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 3jwi_1_A DATA FIRST_RESID 12 DATA SEQUENCE NLNQQRLGTV VAVLKSVNAK KVIDLGCGEG NLLSLLLKDK SFEQITGVDV DATA SEQUENCE SYSVLERAKD RLKIDRLPEM QRKRISLFQS SLVYRDKRFS GYDAATVIEV DATA SEQUENCE IEHLDENRLQ AFEKVLFEFT RPQTVIVSTP NKEYNFHYQN LFEGNLRHXX DATA SEQUENCE XRFEWTRKEF ETWAVKVAEK YGYSVRFLQI GEIDDEFGSP TQMGVFTL 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.490 175.510 -0.033 0.000 1.280 12 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 12 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 13 L N 0.977 122.176 121.223 -0.040 0.000 2.042 13 L HA 0.033 4.383 4.340 0.016 0.000 0.210 13 L C 1.222 178.060 176.870 -0.053 0.000 1.076 13 L CA 2.047 56.854 54.840 -0.055 0.000 0.749 13 L CB -1.255 40.766 42.059 -0.064 0.000 0.893 13 L HN 0.739 nan 8.230 nan 0.000 0.432 14 N N -0.877 117.796 118.700 -0.045 0.000 2.149 14 N HA -0.195 4.554 4.740 0.016 0.000 0.188 14 N C 1.845 177.331 175.510 -0.039 0.000 1.019 14 N CA 1.155 54.178 53.050 -0.045 0.000 0.857 14 N CB -0.248 38.216 38.487 -0.039 0.000 0.997 14 N HN 0.426 nan 8.380 nan 0.000 0.426 15 Q N 0.743 120.523 119.800 -0.033 0.000 2.050 15 Q HA -0.115 4.235 4.340 0.016 0.000 0.202 15 Q C 1.896 177.881 176.000 -0.026 0.000 0.980 15 Q CA 1.430 57.218 55.803 -0.026 0.000 0.840 15 Q CB -0.211 28.515 28.738 -0.020 0.000 0.898 15 Q HN 0.580 nan 8.270 nan 0.000 0.424 16 Q N -0.138 119.642 119.800 -0.033 0.000 2.050 16 Q HA -0.182 4.168 4.340 0.016 0.000 0.202 16 Q C 2.210 178.187 176.000 -0.038 0.000 0.980 16 Q CA 1.386 57.169 55.803 -0.034 0.000 0.840 16 Q CB -0.241 28.470 28.738 -0.045 0.000 0.898 16 Q HN 0.223 nan 8.270 nan 0.000 0.424 17 R N 0.847 121.317 120.500 -0.049 0.000 2.082 17 R HA -0.151 4.199 4.340 0.016 0.000 0.234 17 R C 2.197 178.472 176.300 -0.042 0.000 1.136 17 R CA 1.399 57.467 56.100 -0.054 0.000 0.935 17 R CB -0.260 29.999 30.300 -0.068 0.000 0.842 17 R HN 0.217 nan 8.270 nan 0.000 0.430 18 L N -0.358 120.842 121.223 -0.040 0.000 2.141 18 L HA -0.025 4.325 4.340 0.016 0.000 0.209 18 L C 2.547 179.406 176.870 -0.019 0.000 1.094 18 L CA 1.130 55.948 54.840 -0.036 0.000 0.763 18 L CB -0.626 41.409 42.059 -0.039 0.000 0.908 18 L HN 0.517 nan 8.230 nan 0.000 0.437 19 G N -0.594 108.198 108.800 -0.013 0.000 2.422 19 G HA2 -0.205 3.765 3.960 0.016 0.000 0.218 19 G HA3 -0.205 3.765 3.960 0.016 0.000 0.218 19 G C 1.581 176.487 174.900 0.009 0.000 1.140 19 G CA 1.188 46.289 45.100 0.002 0.000 0.775 19 G HN 0.273 nan 8.290 nan 0.000 0.545 20 T N 0.825 115.378 114.554 -0.002 0.000 2.812 20 T HA -0.063 4.296 4.350 0.016 0.000 0.264 20 T C 2.580 177.288 174.700 0.014 0.000 1.042 20 T CA 1.021 63.124 62.100 0.005 0.000 1.140 20 T CB -0.191 68.673 68.868 -0.006 0.000 0.870 20 T HN 0.063 nan 8.240 nan 0.000 0.445 21 V N 1.586 121.501 119.914 0.002 0.000 2.287 21 V HA -0.183 3.947 4.120 0.016 0.000 0.248 21 V C 2.695 178.801 176.094 0.021 0.000 1.053 21 V CA 1.494 63.795 62.300 0.002 0.000 1.027 21 V CB -0.876 30.931 31.823 -0.026 0.000 0.646 21 V HN 0.313 nan 8.190 nan 0.000 0.447 22 V N 0.363 120.294 119.914 0.028 0.000 2.287 22 V HA -0.300 3.830 4.120 0.016 0.000 0.248 22 V C 2.743 178.920 176.094 0.139 0.000 1.053 22 V CA 2.157 64.513 62.300 0.093 0.000 1.027 22 V CB -1.335 30.553 31.823 0.108 0.000 0.646 22 V HN 0.570 nan 8.190 nan 0.000 0.447 23 A N -0.152 122.719 122.820 0.085 0.000 1.883 23 A HA -0.193 4.137 4.320 0.016 0.000 0.217 23 A C 2.406 180.034 177.584 0.074 0.000 1.186 23 A CA 2.333 54.413 52.037 0.072 0.000 0.624 23 A CB -0.811 18.215 19.000 0.043 0.000 0.822 23 A HN 0.349 nan 8.150 nan 0.000 0.444 24 V N 0.079 120.031 119.914 0.064 0.000 2.343 24 V HA -0.269 3.861 4.120 0.016 0.000 0.247 24 V C 2.567 178.715 176.094 0.090 0.000 1.051 24 V CA 1.962 64.300 62.300 0.062 0.000 1.036 24 V CB -0.812 31.040 31.823 0.049 0.000 0.654 24 V HN 0.574 nan 8.190 nan 0.000 0.451 25 L N -0.437 120.858 121.223 0.119 0.000 2.042 25 L HA -0.226 4.124 4.340 0.016 0.000 0.210 25 L C 2.610 179.615 176.870 0.225 0.000 1.076 25 L CA 1.776 56.724 54.840 0.180 0.000 0.749 25 L CB -0.603 41.575 42.059 0.198 0.000 0.893 25 L HN 0.326 nan 8.230 nan 0.000 0.432 26 K N -0.276 120.245 120.400 0.202 0.000 2.103 26 K HA -0.105 4.224 4.320 0.016 0.000 0.204 26 K C 2.329 178.967 176.600 0.062 0.000 1.052 26 K CA 1.486 57.834 56.287 0.102 0.000 0.945 26 K CB -0.198 32.333 32.500 0.051 0.000 0.722 26 K HN 0.370 nan 8.250 nan 0.000 0.443 27 S N 1.254 116.993 115.700 0.065 0.000 2.400 27 S HA -0.105 4.375 4.470 0.016 0.000 0.232 27 S C 1.953 176.582 174.600 0.048 0.000 1.025 27 S CA 1.312 59.539 58.200 0.046 0.000 0.993 27 S CB -0.636 62.589 63.200 0.042 0.000 0.808 27 S HN 0.192 nan 8.310 nan 0.000 0.478 28 V N -1.627 118.328 119.914 0.068 0.000 3.514 28 V HA 0.399 4.529 4.120 0.016 0.000 0.301 28 V C 0.554 176.690 176.094 0.071 0.000 1.346 28 V CA 0.176 62.517 62.300 0.068 0.000 1.156 28 V CB -1.797 30.076 31.823 0.082 0.000 1.029 28 V HN 0.480 nan 8.190 nan 0.000 0.428 29 N N 1.001 119.740 118.700 0.065 0.000 2.725 29 N HA -0.205 4.545 4.740 0.016 0.000 0.251 29 N C 0.098 175.660 175.510 0.086 0.000 1.031 29 N CA 0.847 53.927 53.050 0.050 0.000 0.720 29 N CB -1.200 37.303 38.487 0.026 0.000 0.930 29 N HN 1.113 nan 8.380 nan 0.000 0.543 30 A N 0.457 123.371 122.820 0.156 0.000 2.409 30 A HA 0.357 4.687 4.320 0.016 0.000 0.267 30 A C 1.212 178.964 177.584 0.279 0.000 1.127 30 A CA -0.046 52.115 52.037 0.206 0.000 0.795 30 A CB 0.528 19.666 19.000 0.230 0.000 1.061 30 A HN 0.306 nan 8.150 nan 0.000 0.502 31 K N 1.278 121.806 120.400 0.213 0.000 2.370 31 K HA 0.131 4.461 4.320 0.016 0.000 0.194 31 K C -0.176 176.580 176.600 0.260 0.000 1.070 31 K CA 0.884 57.301 56.287 0.218 0.000 0.998 31 K CB 0.445 33.005 32.500 0.101 0.000 0.911 31 K HN 0.674 nan 8.250 nan 0.000 0.533 32 K N 1.629 122.162 120.400 0.221 0.000 2.450 32 K HA 0.401 4.731 4.320 0.016 0.000 0.257 32 K C -1.003 175.807 176.600 0.350 0.000 0.953 32 K CA -0.431 56.003 56.287 0.246 0.000 0.844 32 K CB 2.536 35.087 32.500 0.086 0.000 1.103 32 K HN -0.279 nan 8.250 nan 0.000 0.429 33 V N 4.398 124.480 119.914 0.280 0.000 2.604 33 V HA 0.494 4.624 4.120 0.016 0.000 0.305 33 V C -0.496 175.537 176.094 -0.101 0.000 1.043 33 V CA -0.978 61.367 62.300 0.075 0.000 0.888 33 V CB 2.040 33.776 31.823 -0.145 0.000 0.995 33 V HN 0.725 nan 8.190 nan 0.000 0.429 34 I N 2.886 123.259 120.570 -0.329 0.000 2.418 34 I HA 0.515 4.695 4.170 0.016 0.000 0.287 34 I C -1.112 174.805 176.117 -0.334 0.000 1.008 34 I CA -0.343 60.639 61.300 -0.531 0.000 1.104 34 I CB 1.617 39.004 38.000 -1.021 0.000 1.264 34 I HN 0.715 nan 8.210 nan 0.000 0.438 35 D N 8.098 128.333 120.400 -0.274 0.000 2.396 35 D HA 0.312 4.962 4.640 0.016 0.000 0.225 35 D C -0.735 175.428 176.300 -0.228 0.000 1.121 35 D CA -0.135 53.735 54.000 -0.216 0.000 0.853 35 D CB 0.797 41.489 40.800 -0.181 0.000 1.043 35 D HN 0.434 nan 8.370 nan 0.000 0.500 36 L N 3.812 124.912 121.223 -0.205 0.000 2.315 36 L HA 0.441 4.791 4.340 0.016 0.000 0.283 36 L C 1.338 178.114 176.870 -0.158 0.000 1.089 36 L CA -0.419 54.310 54.840 -0.186 0.000 0.833 36 L CB 0.976 42.974 42.059 -0.100 0.000 1.170 36 L HN 0.752 nan 8.230 nan 0.000 0.442 37 G N 2.185 110.877 108.800 -0.180 0.000 2.341 37 G HA2 -0.254 3.716 3.960 0.016 0.000 0.278 37 G HA3 -0.254 3.716 3.960 0.016 0.000 0.278 37 G C 0.707 175.514 174.900 -0.156 0.000 1.111 37 G CA -0.001 44.992 45.100 -0.177 0.000 0.982 37 G HN 0.976 nan 8.290 nan 0.000 0.502 38 C N -0.648 118.556 119.300 -0.160 0.000 2.466 38 C HA 0.465 4.935 4.460 0.016 0.000 0.283 38 C C 2.669 177.582 174.990 -0.128 0.000 1.472 38 C CA 0.418 59.349 59.018 -0.145 0.000 1.765 38 C CB -1.439 26.208 27.740 -0.155 0.000 1.724 38 C HN 2.459 nan 8.230 nan 0.000 0.560 39 G N 1.191 109.913 108.800 -0.130 0.000 2.634 39 G HA2 -0.326 3.644 3.960 0.016 0.000 0.309 39 G HA3 -0.326 3.644 3.960 0.016 0.000 0.309 39 G C 0.347 175.179 174.900 -0.113 0.000 1.265 39 G CA 0.700 45.728 45.100 -0.121 0.000 0.998 39 G HN 0.647 nan 8.290 nan 0.000 0.551 40 E N 2.115 122.256 120.200 -0.099 0.000 2.359 40 E HA 0.353 4.713 4.350 0.016 0.000 0.187 40 E C 1.648 178.198 176.600 -0.083 0.000 1.081 40 E CA 0.642 56.988 56.400 -0.090 0.000 0.929 40 E CB -0.408 29.246 29.700 -0.076 0.000 1.086 40 E HN 1.789 nan 8.360 nan 0.000 0.462 41 G N 1.840 110.586 108.800 -0.089 0.000 2.155 41 G HA2 -0.354 3.615 3.960 0.016 0.000 0.257 41 G HA3 -0.354 3.615 3.960 0.016 0.000 0.257 41 G C 0.805 175.664 174.900 -0.070 0.000 0.983 41 G CA 0.585 45.636 45.100 -0.082 0.000 0.676 41 G HN 0.286 nan 8.290 nan 0.000 0.528 42 N N -0.234 118.426 118.700 -0.067 0.000 2.060 42 N HA -0.114 4.636 4.740 0.016 0.000 0.195 42 N C 2.120 177.596 175.510 -0.058 0.000 1.028 42 N CA 1.709 54.725 53.050 -0.057 0.000 0.861 42 N CB -0.287 38.167 38.487 -0.056 0.000 1.029 42 N HN 0.573 nan 8.380 nan 0.000 0.428 43 L N -0.047 121.132 121.223 -0.073 0.000 2.093 43 L HA 0.014 4.363 4.340 0.016 0.000 0.208 43 L C 1.528 178.344 176.870 -0.090 0.000 1.085 43 L CA 1.219 56.009 54.840 -0.083 0.000 0.755 43 L CB -0.505 41.493 42.059 -0.101 0.000 0.904 43 L HN 0.045 nan 8.230 nan 0.000 0.435 44 L N -0.598 120.572 121.223 -0.089 0.000 2.079 44 L HA -0.191 4.159 4.340 0.016 0.000 0.210 44 L C 2.834 179.675 176.870 -0.048 0.000 1.081 44 L CA 1.976 56.768 54.840 -0.079 0.000 0.752 44 L CB -1.617 40.399 42.059 -0.071 0.000 0.896 44 L HN 0.461 nan 8.230 nan 0.000 0.433 45 S N -0.619 115.058 115.700 -0.039 0.000 2.351 45 S HA -0.192 4.287 4.470 0.016 0.000 0.220 45 S C 2.103 176.701 174.600 -0.003 0.000 1.035 45 S CA 1.458 59.647 58.200 -0.018 0.000 1.031 45 S CB -0.321 62.867 63.200 -0.021 0.000 0.928 45 S HN 0.360 nan 8.310 nan 0.000 0.433 46 L N 0.911 122.128 121.223 -0.010 0.000 2.042 46 L HA -0.114 4.235 4.340 0.016 0.000 0.210 46 L C 2.528 179.424 176.870 0.044 0.000 1.076 46 L CA 1.259 56.107 54.840 0.013 0.000 0.749 46 L CB -0.577 41.482 42.059 0.001 0.000 0.893 46 L HN 0.374 nan 8.230 nan 0.000 0.432 47 L N -0.910 120.307 121.223 -0.009 0.000 2.131 47 L HA -0.219 4.131 4.340 0.016 0.000 0.210 47 L C 2.399 179.355 176.870 0.143 0.000 1.092 47 L CA 0.578 55.410 54.840 -0.013 0.000 0.759 47 L CB -0.379 41.513 42.059 -0.278 0.000 0.903 47 L HN 0.247 nan 8.230 nan 0.000 0.435 48 L N -0.153 121.114 121.223 0.073 0.000 2.456 48 L HA -0.130 4.220 4.340 0.016 0.000 0.224 48 L C 2.111 179.038 176.870 0.094 0.000 1.148 48 L CA 1.571 56.463 54.840 0.086 0.000 0.825 48 L CB -0.487 41.598 42.059 0.044 0.000 0.937 48 L HN 0.112 nan 8.230 nan 0.000 0.450 49 K N -1.325 119.134 120.400 0.098 0.000 2.379 49 K HA 0.044 4.374 4.320 0.016 0.000 0.194 49 K C 0.140 176.793 176.600 0.089 0.000 1.031 49 K CA 0.055 56.388 56.287 0.078 0.000 1.037 49 K CB 0.266 32.801 32.500 0.058 0.000 0.824 49 K HN 0.157 nan 8.250 nan 0.000 0.516 50 D N 1.415 121.907 120.400 0.153 0.000 2.454 50 D HA 0.064 4.713 4.640 0.016 0.000 0.225 50 D C 0.470 176.787 176.300 0.029 0.000 1.081 50 D CA -0.097 53.955 54.000 0.087 0.000 0.864 50 D CB 0.937 41.816 40.800 0.132 0.000 1.040 50 D HN -0.225 nan 8.370 nan 0.000 0.517 51 K N 1.127 121.519 120.400 -0.012 0.000 2.442 51 K HA -0.113 4.217 4.320 0.016 0.000 0.200 51 K C 1.714 178.265 176.600 -0.082 0.000 1.045 51 K CA 0.488 56.764 56.287 -0.019 0.000 0.937 51 K CB -0.248 32.241 32.500 -0.018 0.000 0.757 51 K HN 0.445 nan 8.250 nan 0.000 0.474 52 S N -0.068 115.492 115.700 -0.234 0.000 2.447 52 S HA -0.055 4.425 4.470 0.016 0.000 0.233 52 S C 0.664 175.063 174.600 -0.335 0.000 1.006 52 S CA 0.073 58.072 58.200 -0.336 0.000 0.957 52 S CB -0.376 62.523 63.200 -0.502 0.000 0.773 52 S HN 0.057 nan 8.310 nan 0.000 0.507 53 F N 3.015 122.981 119.950 0.027 0.000 2.438 53 F HA 0.405 4.942 4.527 0.016 0.000 0.360 53 F C 1.380 177.204 175.800 0.039 0.000 1.118 53 F CA -1.258 56.764 58.000 0.038 0.000 1.164 53 F CB 0.490 39.515 39.000 0.041 0.000 1.131 53 F HN 0.178 nan 8.300 nan 0.000 0.527 54 E N 0.959 121.277 120.200 0.197 0.000 2.112 54 E HA -0.138 4.221 4.350 0.016 0.000 0.190 54 E C 0.419 177.101 176.600 0.136 0.000 0.979 54 E CA 0.708 57.184 56.400 0.125 0.000 0.814 54 E CB 0.167 29.915 29.700 0.080 0.000 0.762 54 E HN 0.391 nan 8.360 nan 0.000 0.460 55 Q N 0.729 120.632 119.800 0.172 0.000 2.292 55 Q HA 0.382 4.731 4.340 0.016 0.000 0.270 55 Q C -1.747 174.377 176.000 0.208 0.000 1.024 55 Q CA -0.140 55.768 55.803 0.175 0.000 0.768 55 Q CB 1.285 30.113 28.738 0.150 0.000 1.250 55 Q HN 0.021 nan 8.270 nan 0.000 0.447 56 I N 3.250 123.915 120.570 0.157 0.000 2.382 56 I HA 0.502 4.682 4.170 0.016 0.000 0.286 56 I C -0.614 175.551 176.117 0.080 0.000 1.002 56 I CA -0.520 60.826 61.300 0.077 0.000 1.135 56 I CB 2.247 40.263 38.000 0.027 0.000 1.288 56 I HN 0.495 nan 8.210 nan 0.000 0.448 57 T N 4.064 118.634 114.554 0.025 0.000 2.861 57 T HA 0.635 4.995 4.350 0.016 0.000 0.287 57 T C -0.066 174.543 174.700 -0.152 0.000 1.003 57 T CA -0.723 61.372 62.100 -0.009 0.000 0.977 57 T CB 1.950 70.854 68.868 0.060 0.000 0.996 57 T HN 0.741 nan 8.240 nan 0.000 0.448 58 G N 1.060 109.758 108.800 -0.170 0.000 2.513 58 G HA2 0.652 4.622 3.960 0.016 0.000 0.317 58 G HA3 0.652 4.622 3.960 0.016 0.000 0.317 58 G C -1.333 173.335 174.900 -0.388 0.000 1.277 58 G CA -0.546 44.413 45.100 -0.235 0.000 0.955 58 G HN 0.685 nan 8.290 nan 0.000 0.484 59 V N 1.532 121.211 119.914 -0.392 0.000 2.709 59 V HA 0.610 4.740 4.120 0.016 0.000 0.308 59 V C -1.057 174.894 176.094 -0.238 0.000 1.062 59 V CA -0.650 61.375 62.300 -0.457 0.000 0.901 59 V CB 2.192 33.748 31.823 -0.444 0.000 1.003 59 V HN 0.852 nan 8.190 nan 0.000 0.425 60 D N 0.958 121.262 120.400 -0.160 0.000 2.756 60 D HA 0.485 5.135 4.640 0.016 0.000 0.226 60 D C 0.558 176.846 176.300 -0.019 0.000 1.186 60 D CA -0.327 53.614 54.000 -0.098 0.000 0.845 60 D CB 2.610 43.344 40.800 -0.111 0.000 1.610 60 D HN 0.368 nan 8.370 nan 0.000 0.465 61 V N 0.473 120.375 119.914 -0.020 0.000 2.667 61 V HA 0.125 4.255 4.120 0.016 0.000 0.252 61 V C 0.787 176.909 176.094 0.045 0.000 1.065 61 V CA 1.056 63.371 62.300 0.026 0.000 1.083 61 V CB -0.131 31.689 31.823 -0.005 0.000 0.692 61 V HN 0.345 nan 8.190 nan 0.000 0.468 62 S N -1.320 114.391 115.700 0.017 0.000 2.433 62 S HA 0.434 4.914 4.470 0.016 0.000 0.310 62 S C 0.168 174.803 174.600 0.058 0.000 1.097 62 S CA -0.627 57.596 58.200 0.037 0.000 1.103 62 S CB 1.103 64.299 63.200 -0.008 0.000 0.992 62 S HN 0.413 nan 8.310 nan 0.000 0.469 63 Y N 4.218 124.519 120.300 0.000 0.000 2.421 63 Y HA -0.008 4.545 4.550 0.005 0.000 0.292 63 Y C 2.533 178.429 175.900 -0.006 0.000 1.136 63 Y CA 1.904 60.006 58.100 0.005 0.000 1.255 63 Y CB -0.339 38.130 38.460 0.016 0.000 0.991 63 Y HN 0.783 nan 8.280 nan 0.000 0.552 64 S N -1.027 114.687 115.700 0.024 0.000 2.359 64 S HA -0.178 4.302 4.470 0.016 0.000 0.224 64 S C 2.079 176.610 174.600 -0.114 0.000 1.035 64 S CA 1.838 60.019 58.200 -0.032 0.000 1.018 64 S CB -0.819 62.380 63.200 -0.002 0.000 0.876 64 S HN 0.246 nan 8.310 nan 0.000 0.448 65 V N 1.982 121.831 119.914 -0.109 0.000 2.427 65 V HA -0.093 4.037 4.120 0.016 0.000 0.248 65 V C 2.446 178.432 176.094 -0.179 0.000 1.051 65 V CA 1.661 63.886 62.300 -0.126 0.000 1.048 65 V CB -0.685 31.072 31.823 -0.110 0.000 0.666 65 V HN 0.474 nan 8.190 nan 0.000 0.456 66 L N -0.241 120.830 121.223 -0.253 0.000 2.083 66 L HA -0.181 4.169 4.340 0.016 0.000 0.209 66 L C 2.650 179.289 176.870 -0.385 0.000 1.083 66 L CA 1.549 56.193 54.840 -0.327 0.000 0.752 66 L CB -0.431 41.378 42.059 -0.418 0.000 0.899 66 L HN 0.355 nan 8.230 nan 0.000 0.433 67 E N 0.503 120.412 120.200 -0.485 0.000 2.110 67 E HA -0.185 4.175 4.350 0.016 0.000 0.193 67 E C 2.261 178.755 176.600 -0.176 0.000 0.988 67 E CA 1.302 57.498 56.400 -0.340 0.000 0.804 67 E CB 0.055 29.600 29.700 -0.258 0.000 0.745 67 E HN 0.230 nan 8.360 nan 0.000 0.458 68 R N -0.384 120.026 120.500 -0.151 0.000 2.115 68 R HA 0.013 4.363 4.340 0.016 0.000 0.230 68 R C 2.253 178.496 176.300 -0.096 0.000 1.111 68 R CA 0.952 56.992 56.100 -0.101 0.000 0.976 68 R CB -0.271 29.976 30.300 -0.088 0.000 0.870 68 R HN 0.187 nan 8.270 nan 0.000 0.445 69 A N 1.686 124.434 122.820 -0.119 0.000 1.898 69 A HA -0.157 4.173 4.320 0.016 0.000 0.216 69 A C 1.923 179.457 177.584 -0.084 0.000 1.181 69 A CA 1.195 53.171 52.037 -0.102 0.000 0.620 69 A CB -0.190 18.739 19.000 -0.118 0.000 0.819 69 A HN 0.173 nan 8.150 nan 0.000 0.442 70 K N -0.243 120.099 120.400 -0.097 0.000 2.026 70 K HA -0.154 4.176 4.320 0.016 0.000 0.208 70 K C 1.557 178.131 176.600 -0.043 0.000 1.048 70 K CA 1.521 57.770 56.287 -0.063 0.000 0.929 70 K CB -0.280 32.181 32.500 -0.066 0.000 0.713 70 K HN 0.444 nan 8.250 nan 0.000 0.439 71 D N 0.329 120.700 120.400 -0.049 0.000 2.097 71 D HA -0.137 4.513 4.640 0.016 0.000 0.195 71 D C 2.040 178.321 176.300 -0.030 0.000 0.989 71 D CA 0.796 54.776 54.000 -0.033 0.000 0.827 71 D CB -0.046 40.733 40.800 -0.035 0.000 0.966 71 D HN 0.010 nan 8.370 nan 0.000 0.456 72 R N 0.761 121.237 120.500 -0.039 0.000 2.127 72 R HA -0.041 4.309 4.340 0.016 0.000 0.238 72 R C 2.214 178.497 176.300 -0.028 0.000 1.134 72 R CA 0.569 56.648 56.100 -0.035 0.000 0.975 72 R CB -0.609 29.665 30.300 -0.044 0.000 0.865 72 R HN 0.292 nan 8.270 nan 0.000 0.447 73 L N -0.015 121.191 121.223 -0.029 0.000 2.567 73 L HA 0.056 4.405 4.340 0.016 0.000 0.225 73 L C 0.197 177.061 176.870 -0.010 0.000 1.119 73 L CA 0.037 54.865 54.840 -0.020 0.000 0.871 73 L CB 0.030 42.076 42.059 -0.022 0.000 1.036 73 L HN -0.027 nan 8.230 nan 0.000 0.459 74 K N 0.006 120.399 120.400 -0.011 0.000 3.077 74 K HA -0.231 4.099 4.320 0.016 0.000 0.264 74 K C 1.164 177.766 176.600 0.002 0.000 1.008 74 K CA 0.330 56.614 56.287 -0.004 0.000 0.740 74 K CB -1.531 30.968 32.500 -0.002 0.000 1.273 74 K HN 0.215 nan 8.250 nan 0.000 0.477 75 I N 1.295 121.866 120.570 0.002 0.000 2.151 75 I HA -0.268 3.911 4.170 0.016 0.000 0.243 75 I C 1.223 177.350 176.117 0.016 0.000 1.080 75 I CA 2.612 63.919 61.300 0.011 0.000 1.339 75 I CB -0.447 37.561 38.000 0.012 0.000 1.039 75 I HN 0.505 nan 8.210 nan 0.000 0.409 76 D N -0.411 119.998 120.400 0.015 0.000 2.348 76 D HA -0.108 4.542 4.640 0.016 0.000 0.248 76 D C 1.778 178.087 176.300 0.015 0.000 1.142 76 D CA 0.460 54.471 54.000 0.018 0.000 0.904 76 D CB -0.201 40.611 40.800 0.019 0.000 0.901 76 D HN 0.419 nan 8.370 nan 0.000 0.523 77 R N -0.701 119.807 120.500 0.013 0.000 2.444 77 R HA 0.197 4.547 4.340 0.016 0.000 0.201 77 R C 0.330 176.638 176.300 0.013 0.000 0.861 77 R CA -0.605 55.502 56.100 0.011 0.000 1.034 77 R CB 0.376 30.681 30.300 0.008 0.000 1.347 77 R HN 0.106 nan 8.270 nan 0.000 0.659 78 L N 2.989 124.221 121.223 0.014 0.000 2.503 78 L HA 0.040 4.389 4.340 0.016 0.000 0.287 78 L C -1.798 175.083 176.870 0.018 0.000 1.252 78 L CA -0.559 54.291 54.840 0.017 0.000 0.835 78 L CB -0.451 41.620 42.059 0.020 0.000 1.099 78 L HN -0.093 nan 8.230 nan 0.000 0.516 79 P HA -0.021 nan 4.420 nan 0.000 0.272 79 P C 0.656 177.969 177.300 0.021 0.000 1.248 79 P CA -0.169 62.942 63.100 0.018 0.000 0.799 79 P CB 0.568 32.278 31.700 0.017 0.000 0.997 80 E N 1.215 121.426 120.200 0.020 0.000 2.051 80 E HA -0.192 4.168 4.350 0.016 0.000 0.192 80 E C 1.707 178.322 176.600 0.025 0.000 0.991 80 E CA 1.854 58.267 56.400 0.021 0.000 0.799 80 E CB -0.792 28.919 29.700 0.018 0.000 0.748 80 E HN 0.502 nan 8.360 nan 0.000 0.449 81 M N -0.719 118.895 119.600 0.023 0.000 2.374 81 M HA -0.046 4.444 4.480 0.016 0.000 0.264 81 M C 1.921 178.241 176.300 0.033 0.000 1.067 81 M CA 1.690 57.005 55.300 0.026 0.000 1.103 81 M CB -0.074 32.539 32.600 0.022 0.000 1.402 81 M HN -0.010 nan 8.290 nan 0.000 0.444 82 Q N 1.277 121.097 119.800 0.032 0.000 2.163 82 Q HA 0.034 4.384 4.340 0.016 0.000 0.198 82 Q C 2.164 178.189 176.000 0.042 0.000 0.954 82 Q CA 1.414 57.240 55.803 0.037 0.000 0.851 82 Q CB -0.077 28.680 28.738 0.032 0.000 0.928 82 Q HN 0.617 nan 8.270 nan 0.000 0.459 83 R N -0.484 120.038 120.500 0.038 0.000 2.276 83 R HA -0.016 4.334 4.340 0.016 0.000 0.203 83 R C 1.353 177.682 176.300 0.048 0.000 1.017 83 R CA 0.702 56.827 56.100 0.041 0.000 1.010 83 R CB 0.177 30.498 30.300 0.036 0.000 0.900 83 R HN -0.085 nan 8.270 nan 0.000 0.469 84 K N 0.287 120.714 120.400 0.046 0.000 2.366 84 K HA 0.017 4.347 4.320 0.016 0.000 0.198 84 K C 1.407 178.043 176.600 0.060 0.000 1.044 84 K CA 0.893 57.209 56.287 0.049 0.000 0.973 84 K CB 0.281 32.805 32.500 0.039 0.000 0.767 84 K HN 0.129 nan 8.250 nan 0.000 0.475 85 R N -0.728 119.812 120.500 0.066 0.000 2.265 85 R HA 0.262 4.612 4.340 0.016 0.000 0.194 85 R C 0.411 176.769 176.300 0.097 0.000 0.931 85 R CA 0.044 56.194 56.100 0.084 0.000 1.032 85 R CB 0.321 30.674 30.300 0.088 0.000 0.980 85 R HN 0.151 nan 8.270 nan 0.000 0.497 86 I N 0.401 121.021 120.570 0.083 0.000 2.607 86 I HA 0.267 4.447 4.170 0.016 0.000 0.305 86 I C -0.945 175.231 176.117 0.098 0.000 0.995 86 I CA -0.426 60.923 61.300 0.082 0.000 1.148 86 I CB 1.943 39.975 38.000 0.053 0.000 1.323 86 I HN -0.092 nan 8.210 nan 0.000 0.461 87 S N 6.325 122.092 115.700 0.111 0.000 2.533 87 S HA 0.629 5.109 4.470 0.016 0.000 0.271 87 S C -1.211 173.465 174.600 0.127 0.000 1.143 87 S CA -0.593 57.699 58.200 0.154 0.000 0.891 87 S CB 1.874 65.218 63.200 0.239 0.000 1.105 87 S HN 0.449 nan 8.310 nan 0.000 0.468 88 L N 3.623 124.932 121.223 0.144 0.000 2.410 88 L HA 0.802 5.152 4.340 0.016 0.000 0.270 88 L C -1.238 175.758 176.870 0.210 0.000 0.983 88 L CA -0.767 54.111 54.840 0.064 0.000 0.822 88 L CB 1.473 43.538 42.059 0.011 0.000 1.285 88 L HN 0.797 nan 8.230 nan 0.000 0.409 89 F N 0.133 120.139 119.950 0.093 0.000 2.686 89 F HA 0.537 5.071 4.527 0.013 0.000 0.311 89 F C -0.956 174.927 175.800 0.138 0.000 1.128 89 F CA -0.943 57.133 58.000 0.127 0.000 0.946 89 F CB 1.654 40.721 39.000 0.111 0.000 1.336 89 F HN 0.467 nan 8.300 nan 0.000 0.457 90 Q N 1.958 122.021 119.800 0.439 0.000 2.241 90 Q HA 0.691 5.041 4.340 0.016 0.000 0.254 90 Q C -1.317 174.909 176.000 0.375 0.000 0.917 90 Q CA -0.377 55.610 55.803 0.308 0.000 0.919 90 Q CB 1.610 30.529 28.738 0.301 0.000 1.237 90 Q HN 0.902 nan 8.270 nan 0.000 0.434 91 S N 0.568 116.437 115.700 0.283 0.000 2.552 91 S HA 0.173 4.653 4.470 0.016 0.000 0.272 91 S C 0.152 174.900 174.600 0.246 0.000 1.150 91 S CA -0.039 58.354 58.200 0.321 0.000 0.849 91 S CB 1.433 64.953 63.200 0.534 0.000 1.113 91 S HN 0.784 nan 8.310 nan 0.000 0.458 92 S N 2.483 118.331 115.700 0.246 0.000 2.481 92 S HA 0.108 4.588 4.470 0.016 0.000 0.231 92 S C 1.213 175.898 174.600 0.142 0.000 0.996 92 S CA 1.022 59.328 58.200 0.177 0.000 0.942 92 S CB -0.799 62.530 63.200 0.216 0.000 0.768 92 S HN 1.011 nan 8.310 nan 0.000 0.520 93 L N -1.161 120.223 121.223 0.270 0.000 5.051 93 L HA -0.202 4.148 4.340 0.016 0.000 0.432 93 L C 1.199 178.225 176.870 0.260 0.000 1.055 93 L CA 0.622 55.627 54.840 0.276 0.000 1.095 93 L CB -2.112 39.988 42.059 0.068 0.000 1.957 93 L HN 0.513 nan 8.230 nan 0.000 0.727 94 V N -5.608 114.351 119.914 0.075 0.000 3.528 94 V HA 0.307 4.436 4.120 0.016 0.000 0.294 94 V C 0.538 176.450 176.094 -0.302 0.000 1.404 94 V CA 0.060 62.285 62.300 -0.125 0.000 1.065 94 V CB -0.068 31.559 31.823 -0.326 0.000 0.904 94 V HN 0.229 nan 8.190 nan 0.000 0.435 95 Y N 0.193 120.575 120.300 0.136 0.000 2.536 95 Y HA 0.729 5.289 4.550 0.016 0.000 0.347 95 Y C 0.701 176.609 175.900 0.013 0.000 1.000 95 Y CA -1.697 56.430 58.100 0.046 0.000 1.051 95 Y CB 1.331 39.800 38.460 0.014 0.000 1.259 95 Y HN -0.035 nan 8.280 nan 0.000 0.468 96 R N 1.258 121.760 120.500 0.003 0.000 2.643 96 R HA 0.203 4.553 4.340 0.016 0.000 0.270 96 R C -0.959 175.152 176.300 -0.315 0.000 1.061 96 R CA 0.299 56.171 56.100 -0.380 0.000 1.107 96 R CB 0.238 30.007 30.300 -0.885 0.000 0.999 96 R HN 0.565 nan 8.270 nan 0.000 0.460 97 D N 1.076 121.232 120.400 -0.406 0.000 2.890 97 D HA 0.095 4.745 4.640 0.016 0.000 0.233 97 D C -0.016 176.164 176.300 -0.200 0.000 1.306 97 D CA -0.458 53.238 54.000 -0.508 0.000 0.929 97 D CB 1.342 41.420 40.800 -1.203 0.000 1.512 97 D HN 0.325 nan 8.370 nan 0.000 0.568 98 K N 1.668 122.040 120.400 -0.048 0.000 2.152 98 K HA -0.105 4.225 4.320 0.016 0.000 0.206 98 K C 1.576 178.215 176.600 0.065 0.000 1.048 98 K CA 0.872 57.228 56.287 0.115 0.000 0.933 98 K CB 0.256 32.779 32.500 0.039 0.000 0.721 98 K HN 0.313 nan 8.250 nan 0.000 0.447 99 R N -0.343 120.087 120.500 -0.116 0.000 2.285 99 R HA -0.076 4.274 4.340 0.016 0.000 0.213 99 R C 1.535 178.075 176.300 0.400 0.000 1.068 99 R CA 0.673 56.752 56.100 -0.036 0.000 1.004 99 R CB -0.052 29.932 30.300 -0.527 0.000 0.873 99 R HN 0.117 nan 8.270 nan 0.000 0.467 100 F N 0.279 120.452 119.950 0.371 0.000 2.512 100 F HA 0.036 4.572 4.527 0.015 0.000 0.296 100 F C 1.499 177.521 175.800 0.369 0.000 1.110 100 F CA -0.279 57.949 58.000 0.380 0.000 1.446 100 F CB -0.653 38.565 39.000 0.363 0.000 1.092 100 F HN -0.163 nan 8.300 nan 0.000 0.554 101 S N -0.746 115.194 115.700 0.401 0.000 2.603 101 S HA 0.527 5.006 4.470 0.016 0.000 0.268 101 S C 1.275 175.940 174.600 0.108 0.000 1.317 101 S CA -0.045 58.251 58.200 0.159 0.000 1.012 101 S CB 1.208 64.363 63.200 -0.075 0.000 0.926 101 S HN 0.637 nan 8.310 nan 0.000 0.539 102 G N -0.399 108.402 108.800 0.001 0.000 2.141 102 G HA2 -0.201 3.769 3.960 0.016 0.000 0.231 102 G HA3 -0.201 3.769 3.960 0.016 0.000 0.231 102 G C -0.391 174.346 174.900 -0.271 0.000 0.984 102 G CA -0.069 44.946 45.100 -0.143 0.000 0.660 102 G HN 0.693 nan 8.290 nan 0.000 0.525 103 Y N 0.394 120.718 120.300 0.040 0.000 2.419 103 Y HA 0.498 5.057 4.550 0.015 0.000 0.328 103 Y C 1.333 177.257 175.900 0.040 0.000 1.162 103 Y CA -0.506 57.621 58.100 0.046 0.000 1.174 103 Y CB 1.148 39.638 38.460 0.049 0.000 1.228 103 Y HN -0.009 nan 8.280 nan 0.000 0.473 104 D N 1.082 121.602 120.400 0.200 0.000 2.162 104 D HA 0.127 4.777 4.640 0.016 0.000 0.203 104 D C 0.140 176.529 176.300 0.148 0.000 0.967 104 D CA 1.031 55.118 54.000 0.144 0.000 0.840 104 D CB 0.296 41.177 40.800 0.136 0.000 0.972 104 D HN 0.494 nan 8.370 nan 0.000 0.482 105 A N -0.415 122.500 122.820 0.157 0.000 2.587 105 A HA 0.734 5.063 4.320 0.016 0.000 0.293 105 A C -1.506 176.092 177.584 0.023 0.000 1.087 105 A CA -0.331 51.763 52.037 0.094 0.000 0.692 105 A CB 1.963 21.014 19.000 0.085 0.000 1.291 105 A HN 0.059 nan 8.150 nan 0.000 0.407 106 A N 0.533 123.331 122.820 -0.037 0.000 2.386 106 A HA 0.887 5.217 4.320 0.016 0.000 0.311 106 A C -0.127 177.395 177.584 -0.103 0.000 1.068 106 A CA 0.043 52.002 52.037 -0.131 0.000 0.743 106 A CB 1.150 20.025 19.000 -0.209 0.000 1.258 106 A HN 1.898 nan 8.150 nan 0.000 0.429 107 T N -1.021 113.462 114.554 -0.120 0.000 2.829 107 T HA 0.645 5.005 4.350 0.016 0.000 0.280 107 T C -0.811 173.848 174.700 -0.068 0.000 0.999 107 T CA -0.638 61.417 62.100 -0.075 0.000 0.983 107 T CB 1.308 70.122 68.868 -0.089 0.000 0.968 107 T HN 0.808 nan 8.240 nan 0.000 0.446 108 V N 4.605 124.511 119.914 -0.014 0.000 2.380 108 V HA 0.327 4.457 4.120 0.016 0.000 0.268 108 V C -0.675 175.409 176.094 -0.016 0.000 1.008 108 V CA -0.876 61.431 62.300 0.012 0.000 0.823 108 V CB 0.526 32.421 31.823 0.121 0.000 1.053 108 V HN 0.834 nan 8.190 nan 0.000 0.446 109 I N 3.410 123.944 120.570 -0.060 0.000 2.304 109 I HA 0.455 4.635 4.170 0.016 0.000 0.291 109 I C 0.806 176.862 176.117 -0.102 0.000 1.018 109 I CA -0.350 60.903 61.300 -0.079 0.000 1.260 109 I CB 0.868 38.822 38.000 -0.077 0.000 1.390 109 I HN 0.597 nan 8.210 nan 0.000 0.475 110 E N 4.021 124.137 120.200 -0.140 0.000 2.228 110 E HA -0.161 4.199 4.350 0.016 0.000 0.213 110 E C 0.522 177.065 176.600 -0.095 0.000 1.282 110 E CA 0.306 56.614 56.400 -0.153 0.000 0.707 110 E CB -1.423 28.226 29.700 -0.086 0.000 1.150 110 E HN 0.549 nan 8.360 nan 0.000 0.362 111 V N -0.517 119.296 119.914 -0.167 0.000 3.090 111 V HA 0.006 4.136 4.120 0.016 0.000 0.237 111 V C 2.230 178.169 176.094 -0.259 0.000 1.209 111 V CA 0.821 63.034 62.300 -0.146 0.000 1.209 111 V CB -0.148 31.542 31.823 -0.222 0.000 0.971 111 V HN 0.517 nan 8.190 nan 0.000 0.477 112 I N 0.831 121.179 120.570 -0.371 0.000 2.361 112 I HA -0.167 4.013 4.170 0.016 0.000 0.251 112 I C 2.274 178.089 176.117 -0.503 0.000 1.133 112 I CA 2.074 63.113 61.300 -0.435 0.000 1.413 112 I CB -0.658 36.971 38.000 -0.620 0.000 1.073 112 I HN 0.486 nan 8.210 nan 0.000 0.424 113 E N 1.323 121.067 120.200 -0.759 0.000 2.338 113 E HA -0.249 4.111 4.350 0.016 0.000 0.197 113 E C 1.252 177.608 176.600 -0.406 0.000 1.007 113 E CA 1.274 57.257 56.400 -0.696 0.000 0.849 113 E CB -0.766 28.438 29.700 -0.827 0.000 0.774 113 E HN 0.703 nan 8.360 nan 0.000 0.506 114 H N 0.386 119.359 119.070 -0.162 0.000 2.553 114 H HA 0.308 4.875 4.556 0.017 0.000 0.265 114 H C 0.507 175.791 175.328 -0.073 0.000 0.964 114 H CA 0.017 56.004 56.048 -0.102 0.000 1.156 114 H CB 0.552 30.235 29.762 -0.132 0.000 1.411 114 H HN 0.083 nan 8.280 nan 0.000 0.558 115 L N 2.912 124.141 121.223 0.011 0.000 2.289 115 L HA 0.137 4.487 4.340 0.016 0.000 0.285 115 L C 0.297 177.213 176.870 0.077 0.000 1.049 115 L CA -0.979 53.870 54.840 0.015 0.000 0.804 115 L CB 1.169 43.208 42.059 -0.033 0.000 1.195 115 L HN 0.155 nan 8.230 nan 0.000 0.428 116 D N 0.645 121.083 120.400 0.064 0.000 2.384 116 D HA -0.045 4.605 4.640 0.016 0.000 0.244 116 D C 0.912 177.264 176.300 0.088 0.000 1.251 116 D CA -0.493 53.551 54.000 0.073 0.000 0.961 116 D CB 0.714 41.545 40.800 0.052 0.000 1.116 116 D HN 0.597 nan 8.370 nan 0.000 0.484 117 E N -0.289 119.957 120.200 0.078 0.000 2.086 117 E HA -0.344 4.016 4.350 0.016 0.000 0.200 117 E C 1.484 178.142 176.600 0.097 0.000 1.012 117 E CA 1.457 57.908 56.400 0.086 0.000 0.812 117 E CB -0.059 29.676 29.700 0.058 0.000 0.743 117 E HN 0.460 nan 8.360 nan 0.000 0.453 118 N N -0.099 118.644 118.700 0.073 0.000 2.058 118 N HA -0.155 4.594 4.740 0.016 0.000 0.191 118 N C 2.003 177.553 175.510 0.068 0.000 1.037 118 N CA 1.067 54.156 53.050 0.065 0.000 0.848 118 N CB -0.132 38.382 38.487 0.045 0.000 1.021 118 N HN 0.168 nan 8.380 nan 0.000 0.422 119 R N 0.745 121.277 120.500 0.054 0.000 2.115 119 R HA -0.088 4.262 4.340 0.016 0.000 0.230 119 R C 2.221 178.590 176.300 0.115 0.000 1.111 119 R CA 0.563 56.687 56.100 0.041 0.000 0.976 119 R CB -0.472 29.827 30.300 -0.002 0.000 0.870 119 R HN 0.200 nan 8.270 nan 0.000 0.445 120 L N 1.577 122.892 121.223 0.153 0.000 1.994 120 L HA -0.193 4.157 4.340 0.016 0.000 0.208 120 L C 2.106 179.178 176.870 0.337 0.000 1.071 120 L CA 1.812 56.813 54.840 0.269 0.000 0.745 120 L CB -0.498 41.725 42.059 0.275 0.000 0.892 120 L HN 0.103 nan 8.230 nan 0.000 0.431 121 Q N -0.742 119.210 119.800 0.254 0.000 2.124 121 Q HA -0.156 4.194 4.340 0.016 0.000 0.202 121 Q C 2.198 178.319 176.000 0.202 0.000 0.977 121 Q CA 1.537 57.484 55.803 0.240 0.000 0.850 121 Q CB -0.319 28.525 28.738 0.176 0.000 0.901 121 Q HN 0.711 nan 8.270 nan 0.000 0.429 122 A N 0.439 123.351 122.820 0.154 0.000 1.897 122 A HA -0.161 4.169 4.320 0.016 0.000 0.215 122 A C 1.809 179.474 177.584 0.135 0.000 1.181 122 A CA 0.828 52.925 52.037 0.100 0.000 0.620 122 A CB -0.669 18.335 19.000 0.006 0.000 0.821 122 A HN 0.438 nan 8.150 nan 0.000 0.443 123 F N 1.225 121.185 119.950 0.017 0.000 2.161 123 F HA -0.143 4.394 4.527 0.016 0.000 0.300 123 F C 2.017 177.816 175.800 -0.002 0.000 1.089 123 F CA 1.971 59.966 58.000 -0.008 0.000 1.282 123 F CB -0.361 38.638 39.000 -0.001 0.000 1.010 123 F HN 0.386 nan 8.300 nan 0.000 0.485 124 E N 0.156 120.390 120.200 0.058 0.000 2.051 124 E HA -0.231 4.129 4.350 0.016 0.000 0.192 124 E C 2.195 178.683 176.600 -0.185 0.000 0.991 124 E CA 1.619 58.026 56.400 0.011 0.000 0.799 124 E CB -0.119 29.773 29.700 0.321 0.000 0.748 124 E HN 0.428 nan 8.360 nan 0.000 0.449 125 K N 0.298 120.673 120.400 -0.040 0.000 2.026 125 K HA -0.119 4.210 4.320 0.016 0.000 0.208 125 K C 2.210 178.762 176.600 -0.080 0.000 1.048 125 K CA 1.209 57.473 56.287 -0.038 0.000 0.929 125 K CB -0.189 32.374 32.500 0.105 0.000 0.713 125 K HN -0.012 nan 8.250 nan 0.000 0.439 126 V N 1.736 121.609 119.914 -0.067 0.000 2.332 126 V HA -0.243 3.886 4.120 0.016 0.000 0.248 126 V C 2.178 178.203 176.094 -0.116 0.000 1.055 126 V CA 1.511 63.811 62.300 0.000 0.000 1.038 126 V CB -0.379 31.472 31.823 0.046 0.000 0.651 126 V HN 0.259 nan 8.190 nan 0.000 0.450 127 L N -0.741 120.183 121.223 -0.498 0.000 2.034 127 L HA 0.028 4.377 4.340 0.016 0.000 0.203 127 L C 2.068 178.539 176.870 -0.666 0.000 1.074 127 L CA 2.088 56.470 54.840 -0.763 0.000 0.748 127 L CB -0.694 40.532 42.059 -1.387 0.000 0.905 127 L HN 0.244 nan 8.230 nan 0.000 0.439 128 F N -0.286 119.328 119.950 -0.560 0.000 2.416 128 F HA 0.056 4.593 4.527 0.018 0.000 0.296 128 F C 2.525 178.128 175.800 -0.330 0.000 1.099 128 F CA 1.121 58.790 58.000 -0.552 0.000 1.427 128 F CB -0.273 38.119 39.000 -1.013 0.000 1.079 128 F HN 0.316 nan 8.300 nan 0.000 0.536 129 E N -0.812 119.284 120.200 -0.173 0.000 2.132 129 E HA -0.083 4.277 4.350 0.016 0.000 0.193 129 E C 1.902 178.591 176.600 0.147 0.000 0.951 129 E CA 0.418 56.853 56.400 0.059 0.000 0.843 129 E CB -0.209 29.568 29.700 0.128 0.000 0.807 129 E HN 0.261 nan 8.360 nan 0.000 0.467 130 F N 1.327 121.275 119.950 -0.003 0.000 2.148 130 F HA 0.046 4.582 4.527 0.015 0.000 0.285 130 F C 2.270 178.109 175.800 0.064 0.000 1.092 130 F CA 1.737 59.767 58.000 0.050 0.000 1.218 130 F CB -0.507 38.541 39.000 0.081 0.000 1.059 130 F HN -0.078 nan 8.300 nan 0.000 0.490 131 T N 0.250 114.863 114.554 0.099 0.000 2.746 131 T HA -0.222 4.138 4.350 0.016 0.000 0.267 131 T C 0.957 175.631 174.700 -0.042 0.000 1.039 131 T CA 1.108 63.206 62.100 -0.003 0.000 1.142 131 T CB -0.495 68.373 68.868 0.000 0.000 0.866 131 T HN 0.232 nan 8.240 nan 0.000 0.444 132 R N 1.937 122.431 120.500 -0.010 0.000 2.544 132 R HA -0.149 4.201 4.340 0.016 0.000 0.227 132 R C -2.500 173.874 176.300 0.123 0.000 0.776 132 R CA -0.240 55.921 56.100 0.102 0.000 0.538 132 R CB -0.721 29.633 30.300 0.090 0.000 1.265 132 R HN 0.354 nan 8.270 nan 0.000 0.528 133 P HA 0.025 nan 4.420 nan 0.000 0.278 133 P C -0.172 177.258 177.300 0.215 0.000 1.258 133 P CA -0.418 62.766 63.100 0.140 0.000 0.811 133 P CB 1.046 32.809 31.700 0.106 0.000 1.063 134 Q N 0.587 120.481 119.800 0.157 0.000 2.170 134 Q HA -0.044 4.306 4.340 0.016 0.000 0.203 134 Q C -0.067 176.074 176.000 0.236 0.000 0.976 134 Q CA 1.865 57.759 55.803 0.152 0.000 0.858 134 Q CB -0.568 28.229 28.738 0.098 0.000 0.907 134 Q HN 0.501 nan 8.270 nan 0.000 0.433 135 T N -0.219 114.466 114.554 0.217 0.000 2.886 135 T HA 0.654 5.013 4.350 0.016 0.000 0.292 135 T C -1.510 173.291 174.700 0.168 0.000 1.012 135 T CA -0.704 61.526 62.100 0.217 0.000 0.982 135 T CB 2.094 71.052 68.868 0.149 0.000 1.018 135 T HN -0.146 nan 8.240 nan 0.000 0.451 136 V N 4.049 124.076 119.914 0.190 0.000 2.525 136 V HA 0.507 4.637 4.120 0.016 0.000 0.299 136 V C -0.628 175.612 176.094 0.243 0.000 1.034 136 V CA -0.763 61.599 62.300 0.104 0.000 0.863 136 V CB 1.532 33.309 31.823 -0.077 0.000 0.999 136 V HN 0.802 nan 8.190 nan 0.000 0.423 137 I N 5.246 125.907 120.570 0.152 0.000 2.354 137 I HA 0.617 4.797 4.170 0.016 0.000 0.292 137 I C -0.728 175.508 176.117 0.199 0.000 0.989 137 I CA -0.796 60.609 61.300 0.174 0.000 1.188 137 I CB 1.932 39.980 38.000 0.081 0.000 1.342 137 I HN 0.263 nan 8.210 nan 0.000 0.457 138 V N 4.764 124.868 119.914 0.317 0.000 2.638 138 V HA 0.542 4.672 4.120 0.016 0.000 0.306 138 V C -0.274 175.952 176.094 0.220 0.000 1.052 138 V CA -0.488 62.008 62.300 0.327 0.000 0.885 138 V CB 2.002 34.214 31.823 0.649 0.000 0.999 138 V HN 0.860 nan 8.190 nan 0.000 0.424 139 S N 2.405 118.119 115.700 0.023 0.000 2.536 139 S HA 0.891 5.371 4.470 0.016 0.000 0.287 139 S C -0.749 173.682 174.600 -0.282 0.000 1.101 139 S CA -0.603 57.514 58.200 -0.138 0.000 0.950 139 S CB 2.333 65.468 63.200 -0.110 0.000 1.056 139 S HN 0.835 nan 8.310 nan 0.000 0.481 140 T N 2.026 116.304 114.554 -0.460 0.000 2.894 140 T HA 0.694 5.054 4.350 0.016 0.000 0.309 140 T C -3.108 171.340 174.700 -0.419 0.000 1.208 140 T CA -1.444 60.350 62.100 -0.509 0.000 1.016 140 T CB 1.572 69.991 68.868 -0.749 0.000 1.192 140 T HN 0.478 nan 8.240 nan 0.000 0.491 141 P HA 0.242 nan 4.420 nan 0.000 0.271 141 P C -1.045 176.171 177.300 -0.139 0.000 1.244 141 P CA -0.374 62.609 63.100 -0.195 0.000 0.793 141 P CB 0.376 31.994 31.700 -0.138 0.000 0.984 142 N N 0.981 119.660 118.700 -0.034 0.000 2.546 142 N HA 0.075 4.825 4.740 0.016 0.000 0.238 142 N C 0.789 176.390 175.510 0.152 0.000 0.984 142 N CA -0.257 52.834 53.050 0.070 0.000 0.935 142 N CB 0.188 38.736 38.487 0.101 0.000 1.122 142 N HN 0.235 nan 8.380 nan 0.000 0.510 143 K N 2.905 123.391 120.400 0.144 0.000 2.044 143 K HA -0.192 4.138 4.320 0.016 0.000 0.210 143 K C 0.825 177.540 176.600 0.191 0.000 1.049 143 K CA 1.693 58.070 56.287 0.151 0.000 0.927 143 K CB 0.210 32.794 32.500 0.139 0.000 0.713 143 K HN 0.606 nan 8.250 nan 0.000 0.443 144 E N -0.598 119.724 120.200 0.203 0.000 2.038 144 E HA -0.249 4.111 4.350 0.016 0.000 0.195 144 E C 1.986 178.757 176.600 0.285 0.000 1.000 144 E CA 1.732 58.267 56.400 0.224 0.000 0.803 144 E CB -0.344 29.510 29.700 0.257 0.000 0.750 144 E HN 0.387 nan 8.360 nan 0.000 0.448 145 Y N 2.124 122.559 120.300 0.225 0.000 2.128 145 Y HA -0.276 4.284 4.550 0.016 0.000 0.284 145 Y C 1.984 178.047 175.900 0.273 0.000 1.154 145 Y CA 1.787 60.059 58.100 0.287 0.000 1.149 145 Y CB -0.063 38.530 38.460 0.221 0.000 0.976 145 Y HN 0.000 nan 8.280 nan 0.000 0.505 146 N N -0.133 118.790 118.700 0.372 0.000 2.166 146 N HA -0.211 4.539 4.740 0.016 0.000 0.186 146 N C 1.733 177.281 175.510 0.065 0.000 1.019 146 N CA 1.474 54.654 53.050 0.218 0.000 0.856 146 N CB -0.951 37.634 38.487 0.163 0.000 0.993 146 N HN 0.502 nan 8.380 nan 0.000 0.426 147 F N 1.181 121.090 119.950 -0.067 0.000 2.161 147 F HA -0.197 4.340 4.527 0.016 0.000 0.300 147 F C 2.014 177.597 175.800 -0.360 0.000 1.089 147 F CA 1.738 59.612 58.000 -0.209 0.000 1.282 147 F CB -0.215 38.632 39.000 -0.254 0.000 1.010 147 F HN 0.141 nan 8.300 nan 0.000 0.485 148 H N -2.753 116.131 119.070 -0.311 0.000 2.448 148 H HA 0.046 4.611 4.556 0.016 0.000 0.292 148 H C 0.836 175.823 175.328 -0.567 0.000 1.035 148 H CA 1.892 57.581 56.048 -0.599 0.000 1.349 148 H CB -0.113 29.055 29.762 -0.990 0.000 1.425 148 H HN 0.352 nan 8.280 nan 0.000 0.539 149 Y N -0.778 119.395 120.300 -0.213 0.000 2.481 149 Y HA 0.238 4.798 4.550 0.016 0.000 0.247 149 Y C 0.538 176.159 175.900 -0.466 0.000 1.151 149 Y CA -0.236 57.612 58.100 -0.420 0.000 1.238 149 Y CB 1.017 39.195 38.460 -0.470 0.000 1.179 149 Y HN 0.008 nan 8.280 nan 0.000 0.524 150 Q N 1.688 121.401 119.800 -0.146 0.000 2.368 150 Q HA 0.235 4.585 4.340 0.016 0.000 0.263 150 Q C -1.171 174.750 176.000 -0.132 0.000 1.009 150 Q CA -0.414 55.321 55.803 -0.113 0.000 0.818 150 Q CB 1.054 29.768 28.738 -0.041 0.000 1.239 150 Q HN 0.263 nan 8.270 nan 0.000 0.464 151 N N 2.271 120.915 118.700 -0.093 0.000 2.520 151 N HA 0.073 4.822 4.740 0.016 0.000 0.273 151 N C -0.034 175.403 175.510 -0.122 0.000 1.155 151 N CA -0.372 52.635 53.050 -0.072 0.000 0.967 151 N CB 0.557 39.047 38.487 0.005 0.000 1.092 151 N HN 0.461 nan 8.380 nan 0.000 0.457 152 L N 3.387 124.478 121.223 -0.220 0.000 2.578 152 L HA -0.020 4.330 4.340 0.016 0.000 0.279 152 L C 0.305 176.996 176.870 -0.298 0.000 1.227 152 L CA 0.851 55.436 54.840 -0.425 0.000 0.900 152 L CB -0.844 40.831 42.059 -0.639 0.000 1.144 152 L HN 0.701 nan 8.230 nan 0.000 0.496 153 F N 0.465 120.402 119.950 -0.021 0.000 2.825 153 F HA -0.281 4.256 4.527 0.016 0.000 0.358 153 F C 0.888 176.679 175.800 -0.015 0.000 0.639 153 F CA 0.746 58.737 58.000 -0.015 0.000 1.153 153 F CB -1.338 37.653 39.000 -0.015 0.000 1.610 153 F HN 0.559 nan 8.300 nan 0.000 0.305 154 E N 0.674 120.935 120.200 0.101 0.000 2.216 154 E HA 0.505 4.865 4.350 0.016 0.000 0.279 154 E C 1.017 177.639 176.600 0.036 0.000 0.997 154 E CA 0.577 57.013 56.400 0.061 0.000 0.817 154 E CB 1.457 31.173 29.700 0.027 0.000 1.096 154 E HN 0.138 nan 8.360 nan 0.000 0.393 155 G N 3.264 112.083 108.800 0.032 0.000 2.464 155 G HA2 -0.109 3.861 3.960 0.016 0.000 0.217 155 G HA3 -0.109 3.861 3.960 0.016 0.000 0.217 155 G C 0.160 175.063 174.900 0.006 0.000 1.138 155 G CA 0.314 45.426 45.100 0.019 0.000 0.793 155 G HN 0.439 nan 8.290 nan 0.000 0.539 156 N N -1.567 117.134 118.700 0.002 0.000 2.577 156 N HA 0.594 5.344 4.740 0.016 0.000 0.285 156 N C -0.142 175.360 175.510 -0.013 0.000 1.309 156 N CA -0.765 52.282 53.050 -0.004 0.000 0.798 156 N CB 1.675 40.159 38.487 -0.005 0.000 1.463 156 N HN -0.090 nan 8.380 nan 0.000 0.518 157 L N 0.404 121.622 121.223 -0.008 0.000 2.671 157 L HA 0.411 4.761 4.340 0.016 0.000 0.188 157 L C 0.848 177.683 176.870 -0.058 0.000 1.165 157 L CA -0.450 54.380 54.840 -0.017 0.000 0.926 157 L CB 0.127 42.215 42.059 0.047 0.000 1.664 157 L HN 0.621 nan 8.230 nan 0.000 0.512 158 R N -0.322 120.124 120.500 -0.089 0.000 0.993 158 R HA -0.145 4.205 4.340 0.016 0.000 0.431 158 R C -1.401 174.801 176.300 -0.162 0.000 1.365 158 R CA -0.064 55.987 56.100 -0.081 0.000 1.251 158 R CB -0.502 29.792 30.300 -0.010 0.000 3.538 158 R HN 0.692 nan 8.270 nan 0.000 0.512 164 F N 3.514 123.499 119.950 0.059 0.000 2.811 164 F HA 0.414 4.951 4.527 0.016 0.000 0.301 164 F C 0.727 176.604 175.800 0.129 0.000 1.151 164 F CA 0.624 58.677 58.000 0.088 0.000 1.412 164 F CB -0.582 38.456 39.000 0.064 0.000 1.113 164 F HN 0.584 nan 8.300 nan 0.000 0.579 165 E N -0.429 119.825 120.200 0.089 0.000 2.392 165 E HA 0.238 4.597 4.350 0.016 0.000 0.259 165 E C -0.941 175.850 176.600 0.319 0.000 1.108 165 E CA -0.332 56.116 56.400 0.081 0.000 0.916 165 E CB 0.664 30.376 29.700 0.020 0.000 0.989 165 E HN 0.544 nan 8.360 nan 0.000 0.432 166 W N 1.097 122.375 121.300 -0.036 0.000 2.516 166 W HA 0.213 4.883 4.660 0.017 0.000 0.343 166 W C 0.556 177.104 176.519 0.047 0.000 1.094 166 W CA -1.108 56.246 57.345 0.015 0.000 1.250 166 W CB 0.578 30.066 29.460 0.047 0.000 1.308 166 W HN 0.435 nan 8.180 nan 0.000 0.588 167 T N -1.269 113.463 114.554 0.297 0.000 2.788 167 T HA 0.352 4.712 4.350 0.016 0.000 0.280 167 T C 1.202 176.062 174.700 0.267 0.000 0.984 167 T CA -0.403 61.826 62.100 0.215 0.000 0.972 167 T CB 1.175 70.125 68.868 0.136 0.000 1.039 167 T HN 0.423 nan 8.240 nan 0.000 0.530 168 R N 0.005 120.635 120.500 0.217 0.000 2.073 168 R HA -0.049 4.300 4.340 0.016 0.000 0.234 168 R C 2.453 178.881 176.300 0.213 0.000 1.134 168 R CA 1.457 57.694 56.100 0.229 0.000 0.952 168 R CB -0.372 30.020 30.300 0.154 0.000 0.850 168 R HN 0.575 nan 8.270 nan 0.000 0.433 169 K N 1.369 121.852 120.400 0.139 0.000 2.063 169 K HA -0.179 4.151 4.320 0.016 0.000 0.208 169 K C 1.645 178.314 176.600 0.115 0.000 1.048 169 K CA 1.771 58.111 56.287 0.089 0.000 0.928 169 K CB -0.026 32.505 32.500 0.053 0.000 0.713 169 K HN 0.214 nan 8.250 nan 0.000 0.442 170 E N -1.118 119.167 120.200 0.142 0.000 2.072 170 E HA -0.162 4.198 4.350 0.016 0.000 0.191 170 E C 1.839 178.612 176.600 0.288 0.000 0.985 170 E CA 1.114 57.569 56.400 0.092 0.000 0.801 170 E CB -0.255 29.421 29.700 -0.039 0.000 0.750 170 E HN 0.300 nan 8.360 nan 0.000 0.452 171 F N 2.234 122.412 119.950 0.380 0.000 2.146 171 F HA -0.114 4.423 4.527 0.016 0.000 0.298 171 F C 1.880 178.005 175.800 0.542 0.000 1.096 171 F CA 1.469 59.833 58.000 0.607 0.000 1.275 171 F CB -0.020 39.266 39.000 0.477 0.000 1.008 171 F HN -0.099 nan 8.300 nan 0.000 0.480 172 E N -0.653 119.675 120.200 0.212 0.000 2.077 172 E HA -0.183 4.177 4.350 0.016 0.000 0.193 172 E C 2.117 178.763 176.600 0.077 0.000 0.989 172 E CA 1.835 58.237 56.400 0.003 0.000 0.800 172 E CB -0.421 29.182 29.700 -0.163 0.000 0.746 172 E HN 0.350 nan 8.360 nan 0.000 0.452 173 T N 0.391 115.005 114.554 0.101 0.000 2.708 173 T HA -0.194 4.166 4.350 0.016 0.000 0.266 173 T C 1.256 176.029 174.700 0.121 0.000 1.037 173 T CA 1.352 63.499 62.100 0.079 0.000 1.146 173 T CB -0.408 68.490 68.868 0.050 0.000 0.865 173 T HN 0.404 nan 8.240 nan 0.000 0.435 174 W N 2.044 123.345 121.300 0.001 0.000 2.355 174 W HA -0.066 4.604 4.660 0.016 0.000 0.309 174 W C 2.546 179.104 176.519 0.064 0.000 1.206 174 W CA 1.252 58.625 57.345 0.046 0.000 1.284 174 W CB -0.613 28.954 29.460 0.179 0.000 1.145 174 W HN 0.234 nan 8.180 nan 0.000 0.502 175 A N -0.098 122.795 122.820 0.121 0.000 1.908 175 A HA -0.200 4.130 4.320 0.016 0.000 0.218 175 A C 2.009 179.570 177.584 -0.037 0.000 1.181 175 A CA 2.436 54.465 52.037 -0.015 0.000 0.627 175 A CB -1.227 17.834 19.000 0.103 0.000 0.818 175 A HN 0.223 nan 8.150 nan 0.000 0.445 176 V N 0.507 120.439 119.914 0.030 0.000 2.427 176 V HA -0.216 3.914 4.120 0.016 0.000 0.248 176 V C 2.606 178.638 176.094 -0.103 0.000 1.051 176 V CA 2.136 64.442 62.300 0.009 0.000 1.048 176 V CB -0.598 31.249 31.823 0.039 0.000 0.666 176 V HN 0.587 nan 8.190 nan 0.000 0.456 177 K N 0.978 121.282 120.400 -0.161 0.000 1.985 177 K HA -0.172 4.158 4.320 0.016 0.000 0.210 177 K C 2.257 178.658 176.600 -0.331 0.000 1.047 177 K CA 2.287 58.447 56.287 -0.212 0.000 0.932 177 K CB -0.564 31.828 32.500 -0.180 0.000 0.716 177 K HN 0.478 nan 8.250 nan 0.000 0.439 178 V N -0.972 118.614 119.914 -0.547 0.000 2.515 178 V HA -0.076 4.053 4.120 0.016 0.000 0.250 178 V C 2.453 178.243 176.094 -0.507 0.000 1.058 178 V CA 1.772 63.699 62.300 -0.622 0.000 1.064 178 V CB -1.188 29.939 31.823 -1.159 0.000 0.675 178 V HN 0.297 nan 8.190 nan 0.000 0.461 179 A N 2.083 124.694 122.820 -0.349 0.000 1.858 179 A HA -0.243 4.087 4.320 0.016 0.000 0.216 179 A C 2.290 179.829 177.584 -0.075 0.000 1.190 179 A CA 2.108 54.089 52.037 -0.093 0.000 0.617 179 A CB -0.720 18.309 19.000 0.048 0.000 0.827 179 A HN 0.860 nan 8.150 nan 0.000 0.443 180 E N -0.122 120.008 120.200 -0.116 0.000 2.208 180 E HA -0.180 4.179 4.350 0.016 0.000 0.193 180 E C 1.931 178.430 176.600 -0.170 0.000 0.988 180 E CA 1.270 57.605 56.400 -0.108 0.000 0.828 180 E CB -0.291 29.354 29.700 -0.091 0.000 0.763 180 E HN 0.676 nan 8.360 nan 0.000 0.478 181 K N 0.295 120.523 120.400 -0.286 0.000 2.062 181 K HA -0.115 4.215 4.320 0.016 0.000 0.205 181 K C 0.894 177.168 176.600 -0.543 0.000 1.051 181 K CA 1.084 57.090 56.287 -0.468 0.000 0.941 181 K CB -0.030 32.053 32.500 -0.695 0.000 0.719 181 K HN 0.141 nan 8.250 nan 0.000 0.440 182 Y N 0.001 120.232 120.300 -0.115 0.000 2.485 182 Y HA 0.304 4.864 4.550 0.017 0.000 0.260 182 Y C 0.790 176.703 175.900 0.021 0.000 1.173 182 Y CA 0.024 58.114 58.100 -0.017 0.000 1.252 182 Y CB 0.890 39.346 38.460 -0.007 0.000 1.123 182 Y HN 0.303 nan 8.280 nan 0.000 0.524 183 G N 0.105 108.939 108.800 0.057 0.000 2.298 183 G HA2 -0.322 3.648 3.960 0.016 0.000 0.287 183 G HA3 -0.322 3.648 3.960 0.016 0.000 0.287 183 G C -0.614 174.242 174.900 -0.073 0.000 1.075 183 G CA -0.243 44.848 45.100 -0.015 0.000 0.960 183 G HN 0.375 nan 8.290 nan 0.000 0.502 184 Y N -0.322 119.977 120.300 -0.002 0.000 2.446 184 Y HA 0.680 5.240 4.550 0.016 0.000 0.338 184 Y C 0.721 176.642 175.900 0.035 0.000 1.055 184 Y CA -0.291 57.841 58.100 0.053 0.000 1.101 184 Y CB 2.192 40.722 38.460 0.116 0.000 1.221 184 Y HN 0.222 nan 8.280 nan 0.000 0.460 185 S N 1.561 117.365 115.700 0.173 0.000 2.554 185 S HA 0.587 5.067 4.470 0.016 0.000 0.278 185 S C -1.246 173.354 174.600 0.000 0.000 1.242 185 S CA -0.558 57.676 58.200 0.056 0.000 1.051 185 S CB 0.775 63.987 63.200 0.020 0.000 0.986 185 S HN 0.513 nan 8.310 nan 0.000 0.502 186 V N 5.806 125.622 119.914 -0.164 0.000 2.604 186 V HA 0.689 4.819 4.120 0.016 0.000 0.305 186 V C -0.568 175.191 176.094 -0.559 0.000 1.043 186 V CA -0.872 61.116 62.300 -0.521 0.000 0.888 186 V CB 1.766 33.115 31.823 -0.789 0.000 0.995 186 V HN 0.970 nan 8.190 nan 0.000 0.429 187 R N 4.769 124.893 120.500 -0.626 0.000 2.562 187 R HA 0.591 4.941 4.340 0.016 0.000 0.298 187 R C -1.868 174.101 176.300 -0.551 0.000 0.961 187 R CA -0.530 55.322 56.100 -0.413 0.000 0.881 187 R CB 1.574 31.760 30.300 -0.189 0.000 1.159 187 R HN 0.626 nan 8.270 nan 0.000 0.450 188 F N 4.575 124.507 119.950 -0.030 0.000 2.427 188 F HA 0.426 4.963 4.527 0.016 0.000 0.346 188 F C -0.522 175.303 175.800 0.043 0.000 1.120 188 F CA -0.722 57.301 58.000 0.039 0.000 1.033 188 F CB 1.345 40.388 39.000 0.071 0.000 1.126 188 F HN 0.207 nan 8.300 nan 0.000 0.462 189 L N 2.751 124.102 121.223 0.214 0.000 2.341 189 L HA 0.525 4.874 4.340 0.016 0.000 0.267 189 L C -0.615 176.315 176.870 0.100 0.000 1.009 189 L CA -0.823 54.088 54.840 0.119 0.000 0.819 189 L CB 1.958 44.053 42.059 0.060 0.000 1.323 189 L HN 0.497 nan 8.230 nan 0.000 0.425 190 Q N 2.695 122.526 119.800 0.051 0.000 2.333 190 Q HA 0.615 4.964 4.340 0.016 0.000 0.265 190 Q C -1.198 174.782 176.000 -0.034 0.000 0.989 190 Q CA -0.613 55.194 55.803 0.007 0.000 0.842 190 Q CB 2.475 31.218 28.738 0.008 0.000 1.262 190 Q HN 0.336 nan 8.270 nan 0.000 0.451 191 I N 1.939 122.465 120.570 -0.074 0.000 2.377 191 I HA 0.666 4.846 4.170 0.016 0.000 0.293 191 I C 0.795 176.823 176.117 -0.149 0.000 0.987 191 I CA 0.096 61.342 61.300 -0.091 0.000 1.185 191 I CB 0.627 38.574 38.000 -0.089 0.000 1.341 191 I HN 0.842 nan 8.210 nan 0.000 0.455 192 G N 5.852 114.574 108.800 -0.131 0.000 2.631 192 G HA2 -0.139 3.831 3.960 0.016 0.000 0.504 192 G HA3 -0.139 3.831 3.960 0.016 0.000 0.504 192 G C -0.565 174.240 174.900 -0.158 0.000 1.306 192 G CA -0.862 44.138 45.100 -0.168 0.000 0.897 192 G HN 0.619 nan 8.290 nan 0.000 0.520 193 E N -0.388 119.717 120.200 -0.159 0.000 2.376 193 E HA 0.298 4.657 4.350 0.016 0.000 0.266 193 E C 0.407 176.960 176.600 -0.079 0.000 1.009 193 E CA 0.170 56.516 56.400 -0.089 0.000 0.902 193 E CB 0.585 30.255 29.700 -0.051 0.000 0.972 193 E HN 0.395 nan 8.360 nan 0.000 0.439 194 I N 3.076 123.637 120.570 -0.016 0.000 2.331 194 I HA 0.091 4.271 4.170 0.016 0.000 0.292 194 I C 0.290 176.464 176.117 0.094 0.000 0.998 194 I CA -0.322 60.996 61.300 0.030 0.000 1.267 194 I CB 0.836 38.843 38.000 0.013 0.000 1.386 194 I HN 0.395 nan 8.210 nan 0.000 0.476 195 D N 5.910 126.422 120.400 0.187 0.000 2.280 195 D HA 0.072 4.722 4.640 0.016 0.000 0.236 195 D C 0.367 176.701 176.300 0.056 0.000 1.082 195 D CA -0.397 53.709 54.000 0.176 0.000 0.834 195 D CB 1.585 42.607 40.800 0.371 0.000 1.100 195 D HN 0.457 nan 8.370 nan 0.000 0.486 196 D N 2.717 123.108 120.400 -0.014 0.000 2.271 196 D HA -0.191 4.459 4.640 0.016 0.000 0.207 196 D C 1.269 177.485 176.300 -0.140 0.000 0.983 196 D CA 1.134 55.098 54.000 -0.060 0.000 0.878 196 D CB 0.431 41.194 40.800 -0.062 0.000 0.920 196 D HN 0.534 nan 8.370 nan 0.000 0.479 197 E N -1.223 118.793 120.200 -0.306 0.000 2.290 197 E HA 0.054 4.414 4.350 0.016 0.000 0.199 197 E C 1.029 177.357 176.600 -0.454 0.000 0.912 197 E CA 0.314 56.402 56.400 -0.520 0.000 0.924 197 E CB 0.049 29.175 29.700 -0.956 0.000 0.901 197 E HN 0.133 nan 8.360 nan 0.000 0.487 198 F N -0.266 119.723 119.950 0.065 0.000 2.721 198 F HA 0.518 5.055 4.527 0.016 0.000 0.301 198 F C 1.425 177.359 175.800 0.224 0.000 1.096 198 F CA 0.410 58.486 58.000 0.127 0.000 1.308 198 F CB 0.379 39.447 39.000 0.113 0.000 1.086 198 F HN 0.186 nan 8.300 nan 0.000 0.587 199 G N 0.661 109.641 108.800 0.300 0.000 2.496 199 G HA2 -0.123 3.847 3.960 0.016 0.000 0.243 199 G HA3 -0.123 3.847 3.960 0.016 0.000 0.243 199 G C -0.166 174.863 174.900 0.215 0.000 1.176 199 G CA -0.269 44.962 45.100 0.218 0.000 0.940 199 G HN 0.685 nan 8.290 nan 0.000 0.573 200 S N 0.028 115.740 115.700 0.020 0.000 2.638 200 S HA 0.795 5.275 4.470 0.016 0.000 0.302 200 S C -1.599 172.606 174.600 -0.658 0.000 1.096 200 S CA -0.438 57.552 58.200 -0.350 0.000 0.953 200 S CB 2.744 65.812 63.200 -0.219 0.000 1.107 200 S HN 0.460 nan 8.310 nan 0.000 0.503 201 P HA -0.030 nan 4.420 nan 0.000 0.215 201 P C 0.703 177.827 177.300 -0.294 0.000 1.157 201 P CA 1.792 64.445 63.100 -0.746 0.000 0.874 201 P CB -0.212 31.154 31.700 -0.555 0.000 0.790 202 T N -2.504 111.894 114.554 -0.261 0.000 2.863 202 T HA 0.482 4.842 4.350 0.016 0.000 0.285 202 T C -0.780 173.808 174.700 -0.186 0.000 1.009 202 T CA -0.901 61.078 62.100 -0.202 0.000 0.989 202 T CB 1.521 70.282 68.868 -0.177 0.000 1.004 202 T HN 0.013 nan 8.240 nan 0.000 0.455 203 Q N 3.397 123.045 119.800 -0.253 0.000 2.274 203 Q HA 0.695 5.045 4.340 0.016 0.000 0.260 203 Q C -0.862 174.960 176.000 -0.297 0.000 0.974 203 Q CA -1.046 54.609 55.803 -0.246 0.000 0.876 203 Q CB 2.387 30.922 28.738 -0.338 0.000 1.297 203 Q HN 0.803 nan 8.270 nan 0.000 0.446 204 M N 1.034 120.625 119.600 -0.014 0.000 2.457 204 M HA 0.658 5.148 4.480 0.016 0.000 0.300 204 M C -1.447 175.047 176.300 0.324 0.000 1.141 204 M CA -0.471 54.888 55.300 0.098 0.000 0.901 204 M CB 2.448 35.075 32.600 0.045 0.000 1.687 204 M HN 0.857 nan 8.290 nan 0.000 0.449 205 G N 2.873 111.901 108.800 0.380 0.000 2.544 205 G HA2 0.618 4.588 3.960 0.016 0.000 0.313 205 G HA3 0.618 4.588 3.960 0.016 0.000 0.313 205 G C -1.700 173.083 174.900 -0.195 0.000 1.316 205 G CA -0.436 44.660 45.100 -0.006 0.000 0.944 205 G HN 0.562 nan 8.290 nan 0.000 0.489 206 V N 3.046 122.726 119.914 -0.390 0.000 2.311 206 V HA 0.388 4.518 4.120 0.016 0.000 0.275 206 V C -0.777 175.123 176.094 -0.323 0.000 1.022 206 V CA -0.598 61.586 62.300 -0.194 0.000 0.830 206 V CB 0.307 32.083 31.823 -0.080 0.000 1.012 206 V HN 0.563 nan 8.190 nan 0.000 0.452 207 F N 3.168 123.132 119.950 0.023 0.000 2.410 207 F HA 0.625 5.161 4.527 0.016 0.000 0.349 207 F C 0.826 176.774 175.800 0.246 0.000 1.117 207 F CA -0.421 57.618 58.000 0.066 0.000 1.104 207 F CB 1.792 40.742 39.000 -0.084 0.000 1.122 207 F HN 0.484 nan 8.300 nan 0.000 0.483 208 T N 1.915 116.749 114.554 0.465 0.000 2.886 208 T HA 0.615 4.975 4.350 0.016 0.000 0.292 208 T C -0.549 174.282 174.700 0.218 0.000 1.012 208 T CA -0.905 61.407 62.100 0.354 0.000 0.982 208 T CB 1.666 70.626 68.868 0.154 0.000 1.018 208 T HN 0.267 nan 8.240 nan 0.000 0.451 209 L N 0.000 121.242 121.223 0.031 0.000 2.949 209 L HA 0.000 4.350 4.340 0.016 0.000 0.249 209 L CA 0.000 54.691 54.840 -0.248 0.000 0.813 209 L CB 0.000 41.914 42.059 -0.242 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502