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 2bmk_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGHSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGL DATA SEQUENCE IANGYTKEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcVRDKGSYF DATA SEQUENCE AYWGQGTTVT VSSAKTTPPS VYPLAPGSXX QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 V N 4.383 124.250 119.914 -0.078 0.000 2.508 2 V HA 0.300 4.420 4.120 0.000 0.000 0.281 2 V C 0.103 176.164 176.094 -0.056 0.000 1.041 2 V CA 0.333 62.514 62.300 -0.198 0.000 1.016 2 V CB 0.935 32.196 31.823 -0.937 0.000 0.984 2 V HN 0.585 nan 8.190 nan 0.000 0.478 3 K N 4.949 125.361 120.400 0.020 0.000 2.468 3 K HA 0.741 5.061 4.320 0.000 0.000 0.252 3 K C -2.135 174.506 176.600 0.068 0.000 0.932 3 K CA -0.818 55.498 56.287 0.048 0.000 0.794 3 K CB 1.833 34.349 32.500 0.027 0.000 1.241 3 K HN 0.392 nan 8.250 nan 0.000 0.428 4 L N 2.772 124.037 121.223 0.070 0.000 2.410 4 L HA 0.454 4.794 4.340 0.000 0.000 0.270 4 L C -1.062 175.837 176.870 0.048 0.000 0.983 4 L CA -0.216 54.655 54.840 0.052 0.000 0.822 4 L CB 1.799 43.892 42.059 0.056 0.000 1.285 4 L HN 0.781 nan 8.230 nan 0.000 0.409 5 Q N 2.540 122.349 119.800 0.014 0.000 2.295 5 Q HA 0.392 4.732 4.340 0.000 0.000 0.259 5 Q C -1.234 174.782 176.000 0.028 0.000 0.966 5 Q CA -0.507 55.312 55.803 0.027 0.000 0.763 5 Q CB 1.964 30.707 28.738 0.008 0.000 1.283 5 Q HN 0.685 nan 8.270 nan 0.000 0.445 6 E N 1.076 121.319 120.200 0.072 0.000 2.314 6 E HA 0.612 4.962 4.350 0.000 0.000 0.262 6 E C -0.425 176.218 176.600 0.073 0.000 1.093 6 E CA -0.064 56.405 56.400 0.115 0.000 0.908 6 E CB 1.343 31.163 29.700 0.200 0.000 1.091 6 E HN 0.690 nan 8.360 nan 0.000 0.425 7 S N -1.131 114.611 115.700 0.071 0.000 2.656 7 S HA 0.617 5.087 4.470 0.000 0.000 0.265 7 S C 0.568 175.169 174.600 0.002 0.000 1.132 7 S CA -0.472 57.742 58.200 0.023 0.000 0.819 7 S CB 0.940 64.145 63.200 0.009 0.000 1.119 7 S HN 1.079 nan 8.310 nan 0.000 0.476 8 G N -0.410 108.376 108.800 -0.024 0.000 2.213 8 G HA2 0.055 4.015 3.960 0.000 0.000 0.236 8 G HA3 0.055 4.015 3.960 0.000 0.000 0.236 8 G C 0.770 175.617 174.900 -0.088 0.000 0.991 8 G CA 0.236 45.306 45.100 -0.050 0.000 0.629 8 G HN 1.785 nan 8.290 nan 0.000 0.517 9 G N 0.054 108.804 108.800 -0.082 0.000 2.483 9 G HA2 0.715 4.675 3.960 0.000 0.000 0.248 9 G HA3 0.715 4.675 3.960 0.000 0.000 0.248 9 G C 0.578 175.431 174.900 -0.079 0.000 1.248 9 G CA 1.078 46.120 45.100 -0.097 0.000 0.838 9 G HN 1.680 nan 8.290 nan 0.000 0.566 10 G N -0.062 108.688 108.800 -0.083 0.000 2.360 10 G HA2 0.453 4.413 3.960 0.000 0.000 0.276 10 G HA3 0.453 4.413 3.960 0.000 0.000 0.276 10 G C -1.493 173.359 174.900 -0.079 0.000 1.256 10 G CA -0.611 44.441 45.100 -0.080 0.000 0.890 10 G HN 1.136 nan 8.290 nan 0.000 0.486 11 L N 0.687 121.862 121.223 -0.080 0.000 2.331 11 L HA 0.797 5.137 4.340 0.000 0.000 0.278 11 L C -0.083 176.764 176.870 -0.038 0.000 1.106 11 L CA -0.542 54.259 54.840 -0.064 0.000 0.824 11 L CB 1.212 43.236 42.059 -0.059 0.000 1.142 11 L HN 0.927 nan 8.230 nan 0.000 0.443 12 V N 5.634 125.532 119.914 -0.027 0.000 2.808 12 V HA 0.428 4.548 4.120 0.000 0.000 0.308 12 V C -0.614 175.441 176.094 -0.065 0.000 1.099 12 V CA -0.573 61.704 62.300 -0.039 0.000 0.920 12 V CB 2.196 33.996 31.823 -0.039 0.000 1.014 12 V HN 0.910 nan 8.190 nan 0.000 0.425 13 Q N 6.469 126.156 119.800 -0.189 0.000 2.314 13 Q HA 0.332 4.672 4.340 0.000 0.000 0.258 13 Q C -2.410 173.426 176.000 -0.273 0.000 0.954 13 Q CA -1.515 54.094 55.803 -0.324 0.000 0.890 13 Q CB 0.987 29.317 28.738 -0.681 0.000 1.210 13 Q HN 0.533 nan 8.270 nan 0.000 0.410 14 P HA -0.139 nan 4.420 nan 0.000 0.263 14 P C 0.530 177.855 177.300 0.042 0.000 1.175 14 P CA 1.327 64.417 63.100 -0.016 0.000 0.761 14 P CB 0.342 32.042 31.700 0.002 0.000 0.794 15 G N 0.732 109.594 108.800 0.102 0.000 2.199 15 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 15 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 15 G C 0.362 175.407 174.900 0.242 0.000 0.982 15 G CA -0.090 45.103 45.100 0.156 0.000 0.632 15 G HN 0.652 nan 8.290 nan 0.000 0.529 16 H N -0.032 119.041 119.070 0.005 0.000 2.584 16 H HA 0.661 5.217 4.556 0.000 0.000 0.299 16 H C -0.011 175.299 175.328 -0.030 0.000 1.548 16 H CA -0.014 56.026 56.048 -0.013 0.000 1.544 16 H CB 1.208 30.961 29.762 -0.016 0.000 1.732 16 H HN 0.256 nan 8.280 nan 0.000 0.813 17 S N 0.506 116.251 115.700 0.076 0.000 2.568 17 S HA 0.447 4.917 4.470 0.000 0.000 0.293 17 S C -1.431 173.129 174.600 -0.065 0.000 1.089 17 S CA -0.634 57.547 58.200 -0.031 0.000 0.945 17 S CB 2.082 65.241 63.200 -0.067 0.000 1.077 17 S HN 0.317 nan 8.310 nan 0.000 0.485 18 L N 1.970 123.103 121.223 -0.150 0.000 2.455 18 L HA 0.592 4.932 4.340 0.000 0.000 0.264 18 L C -0.968 175.749 176.870 -0.253 0.000 0.968 18 L CA -0.341 54.390 54.840 -0.181 0.000 0.827 18 L CB 1.799 43.736 42.059 -0.203 0.000 1.317 18 L HN 0.691 nan 8.230 nan 0.000 0.407 19 R N 4.568 124.950 120.500 -0.197 0.000 2.387 19 R HA 0.696 5.036 4.340 0.000 0.000 0.314 19 R C -1.386 174.822 176.300 -0.154 0.000 0.958 19 R CA -0.644 55.342 56.100 -0.189 0.000 0.846 19 R CB 1.036 31.261 30.300 -0.125 0.000 1.147 19 R HN 0.726 nan 8.270 nan 0.000 0.447 20 L N 1.823 122.910 121.223 -0.227 0.000 2.360 20 L HA 0.482 4.822 4.340 0.000 0.000 0.271 20 L C 0.065 176.972 176.870 0.062 0.000 1.057 20 L CA -0.558 54.177 54.840 -0.174 0.000 0.803 20 L CB 2.006 43.798 42.059 -0.446 0.000 1.207 20 L HN 0.606 nan 8.230 nan 0.000 0.445 21 S N -0.073 115.698 115.700 0.118 0.000 2.638 21 S HA 0.549 5.019 4.470 0.000 0.000 0.302 21 S C -1.254 173.420 174.600 0.123 0.000 1.096 21 S CA -0.544 57.695 58.200 0.065 0.000 0.953 21 S CB 2.122 65.323 63.200 0.002 0.000 1.107 21 S HN 0.703 nan 8.310 nan 0.000 0.503 22 c N 2.717 121.286 118.600 -0.052 0.000 3.027 22 c HA 0.734 5.304 4.570 0.000 0.000 0.350 22 c C 0.036 174.014 174.090 -0.186 0.000 1.042 22 c CA -0.496 55.790 56.329 -0.072 0.000 1.350 22 c CB -1.280 41.144 42.510 -0.143 0.000 1.809 22 c HN 0.988 nan 8.230 nan 0.000 0.513 23 A N 4.554 127.278 122.820 -0.160 0.000 2.354 23 A HA 0.822 5.142 4.320 0.000 0.000 0.269 23 A C 0.541 178.014 177.584 -0.184 0.000 1.109 23 A CA 0.542 52.452 52.037 -0.211 0.000 0.800 23 A CB 0.536 19.447 19.000 -0.149 0.000 1.045 23 A HN 1.472 nan 8.150 nan 0.000 0.489 24 T N -1.307 113.081 114.554 -0.276 0.000 2.865 24 T HA 0.866 5.216 4.350 0.000 0.000 0.294 24 T C -0.415 174.109 174.700 -0.293 0.000 1.119 24 T CA 0.062 62.044 62.100 -0.197 0.000 1.007 24 T CB 1.483 70.277 68.868 -0.125 0.000 1.225 24 T HN 2.224 nan 8.240 nan 0.000 0.515 25 S N -1.366 114.188 115.700 -0.244 0.000 2.633 25 S HA 0.629 5.099 4.470 0.000 0.000 0.271 25 S C 0.510 175.042 174.600 -0.115 0.000 1.112 25 S CA 0.058 58.093 58.200 -0.275 0.000 0.828 25 S CB 0.717 63.823 63.200 -0.157 0.000 1.086 25 S HN 2.642 nan 8.310 nan 0.000 0.461 26 G N 0.123 108.862 108.800 -0.101 0.000 2.176 26 G HA2 0.102 4.062 3.960 0.000 0.000 0.232 26 G HA3 0.102 4.062 3.960 0.000 0.000 0.232 26 G C -0.192 174.813 174.900 0.175 0.000 0.986 26 G CA 0.541 45.669 45.100 0.047 0.000 0.643 26 G HN 2.146 nan 8.290 nan 0.000 0.522 27 F N -2.394 117.509 119.950 -0.080 0.000 2.744 27 F HA 0.660 5.187 4.527 0.000 0.000 0.311 27 F C -0.254 175.588 175.800 0.070 0.000 1.144 27 F CA -0.976 57.004 58.000 -0.034 0.000 0.938 27 F CB 0.372 39.254 39.000 -0.197 0.000 1.292 27 F HN 0.014 nan 8.300 nan 0.000 0.444 28 T N 3.815 118.510 114.554 0.235 0.000 2.840 28 T HA 0.073 4.423 4.350 0.000 0.000 0.276 28 T C 0.893 175.782 174.700 0.315 0.000 0.912 28 T CA 0.124 62.341 62.100 0.197 0.000 1.116 28 T CB -0.528 68.491 68.868 0.253 0.000 0.895 28 T HN 0.569 nan 8.240 nan 0.000 0.570 29 F N 4.099 123.972 119.950 -0.127 0.000 2.039 29 F HA -0.303 4.224 4.527 0.000 0.000 0.296 29 F C 2.771 178.716 175.800 0.242 0.000 1.119 29 F CA 2.604 60.601 58.000 -0.005 0.000 1.211 29 F CB -1.083 37.834 39.000 -0.137 0.000 0.956 29 F HN 0.613 nan 8.300 nan 0.000 0.496 30 T N -2.647 112.034 114.554 0.213 0.000 2.918 30 T HA -0.214 4.136 4.350 0.000 0.000 0.271 30 T C 1.562 176.324 174.700 0.103 0.000 1.104 30 T CA 1.634 63.830 62.100 0.159 0.000 1.114 30 T CB -0.618 68.386 68.868 0.227 0.000 0.855 30 T HN 0.330 nan 8.240 nan 0.000 0.518 31 D N -0.131 120.356 120.400 0.145 0.000 2.355 31 D HA 0.139 4.779 4.640 0.000 0.000 0.218 31 D C -0.396 175.797 176.300 -0.179 0.000 1.004 31 D CA 0.430 54.411 54.000 -0.031 0.000 0.880 31 D CB 0.128 40.898 40.800 -0.051 0.000 0.911 31 D HN 0.495 nan 8.370 nan 0.000 0.528 32 Y N -0.770 119.562 120.300 0.053 0.000 2.509 32 Y HA 0.285 4.835 4.550 0.000 0.000 0.341 32 Y C 0.060 176.021 175.900 0.100 0.000 1.038 32 Y CA -1.114 57.030 58.100 0.074 0.000 1.089 32 Y CB 0.841 39.341 38.460 0.067 0.000 1.241 32 Y HN -0.220 nan 8.280 nan 0.000 0.468 33 Y N 1.886 122.215 120.300 0.049 0.000 2.300 33 Y HA 0.454 5.004 4.550 0.000 0.000 0.328 33 Y C -0.032 175.847 175.900 -0.035 0.000 1.270 33 Y CA -1.117 56.983 58.100 0.000 0.000 1.352 33 Y CB 0.757 39.230 38.460 0.022 0.000 1.286 33 Y HN 0.291 nan 8.280 nan 0.000 0.536 34 M N 1.353 120.994 119.600 0.068 0.000 2.386 34 M HA 0.341 4.821 4.480 0.000 0.000 0.293 34 M C -0.722 175.511 176.300 -0.112 0.000 1.120 34 M CA -0.688 54.558 55.300 -0.090 0.000 0.909 34 M CB 2.045 34.563 32.600 -0.136 0.000 1.661 34 M HN 0.474 nan 8.290 nan 0.000 0.452 35 S N 0.950 116.497 115.700 -0.254 0.000 2.607 35 S HA 0.744 5.214 4.470 0.000 0.000 0.303 35 S C -1.726 172.666 174.600 -0.347 0.000 1.086 35 S CA -0.494 57.614 58.200 -0.152 0.000 0.995 35 S CB 1.487 64.734 63.200 0.079 0.000 1.084 35 S HN 0.607 nan 8.310 nan 0.000 0.507 36 W N 1.303 122.509 121.300 -0.157 0.000 2.632 36 W HA 0.688 5.348 4.660 0.000 0.000 0.328 36 W C -1.081 175.396 176.519 -0.070 0.000 1.044 36 W CA -0.449 56.853 57.345 -0.072 0.000 1.225 36 W CB 1.520 30.976 29.460 -0.008 0.000 1.396 36 W HN 0.303 nan 8.180 nan 0.000 0.499 37 V N 3.951 124.089 119.914 0.372 0.000 2.841 37 V HA 0.593 4.713 4.120 0.000 0.000 0.310 37 V C -0.439 175.880 176.094 0.376 0.000 1.090 37 V CA -1.277 61.233 62.300 0.350 0.000 0.930 37 V CB 2.047 34.098 31.823 0.380 0.000 1.014 37 V HN 0.606 nan 8.190 nan 0.000 0.425 38 R N 2.854 123.461 120.500 0.178 0.000 2.854 38 R HA 0.858 5.198 4.340 0.000 0.000 0.271 38 R C -1.098 175.249 176.300 0.078 0.000 0.994 38 R CA -0.939 55.103 56.100 -0.097 0.000 0.945 38 R CB 2.384 32.247 30.300 -0.728 0.000 1.194 38 R HN 0.643 nan 8.270 nan 0.000 0.476 39 Q N 2.182 122.012 119.800 0.049 0.000 2.374 39 Q HA 0.358 4.699 4.340 0.000 0.000 0.250 39 Q C -2.589 173.449 176.000 0.064 0.000 0.918 39 Q CA -2.104 53.774 55.803 0.125 0.000 0.778 39 Q CB 2.602 31.499 28.738 0.265 0.000 1.328 39 Q HN 0.496 nan 8.270 nan 0.000 0.445 40 P HA 0.159 nan 4.420 nan 0.000 0.276 40 P C -2.541 174.806 177.300 0.078 0.000 1.230 40 P CA -1.175 61.962 63.100 0.062 0.000 0.776 40 P CB 0.374 32.113 31.700 0.064 0.000 0.888 41 P HA -0.175 nan 4.420 nan 0.000 0.255 41 P C 0.986 178.334 177.300 0.081 0.000 1.151 41 P CA 1.475 64.626 63.100 0.086 0.000 0.767 41 P CB -0.597 31.160 31.700 0.095 0.000 0.736 42 G N 0.834 109.680 108.800 0.076 0.000 2.155 42 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 42 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 42 G C 0.299 175.236 174.900 0.062 0.000 0.983 42 G CA 0.748 45.888 45.100 0.067 0.000 0.676 42 G HN 0.940 nan 8.290 nan 0.000 0.528 43 K N -0.914 119.527 120.400 0.068 0.000 2.312 43 K HA 1.042 5.362 4.320 0.000 0.000 0.236 43 K C 0.531 177.173 176.600 0.070 0.000 1.079 43 K CA 0.562 56.887 56.287 0.064 0.000 0.900 43 K CB 0.595 33.134 32.500 0.065 0.000 1.297 43 K HN 1.820 nan 8.250 nan 0.000 0.498 44 A N 0.020 122.881 122.820 0.068 0.000 2.313 44 A HA 0.655 4.975 4.320 0.000 0.000 0.261 44 A C 0.194 177.841 177.584 0.106 0.000 1.090 44 A CA -0.445 51.638 52.037 0.076 0.000 0.807 44 A CB -0.232 18.808 19.000 0.066 0.000 1.055 44 A HN 0.669 nan 8.150 nan 0.000 0.492 45 L N 0.446 121.746 121.223 0.127 0.000 2.439 45 L HA 0.360 4.700 4.340 0.000 0.000 0.269 45 L C 0.640 177.625 176.870 0.191 0.000 1.179 45 L CA 0.187 55.142 54.840 0.192 0.000 0.828 45 L CB 0.545 42.745 42.059 0.235 0.000 1.106 45 L HN 0.861 nan 8.230 nan 0.000 0.467 46 E N 1.744 122.077 120.200 0.222 0.000 2.260 46 E HA 0.136 4.486 4.350 0.000 0.000 0.266 46 E C -1.694 175.090 176.600 0.306 0.000 0.887 46 E CA -0.770 55.763 56.400 0.221 0.000 0.777 46 E CB 1.124 30.909 29.700 0.142 0.000 1.205 46 E HN 0.475 nan 8.360 nan 0.000 0.414 47 W N 6.728 128.120 121.300 0.154 0.000 2.304 47 W HA 0.227 4.887 4.660 0.000 0.000 0.313 47 W C -0.285 176.352 176.519 0.198 0.000 1.323 47 W CA -0.141 57.318 57.345 0.191 0.000 1.223 47 W CB 0.638 30.186 29.460 0.148 0.000 1.237 47 W HN 0.693 nan 8.180 nan 0.000 0.535 48 L N 5.661 126.710 121.223 -0.289 0.000 2.408 48 L HA 0.472 4.812 4.340 0.000 0.000 0.215 48 L C 1.288 177.764 176.870 -0.656 0.000 1.081 48 L CA 0.621 55.322 54.840 -0.231 0.000 0.840 48 L CB -0.629 41.478 42.059 0.081 0.000 1.002 48 L HN 0.680 nan 8.230 nan 0.000 0.468 49 G N 0.181 107.999 108.800 -1.637 0.000 2.359 49 G HA2 0.307 4.267 3.960 0.000 0.000 0.293 49 G HA3 0.307 4.267 3.960 0.000 0.000 0.293 49 G C -2.071 172.385 174.900 -0.741 0.000 1.300 49 G CA -0.276 43.868 45.100 -1.593 0.000 0.888 49 G HN 0.019 nan 8.290 nan 0.000 0.541 50 L N -1.415 119.690 121.223 -0.197 0.000 2.502 50 L HA 0.990 5.330 4.340 0.000 0.000 0.253 50 L C -1.383 175.469 176.870 -0.029 0.000 1.070 50 L CA -1.135 53.752 54.840 0.078 0.000 0.871 50 L CB 2.037 44.358 42.059 0.435 0.000 1.487 50 L HN 1.090 nan 8.230 nan 0.000 0.408 51 I N -0.018 120.543 120.570 -0.015 0.000 3.343 51 I HA 0.625 4.795 4.170 0.000 0.000 0.315 51 I C 1.388 177.393 176.117 -0.186 0.000 1.153 51 I CA 0.161 61.416 61.300 -0.075 0.000 0.952 51 I CB 2.237 40.232 38.000 -0.007 0.000 1.287 51 I HN 1.044 nan 8.210 nan 0.000 0.472 52 A N 2.501 125.151 122.820 -0.283 0.000 4.110 52 A HA -0.330 3.990 4.320 0.000 0.000 0.235 52 A C 1.020 178.500 177.584 -0.174 0.000 0.729 52 A CA 2.653 54.580 52.037 -0.183 0.000 1.089 52 A CB -1.876 17.046 19.000 -0.130 0.000 1.235 52 A HN 0.829 nan 8.150 nan 0.000 0.592 53 N N -0.694 117.876 118.700 -0.217 0.000 2.321 53 N HA 0.345 5.085 4.740 0.000 0.000 0.242 53 N C 1.028 176.406 175.510 -0.220 0.000 1.141 53 N CA 0.921 53.863 53.050 -0.180 0.000 0.864 53 N CB 0.321 38.719 38.487 -0.149 0.000 1.100 53 N HN 1.323 nan 8.380 nan 0.000 0.510 54 G N 1.367 109.997 108.800 -0.284 0.000 2.203 54 G HA2 -0.358 3.602 3.960 0.000 0.000 0.263 54 G HA3 -0.358 3.602 3.960 0.000 0.000 0.263 54 G C -0.033 174.796 174.900 -0.119 0.000 1.012 54 G CA 0.320 45.288 45.100 -0.220 0.000 0.749 54 G HN 0.449 nan 8.290 nan 0.000 0.512 55 Y N -1.258 118.975 120.300 -0.111 0.000 3.396 55 Y HA -0.275 4.275 4.550 0.000 0.000 0.214 55 Y C 1.762 177.601 175.900 -0.101 0.000 1.203 55 Y CA 1.394 59.425 58.100 -0.116 0.000 1.401 55 Y CB -2.780 35.647 38.460 -0.056 0.000 1.409 55 Y HN 1.040 nan 8.280 nan 0.000 0.594 56 T N -1.210 113.331 114.554 -0.022 0.000 2.828 56 T HA 0.616 4.966 4.350 0.000 0.000 0.290 56 T C 0.137 174.806 174.700 -0.051 0.000 1.019 56 T CA -0.857 61.232 62.100 -0.018 0.000 1.031 56 T CB 2.036 70.882 68.868 -0.036 0.000 1.001 56 T HN 0.326 nan 8.240 nan 0.000 0.531 57 K N 0.641 121.020 120.400 -0.034 0.000 2.385 57 K HA 0.724 5.044 4.320 0.000 0.000 0.248 57 K C -0.996 175.518 176.600 -0.144 0.000 0.955 57 K CA -0.985 55.214 56.287 -0.146 0.000 0.816 57 K CB 2.090 34.480 32.500 -0.183 0.000 1.250 57 K HN 0.533 nan 8.250 nan 0.000 0.434 58 E N 0.940 120.992 120.200 -0.245 0.000 2.266 58 E HA 0.451 4.801 4.350 0.000 0.000 0.268 58 E C -1.874 174.576 176.600 -0.250 0.000 0.879 58 E CA -0.623 55.758 56.400 -0.032 0.000 0.762 58 E CB 1.229 31.053 29.700 0.207 0.000 1.199 58 E HN 0.448 nan 8.360 nan 0.000 0.422 59 Y N 0.135 120.547 120.300 0.188 0.000 2.545 59 Y HA 0.443 4.993 4.550 0.000 0.000 0.348 59 Y C 0.325 176.333 175.900 0.179 0.000 1.002 59 Y CA -0.860 57.293 58.100 0.088 0.000 1.039 59 Y CB 2.183 40.675 38.460 0.054 0.000 1.271 59 Y HN 0.454 nan 8.280 nan 0.000 0.467 60 S N 0.606 116.475 115.700 0.281 0.000 2.593 60 S HA 0.422 4.892 4.470 0.000 0.000 0.269 60 S C 1.147 175.855 174.600 0.180 0.000 1.334 60 S CA 0.167 58.540 58.200 0.290 0.000 1.015 60 S CB 0.927 64.248 63.200 0.201 0.000 0.912 60 S HN 0.876 nan 8.310 nan 0.000 0.541 61 A N 2.474 125.380 122.820 0.144 0.000 1.968 61 A HA 0.019 4.339 4.320 0.000 0.000 0.217 61 A C 2.339 179.931 177.584 0.012 0.000 1.169 61 A CA 1.656 53.739 52.037 0.077 0.000 0.638 61 A CB -1.262 17.782 19.000 0.072 0.000 0.812 61 A HN 1.267 nan 8.150 nan 0.000 0.446 62 S N -0.353 115.345 115.700 -0.003 0.000 2.507 62 S HA -0.015 4.455 4.470 0.000 0.000 0.235 62 S C 1.235 175.722 174.600 -0.189 0.000 0.988 62 S CA 1.268 59.427 58.200 -0.068 0.000 0.944 62 S CB -0.442 62.729 63.200 -0.048 0.000 0.762 62 S HN 1.183 nan 8.310 nan 0.000 0.526 63 V N -4.466 115.317 119.914 -0.219 0.000 3.398 63 V HA 0.569 4.689 4.120 0.000 0.000 0.298 63 V C 0.485 176.404 176.094 -0.293 0.000 1.496 63 V CA -0.040 61.995 62.300 -0.441 0.000 1.044 63 V CB -0.936 30.441 31.823 -0.744 0.000 0.880 63 V HN 0.460 nan 8.190 nan 0.000 0.443 64 K N 1.218 121.521 120.400 -0.163 0.000 2.453 64 K HA 0.505 4.825 4.320 0.000 0.000 0.280 64 K C 1.468 177.955 176.600 -0.188 0.000 1.045 64 K CA 0.965 57.138 56.287 -0.191 0.000 1.059 64 K CB -0.735 31.739 32.500 -0.045 0.000 0.901 64 K HN 1.936 nan 8.250 nan 0.000 0.475 65 G N 1.572 110.226 108.800 -0.243 0.000 2.349 65 G HA2 -0.247 3.713 3.960 0.000 0.000 0.213 65 G HA3 -0.247 3.713 3.960 0.000 0.000 0.213 65 G C 1.457 176.303 174.900 -0.090 0.000 1.044 65 G CA 0.594 45.609 45.100 -0.140 0.000 0.633 65 G HN 0.630 nan 8.290 nan 0.000 0.506 66 R N -0.833 119.627 120.500 -0.066 0.000 2.105 66 R HA 0.346 4.686 4.340 0.000 0.000 0.214 66 R C 0.234 176.737 176.300 0.338 0.000 1.091 66 R CA 0.533 56.694 56.100 0.103 0.000 1.007 66 R CB 0.105 30.462 30.300 0.095 0.000 0.912 66 R HN 0.277 nan 8.270 nan 0.000 0.450 67 F N 0.788 120.635 119.950 -0.173 0.000 2.421 67 F HA 0.359 4.886 4.527 0.000 0.000 0.337 67 F C 0.255 175.928 175.800 -0.212 0.000 1.105 67 F CA -0.902 57.008 58.000 -0.151 0.000 1.049 67 F CB 1.806 40.761 39.000 -0.074 0.000 1.139 67 F HN -0.278 nan 8.300 nan 0.000 0.479 68 T N 4.474 119.075 114.554 0.079 0.000 2.861 68 T HA 0.629 4.979 4.350 0.000 0.000 0.287 68 T C -0.273 174.568 174.700 0.235 0.000 1.003 68 T CA -0.475 61.721 62.100 0.160 0.000 0.977 68 T CB 1.599 70.507 68.868 0.066 0.000 0.996 68 T HN 0.258 nan 8.240 nan 0.000 0.448 69 I N 2.996 123.804 120.570 0.397 0.000 2.412 69 I HA 0.608 4.778 4.170 0.000 0.000 0.296 69 I C 0.349 176.605 176.117 0.232 0.000 0.987 69 I CA -0.393 61.075 61.300 0.281 0.000 1.180 69 I CB 1.663 39.814 38.000 0.251 0.000 1.340 69 I HN 0.771 nan 8.210 nan 0.000 0.455 70 S N 5.793 121.646 115.700 0.255 0.000 2.638 70 S HA 0.845 5.315 4.470 0.000 0.000 0.274 70 S C -0.945 173.827 174.600 0.286 0.000 1.157 70 S CA -1.078 57.245 58.200 0.205 0.000 0.826 70 S CB 2.520 65.807 63.200 0.145 0.000 1.139 70 S HN 0.771 nan 8.310 nan 0.000 0.474 71 R N -0.130 120.492 120.500 0.202 0.000 2.626 71 R HA 0.636 4.976 4.340 0.000 0.000 0.274 71 R C -2.174 174.240 176.300 0.190 0.000 1.031 71 R CA -0.650 55.600 56.100 0.250 0.000 0.898 71 R CB 1.394 31.794 30.300 0.167 0.000 1.222 71 R HN 0.540 nan 8.270 nan 0.000 0.455 72 D N 2.125 122.683 120.400 0.263 0.000 2.467 72 D HA 0.170 4.810 4.640 0.000 0.000 0.220 72 D C -0.246 176.121 176.300 0.111 0.000 1.103 72 D CA -0.453 53.647 54.000 0.166 0.000 0.886 72 D CB 0.827 41.773 40.800 0.244 0.000 1.025 72 D HN 0.567 nan 8.370 nan 0.000 0.514 73 N N 1.744 120.498 118.700 0.090 0.000 2.453 73 N HA -0.108 4.632 4.740 0.000 0.000 0.183 73 N C 1.321 176.881 175.510 0.084 0.000 1.041 73 N CA 0.349 53.498 53.050 0.165 0.000 0.900 73 N CB 0.335 38.872 38.487 0.083 0.000 0.961 73 N HN 0.307 nan 8.380 nan 0.000 0.443 74 S N 1.572 117.292 115.700 0.032 0.000 2.380 74 S HA -0.115 4.355 4.470 0.000 0.000 0.213 74 S C 1.605 176.180 174.600 -0.042 0.000 1.037 74 S CA 0.943 59.147 58.200 0.006 0.000 1.034 74 S CB -0.367 62.836 63.200 0.004 0.000 1.022 74 S HN 0.412 nan 8.310 nan 0.000 0.418 75 Q N 1.104 120.865 119.800 -0.065 0.000 2.515 75 Q HA 0.194 4.534 4.340 0.000 0.000 0.214 75 Q C -0.198 175.634 176.000 -0.281 0.000 0.971 75 Q CA 0.121 55.848 55.803 -0.127 0.000 0.952 75 Q CB -0.151 28.539 28.738 -0.081 0.000 0.999 75 Q HN 0.364 nan 8.270 nan 0.000 0.524 76 S N 0.734 116.207 115.700 -0.378 0.000 3.631 76 S HA -0.131 4.339 4.470 0.000 0.000 0.366 76 S C -0.182 173.658 174.600 -1.266 0.000 0.993 76 S CA 0.441 58.048 58.200 -0.988 0.000 1.167 76 S CB -0.991 61.751 63.200 -0.763 0.000 0.909 76 S HN 0.354 nan 8.310 nan 0.000 0.478 77 I N 0.881 120.987 120.570 -0.774 0.000 2.474 77 I HA 0.563 4.733 4.170 0.000 0.000 0.294 77 I C 0.070 175.964 176.117 -0.372 0.000 1.005 77 I CA -0.851 60.093 61.300 -0.593 0.000 1.113 77 I CB 1.516 39.212 38.000 -0.508 0.000 1.289 77 I HN 0.240 nan 8.210 nan 0.000 0.436 78 L N 6.792 127.865 121.223 -0.251 0.000 2.322 78 L HA 0.580 4.920 4.340 0.000 0.000 0.279 78 L C -1.437 175.387 176.870 -0.077 0.000 1.036 78 L CA 0.039 54.905 54.840 0.044 0.000 0.807 78 L CB 1.234 43.359 42.059 0.110 0.000 1.226 78 L HN 0.339 nan 8.230 nan 0.000 0.433 79 Y N 4.112 124.644 120.300 0.386 0.000 2.570 79 Y HA 0.717 5.267 4.550 0.000 0.000 0.345 79 Y C -1.011 175.004 175.900 0.193 0.000 1.014 79 Y CA -0.844 57.425 58.100 0.280 0.000 1.063 79 Y CB 2.017 40.534 38.460 0.094 0.000 1.272 79 Y HN 0.523 nan 8.280 nan 0.000 0.477 80 L N 2.513 123.708 121.223 -0.045 0.000 2.491 80 L HA 0.490 4.830 4.340 0.000 0.000 0.267 80 L C -1.119 175.505 176.870 -0.411 0.000 0.971 80 L CA -0.508 54.035 54.840 -0.496 0.000 0.857 80 L CB 1.490 42.683 42.059 -1.443 0.000 1.226 80 L HN 0.681 nan 8.230 nan 0.000 0.408 81 Q N 4.052 123.685 119.800 -0.278 0.000 2.230 81 Q HA 0.879 5.219 4.340 0.000 0.000 0.248 81 Q C -1.768 173.968 176.000 -0.438 0.000 0.915 81 Q CA -0.058 55.578 55.803 -0.279 0.000 0.900 81 Q CB 1.385 30.035 28.738 -0.148 0.000 1.229 81 Q HN 0.732 nan 8.270 nan 0.000 0.439 82 L N 1.308 122.607 121.223 0.126 0.000 2.643 82 L HA 0.804 5.144 4.340 0.000 0.000 0.256 82 L C -0.826 176.111 176.870 0.111 0.000 0.931 82 L CA -0.629 54.295 54.840 0.139 0.000 0.895 82 L CB 1.793 43.906 42.059 0.088 0.000 1.430 82 L HN 0.732 nan 8.230 nan 0.000 0.419 83 R N 0.626 121.199 120.500 0.121 0.000 2.912 83 R HA 0.897 5.237 4.340 0.000 0.000 0.262 83 R C 0.600 176.960 176.300 0.099 0.000 1.057 83 R CA 0.154 56.309 56.100 0.091 0.000 0.981 83 R CB 0.981 31.325 30.300 0.074 0.000 1.201 83 R HN 0.847 nan 8.270 nan 0.000 0.484 84 A N 0.312 123.181 122.820 0.082 0.000 1.940 84 A HA -0.198 4.122 4.320 0.000 0.000 0.219 84 A C 1.843 179.488 177.584 0.102 0.000 1.176 84 A CA 2.170 54.262 52.037 0.091 0.000 0.631 84 A CB -0.561 18.484 19.000 0.075 0.000 0.814 84 A HN 0.966 nan 8.150 nan 0.000 0.446 85 E N -0.354 119.900 120.200 0.090 0.000 2.331 85 E HA -0.222 4.128 4.350 0.000 0.000 0.199 85 E C 0.294 176.968 176.600 0.125 0.000 1.008 85 E CA 1.295 57.748 56.400 0.089 0.000 0.843 85 E CB -0.378 29.360 29.700 0.063 0.000 0.761 85 E HN 0.546 nan 8.360 nan 0.000 0.507 86 D N 0.922 121.424 120.400 0.170 0.000 2.349 86 D HA 0.033 4.673 4.640 0.000 0.000 0.215 86 D C -0.062 176.414 176.300 0.293 0.000 1.016 86 D CA 0.241 54.408 54.000 0.278 0.000 0.870 86 D CB 0.274 41.282 40.800 0.346 0.000 0.917 86 D HN 0.002 nan 8.370 nan 0.000 0.524 87 S N 0.739 116.557 115.700 0.197 0.000 2.481 87 S HA 0.468 4.938 4.470 0.000 0.000 0.282 87 S C 0.339 175.044 174.600 0.175 0.000 1.243 87 S CA -0.249 58.061 58.200 0.183 0.000 1.078 87 S CB 0.925 64.211 63.200 0.144 0.000 0.916 87 S HN 0.368 nan 8.310 nan 0.000 0.495 88 A N 3.418 126.368 122.820 0.217 0.000 2.361 88 A HA 0.641 4.961 4.320 0.000 0.000 0.297 88 A C -0.793 176.884 177.584 0.155 0.000 1.036 88 A CA -0.959 51.148 52.037 0.118 0.000 0.589 88 A CB 0.443 19.422 19.000 -0.035 0.000 1.418 88 A HN 0.478 nan 8.150 nan 0.000 0.539 89 T N 1.254 115.824 114.554 0.026 0.000 2.767 89 T HA 0.607 4.957 4.350 0.000 0.000 0.284 89 T C -1.382 173.244 174.700 -0.124 0.000 0.973 89 T CA 0.415 62.497 62.100 -0.030 0.000 0.996 89 T CB 0.044 68.832 68.868 -0.134 0.000 0.927 89 T HN 0.337 nan 8.240 nan 0.000 0.456 90 Y N 2.184 122.401 120.300 -0.137 0.000 2.341 90 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 90 Y C -0.390 175.536 175.900 0.043 0.000 1.014 90 Y CA -1.200 56.930 58.100 0.050 0.000 1.111 90 Y CB 0.984 39.506 38.460 0.102 0.000 1.194 90 Y HN 0.574 nan 8.280 nan 0.000 0.462 91 Y N 1.305 121.906 120.300 0.503 0.000 2.485 91 Y HA 0.583 5.133 4.550 0.000 0.000 0.345 91 Y C -0.062 175.891 175.900 0.089 0.000 0.998 91 Y CA -1.409 56.898 58.100 0.346 0.000 1.059 91 Y CB 1.424 40.147 38.460 0.439 0.000 1.234 91 Y HN 0.676 nan 8.280 nan 0.000 0.461 92 c N 0.854 119.381 118.600 -0.122 0.000 2.376 92 c HA 0.975 5.545 4.570 0.000 0.000 0.335 92 c C -0.482 173.309 174.090 -0.500 0.000 1.229 92 c CA -1.104 54.775 56.329 -0.749 0.000 1.867 92 c CB 0.300 42.167 42.510 -1.072 0.000 2.319 92 c HN 0.580 nan 8.230 nan 0.000 0.515 93 V N 2.349 121.859 119.914 -0.674 0.000 2.760 93 V HA 0.527 4.647 4.120 0.000 0.000 0.309 93 V C -0.006 175.718 176.094 -0.618 0.000 1.077 93 V CA -0.593 61.225 62.300 -0.804 0.000 0.910 93 V CB 1.673 32.597 31.823 -1.498 0.000 1.008 93 V HN 0.972 nan 8.190 nan 0.000 0.424 94 R N 2.009 122.240 120.500 -0.449 0.000 2.370 94 R HA 0.228 4.568 4.340 0.000 0.000 0.309 94 R C -0.142 175.963 176.300 -0.325 0.000 1.059 94 R CA 0.051 55.947 56.100 -0.340 0.000 0.981 94 R CB 0.512 30.535 30.300 -0.461 0.000 0.972 94 R HN 0.929 nan 8.270 nan 0.000 0.437 95 D N 1.958 122.253 120.400 -0.176 0.000 2.360 95 D HA 0.068 4.708 4.640 0.000 0.000 0.289 95 D C -0.309 176.016 176.300 0.042 0.000 1.183 95 D CA -0.327 53.628 54.000 -0.075 0.000 1.082 95 D CB 0.517 41.375 40.800 0.097 0.000 1.146 95 D HN 0.483 nan 8.370 nan 0.000 0.545 96 K N -1.001 119.351 120.400 -0.080 0.000 2.219 96 K HA 0.484 4.805 4.320 0.000 0.000 0.258 96 K C 0.034 176.477 176.600 -0.262 0.000 1.008 96 K CA -0.695 55.449 56.287 -0.240 0.000 0.928 96 K CB 1.144 33.326 32.500 -0.531 0.000 0.983 96 K HN 0.327 nan 8.250 nan 0.000 0.484 97 G N -0.166 108.437 108.800 -0.328 0.000 2.929 97 G HA2 0.233 4.193 3.960 0.000 0.000 0.283 97 G HA3 0.233 4.193 3.960 0.000 0.000 0.283 97 G C -0.546 173.981 174.900 -0.622 0.000 1.358 97 G CA -1.093 43.545 45.100 -0.770 0.000 0.995 97 G HN 0.533 nan 8.290 nan 0.000 0.507 98 S N -0.344 114.858 115.700 -0.830 0.000 2.851 98 S HA 0.126 4.597 4.470 0.000 0.000 0.227 98 S C 0.262 174.329 174.600 -0.888 0.000 0.958 98 S CA 0.422 58.163 58.200 -0.764 0.000 0.990 98 S CB -0.482 62.249 63.200 -0.782 0.000 0.790 98 S HN 0.528 nan 8.310 nan 0.000 0.509 99 Y N -2.137 118.062 120.300 -0.168 0.000 2.820 99 Y HA 0.421 4.971 4.550 0.000 0.000 0.261 99 Y C 0.504 176.363 175.900 -0.068 0.000 1.123 99 Y CA -0.654 57.394 58.100 -0.087 0.000 1.217 99 Y CB 0.760 39.192 38.460 -0.048 0.000 1.432 99 Y HN 0.221 nan 8.280 nan 0.000 0.461 100 F N -1.336 118.619 119.950 0.008 0.000 0.572 100 F HA -0.005 4.522 4.527 0.000 0.000 0.191 100 F C 0.727 176.610 175.800 0.138 0.000 0.564 100 F CA 0.160 58.164 58.000 0.007 0.000 2.860 100 F CB -0.903 38.121 39.000 0.041 0.000 3.794 100 F HN 0.002 nan 8.300 nan 0.000 0.191 101 A N -0.992 121.905 122.820 0.128 0.000 2.115 101 A HA 0.323 4.643 4.320 0.000 0.000 0.211 101 A C 0.021 177.544 177.584 -0.101 0.000 1.169 101 A CA 0.798 52.839 52.037 0.007 0.000 0.787 101 A CB -0.050 18.825 19.000 -0.208 0.000 0.858 101 A HN 0.255 nan 8.150 nan 0.000 0.474 102 Y N -1.066 119.287 120.300 0.088 0.000 2.331 102 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 102 Y C -0.841 175.103 175.900 0.074 0.000 0.976 102 Y CA -0.806 57.329 58.100 0.059 0.000 1.137 102 Y CB 0.750 39.121 38.460 -0.148 0.000 1.172 102 Y HN 0.296 nan 8.280 nan 0.000 0.478 103 W N 1.269 122.583 121.300 0.024 0.000 2.844 103 W HA 0.679 5.339 4.660 0.000 0.000 0.340 103 W C 0.325 176.891 176.519 0.077 0.000 1.093 103 W CA -1.464 55.882 57.345 0.002 0.000 1.212 103 W CB 1.419 30.831 29.460 -0.079 0.000 1.422 103 W HN 0.663 nan 8.180 nan 0.000 0.515 104 G N 1.289 110.297 108.800 0.348 0.000 2.621 104 G HA2 0.253 4.213 3.960 0.000 0.000 0.271 104 G HA3 0.253 4.213 3.960 0.000 0.000 0.271 104 G C 0.701 175.842 174.900 0.402 0.000 1.236 104 G CA -0.336 44.934 45.100 0.284 0.000 0.958 104 G HN 0.483 nan 8.290 nan 0.000 0.512 105 Q N -0.382 119.584 119.800 0.277 0.000 2.297 105 Q HA 0.192 4.532 4.340 0.000 0.000 0.204 105 Q C 0.983 177.153 176.000 0.285 0.000 0.962 105 Q CA 0.986 56.951 55.803 0.269 0.000 0.879 105 Q CB -0.691 28.137 28.738 0.149 0.000 0.947 105 Q HN 1.885 nan 8.270 nan 0.000 0.462 106 G N 0.179 109.087 108.800 0.180 0.000 2.719 106 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 106 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 106 G C -1.080 173.783 174.900 -0.062 0.000 1.201 106 G CA -0.159 44.848 45.100 -0.154 0.000 0.768 106 G HN 0.375 nan 8.290 nan 0.000 0.629 107 T N 0.656 115.191 114.554 -0.032 0.000 2.863 107 T HA 0.738 5.089 4.350 0.000 0.000 0.285 107 T C 0.468 175.183 174.700 0.024 0.000 1.009 107 T CA 0.380 62.486 62.100 0.009 0.000 0.989 107 T CB 1.125 70.012 68.868 0.032 0.000 1.004 107 T HN 0.989 nan 8.240 nan 0.000 0.455 108 T N 3.906 118.464 114.554 0.007 0.000 2.749 108 T HA 0.503 4.853 4.350 0.000 0.000 0.295 108 T C -0.293 174.417 174.700 0.016 0.000 0.936 108 T CA -0.466 61.650 62.100 0.026 0.000 1.060 108 T CB 0.810 69.674 68.868 -0.006 0.000 0.904 108 T HN 0.438 nan 8.240 nan 0.000 0.500 109 V N 4.058 124.014 119.914 0.070 0.000 2.417 109 V HA 0.462 4.582 4.120 0.000 0.000 0.291 109 V C 0.214 176.338 176.094 0.051 0.000 1.024 109 V CA -0.676 61.631 62.300 0.011 0.000 0.861 109 V CB 1.932 33.716 31.823 -0.064 0.000 0.985 109 V HN 0.958 nan 8.190 nan 0.000 0.436 110 T N 4.403 118.959 114.554 0.004 0.000 2.791 110 T HA 0.435 4.785 4.350 0.000 0.000 0.288 110 T C -0.363 174.361 174.700 0.039 0.000 0.999 110 T CA -0.323 61.792 62.100 0.024 0.000 0.952 110 T CB 1.443 70.278 68.868 -0.055 0.000 0.938 110 T HN 0.307 nan 8.240 nan 0.000 0.444 111 V N 3.798 123.761 119.914 0.083 0.000 2.304 111 V HA 0.683 4.803 4.120 0.000 0.000 0.269 111 V C 0.150 176.309 176.094 0.109 0.000 1.036 111 V CA -0.179 62.167 62.300 0.077 0.000 0.840 111 V CB 0.708 32.581 31.823 0.084 0.000 1.036 111 V HN 0.922 nan 8.190 nan 0.000 0.466 112 S N 2.871 118.642 115.700 0.119 0.000 2.547 112 S HA 0.375 4.845 4.470 0.000 0.000 0.270 112 S C 0.761 175.425 174.600 0.107 0.000 1.150 112 S CA 0.130 58.423 58.200 0.156 0.000 0.850 112 S CB 2.171 65.581 63.200 0.350 0.000 1.118 112 S HN 0.776 nan 8.310 nan 0.000 0.461 113 S N 1.926 117.657 115.700 0.052 0.000 2.558 113 S HA 0.425 4.895 4.470 0.000 0.000 0.217 113 S C 0.944 175.551 174.600 0.011 0.000 0.975 113 S CA 0.272 58.477 58.200 0.009 0.000 0.912 113 S CB -0.347 62.843 63.200 -0.017 0.000 0.776 113 S HN 1.202 nan 8.310 nan 0.000 0.526 114 A N 1.882 124.700 122.820 -0.003 0.000 2.483 114 A HA 0.533 4.853 4.320 0.000 0.000 0.238 114 A C 0.584 178.194 177.584 0.043 0.000 1.070 114 A CA 0.106 52.053 52.037 -0.149 0.000 0.770 114 A CB -0.272 18.331 19.000 -0.662 0.000 1.008 114 A HN 0.774 nan 8.150 nan 0.000 0.497 115 K N 1.279 121.680 120.400 0.000 0.000 2.154 115 K HA 0.553 4.873 4.320 0.000 0.000 0.264 115 K C 0.421 177.190 176.600 0.282 0.000 1.008 115 K CA 0.117 56.476 56.287 0.119 0.000 0.937 115 K CB -0.019 32.513 32.500 0.053 0.000 1.002 115 K HN 0.851 nan 8.250 nan 0.000 0.469 116 T N 1.783 116.499 114.554 0.270 0.000 2.856 116 T HA 0.466 4.816 4.350 0.000 0.000 0.306 116 T C -0.122 174.736 174.700 0.263 0.000 1.062 116 T CA 0.329 62.612 62.100 0.305 0.000 1.083 116 T CB 0.458 69.419 68.868 0.156 0.000 0.984 116 T HN 0.675 nan 8.240 nan 0.000 0.542 117 T N 3.453 118.204 114.554 0.329 0.000 3.579 117 T HA 0.338 4.688 4.350 0.000 0.000 0.360 117 T C -2.877 172.022 174.700 0.332 0.000 1.285 117 T CA -0.918 61.339 62.100 0.262 0.000 1.127 117 T CB 1.916 70.911 68.868 0.212 0.000 1.244 117 T HN 0.349 nan 8.240 nan 0.000 0.476 118 P HA 0.318 nan 4.420 nan 0.000 0.272 118 P C -2.764 174.630 177.300 0.156 0.000 1.230 118 P CA -1.337 61.915 63.100 0.253 0.000 0.788 118 P CB -0.097 31.689 31.700 0.143 0.000 0.949 119 P HA 0.184 nan 4.420 nan 0.000 0.284 119 P C -0.687 176.570 177.300 -0.071 0.000 1.258 119 P CA -0.388 62.719 63.100 0.011 0.000 0.824 119 P CB 0.863 32.461 31.700 -0.171 0.000 1.038 120 S N 0.851 116.470 115.700 -0.133 0.000 2.442 120 S HA 0.357 4.827 4.470 0.000 0.000 0.297 120 S C 0.019 174.260 174.600 -0.599 0.000 1.131 120 S CA -0.579 57.403 58.200 -0.362 0.000 1.092 120 S CB 0.642 63.618 63.200 -0.373 0.000 0.998 120 S HN 0.199 nan 8.310 nan 0.000 0.478 121 V N 4.875 124.457 119.914 -0.554 0.000 2.370 121 V HA 0.438 4.558 4.120 0.000 0.000 0.283 121 V C -1.276 174.569 176.094 -0.414 0.000 1.023 121 V CA -0.582 61.471 62.300 -0.412 0.000 0.857 121 V CB 0.390 32.085 31.823 -0.213 0.000 0.985 121 V HN 0.758 nan 8.190 nan 0.000 0.443 122 Y N 6.021 126.339 120.300 0.029 0.000 2.376 122 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 122 Y C -2.207 173.727 175.900 0.057 0.000 0.965 122 Y CA -3.276 54.848 58.100 0.039 0.000 1.078 122 Y CB 1.983 40.469 38.460 0.043 0.000 1.193 122 Y HN 0.420 nan 8.280 nan 0.000 0.452 123 P HA 0.255 nan 4.420 nan 0.000 0.277 123 P C -1.091 176.313 177.300 0.172 0.000 1.240 123 P CA -0.329 62.881 63.100 0.183 0.000 0.798 123 P CB 1.668 33.457 31.700 0.148 0.000 0.979 124 L N 1.932 123.263 121.223 0.180 0.000 2.388 124 L HA 0.564 4.904 4.340 0.000 0.000 0.267 124 L C 0.164 177.100 176.870 0.110 0.000 0.995 124 L CA -0.295 54.627 54.840 0.137 0.000 0.864 124 L CB 1.020 43.168 42.059 0.149 0.000 1.216 124 L HN 0.418 nan 8.230 nan 0.000 0.430 125 A N 4.364 127.232 122.820 0.080 0.000 2.337 125 A HA 0.965 5.285 4.320 0.000 0.000 0.329 125 A C -2.280 175.328 177.584 0.040 0.000 1.146 125 A CA -1.261 50.812 52.037 0.059 0.000 0.800 125 A CB 0.491 19.525 19.000 0.056 0.000 1.220 125 A HN 0.476 nan 8.150 nan 0.000 0.472 126 P HA 0.088 nan 4.420 nan 0.000 0.269 126 P C 0.971 178.282 177.300 0.018 0.000 1.211 126 P CA 0.463 63.576 63.100 0.021 0.000 0.781 126 P CB 0.594 32.303 31.700 0.015 0.000 0.877 127 G N 1.010 109.818 108.800 0.013 0.000 2.424 127 G HA2 -0.056 3.904 3.960 0.000 0.000 0.214 127 G HA3 -0.056 3.904 3.960 0.000 0.000 0.214 127 G C 0.654 175.560 174.900 0.009 0.000 1.202 127 G CA 0.337 45.443 45.100 0.010 0.000 0.793 127 G HN 0.581 nan 8.290 nan 0.000 0.534 132 T N -1.024 113.530 114.554 0.000 0.000 2.737 132 T HA 0.220 4.570 4.350 0.000 0.000 0.269 132 T C 1.348 176.048 174.700 -0.000 0.000 1.040 132 T CA 2.937 65.038 62.100 0.001 0.000 1.142 132 T CB -0.429 68.440 68.868 0.002 0.000 0.861 132 T HN 1.450 nan 8.240 nan 0.000 0.456 133 N N -0.954 117.744 118.700 -0.002 0.000 3.294 133 N HA 0.625 5.365 4.740 0.000 0.000 0.355 133 N C 1.256 176.763 175.510 -0.005 0.000 1.497 133 N CA 0.423 53.471 53.050 -0.003 0.000 0.707 133 N CB 0.493 38.978 38.487 -0.003 0.000 1.732 133 N HN 0.135 nan 8.380 nan 0.000 0.640 134 S N -1.168 114.528 115.700 -0.007 0.000 2.486 134 S HA 0.245 4.715 4.470 0.000 0.000 0.220 134 S C -0.182 174.409 174.600 -0.014 0.000 1.011 134 S CA 0.595 58.789 58.200 -0.009 0.000 0.921 134 S CB -0.224 62.971 63.200 -0.009 0.000 0.785 134 S HN 0.594 nan 8.310 nan 0.000 0.517 135 M N 2.007 121.598 119.600 -0.015 0.000 2.321 135 M HA 0.504 4.984 4.480 0.000 0.000 0.315 135 M C -1.097 175.190 176.300 -0.021 0.000 1.052 135 M CA -0.620 54.666 55.300 -0.022 0.000 0.936 135 M CB 1.261 33.847 32.600 -0.023 0.000 1.639 135 M HN -0.063 nan 8.290 nan 0.000 0.433 136 V N 3.381 123.277 119.914 -0.030 0.000 2.495 136 V HA 0.626 4.746 4.120 0.000 0.000 0.298 136 V C -0.488 175.579 176.094 -0.045 0.000 1.031 136 V CA -0.087 62.197 62.300 -0.027 0.000 0.871 136 V CB 2.107 33.917 31.823 -0.022 0.000 0.988 136 V HN 0.944 nan 8.190 nan 0.000 0.432 137 T N 8.379 122.912 114.554 -0.034 0.000 2.837 137 T HA 0.627 4.978 4.350 0.000 0.000 0.285 137 T C -0.266 174.406 174.700 -0.047 0.000 0.984 137 T CA -0.116 61.955 62.100 -0.048 0.000 1.049 137 T CB 0.884 69.749 68.868 -0.005 0.000 0.947 137 T HN 0.541 nan 8.240 nan 0.000 0.472 138 L N 1.470 122.629 121.223 -0.107 0.000 2.256 138 L HA 0.956 5.296 4.340 0.000 0.000 0.261 138 L C 0.603 177.452 176.870 -0.034 0.000 1.022 138 L CA -1.046 53.752 54.840 -0.071 0.000 0.828 138 L CB 2.109 44.095 42.059 -0.122 0.000 1.374 138 L HN 0.801 nan 8.230 nan 0.000 0.436 139 G N -0.894 107.996 108.800 0.150 0.000 2.649 139 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 139 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 139 G C -2.282 172.910 174.900 0.486 0.000 1.426 139 G CA -0.306 44.996 45.100 0.337 0.000 0.794 139 G HN 0.572 nan 8.290 nan 0.000 0.483 140 c N 0.169 119.040 118.600 0.453 0.000 2.535 140 c HA 0.673 5.243 4.570 0.000 0.000 0.319 140 c C -0.209 173.997 174.090 0.193 0.000 1.171 140 c CA -0.538 55.944 56.329 0.255 0.000 1.394 140 c CB 0.679 43.217 42.510 0.047 0.000 1.990 140 c HN 0.745 nan 8.230 nan 0.000 0.466 141 L N 4.629 125.954 121.223 0.170 0.000 2.272 141 L HA 0.704 5.044 4.340 0.000 0.000 0.289 141 L C -0.927 175.998 176.870 0.090 0.000 1.032 141 L CA -0.162 54.781 54.840 0.172 0.000 0.810 141 L CB 1.010 43.223 42.059 0.256 0.000 1.205 141 L HN 0.483 nan 8.230 nan 0.000 0.422 142 V N 6.025 125.997 119.914 0.097 0.000 2.304 142 V HA 0.364 4.484 4.120 0.000 0.000 0.278 142 V C -0.091 176.129 176.094 0.210 0.000 1.018 142 V CA -0.601 61.737 62.300 0.063 0.000 0.814 142 V CB 1.176 33.005 31.823 0.010 0.000 1.021 142 V HN 0.768 nan 8.190 nan 0.000 0.440 143 K N 2.637 123.130 120.400 0.155 0.000 2.395 143 K HA 0.781 5.101 4.320 0.000 0.000 0.245 143 K C 0.566 177.262 176.600 0.160 0.000 1.017 143 K CA -0.113 56.280 56.287 0.177 0.000 0.852 143 K CB 2.156 34.749 32.500 0.155 0.000 1.311 143 K HN 0.905 nan 8.250 nan 0.000 0.452 144 G N 1.430 110.274 108.800 0.075 0.000 2.323 144 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 144 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 144 G C -0.685 174.289 174.900 0.122 0.000 1.040 144 G CA 1.170 46.304 45.100 0.056 0.000 0.942 144 G HN 0.737 nan 8.290 nan 0.000 0.506 145 Y N -2.455 117.894 120.300 0.082 0.000 2.587 145 Y HA 0.885 5.435 4.550 0.000 0.000 0.337 145 Y C -0.600 175.470 175.900 0.282 0.000 1.065 145 Y CA -3.286 54.848 58.100 0.057 0.000 1.126 145 Y CB 1.550 39.862 38.460 -0.246 0.000 1.279 145 Y HN 0.441 nan 8.280 nan 0.000 0.489 146 F N 3.288 123.432 119.950 0.324 0.000 2.652 146 F HA 0.595 5.122 4.527 0.000 0.000 0.320 146 F C -3.092 172.952 175.800 0.406 0.000 1.115 146 F CA -1.861 56.335 58.000 0.328 0.000 1.053 146 F CB 2.240 41.342 39.000 0.170 0.000 1.297 146 F HN 0.480 nan 8.300 nan 0.000 0.471 147 P HA 0.307 nan 4.420 nan 0.000 0.338 147 P C -0.963 176.331 177.300 -0.010 0.000 1.273 147 P CA -0.265 62.454 63.100 -0.634 0.000 0.778 147 P CB 1.465 32.537 31.700 -1.047 0.000 1.452 148 E N 0.137 120.208 120.200 -0.216 0.000 2.374 148 E HA 0.264 4.614 4.350 0.000 0.000 0.260 148 E C -1.737 174.827 176.600 -0.061 0.000 1.101 148 E CA -1.052 55.251 56.400 -0.162 0.000 0.907 148 E CB -0.023 29.445 29.700 -0.386 0.000 1.014 148 E HN 0.413 nan 8.360 nan 0.000 0.427 149 P HA 0.385 nan 4.420 nan 0.000 0.317 149 P C -0.926 176.347 177.300 -0.045 0.000 1.301 149 P CA -0.526 62.549 63.100 -0.043 0.000 0.799 149 P CB 1.272 32.946 31.700 -0.045 0.000 1.344 150 V N -5.324 114.508 119.914 -0.136 0.000 3.087 150 V HA 0.743 4.863 4.120 0.000 0.000 0.306 150 V C -0.903 175.106 176.094 -0.141 0.000 1.187 150 V CA -0.585 61.581 62.300 -0.223 0.000 0.999 150 V CB 1.326 32.814 31.823 -0.558 0.000 1.049 150 V HN 0.695 nan 8.190 nan 0.000 0.431 151 T N 2.152 116.631 114.554 -0.126 0.000 2.812 151 T HA 0.737 5.087 4.350 0.000 0.000 0.282 151 T C -1.000 173.627 174.700 -0.123 0.000 0.990 151 T CA -0.285 61.760 62.100 -0.093 0.000 0.960 151 T CB 1.252 70.081 68.868 -0.066 0.000 0.948 151 T HN 0.964 nan 8.240 nan 0.000 0.438 152 V N 5.415 125.263 119.914 -0.110 0.000 2.513 152 V HA 0.810 4.930 4.120 0.000 0.000 0.299 152 V C 0.377 176.374 176.094 -0.162 0.000 1.035 152 V CA -0.675 61.519 62.300 -0.177 0.000 0.889 152 V CB 1.843 33.576 31.823 -0.150 0.000 0.988 152 V HN 1.130 nan 8.190 nan 0.000 0.440 153 T N -0.016 114.373 114.554 -0.275 0.000 2.883 153 T HA 0.692 5.042 4.350 0.000 0.000 0.301 153 T C -1.614 172.893 174.700 -0.320 0.000 1.158 153 T CA -0.737 61.267 62.100 -0.160 0.000 1.007 153 T CB 1.692 70.517 68.868 -0.072 0.000 1.186 153 T HN 0.466 nan 8.240 nan 0.000 0.499 154 W N 0.754 122.052 121.300 -0.004 0.000 2.656 154 W HA 0.583 5.243 4.660 0.000 0.000 0.327 154 W C -0.194 176.323 176.519 -0.003 0.000 1.041 154 W CA -0.330 57.015 57.345 -0.000 0.000 1.229 154 W CB 1.064 30.525 29.460 0.001 0.000 1.397 154 W HN 0.866 nan 8.180 nan 0.000 0.479 155 N N 1.965 120.791 118.700 0.210 0.000 2.696 155 N HA -0.234 4.506 4.740 0.000 0.000 0.256 155 N C 0.257 175.811 175.510 0.074 0.000 1.031 155 N CA 1.425 54.550 53.050 0.124 0.000 0.730 155 N CB -1.554 37.010 38.487 0.128 0.000 0.894 155 N HN 0.509 nan 8.380 nan 0.000 0.544 156 S N -1.979 113.743 115.700 0.038 0.000 3.419 156 S HA -0.190 4.280 4.470 0.000 0.000 0.350 156 S C 1.521 176.137 174.600 0.027 0.000 1.128 156 S CA 1.959 60.169 58.200 0.016 0.000 0.999 156 S CB -1.410 61.797 63.200 0.012 0.000 0.923 156 S HN 1.632 nan 8.310 nan 0.000 0.522 157 G N -0.977 107.855 108.800 0.052 0.000 2.217 157 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 157 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 157 G C 0.941 175.876 174.900 0.059 0.000 0.990 157 G CA 1.052 46.185 45.100 0.056 0.000 0.627 157 G HN 1.575 nan 8.290 nan 0.000 0.522 158 S N -0.505 115.229 115.700 0.056 0.000 2.500 158 S HA 0.465 4.935 4.470 0.000 0.000 0.239 158 S C 1.110 175.739 174.600 0.049 0.000 0.989 158 S CA 1.316 59.543 58.200 0.044 0.000 0.951 158 S CB -0.039 63.185 63.200 0.040 0.000 0.759 158 S HN 0.772 nan 8.310 nan 0.000 0.523 159 L N 2.100 123.371 121.223 0.081 0.000 2.356 159 L HA 0.258 4.598 4.340 0.000 0.000 0.264 159 L C 0.818 177.738 176.870 0.083 0.000 1.029 159 L CA -0.339 54.544 54.840 0.072 0.000 0.897 159 L CB 1.672 43.794 42.059 0.104 0.000 1.256 159 L HN 0.303 nan 8.230 nan 0.000 0.444 160 S N -1.195 114.525 115.700 0.035 0.000 2.539 160 S HA 0.167 4.637 4.470 0.000 0.000 0.226 160 S C 0.789 175.375 174.600 -0.024 0.000 1.054 160 S CA -0.324 57.893 58.200 0.028 0.000 0.910 160 S CB 0.442 63.655 63.200 0.022 0.000 0.818 160 S HN 0.383 nan 8.310 nan 0.000 0.490 161 S N 1.282 116.955 115.700 -0.044 0.000 2.565 161 S HA 0.535 5.005 4.470 0.000 0.000 0.276 161 S C 1.243 175.767 174.600 -0.128 0.000 1.326 161 S CA 0.288 58.442 58.200 -0.078 0.000 1.045 161 S CB 0.642 63.805 63.200 -0.061 0.000 0.918 161 S HN 1.153 nan 8.310 nan 0.000 0.505 162 G N 1.293 109.991 108.800 -0.171 0.000 2.168 162 G HA2 -0.235 3.725 3.960 0.000 0.000 0.263 162 G HA3 -0.235 3.725 3.960 0.000 0.000 0.263 162 G C 0.084 174.799 174.900 -0.310 0.000 0.977 162 G CA 0.207 45.167 45.100 -0.233 0.000 0.659 162 G HN 0.669 nan 8.290 nan 0.000 0.533 163 V N 0.331 120.083 119.914 -0.271 0.000 2.465 163 V HA 0.542 4.662 4.120 0.000 0.000 0.279 163 V C 0.273 176.232 176.094 -0.226 0.000 1.045 163 V CA -0.394 61.782 62.300 -0.208 0.000 0.938 163 V CB 1.439 33.248 31.823 -0.024 0.000 0.986 163 V HN 0.406 nan 8.190 nan 0.000 0.467 164 H N 1.753 120.781 119.070 -0.070 0.000 2.658 164 H HA 0.464 5.021 4.556 0.000 0.000 0.337 164 H C -0.582 174.625 175.328 -0.201 0.000 1.009 164 H CA -0.457 55.459 56.048 -0.219 0.000 1.231 164 H CB 1.608 31.171 29.762 -0.332 0.000 1.508 164 H HN 0.623 nan 8.280 nan 0.000 0.517 165 T N 5.227 119.733 114.554 -0.082 0.000 2.912 165 T HA 0.204 4.554 4.350 0.000 0.000 0.326 165 T C -0.392 174.256 174.700 -0.087 0.000 1.080 165 T CA -0.666 61.442 62.100 0.013 0.000 1.000 165 T CB -0.205 68.717 68.868 0.091 0.000 1.008 165 T HN 0.236 nan 8.240 nan 0.000 0.473 166 F N 3.413 123.428 119.950 0.108 0.000 2.506 166 F HA 0.340 4.867 4.527 0.000 0.000 0.351 166 F C -1.587 174.261 175.800 0.079 0.000 1.136 166 F CA -2.223 55.821 58.000 0.072 0.000 1.298 166 F CB -0.341 38.696 39.000 0.060 0.000 1.145 166 F HN 0.307 nan 8.300 nan 0.000 0.593 167 P HA 0.147 nan 4.420 nan 0.000 0.268 167 P C -0.852 176.563 177.300 0.193 0.000 1.208 167 P CA -0.246 62.954 63.100 0.166 0.000 0.777 167 P CB 0.475 32.258 31.700 0.138 0.000 0.875 168 A N 2.231 125.152 122.820 0.168 0.000 2.351 168 A HA 0.416 4.736 4.320 0.000 0.000 0.257 168 A C -0.356 177.393 177.584 0.276 0.000 1.087 168 A CA -0.159 52.010 52.037 0.219 0.000 0.798 168 A CB 0.186 19.269 19.000 0.137 0.000 1.033 168 A HN 0.375 nan 8.150 nan 0.000 0.488 169 V N 2.829 122.903 119.914 0.267 0.000 2.487 169 V HA 0.357 4.477 4.120 0.000 0.000 0.298 169 V C -0.468 175.664 176.094 0.063 0.000 1.028 169 V CA -0.526 61.875 62.300 0.169 0.000 0.860 169 V CB 1.388 33.261 31.823 0.083 0.000 0.991 169 V HN 0.841 nan 8.190 nan 0.000 0.427 170 L N 4.945 126.099 121.223 -0.115 0.000 2.334 170 L HA 0.795 5.135 4.340 0.000 0.000 0.277 170 L C 0.036 176.754 176.870 -0.253 0.000 1.075 170 L CA 0.580 55.133 54.840 -0.477 0.000 0.804 170 L CB 1.259 42.890 42.059 -0.714 0.000 1.174 170 L HN 0.880 nan 8.230 nan 0.000 0.438 171 Q N 2.561 122.206 119.800 -0.258 0.000 2.296 171 Q HA 0.529 4.869 4.340 0.000 0.000 0.254 171 Q C 0.019 175.915 176.000 -0.173 0.000 0.936 171 Q CA -0.057 55.647 55.803 -0.164 0.000 0.834 171 Q CB 0.725 29.400 28.738 -0.105 0.000 1.340 171 Q HN 0.827 nan 8.270 nan 0.000 0.428 172 S N 0.794 116.399 115.700 -0.159 0.000 3.697 172 S HA 0.009 4.479 4.470 0.000 0.000 0.388 172 S C 0.979 175.447 174.600 -0.220 0.000 0.941 172 S CA 2.099 60.205 58.200 -0.155 0.000 1.247 172 S CB -2.321 60.812 63.200 -0.112 0.000 0.904 172 S HN 2.645 nan 8.310 nan 0.000 0.518 173 D N -1.619 118.599 120.400 -0.302 0.000 3.059 173 D HA -0.218 4.422 4.640 0.000 0.000 0.220 173 D C 0.003 175.996 176.300 -0.512 0.000 1.169 173 D CA 1.754 55.460 54.000 -0.491 0.000 0.902 173 D CB -1.849 38.676 40.800 -0.458 0.000 1.116 173 D HN 0.796 nan 8.370 nan 0.000 0.417 174 L N -1.556 119.464 121.223 -0.339 0.000 2.408 174 L HA 0.732 5.072 4.340 0.000 0.000 0.268 174 L C -0.533 176.161 176.870 -0.294 0.000 0.986 174 L CA -1.236 53.474 54.840 -0.218 0.000 0.820 174 L CB 2.127 44.108 42.059 -0.130 0.000 1.303 174 L HN 0.208 nan 8.230 nan 0.000 0.411 175 Y N 0.627 120.740 120.300 -0.310 0.000 2.334 175 Y HA 0.538 5.088 4.550 0.000 0.000 0.328 175 Y C 0.280 175.830 175.900 -0.582 0.000 1.130 175 Y CA -0.232 57.546 58.100 -0.537 0.000 1.163 175 Y CB 2.251 40.139 38.460 -0.954 0.000 1.207 175 Y HN 0.387 nan 8.280 nan 0.000 0.471 176 T N 5.138 119.663 114.554 -0.048 0.000 2.916 176 T HA 0.646 4.996 4.350 0.000 0.000 0.298 176 T C -1.591 173.220 174.700 0.186 0.000 1.031 176 T CA -0.630 61.517 62.100 0.079 0.000 0.993 176 T CB 1.189 70.094 68.868 0.061 0.000 1.045 176 T HN 0.471 nan 8.240 nan 0.000 0.454 177 L N 0.876 122.255 121.223 0.259 0.000 2.469 177 L HA 1.006 5.346 4.340 0.000 0.000 0.256 177 L C -0.694 176.303 176.870 0.212 0.000 1.006 177 L CA -0.767 54.218 54.840 0.241 0.000 0.832 177 L CB 1.841 44.065 42.059 0.276 0.000 1.421 177 L HN 0.674 nan 8.230 nan 0.000 0.410 178 S N 0.351 116.194 115.700 0.239 0.000 2.632 178 S HA 0.925 5.395 4.470 0.000 0.000 0.289 178 S C -0.677 174.173 174.600 0.417 0.000 1.115 178 S CA -0.398 57.958 58.200 0.260 0.000 0.889 178 S CB 1.524 64.819 63.200 0.158 0.000 1.116 178 S HN 1.198 nan 8.310 nan 0.000 0.486 179 S N 0.772 116.730 115.700 0.430 0.000 2.614 179 S HA 0.687 5.157 4.470 0.000 0.000 0.275 179 S C -0.880 174.062 174.600 0.570 0.000 1.161 179 S CA -0.465 58.044 58.200 0.516 0.000 0.969 179 S CB 1.051 64.528 63.200 0.461 0.000 1.059 179 S HN 1.329 nan 8.310 nan 0.000 0.482 180 S N 3.023 118.993 115.700 0.449 0.000 2.578 180 S HA 0.882 5.352 4.470 0.000 0.000 0.301 180 S C -0.752 173.789 174.600 -0.098 0.000 1.091 180 S CA -0.709 57.622 58.200 0.218 0.000 1.032 180 S CB 1.687 65.064 63.200 0.295 0.000 1.064 180 S HN 0.941 nan 8.310 nan 0.000 0.508 181 V N 1.564 121.234 119.914 -0.406 0.000 2.841 181 V HA 0.717 4.837 4.120 0.000 0.000 0.310 181 V C -1.003 174.880 176.094 -0.351 0.000 1.090 181 V CA -0.179 61.767 62.300 -0.591 0.000 0.930 181 V CB 2.363 33.440 31.823 -1.245 0.000 1.014 181 V HN 1.147 nan 8.190 nan 0.000 0.425 182 T N 5.815 120.214 114.554 -0.259 0.000 2.807 182 T HA 0.729 5.079 4.350 0.000 0.000 0.279 182 T C -0.654 173.954 174.700 -0.154 0.000 0.993 182 T CA -0.334 61.668 62.100 -0.163 0.000 0.970 182 T CB 1.338 70.141 68.868 -0.109 0.000 0.950 182 T HN 1.116 nan 8.240 nan 0.000 0.441 183 V N 1.119 120.961 119.914 -0.121 0.000 3.114 183 V HA 0.813 4.933 4.120 0.000 0.000 0.308 183 V C -2.942 173.116 176.094 -0.061 0.000 1.168 183 V CA -3.144 59.100 62.300 -0.093 0.000 1.015 183 V CB 2.026 33.791 31.823 -0.096 0.000 1.050 183 V HN 0.557 nan 8.190 nan 0.000 0.433 184 P HA 0.187 nan 4.420 nan 0.000 0.268 184 P C 0.801 178.085 177.300 -0.026 0.000 1.205 184 P CA 0.268 63.349 63.100 -0.031 0.000 0.771 184 P CB 1.244 32.928 31.700 -0.025 0.000 0.858 185 S N 1.750 117.438 115.700 -0.020 0.000 2.392 185 S HA -0.205 4.265 4.470 0.000 0.000 0.232 185 S C 2.053 176.646 174.600 -0.011 0.000 1.041 185 S CA 1.975 60.166 58.200 -0.014 0.000 1.026 185 S CB -0.829 62.365 63.200 -0.010 0.000 0.845 185 S HN 0.758 nan 8.310 nan 0.000 0.465 186 S N 2.413 118.106 115.700 -0.010 0.000 2.365 186 S HA -0.098 4.372 4.470 0.000 0.000 0.221 186 S C -0.903 173.694 174.600 -0.006 0.000 1.037 186 S CA 1.508 59.704 58.200 -0.007 0.000 1.060 186 S CB -1.459 61.736 63.200 -0.008 0.000 0.974 186 S HN 0.320 nan 8.310 nan 0.000 0.427 187 P HA 0.054 nan 4.420 nan 0.000 0.231 187 P C 0.402 177.700 177.300 -0.003 0.000 1.158 187 P CA 0.843 63.940 63.100 -0.007 0.000 0.763 187 P CB 0.042 31.735 31.700 -0.012 0.000 0.805 188 R N -0.139 120.358 120.500 -0.006 0.000 2.566 188 R HA 0.263 4.603 4.340 0.000 0.000 0.271 188 R C -3.189 173.111 176.300 0.001 0.000 1.071 188 R CA -2.130 53.970 56.100 -0.000 0.000 0.915 188 R CB 1.499 31.795 30.300 -0.006 0.000 1.228 188 R HN -0.182 nan 8.270 nan 0.000 0.449 189 P HA 0.266 nan 4.420 nan 0.000 0.266 189 P C -0.578 176.730 177.300 0.013 0.000 1.586 189 P CA -0.120 62.988 63.100 0.014 0.000 1.088 189 P CB 0.949 32.660 31.700 0.018 0.000 1.584 190 S N 1.487 117.194 115.700 0.012 0.000 2.918 190 S HA 0.084 4.554 4.470 0.000 0.000 0.264 190 S C 1.715 176.323 174.600 0.013 0.000 1.078 190 S CA 0.546 58.752 58.200 0.011 0.000 0.918 190 S CB 0.343 63.547 63.200 0.006 0.000 0.882 190 S HN 0.442 nan 8.310 nan 0.000 0.466 191 E N 1.067 121.276 120.200 0.015 0.000 2.206 191 E HA 0.441 4.791 4.350 0.000 0.000 0.195 191 E C 0.288 176.904 176.600 0.028 0.000 0.935 191 E CA 1.076 57.487 56.400 0.019 0.000 0.875 191 E CB -0.206 29.504 29.700 0.016 0.000 0.841 191 E HN 0.251 nan 8.360 nan 0.000 0.477 192 T N -0.499 114.076 114.554 0.035 0.000 0.734 192 T HA -0.012 4.338 4.350 0.000 0.000 0.757 192 T C -0.936 173.807 174.700 0.073 0.000 0.988 192 T CA 0.202 62.332 62.100 0.050 0.000 3.992 192 T CB -0.890 68.005 68.868 0.046 0.000 2.261 192 T HN 0.618 nan 8.240 nan 0.000 0.400 193 V N 4.812 124.785 119.914 0.098 0.000 2.435 193 V HA 0.823 4.943 4.120 0.000 0.000 0.290 193 V C 0.427 176.666 176.094 0.241 0.000 1.030 193 V CA -0.316 62.084 62.300 0.166 0.000 0.881 193 V CB 2.236 34.136 31.823 0.128 0.000 0.983 193 V HN 0.998 nan 8.190 nan 0.000 0.445 194 T N 3.211 117.939 114.554 0.290 0.000 2.916 194 T HA 0.390 4.740 4.350 0.000 0.000 0.298 194 T C -0.476 174.263 174.700 0.065 0.000 1.031 194 T CA -0.470 61.737 62.100 0.178 0.000 0.993 194 T CB 1.351 70.262 68.868 0.071 0.000 1.045 194 T HN 0.978 nan 8.240 nan 0.000 0.454 195 c N 2.868 121.287 118.600 -0.302 0.000 2.341 195 c HA 0.805 5.375 4.570 0.000 0.000 0.338 195 c C -0.296 173.513 174.090 -0.469 0.000 1.257 195 c CA -1.037 54.753 56.329 -0.898 0.000 1.883 195 c CB -0.794 40.691 42.510 -1.710 0.000 2.334 195 c HN 0.890 nan 8.230 nan 0.000 0.524 196 N N 2.167 120.620 118.700 -0.410 0.000 2.408 196 N HA 0.641 5.381 4.740 0.000 0.000 0.280 196 N C -1.064 174.296 175.510 -0.250 0.000 1.002 196 N CA -0.514 52.389 53.050 -0.245 0.000 0.907 196 N CB 1.880 40.271 38.487 -0.159 0.000 1.161 196 N HN 0.653 nan 8.380 nan 0.000 0.488 197 V N 0.777 120.568 119.914 -0.204 0.000 2.495 197 V HA 0.864 4.984 4.120 0.000 0.000 0.298 197 V C -0.365 175.644 176.094 -0.141 0.000 1.031 197 V CA -0.842 61.343 62.300 -0.192 0.000 0.871 197 V CB 1.403 33.099 31.823 -0.211 0.000 0.988 197 V HN 0.818 nan 8.190 nan 0.000 0.432 198 A N 2.726 125.470 122.820 -0.127 0.000 2.371 198 A HA 0.729 5.049 4.320 0.000 0.000 0.311 198 A C -0.803 176.752 177.584 -0.049 0.000 1.068 198 A CA -0.498 51.491 52.037 -0.080 0.000 0.744 198 A CB 1.007 19.965 19.000 -0.070 0.000 1.239 198 A HN 1.021 nan 8.150 nan 0.000 0.435 199 H N 4.110 123.087 119.070 -0.154 0.000 2.675 199 H HA 0.279 4.835 4.556 0.000 0.000 0.258 199 H C -2.280 172.988 175.328 -0.101 0.000 1.271 199 H CA -2.066 53.885 56.048 -0.163 0.000 1.462 199 H CB 1.468 31.123 29.762 -0.179 0.000 1.467 199 H HN 0.393 nan 8.280 nan 0.000 0.501 200 P HA -0.241 nan 4.420 nan 0.000 0.214 200 P C 1.544 178.672 177.300 -0.287 0.000 1.169 200 P CA 2.346 65.344 63.100 -0.171 0.000 0.908 200 P CB 0.154 31.788 31.700 -0.110 0.000 0.791 201 A N -0.956 121.611 122.820 -0.422 0.000 1.971 201 A HA -0.273 4.047 4.320 0.000 0.000 0.222 201 A C 2.375 179.719 177.584 -0.399 0.000 1.182 201 A CA 2.658 54.448 52.037 -0.413 0.000 0.649 201 A CB -1.599 17.146 19.000 -0.426 0.000 0.818 201 A HN 0.293 nan 8.150 nan 0.000 0.458 202 S N -0.989 114.354 115.700 -0.595 0.000 2.554 202 S HA 0.221 4.691 4.470 0.000 0.000 0.226 202 S C 0.784 175.300 174.600 -0.141 0.000 0.980 202 S CA 1.074 59.123 58.200 -0.253 0.000 0.939 202 S CB -0.693 62.457 63.200 -0.084 0.000 0.832 202 S HN 1.674 nan 8.310 nan 0.000 0.486 203 S N -0.254 115.348 115.700 -0.164 0.000 3.533 203 S HA -0.164 4.306 4.470 0.000 0.000 0.347 203 S C 0.138 174.703 174.600 -0.058 0.000 1.101 203 S CA 1.140 59.284 58.200 -0.093 0.000 1.009 203 S CB -2.917 60.243 63.200 -0.067 0.000 0.916 203 S HN 0.503 nan 8.310 nan 0.000 0.496 204 T N 1.965 116.492 114.554 -0.046 0.000 2.907 204 T HA 0.742 5.092 4.350 0.000 0.000 0.284 204 T C 0.067 174.754 174.700 -0.021 0.000 1.004 204 T CA 0.219 62.314 62.100 -0.009 0.000 1.063 204 T CB 1.700 70.595 68.868 0.045 0.000 0.992 204 T HN 1.119 nan 8.240 nan 0.000 0.483 205 K N 1.035 121.415 120.400 -0.033 0.000 2.606 205 K HA 0.662 4.982 4.320 0.000 0.000 0.259 205 K C -1.038 175.530 176.600 -0.053 0.000 1.001 205 K CA -0.795 55.463 56.287 -0.049 0.000 0.881 205 K CB 0.823 33.296 32.500 -0.046 0.000 1.288 205 K HN 1.041 nan 8.250 nan 0.000 0.452 206 V N -1.677 118.195 119.914 -0.071 0.000 3.007 206 V HA 0.888 5.008 4.120 0.000 0.000 0.311 206 V C -1.551 174.491 176.094 -0.087 0.000 1.120 206 V CA -1.025 61.234 62.300 -0.069 0.000 0.980 206 V CB 2.234 34.017 31.823 -0.068 0.000 1.033 206 V HN 0.679 nan 8.190 nan 0.000 0.429 207 D N 2.009 122.368 120.400 -0.069 0.000 2.252 207 D HA 0.691 5.331 4.640 0.000 0.000 0.245 207 D C -0.676 175.589 176.300 -0.057 0.000 1.009 207 D CA -0.328 53.627 54.000 -0.075 0.000 0.870 207 D CB 1.852 42.622 40.800 -0.050 0.000 1.251 207 D HN 0.519 nan 8.370 nan 0.000 0.460 208 K N 1.750 122.112 120.400 -0.064 0.000 2.656 208 K HA 0.245 4.565 4.320 0.000 0.000 0.241 208 K C -0.484 176.128 176.600 0.019 0.000 0.967 208 K CA -0.534 55.740 56.287 -0.021 0.000 0.946 208 K CB 1.509 33.992 32.500 -0.029 0.000 1.164 208 K HN 0.320 nan 8.250 nan 0.000 0.459 209 K N 1.996 122.420 120.400 0.040 0.000 2.397 209 K HA 0.195 4.515 4.320 0.000 0.000 0.265 209 K C 0.394 177.054 176.600 0.100 0.000 0.982 209 K CA 0.214 56.543 56.287 0.070 0.000 0.931 209 K CB 0.642 33.175 32.500 0.055 0.000 0.943 209 K HN 0.428 nan 8.250 nan 0.000 0.501 210 I N 2.944 123.589 120.570 0.126 0.000 2.460 210 I HA 0.100 4.270 4.170 0.000 0.000 0.277 210 I C -0.525 175.647 176.117 0.091 0.000 1.057 210 I CA -0.764 60.617 61.300 0.135 0.000 1.179 210 I CB 1.158 39.273 38.000 0.192 0.000 1.329 210 I HN 0.213 nan 8.210 nan 0.000 0.478 211 V N 7.748 127.706 119.914 0.074 0.000 2.649 211 V HA 0.262 4.382 4.120 0.000 0.000 0.292 211 V C -1.530 174.594 176.094 0.049 0.000 1.055 211 V CA -1.169 61.164 62.300 0.055 0.000 1.023 211 V CB 0.734 32.586 31.823 0.047 0.000 0.992 211 V HN 0.564 nan 8.190 nan 0.000 0.480 212 P HA 0.565 nan 4.420 nan 0.000 0.272 212 P C -0.399 176.917 177.300 0.028 0.000 1.240 212 P CA -0.055 63.063 63.100 0.031 0.000 0.791 212 P CB 0.780 32.494 31.700 0.024 0.000 0.978 213 R N -1.329 119.185 120.500 0.024 0.000 2.844 213 R HA 0.825 5.165 4.340 0.000 0.000 0.264 213 R C -0.440 175.869 176.300 0.015 0.000 1.077 213 R CA 0.193 56.305 56.100 0.020 0.000 0.953 213 R CB -0.119 30.194 30.300 0.022 0.000 1.272 213 R HN 0.856 nan 8.270 nan 0.000 0.447 214 D N 0.000 120.407 120.400 0.012 0.000 6.856 214 D HA 0.000 4.640 4.640 0.000 0.000 0.175 214 D CA 0.000 nan 54.000 nan 0.000 0.868 214 D CB 0.000 nan 40.800 nan 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683