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 1mf2_1_N DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG LVQPGGSRKL ScAASGFTFM RFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTALY YcARSGGIEM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGNSM VTLGcLVKGY FPEPVTVTWN DATA SEQUENCE SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SPRPSETVTc NVAHPASSTK DATA SEQUENCE VDKKIVPRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.205 176.300 -0.158 0.000 2.045 1 D CA 0.000 53.935 54.000 -0.108 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.081 0.000 0.688 2 V N 2.447 122.120 119.914 -0.402 0.000 2.540 2 V HA 0.212 4.337 4.120 0.008 0.000 0.297 2 V C 0.261 176.177 176.094 -0.296 0.000 1.024 2 V CA 0.586 62.562 62.300 -0.541 0.000 1.105 2 V CB 0.805 31.746 31.823 -1.469 0.000 0.938 2 V HN 0.418 nan 8.190 nan 0.000 0.482 3 Q N 4.980 124.748 119.800 -0.054 0.000 2.289 3 Q HA 0.593 4.938 4.340 0.008 0.000 0.270 3 Q C -1.914 174.124 176.000 0.065 0.000 1.038 3 Q CA -0.649 55.149 55.803 -0.008 0.000 0.812 3 Q CB 2.251 30.988 28.738 -0.003 0.000 1.300 3 Q HN 0.716 nan 8.270 nan 0.000 0.427 4 L N 3.211 124.460 121.223 0.043 0.000 2.409 4 L HA 0.629 4.974 4.340 0.008 0.000 0.272 4 L C -0.990 175.902 176.870 0.037 0.000 0.980 4 L CA -0.911 53.954 54.840 0.042 0.000 0.826 4 L CB 2.308 44.395 42.059 0.047 0.000 1.268 4 L HN 0.318 nan 8.230 nan 0.000 0.407 5 V N 2.370 122.289 119.914 0.008 0.000 2.447 5 V HA 0.300 4.425 4.120 0.008 0.000 0.292 5 V C -0.455 175.662 176.094 0.039 0.000 1.021 5 V CA -0.689 61.628 62.300 0.029 0.000 0.850 5 V CB 1.962 33.793 31.823 0.013 0.000 1.005 5 V HN 0.678 nan 8.190 nan 0.000 0.426 6 E N 2.721 122.974 120.200 0.089 0.000 2.313 6 E HA 0.738 5.093 4.350 0.008 0.000 0.272 6 E C 0.093 176.762 176.600 0.114 0.000 1.038 6 E CA -0.195 56.296 56.400 0.152 0.000 0.863 6 E CB 1.529 31.378 29.700 0.249 0.000 1.060 6 E HN 0.839 nan 8.360 nan 0.000 0.402 7 S N -0.243 115.529 115.700 0.120 0.000 2.688 7 S HA 0.743 5.218 4.470 0.008 0.000 0.275 7 S C 0.650 175.283 174.600 0.055 0.000 1.175 7 S CA -0.387 57.853 58.200 0.067 0.000 0.818 7 S CB 1.416 64.642 63.200 0.043 0.000 1.157 7 S HN 0.976 nan 8.310 nan 0.000 0.482 8 G N -0.437 108.373 108.800 0.016 0.000 2.232 8 G HA2 0.003 3.968 3.960 0.008 0.000 0.226 8 G HA3 0.003 3.968 3.960 0.008 0.000 0.226 8 G C 0.849 175.718 174.900 -0.052 0.000 0.996 8 G CA 0.266 45.355 45.100 -0.019 0.000 0.626 8 G HN 1.632 nan 8.290 nan 0.000 0.509 9 G N -0.170 108.610 108.800 -0.033 0.000 2.661 9 G HA2 0.659 4.625 3.960 0.008 0.000 0.272 9 G HA3 0.659 4.625 3.960 0.008 0.000 0.272 9 G C 0.772 175.649 174.900 -0.038 0.000 1.296 9 G CA 1.362 46.440 45.100 -0.037 0.000 0.998 9 G HN 1.935 nan 8.290 nan 0.000 0.553 10 G N -2.008 106.774 108.800 -0.030 0.000 2.352 10 G HA2 0.452 4.417 3.960 0.008 0.000 0.283 10 G HA3 0.452 4.417 3.960 0.008 0.000 0.283 10 G C -1.693 173.194 174.900 -0.023 0.000 1.308 10 G CA -0.277 44.802 45.100 -0.034 0.000 0.892 10 G HN 1.338 nan 8.290 nan 0.000 0.504 11 L N 0.817 122.028 121.223 -0.020 0.000 2.275 11 L HA 0.785 5.130 4.340 0.008 0.000 0.288 11 L C -0.030 176.853 176.870 0.021 0.000 1.046 11 L CA -0.613 54.231 54.840 0.008 0.000 0.805 11 L CB 1.305 43.371 42.059 0.012 0.000 1.193 11 L HN 0.828 nan 8.230 nan 0.000 0.426 12 V N 2.893 122.828 119.914 0.035 0.000 2.823 12 V HA 0.551 4.676 4.120 0.008 0.000 0.312 12 V C -0.368 175.756 176.094 0.051 0.000 1.072 12 V CA -1.001 61.313 62.300 0.023 0.000 0.937 12 V CB 1.581 33.398 31.823 -0.010 0.000 1.013 12 V HN 0.694 nan 8.190 nan 0.000 0.430 13 Q N 1.745 121.570 119.800 0.041 0.000 2.340 13 Q HA 0.350 4.695 4.340 0.008 0.000 0.249 13 Q C -2.528 173.496 176.000 0.040 0.000 0.957 13 Q CA -1.724 54.107 55.803 0.047 0.000 0.882 13 Q CB 1.143 29.901 28.738 0.033 0.000 1.235 13 Q HN 0.472 nan 8.270 nan 0.000 0.439 14 P HA -0.001 nan 4.420 nan 0.000 0.264 14 P C 0.527 177.845 177.300 0.030 0.000 1.193 14 P CA 0.953 64.079 63.100 0.044 0.000 0.763 14 P CB 0.365 32.090 31.700 0.042 0.000 0.810 15 G N 1.890 110.709 108.800 0.031 0.000 2.194 15 G HA2 -0.160 3.805 3.960 0.008 0.000 0.236 15 G HA3 -0.160 3.805 3.960 0.008 0.000 0.236 15 G C 0.662 175.568 174.900 0.009 0.000 0.987 15 G CA -0.156 44.957 45.100 0.021 0.000 0.635 15 G HN 0.859 nan 8.290 nan 0.000 0.520 16 G N -0.403 108.401 108.800 0.005 0.000 2.516 16 G HA2 0.603 4.568 3.960 0.008 0.000 0.276 16 G HA3 0.603 4.568 3.960 0.008 0.000 0.276 16 G C -0.013 174.864 174.900 -0.038 0.000 1.390 16 G CA 0.718 45.809 45.100 -0.014 0.000 1.050 16 G HN 1.068 nan 8.290 nan 0.000 0.519 17 S N -1.484 114.179 115.700 -0.062 0.000 2.549 17 S HA 0.755 5.230 4.470 0.008 0.000 0.280 17 S C -0.520 174.002 174.600 -0.130 0.000 1.109 17 S CA -0.609 57.528 58.200 -0.105 0.000 0.905 17 S CB 2.429 65.573 63.200 -0.093 0.000 1.081 17 S HN 0.672 nan 8.310 nan 0.000 0.477 18 R N 1.108 121.489 120.500 -0.198 0.000 2.561 18 R HA 0.368 4.713 4.340 0.008 0.000 0.266 18 R C -1.910 174.223 176.300 -0.278 0.000 1.091 18 R CA -0.529 55.446 56.100 -0.208 0.000 0.927 18 R CB 1.400 31.574 30.300 -0.209 0.000 1.240 18 R HN 0.573 nan 8.270 nan 0.000 0.449 19 K N 5.739 126.013 120.400 -0.210 0.000 2.339 19 K HA 0.386 4.711 4.320 0.008 0.000 0.264 19 K C -0.928 175.584 176.600 -0.147 0.000 0.986 19 K CA -0.512 55.656 56.287 -0.197 0.000 0.866 19 K CB 0.817 33.244 32.500 -0.123 0.000 1.103 19 K HN 0.476 nan 8.250 nan 0.000 0.441 20 L N 2.602 123.675 121.223 -0.251 0.000 2.334 20 L HA 0.364 4.710 4.340 0.008 0.000 0.277 20 L C 0.097 177.005 176.870 0.062 0.000 1.075 20 L CA -0.623 54.110 54.840 -0.178 0.000 0.804 20 L CB 1.662 43.437 42.059 -0.473 0.000 1.174 20 L HN 0.627 nan 8.230 nan 0.000 0.438 21 S N 0.515 116.322 115.700 0.178 0.000 2.704 21 S HA 0.552 5.027 4.470 0.008 0.000 0.305 21 S C -0.849 173.890 174.600 0.232 0.000 1.107 21 S CA -0.619 57.683 58.200 0.169 0.000 0.993 21 S CB 2.151 65.411 63.200 0.101 0.000 1.110 21 S HN 0.748 nan 8.310 nan 0.000 0.534 22 c N 2.144 120.756 118.600 0.019 0.000 2.781 22 c HA 0.730 5.305 4.570 0.008 0.000 0.348 22 c C -0.220 173.749 174.090 -0.202 0.000 1.051 22 c CA -0.571 55.729 56.329 -0.048 0.000 1.347 22 c CB -1.086 41.319 42.510 -0.176 0.000 1.846 22 c HN 0.956 nan 8.230 nan 0.000 0.473 23 A N 4.753 127.479 122.820 -0.157 0.000 2.310 23 A HA 0.724 5.049 4.320 0.008 0.000 0.300 23 A C 0.602 178.064 177.584 -0.203 0.000 1.269 23 A CA 0.453 52.361 52.037 -0.215 0.000 0.909 23 A CB 0.242 19.160 19.000 -0.136 0.000 1.144 23 A HN 1.814 nan 8.150 nan 0.000 0.540 24 A N 2.659 125.270 122.820 -0.349 0.000 2.271 24 A HA 0.850 5.175 4.320 0.008 0.000 0.288 24 A C 0.413 177.860 177.584 -0.229 0.000 1.094 24 A CA -0.253 51.644 52.037 -0.234 0.000 0.828 24 A CB 0.690 19.447 19.000 -0.406 0.000 1.091 24 A HN 1.112 nan 8.150 nan 0.000 0.493 25 S N -1.966 113.696 115.700 -0.063 0.000 2.578 25 S HA 0.577 5.052 4.470 0.008 0.000 0.272 25 S C 0.298 174.964 174.600 0.110 0.000 1.145 25 S CA 0.252 58.414 58.200 -0.065 0.000 0.835 25 S CB 1.435 64.612 63.200 -0.040 0.000 1.104 25 S HN 2.510 nan 8.310 nan 0.000 0.458 26 G N 0.716 109.546 108.800 0.050 0.000 2.148 26 G HA2 -0.178 3.787 3.960 0.008 0.000 0.254 26 G HA3 -0.178 3.787 3.960 0.008 0.000 0.254 26 G C -0.253 174.790 174.900 0.237 0.000 0.981 26 G CA 0.971 46.133 45.100 0.103 0.000 0.670 26 G HN 1.656 nan 8.290 nan 0.000 0.528 27 F N -2.504 117.405 119.950 -0.069 0.000 2.703 27 F HA 0.635 5.168 4.527 0.009 0.000 0.308 27 F C 0.016 175.874 175.800 0.098 0.000 1.126 27 F CA -1.179 56.802 58.000 -0.031 0.000 0.959 27 F CB 0.341 39.215 39.000 -0.210 0.000 1.297 27 F HN 0.510 nan 8.300 nan 0.000 0.441 28 T N 0.638 115.314 114.554 0.202 0.000 3.416 28 T HA 0.084 4.439 4.350 0.008 0.000 0.247 28 T C 0.868 175.691 174.700 0.206 0.000 0.973 28 T CA -0.120 62.076 62.100 0.159 0.000 1.166 28 T CB -0.914 68.088 68.868 0.224 0.000 1.040 28 T HN 0.640 nan 8.240 nan 0.000 0.746 29 F N 4.351 124.120 119.950 -0.301 0.000 2.085 29 F HA -0.236 4.296 4.527 0.008 0.000 0.299 29 F C 2.124 177.953 175.800 0.048 0.000 1.096 29 F CA 2.177 60.015 58.000 -0.269 0.000 1.227 29 F CB -0.422 38.348 39.000 -0.385 0.000 0.983 29 F HN 0.661 nan 8.300 nan 0.000 0.482 30 M N -0.486 119.075 119.600 -0.065 0.000 2.706 30 M HA -0.029 4.456 4.480 0.008 0.000 0.251 30 M C 1.132 177.346 176.300 -0.144 0.000 1.070 30 M CA 1.404 56.602 55.300 -0.170 0.000 1.073 30 M CB -0.435 32.137 32.600 -0.048 0.000 1.449 30 M HN 0.079 nan 8.290 nan 0.000 0.531 31 R N -0.190 120.266 120.500 -0.073 0.000 2.365 31 R HA 0.306 4.651 4.340 0.008 0.000 0.223 31 R C -0.659 175.357 176.300 -0.473 0.000 0.899 31 R CA 0.158 56.111 56.100 -0.245 0.000 1.059 31 R CB 0.352 30.479 30.300 -0.289 0.000 1.086 31 R HN 0.316 nan 8.270 nan 0.000 0.522 32 F N 0.217 120.139 119.950 -0.048 0.000 2.522 32 F HA 0.496 5.028 4.527 0.009 0.000 0.324 32 F C 1.059 176.804 175.800 -0.092 0.000 1.077 32 F CA -1.104 56.902 58.000 0.010 0.000 0.944 32 F CB 1.357 40.463 39.000 0.178 0.000 1.175 32 F HN -0.141 nan 8.300 nan 0.000 0.468 33 G N 2.724 111.614 108.800 0.150 0.000 2.476 33 G HA2 0.540 4.505 3.960 0.008 0.000 0.269 33 G HA3 0.540 4.505 3.960 0.008 0.000 0.269 33 G C -0.585 174.330 174.900 0.025 0.000 1.195 33 G CA -0.590 44.515 45.100 0.008 0.000 0.843 33 G HN 0.359 nan 8.290 nan 0.000 0.545 34 M N 0.477 119.953 119.600 -0.205 0.000 2.716 34 M HA 0.498 4.984 4.480 0.008 0.000 0.307 34 M C -0.496 175.683 176.300 -0.202 0.000 1.223 34 M CA -0.659 54.582 55.300 -0.099 0.000 0.871 34 M CB 2.128 34.701 32.600 -0.046 0.000 1.739 34 M HN 0.540 nan 8.290 nan 0.000 0.475 35 H N -1.172 117.870 119.070 -0.046 0.000 2.908 35 H HA 0.482 5.043 4.556 0.009 0.000 0.350 35 H C -1.640 173.591 175.328 -0.160 0.000 1.217 35 H CA -0.272 55.827 56.048 0.085 0.000 1.168 35 H CB 2.089 31.937 29.762 0.142 0.000 1.891 35 H HN 0.691 nan 8.280 nan 0.000 0.566 36 W N 1.092 122.563 121.300 0.286 0.000 2.884 36 W HA 0.457 5.122 4.660 0.008 0.000 0.336 36 W C -1.155 175.482 176.519 0.197 0.000 1.038 36 W CA -0.406 57.073 57.345 0.223 0.000 1.247 36 W CB 1.626 31.213 29.460 0.211 0.000 1.351 36 W HN 0.115 nan 8.180 nan 0.000 0.446 37 V N 4.518 124.710 119.914 0.464 0.000 2.680 37 V HA 0.648 4.773 4.120 0.008 0.000 0.309 37 V C -0.084 176.282 176.094 0.454 0.000 1.052 37 V CA -1.147 61.393 62.300 0.400 0.000 0.908 37 V CB 1.931 33.947 31.823 0.322 0.000 1.001 37 V HN 0.561 nan 8.190 nan 0.000 0.431 38 R N 3.062 123.720 120.500 0.264 0.000 2.888 38 R HA 0.852 5.197 4.340 0.008 0.000 0.266 38 R C -1.144 175.222 176.300 0.110 0.000 1.020 38 R CA -0.925 55.186 56.100 0.018 0.000 0.963 38 R CB 2.357 32.347 30.300 -0.516 0.000 1.197 38 R HN 0.642 nan 8.270 nan 0.000 0.481 39 Q N 0.648 120.472 119.800 0.040 0.000 2.359 39 Q HA 0.693 5.038 4.340 0.008 0.000 0.274 39 Q C -2.068 173.945 176.000 0.022 0.000 1.074 39 Q CA -0.781 55.076 55.803 0.090 0.000 0.810 39 Q CB 2.676 31.537 28.738 0.205 0.000 1.342 39 Q HN 0.873 nan 8.270 nan 0.000 0.427 40 A N 3.260 126.105 122.820 0.042 0.000 2.589 40 A HA 0.586 4.911 4.320 0.008 0.000 0.296 40 A C -2.577 175.037 177.584 0.050 0.000 1.062 40 A CA -1.213 50.848 52.037 0.040 0.000 0.686 40 A CB 1.206 20.228 19.000 0.037 0.000 1.282 40 A HN 0.618 nan 8.150 nan 0.000 0.404 41 P HA -0.165 nan 4.420 nan 0.000 0.217 41 P C 0.548 177.876 177.300 0.047 0.000 1.148 41 P CA 1.563 64.693 63.100 0.050 0.000 0.828 41 P CB 0.138 31.871 31.700 0.054 0.000 0.783 42 E N -0.382 119.847 120.200 0.049 0.000 2.336 42 E HA 0.111 4.466 4.350 0.008 0.000 0.214 42 E C 1.012 177.640 176.600 0.047 0.000 1.144 42 E CA -0.022 56.405 56.400 0.046 0.000 1.294 42 E CB 0.163 29.891 29.700 0.047 0.000 1.263 42 E HN 0.312 nan 8.360 nan 0.000 0.439 43 K N -0.324 120.106 120.400 0.049 0.000 3.035 43 K HA 0.091 4.416 4.320 0.008 0.000 0.186 43 K C 0.921 177.557 176.600 0.060 0.000 1.903 43 K CA 0.697 57.017 56.287 0.055 0.000 1.445 43 K CB 0.030 32.563 32.500 0.055 0.000 2.187 43 K HN 0.198 nan 8.250 nan 0.000 0.619 44 G N 1.797 110.632 108.800 0.058 0.000 2.509 44 G HA2 -0.273 3.692 3.960 0.008 0.000 0.259 44 G HA3 -0.273 3.692 3.960 0.008 0.000 0.259 44 G C -0.698 174.254 174.900 0.086 0.000 1.169 44 G CA 0.077 45.213 45.100 0.059 0.000 0.953 44 G HN 0.171 nan 8.290 nan 0.000 0.563 45 L N 1.444 122.723 121.223 0.093 0.000 2.292 45 L HA 0.662 5.008 4.340 0.008 0.000 0.284 45 L C 0.334 177.306 176.870 0.170 0.000 1.065 45 L CA -0.233 54.697 54.840 0.151 0.000 0.806 45 L CB 1.554 43.697 42.059 0.140 0.000 1.175 45 L HN 0.778 nan 8.230 nan 0.000 0.431 46 E N 3.183 123.507 120.200 0.207 0.000 2.274 46 E HA 0.115 4.470 4.350 0.008 0.000 0.269 46 E C -1.515 175.252 176.600 0.280 0.000 0.891 46 E CA -0.787 55.741 56.400 0.212 0.000 0.784 46 E CB 1.213 30.999 29.700 0.143 0.000 1.225 46 E HN 0.464 nan 8.360 nan 0.000 0.412 47 W N 5.722 127.108 121.300 0.144 0.000 2.251 47 W HA 0.180 4.845 4.660 0.008 0.000 0.327 47 W C -0.370 176.282 176.519 0.222 0.000 1.361 47 W CA 0.106 57.555 57.345 0.173 0.000 1.234 47 W CB 1.053 30.587 29.460 0.122 0.000 1.212 47 W HN 0.430 nan 8.180 nan 0.000 0.557 48 V N 4.711 124.339 119.914 -0.477 0.000 2.806 48 V HA 0.476 4.601 4.120 0.008 0.000 0.239 48 V C 0.657 176.280 176.094 -0.785 0.000 1.113 48 V CA 0.962 63.022 62.300 -0.400 0.000 1.137 48 V CB -0.301 31.607 31.823 0.143 0.000 0.865 48 V HN 0.719 nan 8.190 nan 0.000 0.482 49 A N -1.189 121.200 122.820 -0.719 0.000 2.608 49 A HA 0.720 5.045 4.320 0.008 0.000 0.292 49 A C -2.236 175.495 177.584 0.245 0.000 1.066 49 A CA -0.319 51.495 52.037 -0.372 0.000 0.676 49 A CB 1.419 20.393 19.000 -0.043 0.000 1.277 49 A HN 0.187 nan 8.150 nan 0.000 0.413 50 Y N 0.888 121.345 120.300 0.262 0.000 2.477 50 Y HA 0.813 5.367 4.550 0.008 0.000 0.347 50 Y C -0.626 175.299 175.900 0.042 0.000 0.981 50 Y CA -0.722 57.495 58.100 0.195 0.000 1.033 50 Y CB 1.509 40.186 38.460 0.361 0.000 1.245 50 Y HN 0.957 nan 8.280 nan 0.000 0.455 51 I N 1.360 121.270 120.570 -1.100 0.000 3.600 51 I HA 0.311 4.486 4.170 0.008 0.000 0.302 51 I C 0.184 175.735 176.117 -0.944 0.000 1.175 51 I CA -0.508 60.357 61.300 -0.726 0.000 1.059 51 I CB 1.950 39.777 38.000 -0.289 0.000 1.359 51 I HN 0.676 nan 8.210 nan 0.000 0.468 52 S N -0.127 115.485 115.700 -0.147 0.000 2.425 52 S HA 0.113 4.588 4.470 0.008 0.000 0.225 52 S C 1.228 175.735 174.600 -0.156 0.000 1.024 52 S CA 0.549 58.638 58.200 -0.186 0.000 0.951 52 S CB -0.022 63.083 63.200 -0.159 0.000 0.796 52 S HN 0.835 nan 8.310 nan 0.000 0.498 53 G N -0.118 108.620 108.800 -0.103 0.000 3.192 53 G HA2 0.418 4.383 3.960 0.008 0.000 0.239 53 G HA3 0.418 4.383 3.960 0.008 0.000 0.239 53 G C 0.412 175.279 174.900 -0.055 0.000 1.084 53 G CA 0.211 45.270 45.100 -0.069 0.000 0.784 53 G HN 0.381 nan 8.290 nan 0.000 0.540 54 S N -0.363 115.292 115.700 -0.075 0.000 2.929 54 S HA -0.305 4.171 4.470 0.008 0.000 0.271 54 S C 2.027 176.602 174.600 -0.042 0.000 1.295 54 S CA 1.270 59.434 58.200 -0.060 0.000 1.277 54 S CB -1.859 61.328 63.200 -0.023 0.000 1.557 54 S HN 1.119 nan 8.310 nan 0.000 0.666 55 S N -0.081 115.598 115.700 -0.035 0.000 2.469 55 S HA 0.094 4.569 4.470 0.008 0.000 0.238 55 S C 0.698 175.276 174.600 -0.035 0.000 0.998 55 S CA 1.048 59.233 58.200 -0.025 0.000 0.957 55 S CB -0.207 62.984 63.200 -0.016 0.000 0.764 55 S HN 0.620 nan 8.310 nan 0.000 0.514 56 T N 1.576 116.104 114.554 -0.043 0.000 2.916 56 T HA 0.725 5.080 4.350 0.008 0.000 0.298 56 T C -0.806 173.837 174.700 -0.095 0.000 1.031 56 T CA -0.586 61.470 62.100 -0.073 0.000 0.993 56 T CB 1.720 70.592 68.868 0.007 0.000 1.045 56 T HN 0.206 nan 8.240 nan 0.000 0.454 57 I N 2.205 122.658 120.570 -0.195 0.000 2.752 57 I HA 0.490 4.665 4.170 0.008 0.000 0.295 57 I C -1.640 174.311 176.117 -0.278 0.000 1.219 57 I CA -1.011 60.180 61.300 -0.182 0.000 1.030 57 I CB 2.426 40.322 38.000 -0.173 0.000 1.259 57 I HN 0.599 nan 8.210 nan 0.000 0.423 58 Y N 3.852 124.162 120.300 0.016 0.000 2.512 58 Y HA 0.612 5.168 4.550 0.009 0.000 0.348 58 Y C -1.003 174.829 175.900 -0.113 0.000 0.990 58 Y CA -0.673 57.528 58.100 0.168 0.000 1.033 58 Y CB 2.144 40.906 38.460 0.504 0.000 1.259 58 Y HN 0.283 nan 8.280 nan 0.000 0.461 59 Y N 0.450 120.990 120.300 0.401 0.000 2.536 59 Y HA 0.732 5.287 4.550 0.008 0.000 0.347 59 Y C 0.011 175.930 175.900 0.031 0.000 1.000 59 Y CA -1.485 56.642 58.100 0.045 0.000 1.051 59 Y CB 1.764 40.247 38.460 0.038 0.000 1.259 59 Y HN 0.680 nan 8.280 nan 0.000 0.468 60 A N 1.271 124.042 122.820 -0.081 0.000 2.340 60 A HA 0.235 4.560 4.320 0.008 0.000 0.268 60 A C 0.745 178.384 177.584 0.092 0.000 1.100 60 A CA -0.404 51.680 52.037 0.077 0.000 0.803 60 A CB 0.199 19.177 19.000 -0.035 0.000 1.043 60 A HN 0.888 nan 8.150 nan 0.000 0.488 61 D N 1.166 121.641 120.400 0.126 0.000 2.172 61 D HA -0.178 4.467 4.640 0.008 0.000 0.196 61 D C 2.123 178.420 176.300 -0.004 0.000 0.999 61 D CA 2.403 56.446 54.000 0.072 0.000 0.856 61 D CB -0.451 40.395 40.800 0.077 0.000 0.934 61 D HN 0.775 nan 8.370 nan 0.000 0.453 62 T N -2.066 112.470 114.554 -0.030 0.000 3.007 62 T HA -0.033 4.322 4.350 0.008 0.000 0.270 62 T C 1.878 176.442 174.700 -0.227 0.000 1.107 62 T CA 0.474 62.520 62.100 -0.090 0.000 1.118 62 T CB -0.025 68.804 68.868 -0.065 0.000 0.889 62 T HN -0.001 nan 8.240 nan 0.000 0.506 63 V N -0.428 119.318 119.914 -0.279 0.000 3.635 63 V HA 0.295 4.420 4.120 0.008 0.000 0.266 63 V C 0.951 176.827 176.094 -0.363 0.000 1.316 63 V CA -0.289 61.685 62.300 -0.544 0.000 1.060 63 V CB 0.113 31.593 31.823 -0.572 0.000 0.820 63 V HN 0.292 nan 8.190 nan 0.000 0.447 64 K N 0.501 120.791 120.400 -0.183 0.000 2.524 64 K HA 0.294 4.619 4.320 0.008 0.000 0.279 64 K C 1.284 177.767 176.600 -0.195 0.000 0.993 64 K CA 1.232 57.414 56.287 -0.175 0.000 1.030 64 K CB 0.309 32.797 32.500 -0.019 0.000 0.891 64 K HN 0.391 nan 8.250 nan 0.000 0.488 65 G N 2.716 111.372 108.800 -0.240 0.000 2.205 65 G HA2 -0.328 3.637 3.960 0.008 0.000 0.261 65 G HA3 -0.328 3.637 3.960 0.008 0.000 0.261 65 G C 0.848 175.681 174.900 -0.111 0.000 0.980 65 G CA 0.666 45.677 45.100 -0.148 0.000 0.632 65 G HN 0.684 nan 8.290 nan 0.000 0.533 66 R N -1.647 118.788 120.500 -0.110 0.000 2.302 66 R HA 0.382 4.727 4.340 0.008 0.000 0.187 66 R C 0.416 176.865 176.300 0.249 0.000 0.904 66 R CA 0.108 56.245 56.100 0.061 0.000 1.105 66 R CB 0.279 30.643 30.300 0.108 0.000 1.239 66 R HN 0.223 nan 8.270 nan 0.000 0.620 67 F N 1.118 120.943 119.950 -0.208 0.000 2.403 67 F HA 0.433 4.965 4.527 0.008 0.000 0.326 67 F C 0.249 175.916 175.800 -0.222 0.000 1.081 67 F CA -0.892 57.003 58.000 -0.174 0.000 1.041 67 F CB 1.489 40.429 39.000 -0.101 0.000 1.234 67 F HN -0.258 nan 8.300 nan 0.000 0.503 68 T N 2.986 117.618 114.554 0.130 0.000 3.170 68 T HA 0.362 4.717 4.350 0.008 0.000 0.315 68 T C -0.470 174.385 174.700 0.259 0.000 0.967 68 T CA -0.387 61.828 62.100 0.191 0.000 1.024 68 T CB 1.156 70.064 68.868 0.067 0.000 1.018 68 T HN 0.504 nan 8.240 nan 0.000 0.449 69 I N 3.575 124.393 120.570 0.413 0.000 2.662 69 I HA 0.653 4.828 4.170 0.008 0.000 0.291 69 I C 0.077 176.346 176.117 0.253 0.000 1.046 69 I CA 0.391 61.864 61.300 0.289 0.000 1.361 69 I CB 0.635 38.788 38.000 0.255 0.000 1.429 69 I HN 0.831 nan 8.210 nan 0.000 0.558 70 S N 6.386 122.270 115.700 0.308 0.000 2.636 70 S HA 0.696 5.171 4.470 0.008 0.000 0.268 70 S C -1.115 173.726 174.600 0.400 0.000 1.159 70 S CA -1.156 57.220 58.200 0.293 0.000 0.815 70 S CB 1.918 65.273 63.200 0.258 0.000 1.130 70 S HN 0.896 nan 8.310 nan 0.000 0.471 71 R N -0.335 120.384 120.500 0.364 0.000 2.739 71 R HA 0.688 5.033 4.340 0.008 0.000 0.271 71 R C -2.192 174.345 176.300 0.395 0.000 1.010 71 R CA -0.741 55.583 56.100 0.374 0.000 0.897 71 R CB 1.384 31.844 30.300 0.266 0.000 1.236 71 R HN 0.574 nan 8.270 nan 0.000 0.466 72 D N 0.901 121.542 120.400 0.402 0.000 2.441 72 D HA 0.187 4.832 4.640 0.008 0.000 0.287 72 D C -0.168 176.304 176.300 0.287 0.000 1.198 72 D CA -0.419 53.777 54.000 0.328 0.000 0.894 72 D CB 0.657 41.689 40.800 0.386 0.000 1.070 72 D HN 0.484 nan 8.370 nan 0.000 0.499 73 N N 1.344 120.227 118.700 0.306 0.000 2.133 73 N HA -0.162 4.583 4.740 0.008 0.000 0.193 73 N C -1.154 174.483 175.510 0.211 0.000 1.012 73 N CA 1.299 54.543 53.050 0.324 0.000 0.871 73 N CB -0.797 37.765 38.487 0.125 0.000 1.011 73 N HN 0.463 nan 8.380 nan 0.000 0.435 74 P HA -0.010 nan 4.420 nan 0.000 0.220 74 P C 0.916 178.237 177.300 0.035 0.000 1.152 74 P CA 1.271 64.413 63.100 0.069 0.000 0.812 74 P CB 0.161 31.896 31.700 0.059 0.000 0.792 75 K N -1.028 119.394 120.400 0.037 0.000 2.404 75 K HA 0.119 4.444 4.320 0.008 0.000 0.194 75 K C 0.034 176.542 176.600 -0.153 0.000 1.023 75 K CA -0.035 56.239 56.287 -0.022 0.000 1.094 75 K CB -0.255 32.265 32.500 0.034 0.000 0.841 75 K HN 0.034 nan 8.250 nan 0.000 0.523 76 N N 1.785 120.360 118.700 -0.209 0.000 2.721 76 N HA -0.133 4.613 4.740 0.008 0.000 0.249 76 N C -1.080 173.844 175.510 -0.977 0.000 1.072 76 N CA 1.130 53.773 53.050 -0.679 0.000 0.710 76 N CB -0.934 37.248 38.487 -0.507 0.000 0.993 76 N HN 0.154 nan 8.380 nan 0.000 0.547 77 T N 0.693 114.854 114.554 -0.656 0.000 2.841 77 T HA 0.597 4.952 4.350 0.008 0.000 0.283 77 T C 0.031 174.379 174.700 -0.585 0.000 1.000 77 T CA -0.628 61.079 62.100 -0.655 0.000 0.977 77 T CB 2.707 71.224 68.868 -0.584 0.000 0.979 77 T HN 0.187 nan 8.240 nan 0.000 0.446 78 L N 2.770 123.691 121.223 -0.502 0.000 2.334 78 L HA 0.867 5.212 4.340 0.008 0.000 0.272 78 L C -1.733 174.924 176.870 -0.356 0.000 1.020 78 L CA -0.477 54.280 54.840 -0.138 0.000 0.812 78 L CB 0.846 42.961 42.059 0.092 0.000 1.264 78 L HN 0.601 nan 8.230 nan 0.000 0.439 79 F N 3.760 123.950 119.950 0.401 0.000 2.629 79 F HA 0.694 5.226 4.527 0.009 0.000 0.316 79 F C -0.990 174.901 175.800 0.152 0.000 1.081 79 F CA -0.770 57.391 58.000 0.268 0.000 0.954 79 F CB 1.848 40.907 39.000 0.099 0.000 1.337 79 F HN 0.286 nan 8.300 nan 0.000 0.474 80 L N 2.275 123.464 121.223 -0.057 0.000 2.491 80 L HA 0.515 4.860 4.340 0.008 0.000 0.267 80 L C -1.072 175.568 176.870 -0.382 0.000 0.971 80 L CA -0.363 54.193 54.840 -0.474 0.000 0.857 80 L CB 1.463 42.727 42.059 -1.325 0.000 1.226 80 L HN 0.650 nan 8.230 nan 0.000 0.408 81 Q N 4.234 123.886 119.800 -0.245 0.000 2.230 81 Q HA 0.891 5.236 4.340 0.008 0.000 0.253 81 Q C -1.847 173.918 176.000 -0.391 0.000 0.919 81 Q CA -0.108 55.540 55.803 -0.257 0.000 0.908 81 Q CB 1.465 30.121 28.738 -0.137 0.000 1.245 81 Q HN 0.732 nan 8.270 nan 0.000 0.437 82 L N 2.847 124.120 121.223 0.083 0.000 2.643 82 L HA 0.572 4.917 4.340 0.008 0.000 0.256 82 L C -1.118 175.811 176.870 0.098 0.000 0.931 82 L CA -0.727 54.181 54.840 0.114 0.000 0.895 82 L CB 2.362 44.455 42.059 0.055 0.000 1.430 82 L HN 0.625 nan 8.230 nan 0.000 0.419 83 R N -0.539 120.033 120.500 0.120 0.000 2.867 83 R HA 0.451 4.797 4.340 0.008 0.000 0.268 83 R C 0.876 177.239 176.300 0.105 0.000 1.014 83 R CA -0.170 55.985 56.100 0.091 0.000 0.946 83 R CB 1.818 32.163 30.300 0.074 0.000 1.208 83 R HN 0.682 nan 8.270 nan 0.000 0.477 84 S N 0.238 115.991 115.700 0.088 0.000 2.387 84 S HA -0.231 4.244 4.470 0.008 0.000 0.230 84 S C 1.165 175.827 174.600 0.103 0.000 1.035 84 S CA 1.598 59.855 58.200 0.096 0.000 1.014 84 S CB -0.286 62.962 63.200 0.079 0.000 0.836 84 S HN 0.656 nan 8.310 nan 0.000 0.466 85 E N 1.643 121.896 120.200 0.089 0.000 2.333 85 E HA -0.115 4.240 4.350 0.008 0.000 0.200 85 E C 1.203 177.872 176.600 0.116 0.000 1.010 85 E CA 1.293 57.744 56.400 0.085 0.000 0.841 85 E CB -0.229 29.508 29.700 0.061 0.000 0.757 85 E HN 0.637 nan 8.360 nan 0.000 0.508 86 D N -0.127 120.372 120.400 0.166 0.000 2.348 86 D HA -0.019 4.627 4.640 0.008 0.000 0.211 86 D C 0.093 176.565 176.300 0.287 0.000 0.998 86 D CA 0.384 54.549 54.000 0.276 0.000 0.873 86 D CB 0.001 41.035 40.800 0.391 0.000 0.925 86 D HN 0.017 nan 8.370 nan 0.000 0.524 87 T N 1.624 116.295 114.554 0.194 0.000 2.871 87 T HA 0.386 4.741 4.350 0.008 0.000 0.296 87 T C 0.300 175.073 174.700 0.122 0.000 0.998 87 T CA 0.247 62.449 62.100 0.170 0.000 1.162 87 T CB 0.637 69.587 68.868 0.136 0.000 0.947 87 T HN 0.225 nan 8.240 nan 0.000 0.536 88 A N 3.209 126.093 122.820 0.107 0.000 2.402 88 A HA 0.563 4.888 4.320 0.008 0.000 0.295 88 A C -1.964 175.578 177.584 -0.070 0.000 1.001 88 A CA -0.933 51.080 52.037 -0.039 0.000 0.592 88 A CB 0.434 19.318 19.000 -0.192 0.000 1.404 88 A HN 0.693 nan 8.150 nan 0.000 0.493 89 L N 0.800 121.929 121.223 -0.156 0.000 2.264 89 L HA 0.730 5.075 4.340 0.008 0.000 0.289 89 L C -1.509 175.188 176.870 -0.290 0.000 1.044 89 L CA -0.150 54.592 54.840 -0.163 0.000 0.807 89 L CB 0.429 42.356 42.059 -0.220 0.000 1.192 89 L HN 0.533 nan 8.230 nan 0.000 0.425 90 Y N 4.981 125.263 120.300 -0.030 0.000 2.326 90 Y HA 0.468 5.023 4.550 0.009 0.000 0.337 90 Y C -0.755 175.285 175.900 0.233 0.000 1.023 90 Y CA 0.089 58.296 58.100 0.178 0.000 1.143 90 Y CB 0.845 39.436 38.460 0.218 0.000 1.183 90 Y HN 0.454 nan 8.280 nan 0.000 0.485 91 Y N 1.596 122.216 120.300 0.534 0.000 2.429 91 Y HA 0.532 5.087 4.550 0.008 0.000 0.342 91 Y C -0.113 175.853 175.900 0.110 0.000 1.004 91 Y CA -1.469 56.851 58.100 0.367 0.000 1.075 91 Y CB 1.415 40.161 38.460 0.477 0.000 1.214 91 Y HN 0.665 nan 8.280 nan 0.000 0.455 92 c N 0.932 119.460 118.600 -0.119 0.000 2.322 92 c HA 0.981 5.556 4.570 0.008 0.000 0.324 92 c C -0.031 173.859 174.090 -0.333 0.000 1.284 92 c CA -0.871 55.048 56.329 -0.684 0.000 1.606 92 c CB -0.338 41.491 42.510 -1.135 0.000 2.251 92 c HN 0.957 nan 8.230 nan 0.000 0.502 93 A N 4.204 126.792 122.820 -0.387 0.000 2.355 93 A HA 0.786 5.111 4.320 0.008 0.000 0.317 93 A C -0.139 177.328 177.584 -0.195 0.000 1.094 93 A CA -0.568 51.175 52.037 -0.490 0.000 0.764 93 A CB 0.899 19.155 19.000 -1.239 0.000 1.230 93 A HN 0.952 nan 8.150 nan 0.000 0.448 94 R N 1.833 122.248 120.500 -0.142 0.000 2.389 94 R HA 0.230 4.575 4.340 0.008 0.000 0.295 94 R C -0.348 175.988 176.300 0.060 0.000 1.075 94 R CA 0.164 56.251 56.100 -0.023 0.000 1.005 94 R CB 0.961 31.142 30.300 -0.199 0.000 0.987 94 R HN 0.629 nan 8.270 nan 0.000 0.452 95 S N 3.147 118.986 115.700 0.233 0.000 3.363 95 S HA 0.257 4.732 4.470 0.008 0.000 0.267 95 S C 0.020 174.811 174.600 0.318 0.000 1.288 95 S CA -0.453 57.918 58.200 0.285 0.000 0.948 95 S CB -0.163 63.272 63.200 0.391 0.000 1.397 95 S HN 0.704 nan 8.310 nan 0.000 0.493 96 G N 2.269 111.191 108.800 0.204 0.000 2.403 96 G HA2 0.509 4.474 3.960 0.008 0.000 0.259 96 G HA3 0.509 4.474 3.960 0.008 0.000 0.259 96 G C 0.260 175.290 174.900 0.216 0.000 1.244 96 G CA -0.548 44.718 45.100 0.278 0.000 0.849 96 G HN 0.719 nan 8.290 nan 0.000 0.532 97 G N 0.826 109.791 108.800 0.274 0.000 2.322 97 G HA2 0.498 4.463 3.960 0.008 0.000 0.309 97 G HA3 0.498 4.463 3.960 0.008 0.000 0.309 97 G C -0.263 174.702 174.900 0.108 0.000 1.121 97 G CA -0.627 44.552 45.100 0.133 0.000 0.886 97 G HN 0.619 nan 8.290 nan 0.000 0.447 98 I N 1.846 122.451 120.570 0.058 0.000 2.304 98 I HA 0.125 4.300 4.170 0.008 0.000 0.291 98 I C 0.663 176.797 176.117 0.028 0.000 1.018 98 I CA -0.494 60.830 61.300 0.040 0.000 1.260 98 I CB 1.968 39.977 38.000 0.015 0.000 1.390 98 I HN 0.395 nan 8.210 nan 0.000 0.475 99 E N 6.190 126.409 120.200 0.032 0.000 2.357 99 E HA 0.027 4.383 4.350 0.008 0.000 0.194 99 E C 0.161 176.768 176.600 0.012 0.000 1.177 99 E CA 0.186 56.598 56.400 0.021 0.000 0.998 99 E CB -0.345 29.370 29.700 0.025 0.000 1.106 99 E HN 0.438 nan 8.360 nan 0.000 0.470 100 M N 1.328 120.873 119.600 -0.092 0.000 3.139 100 M HA -0.041 4.444 4.480 0.008 0.000 0.266 100 M C 0.660 176.906 176.300 -0.090 0.000 1.598 100 M CA 0.074 55.270 55.300 -0.173 0.000 1.645 100 M CB 0.103 32.462 32.600 -0.402 0.000 1.395 100 M HN 0.006 nan 8.290 nan 0.000 0.504 101 D N 0.896 121.200 120.400 -0.159 0.000 2.277 101 D HA -0.122 4.523 4.640 0.008 0.000 0.208 101 D C -0.292 175.676 176.300 -0.553 0.000 0.962 101 D CA 1.193 54.984 54.000 -0.347 0.000 0.865 101 D CB 0.028 40.529 40.800 -0.498 0.000 0.939 101 D HN 0.386 nan 8.370 nan 0.000 0.510 102 Y N -1.338 118.952 120.300 -0.017 0.000 2.442 102 Y HA 0.472 5.027 4.550 0.008 0.000 0.344 102 Y C -0.788 175.144 175.900 0.053 0.000 0.976 102 Y CA -1.258 56.861 58.100 0.031 0.000 1.040 102 Y CB 1.391 39.750 38.460 -0.169 0.000 1.228 102 Y HN -0.222 nan 8.280 nan 0.000 0.451 103 W N 0.572 121.895 121.300 0.039 0.000 2.902 103 W HA 0.763 5.429 4.660 0.010 0.000 0.346 103 W C 0.262 176.821 176.519 0.067 0.000 1.139 103 W CA -1.237 56.109 57.345 0.001 0.000 1.139 103 W CB 1.409 30.787 29.460 -0.138 0.000 1.439 103 W HN 0.682 nan 8.180 nan 0.000 0.558 104 G N 0.056 109.098 108.800 0.404 0.000 2.642 104 G HA2 0.265 4.230 3.960 0.008 0.000 0.291 104 G HA3 0.265 4.230 3.960 0.008 0.000 0.291 104 G C 0.198 175.353 174.900 0.425 0.000 1.345 104 G CA -0.348 44.939 45.100 0.311 0.000 1.043 104 G HN 0.377 nan 8.290 nan 0.000 0.528 105 Q N -0.543 119.423 119.800 0.277 0.000 2.245 105 Q HA 0.181 4.526 4.340 0.008 0.000 0.201 105 Q C 1.337 177.426 176.000 0.148 0.000 0.955 105 Q CA 1.013 56.960 55.803 0.240 0.000 0.870 105 Q CB -0.088 28.724 28.738 0.123 0.000 0.945 105 Q HN 1.181 nan 8.270 nan 0.000 0.461 106 G N 0.318 109.173 108.800 0.092 0.000 2.707 106 G HA2 -0.153 3.812 3.960 0.008 0.000 0.686 106 G HA3 -0.153 3.812 3.960 0.008 0.000 0.686 106 G C -0.758 174.133 174.900 -0.016 0.000 1.315 106 G CA -0.333 44.688 45.100 -0.131 0.000 0.832 106 G HN 0.091 nan 8.290 nan 0.000 0.573 107 T N 0.715 115.298 114.554 0.048 0.000 2.848 107 T HA 0.651 5.007 4.350 0.008 0.000 0.285 107 T C 0.184 174.934 174.700 0.085 0.000 0.995 107 T CA -0.170 61.972 62.100 0.070 0.000 0.970 107 T CB 1.783 70.713 68.868 0.102 0.000 0.976 107 T HN 0.822 nan 8.240 nan 0.000 0.441 108 S N 1.965 117.689 115.700 0.040 0.000 2.523 108 S HA 0.484 4.959 4.470 0.008 0.000 0.275 108 S C -0.150 174.494 174.600 0.073 0.000 1.281 108 S CA -0.554 57.676 58.200 0.050 0.000 1.050 108 S CB 0.357 63.558 63.200 0.003 0.000 0.937 108 S HN 0.492 nan 8.310 nan 0.000 0.492 109 V N 4.487 124.484 119.914 0.139 0.000 2.444 109 V HA 0.447 4.573 4.120 0.008 0.000 0.294 109 V C -0.108 176.056 176.094 0.117 0.000 1.022 109 V CA -0.610 61.760 62.300 0.118 0.000 0.850 109 V CB 2.035 33.952 31.823 0.157 0.000 0.992 109 V HN 0.870 nan 8.190 nan 0.000 0.426 110 T N 4.284 118.880 114.554 0.069 0.000 2.807 110 T HA 0.605 4.960 4.350 0.008 0.000 0.279 110 T C -0.487 174.270 174.700 0.096 0.000 0.993 110 T CA -0.470 61.680 62.100 0.084 0.000 0.970 110 T CB 1.803 70.692 68.868 0.035 0.000 0.950 110 T HN 0.310 nan 8.240 nan 0.000 0.441 111 V N 2.847 122.835 119.914 0.124 0.000 2.326 111 V HA 0.750 4.875 4.120 0.008 0.000 0.281 111 V C -0.090 176.091 176.094 0.145 0.000 1.015 111 V CA -0.416 61.953 62.300 0.115 0.000 0.823 111 V CB 1.082 32.969 31.823 0.107 0.000 1.009 111 V HN 0.940 nan 8.190 nan 0.000 0.436 112 S N 2.545 118.344 115.700 0.166 0.000 2.565 112 S HA 0.482 4.957 4.470 0.008 0.000 0.269 112 S C 0.717 175.406 174.600 0.149 0.000 1.153 112 S CA 0.197 58.510 58.200 0.187 0.000 0.835 112 S CB 2.276 65.691 63.200 0.359 0.000 1.122 112 S HN 0.788 nan 8.310 nan 0.000 0.462 113 S N 1.680 117.426 115.700 0.077 0.000 2.503 113 S HA 0.442 4.917 4.470 0.008 0.000 0.215 113 S C 0.964 175.566 174.600 0.004 0.000 1.003 113 S CA 0.300 58.525 58.200 0.042 0.000 0.910 113 S CB -0.315 62.892 63.200 0.011 0.000 0.790 113 S HN 1.193 nan 8.310 nan 0.000 0.514 114 A N 2.969 125.736 122.820 -0.088 0.000 2.586 114 A HA 0.266 4.591 4.320 0.008 0.000 0.231 114 A C 0.477 177.987 177.584 -0.124 0.000 1.055 114 A CA -0.130 51.716 52.037 -0.320 0.000 0.756 114 A CB -0.148 18.278 19.000 -0.957 0.000 0.988 114 A HN 0.666 nan 8.150 nan 0.000 0.509 115 K N 1.632 121.972 120.400 -0.100 0.000 2.172 115 K HA 0.424 4.749 4.320 0.008 0.000 0.276 115 K C -0.515 176.223 176.600 0.229 0.000 1.013 115 K CA -0.325 56.009 56.287 0.078 0.000 0.913 115 K CB 0.605 33.128 32.500 0.038 0.000 1.055 115 K HN 0.437 nan 8.250 nan 0.000 0.461 116 T N 3.137 117.873 114.554 0.304 0.000 2.822 116 T HA 0.025 4.380 4.350 0.008 0.000 0.288 116 T C -0.439 174.422 174.700 0.269 0.000 0.991 116 T CA 0.211 62.518 62.100 0.344 0.000 1.176 116 T CB 0.011 69.016 68.868 0.229 0.000 0.951 116 T HN 0.645 nan 8.240 nan 0.000 0.526 117 T N 6.482 121.226 114.554 0.317 0.000 2.921 117 T HA 0.482 4.838 4.350 0.008 0.000 0.297 117 T C -2.633 172.168 174.700 0.168 0.000 1.013 117 T CA -1.360 60.862 62.100 0.204 0.000 0.990 117 T CB 2.172 71.131 68.868 0.152 0.000 1.023 117 T HN 0.298 nan 8.240 nan 0.000 0.447 118 P HA 0.358 nan 4.420 nan 0.000 0.277 118 P C -2.741 174.547 177.300 -0.019 0.000 1.240 118 P CA -1.597 61.537 63.100 0.056 0.000 0.798 118 P CB 0.388 32.140 31.700 0.087 0.000 0.979 119 P HA 0.230 nan 4.420 nan 0.000 0.281 119 P C -0.712 176.533 177.300 -0.093 0.000 1.281 119 P CA -0.524 62.550 63.100 -0.042 0.000 0.811 119 P CB 0.870 32.507 31.700 -0.106 0.000 1.154 120 S N -0.349 115.271 115.700 -0.134 0.000 2.449 120 S HA 0.414 4.889 4.470 0.008 0.000 0.310 120 S C -0.252 174.015 174.600 -0.555 0.000 1.096 120 S CA -0.584 57.413 58.200 -0.340 0.000 1.095 120 S CB 0.811 63.812 63.200 -0.331 0.000 1.007 120 S HN 0.174 nan 8.310 nan 0.000 0.474 121 V N 4.424 124.012 119.914 -0.542 0.000 2.398 121 V HA 0.472 4.598 4.120 0.008 0.000 0.286 121 V C -1.284 174.512 176.094 -0.498 0.000 1.026 121 V CA -0.620 61.427 62.300 -0.421 0.000 0.868 121 V CB 0.419 32.107 31.823 -0.225 0.000 0.982 121 V HN 0.766 nan 8.190 nan 0.000 0.443 122 Y N 5.500 125.821 120.300 0.035 0.000 2.409 122 Y HA 0.534 5.089 4.550 0.007 0.000 0.343 122 Y C -2.258 173.679 175.900 0.062 0.000 0.973 122 Y CA -3.240 54.886 58.100 0.043 0.000 1.064 122 Y CB 2.138 40.625 38.460 0.046 0.000 1.207 122 Y HN 0.421 nan 8.280 nan 0.000 0.452 123 P HA 0.121 nan 4.420 nan 0.000 0.282 123 P C -0.796 176.607 177.300 0.172 0.000 1.262 123 P CA -0.248 62.959 63.100 0.179 0.000 0.773 123 P CB 1.321 33.107 31.700 0.142 0.000 0.879 124 L N 3.824 125.158 121.223 0.184 0.000 2.315 124 L HA 0.409 4.754 4.340 0.008 0.000 0.278 124 L C 0.781 177.719 176.870 0.114 0.000 1.088 124 L CA -0.446 54.481 54.840 0.144 0.000 0.899 124 L CB -0.307 41.846 42.059 0.158 0.000 1.277 124 L HN 0.404 nan 8.230 nan 0.000 0.431 125 A N 5.126 127.998 122.820 0.087 0.000 2.304 125 A HA 0.791 5.116 4.320 0.008 0.000 0.301 125 A C -2.258 175.353 177.584 0.044 0.000 1.132 125 A CA -1.272 50.804 52.037 0.065 0.000 0.819 125 A CB 0.027 19.063 19.000 0.060 0.000 1.094 125 A HN 0.473 nan 8.150 nan 0.000 0.492 126 P HA 0.144 nan 4.420 nan 0.000 0.268 126 P C 1.245 178.556 177.300 0.018 0.000 1.205 126 P CA 0.564 63.676 63.100 0.021 0.000 0.771 126 P CB 0.815 32.523 31.700 0.014 0.000 0.858 127 G N 2.540 111.349 108.800 0.015 0.000 2.491 127 G HA2 -0.212 3.753 3.960 0.008 0.000 0.218 127 G HA3 -0.212 3.753 3.960 0.008 0.000 0.218 127 G C -0.015 174.890 174.900 0.009 0.000 1.180 127 G CA 0.499 45.605 45.100 0.011 0.000 0.774 127 G HN 0.702 nan 8.290 nan 0.000 0.562 128 N N -2.586 116.113 118.700 -0.001 0.000 4.837 128 N HA -0.150 4.595 4.740 0.008 0.000 0.363 128 N C 0.920 176.427 175.510 -0.004 0.000 1.928 128 N CA 0.700 53.749 53.050 -0.002 0.000 2.720 128 N CB -1.056 37.430 38.487 -0.002 0.000 0.454 128 N HN 0.378 nan 8.380 nan 0.000 0.673 129 S N -0.992 114.705 115.700 -0.005 0.000 2.515 129 S HA 0.097 4.572 4.470 0.008 0.000 0.231 129 S C 0.802 175.395 174.600 -0.012 0.000 0.987 129 S CA 0.533 58.728 58.200 -0.007 0.000 0.936 129 S CB 0.188 63.384 63.200 -0.007 0.000 0.766 129 S HN 0.482 nan 8.310 nan 0.000 0.528 130 M N 2.356 121.948 119.600 -0.012 0.000 2.464 130 M HA 0.515 5.000 4.480 0.008 0.000 0.308 130 M C -0.961 175.328 176.300 -0.019 0.000 1.127 130 M CA -0.869 54.420 55.300 -0.019 0.000 0.913 130 M CB 2.060 34.648 32.600 -0.020 0.000 1.689 130 M HN 0.084 nan 8.290 nan 0.000 0.445 131 V N -0.160 119.737 119.914 -0.028 0.000 2.555 131 V HA 0.788 4.913 4.120 0.008 0.000 0.302 131 V C -0.157 175.910 176.094 -0.045 0.000 1.038 131 V CA -0.468 61.815 62.300 -0.027 0.000 0.887 131 V CB 1.486 33.295 31.823 -0.024 0.000 0.991 131 V HN 0.850 nan 8.190 nan 0.000 0.434 132 T N 6.446 120.980 114.554 -0.033 0.000 2.758 132 T HA 0.736 5.091 4.350 0.008 0.000 0.285 132 T C -0.478 174.196 174.700 -0.043 0.000 0.981 132 T CA -0.221 61.852 62.100 -0.045 0.000 0.965 132 T CB 1.058 69.925 68.868 -0.002 0.000 0.927 132 T HN 0.469 nan 8.240 nan 0.000 0.448 133 L N 2.084 123.246 121.223 -0.102 0.000 2.299 133 L HA 1.006 5.351 4.340 0.008 0.000 0.268 133 L C 0.801 177.638 176.870 -0.054 0.000 1.012 133 L CA -0.426 54.372 54.840 -0.070 0.000 0.816 133 L CB 1.373 43.361 42.059 -0.118 0.000 1.355 133 L HN 0.876 nan 8.230 nan 0.000 0.457 134 G N -1.537 107.337 108.800 0.122 0.000 2.488 134 G HA2 0.535 4.500 3.960 0.008 0.000 0.301 134 G HA3 0.535 4.500 3.960 0.008 0.000 0.301 134 G C -2.233 172.960 174.900 0.489 0.000 1.339 134 G CA -0.357 44.940 45.100 0.330 0.000 0.803 134 G HN 0.618 nan 8.290 nan 0.000 0.482 135 c N -0.622 118.251 118.600 0.456 0.000 2.782 135 c HA 0.710 5.285 4.570 0.008 0.000 0.328 135 c C -0.917 173.299 174.090 0.210 0.000 1.145 135 c CA -0.577 55.912 56.329 0.267 0.000 1.358 135 c CB 0.992 43.560 42.510 0.096 0.000 1.841 135 c HN 0.841 nan 8.230 nan 0.000 0.477 136 L N 4.635 125.963 121.223 0.175 0.000 2.305 136 L HA 0.795 5.140 4.340 0.008 0.000 0.284 136 L C -0.337 176.595 176.870 0.102 0.000 1.013 136 L CA 0.001 54.947 54.840 0.176 0.000 0.819 136 L CB 1.489 43.688 42.059 0.233 0.000 1.227 136 L HN 0.558 nan 8.230 nan 0.000 0.417 137 V N 6.159 126.136 119.914 0.106 0.000 2.304 137 V HA 0.619 4.744 4.120 0.008 0.000 0.278 137 V C -0.627 175.591 176.094 0.205 0.000 1.018 137 V CA -0.356 61.975 62.300 0.052 0.000 0.814 137 V CB 0.828 32.625 31.823 -0.044 0.000 1.021 137 V HN 0.904 nan 8.190 nan 0.000 0.440 138 K N 3.972 124.467 120.400 0.159 0.000 2.295 138 K HA 0.867 5.192 4.320 0.008 0.000 0.239 138 K C 0.430 177.135 176.600 0.176 0.000 0.991 138 K CA -0.459 55.949 56.287 0.202 0.000 0.845 138 K CB 1.928 34.533 32.500 0.176 0.000 1.197 138 K HN 1.710 nan 8.250 nan 0.000 0.441 139 G N 1.320 110.187 108.800 0.112 0.000 2.298 139 G HA2 -0.260 3.706 3.960 0.008 0.000 0.287 139 G HA3 -0.260 3.706 3.960 0.008 0.000 0.287 139 G C -0.769 174.200 174.900 0.115 0.000 1.075 139 G CA 0.823 45.964 45.100 0.068 0.000 0.960 139 G HN 0.767 nan 8.290 nan 0.000 0.502 140 Y N -2.194 118.132 120.300 0.043 0.000 2.562 140 Y HA 0.884 5.439 4.550 0.007 0.000 0.343 140 Y C -0.664 175.381 175.900 0.242 0.000 1.025 140 Y CA -3.165 54.917 58.100 -0.031 0.000 1.082 140 Y CB 1.647 39.911 38.460 -0.326 0.000 1.264 140 Y HN 0.454 nan 8.280 nan 0.000 0.478 141 F N 3.767 123.854 119.950 0.228 0.000 2.639 141 F HA 0.578 5.110 4.527 0.008 0.000 0.320 141 F C -2.983 173.069 175.800 0.419 0.000 1.128 141 F CA -1.861 56.333 58.000 0.323 0.000 1.037 141 F CB 2.303 41.387 39.000 0.140 0.000 1.288 141 F HN 0.460 nan 8.300 nan 0.000 0.463 142 P HA 0.271 nan 4.420 nan 0.000 0.332 142 P C -0.929 176.391 177.300 0.033 0.000 1.298 142 P CA -0.235 62.500 63.100 -0.608 0.000 0.755 142 P CB 1.302 32.568 31.700 -0.725 0.000 1.465 143 E N 0.014 120.094 120.200 -0.200 0.000 2.371 143 E HA 0.300 4.655 4.350 0.008 0.000 0.257 143 E C -1.755 174.805 176.600 -0.068 0.000 1.134 143 E CA -1.074 55.247 56.400 -0.132 0.000 0.919 143 E CB 0.037 29.503 29.700 -0.390 0.000 1.025 143 E HN 0.438 nan 8.360 nan 0.000 0.438 144 P HA 0.356 nan 4.420 nan 0.000 0.290 144 P C -1.083 176.211 177.300 -0.009 0.000 1.302 144 P CA -0.612 62.474 63.100 -0.023 0.000 0.893 144 P CB 1.652 33.320 31.700 -0.054 0.000 1.272 145 V N -0.614 119.243 119.914 -0.095 0.000 2.815 145 V HA 0.503 4.628 4.120 0.008 0.000 0.314 145 V C -0.514 175.499 176.094 -0.136 0.000 1.064 145 V CA -0.339 61.834 62.300 -0.213 0.000 0.952 145 V CB 2.091 33.562 31.823 -0.586 0.000 1.020 145 V HN 0.633 nan 8.190 nan 0.000 0.439 146 T N 4.521 118.996 114.554 -0.131 0.000 2.779 146 T HA 0.618 4.973 4.350 0.008 0.000 0.280 146 T C -0.925 173.697 174.700 -0.130 0.000 0.987 146 T CA -0.221 61.816 62.100 -0.104 0.000 0.966 146 T CB 1.267 70.081 68.868 -0.090 0.000 0.933 146 T HN 0.467 nan 8.240 nan 0.000 0.442 147 V N 3.646 123.490 119.914 -0.118 0.000 2.444 147 V HA 0.644 4.770 4.120 0.008 0.000 0.294 147 V C 0.160 176.149 176.094 -0.174 0.000 1.022 147 V CA -0.582 61.615 62.300 -0.172 0.000 0.850 147 V CB 1.992 33.733 31.823 -0.136 0.000 0.992 147 V HN 0.885 nan 8.190 nan 0.000 0.426 148 T N 3.711 118.102 114.554 -0.272 0.000 2.900 148 T HA 0.593 4.948 4.350 0.008 0.000 0.295 148 T C -1.649 172.830 174.700 -0.368 0.000 1.044 148 T CA -0.347 61.636 62.100 -0.196 0.000 0.995 148 T CB 1.281 70.085 68.868 -0.107 0.000 1.072 148 T HN 0.564 nan 8.240 nan 0.000 0.473 149 W N 2.696 123.984 121.300 -0.020 0.000 2.475 149 W HA 0.428 5.099 4.660 0.019 0.000 0.317 149 W C 0.476 176.987 176.519 -0.013 0.000 1.046 149 W CA -0.441 56.896 57.345 -0.014 0.000 1.215 149 W CB 0.648 30.099 29.460 -0.015 0.000 1.335 149 W HN 0.711 nan 8.180 nan 0.000 0.471 150 N N 2.134 120.948 118.700 0.189 0.000 2.705 150 N HA -0.250 4.495 4.740 0.008 0.000 0.255 150 N C 0.313 175.860 175.510 0.061 0.000 1.008 150 N CA 1.594 54.713 53.050 0.117 0.000 0.742 150 N CB -1.556 37.013 38.487 0.137 0.000 0.906 150 N HN 0.507 nan 8.380 nan 0.000 0.541 151 S N -2.927 112.783 115.700 0.017 0.000 3.358 151 S HA -0.187 4.288 4.470 0.008 0.000 0.309 151 S C 1.398 176.003 174.600 0.009 0.000 1.247 151 S CA 1.914 60.113 58.200 -0.003 0.000 0.961 151 S CB -1.438 61.760 63.200 -0.003 0.000 1.074 151 S HN 1.647 nan 8.310 nan 0.000 0.625 152 G N -1.190 107.631 108.800 0.035 0.000 2.218 152 G HA2 -0.291 3.674 3.960 0.008 0.000 0.216 152 G HA3 -0.291 3.674 3.960 0.008 0.000 0.216 152 G C 0.825 175.753 174.900 0.046 0.000 0.994 152 G CA 0.674 45.797 45.100 0.037 0.000 0.637 152 G HN 0.746 nan 8.290 nan 0.000 0.505 153 S N 0.088 115.819 115.700 0.051 0.000 2.343 153 S HA 0.100 4.575 4.470 0.008 0.000 0.219 153 S C 1.223 175.853 174.600 0.049 0.000 1.033 153 S CA 0.788 59.014 58.200 0.042 0.000 1.014 153 S CB -0.175 63.050 63.200 0.042 0.000 0.915 153 S HN 0.440 nan 8.310 nan 0.000 0.435 154 L N 2.829 124.101 121.223 0.081 0.000 2.433 154 L HA 0.141 4.486 4.340 0.008 0.000 0.284 154 L C 0.963 177.878 176.870 0.075 0.000 1.120 154 L CA -0.417 54.461 54.840 0.063 0.000 0.879 154 L CB 0.365 42.472 42.059 0.079 0.000 1.232 154 L HN 0.333 nan 8.230 nan 0.000 0.454 155 S N -1.070 114.644 115.700 0.024 0.000 2.665 155 S HA 0.122 4.597 4.470 0.008 0.000 0.240 155 S C 0.776 175.355 174.600 -0.035 0.000 1.081 155 S CA -0.414 57.795 58.200 0.015 0.000 0.887 155 S CB 0.381 63.588 63.200 0.011 0.000 0.805 155 S HN 0.438 nan 8.310 nan 0.000 0.486 156 S N 1.445 117.114 115.700 -0.052 0.000 2.565 156 S HA 0.546 5.021 4.470 0.008 0.000 0.276 156 S C 1.061 175.584 174.600 -0.129 0.000 1.326 156 S CA 0.144 58.295 58.200 -0.081 0.000 1.045 156 S CB 0.646 63.809 63.200 -0.060 0.000 0.918 156 S HN 1.192 nan 8.310 nan 0.000 0.505 157 G N 1.189 109.884 108.800 -0.175 0.000 2.198 157 G HA2 -0.199 3.766 3.960 0.008 0.000 0.257 157 G HA3 -0.199 3.766 3.960 0.008 0.000 0.257 157 G C -0.171 174.528 174.900 -0.335 0.000 1.042 157 G CA -0.034 44.923 45.100 -0.238 0.000 0.791 157 G HN 0.664 nan 8.290 nan 0.000 0.502 158 V N 1.515 121.214 119.914 -0.359 0.000 2.513 158 V HA 0.625 4.750 4.120 0.008 0.000 0.299 158 V C -0.181 175.660 176.094 -0.422 0.000 1.035 158 V CA -0.967 61.153 62.300 -0.300 0.000 0.889 158 V CB 1.819 33.594 31.823 -0.079 0.000 0.988 158 V HN 0.377 nan 8.190 nan 0.000 0.440 159 H N 2.162 121.157 119.070 -0.126 0.000 2.800 159 H HA 0.411 4.967 4.556 -0.001 0.000 0.322 159 H C -0.581 174.483 175.328 -0.440 0.000 0.979 159 H CA -0.388 55.443 56.048 -0.362 0.000 1.277 159 H CB 1.893 31.359 29.762 -0.493 0.000 1.484 159 H HN 0.538 nan 8.280 nan 0.000 0.512 160 T N 5.271 119.682 114.554 -0.238 0.000 2.770 160 T HA 0.305 4.660 4.350 0.008 0.000 0.297 160 T C 0.305 174.876 174.700 -0.214 0.000 0.997 160 T CA -0.511 61.533 62.100 -0.094 0.000 0.949 160 T CB 0.029 68.915 68.868 0.030 0.000 0.941 160 T HN 0.161 nan 8.240 nan 0.000 0.457 161 F N 3.334 123.364 119.950 0.133 0.000 2.382 161 F HA 0.395 4.923 4.527 0.001 0.000 0.331 161 F C -1.732 174.126 175.800 0.096 0.000 1.121 161 F CA -2.529 55.532 58.000 0.102 0.000 1.183 161 F CB -0.090 38.965 39.000 0.092 0.000 1.207 161 F HN 0.310 nan 8.300 nan 0.000 0.555 162 P HA 0.129 nan 4.420 nan 0.000 0.265 162 P C -0.836 176.582 177.300 0.198 0.000 1.193 162 P CA -0.094 63.110 63.100 0.173 0.000 0.765 162 P CB 0.473 32.261 31.700 0.146 0.000 0.823 163 A N 3.284 126.210 122.820 0.177 0.000 2.386 163 A HA 0.384 4.710 4.320 0.008 0.000 0.248 163 A C -0.180 177.550 177.584 0.244 0.000 1.082 163 A CA -0.104 52.066 52.037 0.222 0.000 0.789 163 A CB 0.175 19.297 19.000 0.203 0.000 1.025 163 A HN 0.383 nan 8.150 nan 0.000 0.490 164 V N 2.352 122.409 119.914 0.240 0.000 2.555 164 V HA 0.373 4.498 4.120 0.008 0.000 0.302 164 V C -0.371 175.794 176.094 0.118 0.000 1.038 164 V CA -0.613 61.793 62.300 0.177 0.000 0.887 164 V CB 1.361 33.240 31.823 0.093 0.000 0.991 164 V HN 0.792 nan 8.190 nan 0.000 0.434 165 L N 4.153 125.389 121.223 0.021 0.000 2.265 165 L HA 0.522 4.867 4.340 0.008 0.000 0.288 165 L C -0.158 176.615 176.870 -0.162 0.000 1.058 165 L CA 0.601 55.273 54.840 -0.280 0.000 0.809 165 L CB 0.994 42.862 42.059 -0.319 0.000 1.179 165 L HN 0.846 nan 8.230 nan 0.000 0.429 166 Q N 3.419 123.105 119.800 -0.190 0.000 2.337 166 Q HA 0.339 4.684 4.340 0.008 0.000 0.260 166 Q C -0.563 175.347 176.000 -0.151 0.000 0.982 166 Q CA -0.353 55.377 55.803 -0.121 0.000 0.734 166 Q CB 1.193 29.885 28.738 -0.076 0.000 1.272 166 Q HN 0.783 nan 8.270 nan 0.000 0.461 167 S N 4.198 119.813 115.700 -0.141 0.000 3.608 167 S HA -0.151 4.324 4.470 0.008 0.000 0.382 167 S C -0.342 174.124 174.600 -0.224 0.000 0.945 167 S CA 1.111 59.221 58.200 -0.150 0.000 1.256 167 S CB -1.078 62.056 63.200 -0.110 0.000 0.913 167 S HN 1.034 nan 8.310 nan 0.000 0.518 168 D N -1.127 119.095 120.400 -0.297 0.000 2.911 168 D HA -0.209 4.437 4.640 0.008 0.000 0.227 168 D C -0.210 175.776 176.300 -0.523 0.000 1.164 168 D CA 1.508 55.214 54.000 -0.491 0.000 0.782 168 D CB -0.995 39.481 40.800 -0.539 0.000 1.094 168 D HN 0.646 nan 8.370 nan 0.000 0.425 169 L N -0.154 120.847 121.223 -0.371 0.000 2.455 169 L HA 0.426 4.771 4.340 0.008 0.000 0.264 169 L C -0.352 176.278 176.870 -0.399 0.000 0.968 169 L CA -0.979 53.705 54.840 -0.260 0.000 0.827 169 L CB 1.613 43.579 42.059 -0.154 0.000 1.317 169 L HN -0.212 nan 8.230 nan 0.000 0.407 170 Y N 0.424 120.511 120.300 -0.356 0.000 2.376 170 Y HA 0.632 5.187 4.550 0.008 0.000 0.325 170 Y C 0.350 175.953 175.900 -0.495 0.000 1.199 170 Y CA -0.426 57.355 58.100 -0.532 0.000 1.206 170 Y CB 2.177 40.064 38.460 -0.956 0.000 1.229 170 Y HN 0.375 nan 8.280 nan 0.000 0.480 171 T N 4.306 118.862 114.554 0.004 0.000 2.916 171 T HA 0.630 4.985 4.350 0.008 0.000 0.298 171 T C -1.413 173.425 174.700 0.231 0.000 1.031 171 T CA -0.716 61.467 62.100 0.138 0.000 0.993 171 T CB 1.194 70.118 68.868 0.092 0.000 1.045 171 T HN 0.616 nan 8.240 nan 0.000 0.454 172 L N 1.042 122.448 121.223 0.305 0.000 2.409 172 L HA 0.929 5.275 4.340 0.008 0.000 0.255 172 L C -1.508 175.513 176.870 0.252 0.000 1.027 172 L CA -0.453 54.559 54.840 0.287 0.000 0.834 172 L CB 2.281 44.538 42.059 0.331 0.000 1.426 172 L HN 0.681 nan 8.230 nan 0.000 0.411 173 S N 0.974 116.854 115.700 0.299 0.000 2.541 173 S HA 0.628 5.103 4.470 0.008 0.000 0.271 173 S C -1.402 173.498 174.600 0.501 0.000 1.133 173 S CA -0.537 57.857 58.200 0.324 0.000 0.876 173 S CB 1.925 65.262 63.200 0.228 0.000 1.105 173 S HN 0.673 nan 8.310 nan 0.000 0.470 174 S N 1.528 117.499 115.700 0.451 0.000 2.526 174 S HA 0.809 5.284 4.470 0.008 0.000 0.293 174 S C -0.819 174.098 174.600 0.530 0.000 1.092 174 S CA -0.529 57.972 58.200 0.503 0.000 0.980 174 S CB 1.106 64.602 63.200 0.493 0.000 1.048 174 S HN 0.853 nan 8.310 nan 0.000 0.483 175 S N 2.412 118.348 115.700 0.394 0.000 2.536 175 S HA 0.832 5.307 4.470 0.008 0.000 0.298 175 S C -1.046 173.446 174.600 -0.181 0.000 1.083 175 S CA -0.704 57.597 58.200 0.168 0.000 0.995 175 S CB 1.608 64.975 63.200 0.279 0.000 1.058 175 S HN 0.729 nan 8.310 nan 0.000 0.488 176 V N 2.257 121.874 119.914 -0.496 0.000 2.638 176 V HA 0.682 4.808 4.120 0.008 0.000 0.306 176 V C -0.855 175.010 176.094 -0.381 0.000 1.052 176 V CA -0.164 61.736 62.300 -0.666 0.000 0.885 176 V CB 2.248 33.262 31.823 -1.348 0.000 0.999 176 V HN 1.148 nan 8.190 nan 0.000 0.424 177 T N 6.221 120.622 114.554 -0.255 0.000 2.794 177 T HA 0.694 5.049 4.350 0.008 0.000 0.280 177 T C -0.431 174.182 174.700 -0.145 0.000 0.987 177 T CA -0.318 61.691 62.100 -0.153 0.000 0.993 177 T CB 1.363 70.178 68.868 -0.089 0.000 0.939 177 T HN 1.017 nan 8.240 nan 0.000 0.449 178 V N 1.183 121.030 119.914 -0.113 0.000 3.102 178 V HA 0.807 4.933 4.120 0.008 0.000 0.312 178 V C -3.145 172.917 176.094 -0.053 0.000 1.135 178 V CA -3.401 58.849 62.300 -0.084 0.000 1.022 178 V CB 1.771 33.543 31.823 -0.084 0.000 1.056 178 V HN 0.475 nan 8.190 nan 0.000 0.436 179 P HA 0.280 nan 4.420 nan 0.000 0.271 179 P C 0.751 178.038 177.300 -0.023 0.000 1.218 179 P CA 0.172 63.256 63.100 -0.026 0.000 0.780 179 P CB 0.865 32.553 31.700 -0.020 0.000 0.901 180 S N 0.456 116.146 115.700 -0.017 0.000 2.419 180 S HA -0.145 4.330 4.470 0.008 0.000 0.235 180 S C 1.764 176.359 174.600 -0.008 0.000 1.019 180 S CA 1.536 59.728 58.200 -0.013 0.000 0.982 180 S CB -0.740 62.455 63.200 -0.009 0.000 0.789 180 S HN 0.480 nan 8.310 nan 0.000 0.490 181 S N 2.581 118.276 115.700 -0.008 0.000 2.348 181 S HA -0.044 4.431 4.470 0.008 0.000 0.221 181 S C -0.560 174.038 174.600 -0.003 0.000 1.033 181 S CA 1.149 59.346 58.200 -0.005 0.000 1.010 181 S CB -1.588 61.609 63.200 -0.005 0.000 0.891 181 S HN 0.393 nan 8.310 nan 0.000 0.442 182 P HA -0.013 nan 4.420 nan 0.000 0.221 182 P C 0.553 177.853 177.300 0.000 0.000 1.145 182 P CA 1.031 64.129 63.100 -0.004 0.000 0.795 182 P CB 0.194 31.888 31.700 -0.010 0.000 0.775 183 R N -0.231 120.267 120.500 -0.002 0.000 2.534 183 R HA 0.264 4.609 4.340 0.008 0.000 0.301 183 R C -2.013 174.290 176.300 0.006 0.000 0.961 183 R CA -2.144 53.958 56.100 0.004 0.000 0.871 183 R CB 1.075 31.374 30.300 -0.001 0.000 1.170 183 R HN -0.023 nan 8.270 nan 0.000 0.446 184 P HA 0.061 nan 4.420 nan 0.000 0.255 184 P C 0.411 177.721 177.300 0.017 0.000 1.248 184 P CA 0.146 63.257 63.100 0.017 0.000 0.807 184 P CB 0.515 32.227 31.700 0.021 0.000 1.150 185 S N -0.187 115.520 115.700 0.012 0.000 2.399 185 S HA -0.179 4.296 4.470 0.008 0.000 0.235 185 S C 1.039 175.648 174.600 0.014 0.000 1.063 185 S CA 1.416 59.623 58.200 0.012 0.000 1.070 185 S CB -0.597 62.607 63.200 0.008 0.000 0.904 185 S HN 0.236 nan 8.310 nan 0.000 0.456 186 E N 1.285 121.494 120.200 0.016 0.000 2.199 186 E HA 0.364 4.720 4.350 0.008 0.000 0.265 186 E C -0.878 175.740 176.600 0.030 0.000 0.882 186 E CA -0.294 56.119 56.400 0.020 0.000 0.759 186 E CB 1.723 31.433 29.700 0.016 0.000 1.148 186 E HN 0.103 nan 8.360 nan 0.000 0.412 187 T N 1.838 116.414 114.554 0.037 0.000 2.923 187 T HA 0.102 4.457 4.350 0.008 0.000 0.304 187 T C 0.004 174.750 174.700 0.076 0.000 1.044 187 T CA 0.233 62.365 62.100 0.053 0.000 1.141 187 T CB 0.197 69.094 68.868 0.048 0.000 1.023 187 T HN 0.117 nan 8.240 nan 0.000 0.533 188 V N 4.126 124.105 119.914 0.108 0.000 2.483 188 V HA 0.517 4.642 4.120 0.008 0.000 0.297 188 V C 0.068 176.316 176.094 0.256 0.000 1.027 188 V CA -0.743 61.668 62.300 0.186 0.000 0.855 188 V CB 2.206 34.117 31.823 0.148 0.000 0.995 188 V HN 0.978 nan 8.190 nan 0.000 0.424 189 T N 3.460 118.181 114.554 0.278 0.000 2.921 189 T HA 0.375 4.730 4.350 0.008 0.000 0.297 189 T C -0.290 174.367 174.700 -0.072 0.000 1.013 189 T CA -0.449 61.728 62.100 0.129 0.000 0.990 189 T CB 1.299 70.191 68.868 0.041 0.000 1.023 189 T HN 0.972 nan 8.240 nan 0.000 0.447 190 c N 3.063 121.396 118.600 -0.445 0.000 2.388 190 c HA 0.733 5.309 4.570 0.008 0.000 0.362 190 c C -0.018 173.772 174.090 -0.500 0.000 1.266 190 c CA -1.109 54.602 56.329 -1.031 0.000 2.028 190 c CB -1.131 40.545 42.510 -1.390 0.000 2.440 190 c HN 0.885 nan 8.230 nan 0.000 0.547 191 N N 2.008 120.443 118.700 -0.442 0.000 2.446 191 N HA 0.578 5.323 4.740 0.008 0.000 0.265 191 N C -1.071 174.283 175.510 -0.260 0.000 0.975 191 N CA -0.466 52.429 53.050 -0.259 0.000 0.928 191 N CB 1.784 40.165 38.487 -0.177 0.000 1.160 191 N HN 0.645 nan 8.380 nan 0.000 0.495 192 V N 1.175 120.958 119.914 -0.217 0.000 2.417 192 V HA 0.827 4.952 4.120 0.008 0.000 0.291 192 V C -0.191 175.815 176.094 -0.146 0.000 1.024 192 V CA -0.788 61.394 62.300 -0.197 0.000 0.861 192 V CB 1.213 32.912 31.823 -0.208 0.000 0.985 192 V HN 0.767 nan 8.190 nan 0.000 0.436 193 A N 3.115 125.856 122.820 -0.131 0.000 2.355 193 A HA 0.713 5.038 4.320 0.008 0.000 0.317 193 A C -0.742 176.804 177.584 -0.064 0.000 1.094 193 A CA -0.517 51.467 52.037 -0.090 0.000 0.764 193 A CB 1.056 20.006 19.000 -0.084 0.000 1.230 193 A HN 0.978 nan 8.150 nan 0.000 0.448 194 H N 5.168 124.146 119.070 -0.154 0.000 2.791 194 H HA 0.256 4.817 4.556 0.008 0.000 0.272 194 H C -2.059 173.215 175.328 -0.090 0.000 1.188 194 H CA -1.941 54.014 56.048 -0.155 0.000 1.436 194 H CB 1.709 31.377 29.762 -0.158 0.000 1.467 194 H HN 0.476 nan 8.280 nan 0.000 0.500 195 P HA -0.211 nan 4.420 nan 0.000 0.214 195 P C 1.421 178.536 177.300 -0.309 0.000 1.163 195 P CA 1.747 64.708 63.100 -0.232 0.000 0.889 195 P CB 0.123 31.717 31.700 -0.176 0.000 0.790 196 A N 0.365 122.874 122.820 -0.518 0.000 2.093 196 A HA -0.176 4.149 4.320 0.008 0.000 0.222 196 A C 2.145 179.591 177.584 -0.229 0.000 1.162 196 A CA 2.459 54.261 52.037 -0.392 0.000 0.655 196 A CB -1.305 17.455 19.000 -0.400 0.000 0.805 196 A HN 0.471 nan 8.150 nan 0.000 0.461 197 S N -2.923 112.647 115.700 -0.216 0.000 2.629 197 S HA 0.310 4.785 4.470 0.008 0.000 0.236 197 S C 0.548 175.160 174.600 0.021 0.000 1.010 197 S CA 0.759 58.991 58.200 0.053 0.000 0.981 197 S CB -0.170 63.212 63.200 0.303 0.000 0.919 197 S HN 0.854 nan 8.310 nan 0.000 0.514 198 S N 0.595 116.266 115.700 -0.048 0.000 3.587 198 S HA -0.144 4.331 4.470 0.008 0.000 0.337 198 S C 0.138 174.732 174.600 -0.010 0.000 1.119 198 S CA 1.080 59.259 58.200 -0.036 0.000 0.976 198 S CB -2.417 60.769 63.200 -0.024 0.000 0.922 198 S HN 0.729 nan 8.310 nan 0.000 0.503 199 T N 2.483 117.047 114.554 0.017 0.000 2.767 199 T HA 0.447 4.802 4.350 0.008 0.000 0.284 199 T C -0.018 174.677 174.700 -0.009 0.000 0.973 199 T CA -0.323 61.789 62.100 0.020 0.000 0.996 199 T CB 0.838 69.740 68.868 0.056 0.000 0.927 199 T HN 0.185 nan 8.240 nan 0.000 0.456 200 K N 2.803 123.185 120.400 -0.030 0.000 2.507 200 K HA 0.646 4.971 4.320 0.008 0.000 0.252 200 K C -0.997 175.568 176.600 -0.058 0.000 0.943 200 K CA -0.859 55.398 56.287 -0.051 0.000 0.808 200 K CB 2.135 34.606 32.500 -0.049 0.000 1.142 200 K HN 0.469 nan 8.250 nan 0.000 0.426 201 V N -1.069 118.797 119.914 -0.081 0.000 2.789 201 V HA 0.567 4.692 4.120 0.008 0.000 0.311 201 V C -1.227 174.804 176.094 -0.104 0.000 1.073 201 V CA -0.903 61.347 62.300 -0.083 0.000 0.921 201 V CB 2.337 34.106 31.823 -0.091 0.000 1.009 201 V HN 0.589 nan 8.190 nan 0.000 0.426 202 D N 2.786 123.135 120.400 -0.085 0.000 2.408 202 D HA 0.527 5.172 4.640 0.008 0.000 0.243 202 D C -0.900 175.357 176.300 -0.072 0.000 1.075 202 D CA -0.325 53.620 54.000 -0.091 0.000 0.832 202 D CB 2.487 43.249 40.800 -0.062 0.000 1.162 202 D HN 0.668 nan 8.370 nan 0.000 0.515 203 K N 1.949 122.295 120.400 -0.089 0.000 2.483 203 K HA 0.187 4.512 4.320 0.008 0.000 0.256 203 K C -0.719 175.881 176.600 0.001 0.000 0.961 203 K CA -0.711 55.551 56.287 -0.042 0.000 0.873 203 K CB 1.046 33.514 32.500 -0.054 0.000 1.107 203 K HN 0.140 nan 8.250 nan 0.000 0.432 204 K N 5.668 126.088 120.400 0.033 0.000 2.297 204 K HA 0.204 4.529 4.320 0.008 0.000 0.286 204 K C -0.296 176.362 176.600 0.097 0.000 1.053 204 K CA -0.582 55.747 56.287 0.070 0.000 0.940 204 K CB 0.472 33.004 32.500 0.052 0.000 1.019 204 K HN 0.527 nan 8.250 nan 0.000 0.475 205 I N 6.863 127.518 120.570 0.141 0.000 2.329 205 I HA 0.031 4.206 4.170 0.008 0.000 0.295 205 I C 0.266 176.438 176.117 0.093 0.000 1.109 205 I CA -0.355 61.028 61.300 0.139 0.000 1.297 205 I CB -0.297 37.814 38.000 0.186 0.000 1.433 205 I HN 0.319 nan 8.210 nan 0.000 0.509 206 V N 5.658 125.617 119.914 0.075 0.000 2.612 206 V HA 0.657 4.782 4.120 0.008 0.000 0.301 206 V C -2.388 173.735 176.094 0.048 0.000 1.046 206 V CA -2.309 60.024 62.300 0.055 0.000 0.946 206 V CB 1.102 32.953 31.823 0.047 0.000 1.003 206 V HN 0.444 nan 8.190 nan 0.000 0.459 207 P HA 0.230 nan 4.420 nan 0.000 0.266 207 P C 0.653 177.971 177.300 0.030 0.000 1.195 207 P CA 0.016 63.135 63.100 0.031 0.000 0.768 207 P CB 0.525 32.239 31.700 0.024 0.000 0.838 208 R N 2.581 123.097 120.500 0.027 0.000 2.126 208 R HA 0.019 4.364 4.340 0.008 0.000 0.224 208 R C 0.912 177.223 176.300 0.019 0.000 1.128 208 R CA 1.872 57.986 56.100 0.024 0.000 0.895 208 R CB -1.453 28.859 30.300 0.020 0.000 0.817 208 R HN 0.783 nan 8.270 nan 0.000 0.435 209 D N 0.000 120.409 120.400 0.015 0.000 6.856 209 D HA 0.000 4.645 4.640 0.008 0.000 0.175 209 D CA 0.000 54.007 54.000 0.012 0.000 0.868 209 D CB 0.000 nan 40.800 nan 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683