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 3ls4_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFTFN NYVMVWLRQT PEKRLEWVAS DATA SEQUENCE ISRGGSTYYP DSVKGRFTIS RDNARNILYL QMSSLRSEDT AMYYcVRGTT DATA SEQUENCE IVAGDVWGAG TTVTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRDC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.633 176.600 0.054 0.000 1.382 1 E CA 0.000 56.418 56.400 0.029 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 V N -0.684 119.263 119.914 0.054 0.000 2.763 2 V HA 0.610 4.729 4.120 -0.002 0.000 0.306 2 V C 0.289 176.429 176.094 0.077 0.000 1.059 2 V CA 0.041 62.403 62.300 0.104 0.000 1.138 2 V CB 1.314 33.122 31.823 -0.024 0.000 0.940 2 V HN 0.574 nan 8.190 nan 0.000 0.489 3 K N 3.530 124.013 120.400 0.138 0.000 2.527 3 K HA 0.747 5.067 4.320 -0.002 0.000 0.260 3 K C -1.817 174.858 176.600 0.126 0.000 0.937 3 K CA -0.897 55.446 56.287 0.094 0.000 0.826 3 K CB 2.118 34.657 32.500 0.065 0.000 1.359 3 K HN 0.848 nan 8.250 nan 0.000 0.434 4 L N 3.211 124.487 121.223 0.087 0.000 2.409 4 L HA 0.539 4.878 4.340 -0.002 0.000 0.272 4 L C -1.166 175.736 176.870 0.055 0.000 0.980 4 L CA -1.176 53.707 54.840 0.071 0.000 0.826 4 L CB 2.103 44.192 42.059 0.050 0.000 1.268 4 L HN 0.264 nan 8.230 nan 0.000 0.407 5 V N 2.160 122.092 119.914 0.031 0.000 2.376 5 V HA 0.325 4.444 4.120 -0.002 0.000 0.287 5 V C -0.336 175.787 176.094 0.048 0.000 1.015 5 V CA -0.708 61.617 62.300 0.041 0.000 0.834 5 V CB 1.674 33.512 31.823 0.026 0.000 1.001 5 V HN 0.667 nan 8.190 nan 0.000 0.428 6 E N 2.817 123.070 120.200 0.089 0.000 2.301 6 E HA 0.680 5.030 4.350 -0.002 0.000 0.275 6 E C 0.056 176.725 176.600 0.116 0.000 1.030 6 E CA -0.134 56.357 56.400 0.151 0.000 0.852 6 E CB 1.496 31.334 29.700 0.230 0.000 1.060 6 E HN 0.854 nan 8.360 nan 0.000 0.401 7 S N 0.246 116.018 115.700 0.121 0.000 2.671 7 S HA 0.770 5.239 4.470 -0.002 0.000 0.277 7 S C 0.652 175.282 174.600 0.050 0.000 1.165 7 S CA -0.419 57.822 58.200 0.067 0.000 0.822 7 S CB 1.645 64.871 63.200 0.043 0.000 1.150 7 S HN 0.922 nan 8.310 nan 0.000 0.479 8 G N -0.493 108.313 108.800 0.009 0.000 2.195 8 G HA2 0.021 3.980 3.960 -0.002 0.000 0.224 8 G HA3 0.021 3.980 3.960 -0.002 0.000 0.224 8 G C 0.583 175.443 174.900 -0.066 0.000 0.990 8 G CA -0.008 45.076 45.100 -0.027 0.000 0.639 8 G HN 1.545 nan 8.290 nan 0.000 0.514 9 G N -0.004 108.763 108.800 -0.056 0.000 2.483 9 G HA2 0.730 4.689 3.960 -0.002 0.000 0.248 9 G HA3 0.730 4.689 3.960 -0.002 0.000 0.248 9 G C 0.497 175.361 174.900 -0.061 0.000 1.248 9 G CA 0.770 45.824 45.100 -0.077 0.000 0.838 9 G HN 1.556 nan 8.290 nan 0.000 0.566 10 G N -0.134 108.626 108.800 -0.066 0.000 2.428 10 G HA2 0.496 4.456 3.960 -0.002 0.000 0.305 10 G HA3 0.496 4.456 3.960 -0.002 0.000 0.305 10 G C -1.580 173.297 174.900 -0.038 0.000 1.260 10 G CA -0.736 44.332 45.100 -0.052 0.000 0.853 10 G HN 1.084 nan 8.290 nan 0.000 0.480 11 L N 0.642 121.852 121.223 -0.022 0.000 2.305 11 L HA 0.828 5.167 4.340 -0.002 0.000 0.281 11 L C -0.076 176.809 176.870 0.026 0.000 1.085 11 L CA -0.553 54.297 54.840 0.018 0.000 0.813 11 L CB 1.257 43.344 42.059 0.046 0.000 1.157 11 L HN 0.937 nan 8.230 nan 0.000 0.436 12 V N 5.015 124.954 119.914 0.041 0.000 3.087 12 V HA 0.505 4.624 4.120 -0.002 0.000 0.306 12 V C -0.556 175.571 176.094 0.054 0.000 1.187 12 V CA -0.956 61.361 62.300 0.029 0.000 0.999 12 V CB 2.328 34.143 31.823 -0.013 0.000 1.049 12 V HN 0.885 nan 8.190 nan 0.000 0.431 13 K N 4.468 124.894 120.400 0.043 0.000 2.258 13 K HA 0.397 4.716 4.320 -0.002 0.000 0.264 13 K C -2.536 174.087 176.600 0.038 0.000 1.007 13 K CA -1.304 55.009 56.287 0.044 0.000 0.941 13 K CB 0.462 32.979 32.500 0.028 0.000 0.966 13 K HN 0.495 nan 8.250 nan 0.000 0.480 14 P HA -0.080 nan 4.420 nan 0.000 0.266 14 P C 0.577 177.891 177.300 0.023 0.000 1.195 14 P CA 0.841 63.962 63.100 0.035 0.000 0.768 14 P CB 0.533 32.251 31.700 0.030 0.000 0.838 15 G N 1.306 110.120 108.800 0.023 0.000 2.267 15 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.257 15 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.257 15 G C 0.761 175.665 174.900 0.008 0.000 0.998 15 G CA 0.089 45.198 45.100 0.014 0.000 0.620 15 G HN 0.895 nan 8.290 nan 0.000 0.529 16 G N -0.335 108.469 108.800 0.006 0.000 2.590 16 G HA2 0.503 4.462 3.960 -0.002 0.000 0.276 16 G HA3 0.503 4.462 3.960 -0.002 0.000 0.276 16 G C 0.110 174.996 174.900 -0.023 0.000 1.337 16 G CA 0.994 46.089 45.100 -0.009 0.000 1.030 16 G HN 1.128 nan 8.290 nan 0.000 0.534 17 S N -1.619 114.053 115.700 -0.046 0.000 2.569 17 S HA 0.674 5.143 4.470 -0.002 0.000 0.280 17 S C -1.380 173.154 174.600 -0.110 0.000 1.111 17 S CA -0.381 57.772 58.200 -0.078 0.000 0.887 17 S CB 1.912 65.071 63.200 -0.069 0.000 1.095 17 S HN 0.703 nan 8.310 nan 0.000 0.476 18 L N 2.052 123.173 121.223 -0.171 0.000 2.549 18 L HA 0.566 4.905 4.340 -0.002 0.000 0.259 18 L C -1.492 175.228 176.870 -0.250 0.000 0.934 18 L CA -0.277 54.447 54.840 -0.193 0.000 0.865 18 L CB 1.876 43.805 42.059 -0.217 0.000 1.352 18 L HN 0.646 nan 8.230 nan 0.000 0.410 19 K N 4.682 124.965 120.400 -0.195 0.000 2.307 19 K HA 0.698 5.017 4.320 -0.002 0.000 0.263 19 K C -1.490 175.014 176.600 -0.160 0.000 0.973 19 K CA -0.555 55.621 56.287 -0.186 0.000 0.846 19 K CB 0.929 33.358 32.500 -0.117 0.000 1.100 19 K HN 0.688 nan 8.250 nan 0.000 0.438 20 L N 2.302 123.378 121.223 -0.246 0.000 2.343 20 L HA 0.429 4.768 4.340 -0.002 0.000 0.275 20 L C -0.113 176.816 176.870 0.099 0.000 1.056 20 L CA -0.758 53.974 54.840 -0.181 0.000 0.804 20 L CB 1.858 43.596 42.059 -0.534 0.000 1.203 20 L HN 0.607 nan 8.230 nan 0.000 0.440 21 S N 0.472 116.297 115.700 0.208 0.000 2.536 21 S HA 0.499 4.968 4.470 -0.002 0.000 0.298 21 S C -1.133 173.608 174.600 0.235 0.000 1.083 21 S CA -0.570 57.754 58.200 0.205 0.000 0.995 21 S CB 2.049 65.327 63.200 0.131 0.000 1.058 21 S HN 0.707 nan 8.310 nan 0.000 0.488 22 c N 3.111 121.752 118.600 0.069 0.000 2.383 22 c HA 0.796 5.365 4.570 -0.002 0.000 0.330 22 c C 0.007 174.012 174.090 -0.143 0.000 1.168 22 c CA -0.483 55.836 56.329 -0.017 0.000 1.374 22 c CB -0.999 41.416 42.510 -0.159 0.000 2.014 22 c HN 0.959 nan 8.230 nan 0.000 0.439 23 A N 4.855 127.607 122.820 -0.113 0.000 2.276 23 A HA 0.767 5.086 4.320 -0.002 0.000 0.300 23 A C 0.319 177.821 177.584 -0.137 0.000 1.235 23 A CA 0.147 52.083 52.037 -0.169 0.000 0.867 23 A CB 0.452 19.381 19.000 -0.118 0.000 1.137 23 A HN 1.713 nan 8.150 nan 0.000 0.527 24 A N 2.639 125.312 122.820 -0.245 0.000 2.312 24 A HA 0.844 5.164 4.320 -0.002 0.000 0.328 24 A C 0.270 177.745 177.584 -0.182 0.000 1.158 24 A CA 0.130 52.085 52.037 -0.136 0.000 0.821 24 A CB 0.660 19.543 19.000 -0.194 0.000 1.170 24 A HN 2.033 nan 8.150 nan 0.000 0.490 25 S N -0.237 115.439 115.700 -0.040 0.000 2.547 25 S HA 0.685 5.154 4.470 -0.002 0.000 0.270 25 S C 0.247 174.902 174.600 0.092 0.000 1.150 25 S CA 0.114 58.281 58.200 -0.056 0.000 0.850 25 S CB 1.104 64.286 63.200 -0.029 0.000 1.118 25 S HN 2.630 nan 8.310 nan 0.000 0.461 26 G N 0.444 109.274 108.800 0.050 0.000 2.157 26 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.239 26 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.239 26 G C -0.274 174.779 174.900 0.255 0.000 0.982 26 G CA 0.503 45.685 45.100 0.136 0.000 0.650 26 G HN 1.993 nan 8.290 nan 0.000 0.527 27 F N -1.917 118.047 119.950 0.022 0.000 2.745 27 F HA 0.758 5.284 4.527 -0.002 0.000 0.316 27 F C -0.142 175.729 175.800 0.117 0.000 1.155 27 F CA -0.989 57.038 58.000 0.046 0.000 0.937 27 F CB 0.534 39.511 39.000 -0.040 0.000 1.361 27 F HN 0.024 nan 8.300 nan 0.000 0.472 28 T N 2.539 117.241 114.554 0.246 0.000 3.162 28 T HA 0.130 4.480 4.350 -0.002 0.000 0.316 28 T C 0.675 175.502 174.700 0.212 0.000 1.182 28 T CA -0.131 62.055 62.100 0.142 0.000 1.015 28 T CB -0.467 68.490 68.868 0.148 0.000 1.089 28 T HN 0.604 nan 8.240 nan 0.000 0.646 29 F N 4.104 123.870 119.950 -0.308 0.000 2.115 29 F HA -0.286 4.240 4.527 -0.002 0.000 0.300 29 F C 1.869 177.722 175.800 0.087 0.000 1.092 29 F CA 1.983 59.846 58.000 -0.229 0.000 1.245 29 F CB -0.329 38.450 39.000 -0.368 0.000 0.995 29 F HN 0.566 nan 8.300 nan 0.000 0.481 30 N N -0.556 118.222 118.700 0.130 0.000 2.573 30 N HA -0.164 4.575 4.740 -0.002 0.000 0.187 30 N C 0.658 176.156 175.510 -0.020 0.000 1.107 30 N CA 1.249 54.319 53.050 0.032 0.000 0.918 30 N CB -0.860 37.672 38.487 0.075 0.000 0.966 30 N HN 0.338 nan 8.380 nan 0.000 0.448 31 N N -1.053 117.654 118.700 0.013 0.000 2.270 31 N HA 0.037 4.776 4.740 -0.002 0.000 0.198 31 N C -0.951 174.308 175.510 -0.419 0.000 1.117 31 N CA 0.132 53.074 53.050 -0.179 0.000 0.845 31 N CB 0.256 38.620 38.487 -0.205 0.000 0.980 31 N HN 0.308 nan 8.380 nan 0.000 0.486 32 Y N -0.159 120.101 120.300 -0.068 0.000 2.462 32 Y HA 0.337 4.886 4.550 -0.002 0.000 0.346 32 Y C 0.339 176.148 175.900 -0.151 0.000 0.976 32 Y CA -0.962 57.091 58.100 -0.079 0.000 1.044 32 Y CB 1.444 39.902 38.460 -0.003 0.000 1.230 32 Y HN -0.331 nan 8.280 nan 0.000 0.455 33 V N 4.958 124.890 119.914 0.029 0.000 2.673 33 V HA 0.059 4.178 4.120 -0.002 0.000 0.303 33 V C 0.154 176.236 176.094 -0.020 0.000 1.046 33 V CA 0.111 62.407 62.300 -0.006 0.000 1.126 33 V CB 0.108 31.924 31.823 -0.011 0.000 0.934 33 V HN 0.627 nan 8.190 nan 0.000 0.487 34 M N 4.681 124.248 119.600 -0.054 0.000 2.602 34 M HA 0.686 5.165 4.480 -0.002 0.000 0.312 34 M C -0.842 175.431 176.300 -0.044 0.000 1.181 34 M CA -0.650 54.597 55.300 -0.088 0.000 0.910 34 M CB 1.985 34.505 32.600 -0.132 0.000 1.723 34 M HN 0.381 nan 8.290 nan 0.000 0.459 35 V N 0.666 120.505 119.914 -0.126 0.000 3.012 35 V HA 0.485 4.604 4.120 -0.002 0.000 0.307 35 V C -1.877 174.109 176.094 -0.180 0.000 1.166 35 V CA -0.719 61.568 62.300 -0.021 0.000 0.974 35 V CB 2.809 34.645 31.823 0.021 0.000 1.040 35 V HN 0.917 nan 8.190 nan 0.000 0.428 36 W N 4.404 125.776 121.300 0.120 0.000 2.478 36 W HA 0.812 5.471 4.660 -0.001 0.000 0.318 36 W C -0.402 176.202 176.519 0.140 0.000 1.062 36 W CA -0.294 57.133 57.345 0.136 0.000 1.210 36 W CB 1.370 30.941 29.460 0.185 0.000 1.325 36 W HN 0.304 nan 8.180 nan 0.000 0.496 37 L N 3.457 124.903 121.223 0.371 0.000 2.279 37 L HA 0.767 5.106 4.340 -0.002 0.000 0.262 37 L C -0.063 176.965 176.870 0.263 0.000 1.019 37 L CA -1.594 53.420 54.840 0.290 0.000 0.823 37 L CB 2.126 44.288 42.059 0.170 0.000 1.358 37 L HN 0.452 nan 8.230 nan 0.000 0.432 38 R N 0.648 121.221 120.500 0.123 0.000 2.740 38 R HA 0.569 4.908 4.340 -0.002 0.000 0.273 38 R C -1.534 174.801 176.300 0.058 0.000 0.998 38 R CA -0.947 55.073 56.100 -0.134 0.000 0.900 38 R CB 2.173 31.998 30.300 -0.791 0.000 1.223 38 R HN 0.606 nan 8.270 nan 0.000 0.466 39 Q N 1.896 121.731 119.800 0.059 0.000 2.333 39 Q HA 0.262 4.601 4.340 -0.002 0.000 0.268 39 Q C -0.753 175.279 176.000 0.053 0.000 1.007 39 Q CA -0.661 55.227 55.803 0.142 0.000 0.810 39 Q CB 2.041 30.956 28.738 0.294 0.000 1.264 39 Q HN 0.798 nan 8.270 nan 0.000 0.452 40 T N 0.846 115.435 114.554 0.059 0.000 2.828 40 T HA 0.293 4.642 4.350 -0.002 0.000 0.290 40 T C -1.813 172.929 174.700 0.069 0.000 1.019 40 T CA -1.346 60.787 62.100 0.054 0.000 1.031 40 T CB 0.625 69.528 68.868 0.059 0.000 1.001 40 T HN 0.452 nan 8.240 nan 0.000 0.531 41 P HA -0.037 nan 4.420 nan 0.000 0.219 41 P C 0.783 178.128 177.300 0.076 0.000 1.146 41 P CA 0.891 64.040 63.100 0.082 0.000 0.808 41 P CB -0.053 31.705 31.700 0.098 0.000 0.779 42 E N -0.566 119.676 120.200 0.070 0.000 2.512 42 E HA -0.026 4.323 4.350 -0.002 0.000 0.195 42 E C 0.500 177.137 176.600 0.062 0.000 1.083 42 E CA 0.228 56.666 56.400 0.063 0.000 0.873 42 E CB -0.477 29.258 29.700 0.057 0.000 0.897 42 E HN -0.033 nan 8.360 nan 0.000 0.514 43 K N -0.528 119.914 120.400 0.070 0.000 3.391 43 K HA -0.245 4.074 4.320 -0.002 0.000 0.307 43 K C 0.014 176.660 176.600 0.076 0.000 1.304 43 K CA 0.558 56.889 56.287 0.074 0.000 0.904 43 K CB -1.954 30.581 32.500 0.059 0.000 1.293 43 K HN 0.295 nan 8.250 nan 0.000 0.470 44 R N 1.046 121.592 120.500 0.077 0.000 2.390 44 R HA 0.370 4.709 4.340 -0.002 0.000 0.291 44 R C -0.059 176.305 176.300 0.106 0.000 1.070 44 R CA -0.348 55.800 56.100 0.081 0.000 1.014 44 R CB 0.482 30.824 30.300 0.071 0.000 1.007 44 R HN 0.087 nan 8.270 nan 0.000 0.466 45 L N 4.063 125.359 121.223 0.121 0.000 2.289 45 L HA 0.369 4.709 4.340 -0.002 0.000 0.285 45 L C -0.206 176.761 176.870 0.162 0.000 1.049 45 L CA -0.138 54.803 54.840 0.167 0.000 0.804 45 L CB 1.547 43.725 42.059 0.198 0.000 1.195 45 L HN 0.668 nan 8.230 nan 0.000 0.428 46 E N 2.075 122.381 120.200 0.177 0.000 2.275 46 E HA 0.131 4.480 4.350 -0.002 0.000 0.270 46 E C -1.625 175.130 176.600 0.260 0.000 0.882 46 E CA -0.814 55.700 56.400 0.189 0.000 0.758 46 E CB 2.210 31.985 29.700 0.124 0.000 1.195 46 E HN 0.395 nan 8.360 nan 0.000 0.419 47 W N 4.385 125.740 121.300 0.093 0.000 2.308 47 W HA 0.134 4.793 4.660 -0.002 0.000 0.324 47 W C -0.232 176.380 176.519 0.155 0.000 1.387 47 W CA 0.065 57.472 57.345 0.103 0.000 1.250 47 W CB 0.604 30.108 29.460 0.072 0.000 1.257 47 W HN 0.360 nan 8.180 nan 0.000 0.554 48 V N 4.888 124.674 119.914 -0.213 0.000 2.806 48 V HA 0.464 4.583 4.120 -0.002 0.000 0.239 48 V C 0.709 176.535 176.094 -0.447 0.000 1.113 48 V CA 0.968 63.163 62.300 -0.176 0.000 1.137 48 V CB -0.614 31.367 31.823 0.263 0.000 0.865 48 V HN 0.713 nan 8.190 nan 0.000 0.482 49 A N -0.700 121.861 122.820 -0.433 0.000 2.594 49 A HA 0.737 5.056 4.320 -0.002 0.000 0.296 49 A C -0.857 176.816 177.584 0.149 0.000 1.061 49 A CA -0.298 51.559 52.037 -0.300 0.000 0.689 49 A CB 1.526 20.556 19.000 0.051 0.000 1.280 49 A HN 0.119 nan 8.150 nan 0.000 0.406 50 S N 0.183 116.055 115.700 0.286 0.000 2.600 50 S HA 0.842 5.311 4.470 -0.002 0.000 0.300 50 S C -0.766 173.988 174.600 0.256 0.000 1.087 50 S CA -0.500 57.923 58.200 0.371 0.000 0.965 50 S CB 1.749 65.208 63.200 0.432 0.000 1.089 50 S HN 1.081 nan 8.310 nan 0.000 0.496 51 I N 2.198 122.890 120.570 0.204 0.000 2.548 51 I HA 0.346 4.516 4.170 -0.002 0.000 0.287 51 I C 0.118 176.314 176.117 0.130 0.000 1.103 51 I CA -0.317 61.081 61.300 0.163 0.000 1.049 51 I CB 1.579 39.655 38.000 0.126 0.000 1.232 51 I HN 0.847 nan 8.210 nan 0.000 0.429 52 S N 6.039 121.843 115.700 0.173 0.000 2.572 52 S HA 0.189 4.658 4.470 -0.002 0.000 0.267 52 S C 1.220 175.837 174.600 0.029 0.000 1.361 52 S CA -0.174 58.088 58.200 0.104 0.000 1.009 52 S CB 0.899 64.182 63.200 0.139 0.000 0.888 52 S HN 0.830 nan 8.310 nan 0.000 0.553 53 R N 1.124 121.618 120.500 -0.011 0.000 2.139 53 R HA -0.096 4.243 4.340 -0.002 0.000 0.243 53 R C 2.081 178.379 176.300 -0.003 0.000 1.145 53 R CA 1.487 57.563 56.100 -0.040 0.000 0.976 53 R CB -0.929 29.342 30.300 -0.049 0.000 0.866 53 R HN 0.868 nan 8.270 nan 0.000 0.449 54 G N -1.562 107.249 108.800 0.018 0.000 3.141 54 G HA2 0.240 4.199 3.960 -0.002 0.000 0.218 54 G HA3 0.240 4.199 3.960 -0.002 0.000 0.218 54 G C 0.754 175.676 174.900 0.037 0.000 1.170 54 G CA 0.332 45.448 45.100 0.027 0.000 0.769 54 G HN 0.453 nan 8.290 nan 0.000 0.546 55 G N -0.405 108.423 108.800 0.046 0.000 2.157 55 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 55 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 55 G C 0.465 175.379 174.900 0.025 0.000 0.979 55 G CA 0.170 45.300 45.100 0.051 0.000 0.650 55 G HN 0.576 nan 8.290 nan 0.000 0.529 56 S N 1.486 117.194 115.700 0.014 0.000 2.510 56 S HA 0.528 4.997 4.470 -0.002 0.000 0.279 56 S C 0.746 175.230 174.600 -0.194 0.000 1.284 56 S CA 0.622 58.770 58.200 -0.085 0.000 1.059 56 S CB 1.084 64.263 63.200 -0.035 0.000 0.901 56 S HN 1.143 nan 8.310 nan 0.000 0.491 57 T N 1.491 115.828 114.554 -0.362 0.000 2.925 57 T HA 0.742 5.091 4.350 -0.002 0.000 0.285 57 T C -1.138 173.096 174.700 -0.776 0.000 1.021 57 T CA -0.651 61.217 62.100 -0.387 0.000 1.042 57 T CB 0.648 69.401 68.868 -0.191 0.000 1.037 57 T HN 0.436 nan 8.240 nan 0.000 0.481 58 Y N -0.227 119.883 120.300 -0.316 0.000 2.504 58 Y HA 0.653 5.202 4.550 -0.002 0.000 0.344 58 Y C -1.142 174.490 175.900 -0.447 0.000 1.023 58 Y CA -1.353 56.677 58.100 -0.116 0.000 1.020 58 Y CB 1.888 40.496 38.460 0.247 0.000 1.282 58 Y HN 0.741 nan 8.280 nan 0.000 0.454 59 Y N 1.762 122.148 120.300 0.143 0.000 2.534 59 Y HA 0.578 5.128 4.550 -0.001 0.000 0.345 59 Y C -2.546 173.246 175.900 -0.181 0.000 1.031 59 Y CA -2.431 55.516 58.100 -0.256 0.000 1.022 59 Y CB 2.015 40.394 38.460 -0.136 0.000 1.292 59 Y HN 0.341 nan 8.280 nan 0.000 0.459 60 P HA 0.128 nan 4.420 nan 0.000 0.276 60 P C -0.363 176.954 177.300 0.027 0.000 1.252 60 P CA -0.169 62.968 63.100 0.061 0.000 0.802 60 P CB 1.491 33.212 31.700 0.035 0.000 1.035 61 D N -0.039 120.391 120.400 0.049 0.000 2.178 61 D HA -0.140 4.499 4.640 -0.002 0.000 0.201 61 D C 1.999 178.262 176.300 -0.061 0.000 0.980 61 D CA 1.681 55.683 54.000 0.002 0.000 0.842 61 D CB -0.663 40.150 40.800 0.021 0.000 0.948 61 D HN 0.451 nan 8.370 nan 0.000 0.472 62 S N 0.264 115.925 115.700 -0.064 0.000 2.407 62 S HA -0.205 4.264 4.470 -0.002 0.000 0.235 62 S C 1.954 176.409 174.600 -0.241 0.000 1.036 62 S CA 1.831 59.963 58.200 -0.114 0.000 1.013 62 S CB -0.549 62.602 63.200 -0.081 0.000 0.820 62 S HN 0.307 nan 8.310 nan 0.000 0.476 63 V N -3.271 116.452 119.914 -0.319 0.000 3.451 63 V HA 0.491 4.610 4.120 -0.002 0.000 0.288 63 V C 0.298 176.114 176.094 -0.463 0.000 1.502 63 V CA -0.443 61.504 62.300 -0.589 0.000 1.026 63 V CB -0.567 30.681 31.823 -0.960 0.000 0.840 63 V HN 0.207 nan 8.190 nan 0.000 0.437 64 K N 1.963 122.178 120.400 -0.309 0.000 2.511 64 K HA 0.400 4.720 4.320 -0.002 0.000 0.280 64 K C 1.396 177.823 176.600 -0.289 0.000 1.008 64 K CA 1.742 57.836 56.287 -0.323 0.000 1.050 64 K CB 0.100 32.521 32.500 -0.133 0.000 0.889 64 K HN 0.965 nan 8.250 nan 0.000 0.484 65 G N 3.750 112.354 108.800 -0.328 0.000 2.284 65 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.247 65 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.247 65 G C 1.071 175.871 174.900 -0.166 0.000 1.012 65 G CA 0.557 45.535 45.100 -0.203 0.000 0.618 65 G HN 0.641 nan 8.290 nan 0.000 0.521 66 R N -1.136 119.249 120.500 -0.192 0.000 2.142 66 R HA 0.370 4.709 4.340 -0.002 0.000 0.204 66 R C 0.409 176.815 176.300 0.178 0.000 1.059 66 R CA 0.487 56.556 56.100 -0.053 0.000 1.055 66 R CB 0.175 30.403 30.300 -0.120 0.000 0.976 66 R HN 0.274 nan 8.270 nan 0.000 0.483 67 F N 1.013 120.825 119.950 -0.231 0.000 2.425 67 F HA 0.385 4.911 4.527 -0.001 0.000 0.331 67 F C 0.186 175.868 175.800 -0.198 0.000 1.085 67 F CA -1.149 56.745 58.000 -0.176 0.000 1.028 67 F CB 1.816 40.757 39.000 -0.099 0.000 1.177 67 F HN -0.264 nan 8.300 nan 0.000 0.487 68 T N 4.122 118.757 114.554 0.135 0.000 2.881 68 T HA 0.451 4.800 4.350 -0.002 0.000 0.291 68 T C -0.427 174.424 174.700 0.252 0.000 0.990 68 T CA -0.393 61.830 62.100 0.204 0.000 0.976 68 T CB 1.450 70.373 68.868 0.092 0.000 0.970 68 T HN 0.504 nan 8.240 nan 0.000 0.438 69 I N 3.627 124.432 120.570 0.391 0.000 2.440 69 I HA 0.656 4.825 4.170 -0.002 0.000 0.294 69 I C 0.036 176.323 176.117 0.283 0.000 0.995 69 I CA 0.143 61.638 61.300 0.324 0.000 1.306 69 I CB 0.683 38.880 38.000 0.329 0.000 1.407 69 I HN 0.800 nan 8.210 nan 0.000 0.501 70 S N 6.620 122.517 115.700 0.328 0.000 2.638 70 S HA 0.775 5.244 4.470 -0.002 0.000 0.274 70 S C -0.867 173.957 174.600 0.373 0.000 1.157 70 S CA -1.040 57.337 58.200 0.296 0.000 0.826 70 S CB 2.031 65.377 63.200 0.243 0.000 1.139 70 S HN 0.915 nan 8.310 nan 0.000 0.474 71 R N -0.264 120.430 120.500 0.324 0.000 2.740 71 R HA 0.707 5.046 4.340 -0.002 0.000 0.273 71 R C -2.171 174.323 176.300 0.324 0.000 0.998 71 R CA -0.609 55.702 56.100 0.351 0.000 0.900 71 R CB 1.612 32.098 30.300 0.310 0.000 1.223 71 R HN 0.554 nan 8.270 nan 0.000 0.466 72 D N 1.718 122.306 120.400 0.313 0.000 2.458 72 D HA 0.207 4.847 4.640 -0.002 0.000 0.258 72 D C -0.460 175.956 176.300 0.194 0.000 1.134 72 D CA -0.528 53.608 54.000 0.227 0.000 0.915 72 D CB 0.775 41.706 40.800 0.219 0.000 1.028 72 D HN 0.577 nan 8.370 nan 0.000 0.508 73 N N 1.607 120.456 118.700 0.248 0.000 2.635 73 N HA -0.077 4.663 4.740 -0.002 0.000 0.191 73 N C 1.143 176.737 175.510 0.139 0.000 1.155 73 N CA 0.664 53.887 53.050 0.288 0.000 0.927 73 N CB 0.336 38.948 38.487 0.208 0.000 0.976 73 N HN 0.518 nan 8.380 nan 0.000 0.448 74 A N -0.022 122.839 122.820 0.069 0.000 1.963 74 A HA 0.166 4.485 4.320 -0.002 0.000 0.207 74 A C 1.975 179.542 177.584 -0.030 0.000 1.243 74 A CA 0.223 52.274 52.037 0.023 0.000 0.728 74 A CB 0.192 19.212 19.000 0.033 0.000 0.895 74 A HN 0.104 nan 8.150 nan 0.000 0.467 75 R N -0.352 120.117 120.500 -0.051 0.000 2.310 75 R HA 0.110 4.449 4.340 -0.002 0.000 0.202 75 R C -0.461 175.686 176.300 -0.255 0.000 0.933 75 R CA 0.227 56.263 56.100 -0.108 0.000 1.054 75 R CB 0.034 30.297 30.300 -0.061 0.000 0.985 75 R HN 0.449 nan 8.270 nan 0.000 0.489 76 N N 0.630 119.099 118.700 -0.385 0.000 2.756 76 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 76 N C -1.383 173.454 175.510 -1.122 0.000 1.062 76 N CA 0.951 53.447 53.050 -0.923 0.000 0.696 76 N CB -1.099 37.013 38.487 -0.625 0.000 0.946 76 N HN 0.259 nan 8.380 nan 0.000 0.548 77 I N -0.278 119.773 120.570 -0.865 0.000 2.582 77 I HA 0.460 4.629 4.170 -0.002 0.000 0.292 77 I C -0.352 175.488 176.117 -0.463 0.000 1.066 77 I CA -1.059 59.857 61.300 -0.639 0.000 1.053 77 I CB 2.024 39.717 38.000 -0.512 0.000 1.241 77 I HN -0.065 nan 8.210 nan 0.000 0.421 78 L N 6.278 127.307 121.223 -0.323 0.000 2.334 78 L HA 0.590 4.929 4.340 -0.002 0.000 0.276 78 L C -1.515 175.291 176.870 -0.106 0.000 1.014 78 L CA -0.097 54.742 54.840 -0.002 0.000 0.815 78 L CB 1.291 43.436 42.059 0.142 0.000 1.268 78 L HN 0.345 nan 8.230 nan 0.000 0.428 79 Y N 4.255 124.801 120.300 0.410 0.000 2.562 79 Y HA 0.689 5.237 4.550 -0.002 0.000 0.343 79 Y C -0.888 175.180 175.900 0.280 0.000 1.025 79 Y CA -0.893 57.401 58.100 0.323 0.000 1.082 79 Y CB 2.015 40.559 38.460 0.140 0.000 1.264 79 Y HN 0.464 nan 8.280 nan 0.000 0.478 80 L N 2.718 123.946 121.223 0.008 0.000 2.415 80 L HA 0.443 4.782 4.340 -0.002 0.000 0.268 80 L C -1.097 175.548 176.870 -0.376 0.000 0.984 80 L CA -0.653 53.926 54.840 -0.435 0.000 0.853 80 L CB 1.445 42.684 42.059 -1.368 0.000 1.215 80 L HN 0.640 nan 8.230 nan 0.000 0.419 81 Q N 4.898 124.567 119.800 -0.219 0.000 2.314 81 Q HA 0.566 4.905 4.340 -0.002 0.000 0.257 81 Q C -1.248 174.548 176.000 -0.339 0.000 0.975 81 Q CA 0.281 55.947 55.803 -0.229 0.000 0.933 81 Q CB 0.899 29.567 28.738 -0.117 0.000 1.195 81 Q HN 0.673 nan 8.270 nan 0.000 0.426 82 M N 2.527 121.846 119.600 -0.468 0.000 2.300 82 M HA 0.557 5.036 4.480 -0.002 0.000 0.348 82 M C -0.381 175.805 176.300 -0.191 0.000 1.151 82 M CA -0.557 54.398 55.300 -0.576 0.000 1.046 82 M CB 1.981 34.032 32.600 -0.913 0.000 1.647 82 M HN 0.792 nan 8.290 nan 0.000 0.451 83 S N 0.132 115.838 115.700 0.011 0.000 2.638 83 S HA 0.626 5.095 4.470 -0.002 0.000 0.274 83 S C -0.218 174.434 174.600 0.086 0.000 1.157 83 S CA -0.685 57.528 58.200 0.023 0.000 0.826 83 S CB 1.672 64.872 63.200 -0.001 0.000 1.139 83 S HN 0.755 nan 8.310 nan 0.000 0.474 84 S N -0.034 115.690 115.700 0.040 0.000 3.614 84 S HA -0.131 4.338 4.470 -0.002 0.000 0.360 84 S C 0.112 174.750 174.600 0.064 0.000 1.023 84 S CA 0.576 58.797 58.200 0.035 0.000 1.114 84 S CB -2.106 61.102 63.200 0.014 0.000 0.907 84 S HN 0.671 nan 8.310 nan 0.000 0.470 85 L N 1.087 122.356 121.223 0.076 0.000 2.452 85 L HA 0.361 4.700 4.340 -0.002 0.000 0.267 85 L C 1.160 178.076 176.870 0.076 0.000 1.188 85 L CA 0.138 55.044 54.840 0.110 0.000 0.821 85 L CB 0.365 42.473 42.059 0.081 0.000 1.102 85 L HN 0.316 nan 8.230 nan 0.000 0.470 86 R N 0.930 121.482 120.500 0.088 0.000 2.919 86 R HA 0.412 4.751 4.340 -0.002 0.000 0.260 86 R C 0.652 177.003 176.300 0.085 0.000 1.067 86 R CA -0.815 55.325 56.100 0.065 0.000 1.003 86 R CB 1.180 31.506 30.300 0.043 0.000 1.192 86 R HN 0.528 nan 8.270 nan 0.000 0.488 87 S N 0.952 116.695 115.700 0.073 0.000 2.399 87 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 87 S C 1.128 175.787 174.600 0.097 0.000 1.022 87 S CA 1.479 59.731 58.200 0.087 0.000 0.983 87 S CB -0.217 63.026 63.200 0.070 0.000 0.803 87 S HN 0.627 nan 8.310 nan 0.000 0.480 88 E N 1.413 121.662 120.200 0.083 0.000 2.478 88 E HA -0.039 4.310 4.350 -0.002 0.000 0.198 88 E C 0.463 177.133 176.600 0.116 0.000 1.046 88 E CA 0.567 57.017 56.400 0.083 0.000 0.870 88 E CB -0.165 29.568 29.700 0.055 0.000 0.818 88 E HN 0.377 nan 8.360 nan 0.000 0.527 89 D N 1.180 121.675 120.400 0.157 0.000 2.349 89 D HA -0.011 4.628 4.640 -0.002 0.000 0.215 89 D C 0.023 176.503 176.300 0.301 0.000 1.016 89 D CA 0.412 54.573 54.000 0.269 0.000 0.870 89 D CB 0.175 41.175 40.800 0.333 0.000 0.917 89 D HN 0.008 nan 8.370 nan 0.000 0.524 90 T N 1.527 116.203 114.554 0.203 0.000 2.829 90 T HA 0.414 4.763 4.350 -0.002 0.000 0.293 90 T C 0.238 175.045 174.700 0.178 0.000 0.970 90 T CA 0.110 62.325 62.100 0.192 0.000 1.168 90 T CB 0.795 69.754 68.868 0.152 0.000 0.911 90 T HN 0.157 nan 8.240 nan 0.000 0.535 91 A N 3.802 126.747 122.820 0.209 0.000 2.522 91 A HA 0.621 4.941 4.320 -0.002 0.000 0.291 91 A C -1.024 176.611 177.584 0.085 0.000 1.039 91 A CA -1.045 51.033 52.037 0.068 0.000 0.643 91 A CB 0.901 19.822 19.000 -0.131 0.000 1.310 91 A HN 0.774 nan 8.150 nan 0.000 0.436 92 M N 1.096 120.671 119.600 -0.042 0.000 2.146 92 M HA 0.669 5.148 4.480 -0.002 0.000 0.357 92 M C -1.872 174.281 176.300 -0.245 0.000 1.261 92 M CA 0.248 55.494 55.300 -0.090 0.000 1.106 92 M CB 0.037 32.535 32.600 -0.169 0.000 1.612 92 M HN 0.482 nan 8.290 nan 0.000 0.470 93 Y N 5.034 125.256 120.300 -0.129 0.000 2.326 93 Y HA 0.409 4.958 4.550 -0.002 0.000 0.337 93 Y C -1.225 174.699 175.900 0.038 0.000 1.023 93 Y CA 0.018 58.144 58.100 0.044 0.000 1.143 93 Y CB 0.654 39.165 38.460 0.085 0.000 1.183 93 Y HN 0.564 nan 8.280 nan 0.000 0.485 94 Y N 1.744 122.294 120.300 0.417 0.000 2.341 94 Y HA 0.372 4.921 4.550 -0.002 0.000 0.337 94 Y C 0.058 175.980 175.900 0.037 0.000 1.014 94 Y CA -0.885 57.369 58.100 0.256 0.000 1.111 94 Y CB 1.304 39.897 38.460 0.222 0.000 1.194 94 Y HN 0.591 nan 8.280 nan 0.000 0.462 95 c N 5.093 123.641 118.600 -0.087 0.000 2.415 95 c HA 0.766 5.335 4.570 -0.002 0.000 0.369 95 c C -0.390 173.495 174.090 -0.342 0.000 1.279 95 c CA -0.265 55.719 56.329 -0.576 0.000 1.886 95 c CB -1.369 40.796 42.510 -0.575 0.000 2.468 95 c HN 0.631 nan 8.230 nan 0.000 0.553 96 V N 7.314 126.965 119.914 -0.438 0.000 2.760 96 V HA 0.519 4.639 4.120 -0.002 0.000 0.309 96 V C -0.130 175.754 176.094 -0.350 0.000 1.077 96 V CA -0.697 61.304 62.300 -0.498 0.000 0.910 96 V CB 1.759 33.091 31.823 -0.819 0.000 1.008 96 V HN 0.853 nan 8.190 nan 0.000 0.424 97 R N 2.150 122.458 120.500 -0.321 0.000 2.265 97 R HA 0.593 4.932 4.340 -0.002 0.000 0.314 97 R C 0.232 176.401 176.300 -0.219 0.000 1.053 97 R CA -0.093 55.844 56.100 -0.273 0.000 0.931 97 R CB 1.115 31.138 30.300 -0.462 0.000 1.024 97 R HN 0.971 nan 8.270 nan 0.000 0.457 98 G N 1.951 110.682 108.800 -0.115 0.000 2.400 98 G HA2 0.316 4.275 3.960 -0.002 0.000 0.301 98 G HA3 0.316 4.275 3.960 -0.002 0.000 0.301 98 G C -0.192 174.713 174.900 0.008 0.000 1.154 98 G CA -0.450 44.605 45.100 -0.074 0.000 0.852 98 G HN 0.696 nan 8.290 nan 0.000 0.511 99 T N -2.312 112.233 114.554 -0.015 0.000 2.910 99 T HA 0.443 4.792 4.350 -0.002 0.000 0.279 99 T C 1.712 176.398 174.700 -0.023 0.000 0.989 99 T CA 0.370 62.481 62.100 0.018 0.000 0.968 99 T CB 1.191 70.061 68.868 0.004 0.000 1.135 99 T HN 0.633 nan 8.240 nan 0.000 0.562 100 T N -1.054 113.484 114.554 -0.026 0.000 3.072 100 T HA 0.007 4.356 4.350 -0.002 0.000 0.266 100 T C 1.575 176.239 174.700 -0.059 0.000 1.127 100 T CA 0.902 62.971 62.100 -0.051 0.000 1.107 100 T CB -0.889 67.948 68.868 -0.052 0.000 0.910 100 T HN 0.738 nan 8.240 nan 0.000 0.513 101 I N -1.139 119.400 120.570 -0.052 0.000 3.891 101 I HA 0.453 4.622 4.170 -0.002 0.000 0.331 101 I C 0.068 176.140 176.117 -0.076 0.000 1.406 101 I CA -0.868 60.397 61.300 -0.060 0.000 1.139 101 I CB -0.069 37.904 38.000 -0.044 0.000 1.056 101 I HN -0.050 nan 8.210 nan 0.000 0.399 102 V N 0.934 120.794 119.914 -0.091 0.000 5.497 102 V HA -0.270 3.849 4.120 -0.002 0.000 0.307 102 V C 0.842 176.875 176.094 -0.101 0.000 0.438 102 V CA 0.889 63.114 62.300 -0.125 0.000 0.707 102 V CB -2.593 29.129 31.823 -0.168 0.000 0.502 102 V HN 0.803 nan 8.190 nan 0.000 1.344 103 A N -0.402 122.379 122.820 -0.066 0.000 2.269 103 A HA 0.905 5.224 4.320 -0.002 0.000 0.327 103 A C 0.585 178.143 177.584 -0.044 0.000 1.112 103 A CA -0.032 51.984 52.037 -0.034 0.000 0.865 103 A CB 1.534 20.529 19.000 -0.009 0.000 1.227 103 A HN 1.548 nan 8.150 nan 0.000 0.498 104 G N 0.089 108.888 108.800 -0.001 0.000 2.533 104 G HA2 0.449 4.408 3.960 -0.002 0.000 0.310 104 G HA3 0.449 4.408 3.960 -0.002 0.000 0.310 104 G C -0.227 174.716 174.900 0.072 0.000 1.266 104 G CA 0.129 45.179 45.100 -0.082 0.000 0.967 104 G HN 0.706 nan 8.290 nan 0.000 0.493 105 D N 1.098 121.483 120.400 -0.026 0.000 2.367 105 D HA 0.002 4.641 4.640 -0.002 0.000 0.207 105 D C 0.440 176.754 176.300 0.024 0.000 1.034 105 D CA 0.069 54.077 54.000 0.012 0.000 0.861 105 D CB 0.632 41.400 40.800 -0.054 0.000 0.943 105 D HN 0.165 nan 8.370 nan 0.000 0.515 106 V N 0.596 120.497 119.914 -0.021 0.000 2.623 106 V HA 0.428 4.547 4.120 -0.002 0.000 0.304 106 V C -1.480 174.652 176.094 0.063 0.000 1.054 106 V CA -0.902 61.397 62.300 -0.002 0.000 0.882 106 V CB 1.869 33.554 31.823 -0.230 0.000 1.002 106 V HN 0.013 nan 8.190 nan 0.000 0.424 107 W N 1.932 123.163 121.300 -0.115 0.000 2.844 107 W HA 0.772 5.430 4.660 -0.002 0.000 0.340 107 W C 0.652 177.163 176.519 -0.013 0.000 1.093 107 W CA -0.536 56.759 57.345 -0.083 0.000 1.212 107 W CB 1.820 31.186 29.460 -0.158 0.000 1.422 107 W HN 0.790 nan 8.180 nan 0.000 0.515 108 G N 0.427 109.390 108.800 0.273 0.000 2.588 108 G HA2 0.435 4.394 3.960 -0.002 0.000 0.278 108 G HA3 0.435 4.394 3.960 -0.002 0.000 0.278 108 G C 0.645 175.751 174.900 0.343 0.000 1.307 108 G CA -0.030 45.214 45.100 0.240 0.000 1.016 108 G HN 0.691 nan 8.290 nan 0.000 0.503 109 A N -1.519 121.451 122.820 0.251 0.000 2.119 109 A HA 0.532 4.851 4.320 -0.002 0.000 0.216 109 A C 1.447 179.198 177.584 0.278 0.000 1.152 109 A CA 1.502 53.689 52.037 0.250 0.000 0.708 109 A CB -0.815 18.268 19.000 0.138 0.000 0.805 109 A HN 2.543 nan 8.150 nan 0.000 0.460 110 G N -2.482 106.444 108.800 0.209 0.000 2.675 110 G HA2 0.247 4.206 3.960 -0.002 0.000 0.686 110 G HA3 0.247 4.206 3.960 -0.002 0.000 0.686 110 G C -0.408 174.495 174.900 0.005 0.000 1.215 110 G CA -0.166 44.900 45.100 -0.058 0.000 0.777 110 G HN 0.998 nan 8.290 nan 0.000 0.638 111 T N 0.441 115.009 114.554 0.024 0.000 2.886 111 T HA 0.720 5.069 4.350 -0.002 0.000 0.292 111 T C 0.225 174.957 174.700 0.053 0.000 1.012 111 T CA 0.349 62.477 62.100 0.048 0.000 0.982 111 T CB 1.381 70.297 68.868 0.080 0.000 1.018 111 T HN 0.952 nan 8.240 nan 0.000 0.451 112 T N 3.840 118.408 114.554 0.024 0.000 2.771 112 T HA 0.542 4.891 4.350 -0.002 0.000 0.291 112 T C -0.382 174.339 174.700 0.037 0.000 0.954 112 T CA -0.403 61.721 62.100 0.040 0.000 1.045 112 T CB 0.863 69.732 68.868 0.002 0.000 0.917 112 T HN 0.452 nan 8.240 nan 0.000 0.484 113 V N 4.125 124.097 119.914 0.096 0.000 2.448 113 V HA 0.459 4.578 4.120 -0.002 0.000 0.295 113 V C 0.119 176.261 176.094 0.081 0.000 1.025 113 V CA -0.746 61.577 62.300 0.039 0.000 0.859 113 V CB 1.948 33.749 31.823 -0.037 0.000 0.988 113 V HN 0.962 nan 8.190 nan 0.000 0.431 114 T N 4.340 118.920 114.554 0.043 0.000 2.791 114 T HA 0.464 4.813 4.350 -0.002 0.000 0.288 114 T C -0.340 174.418 174.700 0.097 0.000 0.999 114 T CA -0.377 61.768 62.100 0.075 0.000 0.952 114 T CB 1.443 70.322 68.868 0.018 0.000 0.938 114 T HN 0.309 nan 8.240 nan 0.000 0.444 115 V N 3.482 123.471 119.914 0.124 0.000 2.318 115 V HA 0.686 4.806 4.120 -0.002 0.000 0.271 115 V C 0.161 176.344 176.094 0.149 0.000 1.030 115 V CA -0.261 62.109 62.300 0.116 0.000 0.844 115 V CB 0.798 32.682 31.823 0.103 0.000 1.015 115 V HN 0.918 nan 8.190 nan 0.000 0.460 116 S N 2.751 118.555 115.700 0.174 0.000 2.550 116 S HA 0.411 4.880 4.470 -0.002 0.000 0.270 116 S C 0.686 175.355 174.600 0.115 0.000 1.145 116 S CA -0.317 57.992 58.200 0.181 0.000 0.852 116 S CB 2.408 65.834 63.200 0.376 0.000 1.119 116 S HN 0.511 nan 8.310 nan 0.000 0.465 117 S N 1.480 117.196 115.700 0.027 0.000 2.528 117 S HA 0.325 4.794 4.470 -0.002 0.000 0.219 117 S C 0.889 175.440 174.600 -0.082 0.000 0.985 117 S CA 0.402 58.594 58.200 -0.013 0.000 0.914 117 S CB -0.217 62.967 63.200 -0.027 0.000 0.776 117 S HN 0.930 nan 8.310 nan 0.000 0.526 118 A N 2.254 124.937 122.820 -0.229 0.000 2.520 118 A HA 0.191 4.510 4.320 -0.002 0.000 0.235 118 A C 0.353 177.805 177.584 -0.220 0.000 1.065 118 A CA 0.285 52.035 52.037 -0.478 0.000 0.764 118 A CB 0.216 18.399 19.000 -1.362 0.000 1.002 118 A HN 0.352 nan 8.150 nan 0.000 0.502 119 K N 1.104 121.429 120.400 -0.126 0.000 2.098 119 K HA 0.349 4.668 4.320 -0.002 0.000 0.261 119 K C -0.178 176.552 176.600 0.215 0.000 0.987 119 K CA -0.419 55.905 56.287 0.062 0.000 0.916 119 K CB 0.927 33.447 32.500 0.033 0.000 1.039 119 K HN 0.686 nan 8.250 nan 0.000 0.455 120 T N 2.331 117.043 114.554 0.264 0.000 2.871 120 T HA 0.045 4.394 4.350 -0.002 0.000 0.296 120 T C -0.169 174.687 174.700 0.260 0.000 0.998 120 T CA 0.408 62.696 62.100 0.314 0.000 1.162 120 T CB 0.091 69.082 68.868 0.205 0.000 0.947 120 T HN 0.448 nan 8.240 nan 0.000 0.536 121 T N 6.220 120.973 114.554 0.332 0.000 2.971 121 T HA 0.467 4.816 4.350 -0.002 0.000 0.304 121 T C -2.715 172.114 174.700 0.215 0.000 1.038 121 T CA -1.305 60.930 62.100 0.226 0.000 1.007 121 T CB 2.023 70.994 68.868 0.172 0.000 1.055 121 T HN 0.250 nan 8.240 nan 0.000 0.451 122 P HA 0.329 nan 4.420 nan 0.000 0.274 122 P C -2.671 174.626 177.300 -0.006 0.000 1.231 122 P CA -1.849 61.295 63.100 0.074 0.000 0.790 122 P CB -0.359 31.392 31.700 0.085 0.000 0.951 123 P HA 0.098 nan 4.420 nan 0.000 0.275 123 P C -0.532 176.716 177.300 -0.087 0.000 1.228 123 P CA 0.014 63.096 63.100 -0.030 0.000 0.786 123 P CB 0.545 32.181 31.700 -0.107 0.000 0.927 124 S N 0.904 116.524 115.700 -0.134 0.000 2.499 124 S HA 0.315 4.784 4.470 -0.002 0.000 0.279 124 S C 0.049 174.316 174.600 -0.555 0.000 1.219 124 S CA -0.550 57.447 58.200 -0.338 0.000 1.062 124 S CB 0.535 63.528 63.200 -0.345 0.000 0.978 124 S HN 0.198 nan 8.310 nan 0.000 0.489 125 V N 5.004 124.602 119.914 -0.526 0.000 2.334 125 V HA 0.379 4.498 4.120 -0.002 0.000 0.281 125 V C -1.301 174.569 176.094 -0.372 0.000 1.016 125 V CA -0.653 61.408 62.300 -0.398 0.000 0.832 125 V CB 0.100 31.803 31.823 -0.200 0.000 0.999 125 V HN 0.755 nan 8.190 nan 0.000 0.439 126 Y N 6.009 126.329 120.300 0.032 0.000 2.387 126 Y HA 0.616 5.164 4.550 -0.002 0.000 0.336 126 Y C -2.216 173.717 175.900 0.055 0.000 1.067 126 Y CA -3.501 54.624 58.100 0.042 0.000 1.114 126 Y CB 1.263 39.749 38.460 0.042 0.000 1.208 126 Y HN 0.417 nan 8.280 nan 0.000 0.458 127 P HA 0.284 nan 4.420 nan 0.000 0.278 127 P C -1.018 176.382 177.300 0.166 0.000 1.238 127 P CA -0.319 62.889 63.100 0.180 0.000 0.794 127 P CB 1.022 32.824 31.700 0.170 0.000 0.955 128 L N 1.579 122.892 121.223 0.151 0.000 2.353 128 L HA 0.675 5.015 4.340 -0.002 0.000 0.270 128 L C 0.200 177.107 176.870 0.061 0.000 1.003 128 L CA -0.644 54.258 54.840 0.103 0.000 0.862 128 L CB 1.208 43.326 42.059 0.098 0.000 1.221 128 L HN 0.339 nan 8.230 nan 0.000 0.430 129 A N 4.077 126.942 122.820 0.076 0.000 2.340 129 A HA 0.944 5.263 4.320 -0.002 0.000 0.331 129 A C -2.519 175.106 177.584 0.068 0.000 1.140 129 A CA -1.603 50.478 52.037 0.075 0.000 0.801 129 A CB 0.760 19.886 19.000 0.209 0.000 1.234 129 A HN 0.414 nan 8.150 nan 0.000 0.469 130 P HA 0.274 nan 4.420 nan 0.000 0.267 130 P C 0.646 177.996 177.300 0.085 0.000 1.200 130 P CA 0.293 63.430 63.100 0.061 0.000 0.772 130 P CB 0.447 32.192 31.700 0.075 0.000 0.855 131 G N 0.989 109.824 108.800 0.058 0.000 2.647 131 G HA2 0.061 4.020 3.960 -0.002 0.000 0.234 131 G HA3 0.061 4.020 3.960 -0.002 0.000 0.234 131 G C 1.307 176.245 174.900 0.063 0.000 1.252 131 G CA 0.234 45.365 45.100 0.053 0.000 0.846 131 G HN 0.562 nan 8.290 nan 0.000 0.589 132 S N 0.425 116.157 115.700 0.053 0.000 2.440 132 S HA -0.038 4.431 4.470 -0.002 0.000 0.238 132 S C 2.208 176.833 174.600 0.042 0.000 1.010 132 S CA 1.648 59.878 58.200 0.050 0.000 0.972 132 S CB -0.130 63.092 63.200 0.037 0.000 0.774 132 S HN 1.129 nan 8.310 nan 0.000 0.501 133 A N 1.043 123.885 122.820 0.037 0.000 2.195 133 A HA 0.736 5.055 4.320 -0.002 0.000 0.210 133 A C 1.229 178.833 177.584 0.034 0.000 1.165 133 A CA 0.368 52.423 52.037 0.030 0.000 0.806 133 A CB -0.974 18.039 19.000 0.022 0.000 0.847 133 A HN 1.017 nan 8.150 nan 0.000 0.482 134 A N 0.220 123.065 122.820 0.042 0.000 2.632 134 A HA 0.135 4.454 4.320 -0.002 0.000 0.231 134 A C 0.445 178.054 177.584 0.043 0.000 1.027 134 A CA 0.743 52.806 52.037 0.043 0.000 0.759 134 A CB -0.164 18.871 19.000 0.058 0.000 0.939 134 A HN 0.669 nan 8.150 nan 0.000 0.505 135 Q N 0.755 120.576 119.800 0.035 0.000 2.226 135 Q HA 0.476 4.815 4.340 -0.002 0.000 0.256 135 Q C -0.071 175.951 176.000 0.037 0.000 0.962 135 Q CA -0.436 55.387 55.803 0.032 0.000 0.887 135 Q CB 1.293 30.045 28.738 0.023 0.000 1.282 135 Q HN 0.788 nan 8.270 nan 0.000 0.449 136 T N 1.883 116.460 114.554 0.037 0.000 2.918 136 T HA 0.454 4.803 4.350 -0.002 0.000 0.283 136 T C -1.107 173.611 174.700 0.030 0.000 1.001 136 T CA -0.259 61.866 62.100 0.041 0.000 1.041 136 T CB 0.282 69.176 68.868 0.044 0.000 1.028 136 T HN 0.715 nan 8.240 nan 0.000 0.511 137 N N 1.011 119.729 118.700 0.030 0.000 5.024 137 N HA 0.274 5.013 4.740 -0.002 0.000 0.160 137 N C -0.251 175.271 175.510 0.020 0.000 1.071 137 N CA 0.744 53.808 53.050 0.024 0.000 1.071 137 N CB 0.540 39.037 38.487 0.018 0.000 1.562 137 N HN 0.632 nan 8.380 nan 0.000 0.985 138 S N 1.940 117.654 115.700 0.022 0.000 4.141 138 S HA -0.210 4.259 4.470 -0.002 0.000 0.254 138 S C -0.717 173.892 174.600 0.015 0.000 1.857 138 S CA 0.916 59.126 58.200 0.016 0.000 4.231 138 S CB -0.932 62.273 63.200 0.010 0.000 0.219 138 S HN 0.503 nan 8.310 nan 0.000 0.454 139 M N 2.135 121.738 119.600 0.006 0.000 2.363 139 M HA 0.701 5.180 4.480 -0.002 0.000 0.343 139 M C 0.026 176.319 176.300 -0.011 0.000 1.165 139 M CA -0.269 55.026 55.300 -0.007 0.000 1.046 139 M CB 1.219 33.807 32.600 -0.019 0.000 1.648 139 M HN 0.509 nan 8.290 nan 0.000 0.452 140 V N 2.320 122.215 119.914 -0.031 0.000 2.732 140 V HA 0.640 4.759 4.120 -0.002 0.000 0.310 140 V C -0.485 175.521 176.094 -0.146 0.000 1.053 140 V CA -0.099 62.159 62.300 -0.069 0.000 0.957 140 V CB 2.287 34.071 31.823 -0.065 0.000 1.018 140 V HN 0.969 nan 8.190 nan 0.000 0.452 141 T N 7.244 121.704 114.554 -0.157 0.000 2.807 141 T HA 0.653 5.002 4.350 -0.002 0.000 0.279 141 T C -0.494 174.054 174.700 -0.254 0.000 0.993 141 T CA -0.224 61.766 62.100 -0.183 0.000 0.970 141 T CB 1.092 69.907 68.868 -0.087 0.000 0.950 141 T HN 0.537 nan 8.240 nan 0.000 0.441 142 L N 1.308 122.332 121.223 -0.332 0.000 2.235 142 L HA 1.010 5.349 4.340 -0.002 0.000 0.260 142 L C 0.510 177.296 176.870 -0.140 0.000 1.025 142 L CA -1.184 53.465 54.840 -0.318 0.000 0.836 142 L CB 1.991 43.739 42.059 -0.519 0.000 1.395 142 L HN 0.812 nan 8.230 nan 0.000 0.443 143 G N -0.997 107.837 108.800 0.057 0.000 2.623 143 G HA2 0.529 4.489 3.960 -0.002 0.000 0.290 143 G HA3 0.529 4.489 3.960 -0.002 0.000 0.290 143 G C -2.288 172.856 174.900 0.406 0.000 1.437 143 G CA -0.318 44.953 45.100 0.285 0.000 0.798 143 G HN 0.551 nan 8.290 nan 0.000 0.488 144 c N 0.202 119.038 118.600 0.393 0.000 2.396 144 c HA 0.675 5.244 4.570 -0.002 0.000 0.321 144 c C -0.316 173.870 174.090 0.161 0.000 1.233 144 c CA -0.604 55.837 56.329 0.186 0.000 1.440 144 c CB 0.552 43.038 42.510 -0.040 0.000 2.110 144 c HN 0.803 nan 8.230 nan 0.000 0.473 145 L N 5.283 126.597 121.223 0.151 0.000 2.272 145 L HA 0.728 5.067 4.340 -0.002 0.000 0.289 145 L C -0.683 176.251 176.870 0.106 0.000 1.032 145 L CA 0.250 55.185 54.840 0.159 0.000 0.810 145 L CB 1.084 43.269 42.059 0.210 0.000 1.205 145 L HN 0.485 nan 8.230 nan 0.000 0.422 146 V N 5.989 125.966 119.914 0.104 0.000 2.293 146 V HA 0.465 4.584 4.120 -0.002 0.000 0.275 146 V C -0.089 176.112 176.094 0.179 0.000 1.021 146 V CA -0.592 61.752 62.300 0.074 0.000 0.815 146 V CB 0.841 32.705 31.823 0.067 0.000 1.025 146 V HN 0.796 nan 8.190 nan 0.000 0.448 147 K N 3.041 123.500 120.400 0.098 0.000 2.316 147 K HA 0.658 4.977 4.320 -0.002 0.000 0.251 147 K C 0.645 177.298 176.600 0.089 0.000 0.934 147 K CA 0.106 56.464 56.287 0.118 0.000 0.802 147 K CB 1.861 34.467 32.500 0.177 0.000 1.171 147 K HN 0.840 nan 8.250 nan 0.000 0.426 148 G N 2.918 111.734 108.800 0.027 0.000 2.225 148 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.264 148 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.264 148 G C -0.722 174.209 174.900 0.053 0.000 1.060 148 G CA 0.878 45.985 45.100 0.012 0.000 0.833 148 G HN 0.639 nan 8.290 nan 0.000 0.498 149 Y N -1.907 118.422 120.300 0.049 0.000 2.534 149 Y HA 0.889 5.439 4.550 -0.000 0.000 0.329 149 Y C -0.377 175.678 175.900 0.259 0.000 1.154 149 Y CA -3.294 54.797 58.100 -0.015 0.000 1.192 149 Y CB 1.393 39.660 38.460 -0.323 0.000 1.275 149 Y HN 0.432 nan 8.280 nan 0.000 0.491 150 F N 2.198 122.345 119.950 0.327 0.000 2.669 150 F HA 0.559 5.086 4.527 -0.001 0.000 0.315 150 F C -2.992 173.084 175.800 0.461 0.000 1.109 150 F CA -1.866 56.372 58.000 0.397 0.000 1.028 150 F CB 2.111 41.231 39.000 0.201 0.000 1.287 150 F HN 0.451 nan 8.300 nan 0.000 0.452 151 P HA 0.260 nan 4.420 nan 0.000 0.321 151 P C -1.027 176.290 177.300 0.028 0.000 1.304 151 P CA -0.301 62.483 63.100 -0.527 0.000 0.759 151 P CB 0.829 32.090 31.700 -0.732 0.000 1.385 152 E N 0.185 120.255 120.200 -0.215 0.000 2.398 152 E HA 0.184 4.533 4.350 -0.002 0.000 0.263 152 E C -1.849 174.688 176.600 -0.105 0.000 1.046 152 E CA -0.536 55.754 56.400 -0.184 0.000 0.908 152 E CB -0.435 29.033 29.700 -0.387 0.000 0.963 152 E HN 0.384 nan 8.360 nan 0.000 0.431 153 P HA 0.364 nan 4.420 nan 0.000 0.295 153 P C -0.907 176.329 177.300 -0.106 0.000 1.303 153 P CA -0.685 62.361 63.100 -0.090 0.000 0.907 153 P CB 1.166 32.814 31.700 -0.086 0.000 1.322 154 V N -3.723 116.064 119.914 -0.213 0.000 3.113 154 V HA 0.982 5.101 4.120 -0.002 0.000 0.316 154 V C -0.482 175.518 176.094 -0.156 0.000 1.125 154 V CA -0.755 61.395 62.300 -0.250 0.000 1.026 154 V CB 1.291 32.806 31.823 -0.514 0.000 1.080 154 V HN 0.835 nan 8.190 nan 0.000 0.444 155 T N -0.806 113.665 114.554 -0.139 0.000 2.886 155 T HA 0.797 5.146 4.350 -0.002 0.000 0.292 155 T C -0.931 173.692 174.700 -0.128 0.000 1.012 155 T CA -0.608 61.429 62.100 -0.106 0.000 0.982 155 T CB 1.422 70.241 68.868 -0.082 0.000 1.018 155 T HN 1.075 nan 8.240 nan 0.000 0.451 156 V N 3.073 122.915 119.914 -0.121 0.000 2.540 156 V HA 0.820 4.939 4.120 -0.002 0.000 0.302 156 V C 0.484 176.475 176.094 -0.172 0.000 1.035 156 V CA -0.748 61.438 62.300 -0.190 0.000 0.873 156 V CB 1.553 33.253 31.823 -0.205 0.000 0.992 156 V HN 1.280 nan 8.190 nan 0.000 0.428 157 T N -0.247 114.169 114.554 -0.231 0.000 2.916 157 T HA 0.734 5.083 4.350 -0.002 0.000 0.292 157 T C -1.288 173.240 174.700 -0.287 0.000 1.064 157 T CA -0.702 61.314 62.100 -0.140 0.000 1.011 157 T CB 1.833 70.668 68.868 -0.056 0.000 1.152 157 T HN 0.483 nan 8.240 nan 0.000 0.510 158 W N 0.608 121.898 121.300 -0.016 0.000 2.606 158 W HA 0.547 5.205 4.660 -0.002 0.000 0.332 158 W C -0.016 176.500 176.519 -0.004 0.000 1.052 158 W CA -0.329 57.010 57.345 -0.010 0.000 1.223 158 W CB 0.827 30.276 29.460 -0.018 0.000 1.383 158 W HN 0.765 nan 8.180 nan 0.000 0.524 159 N N 1.878 120.720 118.700 0.235 0.000 2.669 159 N HA -0.235 4.504 4.740 -0.002 0.000 0.266 159 N C 0.403 175.963 175.510 0.083 0.000 1.024 159 N CA 1.436 54.574 53.050 0.145 0.000 0.766 159 N CB -1.488 37.091 38.487 0.154 0.000 0.898 159 N HN 0.549 nan 8.380 nan 0.000 0.548 160 S N -2.066 113.659 115.700 0.041 0.000 3.183 160 S HA -0.221 4.248 4.470 -0.002 0.000 0.380 160 S C 1.459 176.073 174.600 0.024 0.000 1.102 160 S CA 2.245 60.454 58.200 0.015 0.000 1.049 160 S CB -1.218 61.988 63.200 0.010 0.000 0.896 160 S HN 1.424 nan 8.310 nan 0.000 0.534 161 G N -1.538 107.292 108.800 0.049 0.000 2.260 161 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.179 161 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.179 161 G C 0.760 175.693 174.900 0.054 0.000 1.002 161 G CA 0.504 45.632 45.100 0.048 0.000 0.677 161 G HN 0.693 nan 8.290 nan 0.000 0.486 162 S N 0.021 115.758 115.700 0.062 0.000 2.355 162 S HA 0.151 4.620 4.470 -0.002 0.000 0.222 162 S C 1.137 175.768 174.600 0.052 0.000 1.031 162 S CA 0.595 58.826 58.200 0.052 0.000 0.993 162 S CB -0.043 63.190 63.200 0.055 0.000 0.859 162 S HN 0.434 nan 8.310 nan 0.000 0.453 163 L N 2.321 123.593 121.223 0.081 0.000 2.281 163 L HA 0.273 4.612 4.340 -0.002 0.000 0.285 163 L C 0.729 177.638 176.870 0.066 0.000 1.074 163 L CA -0.316 54.556 54.840 0.054 0.000 0.817 163 L CB 1.187 43.276 42.059 0.051 0.000 1.168 163 L HN 0.303 nan 8.230 nan 0.000 0.434 164 S N -0.804 114.901 115.700 0.009 0.000 2.761 164 S HA 0.080 4.549 4.470 -0.002 0.000 0.273 164 S C 0.632 175.201 174.600 -0.052 0.000 1.073 164 S CA -0.359 57.844 58.200 0.006 0.000 1.048 164 S CB 0.418 63.624 63.200 0.010 0.000 0.955 164 S HN 0.410 nan 8.310 nan 0.000 0.500 165 S N 1.006 116.666 115.700 -0.067 0.000 2.592 165 S HA 0.512 4.981 4.470 -0.002 0.000 0.271 165 S C 1.198 175.708 174.600 -0.150 0.000 1.326 165 S CA 0.745 58.886 58.200 -0.099 0.000 1.024 165 S CB 0.458 63.614 63.200 -0.073 0.000 0.921 165 S HN 1.494 nan 8.310 nan 0.000 0.527 166 G N 1.434 110.118 108.800 -0.193 0.000 2.179 166 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.257 166 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.257 166 G C -0.114 174.591 174.900 -0.324 0.000 1.010 166 G CA 0.251 45.207 45.100 -0.240 0.000 0.736 166 G HN 0.742 nan 8.290 nan 0.000 0.513 167 V N 1.597 121.304 119.914 -0.346 0.000 2.483 167 V HA 0.600 4.719 4.120 -0.002 0.000 0.295 167 V C -0.068 175.763 176.094 -0.438 0.000 1.035 167 V CA -0.937 61.190 62.300 -0.289 0.000 0.896 167 V CB 1.745 33.517 31.823 -0.085 0.000 0.986 167 V HN 0.365 nan 8.190 nan 0.000 0.447 168 H N 2.126 121.132 119.070 -0.107 0.000 2.800 168 H HA 0.404 4.959 4.556 -0.001 0.000 0.322 168 H C -0.618 174.524 175.328 -0.310 0.000 0.979 168 H CA -0.377 55.482 56.048 -0.315 0.000 1.277 168 H CB 2.001 31.465 29.762 -0.497 0.000 1.484 168 H HN 0.533 nan 8.280 nan 0.000 0.512 169 T N 5.045 119.509 114.554 -0.151 0.000 2.756 169 T HA 0.303 4.652 4.350 -0.002 0.000 0.290 169 T C 0.164 174.803 174.700 -0.101 0.000 0.985 169 T CA -0.512 61.585 62.100 -0.006 0.000 0.955 169 T CB 0.086 68.998 68.868 0.074 0.000 0.930 169 T HN 0.171 nan 8.240 nan 0.000 0.451 170 F N 3.822 123.845 119.950 0.121 0.000 2.384 170 F HA 0.404 4.930 4.527 -0.001 0.000 0.338 170 F C -1.693 174.159 175.800 0.088 0.000 1.103 170 F CA -2.557 55.500 58.000 0.096 0.000 1.157 170 F CB 0.024 39.075 39.000 0.085 0.000 1.167 170 F HN 0.333 nan 8.300 nan 0.000 0.529 171 P HA 0.091 nan 4.420 nan 0.000 0.266 171 P C -0.766 176.647 177.300 0.189 0.000 1.193 171 P CA -0.203 62.996 63.100 0.164 0.000 0.770 171 P CB 0.387 32.169 31.700 0.136 0.000 0.836 172 A N 2.590 125.510 122.820 0.166 0.000 2.386 172 A HA 0.407 4.727 4.320 -0.002 0.000 0.248 172 A C -0.169 177.554 177.584 0.230 0.000 1.082 172 A CA -0.126 52.033 52.037 0.203 0.000 0.789 172 A CB 0.182 19.284 19.000 0.171 0.000 1.025 172 A HN 0.386 nan 8.150 nan 0.000 0.490 173 V N 1.819 121.863 119.914 0.218 0.000 2.769 173 V HA 0.459 4.578 4.120 -0.002 0.000 0.312 173 V C -0.597 175.567 176.094 0.115 0.000 1.061 173 V CA -0.562 61.835 62.300 0.162 0.000 0.931 173 V CB 1.671 33.545 31.823 0.084 0.000 1.010 173 V HN 0.848 nan 8.190 nan 0.000 0.433 174 L N 4.194 125.419 121.223 0.002 0.000 2.296 174 L HA 0.650 4.989 4.340 -0.002 0.000 0.286 174 L C -0.483 176.294 176.870 -0.156 0.000 1.023 174 L CA 0.540 55.227 54.840 -0.255 0.000 0.812 174 L CB 1.249 43.071 42.059 -0.396 0.000 1.223 174 L HN 0.799 nan 8.230 nan 0.000 0.421 175 Q N 3.184 122.884 119.800 -0.166 0.000 2.331 175 Q HA 0.434 4.773 4.340 -0.002 0.000 0.272 175 Q C -0.602 175.320 176.000 -0.130 0.000 1.062 175 Q CA -0.221 55.511 55.803 -0.118 0.000 0.806 175 Q CB 1.963 30.659 28.738 -0.070 0.000 1.312 175 Q HN 0.921 nan 8.270 nan 0.000 0.431 176 S N 3.199 118.831 115.700 -0.114 0.000 3.242 176 S HA -0.190 4.279 4.470 -0.002 0.000 0.357 176 S C -0.232 174.264 174.600 -0.174 0.000 0.897 176 S CA 0.910 59.038 58.200 -0.120 0.000 1.349 176 S CB -1.222 61.924 63.200 -0.089 0.000 0.981 176 S HN 0.967 nan 8.310 nan 0.000 0.558 177 D N -0.218 120.047 120.400 -0.225 0.000 2.782 177 D HA -0.199 4.440 4.640 -0.002 0.000 0.230 177 D C -0.074 175.995 176.300 -0.384 0.000 1.165 177 D CA 1.832 55.614 54.000 -0.363 0.000 0.664 177 D CB -1.053 39.498 40.800 -0.415 0.000 1.056 177 D HN 0.821 nan 8.370 nan 0.000 0.423 178 L N -0.998 120.061 121.223 -0.274 0.000 2.424 178 L HA 0.454 4.793 4.340 -0.002 0.000 0.258 178 L C -0.352 176.338 176.870 -0.300 0.000 0.995 178 L CA -1.086 53.637 54.840 -0.194 0.000 0.821 178 L CB 1.591 43.580 42.059 -0.117 0.000 1.383 178 L HN -0.235 nan 8.230 nan 0.000 0.410 179 Y N -0.070 120.061 120.300 -0.281 0.000 2.352 179 Y HA 0.661 5.211 4.550 -0.000 0.000 0.326 179 Y C 0.129 175.684 175.900 -0.575 0.000 1.166 179 Y CA -0.402 57.380 58.100 -0.531 0.000 1.182 179 Y CB 2.245 40.127 38.460 -0.964 0.000 1.216 179 Y HN 0.378 nan 8.280 nan 0.000 0.474 180 T N 4.606 119.106 114.554 -0.090 0.000 2.952 180 T HA 0.636 4.985 4.350 -0.002 0.000 0.305 180 T C -1.506 173.278 174.700 0.141 0.000 1.064 180 T CA -0.699 61.419 62.100 0.030 0.000 1.008 180 T CB 1.161 70.053 68.868 0.040 0.000 1.078 180 T HN 0.462 nan 8.240 nan 0.000 0.459 181 L N 0.215 121.572 121.223 0.224 0.000 2.409 181 L HA 1.041 5.380 4.340 -0.002 0.000 0.255 181 L C -0.396 176.596 176.870 0.203 0.000 1.027 181 L CA -0.981 53.994 54.840 0.225 0.000 0.834 181 L CB 1.593 43.811 42.059 0.266 0.000 1.426 181 L HN 0.669 nan 8.230 nan 0.000 0.411 182 S N -0.454 115.381 115.700 0.226 0.000 2.634 182 S HA 0.913 5.382 4.470 -0.002 0.000 0.296 182 S C -0.594 174.242 174.600 0.393 0.000 1.104 182 S CA -0.418 57.920 58.200 0.231 0.000 0.920 182 S CB 1.472 64.746 63.200 0.122 0.000 1.111 182 S HN 1.138 nan 8.310 nan 0.000 0.493 183 S N 0.634 116.567 115.700 0.389 0.000 2.547 183 S HA 0.747 5.216 4.470 -0.002 0.000 0.281 183 S C -0.818 174.110 174.600 0.547 0.000 1.118 183 S CA -0.466 58.031 58.200 0.495 0.000 0.947 183 S CB 1.199 64.654 63.200 0.424 0.000 1.053 183 S HN 1.340 nan 8.310 nan 0.000 0.482 184 S N 2.813 118.794 115.700 0.468 0.000 2.532 184 S HA 0.858 5.327 4.470 -0.002 0.000 0.301 184 S C -0.880 173.676 174.600 -0.074 0.000 1.083 184 S CA -0.702 57.641 58.200 0.237 0.000 1.025 184 S CB 1.575 64.954 63.200 0.298 0.000 1.056 184 S HN 0.970 nan 8.310 nan 0.000 0.494 185 V N 1.784 121.442 119.914 -0.426 0.000 2.841 185 V HA 0.744 4.863 4.120 -0.002 0.000 0.310 185 V C -1.066 174.764 176.094 -0.440 0.000 1.090 185 V CA -0.173 61.729 62.300 -0.663 0.000 0.930 185 V CB 2.401 33.361 31.823 -1.437 0.000 1.014 185 V HN 1.147 nan 8.190 nan 0.000 0.425 186 T N 5.799 120.163 114.554 -0.317 0.000 2.812 186 T HA 0.697 5.046 4.350 -0.002 0.000 0.282 186 T C -0.675 173.907 174.700 -0.197 0.000 0.990 186 T CA -0.360 61.609 62.100 -0.217 0.000 0.960 186 T CB 1.296 70.091 68.868 -0.121 0.000 0.948 186 T HN 1.104 nan 8.240 nan 0.000 0.438 187 V N 1.315 121.124 119.914 -0.174 0.000 3.007 187 V HA 0.773 4.892 4.120 -0.002 0.000 0.311 187 V C -3.143 172.923 176.094 -0.048 0.000 1.120 187 V CA -3.417 58.818 62.300 -0.109 0.000 0.980 187 V CB 1.747 33.504 31.823 -0.111 0.000 1.033 187 V HN 0.458 nan 8.190 nan 0.000 0.429 188 P HA 0.087 nan 4.420 nan 0.000 0.264 188 P C 1.000 178.333 177.300 0.055 0.000 1.183 188 P CA 0.627 63.737 63.100 0.016 0.000 0.763 188 P CB 0.855 32.565 31.700 0.017 0.000 0.807 189 S N 2.441 118.175 115.700 0.058 0.000 2.382 189 S HA -0.149 4.320 4.470 -0.002 0.000 0.228 189 S C 1.829 176.499 174.600 0.117 0.000 1.027 189 S CA 1.956 60.215 58.200 0.097 0.000 0.991 189 S CB -0.721 62.523 63.200 0.074 0.000 0.823 189 S HN 0.600 nan 8.310 nan 0.000 0.469 190 S N -0.164 115.582 115.700 0.076 0.000 2.428 190 S HA -0.044 4.425 4.470 -0.002 0.000 0.230 190 S C 1.717 176.361 174.600 0.073 0.000 1.014 190 S CA 1.327 59.562 58.200 0.059 0.000 0.957 190 S CB -1.117 62.105 63.200 0.037 0.000 0.784 190 S HN 0.521 nan 8.310 nan 0.000 0.499 191 T N 0.228 114.840 114.554 0.096 0.000 3.098 191 T HA 0.053 4.402 4.350 -0.002 0.000 0.266 191 T C -0.237 174.587 174.700 0.207 0.000 1.145 191 T CA 0.661 62.829 62.100 0.113 0.000 1.092 191 T CB -0.304 68.619 68.868 0.091 0.000 0.908 191 T HN 0.686 nan 8.240 nan 0.000 0.526 192 W N 1.521 122.819 121.300 -0.004 0.000 3.138 192 W HA 0.417 5.077 4.660 -0.001 0.000 0.331 192 W C -2.452 174.071 176.519 0.006 0.000 1.166 192 W CA -2.212 55.134 57.345 0.002 0.000 1.212 192 W CB 1.562 31.019 29.460 -0.005 0.000 1.399 192 W HN -0.294 nan 8.180 nan 0.000 0.514 193 P HA -0.036 nan 4.420 nan 0.000 0.245 193 P C 0.952 178.049 177.300 -0.338 0.000 1.212 193 P CA 0.864 63.310 63.100 -1.090 0.000 0.774 193 P CB 0.278 31.330 31.700 -1.079 0.000 0.999 194 S N 0.740 116.347 115.700 -0.154 0.000 2.377 194 S HA -0.178 4.291 4.470 -0.002 0.000 0.224 194 S C 0.922 175.525 174.600 0.004 0.000 1.042 194 S CA 1.321 59.488 58.200 -0.055 0.000 1.086 194 S CB -0.948 62.242 63.200 -0.016 0.000 0.995 194 S HN 0.202 nan 8.310 nan 0.000 0.428 195 E N 2.675 122.915 120.200 0.067 0.000 1.944 195 E HA 0.286 4.635 4.350 -0.002 0.000 0.272 195 E C -0.463 176.244 176.600 0.178 0.000 1.195 195 E CA -0.009 56.455 56.400 0.107 0.000 0.926 195 E CB -0.447 29.322 29.700 0.115 0.000 1.051 195 E HN 0.198 nan 8.360 nan 0.000 0.404 196 T N 1.924 116.560 114.554 0.137 0.000 2.723 196 T HA -0.024 4.325 4.350 -0.002 0.000 0.260 196 T C -0.008 174.835 174.700 0.239 0.000 1.019 196 T CA 0.362 62.569 62.100 0.179 0.000 1.155 196 T CB 0.061 68.999 68.868 0.117 0.000 1.024 196 T HN 0.069 nan 8.240 nan 0.000 0.491 197 V N 4.782 124.890 119.914 0.323 0.000 2.444 197 V HA 0.550 4.669 4.120 -0.002 0.000 0.294 197 V C 0.232 176.528 176.094 0.335 0.000 1.022 197 V CA -0.732 61.750 62.300 0.303 0.000 0.850 197 V CB 2.215 34.153 31.823 0.193 0.000 0.992 197 V HN 0.984 nan 8.190 nan 0.000 0.426 198 T N 3.342 118.095 114.554 0.332 0.000 2.912 198 T HA 0.461 4.810 4.350 -0.002 0.000 0.299 198 T C -0.314 174.447 174.700 0.101 0.000 1.052 198 T CA -0.472 61.749 62.100 0.203 0.000 0.996 198 T CB 1.563 70.493 68.868 0.104 0.000 1.070 198 T HN 0.987 nan 8.240 nan 0.000 0.465 199 c N 2.370 120.819 118.600 -0.253 0.000 2.366 199 c HA 0.833 5.402 4.570 -0.002 0.000 0.345 199 c C -0.283 173.563 174.090 -0.407 0.000 1.209 199 c CA -1.099 54.745 56.329 -0.807 0.000 2.050 199 c CB -0.522 41.184 42.510 -1.340 0.000 2.359 199 c HN 0.925 nan 8.230 nan 0.000 0.527 200 N N 1.163 119.631 118.700 -0.387 0.000 2.407 200 N HA 0.600 5.339 4.740 -0.002 0.000 0.277 200 N C -1.328 174.042 175.510 -0.233 0.000 0.995 200 N CA -0.578 52.337 53.050 -0.225 0.000 0.903 200 N CB 1.861 40.262 38.487 -0.144 0.000 1.218 200 N HN 0.626 nan 8.380 nan 0.000 0.487 201 V N 0.885 120.685 119.914 -0.189 0.000 2.378 201 V HA 0.776 4.895 4.120 -0.002 0.000 0.288 201 V C -0.153 175.863 176.094 -0.130 0.000 1.016 201 V CA -0.919 61.273 62.300 -0.180 0.000 0.840 201 V CB 1.078 32.786 31.823 -0.191 0.000 0.994 201 V HN 0.821 nan 8.190 nan 0.000 0.431 202 A N 3.144 125.893 122.820 -0.118 0.000 2.292 202 A HA 0.636 4.955 4.320 -0.002 0.000 0.319 202 A C -0.283 177.267 177.584 -0.056 0.000 1.206 202 A CA -0.440 51.549 52.037 -0.080 0.000 0.835 202 A CB 0.413 19.367 19.000 -0.077 0.000 1.164 202 A HN 0.992 nan 8.150 nan 0.000 0.505 203 H N 4.642 123.619 119.070 -0.154 0.000 2.418 203 H HA 0.235 4.790 4.556 -0.002 0.000 0.238 203 H C -2.076 173.189 175.328 -0.104 0.000 1.403 203 H CA -1.940 54.007 56.048 -0.168 0.000 1.419 203 H CB 0.977 30.635 29.762 -0.174 0.000 1.463 203 H HN 0.416 nan 8.280 nan 0.000 0.515 204 P HA -0.324 nan 4.420 nan 0.000 0.216 204 P C 1.412 178.507 177.300 -0.341 0.000 1.062 204 P CA 2.803 65.753 63.100 -0.249 0.000 0.995 204 P CB -0.038 31.538 31.700 -0.207 0.000 0.762 205 A N -1.005 121.497 122.820 -0.529 0.000 2.139 205 A HA -0.188 4.131 4.320 -0.002 0.000 0.221 205 A C 2.107 179.541 177.584 -0.250 0.000 1.159 205 A CA 2.327 54.144 52.037 -0.367 0.000 0.662 205 A CB -1.276 17.536 19.000 -0.314 0.000 0.796 205 A HN 0.436 nan 8.150 nan 0.000 0.463 206 S N -2.550 112.974 115.700 -0.293 0.000 2.539 206 S HA 0.223 4.692 4.470 -0.002 0.000 0.221 206 S C 0.681 175.276 174.600 -0.010 0.000 0.987 206 S CA 0.864 59.059 58.200 -0.009 0.000 0.929 206 S CB -0.288 63.076 63.200 0.274 0.000 0.832 206 S HN 1.010 nan 8.310 nan 0.000 0.492 207 S N 0.381 116.042 115.700 -0.065 0.000 3.521 207 S HA -0.146 4.323 4.470 -0.002 0.000 0.328 207 S C 0.174 174.765 174.600 -0.014 0.000 1.165 207 S CA 1.032 59.207 58.200 -0.041 0.000 0.941 207 S CB -2.703 60.480 63.200 -0.027 0.000 0.951 207 S HN 0.701 nan 8.310 nan 0.000 0.539 208 T N 2.068 116.625 114.554 0.006 0.000 2.837 208 T HA 0.556 4.905 4.350 -0.002 0.000 0.285 208 T C -0.039 174.661 174.700 0.000 0.000 0.984 208 T CA -0.376 61.739 62.100 0.025 0.000 1.049 208 T CB 1.329 70.248 68.868 0.084 0.000 0.947 208 T HN 0.501 nan 8.240 nan 0.000 0.472 209 K N 2.484 122.874 120.400 -0.017 0.000 2.513 209 K HA 0.696 5.015 4.320 -0.002 0.000 0.251 209 K C -1.749 174.826 176.600 -0.042 0.000 0.939 209 K CA -0.694 55.571 56.287 -0.037 0.000 0.793 209 K CB 1.441 33.918 32.500 -0.039 0.000 1.241 209 K HN 0.398 nan 8.250 nan 0.000 0.431 210 V N 1.006 120.882 119.914 -0.063 0.000 3.078 210 V HA 0.482 4.601 4.120 -0.002 0.000 0.311 210 V C -1.300 174.747 176.094 -0.079 0.000 1.138 210 V CA -1.008 61.255 62.300 -0.063 0.000 1.007 210 V CB 2.178 33.961 31.823 -0.067 0.000 1.045 210 V HN 0.844 nan 8.190 nan 0.000 0.432 211 D N 1.335 121.699 120.400 -0.060 0.000 2.481 211 D HA 0.717 5.356 4.640 -0.002 0.000 0.244 211 D C -0.783 175.492 176.300 -0.040 0.000 1.057 211 D CA -0.483 53.480 54.000 -0.062 0.000 0.848 211 D CB 2.196 42.974 40.800 -0.036 0.000 1.388 211 D HN 0.588 nan 8.370 nan 0.000 0.475 212 K N 1.293 121.667 120.400 -0.044 0.000 2.545 212 K HA 0.290 4.609 4.320 -0.002 0.000 0.252 212 K C -1.050 175.583 176.600 0.055 0.000 0.948 212 K CA -0.754 55.536 56.287 0.005 0.000 0.827 212 K CB 1.134 33.631 32.500 -0.005 0.000 1.128 212 K HN 0.159 nan 8.250 nan 0.000 0.429 213 K N 5.316 125.771 120.400 0.091 0.000 2.249 213 K HA 0.246 4.565 4.320 -0.002 0.000 0.280 213 K C -0.365 176.353 176.600 0.196 0.000 1.033 213 K CA -0.604 55.773 56.287 0.149 0.000 0.946 213 K CB 0.550 33.128 32.500 0.129 0.000 1.005 213 K HN 0.586 nan 8.250 nan 0.000 0.469 214 I N 5.685 126.424 120.570 0.282 0.000 2.281 214 I HA 0.104 4.273 4.170 -0.002 0.000 0.293 214 I C 0.023 176.420 176.117 0.466 0.000 1.085 214 I CA -0.515 60.983 61.300 0.330 0.000 1.257 214 I CB 0.386 38.556 38.000 0.283 0.000 1.430 214 I HN 0.214 nan 8.210 nan 0.000 0.489 215 V N 8.770 128.880 119.914 0.326 0.000 2.481 215 V HA 0.330 4.449 4.120 -0.002 0.000 0.286 215 V C -1.900 174.361 176.094 0.278 0.000 1.042 215 V CA -1.659 60.786 62.300 0.241 0.000 0.928 215 V CB 1.210 33.108 31.823 0.126 0.000 0.986 215 V HN 0.552 nan 8.190 nan 0.000 0.462 216 P HA 0.146 nan 4.420 nan 0.000 0.265 216 P C -0.334 177.034 177.300 0.113 0.000 1.193 216 P CA 0.015 63.189 63.100 0.123 0.000 0.765 216 P CB 0.324 31.919 31.700 -0.174 0.000 0.823 217 R N 2.337 122.924 120.500 0.145 0.000 2.442 217 R HA 0.363 4.702 4.340 -0.002 0.000 0.291 217 R C -0.320 176.013 176.300 0.056 0.000 1.069 217 R CA 0.008 56.164 56.100 0.092 0.000 1.022 217 R CB 0.242 30.599 30.300 0.094 0.000 0.976 217 R HN 0.444 nan 8.270 nan 0.000 0.443 218 D N 0.910 121.332 120.400 0.037 0.000 2.756 218 D HA 0.247 4.886 4.640 -0.002 0.000 0.226 218 D C -0.273 176.037 176.300 0.017 0.000 1.186 218 D CA -0.500 53.512 54.000 0.020 0.000 0.845 218 D CB 1.471 42.277 40.800 0.010 0.000 1.610 218 D HN 0.438 nan 8.370 nan 0.000 0.465 219 C N 0.000 119.307 119.300 0.012 0.000 2.653 219 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 219 C CA 0.000 59.024 59.018 0.009 0.000 1.963 219 C CB 0.000 27.744 27.740 0.007 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568