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 3kl3_1_D DATA FIRST_RESID 4 DATA SEQUENCE DVTVNVSAEK QVIRGFGGMN HPAWAGDLTA AQRETAFGNG QNQLGFSILR DATA SEQUENCE IHVDENRNNW YKEVETAKSA VKHGAIVFAS PWNPPSDMVE TFNRXXXXXX DATA SEQUENCE XXXXXXXYAA YAQHLNDFVT FMKNNGVNLY AISVQNEPDY AHEWTWWTPQ DATA SEQUENCE EILRFMXENA GSINARVIAP ESFQYLKNLS DPILNDPQAL ANMDILGTHL DATA SEQUENCE YGTQVSQFPY PLFKQKGAGK DLWMTEVYYP NSDTNSADRW PEALDVSQHI DATA SEQUENCE HNAMVEGDFQ AYVWWYIRRS YGPMKEDGTI SKRGYNMAHF SKFVRPGYVR DATA SEQUENCE IDATKNPNAN VYVSAYKGDN KVVIVAINKS NTGVNQNFVL QNXXXXNVSR DATA SEQUENCE WITSSSSNLQ PGTNLTVSGN HFWAHLPAQS VTTFVV 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.104 176.300 -0.327 0.000 2.045 4 D CA 0.000 53.782 54.000 -0.364 0.000 0.868 4 D CB 0.000 40.631 40.800 -0.281 0.000 0.688 5 V N 3.339 122.992 119.914 -0.434 0.000 2.333 5 V HA 0.408 4.535 4.120 0.012 0.000 0.274 5 V C 0.550 176.541 176.094 -0.172 0.000 1.028 5 V CA -0.181 61.951 62.300 -0.281 0.000 0.851 5 V CB 1.429 33.069 31.823 -0.304 0.000 1.000 5 V HN 0.524 nan 8.190 nan 0.000 0.456 6 T N 5.113 119.606 114.554 -0.101 0.000 2.771 6 T HA 0.504 4.861 4.350 0.012 0.000 0.291 6 T C -0.173 174.519 174.700 -0.014 0.000 0.954 6 T CA -0.257 61.807 62.100 -0.061 0.000 1.045 6 T CB 1.331 70.166 68.868 -0.056 0.000 0.917 6 T HN 0.347 nan 8.240 nan 0.000 0.484 7 V N 4.964 124.881 119.914 0.005 0.000 2.407 7 V HA 0.340 4.467 4.120 0.012 0.000 0.291 7 V C 0.073 176.180 176.094 0.023 0.000 1.018 7 V CA -1.102 61.215 62.300 0.028 0.000 0.842 7 V CB 1.477 33.335 31.823 0.058 0.000 0.996 7 V HN 0.781 nan 8.190 nan 0.000 0.426 8 N N 2.895 121.605 118.700 0.018 0.000 2.444 8 N HA 0.285 5.032 4.740 0.012 0.000 0.271 8 N C 0.483 176.007 175.510 0.023 0.000 1.069 8 N CA -0.096 52.964 53.050 0.017 0.000 0.965 8 N CB 2.341 40.834 38.487 0.011 0.000 1.092 8 N HN 0.456 nan 8.380 nan 0.000 0.476 9 V N 0.970 120.899 119.914 0.026 0.000 3.661 9 V HA -0.037 4.090 4.120 0.012 0.000 0.271 9 V C 1.844 177.952 176.094 0.023 0.000 1.315 9 V CA 0.489 62.807 62.300 0.029 0.000 1.072 9 V CB 0.164 32.008 31.823 0.035 0.000 0.830 9 V HN 0.690 nan 8.190 nan 0.000 0.443 10 S N 0.817 116.529 115.700 0.019 0.000 2.503 10 S HA 0.302 4.779 4.470 0.012 0.000 0.215 10 S C 1.301 175.910 174.600 0.016 0.000 1.003 10 S CA 0.497 58.707 58.200 0.016 0.000 0.910 10 S CB 0.133 63.341 63.200 0.013 0.000 0.790 10 S HN 0.472 nan 8.310 nan 0.000 0.514 11 A N 2.074 124.903 122.820 0.015 0.000 3.015 11 A HA 0.436 4.763 4.320 0.012 0.000 0.293 11 A C -0.021 177.574 177.584 0.018 0.000 1.572 11 A CA -0.602 51.443 52.037 0.014 0.000 1.274 11 A CB -0.403 18.603 19.000 0.010 0.000 1.156 11 A HN 0.546 nan 8.150 nan 0.000 0.562 12 E N 0.992 121.206 120.200 0.024 0.000 2.354 12 E HA 0.237 4.594 4.350 0.012 0.000 0.269 12 E C 0.209 176.831 176.600 0.036 0.000 1.036 12 E CA -0.034 56.386 56.400 0.034 0.000 0.876 12 E CB 1.174 30.899 29.700 0.041 0.000 1.009 12 E HN 0.579 nan 8.360 nan 0.000 0.416 13 K N 0.851 121.279 120.400 0.046 0.000 3.233 13 K HA 0.045 4.372 4.320 0.012 0.000 0.241 13 K C 0.021 176.664 176.600 0.072 0.000 1.172 13 K CA -0.121 56.196 56.287 0.049 0.000 1.272 13 K CB 0.318 32.841 32.500 0.039 0.000 1.914 13 K HN 0.459 nan 8.250 nan 0.000 0.454 14 Q N 1.372 121.230 119.800 0.097 0.000 2.266 14 Q HA 0.319 4.666 4.340 0.012 0.000 0.261 14 Q C -0.827 175.260 176.000 0.145 0.000 0.985 14 Q CA -0.657 55.215 55.803 0.116 0.000 0.873 14 Q CB 1.866 30.674 28.738 0.116 0.000 1.306 14 Q HN 0.028 nan 8.270 nan 0.000 0.447 15 V N 3.898 123.892 119.914 0.133 0.000 2.408 15 V HA 0.131 4.258 4.120 0.012 0.000 0.267 15 V C 0.527 176.699 176.094 0.129 0.000 1.047 15 V CA -0.648 61.738 62.300 0.143 0.000 0.937 15 V CB 0.589 32.487 31.823 0.124 0.000 0.999 15 V HN 0.681 nan 8.190 nan 0.000 0.472 16 I N 5.775 126.435 120.570 0.151 0.000 2.556 16 I HA 0.198 4.375 4.170 0.012 0.000 0.284 16 I C 1.146 177.250 176.117 -0.022 0.000 1.114 16 I CA 0.307 61.642 61.300 0.059 0.000 1.418 16 I CB 0.730 38.811 38.000 0.135 0.000 1.394 16 I HN 0.628 nan 8.210 nan 0.000 0.552 17 R N 3.009 123.393 120.500 -0.194 0.000 2.195 17 R HA 0.386 4.733 4.340 0.012 0.000 0.197 17 R C 0.624 176.714 176.300 -0.351 0.000 0.990 17 R CA 0.565 56.503 56.100 -0.269 0.000 1.048 17 R CB 0.315 30.384 30.300 -0.385 0.000 0.997 17 R HN 0.960 nan 8.270 nan 0.000 0.502 18 G N -1.807 106.704 108.800 -0.481 0.000 2.356 18 G HA2 0.233 4.200 3.960 0.012 0.000 0.288 18 G HA3 0.233 4.200 3.960 0.012 0.000 0.288 18 G C -1.571 172.947 174.900 -0.636 0.000 1.302 18 G CA -1.030 43.861 45.100 -0.348 0.000 0.887 18 G HN -0.023 nan 8.290 nan 0.000 0.521 19 F N -0.318 119.521 119.950 -0.185 0.000 2.588 19 F HA 0.852 5.386 4.527 0.011 0.000 0.310 19 F C 0.845 176.429 175.800 -0.359 0.000 1.082 19 F CA 0.398 58.279 58.000 -0.198 0.000 0.929 19 F CB 2.495 41.422 39.000 -0.122 0.000 1.254 19 F HN 1.194 nan 8.300 nan 0.000 0.455 20 G N 0.087 108.654 108.800 -0.390 0.000 2.565 20 G HA2 0.598 4.565 3.960 0.012 0.000 0.142 20 G HA3 0.598 4.565 3.960 0.012 0.000 0.142 20 G C -0.957 173.642 174.900 -0.503 0.000 1.181 20 G CA 0.021 44.649 45.100 -0.787 0.000 1.066 20 G HN 1.215 nan 8.290 nan 0.000 0.530 21 G N -1.367 107.412 108.800 -0.035 0.000 2.430 21 G HA2 0.594 4.561 3.960 0.012 0.000 0.300 21 G HA3 0.594 4.561 3.960 0.012 0.000 0.300 21 G C -1.523 173.518 174.900 0.235 0.000 1.330 21 G CA -0.065 45.157 45.100 0.204 0.000 0.813 21 G HN 1.014 nan 8.290 nan 0.000 0.487 22 M N 0.968 120.707 119.600 0.231 0.000 2.188 22 M HA 0.581 5.068 4.480 0.012 0.000 0.357 22 M C -0.354 176.005 176.300 0.098 0.000 1.204 22 M CA -0.669 54.700 55.300 0.115 0.000 1.095 22 M CB 1.004 33.594 32.600 -0.017 0.000 1.604 22 M HN 0.530 nan 8.290 nan 0.000 0.464 23 N N 2.199 120.942 118.700 0.072 0.000 2.424 23 N HA 0.272 5.019 4.740 0.012 0.000 0.271 23 N C -1.793 173.697 175.510 -0.034 0.000 0.985 23 N CA -0.255 52.824 53.050 0.050 0.000 0.921 23 N CB 0.565 39.113 38.487 0.102 0.000 1.149 23 N HN 0.579 nan 8.380 nan 0.000 0.492 24 H N 4.775 123.757 119.070 -0.147 0.000 2.991 24 H HA 0.321 4.884 4.556 0.012 0.000 0.304 24 H C -2.131 173.073 175.328 -0.205 0.000 1.040 24 H CA -1.973 53.919 56.048 -0.261 0.000 1.410 24 H CB 1.767 31.298 29.762 -0.385 0.000 1.529 24 H HN 0.544 nan 8.280 nan 0.000 0.509 25 P HA -0.096 nan 4.420 nan 0.000 0.214 25 P C 1.219 178.582 177.300 0.105 0.000 1.162 25 P CA 1.871 65.014 63.100 0.073 0.000 0.879 25 P CB 0.328 32.089 31.700 0.101 0.000 0.786 26 A N -1.874 121.056 122.820 0.184 0.000 1.968 26 A HA -0.121 4.206 4.320 0.012 0.000 0.217 26 A C 1.747 179.491 177.584 0.267 0.000 1.169 26 A CA 1.102 53.270 52.037 0.219 0.000 0.638 26 A CB -1.534 17.638 19.000 0.286 0.000 0.812 26 A HN 0.200 nan 8.150 nan 0.000 0.446 27 W N -1.549 119.624 121.300 -0.211 0.000 2.630 27 W HA 0.470 5.137 4.660 0.013 0.000 0.271 27 W C 2.150 178.410 176.519 -0.432 0.000 1.244 27 W CA 0.353 57.464 57.345 -0.391 0.000 1.353 27 W CB -0.335 28.665 29.460 -0.768 0.000 1.080 27 W HN 0.347 nan 8.180 nan 0.000 0.594 28 A N -0.993 121.663 122.820 -0.274 0.000 2.390 28 A HA 0.579 4.906 4.320 0.012 0.000 0.225 28 A C 0.989 178.413 177.584 -0.266 0.000 1.232 28 A CA 0.613 52.336 52.037 -0.523 0.000 0.964 28 A CB -0.265 18.074 19.000 -1.102 0.000 1.064 28 A HN 0.402 nan 8.150 nan 0.000 0.525 29 G N 0.256 108.976 108.800 -0.133 0.000 3.019 29 G HA2 0.035 4.002 3.960 0.012 0.000 0.686 29 G HA3 0.035 4.002 3.960 0.012 0.000 0.686 29 G C -0.856 174.005 174.900 -0.065 0.000 1.056 29 G CA -0.126 44.929 45.100 -0.074 0.000 0.774 29 G HN 0.359 nan 8.290 nan 0.000 0.583 30 D N 0.230 120.618 120.400 -0.020 0.000 2.400 30 D HA 0.337 4.984 4.640 0.012 0.000 0.238 30 D C 1.405 177.692 176.300 -0.021 0.000 1.157 30 D CA -0.119 53.879 54.000 -0.004 0.000 0.889 30 D CB 0.547 41.362 40.800 0.025 0.000 1.199 30 D HN 0.499 nan 8.370 nan 0.000 0.436 31 L N 1.826 123.042 121.223 -0.011 0.000 2.416 31 L HA 0.142 4.489 4.340 0.012 0.000 0.272 31 L C 1.278 178.136 176.870 -0.021 0.000 1.161 31 L CA -0.368 54.453 54.840 -0.031 0.000 0.845 31 L CB 0.535 42.576 42.059 -0.030 0.000 1.119 31 L HN 0.482 nan 8.230 nan 0.000 0.464 32 T N -0.235 114.296 114.554 -0.039 0.000 2.813 32 T HA 0.253 4.610 4.350 0.012 0.000 0.297 32 T C 1.275 175.959 174.700 -0.027 0.000 1.036 32 T CA -0.196 61.887 62.100 -0.029 0.000 1.044 32 T CB 1.299 70.145 68.868 -0.037 0.000 0.993 32 T HN 0.658 nan 8.240 nan 0.000 0.535 33 A N 1.398 124.209 122.820 -0.015 0.000 1.917 33 A HA 0.077 4.404 4.320 0.012 0.000 0.219 33 A C 2.669 180.238 177.584 -0.026 0.000 1.182 33 A CA 2.112 54.144 52.037 -0.008 0.000 0.633 33 A CB -1.585 17.415 19.000 -0.001 0.000 0.819 33 A HN 1.279 nan 8.150 nan 0.000 0.448 34 A N -0.946 121.850 122.820 -0.040 0.000 1.898 34 A HA -0.184 4.143 4.320 0.012 0.000 0.216 34 A C 2.083 179.607 177.584 -0.100 0.000 1.181 34 A CA 1.599 53.600 52.037 -0.060 0.000 0.620 34 A CB -0.524 18.443 19.000 -0.055 0.000 0.819 34 A HN 0.644 nan 8.150 nan 0.000 0.442 35 Q N -0.726 119.008 119.800 -0.110 0.000 2.291 35 Q HA -0.070 4.277 4.340 0.012 0.000 0.205 35 Q C 2.175 178.040 176.000 -0.225 0.000 0.970 35 Q CA 0.892 56.595 55.803 -0.167 0.000 0.876 35 Q CB -0.082 28.568 28.738 -0.146 0.000 0.935 35 Q HN 0.601 nan 8.270 nan 0.000 0.455 36 R N 0.420 120.832 120.500 -0.146 0.000 2.115 36 R HA -0.108 4.239 4.340 0.012 0.000 0.230 36 R C 1.605 177.768 176.300 -0.228 0.000 1.111 36 R CA 1.065 57.097 56.100 -0.113 0.000 0.976 36 R CB 0.027 30.361 30.300 0.058 0.000 0.870 36 R HN 0.313 nan 8.270 nan 0.000 0.445 37 E N -0.445 119.616 120.200 -0.233 0.000 2.299 37 E HA -0.040 4.317 4.350 0.012 0.000 0.193 37 E C 1.450 177.872 176.600 -0.298 0.000 0.998 37 E CA 0.984 57.199 56.400 -0.309 0.000 0.851 37 E CB 0.320 29.941 29.700 -0.132 0.000 0.795 37 E HN 0.240 nan 8.360 nan 0.000 0.492 38 T N 0.279 114.655 114.554 -0.297 0.000 2.942 38 T HA -0.020 4.337 4.350 0.012 0.000 0.265 38 T C 1.888 176.296 174.700 -0.488 0.000 1.062 38 T CA 0.931 62.833 62.100 -0.331 0.000 1.139 38 T CB 0.028 68.724 68.868 -0.287 0.000 0.883 38 T HN 0.184 nan 8.240 nan 0.000 0.468 39 A N 1.119 123.557 122.820 -0.636 0.000 1.855 39 A HA 0.217 4.544 4.320 0.012 0.000 0.213 39 A C 1.597 178.666 177.584 -0.858 0.000 1.195 39 A CA 0.892 52.342 52.037 -0.978 0.000 0.610 39 A CB -0.587 17.640 19.000 -1.288 0.000 0.837 39 A HN 0.467 nan 8.150 nan 0.000 0.444 40 F N 0.259 120.058 119.950 -0.252 0.000 2.721 40 F HA 0.318 4.852 4.527 0.011 0.000 0.301 40 F C 1.539 177.245 175.800 -0.156 0.000 1.096 40 F CA -0.472 57.446 58.000 -0.137 0.000 1.308 40 F CB -0.545 38.403 39.000 -0.087 0.000 1.086 40 F HN 0.187 nan 8.300 nan 0.000 0.587 41 G N 0.267 108.972 108.800 -0.159 0.000 2.467 41 G HA2 0.164 4.131 3.960 0.012 0.000 0.257 41 G HA3 0.164 4.131 3.960 0.012 0.000 0.257 41 G C -0.312 174.547 174.900 -0.070 0.000 1.227 41 G CA -0.295 44.783 45.100 -0.035 0.000 0.835 41 G HN 0.101 nan 8.290 nan 0.000 0.556 42 N N 0.729 119.408 118.700 -0.035 0.000 2.908 42 N HA 0.337 5.084 4.740 0.012 0.000 0.316 42 N C 0.664 176.090 175.510 -0.141 0.000 1.619 42 N CA -0.029 52.951 53.050 -0.118 0.000 1.045 42 N CB 0.383 38.802 38.487 -0.114 0.000 1.357 42 N HN 0.590 nan 8.380 nan 0.000 0.501 43 G N -0.759 107.962 108.800 -0.133 0.000 2.890 43 G HA2 0.251 4.218 3.960 0.012 0.000 0.189 43 G HA3 0.251 4.218 3.960 0.012 0.000 0.189 43 G C -0.817 173.989 174.900 -0.157 0.000 1.342 43 G CA -0.303 44.722 45.100 -0.126 0.000 1.026 43 G HN 0.326 nan 8.290 nan 0.000 0.579 44 Q N -0.360 119.370 119.800 -0.116 0.000 2.230 44 Q HA 0.264 4.611 4.340 0.012 0.000 0.253 44 Q C -0.426 175.526 176.000 -0.080 0.000 0.919 44 Q CA -0.348 55.394 55.803 -0.101 0.000 0.908 44 Q CB 0.674 29.375 28.738 -0.061 0.000 1.245 44 Q HN 0.502 nan 8.270 nan 0.000 0.437 45 N N 1.675 120.340 118.700 -0.057 0.000 2.747 45 N HA -0.191 4.556 4.740 0.012 0.000 0.249 45 N C -1.554 173.861 175.510 -0.157 0.000 1.107 45 N CA 1.162 54.178 53.050 -0.055 0.000 0.707 45 N CB -0.614 37.857 38.487 -0.028 0.000 1.054 45 N HN 0.571 nan 8.380 nan 0.000 0.555 46 Q N -0.897 118.778 119.800 -0.207 0.000 2.484 46 Q HA 0.477 4.824 4.340 0.012 0.000 0.285 46 Q C 0.763 176.553 176.000 -0.349 0.000 1.097 46 Q CA -0.899 54.738 55.803 -0.275 0.000 0.802 46 Q CB 1.305 29.912 28.738 -0.218 0.000 1.444 46 Q HN 0.087 nan 8.270 nan 0.000 0.429 47 L N 0.174 121.128 121.223 -0.448 0.000 2.354 47 L HA 0.157 4.504 4.340 0.012 0.000 0.212 47 L C 1.100 177.788 176.870 -0.302 0.000 1.091 47 L CA 0.809 55.327 54.840 -0.537 0.000 0.828 47 L CB 0.016 41.431 42.059 -1.073 0.000 0.973 47 L HN 1.101 nan 8.230 nan 0.000 0.461 48 G N 0.175 108.847 108.800 -0.213 0.000 2.225 48 G HA2 -0.296 3.671 3.960 0.012 0.000 0.267 48 G HA3 -0.296 3.671 3.960 0.012 0.000 0.267 48 G C 0.161 175.165 174.900 0.174 0.000 1.024 48 G CA -0.308 44.759 45.100 -0.055 0.000 0.784 48 G HN 0.052 nan 8.290 nan 0.000 0.507 49 F N 0.958 120.913 119.950 0.008 0.000 2.602 49 F HA 0.367 4.900 4.527 0.011 0.000 0.367 49 F C 1.703 177.623 175.800 0.199 0.000 1.126 49 F CA -0.208 57.872 58.000 0.133 0.000 1.321 49 F CB 1.322 40.426 39.000 0.174 0.000 1.094 49 F HN 0.312 nan 8.300 nan 0.000 0.594 50 S N 1.241 117.120 115.700 0.299 0.000 2.666 50 S HA 0.431 4.908 4.470 0.012 0.000 0.239 50 S C -0.061 174.571 174.600 0.052 0.000 1.031 50 S CA -0.248 58.040 58.200 0.146 0.000 1.015 50 S CB -0.187 63.059 63.200 0.076 0.000 0.981 50 S HN 0.364 nan 8.310 nan 0.000 0.547 51 I N 1.792 122.403 120.570 0.069 0.000 2.545 51 I HA 0.510 4.687 4.170 0.012 0.000 0.292 51 I C -1.142 175.070 176.117 0.159 0.000 1.040 51 I CA -0.910 60.419 61.300 0.049 0.000 1.068 51 I CB 2.317 40.277 38.000 -0.066 0.000 1.251 51 I HN 0.116 nan 8.210 nan 0.000 0.424 52 L N 5.786 127.091 121.223 0.136 0.000 2.349 52 L HA 0.528 4.875 4.340 0.012 0.000 0.278 52 L C -0.495 176.361 176.870 -0.024 0.000 0.996 52 L CA -0.626 54.269 54.840 0.091 0.000 0.825 52 L CB 1.697 43.682 42.059 -0.123 0.000 1.243 52 L HN 0.651 nan 8.230 nan 0.000 0.412 53 R N 4.260 124.695 120.500 -0.109 0.000 2.229 53 R HA 0.509 4.856 4.340 0.012 0.000 0.328 53 R C -1.049 175.101 176.300 -0.250 0.000 1.009 53 R CA -0.417 55.376 56.100 -0.512 0.000 0.864 53 R CB 1.209 31.309 30.300 -0.333 0.000 1.085 53 R HN 0.560 nan 8.270 nan 0.000 0.453 54 I N 2.376 122.771 120.570 -0.291 0.000 3.023 54 I HA 0.317 4.494 4.170 0.012 0.000 0.312 54 I C -0.545 175.497 176.117 -0.124 0.000 1.056 54 I CA -0.827 60.390 61.300 -0.138 0.000 1.033 54 I CB 1.756 39.726 38.000 -0.050 0.000 1.233 54 I HN 0.718 nan 8.210 nan 0.000 0.462 55 H N 2.994 121.869 119.070 -0.325 0.000 2.495 55 H HA 0.658 5.221 4.556 0.012 0.000 0.348 55 H C -1.264 173.820 175.328 -0.407 0.000 1.113 55 H CA -1.065 54.771 56.048 -0.353 0.000 1.195 55 H CB 1.606 30.933 29.762 -0.724 0.000 1.521 55 H HN 0.338 nan 8.280 nan 0.000 0.509 56 V N 4.577 124.039 119.914 -0.753 0.000 2.353 56 V HA 0.136 4.263 4.120 0.012 0.000 0.264 56 V C -0.034 175.824 176.094 -0.393 0.000 1.049 56 V CA -0.335 61.266 62.300 -1.165 0.000 0.896 56 V CB 0.315 31.118 31.823 -1.701 0.000 1.025 56 V HN 1.009 nan 8.190 nan 0.000 0.475 57 D N 4.145 124.437 120.400 -0.180 0.000 2.360 57 D HA 0.086 4.733 4.640 0.012 0.000 0.242 57 D C 0.889 177.402 176.300 0.355 0.000 1.184 57 D CA -0.113 53.964 54.000 0.128 0.000 0.930 57 D CB 1.725 42.597 40.800 0.120 0.000 1.161 57 D HN 0.752 nan 8.370 nan 0.000 0.447 58 E N 0.346 120.703 120.200 0.261 0.000 2.110 58 E HA -0.133 4.224 4.350 0.012 0.000 0.193 58 E C 0.408 177.045 176.600 0.063 0.000 0.988 58 E CA 0.749 57.259 56.400 0.184 0.000 0.804 58 E CB -0.026 29.758 29.700 0.139 0.000 0.745 58 E HN 0.251 nan 8.360 nan 0.000 0.458 59 N N 0.375 119.064 118.700 -0.018 0.000 2.438 59 N HA 0.110 4.857 4.740 0.012 0.000 0.282 59 N C 0.199 175.353 175.510 -0.592 0.000 1.037 59 N CA -0.155 52.773 53.050 -0.203 0.000 0.942 59 N CB 0.736 39.144 38.487 -0.132 0.000 1.136 59 N HN -0.085 nan 8.380 nan 0.000 0.481 60 R N 2.142 122.138 120.500 -0.839 0.000 2.127 60 R HA -0.073 4.274 4.340 0.012 0.000 0.238 60 R C 0.549 176.262 176.300 -0.979 0.000 1.134 60 R CA 1.272 56.448 56.100 -1.541 0.000 0.975 60 R CB -0.104 29.602 30.300 -0.989 0.000 0.865 60 R HN 0.562 nan 8.270 nan 0.000 0.447 61 N N 0.532 118.932 118.700 -0.499 0.000 2.573 61 N HA -0.086 4.661 4.740 0.012 0.000 0.187 61 N C 0.568 175.972 175.510 -0.177 0.000 1.107 61 N CA 0.800 53.688 53.050 -0.269 0.000 0.918 61 N CB -0.058 38.314 38.487 -0.192 0.000 0.966 61 N HN 0.207 nan 8.380 nan 0.000 0.448 62 N N -0.950 117.619 118.700 -0.218 0.000 2.236 62 N HA 0.039 4.786 4.740 0.012 0.000 0.196 62 N C 0.764 176.364 175.510 0.150 0.000 1.114 62 N CA -0.022 53.021 53.050 -0.012 0.000 0.859 62 N CB 0.087 38.586 38.487 0.020 0.000 0.982 62 N HN 0.282 nan 8.380 nan 0.000 0.493 63 W N 0.452 121.713 121.300 -0.066 0.000 2.418 63 W HA 0.061 4.725 4.660 0.007 0.000 0.292 63 W C 1.827 178.411 176.519 0.108 0.000 1.213 63 W CA -0.190 57.099 57.345 -0.093 0.000 1.283 63 W CB -1.445 27.672 29.460 -0.571 0.000 1.119 63 W HN 0.107 nan 8.180 nan 0.000 0.542 64 Y N 1.887 122.332 120.300 0.242 0.000 2.185 64 Y HA -0.453 4.097 4.550 0.000 0.000 0.268 64 Y C 2.313 178.325 175.900 0.186 0.000 1.281 64 Y CA 3.265 61.518 58.100 0.255 0.000 1.101 64 Y CB -0.424 38.123 38.460 0.145 0.000 0.914 64 Y HN -0.045 nan 8.280 nan 0.000 0.517 65 K N -0.721 119.890 120.400 0.351 0.000 2.147 65 K HA -0.167 4.160 4.320 0.012 0.000 0.205 65 K C 1.786 178.472 176.600 0.142 0.000 1.049 65 K CA 1.432 57.859 56.287 0.233 0.000 0.936 65 K CB -0.109 32.517 32.500 0.210 0.000 0.722 65 K HN 0.382 nan 8.250 nan 0.000 0.446 66 E N 0.594 120.884 120.200 0.149 0.000 2.158 66 E HA -0.080 4.277 4.350 0.012 0.000 0.191 66 E C 2.229 178.860 176.600 0.052 0.000 0.982 66 E CA 0.629 57.086 56.400 0.095 0.000 0.823 66 E CB -0.398 29.371 29.700 0.115 0.000 0.766 66 E HN 0.044 nan 8.360 nan 0.000 0.468 67 V N 3.014 122.958 119.914 0.050 0.000 2.250 67 V HA -0.332 3.795 4.120 0.012 0.000 0.250 67 V C 2.496 178.571 176.094 -0.031 0.000 1.060 67 V CA 2.566 64.859 62.300 -0.011 0.000 1.030 67 V CB -1.010 30.787 31.823 -0.043 0.000 0.643 67 V HN 0.417 nan 8.190 nan 0.000 0.445 68 E N 0.078 120.261 120.200 -0.029 0.000 2.110 68 E HA -0.226 4.131 4.350 0.012 0.000 0.193 68 E C 2.011 178.617 176.600 0.010 0.000 0.988 68 E CA 1.916 58.304 56.400 -0.020 0.000 0.804 68 E CB -0.670 29.019 29.700 -0.018 0.000 0.745 68 E HN 0.572 nan 8.360 nan 0.000 0.458 69 T N 0.666 115.237 114.554 0.028 0.000 2.896 69 T HA 0.081 4.438 4.350 0.012 0.000 0.263 69 T C 1.983 176.677 174.700 -0.010 0.000 1.050 69 T CA 0.983 63.121 62.100 0.062 0.000 1.140 69 T CB -0.075 68.855 68.868 0.103 0.000 0.877 69 T HN 0.381 nan 8.240 nan 0.000 0.457 70 A N 1.527 124.326 122.820 -0.036 0.000 1.968 70 A HA 0.002 4.329 4.320 0.012 0.000 0.217 70 A C 2.252 179.781 177.584 -0.092 0.000 1.169 70 A CA 1.153 53.140 52.037 -0.083 0.000 0.638 70 A CB -0.279 18.688 19.000 -0.056 0.000 0.812 70 A HN 0.357 nan 8.150 nan 0.000 0.446 71 K N -0.665 119.698 120.400 -0.062 0.000 2.025 71 K HA -0.078 4.249 4.320 0.012 0.000 0.207 71 K C 2.434 179.017 176.600 -0.029 0.000 1.049 71 K CA 1.323 57.580 56.287 -0.051 0.000 0.933 71 K CB -0.228 32.244 32.500 -0.045 0.000 0.714 71 K HN 0.418 nan 8.250 nan 0.000 0.438 72 S N 0.397 116.099 115.700 0.003 0.000 2.382 72 S HA -0.132 4.345 4.470 0.012 0.000 0.228 72 S C 1.944 176.597 174.600 0.088 0.000 1.027 72 S CA 1.233 59.487 58.200 0.091 0.000 0.991 72 S CB -0.138 63.139 63.200 0.128 0.000 0.823 72 S HN 0.387 nan 8.310 nan 0.000 0.469 73 A N 0.763 123.481 122.820 -0.169 0.000 1.873 73 A HA 0.003 4.330 4.320 0.012 0.000 0.215 73 A C 2.304 179.789 177.584 -0.166 0.000 1.186 73 A CA 1.668 53.431 52.037 -0.456 0.000 0.616 73 A CB -1.107 17.219 19.000 -1.123 0.000 0.823 73 A HN 0.407 nan 8.150 nan 0.000 0.442 74 V N 1.584 121.426 119.914 -0.121 0.000 2.252 74 V HA -0.356 3.771 4.120 0.012 0.000 0.249 74 V C 2.582 178.667 176.094 -0.015 0.000 1.056 74 V CA 2.639 64.907 62.300 -0.052 0.000 1.022 74 V CB -0.849 30.947 31.823 -0.045 0.000 0.641 74 V HN 0.869 nan 8.190 nan 0.000 0.445 75 K N -1.144 119.251 120.400 -0.008 0.000 2.439 75 K HA -0.144 4.183 4.320 0.012 0.000 0.197 75 K C 1.674 178.233 176.600 -0.070 0.000 1.041 75 K CA 1.480 57.747 56.287 -0.034 0.000 0.970 75 K CB -0.316 32.156 32.500 -0.048 0.000 0.773 75 K HN 0.534 nan 8.250 nan 0.000 0.479 76 H N 0.571 119.634 119.070 -0.011 0.000 2.526 76 H HA 0.100 4.662 4.556 0.010 0.000 0.274 76 H C 0.464 175.803 175.328 0.018 0.000 0.999 76 H CA 0.769 56.829 56.048 0.019 0.000 1.157 76 H CB 0.679 30.487 29.762 0.077 0.000 1.407 76 H HN 0.597 nan 8.280 nan 0.000 0.568 77 G N 0.838 109.681 108.800 0.073 0.000 2.255 77 G HA2 -0.127 3.840 3.960 0.012 0.000 0.239 77 G HA3 -0.127 3.840 3.960 0.012 0.000 0.239 77 G C -0.111 174.818 174.900 0.049 0.000 1.083 77 G CA 0.189 45.318 45.100 0.049 0.000 0.826 77 G HN 0.620 nan 8.290 nan 0.000 0.493 78 A N -0.265 122.567 122.820 0.019 0.000 2.386 78 A HA 0.895 5.222 4.320 0.012 0.000 0.311 78 A C 0.288 177.853 177.584 -0.030 0.000 1.068 78 A CA -0.496 51.535 52.037 -0.011 0.000 0.743 78 A CB 1.153 20.114 19.000 -0.066 0.000 1.258 78 A HN 1.612 nan 8.150 nan 0.000 0.429 79 I N -0.349 120.210 120.570 -0.019 0.000 2.532 79 I HA 0.737 4.914 4.170 0.012 0.000 0.292 79 I C -0.777 175.402 176.117 0.103 0.000 1.014 79 I CA -0.768 60.553 61.300 0.033 0.000 1.340 79 I CB 1.398 39.352 38.000 -0.076 0.000 1.422 79 I HN 0.183 nan 8.210 nan 0.000 0.528 80 V N 6.145 126.166 119.914 0.178 0.000 2.483 80 V HA 0.532 4.659 4.120 0.012 0.000 0.297 80 V C -0.448 175.844 176.094 0.329 0.000 1.027 80 V CA -0.390 62.014 62.300 0.173 0.000 0.855 80 V CB 1.140 32.986 31.823 0.039 0.000 0.995 80 V HN 0.743 nan 8.190 nan 0.000 0.424 81 F N 2.996 123.042 119.950 0.160 0.000 2.620 81 F HA 1.029 5.564 4.527 0.013 0.000 0.320 81 F C -0.239 175.642 175.800 0.135 0.000 1.069 81 F CA -1.040 57.061 58.000 0.168 0.000 0.953 81 F CB 1.868 41.006 39.000 0.230 0.000 1.322 81 F HN 0.585 nan 8.300 nan 0.000 0.479 82 A N 1.142 123.996 122.820 0.056 0.000 2.413 82 A HA 0.831 5.158 4.320 0.012 0.000 0.307 82 A C -1.319 176.235 177.584 -0.051 0.000 1.087 82 A CA -0.810 51.165 52.037 -0.103 0.000 0.750 82 A CB 1.523 20.470 19.000 -0.089 0.000 1.296 82 A HN 0.811 nan 8.150 nan 0.000 0.423 83 S N 2.169 117.834 115.700 -0.058 0.000 2.557 83 S HA 0.726 5.203 4.470 0.012 0.000 0.291 83 S C -3.030 171.603 174.600 0.055 0.000 1.116 83 S CA -1.012 57.171 58.200 -0.028 0.000 0.992 83 S CB 2.033 65.189 63.200 -0.073 0.000 1.028 83 S HN 0.592 nan 8.310 nan 0.000 0.484 84 P HA 0.256 nan 4.420 nan 0.000 0.297 84 P C 0.127 177.495 177.300 0.113 0.000 1.319 84 P CA -0.614 62.564 63.100 0.129 0.000 0.810 84 P CB 0.796 32.565 31.700 0.115 0.000 0.947 85 W N 2.106 123.379 121.300 -0.045 0.000 2.539 85 W HA 0.092 4.759 4.660 0.012 0.000 0.281 85 W C 0.168 176.725 176.519 0.064 0.000 1.220 85 W CA 0.408 57.664 57.345 -0.148 0.000 1.332 85 W CB 0.366 29.750 29.460 -0.128 0.000 1.095 85 W HN 0.338 nan 8.180 nan 0.000 0.571 86 N N -0.149 118.792 118.700 0.402 0.000 2.503 86 N HA 0.176 4.923 4.740 0.012 0.000 0.287 86 N C -2.675 173.025 175.510 0.316 0.000 1.096 86 N CA -1.068 52.183 53.050 0.335 0.000 0.936 86 N CB 2.519 41.208 38.487 0.337 0.000 1.570 86 N HN -0.341 nan 8.380 nan 0.000 0.504 87 P HA 0.191 nan 4.420 nan 0.000 0.271 87 P C -2.541 174.827 177.300 0.113 0.000 1.238 87 P CA -0.671 62.578 63.100 0.249 0.000 0.794 87 P CB -0.476 31.230 31.700 0.011 0.000 0.959 88 P HA -0.042 nan 4.420 nan 0.000 0.270 88 P C 1.277 178.586 177.300 0.015 0.000 1.227 88 P CA 0.203 63.283 63.100 -0.032 0.000 0.788 88 P CB 0.045 31.675 31.700 -0.117 0.000 0.926 89 S N 0.618 116.329 115.700 0.019 0.000 2.383 89 S HA -0.221 4.256 4.470 0.012 0.000 0.229 89 S C 1.237 175.851 174.600 0.023 0.000 1.030 89 S CA 1.763 59.980 58.200 0.028 0.000 1.002 89 S CB -1.224 61.992 63.200 0.026 0.000 0.829 89 S HN 0.604 nan 8.310 nan 0.000 0.467 90 D N 0.607 121.019 120.400 0.019 0.000 2.349 90 D HA 0.051 4.698 4.640 0.012 0.000 0.224 90 D C 1.397 177.718 176.300 0.034 0.000 1.029 90 D CA 0.296 54.311 54.000 0.025 0.000 0.879 90 D CB -0.454 40.361 40.800 0.024 0.000 0.906 90 D HN 0.530 nan 8.370 nan 0.000 0.528 91 M N -0.057 119.562 119.600 0.032 0.000 2.333 91 M HA 0.192 4.679 4.480 0.012 0.000 0.257 91 M C -0.156 176.149 176.300 0.008 0.000 1.078 91 M CA -0.136 55.185 55.300 0.034 0.000 1.005 91 M CB 1.496 34.122 32.600 0.043 0.000 1.444 91 M HN -0.167 nan 8.290 nan 0.000 0.496 92 V N 2.012 121.934 119.914 0.013 0.000 2.439 92 V HA 0.301 4.428 4.120 0.012 0.000 0.282 92 V C -0.108 175.999 176.094 0.022 0.000 1.039 92 V CA -0.309 61.998 62.300 0.011 0.000 0.913 92 V CB 1.518 33.356 31.823 0.026 0.000 0.983 92 V HN 0.242 nan 8.190 nan 0.000 0.460 93 E N 3.254 123.471 120.200 0.028 0.000 2.304 93 E HA 0.429 4.786 4.350 0.012 0.000 0.277 93 E C -1.203 175.424 176.600 0.045 0.000 0.898 93 E CA -0.578 55.849 56.400 0.045 0.000 0.764 93 E CB 2.407 32.147 29.700 0.066 0.000 1.216 93 E HN 0.691 nan 8.360 nan 0.000 0.419 94 T N 2.109 116.666 114.554 0.005 0.000 2.758 94 T HA 0.547 4.904 4.350 0.012 0.000 0.285 94 T C 0.154 174.818 174.700 -0.060 0.000 0.981 94 T CA -0.740 61.301 62.100 -0.098 0.000 0.965 94 T CB -0.096 68.705 68.868 -0.112 0.000 0.927 94 T HN 0.356 nan 8.240 nan 0.000 0.448 95 F N 0.816 120.739 119.950 -0.045 0.000 2.355 95 F HA 0.572 5.106 4.527 0.011 0.000 0.340 95 F C 0.403 176.150 175.800 -0.088 0.000 1.067 95 F CA -1.657 56.304 58.000 -0.065 0.000 1.116 95 F CB 0.706 39.661 39.000 -0.074 0.000 1.582 95 F HN 0.472 nan 8.300 nan 0.000 0.512 96 N N 1.386 120.227 118.700 0.235 0.000 2.462 96 N HA 0.241 4.988 4.740 0.012 0.000 0.242 96 N C -1.060 174.502 175.510 0.086 0.000 1.010 96 N CA -0.304 52.784 53.050 0.063 0.000 0.939 96 N CB 0.691 39.203 38.487 0.042 0.000 1.127 96 N HN 0.656 nan 8.380 nan 0.000 0.509 112 A N 0.507 123.576 122.820 0.415 0.000 1.903 112 A HA 0.247 4.574 4.320 0.012 0.000 0.213 112 A C 2.068 179.809 177.584 0.262 0.000 1.185 112 A CA 1.467 53.660 52.037 0.259 0.000 0.628 112 A CB -0.922 18.183 19.000 0.175 0.000 0.830 112 A HN 0.422 nan 8.150 nan 0.000 0.446 113 A N -1.508 121.479 122.820 0.278 0.000 2.019 113 A HA -0.112 4.215 4.320 0.012 0.000 0.219 113 A C 2.084 179.883 177.584 0.359 0.000 1.164 113 A CA 1.725 53.922 52.037 0.265 0.000 0.644 113 A CB -0.681 18.453 19.000 0.223 0.000 0.805 113 A HN 0.680 nan 8.150 nan 0.000 0.449 114 Y N 0.314 120.782 120.300 0.280 0.000 2.243 114 Y HA 0.112 4.669 4.550 0.012 0.000 0.293 114 Y C 2.616 178.732 175.900 0.361 0.000 1.124 114 Y CA 0.709 58.999 58.100 0.317 0.000 1.159 114 Y CB -0.715 37.917 38.460 0.286 0.000 1.008 114 Y HN 0.279 nan 8.280 nan 0.000 0.527 115 A N -0.128 122.879 122.820 0.313 0.000 1.972 115 A HA -0.230 4.097 4.320 0.012 0.000 0.219 115 A C 2.129 179.761 177.584 0.080 0.000 1.169 115 A CA 1.835 53.965 52.037 0.155 0.000 0.635 115 A CB -0.740 18.316 19.000 0.094 0.000 0.810 115 A HN 0.539 nan 8.150 nan 0.000 0.446 116 Q N -0.446 119.440 119.800 0.143 0.000 2.079 116 Q HA -0.194 4.153 4.340 0.012 0.000 0.200 116 Q C 1.940 178.042 176.000 0.172 0.000 0.974 116 Q CA 2.154 58.040 55.803 0.138 0.000 0.840 116 Q CB -0.589 28.243 28.738 0.157 0.000 0.898 116 Q HN 0.858 nan 8.270 nan 0.000 0.430 117 H N -0.304 118.845 119.070 0.131 0.000 2.326 117 H HA -0.076 4.486 4.556 0.011 0.000 0.301 117 H C 1.817 177.211 175.328 0.111 0.000 1.081 117 H CA 1.529 57.684 56.048 0.179 0.000 1.334 117 H CB -0.023 29.879 29.762 0.232 0.000 1.385 117 H HN 0.336 nan 8.280 nan 0.000 0.504 118 L N 0.857 121.936 121.223 -0.240 0.000 2.127 118 L HA -0.200 4.147 4.340 0.012 0.000 0.211 118 L C 2.501 179.277 176.870 -0.155 0.000 1.089 118 L CA 0.932 55.582 54.840 -0.315 0.000 0.757 118 L CB -0.433 41.431 42.059 -0.324 0.000 0.899 118 L HN 0.317 nan 8.230 nan 0.000 0.434 119 N N -0.178 118.482 118.700 -0.066 0.000 2.188 119 N HA -0.164 4.583 4.740 0.012 0.000 0.184 119 N C 1.363 176.866 175.510 -0.012 0.000 1.018 119 N CA 1.165 54.200 53.050 -0.024 0.000 0.858 119 N CB -0.126 38.368 38.487 0.011 0.000 0.989 119 N HN 0.275 nan 8.380 nan 0.000 0.426 120 D N -0.639 119.779 120.400 0.029 0.000 2.317 120 D HA -0.054 4.593 4.640 0.012 0.000 0.211 120 D C 1.489 177.752 176.300 -0.062 0.000 0.966 120 D CA 0.138 54.208 54.000 0.115 0.000 0.876 120 D CB -0.165 40.825 40.800 0.317 0.000 0.927 120 D HN 0.216 nan 8.370 nan 0.000 0.519 121 F N 0.729 120.346 119.950 -0.555 0.000 2.187 121 F HA -0.122 4.413 4.527 0.015 0.000 0.295 121 F C 2.061 177.581 175.800 -0.467 0.000 1.091 121 F CA 0.745 58.139 58.000 -1.010 0.000 1.308 121 F CB -0.136 38.214 39.000 -1.083 0.000 1.030 121 F HN -0.233 nan 8.300 nan 0.000 0.487 122 V N 0.183 119.975 119.914 -0.203 0.000 2.255 122 V HA -0.355 3.772 4.120 0.012 0.000 0.247 122 V C 2.336 178.330 176.094 -0.166 0.000 1.051 122 V CA 2.554 64.753 62.300 -0.167 0.000 1.018 122 V CB -1.220 30.560 31.823 -0.071 0.000 0.641 122 V HN 0.427 nan 8.190 nan 0.000 0.445 123 T N 0.050 114.550 114.554 -0.090 0.000 2.684 123 T HA -0.262 4.095 4.350 0.012 0.000 0.267 123 T C 1.688 176.364 174.700 -0.040 0.000 1.036 123 T CA 2.188 64.265 62.100 -0.037 0.000 1.148 123 T CB -0.510 68.378 68.868 0.034 0.000 0.863 123 T HN 0.425 nan 8.240 nan 0.000 0.436 124 F N 1.719 121.560 119.950 -0.182 0.000 2.069 124 F HA -0.138 4.397 4.527 0.013 0.000 0.298 124 F C 2.249 177.897 175.800 -0.253 0.000 1.113 124 F CA 1.329 59.240 58.000 -0.149 0.000 1.214 124 F CB -0.303 38.647 39.000 -0.082 0.000 0.978 124 F HN -0.022 nan 8.300 nan 0.000 0.474 125 M N 0.184 119.623 119.600 -0.268 0.000 2.279 125 M HA -0.181 4.306 4.480 0.012 0.000 0.264 125 M C 2.125 178.279 176.300 -0.245 0.000 1.062 125 M CA 1.328 56.432 55.300 -0.326 0.000 1.099 125 M CB -1.239 31.090 32.600 -0.452 0.000 1.394 125 M HN 0.157 nan 8.290 nan 0.000 0.426 126 K N 0.989 121.269 120.400 -0.201 0.000 1.980 126 K HA -0.051 4.276 4.320 0.012 0.000 0.208 126 K C 1.363 177.868 176.600 -0.158 0.000 1.043 126 K CA 1.099 57.299 56.287 -0.146 0.000 0.938 126 K CB -0.509 31.927 32.500 -0.106 0.000 0.724 126 K HN 0.397 nan 8.250 nan 0.000 0.438 127 N N 1.235 119.831 118.700 -0.173 0.000 2.635 127 N HA -0.132 4.615 4.740 0.012 0.000 0.191 127 N C 0.305 175.665 175.510 -0.250 0.000 1.155 127 N CA 0.404 53.348 53.050 -0.178 0.000 0.927 127 N CB 0.012 38.411 38.487 -0.147 0.000 0.976 127 N HN 0.164 nan 8.380 nan 0.000 0.448 128 N N -0.808 117.704 118.700 -0.314 0.000 2.365 128 N HA 0.147 4.894 4.740 0.012 0.000 0.257 128 N C 0.449 175.827 175.510 -0.220 0.000 1.287 128 N CA 0.291 53.144 53.050 -0.327 0.000 0.882 128 N CB 0.511 38.666 38.487 -0.554 0.000 1.250 128 N HN 0.192 nan 8.380 nan 0.000 0.507 129 G N -0.906 107.794 108.800 -0.167 0.000 2.194 129 G HA2 -0.241 3.726 3.960 0.012 0.000 0.236 129 G HA3 -0.241 3.726 3.960 0.012 0.000 0.236 129 G C -0.315 174.525 174.900 -0.100 0.000 0.987 129 G CA 0.282 45.311 45.100 -0.118 0.000 0.635 129 G HN 0.197 nan 8.290 nan 0.000 0.520 130 V N 1.383 121.227 119.914 -0.117 0.000 2.347 130 V HA 0.469 4.596 4.120 0.012 0.000 0.280 130 V C 0.086 176.135 176.094 -0.075 0.000 1.021 130 V CA -0.974 61.270 62.300 -0.092 0.000 0.847 130 V CB 1.420 33.180 31.823 -0.106 0.000 0.990 130 V HN 0.280 nan 8.190 nan 0.000 0.444 131 N N 4.650 123.328 118.700 -0.037 0.000 2.402 131 N HA 0.292 5.039 4.740 0.012 0.000 0.259 131 N C -0.414 175.116 175.510 0.032 0.000 1.167 131 N CA 0.009 53.053 53.050 -0.010 0.000 0.949 131 N CB 0.345 38.839 38.487 0.010 0.000 1.212 131 N HN 0.605 nan 8.380 nan 0.000 0.493 132 L N 3.216 124.450 121.223 0.018 0.000 2.433 132 L HA 0.039 4.386 4.340 0.012 0.000 0.275 132 L C 1.314 178.258 176.870 0.124 0.000 1.128 132 L CA -0.154 54.735 54.840 0.081 0.000 0.875 132 L CB 0.291 42.378 42.059 0.048 0.000 1.171 132 L HN 0.624 nan 8.230 nan 0.000 0.463 133 Y N 4.233 124.589 120.300 0.094 0.000 2.181 133 Y HA -0.060 4.496 4.550 0.011 0.000 0.288 133 Y C 1.050 176.972 175.900 0.037 0.000 1.146 133 Y CA 1.369 59.524 58.100 0.092 0.000 1.164 133 Y CB 0.386 38.954 38.460 0.180 0.000 0.982 133 Y HN 0.659 nan 8.280 nan 0.000 0.515 134 A N -0.705 122.244 122.820 0.215 0.000 2.588 134 A HA 0.629 4.956 4.320 0.012 0.000 0.290 134 A C -1.849 175.809 177.584 0.123 0.000 1.136 134 A CA -0.568 51.503 52.037 0.056 0.000 0.681 134 A CB 1.000 19.944 19.000 -0.094 0.000 1.282 134 A HN 0.161 nan 8.150 nan 0.000 0.421 135 I N -0.258 120.333 120.570 0.035 0.000 2.894 135 I HA 0.566 4.743 4.170 0.012 0.000 0.302 135 I C -0.261 175.847 176.117 -0.015 0.000 1.188 135 I CA -0.383 60.944 61.300 0.044 0.000 1.014 135 I CB 2.284 40.282 38.000 -0.003 0.000 1.242 135 I HN 0.697 nan 8.210 nan 0.000 0.430 136 S N 3.209 118.899 115.700 -0.018 0.000 2.578 136 S HA 0.406 4.883 4.470 0.012 0.000 0.283 136 S C 0.722 175.224 174.600 -0.164 0.000 1.195 136 S CA -0.596 57.553 58.200 -0.084 0.000 1.050 136 S CB 1.796 64.963 63.200 -0.055 0.000 1.012 136 S HN 0.449 nan 8.310 nan 0.000 0.511 137 V N 2.522 122.301 119.914 -0.225 0.000 2.283 137 V HA 0.095 4.222 4.120 0.012 0.000 0.243 137 V C 0.692 176.514 176.094 -0.454 0.000 1.039 137 V CA 1.550 63.632 62.300 -0.362 0.000 1.016 137 V CB -0.522 31.042 31.823 -0.432 0.000 0.650 137 V HN 0.867 nan 8.190 nan 0.000 0.449 138 Q N -0.301 119.209 119.800 -0.482 0.000 2.320 138 Q HA 0.302 4.649 4.340 0.012 0.000 0.272 138 Q C -0.886 174.877 176.000 -0.394 0.000 1.023 138 Q CA -0.439 55.103 55.803 -0.434 0.000 0.855 138 Q CB 1.205 29.499 28.738 -0.740 0.000 1.367 138 Q HN 0.378 nan 8.270 nan 0.000 0.406 139 N N 2.799 121.212 118.700 -0.477 0.000 2.442 139 N HA 0.117 4.864 4.740 0.012 0.000 0.265 139 N C -0.942 174.295 175.510 -0.456 0.000 1.138 139 N CA 0.335 52.976 53.050 -0.681 0.000 0.956 139 N CB 0.475 38.062 38.487 -1.500 0.000 1.067 139 N HN 0.659 nan 8.380 nan 0.000 0.474 140 E N 1.547 121.568 120.200 -0.299 0.000 2.012 140 E HA -0.197 4.160 4.350 0.012 0.000 0.171 140 E C -1.820 174.895 176.600 0.192 0.000 1.512 140 E CA 0.017 56.402 56.400 -0.025 0.000 0.577 140 E CB -0.933 28.845 29.700 0.129 0.000 1.034 140 E HN 0.587 nan 8.360 nan 0.000 0.293 141 P HA -0.095 nan 4.420 nan 0.000 0.240 141 P C 0.387 177.817 177.300 0.215 0.000 1.190 141 P CA 1.071 64.289 63.100 0.196 0.000 0.781 141 P CB 0.173 32.019 31.700 0.244 0.000 0.931 142 D N -2.385 118.174 120.400 0.266 0.000 2.339 142 D HA -0.090 4.557 4.640 0.012 0.000 0.217 142 D C 0.091 176.559 176.300 0.280 0.000 1.050 142 D CA -0.099 54.152 54.000 0.417 0.000 0.856 142 D CB -0.907 40.175 40.800 0.470 0.000 0.922 142 D HN 0.195 nan 8.370 nan 0.000 0.518 143 Y N 0.503 120.645 120.300 -0.264 0.000 2.477 143 Y HA 0.532 5.089 4.550 0.011 0.000 0.340 143 Y C 0.158 175.478 175.900 -0.967 0.000 0.987 143 Y CA -0.768 56.948 58.100 -0.640 0.000 1.127 143 Y CB 0.919 38.794 38.460 -0.976 0.000 1.139 143 Y HN 0.021 nan 8.280 nan 0.000 0.637 144 A N 0.968 122.659 122.820 -1.882 0.000 2.545 144 A HA 0.157 4.484 4.320 0.012 0.000 0.277 144 A C 1.304 177.682 177.584 -2.011 0.000 1.301 144 A CA -0.116 50.606 52.037 -2.192 0.000 0.935 144 A CB -0.658 17.303 19.000 -1.731 0.000 1.093 144 A HN 0.829 nan 8.150 nan 0.000 0.519 145 H N 0.405 118.603 119.070 -1.454 0.000 2.400 145 H HA -0.187 4.376 4.556 0.011 0.000 0.295 145 H C 0.771 175.774 175.328 -0.541 0.000 1.118 145 H CA 2.088 57.762 56.048 -0.623 0.000 1.256 145 H CB 0.297 29.725 29.762 -0.558 0.000 1.365 145 H HN 0.650 nan 8.280 nan 0.000 0.502 146 E N -1.144 118.641 120.200 -0.692 0.000 2.603 146 E HA 0.091 4.448 4.350 0.012 0.000 0.211 146 E C -0.091 176.482 176.600 -0.044 0.000 0.995 146 E CA -0.270 55.935 56.400 -0.325 0.000 0.990 146 E CB 0.598 30.185 29.700 -0.188 0.000 1.036 146 E HN 0.420 nan 8.360 nan 0.000 0.475 147 W N -1.879 119.371 121.300 -0.082 0.000 4.317 147 W HA 0.499 5.167 4.660 0.013 0.000 0.456 147 W C -0.542 175.909 176.519 -0.112 0.000 2.487 147 W CA -0.669 56.670 57.345 -0.009 0.000 1.082 147 W CB 0.066 29.613 29.460 0.144 0.000 2.098 147 W HN -0.481 nan 8.180 nan 0.000 0.571 148 T N 1.421 116.167 114.554 0.320 0.000 2.756 148 T HA 0.247 4.604 4.350 0.012 0.000 0.290 148 T C -1.185 173.635 174.700 0.201 0.000 0.985 148 T CA -0.276 61.931 62.100 0.177 0.000 0.955 148 T CB -0.042 68.942 68.868 0.194 0.000 0.930 148 T HN 0.208 nan 8.240 nan 0.000 0.451 149 W N 2.526 123.877 121.300 0.085 0.000 2.181 149 W HA 0.426 5.093 4.660 0.013 0.000 0.335 149 W C -0.459 176.178 176.519 0.198 0.000 1.310 149 W CA -0.295 57.129 57.345 0.132 0.000 1.226 149 W CB 0.445 29.910 29.460 0.009 0.000 1.155 149 W HN 0.591 nan 8.180 nan 0.000 0.565 150 W N 2.132 123.628 121.300 0.326 0.000 2.839 150 W HA 0.400 5.067 4.660 0.011 0.000 0.334 150 W C 0.163 176.824 176.519 0.237 0.000 1.064 150 W CA -1.084 56.399 57.345 0.230 0.000 1.236 150 W CB 1.185 30.710 29.460 0.108 0.000 1.405 150 W HN 0.226 nan 8.180 nan 0.000 0.478 151 T N 0.034 114.818 114.554 0.383 0.000 2.788 151 T HA 0.258 4.615 4.350 0.012 0.000 0.287 151 T C -1.796 173.070 174.700 0.277 0.000 1.007 151 T CA -1.276 60.986 62.100 0.270 0.000 1.005 151 T CB 1.301 70.257 68.868 0.147 0.000 1.012 151 T HN 0.096 nan 8.240 nan 0.000 0.530 152 P HA -0.177 nan 4.420 nan 0.000 0.216 152 P C 1.800 179.212 177.300 0.187 0.000 1.153 152 P CA 1.587 64.794 63.100 0.179 0.000 0.858 152 P CB -0.068 31.712 31.700 0.133 0.000 0.789 153 Q N 0.335 120.230 119.800 0.158 0.000 2.170 153 Q HA -0.180 4.167 4.340 0.012 0.000 0.203 153 Q C 1.825 177.953 176.000 0.214 0.000 0.976 153 Q CA 1.831 57.721 55.803 0.145 0.000 0.858 153 Q CB -1.063 27.725 28.738 0.084 0.000 0.907 153 Q HN 0.261 nan 8.270 nan 0.000 0.433 154 E N 0.071 120.437 120.200 0.277 0.000 2.112 154 E HA -0.055 4.302 4.350 0.012 0.000 0.190 154 E C 1.880 178.902 176.600 0.703 0.000 0.979 154 E CA 0.807 57.464 56.400 0.427 0.000 0.814 154 E CB 0.042 29.935 29.700 0.322 0.000 0.762 154 E HN 0.394 nan 8.360 nan 0.000 0.460 155 I N 0.874 121.801 120.570 0.596 0.000 2.252 155 I HA -0.210 3.967 4.170 0.012 0.000 0.245 155 I C 2.463 178.796 176.117 0.360 0.000 1.102 155 I CA 0.842 62.397 61.300 0.425 0.000 1.385 155 I CB -0.619 37.499 38.000 0.197 0.000 1.064 155 I HN 0.205 nan 8.210 nan 0.000 0.414 156 L N 0.811 122.205 121.223 0.284 0.000 2.083 156 L HA -0.163 4.184 4.340 0.012 0.000 0.209 156 L C 2.699 179.714 176.870 0.242 0.000 1.083 156 L CA 1.704 56.674 54.840 0.217 0.000 0.752 156 L CB -0.608 41.546 42.059 0.159 0.000 0.899 156 L HN 0.073 nan 8.230 nan 0.000 0.433 157 R N -1.201 119.483 120.500 0.307 0.000 2.070 157 R HA -0.208 4.139 4.340 0.012 0.000 0.233 157 R C 2.335 178.873 176.300 0.397 0.000 1.137 157 R CA 2.082 58.358 56.100 0.294 0.000 0.945 157 R CB -0.927 29.537 30.300 0.274 0.000 0.845 157 R HN 0.424 nan 8.270 nan 0.000 0.430 158 F N 0.900 121.129 119.950 0.465 0.000 2.095 158 F HA -0.176 4.357 4.527 0.011 0.000 0.298 158 F C 1.420 177.352 175.800 0.220 0.000 1.104 158 F CA 1.243 59.501 58.000 0.430 0.000 1.232 158 F CB -0.164 39.108 39.000 0.453 0.000 0.987 158 F HN -0.019 nan 8.300 nan 0.000 0.475 162 N N -0.408 118.149 118.700 -0.238 0.000 2.160 162 N HA 0.136 4.883 4.740 0.012 0.000 0.242 162 N C 1.293 176.480 175.510 -0.538 0.000 1.204 162 N CA 0.917 53.712 53.050 -0.424 0.000 0.813 162 N CB 0.443 38.518 38.487 -0.686 0.000 1.384 162 N HN 0.044 nan 8.380 nan 0.000 0.476 163 A N 0.769 123.268 122.820 -0.534 0.000 2.014 163 A HA 0.175 4.502 4.320 0.012 0.000 0.218 163 A C 1.975 179.474 177.584 -0.142 0.000 1.163 163 A CA 1.653 53.518 52.037 -0.287 0.000 0.652 163 A CB -0.842 18.090 19.000 -0.113 0.000 0.808 163 A HN 0.252 nan 8.150 nan 0.000 0.449 164 G N -1.035 107.690 108.800 -0.125 0.000 2.708 164 G HA2 0.078 4.045 3.960 0.012 0.000 0.210 164 G HA3 0.078 4.045 3.960 0.012 0.000 0.210 164 G C 1.216 176.075 174.900 -0.069 0.000 1.141 164 G CA 1.000 46.052 45.100 -0.079 0.000 0.788 164 G HN 0.461 nan 8.290 nan 0.000 0.531 165 S N -0.284 115.367 115.700 -0.082 0.000 2.511 165 S HA 0.261 4.738 4.470 0.012 0.000 0.214 165 S C 0.823 175.396 174.600 -0.045 0.000 0.997 165 S CA -0.484 57.683 58.200 -0.055 0.000 0.908 165 S CB 0.288 63.459 63.200 -0.048 0.000 0.803 165 S HN 0.290 nan 8.310 nan 0.000 0.504 166 I N 3.048 123.585 120.570 -0.055 0.000 2.517 166 I HA 0.067 4.244 4.170 0.012 0.000 0.285 166 I C 0.825 176.913 176.117 -0.049 0.000 1.106 166 I CA 0.116 61.389 61.300 -0.045 0.000 1.402 166 I CB 0.227 38.203 38.000 -0.041 0.000 1.399 166 I HN 0.132 nan 8.210 nan 0.000 0.535 167 N N 5.720 124.394 118.700 -0.044 0.000 2.843 167 N HA 0.380 5.127 4.740 0.012 0.000 0.284 167 N C -0.454 175.020 175.510 -0.060 0.000 1.274 167 N CA -0.211 52.810 53.050 -0.049 0.000 1.045 167 N CB 0.197 38.660 38.487 -0.039 0.000 1.370 167 N HN 0.776 nan 8.380 nan 0.000 0.525 168 A N 0.358 123.137 122.820 -0.069 0.000 2.602 168 A HA 0.455 4.782 4.320 0.012 0.000 0.290 168 A C -0.705 176.814 177.584 -0.109 0.000 1.114 168 A CA -0.792 51.193 52.037 -0.086 0.000 0.683 168 A CB 1.060 20.025 19.000 -0.058 0.000 1.281 168 A HN 0.355 nan 8.150 nan 0.000 0.416 169 R N 0.160 120.567 120.500 -0.155 0.000 2.484 169 R HA 0.350 4.697 4.340 0.012 0.000 0.293 169 R C -0.866 175.343 176.300 -0.152 0.000 1.023 169 R CA 0.034 56.023 56.100 -0.185 0.000 1.037 169 R CB 0.331 30.461 30.300 -0.284 0.000 0.951 169 R HN 0.374 nan 8.270 nan 0.000 0.418 170 V N 6.256 126.089 119.914 -0.136 0.000 2.350 170 V HA 0.273 4.400 4.120 0.012 0.000 0.276 170 V C 0.423 176.431 176.094 -0.144 0.000 1.028 170 V CA -0.469 61.767 62.300 -0.107 0.000 0.860 170 V CB 1.165 32.954 31.823 -0.057 0.000 0.990 170 V HN 0.600 nan 8.190 nan 0.000 0.453 171 I N 4.653 125.126 120.570 -0.161 0.000 2.315 171 I HA 0.738 4.915 4.170 0.012 0.000 0.291 171 I C 0.381 176.402 176.117 -0.160 0.000 1.006 171 I CA -0.041 61.137 61.300 -0.203 0.000 1.265 171 I CB 1.419 39.277 38.000 -0.237 0.000 1.387 171 I HN 0.714 nan 8.210 nan 0.000 0.475 172 A N 8.329 131.060 122.820 -0.147 0.000 2.556 172 A HA 0.870 5.197 4.320 0.012 0.000 0.294 172 A C -2.558 174.950 177.584 -0.127 0.000 1.091 172 A CA -1.176 50.778 52.037 -0.138 0.000 0.704 172 A CB 1.919 20.869 19.000 -0.084 0.000 1.300 172 A HN 0.499 nan 8.150 nan 0.000 0.406 173 P HA 0.240 nan 4.420 nan 0.000 0.290 173 P C -0.502 176.667 177.300 -0.218 0.000 1.519 173 P CA -0.088 62.912 63.100 -0.168 0.000 1.189 173 P CB 0.242 31.885 31.700 -0.095 0.000 1.569 174 E N -0.399 119.649 120.200 -0.254 0.000 2.228 174 E HA -0.185 4.172 4.350 0.012 0.000 0.213 174 E C -0.140 176.180 176.600 -0.468 0.000 1.282 174 E CA 0.238 56.406 56.400 -0.386 0.000 0.707 174 E CB -1.602 27.872 29.700 -0.376 0.000 1.150 174 E HN 0.222 nan 8.360 nan 0.000 0.362 175 S N -0.307 115.207 115.700 -0.309 0.000 2.568 175 S HA 0.132 4.609 4.470 0.012 0.000 0.282 175 S C 0.948 175.411 174.600 -0.229 0.000 1.338 175 S CA 0.179 58.275 58.200 -0.174 0.000 1.045 175 S CB 0.354 63.482 63.200 -0.119 0.000 0.873 175 S HN 0.407 nan 8.310 nan 0.000 0.516 176 F N 2.599 122.474 119.950 -0.126 0.000 2.456 176 F HA 0.245 4.779 4.527 0.011 0.000 0.298 176 F C 1.627 177.464 175.800 0.062 0.000 1.104 176 F CA 0.892 58.889 58.000 -0.006 0.000 1.435 176 F CB -0.129 38.886 39.000 0.024 0.000 1.078 176 F HN 0.658 nan 8.300 nan 0.000 0.546 177 Q N -1.292 118.081 119.800 -0.711 0.000 2.057 177 Q HA 0.073 4.420 4.340 0.012 0.000 0.216 177 Q C -0.490 175.370 176.000 -0.234 0.000 0.788 177 Q CA -0.446 54.993 55.803 -0.607 0.000 1.053 177 Q CB 0.027 28.111 28.738 -1.090 0.000 1.210 177 Q HN 0.290 nan 8.270 nan 0.000 0.455 178 Y N -0.102 120.004 120.300 -0.324 0.000 3.589 178 Y HA -0.272 4.285 4.550 0.012 0.000 0.218 178 Y C -1.200 174.537 175.900 -0.272 0.000 1.234 178 Y CA 0.509 58.448 58.100 -0.267 0.000 1.576 178 Y CB -1.694 36.624 38.460 -0.236 0.000 1.487 178 Y HN 0.270 nan 8.280 nan 0.000 0.616 179 L N 1.269 122.454 121.223 -0.064 0.000 2.456 179 L HA -0.010 4.337 4.340 0.012 0.000 0.277 179 L C 1.519 178.352 176.870 -0.061 0.000 1.124 179 L CA 0.247 55.044 54.840 -0.072 0.000 0.880 179 L CB 0.431 42.465 42.059 -0.042 0.000 1.192 179 L HN 0.148 nan 8.230 nan 0.000 0.463 180 K N 1.745 122.058 120.400 -0.145 0.000 2.432 180 K HA -0.099 4.228 4.320 0.012 0.000 0.196 180 K C 1.608 178.190 176.600 -0.030 0.000 1.038 180 K CA 0.977 57.128 56.287 -0.226 0.000 0.986 180 K CB -0.070 32.100 32.500 -0.550 0.000 0.782 180 K HN 0.695 nan 8.250 nan 0.000 0.485 181 N N 0.629 119.333 118.700 0.007 0.000 2.364 181 N HA -0.193 4.554 4.740 0.012 0.000 0.183 181 N C 1.599 177.157 175.510 0.080 0.000 1.022 181 N CA 0.754 53.837 53.050 0.056 0.000 0.883 181 N CB -0.134 38.386 38.487 0.056 0.000 0.965 181 N HN 0.042 nan 8.380 nan 0.000 0.438 182 L N 0.200 121.467 121.223 0.073 0.000 2.179 182 L HA 0.108 4.455 4.340 0.012 0.000 0.208 182 L C 1.689 178.614 176.870 0.091 0.000 1.096 182 L CA 1.162 56.056 54.840 0.091 0.000 0.779 182 L CB -0.269 41.839 42.059 0.082 0.000 0.922 182 L HN 0.448 nan 8.230 nan 0.000 0.443 183 S N -3.306 112.452 115.700 0.097 0.000 2.524 183 S HA 0.075 4.552 4.470 0.012 0.000 0.215 183 S C 1.376 176.108 174.600 0.221 0.000 0.986 183 S CA -0.153 58.139 58.200 0.153 0.000 0.911 183 S CB -0.219 63.093 63.200 0.186 0.000 0.805 183 S HN 0.291 nan 8.310 nan 0.000 0.501 184 D N 3.344 123.863 120.400 0.198 0.000 2.097 184 D HA -0.004 4.643 4.640 0.012 0.000 0.195 184 D C -0.809 175.573 176.300 0.136 0.000 0.989 184 D CA 1.171 55.288 54.000 0.194 0.000 0.827 184 D CB -1.466 39.426 40.800 0.153 0.000 0.966 184 D HN 0.358 nan 8.370 nan 0.000 0.456 185 P HA -0.020 nan 4.420 nan 0.000 0.219 185 P C 1.710 179.065 177.300 0.093 0.000 1.150 185 P CA 0.697 63.855 63.100 0.097 0.000 0.814 185 P CB 0.018 31.777 31.700 0.100 0.000 0.787 186 I N -0.142 120.492 120.570 0.105 0.000 2.179 186 I HA -0.197 3.980 4.170 0.012 0.000 0.242 186 I C 2.275 178.438 176.117 0.078 0.000 1.088 186 I CA 1.365 62.721 61.300 0.094 0.000 1.357 186 I CB -0.847 37.212 38.000 0.098 0.000 1.051 186 I HN -0.094 nan 8.210 nan 0.000 0.409 187 L N -1.646 119.631 121.223 0.090 0.000 2.509 187 L HA 0.145 4.492 4.340 0.012 0.000 0.222 187 L C 1.629 178.513 176.870 0.023 0.000 1.123 187 L CA 1.086 55.959 54.840 0.055 0.000 0.856 187 L CB -0.599 41.500 42.059 0.067 0.000 0.985 187 L HN 0.217 nan 8.230 nan 0.000 0.456 188 N N 0.606 119.330 118.700 0.040 0.000 2.446 188 N HA -0.032 4.715 4.740 0.012 0.000 0.179 188 N C -0.321 175.202 175.510 0.021 0.000 1.054 188 N CA 0.555 53.621 53.050 0.026 0.000 0.905 188 N CB 0.182 38.693 38.487 0.040 0.000 0.973 188 N HN 0.481 nan 8.380 nan 0.000 0.448 189 D N -0.074 120.344 120.400 0.029 0.000 2.233 189 D HA 0.241 4.888 4.640 0.012 0.000 0.240 189 D C -1.741 174.568 176.300 0.015 0.000 1.074 189 D CA -2.173 51.842 54.000 0.025 0.000 0.838 189 D CB 2.085 42.908 40.800 0.038 0.000 1.124 189 D HN -0.121 nan 8.370 nan 0.000 0.475 190 P HA -0.129 nan 4.420 nan 0.000 0.217 190 P C 0.903 178.203 177.300 -0.001 0.000 1.150 190 P CA 1.083 64.181 63.100 -0.003 0.000 0.832 190 P CB 0.231 31.927 31.700 -0.007 0.000 0.787 191 Q N -0.962 118.842 119.800 0.006 0.000 2.297 191 Q HA -0.006 4.341 4.340 0.012 0.000 0.204 191 Q C 1.942 177.948 176.000 0.010 0.000 0.962 191 Q CA 1.366 57.172 55.803 0.006 0.000 0.879 191 Q CB -0.397 28.347 28.738 0.010 0.000 0.947 191 Q HN 0.226 nan 8.270 nan 0.000 0.462 192 A N 0.224 123.057 122.820 0.021 0.000 2.095 192 A HA 0.075 4.402 4.320 0.012 0.000 0.212 192 A C 1.923 179.521 177.584 0.023 0.000 1.162 192 A CA 0.081 52.137 52.037 0.032 0.000 0.753 192 A CB -0.110 18.923 19.000 0.056 0.000 0.840 192 A HN 0.210 nan 8.150 nan 0.000 0.468 193 L N -0.653 120.578 121.223 0.013 0.000 2.109 193 L HA -0.137 4.210 4.340 0.012 0.000 0.207 193 L C 3.023 179.887 176.870 -0.011 0.000 1.086 193 L CA 1.050 55.892 54.840 0.003 0.000 0.760 193 L CB -0.354 41.698 42.059 -0.011 0.000 0.910 193 L HN 0.435 nan 8.230 nan 0.000 0.437 194 A N -0.037 122.774 122.820 -0.015 0.000 1.972 194 A HA -0.224 4.103 4.320 0.012 0.000 0.219 194 A C 1.886 179.453 177.584 -0.028 0.000 1.169 194 A CA 1.869 53.892 52.037 -0.024 0.000 0.635 194 A CB -0.756 18.230 19.000 -0.023 0.000 0.810 194 A HN 0.541 nan 8.150 nan 0.000 0.446 195 N N -1.467 117.220 118.700 -0.021 0.000 2.512 195 N HA 0.062 4.809 4.740 0.012 0.000 0.183 195 N C 0.475 175.968 175.510 -0.028 0.000 1.073 195 N CA 0.121 53.155 53.050 -0.027 0.000 0.911 195 N CB -0.008 38.467 38.487 -0.021 0.000 0.964 195 N HN 0.515 nan 8.380 nan 0.000 0.447 196 M N 0.470 120.056 119.600 -0.023 0.000 2.336 196 M HA 0.120 4.607 4.480 0.012 0.000 0.342 196 M C -0.600 175.671 176.300 -0.048 0.000 1.128 196 M CA -0.316 54.965 55.300 -0.032 0.000 1.016 196 M CB 1.316 33.913 32.600 -0.004 0.000 1.665 196 M HN -0.065 nan 8.290 nan 0.000 0.445 197 D N 4.143 124.490 120.400 -0.088 0.000 2.470 197 D HA 0.294 4.941 4.640 0.012 0.000 0.238 197 D C -0.141 176.081 176.300 -0.131 0.000 1.054 197 D CA 0.801 54.739 54.000 -0.103 0.000 0.896 197 D CB 1.107 41.821 40.800 -0.144 0.000 1.118 197 D HN 0.475 nan 8.370 nan 0.000 0.497 198 I N 1.793 122.235 120.570 -0.215 0.000 2.447 198 I HA 0.231 4.408 4.170 0.012 0.000 0.287 198 I C -0.717 175.257 176.117 -0.238 0.000 1.023 198 I CA -0.665 60.434 61.300 -0.335 0.000 1.083 198 I CB 3.025 40.568 38.000 -0.762 0.000 1.245 198 I HN -0.219 nan 8.210 nan 0.000 0.434 199 L N 5.964 127.085 121.223 -0.171 0.000 2.278 199 L HA 0.598 4.945 4.340 0.012 0.000 0.287 199 L C 0.412 177.144 176.870 -0.230 0.000 1.072 199 L CA 0.069 54.799 54.840 -0.182 0.000 0.819 199 L CB 0.605 42.534 42.059 -0.216 0.000 1.176 199 L HN 0.740 nan 8.230 nan 0.000 0.435 200 G N 2.173 110.849 108.800 -0.207 0.000 2.416 200 G HA2 0.657 4.624 3.960 0.012 0.000 0.329 200 G HA3 0.657 4.624 3.960 0.012 0.000 0.329 200 G C -0.869 173.884 174.900 -0.246 0.000 1.173 200 G CA -0.157 44.838 45.100 -0.174 0.000 0.929 200 G HN 0.569 nan 8.290 nan 0.000 0.475 201 T N -1.259 113.141 114.554 -0.256 0.000 2.894 201 T HA 0.581 4.938 4.350 0.012 0.000 0.309 201 T C -0.811 173.754 174.700 -0.226 0.000 1.208 201 T CA -0.868 60.998 62.100 -0.389 0.000 1.016 201 T CB 1.550 69.959 68.868 -0.766 0.000 1.192 201 T HN 0.636 nan 8.240 nan 0.000 0.491 202 H N 0.233 119.104 119.070 -0.331 0.000 2.595 202 H HA 0.595 5.158 4.556 0.011 0.000 0.346 202 H C -0.075 175.001 175.328 -0.421 0.000 1.181 202 H CA -1.402 54.418 56.048 -0.380 0.000 1.242 202 H CB 1.830 31.475 29.762 -0.194 0.000 1.652 202 H HN 0.348 nan 8.280 nan 0.000 0.548 203 L N 2.102 123.079 121.223 -0.410 0.000 3.209 203 L HA 0.186 4.533 4.340 0.012 0.000 0.279 203 L C -0.834 175.888 176.870 -0.248 0.000 1.301 203 L CA -0.320 54.328 54.840 -0.319 0.000 1.004 203 L CB -0.108 41.728 42.059 -0.371 0.000 1.402 203 L HN 0.526 nan 8.230 nan 0.000 0.577 204 Y N 0.957 121.171 120.300 -0.143 0.000 2.697 204 Y HA 0.291 4.848 4.550 0.011 0.000 0.349 204 Y C 1.597 177.457 175.900 -0.067 0.000 1.120 204 Y CA 0.757 58.774 58.100 -0.139 0.000 1.468 204 Y CB 0.324 38.700 38.460 -0.140 0.000 1.182 204 Y HN 0.413 nan 8.280 nan 0.000 0.525 205 G N 2.179 111.059 108.800 0.133 0.000 2.184 205 G HA2 -0.311 3.656 3.960 0.012 0.000 0.264 205 G HA3 -0.311 3.656 3.960 0.012 0.000 0.264 205 G C 0.244 175.208 174.900 0.107 0.000 0.975 205 G CA 0.247 45.420 45.100 0.122 0.000 0.642 205 G HN 0.579 nan 8.290 nan 0.000 0.536 206 T N 2.645 117.264 114.554 0.109 0.000 2.834 206 T HA 0.473 4.830 4.350 0.012 0.000 0.298 206 T C 0.392 175.263 174.700 0.285 0.000 0.966 206 T CA -0.037 62.155 62.100 0.153 0.000 1.141 206 T CB 1.484 70.429 68.868 0.128 0.000 0.905 206 T HN 0.298 nan 8.240 nan 0.000 0.535 207 Q N 2.107 122.022 119.800 0.191 0.000 2.260 207 Q HA 0.261 4.608 4.340 0.012 0.000 0.238 207 Q C 1.605 177.630 176.000 0.043 0.000 0.948 207 Q CA -0.491 55.377 55.803 0.107 0.000 0.895 207 Q CB 0.986 29.754 28.738 0.050 0.000 1.218 207 Q HN 0.448 nan 8.270 nan 0.000 0.470 208 V N 1.137 120.884 119.914 -0.279 0.000 2.392 208 V HA -0.290 3.837 4.120 0.012 0.000 0.249 208 V C 2.155 178.125 176.094 -0.206 0.000 1.059 208 V CA 2.316 64.227 62.300 -0.648 0.000 1.051 208 V CB -1.083 30.403 31.823 -0.562 0.000 0.658 208 V HN 0.873 nan 8.190 nan 0.000 0.455 209 S N 0.043 115.694 115.700 -0.082 0.000 2.440 209 S HA -0.254 4.223 4.470 0.012 0.000 0.238 209 S C 1.687 176.298 174.600 0.019 0.000 1.010 209 S CA 1.265 59.453 58.200 -0.019 0.000 0.972 209 S CB -0.389 62.804 63.200 -0.011 0.000 0.774 209 S HN 0.669 nan 8.310 nan 0.000 0.501 210 Q N -0.367 119.472 119.800 0.064 0.000 2.319 210 Q HA 0.333 4.680 4.340 0.012 0.000 0.202 210 Q C 1.225 177.246 176.000 0.036 0.000 0.896 210 Q CA -0.002 55.814 55.803 0.021 0.000 0.942 210 Q CB -0.389 28.349 28.738 0.000 0.000 1.083 210 Q HN 0.689 nan 8.270 nan 0.000 0.510 211 F N 1.827 121.712 119.950 -0.108 0.000 2.146 211 F HA -0.070 4.465 4.527 0.012 0.000 0.298 211 F C -0.929 174.812 175.800 -0.099 0.000 1.096 211 F CA -0.131 57.850 58.000 -0.030 0.000 1.275 211 F CB -0.876 38.159 39.000 0.058 0.000 1.008 211 F HN 0.062 nan 8.300 nan 0.000 0.480 212 P HA -0.066 nan 4.420 nan 0.000 0.274 212 P C -1.353 175.943 177.300 -0.005 0.000 1.231 212 P CA 0.388 63.513 63.100 0.041 0.000 0.790 212 P CB 0.406 32.138 31.700 0.053 0.000 0.951 213 Y N 4.275 124.506 120.300 -0.115 0.000 2.535 213 Y HA 0.286 4.843 4.550 0.011 0.000 0.341 213 Y C -2.049 173.867 175.900 0.027 0.000 1.041 213 Y CA -3.284 54.758 58.100 -0.096 0.000 1.307 213 Y CB 0.814 39.212 38.460 -0.103 0.000 1.095 213 Y HN 0.274 nan 8.280 nan 0.000 0.534 214 P HA -0.172 nan 4.420 nan 0.000 0.216 214 P C 1.776 178.989 177.300 -0.144 0.000 1.150 214 P CA 1.134 64.225 63.100 -0.014 0.000 0.837 214 P CB 0.838 32.552 31.700 0.024 0.000 0.786 215 L N -1.933 119.119 121.223 -0.285 0.000 2.083 215 L HA -0.135 4.212 4.340 0.012 0.000 0.209 215 L C 2.606 179.226 176.870 -0.417 0.000 1.083 215 L CA 1.233 55.870 54.840 -0.338 0.000 0.752 215 L CB -0.581 41.314 42.059 -0.273 0.000 0.899 215 L HN -0.138 nan 8.230 nan 0.000 0.433 216 F N 1.088 120.545 119.950 -0.823 0.000 2.146 216 F HA -0.268 4.266 4.527 0.012 0.000 0.298 216 F C 2.397 178.049 175.800 -0.247 0.000 1.096 216 F CA 1.892 59.601 58.000 -0.486 0.000 1.275 216 F CB -0.025 38.720 39.000 -0.424 0.000 1.008 216 F HN -0.011 nan 8.300 nan 0.000 0.480 217 K N -0.076 120.213 120.400 -0.185 0.000 2.148 217 K HA -0.204 4.123 4.320 0.012 0.000 0.204 217 K C 2.090 178.563 176.600 -0.211 0.000 1.050 217 K CA 1.521 57.693 56.287 -0.192 0.000 0.942 217 K CB -0.782 31.685 32.500 -0.055 0.000 0.724 217 K HN 0.391 nan 8.250 nan 0.000 0.446 218 Q N 1.272 120.960 119.800 -0.187 0.000 2.050 218 Q HA -0.111 4.236 4.340 0.012 0.000 0.202 218 Q C 1.108 177.002 176.000 -0.176 0.000 0.980 218 Q CA 1.635 57.348 55.803 -0.150 0.000 0.840 218 Q CB 0.217 28.883 28.738 -0.120 0.000 0.898 218 Q HN 0.397 nan 8.270 nan 0.000 0.424 219 K N -1.942 118.316 120.400 -0.237 0.000 2.477 219 K HA 0.190 4.517 4.320 0.012 0.000 0.208 219 K C 0.440 176.860 176.600 -0.300 0.000 1.117 219 K CA 0.309 56.468 56.287 -0.212 0.000 1.039 219 K CB 1.435 33.847 32.500 -0.146 0.000 0.937 219 K HN 0.055 nan 8.250 nan 0.000 0.570 220 G N 1.291 109.770 108.800 -0.535 0.000 4.294 220 G HA2 0.372 4.339 3.960 0.012 0.000 0.301 220 G HA3 0.372 4.339 3.960 0.012 0.000 0.301 220 G C -0.052 174.465 174.900 -0.638 0.000 1.321 220 G CA -0.293 44.332 45.100 -0.792 0.000 1.190 220 G HN 0.169 nan 8.290 nan 0.000 0.600 221 A N -0.246 122.367 122.820 -0.346 0.000 2.450 221 A HA 0.564 4.891 4.320 0.012 0.000 0.255 221 A C 1.631 179.127 177.584 -0.146 0.000 1.096 221 A CA 0.702 52.611 52.037 -0.213 0.000 0.778 221 A CB 0.126 19.040 19.000 -0.144 0.000 1.031 221 A HN 1.770 nan 8.150 nan 0.000 0.494 222 G N 1.185 109.931 108.800 -0.090 0.000 2.148 222 G HA2 -0.229 3.738 3.960 0.012 0.000 0.254 222 G HA3 -0.229 3.738 3.960 0.012 0.000 0.254 222 G C 0.118 175.008 174.900 -0.016 0.000 0.981 222 G CA 0.994 46.071 45.100 -0.039 0.000 0.670 222 G HN 0.833 nan 8.290 nan 0.000 0.528 223 K N 0.631 121.019 120.400 -0.020 0.000 2.156 223 K HA 0.605 4.932 4.320 0.012 0.000 0.254 223 K C -0.371 176.374 176.600 0.242 0.000 0.950 223 K CA -0.746 55.590 56.287 0.081 0.000 0.849 223 K CB 1.121 33.676 32.500 0.091 0.000 1.100 223 K HN 0.105 nan 8.250 nan 0.000 0.434 224 D N 0.850 121.360 120.400 0.183 0.000 2.329 224 D HA 0.313 4.960 4.640 0.012 0.000 0.246 224 D C -0.997 175.392 176.300 0.148 0.000 1.111 224 D CA -0.276 53.843 54.000 0.198 0.000 0.941 224 D CB 0.751 41.614 40.800 0.106 0.000 1.169 224 D HN 0.129 nan 8.370 nan 0.000 0.441 225 L N 2.495 123.834 121.223 0.193 0.000 2.471 225 L HA 0.410 4.757 4.340 0.012 0.000 0.263 225 L C -2.076 174.991 176.870 0.328 0.000 0.985 225 L CA -0.503 54.308 54.840 -0.047 0.000 0.868 225 L CB 0.620 42.437 42.059 -0.403 0.000 1.203 225 L HN 0.258 nan 8.230 nan 0.000 0.429 226 W N 5.695 126.950 121.300 -0.076 0.000 2.573 226 W HA 0.532 5.198 4.660 0.010 0.000 0.326 226 W C -0.061 176.445 176.519 -0.022 0.000 1.049 226 W CA -1.212 56.109 57.345 -0.041 0.000 1.220 226 W CB 1.693 31.019 29.460 -0.224 0.000 1.373 226 W HN 0.243 nan 8.180 nan 0.000 0.507 227 M N 3.483 123.036 119.600 -0.079 0.000 2.151 227 M HA 0.142 4.629 4.480 0.012 0.000 0.349 227 M C 0.534 176.616 176.300 -0.364 0.000 1.284 227 M CA 0.330 55.272 55.300 -0.597 0.000 1.173 227 M CB 0.535 32.357 32.600 -1.297 0.000 1.469 227 M HN 0.506 nan 8.290 nan 0.000 0.439 228 T N 2.781 117.249 114.554 -0.142 0.000 3.035 228 T HA 0.114 4.471 4.350 0.012 0.000 0.259 228 T C 0.304 174.979 174.700 -0.042 0.000 1.078 228 T CA 0.629 62.770 62.100 0.070 0.000 1.132 228 T CB 0.317 69.329 68.868 0.240 0.000 0.900 228 T HN 0.684 nan 8.240 nan 0.000 0.480 229 E N 0.289 120.266 120.200 -0.373 0.000 2.343 229 E HA 0.534 4.891 4.350 0.012 0.000 0.286 229 E C -2.097 174.014 176.600 -0.815 0.000 0.915 229 E CA -0.368 55.665 56.400 -0.612 0.000 0.784 229 E CB 2.189 31.290 29.700 -0.998 0.000 1.251 229 E HN -0.032 nan 8.360 nan 0.000 0.407 230 V N 4.219 123.695 119.914 -0.729 0.000 3.236 230 V HA 0.502 4.629 4.120 0.012 0.000 0.287 230 V C -1.979 173.565 176.094 -0.916 0.000 1.491 230 V CA -0.651 61.032 62.300 -1.029 0.000 1.037 230 V CB 2.006 33.281 31.823 -0.915 0.000 1.160 230 V HN 0.648 nan 8.190 nan 0.000 0.453 231 Y N 3.089 122.910 120.300 -0.799 0.000 2.524 231 Y HA 0.916 5.473 4.550 0.011 0.000 0.344 231 Y C -1.195 174.466 175.900 -0.399 0.000 1.012 231 Y CA -1.463 56.024 58.100 -1.021 0.000 1.068 231 Y CB 1.648 39.853 38.460 -0.424 0.000 1.249 231 Y HN 0.681 nan 8.280 nan 0.000 0.468 232 Y N 2.594 122.810 120.300 -0.140 0.000 2.521 232 Y HA 0.304 4.861 4.550 0.011 0.000 0.326 232 Y C -2.417 173.653 175.900 0.284 0.000 1.176 232 Y CA -2.033 56.046 58.100 -0.035 0.000 1.079 232 Y CB 2.802 40.987 38.460 -0.460 0.000 1.341 232 Y HN 0.472 nan 8.280 nan 0.000 0.456 233 P HA 0.055 nan 4.420 nan 0.000 0.236 233 P C -1.044 176.077 177.300 -0.297 0.000 1.177 233 P CA 1.113 63.774 63.100 -0.732 0.000 0.773 233 P CB 0.497 31.915 31.700 -0.470 0.000 0.878 234 N N -1.691 117.024 118.700 0.026 0.000 3.179 234 N HA 0.139 4.886 4.740 0.012 0.000 0.250 234 N C -0.406 175.129 175.510 0.041 0.000 1.507 234 N CA -0.623 52.486 53.050 0.100 0.000 0.883 234 N CB -0.206 38.281 38.487 -0.001 0.000 1.435 234 N HN -0.249 nan 8.380 nan 0.000 0.532 235 S N -2.259 113.257 115.700 -0.308 0.000 2.588 235 S HA 0.257 4.734 4.470 0.012 0.000 0.245 235 S C -0.835 173.455 174.600 -0.516 0.000 1.021 235 S CA -0.657 56.905 58.200 -1.063 0.000 1.006 235 S CB -0.806 61.272 63.200 -1.870 0.000 0.830 235 S HN 0.491 nan 8.310 nan 0.000 0.468 236 D N 4.020 124.331 120.400 -0.149 0.000 2.493 236 D HA 0.104 4.751 4.640 0.012 0.000 0.240 236 D C 0.750 177.093 176.300 0.072 0.000 1.142 236 D CA 0.749 54.734 54.000 -0.025 0.000 0.872 236 D CB 0.767 41.579 40.800 0.019 0.000 1.173 236 D HN 0.496 nan 8.370 nan 0.000 0.467 237 T N 0.310 114.910 114.554 0.076 0.000 2.871 237 T HA -0.034 4.323 4.350 0.012 0.000 0.296 237 T C 0.813 175.586 174.700 0.121 0.000 0.998 237 T CA -0.337 61.839 62.100 0.126 0.000 1.162 237 T CB 0.110 69.029 68.868 0.086 0.000 0.947 237 T HN 0.596 nan 8.240 nan 0.000 0.536 238 N N 1.530 120.316 118.700 0.143 0.000 2.735 238 N HA -0.247 4.500 4.740 0.012 0.000 0.248 238 N C 0.596 176.181 175.510 0.124 0.000 1.083 238 N CA 0.605 53.724 53.050 0.116 0.000 0.703 238 N CB -1.057 37.479 38.487 0.081 0.000 1.005 238 N HN 0.964 nan 8.380 nan 0.000 0.550 239 S N -1.944 113.852 115.700 0.161 0.000 2.597 239 S HA 0.378 4.855 4.470 0.012 0.000 0.224 239 S C 1.792 176.501 174.600 0.182 0.000 0.955 239 S CA 0.211 58.506 58.200 0.158 0.000 0.933 239 S CB 0.738 64.031 63.200 0.155 0.000 0.788 239 S HN 0.478 nan 8.310 nan 0.000 0.488 240 A N 2.328 125.252 122.820 0.174 0.000 1.940 240 A HA -0.088 4.239 4.320 0.012 0.000 0.219 240 A C 1.737 179.424 177.584 0.172 0.000 1.176 240 A CA 1.664 53.797 52.037 0.160 0.000 0.631 240 A CB -0.424 18.640 19.000 0.107 0.000 0.814 240 A HN 0.508 nan 8.150 nan 0.000 0.446 241 D N -1.011 119.488 120.400 0.165 0.000 2.369 241 D HA 0.099 4.746 4.640 0.012 0.000 0.211 241 D C 0.153 176.596 176.300 0.238 0.000 1.077 241 D CA -0.068 54.047 54.000 0.191 0.000 0.842 241 D CB 0.025 40.906 40.800 0.134 0.000 0.947 241 D HN 0.326 nan 8.370 nan 0.000 0.509 242 R N 0.702 121.329 120.500 0.211 0.000 2.484 242 R HA 0.074 4.421 4.340 0.012 0.000 0.293 242 R C -0.187 176.277 176.300 0.274 0.000 1.023 242 R CA 0.286 56.507 56.100 0.203 0.000 1.037 242 R CB 0.993 31.372 30.300 0.132 0.000 0.951 242 R HN 0.139 nan 8.270 nan 0.000 0.418 243 W N 5.474 126.811 121.300 0.061 0.000 2.739 243 W HA 0.277 4.944 4.660 0.011 0.000 0.331 243 W C -1.841 174.710 176.519 0.053 0.000 1.049 243 W CA -2.018 55.362 57.345 0.059 0.000 1.234 243 W CB 1.930 31.420 29.460 0.050 0.000 1.404 243 W HN 0.484 nan 8.180 nan 0.000 0.477 244 P HA 0.033 nan 4.420 nan 0.000 0.256 244 P C 0.767 177.700 177.300 -0.611 0.000 1.384 244 P CA 0.470 63.046 63.100 -0.873 0.000 0.879 244 P CB 0.126 31.541 31.700 -0.475 0.000 1.403 245 E N 1.068 121.106 120.200 -0.270 0.000 2.118 245 E HA -0.177 4.180 4.350 0.012 0.000 0.195 245 E C 1.699 178.221 176.600 -0.130 0.000 0.992 245 E CA 1.207 57.528 56.400 -0.133 0.000 0.804 245 E CB -0.094 29.598 29.700 -0.015 0.000 0.741 245 E HN 0.288 nan 8.360 nan 0.000 0.458 246 A N 0.804 123.518 122.820 -0.177 0.000 2.067 246 A HA -0.111 4.216 4.320 0.012 0.000 0.219 246 A C 2.145 179.649 177.584 -0.133 0.000 1.158 246 A CA 0.621 52.627 52.037 -0.050 0.000 0.661 246 A CB -0.462 18.645 19.000 0.178 0.000 0.801 246 A HN 0.258 nan 8.150 nan 0.000 0.452 247 L N -0.366 120.600 121.223 -0.428 0.000 2.127 247 L HA -0.213 4.134 4.340 0.012 0.000 0.211 247 L C 1.747 178.613 176.870 -0.006 0.000 1.089 247 L CA 1.218 55.908 54.840 -0.251 0.000 0.757 247 L CB -0.622 41.223 42.059 -0.356 0.000 0.899 247 L HN 0.314 nan 8.230 nan 0.000 0.434 248 D N -0.398 120.022 120.400 0.034 0.000 2.228 248 D HA -0.162 4.485 4.640 0.012 0.000 0.203 248 D C 2.250 178.774 176.300 0.374 0.000 0.988 248 D CA 1.035 55.157 54.000 0.203 0.000 0.864 248 D CB -0.101 40.793 40.800 0.157 0.000 0.928 248 D HN 0.162 nan 8.370 nan 0.000 0.469 249 V N 1.286 121.396 119.914 0.327 0.000 2.270 249 V HA -0.247 3.880 4.120 0.012 0.000 0.245 249 V C 2.680 178.963 176.094 0.314 0.000 1.043 249 V CA 2.049 64.591 62.300 0.404 0.000 1.014 249 V CB -0.702 31.324 31.823 0.339 0.000 0.645 249 V HN 0.293 nan 8.190 nan 0.000 0.447 250 S N -0.529 115.334 115.700 0.272 0.000 2.382 250 S HA -0.312 4.165 4.470 0.012 0.000 0.228 250 S C 1.993 176.790 174.600 0.329 0.000 1.027 250 S CA 1.756 60.178 58.200 0.369 0.000 0.991 250 S CB -0.521 62.855 63.200 0.294 0.000 0.823 250 S HN 0.652 nan 8.310 nan 0.000 0.469 251 Q N 0.500 120.426 119.800 0.209 0.000 2.084 251 Q HA -0.228 4.119 4.340 0.012 0.000 0.202 251 Q C 2.261 178.323 176.000 0.103 0.000 0.978 251 Q CA 1.503 57.364 55.803 0.097 0.000 0.844 251 Q CB -0.383 28.329 28.738 -0.044 0.000 0.898 251 Q HN 0.821 nan 8.270 nan 0.000 0.426 252 H N 0.112 119.185 119.070 0.005 0.000 2.319 252 H HA -0.123 4.440 4.556 0.011 0.000 0.299 252 H C 2.102 177.393 175.328 -0.060 0.000 1.092 252 H CA 1.730 57.711 56.048 -0.113 0.000 1.302 252 H CB 0.018 29.638 29.762 -0.238 0.000 1.373 252 H HN 0.288 nan 8.280 nan 0.000 0.497 253 I N -0.095 120.364 120.570 -0.185 0.000 2.226 253 I HA -0.288 3.889 4.170 0.012 0.000 0.245 253 I C 2.658 178.563 176.117 -0.353 0.000 1.100 253 I CA 1.478 62.388 61.300 -0.650 0.000 1.374 253 I CB -0.465 36.843 38.000 -1.152 0.000 1.057 253 I HN 0.323 nan 8.210 nan 0.000 0.413 254 H N 1.480 120.470 119.070 -0.132 0.000 2.319 254 H HA -0.190 4.373 4.556 0.012 0.000 0.297 254 H C 2.032 177.396 175.328 0.060 0.000 1.097 254 H CA 2.231 58.349 56.048 0.117 0.000 1.285 254 H CB -0.123 29.774 29.762 0.225 0.000 1.368 254 H HN 0.282 nan 8.280 nan 0.000 0.495 255 N N -0.187 118.497 118.700 -0.026 0.000 2.142 255 N HA -0.139 4.608 4.740 0.012 0.000 0.186 255 N C 2.048 177.673 175.510 0.192 0.000 1.023 255 N CA 0.917 53.923 53.050 -0.072 0.000 0.852 255 N CB -0.221 38.121 38.487 -0.243 0.000 0.998 255 N HN 0.504 nan 8.380 nan 0.000 0.424 256 A N 1.030 123.978 122.820 0.215 0.000 1.933 256 A HA -0.112 4.215 4.320 0.012 0.000 0.218 256 A C 2.160 179.970 177.584 0.378 0.000 1.175 256 A CA 1.276 53.490 52.037 0.296 0.000 0.628 256 A CB -0.348 18.641 19.000 -0.018 0.000 0.814 256 A HN 0.174 nan 8.150 nan 0.000 0.444 257 M N -1.458 118.246 119.600 0.173 0.000 2.334 257 M HA 0.037 4.524 4.480 0.012 0.000 0.266 257 M C 1.763 178.136 176.300 0.121 0.000 1.082 257 M CA 0.993 56.407 55.300 0.189 0.000 1.141 257 M CB 0.187 32.929 32.600 0.238 0.000 1.380 257 M HN 0.171 nan 8.290 nan 0.000 0.440 258 V N -1.205 118.714 119.914 0.009 0.000 2.490 258 V HA -0.052 4.075 4.120 0.012 0.000 0.238 258 V C 1.861 177.967 176.094 0.020 0.000 1.056 258 V CA 1.301 63.569 62.300 -0.053 0.000 1.075 258 V CB -0.199 31.469 31.823 -0.259 0.000 0.746 258 V HN 0.275 nan 8.190 nan 0.000 0.479 259 E N 0.543 120.776 120.200 0.055 0.000 2.158 259 E HA -0.012 4.345 4.350 0.012 0.000 0.191 259 E C 2.034 178.765 176.600 0.220 0.000 0.982 259 E CA 1.091 57.561 56.400 0.116 0.000 0.823 259 E CB -0.269 29.466 29.700 0.058 0.000 0.766 259 E HN 0.536 nan 8.360 nan 0.000 0.468 260 G N -0.524 108.475 108.800 0.332 0.000 2.887 260 G HA2 -0.073 3.894 3.960 0.012 0.000 0.211 260 G HA3 -0.073 3.894 3.960 0.012 0.000 0.211 260 G C -0.255 174.552 174.900 -0.154 0.000 1.152 260 G CA 0.174 45.414 45.100 0.233 0.000 0.769 260 G HN 0.097 nan 8.290 nan 0.000 0.541 261 D N -0.810 119.595 120.400 0.009 0.000 2.792 261 D HA -0.160 4.487 4.640 0.012 0.000 0.231 261 D C -0.170 176.073 176.300 -0.095 0.000 1.160 261 D CA 0.589 54.575 54.000 -0.023 0.000 0.697 261 D CB -1.628 39.162 40.800 -0.017 0.000 1.070 261 D HN 0.340 nan 8.370 nan 0.000 0.426 262 F N 0.222 120.183 119.950 0.018 0.000 2.484 262 F HA 0.139 4.673 4.527 0.012 0.000 0.360 262 F C 2.057 177.816 175.800 -0.068 0.000 1.101 262 F CA 0.165 58.138 58.000 -0.044 0.000 1.251 262 F CB 0.641 39.582 39.000 -0.099 0.000 1.132 262 F HN -0.107 nan 8.300 nan 0.000 0.570 263 Q N 2.035 121.884 119.800 0.082 0.000 2.392 263 Q HA 0.373 4.720 4.340 0.012 0.000 0.203 263 Q C -0.162 175.598 176.000 -0.400 0.000 0.917 263 Q CA 0.105 55.871 55.803 -0.063 0.000 0.939 263 Q CB 0.531 29.304 28.738 0.059 0.000 1.063 263 Q HN 0.625 nan 8.270 nan 0.000 0.516 264 A N 0.340 122.874 122.820 -0.477 0.000 2.517 264 A HA 0.549 4.876 4.320 0.012 0.000 0.297 264 A C -2.211 175.066 177.584 -0.512 0.000 1.050 264 A CA -0.496 51.054 52.037 -0.812 0.000 0.694 264 A CB 0.952 19.009 19.000 -1.572 0.000 1.277 264 A HN 0.223 nan 8.150 nan 0.000 0.400 265 Y N 2.214 122.107 120.300 -0.677 0.000 2.349 265 Y HA 0.552 5.109 4.550 0.011 0.000 0.324 265 Y C -1.256 174.510 175.900 -0.223 0.000 1.005 265 Y CA -0.502 57.353 58.100 -0.408 0.000 1.240 265 Y CB 1.740 40.024 38.460 -0.294 0.000 1.117 265 Y HN 0.509 nan 8.280 nan 0.000 0.463 266 V N 6.755 126.455 119.914 -0.357 0.000 2.326 266 V HA 0.124 4.251 4.120 0.012 0.000 0.281 266 V C -0.180 175.865 176.094 -0.081 0.000 1.015 266 V CA -0.981 61.257 62.300 -0.103 0.000 0.823 266 V CB 0.746 32.612 31.823 0.071 0.000 1.009 266 V HN 0.786 nan 8.190 nan 0.000 0.436 267 W N 4.645 125.901 121.300 -0.075 0.000 2.079 267 W HA 0.130 4.796 4.660 0.011 0.000 0.354 267 W C 0.726 177.381 176.519 0.228 0.000 1.302 267 W CA -0.264 57.132 57.345 0.085 0.000 1.281 267 W CB 0.758 30.336 29.460 0.198 0.000 1.165 267 W HN 0.684 nan 8.180 nan 0.000 0.603 268 W N 2.402 123.572 121.300 -0.217 0.000 1.593 268 W HA -0.050 4.618 4.660 0.013 0.000 0.480 268 W C -0.155 176.570 176.519 0.343 0.000 2.061 268 W CA -0.366 56.961 57.345 -0.030 0.000 2.265 268 W CB -0.475 28.915 29.460 -0.116 0.000 1.934 268 W HN 0.111 nan 8.180 nan 0.000 0.854 269 Y N 2.085 122.261 120.300 -0.207 0.000 2.887 269 Y HA -0.173 4.384 4.550 0.012 0.000 0.350 269 Y C 1.297 177.261 175.900 0.107 0.000 1.294 269 Y CA 0.596 58.557 58.100 -0.232 0.000 1.622 269 Y CB -0.638 37.596 38.460 -0.376 0.000 1.201 269 Y HN 0.142 nan 8.280 nan 0.000 0.546 270 I N 1.569 122.283 120.570 0.240 0.000 2.179 270 I HA -0.220 3.957 4.170 0.012 0.000 0.242 270 I C 1.543 177.666 176.117 0.010 0.000 1.088 270 I CA 1.314 62.712 61.300 0.164 0.000 1.357 270 I CB -0.068 38.004 38.000 0.119 0.000 1.051 270 I HN 0.429 nan 8.210 nan 0.000 0.409 271 R N 1.363 121.841 120.500 -0.037 0.000 2.295 271 R HA 0.548 4.895 4.340 0.012 0.000 0.324 271 R C -0.954 175.275 176.300 -0.118 0.000 0.968 271 R CA -0.341 55.701 56.100 -0.098 0.000 0.837 271 R CB 1.032 31.261 30.300 -0.118 0.000 1.133 271 R HN 0.087 nan 8.270 nan 0.000 0.450 272 R N 0.253 120.673 120.500 -0.134 0.000 3.033 272 R HA -0.018 4.329 4.340 0.012 0.000 0.284 272 R C 0.327 176.533 176.300 -0.156 0.000 0.997 272 R CA 0.128 56.116 56.100 -0.187 0.000 0.851 272 R CB 0.652 30.743 30.300 -0.348 0.000 1.297 272 R HN 0.627 nan 8.270 nan 0.000 0.518 273 S N 0.062 115.716 115.700 -0.077 0.000 2.481 273 S HA -0.105 4.372 4.470 0.012 0.000 0.231 273 S C 1.048 175.730 174.600 0.138 0.000 0.996 273 S CA 1.337 59.566 58.200 0.048 0.000 0.942 273 S CB -0.274 62.992 63.200 0.110 0.000 0.768 273 S HN 0.644 nan 8.310 nan 0.000 0.520 274 Y N -0.491 119.898 120.300 0.148 0.000 2.660 274 Y HA 0.773 5.330 4.550 0.012 0.000 0.254 274 Y C 0.599 176.697 175.900 0.329 0.000 1.176 274 Y CA -1.151 57.071 58.100 0.204 0.000 1.195 274 Y CB -0.306 38.255 38.460 0.168 0.000 1.190 274 Y HN 0.208 nan 8.280 nan 0.000 0.535 275 G N 0.727 109.543 108.800 0.027 0.000 2.735 275 G HA2 0.431 4.398 3.960 0.012 0.000 0.301 275 G HA3 0.431 4.398 3.960 0.012 0.000 0.301 275 G C -2.024 172.768 174.900 -0.180 0.000 1.279 275 G CA -2.139 42.961 45.100 -0.001 0.000 1.019 275 G HN -0.151 nan 8.290 nan 0.000 0.497 276 P HA -0.084 nan 4.420 nan 0.000 0.218 276 P C 0.656 177.807 177.300 -0.248 0.000 1.148 276 P CA 1.155 64.069 63.100 -0.309 0.000 0.822 276 P CB 0.299 31.856 31.700 -0.238 0.000 0.784 277 M N -0.448 119.026 119.600 -0.210 0.000 2.227 277 M HA 0.281 4.768 4.480 0.012 0.000 0.335 277 M C -0.081 176.142 176.300 -0.129 0.000 1.053 277 M CA -0.764 54.418 55.300 -0.197 0.000 0.973 277 M CB 1.831 34.295 32.600 -0.225 0.000 1.623 277 M HN -0.320 nan 8.290 nan 0.000 0.434 278 K N 1.983 122.323 120.400 -0.099 0.000 2.187 278 K HA 0.067 4.394 4.320 0.012 0.000 0.247 278 K C 0.578 177.137 176.600 -0.069 0.000 1.019 278 K CA -0.355 55.896 56.287 -0.060 0.000 0.893 278 K CB 0.552 33.033 32.500 -0.031 0.000 1.025 278 K HN 0.649 nan 8.250 nan 0.000 0.500 279 E N 1.315 121.486 120.200 -0.050 0.000 2.418 279 E HA -0.138 4.219 4.350 0.012 0.000 0.197 279 E C 0.585 177.156 176.600 -0.049 0.000 1.026 279 E CA 0.891 57.259 56.400 -0.053 0.000 0.862 279 E CB -0.013 29.664 29.700 -0.038 0.000 0.799 279 E HN 0.528 nan 8.360 nan 0.000 0.518 280 D N -1.034 119.340 120.400 -0.044 0.000 2.358 280 D HA 0.085 4.732 4.640 0.012 0.000 0.224 280 D C 1.270 177.537 176.300 -0.056 0.000 1.123 280 D CA 0.450 54.425 54.000 -0.042 0.000 0.833 280 D CB 0.192 40.976 40.800 -0.027 0.000 0.946 280 D HN 0.123 nan 8.370 nan 0.000 0.505 281 G N 0.492 109.246 108.800 -0.076 0.000 2.253 281 G HA2 -0.303 3.664 3.960 0.012 0.000 0.251 281 G HA3 -0.303 3.664 3.960 0.012 0.000 0.251 281 G C 0.591 175.421 174.900 -0.117 0.000 0.998 281 G CA 0.585 45.625 45.100 -0.100 0.000 0.621 281 G HN 0.816 nan 8.290 nan 0.000 0.524 282 T N -0.195 114.305 114.554 -0.089 0.000 2.904 282 T HA 0.666 5.023 4.350 0.012 0.000 0.290 282 T C 0.752 175.381 174.700 -0.119 0.000 1.018 282 T CA -0.498 61.549 62.100 -0.087 0.000 1.075 282 T CB 1.519 70.367 68.868 -0.034 0.000 0.986 282 T HN 0.579 nan 8.240 nan 0.000 0.523 283 I N 3.087 123.557 120.570 -0.167 0.000 2.588 283 I HA 0.194 4.371 4.170 0.012 0.000 0.283 283 I C 1.341 177.395 176.117 -0.104 0.000 1.119 283 I CA -0.373 60.757 61.300 -0.284 0.000 1.419 283 I CB 0.726 38.322 38.000 -0.673 0.000 1.394 283 I HN 0.899 nan 8.210 nan 0.000 0.562 284 S N 5.998 121.644 115.700 -0.090 0.000 2.669 284 S HA 0.309 4.786 4.470 0.012 0.000 0.270 284 S C 0.979 175.696 174.600 0.195 0.000 1.225 284 S CA -0.768 57.467 58.200 0.057 0.000 0.991 284 S CB 1.481 64.698 63.200 0.029 0.000 0.987 284 S HN 0.525 nan 8.310 nan 0.000 0.552 285 K N 0.962 121.528 120.400 0.276 0.000 2.063 285 K HA -0.070 4.257 4.320 0.012 0.000 0.208 285 K C 2.266 179.080 176.600 0.357 0.000 1.048 285 K CA 1.270 57.793 56.287 0.394 0.000 0.928 285 K CB -0.419 32.353 32.500 0.453 0.000 0.713 285 K HN 0.623 nan 8.250 nan 0.000 0.442 286 R N -0.178 120.454 120.500 0.219 0.000 2.105 286 R HA -0.119 4.228 4.340 0.012 0.000 0.239 286 R C 2.464 178.768 176.300 0.006 0.000 1.135 286 R CA 1.415 57.580 56.100 0.109 0.000 0.967 286 R CB -0.557 29.768 30.300 0.041 0.000 0.861 286 R HN 0.319 nan 8.270 nan 0.000 0.442 287 G N -0.290 108.478 108.800 -0.052 0.000 2.408 287 G HA2 -0.250 3.717 3.960 0.012 0.000 0.217 287 G HA3 -0.250 3.717 3.960 0.012 0.000 0.217 287 G C 0.952 175.783 174.900 -0.114 0.000 1.150 287 G CA 0.500 45.502 45.100 -0.162 0.000 0.776 287 G HN 0.270 nan 8.290 nan 0.000 0.542 288 Y N 1.080 121.419 120.300 0.065 0.000 2.293 288 Y HA -0.017 4.540 4.550 0.012 0.000 0.291 288 Y C 2.812 178.870 175.900 0.264 0.000 1.137 288 Y CA 0.970 59.147 58.100 0.128 0.000 1.202 288 Y CB -0.164 38.373 38.460 0.129 0.000 0.990 288 Y HN 0.160 nan 8.280 nan 0.000 0.537 289 N N -0.235 118.695 118.700 0.383 0.000 2.104 289 N HA -0.195 4.552 4.740 0.012 0.000 0.190 289 N C 1.777 177.479 175.510 0.319 0.000 1.024 289 N CA 1.618 54.861 53.050 0.321 0.000 0.853 289 N CB -0.247 38.396 38.487 0.259 0.000 1.008 289 N HN 0.399 nan 8.380 nan 0.000 0.424 290 M N 0.670 120.410 119.600 0.234 0.000 2.086 290 M HA -0.091 4.396 4.480 0.012 0.000 0.261 290 M C 2.421 178.848 176.300 0.211 0.000 1.067 290 M CA 1.157 56.593 55.300 0.225 0.000 1.116 290 M CB -0.348 32.361 32.600 0.183 0.000 1.348 290 M HN 0.109 nan 8.290 nan 0.000 0.407 291 A N -0.522 122.391 122.820 0.156 0.000 1.986 291 A HA -0.234 4.093 4.320 0.012 0.000 0.220 291 A C 1.614 179.245 177.584 0.079 0.000 1.171 291 A CA 1.929 53.999 52.037 0.056 0.000 0.640 291 A CB -1.228 17.753 19.000 -0.033 0.000 0.811 291 A HN 0.514 nan 8.150 nan 0.000 0.451 292 H N -2.234 116.880 119.070 0.074 0.000 2.457 292 H HA -0.092 4.471 4.556 0.012 0.000 0.297 292 H C 1.426 176.606 175.328 -0.247 0.000 1.092 292 H CA 2.279 58.297 56.048 -0.049 0.000 1.309 292 H CB -0.149 29.486 29.762 -0.212 0.000 1.382 292 H HN 0.630 nan 8.280 nan 0.000 0.535 293 F N -0.843 119.048 119.950 -0.098 0.000 2.298 293 F HA -0.058 4.475 4.527 0.011 0.000 0.282 293 F C 2.762 178.168 175.800 -0.657 0.000 1.045 293 F CA 0.758 58.452 58.000 -0.509 0.000 1.280 293 F CB -0.714 37.694 39.000 -0.987 0.000 1.114 293 F HN 0.075 nan 8.300 nan 0.000 0.546 294 S N 0.740 116.169 115.700 -0.452 0.000 2.370 294 S HA -0.238 4.239 4.470 0.012 0.000 0.226 294 S C 1.769 176.265 174.600 -0.173 0.000 1.033 294 S CA 1.429 59.460 58.200 -0.282 0.000 1.011 294 S CB -0.749 62.488 63.200 0.062 0.000 0.852 294 S HN 0.375 nan 8.310 nan 0.000 0.457 295 K N -0.105 120.149 120.400 -0.244 0.000 2.365 295 K HA 0.128 4.455 4.320 0.012 0.000 0.199 295 K C 1.209 177.393 176.600 -0.693 0.000 1.045 295 K CA 1.082 57.074 56.287 -0.491 0.000 0.962 295 K CB -0.182 31.887 32.500 -0.718 0.000 0.759 295 K HN 0.490 nan 8.250 nan 0.000 0.469 296 F N -0.114 119.652 119.950 -0.306 0.000 2.537 296 F HA 0.059 4.594 4.527 0.013 0.000 0.277 296 F C 0.858 176.396 175.800 -0.437 0.000 1.013 296 F CA -0.312 57.504 58.000 -0.307 0.000 1.332 296 F CB 0.316 39.172 39.000 -0.240 0.000 1.108 296 F HN -0.374 nan 8.300 nan 0.000 0.679 297 V N 4.143 123.919 119.914 -0.231 0.000 2.276 297 V HA 0.232 4.359 4.120 0.012 0.000 0.249 297 V C 0.144 176.054 176.094 -0.306 0.000 1.160 297 V CA -0.626 61.457 62.300 -0.361 0.000 1.042 297 V CB -0.877 30.790 31.823 -0.261 0.000 1.224 297 V HN 0.056 nan 8.190 nan 0.000 0.496 298 R N 4.431 124.518 120.500 -0.688 0.000 2.583 298 R HA 0.406 4.753 4.340 0.012 0.000 0.268 298 R C -2.522 173.759 176.300 -0.033 0.000 1.101 298 R CA -2.832 53.091 56.100 -0.296 0.000 1.180 298 R CB -0.372 29.757 30.300 -0.285 0.000 1.128 298 R HN 0.246 nan 8.270 nan 0.000 0.568 299 P HA 0.075 nan 4.420 nan 0.000 0.263 299 P C 0.590 177.990 177.300 0.166 0.000 1.195 299 P CA 0.963 64.102 63.100 0.066 0.000 0.762 299 P CB 0.411 32.124 31.700 0.022 0.000 0.799 300 G N 1.909 110.821 108.800 0.185 0.000 2.284 300 G HA2 -0.241 3.726 3.960 0.012 0.000 0.216 300 G HA3 -0.241 3.726 3.960 0.012 0.000 0.216 300 G C -0.025 175.031 174.900 0.261 0.000 1.009 300 G CA -0.567 44.656 45.100 0.205 0.000 0.625 300 G HN 0.456 nan 8.290 nan 0.000 0.501 301 Y N 0.185 120.549 120.300 0.106 0.000 2.457 301 Y HA 0.392 4.949 4.550 0.012 0.000 0.341 301 Y C 0.840 176.846 175.900 0.177 0.000 1.240 301 Y CA 0.190 58.379 58.100 0.147 0.000 1.437 301 Y CB 1.398 39.960 38.460 0.170 0.000 1.328 301 Y HN 0.169 nan 8.280 nan 0.000 0.588 302 V N 5.217 125.302 119.914 0.284 0.000 2.555 302 V HA 0.395 4.522 4.120 0.012 0.000 0.302 302 V C -0.497 175.789 176.094 0.320 0.000 1.038 302 V CA -1.054 61.395 62.300 0.249 0.000 0.887 302 V CB 1.527 33.430 31.823 0.133 0.000 0.991 302 V HN 0.790 nan 8.190 nan 0.000 0.434 303 R N 6.097 126.786 120.500 0.316 0.000 2.442 303 R HA 0.437 4.784 4.340 0.012 0.000 0.291 303 R C -0.355 175.958 176.300 0.021 0.000 1.069 303 R CA -0.113 56.064 56.100 0.129 0.000 1.022 303 R CB 0.421 30.775 30.300 0.091 0.000 0.976 303 R HN 0.787 nan 8.270 nan 0.000 0.443 304 I N 0.069 120.602 120.570 -0.062 0.000 2.562 304 I HA 0.394 4.571 4.170 0.012 0.000 0.301 304 I C -0.543 175.545 176.117 -0.049 0.000 1.003 304 I CA -1.257 60.030 61.300 -0.022 0.000 1.127 304 I CB 1.793 39.802 38.000 0.016 0.000 1.304 304 I HN 0.468 nan 8.210 nan 0.000 0.446 305 D N 3.882 124.273 120.400 -0.016 0.000 2.458 305 D HA 0.523 5.170 4.640 0.012 0.000 0.243 305 D C -0.493 175.806 176.300 -0.000 0.000 1.146 305 D CA 0.592 54.587 54.000 -0.009 0.000 0.877 305 D CB 0.905 41.706 40.800 0.002 0.000 1.176 305 D HN 0.932 nan 8.370 nan 0.000 0.461 306 A N 2.577 125.403 122.820 0.009 0.000 2.574 306 A HA 0.499 4.826 4.320 0.012 0.000 0.297 306 A C -0.253 177.359 177.584 0.047 0.000 1.062 306 A CA -0.887 51.169 52.037 0.032 0.000 0.686 306 A CB 1.109 20.141 19.000 0.054 0.000 1.285 306 A HN 0.450 nan 8.150 nan 0.000 0.403 307 T N 2.515 117.088 114.554 0.032 0.000 2.849 307 T HA 0.039 4.396 4.350 0.012 0.000 0.289 307 T C 1.218 175.966 174.700 0.081 0.000 1.010 307 T CA 0.810 62.926 62.100 0.027 0.000 1.161 307 T CB 0.281 69.134 68.868 -0.026 0.000 0.989 307 T HN 0.663 nan 8.240 nan 0.000 0.523 308 K N 2.742 123.206 120.400 0.108 0.000 2.005 308 K HA 0.031 4.358 4.320 0.012 0.000 0.206 308 K C 1.266 177.991 176.600 0.208 0.000 1.044 308 K CA 0.751 57.170 56.287 0.220 0.000 0.942 308 K CB 0.127 32.752 32.500 0.209 0.000 0.727 308 K HN 0.527 nan 8.250 nan 0.000 0.439 309 N N 0.976 119.739 118.700 0.104 0.000 2.844 309 N HA 0.143 4.890 4.740 0.012 0.000 0.268 309 N C -2.138 173.328 175.510 -0.073 0.000 1.574 309 N CA -1.217 51.832 53.050 -0.001 0.000 0.838 309 N CB 0.954 39.481 38.487 0.066 0.000 1.177 309 N HN -0.035 nan 8.380 nan 0.000 0.495 310 P HA -0.026 nan 4.420 nan 0.000 0.216 310 P C -0.314 176.911 177.300 -0.125 0.000 1.153 310 P CA 1.135 64.163 63.100 -0.120 0.000 0.848 310 P CB 0.407 32.007 31.700 -0.166 0.000 0.787 311 N N -1.453 117.153 118.700 -0.157 0.000 2.761 311 N HA 0.418 5.165 4.740 0.012 0.000 0.283 311 N C -0.829 174.576 175.510 -0.175 0.000 1.377 311 N CA -0.755 52.212 53.050 -0.139 0.000 0.791 311 N CB 0.893 39.306 38.487 -0.122 0.000 1.540 311 N HN -0.102 nan 8.380 nan 0.000 0.539 312 A N 0.763 123.506 122.820 -0.127 0.000 2.515 312 A HA 0.175 4.502 4.320 0.012 0.000 0.263 312 A C 0.171 177.653 177.584 -0.169 0.000 1.096 312 A CA 0.170 52.136 52.037 -0.118 0.000 0.769 312 A CB -0.933 18.031 19.000 -0.060 0.000 1.040 312 A HN 0.727 nan 8.150 nan 0.000 0.505 313 N N -0.340 118.216 118.700 -0.240 0.000 2.741 313 N HA -0.142 4.605 4.740 0.012 0.000 0.250 313 N C -0.681 174.531 175.510 -0.497 0.000 1.115 313 N CA 1.347 54.234 53.050 -0.273 0.000 0.724 313 N CB -1.631 36.837 38.487 -0.032 0.000 1.090 313 N HN 0.483 nan 8.380 nan 0.000 0.558 314 V N 0.999 120.467 119.914 -0.743 0.000 2.409 314 V HA 0.499 4.626 4.120 0.012 0.000 0.291 314 V C -0.555 175.090 176.094 -0.747 0.000 1.020 314 V CA -0.626 61.350 62.300 -0.541 0.000 0.848 314 V CB 1.096 32.759 31.823 -0.266 0.000 0.990 314 V HN 0.111 nan 8.190 nan 0.000 0.430 315 Y N 3.288 123.513 120.300 -0.124 0.000 2.338 315 Y HA 0.725 5.283 4.550 0.012 0.000 0.333 315 Y C -0.226 175.518 175.900 -0.261 0.000 0.968 315 Y CA -0.988 56.913 58.100 -0.332 0.000 1.123 315 Y CB 2.194 40.245 38.460 -0.682 0.000 1.165 315 Y HN 0.343 nan 8.280 nan 0.000 0.452 316 V N 3.050 123.043 119.914 0.130 0.000 2.588 316 V HA 0.746 4.873 4.120 0.012 0.000 0.304 316 V C -0.651 175.729 176.094 0.476 0.000 1.042 316 V CA -0.761 61.717 62.300 0.297 0.000 0.877 316 V CB 2.005 33.981 31.823 0.256 0.000 0.996 316 V HN 0.819 nan 8.190 nan 0.000 0.425 317 S N 3.140 119.103 115.700 0.438 0.000 2.569 317 S HA 0.973 5.450 4.470 0.012 0.000 0.280 317 S C -0.647 174.024 174.600 0.119 0.000 1.111 317 S CA -0.371 57.991 58.200 0.269 0.000 0.887 317 S CB 2.317 65.722 63.200 0.341 0.000 1.095 317 S HN 1.437 nan 8.310 nan 0.000 0.476 318 A N 1.312 124.033 122.820 -0.165 0.000 2.413 318 A HA 0.884 5.211 4.320 0.012 0.000 0.307 318 A C -1.789 175.528 177.584 -0.446 0.000 1.087 318 A CA -0.804 51.160 52.037 -0.121 0.000 0.750 318 A CB 0.891 19.899 19.000 0.013 0.000 1.296 318 A HN 0.861 nan 8.150 nan 0.000 0.423 319 Y N 0.147 120.578 120.300 0.219 0.000 2.534 319 Y HA 0.593 5.151 4.550 0.012 0.000 0.345 319 Y C -0.041 175.990 175.900 0.220 0.000 1.031 319 Y CA -0.767 57.486 58.100 0.255 0.000 1.022 319 Y CB 2.327 41.003 38.460 0.360 0.000 1.292 319 Y HN 0.691 nan 8.280 nan 0.000 0.459 320 K N 1.627 122.197 120.400 0.282 0.000 2.324 320 K HA 0.872 5.199 4.320 0.012 0.000 0.253 320 K C -1.012 175.439 176.600 -0.248 0.000 0.932 320 K CA -0.615 55.708 56.287 0.060 0.000 0.799 320 K CB 1.849 34.370 32.500 0.034 0.000 1.154 320 K HN 0.963 nan 8.250 nan 0.000 0.425 321 G N 2.311 110.742 108.800 -0.616 0.000 2.633 321 G HA2 0.235 4.202 3.960 0.012 0.000 0.299 321 G HA3 0.235 4.202 3.960 0.012 0.000 0.299 321 G C -1.271 173.199 174.900 -0.716 0.000 1.501 321 G CA -0.696 43.685 45.100 -1.198 0.000 0.887 321 G HN 0.683 nan 8.290 nan 0.000 0.561 322 D N 0.377 120.575 120.400 -0.337 0.000 2.689 322 D HA -0.208 4.439 4.640 0.012 0.000 0.237 322 D C 0.931 177.211 176.300 -0.034 0.000 1.148 322 D CA 1.718 55.667 54.000 -0.085 0.000 0.656 322 D CB -0.546 40.283 40.800 0.048 0.000 1.050 322 D HN 1.007 nan 8.370 nan 0.000 0.426 323 N N -0.823 117.848 118.700 -0.049 0.000 2.714 323 N HA -0.243 4.504 4.740 0.012 0.000 0.250 323 N C -0.902 174.617 175.510 0.016 0.000 1.117 323 N CA 1.691 54.736 53.050 -0.009 0.000 0.719 323 N CB -0.154 38.339 38.487 0.010 0.000 1.081 323 N HN 0.533 nan 8.380 nan 0.000 0.557 324 K N -1.000 119.405 120.400 0.009 0.000 2.444 324 K HA 0.714 5.041 4.320 0.012 0.000 0.252 324 K C -1.013 175.641 176.600 0.090 0.000 0.993 324 K CA -0.940 55.393 56.287 0.077 0.000 0.847 324 K CB 2.473 35.067 32.500 0.157 0.000 1.340 324 K HN -0.124 nan 8.250 nan 0.000 0.446 325 V N 1.982 121.981 119.914 0.141 0.000 2.483 325 V HA 0.260 4.387 4.120 0.012 0.000 0.297 325 V C -0.771 175.457 176.094 0.225 0.000 1.027 325 V CA -0.916 61.487 62.300 0.172 0.000 0.855 325 V CB 1.793 33.692 31.823 0.127 0.000 0.995 325 V HN 0.450 nan 8.190 nan 0.000 0.424 326 V N 6.731 126.832 119.914 0.313 0.000 2.394 326 V HA 0.519 4.646 4.120 0.012 0.000 0.282 326 V C -0.164 176.114 176.094 0.307 0.000 1.031 326 V CA -0.300 62.181 62.300 0.302 0.000 0.881 326 V CB 1.541 33.578 31.823 0.356 0.000 0.982 326 V HN 0.690 nan 8.190 nan 0.000 0.451 327 I N 5.294 125.998 120.570 0.224 0.000 2.389 327 I HA 0.437 4.614 4.170 0.012 0.000 0.288 327 I C -0.512 175.728 176.117 0.205 0.000 0.999 327 I CA -0.799 60.634 61.300 0.223 0.000 1.129 327 I CB 1.955 40.021 38.000 0.111 0.000 1.288 327 I HN 0.236 nan 8.210 nan 0.000 0.444 328 V N 5.701 125.740 119.914 0.209 0.000 2.333 328 V HA 0.589 4.716 4.120 0.012 0.000 0.274 328 V C 0.411 176.613 176.094 0.179 0.000 1.028 328 V CA -0.440 61.903 62.300 0.070 0.000 0.851 328 V CB 1.123 32.836 31.823 -0.183 0.000 1.000 328 V HN 0.827 nan 8.190 nan 0.000 0.456 329 A N 7.104 130.037 122.820 0.188 0.000 2.273 329 A HA 0.841 5.168 4.320 0.012 0.000 0.315 329 A C -0.556 177.108 177.584 0.134 0.000 1.256 329 A CA -0.440 51.747 52.037 0.250 0.000 0.851 329 A CB 0.358 19.648 19.000 0.485 0.000 1.172 329 A HN 0.787 nan 8.150 nan 0.000 0.508 330 I N 2.565 123.197 120.570 0.103 0.000 2.354 330 I HA 0.276 4.453 4.170 0.012 0.000 0.292 330 I C -0.141 176.021 176.117 0.074 0.000 0.989 330 I CA -0.620 60.731 61.300 0.084 0.000 1.188 330 I CB 1.702 39.774 38.000 0.121 0.000 1.342 330 I HN 0.582 nan 8.210 nan 0.000 0.457 331 N N 6.126 124.866 118.700 0.068 0.000 2.564 331 N HA 0.232 4.979 4.740 0.012 0.000 0.248 331 N C 0.089 175.630 175.510 0.053 0.000 0.986 331 N CA -0.362 52.711 53.050 0.037 0.000 0.921 331 N CB 1.035 39.545 38.487 0.037 0.000 1.136 331 N HN 0.460 nan 8.380 nan 0.000 0.509 332 K N 0.422 120.852 120.400 0.050 0.000 2.404 332 K HA 0.093 4.420 4.320 0.012 0.000 0.194 332 K C 0.282 176.901 176.600 0.032 0.000 1.023 332 K CA 0.007 56.327 56.287 0.054 0.000 1.094 332 K CB 0.188 32.767 32.500 0.132 0.000 0.841 332 K HN 0.574 nan 8.250 nan 0.000 0.523 333 S N 0.233 115.944 115.700 0.019 0.000 2.654 333 S HA 0.262 4.739 4.470 0.012 0.000 0.283 333 S C 0.522 175.141 174.600 0.031 0.000 1.180 333 S CA -0.851 57.358 58.200 0.014 0.000 1.021 333 S CB 1.130 64.323 63.200 -0.012 0.000 1.018 333 S HN 0.008 nan 8.310 nan 0.000 0.532 334 N N 1.168 119.887 118.700 0.031 0.000 2.485 334 N HA 0.122 4.869 4.740 0.012 0.000 0.199 334 N C -0.593 174.942 175.510 0.042 0.000 1.236 334 N CA 0.310 53.386 53.050 0.043 0.000 0.852 334 N CB -0.162 38.348 38.487 0.039 0.000 1.018 334 N HN 0.651 nan 8.380 nan 0.000 0.457 335 T N -1.021 113.552 114.554 0.032 0.000 2.881 335 T HA 0.450 4.807 4.350 0.012 0.000 0.290 335 T C 0.494 175.204 174.700 0.016 0.000 1.000 335 T CA -0.887 61.230 62.100 0.029 0.000 0.978 335 T CB 2.254 71.130 68.868 0.013 0.000 0.997 335 T HN 0.072 nan 8.240 nan 0.000 0.443 336 G N 1.451 110.272 108.800 0.035 0.000 2.398 336 G HA2 0.497 4.464 3.960 0.012 0.000 0.246 336 G HA3 0.497 4.464 3.960 0.012 0.000 0.246 336 G C -0.516 174.307 174.900 -0.129 0.000 1.289 336 G CA -0.248 44.824 45.100 -0.046 0.000 0.869 336 G HN 0.681 nan 8.290 nan 0.000 0.543 337 V N 2.593 122.354 119.914 -0.255 0.000 2.604 337 V HA 0.293 4.420 4.120 0.012 0.000 0.305 337 V C -0.329 175.676 176.094 -0.148 0.000 1.043 337 V CA -1.287 60.928 62.300 -0.143 0.000 0.888 337 V CB 2.106 33.874 31.823 -0.091 0.000 0.995 337 V HN 0.693 nan 8.190 nan 0.000 0.429 338 N N 2.781 121.489 118.700 0.012 0.000 2.419 338 N HA 0.500 5.247 4.740 0.012 0.000 0.264 338 N C -0.587 175.026 175.510 0.172 0.000 1.031 338 N CA -0.257 52.897 53.050 0.174 0.000 0.951 338 N CB 1.169 39.815 38.487 0.264 0.000 1.101 338 N HN 0.672 nan 8.380 nan 0.000 0.488 339 Q N 1.664 121.495 119.800 0.051 0.000 2.331 339 Q HA 0.414 4.761 4.340 0.012 0.000 0.267 339 Q C -1.348 174.188 176.000 -0.774 0.000 1.006 339 Q CA -0.774 54.800 55.803 -0.382 0.000 0.818 339 Q CB 0.797 29.223 28.738 -0.520 0.000 1.276 339 Q HN 0.477 nan 8.270 nan 0.000 0.450 340 N N 2.743 120.752 118.700 -1.152 0.000 2.438 340 N HA 0.411 5.158 4.740 0.012 0.000 0.282 340 N C -1.717 173.058 175.510 -1.226 0.000 1.037 340 N CA -0.124 52.078 53.050 -1.413 0.000 0.942 340 N CB 0.459 37.931 38.487 -1.693 0.000 1.136 340 N HN 0.421 nan 8.380 nan 0.000 0.481 341 F N 2.508 121.915 119.950 -0.904 0.000 2.403 341 F HA 0.368 4.902 4.527 0.012 0.000 0.355 341 F C -0.145 175.352 175.800 -0.505 0.000 1.119 341 F CA -0.923 56.613 58.000 -0.773 0.000 1.007 341 F CB 1.300 39.566 39.000 -1.223 0.000 1.194 341 F HN 0.035 nan 8.300 nan 0.000 0.443 342 V N 5.327 125.140 119.914 -0.168 0.000 2.383 342 V HA 0.309 4.436 4.120 0.012 0.000 0.275 342 V C -0.233 175.858 176.094 -0.004 0.000 1.036 342 V CA -0.620 61.637 62.300 -0.072 0.000 0.889 342 V CB 1.363 33.117 31.823 -0.114 0.000 0.985 342 V HN 0.418 nan 8.190 nan 0.000 0.459 343 L N 5.688 126.937 121.223 0.044 0.000 2.265 343 L HA 0.497 4.844 4.340 0.012 0.000 0.289 343 L C 0.088 176.984 176.870 0.044 0.000 1.033 343 L CA 0.090 54.965 54.840 0.057 0.000 0.814 343 L CB 1.278 43.392 42.059 0.092 0.000 1.203 343 L HN 0.717 nan 8.230 nan 0.000 0.423 344 Q N 3.360 123.179 119.800 0.031 0.000 2.257 344 Q HA 0.415 4.762 4.340 0.012 0.000 0.255 344 Q C -0.418 175.597 176.000 0.026 0.000 0.920 344 Q CA -0.525 55.292 55.803 0.023 0.000 0.927 344 Q CB 1.522 30.267 28.738 0.012 0.000 1.229 344 Q HN 0.634 nan 8.270 nan 0.000 0.433 351 V N 0.309 120.100 119.914 -0.205 0.000 2.638 351 V HA 0.779 4.906 4.120 0.012 0.000 0.306 351 V C -0.581 175.410 176.094 -0.171 0.000 1.052 351 V CA -0.681 61.470 62.300 -0.247 0.000 0.885 351 V CB 1.648 33.101 31.823 -0.616 0.000 0.999 351 V HN 0.925 nan 8.190 nan 0.000 0.424 352 S N 4.640 120.272 115.700 -0.113 0.000 2.509 352 S HA 0.892 5.369 4.470 0.012 0.000 0.297 352 S C -0.539 173.874 174.600 -0.311 0.000 1.118 352 S CA -1.000 57.058 58.200 -0.238 0.000 1.074 352 S CB 1.828 64.887 63.200 -0.235 0.000 1.038 352 S HN 0.899 nan 8.310 nan 0.000 0.498 353 R N 1.118 121.266 120.500 -0.586 0.000 2.807 353 R HA 0.680 5.027 4.340 0.012 0.000 0.276 353 R C -1.639 174.205 176.300 -0.759 0.000 0.979 353 R CA -0.978 54.770 56.100 -0.587 0.000 0.928 353 R CB 1.372 31.329 30.300 -0.572 0.000 1.191 353 R HN 0.688 nan 8.270 nan 0.000 0.471 354 W N 2.589 123.698 121.300 -0.318 0.000 2.900 354 W HA 0.478 5.146 4.660 0.013 0.000 0.336 354 W C -1.011 175.447 176.519 -0.101 0.000 1.064 354 W CA -0.811 56.422 57.345 -0.186 0.000 1.237 354 W CB 1.898 31.271 29.460 -0.144 0.000 1.391 354 W HN 0.417 nan 8.180 nan 0.000 0.468 355 I N 2.422 123.073 120.570 0.136 0.000 2.474 355 I HA 0.400 4.577 4.170 0.012 0.000 0.294 355 I C 0.045 176.253 176.117 0.151 0.000 1.005 355 I CA -0.478 60.902 61.300 0.132 0.000 1.113 355 I CB 2.296 40.309 38.000 0.021 0.000 1.289 355 I HN 0.042 nan 8.210 nan 0.000 0.436 356 T N 4.253 118.915 114.554 0.180 0.000 2.812 356 T HA 0.572 4.929 4.350 0.012 0.000 0.282 356 T C -0.105 174.569 174.700 -0.043 0.000 0.990 356 T CA -0.616 61.515 62.100 0.053 0.000 0.960 356 T CB 1.472 70.472 68.868 0.221 0.000 0.948 356 T HN 0.809 nan 8.240 nan 0.000 0.438 357 S N 1.196 116.692 115.700 -0.341 0.000 3.331 357 S HA 0.477 4.954 4.470 0.012 0.000 0.316 357 S C 1.553 175.374 174.600 -1.299 0.000 1.104 357 S CA -0.037 57.895 58.200 -0.446 0.000 0.977 357 S CB 0.537 63.646 63.200 -0.151 0.000 1.370 357 S HN 0.564 nan 8.310 nan 0.000 0.731 358 S N 0.627 115.779 115.700 -0.914 0.000 2.489 358 S HA 0.037 4.514 4.470 0.012 0.000 0.228 358 S C 1.576 175.894 174.600 -0.469 0.000 0.995 358 S CA 0.952 58.636 58.200 -0.860 0.000 0.934 358 S CB -0.622 62.409 63.200 -0.282 0.000 0.771 358 S HN 1.012 nan 8.310 nan 0.000 0.522 359 S N 0.722 116.205 115.700 -0.360 0.000 2.575 359 S HA 0.303 4.780 4.470 0.012 0.000 0.230 359 S C 0.622 175.085 174.600 -0.228 0.000 1.062 359 S CA 0.137 58.202 58.200 -0.226 0.000 0.913 359 S CB -0.034 63.082 63.200 -0.141 0.000 0.837 359 S HN 0.642 nan 8.310 nan 0.000 0.487 360 S N 1.593 117.128 115.700 -0.275 0.000 2.542 360 S HA 0.676 5.153 4.470 0.012 0.000 0.293 360 S C -1.557 172.848 174.600 -0.325 0.000 1.089 360 S CA -0.909 57.147 58.200 -0.240 0.000 0.961 360 S CB 1.297 64.403 63.200 -0.155 0.000 1.062 360 S HN 0.211 nan 8.310 nan 0.000 0.483 361 N N 1.989 120.460 118.700 -0.381 0.000 2.518 361 N HA 0.373 5.120 4.740 0.012 0.000 0.254 361 N C -0.251 175.003 175.510 -0.427 0.000 0.979 361 N CA -0.545 52.108 53.050 -0.661 0.000 0.930 361 N CB 0.962 38.650 38.487 -1.331 0.000 1.152 361 N HN 0.854 nan 8.380 nan 0.000 0.505 362 L N 0.181 121.318 121.223 -0.144 0.000 3.742 362 L HA -0.294 4.053 4.340 0.012 0.000 0.431 362 L C 0.440 177.421 176.870 0.185 0.000 1.220 362 L CA 0.717 55.591 54.840 0.057 0.000 0.863 362 L CB -0.864 41.224 42.059 0.048 0.000 1.751 362 L HN 0.614 nan 8.230 nan 0.000 0.922 363 Q N 0.781 120.642 119.800 0.101 0.000 2.261 363 Q HA 0.329 4.676 4.340 0.012 0.000 0.252 363 Q C -2.102 173.931 176.000 0.055 0.000 0.915 363 Q CA -1.716 54.140 55.803 0.088 0.000 0.915 363 Q CB 1.224 29.950 28.738 -0.019 0.000 1.204 363 Q HN -0.004 nan 8.270 nan 0.000 0.421 364 P HA 0.070 nan 4.420 nan 0.000 0.271 364 P C -0.632 176.477 177.300 -0.317 0.000 1.220 364 P CA 0.009 62.849 63.100 -0.433 0.000 0.768 364 P CB 0.858 32.373 31.700 -0.308 0.000 0.848 365 G N 1.667 110.230 108.800 -0.395 0.000 2.502 365 G HA2 0.361 4.328 3.960 0.012 0.000 0.305 365 G HA3 0.361 4.328 3.960 0.012 0.000 0.305 365 G C -0.455 174.309 174.900 -0.226 0.000 1.190 365 G CA -0.333 44.625 45.100 -0.237 0.000 0.933 365 G HN 0.438 nan 8.290 nan 0.000 0.503 366 T N 0.492 114.969 114.554 -0.129 0.000 2.940 366 T HA 0.077 4.434 4.350 0.012 0.000 0.309 366 T C 0.606 175.242 174.700 -0.107 0.000 1.056 366 T CA -0.439 61.600 62.100 -0.102 0.000 1.137 366 T CB -0.243 68.594 68.868 -0.052 0.000 0.976 366 T HN 0.407 nan 8.240 nan 0.000 0.547 367 N N 3.712 122.344 118.700 -0.114 0.000 2.454 367 N HA 0.215 4.962 4.740 0.012 0.000 0.254 367 N C -0.545 174.924 175.510 -0.067 0.000 1.228 367 N CA 0.103 53.086 53.050 -0.112 0.000 0.900 367 N CB 0.258 38.684 38.487 -0.101 0.000 1.089 367 N HN 0.530 nan 8.380 nan 0.000 0.449 368 L N 1.230 122.401 121.223 -0.087 0.000 2.329 368 L HA 0.384 4.731 4.340 0.012 0.000 0.279 368 L C 0.298 177.101 176.870 -0.113 0.000 1.014 368 L CA -0.762 54.039 54.840 -0.066 0.000 0.814 368 L CB 1.680 43.712 42.059 -0.045 0.000 1.257 368 L HN 0.361 nan 8.230 nan 0.000 0.424 369 T N 1.612 116.138 114.554 -0.047 0.000 2.856 369 T HA 0.251 4.608 4.350 0.012 0.000 0.292 369 T C 0.153 174.827 174.700 -0.043 0.000 0.980 369 T CA -0.516 61.556 62.100 -0.046 0.000 1.091 369 T CB 1.609 70.469 68.868 -0.013 0.000 0.936 369 T HN 0.183 nan 8.240 nan 0.000 0.503 370 V N 3.618 123.498 119.914 -0.057 0.000 2.450 370 V HA 0.073 4.200 4.120 0.012 0.000 0.281 370 V C 1.010 177.085 176.094 -0.031 0.000 1.019 370 V CA 0.107 62.392 62.300 -0.026 0.000 1.062 370 V CB 1.040 32.852 31.823 -0.019 0.000 0.979 370 V HN 1.020 nan 8.190 nan 0.000 0.477 371 S N 5.122 120.774 115.700 -0.081 0.000 3.965 371 S HA 0.476 4.953 4.470 0.012 0.000 0.195 371 S C 1.156 175.643 174.600 -0.188 0.000 1.449 371 S CA 0.382 58.476 58.200 -0.176 0.000 0.965 371 S CB -0.850 62.158 63.200 -0.320 0.000 1.459 371 S HN 1.401 nan 8.310 nan 0.000 0.476 372 G N 4.130 112.900 108.800 -0.050 0.000 4.766 372 G HA2 -0.393 3.574 3.960 0.012 0.000 0.314 372 G HA3 -0.393 3.574 3.960 0.012 0.000 0.314 372 G C 0.445 175.366 174.900 0.036 0.000 1.427 372 G CA 0.555 45.661 45.100 0.009 0.000 1.024 372 G HN 1.052 nan 8.290 nan 0.000 0.754 373 N N 0.080 118.826 118.700 0.076 0.000 2.240 373 N HA 0.336 5.083 4.740 0.012 0.000 0.240 373 N C 0.086 175.693 175.510 0.162 0.000 1.277 373 N CA 0.352 53.467 53.050 0.109 0.000 0.873 373 N CB 0.409 38.955 38.487 0.099 0.000 1.222 373 N HN 1.131 nan 8.380 nan 0.000 0.507 374 H N -0.683 118.418 119.070 0.052 0.000 3.042 374 H HA 0.406 4.969 4.556 0.012 0.000 0.346 374 H C -1.810 173.579 175.328 0.101 0.000 1.294 374 H CA -0.999 55.038 56.048 -0.017 0.000 1.141 374 H CB 1.003 30.680 29.762 -0.141 0.000 1.872 374 H HN 0.061 nan 8.280 nan 0.000 0.541 375 F N -0.717 119.206 119.950 -0.044 0.000 2.601 375 F HA 0.642 5.176 4.527 0.012 0.000 0.309 375 F C -1.979 173.824 175.800 0.003 0.000 1.089 375 F CA -1.350 56.630 58.000 -0.032 0.000 0.940 375 F CB 1.253 40.230 39.000 -0.039 0.000 1.273 375 F HN 0.450 nan 8.300 nan 0.000 0.450 376 W N 2.342 123.802 121.300 0.266 0.000 2.417 376 W HA 0.766 5.433 4.660 0.012 0.000 0.317 376 W C -0.525 176.176 176.519 0.304 0.000 1.121 376 W CA -0.506 56.950 57.345 0.186 0.000 1.208 376 W CB 2.041 31.585 29.460 0.141 0.000 1.253 376 W HN 0.877 nan 8.180 nan 0.000 0.533 377 A N 2.297 125.440 122.820 0.537 0.000 2.459 377 A HA 0.362 4.689 4.320 0.012 0.000 0.296 377 A C -1.914 175.953 177.584 0.472 0.000 1.039 377 A CA -0.830 51.532 52.037 0.542 0.000 0.698 377 A CB 0.748 20.136 19.000 0.646 0.000 1.261 377 A HN 0.705 nan 8.150 nan 0.000 0.405 378 H N 2.167 121.435 119.070 0.329 0.000 2.800 378 H HA 0.513 5.076 4.556 0.012 0.000 0.291 378 H C -0.730 174.753 175.328 0.258 0.000 1.076 378 H CA 0.143 56.336 56.048 0.242 0.000 1.452 378 H CB 0.297 30.157 29.762 0.164 0.000 1.461 378 H HN 0.504 nan 8.280 nan 0.000 0.488 379 L N 9.293 130.493 121.223 -0.039 0.000 2.288 379 L HA 0.310 4.657 4.340 0.012 0.000 0.283 379 L C -2.070 174.737 176.870 -0.104 0.000 1.072 379 L CA -2.198 52.669 54.840 0.044 0.000 0.862 379 L CB 0.772 42.891 42.059 0.099 0.000 1.245 379 L HN 0.584 nan 8.230 nan 0.000 0.432 380 P HA 0.017 nan 4.420 nan 0.000 0.269 380 P C -0.148 177.216 177.300 0.107 0.000 1.215 380 P CA -0.295 62.906 63.100 0.168 0.000 0.780 380 P CB 0.771 32.611 31.700 0.234 0.000 0.898 381 A N 2.840 125.732 122.820 0.121 0.000 2.531 381 A HA -0.005 4.322 4.320 0.012 0.000 0.236 381 A C 0.664 178.346 177.584 0.163 0.000 1.062 381 A CA 0.116 52.219 52.037 0.110 0.000 0.760 381 A CB -0.666 18.398 19.000 0.107 0.000 0.995 381 A HN 0.641 nan 8.150 nan 0.000 0.501 382 Q N -0.644 119.248 119.800 0.154 0.000 2.443 382 Q HA -0.179 4.168 4.340 0.012 0.000 0.337 382 Q C 0.116 176.352 176.000 0.393 0.000 1.401 382 Q CA 1.384 57.318 55.803 0.218 0.000 0.943 382 Q CB -2.300 26.601 28.738 0.272 0.000 1.177 382 Q HN 1.545 nan 8.270 nan 0.000 0.394 383 S N -2.566 113.295 115.700 0.268 0.000 2.607 383 S HA 0.825 5.302 4.470 0.012 0.000 0.273 383 S C -0.922 173.772 174.600 0.158 0.000 1.148 383 S CA -0.302 58.076 58.200 0.297 0.000 0.833 383 S CB 3.222 66.540 63.200 0.197 0.000 1.130 383 S HN 0.517 nan 8.310 nan 0.000 0.470 384 V N 1.331 121.292 119.914 0.079 0.000 2.709 384 V HA 0.825 4.952 4.120 0.012 0.000 0.308 384 V C -1.177 174.799 176.094 -0.196 0.000 1.062 384 V CA 0.042 62.269 62.300 -0.121 0.000 0.901 384 V CB 1.860 33.517 31.823 -0.277 0.000 1.003 384 V HN 1.176 nan 8.190 nan 0.000 0.425 385 T N 4.271 118.756 114.554 -0.114 0.000 2.863 385 T HA 0.531 4.888 4.350 0.012 0.000 0.285 385 T C -0.481 174.130 174.700 -0.148 0.000 1.009 385 T CA -0.400 61.626 62.100 -0.124 0.000 0.989 385 T CB 1.634 70.317 68.868 -0.307 0.000 1.004 385 T HN 0.745 nan 8.240 nan 0.000 0.455 386 T N 3.159 117.600 114.554 -0.189 0.000 2.772 386 T HA 0.534 4.891 4.350 0.012 0.000 0.288 386 T C -0.766 173.654 174.700 -0.466 0.000 0.994 386 T CA -0.395 61.478 62.100 -0.378 0.000 0.951 386 T CB -0.008 68.371 68.868 -0.815 0.000 0.933 386 T HN 0.335 nan 8.240 nan 0.000 0.447 387 F N 2.335 122.195 119.950 -0.150 0.000 2.410 387 F HA 0.504 5.038 4.527 0.012 0.000 0.349 387 F C 0.225 175.982 175.800 -0.071 0.000 1.117 387 F CA -0.955 56.971 58.000 -0.124 0.000 1.104 387 F CB 1.172 40.078 39.000 -0.157 0.000 1.122 387 F HN 0.175 nan 8.300 nan 0.000 0.483 388 V N 5.177 125.189 119.914 0.163 0.000 2.370 388 V HA 0.486 4.613 4.120 0.012 0.000 0.283 388 V C 0.008 176.169 176.094 0.112 0.000 1.023 388 V CA -0.669 61.744 62.300 0.188 0.000 0.857 388 V CB 1.280 33.292 31.823 0.316 0.000 0.985 388 V HN 0.565 nan 8.190 nan 0.000 0.443 389 V N 0.000 119.974 119.914 0.100 0.000 2.409 389 V HA 0.000 4.127 4.120 0.012 0.000 0.244 389 V CA 0.000 62.325 62.300 0.042 0.000 1.235 389 V CB 0.000 31.852 31.823 0.049 0.000 1.184 389 V HN 0.000 nan 8.190 nan 0.000 0.556