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 2qy1_1_A DATA FIRST_RESID 24 DATA SEQUENCE GPVGYGAGTT GGGNKVPVNV ATFEAMQSAI DSYSGSGGLV LNYTGKFDFG DATA SEQUENCE TIKDVcAQWK LPAKTVQIKN KSDVTIKGAN GSAANFGIRV VGNAHNVIIQ DATA SEQUENCE NMTIGLLQGG EDADSISLEG NSSGEPSKIW VDHNTVFASL TKcSGAGDAS DATA SEQUENCE FDGGIDMKKG VHHVTVSYNY VYNYQKVALN GYSDSDTKNS AARTTYHHNR DATA SEQUENCE FENVESRVPL QRFGLSHIYN NYFNNVTTSG INVRMGGIAK IESNYFENIK DATA SEQUENCE NPVTSRDSSE IGYWDLINNY VGSGITWGTP DGSKPYANAT NWISTKVFPE DATA SEQUENCE SLGYIYTVTP AAQVKAKVIA TAGAGKNLAE 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 24 G C 0.000 174.568 174.900 -0.553 0.000 0.946 24 G CA 0.000 44.942 45.100 -0.264 0.000 0.502 25 P HA 0.419 nan 4.420 nan 0.000 0.268 25 P C -0.464 176.589 177.300 -0.413 0.000 1.205 25 P CA -0.130 62.228 63.100 -1.236 0.000 0.771 25 P CB 1.557 32.289 31.700 -1.613 0.000 0.858 26 V N 2.275 122.124 119.914 -0.108 0.000 2.555 26 V HA 0.752 4.851 4.120 -0.035 0.000 0.302 26 V C 0.780 176.760 176.094 -0.190 0.000 1.038 26 V CA 0.684 62.944 62.300 -0.067 0.000 0.887 26 V CB 0.790 32.647 31.823 0.057 0.000 0.991 26 V HN 1.152 nan 8.190 nan 0.000 0.434 27 G N 3.305 111.735 108.800 -0.616 0.000 2.378 27 G HA2 -0.189 3.750 3.960 -0.035 0.000 0.198 27 G HA3 -0.189 3.750 3.960 -0.035 0.000 0.198 27 G C -0.096 174.217 174.900 -0.978 0.000 1.223 27 G CA 0.048 44.345 45.100 -1.339 0.000 1.088 27 G HN 0.465 nan 8.290 nan 0.000 0.530 28 Y N 1.444 121.512 120.300 -0.386 0.000 2.403 28 Y HA 0.121 4.651 4.550 -0.034 0.000 0.291 28 Y C 2.891 178.850 175.900 0.097 0.000 1.143 28 Y CA 2.198 60.340 58.100 0.070 0.000 1.257 28 Y CB -0.247 38.313 38.460 0.166 0.000 0.984 28 Y HN 0.695 nan 8.280 nan 0.000 0.550 29 G N -0.591 108.283 108.800 0.122 0.000 3.088 29 G HA2 0.272 4.211 3.960 -0.035 0.000 0.212 29 G HA3 0.272 4.211 3.960 -0.035 0.000 0.212 29 G C 0.536 175.391 174.900 -0.075 0.000 1.173 29 G CA 0.228 45.370 45.100 0.069 0.000 0.779 29 G HN 0.374 nan 8.290 nan 0.000 0.540 30 A N -0.542 122.216 122.820 -0.104 0.000 2.531 30 A HA 0.497 4.796 4.320 -0.035 0.000 0.236 30 A C 1.708 179.243 177.584 -0.083 0.000 1.062 30 A CA 0.959 52.907 52.037 -0.149 0.000 0.760 30 A CB -0.100 18.834 19.000 -0.110 0.000 0.995 30 A HN 1.577 nan 8.150 nan 0.000 0.501 31 G N 1.514 110.245 108.800 -0.116 0.000 2.195 31 G HA2 -0.211 3.728 3.960 -0.035 0.000 0.246 31 G HA3 -0.211 3.728 3.960 -0.035 0.000 0.246 31 G C 0.456 175.329 174.900 -0.045 0.000 0.984 31 G CA 0.439 45.503 45.100 -0.060 0.000 0.633 31 G HN 1.238 nan 8.290 nan 0.000 0.525 32 T N 1.749 116.263 114.554 -0.066 0.000 2.853 32 T HA 0.438 4.767 4.350 -0.035 0.000 0.298 32 T C 1.567 176.282 174.700 0.026 0.000 0.978 32 T CA 1.100 63.205 62.100 0.009 0.000 1.152 32 T CB 1.163 70.070 68.868 0.066 0.000 0.914 32 T HN 0.786 nan 8.240 nan 0.000 0.539 33 T N -0.106 114.491 114.554 0.072 0.000 2.975 33 T HA 0.462 4.791 4.350 -0.035 0.000 0.257 33 T C 1.487 176.258 174.700 0.119 0.000 1.003 33 T CA 0.291 62.443 62.100 0.086 0.000 0.932 33 T CB -0.048 68.854 68.868 0.056 0.000 1.087 33 T HN 0.900 nan 8.240 nan 0.000 0.512 34 G N 1.567 110.442 108.800 0.126 0.000 2.622 34 G HA2 -0.221 3.718 3.960 -0.035 0.000 0.307 34 G HA3 -0.221 3.718 3.960 -0.035 0.000 0.307 34 G C 1.066 176.014 174.900 0.079 0.000 1.226 34 G CA 0.204 45.371 45.100 0.111 0.000 0.997 34 G HN 1.147 nan 8.290 nan 0.000 0.551 35 G N 0.780 109.610 108.800 0.050 0.000 2.920 35 G HA2 0.497 4.436 3.960 -0.035 0.000 0.208 35 G HA3 0.497 4.436 3.960 -0.035 0.000 0.208 35 G C 1.793 176.714 174.900 0.036 0.000 1.159 35 G CA 1.472 46.585 45.100 0.021 0.000 0.784 35 G HN 2.491 nan 8.290 nan 0.000 0.535 36 G N 1.041 109.873 108.800 0.054 0.000 2.596 36 G HA2 -0.383 3.556 3.960 -0.035 0.000 0.295 36 G HA3 -0.383 3.556 3.960 -0.035 0.000 0.295 36 G C 0.815 175.739 174.900 0.040 0.000 1.240 36 G CA 0.375 45.505 45.100 0.051 0.000 0.985 36 G HN 0.329 nan 8.290 nan 0.000 0.555 37 N N 1.634 120.355 118.700 0.034 0.000 2.370 37 N HA 0.108 4.827 4.740 -0.035 0.000 0.198 37 N C 0.532 176.054 175.510 0.021 0.000 1.156 37 N CA 0.369 53.435 53.050 0.026 0.000 0.839 37 N CB -0.003 38.498 38.487 0.024 0.000 0.989 37 N HN 0.360 nan 8.380 nan 0.000 0.468 38 K N 0.485 120.897 120.400 0.020 0.000 2.436 38 K HA 0.067 4.365 4.320 -0.035 0.000 0.275 38 K C 0.025 176.629 176.600 0.007 0.000 0.999 38 K CA -0.172 56.123 56.287 0.014 0.000 0.980 38 K CB 0.950 33.454 32.500 0.008 0.000 0.919 38 K HN -0.193 nan 8.250 nan 0.000 0.484 39 V N 5.692 125.610 119.914 0.007 0.000 2.493 39 V HA -0.025 4.074 4.120 -0.035 0.000 0.292 39 V C -1.829 174.263 176.094 -0.003 0.000 1.016 39 V CA -1.009 61.294 62.300 0.004 0.000 1.097 39 V CB -0.191 31.636 31.823 0.005 0.000 0.947 39 V HN 0.603 nan 8.190 nan 0.000 0.479 40 P HA 0.090 nan 4.420 nan 0.000 0.265 40 P C -0.558 176.739 177.300 -0.005 0.000 1.193 40 P CA -0.018 63.080 63.100 -0.004 0.000 0.765 40 P CB 0.398 32.100 31.700 0.003 0.000 0.823 41 V N 4.475 124.383 119.914 -0.009 0.000 2.364 41 V HA 0.137 4.236 4.120 -0.035 0.000 0.272 41 V C 0.391 176.490 176.094 0.008 0.000 1.036 41 V CA -0.630 61.667 62.300 -0.005 0.000 0.880 41 V CB 0.356 32.169 31.823 -0.017 0.000 0.991 41 V HN 0.488 nan 8.190 nan 0.000 0.460 42 N N 4.014 122.719 118.700 0.008 0.000 2.452 42 N HA 0.265 4.984 4.740 -0.035 0.000 0.266 42 N C -0.351 175.174 175.510 0.024 0.000 1.175 42 N CA -0.006 53.051 53.050 0.013 0.000 0.945 42 N CB 1.575 40.062 38.487 -0.001 0.000 1.063 42 N HN 0.625 nan 8.380 nan 0.000 0.472 43 V N -0.886 119.061 119.914 0.055 0.000 2.443 43 V HA 0.707 4.806 4.120 -0.035 0.000 0.293 43 V C 0.738 176.901 176.094 0.116 0.000 1.021 43 V CA -0.938 61.414 62.300 0.087 0.000 0.848 43 V CB 1.176 33.065 31.823 0.110 0.000 0.998 43 V HN 0.553 nan 8.190 nan 0.000 0.424 44 A N 3.809 126.669 122.820 0.067 0.000 2.178 44 A HA 0.486 4.785 4.320 -0.035 0.000 0.211 44 A C 1.162 178.846 177.584 0.166 0.000 1.157 44 A CA 1.069 53.122 52.037 0.026 0.000 0.780 44 A CB -0.198 18.803 19.000 0.002 0.000 0.828 44 A HN 1.371 nan 8.150 nan 0.000 0.476 45 T N -6.226 108.465 114.554 0.229 0.000 2.883 45 T HA 0.453 4.782 4.350 -0.035 0.000 0.296 45 T C 0.519 175.270 174.700 0.085 0.000 1.117 45 T CA -0.164 62.087 62.100 0.251 0.000 1.006 45 T CB 0.655 69.599 68.868 0.126 0.000 1.191 45 T HN 0.312 nan 8.240 nan 0.000 0.508 46 F N 1.967 121.731 119.950 -0.311 0.000 2.063 46 F HA -0.165 4.338 4.527 -0.040 0.000 0.298 46 F C 1.941 177.492 175.800 -0.415 0.000 1.105 46 F CA 2.280 59.783 58.000 -0.828 0.000 1.215 46 F CB -0.622 37.956 39.000 -0.704 0.000 0.972 46 F HN 0.754 nan 8.300 nan 0.000 0.483 47 E N 0.453 120.365 120.200 -0.481 0.000 2.106 47 E HA -0.050 4.279 4.350 -0.035 0.000 0.192 47 E C 2.374 178.794 176.600 -0.300 0.000 0.984 47 E CA 1.286 57.390 56.400 -0.494 0.000 0.806 47 E CB -0.718 28.837 29.700 -0.242 0.000 0.750 47 E HN 0.495 nan 8.360 nan 0.000 0.458 48 A N 0.773 123.493 122.820 -0.166 0.000 1.933 48 A HA -0.190 4.109 4.320 -0.035 0.000 0.218 48 A C 2.171 179.694 177.584 -0.103 0.000 1.175 48 A CA 1.605 53.586 52.037 -0.093 0.000 0.628 48 A CB -0.516 18.471 19.000 -0.021 0.000 0.814 48 A HN 0.297 nan 8.150 nan 0.000 0.444 49 M N -1.274 118.246 119.600 -0.133 0.000 2.086 49 M HA -0.218 4.241 4.480 -0.035 0.000 0.261 49 M C 2.364 178.571 176.300 -0.156 0.000 1.067 49 M CA 2.352 57.584 55.300 -0.113 0.000 1.116 49 M CB -0.141 32.385 32.600 -0.123 0.000 1.348 49 M HN 0.462 nan 8.290 nan 0.000 0.407 50 Q N -0.053 119.582 119.800 -0.275 0.000 2.050 50 Q HA -0.179 4.140 4.340 -0.035 0.000 0.202 50 Q C 2.092 177.999 176.000 -0.155 0.000 0.980 50 Q CA 2.538 58.192 55.803 -0.249 0.000 0.840 50 Q CB -0.576 27.916 28.738 -0.411 0.000 0.898 50 Q HN 0.573 nan 8.270 nan 0.000 0.424 51 S N -0.862 114.745 115.700 -0.155 0.000 2.370 51 S HA -0.185 4.264 4.470 -0.035 0.000 0.226 51 S C 1.883 176.454 174.600 -0.048 0.000 1.033 51 S CA 1.462 59.606 58.200 -0.093 0.000 1.011 51 S CB -0.552 62.596 63.200 -0.087 0.000 0.852 51 S HN 0.552 nan 8.310 nan 0.000 0.457 52 A N 0.942 123.734 122.820 -0.047 0.000 1.930 52 A HA 0.066 4.365 4.320 -0.035 0.000 0.217 52 A C 2.106 179.696 177.584 0.010 0.000 1.175 52 A CA 1.348 53.374 52.037 -0.018 0.000 0.627 52 A CB -0.664 18.317 19.000 -0.031 0.000 0.815 52 A HN 0.628 nan 8.150 nan 0.000 0.443 53 I N -0.042 120.526 120.570 -0.003 0.000 2.252 53 I HA -0.218 3.930 4.170 -0.035 0.000 0.245 53 I C 1.754 177.926 176.117 0.092 0.000 1.102 53 I CA 1.385 62.716 61.300 0.052 0.000 1.385 53 I CB -0.395 37.614 38.000 0.015 0.000 1.064 53 I HN 0.213 nan 8.210 nan 0.000 0.414 54 D N 0.446 120.861 120.400 0.026 0.000 2.144 54 D HA -0.132 4.487 4.640 -0.035 0.000 0.199 54 D C 2.352 178.673 176.300 0.035 0.000 0.984 54 D CA 1.298 55.308 54.000 0.016 0.000 0.834 54 D CB -0.170 40.618 40.800 -0.021 0.000 0.955 54 D HN 0.186 nan 8.370 nan 0.000 0.465 55 S N -0.421 115.308 115.700 0.049 0.000 2.436 55 S HA -0.101 4.348 4.470 -0.035 0.000 0.228 55 S C 0.643 175.305 174.600 0.104 0.000 1.014 55 S CA -0.208 58.025 58.200 0.054 0.000 0.950 55 S CB -0.173 63.052 63.200 0.042 0.000 0.784 55 S HN 0.303 nan 8.310 nan 0.000 0.504 56 Y N 3.509 123.803 120.300 -0.011 0.000 2.610 56 Y HA 0.057 4.585 4.550 -0.037 0.000 0.332 56 Y C 1.581 177.481 175.900 -0.000 0.000 1.201 56 Y CA -0.553 57.545 58.100 -0.003 0.000 1.465 56 Y CB 0.457 38.917 38.460 -0.000 0.000 1.283 56 Y HN 0.142 nan 8.280 nan 0.000 0.563 57 S N 2.809 118.284 115.700 -0.375 0.000 2.419 57 S HA 0.040 4.489 4.470 -0.035 0.000 0.233 57 S C 1.566 175.846 174.600 -0.533 0.000 1.016 57 S CA 0.877 58.854 58.200 -0.372 0.000 0.974 57 S CB -0.543 62.513 63.200 -0.240 0.000 0.786 57 S HN 1.698 nan 8.310 nan 0.000 0.492 58 G N 0.176 108.295 108.800 -1.135 0.000 2.255 58 G HA2 -0.089 3.850 3.960 -0.035 0.000 0.196 58 G HA3 -0.089 3.850 3.960 -0.035 0.000 0.196 58 G C 0.101 174.729 174.900 -0.453 0.000 0.998 58 G CA 0.160 44.851 45.100 -0.681 0.000 0.656 58 G HN 1.684 nan 8.290 nan 0.000 0.490 59 S N -2.026 113.391 115.700 -0.472 0.000 2.588 59 S HA 0.800 5.249 4.470 -0.035 0.000 0.269 59 S C 0.842 175.480 174.600 0.063 0.000 1.157 59 S CA 0.766 58.935 58.200 -0.053 0.000 0.824 59 S CB 1.518 64.706 63.200 -0.021 0.000 1.126 59 S HN 2.149 nan 8.310 nan 0.000 0.464 60 G N -0.268 108.623 108.800 0.152 0.000 2.284 60 G HA2 0.391 4.330 3.960 -0.035 0.000 0.216 60 G HA3 0.391 4.330 3.960 -0.035 0.000 0.216 60 G C 1.096 176.105 174.900 0.182 0.000 1.009 60 G CA 0.354 45.541 45.100 0.146 0.000 0.625 60 G HN 2.755 nan 8.290 nan 0.000 0.501 61 G N -1.133 107.840 108.800 0.288 0.000 2.957 61 G HA2 0.493 4.432 3.960 -0.035 0.000 0.636 61 G HA3 0.493 4.432 3.960 -0.035 0.000 0.636 61 G C -1.239 173.643 174.900 -0.031 0.000 1.401 61 G CA -0.006 45.174 45.100 0.133 0.000 0.941 61 G HN 1.734 nan 8.290 nan 0.000 0.610 62 L N 2.594 123.649 121.223 -0.279 0.000 2.470 62 L HA 0.837 5.156 4.340 -0.035 0.000 0.268 62 L C -0.866 175.869 176.870 -0.224 0.000 0.964 62 L CA -0.868 53.707 54.840 -0.441 0.000 0.839 62 L CB 2.357 43.754 42.059 -1.104 0.000 1.276 62 L HN 0.702 nan 8.230 nan 0.000 0.403 63 V N 6.298 126.135 119.914 -0.129 0.000 2.409 63 V HA 0.499 4.598 4.120 -0.035 0.000 0.291 63 V C -0.292 175.774 176.094 -0.047 0.000 1.020 63 V CA -0.454 61.809 62.300 -0.062 0.000 0.848 63 V CB 1.574 33.383 31.823 -0.023 0.000 0.990 63 V HN 0.607 nan 8.190 nan 0.000 0.430 64 L N 4.840 126.048 121.223 -0.024 0.000 2.305 64 L HA 0.524 4.843 4.340 -0.035 0.000 0.284 64 L C 0.346 177.249 176.870 0.056 0.000 1.013 64 L CA -0.195 54.651 54.840 0.011 0.000 0.819 64 L CB 1.284 43.353 42.059 0.015 0.000 1.227 64 L HN 0.649 nan 8.230 nan 0.000 0.417 65 N N 2.985 121.720 118.700 0.059 0.000 2.500 65 N HA 0.072 4.791 4.740 -0.035 0.000 0.236 65 N C -1.212 174.371 175.510 0.121 0.000 1.022 65 N CA -0.529 52.564 53.050 0.072 0.000 0.935 65 N CB 0.682 39.187 38.487 0.030 0.000 1.147 65 N HN 0.474 nan 8.380 nan 0.000 0.512 66 Y N 3.953 124.283 120.300 0.050 0.000 2.436 66 Y HA 0.098 4.630 4.550 -0.031 0.000 0.343 66 Y C 1.235 177.180 175.900 0.075 0.000 1.008 66 Y CA 0.144 58.296 58.100 0.088 0.000 1.241 66 Y CB 0.829 39.376 38.460 0.145 0.000 1.153 66 Y HN 0.512 nan 8.280 nan 0.000 0.521 67 T N 1.219 115.446 114.554 -0.544 0.000 3.010 67 T HA 0.315 4.644 4.350 -0.035 0.000 0.257 67 T C 0.895 175.257 174.700 -0.565 0.000 1.020 67 T CA 0.169 62.013 62.100 -0.426 0.000 0.938 67 T CB -0.346 68.409 68.868 -0.189 0.000 1.049 67 T HN 0.780 nan 8.240 nan 0.000 0.522 68 G N 1.424 109.593 108.800 -1.052 0.000 2.432 68 G HA2 0.407 4.346 3.960 -0.035 0.000 0.239 68 G HA3 0.407 4.346 3.960 -0.035 0.000 0.239 68 G C -0.569 174.184 174.900 -0.245 0.000 1.291 68 G CA -0.678 44.131 45.100 -0.486 0.000 0.863 68 G HN 0.470 nan 8.290 nan 0.000 0.560 69 K N 2.136 122.514 120.400 -0.037 0.000 2.679 69 K HA 0.142 4.441 4.320 -0.035 0.000 0.188 69 K C -0.820 175.789 176.600 0.015 0.000 1.055 69 K CA -0.525 55.765 56.287 0.005 0.000 1.006 69 K CB 1.099 33.581 32.500 -0.031 0.000 1.317 69 K HN 0.448 nan 8.250 nan 0.000 0.584 70 F N 2.549 122.431 119.950 -0.114 0.000 2.578 70 F HA -0.015 4.494 4.527 -0.030 0.000 0.381 70 F C 0.609 176.156 175.800 -0.423 0.000 1.069 70 F CA -0.062 57.776 58.000 -0.269 0.000 1.231 70 F CB 0.416 39.182 39.000 -0.390 0.000 1.086 70 F HN 0.368 nan 8.300 nan 0.000 0.564 71 D N 6.010 125.877 120.400 -0.887 0.000 2.365 71 D HA 0.064 4.683 4.640 -0.035 0.000 0.237 71 D C 0.545 176.439 176.300 -0.677 0.000 1.190 71 D CA -0.069 53.584 54.000 -0.579 0.000 0.867 71 D CB 0.148 40.720 40.800 -0.379 0.000 1.050 71 D HN 0.425 nan 8.370 nan 0.000 0.491 72 F N 1.903 121.863 119.950 0.016 0.000 2.451 72 F HA 0.108 4.612 4.527 -0.038 0.000 0.299 72 F C 2.549 178.423 175.800 0.123 0.000 1.101 72 F CA 0.691 58.839 58.000 0.246 0.000 1.436 72 F CB -0.233 39.002 39.000 0.391 0.000 1.074 72 F HN 0.541 nan 8.300 nan 0.000 0.553 73 G N -0.437 108.463 108.800 0.167 0.000 2.498 73 G HA2 -0.240 3.699 3.960 -0.035 0.000 0.219 73 G HA3 -0.240 3.699 3.960 -0.035 0.000 0.219 73 G C 1.690 176.617 174.900 0.044 0.000 1.119 73 G CA 1.335 46.493 45.100 0.097 0.000 0.766 73 G HN 0.419 nan 8.290 nan 0.000 0.552 74 T N -1.004 113.529 114.554 -0.035 0.000 3.035 74 T HA 0.166 4.495 4.350 -0.035 0.000 0.268 74 T C 1.124 175.865 174.700 0.068 0.000 1.109 74 T CA 0.054 62.129 62.100 -0.043 0.000 1.119 74 T CB -0.174 68.580 68.868 -0.189 0.000 0.900 74 T HN 0.170 nan 8.240 nan 0.000 0.503 75 I N 1.718 122.385 120.570 0.161 0.000 2.269 75 I HA 0.307 4.455 4.170 -0.035 0.000 0.293 75 I C 0.827 177.033 176.117 0.148 0.000 1.106 75 I CA -0.636 60.781 61.300 0.195 0.000 1.248 75 I CB 1.158 39.336 38.000 0.296 0.000 1.444 75 I HN -0.055 nan 8.210 nan 0.000 0.497 76 K N 2.169 122.632 120.400 0.104 0.000 2.400 76 K HA 0.046 4.345 4.320 -0.035 0.000 0.194 76 K C -0.061 176.589 176.600 0.084 0.000 1.033 76 K CA 0.481 56.818 56.287 0.082 0.000 1.021 76 K CB 0.065 32.598 32.500 0.056 0.000 0.808 76 K HN 0.397 nan 8.250 nan 0.000 0.505 77 D N -0.692 119.765 120.400 0.095 0.000 2.575 77 D HA 0.094 4.713 4.640 -0.035 0.000 0.250 77 D C 0.603 176.980 176.300 0.128 0.000 1.279 77 D CA -0.371 53.686 54.000 0.095 0.000 0.925 77 D CB 1.500 42.339 40.800 0.065 0.000 1.261 77 D HN -0.279 nan 8.370 nan 0.000 0.567 78 V N 2.300 122.311 119.914 0.162 0.000 2.469 78 V HA -0.237 3.862 4.120 -0.035 0.000 0.251 78 V C 2.002 178.231 176.094 0.226 0.000 1.064 78 V CA 1.464 63.910 62.300 0.245 0.000 1.066 78 V CB -0.264 31.710 31.823 0.252 0.000 0.667 78 V HN 0.750 nan 8.190 nan 0.000 0.461 79 c N 0.002 118.702 118.600 0.166 0.000 2.576 79 c HA 0.314 4.863 4.570 -0.035 0.000 0.267 79 c C 2.633 176.775 174.090 0.087 0.000 1.364 79 c CA 0.087 56.532 56.329 0.194 0.000 1.723 79 c CB -1.469 41.164 42.510 0.206 0.000 1.778 79 c HN 0.606 nan 8.230 nan 0.000 0.572 80 A N 0.024 122.849 122.820 0.007 0.000 2.067 80 A HA -0.088 4.211 4.320 -0.035 0.000 0.217 80 A C 2.186 179.651 177.584 -0.198 0.000 1.156 80 A CA 1.075 53.045 52.037 -0.111 0.000 0.683 80 A CB -0.206 18.770 19.000 -0.040 0.000 0.808 80 A HN 0.550 nan 8.150 nan 0.000 0.455 81 Q N -0.203 119.527 119.800 -0.117 0.000 2.046 81 Q HA -0.164 4.155 4.340 -0.035 0.000 0.200 81 Q C 2.144 178.017 176.000 -0.211 0.000 0.975 81 Q CA 1.565 57.292 55.803 -0.128 0.000 0.836 81 Q CB -0.709 28.007 28.738 -0.036 0.000 0.896 81 Q HN 1.069 nan 8.270 nan 0.000 0.428 82 W N 1.778 122.882 121.300 -0.328 0.000 2.392 82 W HA -0.092 4.540 4.660 -0.047 0.000 0.279 82 W C 0.849 177.268 176.519 -0.166 0.000 1.225 82 W CA 0.778 57.946 57.345 -0.295 0.000 1.233 82 W CB -0.434 28.826 29.460 -0.333 0.000 1.122 82 W HN 0.098 nan 8.180 nan 0.000 0.561 83 K N 0.744 120.579 120.400 -0.942 0.000 2.296 83 K HA 0.081 4.380 4.320 -0.035 0.000 0.200 83 K C 1.042 177.398 176.600 -0.408 0.000 1.048 83 K CA 0.467 56.203 56.287 -0.918 0.000 0.966 83 K CB -0.093 31.806 32.500 -1.002 0.000 0.754 83 K HN 0.128 nan 8.250 nan 0.000 0.466 84 L N 2.497 123.549 121.223 -0.284 0.000 2.379 84 L HA 0.280 4.599 4.340 -0.035 0.000 0.269 84 L C -2.159 174.645 176.870 -0.111 0.000 1.084 84 L CA -2.606 52.133 54.840 -0.168 0.000 0.802 84 L CB 0.478 42.457 42.059 -0.133 0.000 1.175 84 L HN -0.115 nan 8.230 nan 0.000 0.448 85 P HA 0.066 nan 4.420 nan 0.000 0.269 85 P C -0.748 176.516 177.300 -0.060 0.000 1.209 85 P CA -0.359 62.709 63.100 -0.054 0.000 0.776 85 P CB 0.681 32.359 31.700 -0.038 0.000 0.876 86 A N 3.533 126.327 122.820 -0.044 0.000 2.445 86 A HA 0.175 4.474 4.320 -0.035 0.000 0.242 86 A C 0.187 177.712 177.584 -0.099 0.000 1.075 86 A CA 0.095 52.099 52.037 -0.055 0.000 0.777 86 A CB -0.270 18.719 19.000 -0.019 0.000 1.013 86 A HN 0.468 nan 8.150 nan 0.000 0.493 87 K N 1.335 121.622 120.400 -0.189 0.000 2.449 87 K HA 0.508 4.807 4.320 -0.035 0.000 0.257 87 K C -1.255 175.165 176.600 -0.301 0.000 0.989 87 K CA -0.024 55.989 56.287 -0.457 0.000 0.916 87 K CB 1.798 33.864 32.500 -0.724 0.000 1.136 87 K HN 0.640 nan 8.250 nan 0.000 0.439 88 T N 1.411 115.957 114.554 -0.015 0.000 3.011 88 T HA 0.210 4.539 4.350 -0.035 0.000 0.303 88 T C -0.461 174.475 174.700 0.393 0.000 0.997 88 T CA -0.690 61.524 62.100 0.191 0.000 1.007 88 T CB 1.401 70.332 68.868 0.105 0.000 1.017 88 T HN 0.094 nan 8.240 nan 0.000 0.443 89 V N 4.691 124.820 119.914 0.359 0.000 2.555 89 V HA 0.267 4.366 4.120 -0.035 0.000 0.286 89 V C 0.128 176.281 176.094 0.097 0.000 1.044 89 V CA -0.361 62.042 62.300 0.171 0.000 1.026 89 V CB 0.983 32.868 31.823 0.104 0.000 0.981 89 V HN 0.758 nan 8.190 nan 0.000 0.480 90 Q N 5.194 125.018 119.800 0.039 0.000 2.333 90 Q HA 0.550 4.869 4.340 -0.035 0.000 0.265 90 Q C -0.991 175.021 176.000 0.019 0.000 0.989 90 Q CA -0.456 55.365 55.803 0.031 0.000 0.842 90 Q CB 2.599 31.350 28.738 0.022 0.000 1.262 90 Q HN 0.630 nan 8.270 nan 0.000 0.451 91 I N 2.581 123.167 120.570 0.027 0.000 2.307 91 I HA 0.272 4.421 4.170 -0.035 0.000 0.287 91 I C -0.080 176.049 176.117 0.020 0.000 1.054 91 I CA -0.293 61.026 61.300 0.032 0.000 1.218 91 I CB 0.732 38.756 38.000 0.039 0.000 1.398 91 I HN 0.307 nan 8.210 nan 0.000 0.475 92 K N 5.706 126.117 120.400 0.018 0.000 2.413 92 K HA 0.361 4.660 4.320 -0.035 0.000 0.257 92 K C -0.059 176.541 176.600 -0.000 0.000 0.946 92 K CA -0.489 55.800 56.287 0.003 0.000 0.823 92 K CB 0.763 33.264 32.500 0.001 0.000 1.109 92 K HN 0.461 nan 8.250 nan 0.000 0.427 93 N N 2.302 120.992 118.700 -0.017 0.000 2.721 93 N HA -0.196 4.523 4.740 -0.035 0.000 0.249 93 N C -1.719 173.787 175.510 -0.007 0.000 1.072 93 N CA 1.275 54.314 53.050 -0.018 0.000 0.710 93 N CB -0.565 37.916 38.487 -0.010 0.000 0.993 93 N HN 0.592 nan 8.380 nan 0.000 0.547 94 K N -0.535 119.874 120.400 0.014 0.000 2.426 94 K HA 0.674 4.973 4.320 -0.035 0.000 0.251 94 K C -0.692 175.973 176.600 0.109 0.000 0.941 94 K CA -0.723 55.599 56.287 0.059 0.000 0.808 94 K CB 2.186 34.763 32.500 0.127 0.000 1.265 94 K HN -0.046 nan 8.250 nan 0.000 0.432 95 S N 0.717 116.517 115.700 0.166 0.000 2.671 95 S HA 0.339 4.788 4.470 -0.035 0.000 0.299 95 S C -1.277 173.479 174.600 0.261 0.000 1.116 95 S CA -0.756 57.553 58.200 0.181 0.000 0.912 95 S CB 1.182 64.483 63.200 0.167 0.000 1.130 95 S HN 0.778 nan 8.310 nan 0.000 0.501 96 D N 0.324 120.837 120.400 0.189 0.000 2.760 96 D HA -0.109 4.510 4.640 -0.035 0.000 0.244 96 D C -1.071 175.293 176.300 0.107 0.000 1.123 96 D CA 0.475 54.572 54.000 0.162 0.000 0.719 96 D CB -1.535 39.377 40.800 0.187 0.000 1.045 96 D HN 0.202 nan 8.370 nan 0.000 0.426 97 V N 0.487 120.443 119.914 0.070 0.000 2.540 97 V HA 0.504 4.603 4.120 -0.035 0.000 0.302 97 V C 0.533 176.636 176.094 0.015 0.000 1.035 97 V CA -0.420 61.870 62.300 -0.016 0.000 0.873 97 V CB 2.434 34.252 31.823 -0.010 0.000 0.992 97 V HN 0.148 nan 8.190 nan 0.000 0.428 98 T N 5.999 120.546 114.554 -0.011 0.000 2.770 98 T HA 0.621 4.950 4.350 -0.035 0.000 0.283 98 T C -0.277 174.425 174.700 0.004 0.000 0.988 98 T CA -0.101 62.009 62.100 0.017 0.000 0.957 98 T CB 0.758 69.644 68.868 0.030 0.000 0.930 98 T HN 0.397 nan 8.240 nan 0.000 0.443 99 I N 4.042 124.621 120.570 0.015 0.000 2.328 99 I HA 0.384 4.533 4.170 -0.035 0.000 0.287 99 I C 0.122 176.255 176.117 0.027 0.000 1.012 99 I CA -0.556 60.761 61.300 0.028 0.000 1.195 99 I CB 0.882 38.901 38.000 0.032 0.000 1.350 99 I HN 0.318 nan 8.210 nan 0.000 0.464 100 K N 4.767 125.198 120.400 0.052 0.000 2.463 100 K HA 0.459 4.758 4.320 -0.035 0.000 0.255 100 K C -0.053 176.608 176.600 0.103 0.000 0.942 100 K CA -0.629 55.683 56.287 0.043 0.000 0.814 100 K CB 2.331 34.842 32.500 0.018 0.000 1.122 100 K HN 0.717 nan 8.250 nan 0.000 0.425 101 G N 1.525 110.392 108.800 0.112 0.000 2.406 101 G HA2 0.391 4.330 3.960 -0.035 0.000 0.251 101 G HA3 0.391 4.330 3.960 -0.035 0.000 0.251 101 G C 0.030 174.984 174.900 0.091 0.000 1.271 101 G CA -0.400 44.810 45.100 0.182 0.000 0.859 101 G HN 0.651 nan 8.290 nan 0.000 0.540 102 A N 2.465 125.323 122.820 0.064 0.000 2.406 102 A HA 0.356 4.655 4.320 -0.035 0.000 0.243 102 A C 0.812 178.405 177.584 0.015 0.000 1.082 102 A CA -0.379 51.666 52.037 0.012 0.000 0.786 102 A CB 0.132 19.115 19.000 -0.027 0.000 1.029 102 A HN 0.853 nan 8.150 nan 0.000 0.495 103 N N -0.067 118.634 118.700 0.001 0.000 2.411 103 N HA 0.333 5.052 4.740 -0.035 0.000 0.261 103 N C 1.176 176.693 175.510 0.012 0.000 1.248 103 N CA 1.793 54.846 53.050 0.006 0.000 0.885 103 N CB 0.216 38.698 38.487 -0.008 0.000 1.062 103 N HN 1.383 nan 8.380 nan 0.000 0.471 104 G N 1.469 110.290 108.800 0.035 0.000 2.199 104 G HA2 -0.303 3.636 3.960 -0.035 0.000 0.254 104 G HA3 -0.303 3.636 3.960 -0.035 0.000 0.254 104 G C 0.139 175.073 174.900 0.056 0.000 0.982 104 G CA 0.401 45.527 45.100 0.043 0.000 0.632 104 G HN 1.046 nan 8.290 nan 0.000 0.529 105 S N -0.104 115.628 115.700 0.054 0.000 2.576 105 S HA 0.780 5.229 4.470 -0.035 0.000 0.276 105 S C 0.151 174.871 174.600 0.199 0.000 1.339 105 S CA 0.738 58.974 58.200 0.061 0.000 1.039 105 S CB 2.098 65.309 63.200 0.017 0.000 0.902 105 S HN 2.047 nan 8.310 nan 0.000 0.516 106 A N 1.151 124.128 122.820 0.262 0.000 2.488 106 A HA 0.831 5.130 4.320 -0.035 0.000 0.298 106 A C -0.511 177.246 177.584 0.289 0.000 1.044 106 A CA -0.504 51.718 52.037 0.308 0.000 0.693 106 A CB 1.344 20.520 19.000 0.294 0.000 1.272 106 A HN 1.700 nan 8.150 nan 0.000 0.402 107 A N 1.166 124.012 122.820 0.042 0.000 2.355 107 A HA 0.678 4.977 4.320 -0.035 0.000 0.317 107 A C -0.185 177.102 177.584 -0.496 0.000 1.094 107 A CA -0.585 51.186 52.037 -0.443 0.000 0.764 107 A CB 0.897 19.087 19.000 -1.348 0.000 1.230 107 A HN 0.858 nan 8.150 nan 0.000 0.448 108 N N 1.057 119.358 118.700 -0.665 0.000 2.453 108 N HA 0.389 5.108 4.740 -0.035 0.000 0.270 108 N C -1.056 174.204 175.510 -0.415 0.000 1.195 108 N CA -0.184 52.411 53.050 -0.758 0.000 0.902 108 N CB -0.353 37.102 38.487 -1.720 0.000 1.186 108 N HN 0.542 nan 8.380 nan 0.000 0.510 109 F N -2.629 117.108 119.950 -0.355 0.000 2.613 109 F HA 0.860 5.363 4.527 -0.041 0.000 0.310 109 F C 0.410 176.083 175.800 -0.210 0.000 1.085 109 F CA -1.428 56.365 58.000 -0.346 0.000 0.945 109 F CB 0.560 39.291 39.000 -0.449 0.000 1.298 109 F HN -0.141 nan 8.300 nan 0.000 0.455 110 G N 1.178 110.003 108.800 0.041 0.000 2.531 110 G HA2 0.718 4.657 3.960 -0.035 0.000 0.313 110 G HA3 0.718 4.657 3.960 -0.035 0.000 0.313 110 G C -1.386 173.607 174.900 0.154 0.000 1.238 110 G CA -1.042 44.072 45.100 0.023 0.000 0.994 110 G HN 0.769 nan 8.290 nan 0.000 0.493 111 I N -0.473 120.146 120.570 0.081 0.000 2.582 111 I HA 0.483 4.631 4.170 -0.035 0.000 0.292 111 I C -0.141 176.012 176.117 0.060 0.000 1.066 111 I CA -0.685 60.673 61.300 0.096 0.000 1.053 111 I CB 2.594 40.635 38.000 0.068 0.000 1.241 111 I HN 0.324 nan 8.210 nan 0.000 0.421 112 R N 4.733 125.269 120.500 0.061 0.000 2.513 112 R HA 0.739 5.058 4.340 -0.035 0.000 0.301 112 R C -1.838 174.481 176.300 0.032 0.000 0.968 112 R CA -0.568 55.557 56.100 0.042 0.000 0.872 112 R CB 2.122 32.447 30.300 0.042 0.000 1.177 112 R HN 0.439 nan 8.270 nan 0.000 0.444 113 V N 5.107 125.035 119.914 0.022 0.000 2.378 113 V HA 0.486 4.585 4.120 -0.035 0.000 0.288 113 V C -0.641 175.452 176.094 -0.003 0.000 1.016 113 V CA -0.671 61.635 62.300 0.010 0.000 0.840 113 V CB 1.523 33.352 31.823 0.010 0.000 0.994 113 V HN 0.523 nan 8.190 nan 0.000 0.431 114 V N 5.085 124.991 119.914 -0.013 0.000 2.841 114 V HA 0.973 5.072 4.120 -0.035 0.000 0.310 114 V C 0.437 176.510 176.094 -0.035 0.000 1.090 114 V CA 0.758 63.048 62.300 -0.018 0.000 0.930 114 V CB 1.410 33.228 31.823 -0.007 0.000 1.014 114 V HN 1.477 nan 8.190 nan 0.000 0.425 115 G N 5.388 114.169 108.800 -0.033 0.000 2.512 115 G HA2 -0.277 3.662 3.960 -0.035 0.000 0.254 115 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.254 115 G C 0.118 174.969 174.900 -0.081 0.000 1.199 115 G CA 0.404 45.484 45.100 -0.032 0.000 0.941 115 G HN 1.453 nan 8.290 nan 0.000 0.569 116 N N 2.191 120.854 118.700 -0.061 0.000 2.971 116 N HA 0.525 5.244 4.740 -0.035 0.000 0.294 116 N C 0.063 175.427 175.510 -0.242 0.000 1.210 116 N CA 1.082 54.082 53.050 -0.084 0.000 1.157 116 N CB -0.737 37.780 38.487 0.050 0.000 1.450 116 N HN 1.292 nan 8.380 nan 0.000 0.527 117 A N 3.025 125.530 122.820 -0.525 0.000 2.357 117 A HA 0.544 4.843 4.320 -0.035 0.000 0.295 117 A C -1.099 176.131 177.584 -0.590 0.000 1.121 117 A CA -0.714 51.094 52.037 -0.380 0.000 0.742 117 A CB 0.934 19.839 19.000 -0.158 0.000 1.181 117 A HN 0.588 nan 8.150 nan 0.000 0.454 118 H N 1.122 120.219 119.070 0.045 0.000 2.865 118 H HA 0.426 4.963 4.556 -0.032 0.000 0.372 118 H C -0.282 175.080 175.328 0.056 0.000 1.173 118 H CA -0.468 55.601 56.048 0.035 0.000 1.147 118 H CB 1.623 31.401 29.762 0.027 0.000 1.805 118 H HN 0.872 nan 8.280 nan 0.000 0.553 119 N N 0.634 119.441 118.700 0.179 0.000 2.663 119 N HA -0.170 4.549 4.740 -0.035 0.000 0.263 119 N C -1.911 173.676 175.510 0.127 0.000 1.109 119 N CA 0.294 53.426 53.050 0.138 0.000 0.701 119 N CB -1.112 37.451 38.487 0.127 0.000 0.879 119 N HN 0.353 nan 8.380 nan 0.000 0.550 120 V N 3.483 123.472 119.914 0.125 0.000 2.588 120 V HA 0.581 4.680 4.120 -0.035 0.000 0.304 120 V C 0.619 176.800 176.094 0.145 0.000 1.042 120 V CA -0.687 61.679 62.300 0.110 0.000 0.877 120 V CB 1.880 33.749 31.823 0.076 0.000 0.996 120 V HN 0.285 nan 8.190 nan 0.000 0.425 121 I N 5.477 126.126 120.570 0.132 0.000 2.378 121 I HA 0.531 4.680 4.170 -0.035 0.000 0.291 121 I C -0.801 175.336 176.117 0.033 0.000 0.992 121 I CA -0.445 60.935 61.300 0.135 0.000 1.154 121 I CB 1.889 40.002 38.000 0.188 0.000 1.315 121 I HN 0.435 nan 8.210 nan 0.000 0.448 122 I N 6.267 126.820 120.570 -0.028 0.000 2.382 122 I HA 0.401 4.550 4.170 -0.035 0.000 0.286 122 I C -0.488 175.542 176.117 -0.145 0.000 1.002 122 I CA -0.277 60.987 61.300 -0.059 0.000 1.135 122 I CB 1.558 39.535 38.000 -0.038 0.000 1.288 122 I HN 0.571 nan 8.210 nan 0.000 0.448 123 Q N 4.696 124.422 119.800 -0.123 0.000 2.345 123 Q HA 0.330 4.649 4.340 -0.035 0.000 0.275 123 Q C -0.149 175.807 176.000 -0.074 0.000 1.063 123 Q CA -0.613 55.090 55.803 -0.168 0.000 0.819 123 Q CB 1.687 30.282 28.738 -0.237 0.000 1.356 123 Q HN 0.581 nan 8.270 nan 0.000 0.418 124 N N 1.493 120.164 118.700 -0.048 0.000 2.714 124 N HA -0.159 4.560 4.740 -0.035 0.000 0.250 124 N C -1.209 174.324 175.510 0.039 0.000 1.117 124 N CA 1.025 54.077 53.050 0.003 0.000 0.719 124 N CB -0.216 38.261 38.487 -0.018 0.000 1.081 124 N HN 0.493 nan 8.380 nan 0.000 0.557 125 M N 0.197 119.807 119.600 0.016 0.000 2.233 125 M HA 0.254 4.713 4.480 -0.035 0.000 0.355 125 M C 0.230 176.546 176.300 0.027 0.000 1.191 125 M CA 0.081 55.391 55.300 0.017 0.000 1.101 125 M CB 1.028 33.589 32.600 -0.065 0.000 1.592 125 M HN -0.016 nan 8.290 nan 0.000 0.461 126 T N 5.025 119.627 114.554 0.080 0.000 2.770 126 T HA 0.643 4.972 4.350 -0.035 0.000 0.297 126 T C 0.055 174.802 174.700 0.079 0.000 0.997 126 T CA -0.308 61.874 62.100 0.137 0.000 0.949 126 T CB 0.309 69.343 68.868 0.277 0.000 0.941 126 T HN 0.441 nan 8.240 nan 0.000 0.457 127 I N 3.032 123.555 120.570 -0.078 0.000 2.411 127 I HA 0.612 4.761 4.170 -0.035 0.000 0.284 127 I C 0.553 176.364 176.117 -0.511 0.000 1.012 127 I CA -0.632 60.522 61.300 -0.244 0.000 1.119 127 I CB 1.704 39.539 38.000 -0.274 0.000 1.261 127 I HN 0.681 nan 8.210 nan 0.000 0.448 128 G N 5.429 113.872 108.800 -0.596 0.000 2.620 128 G HA2 0.618 4.557 3.960 -0.035 0.000 0.301 128 G HA3 0.618 4.557 3.960 -0.035 0.000 0.301 128 G C -0.249 174.257 174.900 -0.655 0.000 1.347 128 G CA -0.813 43.419 45.100 -1.447 0.000 0.971 128 G HN 0.636 nan 8.290 nan 0.000 0.488 129 L N 0.325 121.127 121.223 -0.701 0.000 3.762 129 L HA -0.190 4.129 4.340 -0.035 0.000 0.460 129 L C 0.279 177.189 176.870 0.068 0.000 1.255 129 L CA -0.127 54.565 54.840 -0.248 0.000 0.783 129 L CB -1.409 40.635 42.059 -0.025 0.000 1.600 129 L HN 0.398 nan 8.230 nan 0.000 0.862 130 L N 0.246 121.506 121.223 0.061 0.000 2.439 130 L HA 0.164 4.483 4.340 -0.035 0.000 0.269 130 L C 1.095 178.042 176.870 0.129 0.000 1.179 130 L CA -0.106 54.764 54.840 0.051 0.000 0.828 130 L CB 0.433 42.498 42.059 0.010 0.000 1.106 130 L HN 0.330 nan 8.230 nan 0.000 0.467 131 Q N 0.944 120.744 119.800 0.001 0.000 2.354 131 Q HA 0.355 4.674 4.340 -0.035 0.000 0.244 131 Q C 0.860 176.839 176.000 -0.035 0.000 0.969 131 Q CA 0.543 56.323 55.803 -0.038 0.000 0.885 131 Q CB 0.981 29.674 28.738 -0.074 0.000 1.241 131 Q HN 0.931 nan 8.270 nan 0.000 0.461 132 G N -0.028 108.744 108.800 -0.048 0.000 2.336 132 G HA2 -0.110 3.829 3.960 -0.035 0.000 0.194 132 G HA3 -0.110 3.829 3.960 -0.035 0.000 0.194 132 G C 0.621 175.531 174.900 0.016 0.000 0.999 132 G CA -0.133 44.956 45.100 -0.018 0.000 0.669 132 G HN 1.231 nan 8.290 nan 0.000 0.482 133 G N 0.619 109.415 108.800 -0.007 0.000 2.602 133 G HA2 -0.413 3.526 3.960 -0.035 0.000 0.310 133 G HA3 -0.413 3.526 3.960 -0.035 0.000 0.310 133 G C 0.870 175.773 174.900 0.005 0.000 1.183 133 G CA 1.407 46.508 45.100 0.001 0.000 0.979 133 G HN 1.256 nan 8.290 nan 0.000 0.545 134 E N 0.565 120.777 120.200 0.019 0.000 2.265 134 E HA -0.087 4.242 4.350 -0.035 0.000 0.196 134 E C 1.330 177.950 176.600 0.033 0.000 0.996 134 E CA 1.275 57.688 56.400 0.021 0.000 0.832 134 E CB -0.096 29.614 29.700 0.017 0.000 0.756 134 E HN 0.496 nan 8.360 nan 0.000 0.491 135 D N -0.465 119.954 120.400 0.032 0.000 2.339 135 D HA 0.040 4.659 4.640 -0.035 0.000 0.217 135 D C 0.056 176.376 176.300 0.034 0.000 1.050 135 D CA 0.183 54.201 54.000 0.029 0.000 0.856 135 D CB 0.606 41.418 40.800 0.020 0.000 0.922 135 D HN 0.082 nan 8.370 nan 0.000 0.518 136 A N 2.088 124.937 122.820 0.047 0.000 3.074 136 A HA 0.119 4.418 4.320 -0.035 0.000 0.251 136 A C -0.269 177.372 177.584 0.095 0.000 1.695 136 A CA -0.588 51.491 52.037 0.069 0.000 1.343 136 A CB -0.808 18.258 19.000 0.110 0.000 1.078 136 A HN -0.040 nan 8.150 nan 0.000 0.644 137 D N 0.020 120.462 120.400 0.070 0.000 2.390 137 D HA 0.237 4.856 4.640 -0.035 0.000 0.249 137 D C 0.740 177.068 176.300 0.048 0.000 1.144 137 D CA 0.101 54.145 54.000 0.073 0.000 0.880 137 D CB 0.929 41.762 40.800 0.055 0.000 1.182 137 D HN 0.046 nan 8.370 nan 0.000 0.451 138 S N 1.527 117.252 115.700 0.041 0.000 2.327 138 S HA 0.151 4.600 4.470 -0.035 0.000 0.213 138 S C 0.875 175.452 174.600 -0.039 0.000 1.032 138 S CA 0.267 58.449 58.200 -0.031 0.000 0.960 138 S CB -0.053 63.090 63.200 -0.094 0.000 0.900 138 S HN 0.525 nan 8.310 nan 0.000 0.469 139 I N 1.082 121.635 120.570 -0.029 0.000 2.468 139 I HA 0.359 4.508 4.170 -0.035 0.000 0.284 139 I C -0.845 175.282 176.117 0.017 0.000 1.038 139 I CA -0.184 61.108 61.300 -0.012 0.000 1.083 139 I CB 1.999 39.981 38.000 -0.030 0.000 1.223 139 I HN 0.063 nan 8.210 nan 0.000 0.443 140 S N 7.684 123.400 115.700 0.028 0.000 2.561 140 S HA 0.741 5.190 4.470 -0.035 0.000 0.303 140 S C -0.969 173.652 174.600 0.036 0.000 1.110 140 S CA -0.530 57.693 58.200 0.038 0.000 1.034 140 S CB 0.868 64.091 63.200 0.038 0.000 1.010 140 S HN 0.470 nan 8.310 nan 0.000 0.482 141 L N 4.988 126.237 121.223 0.043 0.000 2.333 141 L HA 0.676 4.995 4.340 -0.035 0.000 0.280 141 L C -0.483 176.412 176.870 0.041 0.000 1.004 141 L CA -0.581 54.282 54.840 0.037 0.000 0.820 141 L CB 1.624 43.709 42.059 0.044 0.000 1.247 141 L HN 0.697 nan 8.230 nan 0.000 0.416 142 E N 2.108 122.322 120.200 0.024 0.000 2.278 142 E HA 0.518 4.847 4.350 -0.035 0.000 0.272 142 E C -0.569 176.040 176.600 0.016 0.000 0.890 142 E CA -0.909 55.505 56.400 0.022 0.000 0.770 142 E CB 2.034 31.734 29.700 -0.001 0.000 1.212 142 E HN 0.594 nan 8.360 nan 0.000 0.415 143 G N 2.407 111.229 108.800 0.037 0.000 2.539 143 G HA2 0.360 4.299 3.960 -0.035 0.000 0.258 143 G HA3 0.360 4.299 3.960 -0.035 0.000 0.258 143 G C -0.228 174.684 174.900 0.021 0.000 1.202 143 G CA -0.277 44.847 45.100 0.041 0.000 0.851 143 G HN 0.812 nan 8.290 nan 0.000 0.556 144 N N -2.376 116.336 118.700 0.020 0.000 3.418 144 N HA 0.219 4.938 4.740 -0.035 0.000 0.316 144 N C 1.235 176.758 175.510 0.021 0.000 1.601 144 N CA -0.017 53.039 53.050 0.011 0.000 0.805 144 N CB 0.703 39.188 38.487 -0.003 0.000 1.873 144 N HN 0.409 nan 8.380 nan 0.000 0.615 145 S N -0.529 115.181 115.700 0.016 0.000 2.469 145 S HA -0.179 4.270 4.470 -0.035 0.000 0.238 145 S C 1.751 176.365 174.600 0.024 0.000 0.998 145 S CA 1.468 59.680 58.200 0.020 0.000 0.957 145 S CB -0.706 62.503 63.200 0.015 0.000 0.764 145 S HN 0.643 nan 8.310 nan 0.000 0.514 146 S N 0.495 116.208 115.700 0.022 0.000 2.501 146 S HA 0.534 4.982 4.470 -0.035 0.000 0.220 146 S C 0.937 175.563 174.600 0.042 0.000 0.997 146 S CA 0.220 58.436 58.200 0.026 0.000 0.919 146 S CB -0.194 63.016 63.200 0.016 0.000 0.778 146 S HN 1.246 nan 8.310 nan 0.000 0.523 147 G N -0.234 108.594 108.800 0.048 0.000 2.356 147 G HA2 0.403 4.342 3.960 -0.035 0.000 0.300 147 G HA3 0.403 4.342 3.960 -0.035 0.000 0.300 147 G C -2.388 172.556 174.900 0.073 0.000 1.331 147 G CA -0.982 44.166 45.100 0.080 0.000 0.905 147 G HN 0.192 nan 8.290 nan 0.000 0.587 148 E N 0.657 120.932 120.200 0.126 0.000 2.224 148 E HA 0.571 4.900 4.350 -0.035 0.000 0.265 148 E C -2.582 174.063 176.600 0.075 0.000 0.878 148 E CA -1.590 54.883 56.400 0.122 0.000 0.759 148 E CB 2.448 32.275 29.700 0.212 0.000 1.164 148 E HN 0.326 nan 8.360 nan 0.000 0.414 149 P HA 0.030 nan 4.420 nan 0.000 0.267 149 P C -0.871 176.380 177.300 -0.082 0.000 1.200 149 P CA 0.027 63.044 63.100 -0.137 0.000 0.772 149 P CB 0.690 32.344 31.700 -0.077 0.000 0.855 150 S N 0.845 116.552 115.700 0.012 0.000 2.579 150 S HA 0.589 5.038 4.470 -0.035 0.000 0.272 150 S C -1.261 173.381 174.600 0.070 0.000 1.141 150 S CA -0.963 57.173 58.200 -0.106 0.000 0.843 150 S CB 1.265 64.224 63.200 -0.401 0.000 1.122 150 S HN 0.235 nan 8.310 nan 0.000 0.468 151 K N 0.812 121.249 120.400 0.062 0.000 3.974 151 K HA -0.092 4.207 4.320 -0.035 0.000 0.280 151 K C -0.896 175.776 176.600 0.120 0.000 0.949 151 K CA 0.644 56.993 56.287 0.104 0.000 0.817 151 K CB -2.074 30.477 32.500 0.085 0.000 1.535 151 K HN 0.700 nan 8.250 nan 0.000 0.444 152 I N 0.098 120.745 120.570 0.128 0.000 2.474 152 I HA 0.354 4.503 4.170 -0.035 0.000 0.294 152 I C 0.136 176.401 176.117 0.246 0.000 1.005 152 I CA -0.648 60.743 61.300 0.152 0.000 1.113 152 I CB 1.530 39.588 38.000 0.097 0.000 1.289 152 I HN 0.321 nan 8.210 nan 0.000 0.436 153 W N 7.093 128.412 121.300 0.032 0.000 2.393 153 W HA 0.566 5.204 4.660 -0.036 0.000 0.315 153 W C -1.322 175.209 176.519 0.021 0.000 1.009 153 W CA -1.151 56.212 57.345 0.030 0.000 1.313 153 W CB 1.314 30.800 29.460 0.045 0.000 1.269 153 W HN 0.119 nan 8.180 nan 0.000 0.420 154 V N 6.598 126.532 119.914 0.032 0.000 2.318 154 V HA 0.218 4.317 4.120 -0.035 0.000 0.271 154 V C -0.619 175.300 176.094 -0.292 0.000 1.030 154 V CA -0.255 61.969 62.300 -0.127 0.000 0.844 154 V CB 0.858 32.658 31.823 -0.039 0.000 1.015 154 V HN 0.449 nan 8.190 nan 0.000 0.460 155 D N 1.957 122.064 120.400 -0.488 0.000 2.879 155 D HA 0.509 5.128 4.640 -0.035 0.000 0.236 155 D C -0.006 176.137 176.300 -0.262 0.000 1.171 155 D CA -0.504 53.165 54.000 -0.552 0.000 0.868 155 D CB 0.956 40.948 40.800 -1.348 0.000 1.598 155 D HN 0.669 nan 8.370 nan 0.000 0.497 156 H N 1.102 120.063 119.070 -0.183 0.000 2.713 156 H HA -0.178 4.357 4.556 -0.035 0.000 0.311 156 H C -0.639 174.638 175.328 -0.085 0.000 1.175 156 H CA 0.813 56.796 56.048 -0.109 0.000 1.143 156 H CB -1.172 28.495 29.762 -0.158 0.000 1.434 156 H HN 0.312 nan 8.280 nan 0.000 0.418 157 N N 0.212 118.902 118.700 -0.016 0.000 2.430 157 N HA 0.353 5.072 4.740 -0.035 0.000 0.298 157 N C -0.078 175.448 175.510 0.027 0.000 1.130 157 N CA -0.400 52.645 53.050 -0.008 0.000 0.894 157 N CB 1.767 40.218 38.487 -0.061 0.000 1.209 157 N HN 0.079 nan 8.380 nan 0.000 0.503 158 T N 0.732 115.314 114.554 0.047 0.000 2.786 158 T HA 0.420 4.749 4.350 -0.035 0.000 0.283 158 T C -0.272 174.410 174.700 -0.030 0.000 0.992 158 T CA -0.478 61.660 62.100 0.064 0.000 0.954 158 T CB 1.088 70.053 68.868 0.162 0.000 0.934 158 T HN 0.087 nan 8.240 nan 0.000 0.440 159 V N 5.651 125.474 119.914 -0.150 0.000 2.483 159 V HA 0.768 4.867 4.120 -0.035 0.000 0.297 159 V C -0.786 175.076 176.094 -0.387 0.000 1.027 159 V CA -0.940 61.181 62.300 -0.299 0.000 0.855 159 V CB 0.850 32.439 31.823 -0.390 0.000 0.995 159 V HN 0.883 nan 8.190 nan 0.000 0.424 160 F N 3.026 122.659 119.950 -0.528 0.000 2.645 160 F HA 1.028 5.537 4.527 -0.030 0.000 0.310 160 F C -0.189 175.378 175.800 -0.388 0.000 1.102 160 F CA -0.254 57.365 58.000 -0.635 0.000 0.952 160 F CB 1.503 39.669 39.000 -1.391 0.000 1.326 160 F HN 0.643 nan 8.300 nan 0.000 0.456 161 A N 1.016 123.636 122.820 -0.332 0.000 3.069 161 A HA 0.873 5.172 4.320 -0.035 0.000 0.173 161 A C -0.935 176.314 177.584 -0.558 0.000 0.939 161 A CA 0.158 51.714 52.037 -0.803 0.000 1.472 161 A CB 0.556 18.673 19.000 -1.472 0.000 2.157 161 A HN 1.368 nan 8.150 nan 0.000 0.821 162 S N -1.635 113.645 115.700 -0.701 0.000 2.541 162 S HA 0.528 4.976 4.470 -0.035 0.000 0.271 162 S C -0.825 173.687 174.600 -0.146 0.000 1.133 162 S CA -0.482 57.569 58.200 -0.248 0.000 0.876 162 S CB 1.361 64.531 63.200 -0.050 0.000 1.105 162 S HN 0.577 nan 8.310 nan 0.000 0.470 163 L N 2.733 123.927 121.223 -0.048 0.000 2.558 163 L HA 0.305 4.624 4.340 -0.035 0.000 0.225 163 L C 1.182 178.062 176.870 0.016 0.000 1.128 163 L CA 0.979 55.807 54.840 -0.019 0.000 0.868 163 L CB -0.988 41.069 42.059 -0.004 0.000 1.006 163 L HN 0.722 nan 8.230 nan 0.000 0.454 164 T N 1.093 115.677 114.554 0.050 0.000 2.902 164 T HA 0.023 4.352 4.350 -0.035 0.000 0.301 164 T C 0.605 175.330 174.700 0.042 0.000 1.012 164 T CA 0.217 62.351 62.100 0.057 0.000 1.151 164 T CB 0.257 69.178 68.868 0.089 0.000 0.946 164 T HN 0.069 nan 8.240 nan 0.000 0.542 165 K N 2.880 123.277 120.400 -0.005 0.000 2.300 165 K HA 0.326 4.625 4.320 -0.035 0.000 0.264 165 K C -0.333 176.216 176.600 -0.085 0.000 1.083 165 K CA -0.515 55.736 56.287 -0.060 0.000 0.958 165 K CB 0.365 32.825 32.500 -0.067 0.000 1.318 165 K HN 0.603 nan 8.250 nan 0.000 0.448 166 c N 1.844 120.362 118.600 -0.136 0.000 2.662 166 c HA 0.058 4.607 4.570 -0.035 0.000 0.420 166 c C 1.301 175.289 174.090 -0.170 0.000 1.314 166 c CA -0.543 55.721 56.329 -0.109 0.000 1.963 166 c CB 0.385 42.845 42.510 -0.084 0.000 2.686 166 c HN 0.757 nan 8.230 nan 0.000 0.609 167 S N 1.714 117.396 115.700 -0.029 0.000 2.575 167 S HA 0.356 4.804 4.470 -0.035 0.000 0.295 167 S C 1.353 175.931 174.600 -0.036 0.000 1.267 167 S CA 1.042 59.231 58.200 -0.018 0.000 1.074 167 S CB -0.285 62.946 63.200 0.052 0.000 0.829 167 S HN 1.826 nan 8.310 nan 0.000 0.497 168 G N 3.456 112.181 108.800 -0.125 0.000 2.212 168 G HA2 -0.282 3.657 3.960 -0.035 0.000 0.266 168 G HA3 -0.282 3.657 3.960 -0.035 0.000 0.266 168 G C 0.863 175.420 174.900 -0.571 0.000 0.978 168 G CA 0.345 45.356 45.100 -0.148 0.000 0.632 168 G HN 1.496 nan 8.290 nan 0.000 0.537 169 A N 0.095 122.308 122.820 -1.011 0.000 2.206 169 A HA 0.548 4.847 4.320 -0.035 0.000 0.211 169 A C 2.680 179.824 177.584 -0.733 0.000 1.158 169 A CA 1.766 52.845 52.037 -1.597 0.000 0.761 169 A CB -0.628 17.281 19.000 -1.818 0.000 0.801 169 A HN 2.592 nan 8.150 nan 0.000 0.473 170 G N 0.166 108.699 108.800 -0.444 0.000 2.556 170 G HA2 -0.336 3.603 3.960 -0.035 0.000 0.283 170 G HA3 -0.336 3.603 3.960 -0.035 0.000 0.283 170 G C 0.224 174.984 174.900 -0.233 0.000 1.177 170 G CA 0.404 45.348 45.100 -0.259 0.000 0.978 170 G HN 0.338 nan 8.290 nan 0.000 0.554 171 D N 1.701 121.999 120.400 -0.171 0.000 2.339 171 D HA 0.441 5.060 4.640 -0.035 0.000 0.217 171 D C 1.253 177.470 176.300 -0.138 0.000 1.050 171 D CA 1.051 54.973 54.000 -0.130 0.000 0.856 171 D CB 0.263 41.014 40.800 -0.080 0.000 0.922 171 D HN 0.958 nan 8.370 nan 0.000 0.518 172 A N 0.349 123.049 122.820 -0.201 0.000 3.248 172 A HA 0.350 4.649 4.320 -0.035 0.000 0.315 172 A C 1.235 178.662 177.584 -0.263 0.000 0.974 172 A CA -0.459 51.477 52.037 -0.169 0.000 0.939 172 A CB 0.360 19.295 19.000 -0.107 0.000 1.061 172 A HN -0.111 nan 8.150 nan 0.000 0.481 173 S N 0.032 115.555 115.700 -0.295 0.000 2.406 173 S HA 0.209 4.658 4.470 -0.035 0.000 0.228 173 S C 0.151 174.329 174.600 -0.705 0.000 1.020 173 S CA 1.183 59.121 58.200 -0.436 0.000 0.965 173 S CB -0.173 62.859 63.200 -0.280 0.000 0.798 173 S HN 0.629 nan 8.310 nan 0.000 0.488 174 F N -0.476 119.407 119.950 -0.112 0.000 2.726 174 F HA 0.524 5.028 4.527 -0.038 0.000 0.324 174 F C 0.192 175.922 175.800 -0.117 0.000 1.140 174 F CA -1.302 56.617 58.000 -0.135 0.000 0.964 174 F CB 1.110 39.936 39.000 -0.289 0.000 1.399 174 F HN -0.141 nan 8.300 nan 0.000 0.491 175 D N -0.761 119.719 120.400 0.134 0.000 2.707 175 D HA 0.523 5.142 4.640 -0.035 0.000 0.223 175 D C -0.097 176.321 176.300 0.197 0.000 1.208 175 D CA -0.306 53.761 54.000 0.111 0.000 1.081 175 D CB 0.966 41.824 40.800 0.096 0.000 1.216 175 D HN 0.728 nan 8.370 nan 0.000 0.633 176 G N -1.978 106.943 108.800 0.201 0.000 2.539 176 G HA2 0.429 4.368 3.960 -0.035 0.000 0.258 176 G HA3 0.429 4.368 3.960 -0.035 0.000 0.258 176 G C 0.537 175.586 174.900 0.248 0.000 1.202 176 G CA 0.022 45.262 45.100 0.234 0.000 0.851 176 G HN 0.449 nan 8.290 nan 0.000 0.556 177 G N -0.200 108.643 108.800 0.072 0.000 2.664 177 G HA2 0.220 4.159 3.960 -0.035 0.000 0.216 177 G HA3 0.220 4.159 3.960 -0.035 0.000 0.216 177 G C 0.357 175.172 174.900 -0.142 0.000 1.243 177 G CA -0.065 44.835 45.100 -0.333 0.000 0.859 177 G HN 0.545 nan 8.290 nan 0.000 0.574 178 I N 1.989 122.526 120.570 -0.055 0.000 2.495 178 I HA 0.348 4.496 4.170 -0.035 0.000 0.277 178 I C -1.632 174.538 176.117 0.089 0.000 1.045 178 I CA -0.578 60.736 61.300 0.022 0.000 1.135 178 I CB 1.874 39.908 38.000 0.056 0.000 1.241 178 I HN -0.014 nan 8.210 nan 0.000 0.469 179 D N 7.726 128.174 120.400 0.080 0.000 2.252 179 D HA 0.712 5.331 4.640 -0.035 0.000 0.245 179 D C -0.363 176.001 176.300 0.107 0.000 1.009 179 D CA -0.294 53.769 54.000 0.106 0.000 0.870 179 D CB 2.210 43.067 40.800 0.095 0.000 1.251 179 D HN 0.408 nan 8.370 nan 0.000 0.460 180 M N -0.641 119.039 119.600 0.132 0.000 2.484 180 M HA 0.652 5.111 4.480 -0.035 0.000 0.289 180 M C -1.625 174.767 176.300 0.152 0.000 1.206 180 M CA -0.855 54.520 55.300 0.123 0.000 0.892 180 M CB 3.272 35.941 32.600 0.116 0.000 1.712 180 M HN 0.282 nan 8.290 nan 0.000 0.462 181 K N 0.359 120.844 120.400 0.142 0.000 2.579 181 K HA 0.561 4.859 4.320 -0.035 0.000 0.284 181 K C -1.086 175.611 176.600 0.162 0.000 0.990 181 K CA -1.037 55.366 56.287 0.193 0.000 0.880 181 K CB 1.685 34.321 32.500 0.226 0.000 1.488 181 K HN 0.807 nan 8.250 nan 0.000 0.425 182 K N -0.093 120.432 120.400 0.208 0.000 3.117 182 K HA -0.219 4.080 4.320 -0.035 0.000 0.269 182 K C 0.405 177.072 176.600 0.111 0.000 1.098 182 K CA 0.840 57.219 56.287 0.153 0.000 0.785 182 K CB -1.931 30.634 32.500 0.107 0.000 1.242 182 K HN 1.238 nan 8.250 nan 0.000 0.491 183 G N -1.021 107.850 108.800 0.117 0.000 2.131 183 G HA2 -0.258 3.681 3.960 -0.035 0.000 0.223 183 G HA3 -0.258 3.681 3.960 -0.035 0.000 0.223 183 G C 0.145 175.166 174.900 0.201 0.000 0.990 183 G CA -0.177 44.998 45.100 0.126 0.000 0.671 183 G HN 0.244 nan 8.290 nan 0.000 0.521 184 V N 1.915 121.925 119.914 0.160 0.000 2.617 184 V HA 0.460 4.559 4.120 -0.035 0.000 0.304 184 V C 0.752 176.950 176.094 0.174 0.000 1.040 184 V CA 1.029 63.410 62.300 0.136 0.000 1.149 184 V CB 0.118 31.992 31.823 0.086 0.000 0.914 184 V HN 0.820 nan 8.190 nan 0.000 0.487 185 H N 1.094 120.224 119.070 0.100 0.000 2.895 185 H HA 0.686 5.220 4.556 -0.037 0.000 0.373 185 H C -0.510 174.908 175.328 0.149 0.000 1.174 185 H CA -1.232 54.849 56.048 0.056 0.000 1.144 185 H CB 0.743 30.551 29.762 0.076 0.000 1.793 185 H HN 0.691 nan 8.280 nan 0.000 0.551 186 H N -0.701 118.436 119.070 0.111 0.000 2.935 186 H HA 0.013 4.547 4.556 -0.036 0.000 0.341 186 H C -1.417 173.975 175.328 0.106 0.000 1.161 186 H CA 0.759 56.889 56.048 0.137 0.000 1.135 186 H CB -1.443 28.429 29.762 0.184 0.000 1.605 186 H HN 0.560 nan 8.280 nan 0.000 0.409 187 V N 1.698 121.712 119.914 0.167 0.000 2.709 187 V HA 0.493 4.591 4.120 -0.035 0.000 0.308 187 V C 0.461 176.625 176.094 0.116 0.000 1.062 187 V CA -0.589 61.782 62.300 0.119 0.000 0.901 187 V CB 2.523 34.374 31.823 0.048 0.000 1.003 187 V HN 0.492 nan 8.190 nan 0.000 0.425 188 T N 3.646 118.289 114.554 0.148 0.000 2.779 188 T HA 0.524 4.853 4.350 -0.035 0.000 0.280 188 T C -0.465 174.337 174.700 0.170 0.000 0.987 188 T CA -0.298 61.900 62.100 0.163 0.000 0.966 188 T CB 1.417 70.407 68.868 0.203 0.000 0.933 188 T HN 0.362 nan 8.240 nan 0.000 0.442 189 V N 4.663 124.558 119.914 -0.032 0.000 2.275 189 V HA 0.537 4.636 4.120 -0.035 0.000 0.272 189 V C 0.017 176.035 176.094 -0.128 0.000 1.028 189 V CA -0.665 61.594 62.300 -0.068 0.000 0.810 189 V CB 0.589 32.323 31.823 -0.148 0.000 1.043 189 V HN 1.025 nan 8.190 nan 0.000 0.453 190 S N 2.762 118.367 115.700 -0.160 0.000 2.548 190 S HA 0.707 5.156 4.470 -0.035 0.000 0.286 190 S C -0.421 174.006 174.600 -0.288 0.000 1.098 190 S CA -0.697 57.262 58.200 -0.402 0.000 0.930 190 S CB 1.132 64.078 63.200 -0.423 0.000 1.070 190 S HN 0.665 nan 8.310 nan 0.000 0.480 191 Y N -0.411 119.606 120.300 -0.471 0.000 3.721 191 Y HA -0.237 4.292 4.550 -0.036 0.000 0.218 191 Y C 0.297 175.909 175.900 -0.481 0.000 1.188 191 Y CA 0.546 58.306 58.100 -0.567 0.000 1.607 191 Y CB -2.222 35.579 38.460 -1.099 0.000 1.496 191 Y HN 0.718 nan 8.280 nan 0.000 0.626 192 N N 0.110 118.658 118.700 -0.253 0.000 2.515 192 N HA 0.254 4.973 4.740 -0.035 0.000 0.279 192 N C -0.839 174.611 175.510 -0.100 0.000 1.164 192 N CA -0.360 52.601 53.050 -0.148 0.000 0.982 192 N CB 0.955 39.371 38.487 -0.119 0.000 1.170 192 N HN 0.145 nan 8.380 nan 0.000 0.474 193 Y N 1.363 121.577 120.300 -0.144 0.000 2.338 193 Y HA 0.374 4.904 4.550 -0.034 0.000 0.328 193 Y C -1.234 174.663 175.900 -0.005 0.000 0.965 193 Y CA -1.152 56.897 58.100 -0.086 0.000 1.208 193 Y CB 0.456 38.919 38.460 0.005 0.000 1.132 193 Y HN 0.101 nan 8.280 nan 0.000 0.469 194 V N 9.114 129.102 119.914 0.123 0.000 2.378 194 V HA 0.434 4.533 4.120 -0.035 0.000 0.288 194 V C -1.007 175.133 176.094 0.077 0.000 1.016 194 V CA -0.767 61.514 62.300 -0.030 0.000 0.840 194 V CB 0.590 32.422 31.823 0.015 0.000 0.994 194 V HN 0.637 nan 8.190 nan 0.000 0.431 195 Y N 2.530 122.733 120.300 -0.160 0.000 2.615 195 Y HA 0.641 5.172 4.550 -0.032 0.000 0.341 195 Y C 0.146 176.061 175.900 0.025 0.000 1.089 195 Y CA -1.646 56.404 58.100 -0.083 0.000 1.049 195 Y CB 1.184 39.492 38.460 -0.253 0.000 1.296 195 Y HN 0.450 nan 8.280 nan 0.000 0.470 196 N N 0.371 119.172 118.700 0.169 0.000 2.705 196 N HA -0.290 4.429 4.740 -0.035 0.000 0.255 196 N C -1.864 173.635 175.510 -0.019 0.000 1.008 196 N CA 1.259 54.347 53.050 0.064 0.000 0.742 196 N CB -1.526 36.997 38.487 0.061 0.000 0.906 196 N HN 0.816 nan 8.380 nan 0.000 0.541 197 Y N -0.445 119.796 120.300 -0.099 0.000 2.421 197 Y HA 0.235 4.761 4.550 -0.041 0.000 0.339 197 Y C 1.134 176.999 175.900 -0.057 0.000 0.996 197 Y CA -0.710 57.315 58.100 -0.125 0.000 1.046 197 Y CB 1.457 39.836 38.460 -0.135 0.000 1.226 197 Y HN 0.070 nan 8.280 nan 0.000 0.445 198 Q N 2.900 122.615 119.800 -0.142 0.000 1.994 198 Q HA 0.033 4.351 4.340 -0.035 0.000 0.198 198 Q C -0.407 175.633 176.000 0.066 0.000 0.976 198 Q CA 1.244 57.029 55.803 -0.030 0.000 0.828 198 Q CB 0.285 28.983 28.738 -0.067 0.000 0.894 198 Q HN 0.555 nan 8.270 nan 0.000 0.432 199 K N 0.669 121.150 120.400 0.135 0.000 2.473 199 K HA 0.219 4.518 4.320 -0.035 0.000 0.246 199 K C 0.428 177.177 176.600 0.249 0.000 1.011 199 K CA -0.393 55.985 56.287 0.152 0.000 0.984 199 K CB 1.997 34.557 32.500 0.099 0.000 1.250 199 K HN -0.011 nan 8.250 nan 0.000 0.454 200 V N 1.311 121.294 119.914 0.115 0.000 2.255 200 V HA -0.059 4.040 4.120 -0.035 0.000 0.243 200 V C 0.614 176.687 176.094 -0.035 0.000 1.038 200 V CA 1.340 63.639 62.300 -0.002 0.000 1.008 200 V CB -0.016 31.731 31.823 -0.126 0.000 0.645 200 V HN 0.772 nan 8.190 nan 0.000 0.449 201 A N 0.066 122.864 122.820 -0.036 0.000 2.442 201 A HA 0.662 4.961 4.320 -0.035 0.000 0.284 201 A C -1.371 176.237 177.584 0.040 0.000 1.058 201 A CA -0.329 51.717 52.037 0.014 0.000 0.738 201 A CB 1.215 20.212 19.000 -0.007 0.000 1.242 201 A HN 0.200 nan 8.150 nan 0.000 0.421 202 L N 2.121 123.400 121.223 0.095 0.000 2.325 202 L HA 0.657 4.975 4.340 -0.035 0.000 0.279 202 L C -0.318 176.649 176.870 0.162 0.000 1.054 202 L CA -0.091 54.817 54.840 0.114 0.000 0.804 202 L CB 1.277 43.409 42.059 0.122 0.000 1.200 202 L HN 0.670 nan 8.230 nan 0.000 0.436 203 N N 3.588 122.390 118.700 0.169 0.000 2.675 203 N HA 0.530 5.249 4.740 -0.035 0.000 0.254 203 N C -0.909 174.724 175.510 0.205 0.000 1.224 203 N CA 0.365 53.540 53.050 0.209 0.000 0.777 203 N CB 1.197 39.843 38.487 0.265 0.000 1.256 203 N HN 0.908 nan 8.380 nan 0.000 0.531 204 G N 2.873 111.806 108.800 0.223 0.000 3.434 204 G HA2 -0.242 3.697 3.960 -0.035 0.000 0.686 204 G HA3 -0.242 3.697 3.960 -0.035 0.000 0.686 204 G C 0.061 175.086 174.900 0.210 0.000 1.099 204 G CA -0.141 45.107 45.100 0.247 0.000 0.931 204 G HN 0.584 nan 8.290 nan 0.000 0.520 205 Y N 1.143 121.522 120.300 0.131 0.000 2.490 205 Y HA 0.575 5.142 4.550 0.028 0.000 0.285 205 Y C 1.142 177.098 175.900 0.093 0.000 1.117 205 Y CA 0.786 58.944 58.100 0.097 0.000 1.262 205 Y CB 0.232 38.739 38.460 0.077 0.000 1.043 205 Y HN 1.493 nan 8.280 nan 0.000 0.553 206 S N -1.302 114.053 115.700 -0.574 0.000 2.615 206 S HA 0.247 4.696 4.470 -0.035 0.000 0.269 206 S C -0.605 173.886 174.600 -0.182 0.000 1.161 206 S CA -0.554 57.400 58.200 -0.410 0.000 0.817 206 S CB 0.952 63.798 63.200 -0.590 0.000 1.131 206 S HN 0.072 nan 8.310 nan 0.000 0.467 207 D N 1.457 121.812 120.400 -0.076 0.000 2.378 207 D HA 0.038 4.657 4.640 -0.035 0.000 0.222 207 D C 1.705 178.095 176.300 0.150 0.000 0.980 207 D CA 1.471 55.498 54.000 0.046 0.000 0.907 207 D CB -0.141 40.654 40.800 -0.008 0.000 0.899 207 D HN 0.609 nan 8.370 nan 0.000 0.527 208 S N -0.661 115.036 115.700 -0.006 0.000 2.556 208 S HA -0.038 4.411 4.470 -0.035 0.000 0.216 208 S C 0.865 175.414 174.600 -0.084 0.000 0.970 208 S CA -0.405 57.786 58.200 -0.016 0.000 0.912 208 S CB 0.262 63.447 63.200 -0.026 0.000 0.790 208 S HN -0.142 nan 8.310 nan 0.000 0.504 209 D N 3.364 123.682 120.400 -0.137 0.000 2.767 209 D HA 0.112 4.731 4.640 -0.035 0.000 0.231 209 D C 1.485 177.515 176.300 -0.449 0.000 1.105 209 D CA 0.373 54.282 54.000 -0.152 0.000 1.024 209 D CB 0.056 40.788 40.800 -0.114 0.000 1.123 209 D HN 0.506 nan 8.370 nan 0.000 0.470 210 T N -1.834 112.406 114.554 -0.523 0.000 2.962 210 T HA -0.114 4.215 4.350 -0.035 0.000 0.270 210 T C 1.709 176.090 174.700 -0.533 0.000 1.088 210 T CA 0.594 62.203 62.100 -0.819 0.000 1.127 210 T CB -0.028 68.600 68.868 -0.400 0.000 0.883 210 T HN 0.156 nan 8.240 nan 0.000 0.493 211 K N 1.182 121.421 120.400 -0.269 0.000 2.280 211 K HA -0.018 4.281 4.320 -0.035 0.000 0.202 211 K C 2.044 178.578 176.600 -0.110 0.000 1.047 211 K CA 0.719 56.926 56.287 -0.133 0.000 0.942 211 K CB -0.290 32.191 32.500 -0.032 0.000 0.739 211 K HN 0.476 nan 8.250 nan 0.000 0.457 212 N N 1.173 119.778 118.700 -0.158 0.000 2.571 212 N HA -0.076 4.643 4.740 -0.035 0.000 0.189 212 N C 1.293 176.824 175.510 0.036 0.000 1.154 212 N CA 0.433 53.482 53.050 -0.002 0.000 0.907 212 N CB 0.209 38.779 38.487 0.139 0.000 0.977 212 N HN 0.164 nan 8.380 nan 0.000 0.449 213 S N -0.428 115.218 115.700 -0.090 0.000 2.447 213 S HA -0.038 4.411 4.470 -0.035 0.000 0.233 213 S C 1.892 176.498 174.600 0.009 0.000 1.006 213 S CA 0.728 58.939 58.200 0.017 0.000 0.957 213 S CB -0.029 63.144 63.200 -0.044 0.000 0.773 213 S HN 0.300 nan 8.310 nan 0.000 0.507 214 A N 1.313 124.123 122.820 -0.017 0.000 2.169 214 A HA 0.659 4.958 4.320 -0.035 0.000 0.212 214 A C 1.288 178.859 177.584 -0.022 0.000 1.153 214 A CA 0.381 52.392 52.037 -0.043 0.000 0.756 214 A CB -0.920 18.035 19.000 -0.075 0.000 0.813 214 A HN 0.830 nan 8.150 nan 0.000 0.471 215 A N 0.984 123.824 122.820 0.033 0.000 2.548 215 A HA 0.439 4.738 4.320 -0.035 0.000 0.247 215 A C 0.176 177.702 177.584 -0.098 0.000 1.067 215 A CA 0.140 52.198 52.037 0.035 0.000 0.757 215 A CB 0.023 19.088 19.000 0.109 0.000 0.996 215 A HN 0.308 nan 8.150 nan 0.000 0.504 216 R N 2.498 122.842 120.500 -0.261 0.000 2.468 216 R HA 0.441 4.760 4.340 -0.035 0.000 0.302 216 R C -1.344 174.707 176.300 -0.416 0.000 1.041 216 R CA -0.218 55.466 56.100 -0.694 0.000 0.899 216 R CB 1.311 30.776 30.300 -1.391 0.000 1.167 216 R HN 0.711 nan 8.270 nan 0.000 0.483 217 T N 1.053 115.602 114.554 -0.009 0.000 2.881 217 T HA 0.403 4.732 4.350 -0.035 0.000 0.290 217 T C -0.201 174.729 174.700 0.384 0.000 1.000 217 T CA -0.533 61.658 62.100 0.152 0.000 0.978 217 T CB 2.155 71.029 68.868 0.010 0.000 0.997 217 T HN 0.218 nan 8.240 nan 0.000 0.443 218 T N 3.306 118.018 114.554 0.263 0.000 2.756 218 T HA 0.435 4.764 4.350 -0.035 0.000 0.290 218 T C -0.991 173.715 174.700 0.010 0.000 0.985 218 T CA -0.460 61.786 62.100 0.244 0.000 0.955 218 T CB 0.097 69.082 68.868 0.195 0.000 0.930 218 T HN 0.438 nan 8.240 nan 0.000 0.451 219 Y N 3.865 124.254 120.300 0.149 0.000 2.369 219 Y HA 0.474 5.001 4.550 -0.039 0.000 0.337 219 Y C 0.697 176.518 175.900 -0.131 0.000 0.961 219 Y CA -0.930 57.199 58.100 0.049 0.000 1.186 219 Y CB 0.524 39.068 38.460 0.140 0.000 1.139 219 Y HN 0.807 nan 8.280 nan 0.000 0.494 220 H N -1.815 117.096 119.070 -0.265 0.000 2.930 220 H HA 0.482 5.017 4.556 -0.035 0.000 0.371 220 H C -0.598 174.392 175.328 -0.563 0.000 1.169 220 H CA -1.625 54.028 56.048 -0.659 0.000 1.157 220 H CB 0.888 29.820 29.762 -1.384 0.000 1.789 220 H HN 0.650 nan 8.280 nan 0.000 0.547 221 H N -0.886 117.817 119.070 -0.611 0.000 2.861 221 H HA -0.220 4.315 4.556 -0.036 0.000 0.289 221 H C -0.748 174.149 175.328 -0.718 0.000 1.176 221 H CA 1.029 56.633 56.048 -0.740 0.000 1.146 221 H CB -1.763 27.188 29.762 -1.351 0.000 1.330 221 H HN 0.799 nan 8.280 nan 0.000 0.379 222 N N 0.652 119.000 118.700 -0.588 0.000 2.513 222 N HA 0.275 4.994 4.740 -0.035 0.000 0.274 222 N C 0.244 175.226 175.510 -0.881 0.000 1.189 222 N CA -0.609 51.990 53.050 -0.752 0.000 0.975 222 N CB 0.900 38.803 38.487 -0.974 0.000 1.157 222 N HN 0.235 nan 8.380 nan 0.000 0.465 223 R N 1.876 121.922 120.500 -0.757 0.000 2.265 223 R HA 0.319 4.638 4.340 -0.035 0.000 0.328 223 R C -1.493 174.501 176.300 -0.511 0.000 0.969 223 R CA -0.462 55.325 56.100 -0.521 0.000 0.832 223 R CB 0.247 30.338 30.300 -0.348 0.000 1.139 223 R HN 0.436 nan 8.270 nan 0.000 0.457 224 F N 2.904 122.705 119.950 -0.247 0.000 2.382 224 F HA 0.392 4.898 4.527 -0.035 0.000 0.361 224 F C 0.001 175.717 175.800 -0.139 0.000 1.109 224 F CA -0.693 57.182 58.000 -0.207 0.000 1.031 224 F CB 1.596 40.340 39.000 -0.427 0.000 1.234 224 F HN 0.443 nan 8.300 nan 0.000 0.445 225 E N 1.891 122.208 120.200 0.196 0.000 2.292 225 E HA 0.390 4.719 4.350 -0.035 0.000 0.272 225 E C -0.869 175.836 176.600 0.174 0.000 0.881 225 E CA -0.834 55.649 56.400 0.139 0.000 0.754 225 E CB 0.986 30.782 29.700 0.159 0.000 1.201 225 E HN 0.631 nan 8.360 nan 0.000 0.425 226 N N 0.770 119.539 118.700 0.116 0.000 2.696 226 N HA -0.203 4.516 4.740 -0.035 0.000 0.256 226 N C -0.822 174.756 175.510 0.112 0.000 1.031 226 N CA 0.970 54.083 53.050 0.106 0.000 0.730 226 N CB -1.082 37.473 38.487 0.113 0.000 0.894 226 N HN 0.266 nan 8.380 nan 0.000 0.544 227 V N -4.049 115.925 119.914 0.100 0.000 3.126 227 V HA 0.532 4.631 4.120 -0.035 0.000 0.314 227 V C 0.773 176.900 176.094 0.055 0.000 1.138 227 V CA -0.646 61.711 62.300 0.095 0.000 1.034 227 V CB 2.391 34.283 31.823 0.115 0.000 1.075 227 V HN 0.136 nan 8.190 nan 0.000 0.442 228 E N 0.957 121.181 120.200 0.040 0.000 2.134 228 E HA 0.272 4.601 4.350 -0.035 0.000 0.194 228 E C 0.577 177.175 176.600 -0.003 0.000 0.937 228 E CA 1.086 57.493 56.400 0.012 0.000 0.874 228 E CB 0.813 30.514 29.700 0.002 0.000 0.853 228 E HN 0.954 nan 8.360 nan 0.000 0.471 229 S N -0.915 114.783 115.700 -0.003 0.000 2.672 229 S HA 0.468 4.917 4.470 -0.035 0.000 0.271 229 S C -1.069 173.511 174.600 -0.033 0.000 1.171 229 S CA -0.938 57.248 58.200 -0.023 0.000 0.817 229 S CB 1.713 64.900 63.200 -0.023 0.000 1.150 229 S HN 0.213 nan 8.310 nan 0.000 0.478 230 R N -0.488 119.982 120.500 -0.049 0.000 3.076 230 R HA -0.075 4.244 4.340 -0.035 0.000 0.261 230 R C -0.813 175.395 176.300 -0.153 0.000 0.930 230 R CA 0.675 56.737 56.100 -0.065 0.000 0.649 230 R CB -2.457 27.832 30.300 -0.019 0.000 1.350 230 R HN 0.733 nan 8.270 nan 0.000 0.453 231 V N -0.351 119.448 119.914 -0.192 0.000 2.666 231 V HA 0.240 4.338 4.120 -0.035 0.000 0.306 231 V C -1.608 174.298 176.094 -0.313 0.000 1.156 231 V CA -1.069 61.002 62.300 -0.381 0.000 1.274 231 V CB 0.594 32.230 31.823 -0.311 0.000 1.536 231 V HN 0.237 nan 8.190 nan 0.000 0.640 232 P HA 0.372 nan 4.420 nan 0.000 0.283 232 P C -0.536 176.689 177.300 -0.126 0.000 1.278 232 P CA -0.754 62.164 63.100 -0.303 0.000 0.834 232 P CB 2.370 33.777 31.700 -0.489 0.000 1.150 233 L N 1.298 122.487 121.223 -0.058 0.000 2.283 233 L HA 0.267 4.586 4.340 -0.035 0.000 0.287 233 L C 0.186 177.078 176.870 0.037 0.000 1.073 233 L CA -0.283 54.553 54.840 -0.006 0.000 0.822 233 L CB 0.014 42.079 42.059 0.009 0.000 1.186 233 L HN 0.392 nan 8.230 nan 0.000 0.436 234 Q N 6.042 125.871 119.800 0.048 0.000 2.325 234 Q HA 0.417 4.736 4.340 -0.035 0.000 0.262 234 Q C -1.175 174.854 176.000 0.048 0.000 0.968 234 Q CA -0.743 55.118 55.803 0.096 0.000 0.877 234 Q CB 1.239 30.061 28.738 0.141 0.000 1.253 234 Q HN 0.642 nan 8.270 nan 0.000 0.448 235 R N 3.661 124.202 120.500 0.068 0.000 2.393 235 R HA 0.451 4.770 4.340 -0.035 0.000 0.315 235 R C -0.893 175.482 176.300 0.125 0.000 0.952 235 R CA -0.360 55.707 56.100 -0.056 0.000 0.842 235 R CB 0.872 31.171 30.300 -0.002 0.000 1.163 235 R HN 0.655 nan 8.270 nan 0.000 0.450 236 F N 0.598 120.581 119.950 0.055 0.000 2.183 236 F HA -0.260 4.243 4.527 -0.039 0.000 0.318 236 F C 1.216 177.061 175.800 0.074 0.000 0.130 236 F CA 1.462 59.495 58.000 0.055 0.000 0.912 236 F CB -1.353 37.669 39.000 0.037 0.000 4.134 236 F HN 0.882 nan 8.300 nan 0.000 0.138 237 G N -0.566 108.401 108.800 0.278 0.000 2.752 237 G HA2 -0.025 3.914 3.960 -0.035 0.000 0.234 237 G HA3 -0.025 3.914 3.960 -0.035 0.000 0.234 237 G C -1.399 173.586 174.900 0.142 0.000 1.367 237 G CA -0.432 44.763 45.100 0.159 0.000 0.879 237 G HN 1.161 nan 8.290 nan 0.000 0.563 238 L N 0.457 121.753 121.223 0.121 0.000 2.362 238 L HA 0.753 5.072 4.340 -0.035 0.000 0.271 238 L C 0.530 177.622 176.870 0.370 0.000 1.002 238 L CA -0.300 54.681 54.840 0.236 0.000 0.818 238 L CB 2.325 44.480 42.059 0.158 0.000 1.298 238 L HN 1.173 nan 8.230 nan 0.000 0.420 239 S N -0.255 115.782 115.700 0.562 0.000 2.595 239 S HA 0.499 4.948 4.470 -0.035 0.000 0.281 239 S C -1.244 173.743 174.600 0.645 0.000 1.117 239 S CA -0.747 57.812 58.200 0.597 0.000 0.873 239 S CB 1.934 65.459 63.200 0.541 0.000 1.108 239 S HN 0.761 nan 8.310 nan 0.000 0.477 240 H N 1.213 120.565 119.070 0.470 0.000 2.800 240 H HA 0.548 5.083 4.556 -0.036 0.000 0.322 240 H C -1.432 174.138 175.328 0.403 0.000 0.979 240 H CA -0.900 55.324 56.048 0.293 0.000 1.277 240 H CB 0.622 30.474 29.762 0.150 0.000 1.484 240 H HN 0.605 nan 8.280 nan 0.000 0.512 241 I N 7.660 128.452 120.570 0.370 0.000 2.405 241 I HA 0.157 4.306 4.170 -0.035 0.000 0.280 241 I C -1.177 175.075 176.117 0.225 0.000 1.027 241 I CA -0.728 60.753 61.300 0.302 0.000 1.161 241 I CB 0.326 38.531 38.000 0.342 0.000 1.300 241 I HN 0.464 nan 8.210 nan 0.000 0.463 242 Y N 4.455 124.716 120.300 -0.064 0.000 2.553 242 Y HA 0.521 5.050 4.550 -0.035 0.000 0.347 242 Y C 0.326 176.154 175.900 -0.120 0.000 1.019 242 Y CA -1.429 56.613 58.100 -0.097 0.000 1.032 242 Y CB 1.087 39.389 38.460 -0.265 0.000 1.284 242 Y HN 0.452 nan 8.280 nan 0.000 0.466 243 N N 0.960 119.645 118.700 -0.025 0.000 2.714 243 N HA -0.240 4.479 4.740 -0.035 0.000 0.250 243 N C -1.352 173.930 175.510 -0.379 0.000 1.117 243 N CA 1.077 53.954 53.050 -0.289 0.000 0.719 243 N CB -1.269 36.781 38.487 -0.729 0.000 1.081 243 N HN 0.811 nan 8.380 nan 0.000 0.557 244 N N 0.343 118.936 118.700 -0.177 0.000 2.509 244 N HA 0.186 4.905 4.740 -0.035 0.000 0.287 244 N C -0.461 175.000 175.510 -0.081 0.000 1.121 244 N CA -0.196 52.728 53.050 -0.210 0.000 0.977 244 N CB 0.964 39.375 38.487 -0.127 0.000 1.167 244 N HN 0.157 nan 8.380 nan 0.000 0.476 245 Y N 1.800 121.885 120.300 -0.358 0.000 2.328 245 Y HA 0.448 4.977 4.550 -0.034 0.000 0.337 245 Y C -1.444 174.331 175.900 -0.207 0.000 0.966 245 Y CA -1.165 56.823 58.100 -0.187 0.000 1.136 245 Y CB 0.300 38.605 38.460 -0.257 0.000 1.170 245 Y HN 0.341 nan 8.280 nan 0.000 0.470 246 F N 5.775 125.490 119.950 -0.391 0.000 2.458 246 F HA 0.435 4.940 4.527 -0.036 0.000 0.336 246 F C 0.015 175.529 175.800 -0.476 0.000 1.114 246 F CA -0.633 57.203 58.000 -0.272 0.000 0.987 246 F CB 1.488 40.501 39.000 0.022 0.000 1.130 246 F HN 0.568 nan 8.300 nan 0.000 0.458 247 N N 2.449 120.997 118.700 -0.253 0.000 2.455 247 N HA 0.204 4.923 4.740 -0.035 0.000 0.285 247 N C -1.490 174.015 175.510 -0.007 0.000 1.080 247 N CA -0.598 52.360 53.050 -0.153 0.000 0.932 247 N CB 1.144 39.457 38.487 -0.289 0.000 1.610 247 N HN 0.838 nan 8.380 nan 0.000 0.493 248 N N 0.882 119.607 118.700 0.041 0.000 2.708 248 N HA -0.160 4.558 4.740 -0.035 0.000 0.255 248 N C -1.491 174.051 175.510 0.054 0.000 1.046 248 N CA 0.257 53.335 53.050 0.046 0.000 0.715 248 N CB -0.547 37.968 38.487 0.046 0.000 0.895 248 N HN 0.165 nan 8.380 nan 0.000 0.545 249 V N 0.797 120.746 119.914 0.058 0.000 2.328 249 V HA 0.284 4.382 4.120 -0.035 0.000 0.278 249 V C 1.495 177.590 176.094 0.001 0.000 1.021 249 V CA 0.134 62.467 62.300 0.055 0.000 0.838 249 V CB 1.294 33.185 31.823 0.113 0.000 0.999 249 V HN 0.545 nan 8.190 nan 0.000 0.447 250 T N -0.490 114.061 114.554 -0.005 0.000 3.037 250 T HA -0.006 4.323 4.350 -0.035 0.000 0.251 250 T C 1.266 175.940 174.700 -0.043 0.000 1.079 250 T CA 0.857 62.943 62.100 -0.023 0.000 1.067 250 T CB 0.379 69.242 68.868 -0.009 0.000 0.948 250 T HN 0.536 nan 8.240 nan 0.000 0.496 251 T N 1.753 116.279 114.554 -0.045 0.000 3.151 251 T HA 0.368 4.697 4.350 -0.035 0.000 0.239 251 T C 0.418 175.071 174.700 -0.079 0.000 0.979 251 T CA 0.527 62.593 62.100 -0.055 0.000 1.194 251 T CB 0.308 69.152 68.868 -0.041 0.000 0.982 251 T HN 0.639 nan 8.240 nan 0.000 0.428 252 S N -0.526 115.126 115.700 -0.079 0.000 2.565 252 S HA 0.680 5.129 4.470 -0.035 0.000 0.274 252 S C 0.111 174.653 174.600 -0.096 0.000 1.144 252 S CA -0.481 57.654 58.200 -0.109 0.000 0.849 252 S CB 1.399 64.549 63.200 -0.085 0.000 1.103 252 S HN 0.326 nan 8.310 nan 0.000 0.455 253 G N 0.817 109.532 108.800 -0.140 0.000 3.226 253 G HA2 0.498 4.437 3.960 -0.035 0.000 0.190 253 G HA3 0.498 4.437 3.960 -0.035 0.000 0.190 253 G C -0.141 174.702 174.900 -0.094 0.000 1.988 253 G CA -0.878 44.165 45.100 -0.095 0.000 0.859 253 G HN 0.797 nan 8.290 nan 0.000 0.631 254 I N 2.054 122.546 120.570 -0.130 0.000 2.505 254 I HA 0.108 4.257 4.170 -0.035 0.000 0.287 254 I C -0.447 175.611 176.117 -0.098 0.000 1.104 254 I CA -0.108 61.138 61.300 -0.090 0.000 1.387 254 I CB 0.596 38.559 38.000 -0.060 0.000 1.404 254 I HN 0.113 nan 8.210 nan 0.000 0.528 255 N N 7.009 125.685 118.700 -0.042 0.000 2.564 255 N HA 0.308 5.027 4.740 -0.035 0.000 0.248 255 N C -1.127 174.413 175.510 0.050 0.000 0.986 255 N CA -0.372 52.678 53.050 -0.001 0.000 0.921 255 N CB 1.240 39.718 38.487 -0.016 0.000 1.136 255 N HN 0.210 nan 8.380 nan 0.000 0.509 256 V N 4.084 124.078 119.914 0.132 0.000 2.407 256 V HA 0.579 4.677 4.120 -0.035 0.000 0.278 256 V C 0.453 176.567 176.094 0.033 0.000 1.037 256 V CA -0.478 61.905 62.300 0.140 0.000 0.900 256 V CB 0.871 32.867 31.823 0.288 0.000 0.983 256 V HN 0.513 nan 8.190 nan 0.000 0.459 257 R N 3.242 123.708 120.500 -0.056 0.000 2.817 257 R HA 0.662 4.981 4.340 -0.035 0.000 0.268 257 R C -0.448 175.671 176.300 -0.301 0.000 1.027 257 R CA -1.104 54.898 56.100 -0.163 0.000 0.928 257 R CB 1.110 31.328 30.300 -0.137 0.000 1.228 257 R HN 0.460 nan 8.270 nan 0.000 0.469 258 M N 0.756 120.127 119.600 -0.381 0.000 2.302 258 M HA -0.201 4.258 4.480 -0.035 0.000 0.200 258 M C 0.624 176.654 176.300 -0.451 0.000 0.366 258 M CA 1.545 56.481 55.300 -0.606 0.000 0.440 258 M CB -2.479 29.299 32.600 -1.371 0.000 1.475 258 M HN 1.188 nan 8.290 nan 0.000 0.905 259 G N -1.435 107.257 108.800 -0.180 0.000 2.184 259 G HA2 -0.184 3.755 3.960 -0.035 0.000 0.264 259 G HA3 -0.184 3.755 3.960 -0.035 0.000 0.264 259 G C 0.587 175.551 174.900 0.107 0.000 0.975 259 G CA 0.705 45.838 45.100 0.056 0.000 0.642 259 G HN 1.380 nan 8.290 nan 0.000 0.536 260 G N -0.429 108.380 108.800 0.015 0.000 2.491 260 G HA2 0.474 4.413 3.960 -0.035 0.000 0.238 260 G HA3 0.474 4.413 3.960 -0.035 0.000 0.238 260 G C -0.012 174.995 174.900 0.178 0.000 1.277 260 G CA 0.053 45.215 45.100 0.104 0.000 0.851 260 G HN 0.788 nan 8.290 nan 0.000 0.573 261 I N 0.825 121.519 120.570 0.208 0.000 2.465 261 I HA 0.534 4.683 4.170 -0.035 0.000 0.291 261 I C 0.170 176.526 176.117 0.397 0.000 1.014 261 I CA -0.827 60.635 61.300 0.270 0.000 1.093 261 I CB 2.291 40.382 38.000 0.152 0.000 1.267 261 I HN 0.566 nan 8.210 nan 0.000 0.431 262 A N 5.708 128.802 122.820 0.457 0.000 2.319 262 A HA 0.476 4.775 4.320 -0.035 0.000 0.310 262 A C -0.519 177.367 177.584 0.503 0.000 1.152 262 A CA -0.695 51.639 52.037 0.495 0.000 0.783 262 A CB 1.037 20.285 19.000 0.413 0.000 1.184 262 A HN 0.724 nan 8.150 nan 0.000 0.474 263 K N 3.697 124.358 120.400 0.434 0.000 2.292 263 K HA 0.430 4.729 4.320 -0.035 0.000 0.290 263 K C -1.118 175.705 176.600 0.372 0.000 1.083 263 K CA -0.022 56.422 56.287 0.260 0.000 0.918 263 K CB -0.017 32.326 32.500 -0.263 0.000 1.089 263 K HN 0.665 nan 8.250 nan 0.000 0.473 264 I N 4.402 125.189 120.570 0.363 0.000 2.330 264 I HA 0.203 4.352 4.170 -0.035 0.000 0.286 264 I C -0.276 176.051 176.117 0.351 0.000 1.025 264 I CA -0.379 61.142 61.300 0.368 0.000 1.197 264 I CB 1.214 39.424 38.000 0.350 0.000 1.358 264 I HN 0.624 nan 8.210 nan 0.000 0.467 265 E N 4.464 124.873 120.200 0.347 0.000 2.256 265 E HA 0.326 4.655 4.350 -0.035 0.000 0.268 265 E C -0.266 176.504 176.600 0.283 0.000 0.877 265 E CA -0.498 56.086 56.400 0.308 0.000 0.757 265 E CB 1.580 31.481 29.700 0.335 0.000 1.183 265 E HN 0.546 nan 8.360 nan 0.000 0.418 266 S N 2.010 117.848 115.700 0.230 0.000 3.521 266 S HA -0.233 4.216 4.470 -0.035 0.000 0.362 266 S C -0.385 174.314 174.600 0.164 0.000 1.044 266 S CA 1.145 59.460 58.200 0.192 0.000 1.091 266 S CB -1.572 61.742 63.200 0.190 0.000 0.908 266 S HN 0.670 nan 8.310 nan 0.000 0.473 267 N N -0.227 118.564 118.700 0.151 0.000 2.434 267 N HA 0.583 5.302 4.740 -0.035 0.000 0.266 267 N C -0.438 175.083 175.510 0.020 0.000 1.223 267 N CA -0.454 52.608 53.050 0.020 0.000 0.972 267 N CB 0.443 38.822 38.487 -0.180 0.000 1.207 267 N HN 0.362 nan 8.380 nan 0.000 0.525 268 Y N 0.811 121.038 120.300 -0.122 0.000 2.376 268 Y HA 0.428 4.957 4.550 -0.036 0.000 0.326 268 Y C -1.485 174.438 175.900 0.038 0.000 0.970 268 Y CA -0.797 57.345 58.100 0.071 0.000 1.248 268 Y CB 0.310 38.837 38.460 0.111 0.000 1.117 268 Y HN 0.386 nan 8.280 nan 0.000 0.476 269 F N 4.822 124.932 119.950 0.267 0.000 2.436 269 F HA 0.468 4.973 4.527 -0.036 0.000 0.340 269 F C -0.304 175.610 175.800 0.189 0.000 1.113 269 F CA -0.539 57.580 58.000 0.200 0.000 1.022 269 F CB 1.523 40.537 39.000 0.023 0.000 1.128 269 F HN 0.483 nan 8.300 nan 0.000 0.466 270 E N 0.455 120.891 120.200 0.394 0.000 2.390 270 E HA 0.365 4.694 4.350 -0.035 0.000 0.280 270 E C -1.240 175.469 176.600 0.182 0.000 0.992 270 E CA -1.369 55.200 56.400 0.282 0.000 0.790 270 E CB 1.183 31.111 29.700 0.379 0.000 1.248 270 E HN 0.631 nan 8.360 nan 0.000 0.447 271 N N 0.234 119.006 118.700 0.119 0.000 2.688 271 N HA -0.228 4.491 4.740 -0.035 0.000 0.258 271 N C -1.201 174.332 175.510 0.038 0.000 1.016 271 N CA 0.984 54.074 53.050 0.066 0.000 0.747 271 N CB -1.087 37.445 38.487 0.075 0.000 0.895 271 N HN 0.570 nan 8.380 nan 0.000 0.543 272 I N -0.506 120.059 120.570 -0.008 0.000 2.569 272 I HA 0.290 4.439 4.170 -0.035 0.000 0.290 272 I C -0.755 175.226 176.117 -0.227 0.000 1.088 272 I CA -0.911 60.352 61.300 -0.062 0.000 1.047 272 I CB 1.350 39.360 38.000 0.017 0.000 1.237 272 I HN 0.011 nan 8.210 nan 0.000 0.421 273 K N 5.766 126.029 120.400 -0.228 0.000 2.156 273 K HA 0.410 4.709 4.320 -0.035 0.000 0.271 273 K C -0.116 176.227 176.600 -0.428 0.000 0.995 273 K CA -0.220 55.870 56.287 -0.328 0.000 0.890 273 K CB 0.705 33.095 32.500 -0.183 0.000 1.073 273 K HN 0.769 nan 8.250 nan 0.000 0.454 274 N N 3.913 122.209 118.700 -0.673 0.000 2.669 274 N HA -0.168 4.551 4.740 -0.035 0.000 0.266 274 N C -2.182 172.952 175.510 -0.625 0.000 1.024 274 N CA -0.000 52.671 53.050 -0.631 0.000 0.766 274 N CB -0.376 38.009 38.487 -0.171 0.000 0.898 274 N HN 0.569 nan 8.380 nan 0.000 0.548 275 P HA -0.119 nan 4.420 nan 0.000 0.217 275 P C 0.097 176.995 177.300 -0.671 0.000 1.150 275 P CA 1.216 63.886 63.100 -0.717 0.000 0.832 275 P CB 0.476 31.648 31.700 -0.881 0.000 0.787 276 V N -0.664 118.826 119.914 -0.707 0.000 2.482 276 V HA 0.488 4.587 4.120 -0.035 0.000 0.295 276 V C -0.099 175.603 176.094 -0.653 0.000 1.026 276 V CA -0.272 61.575 62.300 -0.754 0.000 0.856 276 V CB 1.654 32.820 31.823 -1.096 0.000 1.001 276 V HN 0.052 nan 8.190 nan 0.000 0.424 277 T N 2.567 116.838 114.554 -0.472 0.000 2.816 277 T HA 0.636 4.965 4.350 -0.035 0.000 0.299 277 T C -1.418 173.386 174.700 0.173 0.000 1.230 277 T CA -0.352 61.682 62.100 -0.108 0.000 1.007 277 T CB 2.123 71.013 68.868 0.037 0.000 1.289 277 T HN 0.657 nan 8.240 nan 0.000 0.508 278 S N 1.299 117.195 115.700 0.326 0.000 2.707 278 S HA 0.746 5.195 4.470 -0.035 0.000 0.303 278 S C -1.078 173.605 174.600 0.138 0.000 1.132 278 S CA -0.763 57.563 58.200 0.210 0.000 1.046 278 S CB 0.155 63.431 63.200 0.128 0.000 1.004 278 S HN 0.886 nan 8.310 nan 0.000 0.483 279 R N 2.837 123.382 120.500 0.075 0.000 2.680 279 R HA 0.572 4.891 4.340 -0.035 0.000 0.269 279 R C -1.160 175.145 176.300 0.009 0.000 1.026 279 R CA -0.762 55.375 56.100 0.062 0.000 0.889 279 R CB 0.651 30.979 30.300 0.047 0.000 1.241 279 R HN 0.423 nan 8.270 nan 0.000 0.463 280 D N -0.650 119.751 120.400 0.002 0.000 3.006 280 D HA -0.133 4.486 4.640 -0.035 0.000 0.205 280 D C -0.678 175.605 176.300 -0.028 0.000 1.075 280 D CA 1.526 55.516 54.000 -0.017 0.000 1.000 280 D CB -0.885 39.901 40.800 -0.022 0.000 1.097 280 D HN 0.512 nan 8.370 nan 0.000 0.426 281 S N -0.865 114.811 115.700 -0.041 0.000 2.681 281 S HA 0.417 4.866 4.470 -0.035 0.000 0.299 281 S C 1.445 176.011 174.600 -0.057 0.000 1.113 281 S CA 0.021 58.182 58.200 -0.065 0.000 1.013 281 S CB 1.984 65.115 63.200 -0.114 0.000 1.076 281 S HN 0.220 nan 8.310 nan 0.000 0.534 282 S N 0.824 116.490 115.700 -0.056 0.000 2.419 282 S HA 0.003 4.452 4.470 -0.035 0.000 0.233 282 S C 0.246 174.814 174.600 -0.053 0.000 1.016 282 S CA 0.768 58.944 58.200 -0.040 0.000 0.974 282 S CB -0.230 62.956 63.200 -0.024 0.000 0.786 282 S HN 0.716 nan 8.310 nan 0.000 0.492 283 E N 0.507 120.654 120.200 -0.088 0.000 2.314 283 E HA 0.566 4.895 4.350 -0.035 0.000 0.272 283 E C -0.472 176.025 176.600 -0.172 0.000 0.884 283 E CA -0.866 55.470 56.400 -0.107 0.000 0.753 283 E CB 2.227 31.877 29.700 -0.083 0.000 1.213 283 E HN 0.469 nan 8.360 nan 0.000 0.432 284 I N -1.117 119.320 120.570 -0.221 0.000 2.945 284 I HA 0.618 4.767 4.170 -0.035 0.000 0.292 284 I C 0.488 176.282 176.117 -0.537 0.000 1.093 284 I CA -0.224 60.867 61.300 -0.348 0.000 1.336 284 I CB 0.668 38.419 38.000 -0.415 0.000 1.435 284 I HN 0.455 nan 8.210 nan 0.000 0.593 285 G N 2.145 110.622 108.800 -0.538 0.000 2.597 285 G HA2 0.666 4.605 3.960 -0.035 0.000 0.317 285 G HA3 0.666 4.605 3.960 -0.035 0.000 0.317 285 G C -1.687 172.706 174.900 -0.845 0.000 1.230 285 G CA -0.670 44.115 45.100 -0.526 0.000 0.996 285 G HN 0.645 nan 8.290 nan 0.000 0.490 286 Y N -1.618 118.577 120.300 -0.175 0.000 2.602 286 Y HA 0.689 5.218 4.550 -0.035 0.000 0.342 286 Y C -0.737 175.126 175.900 -0.062 0.000 1.029 286 Y CA -0.810 57.051 58.100 -0.398 0.000 1.080 286 Y CB 2.248 40.533 38.460 -0.291 0.000 1.284 286 Y HN 0.815 nan 8.280 nan 0.000 0.485 287 W N -0.314 121.127 121.300 0.234 0.000 3.127 287 W HA 0.607 5.245 4.660 -0.037 0.000 0.330 287 W C -1.909 174.730 176.519 0.199 0.000 1.187 287 W CA -1.011 56.455 57.345 0.203 0.000 1.198 287 W CB 1.013 30.558 29.460 0.142 0.000 1.408 287 W HN 0.293 nan 8.180 nan 0.000 0.529 288 D N 2.690 123.372 120.400 0.470 0.000 2.441 288 D HA 0.399 5.018 4.640 -0.035 0.000 0.231 288 D C -1.266 175.246 176.300 0.353 0.000 1.073 288 D CA -0.294 53.920 54.000 0.356 0.000 0.850 288 D CB 1.002 41.990 40.800 0.314 0.000 1.062 288 D HN 0.570 nan 8.370 nan 0.000 0.524 289 L N 4.441 125.874 121.223 0.349 0.000 2.282 289 L HA 0.549 4.868 4.340 -0.035 0.000 0.288 289 L C -0.539 176.481 176.870 0.251 0.000 1.033 289 L CA -0.772 54.263 54.840 0.326 0.000 0.807 289 L CB 1.144 43.425 42.059 0.370 0.000 1.209 289 L HN 0.288 nan 8.230 nan 0.000 0.423 290 I N 2.550 123.257 120.570 0.229 0.000 2.692 290 I HA 0.410 4.559 4.170 -0.035 0.000 0.293 290 I C -0.032 176.179 176.117 0.157 0.000 1.200 290 I CA -0.619 60.783 61.300 0.170 0.000 1.036 290 I CB 1.789 39.876 38.000 0.145 0.000 1.258 290 I HN 0.426 nan 8.210 nan 0.000 0.421 291 N N 1.924 120.690 118.700 0.110 0.000 2.708 291 N HA -0.234 4.484 4.740 -0.035 0.000 0.251 291 N C -0.470 175.096 175.510 0.094 0.000 1.123 291 N CA 0.706 53.809 53.050 0.089 0.000 0.739 291 N CB -1.466 37.082 38.487 0.102 0.000 1.113 291 N HN 0.875 nan 8.380 nan 0.000 0.561 292 N N 0.177 118.924 118.700 0.080 0.000 2.497 292 N HA 0.087 4.806 4.740 -0.035 0.000 0.268 292 N C -0.134 175.341 175.510 -0.058 0.000 1.171 292 N CA -0.236 52.861 53.050 0.078 0.000 0.948 292 N CB 0.368 38.939 38.487 0.140 0.000 1.069 292 N HN 0.218 nan 8.380 nan 0.000 0.460 293 Y N 2.753 122.980 120.300 -0.121 0.000 2.436 293 Y HA 0.290 4.819 4.550 -0.036 0.000 0.343 293 Y C -0.665 175.038 175.900 -0.328 0.000 1.008 293 Y CA -0.602 57.342 58.100 -0.261 0.000 1.241 293 Y CB 0.476 38.732 38.460 -0.340 0.000 1.153 293 Y HN 0.204 nan 8.280 nan 0.000 0.521 294 V N 7.936 127.428 119.914 -0.703 0.000 2.311 294 V HA 0.453 4.552 4.120 -0.035 0.000 0.275 294 V C 0.694 176.480 176.094 -0.513 0.000 1.022 294 V CA -0.195 61.782 62.300 -0.540 0.000 0.830 294 V CB 0.503 31.871 31.823 -0.758 0.000 1.012 294 V HN 1.014 nan 8.190 nan 0.000 0.452 295 G N 3.674 112.357 108.800 -0.195 0.000 2.531 295 G HA2 0.473 4.412 3.960 -0.035 0.000 0.253 295 G HA3 0.473 4.412 3.960 -0.035 0.000 0.253 295 G C 0.310 175.222 174.900 0.021 0.000 1.439 295 G CA 0.041 45.126 45.100 -0.025 0.000 1.056 295 G HN 0.786 nan 8.290 nan 0.000 0.555 296 S N -2.079 113.676 115.700 0.091 0.000 2.632 296 S HA 0.485 4.934 4.470 -0.035 0.000 0.267 296 S C 1.030 175.679 174.600 0.081 0.000 1.276 296 S CA 0.486 58.731 58.200 0.075 0.000 0.998 296 S CB 1.098 64.348 63.200 0.083 0.000 0.953 296 S HN 2.351 nan 8.310 nan 0.000 0.547 297 G N 0.375 109.209 108.800 0.057 0.000 2.160 297 G HA2 -0.176 3.763 3.960 -0.035 0.000 0.244 297 G HA3 -0.176 3.763 3.960 -0.035 0.000 0.244 297 G C -0.094 174.809 174.900 0.004 0.000 1.022 297 G CA -0.035 45.088 45.100 0.039 0.000 0.741 297 G HN 0.700 nan 8.290 nan 0.000 0.508 298 I N 2.113 122.683 120.570 -0.000 0.000 2.396 298 I HA 0.411 4.559 4.170 -0.035 0.000 0.289 298 I C 1.069 177.095 176.117 -0.152 0.000 1.056 298 I CA 0.417 61.660 61.300 -0.095 0.000 1.365 298 I CB 0.107 38.113 38.000 0.009 0.000 1.407 298 I HN 0.359 nan 8.210 nan 0.000 0.509 299 T N 2.065 116.422 114.554 -0.328 0.000 2.916 299 T HA 0.726 5.055 4.350 -0.035 0.000 0.292 299 T C -1.145 173.240 174.700 -0.524 0.000 1.064 299 T CA -0.799 61.151 62.100 -0.249 0.000 1.011 299 T CB 1.914 70.717 68.868 -0.108 0.000 1.152 299 T HN 0.462 nan 8.240 nan 0.000 0.510 300 W N -0.696 120.575 121.300 -0.048 0.000 3.033 300 W HA 0.716 5.355 4.660 -0.036 0.000 0.336 300 W C 0.114 176.598 176.519 -0.058 0.000 1.173 300 W CA -0.720 56.584 57.345 -0.069 0.000 1.185 300 W CB 2.635 32.052 29.460 -0.072 0.000 1.425 300 W HN 1.178 nan 8.180 nan 0.000 0.536 301 G N 0.048 108.958 108.800 0.183 0.000 2.672 301 G HA2 0.632 4.571 3.960 -0.035 0.000 0.292 301 G HA3 0.632 4.571 3.960 -0.035 0.000 0.292 301 G C -1.557 173.330 174.900 -0.020 0.000 1.375 301 G CA -0.818 44.314 45.100 0.054 0.000 0.890 301 G HN 0.171 nan 8.290 nan 0.000 0.476 302 T N 2.918 117.404 114.554 -0.113 0.000 2.767 302 T HA 0.581 4.910 4.350 -0.035 0.000 0.284 302 T C -2.086 172.417 174.700 -0.329 0.000 0.973 302 T CA -0.730 61.171 62.100 -0.331 0.000 0.996 302 T CB 1.637 70.364 68.868 -0.236 0.000 0.927 302 T HN 0.469 nan 8.240 nan 0.000 0.456 303 P HA 0.265 nan 4.420 nan 0.000 0.275 303 P C -0.778 176.400 177.300 -0.203 0.000 1.227 303 P CA -0.508 62.428 63.100 -0.274 0.000 0.781 303 P CB 0.667 32.209 31.700 -0.263 0.000 0.906 304 D N 0.859 121.185 120.400 -0.123 0.000 2.390 304 D HA 0.465 5.084 4.640 -0.035 0.000 0.249 304 D C 1.071 177.330 176.300 -0.068 0.000 1.144 304 D CA 1.003 54.953 54.000 -0.084 0.000 0.880 304 D CB 0.875 41.638 40.800 -0.061 0.000 1.182 304 D HN 0.711 nan 8.370 nan 0.000 0.451 305 G N 0.432 109.202 108.800 -0.051 0.000 2.334 305 G HA2 -0.022 3.917 3.960 -0.035 0.000 0.315 305 G HA3 -0.022 3.917 3.960 -0.035 0.000 0.315 305 G C 0.201 175.090 174.900 -0.017 0.000 1.284 305 G CA 0.065 45.146 45.100 -0.032 0.000 0.985 305 G HN 0.337 nan 8.290 nan 0.000 0.504 306 S N -0.906 114.792 115.700 -0.004 0.000 2.520 306 S HA 0.267 4.716 4.470 -0.035 0.000 0.219 306 S C 1.008 175.622 174.600 0.024 0.000 1.028 306 S CA 0.797 59.003 58.200 0.010 0.000 0.921 306 S CB -0.234 62.969 63.200 0.004 0.000 0.844 306 S HN 0.567 nan 8.310 nan 0.000 0.495 307 K N 3.055 123.467 120.400 0.019 0.000 2.414 307 K HA 0.201 4.500 4.320 -0.035 0.000 0.272 307 K C -2.413 174.227 176.600 0.067 0.000 0.993 307 K CA -1.202 55.100 56.287 0.025 0.000 0.964 307 K CB 0.063 32.568 32.500 0.009 0.000 0.925 307 K HN 0.290 nan 8.250 nan 0.000 0.487 308 P HA -0.023 nan 4.420 nan 0.000 0.269 308 P C -1.351 176.012 177.300 0.106 0.000 1.209 308 P CA 0.134 63.262 63.100 0.048 0.000 0.776 308 P CB 0.305 31.989 31.700 -0.027 0.000 0.876 309 Y N -0.377 119.894 120.300 -0.049 0.000 2.644 309 Y HA 0.805 5.334 4.550 -0.036 0.000 0.338 309 Y C -1.851 174.032 175.900 -0.029 0.000 1.119 309 Y CA -1.629 56.450 58.100 -0.035 0.000 1.060 309 Y CB 1.052 39.502 38.460 -0.017 0.000 1.294 309 Y HN 0.631 nan 8.280 nan 0.000 0.472 310 A N 2.452 125.274 122.820 0.003 0.000 2.520 310 A HA 0.688 4.986 4.320 -0.035 0.000 0.298 310 A C -1.997 175.717 177.584 0.216 0.000 1.051 310 A CA -0.930 51.078 52.037 -0.048 0.000 0.690 310 A CB 1.348 20.335 19.000 -0.023 0.000 1.281 310 A HN 0.724 nan 8.150 nan 0.000 0.402 311 N N 0.941 119.671 118.700 0.049 0.000 2.354 311 N HA 0.532 5.251 4.740 -0.035 0.000 0.287 311 N C -0.168 175.088 175.510 -0.424 0.000 1.016 311 N CA -0.065 52.914 53.050 -0.119 0.000 0.871 311 N CB 1.979 40.348 38.487 -0.197 0.000 1.299 311 N HN 0.802 nan 8.380 nan 0.000 0.482 312 A N 1.717 124.197 122.820 -0.568 0.000 3.029 312 A HA 0.113 4.412 4.320 -0.035 0.000 0.251 312 A C 1.184 178.104 177.584 -1.108 0.000 1.749 312 A CA -0.114 51.535 52.037 -0.646 0.000 1.386 312 A CB -0.876 17.611 19.000 -0.854 0.000 1.043 312 A HN 0.621 nan 8.150 nan 0.000 0.638 313 T N 0.425 114.242 114.554 -1.229 0.000 2.833 313 T HA -0.104 4.225 4.350 -0.035 0.000 0.269 313 T C 1.425 175.815 174.700 -0.516 0.000 1.054 313 T CA 1.633 62.959 62.100 -1.290 0.000 1.135 313 T CB -0.146 68.092 68.868 -1.049 0.000 0.869 313 T HN 0.659 nan 8.240 nan 0.000 0.466 314 N N -0.850 117.657 118.700 -0.321 0.000 2.203 314 N HA 0.064 4.783 4.740 -0.035 0.000 0.207 314 N C -0.559 175.057 175.510 0.175 0.000 1.130 314 N CA -0.065 52.977 53.050 -0.015 0.000 0.861 314 N CB 0.281 38.753 38.487 -0.025 0.000 1.005 314 N HN 0.473 nan 8.380 nan 0.000 0.507 315 W N 0.946 122.217 121.300 -0.049 0.000 4.706 315 W HA -0.163 4.476 4.660 -0.035 0.000 0.366 315 W C -0.155 176.397 176.519 0.056 0.000 1.382 315 W CA -0.074 57.264 57.345 -0.012 0.000 0.832 315 W CB -1.802 27.647 29.460 -0.018 0.000 2.504 315 W HN 0.021 nan 8.180 nan 0.000 1.403 316 I N 1.278 121.967 120.570 0.198 0.000 2.392 316 I HA 0.290 4.439 4.170 -0.035 0.000 0.295 316 I C 0.880 177.173 176.117 0.293 0.000 0.985 316 I CA -0.164 61.256 61.300 0.200 0.000 1.221 316 I CB 1.260 39.327 38.000 0.111 0.000 1.366 316 I HN -0.161 nan 8.210 nan 0.000 0.467 317 S N 4.717 120.573 115.700 0.260 0.000 2.549 317 S HA 0.082 4.531 4.470 -0.035 0.000 0.283 317 S C 1.261 175.917 174.600 0.094 0.000 1.320 317 S CA -0.192 58.172 58.200 0.273 0.000 1.058 317 S CB 0.788 64.115 63.200 0.211 0.000 0.882 317 S HN 0.776 nan 8.310 nan 0.000 0.498 318 T N 0.202 114.702 114.554 -0.091 0.000 3.015 318 T HA 0.318 4.647 4.350 -0.035 0.000 0.250 318 T C 0.309 174.931 174.700 -0.131 0.000 1.057 318 T CA 0.149 62.124 62.100 -0.209 0.000 1.066 318 T CB 0.096 68.640 68.868 -0.540 0.000 0.959 318 T HN 0.431 nan 8.240 nan 0.000 0.488 319 K N 0.397 120.751 120.400 -0.077 0.000 2.546 319 K HA 0.561 4.860 4.320 -0.035 0.000 0.264 319 K C -1.745 174.875 176.600 0.033 0.000 0.937 319 K CA -0.777 55.459 56.287 -0.085 0.000 0.833 319 K CB 3.575 35.957 32.500 -0.196 0.000 1.378 319 K HN 0.002 nan 8.250 nan 0.000 0.432 320 V N 3.533 123.458 119.914 0.019 0.000 2.614 320 V HA 0.212 4.311 4.120 -0.035 0.000 0.291 320 V C -0.419 175.746 176.094 0.119 0.000 1.049 320 V CA -0.202 62.150 62.300 0.087 0.000 1.038 320 V CB 0.279 32.134 31.823 0.054 0.000 0.980 320 V HN 0.620 nan 8.190 nan 0.000 0.481 321 F N 10.075 130.052 119.950 0.046 0.000 2.590 321 F HA 0.279 4.784 4.527 -0.036 0.000 0.389 321 F C -0.830 174.986 175.800 0.027 0.000 1.049 321 F CA -1.468 56.562 58.000 0.052 0.000 1.199 321 F CB 0.913 39.945 39.000 0.053 0.000 1.058 321 F HN 0.515 nan 8.300 nan 0.000 0.556 322 P HA -0.083 nan 4.420 nan 0.000 0.233 322 P C -0.843 176.379 177.300 -0.131 0.000 1.167 322 P CA 0.891 63.868 63.100 -0.205 0.000 0.770 322 P CB 0.076 31.628 31.700 -0.247 0.000 0.837 323 E N -1.896 118.224 120.200 -0.134 0.000 2.449 323 E HA 0.406 4.735 4.350 -0.035 0.000 0.278 323 E C -1.064 175.653 176.600 0.195 0.000 0.992 323 E CA -1.051 55.362 56.400 0.022 0.000 0.807 323 E CB 0.707 30.404 29.700 -0.004 0.000 1.350 323 E HN -0.282 nan 8.360 nan 0.000 0.462 324 S N 0.368 116.151 115.700 0.137 0.000 2.549 324 S HA 0.066 4.515 4.470 -0.035 0.000 0.286 324 S C 1.089 175.773 174.600 0.139 0.000 1.314 324 S CA -0.376 57.890 58.200 0.110 0.000 1.062 324 S CB 0.100 63.332 63.200 0.054 0.000 0.865 324 S HN 0.556 nan 8.310 nan 0.000 0.498 325 L N 4.457 125.654 121.223 -0.044 0.000 2.131 325 L HA 0.091 4.410 4.340 -0.035 0.000 0.210 325 L C 2.161 178.867 176.870 -0.273 0.000 1.092 325 L CA 0.937 55.580 54.840 -0.328 0.000 0.759 325 L CB -0.819 40.603 42.059 -1.061 0.000 0.903 325 L HN 1.060 nan 8.230 nan 0.000 0.435 326 G N -0.991 107.713 108.800 -0.160 0.000 2.136 326 G HA2 -0.311 3.628 3.960 -0.035 0.000 0.242 326 G HA3 -0.311 3.628 3.960 -0.035 0.000 0.242 326 G C -0.011 174.940 174.900 0.086 0.000 0.989 326 G CA 0.350 45.464 45.100 0.023 0.000 0.682 326 G HN 0.523 nan 8.290 nan 0.000 0.522 327 Y N -2.010 118.308 120.300 0.030 0.000 2.625 327 Y HA 0.804 5.333 4.550 -0.035 0.000 0.338 327 Y C -0.325 175.632 175.900 0.094 0.000 1.123 327 Y CA -2.345 55.779 58.100 0.040 0.000 1.046 327 Y CB 1.049 39.512 38.460 0.005 0.000 1.299 327 Y HN 0.028 nan 8.280 nan 0.000 0.464 328 I N 3.228 124.006 120.570 0.347 0.000 2.385 328 I HA 0.325 4.474 4.170 -0.035 0.000 0.294 328 I C -0.770 175.565 176.117 0.363 0.000 0.988 328 I CA -0.993 60.444 61.300 0.229 0.000 1.265 328 I CB 0.658 38.715 38.000 0.095 0.000 1.388 328 I HN 0.842 nan 8.210 nan 0.000 0.480 329 Y N 1.696 122.046 120.300 0.083 0.000 2.544 329 Y HA 0.626 5.156 4.550 -0.034 0.000 0.342 329 Y C -0.738 175.158 175.900 -0.007 0.000 1.062 329 Y CA -1.248 56.878 58.100 0.043 0.000 1.023 329 Y CB 0.930 39.396 38.460 0.009 0.000 1.308 329 Y HN 0.384 nan 8.280 nan 0.000 0.457 330 T N 3.892 118.508 114.554 0.105 0.000 2.743 330 T HA 0.495 4.824 4.350 -0.035 0.000 0.292 330 T C -0.370 174.442 174.700 0.187 0.000 0.972 330 T CA -0.689 61.446 62.100 0.058 0.000 0.967 330 T CB 0.580 69.504 68.868 0.094 0.000 0.926 330 T HN 0.803 nan 8.240 nan 0.000 0.459 331 V N 2.305 122.274 119.914 0.092 0.000 2.461 331 V HA 0.472 4.571 4.120 -0.035 0.000 0.275 331 V C 0.484 176.693 176.094 0.192 0.000 1.047 331 V CA -0.741 61.672 62.300 0.189 0.000 0.955 331 V CB 0.448 32.339 31.823 0.112 0.000 0.988 331 V HN 0.792 nan 8.190 nan 0.000 0.471 332 T N 7.799 122.510 114.554 0.261 0.000 2.870 332 T HA 0.279 4.608 4.350 -0.035 0.000 0.300 332 T C -2.304 172.478 174.700 0.136 0.000 0.989 332 T CA -0.388 61.834 62.100 0.203 0.000 1.139 332 T CB 0.639 69.663 68.868 0.261 0.000 0.920 332 T HN 0.708 nan 8.240 nan 0.000 0.537 333 P HA 0.073 nan 4.420 nan 0.000 0.262 333 P C 0.538 177.895 177.300 0.095 0.000 1.182 333 P CA -0.023 63.130 63.100 0.088 0.000 0.761 333 P CB 0.332 32.072 31.700 0.067 0.000 0.795 334 A N 4.982 127.874 122.820 0.119 0.000 1.917 334 A HA -0.245 4.054 4.320 -0.035 0.000 0.219 334 A C 2.127 179.796 177.584 0.143 0.000 1.182 334 A CA 2.279 54.407 52.037 0.151 0.000 0.633 334 A CB -1.521 17.589 19.000 0.184 0.000 0.819 334 A HN 0.549 nan 8.150 nan 0.000 0.448 335 A N -1.110 121.767 122.820 0.095 0.000 2.019 335 A HA -0.154 4.144 4.320 -0.035 0.000 0.219 335 A C 1.992 179.542 177.584 -0.056 0.000 1.164 335 A CA 1.523 53.513 52.037 -0.079 0.000 0.644 335 A CB -0.396 18.628 19.000 0.041 0.000 0.805 335 A HN 0.692 nan 8.150 nan 0.000 0.449 336 Q N -0.777 119.010 119.800 -0.021 0.000 2.425 336 Q HA 0.091 4.410 4.340 -0.035 0.000 0.204 336 Q C 1.703 177.632 176.000 -0.118 0.000 0.933 336 Q CA 0.373 56.135 55.803 -0.068 0.000 0.939 336 Q CB 0.105 28.833 28.738 -0.016 0.000 1.044 336 Q HN 0.465 nan 8.270 nan 0.000 0.513 337 V N 1.591 121.456 119.914 -0.081 0.000 2.343 337 V HA -0.325 3.774 4.120 -0.035 0.000 0.247 337 V C 2.325 178.199 176.094 -0.368 0.000 1.051 337 V CA 2.089 64.318 62.300 -0.119 0.000 1.036 337 V CB -0.453 31.370 31.823 0.001 0.000 0.654 337 V HN 0.354 nan 8.190 nan 0.000 0.451 338 K N 0.359 120.287 120.400 -0.787 0.000 2.001 338 K HA -0.253 4.046 4.320 -0.035 0.000 0.214 338 K C 2.172 178.264 176.600 -0.846 0.000 1.050 338 K CA 2.028 57.513 56.287 -1.337 0.000 0.934 338 K CB -0.437 30.891 32.500 -1.954 0.000 0.718 338 K HN 0.411 nan 8.250 nan 0.000 0.443 339 A N 1.243 123.727 122.820 -0.560 0.000 1.877 339 A HA -0.195 4.104 4.320 -0.035 0.000 0.216 339 A C 2.041 179.477 177.584 -0.247 0.000 1.186 339 A CA 2.040 53.865 52.037 -0.352 0.000 0.620 339 A CB -0.584 18.270 19.000 -0.244 0.000 0.822 339 A HN 0.408 nan 8.150 nan 0.000 0.443 340 K N 0.039 120.329 120.400 -0.182 0.000 2.032 340 K HA -0.085 4.214 4.320 -0.035 0.000 0.209 340 K C 1.645 178.213 176.600 -0.054 0.000 1.048 340 K CA 2.167 58.415 56.287 -0.064 0.000 0.927 340 K CB -0.877 31.644 32.500 0.035 0.000 0.712 340 K HN 0.170 nan 8.250 nan 0.000 0.441 341 V N 1.000 120.838 119.914 -0.127 0.000 2.358 341 V HA -0.181 3.918 4.120 -0.035 0.000 0.246 341 V C 2.345 178.315 176.094 -0.208 0.000 1.047 341 V CA 1.876 64.094 62.300 -0.137 0.000 1.035 341 V CB -0.383 31.329 31.823 -0.184 0.000 0.658 341 V HN 0.305 nan 8.190 nan 0.000 0.452 342 I N 0.583 120.971 120.570 -0.302 0.000 2.248 342 I HA -0.289 3.860 4.170 -0.035 0.000 0.248 342 I C 2.531 178.518 176.117 -0.217 0.000 1.107 342 I CA 1.676 62.792 61.300 -0.307 0.000 1.373 342 I CB -0.442 37.357 38.000 -0.335 0.000 1.055 342 I HN 0.308 nan 8.210 nan 0.000 0.418 343 A N -0.124 122.602 122.820 -0.156 0.000 2.016 343 A HA -0.131 4.168 4.320 -0.035 0.000 0.217 343 A C 2.248 179.803 177.584 -0.047 0.000 1.162 343 A CA 1.963 53.942 52.037 -0.097 0.000 0.662 343 A CB -0.605 18.347 19.000 -0.079 0.000 0.812 343 A HN 0.518 nan 8.150 nan 0.000 0.450 344 T N -4.353 110.197 114.554 -0.007 0.000 2.955 344 T HA 0.569 4.898 4.350 -0.035 0.000 0.251 344 T C 0.772 175.563 174.700 0.152 0.000 1.002 344 T CA 0.520 62.676 62.100 0.095 0.000 0.970 344 T CB -0.272 68.704 68.868 0.180 0.000 1.091 344 T HN 0.551 nan 8.240 nan 0.000 0.495 345 A N 0.914 123.751 122.820 0.029 0.000 2.388 345 A HA 0.728 5.026 4.320 -0.035 0.000 0.257 345 A C 1.050 178.638 177.584 0.006 0.000 1.095 345 A CA 0.291 52.305 52.037 -0.039 0.000 0.791 345 A CB -0.664 18.226 19.000 -0.184 0.000 1.029 345 A HN 1.647 nan 8.150 nan 0.000 0.489 346 G N -0.367 108.477 108.800 0.073 0.000 2.592 346 G HA2 0.476 4.415 3.960 -0.035 0.000 0.684 346 G HA3 0.476 4.415 3.960 -0.035 0.000 0.684 346 G C 0.008 175.024 174.900 0.194 0.000 1.291 346 G CA -0.255 44.954 45.100 0.183 0.000 0.891 346 G HN 2.220 nan 8.290 nan 0.000 0.544 347 A N -0.839 122.079 122.820 0.163 0.000 2.332 347 A HA 0.829 5.128 4.320 -0.035 0.000 0.258 347 A C 1.937 179.579 177.584 0.096 0.000 1.087 347 A CA 1.708 53.815 52.037 0.118 0.000 0.802 347 A CB 0.330 19.394 19.000 0.107 0.000 1.042 347 A HN 2.986 nan 8.150 nan 0.000 0.489 348 G N 0.030 108.861 108.800 0.050 0.000 2.148 348 G HA2 -0.202 3.737 3.960 -0.035 0.000 0.254 348 G HA3 -0.202 3.737 3.960 -0.035 0.000 0.254 348 G C 0.509 175.411 174.900 0.003 0.000 0.981 348 G CA 0.624 45.742 45.100 0.029 0.000 0.670 348 G HN 0.635 nan 8.290 nan 0.000 0.528 349 K N 0.231 120.624 120.400 -0.011 0.000 2.399 349 K HA 0.185 4.484 4.320 -0.035 0.000 0.204 349 K C 1.066 177.595 176.600 -0.119 0.000 1.023 349 K CA 0.003 56.268 56.287 -0.037 0.000 1.127 349 K CB 0.105 32.621 32.500 0.028 0.000 0.856 349 K HN 0.467 nan 8.250 nan 0.000 0.514 350 N N 1.419 120.036 118.700 -0.138 0.000 2.714 350 N HA -0.224 4.495 4.740 -0.035 0.000 0.250 350 N C -0.327 175.004 175.510 -0.298 0.000 1.117 350 N CA 0.806 53.755 53.050 -0.169 0.000 0.719 350 N CB -1.559 36.860 38.487 -0.113 0.000 1.081 350 N HN 0.406 nan 8.380 nan 0.000 0.557 351 L N -4.296 116.594 121.223 -0.555 0.000 3.843 351 L HA -0.278 4.041 4.340 -0.035 0.000 0.411 351 L C 0.666 177.072 176.870 -0.774 0.000 1.205 351 L CA 0.545 54.720 54.840 -1.109 0.000 0.945 351 L CB -2.678 39.020 42.059 -0.601 0.000 1.929 351 L HN 0.471 nan 8.230 nan 0.000 0.934 352 A N 0.357 122.916 122.820 -0.434 0.000 2.498 352 A HA 0.470 4.769 4.320 -0.035 0.000 0.239 352 A C 0.691 178.137 177.584 -0.229 0.000 1.068 352 A CA 0.546 52.459 52.037 -0.208 0.000 0.766 352 A CB 0.366 19.305 19.000 -0.102 0.000 1.003 352 A HN 0.486 nan 8.150 nan 0.000 0.497 353 E N 0.000 120.065 120.200 -0.226 0.000 2.725 353 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 353 E CA 0.000 56.220 56.400 -0.300 0.000 0.976 353 E CB 0.000 29.556 29.700 -0.240 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440