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 3c60_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSVTQMQGQV TLSENDFLFI NcTYSTTGYP TLFWYVQYSG EGPQLLLQVT DATA SEQUENCE TANNKGSSRG FEATYDKGTT SFHLQKTSVQ EIDSAVYYcA ANSGXXTYQR DATA SEQUENCE FGTGTKLQVV PNIQNPDPAV YQLRDSKSSD KSVcLFTDFD SQTNVSQSKD DATA SEQUENCE SDVYITDKCV LDMRSMDFKS NSAVAWSNKS DFAcANAFNN SIIPEDTFFP DATA SEQUENCE S 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 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.736 40.800 -0.107 0.000 0.688 2 S N 0.981 116.689 115.700 0.014 0.000 2.533 2 S HA 0.683 5.152 4.470 -0.001 0.000 0.271 2 S C -0.875 173.756 174.600 0.051 0.000 1.143 2 S CA -0.675 57.542 58.200 0.027 0.000 0.891 2 S CB 1.839 65.060 63.200 0.035 0.000 1.105 2 S HN 0.120 nan 8.310 nan 0.000 0.468 3 V N 1.825 121.761 119.914 0.036 0.000 2.837 3 V HA 0.795 4.915 4.120 -0.001 0.000 0.310 3 V C -0.119 176.010 176.094 0.057 0.000 1.059 3 V CA -0.481 61.844 62.300 0.042 0.000 1.004 3 V CB 1.916 33.735 31.823 -0.007 0.000 1.045 3 V HN 1.084 nan 8.190 nan 0.000 0.465 4 T N 2.987 117.580 114.554 0.065 0.000 3.187 4 T HA 0.287 4.637 4.350 -0.001 0.000 0.328 4 T C -0.683 174.075 174.700 0.098 0.000 0.951 4 T CA -0.445 61.701 62.100 0.077 0.000 1.049 4 T CB 0.727 69.636 68.868 0.068 0.000 1.015 4 T HN 0.654 nan 8.240 nan 0.000 0.461 5 Q N 3.026 122.891 119.800 0.108 0.000 2.421 5 Q HA 0.351 4.691 4.340 -0.001 0.000 0.242 5 Q C 1.222 177.293 176.000 0.120 0.000 1.024 5 Q CA -0.352 55.532 55.803 0.136 0.000 0.891 5 Q CB 1.308 30.140 28.738 0.157 0.000 1.222 5 Q HN 0.669 nan 8.270 nan 0.000 0.483 6 M N 1.773 121.443 119.600 0.115 0.000 2.394 6 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 6 M C 0.065 176.418 176.300 0.088 0.000 1.073 6 M CA 0.973 56.329 55.300 0.094 0.000 1.111 6 M CB 0.546 33.200 32.600 0.091 0.000 1.401 6 M HN 0.456 nan 8.290 nan 0.000 0.448 7 Q N 1.086 120.945 119.800 0.098 0.000 2.276 7 Q HA 0.063 4.402 4.340 -0.001 0.000 0.267 7 Q C 1.005 177.053 176.000 0.079 0.000 1.135 7 Q CA 0.557 56.412 55.803 0.087 0.000 0.910 7 Q CB 0.530 29.322 28.738 0.090 0.000 1.271 7 Q HN 0.492 nan 8.270 nan 0.000 0.417 8 G N 2.459 111.299 108.800 0.066 0.000 2.424 8 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.214 8 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.214 8 G C 0.446 175.375 174.900 0.049 0.000 1.202 8 G CA 0.572 45.706 45.100 0.057 0.000 0.793 8 G HN 0.493 nan 8.290 nan 0.000 0.534 9 Q N -0.536 119.293 119.800 0.049 0.000 2.320 9 Q HA 0.490 4.830 4.340 -0.001 0.000 0.272 9 Q C -2.143 173.886 176.000 0.048 0.000 1.023 9 Q CA -0.387 55.443 55.803 0.045 0.000 0.855 9 Q CB 2.548 31.309 28.738 0.039 0.000 1.367 9 Q HN 0.074 nan 8.270 nan 0.000 0.406 10 V N 2.111 122.055 119.914 0.050 0.000 2.604 10 V HA 0.693 4.812 4.120 -0.001 0.000 0.305 10 V C -0.400 175.722 176.094 0.047 0.000 1.043 10 V CA -0.476 61.852 62.300 0.048 0.000 0.888 10 V CB 1.982 33.829 31.823 0.040 0.000 0.995 10 V HN 0.817 nan 8.190 nan 0.000 0.429 11 T N 5.651 120.231 114.554 0.043 0.000 2.971 11 T HA 0.805 5.155 4.350 -0.001 0.000 0.304 11 T C -1.570 173.152 174.700 0.037 0.000 1.038 11 T CA -0.364 61.762 62.100 0.042 0.000 1.007 11 T CB 0.929 69.823 68.868 0.043 0.000 1.055 11 T HN 0.741 nan 8.240 nan 0.000 0.451 12 L N 1.559 122.802 121.223 0.032 0.000 2.582 12 L HA 0.761 5.101 4.340 -0.001 0.000 0.257 12 L C -0.087 176.795 176.870 0.020 0.000 0.974 12 L CA -1.040 53.816 54.840 0.027 0.000 0.851 12 L CB 0.967 43.041 42.059 0.026 0.000 1.424 12 L HN 0.446 nan 8.230 nan 0.000 0.412 13 S N -0.038 115.672 115.700 0.018 0.000 2.573 13 S HA 0.166 4.635 4.470 -0.001 0.000 0.277 13 S C 0.121 174.723 174.600 0.002 0.000 1.346 13 S CA -0.263 57.943 58.200 0.010 0.000 1.034 13 S CB 0.298 63.504 63.200 0.010 0.000 0.879 13 S HN 0.817 nan 8.310 nan 0.000 0.528 14 E N 1.080 121.276 120.200 -0.006 0.000 2.437 14 E HA -0.076 4.273 4.350 -0.001 0.000 0.263 14 E C -0.230 176.362 176.600 -0.013 0.000 1.030 14 E CA 0.138 56.531 56.400 -0.012 0.000 0.934 14 E CB 0.044 29.733 29.700 -0.019 0.000 0.943 14 E HN 0.597 nan 8.360 nan 0.000 0.444 15 N N 1.915 120.602 118.700 -0.022 0.000 2.754 15 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 15 N C -1.738 173.770 175.510 -0.003 0.000 1.093 15 N CA 1.339 54.377 53.050 -0.020 0.000 0.699 15 N CB -0.655 37.824 38.487 -0.014 0.000 1.016 15 N HN 0.453 nan 8.380 nan 0.000 0.552 16 D N -1.127 119.270 120.400 -0.004 0.000 2.569 16 D HA 0.477 5.117 4.640 -0.001 0.000 0.266 16 D C -0.504 175.827 176.300 0.051 0.000 1.164 16 D CA -0.431 53.590 54.000 0.035 0.000 1.071 16 D CB 0.435 41.254 40.800 0.032 0.000 1.183 16 D HN 0.025 nan 8.370 nan 0.000 0.613 17 F N 1.704 121.621 119.950 -0.054 0.000 2.391 17 F HA 0.309 4.836 4.527 -0.001 0.000 0.359 17 F C -0.518 175.257 175.800 -0.042 0.000 1.122 17 F CA -0.713 57.252 58.000 -0.059 0.000 1.120 17 F CB 0.513 39.485 39.000 -0.048 0.000 1.142 17 F HN -0.021 nan 8.300 nan 0.000 0.483 18 L N 8.119 129.016 121.223 -0.543 0.000 2.292 18 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 18 L C -1.801 174.830 176.870 -0.398 0.000 1.065 18 L CA -0.431 54.180 54.840 -0.381 0.000 0.806 18 L CB 1.078 42.894 42.059 -0.405 0.000 1.175 18 L HN 0.737 nan 8.230 nan 0.000 0.431 19 F N 6.689 126.473 119.950 -0.277 0.000 3.034 19 F HA 0.475 5.002 4.527 -0.001 0.000 0.371 19 F C -1.020 174.705 175.800 -0.124 0.000 1.233 19 F CA -0.652 57.239 58.000 -0.183 0.000 1.134 19 F CB 0.805 39.807 39.000 0.004 0.000 1.495 19 F HN 0.300 nan 8.300 nan 0.000 0.563 20 I N 5.743 125.954 120.570 -0.599 0.000 2.336 20 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 20 I C -0.171 175.661 176.117 -0.476 0.000 0.991 20 I CA -0.709 60.352 61.300 -0.397 0.000 1.227 20 I CB 1.225 39.053 38.000 -0.287 0.000 1.366 20 I HN 0.564 nan 8.210 nan 0.000 0.466 21 N N 6.798 125.330 118.700 -0.281 0.000 2.499 21 N HA 0.249 4.989 4.740 -0.001 0.000 0.281 21 N C -1.524 174.159 175.510 0.288 0.000 1.098 21 N CA -0.183 52.804 53.050 -0.105 0.000 0.979 21 N CB 1.903 40.312 38.487 -0.131 0.000 1.121 21 N HN 0.677 nan 8.380 nan 0.000 0.466 22 c N 2.356 121.283 118.600 0.545 0.000 2.608 22 c HA 0.604 5.174 4.570 -0.001 0.000 0.325 22 c C -0.920 173.295 174.090 0.207 0.000 1.147 22 c CA -0.147 56.366 56.329 0.306 0.000 1.359 22 c CB 0.651 43.293 42.510 0.220 0.000 1.912 22 c HN 0.802 nan 8.230 nan 0.000 0.466 23 T N 5.655 120.288 114.554 0.133 0.000 2.879 23 T HA 0.532 4.881 4.350 -0.001 0.000 0.290 23 T C -0.869 173.842 174.700 0.018 0.000 0.993 23 T CA -0.176 61.942 62.100 0.029 0.000 0.975 23 T CB 0.836 69.728 68.868 0.041 0.000 0.981 23 T HN 0.697 nan 8.240 nan 0.000 0.439 24 Y N 0.851 121.131 120.300 -0.034 0.000 2.565 24 Y HA 0.844 5.394 4.550 -0.001 0.000 0.325 24 Y C -0.004 175.871 175.900 -0.041 0.000 1.221 24 Y CA -1.657 56.406 58.100 -0.061 0.000 1.316 24 Y CB 1.072 39.453 38.460 -0.132 0.000 1.404 24 Y HN 0.557 nan 8.280 nan 0.000 0.527 25 S N -0.007 115.892 115.700 0.332 0.000 2.461 25 S HA 0.505 4.974 4.470 -0.001 0.000 0.245 25 S C -0.925 173.774 174.600 0.165 0.000 1.039 25 S CA -0.150 58.164 58.200 0.190 0.000 1.077 25 S CB 0.178 63.410 63.200 0.054 0.000 1.171 25 S HN 1.296 nan 8.310 nan 0.000 0.433 26 T N -0.897 113.758 114.554 0.169 0.000 2.807 26 T HA 0.772 5.121 4.350 -0.001 0.000 0.277 26 T C 0.847 175.534 174.700 -0.020 0.000 1.006 26 T CA -0.078 62.036 62.100 0.023 0.000 1.006 26 T CB 1.279 70.108 68.868 -0.064 0.000 1.274 26 T HN 0.996 nan 8.240 nan 0.000 0.569 27 T N -3.631 110.885 114.554 -0.063 0.000 3.043 27 T HA 0.509 4.859 4.350 -0.001 0.000 0.272 27 T C 0.956 175.575 174.700 -0.135 0.000 0.990 27 T CA 0.229 62.283 62.100 -0.077 0.000 0.897 27 T CB 0.056 68.898 68.868 -0.043 0.000 1.111 27 T HN 0.953 nan 8.240 nan 0.000 0.529 28 G N 0.493 109.195 108.800 -0.163 0.000 3.175 28 G HA2 0.556 4.515 3.960 -0.001 0.000 0.153 28 G HA3 0.556 4.515 3.960 -0.001 0.000 0.153 28 G C -1.444 173.186 174.900 -0.450 0.000 1.216 28 G CA -0.968 44.023 45.100 -0.181 0.000 0.943 28 G HN 0.283 nan 8.290 nan 0.000 0.611 29 Y N 2.052 122.319 120.300 -0.054 0.000 2.662 29 Y HA 0.369 4.919 4.550 -0.000 0.000 0.358 29 Y C -2.004 173.845 175.900 -0.085 0.000 1.041 29 Y CA -2.202 55.862 58.100 -0.060 0.000 1.184 29 Y CB 0.767 39.189 38.460 -0.063 0.000 1.114 29 Y HN 0.219 nan 8.280 nan 0.000 0.650 30 P HA 0.136 nan 4.420 nan 0.000 0.272 30 P C -0.167 177.017 177.300 -0.193 0.000 1.230 30 P CA -0.071 62.928 63.100 -0.169 0.000 0.788 30 P CB 1.563 33.057 31.700 -0.345 0.000 0.949 31 T N 2.030 116.421 114.554 -0.273 0.000 2.867 31 T HA 0.473 4.822 4.350 -0.001 0.000 0.282 31 T C 0.123 174.311 174.700 -0.853 0.000 1.000 31 T CA -0.416 61.395 62.100 -0.481 0.000 1.042 31 T CB 0.360 68.937 68.868 -0.486 0.000 0.973 31 T HN 0.203 nan 8.240 nan 0.000 0.465 32 L N 3.612 124.155 121.223 -1.134 0.000 2.325 32 L HA 0.691 5.031 4.340 -0.001 0.000 0.278 32 L C -1.014 175.259 176.870 -0.994 0.000 1.023 32 L CA -0.826 53.292 54.840 -1.203 0.000 0.811 32 L CB 1.037 41.906 42.059 -1.984 0.000 1.249 32 L HN 0.555 nan 8.230 nan 0.000 0.431 33 F N -0.282 119.516 119.950 -0.254 0.000 2.640 33 F HA 0.552 5.079 4.527 -0.000 0.000 0.324 33 F C -0.855 174.907 175.800 -0.063 0.000 1.077 33 F CA -1.084 56.885 58.000 -0.051 0.000 0.965 33 F CB 1.444 40.370 39.000 -0.123 0.000 1.351 33 F HN 0.287 nan 8.300 nan 0.000 0.487 34 W N 0.690 122.125 121.300 0.226 0.000 2.900 34 W HA 0.613 5.273 4.660 -0.001 0.000 0.336 34 W C -1.769 174.734 176.519 -0.026 0.000 1.064 34 W CA -0.505 56.928 57.345 0.146 0.000 1.237 34 W CB 1.663 31.134 29.460 0.019 0.000 1.391 34 W HN 0.271 nan 8.180 nan 0.000 0.468 35 Y N 2.660 123.251 120.300 0.486 0.000 2.409 35 Y HA 0.590 5.139 4.550 -0.001 0.000 0.343 35 Y C -0.299 175.729 175.900 0.215 0.000 0.973 35 Y CA -1.161 57.138 58.100 0.333 0.000 1.064 35 Y CB 1.947 40.626 38.460 0.365 0.000 1.207 35 Y HN 0.062 nan 8.280 nan 0.000 0.452 36 V N 4.842 124.800 119.914 0.073 0.000 2.370 36 V HA 0.414 4.534 4.120 -0.001 0.000 0.283 36 V C -0.942 174.888 176.094 -0.439 0.000 1.023 36 V CA -0.368 61.664 62.300 -0.447 0.000 0.857 36 V CB 1.478 32.899 31.823 -0.671 0.000 0.985 36 V HN 0.870 nan 8.190 nan 0.000 0.443 37 Q N 6.083 125.589 119.800 -0.490 0.000 2.381 37 Q HA 0.394 4.733 4.340 -0.001 0.000 0.263 37 Q C -1.725 174.062 176.000 -0.355 0.000 1.030 37 Q CA -0.600 55.035 55.803 -0.280 0.000 0.772 37 Q CB 1.114 29.839 28.738 -0.021 0.000 1.232 37 Q HN 0.804 nan 8.270 nan 0.000 0.476 38 Y N 1.490 121.739 120.300 -0.085 0.000 2.377 38 Y HA 0.074 4.623 4.550 -0.001 0.000 0.330 38 Y C 1.025 176.902 175.900 -0.039 0.000 1.108 38 Y CA -0.122 57.937 58.100 -0.068 0.000 1.308 38 Y CB 1.319 39.754 38.460 -0.041 0.000 1.216 38 Y HN 0.542 nan 8.280 nan 0.000 0.518 39 S N 2.626 118.398 115.700 0.119 0.000 2.702 39 S HA 0.167 4.636 4.470 -0.001 0.000 0.314 39 S C 1.152 175.792 174.600 0.066 0.000 1.244 39 S CA 1.209 59.449 58.200 0.067 0.000 1.058 39 S CB -0.588 62.645 63.200 0.056 0.000 0.783 39 S HN 1.154 nan 8.310 nan 0.000 0.503 40 G N 3.860 112.686 108.800 0.044 0.000 2.345 40 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 40 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 40 G C -0.155 174.765 174.900 0.033 0.000 1.058 40 G CA 0.241 45.361 45.100 0.034 0.000 0.632 40 G HN 0.871 nan 8.290 nan 0.000 0.508 41 E N 0.413 120.645 120.200 0.053 0.000 2.285 41 E HA 0.653 5.003 4.350 -0.001 0.000 0.254 41 E C 0.690 177.308 176.600 0.031 0.000 1.011 41 E CA -0.597 55.832 56.400 0.048 0.000 0.873 41 E CB 0.842 30.591 29.700 0.082 0.000 1.229 41 E HN 0.676 nan 8.360 nan 0.000 0.422 42 G N 0.369 109.179 108.800 0.018 0.000 2.504 42 G HA2 0.401 4.361 3.960 -0.001 0.000 0.288 42 G HA3 0.401 4.361 3.960 -0.001 0.000 0.288 42 G C -2.223 172.679 174.900 0.002 0.000 1.182 42 G CA -1.484 43.608 45.100 -0.015 0.000 0.894 42 G HN 0.449 nan 8.290 nan 0.000 0.521 43 P HA 0.116 nan 4.420 nan 0.000 0.271 43 P C -0.692 176.675 177.300 0.112 0.000 1.216 43 P CA 0.178 63.293 63.100 0.025 0.000 0.776 43 P CB 1.072 32.736 31.700 -0.059 0.000 0.881 44 Q N 1.375 121.302 119.800 0.211 0.000 2.484 44 Q HA 0.588 4.928 4.340 -0.001 0.000 0.285 44 Q C -1.123 175.082 176.000 0.342 0.000 1.097 44 Q CA -1.393 54.570 55.803 0.267 0.000 0.802 44 Q CB 1.246 30.080 28.738 0.161 0.000 1.444 44 Q HN 0.233 nan 8.270 nan 0.000 0.429 45 L N 1.705 123.046 121.223 0.196 0.000 2.367 45 L HA 0.124 4.464 4.340 -0.001 0.000 0.275 45 L C -0.065 176.772 176.870 -0.055 0.000 1.129 45 L CA -0.133 54.621 54.840 -0.144 0.000 0.839 45 L CB 1.026 43.012 42.059 -0.123 0.000 1.133 45 L HN 0.898 nan 8.230 nan 0.000 0.453 46 L N 5.669 126.841 121.223 -0.086 0.000 2.379 46 L HA 0.484 4.824 4.340 -0.001 0.000 0.190 46 L C -0.543 176.333 176.870 0.009 0.000 1.111 46 L CA 0.905 55.725 54.840 -0.032 0.000 0.820 46 L CB 0.185 42.209 42.059 -0.058 0.000 1.046 46 L HN 0.637 nan 8.230 nan 0.000 0.485 47 L N -1.546 119.712 121.223 0.059 0.000 2.622 47 L HA 0.681 5.021 4.340 -0.001 0.000 0.258 47 L C -1.279 175.704 176.870 0.189 0.000 0.996 47 L CA -0.677 54.230 54.840 0.112 0.000 0.858 47 L CB 1.328 43.455 42.059 0.113 0.000 1.449 47 L HN 0.410 nan 8.230 nan 0.000 0.411 48 Q N 0.262 120.153 119.800 0.152 0.000 2.511 48 Q HA 0.938 5.278 4.340 -0.001 0.000 0.289 48 Q C -1.851 174.163 176.000 0.022 0.000 1.021 48 Q CA -1.160 54.670 55.803 0.045 0.000 0.785 48 Q CB 2.983 31.657 28.738 -0.107 0.000 1.472 48 Q HN 0.541 nan 8.270 nan 0.000 0.411 49 V N 1.775 121.578 119.914 -0.185 0.000 2.577 49 V HA 0.224 4.344 4.120 -0.001 0.000 0.294 49 V C 0.542 176.530 176.094 -0.177 0.000 1.052 49 V CA 0.110 62.359 62.300 -0.085 0.000 0.891 49 V CB 1.369 33.236 31.823 0.073 0.000 1.017 49 V HN 1.100 nan 8.190 nan 0.000 0.436 50 T N 0.624 115.115 114.554 -0.106 0.000 2.814 50 T HA -0.018 4.331 4.350 -0.001 0.000 0.254 50 T C 0.885 175.578 174.700 -0.013 0.000 1.037 50 T CA 0.781 62.824 62.100 -0.096 0.000 1.143 50 T CB -0.163 68.658 68.868 -0.079 0.000 0.866 50 T HN 0.534 nan 8.240 nan 0.000 0.431 51 T N 3.166 117.697 114.554 -0.038 0.000 2.851 51 T HA 0.626 4.976 4.350 -0.001 0.000 0.298 51 T C 0.602 175.125 174.700 -0.296 0.000 0.977 51 T CA -0.250 61.780 62.100 -0.116 0.000 1.126 51 T CB 0.885 69.705 68.868 -0.080 0.000 0.916 51 T HN 0.656 nan 8.240 nan 0.000 0.529 52 A N 3.463 125.929 122.820 -0.590 0.000 2.433 52 A HA 0.264 4.584 4.320 -0.001 0.000 0.250 52 A C 0.733 178.029 177.584 -0.480 0.000 1.113 52 A CA -0.451 50.909 52.037 -1.129 0.000 0.794 52 A CB -0.598 17.928 19.000 -0.789 0.000 1.067 52 A HN 1.011 nan 8.150 nan 0.000 0.510 53 N N 0.029 118.525 118.700 -0.339 0.000 2.652 53 N HA -0.236 4.503 4.740 -0.001 0.000 0.281 53 N C -0.681 174.836 175.510 0.013 0.000 1.084 53 N CA 1.354 54.370 53.050 -0.056 0.000 0.775 53 N CB -1.246 37.213 38.487 -0.047 0.000 0.923 53 N HN 0.977 nan 8.380 nan 0.000 0.558 54 N N -1.824 116.935 118.700 0.098 0.000 4.107 54 N HA 0.164 4.904 4.740 -0.001 0.000 0.213 54 N C -1.751 173.871 175.510 0.187 0.000 1.216 54 N CA -1.377 51.739 53.050 0.110 0.000 0.925 54 N CB 1.078 39.601 38.487 0.060 0.000 1.541 54 N HN 0.203 nan 8.380 nan 0.000 0.524 55 K N -0.017 120.480 120.400 0.162 0.000 2.118 55 K HA 0.757 5.077 4.320 -0.001 0.000 0.254 55 K C -0.317 176.378 176.600 0.158 0.000 0.961 55 K CA -0.847 55.552 56.287 0.187 0.000 0.876 55 K CB 1.832 34.414 32.500 0.137 0.000 1.077 55 K HN 0.551 nan 8.250 nan 0.000 0.440 56 G N 0.179 109.087 108.800 0.180 0.000 2.482 56 G HA2 0.540 4.500 3.960 -0.001 0.000 0.317 56 G HA3 0.540 4.500 3.960 -0.001 0.000 0.317 56 G C -1.221 173.737 174.900 0.097 0.000 1.241 56 G CA -0.896 44.289 45.100 0.143 0.000 0.967 56 G HN 0.746 nan 8.290 nan 0.000 0.482 57 S N -0.834 114.914 115.700 0.080 0.000 2.541 57 S HA 0.836 5.305 4.470 -0.001 0.000 0.271 57 S C -0.859 173.788 174.600 0.078 0.000 1.133 57 S CA -0.725 57.516 58.200 0.068 0.000 0.876 57 S CB 2.029 65.260 63.200 0.052 0.000 1.105 57 S HN 1.286 nan 8.310 nan 0.000 0.470 58 S N 0.932 116.693 115.700 0.102 0.000 2.537 58 S HA 0.528 4.998 4.470 -0.001 0.000 0.270 58 S C -0.759 173.947 174.600 0.176 0.000 1.142 58 S CA -0.842 57.424 58.200 0.110 0.000 0.870 58 S CB 0.973 64.225 63.200 0.088 0.000 1.112 58 S HN 0.919 nan 8.310 nan 0.000 0.466 59 R N 2.366 122.956 120.500 0.150 0.000 2.828 59 R HA -0.230 4.110 4.340 -0.001 0.000 0.233 59 R C 1.249 177.685 176.300 0.227 0.000 0.821 59 R CA 0.909 57.117 56.100 0.181 0.000 0.563 59 R CB -2.152 28.273 30.300 0.207 0.000 1.117 59 R HN 1.535 nan 8.270 nan 0.000 0.508 60 G N -1.042 107.806 108.800 0.080 0.000 2.212 60 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.266 60 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.266 60 G C 0.094 174.844 174.900 -0.250 0.000 0.978 60 G CA 0.466 45.508 45.100 -0.097 0.000 0.632 60 G HN 0.391 nan 8.290 nan 0.000 0.537 61 F N 0.991 120.874 119.950 -0.111 0.000 2.450 61 F HA 0.682 5.209 4.527 -0.001 0.000 0.328 61 F C 0.541 176.244 175.800 -0.161 0.000 1.068 61 F CA -0.418 57.465 58.000 -0.195 0.000 1.007 61 F CB 1.714 40.561 39.000 -0.254 0.000 1.251 61 F HN 0.407 nan 8.300 nan 0.000 0.492 62 E N 0.487 120.670 120.200 -0.029 0.000 2.381 62 E HA 0.759 5.109 4.350 -0.001 0.000 0.286 62 E C -2.094 174.426 176.600 -0.133 0.000 0.960 62 E CA -1.102 55.270 56.400 -0.048 0.000 0.793 62 E CB 1.603 31.294 29.700 -0.016 0.000 1.225 62 E HN 0.782 nan 8.360 nan 0.000 0.420 63 A N 1.999 124.734 122.820 -0.141 0.000 2.486 63 A HA 0.771 5.091 4.320 -0.001 0.000 0.300 63 A C -0.856 176.722 177.584 -0.010 0.000 1.048 63 A CA -0.752 51.125 52.037 -0.267 0.000 0.696 63 A CB 2.236 20.750 19.000 -0.809 0.000 1.278 63 A HN 0.504 nan 8.150 nan 0.000 0.405 64 T N 1.271 115.900 114.554 0.125 0.000 2.823 64 T HA 0.373 4.722 4.350 -0.001 0.000 0.279 64 T C -0.700 174.342 174.700 0.570 0.000 0.998 64 T CA 0.067 62.365 62.100 0.330 0.000 0.994 64 T CB 0.627 69.630 68.868 0.224 0.000 0.960 64 T HN 0.466 nan 8.240 nan 0.000 0.448 65 Y N 3.117 123.636 120.300 0.365 0.000 2.632 65 Y HA 0.201 4.751 4.550 -0.000 0.000 0.336 65 Y C 0.168 176.160 175.900 0.153 0.000 1.237 65 Y CA -0.939 57.288 58.100 0.212 0.000 1.595 65 Y CB -0.012 38.449 38.460 0.000 0.000 1.508 65 Y HN 0.576 nan 8.280 nan 0.000 0.480 66 D N 3.828 124.499 120.400 0.452 0.000 2.365 66 D HA 0.056 4.695 4.640 -0.001 0.000 0.237 66 D C 0.940 177.401 176.300 0.269 0.000 1.190 66 D CA -0.155 54.009 54.000 0.272 0.000 0.867 66 D CB 1.220 42.122 40.800 0.171 0.000 1.050 66 D HN 0.383 nan 8.370 nan 0.000 0.491 67 K N 2.757 123.282 120.400 0.208 0.000 2.103 67 K HA 0.047 4.366 4.320 -0.001 0.000 0.204 67 K C 1.912 178.554 176.600 0.070 0.000 1.052 67 K CA 1.445 57.836 56.287 0.173 0.000 0.945 67 K CB -0.497 32.046 32.500 0.072 0.000 0.722 67 K HN 0.464 nan 8.250 nan 0.000 0.443 68 G N -1.010 107.822 108.800 0.053 0.000 2.432 68 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.219 68 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.219 68 G C 1.118 176.024 174.900 0.010 0.000 1.135 68 G CA 1.407 46.524 45.100 0.028 0.000 0.767 68 G HN 0.436 nan 8.290 nan 0.000 0.550 69 T N 0.592 115.152 114.554 0.010 0.000 3.054 69 T HA 0.164 4.513 4.350 -0.001 0.000 0.255 69 T C 1.328 175.949 174.700 -0.131 0.000 1.035 69 T CA 0.897 62.989 62.100 -0.014 0.000 0.941 69 T CB -0.031 68.865 68.868 0.048 0.000 1.026 69 T HN 0.751 nan 8.240 nan 0.000 0.533 70 T N 1.395 115.816 114.554 -0.220 0.000 3.708 70 T HA -0.203 4.146 4.350 -0.001 0.000 0.375 70 T C 0.028 174.307 174.700 -0.702 0.000 0.763 70 T CA 0.470 62.121 62.100 -0.748 0.000 1.915 70 T CB -2.583 65.789 68.868 -0.827 0.000 1.783 70 T HN 0.647 nan 8.240 nan 0.000 0.734 71 S N -0.099 115.443 115.700 -0.263 0.000 2.599 71 S HA 0.795 5.264 4.470 -0.001 0.000 0.294 71 S C -0.707 173.874 174.600 -0.031 0.000 1.094 71 S CA -1.107 56.950 58.200 -0.238 0.000 0.931 71 S CB 2.224 65.158 63.200 -0.443 0.000 1.093 71 S HN 0.784 nan 8.310 nan 0.000 0.488 72 F N 1.555 121.319 119.950 -0.310 0.000 2.514 72 F HA 0.270 4.797 4.527 -0.000 0.000 0.374 72 F C -0.213 175.688 175.800 0.169 0.000 1.532 72 F CA -0.739 57.224 58.000 -0.061 0.000 1.082 72 F CB 0.312 39.279 39.000 -0.055 0.000 1.610 72 F HN 0.705 nan 8.300 nan 0.000 0.531 73 H N 1.776 120.937 119.070 0.151 0.000 2.897 73 H HA 0.122 4.678 4.556 -0.000 0.000 0.347 73 H C -0.292 174.867 175.328 -0.283 0.000 1.068 73 H CA 0.057 56.048 56.048 -0.095 0.000 1.426 73 H CB 1.485 31.080 29.762 -0.278 0.000 1.410 73 H HN 0.349 nan 8.280 nan 0.000 0.597 74 L N 2.756 123.721 121.223 -0.431 0.000 2.289 74 L HA 0.245 4.585 4.340 -0.001 0.000 0.285 74 L C -0.226 176.320 176.870 -0.540 0.000 1.049 74 L CA -0.053 54.321 54.840 -0.777 0.000 0.804 74 L CB 0.863 41.980 42.059 -1.571 0.000 1.195 74 L HN 0.575 nan 8.230 nan 0.000 0.428 75 Q N 3.540 123.111 119.800 -0.382 0.000 2.394 75 Q HA 0.618 4.957 4.340 -0.001 0.000 0.273 75 Q C -1.383 174.317 176.000 -0.499 0.000 1.089 75 Q CA -1.033 54.544 55.803 -0.375 0.000 0.812 75 Q CB 2.572 31.233 28.738 -0.128 0.000 1.353 75 Q HN 0.448 nan 8.270 nan 0.000 0.438 76 K N -0.106 119.840 120.400 -0.757 0.000 2.525 76 K HA 0.311 4.631 4.320 -0.001 0.000 0.254 76 K C -0.122 176.026 176.600 -0.752 0.000 0.934 76 K CA -0.210 55.612 56.287 -0.775 0.000 0.802 76 K CB 1.369 33.276 32.500 -0.987 0.000 1.295 76 K HN 0.643 nan 8.250 nan 0.000 0.433 77 T N -1.321 112.994 114.554 -0.398 0.000 2.904 77 T HA 0.034 4.383 4.350 -0.001 0.000 0.243 77 T C 0.756 175.404 174.700 -0.086 0.000 1.024 77 T CA 0.725 62.771 62.100 -0.090 0.000 1.158 77 T CB -0.286 68.616 68.868 0.056 0.000 0.867 77 T HN 0.493 nan 8.240 nan 0.000 0.429 78 S N 2.209 117.825 115.700 -0.141 0.000 2.891 78 S HA 0.502 4.972 4.470 -0.001 0.000 0.186 78 S C -0.180 174.326 174.600 -0.157 0.000 1.401 78 S CA -0.822 57.315 58.200 -0.106 0.000 1.035 78 S CB 0.156 63.313 63.200 -0.071 0.000 1.293 78 S HN 0.403 nan 8.310 nan 0.000 0.493 79 V N 3.040 122.846 119.914 -0.180 0.000 2.434 79 V HA 0.157 4.277 4.120 -0.001 0.000 0.281 79 V C 0.251 176.299 176.094 -0.076 0.000 1.005 79 V CA 0.446 62.640 62.300 -0.176 0.000 1.089 79 V CB 0.295 32.018 31.823 -0.167 0.000 0.978 79 V HN 0.860 nan 8.190 nan 0.000 0.474 80 Q N 3.854 123.626 119.800 -0.046 0.000 2.318 80 Q HA 0.219 4.559 4.340 -0.001 0.000 0.222 80 Q C 1.375 177.391 176.000 0.026 0.000 1.003 80 Q CA 0.718 56.517 55.803 -0.006 0.000 0.936 80 Q CB 0.858 29.600 28.738 0.008 0.000 1.204 80 Q HN 0.887 nan 8.270 nan 0.000 0.524 81 E N 0.509 120.720 120.200 0.020 0.000 2.347 81 E HA -0.128 4.222 4.350 -0.001 0.000 0.196 81 E C 1.057 177.693 176.600 0.060 0.000 1.008 81 E CA 0.865 57.283 56.400 0.030 0.000 0.852 81 E CB -0.195 29.506 29.700 0.002 0.000 0.783 81 E HN 0.651 nan 8.360 nan 0.000 0.505 82 I N 2.206 122.813 120.570 0.062 0.000 2.394 82 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 82 I C 1.184 177.415 176.117 0.190 0.000 1.136 82 I CA 0.997 62.342 61.300 0.075 0.000 1.425 82 I CB -0.312 37.714 38.000 0.045 0.000 1.079 82 I HN 0.002 nan 8.210 nan 0.000 0.425 83 D N 1.245 121.792 120.400 0.245 0.000 2.379 83 D HA -0.013 4.626 4.640 -0.001 0.000 0.243 83 D C 0.507 177.047 176.300 0.401 0.000 1.088 83 D CA 0.447 54.696 54.000 0.416 0.000 0.925 83 D CB -0.115 40.935 40.800 0.417 0.000 0.888 83 D HN 0.165 nan 8.370 nan 0.000 0.529 84 S N 0.442 116.308 115.700 0.276 0.000 2.488 84 S HA 0.499 4.968 4.470 -0.001 0.000 0.278 84 S C 0.383 175.108 174.600 0.209 0.000 1.259 84 S CA -0.364 57.965 58.200 0.215 0.000 1.061 84 S CB 1.222 64.502 63.200 0.134 0.000 0.910 84 S HN 0.385 nan 8.310 nan 0.000 0.491 85 A N 3.221 126.098 122.820 0.094 0.000 2.428 85 A HA 0.627 4.947 4.320 -0.001 0.000 0.304 85 A C -1.552 175.862 177.584 -0.284 0.000 1.085 85 A CA -0.753 51.188 52.037 -0.159 0.000 0.605 85 A CB 0.473 19.158 19.000 -0.525 0.000 1.393 85 A HN 0.537 nan 8.150 nan 0.000 0.541 86 V N 0.529 120.174 119.914 -0.448 0.000 2.394 86 V HA 0.532 4.652 4.120 -0.001 0.000 0.282 86 V C -1.264 174.434 176.094 -0.660 0.000 1.031 86 V CA -0.239 61.806 62.300 -0.425 0.000 0.881 86 V CB 0.681 32.264 31.823 -0.400 0.000 0.982 86 V HN 0.632 nan 8.190 nan 0.000 0.451 87 Y N 3.748 123.910 120.300 -0.230 0.000 2.331 87 Y HA 0.570 5.120 4.550 -0.001 0.000 0.338 87 Y C -0.338 175.625 175.900 0.105 0.000 0.976 87 Y CA -0.518 57.575 58.100 -0.012 0.000 1.137 87 Y CB 1.327 39.796 38.460 0.016 0.000 1.172 87 Y HN 0.545 nan 8.280 nan 0.000 0.478 88 Y N 1.950 122.542 120.300 0.486 0.000 2.341 88 Y HA 0.441 4.991 4.550 -0.001 0.000 0.337 88 Y C -0.077 175.903 175.900 0.135 0.000 1.014 88 Y CA -0.831 57.486 58.100 0.362 0.000 1.111 88 Y CB 1.457 40.147 38.460 0.382 0.000 1.194 88 Y HN 0.582 nan 8.280 nan 0.000 0.462 89 c N 3.874 122.417 118.600 -0.096 0.000 2.319 89 c HA 0.928 5.497 4.570 -0.001 0.000 0.335 89 c C -0.213 173.722 174.090 -0.258 0.000 1.274 89 c CA -0.215 55.697 56.329 -0.694 0.000 1.806 89 c CB -1.166 40.819 42.510 -0.875 0.000 2.329 89 c HN 0.876 nan 8.230 nan 0.000 0.524 90 A N 4.029 126.685 122.820 -0.273 0.000 2.539 90 A HA 0.968 5.288 4.320 -0.001 0.000 0.296 90 A C -0.973 176.565 177.584 -0.075 0.000 1.073 90 A CA -0.066 51.756 52.037 -0.357 0.000 0.700 90 A CB 1.440 19.844 19.000 -0.993 0.000 1.296 90 A HN 1.927 nan 8.150 nan 0.000 0.405 91 A N 1.021 123.763 122.820 -0.130 0.000 2.449 91 A HA 0.803 5.123 4.320 -0.001 0.000 0.302 91 A C -1.111 176.449 177.584 -0.040 0.000 1.048 91 A CA -0.574 51.410 52.037 -0.088 0.000 0.708 91 A CB 1.461 20.304 19.000 -0.261 0.000 1.274 91 A HN 1.219 nan 8.150 nan 0.000 0.410 92 N N 0.270 118.995 118.700 0.043 0.000 2.558 92 N HA 0.319 5.059 4.740 -0.001 0.000 0.285 92 N C -0.252 175.223 175.510 -0.059 0.000 1.112 92 N CA 0.227 53.272 53.050 -0.008 0.000 0.857 92 N CB 1.678 40.231 38.487 0.109 0.000 1.376 92 N HN 0.562 nan 8.380 nan 0.000 0.526 93 S N 0.789 116.418 115.700 -0.118 0.000 2.602 93 S HA 0.546 5.015 4.470 -0.001 0.000 0.240 93 S C 0.617 175.167 174.600 -0.083 0.000 0.992 93 S CA -0.129 58.019 58.200 -0.087 0.000 0.971 93 S CB 0.152 63.293 63.200 -0.099 0.000 0.855 93 S HN 0.571 nan 8.310 nan 0.000 0.481 98 Y N 1.059 121.347 120.300 -0.020 0.000 2.545 98 Y HA 0.822 5.371 4.550 -0.000 0.000 0.348 98 Y C -0.748 175.109 175.900 -0.071 0.000 1.002 98 Y CA -1.496 56.579 58.100 -0.042 0.000 1.039 98 Y CB 1.336 39.774 38.460 -0.037 0.000 1.271 98 Y HN 0.012 nan 8.280 nan 0.000 0.467 99 Q N 3.759 123.612 119.800 0.088 0.000 2.288 99 Q HA 0.375 4.715 4.340 -0.001 0.000 0.258 99 Q C -0.682 175.291 176.000 -0.044 0.000 0.957 99 Q CA -0.437 55.285 55.803 -0.135 0.000 0.919 99 Q CB 1.241 29.689 28.738 -0.484 0.000 1.185 99 Q HN 0.606 nan 8.270 nan 0.000 0.408 100 R N 1.880 122.313 120.500 -0.112 0.000 2.486 100 R HA 0.464 4.803 4.340 -0.001 0.000 0.286 100 R C -0.767 175.385 176.300 -0.245 0.000 0.999 100 R CA -0.362 55.734 56.100 -0.008 0.000 0.993 100 R CB 0.871 31.194 30.300 0.037 0.000 1.084 100 R HN 0.431 nan 8.270 nan 0.000 0.487 101 F N -0.783 119.123 119.950 -0.073 0.000 2.541 101 F HA 0.487 5.014 4.527 -0.000 0.000 0.331 101 F C 1.218 177.006 175.800 -0.021 0.000 1.057 101 F CA -0.347 57.599 58.000 -0.090 0.000 0.975 101 F CB 1.390 40.249 39.000 -0.234 0.000 1.246 101 F HN 0.529 nan 8.300 nan 0.000 0.484 102 G N -0.242 108.695 108.800 0.228 0.000 2.532 102 G HA2 0.392 4.352 3.960 -0.001 0.000 0.291 102 G HA3 0.392 4.352 3.960 -0.001 0.000 0.291 102 G C 0.503 175.562 174.900 0.266 0.000 1.349 102 G CA -0.258 44.953 45.100 0.186 0.000 1.038 102 G HN 0.606 nan 8.290 nan 0.000 0.518 103 T N -0.465 114.215 114.554 0.210 0.000 2.674 103 T HA 0.338 4.688 4.350 -0.001 0.000 0.265 103 T C 1.179 176.062 174.700 0.306 0.000 1.039 103 T CA 1.394 63.620 62.100 0.209 0.000 1.150 103 T CB -0.614 68.334 68.868 0.135 0.000 0.864 103 T HN 1.956 nan 8.240 nan 0.000 0.427 104 G N -0.302 108.629 108.800 0.218 0.000 2.402 104 G HA2 0.325 4.285 3.960 -0.001 0.000 0.666 104 G HA3 0.325 4.285 3.960 -0.001 0.000 0.666 104 G C -1.017 173.873 174.900 -0.017 0.000 1.402 104 G CA -0.774 44.313 45.100 -0.022 0.000 0.920 104 G HN 0.291 nan 8.290 nan 0.000 0.651 105 T N 1.364 115.883 114.554 -0.058 0.000 2.937 105 T HA 0.518 4.867 4.350 -0.001 0.000 0.297 105 T C -0.175 174.534 174.700 0.016 0.000 0.991 105 T CA -0.680 61.442 62.100 0.037 0.000 0.990 105 T CB 1.832 70.780 68.868 0.134 0.000 0.991 105 T HN 0.653 nan 8.240 nan 0.000 0.440 106 K N 3.168 123.575 120.400 0.012 0.000 2.227 106 K HA 0.526 4.846 4.320 -0.001 0.000 0.280 106 K C -1.028 175.615 176.600 0.071 0.000 1.041 106 K CA -0.768 55.528 56.287 0.016 0.000 0.905 106 K CB 0.719 33.221 32.500 0.003 0.000 1.068 106 K HN 0.393 nan 8.250 nan 0.000 0.470 107 L N 4.049 125.343 121.223 0.117 0.000 2.305 107 L HA 0.312 4.652 4.340 -0.001 0.000 0.284 107 L C -1.196 175.740 176.870 0.110 0.000 1.013 107 L CA -0.186 54.736 54.840 0.137 0.000 0.819 107 L CB 1.568 43.775 42.059 0.248 0.000 1.227 107 L HN 0.548 nan 8.230 nan 0.000 0.417 108 Q N 3.735 123.582 119.800 0.079 0.000 2.381 108 Q HA 0.496 4.836 4.340 -0.001 0.000 0.263 108 Q C -1.632 174.402 176.000 0.057 0.000 1.030 108 Q CA -0.320 55.523 55.803 0.067 0.000 0.772 108 Q CB 1.609 30.380 28.738 0.055 0.000 1.232 108 Q HN 0.514 nan 8.270 nan 0.000 0.476 109 V N 5.413 125.362 119.914 0.059 0.000 2.304 109 V HA 0.305 4.424 4.120 -0.001 0.000 0.269 109 V C 0.000 176.108 176.094 0.023 0.000 1.036 109 V CA -0.847 61.477 62.300 0.040 0.000 0.840 109 V CB 0.842 32.693 31.823 0.046 0.000 1.036 109 V HN 0.643 nan 8.190 nan 0.000 0.466 110 V N 4.608 124.531 119.914 0.014 0.000 2.637 110 V HA 0.446 4.566 4.120 -0.001 0.000 0.296 110 V C -2.157 173.923 176.094 -0.023 0.000 1.046 110 V CA -1.745 60.553 62.300 -0.003 0.000 1.066 110 V CB 0.482 32.308 31.823 0.005 0.000 0.968 110 V HN 0.586 nan 8.190 nan 0.000 0.483 111 P HA 0.217 nan 4.420 nan 0.000 0.273 111 P C -0.674 176.583 177.300 -0.071 0.000 1.250 111 P CA -0.331 62.729 63.100 -0.067 0.000 0.793 111 P CB 0.375 32.015 31.700 -0.101 0.000 1.011 112 N N 1.494 120.151 118.700 -0.071 0.000 2.439 112 N HA 0.200 4.940 4.740 -0.001 0.000 0.249 112 N C -0.491 174.966 175.510 -0.089 0.000 1.003 112 N CA -0.288 52.724 53.050 -0.063 0.000 0.942 112 N CB 0.368 38.830 38.487 -0.041 0.000 1.115 112 N HN 0.252 nan 8.380 nan 0.000 0.505 113 I N 2.541 123.056 120.570 -0.093 0.000 2.421 113 I HA -0.026 4.144 4.170 -0.001 0.000 0.291 113 I C 1.831 177.911 176.117 -0.062 0.000 1.089 113 I CA 0.416 61.649 61.300 -0.113 0.000 1.354 113 I CB 0.900 38.831 38.000 -0.114 0.000 1.413 113 I HN 0.553 nan 8.210 nan 0.000 0.513 114 Q N 6.458 126.224 119.800 -0.057 0.000 2.079 114 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 114 Q C -0.288 175.717 176.000 0.008 0.000 0.974 114 Q CA 1.439 57.234 55.803 -0.014 0.000 0.840 114 Q CB 0.328 29.068 28.738 0.003 0.000 0.898 114 Q HN 0.840 nan 8.270 nan 0.000 0.430 115 N N 0.028 118.740 118.700 0.019 0.000 2.581 115 N HA 0.369 5.108 4.740 -0.001 0.000 0.279 115 N C -2.852 172.684 175.510 0.043 0.000 1.124 115 N CA -1.431 51.644 53.050 0.041 0.000 0.833 115 N CB 1.500 40.026 38.487 0.065 0.000 1.338 115 N HN -0.108 nan 8.380 nan 0.000 0.533 116 P HA 0.122 nan 4.420 nan 0.000 0.273 116 P C -0.473 176.870 177.300 0.071 0.000 1.248 116 P CA 0.301 63.428 63.100 0.045 0.000 0.817 116 P CB 0.386 32.123 31.700 0.061 0.000 0.995 117 D N -2.212 118.243 120.400 0.092 0.000 4.407 117 D HA 0.061 4.701 4.640 -0.001 0.000 0.224 117 D C -2.733 173.657 176.300 0.151 0.000 1.474 117 D CA -0.671 53.397 54.000 0.113 0.000 0.954 117 D CB -0.619 40.251 40.800 0.116 0.000 1.323 117 D HN 0.084 nan 8.370 nan 0.000 0.911 118 P HA 0.356 nan 4.420 nan 0.000 0.260 118 P C -0.583 176.828 177.300 0.186 0.000 1.185 118 P CA 0.242 63.496 63.100 0.256 0.000 0.763 118 P CB 1.013 32.873 31.700 0.266 0.000 0.776 119 A N 3.440 126.337 122.820 0.128 0.000 2.587 119 A HA 0.658 4.978 4.320 -0.001 0.000 0.293 119 A C -1.232 176.128 177.584 -0.374 0.000 1.087 119 A CA -0.597 51.342 52.037 -0.163 0.000 0.692 119 A CB 1.831 20.715 19.000 -0.195 0.000 1.291 119 A HN 0.256 nan 8.150 nan 0.000 0.407 120 V N 2.300 121.770 119.914 -0.740 0.000 2.501 120 V HA 0.361 4.481 4.120 -0.001 0.000 0.277 120 V C -1.206 174.588 176.094 -0.501 0.000 1.004 120 V CA -0.323 61.653 62.300 -0.540 0.000 0.862 120 V CB -0.023 31.398 31.823 -0.669 0.000 1.035 120 V HN 0.802 nan 8.190 nan 0.000 0.448 121 Y N 1.572 121.899 120.300 0.045 0.000 2.453 121 Y HA 0.684 5.234 4.550 -0.001 0.000 0.344 121 Y C 0.583 176.529 175.900 0.076 0.000 1.323 121 Y CA -0.837 57.295 58.100 0.054 0.000 1.526 121 Y CB 0.636 39.156 38.460 0.100 0.000 1.603 121 Y HN 0.528 nan 8.280 nan 0.000 0.563 122 Q N 0.025 119.988 119.800 0.272 0.000 2.456 122 Q HA 0.709 5.049 4.340 -0.001 0.000 0.283 122 Q C -2.340 173.759 176.000 0.165 0.000 1.084 122 Q CA -0.842 55.074 55.803 0.189 0.000 0.801 122 Q CB 2.033 30.852 28.738 0.134 0.000 1.434 122 Q HN 0.602 nan 8.270 nan 0.000 0.419 123 L N 1.380 122.689 121.223 0.144 0.000 2.455 123 L HA 0.585 4.924 4.340 -0.001 0.000 0.264 123 L C -1.057 175.865 176.870 0.086 0.000 0.968 123 L CA -0.362 54.543 54.840 0.108 0.000 0.827 123 L CB 2.295 44.420 42.059 0.110 0.000 1.317 123 L HN 0.555 nan 8.230 nan 0.000 0.407 124 R N 1.310 121.848 120.500 0.062 0.000 2.387 124 R HA 0.445 4.785 4.340 -0.001 0.000 0.314 124 R C -0.956 175.362 176.300 0.031 0.000 0.958 124 R CA -0.966 55.163 56.100 0.047 0.000 0.846 124 R CB 1.398 31.723 30.300 0.042 0.000 1.147 124 R HN 0.707 nan 8.270 nan 0.000 0.447 125 D N 1.182 121.594 120.400 0.019 0.000 2.361 125 D HA -0.023 4.617 4.640 -0.001 0.000 0.239 125 D C 0.111 176.413 176.300 0.005 0.000 1.200 125 D CA -0.267 53.736 54.000 0.005 0.000 0.915 125 D CB 0.776 41.569 40.800 -0.013 0.000 1.170 125 D HN 0.226 nan 8.370 nan 0.000 0.444 126 S N -0.620 115.079 115.700 -0.000 0.000 2.562 126 S HA -0.069 4.401 4.470 -0.001 0.000 0.221 126 S C 1.438 176.036 174.600 -0.003 0.000 0.975 126 S CA 0.161 58.361 58.200 -0.000 0.000 0.918 126 S CB -0.097 63.103 63.200 -0.001 0.000 0.772 126 S HN 0.571 nan 8.310 nan 0.000 0.531 127 K N 1.542 121.937 120.400 -0.008 0.000 1.979 127 K HA 0.016 4.336 4.320 -0.001 0.000 0.213 127 K C 1.313 177.910 176.600 -0.005 0.000 1.036 127 K CA 1.290 57.571 56.287 -0.010 0.000 0.954 127 K CB -0.091 32.398 32.500 -0.018 0.000 0.743 127 K HN 0.222 nan 8.250 nan 0.000 0.443 128 S N -1.396 114.302 115.700 -0.003 0.000 4.213 128 S HA 0.166 4.636 4.470 -0.001 0.000 0.205 128 S C 0.909 175.513 174.600 0.008 0.000 1.008 128 S CA -0.140 58.061 58.200 0.002 0.000 1.742 128 S CB 1.004 64.206 63.200 0.003 0.000 0.754 128 S HN 0.460 nan 8.310 nan 0.000 0.715 129 S N -0.605 115.103 115.700 0.014 0.000 1.972 129 S HA 0.046 4.515 4.470 -0.001 0.000 0.236 129 S C -0.162 174.455 174.600 0.028 0.000 0.881 129 S CA 0.427 58.640 58.200 0.021 0.000 1.563 129 S CB -0.899 62.312 63.200 0.019 0.000 1.099 129 S HN 0.448 nan 8.310 nan 0.000 0.505 130 D N 1.421 121.836 120.400 0.026 0.000 2.277 130 D HA 0.127 4.767 4.640 -0.001 0.000 0.208 130 D C 0.764 177.089 176.300 0.042 0.000 0.962 130 D CA 0.624 54.644 54.000 0.033 0.000 0.865 130 D CB 0.060 40.877 40.800 0.027 0.000 0.939 130 D HN 0.095 nan 8.370 nan 0.000 0.510 131 K N 1.086 121.505 120.400 0.032 0.000 2.262 131 K HA 0.350 4.670 4.320 -0.001 0.000 0.282 131 K C -0.419 176.209 176.600 0.047 0.000 1.066 131 K CA -0.427 55.880 56.287 0.033 0.000 0.901 131 K CB 0.656 33.157 32.500 0.002 0.000 1.089 131 K HN 0.112 nan 8.250 nan 0.000 0.476 132 S N 1.447 117.198 115.700 0.084 0.000 2.823 132 S HA 0.815 5.285 4.470 -0.001 0.000 0.316 132 S C -0.810 173.883 174.600 0.155 0.000 1.116 132 S CA -0.826 57.440 58.200 0.110 0.000 0.911 132 S CB 1.521 64.798 63.200 0.128 0.000 1.276 132 S HN 0.199 nan 8.310 nan 0.000 0.565 133 V N -0.022 120.006 119.914 0.190 0.000 2.924 133 V HA 0.379 4.499 4.120 -0.001 0.000 0.300 133 V C -1.116 175.144 176.094 0.276 0.000 1.227 133 V CA -0.803 61.654 62.300 0.261 0.000 0.954 133 V CB 1.626 33.578 31.823 0.214 0.000 1.055 133 V HN 1.231 nan 8.190 nan 0.000 0.429 134 c N 5.208 124.011 118.600 0.339 0.000 2.330 134 c HA 0.667 5.237 4.570 -0.001 0.000 0.344 134 c C 0.033 174.349 174.090 0.376 0.000 1.273 134 c CA -0.556 55.959 56.329 0.311 0.000 1.879 134 c CB 0.674 43.352 42.510 0.280 0.000 2.376 134 c HN 0.685 nan 8.230 nan 0.000 0.534 135 L N 4.918 126.348 121.223 0.346 0.000 2.313 135 L HA 0.463 4.802 4.340 -0.001 0.000 0.273 135 L C -0.571 176.514 176.870 0.357 0.000 1.028 135 L CA -0.206 54.852 54.840 0.364 0.000 0.871 135 L CB -0.038 42.217 42.059 0.327 0.000 1.242 135 L HN 0.639 nan 8.230 nan 0.000 0.434 136 F N 4.770 124.814 119.950 0.157 0.000 2.464 136 F HA 0.497 5.023 4.527 -0.000 0.000 0.353 136 F C 0.199 176.092 175.800 0.154 0.000 1.191 136 F CA -0.021 57.930 58.000 -0.082 0.000 1.147 136 F CB 0.034 38.609 39.000 -0.707 0.000 1.294 136 F HN 0.563 nan 8.300 nan 0.000 0.583 137 T N 2.814 117.444 114.554 0.127 0.000 2.883 137 T HA 0.401 4.751 4.350 -0.001 0.000 0.284 137 T C 0.003 174.674 174.700 -0.048 0.000 1.041 137 T CA 0.202 62.297 62.100 -0.007 0.000 1.007 137 T CB 1.194 70.119 68.868 0.094 0.000 1.220 137 T HN 0.558 nan 8.240 nan 0.000 0.552 138 D N -1.036 119.228 120.400 -0.227 0.000 2.880 138 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 138 D C -0.071 176.098 176.300 -0.218 0.000 1.059 138 D CA 1.617 55.514 54.000 -0.171 0.000 1.019 138 D CB -1.909 38.929 40.800 0.065 0.000 1.112 138 D HN 0.565 nan 8.370 nan 0.000 0.424 139 F N 1.605 121.424 119.950 -0.218 0.000 2.595 139 F HA 0.222 4.748 4.527 -0.001 0.000 0.359 139 F C 1.097 176.828 175.800 -0.116 0.000 1.147 139 F CA -0.961 56.945 58.000 -0.157 0.000 1.341 139 F CB 0.351 39.162 39.000 -0.315 0.000 1.104 139 F HN -0.050 nan 8.300 nan 0.000 0.603 140 D N 1.356 121.819 120.400 0.106 0.000 2.400 140 D HA -0.049 4.591 4.640 -0.001 0.000 0.238 140 D C -0.439 175.903 176.300 0.070 0.000 1.157 140 D CA -0.364 53.654 54.000 0.030 0.000 0.889 140 D CB 1.025 41.862 40.800 0.062 0.000 1.199 140 D HN 0.558 nan 8.370 nan 0.000 0.436 141 S N 1.584 117.279 115.700 -0.007 0.000 3.517 141 S HA 0.044 4.514 4.470 -0.001 0.000 0.284 141 S C 0.409 175.041 174.600 0.054 0.000 1.260 141 S CA -0.171 58.040 58.200 0.018 0.000 0.975 141 S CB -0.098 63.080 63.200 -0.038 0.000 1.540 141 S HN 0.423 nan 8.310 nan 0.000 0.506 142 Q N -0.004 119.856 119.800 0.100 0.000 1.246 142 Q HA -0.023 4.316 4.340 -0.001 0.000 0.129 142 Q C 0.189 176.239 176.000 0.084 0.000 0.630 142 Q CA 0.386 56.234 55.803 0.076 0.000 0.603 142 Q CB -0.239 28.533 28.738 0.056 0.000 1.069 142 Q HN 0.708 nan 8.270 nan 0.000 0.324 143 T N 0.365 114.991 114.554 0.120 0.000 2.899 143 T HA 0.506 4.856 4.350 -0.001 0.000 0.295 143 T C 0.318 175.039 174.700 0.034 0.000 1.033 143 T CA -0.376 61.771 62.100 0.078 0.000 1.084 143 T CB 0.937 69.858 68.868 0.089 0.000 0.979 143 T HN -0.060 nan 8.240 nan 0.000 0.532 144 N N 1.646 120.351 118.700 0.009 0.000 2.444 144 N HA 0.322 5.062 4.740 -0.001 0.000 0.262 144 N C -0.966 174.534 175.510 -0.017 0.000 0.974 144 N CA -0.484 52.569 53.050 0.005 0.000 0.933 144 N CB 1.826 40.326 38.487 0.022 0.000 1.137 144 N HN 0.461 nan 8.380 nan 0.000 0.498 145 V N 2.228 122.124 119.914 -0.031 0.000 2.356 145 V HA 0.118 4.237 4.120 -0.001 0.000 0.258 145 V C 0.832 176.966 176.094 0.067 0.000 1.065 145 V CA -0.272 62.031 62.300 0.004 0.000 0.935 145 V CB 0.069 31.872 31.823 -0.033 0.000 1.061 145 V HN 0.537 nan 8.190 nan 0.000 0.484 146 S N 4.023 119.772 115.700 0.081 0.000 2.624 146 S HA 0.294 4.764 4.470 -0.001 0.000 0.263 146 S C 0.487 175.134 174.600 0.079 0.000 1.287 146 S CA -0.658 57.582 58.200 0.067 0.000 0.990 146 S CB 0.943 64.173 63.200 0.050 0.000 0.950 146 S HN 0.731 nan 8.310 nan 0.000 0.561 147 Q N 0.797 120.623 119.800 0.042 0.000 2.665 147 Q HA 0.289 4.628 4.340 -0.001 0.000 0.189 147 Q C 0.147 176.141 176.000 -0.011 0.000 1.118 147 Q CA -0.088 55.725 55.803 0.018 0.000 0.849 147 Q CB -0.245 28.499 28.738 0.009 0.000 3.715 147 Q HN 0.590 nan 8.270 nan 0.000 0.439 148 S N 0.566 116.242 115.700 -0.039 0.000 2.498 148 S HA 0.144 4.614 4.470 -0.001 0.000 0.324 148 S C 0.592 175.164 174.600 -0.047 0.000 1.071 148 S CA -0.497 57.662 58.200 -0.069 0.000 1.113 148 S CB 0.511 63.633 63.200 -0.130 0.000 0.976 148 S HN 0.385 nan 8.310 nan 0.000 0.462 149 K N 3.557 123.936 120.400 -0.035 0.000 2.362 149 K HA -0.081 4.238 4.320 -0.001 0.000 0.200 149 K C 0.756 177.337 176.600 -0.033 0.000 1.046 149 K CA 1.153 57.425 56.287 -0.025 0.000 0.952 149 K CB -0.154 32.336 32.500 -0.017 0.000 0.753 149 K HN 0.804 nan 8.250 nan 0.000 0.466 150 D N -1.255 119.115 120.400 -0.051 0.000 1.971 150 D HA -0.029 4.610 4.640 -0.001 0.000 0.300 150 D C 1.099 177.359 176.300 -0.067 0.000 1.091 150 D CA 1.754 55.719 54.000 -0.059 0.000 0.835 150 D CB 0.332 41.086 40.800 -0.076 0.000 1.002 150 D HN 0.025 nan 8.370 nan 0.000 0.343 151 S N -2.397 113.238 115.700 -0.108 0.000 1.687 151 S HA -0.057 4.413 4.470 -0.001 0.000 0.152 151 S C 0.418 174.895 174.600 -0.203 0.000 0.619 151 S CA 0.350 58.490 58.200 -0.100 0.000 1.520 151 S CB -0.928 62.242 63.200 -0.050 0.000 0.855 151 S HN 0.369 nan 8.310 nan 0.000 0.296 152 D N 1.694 121.943 120.400 -0.251 0.000 2.355 152 D HA 0.153 4.793 4.640 -0.001 0.000 0.218 152 D C 0.194 176.066 176.300 -0.714 0.000 1.004 152 D CA 0.650 54.425 54.000 -0.376 0.000 0.880 152 D CB 0.434 41.103 40.800 -0.217 0.000 0.911 152 D HN 0.302 nan 8.370 nan 0.000 0.528 153 V N 1.168 120.689 119.914 -0.654 0.000 2.612 153 V HA 0.268 4.388 4.120 -0.001 0.000 0.301 153 V C -0.739 174.858 176.094 -0.828 0.000 1.046 153 V CA -0.706 61.140 62.300 -0.756 0.000 0.946 153 V CB 1.387 32.969 31.823 -0.401 0.000 1.003 153 V HN -0.085 nan 8.190 nan 0.000 0.459 154 Y N 3.520 123.453 120.300 -0.612 0.000 2.391 154 Y HA 0.746 5.295 4.550 -0.000 0.000 0.341 154 Y C -0.134 175.313 175.900 -0.755 0.000 0.965 154 Y CA -1.347 56.310 58.100 -0.739 0.000 1.067 154 Y CB 1.661 39.428 38.460 -1.155 0.000 1.199 154 Y HN 0.404 nan 8.280 nan 0.000 0.450 155 I N 2.714 123.101 120.570 -0.305 0.000 2.534 155 I HA 0.349 4.519 4.170 -0.001 0.000 0.288 155 I C -0.255 175.817 176.117 -0.075 0.000 1.077 155 I CA -0.931 60.261 61.300 -0.181 0.000 1.051 155 I CB 2.450 40.407 38.000 -0.070 0.000 1.234 155 I HN 0.640 nan 8.210 nan 0.000 0.425 156 T N 0.758 115.312 114.554 0.000 0.000 2.913 156 T HA 0.325 4.675 4.350 -0.001 0.000 0.287 156 T C -0.027 174.741 174.700 0.113 0.000 1.008 156 T CA -0.776 61.361 62.100 0.062 0.000 1.067 156 T CB 1.248 70.190 68.868 0.122 0.000 0.996 156 T HN 0.376 nan 8.240 nan 0.000 0.513 157 D N 1.576 122.032 120.400 0.093 0.000 2.363 157 D HA 0.154 4.794 4.640 -0.001 0.000 0.240 157 D C 0.611 176.984 176.300 0.122 0.000 1.236 157 D CA -0.217 53.841 54.000 0.097 0.000 0.927 157 D CB 0.582 41.427 40.800 0.075 0.000 1.150 157 D HN 0.588 nan 8.370 nan 0.000 0.458 158 K N -0.245 120.234 120.400 0.131 0.000 2.552 158 K HA 0.058 4.378 4.320 -0.001 0.000 0.276 158 K C -0.280 176.396 176.600 0.126 0.000 0.960 158 K CA 0.281 56.681 56.287 0.188 0.000 0.961 158 K CB 0.285 32.907 32.500 0.203 0.000 0.902 158 K HN 0.272 nan 8.250 nan 0.000 0.515 159 C N 2.114 121.473 119.300 0.099 0.000 2.716 159 C HA 0.215 4.675 4.460 -0.001 0.000 0.366 159 C C -0.858 174.113 174.990 -0.032 0.000 1.073 159 C CA -0.748 58.295 59.018 0.042 0.000 1.260 159 C CB 0.928 28.706 27.740 0.064 0.000 1.755 159 C HN 0.547 nan 8.230 nan 0.000 0.475 160 V N 7.024 126.913 119.914 -0.042 0.000 2.353 160 V HA 0.262 4.381 4.120 -0.001 0.000 0.264 160 V C 0.330 176.380 176.094 -0.072 0.000 1.049 160 V CA -0.188 62.059 62.300 -0.089 0.000 0.896 160 V CB 0.914 32.691 31.823 -0.078 0.000 1.025 160 V HN 0.703 nan 8.190 nan 0.000 0.475 161 L N 4.834 126.002 121.223 -0.092 0.000 2.399 161 L HA 0.585 4.925 4.340 -0.001 0.000 0.266 161 L C -0.229 176.600 176.870 -0.068 0.000 1.114 161 L CA 0.467 55.274 54.840 -0.054 0.000 0.804 161 L CB 1.590 43.629 42.059 -0.033 0.000 1.146 161 L HN 0.712 nan 8.230 nan 0.000 0.451 162 D N 4.846 125.228 120.400 -0.030 0.000 2.616 162 D HA 0.184 4.824 4.640 -0.001 0.000 0.238 162 D C -0.966 175.343 176.300 0.016 0.000 1.354 162 D CA -0.373 53.611 54.000 -0.025 0.000 0.970 162 D CB 1.106 41.885 40.800 -0.035 0.000 1.369 162 D HN 0.498 nan 8.370 nan 0.000 0.585 163 M N 4.285 123.919 119.600 0.057 0.000 2.725 163 M HA 0.220 4.699 4.480 -0.001 0.000 0.322 163 M C 1.624 177.959 176.300 0.058 0.000 1.393 163 M CA -0.353 54.992 55.300 0.075 0.000 1.452 163 M CB 1.029 33.709 32.600 0.132 0.000 1.242 163 M HN 0.321 nan 8.290 nan 0.000 0.487 164 R N 1.217 121.735 120.500 0.030 0.000 2.171 164 R HA -0.149 4.191 4.340 -0.001 0.000 0.226 164 R C 1.340 177.655 176.300 0.025 0.000 1.113 164 R CA 1.954 58.066 56.100 0.021 0.000 0.887 164 R CB -0.303 30.003 30.300 0.009 0.000 0.830 164 R HN 0.532 nan 8.270 nan 0.000 0.432 165 S N -0.715 114.996 115.700 0.019 0.000 3.844 165 S HA 0.043 4.513 4.470 -0.001 0.000 0.193 165 S C 0.460 175.071 174.600 0.018 0.000 1.255 165 S CA 0.253 58.462 58.200 0.014 0.000 1.028 165 S CB -0.177 63.027 63.200 0.008 0.000 1.436 165 S HN 0.435 nan 8.310 nan 0.000 0.442 166 M N 1.101 120.721 119.600 0.033 0.000 1.840 166 M HA 0.182 4.662 4.480 -0.001 0.000 0.403 166 M C -0.605 175.739 176.300 0.074 0.000 0.850 166 M CA 0.550 55.872 55.300 0.038 0.000 1.179 166 M CB 0.543 33.167 32.600 0.040 0.000 2.406 166 M HN 0.291 nan 8.290 nan 0.000 0.871 167 D N 1.421 121.870 120.400 0.082 0.000 3.357 167 D HA -0.228 4.412 4.640 -0.001 0.000 0.238 167 D C -1.400 175.024 176.300 0.205 0.000 1.126 167 D CA 0.933 54.990 54.000 0.095 0.000 0.984 167 D CB -0.991 39.850 40.800 0.068 0.000 0.925 167 D HN 0.297 nan 8.370 nan 0.000 0.414 168 F N 1.899 121.834 119.950 -0.025 0.000 2.749 168 F HA 0.393 4.920 4.527 -0.000 0.000 0.339 168 F C -1.083 174.694 175.800 -0.039 0.000 1.211 168 F CA -0.681 57.300 58.000 -0.031 0.000 1.099 168 F CB 1.073 40.055 39.000 -0.030 0.000 1.359 168 F HN -0.019 nan 8.300 nan 0.000 0.549 169 K N 3.703 123.745 120.400 -0.597 0.000 2.221 169 K HA 0.840 5.160 4.320 -0.001 0.000 0.258 169 K C -1.143 175.044 176.600 -0.689 0.000 0.944 169 K CA -0.877 55.134 56.287 -0.459 0.000 0.823 169 K CB 2.147 34.477 32.500 -0.283 0.000 1.113 169 K HN 0.569 nan 8.250 nan 0.000 0.431 170 S N 1.348 116.778 115.700 -0.450 0.000 2.562 170 S HA 0.345 4.815 4.470 -0.001 0.000 0.274 170 S C -0.507 173.876 174.600 -0.362 0.000 1.160 170 S CA -1.181 56.765 58.200 -0.423 0.000 0.933 170 S CB 0.956 63.977 63.200 -0.298 0.000 1.100 170 S HN 0.488 nan 8.310 nan 0.000 0.468 171 N N 1.869 120.239 118.700 -0.549 0.000 2.250 171 N HA 0.542 5.282 4.740 -0.001 0.000 0.256 171 N C 0.429 175.610 175.510 -0.548 0.000 1.302 171 N CA 0.651 53.287 53.050 -0.691 0.000 0.894 171 N CB 0.276 37.899 38.487 -1.439 0.000 1.067 171 N HN 1.114 nan 8.380 nan 0.000 0.487 172 S N -2.773 112.686 115.700 -0.400 0.000 2.683 172 S HA 0.623 5.093 4.470 -0.001 0.000 0.264 172 S C -2.078 172.677 174.600 0.259 0.000 1.066 172 S CA -0.424 57.778 58.200 0.002 0.000 0.846 172 S CB 0.683 63.899 63.200 0.027 0.000 1.114 172 S HN 0.956 nan 8.310 nan 0.000 0.476 173 A N 0.660 123.621 122.820 0.234 0.000 1.957 173 A HA 0.533 4.853 4.320 -0.001 0.000 0.286 173 A C -0.930 176.889 177.584 0.390 0.000 0.993 173 A CA -0.279 51.918 52.037 0.268 0.000 0.961 173 A CB -0.105 19.001 19.000 0.177 0.000 1.207 173 A HN 1.561 nan 8.150 nan 0.000 0.340 174 V N 1.094 121.220 119.914 0.354 0.000 2.834 174 V HA 0.804 4.924 4.120 -0.001 0.000 0.301 174 V C 0.805 177.118 176.094 0.365 0.000 1.066 174 V CA 0.575 63.120 62.300 0.408 0.000 1.052 174 V CB 1.538 33.603 31.823 0.404 0.000 1.021 174 V HN 1.852 nan 8.190 nan 0.000 0.480 175 A N 3.551 126.583 122.820 0.353 0.000 2.549 175 A HA 0.930 5.250 4.320 -0.001 0.000 0.297 175 A C -1.408 176.308 177.584 0.220 0.000 1.061 175 A CA -0.602 51.474 52.037 0.065 0.000 0.690 175 A CB 1.599 20.482 19.000 -0.196 0.000 1.287 175 A HN 1.369 nan 8.150 nan 0.000 0.402 176 W N 0.055 121.314 121.300 -0.069 0.000 2.874 176 W HA 0.825 5.485 4.660 -0.001 0.000 0.403 176 W C -0.847 175.284 176.519 -0.646 0.000 1.144 176 W CA -0.385 56.813 57.345 -0.245 0.000 1.175 176 W CB 0.743 30.183 29.460 -0.034 0.000 1.483 176 W HN 1.441 nan 8.180 nan 0.000 0.591 177 S N -0.185 115.353 115.700 -0.270 0.000 2.583 177 S HA 0.143 4.613 4.470 -0.001 0.000 0.294 177 S C -0.147 174.384 174.600 -0.115 0.000 1.121 177 S CA -0.085 57.862 58.200 -0.421 0.000 0.910 177 S CB 0.235 62.842 63.200 -0.987 0.000 1.102 177 S HN 0.874 nan 8.310 nan 0.000 0.451 178 N N 3.563 122.262 118.700 -0.000 0.000 2.512 178 N HA -0.044 4.696 4.740 -0.001 0.000 0.183 178 N C 0.431 175.936 175.510 -0.009 0.000 1.073 178 N CA 0.343 53.414 53.050 0.035 0.000 0.911 178 N CB -0.082 38.453 38.487 0.081 0.000 0.964 178 N HN 0.566 nan 8.380 nan 0.000 0.447 179 K N 0.819 121.179 120.400 -0.066 0.000 2.436 179 K HA -0.001 4.319 4.320 -0.001 0.000 0.282 179 K C 0.927 177.544 176.600 0.027 0.000 1.044 179 K CA -0.015 56.254 56.287 -0.031 0.000 1.028 179 K CB 0.512 32.977 32.500 -0.059 0.000 0.919 179 K HN 0.116 nan 8.250 nan 0.000 0.474 180 S N 3.368 119.090 115.700 0.037 0.000 2.380 180 S HA -0.250 4.220 4.470 -0.001 0.000 0.229 180 S C 0.369 175.022 174.600 0.088 0.000 1.050 180 S CA 1.853 60.086 58.200 0.055 0.000 1.100 180 S CB -0.191 63.032 63.200 0.038 0.000 0.984 180 S HN 0.822 nan 8.310 nan 0.000 0.434 181 D N -0.049 120.401 120.400 0.083 0.000 2.393 181 D HA 0.371 5.011 4.640 -0.001 0.000 0.232 181 D C -1.049 175.358 176.300 0.179 0.000 1.192 181 D CA -0.110 53.947 54.000 0.095 0.000 0.882 181 D CB -0.116 40.716 40.800 0.053 0.000 1.038 181 D HN 0.248 nan 8.370 nan 0.000 0.499 182 F N 3.479 123.424 119.950 -0.009 0.000 2.991 182 F HA 0.530 5.057 4.527 -0.001 0.000 0.355 182 F C -1.283 174.514 175.800 -0.005 0.000 1.262 182 F CA -0.685 57.304 58.000 -0.019 0.000 1.127 182 F CB 0.736 39.724 39.000 -0.020 0.000 1.447 182 F HN 0.352 nan 8.300 nan 0.000 0.584 183 A N 3.276 125.800 122.820 -0.494 0.000 2.294 183 A HA 0.472 4.792 4.320 -0.001 0.000 0.330 183 A C 0.484 177.697 177.584 -0.618 0.000 1.133 183 A CA -0.547 51.253 52.037 -0.394 0.000 0.836 183 A CB 0.715 19.593 19.000 -0.204 0.000 1.190 183 A HN 0.989 nan 8.150 nan 0.000 0.492 184 c N 1.015 119.425 118.600 -0.317 0.000 2.525 184 c HA 0.234 4.804 4.570 -0.001 0.000 0.279 184 c C 2.201 176.231 174.090 -0.101 0.000 1.437 184 c CA 0.818 57.010 56.329 -0.228 0.000 1.704 184 c CB -1.947 40.519 42.510 -0.074 0.000 1.672 184 c HN 0.833 nan 8.230 nan 0.000 0.582 185 A N 0.637 123.401 122.820 -0.094 0.000 2.308 185 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 185 A C 1.540 179.097 177.584 -0.045 0.000 1.216 185 A CA 0.481 52.554 52.037 0.060 0.000 0.864 185 A CB -0.131 18.873 19.000 0.007 0.000 0.902 185 A HN 0.620 nan 8.150 nan 0.000 0.499 186 N N -0.342 118.237 118.700 -0.202 0.000 2.210 186 N HA 0.119 4.859 4.740 -0.001 0.000 0.203 186 N C 1.620 176.999 175.510 -0.217 0.000 1.175 186 N CA 0.848 53.786 53.050 -0.186 0.000 0.894 186 N CB 0.052 38.418 38.487 -0.202 0.000 1.041 186 N HN 0.323 nan 8.380 nan 0.000 0.506 187 A N 0.753 123.346 122.820 -0.378 0.000 1.986 187 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 187 A C 0.412 177.525 177.584 -0.785 0.000 1.171 187 A CA 1.286 53.029 52.037 -0.489 0.000 0.640 187 A CB -0.493 18.156 19.000 -0.584 0.000 0.811 187 A HN 0.235 nan 8.150 nan 0.000 0.451 188 F N -1.020 118.884 119.950 -0.077 0.000 2.576 188 F HA 0.284 4.810 4.527 -0.001 0.000 0.365 188 F C 0.877 176.618 175.800 -0.098 0.000 1.506 188 F CA -0.820 57.116 58.000 -0.107 0.000 1.113 188 F CB -0.353 38.503 39.000 -0.240 0.000 1.293 188 F HN 0.091 nan 8.300 nan 0.000 0.540 189 N N 1.336 120.054 118.700 0.031 0.000 2.062 189 N HA -0.202 4.537 4.740 -0.001 0.000 0.191 189 N C 1.303 176.820 175.510 0.013 0.000 1.042 189 N CA 1.482 54.537 53.050 0.009 0.000 0.845 189 N CB -0.147 38.329 38.487 -0.020 0.000 1.024 189 N HN 0.538 nan 8.380 nan 0.000 0.424 190 N N -0.019 118.688 118.700 0.012 0.000 2.413 190 N HA 0.032 4.771 4.740 -0.001 0.000 0.207 190 N C -0.934 174.592 175.510 0.026 0.000 1.206 190 N CA -0.181 52.875 53.050 0.011 0.000 0.832 190 N CB 0.387 38.877 38.487 0.004 0.000 1.037 190 N HN -0.081 nan 8.380 nan 0.000 0.467 191 S N 1.144 116.869 115.700 0.043 0.000 2.461 191 S HA 0.291 4.761 4.470 -0.001 0.000 0.322 191 S C 0.000 174.600 174.600 -0.001 0.000 1.063 191 S CA -0.718 57.509 58.200 0.044 0.000 1.120 191 S CB 0.600 63.869 63.200 0.115 0.000 0.968 191 S HN 0.175 nan 8.310 nan 0.000 0.467 192 I N 4.845 125.416 120.570 0.001 0.000 2.755 192 I HA 0.034 4.204 4.170 -0.001 0.000 0.303 192 I C 0.292 176.400 176.117 -0.014 0.000 1.168 192 I CA 0.524 61.822 61.300 -0.004 0.000 1.588 192 I CB -1.162 36.842 38.000 0.007 0.000 1.509 192 I HN 0.533 nan 8.210 nan 0.000 0.734 193 I N 3.961 124.506 120.570 -0.042 0.000 2.750 193 I HA 0.700 4.870 4.170 -0.001 0.000 0.308 193 I C -2.394 173.729 176.117 0.010 0.000 1.016 193 I CA -2.648 58.623 61.300 -0.048 0.000 1.098 193 I CB 0.755 38.587 38.000 -0.279 0.000 1.279 193 I HN 0.078 nan 8.210 nan 0.000 0.454 194 P HA -0.013 nan 4.420 nan 0.000 0.257 194 P C -0.390 176.960 177.300 0.083 0.000 1.162 194 P CA 0.269 63.425 63.100 0.093 0.000 0.762 194 P CB 0.312 32.101 31.700 0.148 0.000 0.753 195 E N 1.009 121.247 120.200 0.063 0.000 2.526 195 E HA -0.104 4.246 4.350 -0.001 0.000 0.198 195 E C 0.474 177.120 176.600 0.077 0.000 1.091 195 E CA 0.673 57.104 56.400 0.053 0.000 0.880 195 E CB -0.481 29.234 29.700 0.025 0.000 0.873 195 E HN 0.232 nan 8.360 nan 0.000 0.527 196 D N 0.391 120.856 120.400 0.107 0.000 2.670 196 D HA 0.083 4.723 4.640 -0.001 0.000 0.255 196 D C -0.707 175.701 176.300 0.180 0.000 1.286 196 D CA -0.321 53.754 54.000 0.125 0.000 0.830 196 D CB 0.030 40.891 40.800 0.101 0.000 1.065 196 D HN -0.080 nan 8.370 nan 0.000 0.486 197 T N 0.802 115.495 114.554 0.233 0.000 2.869 197 T HA 0.170 4.520 4.350 -0.001 0.000 0.295 197 T C -0.082 174.839 174.700 0.368 0.000 0.987 197 T CA -0.389 61.863 62.100 0.253 0.000 1.109 197 T CB 0.562 69.533 68.868 0.172 0.000 0.932 197 T HN 0.059 nan 8.240 nan 0.000 0.518 198 F N 4.501 124.495 119.950 0.072 0.000 2.438 198 F HA 0.430 4.957 4.527 -0.001 0.000 0.360 198 F C -1.070 174.719 175.800 -0.017 0.000 1.118 198 F CA -1.710 56.341 58.000 0.085 0.000 1.164 198 F CB -0.286 38.737 39.000 0.038 0.000 1.131 198 F HN 0.395 nan 8.300 nan 0.000 0.527 199 F N 8.002 127.617 119.950 -0.559 0.000 2.300 199 F HA 0.363 4.890 4.527 -0.001 0.000 0.364 199 F C -1.740 173.630 175.800 -0.716 0.000 1.090 199 F CA -2.514 55.160 58.000 -0.542 0.000 1.200 199 F CB -0.411 38.424 39.000 -0.275 0.000 1.493 199 F HN 0.381 nan 8.300 nan 0.000 0.518 200 P HA 0.388 nan 4.420 nan 0.000 0.273 200 P C -0.214 177.002 177.300 -0.141 0.000 1.250 200 P CA -0.016 62.779 63.100 -0.508 0.000 0.793 200 P CB 2.050 33.589 31.700 -0.268 0.000 1.011 201 S N 0.000 115.680 115.700 -0.033 0.000 2.498 201 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 201 S CA 0.000 58.204 58.200 0.007 0.000 1.107 201 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517