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 3fon_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFVT AVSRPGHGKP RYMEVGYVDD TEFVRFDSDA ENPRYEPRTP DATA SEQUENCE WMEQVEPEYW EGQTQIAKGN EQSSRVDLRT ALRYYNQSAG GSHTIQRMRG DATA SEQUENCE cEVGSDGRLL RGYQQVAYDG RDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GAAERDRAYL EGAcVEWLRR YLELGNATLL RTDSPKAHVT HHSRPKDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcH VYHEGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.743 174.900 -0.261 0.000 0.946 1 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 2 S N 0.429 115.954 115.700 -0.291 0.000 2.654 2 S HA 0.818 5.288 4.470 0.000 0.000 0.283 2 S C -0.489 173.822 174.600 -0.483 0.000 1.180 2 S CA -0.668 57.379 58.200 -0.255 0.000 1.021 2 S CB 0.962 64.099 63.200 -0.106 0.000 1.018 2 S HN 0.575 nan 8.310 nan 0.000 0.532 3 H N 0.158 119.250 119.070 0.037 0.000 2.946 3 H HA 0.660 5.216 4.556 0.000 0.000 0.365 3 H C -0.766 174.613 175.328 0.085 0.000 1.197 3 H CA -0.696 55.385 56.048 0.055 0.000 1.131 3 H CB 1.901 31.688 29.762 0.041 0.000 1.849 3 H HN 0.697 nan 8.280 nan 0.000 0.555 4 S N 1.001 116.856 115.700 0.258 0.000 2.541 4 S HA 0.485 4.955 4.470 0.000 0.000 0.271 4 S C -1.468 173.282 174.600 0.250 0.000 1.133 4 S CA -0.899 57.442 58.200 0.235 0.000 0.876 4 S CB 2.248 65.592 63.200 0.240 0.000 1.105 4 S HN 0.386 nan 8.310 nan 0.000 0.470 5 L N 2.309 123.685 121.223 0.254 0.000 2.333 5 L HA 0.786 5.126 4.340 0.000 0.000 0.280 5 L C -0.746 176.306 176.870 0.304 0.000 1.004 5 L CA -0.352 54.660 54.840 0.286 0.000 0.820 5 L CB 1.171 43.432 42.059 0.337 0.000 1.247 5 L HN 0.934 nan 8.230 nan 0.000 0.416 6 R N 3.994 124.687 120.500 0.321 0.000 2.621 6 R HA 0.531 4.872 4.340 0.000 0.000 0.284 6 R C -1.752 174.734 176.300 0.310 0.000 0.998 6 R CA -0.782 55.554 56.100 0.394 0.000 0.895 6 R CB 1.268 31.935 30.300 0.611 0.000 1.195 6 R HN 0.466 nan 8.270 nan 0.000 0.450 7 Y N 1.659 122.253 120.300 0.490 0.000 2.352 7 Y HA 0.474 5.024 4.550 0.000 0.000 0.339 7 Y C -0.633 175.549 175.900 0.470 0.000 0.992 7 Y CA -0.766 57.625 58.100 0.486 0.000 1.100 7 Y CB 1.454 40.090 38.460 0.294 0.000 1.192 7 Y HN 0.419 nan 8.280 nan 0.000 0.458 8 F N 2.367 122.562 119.950 0.407 0.000 2.482 8 F HA 0.684 5.211 4.527 0.000 0.000 0.331 8 F C -0.516 175.413 175.800 0.215 0.000 1.115 8 F CA -1.297 56.892 58.000 0.314 0.000 0.955 8 F CB 1.566 40.772 39.000 0.342 0.000 1.136 8 F HN 0.092 nan 8.300 nan 0.000 0.452 9 V N 2.053 122.137 119.914 0.284 0.000 2.841 9 V HA 0.700 4.820 4.120 0.000 0.000 0.310 9 V C -0.796 175.350 176.094 0.087 0.000 1.090 9 V CA -0.544 61.822 62.300 0.110 0.000 0.930 9 V CB 2.721 34.632 31.823 0.147 0.000 1.014 9 V HN 0.792 nan 8.190 nan 0.000 0.425 10 T N 3.476 118.006 114.554 -0.040 0.000 2.991 10 T HA 0.727 5.077 4.350 0.000 0.000 0.303 10 T C -0.590 174.150 174.700 0.068 0.000 1.015 10 T CA -0.318 61.810 62.100 0.047 0.000 1.007 10 T CB 1.660 70.555 68.868 0.046 0.000 1.034 10 T HN 0.951 nan 8.240 nan 0.000 0.446 11 A N 2.778 125.724 122.820 0.210 0.000 2.318 11 A HA 0.835 5.155 4.320 0.000 0.000 0.324 11 A C -0.675 177.006 177.584 0.161 0.000 1.170 11 A CA -0.649 51.556 52.037 0.279 0.000 0.810 11 A CB 0.854 20.051 19.000 0.328 0.000 1.198 11 A HN 0.689 nan 8.150 nan 0.000 0.484 12 V N 2.602 122.594 119.914 0.129 0.000 2.483 12 V HA 0.487 4.607 4.120 0.000 0.000 0.297 12 V C 0.417 176.559 176.094 0.081 0.000 1.027 12 V CA -0.524 61.826 62.300 0.083 0.000 0.855 12 V CB 1.535 33.389 31.823 0.050 0.000 0.995 12 V HN 1.064 nan 8.190 nan 0.000 0.424 13 S N 4.620 120.368 115.700 0.080 0.000 2.601 13 S HA 0.687 5.157 4.470 0.000 0.000 0.271 13 S C 0.011 174.634 174.600 0.037 0.000 1.305 13 S CA -0.821 57.423 58.200 0.074 0.000 1.022 13 S CB 0.835 64.099 63.200 0.106 0.000 0.940 13 S HN 0.914 nan 8.310 nan 0.000 0.525 14 R N -0.205 120.317 120.500 0.036 0.000 2.818 14 R HA 0.381 4.721 4.340 0.000 0.000 0.258 14 R C -3.449 172.851 176.300 -0.000 0.000 1.797 14 R CA -1.665 54.436 56.100 0.001 0.000 1.532 14 R CB 0.089 30.418 30.300 0.048 0.000 1.413 14 R HN 0.335 nan 8.270 nan 0.000 0.622 15 P HA 0.034 nan 4.420 nan 0.000 0.265 15 P C 0.948 178.241 177.300 -0.012 0.000 1.193 15 P CA 1.342 64.442 63.100 -0.001 0.000 0.765 15 P CB 0.919 32.619 31.700 0.000 0.000 0.823 16 G N 2.191 111.021 108.800 0.050 0.000 2.189 16 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 16 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 16 G C 0.409 175.484 174.900 0.291 0.000 0.975 16 G CA 0.102 45.268 45.100 0.109 0.000 0.644 16 G HN 0.640 nan 8.290 nan 0.000 0.537 17 H N 0.426 119.499 119.070 0.006 0.000 2.502 17 H HA 0.520 5.076 4.556 0.000 0.000 0.268 17 H C 1.277 176.608 175.328 0.005 0.000 1.177 17 H CA 0.303 56.353 56.048 0.003 0.000 0.961 17 H CB 0.086 29.848 29.762 0.001 0.000 1.737 17 H HN 1.391 nan 8.280 nan 0.000 0.569 18 G N 0.635 109.499 108.800 0.106 0.000 2.741 18 G HA2 -0.264 3.696 3.960 0.000 0.000 0.222 18 G HA3 -0.264 3.696 3.960 0.000 0.000 0.222 18 G C -0.304 174.633 174.900 0.061 0.000 1.364 18 G CA -0.789 44.347 45.100 0.060 0.000 0.866 18 G HN 0.353 nan 8.290 nan 0.000 0.555 19 K N 1.144 121.571 120.400 0.045 0.000 2.180 19 K HA 0.459 4.779 4.320 0.000 0.000 0.251 19 K C -2.006 174.628 176.600 0.057 0.000 1.014 19 K CA -0.759 55.554 56.287 0.044 0.000 0.913 19 K CB 0.171 32.691 32.500 0.032 0.000 1.008 19 K HN 0.357 nan 8.250 nan 0.000 0.490 20 P HA -0.027 nan 4.420 nan 0.000 0.268 20 P C -0.934 176.427 177.300 0.101 0.000 1.208 20 P CA -0.036 63.113 63.100 0.081 0.000 0.777 20 P CB 0.540 32.293 31.700 0.088 0.000 0.875 21 R N 2.252 122.814 120.500 0.103 0.000 2.531 21 R HA 0.376 4.716 4.340 0.000 0.000 0.273 21 R C -1.361 175.059 176.300 0.200 0.000 1.070 21 R CA -0.364 55.803 56.100 0.111 0.000 1.112 21 R CB 0.294 30.632 30.300 0.062 0.000 1.049 21 R HN 0.517 nan 8.270 nan 0.000 0.508 22 Y N 3.639 123.972 120.300 0.056 0.000 2.421 22 Y HA 0.412 4.963 4.550 0.001 0.000 0.339 22 Y C -1.443 174.527 175.900 0.117 0.000 0.996 22 Y CA -1.143 57.020 58.100 0.103 0.000 1.046 22 Y CB 1.912 40.461 38.460 0.147 0.000 1.226 22 Y HN 0.694 nan 8.280 nan 0.000 0.445 23 M N 5.076 124.384 119.600 -0.486 0.000 2.393 23 M HA 0.463 4.943 4.480 0.000 0.000 0.299 23 M C -1.891 174.155 176.300 -0.423 0.000 1.103 23 M CA -0.106 55.004 55.300 -0.317 0.000 0.910 23 M CB 2.028 34.537 32.600 -0.151 0.000 1.659 23 M HN 0.660 nan 8.290 nan 0.000 0.445 24 E N 3.020 123.106 120.200 -0.190 0.000 2.222 24 E HA 0.703 5.054 4.350 0.000 0.000 0.267 24 E C -1.490 175.142 176.600 0.054 0.000 0.884 24 E CA -0.953 55.426 56.400 -0.034 0.000 0.764 24 E CB 2.510 32.234 29.700 0.040 0.000 1.169 24 E HN 0.504 nan 8.360 nan 0.000 0.413 25 V N 1.297 121.313 119.914 0.169 0.000 2.709 25 V HA 0.606 4.727 4.120 0.000 0.000 0.308 25 V C 0.159 176.244 176.094 -0.014 0.000 1.062 25 V CA -0.883 61.418 62.300 0.000 0.000 0.901 25 V CB 2.048 33.812 31.823 -0.098 0.000 1.003 25 V HN 0.780 nan 8.190 nan 0.000 0.425 26 G N 2.466 111.050 108.800 -0.360 0.000 2.415 26 G HA2 0.688 4.648 3.960 0.000 0.000 0.327 26 G HA3 0.688 4.648 3.960 0.000 0.000 0.327 26 G C -1.727 172.878 174.900 -0.492 0.000 1.182 26 G CA -0.338 44.402 45.100 -0.599 0.000 0.924 26 G HN 0.484 nan 8.290 nan 0.000 0.470 27 Y N 0.552 120.966 120.300 0.190 0.000 2.425 27 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 27 Y C -0.070 176.024 175.900 0.323 0.000 0.969 27 Y CA -0.937 57.362 58.100 0.332 0.000 1.052 27 Y CB 2.746 41.306 38.460 0.167 0.000 1.215 27 Y HN 0.339 nan 8.280 nan 0.000 0.451 28 V N 4.140 124.286 119.914 0.386 0.000 2.370 28 V HA 0.258 4.378 4.120 0.000 0.000 0.283 28 V C -0.197 176.063 176.094 0.276 0.000 1.023 28 V CA -0.650 61.767 62.300 0.195 0.000 0.857 28 V CB 0.953 32.769 31.823 -0.011 0.000 0.985 28 V HN 0.975 nan 8.190 nan 0.000 0.443 29 D N 3.680 124.236 120.400 0.261 0.000 4.187 29 D HA -0.257 4.383 4.640 0.000 0.000 0.175 29 D C 0.598 177.046 176.300 0.248 0.000 0.709 29 D CA 2.232 56.378 54.000 0.243 0.000 1.055 29 D CB -0.408 40.535 40.800 0.239 0.000 0.477 29 D HN 0.755 nan 8.370 nan 0.000 0.438 30 D N -0.304 120.245 120.400 0.248 0.000 2.540 30 D HA 0.162 4.802 4.640 0.000 0.000 0.229 30 D C -0.416 176.107 176.300 0.372 0.000 1.250 30 D CA 0.160 54.288 54.000 0.212 0.000 0.817 30 D CB 0.556 41.409 40.800 0.089 0.000 1.060 30 D HN 0.078 nan 8.370 nan 0.000 0.508 31 T N 1.323 116.144 114.554 0.445 0.000 2.743 31 T HA 0.115 4.465 4.350 0.000 0.000 0.293 31 T C 0.228 175.198 174.700 0.450 0.000 0.945 31 T CA -0.401 61.973 62.100 0.456 0.000 1.030 31 T CB 1.802 70.941 68.868 0.452 0.000 0.912 31 T HN 0.023 nan 8.240 nan 0.000 0.483 32 E N 3.024 123.407 120.200 0.306 0.000 2.417 32 E HA 0.058 4.408 4.350 0.000 0.000 0.261 32 E C 0.043 176.651 176.600 0.014 0.000 1.000 32 E CA -0.123 56.229 56.400 -0.079 0.000 0.919 32 E CB 0.253 29.846 29.700 -0.178 0.000 0.955 32 E HN 0.707 nan 8.360 nan 0.000 0.455 33 F N 3.931 123.741 119.950 -0.232 0.000 2.789 33 F HA 0.254 4.781 4.527 0.000 0.000 0.320 33 F C -0.586 175.083 175.800 -0.218 0.000 1.079 33 F CA -0.255 57.569 58.000 -0.293 0.000 1.205 33 F CB 0.288 39.083 39.000 -0.341 0.000 1.046 33 F HN 0.138 nan 8.300 nan 0.000 0.586 34 V N -0.554 118.890 119.914 -0.784 0.000 3.120 34 V HA 0.711 4.831 4.120 0.000 0.000 0.303 34 V C -1.074 174.947 176.094 -0.122 0.000 1.238 34 V CA -1.196 60.901 62.300 -0.337 0.000 1.008 34 V CB 1.874 33.518 31.823 -0.299 0.000 1.064 34 V HN 0.452 nan 8.190 nan 0.000 0.434 35 R N 2.278 122.808 120.500 0.049 0.000 2.566 35 R HA 0.649 4.989 4.340 0.000 0.000 0.271 35 R C -2.550 173.638 176.300 -0.187 0.000 1.071 35 R CA -0.534 55.520 56.100 -0.077 0.000 0.915 35 R CB 2.298 32.517 30.300 -0.135 0.000 1.228 35 R HN 0.897 nan 8.270 nan 0.000 0.449 36 F N 3.365 122.972 119.950 -0.571 0.000 2.469 36 F HA 0.470 4.997 4.527 0.000 0.000 0.332 36 F C -1.107 174.505 175.800 -0.313 0.000 1.103 36 F CA -0.505 57.151 58.000 -0.573 0.000 0.979 36 F CB 1.712 40.177 39.000 -0.893 0.000 1.137 36 F HN 0.479 nan 8.300 nan 0.000 0.463 37 D N 2.952 122.830 120.400 -0.870 0.000 2.575 37 D HA 0.144 4.784 4.640 0.000 0.000 0.250 37 D C 0.456 176.336 176.300 -0.700 0.000 1.279 37 D CA -0.100 53.559 54.000 -0.569 0.000 0.925 37 D CB 1.896 42.492 40.800 -0.340 0.000 1.261 37 D HN 0.549 nan 8.370 nan 0.000 0.567 38 S N 2.355 117.796 115.700 -0.431 0.000 2.469 38 S HA -0.146 4.324 4.470 0.000 0.000 0.238 38 S C 0.941 175.439 174.600 -0.170 0.000 0.998 38 S CA 0.801 58.858 58.200 -0.238 0.000 0.957 38 S CB 0.139 63.395 63.200 0.092 0.000 0.764 38 S HN 0.349 nan 8.310 nan 0.000 0.514 39 D N 1.821 122.123 120.400 -0.163 0.000 2.354 39 D HA 0.436 5.076 4.640 0.000 0.000 0.209 39 D C 0.953 177.176 176.300 -0.128 0.000 1.015 39 D CA 0.491 54.426 54.000 -0.109 0.000 0.867 39 D CB 0.009 40.764 40.800 -0.074 0.000 0.933 39 D HN 0.591 nan 8.370 nan 0.000 0.520 40 A N 0.832 123.540 122.820 -0.187 0.000 2.492 40 A HA -0.023 4.298 4.320 0.000 0.000 0.236 40 A C 1.365 178.872 177.584 -0.129 0.000 1.078 40 A CA 0.029 51.965 52.037 -0.167 0.000 0.773 40 A CB 0.298 19.167 19.000 -0.219 0.000 1.023 40 A HN 0.119 nan 8.150 nan 0.000 0.504 41 E N 0.785 120.924 120.200 -0.102 0.000 2.049 41 E HA -0.203 4.147 4.350 0.000 0.000 0.198 41 E C 0.228 176.786 176.600 -0.071 0.000 1.007 41 E CA 1.499 57.853 56.400 -0.076 0.000 0.809 41 E CB -0.234 29.427 29.700 -0.065 0.000 0.749 41 E HN 0.795 nan 8.360 nan 0.000 0.450 42 N N 0.963 119.615 118.700 -0.080 0.000 2.626 42 N HA 0.201 4.941 4.740 0.000 0.000 0.249 42 N C -3.033 172.423 175.510 -0.089 0.000 1.021 42 N CA -2.114 50.898 53.050 -0.063 0.000 0.886 42 N CB 1.110 39.572 38.487 -0.042 0.000 1.149 42 N HN -0.249 nan 8.380 nan 0.000 0.517 43 P HA 0.233 nan 4.420 nan 0.000 0.271 43 P C -0.390 176.878 177.300 -0.054 0.000 1.226 43 P CA 0.098 63.048 63.100 -0.251 0.000 0.765 43 P CB 0.444 31.953 31.700 -0.319 0.000 0.835 44 R N 1.284 121.735 120.500 -0.082 0.000 2.692 44 R HA 0.428 4.768 4.340 0.000 0.000 0.269 44 R C -1.248 175.220 176.300 0.279 0.000 1.030 44 R CA -1.019 55.223 56.100 0.236 0.000 0.882 44 R CB 0.320 30.698 30.300 0.131 0.000 1.250 44 R HN 0.086 nan 8.270 nan 0.000 0.465 45 Y N 1.074 121.635 120.300 0.435 0.000 2.610 45 Y HA 0.122 4.672 4.550 0.000 0.000 0.332 45 Y C 0.091 176.037 175.900 0.075 0.000 1.201 45 Y CA 1.135 59.456 58.100 0.368 0.000 1.465 45 Y CB 0.871 39.618 38.460 0.477 0.000 1.283 45 Y HN 0.593 nan 8.280 nan 0.000 0.563 46 E N 5.294 125.570 120.200 0.125 0.000 2.317 46 E HA 0.367 4.717 4.350 0.000 0.000 0.270 46 E C -2.653 173.827 176.600 -0.199 0.000 0.885 46 E CA -2.485 53.734 56.400 -0.301 0.000 0.760 46 E CB 1.804 31.354 29.700 -0.250 0.000 1.227 46 E HN 0.249 nan 8.360 nan 0.000 0.434 47 P HA 0.072 nan 4.420 nan 0.000 0.268 47 P C -0.350 176.861 177.300 -0.148 0.000 1.205 47 P CA -0.105 62.950 63.100 -0.075 0.000 0.771 47 P CB 0.773 32.420 31.700 -0.088 0.000 0.858 48 R N 0.224 120.622 120.500 -0.169 0.000 2.535 48 R HA 0.295 4.635 4.340 0.000 0.000 0.323 48 R C 0.212 176.395 176.300 -0.195 0.000 0.979 48 R CA 0.047 56.044 56.100 -0.172 0.000 1.120 48 R CB 0.380 30.578 30.300 -0.169 0.000 1.306 48 R HN 0.434 nan 8.270 nan 0.000 0.540 49 T N 0.296 114.673 114.554 -0.295 0.000 2.982 49 T HA 0.313 4.663 4.350 0.000 0.000 0.321 49 T C -2.358 172.113 174.700 -0.382 0.000 1.229 49 T CA -1.369 60.484 62.100 -0.411 0.000 1.044 49 T CB 2.190 70.565 68.868 -0.822 0.000 1.184 49 T HN -0.222 nan 8.240 nan 0.000 0.477 50 P HA 0.000 nan 4.420 nan 0.000 0.218 50 P C 1.669 178.979 177.300 0.017 0.000 1.149 50 P CA 0.833 63.902 63.100 -0.052 0.000 0.817 50 P CB -0.059 31.661 31.700 0.033 0.000 0.785 51 W N -1.965 119.374 121.300 0.066 0.000 2.525 51 W HA 0.013 4.673 4.660 0.000 0.000 0.259 51 W C 0.910 177.488 176.519 0.098 0.000 1.253 51 W CA 0.465 57.852 57.345 0.070 0.000 1.262 51 W CB -1.497 27.996 29.460 0.055 0.000 1.122 51 W HN -0.085 nan 8.180 nan 0.000 0.607 52 M N 1.658 121.147 119.600 -0.186 0.000 2.562 52 M HA -0.063 4.418 4.480 0.000 0.000 0.257 52 M C 1.753 178.155 176.300 0.171 0.000 1.099 52 M CA 0.953 56.239 55.300 -0.024 0.000 1.099 52 M CB -0.859 31.652 32.600 -0.148 0.000 1.427 52 M HN 0.095 nan 8.290 nan 0.000 0.489 53 E N 0.658 120.932 120.200 0.125 0.000 2.333 53 E HA -0.207 4.144 4.350 0.000 0.000 0.198 53 E C 1.601 178.315 176.600 0.190 0.000 1.007 53 E CA 0.862 57.356 56.400 0.158 0.000 0.845 53 E CB -0.295 29.452 29.700 0.078 0.000 0.766 53 E HN 0.737 nan 8.360 nan 0.000 0.507 54 Q N 1.020 120.923 119.800 0.173 0.000 2.432 54 Q HA 0.057 4.398 4.340 0.000 0.000 0.205 54 Q C 1.389 177.467 176.000 0.131 0.000 0.945 54 Q CA 0.242 56.133 55.803 0.148 0.000 0.924 54 Q CB -0.426 28.397 28.738 0.141 0.000 1.016 54 Q HN 0.143 nan 8.270 nan 0.000 0.503 55 V N 0.566 120.540 119.914 0.100 0.000 3.096 55 V HA 0.068 4.189 4.120 0.000 0.000 0.306 55 V C 0.386 176.521 176.094 0.068 0.000 1.088 55 V CA -1.145 61.152 62.300 -0.006 0.000 1.129 55 V CB 0.784 32.383 31.823 -0.372 0.000 1.014 55 V HN 0.253 nan 8.190 nan 0.000 0.486 56 E N 3.731 123.975 120.200 0.073 0.000 2.398 56 E HA 0.184 4.534 4.350 0.000 0.000 0.263 56 E C -1.976 174.719 176.600 0.158 0.000 1.046 56 E CA -2.210 54.263 56.400 0.122 0.000 0.908 56 E CB -0.207 29.565 29.700 0.120 0.000 0.963 56 E HN 0.559 nan 8.360 nan 0.000 0.431 57 P HA -0.207 nan 4.420 nan 0.000 0.217 57 P C 0.706 178.146 177.300 0.233 0.000 1.151 57 P CA 1.461 64.731 63.100 0.283 0.000 0.849 57 P CB 0.289 32.107 31.700 0.197 0.000 0.787 58 E N -1.554 118.737 120.200 0.152 0.000 2.204 58 E HA -0.185 4.165 4.350 0.000 0.000 0.194 58 E C 1.990 178.628 176.600 0.064 0.000 0.989 58 E CA 0.651 57.115 56.400 0.107 0.000 0.824 58 E CB -0.999 28.752 29.700 0.086 0.000 0.756 58 E HN 0.338 nan 8.360 nan 0.000 0.477 59 Y N -0.445 119.788 120.300 -0.112 0.000 2.097 59 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 59 Y C 1.525 177.239 175.900 -0.309 0.000 1.152 59 Y CA 1.873 59.786 58.100 -0.312 0.000 1.136 59 Y CB -0.407 37.715 38.460 -0.564 0.000 0.975 59 Y HN 0.097 nan 8.280 nan 0.000 0.498 60 W N 0.705 122.164 121.300 0.264 0.000 2.388 60 W HA -0.102 4.558 4.660 0.000 0.000 0.294 60 W C 2.295 178.854 176.519 0.066 0.000 1.212 60 W CA 1.167 58.618 57.345 0.178 0.000 1.271 60 W CB -0.331 29.250 29.460 0.201 0.000 1.126 60 W HN 0.107 nan 8.180 nan 0.000 0.535 61 E N 0.024 120.364 120.200 0.234 0.000 2.031 61 E HA -0.163 4.187 4.350 0.000 0.000 0.193 61 E C 2.569 179.194 176.600 0.042 0.000 0.994 61 E CA 1.360 57.840 56.400 0.134 0.000 0.800 61 E CB -0.807 28.953 29.700 0.100 0.000 0.752 61 E HN 0.351 nan 8.360 nan 0.000 0.447 62 G N 0.776 109.546 108.800 -0.049 0.000 2.402 62 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 62 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 62 G C 1.544 176.332 174.900 -0.185 0.000 1.162 62 G CA 0.274 45.299 45.100 -0.125 0.000 0.777 62 G HN 0.056 nan 8.290 nan 0.000 0.539 63 Q N 0.212 119.836 119.800 -0.292 0.000 2.167 63 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 63 Q C 2.728 178.752 176.000 0.040 0.000 0.970 63 Q CA 1.393 56.995 55.803 -0.334 0.000 0.855 63 Q CB -0.670 27.621 28.738 -0.745 0.000 0.911 63 Q HN 0.402 nan 8.270 nan 0.000 0.438 64 T N 1.103 115.750 114.554 0.156 0.000 2.821 64 T HA -0.160 4.191 4.350 0.000 0.000 0.267 64 T C 1.811 176.515 174.700 0.007 0.000 1.046 64 T CA 1.318 63.529 62.100 0.186 0.000 1.139 64 T CB -0.028 68.995 68.868 0.257 0.000 0.871 64 T HN 0.339 nan 8.240 nan 0.000 0.454 65 Q N 0.050 119.844 119.800 -0.010 0.000 2.084 65 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 65 Q C 2.145 178.081 176.000 -0.106 0.000 0.978 65 Q CA 1.167 56.940 55.803 -0.049 0.000 0.844 65 Q CB -0.078 28.637 28.738 -0.039 0.000 0.898 65 Q HN 0.360 nan 8.270 nan 0.000 0.426 66 I N 0.740 121.233 120.570 -0.128 0.000 2.179 66 I HA -0.226 3.945 4.170 0.000 0.000 0.242 66 I C 2.415 178.419 176.117 -0.189 0.000 1.088 66 I CA 1.430 62.635 61.300 -0.158 0.000 1.357 66 I CB -1.658 36.227 38.000 -0.193 0.000 1.051 66 I HN 0.279 nan 8.210 nan 0.000 0.409 67 A N 0.848 123.523 122.820 -0.240 0.000 1.902 67 A HA -0.223 4.097 4.320 0.000 0.000 0.217 67 A C 2.347 179.599 177.584 -0.553 0.000 1.181 67 A CA 1.582 53.316 52.037 -0.506 0.000 0.623 67 A CB -0.509 17.751 19.000 -1.233 0.000 0.818 67 A HN 0.375 nan 8.150 nan 0.000 0.443 68 K N -0.877 119.270 120.400 -0.422 0.000 2.057 68 K HA -0.116 4.204 4.320 0.000 0.000 0.207 68 K C 2.139 178.635 176.600 -0.174 0.000 1.049 68 K CA 1.156 57.330 56.287 -0.189 0.000 0.931 68 K CB -0.489 31.982 32.500 -0.049 0.000 0.714 68 K HN 0.476 nan 8.250 nan 0.000 0.440 69 G N 1.649 110.350 108.800 -0.165 0.000 2.422 69 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 69 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 69 G C 1.319 176.097 174.900 -0.203 0.000 1.146 69 G CA 0.753 45.762 45.100 -0.152 0.000 0.769 69 G HN 0.206 nan 8.290 nan 0.000 0.547 70 N N 0.416 118.966 118.700 -0.249 0.000 2.216 70 N HA -0.053 4.687 4.740 0.000 0.000 0.183 70 N C 1.973 177.083 175.510 -0.668 0.000 1.017 70 N CA 1.030 53.897 53.050 -0.305 0.000 0.861 70 N CB -0.356 38.059 38.487 -0.120 0.000 0.986 70 N HN 0.596 nan 8.380 nan 0.000 0.428 71 E N 0.925 120.621 120.200 -0.840 0.000 2.023 71 E HA -0.221 4.129 4.350 0.000 0.000 0.196 71 E C 1.505 177.846 176.600 -0.432 0.000 1.003 71 E CA 1.146 56.990 56.400 -0.926 0.000 0.809 71 E CB 0.146 29.654 29.700 -0.321 0.000 0.755 71 E HN 0.242 nan 8.360 nan 0.000 0.449 72 Q N 0.167 119.814 119.800 -0.254 0.000 2.096 72 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 72 Q C 2.333 178.244 176.000 -0.148 0.000 0.982 72 Q CA 1.532 57.244 55.803 -0.152 0.000 0.850 72 Q CB -0.584 28.091 28.738 -0.104 0.000 0.901 72 Q HN 0.203 nan 8.270 nan 0.000 0.422 73 S N 0.750 116.349 115.700 -0.168 0.000 2.402 73 S HA -0.117 4.353 4.470 0.000 0.000 0.229 73 S C 2.091 176.622 174.600 -0.114 0.000 1.021 73 S CA 1.433 59.561 58.200 -0.121 0.000 0.974 73 S CB -0.100 63.036 63.200 -0.106 0.000 0.800 73 S HN 0.533 nan 8.310 nan 0.000 0.484 74 S N 1.055 116.653 115.700 -0.170 0.000 2.423 74 S HA 0.018 4.488 4.470 0.000 0.000 0.231 74 S C 1.887 176.453 174.600 -0.057 0.000 1.014 74 S CA 0.422 58.565 58.200 -0.095 0.000 0.965 74 S CB -0.470 62.682 63.200 -0.080 0.000 0.785 74 S HN 0.553 nan 8.310 nan 0.000 0.495 75 R N 0.567 121.019 120.500 -0.080 0.000 2.081 75 R HA 0.003 4.343 4.340 0.000 0.000 0.235 75 R C 2.271 178.543 176.300 -0.047 0.000 1.131 75 R CA 1.508 57.584 56.100 -0.040 0.000 0.960 75 R CB -0.740 29.535 30.300 -0.041 0.000 0.856 75 R HN 0.373 nan 8.270 nan 0.000 0.436 76 V N 1.513 121.388 119.914 -0.065 0.000 2.295 76 V HA -0.242 3.879 4.120 0.000 0.000 0.246 76 V C 1.596 177.628 176.094 -0.104 0.000 1.049 76 V CA 1.915 64.170 62.300 -0.075 0.000 1.024 76 V CB -0.469 31.313 31.823 -0.068 0.000 0.648 76 V HN 0.260 nan 8.190 nan 0.000 0.447 77 D N 0.294 120.635 120.400 -0.098 0.000 2.133 77 D HA -0.183 4.457 4.640 0.000 0.000 0.195 77 D C 2.131 178.331 176.300 -0.167 0.000 0.997 77 D CA 1.360 55.275 54.000 -0.141 0.000 0.840 77 D CB -0.359 40.388 40.800 -0.088 0.000 0.947 77 D HN 0.344 nan 8.370 nan 0.000 0.452 78 L N 0.368 121.547 121.223 -0.073 0.000 2.042 78 L HA -0.163 4.177 4.340 0.000 0.000 0.210 78 L C 2.663 179.486 176.870 -0.078 0.000 1.076 78 L CA 1.231 56.061 54.840 -0.018 0.000 0.749 78 L CB -0.208 41.887 42.059 0.059 0.000 0.893 78 L HN -0.030 nan 8.230 nan 0.000 0.432 79 R N -0.915 119.530 120.500 -0.092 0.000 2.075 79 R HA -0.115 4.225 4.340 0.000 0.000 0.232 79 R C 2.275 178.458 176.300 -0.195 0.000 1.126 79 R CA 1.819 57.855 56.100 -0.107 0.000 0.963 79 R CB -0.691 29.561 30.300 -0.080 0.000 0.858 79 R HN 0.346 nan 8.270 nan 0.000 0.435 80 T N 1.149 115.531 114.554 -0.287 0.000 2.708 80 T HA -0.157 4.193 4.350 0.000 0.000 0.266 80 T C 1.983 176.265 174.700 -0.697 0.000 1.037 80 T CA 1.496 63.287 62.100 -0.516 0.000 1.146 80 T CB -0.291 68.216 68.868 -0.602 0.000 0.865 80 T HN 0.380 nan 8.240 nan 0.000 0.435 81 A N 1.403 123.873 122.820 -0.582 0.000 1.883 81 A HA -0.054 4.266 4.320 0.000 0.000 0.217 81 A C 2.347 179.784 177.584 -0.244 0.000 1.186 81 A CA 1.316 53.019 52.037 -0.556 0.000 0.624 81 A CB -1.005 17.371 19.000 -1.041 0.000 0.822 81 A HN 0.466 nan 8.150 nan 0.000 0.444 82 L N -1.155 119.954 121.223 -0.189 0.000 2.043 82 L HA -0.241 4.099 4.340 0.000 0.000 0.212 82 L C 2.888 179.748 176.870 -0.018 0.000 1.075 82 L CA 2.087 56.881 54.840 -0.077 0.000 0.752 82 L CB -0.472 41.537 42.059 -0.082 0.000 0.891 82 L HN 0.554 nan 8.230 nan 0.000 0.432 83 R N -1.016 119.439 120.500 -0.075 0.000 2.062 83 R HA -0.199 4.141 4.340 0.000 0.000 0.231 83 R C 2.479 178.821 176.300 0.069 0.000 1.136 83 R CA 1.462 57.550 56.100 -0.019 0.000 0.948 83 R CB -0.296 29.971 30.300 -0.054 0.000 0.845 83 R HN 0.166 nan 8.270 nan 0.000 0.430 84 Y N -0.089 120.130 120.300 -0.135 0.000 2.165 84 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 84 Y C 1.948 177.675 175.900 -0.287 0.000 1.155 84 Y CA 0.937 58.892 58.100 -0.242 0.000 1.164 84 Y CB -0.937 37.301 38.460 -0.369 0.000 0.978 84 Y HN 0.160 nan 8.280 nan 0.000 0.513 85 Y N -0.046 120.310 120.300 0.094 0.000 2.583 85 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 85 Y C 1.185 177.112 175.900 0.045 0.000 1.157 85 Y CA 0.395 58.533 58.100 0.063 0.000 1.315 85 Y CB -0.653 37.853 38.460 0.076 0.000 1.021 85 Y HN 0.126 nan 8.280 nan 0.000 0.536 86 N N 1.495 120.276 118.700 0.135 0.000 2.714 86 N HA -0.252 4.489 4.740 0.000 0.000 0.252 86 N C -0.780 174.792 175.510 0.102 0.000 1.014 86 N CA 0.542 53.647 53.050 0.092 0.000 0.735 86 N CB -0.912 37.613 38.487 0.063 0.000 0.924 86 N HN 0.481 nan 8.380 nan 0.000 0.540 87 Q N -0.237 119.629 119.800 0.110 0.000 2.260 87 Q HA 0.362 4.703 4.340 0.000 0.000 0.242 87 Q C 0.518 176.558 176.000 0.068 0.000 0.932 87 Q CA -0.257 55.601 55.803 0.092 0.000 0.891 87 Q CB 0.843 29.622 28.738 0.069 0.000 1.222 87 Q HN 0.548 nan 8.270 nan 0.000 0.453 88 S N 0.406 116.152 115.700 0.076 0.000 2.579 88 S HA 0.432 4.902 4.470 0.000 0.000 0.275 88 S C -0.004 174.644 174.600 0.080 0.000 1.345 88 S CA -0.698 57.541 58.200 0.066 0.000 1.031 88 S CB 0.854 64.088 63.200 0.057 0.000 0.892 88 S HN 0.654 nan 8.310 nan 0.000 0.529 89 A N 1.156 124.011 122.820 0.059 0.000 2.313 89 A HA 0.676 4.996 4.320 0.000 0.000 0.261 89 A C 1.393 179.015 177.584 0.064 0.000 1.090 89 A CA -0.168 51.904 52.037 0.059 0.000 0.807 89 A CB -0.779 18.243 19.000 0.036 0.000 1.055 89 A HN 2.418 nan 8.150 nan 0.000 0.492 90 G N -0.788 108.049 108.800 0.063 0.000 2.175 90 G HA2 0.081 4.041 3.960 0.000 0.000 0.244 90 G HA3 0.081 4.041 3.960 0.000 0.000 0.244 90 G C 0.712 175.620 174.900 0.014 0.000 0.982 90 G CA 0.461 45.578 45.100 0.030 0.000 0.641 90 G HN 1.869 nan 8.290 nan 0.000 0.527 91 G N -0.432 108.403 108.800 0.058 0.000 2.461 91 G HA2 0.621 4.581 3.960 0.000 0.000 0.329 91 G HA3 0.621 4.581 3.960 0.000 0.000 0.329 91 G C 0.022 174.856 174.900 -0.111 0.000 1.170 91 G CA 0.659 45.725 45.100 -0.057 0.000 0.935 91 G HN 1.024 nan 8.290 nan 0.000 0.492 92 S N -0.206 115.343 115.700 -0.253 0.000 2.523 92 S HA 0.450 4.921 4.470 0.000 0.000 0.275 92 S C -0.370 173.935 174.600 -0.491 0.000 1.281 92 S CA -0.615 57.454 58.200 -0.218 0.000 1.050 92 S CB -0.035 63.068 63.200 -0.161 0.000 0.937 92 S HN 0.540 nan 8.310 nan 0.000 0.492 93 H N 1.538 120.574 119.070 -0.058 0.000 2.894 93 H HA 0.526 5.082 4.556 0.000 0.000 0.368 93 H C -0.267 175.009 175.328 -0.086 0.000 1.181 93 H CA -0.670 55.298 56.048 -0.133 0.000 1.146 93 H CB 1.881 31.580 29.762 -0.104 0.000 1.839 93 H HN 0.712 nan 8.280 nan 0.000 0.557 94 T N -0.605 113.922 114.554 -0.044 0.000 2.893 94 T HA 0.685 5.035 4.350 0.000 0.000 0.291 94 T C -0.245 174.503 174.700 0.080 0.000 1.028 94 T CA -0.801 61.313 62.100 0.023 0.000 0.995 94 T CB 1.320 70.182 68.868 -0.009 0.000 1.051 94 T HN 0.374 nan 8.240 nan 0.000 0.470 95 I N 1.736 122.396 120.570 0.150 0.000 2.498 95 I HA 0.409 4.580 4.170 0.000 0.000 0.290 95 I C -0.336 175.873 176.117 0.154 0.000 1.032 95 I CA -0.781 60.625 61.300 0.177 0.000 1.073 95 I CB 2.249 40.344 38.000 0.158 0.000 1.251 95 I HN 0.648 nan 8.210 nan 0.000 0.426 96 Q N 5.605 125.494 119.800 0.148 0.000 2.399 96 Q HA 0.702 5.042 4.340 0.000 0.000 0.276 96 Q C -1.179 174.918 176.000 0.162 0.000 1.098 96 Q CA -0.996 54.898 55.803 0.152 0.000 0.827 96 Q CB 3.240 32.062 28.738 0.141 0.000 1.386 96 Q HN 0.503 nan 8.270 nan 0.000 0.443 97 R N 0.758 121.355 120.500 0.161 0.000 2.740 97 R HA 0.642 4.982 4.340 0.000 0.000 0.273 97 R C -1.160 175.199 176.300 0.097 0.000 0.998 97 R CA -0.688 55.508 56.100 0.159 0.000 0.900 97 R CB 2.042 32.448 30.300 0.177 0.000 1.223 97 R HN 0.476 nan 8.270 nan 0.000 0.466 98 M N 1.760 121.403 119.600 0.072 0.000 2.393 98 M HA 0.515 4.995 4.480 0.000 0.000 0.299 98 M C -0.760 175.594 176.300 0.089 0.000 1.103 98 M CA -0.658 54.617 55.300 -0.042 0.000 0.910 98 M CB 2.817 35.311 32.600 -0.177 0.000 1.659 98 M HN 0.421 nan 8.290 nan 0.000 0.445 99 R N 1.538 122.050 120.500 0.020 0.000 2.626 99 R HA 0.884 5.224 4.340 0.000 0.000 0.274 99 R C -1.458 174.717 176.300 -0.209 0.000 1.031 99 R CA -0.345 55.678 56.100 -0.128 0.000 0.898 99 R CB 2.566 32.895 30.300 0.050 0.000 1.222 99 R HN 0.933 nan 8.270 nan 0.000 0.455 100 G N 1.016 109.450 108.800 -0.611 0.000 2.349 100 G HA2 0.391 4.351 3.960 0.000 0.000 0.294 100 G HA3 0.391 4.351 3.960 0.000 0.000 0.294 100 G C -1.590 173.141 174.900 -0.282 0.000 1.380 100 G CA -0.330 44.585 45.100 -0.308 0.000 0.811 100 G HN 0.893 nan 8.290 nan 0.000 0.519 101 c N -0.872 117.752 118.600 0.040 0.000 2.547 101 c HA 0.892 5.462 4.570 0.000 0.000 0.313 101 c C -0.562 173.637 174.090 0.182 0.000 1.191 101 c CA -1.174 55.212 56.329 0.095 0.000 1.474 101 c CB 1.118 43.652 42.510 0.040 0.000 2.081 101 c HN 0.818 nan 8.230 nan 0.000 0.476 102 E N 1.567 121.878 120.200 0.185 0.000 2.145 102 E HA 0.620 4.970 4.350 0.000 0.000 0.270 102 E C -1.166 175.497 176.600 0.105 0.000 0.906 102 E CA -0.543 55.954 56.400 0.162 0.000 0.761 102 E CB 2.312 32.107 29.700 0.158 0.000 1.116 102 E HN 0.568 nan 8.360 nan 0.000 0.408 103 V N 2.517 122.490 119.914 0.099 0.000 2.487 103 V HA 0.429 4.549 4.120 0.000 0.000 0.298 103 V C 0.583 176.712 176.094 0.058 0.000 1.028 103 V CA -0.715 61.629 62.300 0.073 0.000 0.860 103 V CB 1.862 33.732 31.823 0.080 0.000 0.991 103 V HN 0.817 nan 8.190 nan 0.000 0.427 104 G N 2.372 111.191 108.800 0.032 0.000 2.634 104 G HA2 0.310 4.270 3.960 0.000 0.000 0.255 104 G HA3 0.310 4.270 3.960 0.000 0.000 0.255 104 G C 1.122 176.036 174.900 0.024 0.000 1.205 104 G CA 0.310 45.416 45.100 0.011 0.000 0.884 104 G HN 0.948 nan 8.290 nan 0.000 0.549 105 S N -0.746 114.959 115.700 0.009 0.000 2.507 105 S HA -0.122 4.348 4.470 0.000 0.000 0.235 105 S C 1.243 175.855 174.600 0.019 0.000 0.988 105 S CA 1.313 59.529 58.200 0.026 0.000 0.944 105 S CB -0.055 63.150 63.200 0.008 0.000 0.762 105 S HN 0.676 nan 8.310 nan 0.000 0.526 106 D N 0.296 120.701 120.400 0.009 0.000 2.325 106 D HA 0.262 4.902 4.640 0.000 0.000 0.225 106 D C 1.342 177.644 176.300 0.003 0.000 1.096 106 D CA 0.352 54.354 54.000 0.003 0.000 0.844 106 D CB -0.708 40.091 40.800 -0.002 0.000 0.925 106 D HN 0.454 nan 8.370 nan 0.000 0.513 107 G N 0.720 109.527 108.800 0.011 0.000 2.189 107 G HA2 -0.396 3.564 3.960 0.000 0.000 0.267 107 G HA3 -0.396 3.564 3.960 0.000 0.000 0.267 107 G C 0.426 175.328 174.900 0.003 0.000 0.975 107 G CA 0.288 45.392 45.100 0.006 0.000 0.644 107 G HN 0.631 nan 8.290 nan 0.000 0.537 108 R N -0.228 120.275 120.500 0.005 0.000 2.543 108 R HA 0.554 4.894 4.340 0.000 0.000 0.277 108 R C 0.483 176.791 176.300 0.013 0.000 1.074 108 R CA -0.666 55.437 56.100 0.004 0.000 1.076 108 R CB 0.284 30.586 30.300 0.003 0.000 0.993 108 R HN 0.327 nan 8.270 nan 0.000 0.459 109 L N 5.925 127.154 121.223 0.011 0.000 2.385 109 L HA 0.147 4.487 4.340 0.000 0.000 0.281 109 L C 0.114 177.001 176.870 0.029 0.000 1.106 109 L CA 0.572 55.425 54.840 0.022 0.000 0.856 109 L CB 0.522 42.589 42.059 0.014 0.000 1.186 109 L HN 0.854 nan 8.230 nan 0.000 0.453 110 L N 4.021 125.268 121.223 0.041 0.000 2.127 110 L HA 0.209 4.549 4.340 0.000 0.000 0.203 110 L C 1.028 177.929 176.870 0.052 0.000 1.080 110 L CA 0.446 55.309 54.840 0.037 0.000 0.768 110 L CB -0.128 41.951 42.059 0.033 0.000 0.924 110 L HN 0.610 nan 8.230 nan 0.000 0.444 111 R N -0.187 120.365 120.500 0.087 0.000 2.548 111 R HA 0.478 4.818 4.340 0.000 0.000 0.280 111 R C -1.207 175.202 176.300 0.182 0.000 1.061 111 R CA -0.365 55.810 56.100 0.125 0.000 0.915 111 R CB 1.925 32.306 30.300 0.135 0.000 1.210 111 R HN 0.025 nan 8.270 nan 0.000 0.442 112 G N 3.430 112.325 108.800 0.158 0.000 2.470 112 G HA2 0.565 4.525 3.960 0.000 0.000 0.320 112 G HA3 0.565 4.525 3.960 0.000 0.000 0.320 112 G C -1.581 173.445 174.900 0.210 0.000 1.245 112 G CA -0.477 44.701 45.100 0.130 0.000 0.935 112 G HN 0.559 nan 8.290 nan 0.000 0.476 113 Y N -0.797 119.559 120.300 0.094 0.000 2.588 113 Y HA 0.809 5.360 4.550 0.000 0.000 0.343 113 Y C -0.759 175.228 175.900 0.144 0.000 1.065 113 Y CA -1.441 56.717 58.100 0.097 0.000 1.038 113 Y CB 1.972 40.481 38.460 0.082 0.000 1.297 113 Y HN 0.491 nan 8.280 nan 0.000 0.467 114 Q N 2.271 122.245 119.800 0.290 0.000 2.280 114 Q HA 0.380 4.721 4.340 0.000 0.000 0.259 114 Q C -2.016 174.238 176.000 0.423 0.000 0.964 114 Q CA -0.543 55.435 55.803 0.292 0.000 0.844 114 Q CB 2.520 31.425 28.738 0.279 0.000 1.334 114 Q HN 1.007 nan 8.270 nan 0.000 0.423 115 Q N 1.342 121.364 119.800 0.371 0.000 2.389 115 Q HA 0.742 5.082 4.340 0.000 0.000 0.277 115 Q C -1.357 174.827 176.000 0.307 0.000 1.082 115 Q CA -0.826 55.184 55.803 0.345 0.000 0.810 115 Q CB 3.123 32.022 28.738 0.268 0.000 1.374 115 Q HN 0.384 nan 8.270 nan 0.000 0.422 116 V N 0.440 120.548 119.914 0.322 0.000 2.841 116 V HA 0.897 5.017 4.120 0.000 0.000 0.310 116 V C -1.110 175.160 176.094 0.293 0.000 1.090 116 V CA -0.762 61.715 62.300 0.294 0.000 0.930 116 V CB 1.845 33.872 31.823 0.340 0.000 1.014 116 V HN 0.857 nan 8.190 nan 0.000 0.425 117 A N 3.074 126.034 122.820 0.233 0.000 2.401 117 A HA 0.865 5.185 4.320 0.000 0.000 0.310 117 A C -1.892 175.833 177.584 0.234 0.000 1.075 117 A CA -0.563 51.619 52.037 0.241 0.000 0.746 117 A CB 1.587 20.689 19.000 0.171 0.000 1.277 117 A HN 0.940 nan 8.150 nan 0.000 0.425 118 Y N 1.270 121.631 120.300 0.102 0.000 2.350 118 Y HA 0.434 4.984 4.550 0.000 0.000 0.338 118 Y C -0.168 175.748 175.900 0.026 0.000 0.961 118 Y CA -0.810 57.302 58.100 0.021 0.000 1.100 118 Y CB 1.191 39.646 38.460 -0.007 0.000 1.179 118 Y HN 0.889 nan 8.280 nan 0.000 0.454 119 D N 4.449 124.547 120.400 -0.503 0.000 2.751 119 D HA -0.192 4.448 4.640 0.000 0.000 0.233 119 D C 1.167 177.382 176.300 -0.141 0.000 1.149 119 D CA 1.954 55.726 54.000 -0.380 0.000 0.682 119 D CB -1.170 39.323 40.800 -0.512 0.000 1.068 119 D HN 1.263 nan 8.370 nan 0.000 0.429 120 G N -0.940 107.831 108.800 -0.049 0.000 2.184 120 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 120 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 120 G C 0.182 175.106 174.900 0.041 0.000 0.975 120 G CA 0.464 45.568 45.100 0.007 0.000 0.642 120 G HN 0.423 nan 8.290 nan 0.000 0.536 121 R N 0.757 121.296 120.500 0.065 0.000 2.589 121 R HA 0.471 4.811 4.340 0.000 0.000 0.293 121 R C -0.610 175.793 176.300 0.171 0.000 0.963 121 R CA -1.269 54.892 56.100 0.102 0.000 0.905 121 R CB 0.563 30.920 30.300 0.094 0.000 1.144 121 R HN 0.126 nan 8.270 nan 0.000 0.459 122 D N 1.694 122.186 120.400 0.153 0.000 2.583 122 D HA -0.135 4.505 4.640 0.000 0.000 0.232 122 D C 0.359 176.811 176.300 0.253 0.000 1.128 122 D CA 0.772 54.883 54.000 0.183 0.000 0.859 122 D CB 0.444 41.323 40.800 0.130 0.000 1.169 122 D HN 0.535 nan 8.370 nan 0.000 0.481 123 Y N 2.915 123.303 120.300 0.146 0.000 2.583 123 Y HA 0.379 4.929 4.550 0.000 0.000 0.270 123 Y C 0.227 176.180 175.900 0.089 0.000 1.113 123 Y CA 0.051 58.236 58.100 0.142 0.000 1.307 123 Y CB 0.671 39.228 38.460 0.161 0.000 1.369 123 Y HN 0.422 nan 8.280 nan 0.000 0.506 124 I N 0.619 121.331 120.570 0.236 0.000 2.913 124 I HA 0.668 4.838 4.170 0.000 0.000 0.302 124 I C -1.813 174.505 176.117 0.335 0.000 1.246 124 I CA -1.073 60.313 61.300 0.144 0.000 1.010 124 I CB 2.168 40.142 38.000 -0.044 0.000 1.259 124 I HN 0.169 nan 8.210 nan 0.000 0.434 125 A N 5.685 128.752 122.820 0.412 0.000 2.520 125 A HA 0.627 4.947 4.320 0.000 0.000 0.298 125 A C -1.734 176.190 177.584 0.567 0.000 1.051 125 A CA -0.524 51.793 52.037 0.467 0.000 0.690 125 A CB 1.616 20.780 19.000 0.274 0.000 1.281 125 A HN 0.612 nan 8.150 nan 0.000 0.402 126 L N 2.327 123.820 121.223 0.449 0.000 2.410 126 L HA 0.237 4.577 4.340 0.000 0.000 0.273 126 L C 0.092 176.942 176.870 -0.033 0.000 1.144 126 L CA 0.038 54.819 54.840 -0.100 0.000 0.863 126 L CB -0.191 41.724 42.059 -0.240 0.000 1.140 126 L HN 0.693 nan 8.230 nan 0.000 0.463 127 N N 3.695 122.327 118.700 -0.113 0.000 2.371 127 N HA 0.010 4.750 4.740 0.000 0.000 0.243 127 N C 0.835 176.318 175.510 -0.044 0.000 1.287 127 N CA -0.153 52.873 53.050 -0.040 0.000 0.911 127 N CB 0.413 38.876 38.487 -0.041 0.000 1.142 127 N HN 0.604 nan 8.380 nan 0.000 0.451 128 E N 0.103 120.298 120.200 -0.008 0.000 2.219 128 E HA -0.223 4.127 4.350 0.000 0.000 0.198 128 E C 0.477 177.065 176.600 -0.020 0.000 0.998 128 E CA 1.179 57.580 56.400 0.001 0.000 0.818 128 E CB -0.084 29.621 29.700 0.008 0.000 0.741 128 E HN 0.584 nan 8.360 nan 0.000 0.477 129 D N 0.725 121.099 120.400 -0.042 0.000 2.371 129 D HA -0.140 4.501 4.640 0.000 0.000 0.221 129 D C 1.010 177.266 176.300 -0.075 0.000 0.986 129 D CA 0.251 54.221 54.000 -0.049 0.000 0.899 129 D CB -0.364 40.407 40.800 -0.048 0.000 0.902 129 D HN 0.218 nan 8.370 nan 0.000 0.530 130 L N -1.768 119.391 121.223 -0.107 0.000 4.179 130 L HA -0.314 4.026 4.340 0.000 0.000 0.418 130 L C 1.021 177.773 176.870 -0.196 0.000 1.168 130 L CA 1.007 55.760 54.840 -0.145 0.000 0.972 130 L CB -1.764 40.250 42.059 -0.075 0.000 2.005 130 L HN 0.170 nan 8.230 nan 0.000 0.935 131 K N -1.196 119.073 120.400 -0.218 0.000 2.511 131 K HA 0.167 4.487 4.320 0.000 0.000 0.206 131 K C 0.828 177.265 176.600 -0.272 0.000 1.333 131 K CA 0.910 57.077 56.287 -0.199 0.000 0.957 131 K CB 1.034 33.477 32.500 -0.095 0.000 1.172 131 K HN 0.466 nan 8.250 nan 0.000 0.547 132 T N -1.973 112.401 114.554 -0.300 0.000 2.930 132 T HA 0.551 4.901 4.350 0.000 0.000 0.290 132 T C -1.170 173.315 174.700 -0.359 0.000 1.052 132 T CA -0.828 61.131 62.100 -0.236 0.000 1.017 132 T CB 1.247 70.086 68.868 -0.049 0.000 1.137 132 T HN 0.089 nan 8.240 nan 0.000 0.511 133 W N 0.292 121.652 121.300 0.101 0.000 2.666 133 W HA 0.548 5.208 4.660 0.001 0.000 0.334 133 W C -0.312 176.247 176.519 0.065 0.000 1.051 133 W CA -0.774 56.641 57.345 0.117 0.000 1.224 133 W CB 2.034 31.587 29.460 0.155 0.000 1.405 133 W HN 0.584 nan 8.180 nan 0.000 0.513 134 T N 2.832 117.569 114.554 0.305 0.000 2.743 134 T HA 0.570 4.921 4.350 0.000 0.000 0.292 134 T C -0.107 174.669 174.700 0.127 0.000 0.972 134 T CA -0.418 61.786 62.100 0.173 0.000 0.967 134 T CB 0.590 69.530 68.868 0.119 0.000 0.926 134 T HN 0.471 nan 8.240 nan 0.000 0.459 135 A N 2.354 125.195 122.820 0.035 0.000 2.274 135 A HA 0.719 5.039 4.320 0.000 0.000 0.309 135 A C 1.342 178.872 177.584 -0.090 0.000 1.226 135 A CA -0.637 51.339 52.037 -0.102 0.000 0.853 135 A CB 0.458 19.355 19.000 -0.171 0.000 1.146 135 A HN 0.943 nan 8.150 nan 0.000 0.518 136 A N 2.181 124.931 122.820 -0.115 0.000 2.067 136 A HA 0.328 4.648 4.320 0.000 0.000 0.217 136 A C 0.647 178.205 177.584 -0.043 0.000 1.156 136 A CA 1.662 53.674 52.037 -0.041 0.000 0.683 136 A CB -0.373 18.638 19.000 0.019 0.000 0.808 136 A HN 0.992 nan 8.150 nan 0.000 0.455 137 D N -4.797 115.538 120.400 -0.107 0.000 2.779 137 D HA 0.241 4.881 4.640 0.000 0.000 0.331 137 D C 0.413 176.619 176.300 -0.156 0.000 1.331 137 D CA -0.607 53.351 54.000 -0.070 0.000 0.866 137 D CB -0.206 40.620 40.800 0.044 0.000 1.409 137 D HN -0.120 nan 8.370 nan 0.000 0.486 138 M N -0.013 119.503 119.600 -0.141 0.000 2.175 138 M HA 0.028 4.508 4.480 0.000 0.000 0.264 138 M C 1.992 178.096 176.300 -0.326 0.000 1.063 138 M CA 1.957 57.136 55.300 -0.201 0.000 1.119 138 M CB -0.339 32.167 32.600 -0.157 0.000 1.377 138 M HN 0.623 nan 8.290 nan 0.000 0.415 139 A N 0.444 123.025 122.820 -0.398 0.000 1.865 139 A HA -0.160 4.160 4.320 0.000 0.000 0.217 139 A C 2.310 179.590 177.584 -0.505 0.000 1.191 139 A CA 2.136 53.843 52.037 -0.550 0.000 0.623 139 A CB -1.179 17.264 19.000 -0.929 0.000 0.826 139 A HN 0.513 nan 8.150 nan 0.000 0.444 140 A N -0.458 121.985 122.820 -0.629 0.000 1.978 140 A HA -0.068 4.253 4.320 0.000 0.000 0.220 140 A C 2.119 179.365 177.584 -0.563 0.000 1.170 140 A CA 1.504 52.963 52.037 -0.964 0.000 0.636 140 A CB -0.644 17.682 19.000 -1.122 0.000 0.810 140 A HN 0.508 nan 8.150 nan 0.000 0.448 141 L N -0.725 120.258 121.223 -0.401 0.000 2.127 141 L HA -0.201 4.139 4.340 0.000 0.000 0.211 141 L C 2.348 179.039 176.870 -0.298 0.000 1.089 141 L CA 1.160 55.829 54.840 -0.285 0.000 0.757 141 L CB -0.558 41.371 42.059 -0.216 0.000 0.899 141 L HN 0.424 nan 8.230 nan 0.000 0.434 142 I N -0.836 119.478 120.570 -0.426 0.000 2.252 142 I HA -0.240 3.930 4.170 0.000 0.000 0.245 142 I C 2.495 178.402 176.117 -0.351 0.000 1.102 142 I CA 1.321 62.353 61.300 -0.447 0.000 1.385 142 I CB -0.545 36.934 38.000 -0.868 0.000 1.064 142 I HN 0.174 nan 8.210 nan 0.000 0.414 143 T N 0.659 114.963 114.554 -0.417 0.000 2.708 143 T HA -0.224 4.126 4.350 0.000 0.000 0.266 143 T C 1.936 176.202 174.700 -0.724 0.000 1.037 143 T CA 1.530 63.289 62.100 -0.569 0.000 1.146 143 T CB -0.179 68.320 68.868 -0.615 0.000 0.865 143 T HN 0.290 nan 8.240 nan 0.000 0.435 144 K N 0.310 120.387 120.400 -0.538 0.000 2.009 144 K HA -0.237 4.083 4.320 0.000 0.000 0.210 144 K C 2.309 178.850 176.600 -0.098 0.000 1.049 144 K CA 1.631 57.717 56.287 -0.335 0.000 0.929 144 K CB -0.340 32.068 32.500 -0.153 0.000 0.714 144 K HN 0.497 nan 8.250 nan 0.000 0.440 145 H N 0.834 119.821 119.070 -0.138 0.000 2.352 145 H HA -0.153 4.403 4.556 0.000 0.000 0.299 145 H C 2.099 177.419 175.328 -0.013 0.000 1.097 145 H CA 2.099 58.115 56.048 -0.052 0.000 1.311 145 H CB 0.087 29.802 29.762 -0.078 0.000 1.377 145 H HN 0.223 nan 8.280 nan 0.000 0.504 146 K N -0.172 120.149 120.400 -0.133 0.000 2.103 146 K HA -0.177 4.143 4.320 0.000 0.000 0.207 146 K C 2.066 178.708 176.600 0.071 0.000 1.048 146 K CA 1.616 57.851 56.287 -0.087 0.000 0.930 146 K CB -0.200 32.289 32.500 -0.018 0.000 0.716 146 K HN 0.266 nan 8.250 nan 0.000 0.444 147 W N 1.697 122.889 121.300 -0.180 0.000 2.453 147 W HA 0.039 4.699 4.660 0.000 0.000 0.289 147 W C 1.932 178.447 176.519 -0.007 0.000 1.215 147 W CA 0.476 57.727 57.345 -0.157 0.000 1.297 147 W CB -0.668 28.525 29.460 -0.444 0.000 1.113 147 W HN 0.221 nan 8.180 nan 0.000 0.551 148 E N -0.095 120.247 120.200 0.236 0.000 2.049 148 E HA -0.263 4.087 4.350 0.000 0.000 0.198 148 E C 2.104 178.742 176.600 0.063 0.000 1.007 148 E CA 1.599 58.114 56.400 0.191 0.000 0.809 148 E CB -0.417 29.372 29.700 0.149 0.000 0.749 148 E HN 0.205 nan 8.360 nan 0.000 0.450 149 Q N -0.422 119.330 119.800 -0.081 0.000 2.181 149 Q HA -0.127 4.213 4.340 0.000 0.000 0.205 149 Q C 1.919 177.910 176.000 -0.016 0.000 0.980 149 Q CA 1.353 57.094 55.803 -0.102 0.000 0.862 149 Q CB -0.069 28.520 28.738 -0.248 0.000 0.905 149 Q HN 0.230 nan 8.270 nan 0.000 0.429 150 A N -0.483 122.352 122.820 0.024 0.000 2.251 150 A HA 0.332 4.652 4.320 0.000 0.000 0.209 150 A C 1.415 179.019 177.584 0.033 0.000 1.187 150 A CA 0.816 52.871 52.037 0.030 0.000 0.823 150 A CB -0.057 18.968 19.000 0.042 0.000 0.846 150 A HN 0.416 nan 8.150 nan 0.000 0.486 151 G N -1.556 107.283 108.800 0.063 0.000 2.153 151 G HA2 -0.128 3.832 3.960 0.000 0.000 0.252 151 G HA3 -0.128 3.832 3.960 0.000 0.000 0.252 151 G C 1.134 176.077 174.900 0.072 0.000 0.994 151 G CA 0.950 46.090 45.100 0.066 0.000 0.698 151 G HN 1.362 nan 8.290 nan 0.000 0.521 152 A N 0.090 122.962 122.820 0.086 0.000 1.908 152 A HA 0.274 4.594 4.320 0.000 0.000 0.218 152 A C 2.866 180.541 177.584 0.152 0.000 1.181 152 A CA 2.695 54.731 52.037 -0.002 0.000 0.627 152 A CB -0.858 17.942 19.000 -0.333 0.000 0.818 152 A HN 1.880 nan 8.150 nan 0.000 0.445 153 A N -0.096 122.925 122.820 0.336 0.000 1.978 153 A HA -0.202 4.118 4.320 0.000 0.000 0.220 153 A C 1.865 179.463 177.584 0.022 0.000 1.170 153 A CA 1.787 53.902 52.037 0.129 0.000 0.636 153 A CB -0.534 18.416 19.000 -0.084 0.000 0.810 153 A HN 0.679 nan 8.150 nan 0.000 0.448 154 E N -0.497 119.727 120.200 0.039 0.000 2.072 154 E HA -0.169 4.181 4.350 0.000 0.000 0.191 154 E C 2.318 178.930 176.600 0.019 0.000 0.985 154 E CA 1.143 57.554 56.400 0.017 0.000 0.801 154 E CB -0.180 29.533 29.700 0.021 0.000 0.750 154 E HN 0.550 nan 8.360 nan 0.000 0.452 155 R N 0.869 121.379 120.500 0.016 0.000 2.075 155 R HA -0.122 4.218 4.340 0.000 0.000 0.232 155 R C 1.952 178.276 176.300 0.040 0.000 1.126 155 R CA 1.348 57.455 56.100 0.012 0.000 0.963 155 R CB -0.185 30.099 30.300 -0.028 0.000 0.858 155 R HN 0.207 nan 8.270 nan 0.000 0.435 156 D N 0.319 120.740 120.400 0.034 0.000 2.092 156 D HA -0.208 4.432 4.640 0.000 0.000 0.193 156 D C 1.909 178.268 176.300 0.099 0.000 0.994 156 D CA 1.208 55.253 54.000 0.075 0.000 0.828 156 D CB -0.162 40.679 40.800 0.068 0.000 0.963 156 D HN 0.165 nan 8.370 nan 0.000 0.450 157 R N 0.754 121.274 120.500 0.034 0.000 2.091 157 R HA -0.132 4.208 4.340 0.000 0.000 0.238 157 R C 2.213 178.534 176.300 0.034 0.000 1.136 157 R CA 1.557 57.666 56.100 0.016 0.000 0.959 157 R CB -0.167 30.122 30.300 -0.017 0.000 0.856 157 R HN 0.089 nan 8.270 nan 0.000 0.437 158 A N 0.109 122.958 122.820 0.048 0.000 1.908 158 A HA -0.241 4.080 4.320 0.000 0.000 0.218 158 A C 2.040 179.668 177.584 0.073 0.000 1.181 158 A CA 1.509 53.575 52.037 0.048 0.000 0.627 158 A CB -0.956 18.073 19.000 0.048 0.000 0.818 158 A HN 0.653 nan 8.150 nan 0.000 0.445 159 Y N 0.470 120.770 120.300 -0.001 0.000 2.145 159 Y HA -0.143 4.408 4.550 0.001 0.000 0.286 159 Y C 1.921 177.838 175.900 0.028 0.000 1.145 159 Y CA 1.906 60.013 58.100 0.012 0.000 1.148 159 Y CB -0.340 38.116 38.460 -0.007 0.000 0.981 159 Y HN 0.201 nan 8.280 nan 0.000 0.507 160 L N -0.032 121.145 121.223 -0.076 0.000 2.093 160 L HA -0.175 4.166 4.340 0.000 0.000 0.208 160 L C 2.206 178.990 176.870 -0.142 0.000 1.085 160 L CA 1.739 56.488 54.840 -0.152 0.000 0.755 160 L CB -0.422 41.641 42.059 0.006 0.000 0.904 160 L HN 0.277 nan 8.230 nan 0.000 0.435 161 E N -0.711 119.439 120.200 -0.083 0.000 2.318 161 E HA -0.011 4.339 4.350 0.000 0.000 0.193 161 E C 1.764 178.322 176.600 -0.070 0.000 0.998 161 E CA 0.546 56.912 56.400 -0.058 0.000 0.859 161 E CB 0.193 29.876 29.700 -0.029 0.000 0.812 161 E HN 0.512 nan 8.360 nan 0.000 0.492 162 G N 0.801 109.548 108.800 -0.088 0.000 2.543 162 G HA2 0.162 4.122 3.960 0.000 0.000 0.221 162 G HA3 0.162 4.122 3.960 0.000 0.000 0.221 162 G C 1.475 176.325 174.900 -0.084 0.000 1.902 162 G CA 0.409 45.470 45.100 -0.065 0.000 0.838 162 G HN 0.226 nan 8.290 nan 0.000 0.650 163 A N -0.250 122.530 122.820 -0.066 0.000 1.917 163 A HA -0.174 4.146 4.320 0.000 0.000 0.219 163 A C 2.552 180.130 177.584 -0.011 0.000 1.182 163 A CA 2.283 54.357 52.037 0.062 0.000 0.633 163 A CB -1.322 17.788 19.000 0.183 0.000 0.819 163 A HN 0.588 nan 8.150 nan 0.000 0.448 164 c N -1.152 117.204 118.600 -0.407 0.000 2.413 164 c HA -0.070 4.501 4.570 0.000 0.000 0.276 164 c C 2.739 176.809 174.090 -0.032 0.000 1.236 164 c CA 1.407 57.571 56.329 -0.275 0.000 1.735 164 c CB -1.333 40.899 42.510 -0.465 0.000 2.031 164 c HN 0.432 nan 8.230 nan 0.000 0.474 165 V N 0.507 120.377 119.914 -0.073 0.000 2.358 165 V HA -0.170 3.950 4.120 0.000 0.000 0.246 165 V C 2.356 178.416 176.094 -0.056 0.000 1.047 165 V CA 2.335 64.613 62.300 -0.037 0.000 1.035 165 V CB -0.763 31.031 31.823 -0.047 0.000 0.658 165 V HN 0.594 nan 8.190 nan 0.000 0.452 166 E N -1.178 118.969 120.200 -0.089 0.000 2.072 166 E HA -0.227 4.123 4.350 0.000 0.000 0.191 166 E C 2.017 178.433 176.600 -0.306 0.000 0.985 166 E CA 1.649 57.929 56.400 -0.199 0.000 0.801 166 E CB -0.188 29.366 29.700 -0.243 0.000 0.750 166 E HN 0.708 nan 8.360 nan 0.000 0.452 167 W N 0.503 121.676 121.300 -0.212 0.000 2.476 167 W HA -0.035 4.625 4.660 0.000 0.000 0.281 167 W C 2.084 178.281 176.519 -0.537 0.000 1.230 167 W CA 0.046 57.134 57.345 -0.428 0.000 1.287 167 W CB -0.222 29.055 29.460 -0.306 0.000 1.108 167 W HN 0.117 nan 8.180 nan 0.000 0.567 168 L N 1.321 122.553 121.223 0.015 0.000 2.013 168 L HA -0.199 4.142 4.340 0.000 0.000 0.212 168 L C 2.511 179.338 176.870 -0.072 0.000 1.073 168 L CA 2.071 56.949 54.840 0.062 0.000 0.753 168 L CB -1.010 41.109 42.059 0.099 0.000 0.890 168 L HN 0.003 nan 8.230 nan 0.000 0.432 169 R N -0.771 119.653 120.500 -0.127 0.000 2.083 169 R HA -0.259 4.081 4.340 0.000 0.000 0.237 169 R C 2.510 178.686 176.300 -0.206 0.000 1.137 169 R CA 1.820 57.823 56.100 -0.163 0.000 0.951 169 R CB -0.307 29.896 30.300 -0.163 0.000 0.851 169 R HN 0.330 nan 8.270 nan 0.000 0.434 170 R N -0.238 120.085 120.500 -0.295 0.000 2.083 170 R HA -0.169 4.171 4.340 0.000 0.000 0.237 170 R C 1.951 178.170 176.300 -0.135 0.000 1.137 170 R CA 1.909 57.837 56.100 -0.288 0.000 0.951 170 R CB -0.866 29.146 30.300 -0.480 0.000 0.851 170 R HN 0.334 nan 8.270 nan 0.000 0.434 171 Y N 0.375 120.661 120.300 -0.023 0.000 2.224 171 Y HA -0.072 4.478 4.550 0.000 0.000 0.289 171 Y C 2.091 177.753 175.900 -0.396 0.000 1.146 171 Y CA 0.900 58.935 58.100 -0.108 0.000 1.182 171 Y CB -0.615 37.759 38.460 -0.142 0.000 0.983 171 Y HN 0.016 nan 8.280 nan 0.000 0.524 172 L N -0.196 120.910 121.223 -0.195 0.000 2.046 172 L HA -0.216 4.124 4.340 0.000 0.000 0.208 172 L C 2.300 178.992 176.870 -0.296 0.000 1.077 172 L CA 1.500 56.148 54.840 -0.319 0.000 0.747 172 L CB -0.524 41.336 42.059 -0.333 0.000 0.896 172 L HN 0.243 nan 8.230 nan 0.000 0.432 173 E N 0.214 120.288 120.200 -0.209 0.000 2.038 173 E HA -0.254 4.096 4.350 0.000 0.000 0.195 173 E C 2.318 178.819 176.600 -0.165 0.000 1.000 173 E CA 1.312 57.615 56.400 -0.162 0.000 0.803 173 E CB -0.290 29.338 29.700 -0.120 0.000 0.750 173 E HN 0.439 nan 8.360 nan 0.000 0.448 174 L N -0.053 121.088 121.223 -0.137 0.000 2.079 174 L HA -0.122 4.219 4.340 0.000 0.000 0.210 174 L C 2.213 178.927 176.870 -0.261 0.000 1.081 174 L CA 1.261 56.068 54.840 -0.054 0.000 0.752 174 L CB -0.276 41.910 42.059 0.211 0.000 0.896 174 L HN 0.210 nan 8.230 nan 0.000 0.433 175 G N -1.882 106.427 108.800 -0.817 0.000 3.453 175 G HA2 -0.061 3.899 3.960 0.000 0.000 0.263 175 G HA3 -0.061 3.899 3.960 0.000 0.000 0.263 175 G C 0.910 175.383 174.900 -0.711 0.000 1.060 175 G CA -0.036 44.206 45.100 -1.430 0.000 0.793 175 G HN 0.239 nan 8.290 nan 0.000 0.532 176 N N 1.717 120.170 118.700 -0.411 0.000 2.037 176 N HA -0.219 4.521 4.740 0.000 0.000 0.196 176 N C 2.421 177.840 175.510 -0.151 0.000 1.034 176 N CA 2.206 55.110 53.050 -0.243 0.000 0.861 176 N CB -0.111 38.281 38.487 -0.158 0.000 1.039 176 N HN 0.224 nan 8.380 nan 0.000 0.427 177 A N -1.325 121.424 122.820 -0.118 0.000 1.940 177 A HA -0.141 4.179 4.320 0.000 0.000 0.219 177 A C 2.292 179.856 177.584 -0.034 0.000 1.176 177 A CA 2.234 54.242 52.037 -0.048 0.000 0.631 177 A CB -0.968 18.019 19.000 -0.021 0.000 0.814 177 A HN 0.488 nan 8.150 nan 0.000 0.446 178 T N -0.358 114.159 114.554 -0.061 0.000 2.953 178 T HA 0.125 4.475 4.350 0.000 0.000 0.247 178 T C 1.816 176.497 174.700 -0.031 0.000 1.029 178 T CA 0.973 63.054 62.100 -0.032 0.000 1.144 178 T CB -0.295 68.621 68.868 0.080 0.000 0.870 178 T HN 0.307 nan 8.240 nan 0.000 0.446 179 L N 0.800 121.997 121.223 -0.043 0.000 2.083 179 L HA 0.059 4.399 4.340 0.000 0.000 0.209 179 L C 1.725 178.730 176.870 0.224 0.000 1.083 179 L CA 1.173 56.067 54.840 0.091 0.000 0.752 179 L CB -0.389 41.628 42.059 -0.070 0.000 0.899 179 L HN 0.220 nan 8.230 nan 0.000 0.433 180 L N -0.178 121.119 121.223 0.122 0.000 2.818 180 L HA 0.177 4.517 4.340 0.000 0.000 0.243 180 L C 1.009 177.994 176.870 0.192 0.000 1.185 180 L CA -0.363 54.581 54.840 0.173 0.000 0.988 180 L CB -0.315 41.798 42.059 0.090 0.000 1.292 180 L HN 0.291 nan 8.230 nan 0.000 0.519 181 R N 0.619 121.242 120.500 0.204 0.000 2.726 181 R HA 0.343 4.684 4.340 0.000 0.000 0.272 181 R C -0.128 176.381 176.300 0.349 0.000 1.097 181 R CA -0.094 56.123 56.100 0.195 0.000 1.198 181 R CB 0.249 30.608 30.300 0.099 0.000 1.114 181 R HN 0.026 nan 8.270 nan 0.000 0.550 182 T N -1.272 113.458 114.554 0.292 0.000 2.861 182 T HA 0.319 4.669 4.350 0.000 0.000 0.287 182 T C -1.104 173.787 174.700 0.319 0.000 1.003 182 T CA -1.110 61.216 62.100 0.377 0.000 0.977 182 T CB 1.734 70.777 68.868 0.291 0.000 0.996 182 T HN 0.551 nan 8.240 nan 0.000 0.448 183 D N 2.832 123.457 120.400 0.375 0.000 2.303 183 D HA 0.380 5.020 4.640 0.000 0.000 0.236 183 D C 0.306 176.729 176.300 0.205 0.000 1.068 183 D CA -0.283 53.865 54.000 0.246 0.000 0.830 183 D CB 1.859 42.789 40.800 0.217 0.000 1.109 183 D HN 0.769 nan 8.370 nan 0.000 0.496 184 S N 2.266 118.049 115.700 0.139 0.000 2.576 184 S HA 0.379 4.849 4.470 0.000 0.000 0.276 184 S C -2.321 172.297 174.600 0.030 0.000 1.339 184 S CA -1.127 57.108 58.200 0.059 0.000 1.039 184 S CB 0.895 64.146 63.200 0.085 0.000 0.902 184 S HN 0.214 nan 8.310 nan 0.000 0.516 185 P HA 0.223 nan 4.420 nan 0.000 0.271 185 P C -0.997 176.363 177.300 0.101 0.000 1.216 185 P CA -0.396 62.755 63.100 0.084 0.000 0.771 185 P CB 0.395 32.036 31.700 -0.099 0.000 0.864 186 K N 1.817 122.315 120.400 0.163 0.000 2.248 186 K HA 0.596 4.916 4.320 0.000 0.000 0.281 186 K C -0.045 176.681 176.600 0.210 0.000 1.054 186 K CA -0.500 55.876 56.287 0.149 0.000 0.903 186 K CB 1.146 33.728 32.500 0.137 0.000 1.077 186 K HN 0.478 nan 8.250 nan 0.000 0.474 187 A N 3.733 126.657 122.820 0.173 0.000 2.350 187 A HA 0.582 4.902 4.320 0.000 0.000 0.324 187 A C -0.955 176.781 177.584 0.253 0.000 1.118 187 A CA -0.672 51.473 52.037 0.180 0.000 0.783 187 A CB 0.718 19.753 19.000 0.060 0.000 1.236 187 A HN 0.929 nan 8.150 nan 0.000 0.457 188 H N -0.900 118.285 119.070 0.192 0.000 2.990 188 H HA 0.723 5.279 4.556 0.000 0.000 0.336 188 H C -2.052 173.464 175.328 0.314 0.000 1.306 188 H CA -0.967 55.189 56.048 0.181 0.000 1.118 188 H CB 0.893 30.727 29.762 0.120 0.000 1.856 188 H HN 0.439 nan 8.280 nan 0.000 0.538 189 V N 1.692 121.831 119.914 0.374 0.000 2.555 189 V HA 0.430 4.550 4.120 0.000 0.000 0.302 189 V C 0.362 176.804 176.094 0.580 0.000 1.038 189 V CA -0.329 62.244 62.300 0.454 0.000 0.887 189 V CB 1.640 33.789 31.823 0.545 0.000 0.991 189 V HN 1.045 nan 8.190 nan 0.000 0.434 190 T N 0.252 115.072 114.554 0.442 0.000 2.940 190 T HA 0.554 4.904 4.350 0.000 0.000 0.288 190 T C -0.754 173.766 174.700 -0.299 0.000 1.033 190 T CA -0.637 61.577 62.100 0.190 0.000 1.033 190 T CB 1.858 70.870 68.868 0.240 0.000 1.079 190 T HN 0.726 nan 8.240 nan 0.000 0.496 191 H N 1.145 119.659 119.070 -0.927 0.000 2.547 191 H HA 0.360 4.916 4.556 0.000 0.000 0.342 191 H C -1.168 173.544 175.328 -1.025 0.000 1.048 191 H CA -0.539 54.841 56.048 -1.113 0.000 1.204 191 H CB 1.099 29.796 29.762 -1.774 0.000 1.493 191 H HN 0.785 nan 8.280 nan 0.000 0.511 192 H N 2.946 121.766 119.070 -0.417 0.000 2.782 192 H HA 0.172 4.728 4.556 0.000 0.000 0.347 192 H C -0.357 174.815 175.328 -0.260 0.000 1.038 192 H CA -0.760 55.160 56.048 -0.214 0.000 1.255 192 H CB 1.740 31.399 29.762 -0.171 0.000 1.623 192 H HN 0.463 nan 8.280 nan 0.000 0.525 193 S N 3.201 118.887 115.700 -0.024 0.000 2.531 193 S HA 0.226 4.696 4.470 0.000 0.000 0.279 193 S C 0.577 175.144 174.600 -0.054 0.000 1.305 193 S CA -0.378 57.792 58.200 -0.051 0.000 1.058 193 S CB 0.522 63.728 63.200 0.010 0.000 0.899 193 S HN 0.397 nan 8.310 nan 0.000 0.493 194 R N 2.852 123.301 120.500 -0.084 0.000 2.439 194 R HA 0.359 4.699 4.340 0.000 0.000 0.310 194 R C -2.833 173.433 176.300 -0.056 0.000 0.955 194 R CA -2.208 53.849 56.100 -0.071 0.000 0.853 194 R CB 1.089 31.332 30.300 -0.095 0.000 1.171 194 R HN 0.367 nan 8.270 nan 0.000 0.449 195 P HA -0.226 nan 4.420 nan 0.000 0.271 195 P C -0.191 177.088 177.300 -0.034 0.000 1.164 195 P CA 0.767 63.849 63.100 -0.030 0.000 0.758 195 P CB 0.363 32.048 31.700 -0.025 0.000 0.769 196 K N 0.689 121.073 120.400 -0.026 0.000 3.395 196 K HA -0.164 4.156 4.320 0.000 0.000 0.293 196 K C -0.494 176.089 176.600 -0.028 0.000 1.344 196 K CA 0.741 57.014 56.287 -0.025 0.000 0.864 196 K CB -1.492 30.991 32.500 -0.028 0.000 1.483 196 K HN 0.580 nan 8.250 nan 0.000 0.497 197 D N -0.437 119.946 120.400 -0.028 0.000 2.746 197 D HA -0.168 4.472 4.640 0.000 0.000 0.236 197 D C -0.550 175.721 176.300 -0.049 0.000 1.129 197 D CA 1.286 55.270 54.000 -0.028 0.000 0.691 197 D CB -0.300 40.491 40.800 -0.015 0.000 1.077 197 D HN 0.235 nan 8.370 nan 0.000 0.432 198 K N -0.366 119.991 120.400 -0.072 0.000 2.267 198 K HA 0.769 5.090 4.320 0.000 0.000 0.246 198 K C -0.099 176.401 176.600 -0.167 0.000 0.954 198 K CA -0.902 55.317 56.287 -0.114 0.000 0.824 198 K CB 2.698 35.134 32.500 -0.108 0.000 1.167 198 K HN -0.071 nan 8.250 nan 0.000 0.431 199 V N 1.298 121.059 119.914 -0.254 0.000 2.638 199 V HA 0.320 4.441 4.120 0.000 0.000 0.306 199 V C -0.606 175.231 176.094 -0.428 0.000 1.052 199 V CA -0.759 61.303 62.300 -0.396 0.000 0.885 199 V CB 2.307 33.809 31.823 -0.536 0.000 0.999 199 V HN 0.733 nan 8.190 nan 0.000 0.424 200 T N 6.566 120.889 114.554 -0.385 0.000 2.767 200 T HA 0.597 4.948 4.350 0.000 0.000 0.288 200 T C -0.311 174.159 174.700 -0.383 0.000 0.963 200 T CA -0.151 61.747 62.100 -0.336 0.000 1.019 200 T CB 0.449 69.196 68.868 -0.201 0.000 0.923 200 T HN 0.337 nan 8.240 nan 0.000 0.468 201 L N 3.867 124.804 121.223 -0.478 0.000 2.296 201 L HA 0.586 4.926 4.340 0.000 0.000 0.286 201 L C 0.374 177.163 176.870 -0.135 0.000 1.023 201 L CA -0.772 53.832 54.840 -0.393 0.000 0.812 201 L CB 1.385 43.032 42.059 -0.688 0.000 1.223 201 L HN 0.418 nan 8.230 nan 0.000 0.421 202 R N 2.798 123.374 120.500 0.127 0.000 2.393 202 R HA 0.420 4.761 4.340 0.000 0.000 0.315 202 R C -1.212 175.271 176.300 0.304 0.000 0.952 202 R CA -0.417 55.750 56.100 0.112 0.000 0.842 202 R CB 1.518 31.692 30.300 -0.210 0.000 1.163 202 R HN 0.707 nan 8.270 nan 0.000 0.450 203 c N 6.798 125.623 118.600 0.374 0.000 2.265 203 c HA 0.555 5.125 4.570 0.000 0.000 0.332 203 c C -0.990 173.131 174.090 0.052 0.000 1.248 203 c CA -0.625 55.797 56.329 0.155 0.000 1.727 203 c CB -0.704 41.687 42.510 -0.198 0.000 2.348 203 c HN 0.883 nan 8.230 nan 0.000 0.519 204 W N 4.212 125.466 121.300 -0.076 0.000 2.570 204 W HA 0.646 5.306 4.660 0.000 0.000 0.337 204 W C -0.041 176.496 176.519 0.032 0.000 1.067 204 W CA -0.369 56.974 57.345 -0.004 0.000 1.229 204 W CB 1.556 30.836 29.460 -0.300 0.000 1.355 204 W HN 0.908 nan 8.180 nan 0.000 0.555 205 A N 3.804 126.876 122.820 0.420 0.000 2.356 205 A HA 0.923 5.243 4.320 0.000 0.000 0.310 205 A C -1.493 176.442 177.584 0.585 0.000 1.075 205 A CA -0.594 51.663 52.037 0.366 0.000 0.746 205 A CB 0.804 19.877 19.000 0.122 0.000 1.221 205 A HN 0.684 nan 8.150 nan 0.000 0.443 206 L N 0.948 122.476 121.223 0.509 0.000 2.376 206 L HA 0.735 5.075 4.340 0.000 0.000 0.258 206 L C 1.113 178.167 176.870 0.305 0.000 1.013 206 L CA -0.251 54.833 54.840 0.407 0.000 0.822 206 L CB 2.202 44.449 42.059 0.313 0.000 1.388 206 L HN 1.357 nan 8.230 nan 0.000 0.413 207 G N 1.228 110.094 108.800 0.110 0.000 2.160 207 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 207 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 207 G C -0.281 174.681 174.900 0.104 0.000 1.008 207 G CA 0.628 45.764 45.100 0.060 0.000 0.724 207 G HN 0.548 nan 8.290 nan 0.000 0.514 208 F N -1.136 118.883 119.950 0.116 0.000 2.399 208 F HA 0.860 5.387 4.527 0.000 0.000 0.328 208 F C -0.181 175.816 175.800 0.328 0.000 1.084 208 F CA -2.518 55.518 58.000 0.060 0.000 1.053 208 F CB 1.152 40.006 39.000 -0.243 0.000 1.209 208 F HN 0.236 nan 8.300 nan 0.000 0.502 209 Y N 2.440 122.977 120.300 0.395 0.000 2.482 209 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 209 Y C -3.041 173.167 175.900 0.513 0.000 1.091 209 Y CA -2.528 55.852 58.100 0.466 0.000 1.027 209 Y CB 2.306 40.955 38.460 0.314 0.000 1.306 209 Y HN 0.472 nan 8.280 nan 0.000 0.446 210 P HA 0.244 nan 4.420 nan 0.000 0.277 210 P C -0.069 177.234 177.300 0.006 0.000 1.276 210 P CA 0.500 63.208 63.100 -0.654 0.000 0.788 210 P CB 0.745 32.074 31.700 -0.618 0.000 1.114 211 A N -0.937 121.662 122.820 -0.368 0.000 2.015 211 A HA -0.094 4.226 4.320 0.000 0.000 0.219 211 A C 0.865 178.458 177.584 0.015 0.000 1.163 211 A CA 1.213 52.946 52.037 -0.507 0.000 0.646 211 A CB -1.160 17.080 19.000 -1.267 0.000 0.806 211 A HN 0.470 nan 8.150 nan 0.000 0.448 212 D N -0.254 120.109 120.400 -0.062 0.000 2.425 212 D HA 0.412 5.052 4.640 0.000 0.000 0.247 212 D C -0.554 175.741 176.300 -0.009 0.000 1.147 212 D CA 0.859 54.825 54.000 -0.056 0.000 0.879 212 D CB 0.961 41.688 40.800 -0.121 0.000 1.179 212 D HN 0.386 nan 8.370 nan 0.000 0.456 213 I N 0.425 120.974 120.570 -0.036 0.000 2.897 213 I HA 0.151 4.321 4.170 0.000 0.000 0.299 213 I C -1.449 174.638 176.117 -0.050 0.000 1.527 213 I CA -0.301 60.955 61.300 -0.073 0.000 0.979 213 I CB 2.367 40.145 38.000 -0.369 0.000 1.360 213 I HN 0.169 nan 8.210 nan 0.000 0.495 214 T N 6.053 120.610 114.554 0.006 0.000 2.886 214 T HA 0.610 4.960 4.350 0.000 0.000 0.292 214 T C -0.989 173.786 174.700 0.125 0.000 1.012 214 T CA -0.500 61.626 62.100 0.044 0.000 0.982 214 T CB 1.639 70.506 68.868 -0.002 0.000 1.018 214 T HN 0.303 nan 8.240 nan 0.000 0.451 215 L N 3.172 124.439 121.223 0.073 0.000 2.365 215 L HA 0.813 5.153 4.340 0.000 0.000 0.273 215 L C 0.254 177.176 176.870 0.086 0.000 1.000 215 L CA -0.841 54.030 54.840 0.052 0.000 0.819 215 L CB 2.203 44.263 42.059 0.003 0.000 1.284 215 L HN 0.854 nan 8.230 nan 0.000 0.418 216 T N -2.300 112.306 114.554 0.086 0.000 2.864 216 T HA 0.578 4.928 4.350 0.000 0.000 0.299 216 T C -1.561 173.184 174.700 0.075 0.000 1.166 216 T CA -0.731 61.452 62.100 0.138 0.000 1.007 216 T CB 1.661 70.643 68.868 0.191 0.000 1.219 216 T HN 0.436 nan 8.240 nan 0.000 0.506 217 W N 0.695 122.115 121.300 0.200 0.000 2.632 217 W HA 0.629 5.290 4.660 0.000 0.000 0.328 217 W C -0.068 176.587 176.519 0.227 0.000 1.044 217 W CA -0.558 56.927 57.345 0.234 0.000 1.225 217 W CB 2.203 31.778 29.460 0.193 0.000 1.396 217 W HN 0.704 nan 8.180 nan 0.000 0.499 218 Q N 2.493 122.617 119.800 0.541 0.000 2.377 218 Q HA 0.662 5.002 4.340 0.000 0.000 0.271 218 Q C -1.590 174.566 176.000 0.259 0.000 1.077 218 Q CA -1.389 54.609 55.803 0.325 0.000 0.820 218 Q CB 2.909 31.788 28.738 0.234 0.000 1.347 218 Q HN 0.377 nan 8.270 nan 0.000 0.444 219 L N 2.633 123.900 121.223 0.074 0.000 2.406 219 L HA 0.459 4.799 4.340 0.000 0.000 0.272 219 L C -0.987 175.838 176.870 -0.075 0.000 0.980 219 L CA -0.100 54.645 54.840 -0.158 0.000 0.831 219 L CB 1.406 43.260 42.059 -0.343 0.000 1.253 219 L HN 0.622 nan 8.230 nan 0.000 0.406 220 N N 4.249 122.907 118.700 -0.069 0.000 2.727 220 N HA -0.214 4.526 4.740 0.000 0.000 0.249 220 N C 0.978 176.486 175.510 -0.003 0.000 1.048 220 N CA 1.467 54.499 53.050 -0.030 0.000 0.714 220 N CB -1.268 37.195 38.487 -0.041 0.000 0.959 220 N HN 1.338 nan 8.380 nan 0.000 0.544 221 G N -0.927 107.884 108.800 0.017 0.000 2.225 221 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 221 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 221 G C -0.186 174.716 174.900 0.002 0.000 0.988 221 G CA 0.673 45.780 45.100 0.012 0.000 0.625 221 G HN 0.830 nan 8.290 nan 0.000 0.527 222 E N 1.009 121.217 120.200 0.013 0.000 2.204 222 E HA 0.608 4.958 4.350 0.000 0.000 0.276 222 E C -0.385 176.245 176.600 0.050 0.000 0.974 222 E CA -0.906 55.505 56.400 0.018 0.000 0.815 222 E CB 1.412 31.121 29.700 0.015 0.000 1.119 222 E HN 0.442 nan 8.360 nan 0.000 0.393 223 E N 2.687 122.915 120.200 0.046 0.000 2.360 223 E HA 0.106 4.456 4.350 0.000 0.000 0.269 223 E C -0.263 176.403 176.600 0.109 0.000 1.022 223 E CA -0.225 56.228 56.400 0.089 0.000 0.887 223 E CB 0.876 30.609 29.700 0.055 0.000 0.990 223 E HN 0.409 nan 8.360 nan 0.000 0.426 224 L N 3.748 125.074 121.223 0.172 0.000 2.385 224 L HA 0.011 4.351 4.340 0.000 0.000 0.281 224 L C 1.868 178.809 176.870 0.118 0.000 1.106 224 L CA -0.213 54.718 54.840 0.151 0.000 0.856 224 L CB 0.209 42.386 42.059 0.197 0.000 1.186 224 L HN 0.772 nan 8.230 nan 0.000 0.453 225 T N 1.323 115.922 114.554 0.076 0.000 2.559 225 T HA -0.086 4.264 4.350 0.000 0.000 0.251 225 T C 0.936 175.667 174.700 0.052 0.000 1.122 225 T CA 0.731 62.863 62.100 0.054 0.000 1.231 225 T CB 0.261 69.149 68.868 0.034 0.000 0.881 225 T HN 0.469 nan 8.240 nan 0.000 0.397 226 Q N 0.318 120.142 119.800 0.039 0.000 2.169 226 Q HA 0.267 4.607 4.340 0.000 0.000 0.234 226 Q C 0.103 176.122 176.000 0.031 0.000 0.980 226 Q CA 0.451 56.272 55.803 0.030 0.000 0.941 226 Q CB 1.394 30.143 28.738 0.018 0.000 1.199 226 Q HN 0.769 nan 8.270 nan 0.000 0.496 227 D N -0.879 119.531 120.400 0.017 0.000 2.075 227 D HA -0.187 4.454 4.640 0.000 0.000 0.168 227 D C -0.345 175.952 176.300 -0.005 0.000 1.113 227 D CA 1.102 55.101 54.000 -0.001 0.000 1.082 227 D CB -0.822 39.981 40.800 0.005 0.000 1.171 227 D HN 0.545 nan 8.370 nan 0.000 0.531 228 M N 1.989 121.609 119.600 0.033 0.000 2.157 228 M HA 0.342 4.822 4.480 0.000 0.000 0.354 228 M C -0.239 176.107 176.300 0.075 0.000 1.170 228 M CA -0.390 54.950 55.300 0.066 0.000 1.060 228 M CB 1.389 34.073 32.600 0.141 0.000 1.615 228 M HN 0.089 nan 8.290 nan 0.000 0.460 229 E N 4.191 124.454 120.200 0.105 0.000 2.249 229 E HA 0.473 4.823 4.350 0.000 0.000 0.280 229 E C -1.994 174.679 176.600 0.121 0.000 1.016 229 E CA -0.724 55.746 56.400 0.118 0.000 0.830 229 E CB 1.356 31.167 29.700 0.186 0.000 1.081 229 E HN 0.694 nan 8.360 nan 0.000 0.395 230 L N 6.004 127.197 121.223 -0.049 0.000 2.482 230 L HA 0.295 4.636 4.340 0.000 0.000 0.269 230 L C -1.067 175.582 176.870 -0.369 0.000 0.967 230 L CA -0.818 53.922 54.840 -0.167 0.000 0.851 230 L CB 1.649 43.669 42.059 -0.065 0.000 1.242 230 L HN 0.454 nan 8.230 nan 0.000 0.404 231 V N 1.124 120.601 119.914 -0.727 0.000 2.953 231 V HA 0.560 4.680 4.120 0.000 0.000 0.304 231 V C 0.421 176.305 176.094 -0.351 0.000 1.073 231 V CA -0.776 61.139 62.300 -0.641 0.000 1.064 231 V CB 0.917 32.151 31.823 -0.982 0.000 1.047 231 V HN 0.715 nan 8.190 nan 0.000 0.478 232 E N 1.646 121.712 120.200 -0.223 0.000 2.413 232 E HA 0.131 4.481 4.350 0.000 0.000 0.263 232 E C 0.341 176.894 176.600 -0.078 0.000 1.015 232 E CA 0.203 56.533 56.400 -0.116 0.000 0.916 232 E CB 0.643 30.301 29.700 -0.070 0.000 0.947 232 E HN 0.872 nan 8.360 nan 0.000 0.440 233 T N 4.216 118.763 114.554 -0.011 0.000 2.908 233 T HA 0.079 4.429 4.350 0.000 0.000 0.301 233 T C 0.653 175.425 174.700 0.121 0.000 1.019 233 T CA 0.366 62.519 62.100 0.088 0.000 1.152 233 T CB 0.126 69.060 68.868 0.110 0.000 0.966 233 T HN 0.366 nan 8.240 nan 0.000 0.540 234 R N 3.021 123.634 120.500 0.188 0.000 2.725 234 R HA 0.566 4.906 4.340 0.000 0.000 0.277 234 R C -3.331 173.104 176.300 0.225 0.000 0.987 234 R CA -2.469 53.742 56.100 0.185 0.000 0.901 234 R CB 1.548 31.906 30.300 0.098 0.000 1.207 234 R HN 0.266 nan 8.270 nan 0.000 0.463 235 P HA 0.103 nan 4.420 nan 0.000 0.280 235 P C 0.020 177.240 177.300 -0.133 0.000 1.244 235 P CA -0.189 62.824 63.100 -0.145 0.000 0.784 235 P CB 1.684 33.315 31.700 -0.115 0.000 0.913 236 A N 3.201 125.884 122.820 -0.228 0.000 2.066 236 A HA 0.245 4.565 4.320 0.000 0.000 0.218 236 A C 1.698 179.215 177.584 -0.112 0.000 1.157 236 A CA 1.483 53.447 52.037 -0.122 0.000 0.670 236 A CB -1.251 17.673 19.000 -0.127 0.000 0.804 236 A HN 0.697 nan 8.150 nan 0.000 0.453 237 G N -0.101 108.600 108.800 -0.164 0.000 2.213 237 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 237 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 237 G C 0.358 175.190 174.900 -0.114 0.000 0.992 237 G CA 0.778 45.811 45.100 -0.112 0.000 0.632 237 G HN 0.823 nan 8.290 nan 0.000 0.511 238 D N -0.105 120.212 120.400 -0.137 0.000 2.402 238 D HA 0.453 5.093 4.640 0.000 0.000 0.216 238 D C 1.686 177.905 176.300 -0.135 0.000 1.128 238 D CA 0.575 54.509 54.000 -0.109 0.000 0.833 238 D CB -0.215 40.536 40.800 -0.082 0.000 0.971 238 D HN 1.583 nan 8.370 nan 0.000 0.503 239 G N -0.056 108.621 108.800 -0.206 0.000 2.213 239 G HA2 -0.250 3.711 3.960 0.000 0.000 0.226 239 G HA3 -0.250 3.711 3.960 0.000 0.000 0.226 239 G C 0.546 175.278 174.900 -0.280 0.000 0.992 239 G CA 0.334 45.312 45.100 -0.202 0.000 0.632 239 G HN 0.799 nan 8.290 nan 0.000 0.511 240 T N -1.504 112.843 114.554 -0.344 0.000 2.910 240 T HA 0.826 5.177 4.350 0.000 0.000 0.279 240 T C -0.173 174.064 174.700 -0.771 0.000 0.989 240 T CA -0.690 61.215 62.100 -0.326 0.000 0.968 240 T CB 2.154 70.940 68.868 -0.137 0.000 1.135 240 T HN 0.469 nan 8.240 nan 0.000 0.562 241 F N -0.552 119.114 119.950 -0.473 0.000 2.640 241 F HA 0.614 5.141 4.527 0.000 0.000 0.324 241 F C 0.152 175.459 175.800 -0.822 0.000 1.077 241 F CA -1.009 56.618 58.000 -0.622 0.000 0.965 241 F CB 2.451 41.044 39.000 -0.678 0.000 1.351 241 F HN 0.586 nan 8.300 nan 0.000 0.487 242 Q N 0.939 120.688 119.800 -0.086 0.000 2.456 242 Q HA 0.648 4.988 4.340 0.000 0.000 0.283 242 Q C -1.509 174.741 176.000 0.417 0.000 1.084 242 Q CA -1.327 54.630 55.803 0.257 0.000 0.801 242 Q CB 3.854 32.764 28.738 0.286 0.000 1.434 242 Q HN 0.517 nan 8.270 nan 0.000 0.419 243 K N 1.322 122.004 120.400 0.470 0.000 2.578 243 K HA 0.471 4.791 4.320 0.000 0.000 0.269 243 K C -1.959 174.726 176.600 0.141 0.000 0.941 243 K CA -0.576 55.830 56.287 0.199 0.000 0.847 243 K CB 1.919 34.554 32.500 0.226 0.000 1.397 243 K HN 0.757 nan 8.250 nan 0.000 0.422 244 W N 0.893 122.121 121.300 -0.118 0.000 3.029 244 W HA 0.833 5.493 4.660 0.000 0.000 0.339 244 W C -1.848 174.576 176.519 -0.159 0.000 1.198 244 W CA -1.142 56.035 57.345 -0.279 0.000 1.148 244 W CB 1.354 30.305 29.460 -0.848 0.000 1.451 244 W HN 0.674 nan 8.180 nan 0.000 0.564 245 A N 1.924 125.003 122.820 0.432 0.000 2.422 245 A HA 0.724 5.044 4.320 0.000 0.000 0.302 245 A C -0.800 177.164 177.584 0.634 0.000 1.041 245 A CA -0.477 51.841 52.037 0.468 0.000 0.708 245 A CB 1.624 20.806 19.000 0.303 0.000 1.257 245 A HN 0.867 nan 8.150 nan 0.000 0.414 246 S N 0.367 116.359 115.700 0.486 0.000 2.599 246 S HA 0.890 5.361 4.470 0.000 0.000 0.294 246 S C -0.392 174.141 174.600 -0.111 0.000 1.094 246 S CA -0.158 58.142 58.200 0.166 0.000 0.931 246 S CB 1.378 64.560 63.200 -0.029 0.000 1.093 246 S HN 2.055 nan 8.310 nan 0.000 0.488 247 V N -1.308 118.305 119.914 -0.502 0.000 3.078 247 V HA 0.876 4.996 4.120 0.000 0.000 0.311 247 V C -0.821 174.975 176.094 -0.497 0.000 1.138 247 V CA -0.955 61.051 62.300 -0.490 0.000 1.007 247 V CB 1.372 32.786 31.823 -0.683 0.000 1.045 247 V HN 0.821 nan 8.190 nan 0.000 0.432 248 V N 3.083 122.782 119.914 -0.359 0.000 2.435 248 V HA 0.827 4.948 4.120 0.000 0.000 0.290 248 V C 0.127 176.002 176.094 -0.365 0.000 1.030 248 V CA 0.041 62.143 62.300 -0.330 0.000 0.881 248 V CB 1.327 33.027 31.823 -0.204 0.000 0.983 248 V HN 1.314 nan 8.190 nan 0.000 0.445 249 V N 3.089 122.757 119.914 -0.410 0.000 3.159 249 V HA 0.764 4.885 4.120 0.000 0.000 0.308 249 V C -3.018 172.935 176.094 -0.234 0.000 1.190 249 V CA -2.864 59.191 62.300 -0.407 0.000 1.037 249 V CB 2.507 33.807 31.823 -0.871 0.000 1.060 249 V HN 0.633 nan 8.190 nan 0.000 0.437 250 P HA 0.250 nan 4.420 nan 0.000 0.267 250 P C -0.295 176.980 177.300 -0.041 0.000 1.209 250 P CA -0.061 63.013 63.100 -0.044 0.000 0.763 250 P CB 0.363 32.076 31.700 0.022 0.000 0.816 251 L N 3.816 125.013 121.223 -0.043 0.000 2.615 251 L HA 0.163 4.503 4.340 0.000 0.000 0.284 251 L C 1.476 178.363 176.870 0.029 0.000 1.237 251 L CA 2.195 57.027 54.840 -0.013 0.000 0.905 251 L CB -1.041 41.015 42.059 -0.004 0.000 1.149 251 L HN 0.809 nan 8.230 nan 0.000 0.499 252 G N 3.021 111.859 108.800 0.063 0.000 2.217 252 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 252 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 252 G C 0.887 175.851 174.900 0.106 0.000 0.990 252 G CA 0.372 45.522 45.100 0.084 0.000 0.627 252 G HN 0.577 nan 8.290 nan 0.000 0.522 253 K N 0.290 120.759 120.400 0.115 0.000 2.387 253 K HA 0.294 4.614 4.320 0.000 0.000 0.203 253 K C 1.629 178.397 176.600 0.279 0.000 1.030 253 K CA 0.495 56.890 56.287 0.180 0.000 1.099 253 K CB 0.525 33.147 32.500 0.202 0.000 0.863 253 K HN 0.413 nan 8.250 nan 0.000 0.529 254 E N 1.740 122.062 120.200 0.204 0.000 2.169 254 E HA -0.245 4.105 4.350 0.000 0.000 0.202 254 E C 1.820 178.657 176.600 0.396 0.000 1.016 254 E CA 1.661 58.199 56.400 0.230 0.000 0.817 254 E CB -0.050 29.799 29.700 0.248 0.000 0.736 254 E HN 0.315 nan 8.360 nan 0.000 0.462 255 Q N 0.408 120.404 119.800 0.326 0.000 2.472 255 Q HA -0.038 4.302 4.340 0.000 0.000 0.208 255 Q C 0.502 176.639 176.000 0.227 0.000 0.958 255 Q CA 0.810 56.780 55.803 0.279 0.000 0.932 255 Q CB -0.023 28.833 28.738 0.197 0.000 1.007 255 Q HN 0.253 nan 8.270 nan 0.000 0.508 256 N N -0.010 118.817 118.700 0.212 0.000 2.412 256 N HA 0.029 4.769 4.740 0.000 0.000 0.184 256 N C -0.635 174.846 175.510 -0.049 0.000 1.101 256 N CA 0.278 53.346 53.050 0.030 0.000 0.881 256 N CB 0.050 38.472 38.487 -0.109 0.000 0.969 256 N HN 0.255 nan 8.380 nan 0.000 0.459 257 Y N 0.383 120.803 120.300 0.201 0.000 2.342 257 Y HA 0.381 4.931 4.550 0.000 0.000 0.334 257 Y C 0.834 176.995 175.900 0.435 0.000 1.067 257 Y CA -1.032 57.255 58.100 0.312 0.000 1.128 257 Y CB 1.382 39.983 38.460 0.236 0.000 1.200 257 Y HN -0.187 nan 8.280 nan 0.000 0.464 258 T N -0.864 114.028 114.554 0.563 0.000 2.876 258 T HA 0.499 4.850 4.350 0.000 0.000 0.289 258 T C -0.867 173.813 174.700 -0.033 0.000 1.014 258 T CA -0.862 61.380 62.100 0.238 0.000 0.986 258 T CB 1.196 70.102 68.868 0.063 0.000 1.021 258 T HN 0.794 nan 8.240 nan 0.000 0.458 259 c N 3.650 121.886 118.600 -0.607 0.000 2.358 259 c HA 0.653 5.223 4.570 0.000 0.000 0.342 259 c C -0.474 173.195 174.090 -0.701 0.000 1.234 259 c CA -0.298 55.459 56.329 -0.954 0.000 1.969 259 c CB -0.440 41.340 42.510 -1.218 0.000 2.346 259 c HN 1.008 nan 8.230 nan 0.000 0.525 260 H N 3.497 122.368 119.070 -0.332 0.000 2.589 260 H HA 0.560 5.116 4.556 0.000 0.000 0.351 260 H C -1.008 174.127 175.328 -0.322 0.000 1.074 260 H CA -0.359 55.513 56.048 -0.293 0.000 1.203 260 H CB 1.952 31.604 29.762 -0.184 0.000 1.558 260 H HN 0.506 nan 8.280 nan 0.000 0.522 261 V N 4.203 123.910 119.914 -0.345 0.000 2.487 261 V HA 0.233 4.353 4.120 0.000 0.000 0.298 261 V C -1.072 174.814 176.094 -0.345 0.000 1.028 261 V CA -0.782 61.374 62.300 -0.240 0.000 0.860 261 V CB 1.238 32.958 31.823 -0.172 0.000 0.991 261 V HN 0.601 nan 8.190 nan 0.000 0.427 262 Y N 3.795 124.077 120.300 -0.030 0.000 2.328 262 Y HA 0.672 5.222 4.550 0.000 0.000 0.336 262 Y C 0.065 175.968 175.900 0.004 0.000 0.960 262 Y CA -0.398 57.694 58.100 -0.012 0.000 1.134 262 Y CB 1.316 39.758 38.460 -0.030 0.000 1.166 262 Y HN 0.685 nan 8.280 nan 0.000 0.464 263 H N 2.148 121.231 119.070 0.021 0.000 3.046 263 H HA 0.212 4.768 4.556 0.000 0.000 0.363 263 H C -0.111 175.224 175.328 0.012 0.000 1.203 263 H CA -0.603 55.431 56.048 -0.024 0.000 1.169 263 H CB 2.052 31.762 29.762 -0.087 0.000 1.851 263 H HN 0.861 nan 8.280 nan 0.000 0.546 264 E N 1.792 121.705 120.200 -0.479 0.000 2.268 264 E HA -0.033 4.318 4.350 0.000 0.000 0.195 264 E C 1.610 178.206 176.600 -0.007 0.000 0.995 264 E CA 0.835 57.109 56.400 -0.210 0.000 0.836 264 E CB 0.174 29.719 29.700 -0.258 0.000 0.763 264 E HN 0.667 nan 8.360 nan 0.000 0.491 265 G N 0.999 109.949 108.800 0.251 0.000 2.920 265 G HA2 0.050 4.011 3.960 0.000 0.000 0.208 265 G HA3 0.050 4.011 3.960 0.000 0.000 0.208 265 G C 0.440 175.469 174.900 0.216 0.000 1.159 265 G CA -0.156 45.137 45.100 0.321 0.000 0.784 265 G HN 0.026 nan 8.290 nan 0.000 0.535 266 L N 1.148 122.483 121.223 0.187 0.000 2.307 266 L HA 0.288 4.629 4.340 0.000 0.000 0.282 266 L C -0.800 176.109 176.870 0.065 0.000 1.051 266 L CA -1.877 53.023 54.840 0.101 0.000 0.804 266 L CB 2.066 44.169 42.059 0.075 0.000 1.197 266 L HN -0.071 nan 8.230 nan 0.000 0.431 267 P HA -0.108 nan 4.420 nan 0.000 0.220 267 P C -0.281 177.036 177.300 0.028 0.000 1.148 267 P CA 1.087 64.209 63.100 0.035 0.000 0.803 267 P CB 0.300 32.017 31.700 0.029 0.000 0.782 268 E N -1.318 118.894 120.200 0.019 0.000 2.430 268 E HA 0.536 4.886 4.350 0.000 0.000 0.279 268 E C -3.224 173.362 176.600 -0.024 0.000 1.003 268 E CA -2.695 53.711 56.400 0.010 0.000 0.801 268 E CB 0.741 30.446 29.700 0.008 0.000 1.313 268 E HN -0.239 nan 8.360 nan 0.000 0.459 269 P HA 0.093 nan 4.420 nan 0.000 0.270 269 P C -0.709 176.483 177.300 -0.180 0.000 1.223 269 P CA -0.123 62.844 63.100 -0.222 0.000 0.785 269 P CB 0.436 31.851 31.700 -0.475 0.000 0.923 270 L N 1.325 122.419 121.223 -0.216 0.000 2.334 270 L HA 0.398 4.738 4.340 0.000 0.000 0.277 270 L C 0.397 177.123 176.870 -0.241 0.000 1.075 270 L CA -0.090 54.649 54.840 -0.169 0.000 0.804 270 L CB 1.059 43.035 42.059 -0.137 0.000 1.174 270 L HN 0.299 nan 8.230 nan 0.000 0.438 271 T N 3.785 118.206 114.554 -0.222 0.000 2.812 271 T HA 0.690 5.040 4.350 0.000 0.000 0.282 271 T C -0.602 173.951 174.700 -0.245 0.000 0.990 271 T CA -0.437 61.448 62.100 -0.357 0.000 0.960 271 T CB 1.434 70.153 68.868 -0.247 0.000 0.948 271 T HN 0.127 nan 8.240 nan 0.000 0.438 272 L N 3.266 124.322 121.223 -0.278 0.000 2.388 272 L HA 0.786 5.126 4.340 0.000 0.000 0.264 272 L C -0.091 176.744 176.870 -0.057 0.000 0.998 272 L CA -0.855 53.909 54.840 -0.127 0.000 0.817 272 L CB 2.132 44.133 42.059 -0.097 0.000 1.338 272 L HN 0.686 nan 8.230 nan 0.000 0.414 273 R N 0.821 121.357 120.500 0.059 0.000 2.740 273 R HA 0.433 4.773 4.340 0.000 0.000 0.273 273 R C -0.872 175.584 176.300 0.260 0.000 0.998 273 R CA -0.825 55.396 56.100 0.202 0.000 0.900 273 R CB 1.247 31.651 30.300 0.174 0.000 1.223 273 R HN 0.688 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.424 121.300 0.206 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.450 57.345 0.176 0.000 1.226 274 W CB 0.000 29.589 29.460 0.216 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535