T CA 1.442 63.580 62.100 0.063 0.000 1.140 5 T CB -0.625 68.245 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.858 114.554 0.139 0.000 3.035 6 T HA 0.386 4.737 4.350 0.003 0.000 0.268 6 T C 1.033 175.916 174.700 0.304 0.000 1.109 6 T CA 0.505 62.734 62.100 0.214 0.000 1.119 6 T CB -0.460 68.357 68.868 -0.085 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.749 124.690 122.820 0.202 0.000 2.409 7 A HA 0.578 4.900 4.320 0.003 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.393 51.744 52.037 0.168 0.000 0.790 7 A CB 0.033 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.375 123.658 121.223 0.099 0.000 2.344 8 L HA 0.634 4.976 4.340 0.003 0.000 0.272 8 L C -0.659 176.217 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.702 43.705 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.279 121.184 119.914 -0.014 0.000 2.482 9 V HA 0.240 4.361 4.120 0.003 0.000 0.295 9 V C -0.812 175.360 176.094 0.131 0.000 1.026 9 V CA -0.549 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.912 33.411 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.421 123.774 119.300 0.089 0.000 2.316 10 C HA 0.652 5.114 4.460 0.003 0.000 0.324 10 C C -0.523 174.556 174.990 0.148 0.000 1.226 10 C CA -0.460 58.644 59.018 0.143 0.000 1.450 10 C CB 0.259 28.035 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.340 120.400 0.217 0.000 2.412 11 D HA 0.268 4.910 4.640 0.003 0.000 0.224 11 D C -0.291 176.060 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.540 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.645 118.700 0.077 0.000 2.408 12 N HA 0.429 5.171 4.740 0.003 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.831 53.050 0.017 0.000 0.952 12 N CB 1.797 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.052 108.823 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.226 3.960 0.003 0.000 0.307 13 G HA3 0.265 4.226 3.960 0.003 0.000 0.307 13 G C 0.485 175.362 174.900 -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 -0.820 114.874 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.479 4.470 0.003 0.000 0.228 14 S C 2.063 176.699 174.600 0.060 0.000 1.020 14 S CA 1.430 59.629 58.200 -0.003 0.000 0.965 14 S CB 0.055 63.237 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.070 108.896 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.324 3.960 0.003 0.000 0.201 15 G HA3 0.363 4.324 3.960 0.003 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.209 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.980 4.340 0.003 0.000 0.269 16 L C -0.356 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.050 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.172 121.825 119.914 -0.435 0.000 2.539 17 V HA 0.503 4.624 4.120 0.003 0.000 0.292 17 V C -0.178 175.711 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.480 0.000 0.945 17 V CB 1.799 33.048 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.944 123.244 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.201 4.320 0.003 0.000 0.259 18 K C -0.480 176.037 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.974 34.370 32.500 -0.174 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.095 123.767 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.282 4.320 0.003 0.000 0.290 19 A C -0.579 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.203 51.847 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.321 107.494 108.800 0.026 0.000 2.352 20 G HA2 0.503 4.465 3.960 0.003 0.000 0.283 20 G HA3 0.503 4.465 3.960 0.003 0.000 0.283 20 G C -1.665 173.146 174.900 -0.148 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.899 nan 8.290 nan 0.000 0.504 21 F N 1.373 121.523 119.950 0.334 0.000 2.443 21 F HA 0.699 5.228 4.527 0.003 0.000 0.335 21 F C 1.014 176.930 175.800 0.194 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.064 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.984 124.928 122.820 0.207 0.000 2.520 22 A HA 0.462 4.784 4.320 0.003 0.000 0.245 22 A C 1.120 178.788 177.584 0.139 0.000 1.072 22 A CA 0.935 53.005 52.037 0.055 0.000 0.761 22 A CB -0.675 18.354 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.064 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.792 3.960 0.003 0.000 0.202 23 G HA3 -0.169 3.792 3.960 0.003 0.000 0.202 23 G C 0.042 175.035 174.900 0.154 0.000 1.186 23 G CA 0.117 45.285 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.416 121.968 120.400 0.254 0.000 2.364 24 D HA 0.250 4.891 4.640 0.003 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.159 54.323 54.000 0.273 0.000 0.891 24 D CB 0.645 41.652 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.792 119.736 120.400 0.214 0.000 2.333 25 D HA 0.175 4.816 4.640 0.003 0.000 0.208 25 D C 0.180 176.619 176.300 0.232 0.000 0.984 25 D CA 0.491 54.609 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.114 0.000 0.935 25 D HN 0.356 nan 8.370 nan 0.000 0.521 26 A N 1.027 123.921 122.820 0.123 0.000 2.606 26 A HA 0.504 4.826 4.320 0.003 0.000 0.293 26 A C -2.713 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.748 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.559 0.000 0.763 27 P CB 0.892 31.634 31.700 -1.597 0.000 0.810 28 R N 3.298 123.529 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.453 4.340 0.003 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.089 57.087 56.100 -0.171 0.000 0.985 28 R CB -0.303 30.002 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.447 122.261 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.957 4.320 0.003 0.000 0.299 29 A C -1.544 176.039 177.584 -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 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.732 122.712 119.914 0.110 0.000 2.623 30 V HA 0.816 4.938 4.120 0.003 0.000 0.304 30 V C -0.967 175.295 176.094 0.280 0.000 1.054 30 V CA -0.482 61.854 62.300 0.061 0.000 0.882 30 V CB 0.861 32.670 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.588 123.521 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.354 4.527 0.002 0.000 0.309 31 F C -3.137 172.645 175.800 -0.031 0.000 1.132 31 F CA -2.418 55.572 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.260 176.996 177.300 -0.074 0.000 1.209 32 P CA 0.014 63.108 63.100 -0.009 0.000 0.776 32 P CB 1.410 33.100 31.700 -0.018 0.000 0.876 33 S N 2.336 117.929 115.700 -0.180 0.000 3.548 33 S HA 0.263 4.734 4.470 0.003 0.000 0.195 33 S C 0.329 174.721 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.363 120.737 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.842 4.170 0.003 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.439 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.554 121.358 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.748 4.120 0.003 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.743 33.510 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.126 111.916 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.666 3.960 0.003 0.000 0.326 36 G HA3 0.705 4.666 3.960 0.003 0.000 0.326 36 G C -0.826 174.111 174.900 0.062 0.000 1.127 36 G CA -0.678 44.430 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.270 122.792 120.500 0.037 0.000 2.435 37 R HA 0.437 4.779 4.340 0.003 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.892 32.193 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.017 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.122 63.252 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.026 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.272 4.340 0.003 0.000 0.224 39 R C 0.241 176.231 176.300 -0.517 0.000 1.101 39 R CA 1.054 56.994 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.143 117.937 119.070 0.017 0.000 2.928 40 H HA 0.237 4.794 4.556 0.002 0.000 0.371 40 H C -0.649 174.691 175.328 0.019 0.000 1.186 40 H CA -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.190 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.112 120.998 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.928 4.340 0.003 0.000 0.252 41 Q C 0.273 176.320 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.758 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.474 28.738 0.057 0.000 1.204 41 Q HN 0.974 nan 8.270 nan 0.000 0.421 42 G N -0.265 108.574 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.363 3.960 0.003 0.000 0.293 42 G HA3 0.401 4.363 3.960 0.003 0.000 0.293 42 G C -1.408 173.525 174.900 0.055 0.000 1.297 42 G CA -0.123 45.008 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 5.022 4.120 0.003 0.000 0.310 43 V C 0.016 176.139 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.479 121.115 119.600 0.061 0.000 2.291 44 M HA 0.459 4.940 4.480 0.003 0.000 0.324 44 M C -0.038 176.283 176.300 0.035 0.000 1.148 44 M CA -0.653 54.675 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.510 122.439 119.914 0.025 0.000 2.434 45 V HA 0.257 4.379 4.120 0.003 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.684 63.996 62.300 0.020 0.000 1.089 45 V CB -0.348 31.483 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.472 113.284 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.726 3.960 0.003 0.000 0.235 46 G HA3 -0.236 3.726 3.960 0.003 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.002 120.618 119.600 0.027 0.000 2.494 47 M HA 0.682 5.163 4.480 0.003 0.000 0.300 47 M C 1.099 177.411 176.300 0.021 0.000 1.189 47 M CA 0.495 55.811 55.300 0.028 0.000 0.982 47 M CB 1.424 34.051 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.096 108.711 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.281 3.960 0.003 0.000 0.304 48 G HA3 0.320 4.281 3.960 0.003 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.609 44.493 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.209 120.010 119.800 0.001 0.000 2.286 49 Q HA 0.070 4.412 4.340 0.003 0.000 0.290 49 Q C -0.225 175.753 176.000 -0.037 0.000 1.049 49 Q CA 0.816 56.618 55.803 -0.000 0.000 0.923 49 Q CB 0.863 29.602 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.704 123.072 120.400 -0.053 0.000 2.345 50 K HA 0.089 4.411 4.320 0.003 0.000 0.255 50 K C 0.435 176.960 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.371 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.597 4.640 0.003 0.000 0.207 51 D C 0.272 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.006 4.470 0.003 0.000 0.269 52 S C -2.244 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.074 64.213 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.491 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.276 4.550 0.002 0.000 0.347 53 Y C -0.548 175.266 175.900 -0.143 0.000 1.005 53 Y CA -0.553 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 1.869 121.748 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.918 4.120 0.003 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 3.932 112.666 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.670 3.960 0.003 0.000 0.274 55 G HA3 -0.291 3.670 3.960 0.003 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.078 45.100 0.044 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.578 120.978 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.751 4.640 0.003 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.316 55.313 54.000 -0.006 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.524 nan 8.370 nan 0.000 0.476 57 E N 0.158 120.343 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.212 4.350 0.003 0.000 0.195 57 E C 1.982 178.493 176.600 -0.148 0.000 0.990 57 E CA 0.648 57.024 56.400 -0.040 0.000 0.821 57 E CB 0.010 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 0.600 123.369 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.152 4.320 0.003 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.048 53.018 52.037 -0.112 0.000 0.645 58 A CB -0.161 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 -0.089 0.000 2.049 59 Q HA -0.116 4.225 4.340 0.003 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.430 58.193 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.348 115.305 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.349 4.470 0.003 0.000 0.231 60 S C 1.260 175.797 174.600 -0.106 0.000 1.022 60 S CA 1.155 59.310 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.957 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.248 121.545 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.554 4.320 0.003 0.000 0.210 61 K C 1.687 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.331 120.110 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.272 4.340 0.003 0.000 0.232 62 R C 1.801 178.077 176.300 -0.038 0.000 1.117 62 R CA 1.497 57.557 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.662 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.451 111.232 108.800 -0.032 0.000 2.448 63 G HA2 -0.174 3.787 3.960 0.003 0.000 0.219 63 G HA3 -0.174 3.787 3.960 0.003 0.000 0.219 63 G C 1.471 176.378 174.900 0.010 0.000 1.127 63 G CA 0.924 46.020 45.100 -0.008 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.182 118.387 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.662 4.170 0.003 0.000 0.337 64 I C -0.150 175.985 176.117 0.029 0.000 1.359 64 I CA -0.388 60.941 61.300 0.050 0.000 1.098 64 I CB 0.180 38.212 38.000 0.052 0.000 1.027 64 I HN -0.145 nan 8.210 nan 0.000 0.394 65 L N 0.587 121.806 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.984 4.340 0.003 0.000 0.261 65 L C -0.280 176.581 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.031 44.078 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.160 114.385 114.554 -0.014 0.000 2.756 66 T HA 0.559 4.911 4.350 0.003 0.000 0.290 66 T C -0.228 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.680 69.538 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.243 124.458 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.822 4.340 0.003 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.494 54.840 -0.035 0.000 0.820 67 L CB 0.847 42.887 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.974 123.334 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.702 4.320 0.003 0.000 0.252 68 K C -1.608 174.938 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.252 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 2.232 122.477 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.725 4.550 0.004 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.148 0.000 0.982 69 Y CA -1.910 56.120 58.100 -0.117 0.000 1.234 69 Y CB 0.918 39.307 38.460 -0.118 0.000 1.114 69 Y HN 0.541 nan 8.280 nan 0.000 0.515 70 P HA -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.229 176.950 177.300 -0.202 0.000 1.145 70 P CA 1.433 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.262 0.000 0.775 71 I N 0.202 120.691 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.336 4.170 0.003 0.000 0.280 71 I C 0.256 176.308 176.117 -0.108 0.000 1.027 71 I CA -0.568 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.244 39.167 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.030 126.156 120.200 -0.123 0.000 2.081 72 E HA 0.183 4.535 4.350 0.003 0.000 0.281 72 E C -0.400 176.133 176.600 -0.112 0.000 0.986 72 E CA -0.399 55.889 56.400 -0.187 0.000 0.796 72 E CB 0.528 30.142 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 4.337 4.556 -0.000 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.099 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.042 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.158 107.685 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.648 3.960 0.003 0.000 0.251 74 G HA3 -0.313 3.648 3.960 0.003 0.000 0.251 74 G C 0.276 175.201 174.900 0.042 0.000 0.998 74 G CA 0.276 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.630 122.219 120.570 0.032 0.000 2.385 75 I HA 0.440 4.612 4.170 0.003 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.597 59.706 61.300 0.005 0.000 1.265 75 I CB 1.257 39.285 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.638 126.087 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.196 4.170 0.003 0.000 0.289 76 I C 1.313 177.140 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.413 61.300 -0.491 0.000 1.372 76 I CB 0.525 37.942 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.557 117.892 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.391 4.350 0.003 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.504 62.471 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.159 118.338 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.970 4.740 0.003 0.000 0.267 78 N C -0.597 174.732 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.221 0.000 0.918 78 N CB 0.740 39.160 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 4.697 4.660 0.005 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 0.233 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 4.461 4.640 0.003 0.000 0.199 80 D C 1.075 177.399 176.300 0.039 0.000 0.980 80 D CA 1.533 55.594 54.000 0.102 0.000 0.831 80 D CB -0.207 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.011 120.375 120.400 -0.022 0.000 2.264 81 D HA -0.105 4.536 4.640 0.003 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.485 54.439 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 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.473 119.933 119.600 -0.234 0.000 2.160 82 M HA -0.048 4.434 4.480 0.003 0.000 0.264 82 M C 1.879 177.930 176.300 -0.415 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.100 nan 8.290 nan 0.000 0.422 83 E N -0.236 119.967 120.200 0.005 0.000 2.160 83 E HA -0.258 4.093 4.350 0.003 0.000 0.195 83 E C 1.853 178.693 176.600 0.399 0.000 0.991 83 E CA 1.351 58.009 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.392 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.200 120.700 120.400 0.166 0.000 2.002 84 K HA -0.120 4.201 4.320 0.003 0.000 0.209 84 K C 2.209 178.904 176.600 0.158 0.000 1.048 84 K CA 1.611 57.983 56.287 0.142 0.000 0.930 84 K CB -0.126 32.388 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.304 120.263 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.885 4.170 0.003 0.000 0.248 85 I C 2.082 178.251 176.117 0.085 0.000 1.115 85 I CA 0.951 62.257 61.300 0.009 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.194 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.844 122.154 121.300 0.016 0.000 2.355 86 W HA -0.204 4.460 4.660 0.006 0.000 0.309 86 W C 2.679 178.951 176.519 -0.412 0.000 1.206 86 W CA 1.624 58.761 57.345 -0.346 0.000 1.284 86 W CB -1.381 27.866 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.399 117.874 119.070 0.338 0.000 2.319 87 H HA -0.266 4.292 4.556 0.003 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.700 59.063 56.048 0.526 0.000 1.285 87 H CB -0.447 29.670 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 4.439 4.556 0.004 0.000 0.299 88 H C 2.050 177.422 175.328 0.073 0.000 1.097 88 H CA 2.346 58.522 56.048 0.213 0.000 1.311 88 H CB -0.295 29.544 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.082 114.652 114.554 0.027 0.000 2.737 89 T HA -0.124 4.228 4.350 0.003 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.485 63.548 62.100 -0.062 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.468 120.305 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.616 4.527 0.004 0.000 0.295 90 F C 2.246 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.394 58.158 58.000 -0.395 0.000 1.205 90 F CB -1.270 37.299 39.000 -0.718 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.097 120.230 120.300 0.045 0.000 2.337 91 Y HA -0.050 4.501 4.550 0.002 0.000 0.293 91 Y C 1.828 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.266 59.357 58.100 -0.015 0.000 1.201 91 Y CB -0.871 37.557 38.460 -0.054 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.280 117.412 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.692 4.740 0.003 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.403 53.362 53.050 -0.151 0.000 0.890 92 N CB 0.081 38.371 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.243 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.340 4.350 0.003 0.000 0.191 93 E C 1.797 178.338 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.080 29.434 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.279 120.906 121.223 -0.063 0.000 2.529 94 L HA 0.191 4.532 4.340 0.003 0.000 0.223 94 L C 0.557 177.472 176.870 0.074 0.000 1.113 94 L CA -0.001 54.847 54.840 0.014 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.098 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.074 120.444 120.500 0.030 0.000 3.758 95 R HA -0.152 4.190 4.340 0.003 0.000 0.299 95 R C -0.026 176.314 176.300 0.068 0.000 1.182 95 R CA 0.681 56.818 56.100 0.061 0.000 0.809 95 R CB -2.298 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.938 119.914 0.011 0.000 2.973 96 V HA 0.842 4.963 4.120 0.003 0.000 0.314 96 V C 0.656 176.695 176.094 -0.091 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.884 33.577 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.293 126.109 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.011 4.320 0.003 0.000 0.298 97 A C -1.082 176.413 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.604 19.650 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.041 63.786 63.100 -0.592 0.000 0.800 98 P CB 0.201 31.165 31.700 -1.227 0.000 0.787 99 E N 1.066 121.195 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.210 4.350 0.003 0.000 0.201 99 E C 1.072 177.638 176.600 -0.057 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.877 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.414 4.350 0.003 0.000 0.211 100 E C -0.535 175.852 176.600 -0.355 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.176 0.000 1.119 100 E CB -0.121 29.470 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.497 120.464 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.965 4.556 0.003 0.000 0.344 101 H C -2.580 172.599 175.328 -0.248 0.000 1.040 101 H CA -1.718 54.224 56.048 -0.177 0.000 1.216 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.101 62.705 63.100 -0.490 0.000 0.776 102 P CB 0.742 31.779 31.700 -1.105 0.000 0.881 103 T N 3.564 118.059 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.765 4.350 0.003 0.000 0.297 103 T C -0.384 174.494 174.700 0.296 0.000 1.015 103 T CA -0.437 61.698 62.100 0.059 0.000 0.963 103 T CB 0.219 69.041 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.462 126.880 121.223 0.326 0.000 2.264 104 L HA 0.627 4.969 4.340 0.003 0.000 0.289 104 L C -1.039 175.890 176.870 0.098 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.545 124.817 121.223 0.082 0.000 2.331 105 L HA 0.688 5.030 4.340 0.003 0.000 0.268 105 L C 0.122 177.016 176.870 0.041 0.000 1.015 105 L CA -0.712 54.152 54.840 0.040 0.000 0.807 105 L CB 2.180 44.241 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.145 112.444 114.554 0.059 0.000 2.908 106 T HA 0.647 4.998 4.350 0.003 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.193 71.085 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 5.085 4.350 0.003 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 1.673 31.407 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 4.703 4.320 0.003 0.000 0.273 108 A C -1.755 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.354 50.657 52.037 -0.043 0.000 0.817 108 A CB -0.150 18.861 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.617 64.553 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.629 0.000 0.794 110 L N -2.401 118.797 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.616 4.340 0.003 0.000 0.259 110 L C 0.256 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.408 41.667 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.016 118.700 0.042 0.000 2.440 111 N HA 0.085 4.827 4.740 0.003 0.000 0.265 111 N C -2.308 173.257 175.510 0.093 0.000 1.239 111 N CA -1.022 52.074 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.419 177.760 177.300 0.068 0.000 1.183 112 P CA 0.099 63.250 63.100 0.084 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.951 123.367 120.400 0.026 0.000 2.144 113 K HA -0.278 4.044 4.320 0.003 0.000 0.209 113 K C 1.804 178.247 176.600 -0.261 0.000 1.047 113 K CA 2.071 58.264 56.287 -0.158 0.000 0.927 113 K CB -0.570 31.739 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.560 124.308 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.159 4.320 0.003 0.000 0.218 114 A C 1.722 179.282 177.584 -0.039 0.000 1.169 114 A CA 1.595 53.580 52.037 -0.087 0.000 0.635 114 A CB -0.359 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 -0.453 118.294 118.700 0.078 0.000 2.171 115 N HA -0.091 4.650 4.740 0.003 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.400 38.329 38.487 0.403 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.287 4.340 0.003 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.306 57.499 56.100 0.154 0.000 0.960 116 R CB 0.011 30.431 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.041 120.187 120.200 0.047 0.000 2.110 117 E HA -0.218 4.134 4.350 0.003 0.000 0.193 117 E C 1.878 178.469 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.475 56.400 0.034 0.000 0.804 117 E CB 0.039 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.601 121.926 120.400 -0.124 0.000 2.031 118 K HA -0.097 4.225 4.320 0.003 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.374 57.474 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.876 0.000 0.717 118 K HN 0.166 nan 8.250 nan 0.000 0.438 119 M N -1.296 118.345 119.600 0.069 0.000 2.460 119 M HA -0.037 4.444 4.480 0.003 0.000 0.263 119 M C 1.021 177.336 176.300 0.026 0.000 1.071 119 M CA 1.660 57.121 55.300 0.269 0.000 1.096 119 M CB -0.471 32.411 32.600 0.470 0.000 1.408 119 M HN -0.112 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 -0.097 4.254 4.350 0.003 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.299 63.331 62.100 -0.113 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 4.222 4.340 0.003 0.000 0.206 121 Q C 2.200 178.225 176.000 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 28.340 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.044 120.649 120.570 0.059 0.000 2.500 122 I HA -0.236 3.936 4.170 0.003 0.000 0.252 122 I C 2.442 178.644 176.117 0.141 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 0.183 nan 8.210 nan 0.000 0.430 123 M N -0.052 119.551 119.600 0.006 0.000 2.064 123 M HA -0.155 4.327 4.480 0.003 0.000 0.260 123 M C 2.365 178.603 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.078 0.000 1.124 123 M CB -1.015 31.323 32.600 -0.436 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.593 120.478 119.950 -0.109 0.000 2.163 124 F HA -0.091 4.438 4.527 0.003 0.000 0.297 124 F C 2.414 178.206 175.800 -0.013 0.000 1.094 124 F CA 1.126 59.048 58.000 -0.130 0.000 1.290 124 F CB -0.705 38.038 39.000 -0.429 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.036 119.275 120.200 0.186 0.000 2.250 125 E HA -0.067 4.285 4.350 0.003 0.000 0.192 125 E C 1.939 178.582 176.600 0.072 0.000 0.986 125 E CA 1.453 57.951 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.458 112.090 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.440 4.350 0.003 0.000 0.249 126 T C 1.284 175.850 174.700 -0.224 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.848 121.857 119.950 0.099 0.000 2.717 127 F HA 0.399 4.927 4.527 0.002 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.648 57.379 58.000 0.046 0.000 1.361 127 F CB -0.451 38.547 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.846 119.646 118.700 0.166 0.000 2.738 128 N HA -0.180 4.562 4.740 0.003 0.000 0.249 128 N C -0.635 174.924 175.510 0.083 0.000 1.047 128 N CA 0.580 53.712 53.050 0.138 0.000 0.707 128 N CB -1.439 37.113 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.042 117.891 119.914 0.031 0.000 2.881 129 V HA 0.421 4.543 4.120 0.003 0.000 0.303 129 V C -0.484 175.649 176.094 0.065 0.000 1.070 129 V CA -0.606 61.651 62.300 -0.073 0.000 1.074 129 V CB 0.858 32.538 31.823 -0.239 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 0.160 0.000 1.153 130 P CA 2.126 65.248 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.399 121.471 122.820 0.084 0.000 2.612 131 A HA 0.738 5.060 4.320 0.003 0.000 0.293 131 A C -0.733 176.889 177.584 0.064 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.154 20.155 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.456 119.319 119.600 0.292 0.000 3.079 132 M HA 0.931 5.412 4.480 0.003 0.000 0.277 132 M C -1.069 175.588 176.300 0.596 0.000 1.317 132 M CA -0.707 54.781 55.300 0.314 0.000 0.793 132 M CB 1.388 33.870 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.628 120.300 0.260 0.000 2.457 133 Y HA 0.649 5.200 4.550 0.003 0.000 0.322 133 Y C -2.363 173.582 175.900 0.074 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.149 0.000 1.116 133 Y CB 1.680 40.183 38.460 0.072 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.707 125.379 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.940 4.120 0.003 0.000 0.285 134 V C 0.032 175.915 176.094 -0.353 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.925 32.666 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.771 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.153 4.320 0.003 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.218 121.761 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.232 4.170 0.003 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.323 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 4.199 123.975 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.123 4.340 0.003 0.000 0.202 137 Q C 2.232 178.220 176.000 -0.020 0.000 0.984 137 Q CA 1.999 57.790 55.803 -0.020 0.000 0.837 137 Q CB -0.272 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 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.125 4.320 0.003 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.665 53.681 52.037 -0.034 0.000 0.645 138 A CB -0.836 18.126 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.682 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.897 4.120 0.003 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.868 64.164 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.590 nan 8.190 nan 0.000 0.456 140 L N -0.681 120.563 121.223 0.034 0.000 2.156 140 L HA -0.081 4.260 4.340 0.003 0.000 0.208 140 L C 2.595 179.518 176.870 0.089 0.000 1.095 140 L CA 1.103 55.989 54.840 0.075 0.000 0.770 140 L CB -0.563 41.511 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.201 115.933 115.700 0.054 0.000 2.368 141 S HA -0.163 4.309 4.470 0.003 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.186 59.412 58.200 0.044 0.000 0.999 141 S CB -0.240 62.979 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.544 121.797 121.223 0.049 0.000 2.012 142 L HA -0.109 4.233 4.340 0.003 0.000 0.210 142 L C 2.073 178.977 176.870 0.057 0.000 1.073 142 L CA 1.789 56.657 54.840 0.045 0.000 0.748 142 L CB -0.750 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.024 120.304 120.300 -0.034 0.000 2.242 143 Y HA -0.145 4.407 4.550 0.002 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.277 59.352 58.100 -0.040 0.000 1.181 143 Y CB -0.587 37.842 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.741 121.964 122.820 -0.192 0.000 2.125 144 A HA -0.109 4.213 4.320 0.003 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.466 53.375 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.824 113.807 115.700 -0.115 0.000 2.622 145 S HA 0.423 4.895 4.470 0.003 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.637 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.609 3.960 0.003 0.000 0.229 146 G HA3 -0.352 3.609 3.960 0.003 0.000 0.229 146 G C 0.348 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.172 45.176 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.441 120.920 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.008 4.340 0.003 0.000 0.266 147 R C 1.116 177.449 176.300 0.056 0.000 1.157 147 R CA 0.601 56.705 56.100 0.006 0.000 1.187 147 R CB 0.349 30.645 30.300 -0.007 0.000 1.179 147 R HN 0.501 nan 8.270 nan 0.000 0.600 148 T N -3.826 110.738 114.554 0.017 0.000 2.975 148 T HA 0.166 4.517 4.350 0.003 0.000 0.261 148 T C 0.022 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.396 69.251 68.868 -0.021 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.102 4.350 0.003 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.333 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.658 nan 8.240 nan 0.000 0.451 150 G N 1.197 109.992 108.800 -0.009 0.000 2.315 150 G HA2 0.486 4.448 3.960 0.003 0.000 0.294 150 G HA3 0.486 4.448 3.960 0.003 0.000 0.294 150 G C -2.198 172.695 174.900 -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 0.434 120.994 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.825 4.170 0.003 0.000 0.289 151 I C -0.828 175.281 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.030 0.000 1.078 151 I CB 1.791 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.881 127.787 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.393 4.120 0.003 0.000 0.278 152 V C -0.111 175.989 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.488 33.309 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 4.926 4.340 0.003 0.000 0.289 153 L C -0.508 176.381 176.870 0.033 0.000 1.046 153 L CA 0.266 55.126 54.840 0.032 0.000 0.816 153 L CB 0.914 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 2.895 123.325 120.400 0.050 0.000 2.308 154 D HA 0.503 5.145 4.640 0.003 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.020 54.052 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.945 117.662 115.700 0.029 0.000 2.750 155 S HA 0.683 5.154 4.470 0.003 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.384 57.823 58.200 0.011 0.000 1.047 155 S CB 0.735 63.931 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.225 3.960 0.003 0.000 0.194 156 G HA3 0.264 4.225 3.960 0.003 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.120 45.221 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.398 119.006 120.400 0.007 0.000 2.338 157 D HA 0.161 4.802 4.640 0.003 0.000 0.224 157 D C 2.203 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.338 55.337 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 -0.506 108.296 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.232 3.960 0.003 0.000 0.206 158 G HA3 0.271 4.232 3.960 0.003 0.000 0.206 158 G C 0.084 175.104 174.900 0.200 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 -1.440 118.537 119.914 0.105 0.000 2.914 159 V HA 0.787 4.909 4.120 0.003 0.000 0.314 159 V C -0.600 175.463 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.500 115.955 114.554 -0.166 0.000 2.885 160 T HA 0.756 5.107 4.350 0.003 0.000 0.285 160 T C -1.038 173.516 174.700 -0.244 0.000 1.019 160 T CA -0.241 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.182 69.986 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.667 119.716 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.071 4.556 0.004 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.589 119.361 118.700 0.120 0.000 2.448 162 N HA 0.443 5.185 4.740 0.003 0.000 0.279 162 N C -1.689 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.344 40.831 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.150 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.581 4.120 0.003 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.469 33.225 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.122 63.100 -0.086 0.000 0.768 164 P CB 0.681 32.319 31.700 -0.103 0.000 0.856 165 I N 3.893 124.441 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.540 4.170 0.003 0.000 0.291 165 I C -0.813 175.342 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.627 39.606 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.550 125.859 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.840 4.550 0.002 0.000 0.331 166 Y C 0.359 176.312 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.904 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.268 124.211 120.200 -0.427 0.000 2.365 167 E HA -0.286 4.065 4.350 0.003 0.000 0.237 167 E C 1.126 177.714 176.600 -0.020 0.000 1.238 167 E CA 1.578 57.845 56.400 -0.221 0.000 0.718 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.631 108.172 108.800 0.005 0.000 2.232 168 G HA2 -0.371 3.591 3.960 0.003 0.000 0.226 168 G HA3 -0.371 3.591 3.960 0.003 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.773 123.089 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.230 4.550 0.003 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.739 57.382 58.100 0.034 0.000 1.190 169 Y CB 0.456 38.953 38.460 0.062 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.034 129.615 122.820 -0.398 0.000 2.511 170 A HA 0.283 4.604 4.320 0.003 0.000 0.242 170 A C -0.534 176.598 177.584 -0.754 0.000 1.069 170 A CA -0.349 51.436 52.037 -0.420 0.000 0.763 170 A CB -0.192 18.640 19.000 -0.280 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.819 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.562 4.340 0.003 0.000 0.280 171 L C -1.020 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.919 42.774 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 0.987 178.148 177.300 -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 -1.723 117.334 119.070 -0.022 0.000 2.553 173 H HA 0.466 5.023 4.556 0.003 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.826 56.867 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 0.975 123.544 122.820 -0.418 0.000 2.456 174 A HA 0.274 4.596 4.320 0.003 0.000 0.237 174 A C 0.869 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.209 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.236 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.338 122.819 120.570 -0.149 0.000 2.683 175 I HA 0.065 4.236 4.170 0.003 0.000 0.286 175 I C -0.094 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.772 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.556 38.512 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.010 126.625 119.600 0.024 0.000 2.464 176 M HA 0.474 4.956 4.480 0.003 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.247 34.833 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.375 122.829 120.500 -0.075 0.000 2.534 177 R HA 0.730 5.072 4.340 0.003 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.671 31.810 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.252 125.310 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.727 4.340 0.003 0.000 0.273 178 L C -1.194 175.530 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.711 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.846 126.081 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.934 4.640 0.003 0.000 0.231 179 D C -0.688 175.510 176.300 -0.170 0.000 1.105 179 D CA 0.483 54.280 54.000 -0.339 0.000 1.024 179 D CB -0.401 40.060 40.800 -0.564 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.680 119.473 121.223 -0.117 0.000 2.528 180 L HA 0.864 5.206 4.340 0.003 0.000 0.267 180 L C -0.942 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.565 43.566 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.575 125.384 122.820 -0.018 0.000 3.005 181 A HA 0.830 5.151 4.320 0.003 0.000 0.282 181 A C 0.981 178.580 177.584 0.024 0.000 1.218 181 A CA -0.126 51.910 52.037 -0.001 0.000 0.703 181 A CB 0.036 19.039 19.000 0.006 0.000 1.387 181 A HN 1.093 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 3.787 3.960 0.003 0.000 0.220 182 G HA3 -0.175 3.787 3.960 0.003 0.000 0.220 182 G C 1.439 176.363 174.900 0.039 0.000 1.121 182 G CA 1.366 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.279 4.340 0.003 0.000 0.231 183 R C 2.201 178.499 176.300 -0.004 0.000 1.136 183 R CA 1.838 57.927 56.100 -0.018 0.000 0.948 183 R CB -0.336 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 0.446 120.848 120.400 0.003 0.000 2.123 184 D HA -0.187 4.455 4.640 0.003 0.000 0.196 184 D C 1.733 178.065 176.300 0.052 0.000 0.992 184 D CA 1.071 55.080 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.201 185 L HA -0.084 4.257 4.340 0.003 0.000 0.212 185 L C 2.266 179.203 176.870 0.113 0.000 1.105 185 L CA 1.539 56.442 54.840 0.106 0.000 0.775 185 L CB -0.768 41.365 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.408 113.183 114.554 0.061 0.000 2.942 186 T HA -0.098 4.254 4.350 0.003 0.000 0.265 186 T C 1.293 175.984 174.700 -0.015 0.000 1.062 186 T CA 1.185 63.290 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.012 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.028 120.384 120.400 0.020 0.000 2.277 187 D HA 0.020 4.661 4.640 0.003 0.000 0.208 187 D C 1.437 177.766 176.300 0.049 0.000 0.962 187 D CA 0.427 54.435 54.000 0.013 0.000 0.865 187 D CB -0.169 40.642 40.800 0.019 0.000 0.939 187 D HN 0.411 nan 8.370 nan 0.000 0.510 188 Y N 1.000 121.283 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.517 4.550 -0.002 0.000 0.293 188 Y C 1.909 177.791 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.320 38.143 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.252 121.386 121.223 -0.148 0.000 2.046 189 L HA -0.183 4.159 4.340 0.003 0.000 0.208 189 L C 2.322 179.035 176.870 -0.262 0.000 1.077 189 L CA 2.224 56.915 54.840 -0.248 0.000 0.747 189 L CB -1.075 40.898 42.059 -0.142 0.000 0.896 189 L HN 0.395 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 -0.299 4.182 4.480 0.003 0.000 0.256 190 M C 2.202 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.776 57.944 55.300 -0.220 0.000 1.090 190 M CB -0.493 32.018 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.537 120.871 120.400 -0.110 0.000 2.001 191 K HA -0.092 4.229 4.320 0.003 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.277 58.514 56.287 -0.082 0.000 0.932 191 K CB -1.611 30.845 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.322 119.058 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.118 4.170 0.003 0.000 0.266 192 I C 1.655 177.711 176.117 -0.103 0.000 1.257 192 I CA 0.818 61.957 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.672 121.223 -0.008 0.000 2.357 193 L HA 0.026 4.367 4.340 0.003 0.000 0.211 193 L C 2.640 179.765 176.870 0.426 0.000 1.075 193 L CA 2.030 57.002 54.840 0.220 0.000 0.830 193 L CB -0.520 41.624 42.059 0.142 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.652 111.099 114.554 0.330 0.000 2.904 194 T HA -0.186 4.166 4.350 0.003 0.000 0.267 194 T C 1.705 176.437 174.700 0.054 0.000 1.059 194 T CA 1.270 63.510 62.100 0.234 0.000 1.137 194 T CB -0.378 68.597 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.628 120.837 120.200 0.015 0.000 2.204 195 E HA -0.106 4.246 4.350 0.003 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.248 56.620 56.400 -0.047 0.000 0.824 195 E CB -0.046 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.231 120.685 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.301 4.340 0.003 0.000 0.199 196 R C 0.212 176.280 176.300 -0.386 0.000 1.018 196 R CA 0.960 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.239 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 0.442 109.038 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.734 3.960 0.003 0.000 0.234 197 G HA3 -0.228 3.734 3.960 0.003 0.000 0.234 197 G C -0.963 173.612 174.900 -0.542 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.808 119.424 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 0.001 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.306 56.639 58.100 -0.258 0.000 1.079 198 Y CB 1.960 40.208 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.787 116.247 115.700 -0.400 0.000 2.720 199 S HA 0.587 5.059 4.470 0.003 0.000 0.278 199 S C -1.996 172.209 174.600 -0.659 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.036 63.059 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.380 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.001 0.000 0.369 200 F C 1.169 176.969 175.800 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 -1.523 118.429 119.914 0.063 0.000 2.484 201 V HA 0.090 4.212 4.120 0.003 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 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.262 112.317 114.554 0.041 0.000 2.788 202 T HA 0.159 4.510 4.350 0.003 0.000 0.287 202 T C 1.111 175.841 174.700 0.050 0.000 1.007 202 T CA 0.636 62.758 62.100 0.037 0.000 1.005 202 T CB 1.021 69.905 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.151 114.424 114.554 0.036 0.000 2.962 203 T HA 0.044 4.396 4.350 0.003 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.030 63.150 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 0.088 4.410 4.320 0.003 0.000 0.211 204 A C 2.115 179.743 177.584 0.073 0.000 1.158 204 A CA 0.647 52.711 52.037 0.046 0.000 0.761 204 A CB -0.093 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 -0.142 120.117 120.200 0.099 0.000 2.110 205 E HA -0.053 4.299 4.350 0.003 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.889 57.402 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.219 122.783 120.500 0.106 0.000 2.136 206 R HA -0.232 4.110 4.340 0.003 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.547 56.100 0.023 0.000 0.937 206 R CB -0.650 29.670 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.726 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.173 4.350 0.003 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.571 57.960 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.095 120.640 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.039 4.170 0.003 0.000 0.268 208 I C 1.999 177.986 176.117 -0.216 0.000 1.267 208 I CA 0.191 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.854 4.120 0.003 0.000 0.250 209 V C 2.564 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.020 64.072 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.903 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.038 120.500 -0.165 0.000 2.092 210 R HA -0.168 4.173 4.340 0.003 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.833 57.880 56.100 -0.088 0.000 0.970 210 R CB -0.463 29.807 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.145 120.489 120.400 -0.095 0.000 2.277 211 D HA -0.075 4.567 4.640 0.003 0.000 0.208 211 D C 1.845 178.069 176.300 -0.128 0.000 0.962 211 D CA 0.523 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 0.738 121.121 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.958 4.170 0.003 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.744 61.821 61.300 -0.371 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 1.198 121.555 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.036 4.320 0.003 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.182 58.505 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.155 120.406 120.200 0.085 0.000 2.031 214 E HA -0.183 4.169 4.350 0.003 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 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.356 120.822 120.400 0.111 0.000 2.025 215 K HA -0.048 4.274 4.320 0.003 0.000 0.207 215 K C 2.142 178.859 176.600 0.194 0.000 1.049 215 K CA 0.967 57.343 56.287 0.150 0.000 0.933 215 K CB 0.030 32.638 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.255 121.577 121.223 0.164 0.000 2.513 216 L HA 0.103 4.444 4.340 0.003 0.000 0.222 216 L C 0.848 177.836 176.870 0.198 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.268 42.361 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.612 120.079 119.300 0.279 0.000 2.644 217 C HA 0.267 4.728 4.460 0.003 0.000 0.417 217 C C -0.008 175.384 174.990 0.670 0.000 1.304 217 C CA -0.132 59.109 59.018 0.372 0.000 2.035 217 C CB -0.400 27.501 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.622 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.136 4.550 0.002 0.000 0.347 218 Y C -0.064 175.989 175.900 0.255 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.722 122.773 119.914 0.227 0.000 2.349 219 V HA 0.670 4.791 4.120 0.003 0.000 0.284 219 V C -0.088 175.830 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.868 32.816 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.383 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.127 4.320 0.003 0.000 0.269 220 A C -0.140 176.743 177.584 -1.168 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.895 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.100 120.759 121.223 -0.607 0.000 2.292 221 L HA 0.648 4.990 4.340 0.003 0.000 0.284 221 L C -0.031 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.577 53.993 54.840 -0.451 0.000 0.806 221 L CB 0.598 42.487 42.059 -0.282 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.788 122.013 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.384 4.640 0.003 0.000 0.239 222 D C 0.136 176.348 176.300 -0.147 0.000 1.136 222 D CA 0.557 54.455 54.000 -0.170 0.000 0.898 222 D CB -0.645 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 0.699 120.545 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.565 4.527 0.004 0.000 0.298 223 F C 2.243 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.256 58.000 -0.175 0.000 1.445 223 F CB -0.079 38.886 39.000 -0.059 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.367 120.638 120.200 0.117 0.000 2.001 224 E HA -0.204 4.147 4.350 0.003 0.000 0.195 224 E C 0.817 177.451 176.600 0.057 0.000 1.002 224 E CA 1.251 57.700 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 4.730 4.740 0.003 0.000 0.269 225 N C 0.078 175.573 175.510 -0.024 0.000 1.204 225 N CA 0.178 53.230 53.050 0.003 0.000 0.947 225 N CB 0.909 39.388 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.137 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.561 4.350 0.003 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.649 29.700 -0.511 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.514 120.268 119.600 0.256 0.000 2.099 227 M HA 0.053 4.535 4.480 0.003 0.000 0.262 227 M C 2.251 178.659 176.300 0.181 0.000 1.067 227 M CA 1.672 57.174 55.300 0.335 0.000 1.124 227 M CB -1.249 31.508 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.490 123.378 122.820 0.114 0.000 1.892 228 A HA -0.188 4.133 4.320 0.003 0.000 0.218 228 A C 2.291 179.917 177.584 0.069 0.000 1.188 228 A CA 2.633 54.714 52.037 0.072 0.000 0.631 228 A CB -1.330 17.698 19.000 0.047 0.000 0.822 228 A HN 0.574 nan 8.150 nan 0.000 0.447 229 T N 0.418 115.016 114.554 0.073 0.000 2.746 229 T HA -0.029 4.322 4.350 0.003 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.600 63.741 62.100 0.069 0.000 1.142 229 T CB -0.608 68.293 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.803 124.713 122.820 0.151 0.000 1.917 230 A HA 0.070 4.392 4.320 0.003 0.000 0.219 230 A C 2.713 180.348 177.584 0.085 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 4.266 4.320 0.003 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 54.038 52.037 0.046 0.000 0.620 231 A CB -0.906 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.133 115.589 115.700 0.037 0.000 2.442 232 S HA -0.004 4.468 4.470 0.003 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 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.933 117.654 115.700 0.037 0.000 3.310 233 S HA -0.120 4.352 4.470 0.003 0.000 0.431 233 S C 0.415 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.912 62.304 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.687 117.410 115.700 0.039 0.000 2.671 234 S HA 0.644 5.115 4.470 0.003 0.000 0.272 234 S C 0.855 175.475 174.600 0.034 0.000 1.174 234 S CA -0.262 57.958 58.200 0.035 0.000 1.004 234 S CB 1.116 64.340 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.210 115.700 0.030 0.000 3.456 235 S HA 0.188 4.659 4.470 0.003 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.386 57.830 58.200 0.027 0.000 1.197 235 S CB -1.287 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.119 119.128 121.223 0.039 0.000 2.354 236 L HA 0.393 4.734 4.340 0.003 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.060 54.808 54.840 0.047 0.000 0.828 236 L CB -0.441 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 2.249 122.466 120.200 0.027 0.000 2.459 237 E HA 0.028 4.380 4.350 0.003 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.648 57.059 56.400 0.018 0.000 0.957 237 E CB 0.635 30.351 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.709 121.116 120.400 0.012 0.000 2.656 238 K HA 0.199 4.520 4.320 0.003 0.000 0.253 238 K C -1.320 175.310 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.602 34.095 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.982 118.717 115.700 0.058 0.000 2.475 239 S HA 0.365 4.837 4.470 0.003 0.000 0.281 239 S C -1.341 173.321 174.600 0.103 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.169 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.069 123.362 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.970 4.550 0.004 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.904 57.189 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.569 125.596 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.641 4.350 0.003 0.000 0.284 241 E C -0.930 175.578 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.769 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.250 121.223 0.065 0.000 2.416 242 L HA 0.102 4.444 4.340 0.003 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.609 54.324 54.840 0.155 0.000 0.841 242 L CB -0.127 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.265 64.393 63.100 0.046 0.000 0.828 243 P CB -0.135 31.596 31.700 0.050 0.000 0.783 244 D N -2.224 118.187 120.400 0.018 0.000 2.560 244 D HA 0.102 4.744 4.640 0.003 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.206 53.797 54.000 0.006 0.000 1.092 244 D CB -0.141 40.664 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.731 3.960 0.003 0.000 0.215 245 G HA3 -0.230 3.731 3.960 0.003 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.242 4.340 0.003 0.000 0.323 246 Q C 0.570 176.579 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.035 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 1.306 121.231 119.914 0.018 0.000 2.409 247 V HA 0.188 4.310 4.120 0.003 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.294 62.022 62.300 0.027 0.000 1.066 247 V CB 0.096 31.932 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.659 125.241 120.570 0.020 0.000 2.440 248 I HA 0.506 4.677 4.170 0.003 0.000 0.294 248 I C 0.531 176.671 176.117 0.037 0.000 0.995 248 I CA 0.287 61.542 61.300 -0.074 0.000 1.306 248 I CB 1.801 39.644 38.000 -0.260 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.157 121.792 114.554 0.135 0.000 2.823 249 T HA 0.664 5.016 4.350 0.003 0.000 0.279 249 T C -0.795 174.000 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.552 69.498 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.315 124.935 120.570 0.083 0.000 2.497 250 I HA 0.434 4.605 4.170 0.003 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.275 61.052 61.300 0.046 0.000 1.071 250 I CB 1.861 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.906 112.704 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.941 3.960 0.003 0.000 0.217 251 G HA3 -0.020 3.941 3.960 0.003 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.349 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.722 4.740 0.003 0.000 0.187 252 N C 1.962 177.109 175.510 -0.605 0.000 1.043 252 N CA 1.092 53.965 53.050 -0.296 0.000 0.851 252 N CB -0.237 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.280 nan 8.380 nan 0.000 0.436 253 E N 2.207 122.184 120.200 -0.370 0.000 2.253 253 E HA -0.337 4.015 4.350 0.003 0.000 0.202 253 E C 1.622 178.083 176.600 -0.233 0.000 1.014 253 E CA 1.031 57.249 56.400 -0.303 0.000 0.823 253 E CB -0.588 29.003 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 -0.191 0.000 2.196 254 R HA -0.227 4.115 4.340 0.003 0.000 0.259 254 R C 2.130 178.486 176.300 0.094 0.000 1.154 254 R CA 2.541 58.606 56.100 -0.058 0.000 0.976 254 R CB -0.366 29.895 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.207 117.847 119.950 0.173 0.000 2.724 255 F HA 0.369 4.898 4.527 0.003 0.000 0.306 255 F C 1.479 177.371 175.800 0.152 0.000 1.100 255 F CA -0.579 57.614 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 0.042 120.498 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.253 4.340 0.003 0.000 0.223 256 R C 2.166 178.649 176.300 0.305 0.000 1.092 256 R CA 1.210 57.374 56.100 0.106 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.426 120.840 119.300 0.189 0.000 2.508 257 C HA 0.045 4.507 4.460 0.003 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.490 59.642 59.018 0.223 0.000 1.706 257 C CB -0.827 26.959 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.143 64.090 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.199 31.700 -0.359 0.000 0.802 259 E N -0.715 119.324 120.200 -0.268 0.000 2.331 259 E HA -0.143 4.209 4.350 0.003 0.000 0.199 259 E C 1.090 177.262 176.600 -0.712 0.000 1.008 259 E CA 1.117 57.133 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.717 29.700 -1.220 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.833 115.022 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.226 4.350 0.003 0.000 0.267 260 T C 1.776 176.199 174.700 -0.462 0.000 1.046 260 T CA 0.750 62.465 62.100 -0.643 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.282 120.689 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.273 4.340 0.003 0.000 0.213 261 L C 1.958 178.463 176.870 -0.607 0.000 1.100 261 L CA 1.281 55.825 54.840 -0.494 0.000 0.765 261 L CB -0.490 41.220 42.059 -0.582 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.055 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.599 4.527 0.004 0.000 0.290 262 F C 0.832 176.600 175.800 -0.054 0.000 1.115 262 F CA -0.042 57.972 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 0.074 119.781 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.618 4.340 0.003 0.000 0.255 263 Q C -2.151 173.673 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.233 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 0.760 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.522 114.181 115.700 0.007 0.000 2.440 265 S HA -0.166 4.306 4.470 0.003 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.928 59.175 58.200 0.078 0.000 0.972 265 S CB -1.574 61.688 63.200 0.103 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.355 122.220 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.717 4.527 0.000 0.000 0.300 266 F C 1.644 177.302 175.800 -0.236 0.000 1.083 266 F CA -0.237 57.642 58.000 -0.200 0.000 1.395 266 F CB -0.491 38.268 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.203 116.349 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.717 4.170 0.003 0.000 0.328 267 I C 1.162 177.272 176.117 -0.012 0.000 1.567 267 I CA 0.096 61.366 61.300 -0.050 0.000 1.078 267 I CB 0.219 38.138 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.692 3.960 0.003 0.000 0.263 268 G HA3 -0.269 3.692 3.960 0.003 0.000 0.263 268 G C 0.101 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.401 45.504 45.100 0.004 0.000 0.749 268 G HN 0.497 nan 8.290 nan 0.000 0.512 269 M N -0.100 119.487 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.784 4.480 0.003 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.909 121.095 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.385 4.350 0.003 0.000 0.194 270 E C 0.660 177.246 176.600 -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 0.553 116.230 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.837 4.470 0.003 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.338 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 0.665 4.987 4.320 0.003 0.000 0.260 272 A C 0.743 178.276 177.584 -0.085 0.000 1.112 272 A CA -0.167 51.834 52.037 -0.059 0.000 0.804 272 A CB -0.582 18.381 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.365 107.368 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.430 3.960 0.003 0.000 0.332 273 G HA3 0.468 4.430 3.960 0.003 0.000 0.332 273 G C 0.659 175.466 174.900 -0.155 0.000 1.176 273 G CA -0.489 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.090 0.000 2.242 274 I HA -0.385 3.787 4.170 0.003 0.000 0.242 274 I C 2.812 178.961 176.117 0.053 0.000 0.998 274 I CA 2.549 63.828 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.646 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.561 118.630 119.070 0.203 0.000 2.395 275 H HA -0.016 4.541 4.556 0.002 0.000 0.299 275 H C 1.890 177.317 175.328 0.165 0.000 1.070 275 H CA 1.507 57.681 56.048 0.210 0.000 1.356 275 H CB -0.761 29.149 29.762 0.248 0.000 1.401 275 H HN 0.509 nan 8.280 nan 0.000 0.524 276 E N 0.396 120.181 120.200 -0.692 0.000 2.107 276 E HA -0.071 4.280 4.350 0.003 0.000 0.191 276 E C 1.952 178.529 176.600 -0.038 0.000 0.982 276 E CA 1.292 57.519 56.400 -0.287 0.000 0.809 276 E CB 0.167 29.674 29.700 -0.321 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.231 114.733 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.257 4.350 0.003 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.374 63.459 62.100 -0.026 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 0.964 115.544 114.554 0.044 0.000 2.665 278 T HA -0.164 4.188 4.350 0.003 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.541 63.673 62.100 0.054 0.000 1.151 278 T CB -0.479 68.456 68.868 0.112 0.000 0.862 278 T HN 0.504 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.285 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.445 4.550 0.002 0.000 0.288 279 Y C 2.144 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.521 59.635 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.261 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 4.552 4.740 0.003 0.000 0.185 280 N C 1.999 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.016 54.068 53.050 0.002 0.000 0.863 280 N CB -0.261 38.264 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.637 116.284 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.429 4.470 0.003 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.310 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.048 4.170 0.003 0.000 0.242 282 I C 1.837 177.767 176.117 -0.311 0.000 1.091 282 I CA 1.050 62.149 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.564 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.454 4.480 0.003 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.666 118.677 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.508 4.320 0.003 0.000 0.195 284 K C -0.080 176.532 176.600 0.018 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.024 0.000 1.079 284 K CB 0.479 32.973 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.199 120.485 119.300 -0.024 0.000 2.325 285 C HA 0.190 4.651 4.460 0.003 0.000 0.370 285 C C 0.405 175.391 174.990 -0.007 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.046 28.761 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.124 120.518 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.704 4.640 0.003 0.000 0.238 286 D C 0.860 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.034 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.179 122.737 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.962 4.170 0.003 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.252 62.552 61.300 -0.000 0.000 1.363 287 I CB -0.545 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 4.588 4.640 0.003 0.000 0.205 288 D C 2.202 178.517 176.300 0.026 0.000 0.970 288 D CA 1.567 55.573 54.000 0.009 0.000 0.851 288 D CB -0.009 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.909 118.663 120.570 0.002 0.000 3.603 289 I HA 0.083 4.255 4.170 0.003 0.000 0.297 289 I C 1.867 178.023 176.117 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 38.073 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.533 123.058 120.500 0.040 0.000 2.152 290 R HA -0.096 4.245 4.340 0.003 0.000 0.232 290 R C 2.084 178.484 176.300 0.168 0.000 1.117 290 R CA 1.346 57.468 56.100 0.037 0.000 0.981 290 R CB -0.447 29.894 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.840 121.345 120.400 0.175 0.000 2.211 291 K HA -0.122 4.200 4.320 0.003 0.000 0.203 291 K C 0.911 177.617 176.600 0.176 0.000 1.050 291 K CA 1.367 57.778 56.287 0.206 0.000 0.945 291 K CB -0.069 32.507 32.500 0.127 0.000 0.732 291 K HN 0.044 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 4.568 4.640 0.003 0.000 0.196 292 D C 2.088 178.434 176.300 0.077 0.000 0.985 292 D CA 0.811 54.873 54.000 0.104 0.000 0.826 292 D CB -0.126 40.749 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.038 0.000 2.043 293 L HA -0.206 4.136 4.340 0.003 0.000 0.212 293 L C 2.323 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.764 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.742 119.580 120.300 0.037 0.000 2.293 294 Y HA -0.078 4.474 4.550 0.003 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.955 59.079 58.100 0.041 0.000 1.202 294 Y CB -0.528 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.746 122.188 122.820 0.189 0.000 2.337 295 A HA 0.135 4.456 4.320 0.003 0.000 0.227 295 A C 0.389 178.020 177.584 0.077 0.000 1.259 295 A CA 0.135 52.242 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.810 4.740 0.003 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 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.957 4.740 0.003 0.000 0.239 297 N C -0.745 174.785 175.510 0.034 0.000 1.053 297 N CA -0.121 52.953 53.050 0.040 0.000 0.937 297 N CB 0.950 39.477 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.947 123.874 119.914 0.022 0.000 2.481 298 V HA 0.355 4.476 4.120 0.003 0.000 0.286 298 V C 0.179 176.284 176.094 0.019 0.000 1.042 298 V CA -0.488 61.822 62.300 0.017 0.000 0.928 298 V CB 1.418 33.247 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.639 124.250 119.600 0.018 0.000 2.336 299 M HA 0.577 5.059 4.480 0.003 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.286 55.596 55.300 0.017 0.000 1.016 299 M CB 1.837 34.449 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.142 117.845 115.700 0.005 0.000 2.579 300 S HA 1.016 5.488 4.470 0.003 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.190 108.593 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.368 3.960 0.003 0.000 0.686 301 G HA3 0.406 4.368 3.960 0.003 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.304 108.435 108.800 -0.102 0.000 2.469 302 G HA2 -0.064 3.898 3.960 0.003 0.000 0.219 302 G HA3 -0.064 3.898 3.960 0.003 0.000 0.219 302 G C 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.360 47.368 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.982 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.348 4.350 0.003 0.000 0.260 303 T C 2.376 176.921 174.700 -0.258 0.000 1.139 303 T CA 1.552 63.508 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.818 113.640 114.554 -0.162 0.000 3.188 304 T HA 0.218 4.570 4.350 0.003 0.000 0.250 304 T C 1.614 176.247 174.700 -0.112 0.000 1.077 304 T CA -0.138 61.919 62.100 -0.073 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 0.265 119.707 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.700 4.480 0.003 0.000 0.258 305 M C -0.326 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.719 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.152 122.455 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.544 4.550 0.001 0.000 0.352 306 Y C -1.786 174.087 175.900 -0.045 0.000 1.298 306 Y CA -1.708 56.405 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.083 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.154 0.000 1.179 307 P CA 1.585 64.579 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.987 31.700 -0.426 0.000 0.806 308 G N 2.304 111.034 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.640 3.960 0.003 0.000 0.248 308 G HA3 -0.322 3.640 3.960 0.003 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 -0.094 120.504 120.570 0.047 0.000 2.406 309 I HA 0.271 4.442 4.170 0.003 0.000 0.249 309 I C 2.711 178.902 176.117 0.125 0.000 1.122 309 I CA 2.050 63.444 61.300 0.156 0.000 1.431 309 I CB -0.107 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.308 123.161 122.820 0.055 0.000 1.872 310 A HA -0.186 4.135 4.320 0.003 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.859 53.919 52.037 0.038 0.000 0.614 310 A CB -0.742 18.267 19.000 0.014 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.527 119.853 120.400 -0.033 0.000 2.104 311 D HA -0.145 4.496 4.640 0.003 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.876 54.836 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.218 120.632 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.295 4.340 0.003 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.696 56.637 56.100 -0.266 0.000 0.952 312 R CB -0.422 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.604 120.196 119.600 -0.012 0.000 2.229 313 M HA -0.138 4.344 4.480 0.003 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.283 56.636 55.300 0.088 0.000 1.114 313 M CB -0.682 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.377 120.186 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.173 4.340 0.003 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.397 57.207 55.803 0.012 0.000 0.843 314 Q CB -0.089 28.643 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.430 120.797 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.295 4.320 0.003 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.364 56.604 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.611 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.723 120.863 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.257 4.350 0.003 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.969 57.305 56.400 -0.107 0.000 0.803 316 E CB 0.054 29.649 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.169 119.458 120.570 0.096 0.000 3.030 317 I HA -0.038 4.133 4.170 0.003 0.000 0.270 317 I C 2.191 178.363 176.117 0.092 0.000 1.211 317 I CA 0.940 62.338 61.300 0.164 0.000 1.479 317 I CB -0.526 37.644 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.925 115.497 114.554 0.030 0.000 2.684 318 T HA -0.111 4.241 4.350 0.003 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.377 63.466 62.100 -0.019 0.000 1.148 318 T CB -0.793 68.057 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.803 4.320 0.003 0.000 0.206 319 A C 1.990 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.307 52.315 52.037 -0.048 0.000 0.794 319 A CB -0.699 18.266 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.180 119.007 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.691 4.340 0.003 0.000 0.246 320 L C 1.172 178.018 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.088 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.887 123.738 122.820 0.052 0.000 2.340 321 A HA 0.513 4.835 4.320 0.003 0.000 0.268 321 A C -2.323 175.227 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.013 0.000 0.803 321 A CB -0.330 18.460 19.000 -0.351 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.116 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.174 63.253 63.100 -0.036 0.000 0.762 322 P CB 0.711 32.407 31.700 -0.007 0.000 0.799 323 S N 1.420 117.089 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.326 4.470 0.003 0.000 0.243 323 S C 1.577 176.146 174.600 -0.051 0.000 1.003 323 S CA 1.766 59.934 58.200 -0.053 0.000 0.970 323 S CB -0.964 62.215 63.200 -0.034 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.983 113.544 114.554 -0.045 0.000 3.098 324 T HA 0.153 4.504 4.350 0.003 0.000 0.266 324 T C 0.412 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.369 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.633 121.178 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.930 4.480 0.003 0.000 0.329 325 M C -0.341 175.899 176.300 -0.100 0.000 1.180 325 M CA -0.908 54.316 55.300 -0.127 0.000 1.053 325 M CB 1.586 33.994 32.600 -0.319 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.177 123.547 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.813 4.320 0.003 0.000 0.270 326 K C -1.456 175.153 176.600 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 3.745 124.322 120.570 0.012 0.000 2.488 327 I HA 0.338 4.510 4.170 0.003 0.000 0.299 327 I C -0.522 175.640 176.117 0.074 0.000 0.984 327 I CA -0.168 61.175 61.300 0.072 0.000 1.250 327 I CB 1.460 39.481 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.407 126.866 120.400 0.097 0.000 2.635 328 K HA 0.392 4.714 4.320 0.003 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.461 55.864 56.287 0.065 0.000 0.919 328 K CB 0.867 33.399 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.660 120.570 0.054 0.000 2.287 329 I HA 0.249 4.420 4.170 0.003 0.000 0.290 329 I C -0.051 176.085 176.117 0.033 0.000 1.069 329 I CA -0.742 60.589 61.300 0.051 0.000 1.237 329 I CB -0.013 38.020 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.289 125.876 120.570 0.028 0.000 2.371 330 I HA 0.444 4.616 4.170 0.003 0.000 0.290 330 I C 0.652 176.776 176.117 0.013 0.000 1.028 330 I CA 0.162 61.471 61.300 0.015 0.000 1.345 330 I CB 1.335 39.341 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.731 130.554 122.820 0.006 0.000 2.702 331 A HA 0.747 5.069 4.320 0.003 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.186 18.815 19.000 0.001 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.230 61.860 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.405 177.676 177.300 -0.048 0.000 1.152 333 P CA 1.474 64.554 63.100 -0.033 0.000 0.826 333 P CB 0.120 31.809 31.700 -0.019 0.000 0.790 334 E N 0.671 120.854 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.278 4.350 0.003 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.033 0.000 0.867 334 E CB -1.135 28.596 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.333 122.788 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.046 4.340 0.003 0.000 0.253 335 R C 1.548 177.775 176.300 -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 29.483 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.609 119.636 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.196 4.320 0.003 0.000 0.201 336 K C 0.186 176.561 176.600 -0.375 0.000 1.046 336 K CA 1.180 57.251 56.287 -0.359 0.000 0.945 336 K CB -0.004 32.181 32.500 -0.526 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.775 121.095 120.300 0.033 0.000 2.696 337 Y HA 0.352 4.903 4.550 0.002 0.000 0.260 337 Y C 1.502 177.483 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.028 115.823 115.700 0.157 0.000 2.359 338 S HA -0.192 4.279 4.470 0.003 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.916 60.186 58.200 0.116 0.000 1.042 338 S CB -0.440 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.039 119.955 119.914 0.132 0.000 2.250 339 V HA -0.259 3.862 4.120 0.003 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.236 64.603 62.300 0.113 0.000 1.030 339 V CB -0.730 31.164 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.076 121.414 121.300 0.065 0.000 2.381 340 W HA -0.091 4.570 4.660 0.002 0.000 0.301 340 W C 2.249 178.786 176.519 0.029 0.000 1.205 340 W CA 1.547 58.914 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.218 120.934 120.570 0.243 0.000 2.315 341 I HA -0.162 4.010 4.170 0.003 0.000 0.248 341 I C 2.616 178.701 176.117 -0.053 0.000 1.117 341 I CA 1.446 62.829 61.300 0.139 0.000 1.404 341 I CB -1.177 36.953 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.461 109.248 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.783 3.960 0.003 0.000 0.219 342 G HA3 -0.179 3.783 3.960 0.003 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.841 45.950 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.103 108.777 108.800 -0.211 0.000 2.408 343 G HA2 -0.101 3.860 3.960 0.003 0.000 0.215 343 G HA3 -0.101 3.860 3.960 0.003 0.000 0.215 343 G C 2.016 176.654 174.900 -0.435 0.000 1.156 343 G CA 1.321 46.216 45.100 -0.343 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.045 115.413 115.700 -0.554 0.000 2.368 344 S HA -0.055 4.416 4.470 0.003 0.000 0.225 344 S C 2.365 176.835 174.600 -0.217 0.000 1.030 344 S CA 1.000 58.921 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.654 63.200 -0.502 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.825 121.304 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.013 4.170 0.003 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.107 62.368 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.107 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.121 4.340 0.003 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.372 57.032 54.840 -0.299 0.000 0.753 346 L CB -0.696 41.082 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.471 120.975 122.820 -0.624 0.000 2.067 347 A HA -0.067 4.255 4.320 0.003 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.231 52.941 52.037 -0.545 0.000 0.683 347 A CB -0.752 18.092 19.000 -0.261 0.000 0.808 347 A HN 0.647 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 4.683 4.470 0.003 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.300 57.927 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.108 4.449 4.340 0.003 0.000 0.280 349 L C 1.345 178.276 176.870 0.103 0.000 1.223 349 L CA 0.454 55.326 54.840 0.053 0.000 0.864 349 L CB 0.345 42.426 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.591 117.338 115.700 0.077 0.000 2.383 350 S HA -0.158 4.313 4.470 0.003 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.886 60.127 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 -0.760 113.832 114.554 0.063 0.000 3.107 351 T HA 0.257 4.609 4.350 0.003 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.138 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.336 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 0.222 4.750 4.527 0.002 0.000 0.297 352 F C 2.404 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.111 57.937 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.645 39.000 -0.397 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.700 120.489 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.118 4.340 0.003 0.000 0.206 353 Q C 1.776 177.782 176.000 0.010 0.000 0.987 353 Q CA 1.876 57.775 55.803 0.160 0.000 0.858 353 Q CB -0.255 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.986 118.747 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.273 4.340 0.003 0.000 0.212 354 Q C 1.077 176.942 176.000 -0.225 0.000 0.970 354 Q CA 0.597 56.330 55.803 -0.116 0.000 0.941 354 Q CB -0.176 28.513 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.313 117.965 119.600 -0.536 0.000 2.382 355 M HA 0.196 4.678 4.480 0.003 0.000 0.247 355 M C -0.437 175.571 176.300 -0.486 0.000 1.104 355 M CA -0.166 54.793 55.300 -0.569 0.000 1.030 355 M CB 0.175 32.279 32.600 -0.826 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.955 122.963 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.673 4.660 0.002 0.000 0.335 356 W C -0.050 176.491 176.519 0.036 0.000 1.382 356 W CA -0.542 56.711 57.345 -0.154 0.000 1.305 356 W CB 0.076 29.483 29.460 -0.087 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.675 125.521 120.570 0.460 0.000 2.436 357 I HA 0.010 4.182 4.170 0.003 0.000 0.289 357 I C 1.035 177.400 176.117 0.413 0.000 1.083 357 I CA -0.287 61.237 61.300 0.373 0.000 1.372 357 I CB -0.734 37.505 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.244 117.918 114.554 0.200 0.000 2.918 358 T HA 0.310 4.661 4.350 0.003 0.000 0.283 358 T C 1.193 175.804 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.328 62.100 0.100 0.000 1.041 358 T CB 1.360 70.254 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.558 120.815 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.112 4.320 0.003 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.291 57.353 56.287 -0.376 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 1.157 120.895 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.163 4.340 0.003 0.000 0.202 360 Q C 1.948 177.906 176.000 -0.071 0.000 0.985 360 Q CA 1.974 57.737 55.803 -0.068 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.493 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.802 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.117 4.350 0.003 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.861 58.250 56.400 -0.018 0.000 0.812 361 E CB -0.437 29.285 29.700 0.035 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.675 121.821 120.300 -0.258 0.000 2.109 362 Y HA -0.207 4.344 4.550 0.003 0.000 0.285 362 Y C 1.775 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.792 58.100 -0.278 0.000 1.121 362 Y CB -0.336 37.720 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.304 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.459 4.640 0.003 0.000 0.207 363 D C 1.736 177.898 176.300 -0.231 0.000 0.983 363 D CA 1.683 55.517 54.000 -0.276 0.000 0.878 363 D CB -0.083 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.519 119.576 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.499 4.350 0.003 0.000 0.192 364 E C 1.621 178.150 176.600 -0.120 0.000 0.973 364 E CA 0.369 56.694 56.400 -0.124 0.000 0.851 364 E CB 0.400 30.053 29.700 -0.078 0.000 0.804 364 E HN 0.135 nan 8.360 nan 0.000 0.477 365 A N 0.561 123.305 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.809 4.320 0.003 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 0.295 19.287 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.361 108.307 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.821 3.960 0.003 0.000 0.628 366 G HA3 -0.140 3.821 3.960 0.003 0.000 0.628 366 G C -1.608 173.330 174.900 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 -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.012 179.469 177.300 0.261 0.000 1.144 367 P CA 1.570 64.920 63.100 0.416 0.000 0.783 367 P CB 0.049 31.931 31.700 0.304 0.000 0.771 368 S N -0.641 115.167 115.700 0.180 0.000 2.374 368 S HA -0.217 4.255 4.470 0.003 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.120 59.423 58.200 0.172 0.000 1.024 368 S CB -1.037 62.227 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.605 120.570 0.156 0.000 2.113 369 I HA -0.156 4.016 4.170 0.003 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.609 62.988 61.300 0.133 0.000 1.314 369 I CB -0.594 37.496 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.488 119.531 119.914 0.175 0.000 2.951 370 V HA -0.192 3.930 4.120 0.003 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.653 64.028 62.300 0.126 0.000 1.109 370 V CB -0.886 31.036 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.495 120.598 119.070 0.055 0.000 2.457 371 H HA -0.015 4.543 4.556 0.003 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.542 57.610 56.048 0.035 0.000 1.309 371 H CB -0.167 29.625 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.342 4.340 0.003 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.235 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535