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 2qx3_1_B DATA FIRST_RESID 24 DATA SEQUENCE GPVGYGAATT 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 QRRGLSHIYN 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 3.962 3.960 0.003 0.000 0.244 24 G C 0.000 174.586 174.900 -0.523 0.000 0.946 24 G CA 0.000 44.971 45.100 -0.215 0.000 0.502 25 P HA 0.456 nan 4.420 nan 0.000 0.271 25 P C -0.602 176.445 177.300 -0.420 0.000 1.216 25 P CA -0.060 62.294 63.100 -1.243 0.000 0.771 25 P CB 1.592 32.363 31.700 -1.547 0.000 0.864 26 V N 2.647 122.487 119.914 -0.122 0.000 2.555 26 V HA 0.753 4.875 4.120 0.003 0.000 0.302 26 V C 0.780 176.754 176.094 -0.201 0.000 1.038 26 V CA 0.692 62.946 62.300 -0.077 0.000 0.887 26 V CB 0.860 32.707 31.823 0.040 0.000 0.991 26 V HN 1.131 nan 8.190 nan 0.000 0.434 27 G N 3.334 111.755 108.800 -0.632 0.000 2.416 27 G HA2 -0.206 3.756 3.960 0.003 0.000 0.203 27 G HA3 -0.206 3.756 3.960 0.003 0.000 0.203 27 G C -0.042 174.264 174.900 -0.990 0.000 1.227 27 G CA 0.123 44.387 45.100 -1.395 0.000 1.041 27 G HN 0.476 nan 8.290 nan 0.000 0.546 28 Y N 1.489 121.537 120.300 -0.420 0.000 2.403 28 Y HA 0.135 4.688 4.550 0.004 0.000 0.291 28 Y C 2.843 178.784 175.900 0.067 0.000 1.143 28 Y CA 2.225 60.329 58.100 0.006 0.000 1.257 28 Y CB -0.196 38.314 38.460 0.083 0.000 0.984 28 Y HN 0.716 nan 8.280 nan 0.000 0.550 29 G N -1.402 107.469 108.800 0.119 0.000 3.371 29 G HA2 0.247 4.209 3.960 0.003 0.000 0.248 29 G HA3 0.247 4.209 3.960 0.003 0.000 0.248 29 G C 1.619 176.482 174.900 -0.061 0.000 1.161 29 G CA 0.420 45.570 45.100 0.083 0.000 0.796 29 G HN 0.367 nan 8.290 nan 0.000 0.539 30 A N 0.711 123.475 122.820 -0.094 0.000 2.024 30 A HA 0.221 4.543 4.320 0.003 0.000 0.220 30 A C 2.516 180.034 177.584 -0.109 0.000 1.164 30 A CA 1.860 53.801 52.037 -0.160 0.000 0.643 30 A CB -0.193 18.736 19.000 -0.117 0.000 0.806 30 A HN 0.684 nan 8.150 nan 0.000 0.451 31 A N -0.863 121.941 122.820 -0.027 0.000 2.238 31 A HA 0.248 4.570 4.320 0.003 0.000 0.208 31 A C 1.067 178.643 177.584 -0.012 0.000 1.177 31 A CA 0.708 52.739 52.037 -0.011 0.000 0.804 31 A CB -0.672 18.339 19.000 0.019 0.000 0.823 31 A HN 0.309 nan 8.150 nan 0.000 0.482 32 T N 1.376 115.915 114.554 -0.025 0.000 2.853 32 T HA 0.286 4.638 4.350 0.003 0.000 0.298 32 T C 1.337 176.056 174.700 0.031 0.000 0.978 32 T CA 0.906 63.026 62.100 0.032 0.000 1.152 32 T CB 0.857 69.785 68.868 0.100 0.000 0.914 32 T HN 0.508 nan 8.240 nan 0.000 0.539 33 T N -0.215 114.381 114.554 0.071 0.000 3.003 33 T HA 0.469 4.821 4.350 0.003 0.000 0.261 33 T C 1.451 176.218 174.700 0.112 0.000 1.003 33 T CA 0.258 62.406 62.100 0.079 0.000 0.917 33 T CB -0.065 68.835 68.868 0.053 0.000 1.084 33 T HN 0.922 nan 8.240 nan 0.000 0.522 34 G N 1.518 110.392 108.800 0.123 0.000 2.634 34 G HA2 -0.218 3.744 3.960 0.003 0.000 0.309 34 G HA3 -0.218 3.744 3.960 0.003 0.000 0.309 34 G C 1.089 176.036 174.900 0.079 0.000 1.265 34 G CA 0.183 45.350 45.100 0.111 0.000 0.998 34 G HN 1.121 nan 8.290 nan 0.000 0.551 35 G N 0.727 109.557 108.800 0.050 0.000 2.848 35 G HA2 0.471 4.433 3.960 0.003 0.000 0.208 35 G HA3 0.471 4.433 3.960 0.003 0.000 0.208 35 G C 1.842 176.763 174.900 0.035 0.000 1.152 35 G CA 1.492 46.603 45.100 0.018 0.000 0.789 35 G HN 2.516 nan 8.290 nan 0.000 0.531 36 G N 1.044 109.876 108.800 0.053 0.000 2.596 36 G HA2 -0.361 3.601 3.960 0.003 0.000 0.295 36 G HA3 -0.361 3.601 3.960 0.003 0.000 0.295 36 G C 0.669 175.592 174.900 0.039 0.000 1.240 36 G CA 0.337 45.467 45.100 0.050 0.000 0.985 36 G HN 0.363 nan 8.290 nan 0.000 0.555 37 N N 1.611 120.331 118.700 0.034 0.000 2.295 37 N HA 0.137 4.879 4.740 0.003 0.000 0.221 37 N C 0.682 176.205 175.510 0.022 0.000 1.129 37 N CA 0.333 53.399 53.050 0.027 0.000 0.836 37 N CB 0.340 38.842 38.487 0.025 0.000 1.040 37 N HN 0.479 nan 8.380 nan 0.000 0.494 38 K N 0.462 120.874 120.400 0.020 0.000 2.319 38 K HA 0.141 4.463 4.320 0.003 0.000 0.265 38 K C 0.061 176.666 176.600 0.008 0.000 1.000 38 K CA -0.271 56.025 56.287 0.015 0.000 0.943 38 K CB 1.299 33.806 32.500 0.012 0.000 0.950 38 K HN -0.179 nan 8.250 nan 0.000 0.485 39 V N 5.063 124.982 119.914 0.008 0.000 2.458 39 V HA -0.014 4.108 4.120 0.003 0.000 0.287 39 V C -2.028 174.066 176.094 -0.001 0.000 1.009 39 V CA -1.030 61.273 62.300 0.005 0.000 1.091 39 V CB 0.040 31.866 31.823 0.006 0.000 0.960 39 V HN 0.648 nan 8.190 nan 0.000 0.476 40 P HA 0.249 nan 4.420 nan 0.000 0.271 40 P C -0.647 176.651 177.300 -0.003 0.000 1.218 40 P CA -0.010 63.088 63.100 -0.003 0.000 0.780 40 P CB 0.742 32.444 31.700 0.002 0.000 0.901 41 V N -0.363 119.548 119.914 -0.005 0.000 2.680 41 V HA 0.569 4.691 4.120 0.003 0.000 0.309 41 V C -0.301 175.797 176.094 0.007 0.000 1.052 41 V CA -1.024 61.275 62.300 -0.001 0.000 0.908 41 V CB 1.905 33.725 31.823 -0.004 0.000 1.001 41 V HN 0.258 nan 8.190 nan 0.000 0.431 42 N N 2.399 121.102 118.700 0.006 0.000 2.520 42 N HA 0.531 5.273 4.740 0.003 0.000 0.273 42 N C -0.366 175.158 175.510 0.022 0.000 1.155 42 N CA -0.139 52.917 53.050 0.010 0.000 0.967 42 N CB 1.641 40.123 38.487 -0.008 0.000 1.092 42 N HN 1.017 nan 8.380 nan 0.000 0.457 43 V N -1.155 118.792 119.914 0.055 0.000 2.483 43 V HA 0.714 4.836 4.120 0.003 0.000 0.297 43 V C 0.726 176.889 176.094 0.114 0.000 1.027 43 V CA -0.927 61.425 62.300 0.085 0.000 0.855 43 V CB 1.104 32.992 31.823 0.108 0.000 0.995 43 V HN 0.610 nan 8.190 nan 0.000 0.424 44 A N 3.710 126.570 122.820 0.066 0.000 2.147 44 A HA 0.485 4.807 4.320 0.003 0.000 0.211 44 A C 1.159 178.846 177.584 0.172 0.000 1.160 44 A CA 1.074 53.121 52.037 0.017 0.000 0.781 44 A CB -0.167 18.831 19.000 -0.003 0.000 0.842 44 A HN 1.321 nan 8.150 nan 0.000 0.475 45 T N -6.214 108.489 114.554 0.248 0.000 2.883 45 T HA 0.462 4.814 4.350 0.003 0.000 0.296 45 T C 0.529 175.312 174.700 0.138 0.000 1.117 45 T CA -0.184 62.088 62.100 0.286 0.000 1.006 45 T CB 0.621 69.577 68.868 0.147 0.000 1.191 45 T HN 0.267 nan 8.240 nan 0.000 0.508 46 F N 1.156 120.976 119.950 -0.217 0.000 2.063 46 F HA -0.123 4.405 4.527 0.002 0.000 0.298 46 F C 2.252 177.815 175.800 -0.394 0.000 1.109 46 F CA 2.435 59.982 58.000 -0.755 0.000 1.212 46 F CB -0.424 38.222 39.000 -0.590 0.000 0.973 46 F HN 0.907 nan 8.300 nan 0.000 0.480 47 E N -0.054 119.867 120.200 -0.464 0.000 2.051 47 E HA -0.198 4.154 4.350 0.003 0.000 0.192 47 E C 2.311 178.731 176.600 -0.300 0.000 0.991 47 E CA 1.067 57.184 56.400 -0.472 0.000 0.799 47 E CB -0.405 29.160 29.700 -0.225 0.000 0.748 47 E HN 0.490 nan 8.360 nan 0.000 0.449 48 A N 1.156 123.881 122.820 -0.159 0.000 1.902 48 A HA -0.218 4.104 4.320 0.003 0.000 0.217 48 A C 2.188 179.714 177.584 -0.096 0.000 1.181 48 A CA 1.717 53.701 52.037 -0.088 0.000 0.623 48 A CB -0.587 18.405 19.000 -0.014 0.000 0.818 48 A HN 0.444 nan 8.150 nan 0.000 0.443 49 M N -1.301 118.227 119.600 -0.120 0.000 2.067 49 M HA -0.222 4.260 4.480 0.003 0.000 0.260 49 M C 2.381 178.591 176.300 -0.150 0.000 1.069 49 M CA 2.405 57.645 55.300 -0.101 0.000 1.117 49 M CB -0.160 32.378 32.600 -0.104 0.000 1.334 49 M HN 0.464 nan 8.290 nan 0.000 0.407 50 Q N -0.084 119.550 119.800 -0.276 0.000 2.050 50 Q HA -0.177 4.165 4.340 0.003 0.000 0.202 50 Q C 2.088 177.993 176.000 -0.160 0.000 0.980 50 Q CA 2.544 58.198 55.803 -0.248 0.000 0.840 50 Q CB -0.578 27.911 28.738 -0.415 0.000 0.898 50 Q HN 0.568 nan 8.270 nan 0.000 0.424 51 S N -0.921 114.679 115.700 -0.167 0.000 2.383 51 S HA -0.169 4.303 4.470 0.003 0.000 0.229 51 S C 1.835 176.405 174.600 -0.051 0.000 1.030 51 S CA 1.336 59.476 58.200 -0.101 0.000 1.002 51 S CB -0.508 62.633 63.200 -0.098 0.000 0.829 51 S HN 0.556 nan 8.310 nan 0.000 0.467 52 A N 1.160 123.952 122.820 -0.048 0.000 1.898 52 A HA 0.054 4.376 4.320 0.003 0.000 0.216 52 A C 2.077 179.669 177.584 0.013 0.000 1.181 52 A CA 1.367 53.393 52.037 -0.017 0.000 0.620 52 A CB -0.733 18.250 19.000 -0.028 0.000 0.819 52 A HN 0.605 nan 8.150 nan 0.000 0.442 53 I N 0.247 120.816 120.570 -0.002 0.000 2.208 53 I HA -0.275 3.897 4.170 0.003 0.000 0.245 53 I C 1.798 177.966 176.117 0.086 0.000 1.097 53 I CA 1.591 62.922 61.300 0.050 0.000 1.363 53 I CB -0.472 37.539 38.000 0.018 0.000 1.051 53 I HN 0.246 nan 8.210 nan 0.000 0.413 54 D N 0.386 120.800 120.400 0.023 0.000 2.144 54 D HA -0.131 4.511 4.640 0.003 0.000 0.199 54 D C 2.354 178.675 176.300 0.035 0.000 0.984 54 D CA 1.337 55.346 54.000 0.015 0.000 0.834 54 D CB -0.195 40.591 40.800 -0.023 0.000 0.955 54 D HN 0.217 nan 8.370 nan 0.000 0.465 55 S N -0.422 115.307 115.700 0.048 0.000 2.461 55 S HA -0.097 4.375 4.470 0.003 0.000 0.228 55 S C 0.632 175.296 174.600 0.107 0.000 1.005 55 S CA -0.240 57.992 58.200 0.055 0.000 0.942 55 S CB -0.155 63.069 63.200 0.041 0.000 0.776 55 S HN 0.295 nan 8.310 nan 0.000 0.514 56 Y N 3.458 123.753 120.300 -0.009 0.000 2.610 56 Y HA 0.066 4.618 4.550 0.003 0.000 0.332 56 Y C 1.549 177.450 175.900 0.001 0.000 1.201 56 Y CA -0.591 57.508 58.100 -0.001 0.000 1.465 56 Y CB 0.482 38.943 38.460 0.002 0.000 1.283 56 Y HN 0.133 nan 8.280 nan 0.000 0.563 57 S N 2.719 118.187 115.700 -0.386 0.000 2.447 57 S HA 0.094 4.566 4.470 0.003 0.000 0.233 57 S C 1.526 175.797 174.600 -0.548 0.000 1.006 57 S CA 0.662 58.636 58.200 -0.378 0.000 0.957 57 S CB -0.432 62.624 63.200 -0.240 0.000 0.773 57 S HN 1.666 nan 8.310 nan 0.000 0.507 58 G N 0.305 108.392 108.800 -1.188 0.000 2.211 58 G HA2 -0.112 3.850 3.960 0.003 0.000 0.201 58 G HA3 -0.112 3.850 3.960 0.003 0.000 0.201 58 G C 0.085 174.722 174.900 -0.439 0.000 0.997 58 G CA 0.131 44.816 45.100 -0.692 0.000 0.652 58 G HN 1.631 nan 8.290 nan 0.000 0.500 59 S N -1.950 113.459 115.700 -0.485 0.000 2.596 59 S HA 0.814 5.286 4.470 0.003 0.000 0.270 59 S C 0.920 175.573 174.600 0.088 0.000 1.155 59 S CA 0.749 58.919 58.200 -0.050 0.000 0.827 59 S CB 1.587 64.768 63.200 -0.032 0.000 1.130 59 S HN 2.148 nan 8.310 nan 0.000 0.467 60 G N -0.156 108.743 108.800 0.166 0.000 2.279 60 G HA2 0.369 4.331 3.960 0.003 0.000 0.223 60 G HA3 0.369 4.331 3.960 0.003 0.000 0.223 60 G C 1.076 176.088 174.900 0.186 0.000 1.015 60 G CA 0.291 45.483 45.100 0.154 0.000 0.621 60 G HN 2.724 nan 8.290 nan 0.000 0.506 61 G N -1.177 107.797 108.800 0.289 0.000 2.957 61 G HA2 0.497 4.459 3.960 0.003 0.000 0.636 61 G HA3 0.497 4.459 3.960 0.003 0.000 0.636 61 G C -1.321 173.533 174.900 -0.077 0.000 1.401 61 G CA 0.032 45.201 45.100 0.114 0.000 0.941 61 G HN 1.657 nan 8.290 nan 0.000 0.610 62 L N 2.545 123.574 121.223 -0.323 0.000 2.438 62 L HA 0.850 5.192 4.340 0.003 0.000 0.270 62 L C -0.843 175.891 176.870 -0.226 0.000 0.972 62 L CA -0.893 53.666 54.840 -0.470 0.000 0.831 62 L CB 2.372 43.790 42.059 -1.068 0.000 1.273 62 L HN 0.697 nan 8.230 nan 0.000 0.405 63 V N 6.461 126.295 119.914 -0.132 0.000 2.376 63 V HA 0.482 4.604 4.120 0.003 0.000 0.287 63 V C -0.420 175.649 176.094 -0.041 0.000 1.015 63 V CA -0.458 61.805 62.300 -0.062 0.000 0.834 63 V CB 1.543 33.351 31.823 -0.025 0.000 1.001 63 V HN 0.579 nan 8.190 nan 0.000 0.428 64 L N 4.154 125.364 121.223 -0.021 0.000 2.298 64 L HA 0.542 4.884 4.340 0.003 0.000 0.284 64 L C -0.225 176.679 176.870 0.056 0.000 1.013 64 L CA -0.466 54.382 54.840 0.014 0.000 0.824 64 L CB 1.703 43.773 42.059 0.018 0.000 1.221 64 L HN 0.580 nan 8.230 nan 0.000 0.418 65 N N 2.506 121.241 118.700 0.058 0.000 2.462 65 N HA 0.114 4.856 4.740 0.003 0.000 0.242 65 N C -0.907 174.674 175.510 0.117 0.000 1.010 65 N CA -0.333 52.759 53.050 0.072 0.000 0.939 65 N CB 0.507 39.012 38.487 0.029 0.000 1.127 65 N HN 0.354 nan 8.380 nan 0.000 0.509 66 Y N 3.293 123.623 120.300 0.051 0.000 2.436 66 Y HA 0.198 4.751 4.550 0.004 0.000 0.343 66 Y C 1.070 177.014 175.900 0.074 0.000 1.008 66 Y CA 0.011 58.163 58.100 0.088 0.000 1.241 66 Y CB 0.637 39.182 38.460 0.142 0.000 1.153 66 Y HN 0.618 nan 8.280 nan 0.000 0.521 67 T N 1.413 115.631 114.554 -0.559 0.000 3.044 67 T HA 0.333 4.685 4.350 0.003 0.000 0.260 67 T C 0.853 175.215 174.700 -0.563 0.000 1.019 67 T CA 0.103 61.937 62.100 -0.442 0.000 0.921 67 T CB -0.290 68.462 68.868 -0.193 0.000 1.053 67 T HN 0.788 nan 8.240 nan 0.000 0.533 68 G N 1.266 109.435 108.800 -1.051 0.000 2.491 68 G HA2 0.426 4.388 3.960 0.003 0.000 0.238 68 G HA3 0.426 4.388 3.960 0.003 0.000 0.238 68 G C -0.461 174.299 174.900 -0.233 0.000 1.277 68 G CA -0.691 44.134 45.100 -0.459 0.000 0.851 68 G HN 0.397 nan 8.290 nan 0.000 0.573 69 K N 1.953 122.336 120.400 -0.028 0.000 2.679 69 K HA 0.113 4.435 4.320 0.003 0.000 0.188 69 K C -0.863 175.744 176.600 0.010 0.000 1.055 69 K CA -0.524 55.769 56.287 0.009 0.000 1.006 69 K CB 1.070 33.553 32.500 -0.028 0.000 1.317 69 K HN 0.461 nan 8.250 nan 0.000 0.584 70 F N 2.309 122.189 119.950 -0.116 0.000 2.578 70 F HA -0.052 4.477 4.527 0.004 0.000 0.376 70 F C 0.705 176.253 175.800 -0.421 0.000 1.085 70 F CA 0.211 58.045 58.000 -0.278 0.000 1.260 70 F CB 0.452 39.197 39.000 -0.424 0.000 1.095 70 F HN 0.348 nan 8.300 nan 0.000 0.573 71 D N 6.056 125.853 120.400 -1.005 0.000 2.411 71 D HA 0.083 4.725 4.640 0.003 0.000 0.225 71 D C 0.577 176.474 176.300 -0.672 0.000 1.156 71 D CA -0.125 53.494 54.000 -0.633 0.000 0.874 71 D CB 0.051 40.595 40.800 -0.427 0.000 1.034 71 D HN 0.406 nan 8.370 nan 0.000 0.502 72 F N 1.802 121.761 119.950 0.014 0.000 2.333 72 F HA 0.071 4.599 4.527 0.003 0.000 0.300 72 F C 2.567 178.442 175.800 0.125 0.000 1.083 72 F CA 0.831 58.983 58.000 0.253 0.000 1.395 72 F CB -0.355 38.881 39.000 0.393 0.000 1.056 72 F HN 0.523 nan 8.300 nan 0.000 0.529 73 G N -0.397 108.503 108.800 0.167 0.000 2.479 73 G HA2 -0.268 3.694 3.960 0.003 0.000 0.220 73 G HA3 -0.268 3.694 3.960 0.003 0.000 0.220 73 G C 1.699 176.628 174.900 0.049 0.000 1.115 73 G CA 1.422 46.579 45.100 0.095 0.000 0.757 73 G HN 0.427 nan 8.290 nan 0.000 0.560 74 T N -0.859 113.680 114.554 -0.026 0.000 3.035 74 T HA 0.138 4.490 4.350 0.003 0.000 0.268 74 T C 1.223 175.969 174.700 0.076 0.000 1.109 74 T CA 0.094 62.175 62.100 -0.033 0.000 1.119 74 T CB -0.177 68.588 68.868 -0.171 0.000 0.900 74 T HN 0.173 nan 8.240 nan 0.000 0.503 75 I N 1.810 122.483 120.570 0.172 0.000 2.278 75 I HA 0.281 4.453 4.170 0.003 0.000 0.296 75 I C 1.072 177.282 176.117 0.156 0.000 1.121 75 I CA -0.562 60.861 61.300 0.206 0.000 1.267 75 I CB 1.013 39.197 38.000 0.306 0.000 1.447 75 I HN -0.048 nan 8.210 nan 0.000 0.509 76 K N 2.408 122.874 120.400 0.109 0.000 2.228 76 K HA -0.034 4.288 4.320 0.003 0.000 0.202 76 K C 0.182 176.837 176.600 0.091 0.000 1.051 76 K CA 0.742 57.081 56.287 0.086 0.000 0.960 76 K CB 0.035 32.570 32.500 0.059 0.000 0.743 76 K HN 0.516 nan 8.250 nan 0.000 0.458 77 D N -0.947 119.512 120.400 0.099 0.000 2.542 77 D HA 0.092 4.734 4.640 0.003 0.000 0.252 77 D C 0.589 176.971 176.300 0.135 0.000 1.222 77 D CA -0.422 53.638 54.000 0.102 0.000 0.895 77 D CB 1.515 42.360 40.800 0.075 0.000 1.207 77 D HN -0.248 nan 8.370 nan 0.000 0.558 78 V N 2.621 122.637 119.914 0.170 0.000 2.453 78 V HA -0.250 3.872 4.120 0.003 0.000 0.252 78 V C 1.948 178.187 176.094 0.240 0.000 1.068 78 V CA 1.546 64.000 62.300 0.257 0.000 1.070 78 V CB -0.296 31.698 31.823 0.285 0.000 0.664 78 V HN 0.794 nan 8.190 nan 0.000 0.461 79 c N 0.076 118.787 118.600 0.185 0.000 2.576 79 c HA 0.288 4.860 4.570 0.003 0.000 0.267 79 c C 2.641 176.805 174.090 0.123 0.000 1.364 79 c CA 0.086 56.551 56.329 0.227 0.000 1.723 79 c CB -1.567 41.081 42.510 0.231 0.000 1.778 79 c HN 0.608 nan 8.230 nan 0.000 0.572 80 A N -0.014 122.824 122.820 0.031 0.000 2.067 80 A HA -0.102 4.220 4.320 0.003 0.000 0.217 80 A C 2.188 179.664 177.584 -0.181 0.000 1.156 80 A CA 1.130 53.112 52.037 -0.093 0.000 0.683 80 A CB -0.205 18.779 19.000 -0.027 0.000 0.808 80 A HN 0.561 nan 8.150 nan 0.000 0.455 81 Q N -0.265 119.475 119.800 -0.100 0.000 2.083 81 Q HA -0.156 4.186 4.340 0.003 0.000 0.198 81 Q C 2.149 178.019 176.000 -0.216 0.000 0.969 81 Q CA 1.517 57.248 55.803 -0.120 0.000 0.838 81 Q CB -0.680 28.045 28.738 -0.022 0.000 0.900 81 Q HN 1.070 nan 8.270 nan 0.000 0.436 82 W N 1.243 122.341 121.300 -0.337 0.000 2.374 82 W HA -0.040 4.620 4.660 0.001 0.000 0.288 82 W C 1.010 177.425 176.519 -0.173 0.000 1.218 82 W CA 0.652 57.811 57.345 -0.311 0.000 1.245 82 W CB -0.557 28.695 29.460 -0.346 0.000 1.126 82 W HN 0.042 nan 8.180 nan 0.000 0.545 83 K N 0.750 120.592 120.400 -0.930 0.000 2.418 83 K HA 0.109 4.431 4.320 0.003 0.000 0.195 83 K C 0.874 177.249 176.600 -0.376 0.000 1.035 83 K CA 0.195 55.999 56.287 -0.806 0.000 1.003 83 K CB -0.084 31.783 32.500 -1.055 0.000 0.793 83 K HN 0.167 nan 8.250 nan 0.000 0.494 84 L N 2.413 123.468 121.223 -0.279 0.000 2.399 84 L HA 0.236 4.578 4.340 0.003 0.000 0.266 84 L C -2.113 174.690 176.870 -0.112 0.000 1.114 84 L CA -2.225 52.515 54.840 -0.166 0.000 0.804 84 L CB 0.578 42.557 42.059 -0.133 0.000 1.146 84 L HN -0.080 nan 8.230 nan 0.000 0.451 85 P HA 0.116 nan 4.420 nan 0.000 0.275 85 P C -0.810 176.453 177.300 -0.062 0.000 1.228 85 P CA -0.442 62.624 63.100 -0.056 0.000 0.786 85 P CB 0.835 32.512 31.700 -0.038 0.000 0.927 86 A N 3.414 126.205 122.820 -0.049 0.000 2.445 86 A HA 0.163 4.485 4.320 0.003 0.000 0.242 86 A C 0.165 177.685 177.584 -0.108 0.000 1.075 86 A CA 0.081 52.080 52.037 -0.063 0.000 0.777 86 A CB -0.333 18.650 19.000 -0.029 0.000 1.013 86 A HN 0.456 nan 8.150 nan 0.000 0.493 87 K N 1.609 121.884 120.400 -0.208 0.000 2.404 87 K HA 0.467 4.789 4.320 0.003 0.000 0.257 87 K C -1.169 175.214 176.600 -0.363 0.000 1.026 87 K CA 0.013 56.006 56.287 -0.490 0.000 0.951 87 K CB 1.621 33.661 32.500 -0.765 0.000 1.203 87 K HN 0.639 nan 8.250 nan 0.000 0.446 88 T N 1.470 115.966 114.554 -0.096 0.000 2.881 88 T HA 0.220 4.572 4.350 0.003 0.000 0.291 88 T C -0.267 174.616 174.700 0.306 0.000 0.990 88 T CA -0.694 61.469 62.100 0.105 0.000 0.976 88 T CB 1.444 70.354 68.868 0.070 0.000 0.970 88 T HN 0.084 nan 8.240 nan 0.000 0.438 89 V N 3.856 123.957 119.914 0.311 0.000 2.614 89 V HA 0.260 4.382 4.120 0.003 0.000 0.291 89 V C 0.119 176.275 176.094 0.102 0.000 1.049 89 V CA -0.105 62.305 62.300 0.183 0.000 1.038 89 V CB 1.156 33.047 31.823 0.114 0.000 0.980 89 V HN 0.812 nan 8.190 nan 0.000 0.481 90 Q N 3.692 123.523 119.800 0.051 0.000 2.330 90 Q HA 0.563 4.905 4.340 0.003 0.000 0.269 90 Q C -0.973 175.042 176.000 0.025 0.000 1.022 90 Q CA -0.276 55.550 55.803 0.037 0.000 0.796 90 Q CB 2.299 31.055 28.738 0.030 0.000 1.271 90 Q HN 0.681 nan 8.270 nan 0.000 0.450 91 I N 2.830 123.418 120.570 0.030 0.000 2.287 91 I HA 0.278 4.450 4.170 0.003 0.000 0.290 91 I C -0.250 175.880 176.117 0.022 0.000 1.069 91 I CA -0.295 61.026 61.300 0.035 0.000 1.237 91 I CB 0.541 38.565 38.000 0.039 0.000 1.418 91 I HN 0.269 nan 8.210 nan 0.000 0.481 92 K N 5.721 126.134 120.400 0.022 0.000 2.358 92 K HA 0.339 4.661 4.320 0.003 0.000 0.260 92 K C -0.084 176.520 176.600 0.006 0.000 0.956 92 K CA -0.530 55.761 56.287 0.007 0.000 0.834 92 K CB 0.679 33.182 32.500 0.005 0.000 1.102 92 K HN 0.461 nan 8.250 nan 0.000 0.431 93 N N 2.317 121.012 118.700 -0.008 0.000 2.716 93 N HA -0.220 4.522 4.740 0.003 0.000 0.250 93 N C -1.628 173.889 175.510 0.012 0.000 1.033 93 N CA 1.226 54.274 53.050 -0.004 0.000 0.727 93 N CB -0.727 37.761 38.487 0.002 0.000 0.950 93 N HN 0.581 nan 8.380 nan 0.000 0.541 94 K N -0.497 119.922 120.400 0.033 0.000 2.426 94 K HA 0.659 4.981 4.320 0.003 0.000 0.251 94 K C -0.594 176.084 176.600 0.131 0.000 0.941 94 K CA -0.689 55.645 56.287 0.078 0.000 0.808 94 K CB 2.098 34.682 32.500 0.140 0.000 1.265 94 K HN -0.027 nan 8.250 nan 0.000 0.432 95 S N 0.757 116.570 115.700 0.187 0.000 2.677 95 S HA 0.329 4.801 4.470 0.003 0.000 0.304 95 S C -1.314 173.447 174.600 0.269 0.000 1.108 95 S CA -0.769 57.550 58.200 0.199 0.000 0.944 95 S CB 1.118 64.430 63.200 0.187 0.000 1.127 95 S HN 0.787 nan 8.310 nan 0.000 0.511 96 D N 0.372 120.886 120.400 0.190 0.000 2.760 96 D HA -0.110 4.532 4.640 0.003 0.000 0.244 96 D C -1.106 175.250 176.300 0.093 0.000 1.123 96 D CA 0.476 54.570 54.000 0.157 0.000 0.719 96 D CB -1.538 39.369 40.800 0.178 0.000 1.045 96 D HN 0.192 nan 8.370 nan 0.000 0.426 97 V N 0.524 120.473 119.914 0.059 0.000 2.588 97 V HA 0.494 4.616 4.120 0.003 0.000 0.304 97 V C 0.487 176.586 176.094 0.010 0.000 1.042 97 V CA -0.457 61.828 62.300 -0.025 0.000 0.877 97 V CB 2.462 34.273 31.823 -0.021 0.000 0.996 97 V HN 0.170 nan 8.190 nan 0.000 0.425 98 T N 6.085 120.632 114.554 -0.012 0.000 2.770 98 T HA 0.629 4.981 4.350 0.003 0.000 0.283 98 T C -0.298 174.404 174.700 0.004 0.000 0.988 98 T CA -0.089 62.022 62.100 0.017 0.000 0.957 98 T CB 0.733 69.619 68.868 0.030 0.000 0.930 98 T HN 0.402 nan 8.240 nan 0.000 0.443 99 I N 3.713 124.292 120.570 0.015 0.000 2.328 99 I HA 0.423 4.595 4.170 0.003 0.000 0.287 99 I C 0.141 176.275 176.117 0.028 0.000 1.012 99 I CA -0.582 60.736 61.300 0.030 0.000 1.195 99 I CB 1.076 39.098 38.000 0.037 0.000 1.350 99 I HN 0.293 nan 8.210 nan 0.000 0.464 100 K N 5.098 125.528 120.400 0.050 0.000 2.426 100 K HA 0.580 4.902 4.320 0.003 0.000 0.254 100 K C -0.152 176.509 176.600 0.102 0.000 0.936 100 K CA -0.566 55.745 56.287 0.041 0.000 0.801 100 K CB 1.885 34.393 32.500 0.013 0.000 1.139 100 K HN 0.707 nan 8.250 nan 0.000 0.424 101 G N 2.156 111.024 108.800 0.112 0.000 2.403 101 G HA2 0.431 4.393 3.960 0.003 0.000 0.259 101 G HA3 0.431 4.393 3.960 0.003 0.000 0.259 101 G C -0.197 174.759 174.900 0.092 0.000 1.244 101 G CA -0.441 44.772 45.100 0.189 0.000 0.849 101 G HN 0.744 nan 8.290 nan 0.000 0.532 102 A N 2.313 125.170 122.820 0.062 0.000 2.406 102 A HA 0.364 4.686 4.320 0.003 0.000 0.243 102 A C 0.818 178.412 177.584 0.018 0.000 1.082 102 A CA -0.369 51.675 52.037 0.011 0.000 0.786 102 A CB 0.118 19.101 19.000 -0.028 0.000 1.029 102 A HN 0.856 nan 8.150 nan 0.000 0.495 103 N N -0.103 118.599 118.700 0.003 0.000 2.412 103 N HA 0.325 5.067 4.740 0.003 0.000 0.258 103 N C 1.199 176.718 175.510 0.016 0.000 1.236 103 N CA 1.846 54.902 53.050 0.009 0.000 0.882 103 N CB 0.223 38.707 38.487 -0.005 0.000 1.066 103 N HN 1.415 nan 8.380 nan 0.000 0.465 104 G N 1.425 110.249 108.800 0.040 0.000 2.199 104 G HA2 -0.310 3.652 3.960 0.003 0.000 0.254 104 G HA3 -0.310 3.652 3.960 0.003 0.000 0.254 104 G C 0.183 175.120 174.900 0.062 0.000 0.982 104 G CA 0.484 45.612 45.100 0.048 0.000 0.632 104 G HN 1.076 nan 8.290 nan 0.000 0.529 105 S N -0.113 115.623 115.700 0.061 0.000 2.585 105 S HA 0.791 5.263 4.470 0.003 0.000 0.273 105 S C 0.163 174.892 174.600 0.213 0.000 1.339 105 S CA 0.803 59.047 58.200 0.073 0.000 1.028 105 S CB 2.091 65.306 63.200 0.024 0.000 0.906 105 S HN 2.088 nan 8.310 nan 0.000 0.528 106 A N 0.779 123.774 122.820 0.292 0.000 2.547 106 A HA 0.829 5.151 4.320 0.003 0.000 0.297 106 A C -0.622 177.138 177.584 0.294 0.000 1.056 106 A CA -0.471 51.759 52.037 0.322 0.000 0.688 106 A CB 1.244 20.431 19.000 0.312 0.000 1.282 106 A HN 1.773 nan 8.150 nan 0.000 0.400 107 A N 0.961 123.784 122.820 0.004 0.000 2.371 107 A HA 0.688 5.010 4.320 0.003 0.000 0.311 107 A C -0.273 176.990 177.584 -0.535 0.000 1.068 107 A CA -0.572 51.163 52.037 -0.503 0.000 0.744 107 A CB 1.006 19.118 19.000 -1.479 0.000 1.239 107 A HN 0.893 nan 8.150 nan 0.000 0.435 108 N N 1.077 119.343 118.700 -0.724 0.000 2.453 108 N HA 0.401 5.143 4.740 0.003 0.000 0.270 108 N C -1.011 174.228 175.510 -0.452 0.000 1.195 108 N CA -0.186 52.380 53.050 -0.807 0.000 0.902 108 N CB -0.402 37.013 38.487 -1.786 0.000 1.186 108 N HN 0.542 nan 8.380 nan 0.000 0.510 109 F N -2.696 117.030 119.950 -0.374 0.000 2.626 109 F HA 0.893 5.421 4.527 0.003 0.000 0.311 109 F C 0.365 176.022 175.800 -0.238 0.000 1.088 109 F CA -1.346 56.433 58.000 -0.369 0.000 0.949 109 F CB 0.628 39.336 39.000 -0.487 0.000 1.322 109 F HN -0.139 nan 8.300 nan 0.000 0.461 110 G N 0.703 109.537 108.800 0.056 0.000 2.705 110 G HA2 0.776 4.738 3.960 0.003 0.000 0.299 110 G HA3 0.776 4.738 3.960 0.003 0.000 0.299 110 G C -1.576 173.416 174.900 0.153 0.000 1.315 110 G CA -1.155 43.960 45.100 0.025 0.000 1.045 110 G HN 0.769 nan 8.290 nan 0.000 0.517 111 I N -0.488 120.129 120.570 0.078 0.000 2.619 111 I HA 0.464 4.636 4.170 0.003 0.000 0.292 111 I C -0.448 175.698 176.117 0.050 0.000 1.100 111 I CA -0.679 60.674 61.300 0.088 0.000 1.043 111 I CB 2.702 40.743 38.000 0.068 0.000 1.239 111 I HN 0.264 nan 8.210 nan 0.000 0.420 112 R N 4.137 124.667 120.500 0.050 0.000 2.534 112 R HA 0.731 5.073 4.340 0.003 0.000 0.301 112 R C -1.421 174.893 176.300 0.024 0.000 0.961 112 R CA -0.836 55.283 56.100 0.031 0.000 0.871 112 R CB 2.738 33.055 30.300 0.029 0.000 1.170 112 R HN 0.319 nan 8.270 nan 0.000 0.446 113 V N 3.907 123.829 119.914 0.013 0.000 2.334 113 V HA 0.386 4.508 4.120 0.003 0.000 0.281 113 V C -0.570 175.515 176.094 -0.014 0.000 1.016 113 V CA -0.688 61.613 62.300 0.001 0.000 0.832 113 V CB 1.547 33.369 31.823 -0.002 0.000 0.999 113 V HN 0.483 nan 8.190 nan 0.000 0.439 114 V N 5.518 125.420 119.914 -0.020 0.000 2.656 114 V HA 0.981 5.103 4.120 0.003 0.000 0.307 114 V C 0.514 176.586 176.094 -0.037 0.000 1.051 114 V CA 0.800 63.086 62.300 -0.023 0.000 0.893 114 V CB 1.177 32.994 31.823 -0.011 0.000 0.999 114 V HN 1.440 nan 8.190 nan 0.000 0.426 115 G N 5.622 114.400 108.800 -0.037 0.000 2.512 115 G HA2 -0.282 3.680 3.960 0.003 0.000 0.254 115 G HA3 -0.282 3.680 3.960 0.003 0.000 0.254 115 G C 0.178 175.030 174.900 -0.080 0.000 1.199 115 G CA 0.358 45.438 45.100 -0.032 0.000 0.941 115 G HN 1.377 nan 8.290 nan 0.000 0.569 116 N N 2.256 120.929 118.700 -0.045 0.000 3.027 116 N HA 0.509 5.251 4.740 0.003 0.000 0.309 116 N C 0.124 175.525 175.510 -0.182 0.000 1.222 116 N CA 1.081 54.108 53.050 -0.039 0.000 1.187 116 N CB -0.848 37.692 38.487 0.089 0.000 1.458 116 N HN 1.247 nan 8.380 nan 0.000 0.535 117 A N 2.678 125.214 122.820 -0.472 0.000 2.335 117 A HA 0.569 4.891 4.320 0.003 0.000 0.304 117 A C -1.003 176.229 177.584 -0.586 0.000 1.118 117 A CA -0.692 51.141 52.037 -0.340 0.000 0.757 117 A CB 1.001 19.914 19.000 -0.144 0.000 1.188 117 A HN 0.577 nan 8.150 nan 0.000 0.460 118 H N 1.171 120.267 119.070 0.044 0.000 2.895 118 H HA 0.421 4.980 4.556 0.004 0.000 0.373 118 H C -0.429 174.931 175.328 0.053 0.000 1.174 118 H CA -0.515 55.553 56.048 0.032 0.000 1.144 118 H CB 1.670 31.446 29.762 0.022 0.000 1.793 118 H HN 0.856 nan 8.280 nan 0.000 0.551 119 N N 0.717 119.521 118.700 0.173 0.000 2.643 119 N HA -0.168 4.574 4.740 0.003 0.000 0.267 119 N C -1.931 173.653 175.510 0.124 0.000 1.158 119 N CA 0.286 53.418 53.050 0.137 0.000 0.684 119 N CB -1.109 37.455 38.487 0.129 0.000 0.879 119 N HN 0.364 nan 8.380 nan 0.000 0.553 120 V N 3.599 123.584 119.914 0.119 0.000 2.638 120 V HA 0.588 4.710 4.120 0.003 0.000 0.306 120 V C 0.588 176.763 176.094 0.134 0.000 1.052 120 V CA -0.693 61.669 62.300 0.103 0.000 0.885 120 V CB 1.920 33.784 31.823 0.069 0.000 0.999 120 V HN 0.285 nan 8.190 nan 0.000 0.424 121 I N 5.449 126.092 120.570 0.122 0.000 2.404 121 I HA 0.546 4.718 4.170 0.003 0.000 0.293 121 I C -0.793 175.338 176.117 0.023 0.000 0.992 121 I CA -0.451 60.921 61.300 0.120 0.000 1.149 121 I CB 1.855 39.961 38.000 0.176 0.000 1.315 121 I HN 0.424 nan 8.210 nan 0.000 0.446 122 I N 6.114 126.661 120.570 -0.037 0.000 2.410 122 I HA 0.418 4.590 4.170 0.003 0.000 0.286 122 I C -0.545 175.481 176.117 -0.151 0.000 1.009 122 I CA -0.316 60.945 61.300 -0.065 0.000 1.111 122 I CB 1.674 39.647 38.000 -0.045 0.000 1.262 122 I HN 0.580 nan 8.210 nan 0.000 0.443 123 Q N 5.059 124.781 119.800 -0.130 0.000 2.309 123 Q HA 0.315 4.657 4.340 0.003 0.000 0.273 123 Q C -0.219 175.733 176.000 -0.080 0.000 1.040 123 Q CA -0.566 55.130 55.803 -0.179 0.000 0.834 123 Q CB 1.609 30.188 28.738 -0.266 0.000 1.345 123 Q HN 0.594 nan 8.270 nan 0.000 0.414 124 N N 1.644 120.315 118.700 -0.050 0.000 2.714 124 N HA -0.155 4.587 4.740 0.003 0.000 0.250 124 N C -1.120 174.414 175.510 0.039 0.000 1.117 124 N CA 1.074 54.126 53.050 0.003 0.000 0.719 124 N CB -0.243 38.231 38.487 -0.020 0.000 1.081 124 N HN 0.522 nan 8.380 nan 0.000 0.557 125 M N 0.200 119.809 119.600 0.016 0.000 2.216 125 M HA 0.228 4.710 4.480 0.003 0.000 0.356 125 M C 0.280 176.598 176.300 0.030 0.000 1.205 125 M CA 0.242 55.551 55.300 0.015 0.000 1.122 125 M CB 0.822 33.383 32.600 -0.066 0.000 1.571 125 M HN -0.008 nan 8.290 nan 0.000 0.464 126 T N 5.102 119.703 114.554 0.078 0.000 2.770 126 T HA 0.652 5.004 4.350 0.003 0.000 0.297 126 T C 0.025 174.769 174.700 0.074 0.000 0.997 126 T CA -0.310 61.871 62.100 0.136 0.000 0.949 126 T CB 0.261 69.298 68.868 0.281 0.000 0.941 126 T HN 0.439 nan 8.240 nan 0.000 0.457 127 I N 2.984 123.507 120.570 -0.077 0.000 2.411 127 I HA 0.624 4.796 4.170 0.003 0.000 0.284 127 I C 0.546 176.371 176.117 -0.487 0.000 1.012 127 I CA -0.595 60.560 61.300 -0.242 0.000 1.119 127 I CB 1.745 39.582 38.000 -0.271 0.000 1.261 127 I HN 0.684 nan 8.210 nan 0.000 0.448 128 G N 5.427 113.875 108.800 -0.586 0.000 2.612 128 G HA2 0.637 4.599 3.960 0.003 0.000 0.298 128 G HA3 0.637 4.599 3.960 0.003 0.000 0.298 128 G C -0.264 174.223 174.900 -0.687 0.000 1.336 128 G CA -0.792 43.447 45.100 -1.436 0.000 0.953 128 G HN 0.621 nan 8.290 nan 0.000 0.482 129 L N 0.189 120.963 121.223 -0.749 0.000 3.677 129 L HA -0.166 4.176 4.340 0.003 0.000 0.464 129 L C 0.069 176.946 176.870 0.012 0.000 1.278 129 L CA -0.144 54.526 54.840 -0.282 0.000 0.806 129 L CB -1.256 40.801 42.059 -0.003 0.000 1.610 129 L HN 0.400 nan 8.230 nan 0.000 0.867 130 L N 0.491 121.730 121.223 0.027 0.000 2.397 130 L HA 0.184 4.526 4.340 0.003 0.000 0.271 130 L C 1.067 178.022 176.870 0.141 0.000 1.148 130 L CA -0.153 54.715 54.840 0.047 0.000 0.825 130 L CB 0.641 42.705 42.059 0.008 0.000 1.117 130 L HN 0.325 nan 8.230 nan 0.000 0.456 131 Q N 1.306 121.108 119.800 0.004 0.000 2.394 131 Q HA 0.338 4.680 4.340 0.003 0.000 0.248 131 Q C 0.886 176.861 176.000 -0.041 0.000 0.992 131 Q CA 0.542 56.322 55.803 -0.040 0.000 0.888 131 Q CB 0.799 29.492 28.738 -0.075 0.000 1.257 131 Q HN 0.944 nan 8.270 nan 0.000 0.462 132 G N 0.006 108.771 108.800 -0.058 0.000 2.260 132 G HA2 -0.094 3.868 3.960 0.003 0.000 0.179 132 G HA3 -0.094 3.868 3.960 0.003 0.000 0.179 132 G C 0.625 175.528 174.900 0.004 0.000 1.002 132 G CA -0.141 44.942 45.100 -0.028 0.000 0.677 132 G HN 1.193 nan 8.290 nan 0.000 0.486 133 G N 0.654 109.442 108.800 -0.021 0.000 2.634 133 G HA2 -0.441 3.521 3.960 0.003 0.000 0.318 133 G HA3 -0.441 3.521 3.960 0.003 0.000 0.318 133 G C 0.936 175.840 174.900 0.006 0.000 1.207 133 G CA 1.500 46.593 45.100 -0.012 0.000 0.987 133 G HN 1.241 nan 8.290 nan 0.000 0.547 134 E N 0.519 120.732 120.200 0.021 0.000 2.267 134 E HA -0.114 4.238 4.350 0.003 0.000 0.197 134 E C 1.272 177.892 176.600 0.033 0.000 0.998 134 E CA 1.316 57.731 56.400 0.025 0.000 0.830 134 E CB -0.135 29.577 29.700 0.021 0.000 0.751 134 E HN 0.520 nan 8.360 nan 0.000 0.491 135 D N -0.364 120.053 120.400 0.029 0.000 2.328 135 D HA 0.053 4.695 4.640 0.003 0.000 0.221 135 D C -0.123 176.192 176.300 0.025 0.000 1.072 135 D CA 0.144 54.157 54.000 0.023 0.000 0.850 135 D CB 0.645 41.453 40.800 0.014 0.000 0.922 135 D HN 0.070 nan 8.370 nan 0.000 0.516 136 A N 2.110 124.953 122.820 0.039 0.000 3.063 136 A HA 0.181 4.503 4.320 0.003 0.000 0.263 136 A C -0.145 177.484 177.584 0.074 0.000 1.736 136 A CA -0.584 51.485 52.037 0.054 0.000 1.408 136 A CB -0.983 18.073 19.000 0.094 0.000 1.108 136 A HN 0.051 nan 8.150 nan 0.000 0.621 137 D N 0.288 120.717 120.400 0.048 0.000 2.351 137 D HA 0.357 4.999 4.640 0.003 0.000 0.251 137 D C 0.765 177.082 176.300 0.029 0.000 1.137 137 D CA -0.056 53.974 54.000 0.049 0.000 0.879 137 D CB 1.177 41.998 40.800 0.036 0.000 1.181 137 D HN 0.055 nan 8.370 nan 0.000 0.448 138 S N 1.892 117.605 115.700 0.021 0.000 2.339 138 S HA 0.186 4.658 4.470 0.003 0.000 0.213 138 S C 0.713 175.285 174.600 -0.047 0.000 1.033 138 S CA 0.195 58.374 58.200 -0.036 0.000 0.950 138 S CB -0.064 63.090 63.200 -0.076 0.000 0.893 138 S HN 0.540 nan 8.310 nan 0.000 0.492 139 I N 1.076 121.621 120.570 -0.041 0.000 2.497 139 I HA 0.348 4.520 4.170 0.003 0.000 0.284 139 I C -0.972 175.144 176.117 -0.001 0.000 1.060 139 I CA -0.123 61.162 61.300 -0.025 0.000 1.071 139 I CB 2.024 39.999 38.000 -0.042 0.000 1.216 139 I HN 0.057 nan 8.210 nan 0.000 0.442 140 S N 7.678 123.385 115.700 0.012 0.000 2.605 140 S HA 0.733 5.205 4.470 0.003 0.000 0.308 140 S C -0.978 173.634 174.600 0.020 0.000 1.113 140 S CA -0.504 57.709 58.200 0.021 0.000 1.049 140 S CB 0.783 63.997 63.200 0.023 0.000 1.001 140 S HN 0.466 nan 8.310 nan 0.000 0.480 141 L N 4.509 125.748 121.223 0.026 0.000 2.319 141 L HA 0.655 4.997 4.340 0.003 0.000 0.281 141 L C -0.483 176.402 176.870 0.024 0.000 1.005 141 L CA -0.532 54.320 54.840 0.020 0.000 0.828 141 L CB 1.540 43.613 42.059 0.023 0.000 1.227 141 L HN 0.585 nan 8.230 nan 0.000 0.415 142 E N 2.140 122.346 120.200 0.010 0.000 2.241 142 E HA 0.495 4.847 4.350 0.003 0.000 0.263 142 E C -0.234 176.370 176.600 0.006 0.000 0.882 142 E CA -0.665 55.739 56.400 0.006 0.000 0.769 142 E CB 2.449 32.141 29.700 -0.013 0.000 1.185 142 E HN 0.698 nan 8.360 nan 0.000 0.415 143 G N 2.423 111.239 108.800 0.027 0.000 2.476 143 G HA2 0.430 4.392 3.960 0.003 0.000 0.269 143 G HA3 0.430 4.392 3.960 0.003 0.000 0.269 143 G C -0.217 174.694 174.900 0.019 0.000 1.195 143 G CA -0.157 44.965 45.100 0.037 0.000 0.843 143 G HN 0.606 nan 8.290 nan 0.000 0.545 144 N N -2.620 116.094 118.700 0.023 0.000 3.439 144 N HA 0.212 4.954 4.740 0.003 0.000 0.313 144 N C 1.022 176.549 175.510 0.028 0.000 1.598 144 N CA 0.028 53.087 53.050 0.015 0.000 0.830 144 N CB 0.370 38.856 38.487 -0.002 0.000 1.849 144 N HN 0.405 nan 8.380 nan 0.000 0.598 145 S N -1.288 114.425 115.700 0.022 0.000 2.474 145 S HA -0.126 4.346 4.470 0.003 0.000 0.235 145 S C 1.410 176.028 174.600 0.031 0.000 0.997 145 S CA 1.264 59.481 58.200 0.027 0.000 0.949 145 S CB -0.944 62.269 63.200 0.021 0.000 0.766 145 S HN 0.753 nan 8.310 nan 0.000 0.517 146 S N 0.474 116.190 115.700 0.028 0.000 2.501 146 S HA 0.527 4.999 4.470 0.003 0.000 0.220 146 S C 0.979 175.609 174.600 0.050 0.000 0.997 146 S CA 0.258 58.478 58.200 0.033 0.000 0.919 146 S CB -0.272 62.941 63.200 0.022 0.000 0.778 146 S HN 1.282 nan 8.310 nan 0.000 0.523 147 G N -0.270 108.564 108.800 0.057 0.000 2.368 147 G HA2 0.402 4.364 3.960 0.003 0.000 0.302 147 G HA3 0.402 4.364 3.960 0.003 0.000 0.302 147 G C -2.389 172.558 174.900 0.077 0.000 1.329 147 G CA -0.969 44.184 45.100 0.089 0.000 0.935 147 G HN 0.200 nan 8.290 nan 0.000 0.590 148 E N 0.552 120.826 120.200 0.124 0.000 2.234 148 E HA 0.583 4.935 4.350 0.003 0.000 0.266 148 E C -2.602 174.022 176.600 0.040 0.000 0.877 148 E CA -1.596 54.869 56.400 0.109 0.000 0.758 148 E CB 2.400 32.220 29.700 0.199 0.000 1.170 148 E HN 0.334 nan 8.360 nan 0.000 0.415 149 P HA 0.027 nan 4.420 nan 0.000 0.265 149 P C -0.833 176.391 177.300 -0.126 0.000 1.187 149 P CA 0.094 63.079 63.100 -0.191 0.000 0.766 149 P CB 0.661 32.297 31.700 -0.106 0.000 0.820 150 S N 0.630 116.294 115.700 -0.059 0.000 2.596 150 S HA 0.540 5.012 4.470 0.003 0.000 0.270 150 S C -1.157 173.468 174.600 0.043 0.000 1.155 150 S CA -1.077 57.038 58.200 -0.142 0.000 0.827 150 S CB 1.263 64.192 63.200 -0.451 0.000 1.130 150 S HN 0.340 nan 8.310 nan 0.000 0.467 151 K N 0.530 120.958 120.400 0.047 0.000 3.939 151 K HA -0.105 4.217 4.320 0.003 0.000 0.281 151 K C -0.888 175.780 176.600 0.114 0.000 0.981 151 K CA 0.561 56.908 56.287 0.100 0.000 0.833 151 K CB -1.575 30.978 32.500 0.089 0.000 1.501 151 K HN 0.571 nan 8.250 nan 0.000 0.445 152 I N 0.521 121.163 120.570 0.119 0.000 2.474 152 I HA 0.324 4.496 4.170 0.003 0.000 0.294 152 I C -0.006 176.254 176.117 0.237 0.000 1.005 152 I CA -0.423 60.962 61.300 0.141 0.000 1.113 152 I CB 1.229 39.278 38.000 0.082 0.000 1.289 152 I HN 0.260 nan 8.210 nan 0.000 0.436 153 W N 7.064 128.379 121.300 0.025 0.000 2.424 153 W HA 0.586 5.248 4.660 0.003 0.000 0.318 153 W C -1.390 175.139 176.519 0.016 0.000 1.016 153 W CA -1.131 56.228 57.345 0.024 0.000 1.268 153 W CB 1.375 30.860 29.460 0.042 0.000 1.297 153 W HN 0.117 nan 8.180 nan 0.000 0.428 154 V N 6.586 126.496 119.914 -0.005 0.000 2.311 154 V HA 0.247 4.369 4.120 0.003 0.000 0.275 154 V C -0.769 175.146 176.094 -0.299 0.000 1.022 154 V CA -0.369 61.842 62.300 -0.148 0.000 0.830 154 V CB 1.008 32.797 31.823 -0.056 0.000 1.012 154 V HN 0.452 nan 8.190 nan 0.000 0.452 155 D N 1.907 122.023 120.400 -0.473 0.000 2.896 155 D HA 0.522 5.164 4.640 0.003 0.000 0.241 155 D C 0.006 176.168 176.300 -0.229 0.000 1.188 155 D CA -0.473 53.215 54.000 -0.519 0.000 0.879 155 D CB 0.953 40.984 40.800 -1.282 0.000 1.553 155 D HN 0.675 nan 8.370 nan 0.000 0.515 156 H N 1.153 120.124 119.070 -0.165 0.000 2.713 156 H HA -0.180 4.378 4.556 0.003 0.000 0.311 156 H C -0.620 174.662 175.328 -0.076 0.000 1.175 156 H CA 0.820 56.811 56.048 -0.095 0.000 1.143 156 H CB -1.133 28.540 29.762 -0.149 0.000 1.434 156 H HN 0.320 nan 8.280 nan 0.000 0.418 157 N N 0.203 118.899 118.700 -0.007 0.000 2.466 157 N HA 0.339 5.081 4.740 0.003 0.000 0.294 157 N C -0.068 175.465 175.510 0.038 0.000 1.129 157 N CA -0.367 52.684 53.050 0.001 0.000 0.931 157 N CB 1.740 40.196 38.487 -0.052 0.000 1.193 157 N HN 0.077 nan 8.380 nan 0.000 0.500 158 T N 0.761 115.350 114.554 0.059 0.000 2.792 158 T HA 0.427 4.779 4.350 0.003 0.000 0.280 158 T C -0.319 174.377 174.700 -0.006 0.000 0.990 158 T CA -0.456 61.692 62.100 0.079 0.000 0.960 158 T CB 1.167 70.136 68.868 0.169 0.000 0.939 158 T HN 0.082 nan 8.240 nan 0.000 0.439 159 V N 5.582 125.427 119.914 -0.115 0.000 2.577 159 V HA 0.766 4.888 4.120 0.003 0.000 0.303 159 V C -0.914 174.989 176.094 -0.319 0.000 1.042 159 V CA -0.907 61.247 62.300 -0.244 0.000 0.872 159 V CB 1.055 32.686 31.823 -0.320 0.000 0.998 159 V HN 0.881 nan 8.190 nan 0.000 0.423 160 F N 3.157 122.827 119.950 -0.466 0.000 2.645 160 F HA 1.028 5.558 4.527 0.004 0.000 0.310 160 F C -0.189 175.362 175.800 -0.414 0.000 1.102 160 F CA -0.264 57.371 58.000 -0.608 0.000 0.952 160 F CB 1.479 39.590 39.000 -1.481 0.000 1.326 160 F HN 0.635 nan 8.300 nan 0.000 0.456 161 A N 0.915 123.456 122.820 -0.467 0.000 3.421 161 A HA 0.879 5.201 4.320 0.003 0.000 0.174 161 A C -0.951 176.254 177.584 -0.631 0.000 0.804 161 A CA 0.121 51.581 52.037 -0.960 0.000 1.121 161 A CB 0.595 18.607 19.000 -1.646 0.000 1.911 161 A HN 1.333 nan 8.150 nan 0.000 0.759 162 S N -1.609 113.652 115.700 -0.731 0.000 2.541 162 S HA 0.521 4.993 4.470 0.003 0.000 0.271 162 S C -0.783 173.723 174.600 -0.157 0.000 1.133 162 S CA -0.499 57.540 58.200 -0.267 0.000 0.876 162 S CB 1.322 64.473 63.200 -0.081 0.000 1.105 162 S HN 0.547 nan 8.310 nan 0.000 0.470 163 L N 2.786 123.975 121.223 -0.057 0.000 2.554 163 L HA 0.284 4.626 4.340 0.003 0.000 0.226 163 L C 1.216 178.093 176.870 0.013 0.000 1.137 163 L CA 0.968 55.795 54.840 -0.021 0.000 0.863 163 L CB -1.103 40.953 42.059 -0.005 0.000 0.985 163 L HN 0.713 nan 8.230 nan 0.000 0.451 164 T N 1.444 116.025 114.554 0.044 0.000 2.908 164 T HA 0.018 4.370 4.350 0.003 0.000 0.301 164 T C 0.620 175.342 174.700 0.036 0.000 1.019 164 T CA 0.219 62.350 62.100 0.053 0.000 1.152 164 T CB 0.184 69.103 68.868 0.085 0.000 0.966 164 T HN 0.128 nan 8.240 nan 0.000 0.540 165 K N 2.908 123.302 120.400 -0.010 0.000 2.299 165 K HA 0.327 4.649 4.320 0.003 0.000 0.268 165 K C -0.394 176.147 176.600 -0.098 0.000 1.075 165 K CA -0.578 55.668 56.287 -0.068 0.000 0.936 165 K CB 0.535 32.992 32.500 -0.072 0.000 1.228 165 K HN 0.568 nan 8.250 nan 0.000 0.454 166 c N 1.946 120.446 118.600 -0.166 0.000 2.637 166 c HA 0.056 4.628 4.570 0.003 0.000 0.418 166 c C 1.397 175.360 174.090 -0.212 0.000 1.319 166 c CA -0.460 55.780 56.329 -0.147 0.000 1.949 166 c CB 0.375 42.795 42.510 -0.151 0.000 2.639 166 c HN 0.778 nan 8.230 nan 0.000 0.594 167 S N 1.873 117.542 115.700 -0.051 0.000 2.673 167 S HA 0.324 4.796 4.470 0.003 0.000 0.308 167 S C 1.365 175.937 174.600 -0.046 0.000 1.246 167 S CA 1.213 59.397 58.200 -0.025 0.000 1.077 167 S CB -0.387 62.847 63.200 0.057 0.000 0.814 167 S HN 1.813 nan 8.310 nan 0.000 0.503 168 G N 3.430 112.150 108.800 -0.134 0.000 2.179 168 G HA2 -0.268 3.694 3.960 0.003 0.000 0.260 168 G HA3 -0.268 3.694 3.960 0.003 0.000 0.260 168 G C 0.830 175.395 174.900 -0.559 0.000 0.977 168 G CA 0.331 45.345 45.100 -0.142 0.000 0.641 168 G HN 1.493 nan 8.290 nan 0.000 0.533 169 A N 0.092 122.308 122.820 -1.007 0.000 2.208 169 A HA 0.569 4.891 4.320 0.003 0.000 0.209 169 A C 2.588 179.756 177.584 -0.694 0.000 1.161 169 A CA 1.767 52.874 52.037 -1.551 0.000 0.782 169 A CB -0.574 17.325 19.000 -1.836 0.000 0.816 169 A HN 2.601 nan 8.150 nan 0.000 0.477 170 G N -0.105 108.442 108.800 -0.421 0.000 2.547 170 G HA2 -0.348 3.614 3.960 0.003 0.000 0.271 170 G HA3 -0.348 3.614 3.960 0.003 0.000 0.271 170 G C 0.196 174.958 174.900 -0.231 0.000 1.209 170 G CA 0.457 45.411 45.100 -0.245 0.000 0.959 170 G HN 0.450 nan 8.290 nan 0.000 0.563 171 D N 1.268 121.571 120.400 -0.162 0.000 2.491 171 D HA 0.561 5.203 4.640 0.003 0.000 0.228 171 D C 0.936 177.161 176.300 -0.125 0.000 1.183 171 D CA 1.006 54.929 54.000 -0.129 0.000 0.827 171 D CB -0.437 40.316 40.800 -0.078 0.000 0.989 171 D HN 1.043 nan 8.370 nan 0.000 0.494 172 A N -0.214 122.493 122.820 -0.189 0.000 3.129 172 A HA 0.311 4.633 4.320 0.003 0.000 0.282 172 A C 1.461 178.900 177.584 -0.242 0.000 0.948 172 A CA -0.431 51.515 52.037 -0.153 0.000 1.027 172 A CB 0.161 19.103 19.000 -0.097 0.000 1.123 172 A HN 0.073 nan 8.150 nan 0.000 0.485 173 S N -0.060 115.461 115.700 -0.297 0.000 2.399 173 S HA 0.130 4.602 4.470 0.003 0.000 0.231 173 S C 0.208 174.376 174.600 -0.721 0.000 1.022 173 S CA 1.352 59.287 58.200 -0.443 0.000 0.983 173 S CB -0.215 62.823 63.200 -0.269 0.000 0.803 173 S HN 0.623 nan 8.310 nan 0.000 0.480 174 F N -0.934 118.960 119.950 -0.093 0.000 2.824 174 F HA 0.521 5.051 4.527 0.005 0.000 0.330 174 F C 0.318 176.069 175.800 -0.081 0.000 1.175 174 F CA -1.164 56.769 58.000 -0.112 0.000 0.974 174 F CB 1.066 39.907 39.000 -0.265 0.000 1.430 174 F HN -0.195 nan 8.300 nan 0.000 0.507 175 D N -0.925 119.579 120.400 0.173 0.000 3.093 175 D HA 0.457 5.099 4.640 0.003 0.000 0.200 175 D C -0.275 176.176 176.300 0.252 0.000 1.344 175 D CA -0.028 54.059 54.000 0.145 0.000 1.133 175 D CB 0.584 41.446 40.800 0.104 0.000 1.188 175 D HN 0.708 nan 8.370 nan 0.000 0.583 176 G N -1.517 107.409 108.800 0.211 0.000 2.476 176 G HA2 0.455 4.417 3.960 0.003 0.000 0.269 176 G HA3 0.455 4.417 3.960 0.003 0.000 0.269 176 G C 0.529 175.515 174.900 0.144 0.000 1.195 176 G CA 0.090 45.305 45.100 0.192 0.000 0.843 176 G HN 0.386 nan 8.290 nan 0.000 0.545 177 G N 0.041 108.777 108.800 -0.108 0.000 2.557 177 G HA2 0.201 4.163 3.960 0.003 0.000 0.213 177 G HA3 0.201 4.163 3.960 0.003 0.000 0.213 177 G C 0.397 175.166 174.900 -0.219 0.000 1.221 177 G CA 0.037 44.832 45.100 -0.509 0.000 0.832 177 G HN 0.551 nan 8.290 nan 0.000 0.556 178 I N 1.778 122.282 120.570 -0.109 0.000 2.521 178 I HA 0.334 4.506 4.170 0.003 0.000 0.277 178 I C -1.746 174.404 176.117 0.055 0.000 1.054 178 I CA -0.603 60.688 61.300 -0.014 0.000 1.117 178 I CB 1.951 39.969 38.000 0.029 0.000 1.217 178 I HN -0.023 nan 8.210 nan 0.000 0.469 179 D N 7.544 127.973 120.400 0.049 0.000 2.252 179 D HA 0.705 5.347 4.640 0.003 0.000 0.245 179 D C -0.386 175.963 176.300 0.081 0.000 1.009 179 D CA -0.272 53.774 54.000 0.077 0.000 0.870 179 D CB 2.210 43.049 40.800 0.066 0.000 1.251 179 D HN 0.423 nan 8.370 nan 0.000 0.460 180 M N -0.540 119.124 119.600 0.106 0.000 2.531 180 M HA 0.680 5.162 4.480 0.003 0.000 0.286 180 M C -1.651 174.721 176.300 0.120 0.000 1.232 180 M CA -0.828 54.530 55.300 0.097 0.000 0.877 180 M CB 3.265 35.920 32.600 0.092 0.000 1.726 180 M HN 0.269 nan 8.290 nan 0.000 0.463 181 K N 0.276 120.744 120.400 0.113 0.000 2.579 181 K HA 0.539 4.861 4.320 0.003 0.000 0.284 181 K C -1.241 175.442 176.600 0.138 0.000 0.990 181 K CA -1.057 55.324 56.287 0.157 0.000 0.880 181 K CB 1.645 34.261 32.500 0.193 0.000 1.488 181 K HN 0.811 nan 8.250 nan 0.000 0.425 182 K N 0.176 120.686 120.400 0.183 0.000 3.125 182 K HA -0.214 4.108 4.320 0.003 0.000 0.268 182 K C 0.409 177.085 176.600 0.127 0.000 1.078 182 K CA 0.758 57.137 56.287 0.153 0.000 0.775 182 K CB -2.011 30.557 32.500 0.114 0.000 1.253 182 K HN 1.256 nan 8.250 nan 0.000 0.486 183 G N -1.028 107.852 108.800 0.132 0.000 2.132 183 G HA2 -0.292 3.670 3.960 0.003 0.000 0.234 183 G HA3 -0.292 3.670 3.960 0.003 0.000 0.234 183 G C 0.214 175.246 174.900 0.220 0.000 0.989 183 G CA -0.086 45.103 45.100 0.148 0.000 0.676 183 G HN 0.282 nan 8.290 nan 0.000 0.522 184 V N 1.743 121.757 119.914 0.166 0.000 2.617 184 V HA 0.465 4.587 4.120 0.003 0.000 0.304 184 V C 0.754 176.957 176.094 0.181 0.000 1.040 184 V CA 1.080 63.462 62.300 0.136 0.000 1.149 184 V CB 0.184 32.050 31.823 0.073 0.000 0.914 184 V HN 0.843 nan 8.190 nan 0.000 0.487 185 H N 1.063 120.196 119.070 0.104 0.000 2.980 185 H HA 0.674 5.231 4.556 0.003 0.000 0.367 185 H C -0.503 174.928 175.328 0.171 0.000 1.206 185 H CA -1.229 54.867 56.048 0.080 0.000 1.126 185 H CB 0.714 30.556 29.762 0.134 0.000 1.838 185 H HN 0.656 nan 8.280 nan 0.000 0.552 186 H N -0.985 118.139 119.070 0.089 0.000 2.794 186 H HA 0.010 4.568 4.556 0.003 0.000 0.334 186 H C -1.397 173.983 175.328 0.087 0.000 1.154 186 H CA 0.752 56.870 56.048 0.116 0.000 1.129 186 H CB -1.515 28.344 29.762 0.162 0.000 1.600 186 H HN 0.556 nan 8.280 nan 0.000 0.410 187 V N 1.470 121.462 119.914 0.130 0.000 2.588 187 V HA 0.464 4.586 4.120 0.003 0.000 0.304 187 V C 0.527 176.680 176.094 0.099 0.000 1.042 187 V CA -0.590 61.768 62.300 0.096 0.000 0.877 187 V CB 2.466 34.302 31.823 0.022 0.000 0.996 187 V HN 0.479 nan 8.190 nan 0.000 0.425 188 T N 3.931 118.568 114.554 0.139 0.000 2.771 188 T HA 0.527 4.879 4.350 0.003 0.000 0.281 188 T C -0.405 174.385 174.700 0.151 0.000 0.982 188 T CA -0.293 61.902 62.100 0.157 0.000 0.978 188 T CB 1.392 70.386 68.868 0.210 0.000 0.930 188 T HN 0.361 nan 8.240 nan 0.000 0.447 189 V N 4.641 124.524 119.914 -0.051 0.000 2.313 189 V HA 0.601 4.723 4.120 0.003 0.000 0.278 189 V C -0.039 175.963 176.094 -0.153 0.000 1.017 189 V CA -0.633 61.611 62.300 -0.092 0.000 0.823 189 V CB 0.769 32.483 31.823 -0.182 0.000 1.010 189 V HN 1.043 nan 8.190 nan 0.000 0.443 190 S N 2.948 118.538 115.700 -0.184 0.000 2.546 190 S HA 0.697 5.169 4.470 0.003 0.000 0.274 190 S C -0.523 173.902 174.600 -0.291 0.000 1.121 190 S CA -0.704 57.237 58.200 -0.432 0.000 0.887 190 S CB 1.156 64.018 63.200 -0.564 0.000 1.094 190 S HN 0.696 nan 8.310 nan 0.000 0.474 191 Y N -0.368 119.658 120.300 -0.457 0.000 3.825 191 Y HA -0.235 4.317 4.550 0.003 0.000 0.221 191 Y C 0.228 175.847 175.900 -0.468 0.000 1.195 191 Y CA 0.594 58.358 58.100 -0.561 0.000 1.699 191 Y CB -2.249 35.543 38.460 -1.113 0.000 1.531 191 Y HN 0.736 nan 8.280 nan 0.000 0.640 192 N N 0.158 118.713 118.700 -0.242 0.000 2.508 192 N HA 0.275 5.017 4.740 0.003 0.000 0.285 192 N C -0.896 174.562 175.510 -0.087 0.000 1.144 192 N CA -0.452 52.520 53.050 -0.131 0.000 0.978 192 N CB 1.165 39.592 38.487 -0.100 0.000 1.180 192 N HN 0.123 nan 8.380 nan 0.000 0.484 193 Y N 1.414 121.643 120.300 -0.118 0.000 2.345 193 Y HA 0.387 4.939 4.550 0.004 0.000 0.331 193 Y C -1.229 174.688 175.900 0.028 0.000 0.959 193 Y CA -1.204 56.862 58.100 -0.056 0.000 1.204 193 Y CB 0.545 39.024 38.460 0.032 0.000 1.135 193 Y HN 0.113 nan 8.280 nan 0.000 0.477 194 V N 9.150 129.199 119.914 0.224 0.000 2.407 194 V HA 0.410 4.532 4.120 0.003 0.000 0.291 194 V C -1.295 174.877 176.094 0.129 0.000 1.018 194 V CA -0.795 61.526 62.300 0.035 0.000 0.842 194 V CB 0.867 32.711 31.823 0.035 0.000 0.996 194 V HN 0.603 nan 8.190 nan 0.000 0.426 195 Y N 2.833 123.101 120.300 -0.054 0.000 2.534 195 Y HA 0.680 5.233 4.550 0.004 0.000 0.345 195 Y C -0.036 175.891 175.900 0.045 0.000 1.031 195 Y CA -1.716 56.361 58.100 -0.037 0.000 1.022 195 Y CB 1.380 39.677 38.460 -0.272 0.000 1.292 195 Y HN 0.467 nan 8.280 nan 0.000 0.459 196 N N 0.742 119.565 118.700 0.206 0.000 2.756 196 N HA -0.267 4.475 4.740 0.003 0.000 0.248 196 N C -1.921 173.566 175.510 -0.039 0.000 1.062 196 N CA 1.118 54.217 53.050 0.082 0.000 0.696 196 N CB -1.732 36.816 38.487 0.102 0.000 0.946 196 N HN 0.853 nan 8.380 nan 0.000 0.548 197 Y N -0.157 120.094 120.300 -0.081 0.000 2.373 197 Y HA 0.255 4.807 4.550 0.003 0.000 0.336 197 Y C 1.275 177.145 175.900 -0.050 0.000 0.979 197 Y CA -0.678 57.358 58.100 -0.107 0.000 1.080 197 Y CB 1.530 39.918 38.460 -0.119 0.000 1.190 197 Y HN 0.089 nan 8.280 nan 0.000 0.446 198 Q N 2.779 122.560 119.800 -0.031 0.000 2.049 198 Q HA 0.002 4.344 4.340 0.003 0.000 0.198 198 Q C -0.430 175.629 176.000 0.098 0.000 0.971 198 Q CA 1.337 57.156 55.803 0.026 0.000 0.833 198 Q CB 0.311 29.040 28.738 -0.015 0.000 0.896 198 Q HN 0.539 nan 8.270 nan 0.000 0.434 199 K N 0.243 120.762 120.400 0.198 0.000 2.527 199 K HA 0.220 4.542 4.320 0.003 0.000 0.240 199 K C 0.236 176.942 176.600 0.176 0.000 0.989 199 K CA -0.371 56.008 56.287 0.154 0.000 0.985 199 K CB 2.100 34.672 32.500 0.120 0.000 1.221 199 K HN -0.060 nan 8.250 nan 0.000 0.458 200 V N 1.159 121.091 119.914 0.031 0.000 2.244 200 V HA -0.070 4.052 4.120 0.003 0.000 0.244 200 V C 0.613 176.632 176.094 -0.126 0.000 1.042 200 V CA 1.465 63.696 62.300 -0.114 0.000 1.006 200 V CB -0.053 31.634 31.823 -0.226 0.000 0.641 200 V HN 0.773 nan 8.190 nan 0.000 0.446 201 A N 0.026 122.789 122.820 -0.095 0.000 2.476 201 A HA 0.648 4.970 4.320 0.003 0.000 0.280 201 A C -1.285 176.308 177.584 0.014 0.000 1.081 201 A CA -0.348 51.674 52.037 -0.025 0.000 0.753 201 A CB 1.075 20.061 19.000 -0.023 0.000 1.248 201 A HN 0.230 nan 8.150 nan 0.000 0.424 202 L N 2.134 123.395 121.223 0.063 0.000 2.334 202 L HA 0.642 4.984 4.340 0.003 0.000 0.277 202 L C -0.239 176.709 176.870 0.129 0.000 1.075 202 L CA -0.023 54.867 54.840 0.084 0.000 0.804 202 L CB 1.129 43.243 42.059 0.092 0.000 1.174 202 L HN 0.657 nan 8.230 nan 0.000 0.438 203 N N 3.739 122.519 118.700 0.132 0.000 2.690 203 N HA 0.513 5.255 4.740 0.003 0.000 0.255 203 N C -0.916 174.673 175.510 0.132 0.000 1.195 203 N CA 0.360 53.507 53.050 0.162 0.000 0.790 203 N CB 1.188 39.810 38.487 0.225 0.000 1.216 203 N HN 0.933 nan 8.380 nan 0.000 0.528 204 G N 2.893 111.777 108.800 0.141 0.000 3.434 204 G HA2 -0.244 3.718 3.960 0.003 0.000 0.686 204 G HA3 -0.244 3.718 3.960 0.003 0.000 0.686 204 G C 0.055 175.027 174.900 0.120 0.000 1.099 204 G CA -0.162 45.014 45.100 0.126 0.000 0.931 204 G HN 0.577 nan 8.290 nan 0.000 0.520 205 Y N 1.176 121.502 120.300 0.043 0.000 2.490 205 Y HA 0.558 5.110 4.550 0.003 0.000 0.285 205 Y C 1.114 177.032 175.900 0.029 0.000 1.117 205 Y CA 0.752 58.873 58.100 0.036 0.000 1.262 205 Y CB 0.206 38.687 38.460 0.035 0.000 1.043 205 Y HN 1.504 nan 8.280 nan 0.000 0.553 206 S N -1.528 113.776 115.700 -0.660 0.000 2.611 206 S HA 0.236 4.708 4.470 0.003 0.000 0.268 206 S C -0.520 173.881 174.600 -0.332 0.000 1.156 206 S CA -0.527 57.368 58.200 -0.508 0.000 0.817 206 S CB 0.906 63.680 63.200 -0.709 0.000 1.122 206 S HN 0.051 nan 8.310 nan 0.000 0.466 207 D N 1.634 121.914 120.400 -0.200 0.000 2.263 207 D HA -0.013 4.629 4.640 0.003 0.000 0.208 207 D C 1.827 178.055 176.300 -0.120 0.000 0.971 207 D CA 1.769 55.694 54.000 -0.124 0.000 0.867 207 D CB -0.246 40.506 40.800 -0.080 0.000 0.929 207 D HN 0.644 nan 8.370 nan 0.000 0.492 208 S N -0.461 115.140 115.700 -0.165 0.000 2.575 208 S HA -0.052 4.420 4.470 0.003 0.000 0.215 208 S C 0.757 175.297 174.600 -0.100 0.000 0.966 208 S CA -0.378 57.757 58.200 -0.109 0.000 0.911 208 S CB 0.185 63.340 63.200 -0.075 0.000 0.780 208 S HN -0.113 nan 8.310 nan 0.000 0.514 209 D N 3.406 123.697 120.400 -0.183 0.000 2.597 209 D HA 0.101 4.743 4.640 0.003 0.000 0.228 209 D C 1.435 177.742 176.300 0.012 0.000 1.120 209 D CA 0.361 54.328 54.000 -0.056 0.000 1.083 209 D CB 0.303 41.046 40.800 -0.095 0.000 1.116 209 D HN 0.479 nan 8.370 nan 0.000 0.487 210 T N -0.654 113.916 114.554 0.025 0.000 2.951 210 T HA -0.096 4.256 4.350 0.003 0.000 0.268 210 T C 1.686 176.410 174.700 0.040 0.000 1.073 210 T CA 0.539 62.654 62.100 0.025 0.000 1.134 210 T CB 0.018 68.898 68.868 0.020 0.000 0.884 210 T HN 0.191 nan 8.240 nan 0.000 0.479 211 K N 1.194 121.632 120.400 0.063 0.000 2.209 211 K HA -0.038 4.284 4.320 0.003 0.000 0.204 211 K C 1.865 178.507 176.600 0.070 0.000 1.048 211 K CA 1.131 57.459 56.287 0.068 0.000 0.940 211 K CB -0.339 32.214 32.500 0.088 0.000 0.729 211 K HN 0.297 nan 8.250 nan 0.000 0.451 212 N N 0.863 119.609 118.700 0.077 0.000 2.609 212 N HA -0.095 4.647 4.740 0.003 0.000 0.190 212 N C 1.450 176.993 175.510 0.055 0.000 1.157 212 N CA 0.791 53.888 53.050 0.079 0.000 0.918 212 N CB -0.006 38.534 38.487 0.088 0.000 0.978 212 N HN 0.163 nan 8.380 nan 0.000 0.448 213 S N -1.153 114.569 115.700 0.036 0.000 2.419 213 S HA -0.074 4.398 4.470 0.003 0.000 0.233 213 S C 1.904 176.507 174.600 0.004 0.000 1.016 213 S CA 0.832 59.043 58.200 0.019 0.000 0.974 213 S CB -0.296 62.910 63.200 0.010 0.000 0.786 213 S HN 0.292 nan 8.310 nan 0.000 0.492 214 A N 1.359 124.182 122.820 0.005 0.000 2.167 214 A HA 0.637 4.959 4.320 0.003 0.000 0.214 214 A C 1.266 178.844 177.584 -0.011 0.000 1.151 214 A CA 0.428 52.449 52.037 -0.027 0.000 0.735 214 A CB -0.976 17.989 19.000 -0.058 0.000 0.802 214 A HN 0.849 nan 8.150 nan 0.000 0.467 215 A N 0.884 123.720 122.820 0.027 0.000 2.520 215 A HA 0.473 4.795 4.320 0.003 0.000 0.245 215 A C 0.201 177.727 177.584 -0.097 0.000 1.072 215 A CA 0.052 52.106 52.037 0.029 0.000 0.761 215 A CB 0.074 19.118 19.000 0.074 0.000 1.004 215 A HN 0.309 nan 8.150 nan 0.000 0.499 216 R N 2.436 122.788 120.500 -0.247 0.000 2.521 216 R HA 0.433 4.775 4.340 0.003 0.000 0.295 216 R C -1.386 174.639 176.300 -0.458 0.000 1.183 216 R CA -0.222 55.461 56.100 -0.694 0.000 0.957 216 R CB 1.240 30.684 30.300 -1.427 0.000 1.171 216 R HN 0.707 nan 8.270 nan 0.000 0.494 217 T N 1.099 115.642 114.554 -0.018 0.000 2.881 217 T HA 0.401 4.753 4.350 0.003 0.000 0.290 217 T C -0.201 174.724 174.700 0.375 0.000 1.000 217 T CA -0.514 61.667 62.100 0.135 0.000 0.978 217 T CB 2.150 71.014 68.868 -0.007 0.000 0.997 217 T HN 0.218 nan 8.240 nan 0.000 0.443 218 T N 3.365 118.078 114.554 0.266 0.000 2.756 218 T HA 0.442 4.794 4.350 0.003 0.000 0.290 218 T C -1.000 173.730 174.700 0.049 0.000 0.985 218 T CA -0.454 61.804 62.100 0.262 0.000 0.955 218 T CB 0.073 69.070 68.868 0.214 0.000 0.930 218 T HN 0.429 nan 8.240 nan 0.000 0.451 219 Y N 3.741 124.129 120.300 0.148 0.000 2.369 219 Y HA 0.480 5.032 4.550 0.003 0.000 0.337 219 Y C 0.654 176.469 175.900 -0.142 0.000 0.961 219 Y CA -0.997 57.125 58.100 0.037 0.000 1.186 219 Y CB 0.579 39.114 38.460 0.124 0.000 1.139 219 Y HN 0.810 nan 8.280 nan 0.000 0.494 220 H N -1.729 117.173 119.070 -0.281 0.000 2.930 220 H HA 0.501 5.059 4.556 0.003 0.000 0.371 220 H C -0.661 174.319 175.328 -0.580 0.000 1.169 220 H CA -1.628 54.007 56.048 -0.688 0.000 1.157 220 H CB 0.928 29.854 29.762 -1.393 0.000 1.789 220 H HN 0.655 nan 8.280 nan 0.000 0.547 221 H N -0.735 117.951 119.070 -0.640 0.000 2.899 221 H HA -0.193 4.365 4.556 0.003 0.000 0.282 221 H C -0.583 174.316 175.328 -0.715 0.000 1.198 221 H CA 0.976 56.576 56.048 -0.746 0.000 1.140 221 H CB -1.478 27.491 29.762 -1.320 0.000 1.317 221 H HN 0.726 nan 8.280 nan 0.000 0.375 222 N N 1.028 119.357 118.700 -0.619 0.000 2.524 222 N HA 0.247 4.989 4.740 0.003 0.000 0.283 222 N C 0.364 175.318 175.510 -0.927 0.000 1.142 222 N CA -0.485 52.098 53.050 -0.778 0.000 0.984 222 N CB 1.291 39.192 38.487 -0.977 0.000 1.155 222 N HN 0.318 nan 8.380 nan 0.000 0.467 223 R N 1.717 121.762 120.500 -0.759 0.000 2.265 223 R HA 0.329 4.671 4.340 0.003 0.000 0.328 223 R C -1.319 174.675 176.300 -0.510 0.000 0.969 223 R CA -0.400 55.369 56.100 -0.552 0.000 0.832 223 R CB 0.273 30.320 30.300 -0.422 0.000 1.139 223 R HN 0.324 nan 8.270 nan 0.000 0.457 224 F N 2.884 122.683 119.950 -0.252 0.000 2.403 224 F HA 0.380 4.909 4.527 0.003 0.000 0.355 224 F C -0.130 175.596 175.800 -0.125 0.000 1.119 224 F CA -0.787 57.101 58.000 -0.187 0.000 1.007 224 F CB 1.770 40.544 39.000 -0.377 0.000 1.194 224 F HN 0.488 nan 8.300 nan 0.000 0.443 225 E N 1.977 122.312 120.200 0.225 0.000 2.290 225 E HA 0.361 4.713 4.350 0.003 0.000 0.274 225 E C -0.662 176.048 176.600 0.184 0.000 0.889 225 E CA -0.697 55.796 56.400 0.155 0.000 0.760 225 E CB 1.058 30.870 29.700 0.186 0.000 1.206 225 E HN 0.488 nan 8.360 nan 0.000 0.419 226 N N 1.946 120.716 118.700 0.118 0.000 2.681 226 N HA -0.173 4.569 4.740 0.003 0.000 0.259 226 N C -1.442 174.136 175.510 0.114 0.000 1.066 226 N CA 1.261 54.374 53.050 0.104 0.000 0.717 226 N CB -0.894 37.655 38.487 0.104 0.000 0.885 226 N HN 0.372 nan 8.380 nan 0.000 0.547 227 V N -2.755 117.219 119.914 0.100 0.000 3.040 227 V HA 0.637 4.759 4.120 0.003 0.000 0.312 227 V C 0.944 177.071 176.094 0.054 0.000 1.115 227 V CA -0.562 61.794 62.300 0.093 0.000 0.998 227 V CB 2.230 34.116 31.823 0.105 0.000 1.042 227 V HN 0.202 nan 8.190 nan 0.000 0.433 228 E N 1.358 121.582 120.200 0.040 0.000 2.132 228 E HA 0.270 4.622 4.350 0.003 0.000 0.193 228 E C 0.584 177.184 176.600 -0.000 0.000 0.951 228 E CA 1.101 57.510 56.400 0.015 0.000 0.843 228 E CB 0.704 30.409 29.700 0.009 0.000 0.807 228 E HN 0.991 nan 8.360 nan 0.000 0.467 229 S N -0.933 114.766 115.700 -0.002 0.000 2.661 229 S HA 0.474 4.946 4.470 0.003 0.000 0.268 229 S C -1.041 173.535 174.600 -0.040 0.000 1.162 229 S CA -0.980 57.207 58.200 -0.022 0.000 0.817 229 S CB 1.720 64.910 63.200 -0.016 0.000 1.141 229 S HN 0.172 nan 8.310 nan 0.000 0.477 230 R N -0.532 119.937 120.500 -0.052 0.000 2.958 230 R HA -0.065 4.277 4.340 0.003 0.000 0.277 230 R C -1.078 175.121 176.300 -0.168 0.000 0.940 230 R CA 0.688 56.746 56.100 -0.071 0.000 0.664 230 R CB -2.244 28.037 30.300 -0.032 0.000 1.551 230 R HN 0.859 nan 8.270 nan 0.000 0.455 231 V N -0.131 119.666 119.914 -0.195 0.000 2.637 231 V HA 0.244 4.366 4.120 0.003 0.000 0.296 231 V C -1.898 174.067 176.094 -0.214 0.000 1.118 231 V CA -0.949 61.127 62.300 -0.372 0.000 1.230 231 V CB 1.120 32.753 31.823 -0.316 0.000 1.360 231 V HN 0.240 nan 8.190 nan 0.000 0.620 232 P HA 0.408 nan 4.420 nan 0.000 0.285 232 P C -0.481 176.759 177.300 -0.100 0.000 1.285 232 P CA -0.788 62.154 63.100 -0.264 0.000 0.854 232 P CB 2.456 33.902 31.700 -0.423 0.000 1.180 233 L N 1.201 122.393 121.223 -0.051 0.000 2.342 233 L HA 0.193 4.535 4.340 0.003 0.000 0.285 233 L C 0.399 177.293 176.870 0.040 0.000 1.095 233 L CA -0.092 54.750 54.840 0.004 0.000 0.843 233 L CB -0.250 41.816 42.059 0.012 0.000 1.201 233 L HN 0.370 nan 8.230 nan 0.000 0.445 234 Q N 5.941 125.778 119.800 0.061 0.000 2.325 234 Q HA 0.411 4.753 4.340 0.003 0.000 0.262 234 Q C -1.115 174.931 176.000 0.077 0.000 0.968 234 Q CA -0.749 55.114 55.803 0.099 0.000 0.877 234 Q CB 1.170 29.994 28.738 0.143 0.000 1.253 234 Q HN 0.610 nan 8.270 nan 0.000 0.448 235 R N 3.725 124.267 120.500 0.070 0.000 2.343 235 R HA 0.497 4.839 4.340 0.003 0.000 0.320 235 R C -0.555 175.777 176.300 0.053 0.000 0.956 235 R CA -0.522 55.602 56.100 0.041 0.000 0.836 235 R CB 1.389 31.695 30.300 0.010 0.000 1.151 235 R HN 0.807 nan 8.270 nan 0.000 0.450 236 R N 0.796 121.324 120.500 0.046 0.000 3.824 236 R HA -0.214 4.128 4.340 0.003 0.000 0.502 236 R C 0.330 176.673 176.300 0.071 0.000 0.241 236 R CA 0.731 56.861 56.100 0.050 0.000 1.568 236 R CB -1.169 29.152 30.300 0.035 0.000 1.045 236 R HN 1.010 nan 8.270 nan 0.000 0.545 237 G N -0.726 108.106 108.800 0.052 0.000 2.750 237 G HA2 -0.168 3.794 3.960 0.003 0.000 0.228 237 G HA3 -0.168 3.794 3.960 0.003 0.000 0.228 237 G C -0.871 174.075 174.900 0.077 0.000 1.367 237 G CA -0.217 44.912 45.100 0.048 0.000 0.871 237 G HN 0.522 nan 8.290 nan 0.000 0.560 238 L N 0.604 121.879 121.223 0.088 0.000 2.365 238 L HA 0.730 5.072 4.340 0.003 0.000 0.273 238 L C 0.538 177.632 176.870 0.373 0.000 1.000 238 L CA -0.315 54.657 54.840 0.219 0.000 0.819 238 L CB 2.247 44.399 42.059 0.155 0.000 1.284 238 L HN 1.141 nan 8.230 nan 0.000 0.418 239 S N 0.145 116.179 115.700 0.557 0.000 2.570 239 S HA 0.490 4.962 4.470 0.003 0.000 0.286 239 S C -1.194 173.791 174.600 0.641 0.000 1.099 239 S CA -0.747 57.809 58.200 0.594 0.000 0.913 239 S CB 1.941 65.459 63.200 0.530 0.000 1.085 239 S HN 0.747 nan 8.310 nan 0.000 0.480 240 H N 1.374 120.716 119.070 0.453 0.000 2.708 240 H HA 0.553 5.111 4.556 0.003 0.000 0.320 240 H C -1.379 174.185 175.328 0.394 0.000 0.991 240 H CA -0.918 55.294 56.048 0.274 0.000 1.243 240 H CB 0.599 30.426 29.762 0.107 0.000 1.446 240 H HN 0.600 nan 8.280 nan 0.000 0.502 241 I N 7.656 128.445 120.570 0.365 0.000 2.405 241 I HA 0.156 4.328 4.170 0.003 0.000 0.280 241 I C -1.219 175.033 176.117 0.224 0.000 1.027 241 I CA -0.738 60.740 61.300 0.297 0.000 1.161 241 I CB 0.382 38.590 38.000 0.345 0.000 1.300 241 I HN 0.471 nan 8.210 nan 0.000 0.463 242 Y N 4.530 124.785 120.300 -0.076 0.000 2.524 242 Y HA 0.520 5.072 4.550 0.003 0.000 0.347 242 Y C 0.267 176.083 175.900 -0.140 0.000 1.005 242 Y CA -1.407 56.621 58.100 -0.120 0.000 1.025 242 Y CB 1.141 39.407 38.460 -0.324 0.000 1.275 242 Y HN 0.454 nan 8.280 nan 0.000 0.460 243 N N 1.161 119.829 118.700 -0.053 0.000 2.714 243 N HA -0.236 4.506 4.740 0.003 0.000 0.250 243 N C -1.398 173.863 175.510 -0.415 0.000 1.117 243 N CA 1.054 53.918 53.050 -0.311 0.000 0.719 243 N CB -1.216 36.826 38.487 -0.741 0.000 1.081 243 N HN 0.818 nan 8.380 nan 0.000 0.557 244 N N 0.338 118.908 118.700 -0.217 0.000 2.509 244 N HA 0.191 4.933 4.740 0.003 0.000 0.287 244 N C -0.527 174.893 175.510 -0.150 0.000 1.121 244 N CA -0.219 52.658 53.050 -0.289 0.000 0.977 244 N CB 1.009 39.328 38.487 -0.281 0.000 1.167 244 N HN 0.143 nan 8.380 nan 0.000 0.476 245 Y N 1.863 121.903 120.300 -0.434 0.000 2.331 245 Y HA 0.436 4.988 4.550 0.004 0.000 0.338 245 Y C -1.443 174.304 175.900 -0.255 0.000 0.976 245 Y CA -1.211 56.747 58.100 -0.236 0.000 1.137 245 Y CB 0.213 38.504 38.460 -0.281 0.000 1.172 245 Y HN 0.338 nan 8.280 nan 0.000 0.478 246 F N 5.468 125.211 119.950 -0.346 0.000 2.444 246 F HA 0.413 4.942 4.527 0.003 0.000 0.342 246 F C -0.228 175.316 175.800 -0.426 0.000 1.121 246 F CA -0.731 57.124 58.000 -0.243 0.000 0.997 246 F CB 1.542 40.559 39.000 0.029 0.000 1.130 246 F HN 0.526 nan 8.300 nan 0.000 0.454 247 N N 1.958 120.493 118.700 -0.275 0.000 2.369 247 N HA 0.286 5.028 4.740 0.003 0.000 0.287 247 N C -1.292 174.207 175.510 -0.018 0.000 1.067 247 N CA -0.967 51.981 53.050 -0.170 0.000 0.888 247 N CB 1.053 39.343 38.487 -0.328 0.000 1.616 247 N HN 0.612 nan 8.380 nan 0.000 0.482 248 N N 0.643 119.366 118.700 0.039 0.000 2.708 248 N HA -0.151 4.591 4.740 0.003 0.000 0.255 248 N C -1.484 174.058 175.510 0.054 0.000 1.046 248 N CA 0.438 53.515 53.050 0.045 0.000 0.715 248 N CB -0.672 37.841 38.487 0.044 0.000 0.895 248 N HN 0.202 nan 8.380 nan 0.000 0.545 249 V N 1.038 120.989 119.914 0.062 0.000 2.311 249 V HA 0.221 4.343 4.120 0.003 0.000 0.275 249 V C 1.530 177.629 176.094 0.008 0.000 1.022 249 V CA 0.140 62.475 62.300 0.060 0.000 0.830 249 V CB 1.154 33.050 31.823 0.121 0.000 1.012 249 V HN 0.542 nan 8.190 nan 0.000 0.452 250 T N -0.304 114.251 114.554 0.002 0.000 3.051 250 T HA -0.035 4.317 4.350 0.003 0.000 0.255 250 T C 1.323 176.002 174.700 -0.035 0.000 1.085 250 T CA 1.052 63.142 62.100 -0.016 0.000 1.109 250 T CB 0.306 69.172 68.868 -0.003 0.000 0.921 250 T HN 0.526 nan 8.240 nan 0.000 0.488 251 T N 1.622 116.154 114.554 -0.036 0.000 3.151 251 T HA 0.359 4.711 4.350 0.003 0.000 0.239 251 T C 0.484 175.143 174.700 -0.067 0.000 0.979 251 T CA 0.511 62.583 62.100 -0.047 0.000 1.194 251 T CB 0.300 69.148 68.868 -0.034 0.000 0.982 251 T HN 0.641 nan 8.240 nan 0.000 0.428 252 S N -0.594 115.069 115.700 -0.063 0.000 2.567 252 S HA 0.722 5.194 4.470 0.003 0.000 0.270 252 S C 0.087 174.645 174.600 -0.070 0.000 1.152 252 S CA -0.473 57.676 58.200 -0.085 0.000 0.835 252 S CB 1.540 64.703 63.200 -0.062 0.000 1.115 252 S HN 0.339 nan 8.310 nan 0.000 0.459 253 G N 0.592 109.331 108.800 -0.102 0.000 3.223 253 G HA2 0.511 4.473 3.960 0.003 0.000 0.198 253 G HA3 0.511 4.473 3.960 0.003 0.000 0.198 253 G C -0.209 174.665 174.900 -0.043 0.000 1.980 253 G CA -0.954 44.114 45.100 -0.053 0.000 0.828 253 G HN 0.801 nan 8.290 nan 0.000 0.680 254 I N 2.130 122.668 120.570 -0.054 0.000 2.505 254 I HA 0.102 4.274 4.170 0.003 0.000 0.287 254 I C -0.433 175.684 176.117 0.001 0.000 1.104 254 I CA -0.048 61.249 61.300 -0.003 0.000 1.387 254 I CB 0.486 38.513 38.000 0.045 0.000 1.404 254 I HN 0.129 nan 8.210 nan 0.000 0.528 255 N N 7.133 125.854 118.700 0.034 0.000 2.626 255 N HA 0.299 5.041 4.740 0.003 0.000 0.249 255 N C -1.154 174.420 175.510 0.107 0.000 1.021 255 N CA -0.379 52.714 53.050 0.070 0.000 0.886 255 N CB 1.259 39.765 38.487 0.032 0.000 1.149 255 N HN 0.224 nan 8.380 nan 0.000 0.517 256 V N 4.010 124.035 119.914 0.186 0.000 2.407 256 V HA 0.580 4.702 4.120 0.003 0.000 0.278 256 V C 0.439 176.562 176.094 0.049 0.000 1.037 256 V CA -0.498 61.895 62.300 0.154 0.000 0.900 256 V CB 0.846 32.815 31.823 0.242 0.000 0.983 256 V HN 0.485 nan 8.190 nan 0.000 0.459 257 R N 3.387 123.892 120.500 0.010 0.000 2.836 257 R HA 0.686 5.028 4.340 0.003 0.000 0.269 257 R C -0.428 175.843 176.300 -0.048 0.000 1.010 257 R CA -1.107 54.968 56.100 -0.041 0.000 0.930 257 R CB 1.153 31.446 30.300 -0.012 0.000 1.218 257 R HN 0.462 nan 8.270 nan 0.000 0.473 258 M N 0.702 120.262 119.600 -0.068 0.000 2.360 258 M HA -0.196 4.286 4.480 0.003 0.000 0.202 258 M C 0.615 176.907 176.300 -0.012 0.000 0.390 258 M CA 1.479 56.756 55.300 -0.040 0.000 0.470 258 M CB -2.507 30.079 32.600 -0.024 0.000 1.637 258 M HN 1.201 nan 8.290 nan 0.000 0.885 259 G N -1.329 107.454 108.800 -0.030 0.000 2.189 259 G HA2 -0.184 3.778 3.960 0.003 0.000 0.267 259 G HA3 -0.184 3.778 3.960 0.003 0.000 0.267 259 G C 0.587 175.571 174.900 0.139 0.000 0.975 259 G CA 0.749 45.919 45.100 0.117 0.000 0.644 259 G HN 1.380 nan 8.290 nan 0.000 0.537 260 G N -0.493 108.348 108.800 0.070 0.000 2.554 260 G HA2 0.489 4.451 3.960 0.003 0.000 0.238 260 G HA3 0.489 4.451 3.960 0.003 0.000 0.238 260 G C -0.027 174.970 174.900 0.161 0.000 1.259 260 G CA -0.001 45.160 45.100 0.103 0.000 0.843 260 G HN 0.800 nan 8.290 nan 0.000 0.582 261 I N 0.778 121.454 120.570 0.175 0.000 2.498 261 I HA 0.531 4.703 4.170 0.003 0.000 0.290 261 I C 0.200 176.529 176.117 0.353 0.000 1.032 261 I CA -0.811 60.628 61.300 0.231 0.000 1.073 261 I CB 2.284 40.349 38.000 0.108 0.000 1.251 261 I HN 0.565 nan 8.210 nan 0.000 0.426 262 A N 5.677 128.750 122.820 0.422 0.000 2.318 262 A HA 0.510 4.832 4.320 0.003 0.000 0.317 262 A C -0.520 177.374 177.584 0.517 0.000 1.159 262 A CA -0.693 51.636 52.037 0.486 0.000 0.799 262 A CB 1.060 20.311 19.000 0.418 0.000 1.194 262 A HN 0.721 nan 8.150 nan 0.000 0.479 263 K N 3.463 124.156 120.400 0.488 0.000 2.284 263 K HA 0.464 4.786 4.320 0.003 0.000 0.287 263 K C -1.185 175.660 176.600 0.409 0.000 1.081 263 K CA -0.064 56.428 56.287 0.342 0.000 0.910 263 K CB 0.074 32.539 32.500 -0.058 0.000 1.088 263 K HN 0.665 nan 8.250 nan 0.000 0.478 264 I N 4.363 125.166 120.570 0.389 0.000 2.330 264 I HA 0.201 4.373 4.170 0.003 0.000 0.286 264 I C -0.348 175.987 176.117 0.364 0.000 1.025 264 I CA -0.369 61.164 61.300 0.389 0.000 1.197 264 I CB 1.281 39.514 38.000 0.387 0.000 1.358 264 I HN 0.620 nan 8.210 nan 0.000 0.467 265 E N 4.631 125.040 120.200 0.349 0.000 2.246 265 E HA 0.336 4.688 4.350 0.003 0.000 0.266 265 E C -0.340 176.428 176.600 0.281 0.000 0.880 265 E CA -0.495 56.090 56.400 0.308 0.000 0.762 265 E CB 1.444 31.339 29.700 0.325 0.000 1.180 265 E HN 0.557 nan 8.360 nan 0.000 0.416 266 S N 2.511 118.353 115.700 0.236 0.000 3.614 266 S HA -0.179 4.293 4.470 0.003 0.000 0.360 266 S C -0.139 174.562 174.600 0.167 0.000 1.023 266 S CA 0.735 59.053 58.200 0.197 0.000 1.114 266 S CB -1.468 61.846 63.200 0.190 0.000 0.907 266 S HN 0.630 nan 8.310 nan 0.000 0.470 267 N N 0.160 118.957 118.700 0.161 0.000 2.434 267 N HA 0.410 5.152 4.740 0.003 0.000 0.266 267 N C -0.442 175.097 175.510 0.048 0.000 1.223 267 N CA -0.203 52.872 53.050 0.041 0.000 0.972 267 N CB 0.586 38.998 38.487 -0.125 0.000 1.207 267 N HN 0.416 nan 8.380 nan 0.000 0.525 268 Y N 0.904 121.149 120.300 -0.090 0.000 2.376 268 Y HA 0.374 4.926 4.550 0.003 0.000 0.326 268 Y C -1.275 174.683 175.900 0.097 0.000 0.970 268 Y CA -0.789 57.369 58.100 0.097 0.000 1.248 268 Y CB 0.282 38.801 38.460 0.099 0.000 1.117 268 Y HN 0.322 nan 8.280 nan 0.000 0.476 269 F N 4.943 125.045 119.950 0.254 0.000 2.427 269 F HA 0.435 4.964 4.527 0.003 0.000 0.346 269 F C -0.195 175.711 175.800 0.177 0.000 1.120 269 F CA -0.537 57.581 58.000 0.197 0.000 1.033 269 F CB 1.389 40.385 39.000 -0.006 0.000 1.126 269 F HN 0.484 nan 8.300 nan 0.000 0.462 270 E N 0.528 120.974 120.200 0.409 0.000 2.413 270 E HA 0.397 4.749 4.350 0.003 0.000 0.277 270 E C -1.155 175.558 176.600 0.188 0.000 0.958 270 E CA -1.353 55.221 56.400 0.290 0.000 0.779 270 E CB 1.274 31.210 29.700 0.393 0.000 1.278 270 E HN 0.625 nan 8.360 nan 0.000 0.456 271 N N 0.215 118.988 118.700 0.121 0.000 2.686 271 N HA -0.228 4.514 4.740 0.003 0.000 0.261 271 N C -1.197 174.339 175.510 0.043 0.000 1.001 271 N CA 0.957 54.048 53.050 0.068 0.000 0.764 271 N CB -1.102 37.431 38.487 0.077 0.000 0.898 271 N HN 0.570 nan 8.380 nan 0.000 0.544 272 I N -0.475 120.095 120.570 0.000 0.000 2.534 272 I HA 0.261 4.433 4.170 0.003 0.000 0.288 272 I C -0.639 175.350 176.117 -0.213 0.000 1.077 272 I CA -0.926 60.344 61.300 -0.049 0.000 1.051 272 I CB 1.238 39.261 38.000 0.038 0.000 1.234 272 I HN 0.009 nan 8.210 nan 0.000 0.425 273 K N 5.921 126.194 120.400 -0.211 0.000 2.205 273 K HA 0.372 4.694 4.320 0.003 0.000 0.279 273 K C 0.057 176.408 176.600 -0.415 0.000 1.027 273 K CA -0.065 56.035 56.287 -0.311 0.000 0.932 273 K CB 0.571 32.969 32.500 -0.170 0.000 1.032 273 K HN 0.782 nan 8.250 nan 0.000 0.466 274 N N 3.514 121.812 118.700 -0.670 0.000 2.705 274 N HA -0.162 4.580 4.740 0.003 0.000 0.255 274 N C -2.153 172.997 175.510 -0.599 0.000 1.008 274 N CA 0.020 52.710 53.050 -0.599 0.000 0.742 274 N CB -0.420 37.977 38.487 -0.151 0.000 0.906 274 N HN 0.585 nan 8.380 nan 0.000 0.541 275 P HA -0.125 nan 4.420 nan 0.000 0.216 275 P C 0.093 177.041 177.300 -0.586 0.000 1.150 275 P CA 1.263 63.959 63.100 -0.672 0.000 0.837 275 P CB 0.451 31.618 31.700 -0.889 0.000 0.786 276 V N -0.838 118.712 119.914 -0.607 0.000 2.482 276 V HA 0.489 4.611 4.120 0.003 0.000 0.295 276 V C -0.184 175.603 176.094 -0.512 0.000 1.026 276 V CA -0.307 61.632 62.300 -0.602 0.000 0.856 276 V CB 1.780 33.046 31.823 -0.928 0.000 1.001 276 V HN 0.022 nan 8.190 nan 0.000 0.424 277 T N 2.559 116.941 114.554 -0.285 0.000 2.821 277 T HA 0.608 4.960 4.350 0.003 0.000 0.306 277 T C -1.415 173.483 174.700 0.331 0.000 1.313 277 T CA -0.340 61.772 62.100 0.021 0.000 1.012 277 T CB 2.090 71.016 68.868 0.097 0.000 1.298 277 T HN 0.662 nan 8.240 nan 0.000 0.502 278 S N 1.587 117.536 115.700 0.415 0.000 2.659 278 S HA 0.777 5.249 4.470 0.003 0.000 0.312 278 S C -0.957 173.747 174.600 0.174 0.000 1.114 278 S CA -0.760 57.586 58.200 0.243 0.000 1.063 278 S CB 0.158 63.411 63.200 0.088 0.000 0.996 278 S HN 0.874 nan 8.310 nan 0.000 0.478 279 R N 2.886 123.452 120.500 0.109 0.000 2.680 279 R HA 0.556 4.898 4.340 0.003 0.000 0.269 279 R C -1.096 175.225 176.300 0.034 0.000 1.026 279 R CA -0.725 55.428 56.100 0.088 0.000 0.889 279 R CB 0.622 30.962 30.300 0.066 0.000 1.241 279 R HN 0.446 nan 8.270 nan 0.000 0.463 280 D N -0.708 119.705 120.400 0.022 0.000 2.876 280 D HA -0.134 4.508 4.640 0.003 0.000 0.196 280 D C -0.596 175.700 176.300 -0.007 0.000 1.014 280 D CA 1.649 55.649 54.000 -0.000 0.000 1.012 280 D CB -0.838 39.956 40.800 -0.010 0.000 1.080 280 D HN 0.526 nan 8.370 nan 0.000 0.438 281 S N -0.793 114.903 115.700 -0.007 0.000 2.722 281 S HA 0.419 4.891 4.470 0.003 0.000 0.292 281 S C 1.473 176.061 174.600 -0.020 0.000 1.135 281 S CA 0.028 58.216 58.200 -0.021 0.000 1.003 281 S CB 1.982 65.163 63.200 -0.030 0.000 1.067 281 S HN 0.232 nan 8.310 nan 0.000 0.546 282 S N 0.425 116.109 115.700 -0.026 0.000 2.428 282 S HA 0.027 4.499 4.470 0.003 0.000 0.230 282 S C 0.196 174.778 174.600 -0.029 0.000 1.014 282 S CA 0.552 58.739 58.200 -0.023 0.000 0.957 282 S CB -0.292 62.895 63.200 -0.023 0.000 0.784 282 S HN 0.716 nan 8.310 nan 0.000 0.499 283 E N 1.057 121.232 120.200 -0.041 0.000 2.238 283 E HA 0.579 4.931 4.350 0.003 0.000 0.267 283 E C -0.435 176.099 176.600 -0.110 0.000 0.887 283 E CA -0.944 55.420 56.400 -0.061 0.000 0.769 283 E CB 2.062 31.735 29.700 -0.044 0.000 1.187 283 E HN 0.493 nan 8.360 nan 0.000 0.416 284 I N -1.201 119.259 120.570 -0.183 0.000 2.945 284 I HA 0.592 4.764 4.170 0.003 0.000 0.292 284 I C 0.473 176.259 176.117 -0.553 0.000 1.093 284 I CA -0.219 60.888 61.300 -0.321 0.000 1.336 284 I CB 0.756 38.530 38.000 -0.377 0.000 1.435 284 I HN 0.476 nan 8.210 nan 0.000 0.593 285 G N 2.541 110.992 108.800 -0.581 0.000 2.667 285 G HA2 0.678 4.640 3.960 0.003 0.000 0.310 285 G HA3 0.678 4.640 3.960 0.003 0.000 0.310 285 G C -1.714 172.576 174.900 -1.017 0.000 1.259 285 G CA -0.683 44.032 45.100 -0.642 0.000 1.019 285 G HN 0.636 nan 8.290 nan 0.000 0.496 286 Y N -1.723 118.421 120.300 -0.260 0.000 2.605 286 Y HA 0.648 5.200 4.550 0.003 0.000 0.343 286 Y C -0.958 174.837 175.900 -0.175 0.000 1.036 286 Y CA -0.860 56.941 58.100 -0.499 0.000 1.065 286 Y CB 2.193 40.459 38.460 -0.323 0.000 1.288 286 Y HN 0.792 nan 8.280 nan 0.000 0.481 287 W N 0.086 121.531 121.300 0.242 0.000 2.998 287 W HA 0.613 5.275 4.660 0.003 0.000 0.335 287 W C -1.704 174.937 176.519 0.203 0.000 1.110 287 W CA -1.106 56.363 57.345 0.207 0.000 1.230 287 W CB 1.036 30.582 29.460 0.144 0.000 1.405 287 W HN 0.323 nan 8.180 nan 0.000 0.493 288 D N 3.028 123.700 120.400 0.453 0.000 2.392 288 D HA 0.411 5.053 4.640 0.003 0.000 0.228 288 D C -1.168 175.346 176.300 0.355 0.000 1.074 288 D CA -0.307 53.910 54.000 0.362 0.000 0.838 288 D CB 0.918 41.901 40.800 0.305 0.000 1.067 288 D HN 0.552 nan 8.370 nan 0.000 0.511 289 L N 4.242 125.670 121.223 0.342 0.000 2.307 289 L HA 0.530 4.872 4.340 0.003 0.000 0.282 289 L C -0.249 176.773 176.870 0.253 0.000 1.051 289 L CA -0.699 54.332 54.840 0.318 0.000 0.804 289 L CB 1.540 43.802 42.059 0.337 0.000 1.197 289 L HN 0.293 nan 8.230 nan 0.000 0.431 290 I N 3.459 124.174 120.570 0.241 0.000 2.586 290 I HA 0.218 4.390 4.170 0.003 0.000 0.288 290 I C -0.448 175.773 176.117 0.174 0.000 1.147 290 I CA -0.567 60.845 61.300 0.186 0.000 1.047 290 I CB 1.649 39.751 38.000 0.170 0.000 1.244 290 I HN 0.640 nan 8.210 nan 0.000 0.429 291 N N 3.205 121.982 118.700 0.128 0.000 2.721 291 N HA -0.233 4.509 4.740 0.003 0.000 0.249 291 N C -0.163 175.415 175.510 0.112 0.000 1.072 291 N CA 0.717 53.829 53.050 0.103 0.000 0.710 291 N CB -1.257 37.295 38.487 0.108 0.000 0.993 291 N HN 0.710 nan 8.380 nan 0.000 0.547 292 N N 0.105 118.863 118.700 0.096 0.000 2.520 292 N HA 0.124 4.866 4.740 0.003 0.000 0.273 292 N C -0.160 175.328 175.510 -0.037 0.000 1.155 292 N CA -0.316 52.794 53.050 0.099 0.000 0.967 292 N CB 0.443 39.036 38.487 0.176 0.000 1.092 292 N HN 0.232 nan 8.380 nan 0.000 0.457 293 Y N 2.600 122.840 120.300 -0.100 0.000 2.486 293 Y HA 0.269 4.821 4.550 0.003 0.000 0.348 293 Y C -0.625 175.083 175.900 -0.319 0.000 1.000 293 Y CA -0.580 57.375 58.100 -0.243 0.000 1.253 293 Y CB 0.422 38.701 38.460 -0.303 0.000 1.140 293 Y HN 0.215 nan 8.280 nan 0.000 0.526 294 V N 8.005 127.502 119.914 -0.695 0.000 2.304 294 V HA 0.407 4.529 4.120 0.003 0.000 0.269 294 V C 0.783 176.557 176.094 -0.534 0.000 1.036 294 V CA -0.120 61.831 62.300 -0.583 0.000 0.840 294 V CB 0.346 31.670 31.823 -0.832 0.000 1.036 294 V HN 1.002 nan 8.190 nan 0.000 0.466 295 G N 3.792 112.448 108.800 -0.240 0.000 2.531 295 G HA2 0.456 4.418 3.960 0.003 0.000 0.253 295 G HA3 0.456 4.418 3.960 0.003 0.000 0.253 295 G C 0.319 175.213 174.900 -0.010 0.000 1.439 295 G CA 0.058 45.116 45.100 -0.070 0.000 1.056 295 G HN 0.782 nan 8.290 nan 0.000 0.555 296 S N -2.276 113.466 115.700 0.070 0.000 2.652 296 S HA 0.502 4.974 4.470 0.003 0.000 0.270 296 S C 1.032 175.674 174.600 0.069 0.000 1.243 296 S CA 0.505 58.740 58.200 0.060 0.000 0.999 296 S CB 1.153 64.395 63.200 0.071 0.000 0.973 296 S HN 2.373 nan 8.310 nan 0.000 0.544 297 G N 0.228 109.056 108.800 0.047 0.000 2.137 297 G HA2 -0.177 3.785 3.960 0.003 0.000 0.237 297 G HA3 -0.177 3.785 3.960 0.003 0.000 0.237 297 G C -0.082 174.817 174.900 -0.003 0.000 1.002 297 G CA -0.016 45.104 45.100 0.033 0.000 0.702 297 G HN 0.688 nan 8.290 nan 0.000 0.515 298 I N 2.273 122.835 120.570 -0.013 0.000 2.416 298 I HA 0.450 4.622 4.170 0.003 0.000 0.288 298 I C 1.050 177.078 176.117 -0.148 0.000 1.051 298 I CA 0.421 61.657 61.300 -0.106 0.000 1.375 298 I CB 0.155 38.137 38.000 -0.031 0.000 1.407 298 I HN 0.369 nan 8.210 nan 0.000 0.516 299 T N 2.082 116.445 114.554 -0.318 0.000 2.901 299 T HA 0.725 5.077 4.350 0.003 0.000 0.293 299 T C -1.188 173.212 174.700 -0.501 0.000 1.084 299 T CA -0.808 61.153 62.100 -0.232 0.000 1.008 299 T CB 1.859 70.669 68.868 -0.096 0.000 1.170 299 T HN 0.445 nan 8.240 nan 0.000 0.509 300 W N -0.625 120.653 121.300 -0.037 0.000 2.950 300 W HA 0.739 5.401 4.660 0.003 0.000 0.340 300 W C 0.174 176.667 176.519 -0.044 0.000 1.139 300 W CA -0.687 56.625 57.345 -0.055 0.000 1.188 300 W CB 2.568 31.992 29.460 -0.059 0.000 1.426 300 W HN 1.182 nan 8.180 nan 0.000 0.531 301 G N -0.083 108.837 108.800 0.200 0.000 2.694 301 G HA2 0.631 4.593 3.960 0.003 0.000 0.290 301 G HA3 0.631 4.593 3.960 0.003 0.000 0.290 301 G C -1.623 173.271 174.900 -0.011 0.000 1.386 301 G CA -0.805 44.336 45.100 0.069 0.000 0.872 301 G HN 0.169 nan 8.290 nan 0.000 0.475 302 T N 2.806 117.299 114.554 -0.102 0.000 2.767 302 T HA 0.594 4.946 4.350 0.003 0.000 0.284 302 T C -2.100 172.395 174.700 -0.341 0.000 0.973 302 T CA -0.654 61.257 62.100 -0.315 0.000 0.996 302 T CB 1.645 70.417 68.868 -0.159 0.000 0.927 302 T HN 0.464 nan 8.240 nan 0.000 0.456 303 P HA 0.299 nan 4.420 nan 0.000 0.275 303 P C -0.583 176.585 177.300 -0.219 0.000 1.228 303 P CA -0.541 62.373 63.100 -0.311 0.000 0.786 303 P CB 0.744 32.252 31.700 -0.319 0.000 0.927 304 D N 0.286 120.611 120.400 -0.126 0.000 2.357 304 D HA 0.430 5.072 4.640 0.003 0.000 0.242 304 D C 1.089 177.353 176.300 -0.061 0.000 1.153 304 D CA 1.098 55.051 54.000 -0.079 0.000 0.918 304 D CB 0.724 41.491 40.800 -0.056 0.000 1.181 304 D HN 0.720 nan 8.370 nan 0.000 0.435 305 G N -0.147 108.631 108.800 -0.036 0.000 2.422 305 G HA2 -0.070 3.892 3.960 0.003 0.000 0.607 305 G HA3 -0.070 3.892 3.960 0.003 0.000 0.607 305 G C 0.179 175.079 174.900 -0.001 0.000 1.270 305 G CA 0.116 45.205 45.100 -0.018 0.000 0.992 305 G HN 0.609 nan 8.290 nan 0.000 0.499 306 S N -1.017 114.688 115.700 0.008 0.000 2.578 306 S HA 0.382 4.854 4.470 0.003 0.000 0.231 306 S C 0.592 175.210 174.600 0.030 0.000 0.994 306 S CA 0.419 58.631 58.200 0.019 0.000 0.956 306 S CB 0.173 63.379 63.200 0.010 0.000 0.870 306 S HN 0.674 nan 8.310 nan 0.000 0.494 307 K N 2.445 122.866 120.400 0.034 0.000 2.185 307 K HA 0.450 4.772 4.320 0.003 0.000 0.271 307 K C -2.607 174.048 176.600 0.093 0.000 1.013 307 K CA -1.753 54.559 56.287 0.043 0.000 0.943 307 K CB 0.139 32.656 32.500 0.029 0.000 0.998 307 K HN 0.181 nan 8.250 nan 0.000 0.468 308 P HA 0.072 nan 4.420 nan 0.000 0.274 308 P C -1.354 176.044 177.300 0.163 0.000 1.237 308 P CA -0.150 62.998 63.100 0.080 0.000 0.793 308 P CB 0.309 32.005 31.700 -0.008 0.000 0.977 309 Y N -1.504 118.782 120.300 -0.024 0.000 2.728 309 Y HA 0.856 5.408 4.550 0.003 0.000 0.330 309 Y C -1.700 174.200 175.900 0.001 0.000 1.234 309 Y CA -1.881 56.213 58.100 -0.009 0.000 1.070 309 Y CB 0.617 39.080 38.460 0.006 0.000 1.300 309 Y HN 0.545 nan 8.280 nan 0.000 0.467 310 A N 1.884 124.757 122.820 0.088 0.000 2.520 310 A HA 0.720 5.042 4.320 0.003 0.000 0.298 310 A C -2.015 175.711 177.584 0.236 0.000 1.051 310 A CA -0.856 51.211 52.037 0.050 0.000 0.690 310 A CB 1.362 20.442 19.000 0.134 0.000 1.281 310 A HN 0.702 nan 8.150 nan 0.000 0.402 311 N N 0.833 119.540 118.700 0.012 0.000 2.346 311 N HA 0.536 5.278 4.740 0.003 0.000 0.289 311 N C -0.214 174.919 175.510 -0.628 0.000 1.027 311 N CA -0.036 52.878 53.050 -0.226 0.000 0.864 311 N CB 1.987 40.300 38.487 -0.291 0.000 1.370 311 N HN 0.813 nan 8.380 nan 0.000 0.481 312 A N 1.317 123.622 122.820 -0.858 0.000 3.029 312 A HA 0.080 4.402 4.320 0.003 0.000 0.251 312 A C 1.492 178.319 177.584 -1.260 0.000 1.749 312 A CA -0.060 51.400 52.037 -0.962 0.000 1.386 312 A CB -1.131 17.096 19.000 -1.289 0.000 1.043 312 A HN 0.703 nan 8.150 nan 0.000 0.638 313 T N -1.933 111.860 114.554 -1.268 0.000 2.833 313 T HA -0.131 4.221 4.350 0.003 0.000 0.269 313 T C 1.042 175.448 174.700 -0.491 0.000 1.054 313 T CA 1.832 63.210 62.100 -1.204 0.000 1.135 313 T CB -0.309 67.931 68.868 -1.046 0.000 0.869 313 T HN 0.441 nan 8.240 nan 0.000 0.466 314 N N -0.469 118.023 118.700 -0.346 0.000 2.236 314 N HA 0.233 4.974 4.740 0.003 0.000 0.196 314 N C -0.756 174.828 175.510 0.123 0.000 1.114 314 N CA -0.359 52.664 53.050 -0.045 0.000 0.859 314 N CB -0.279 38.181 38.487 -0.046 0.000 0.982 314 N HN 0.554 nan 8.380 nan 0.000 0.493 315 W N 0.135 121.376 121.300 -0.098 0.000 4.706 315 W HA -0.206 4.456 4.660 0.003 0.000 0.366 315 W C -0.818 175.704 176.519 0.004 0.000 1.382 315 W CA -0.186 57.117 57.345 -0.069 0.000 0.832 315 W CB -2.344 27.084 29.460 -0.053 0.000 2.504 315 W HN -0.053 nan 8.180 nan 0.000 1.403 316 I N 0.839 121.487 120.570 0.129 0.000 2.392 316 I HA 0.229 4.401 4.170 0.003 0.000 0.295 316 I C 1.122 177.415 176.117 0.294 0.000 0.985 316 I CA -0.650 60.756 61.300 0.176 0.000 1.221 316 I CB 1.091 39.158 38.000 0.112 0.000 1.366 316 I HN -0.190 nan 8.210 nan 0.000 0.467 317 S N 2.765 118.638 115.700 0.290 0.000 2.560 317 S HA 0.041 4.513 4.470 0.003 0.000 0.284 317 S C 1.131 175.863 174.600 0.220 0.000 1.327 317 S CA -0.208 58.203 58.200 0.352 0.000 1.055 317 S CB 0.786 64.130 63.200 0.241 0.000 0.868 317 S HN 0.841 nan 8.310 nan 0.000 0.506 318 T N -0.679 113.921 114.554 0.077 0.000 2.990 318 T HA 0.338 4.690 4.350 0.003 0.000 0.250 318 T C 0.199 174.836 174.700 -0.105 0.000 1.041 318 T CA -0.129 61.914 62.100 -0.095 0.000 1.010 318 T CB 0.065 68.719 68.868 -0.356 0.000 1.003 318 T HN 0.488 nan 8.240 nan 0.000 0.499 319 K N 0.819 121.181 120.400 -0.064 0.000 2.561 319 K HA 0.532 4.854 4.320 0.003 0.000 0.254 319 K C -1.580 175.034 176.600 0.023 0.000 0.942 319 K CA -0.654 55.571 56.287 -0.103 0.000 0.818 319 K CB 2.911 35.238 32.500 -0.288 0.000 1.306 319 K HN -0.038 nan 8.250 nan 0.000 0.435 320 V N 4.396 124.318 119.914 0.013 0.000 2.637 320 V HA 0.084 4.206 4.120 0.003 0.000 0.296 320 V C 0.183 176.338 176.094 0.102 0.000 1.046 320 V CA -0.074 62.275 62.300 0.081 0.000 1.066 320 V CB 0.243 32.094 31.823 0.048 0.000 0.968 320 V HN 0.644 nan 8.190 nan 0.000 0.483 321 F N 9.001 128.979 119.950 0.046 0.000 2.557 321 F HA 0.200 4.729 4.527 0.003 0.000 0.384 321 F C -0.676 175.138 175.800 0.023 0.000 1.057 321 F CA -1.585 56.445 58.000 0.049 0.000 1.169 321 F CB 0.871 39.903 39.000 0.053 0.000 1.070 321 F HN 0.451 nan 8.300 nan 0.000 0.554 322 P HA -0.064 nan 4.420 nan 0.000 0.236 322 P C -0.808 176.427 177.300 -0.110 0.000 1.177 322 P CA 0.761 63.747 63.100 -0.190 0.000 0.773 322 P CB 0.107 31.664 31.700 -0.239 0.000 0.878 323 E N -1.603 118.542 120.200 -0.091 0.000 2.446 323 E HA 0.415 4.767 4.350 0.003 0.000 0.276 323 E C -1.041 175.688 176.600 0.214 0.000 0.969 323 E CA -1.065 55.365 56.400 0.051 0.000 0.800 323 E CB 0.787 30.499 29.700 0.020 0.000 1.341 323 E HN -0.291 nan 8.360 nan 0.000 0.460 324 S N 0.576 116.365 115.700 0.148 0.000 2.533 324 S HA 0.072 4.544 4.470 0.003 0.000 0.282 324 S C 1.073 175.764 174.600 0.153 0.000 1.304 324 S CA -0.404 57.865 58.200 0.116 0.000 1.063 324 S CB -0.011 63.228 63.200 0.064 0.000 0.881 324 S HN 0.561 nan 8.310 nan 0.000 0.493 325 L N 4.817 126.027 121.223 -0.022 0.000 2.191 325 L HA 0.057 4.399 4.340 0.003 0.000 0.212 325 L C 2.178 178.918 176.870 -0.218 0.000 1.103 325 L CA 0.966 55.634 54.840 -0.288 0.000 0.769 325 L CB -0.768 40.691 42.059 -1.001 0.000 0.908 325 L HN 1.054 nan 8.230 nan 0.000 0.438 326 G N -1.071 107.662 108.800 -0.111 0.000 2.143 326 G HA2 -0.318 3.644 3.960 0.003 0.000 0.249 326 G HA3 -0.318 3.644 3.960 0.003 0.000 0.249 326 G C 0.017 174.991 174.900 0.124 0.000 0.981 326 G CA 0.397 45.536 45.100 0.066 0.000 0.665 326 G HN 0.513 nan 8.290 nan 0.000 0.528 327 Y N -2.362 117.948 120.300 0.018 0.000 2.625 327 Y HA 0.835 5.387 4.550 0.003 0.000 0.338 327 Y C -0.551 175.393 175.900 0.072 0.000 1.123 327 Y CA -2.350 55.769 58.100 0.032 0.000 1.046 327 Y CB 0.957 39.422 38.460 0.008 0.000 1.299 327 Y HN 0.038 nan 8.280 nan 0.000 0.464 328 I N 2.693 123.444 120.570 0.302 0.000 2.460 328 I HA 0.393 4.565 4.170 0.003 0.000 0.298 328 I C -0.851 175.462 176.117 0.326 0.000 0.989 328 I CA -1.357 60.044 61.300 0.168 0.000 1.173 328 I CB 1.178 39.206 38.000 0.048 0.000 1.338 328 I HN 0.834 nan 8.210 nan 0.000 0.456 329 Y N 1.473 121.812 120.300 0.065 0.000 2.534 329 Y HA 0.645 5.198 4.550 0.004 0.000 0.345 329 Y C -0.287 175.610 175.900 -0.005 0.000 1.031 329 Y CA -1.485 56.640 58.100 0.041 0.000 1.022 329 Y CB 0.925 39.387 38.460 0.003 0.000 1.292 329 Y HN 0.524 nan 8.280 nan 0.000 0.459 330 T N 0.602 115.258 114.554 0.170 0.000 2.753 330 T HA 0.569 4.921 4.350 0.003 0.000 0.297 330 T C -0.672 174.175 174.700 0.244 0.000 0.981 330 T CA -0.654 61.521 62.100 0.125 0.000 0.956 330 T CB 0.358 69.300 68.868 0.123 0.000 0.936 330 T HN 0.632 nan 8.240 nan 0.000 0.463 331 V N 4.992 125.004 119.914 0.163 0.000 2.432 331 V HA 0.224 4.346 4.120 0.003 0.000 0.271 331 V C 0.988 177.207 176.094 0.209 0.000 1.046 331 V CA -0.449 61.990 62.300 0.232 0.000 0.945 331 V CB 0.795 32.709 31.823 0.153 0.000 0.992 331 V HN 1.045 nan 8.190 nan 0.000 0.471 332 T N 9.021 123.736 114.554 0.267 0.000 2.888 332 T HA 0.150 4.502 4.350 0.003 0.000 0.301 332 T C -2.296 172.484 174.700 0.133 0.000 1.001 332 T CA -0.619 61.600 62.100 0.199 0.000 1.147 332 T CB 0.610 69.620 68.868 0.235 0.000 0.931 332 T HN 0.462 nan 8.240 nan 0.000 0.541 333 P HA 0.025 nan 4.420 nan 0.000 0.260 333 P C 0.553 177.905 177.300 0.086 0.000 1.172 333 P CA 0.053 63.203 63.100 0.084 0.000 0.760 333 P CB 0.266 32.003 31.700 0.061 0.000 0.773 334 A N 5.327 128.216 122.820 0.114 0.000 1.927 334 A HA -0.262 4.060 4.320 0.003 0.000 0.220 334 A C 2.138 179.799 177.584 0.129 0.000 1.185 334 A CA 2.310 54.434 52.037 0.145 0.000 0.639 334 A CB -1.502 17.609 19.000 0.185 0.000 0.820 334 A HN 0.543 nan 8.150 nan 0.000 0.451 335 A N -1.211 121.656 122.820 0.079 0.000 2.070 335 A HA -0.148 4.174 4.320 0.003 0.000 0.220 335 A C 1.944 179.472 177.584 -0.094 0.000 1.159 335 A CA 1.507 53.477 52.037 -0.112 0.000 0.656 335 A CB -0.374 18.636 19.000 0.016 0.000 0.800 335 A HN 0.695 nan 8.150 nan 0.000 0.453 336 Q N -0.766 119.006 119.800 -0.046 0.000 2.319 336 Q HA 0.146 4.488 4.340 0.003 0.000 0.202 336 Q C 1.501 177.412 176.000 -0.148 0.000 0.896 336 Q CA 0.083 55.828 55.803 -0.096 0.000 0.942 336 Q CB 0.298 29.012 28.738 -0.039 0.000 1.083 336 Q HN 0.463 nan 8.270 nan 0.000 0.510 337 V N 1.309 121.151 119.914 -0.120 0.000 2.343 337 V HA -0.302 3.820 4.120 0.003 0.000 0.247 337 V C 2.307 178.147 176.094 -0.424 0.000 1.051 337 V CA 1.996 64.201 62.300 -0.160 0.000 1.036 337 V CB -0.400 31.409 31.823 -0.023 0.000 0.654 337 V HN 0.346 nan 8.190 nan 0.000 0.451 338 K N 0.401 120.274 120.400 -0.879 0.000 2.015 338 K HA -0.271 4.051 4.320 0.003 0.000 0.216 338 K C 2.187 178.260 176.600 -0.879 0.000 1.052 338 K CA 2.088 57.521 56.287 -1.424 0.000 0.937 338 K CB -0.465 30.857 32.500 -1.964 0.000 0.719 338 K HN 0.408 nan 8.250 nan 0.000 0.446 339 A N 1.249 123.715 122.820 -0.589 0.000 1.877 339 A HA -0.217 4.105 4.320 0.003 0.000 0.216 339 A C 2.052 179.481 177.584 -0.259 0.000 1.186 339 A CA 2.153 53.971 52.037 -0.366 0.000 0.620 339 A CB -0.634 18.214 19.000 -0.254 0.000 0.822 339 A HN 0.409 nan 8.150 nan 0.000 0.443 340 K N 0.004 120.287 120.400 -0.196 0.000 2.026 340 K HA -0.083 4.239 4.320 0.003 0.000 0.208 340 K C 1.670 178.234 176.600 -0.059 0.000 1.048 340 K CA 2.150 58.394 56.287 -0.072 0.000 0.929 340 K CB -0.927 31.585 32.500 0.020 0.000 0.713 340 K HN 0.175 nan 8.250 nan 0.000 0.439 341 V N 1.100 120.932 119.914 -0.136 0.000 2.307 341 V HA -0.201 3.921 4.120 0.003 0.000 0.245 341 V C 2.375 178.348 176.094 -0.201 0.000 1.045 341 V CA 1.957 64.171 62.300 -0.144 0.000 1.024 341 V CB -0.393 31.310 31.823 -0.200 0.000 0.651 341 V HN 0.313 nan 8.190 nan 0.000 0.449 342 I N 0.492 120.888 120.570 -0.289 0.000 2.194 342 I HA -0.307 3.865 4.170 0.003 0.000 0.246 342 I C 2.578 178.576 176.117 -0.198 0.000 1.093 342 I CA 1.676 62.804 61.300 -0.285 0.000 1.355 342 I CB -0.476 37.335 38.000 -0.314 0.000 1.046 342 I HN 0.321 nan 8.210 nan 0.000 0.413 343 A N 0.044 122.777 122.820 -0.145 0.000 1.968 343 A HA -0.167 4.155 4.320 0.003 0.000 0.217 343 A C 2.293 179.856 177.584 -0.034 0.000 1.169 343 A CA 2.182 54.168 52.037 -0.084 0.000 0.638 343 A CB -0.675 18.284 19.000 -0.068 0.000 0.812 343 A HN 0.523 nan 8.150 nan 0.000 0.446 344 T N -4.277 110.280 114.554 0.005 0.000 2.955 344 T HA 0.580 4.932 4.350 0.003 0.000 0.251 344 T C 0.728 175.512 174.700 0.140 0.000 1.002 344 T CA 0.520 62.681 62.100 0.101 0.000 0.970 344 T CB -0.214 68.764 68.868 0.184 0.000 1.091 344 T HN 0.568 nan 8.240 nan 0.000 0.495 345 A N 0.779 123.612 122.820 0.022 0.000 2.354 345 A HA 0.749 5.071 4.320 0.003 0.000 0.269 345 A C 0.954 178.543 177.584 0.009 0.000 1.109 345 A CA 0.215 52.221 52.037 -0.051 0.000 0.800 345 A CB -0.509 18.380 19.000 -0.185 0.000 1.045 345 A HN 1.610 nan 8.150 nan 0.000 0.489 346 G N -0.451 108.391 108.800 0.070 0.000 2.555 346 G HA2 0.498 4.460 3.960 0.003 0.000 0.686 346 G HA3 0.498 4.460 3.960 0.003 0.000 0.686 346 G C -0.052 174.970 174.900 0.203 0.000 1.275 346 G CA -0.240 44.974 45.100 0.189 0.000 0.871 346 G HN 2.179 nan 8.290 nan 0.000 0.603 347 A N -0.613 122.308 122.820 0.167 0.000 2.366 347 A HA 0.785 5.107 4.320 0.003 0.000 0.249 347 A C 1.993 179.640 177.584 0.106 0.000 1.084 347 A CA 1.829 53.941 52.037 0.125 0.000 0.794 347 A CB 0.109 19.176 19.000 0.113 0.000 1.034 347 A HN 2.982 nan 8.150 nan 0.000 0.491 348 G N 0.030 108.865 108.800 0.059 0.000 2.153 348 G HA2 -0.205 3.757 3.960 0.003 0.000 0.252 348 G HA3 -0.205 3.757 3.960 0.003 0.000 0.252 348 G C 0.474 175.384 174.900 0.017 0.000 0.994 348 G CA 0.651 45.774 45.100 0.038 0.000 0.698 348 G HN 0.636 nan 8.290 nan 0.000 0.521 349 K N 0.372 120.776 120.400 0.006 0.000 2.399 349 K HA 0.175 4.497 4.320 0.003 0.000 0.204 349 K C 1.167 177.709 176.600 -0.097 0.000 1.023 349 K CA -0.205 56.074 56.287 -0.014 0.000 1.127 349 K CB 0.037 32.575 32.500 0.063 0.000 0.856 349 K HN 0.373 nan 8.250 nan 0.000 0.514 350 N N 1.317 119.943 118.700 -0.123 0.000 2.725 350 N HA -0.203 4.539 4.740 0.003 0.000 0.249 350 N C -0.120 175.222 175.510 -0.280 0.000 1.103 350 N CA 0.967 53.923 53.050 -0.158 0.000 0.707 350 N CB -1.454 36.971 38.487 -0.102 0.000 1.043 350 N HN 0.388 nan 8.380 nan 0.000 0.553 351 L N -4.074 116.831 121.223 -0.530 0.000 4.001 351 L HA -0.287 4.055 4.340 0.003 0.000 0.413 351 L C 0.714 177.152 176.870 -0.720 0.000 1.185 351 L CA 0.880 55.092 54.840 -1.046 0.000 0.963 351 L CB -2.406 39.301 42.059 -0.585 0.000 1.976 351 L HN 0.418 nan 8.230 nan 0.000 0.939 352 A N 0.433 123.025 122.820 -0.378 0.000 2.462 352 A HA 0.486 4.808 4.320 0.003 0.000 0.243 352 A C 0.743 178.211 177.584 -0.193 0.000 1.076 352 A CA 0.341 52.274 52.037 -0.174 0.000 0.773 352 A CB 0.370 19.324 19.000 -0.078 0.000 1.010 352 A HN 0.469 nan 8.150 nan 0.000 0.493 353 E N 0.000 120.077 120.200 -0.204 0.000 2.725 353 E HA 0.000 4.352 4.350 0.003 0.000 0.291 353 E CA 0.000 56.237 56.400 -0.272 0.000 0.976 353 E CB 0.000 29.578 29.700 -0.204 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440