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 2g75_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEV KKPGSSVKVS cKASGGTFSS YTISWVRQAP GQGLEWMGGI DATA SEQUENCE PILGIANYAQ KFQGRVTITT DESTSTAYME LRSEDTAVYY cARDTVMGMD DATA SEQUENCE VWGQGTTVTV SSASTKGPSV FPLAPSSKST SGGTSALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.091 176.094 -0.005 0.000 1.182 2 V CA 0.000 62.301 62.300 0.002 0.000 1.235 2 V CB 0.000 31.830 31.823 0.012 0.000 1.184 3 Q N 0.156 119.952 119.800 -0.008 0.000 2.418 3 Q HA 0.758 3.743 4.340 -2.259 0.000 0.282 3 Q C -1.964 174.034 176.000 -0.002 0.000 1.044 3 Q CA -0.665 55.138 55.803 -0.000 0.000 0.813 3 Q CB 3.092 31.833 28.738 0.005 0.000 1.428 3 Q HN 0.565 nan 8.270 nan 0.000 0.402 4 L N 1.942 123.172 121.223 0.011 0.000 2.313 4 L HA 0.461 3.445 4.340 -2.259 0.000 0.283 4 L C -0.626 176.253 176.870 0.015 0.000 1.013 4 L CA -0.585 54.265 54.840 0.016 0.000 0.816 4 L CB 1.515 43.574 42.059 0.001 0.000 1.236 4 L HN 0.452 nan 8.230 nan 0.000 0.419 5 Q N 3.706 123.511 119.800 0.008 0.000 2.347 5 Q HA 0.398 3.383 4.340 -2.259 0.000 0.262 5 Q C -1.034 174.974 176.000 0.013 0.000 0.980 5 Q CA -0.494 55.315 55.803 0.009 0.000 0.867 5 Q CB 2.305 31.041 28.738 -0.002 0.000 1.242 5 Q HN 0.531 nan 8.270 nan 0.000 0.453 6 Q N 0.780 120.594 119.800 0.022 0.000 2.205 6 Q HA 0.411 3.396 4.340 -2.259 0.000 0.249 6 Q C -0.113 175.908 176.000 0.035 0.000 0.948 6 Q CA -0.631 55.194 55.803 0.038 0.000 0.895 6 Q CB 1.565 30.332 28.738 0.049 0.000 1.249 6 Q HN 0.694 nan 8.270 nan 0.000 0.458 7 S N -0.228 115.500 115.700 0.046 0.000 2.600 7 S HA 0.431 3.546 4.470 -2.259 0.000 0.265 7 S C 0.558 175.174 174.600 0.027 0.000 1.325 7 S CA -0.572 57.646 58.200 0.031 0.000 1.002 7 S CB 0.645 63.863 63.200 0.030 0.000 0.921 7 S HN 0.717 nan 8.310 nan 0.000 0.554 8 G N -0.090 108.719 108.800 0.015 0.000 2.716 8 G HA2 0.470 3.074 3.960 -2.259 0.000 0.251 8 G HA3 0.470 3.074 3.960 -2.259 0.000 0.251 8 G C 0.295 175.200 174.900 0.008 0.000 1.224 8 G CA -0.428 44.676 45.100 0.007 0.000 0.891 8 G HN 1.235 nan 8.290 nan 0.000 0.561 9 A N -0.338 122.481 122.820 -0.001 0.000 2.466 9 A HA 0.492 3.456 4.320 -2.259 0.000 0.238 9 A C 0.324 177.909 177.584 0.003 0.000 1.074 9 A CA 0.193 52.231 52.037 0.002 0.000 0.774 9 A CB 0.258 19.250 19.000 -0.013 0.000 1.015 9 A HN 0.557 nan 8.150 nan 0.000 0.498 10 E N 0.259 120.466 120.200 0.012 0.000 2.266 10 E HA 0.452 3.446 4.350 -2.259 0.000 0.268 10 E C -1.599 175.021 176.600 0.034 0.000 0.879 10 E CA -0.645 55.763 56.400 0.013 0.000 0.762 10 E CB 2.097 31.794 29.700 -0.004 0.000 1.199 10 E HN 0.393 nan 8.360 nan 0.000 0.422 11 V N 3.365 123.308 119.914 0.048 0.000 2.378 11 V HA 0.437 3.202 4.120 -2.259 0.000 0.288 11 V C -1.184 174.977 176.094 0.113 0.000 1.016 11 V CA -0.418 61.940 62.300 0.097 0.000 0.840 11 V CB 1.053 32.937 31.823 0.102 0.000 0.994 11 V HN 0.425 nan 8.190 nan 0.000 0.431 12 K N 5.128 125.603 120.400 0.125 0.000 2.435 12 K HA 0.610 3.575 4.320 -2.259 0.000 0.251 12 K C -0.960 175.699 176.600 0.098 0.000 0.954 12 K CA -0.879 55.462 56.287 0.090 0.000 0.820 12 K CB 2.189 34.717 32.500 0.047 0.000 1.292 12 K HN 0.515 nan 8.250 nan 0.000 0.436 13 K N 1.732 122.169 120.400 0.062 0.000 2.118 13 K HA 0.382 3.347 4.320 -2.259 0.000 0.267 13 K C -2.390 174.227 176.600 0.028 0.000 0.991 13 K CA -2.002 54.309 56.287 0.039 0.000 0.916 13 K CB 0.562 33.074 32.500 0.021 0.000 1.041 13 K HN 0.247 nan 8.250 nan 0.000 0.455 14 P HA -0.050 nan 4.420 nan 0.000 0.266 14 P C 0.750 178.056 177.300 0.009 0.000 1.193 14 P CA 0.897 64.008 63.100 0.018 0.000 0.770 14 P CB 0.443 32.149 31.700 0.010 0.000 0.836 15 G N 1.115 109.920 108.800 0.009 0.000 2.299 15 G HA2 -0.261 2.344 3.960 -2.259 0.000 0.237 15 G HA3 -0.261 2.344 3.960 -2.259 0.000 0.237 15 G C 0.624 175.522 174.900 -0.004 0.000 1.027 15 G CA 0.414 45.514 45.100 0.001 0.000 0.619 15 G HN 0.787 nan 8.290 nan 0.000 0.513 16 S N 0.089 115.788 115.700 -0.002 0.000 2.598 16 S HA 0.782 3.896 4.470 -2.259 0.000 0.267 16 S C 0.417 175.005 174.600 -0.019 0.000 1.189 16 S CA 0.794 58.988 58.200 -0.009 0.000 1.010 16 S CB 1.513 64.712 63.200 -0.002 0.000 1.084 16 S HN 2.004 nan 8.310 nan 0.000 0.541 17 S N -1.356 114.325 115.700 -0.031 0.000 2.599 17 S HA 0.776 3.891 4.470 -2.259 0.000 0.287 17 S C -0.948 173.612 174.600 -0.066 0.000 1.105 17 S CA -0.731 57.437 58.200 -0.054 0.000 0.899 17 S CB 1.295 64.458 63.200 -0.061 0.000 1.100 17 S HN 1.287 nan 8.310 nan 0.000 0.482 18 V N 0.495 120.346 119.914 -0.106 0.000 2.962 18 V HA 0.797 3.562 4.120 -2.259 0.000 0.313 18 V C -1.484 174.514 176.094 -0.160 0.000 1.099 18 V CA -0.764 61.462 62.300 -0.123 0.000 0.971 18 V CB 2.066 33.796 31.823 -0.155 0.000 1.028 18 V HN 1.090 nan 8.190 nan 0.000 0.430 19 K N 4.174 124.500 120.400 -0.123 0.000 2.545 19 K HA 0.712 3.677 4.320 -2.259 0.000 0.252 19 K C -1.784 174.771 176.600 -0.074 0.000 0.948 19 K CA -0.487 55.735 56.287 -0.108 0.000 0.827 19 K CB 1.978 34.460 32.500 -0.031 0.000 1.128 19 K HN 0.576 nan 8.250 nan 0.000 0.429 20 V N 2.328 122.144 119.914 -0.163 0.000 2.612 20 V HA 0.408 3.172 4.120 -2.259 0.000 0.301 20 V C -0.160 175.929 176.094 -0.008 0.000 1.046 20 V CA -0.722 61.531 62.300 -0.078 0.000 0.946 20 V CB 1.853 33.631 31.823 -0.076 0.000 1.003 20 V HN 0.785 nan 8.190 nan 0.000 0.459 21 S N 1.587 117.309 115.700 0.037 0.000 2.565 21 S HA 0.540 3.655 4.470 -2.259 0.000 0.290 21 S C -0.605 174.057 174.600 0.104 0.000 1.150 21 S CA -0.465 57.678 58.200 -0.095 0.000 1.058 21 S CB 1.448 64.539 63.200 -0.182 0.000 1.032 21 S HN 0.901 nan 8.310 nan 0.000 0.510 22 c N 3.826 122.466 118.600 0.066 0.000 2.571 22 c HA 0.484 3.699 4.570 -2.259 0.000 0.343 22 c C -0.899 173.294 174.090 0.170 0.000 1.082 22 c CA -0.800 55.589 56.329 0.099 0.000 1.339 22 c CB -0.737 41.778 42.510 0.008 0.000 1.893 22 c HN 0.916 nan 8.230 nan 0.000 0.445 23 K N 4.054 124.489 120.400 0.059 0.000 2.183 23 K HA 0.675 3.640 4.320 -2.259 0.000 0.274 23 K C 0.113 176.646 176.600 -0.113 0.000 1.009 23 K CA -0.101 56.167 56.287 -0.032 0.000 0.888 23 K CB 1.700 34.166 32.500 -0.056 0.000 1.078 23 K HN 0.767 nan 8.250 nan 0.000 0.459 24 A N 1.597 124.157 122.820 -0.432 0.000 2.440 24 A HA 0.060 3.024 4.320 -2.259 0.000 0.251 24 A C 1.354 178.806 177.584 -0.221 0.000 1.089 24 A CA -0.151 51.625 52.037 -0.435 0.000 0.779 24 A CB 0.872 19.328 19.000 -0.908 0.000 1.022 24 A HN 0.835 nan 8.150 nan 0.000 0.492 25 S N 2.493 118.124 115.700 -0.115 0.000 2.368 25 S HA -0.084 3.030 4.470 -2.259 0.000 0.225 25 S C 1.848 176.405 174.600 -0.071 0.000 1.030 25 S CA 2.002 60.159 58.200 -0.070 0.000 0.999 25 S CB -0.558 62.620 63.200 -0.035 0.000 0.844 25 S HN 1.139 nan 8.310 nan 0.000 0.459 26 G N -0.801 107.956 108.800 -0.071 0.000 2.559 26 G HA2 0.331 2.935 3.960 -2.259 0.000 0.216 26 G HA3 0.331 2.935 3.960 -2.259 0.000 0.216 26 G C 1.101 175.957 174.900 -0.074 0.000 1.126 26 G CA 0.513 45.581 45.100 -0.052 0.000 0.778 26 G HN 1.295 nan 8.290 nan 0.000 0.543 27 G N -1.462 107.262 108.800 -0.127 0.000 2.278 27 G HA2 -0.046 2.559 3.960 -2.259 0.000 0.210 27 G HA3 -0.046 2.559 3.960 -2.259 0.000 0.210 27 G C 0.360 175.159 174.900 -0.168 0.000 1.000 27 G CA 0.619 45.646 45.100 -0.123 0.000 0.635 27 G HN 1.566 nan 8.290 nan 0.000 0.495 28 T N -2.601 111.830 114.554 -0.205 0.000 2.821 28 T HA 0.633 3.628 4.350 -2.259 0.000 0.306 28 T C 0.051 174.611 174.700 -0.234 0.000 1.313 28 T CA -0.437 61.537 62.100 -0.210 0.000 1.012 28 T CB 1.303 70.136 68.868 -0.057 0.000 1.298 28 T HN 0.258 nan 8.240 nan 0.000 0.502 29 F N 1.402 121.400 119.950 0.080 0.000 2.765 29 F HA 0.338 3.509 4.527 -2.259 0.000 0.302 29 F C 1.873 177.746 175.800 0.121 0.000 1.111 29 F CA 0.175 58.262 58.000 0.145 0.000 1.359 29 F CB -0.901 38.172 39.000 0.120 0.000 1.097 29 F HN 0.873 nan 8.300 nan 0.000 0.577 30 S N -0.165 115.614 115.700 0.131 0.000 4.054 30 S HA -0.307 2.808 4.470 -2.259 0.000 0.618 30 S C 1.304 175.866 174.600 -0.064 0.000 2.026 30 S CA 1.333 59.510 58.200 -0.039 0.000 4.205 30 S CB -1.423 61.646 63.200 -0.217 0.000 0.233 30 S HN 0.295 nan 8.310 nan 0.000 0.612 31 S N 0.840 116.392 115.700 -0.248 0.000 2.597 31 S HA 0.345 3.460 4.470 -2.259 0.000 0.224 31 S C -0.046 174.486 174.600 -0.114 0.000 0.955 31 S CA -0.125 57.976 58.200 -0.165 0.000 0.933 31 S CB -0.128 62.960 63.200 -0.186 0.000 0.788 31 S HN 0.428 nan 8.310 nan 0.000 0.488 32 Y N 2.286 122.622 120.300 0.061 0.000 2.299 32 Y HA 0.366 3.562 4.550 -2.258 0.000 0.335 32 Y C 1.141 177.034 175.900 -0.011 0.000 1.287 32 Y CA -0.616 57.503 58.100 0.031 0.000 1.424 32 Y CB 0.173 38.668 38.460 0.058 0.000 1.326 32 Y HN -0.128 nan 8.280 nan 0.000 0.567 33 T N 3.857 118.505 114.554 0.157 0.000 2.779 33 T HA 0.480 3.475 4.350 -2.259 0.000 0.280 33 T C -0.663 173.995 174.700 -0.071 0.000 0.987 33 T CA -0.529 61.585 62.100 0.022 0.000 0.966 33 T CB 0.431 69.316 68.868 0.028 0.000 0.933 33 T HN 0.188 nan 8.240 nan 0.000 0.442 34 I N 3.051 123.513 120.570 -0.180 0.000 2.354 34 I HA 0.398 3.212 4.170 -2.259 0.000 0.292 34 I C 0.688 176.671 176.117 -0.223 0.000 0.989 34 I CA -0.465 60.648 61.300 -0.311 0.000 1.188 34 I CB 1.328 38.974 38.000 -0.590 0.000 1.342 34 I HN 0.542 nan 8.210 nan 0.000 0.457 35 S N 5.022 120.567 115.700 -0.258 0.000 2.713 35 S HA 0.569 3.684 4.470 -2.259 0.000 0.283 35 S C -1.225 173.128 174.600 -0.411 0.000 1.161 35 S CA -0.448 57.665 58.200 -0.145 0.000 0.999 35 S CB 1.273 64.510 63.200 0.062 0.000 1.039 35 S HN 0.491 nan 8.310 nan 0.000 0.548 36 W N 0.922 122.048 121.300 -0.289 0.000 2.587 36 W HA 0.575 3.879 4.660 -2.260 0.000 0.324 36 W C -1.262 175.115 176.519 -0.237 0.000 1.008 36 W CA -0.469 56.744 57.345 -0.220 0.000 1.265 36 W CB 1.142 30.473 29.460 -0.217 0.000 1.328 36 W HN 0.280 nan 8.180 nan 0.000 0.432 37 V N 4.517 124.493 119.914 0.103 0.000 2.667 37 V HA 0.656 3.421 4.120 -2.259 0.000 0.308 37 V C 0.030 176.284 176.094 0.267 0.000 1.048 37 V CA -1.160 61.244 62.300 0.173 0.000 0.928 37 V CB 1.843 33.816 31.823 0.250 0.000 1.004 37 V HN 0.534 nan 8.190 nan 0.000 0.444 38 R N 2.927 123.514 120.500 0.144 0.000 2.888 38 R HA 0.822 3.806 4.340 -2.259 0.000 0.266 38 R C -1.125 175.198 176.300 0.038 0.000 1.020 38 R CA -0.907 55.161 56.100 -0.055 0.000 0.963 38 R CB 2.208 32.218 30.300 -0.484 0.000 1.197 38 R HN 0.649 nan 8.270 nan 0.000 0.481 39 Q N 1.585 121.364 119.800 -0.036 0.000 2.275 39 Q HA 0.476 3.460 4.340 -2.259 0.000 0.258 39 Q C -1.579 174.414 176.000 -0.012 0.000 0.960 39 Q CA -0.601 55.233 55.803 0.052 0.000 0.801 39 Q CB 2.300 31.150 28.738 0.188 0.000 1.302 39 Q HN 0.865 nan 8.270 nan 0.000 0.433 40 A N 4.573 127.401 122.820 0.013 0.000 2.332 40 A HA 0.606 3.570 4.320 -2.259 0.000 0.258 40 A C -2.368 175.242 177.584 0.043 0.000 1.087 40 A CA -1.308 50.744 52.037 0.025 0.000 0.802 40 A CB -0.047 18.981 19.000 0.047 0.000 1.042 40 A HN 0.585 nan 8.150 nan 0.000 0.489 41 P HA 0.170 nan 4.420 nan 0.000 0.260 41 P C 0.992 178.325 177.300 0.054 0.000 1.185 41 P CA 2.078 65.212 63.100 0.056 0.000 0.763 41 P CB 0.331 32.073 31.700 0.070 0.000 0.776 42 G N 1.604 110.434 108.800 0.050 0.000 2.196 42 G HA2 -0.254 2.350 3.960 -2.259 0.000 0.268 42 G HA3 -0.254 2.350 3.960 -2.259 0.000 0.268 42 G C 0.351 175.277 174.900 0.042 0.000 0.975 42 G CA -0.040 45.087 45.100 0.045 0.000 0.648 42 G HN 0.508 nan 8.290 nan 0.000 0.538 43 Q N 0.044 119.872 119.800 0.047 0.000 2.171 43 Q HA 0.605 3.590 4.340 -2.259 0.000 0.217 43 Q C 1.112 177.142 176.000 0.050 0.000 0.995 43 Q CA 0.154 55.986 55.803 0.048 0.000 0.979 43 Q CB 0.794 29.565 28.738 0.054 0.000 1.152 43 Q HN 0.384 nan 8.270 nan 0.000 0.525 44 G N -0.310 108.522 108.800 0.054 0.000 2.510 44 G HA2 0.512 3.117 3.960 -2.259 0.000 0.280 44 G HA3 0.512 3.117 3.960 -2.259 0.000 0.280 44 G C -0.652 174.295 174.900 0.078 0.000 1.386 44 G CA -0.623 44.510 45.100 0.055 0.000 1.047 44 G HN 0.350 nan 8.290 nan 0.000 0.527 45 L N -0.099 121.177 121.223 0.088 0.000 2.307 45 L HA 0.474 3.458 4.340 -2.259 0.000 0.282 45 L C 0.083 177.060 176.870 0.178 0.000 1.051 45 L CA -0.296 54.625 54.840 0.135 0.000 0.804 45 L CB 1.667 43.804 42.059 0.130 0.000 1.197 45 L HN 0.593 nan 8.230 nan 0.000 0.431 46 E N 2.709 123.038 120.200 0.215 0.000 2.244 46 E HA 0.128 3.123 4.350 -2.259 0.000 0.260 46 E C -1.538 175.254 176.600 0.321 0.000 0.884 46 E CA -0.780 55.782 56.400 0.270 0.000 0.777 46 E CB 1.113 30.970 29.700 0.262 0.000 1.197 46 E HN 0.493 nan 8.360 nan 0.000 0.416 47 W N 6.564 127.974 121.300 0.184 0.000 2.251 47 W HA 0.103 3.407 4.660 -2.260 0.000 0.327 47 W C 0.250 176.903 176.519 0.223 0.000 1.361 47 W CA 0.275 57.719 57.345 0.165 0.000 1.234 47 W CB 0.670 30.204 29.460 0.123 0.000 1.212 47 W HN 0.724 nan 8.180 nan 0.000 0.557 48 M N 4.501 123.751 119.600 -0.583 0.000 2.615 48 M HA 0.330 3.455 4.480 -2.259 0.000 0.262 48 M C 1.056 176.798 176.300 -0.931 0.000 1.198 48 M CA 1.051 55.991 55.300 -0.600 0.000 1.165 48 M CB 0.332 32.555 32.600 -0.628 0.000 1.310 48 M HN 0.605 nan 8.290 nan 0.000 0.494 49 G N -0.760 107.027 108.800 -1.689 0.000 2.336 49 G HA2 0.489 3.094 3.960 -2.259 0.000 0.286 49 G HA3 0.489 3.094 3.960 -2.259 0.000 0.286 49 G C -1.564 172.958 174.900 -0.629 0.000 1.269 49 G CA -0.248 44.079 45.100 -1.287 0.000 0.873 49 G HN 0.392 nan 8.290 nan 0.000 0.494 50 G N -1.324 107.373 108.800 -0.172 0.000 2.547 50 G HA2 0.700 3.305 3.960 -2.259 0.000 0.291 50 G HA3 0.700 3.305 3.960 -2.259 0.000 0.291 50 G C -1.190 173.685 174.900 -0.041 0.000 1.471 50 G CA 0.326 45.447 45.100 0.035 0.000 0.798 50 G HN 1.368 nan 8.290 nan 0.000 0.504 51 I N -0.348 120.213 120.570 -0.015 0.000 3.784 51 I HA 0.715 3.529 4.170 -2.259 0.000 0.282 51 I C -2.339 173.748 176.117 -0.049 0.000 1.135 51 I CA -2.098 59.177 61.300 -0.042 0.000 1.237 51 I CB 2.616 40.605 38.000 -0.018 0.000 1.324 51 I HN 0.406 nan 8.210 nan 0.000 0.437 52 P HA 0.360 nan 4.420 nan 0.000 0.501 52 P C 0.815 178.170 177.300 0.092 0.000 1.067 52 P CA 0.054 63.212 63.100 0.096 0.000 2.185 52 P CB 1.225 33.053 31.700 0.212 0.000 1.236 53 I N -0.229 120.388 120.570 0.078 0.000 3.444 53 I HA 0.045 2.860 4.170 -2.259 0.000 0.287 53 I C 0.780 176.918 176.117 0.034 0.000 1.302 53 I CA 0.976 62.308 61.300 0.053 0.000 1.368 53 I CB 0.128 38.148 38.000 0.033 0.000 1.048 53 I HN -0.131 nan 8.210 nan 0.000 0.487 54 L N -0.644 120.598 121.223 0.032 0.000 2.920 54 L HA 0.352 3.337 4.340 -2.259 0.000 0.257 54 L C 1.429 178.313 176.870 0.024 0.000 1.150 54 L CA 0.504 55.358 54.840 0.023 0.000 0.959 54 L CB 0.257 42.325 42.059 0.016 0.000 1.321 54 L HN 0.280 nan 8.230 nan 0.000 0.555 55 G N 2.247 111.065 108.800 0.031 0.000 2.258 55 G HA2 -0.325 2.280 3.960 -2.259 0.000 0.274 55 G HA3 -0.325 2.280 3.960 -2.259 0.000 0.274 55 G C 0.049 174.960 174.900 0.019 0.000 1.021 55 G CA 0.872 45.991 45.100 0.030 0.000 0.798 55 G HN 0.409 nan 8.290 nan 0.000 0.507 56 I N -0.291 120.285 120.570 0.009 0.000 2.530 56 I HA 0.781 3.596 4.170 -2.259 0.000 0.297 56 I C -0.047 176.049 176.117 -0.035 0.000 1.011 56 I CA -0.690 60.608 61.300 -0.004 0.000 1.107 56 I CB 1.856 39.857 38.000 0.001 0.000 1.285 56 I HN 0.433 nan 8.210 nan 0.000 0.436 57 A N 6.120 128.893 122.820 -0.079 0.000 2.486 57 A HA 0.658 3.623 4.320 -2.259 0.000 0.300 57 A C -1.489 175.902 177.584 -0.322 0.000 1.048 57 A CA -0.810 51.105 52.037 -0.204 0.000 0.696 57 A CB 1.532 20.368 19.000 -0.273 0.000 1.278 57 A HN 0.735 nan 8.150 nan 0.000 0.405 58 N N -0.395 118.106 118.700 -0.332 0.000 2.518 58 N HA 0.789 4.174 4.740 -2.259 0.000 0.284 58 N C -1.567 173.628 175.510 -0.525 0.000 1.230 58 N CA 0.070 52.993 53.050 -0.211 0.000 0.941 58 N CB 1.011 39.585 38.487 0.144 0.000 1.219 58 N HN 0.564 nan 8.380 nan 0.000 0.560 59 Y N -0.821 119.598 120.300 0.197 0.000 2.597 59 Y HA 0.552 3.746 4.550 -2.259 0.000 0.340 59 Y C -0.235 175.834 175.900 0.281 0.000 1.097 59 Y CA -1.196 56.971 58.100 0.112 0.000 1.037 59 Y CB 1.197 39.704 38.460 0.078 0.000 1.305 59 Y HN 0.528 nan 8.280 nan 0.000 0.463 60 A N 1.428 124.527 122.820 0.466 0.000 2.316 60 A HA 0.350 3.315 4.320 -2.259 0.000 0.284 60 A C 0.741 178.534 177.584 0.348 0.000 1.115 60 A CA -0.478 51.879 52.037 0.533 0.000 0.812 60 A CB 0.622 19.991 19.000 0.615 0.000 1.064 60 A HN 0.975 nan 8.150 nan 0.000 0.489 61 Q N 1.220 121.166 119.800 0.242 0.000 2.047 61 Q HA -0.298 2.687 4.340 -2.259 0.000 0.211 61 Q C 1.784 177.815 176.000 0.052 0.000 1.005 61 Q CA 2.322 58.203 55.803 0.130 0.000 0.866 61 Q CB -0.337 28.452 28.738 0.086 0.000 0.938 61 Q HN 0.853 nan 8.270 nan 0.000 0.414 62 K N -0.100 120.278 120.400 -0.036 0.000 2.228 62 K HA -0.196 2.769 4.320 -2.259 0.000 0.205 62 K C 1.150 177.476 176.600 -0.457 0.000 1.045 62 K CA 1.518 57.623 56.287 -0.303 0.000 0.931 62 K CB 0.017 32.208 32.500 -0.515 0.000 0.727 62 K HN 0.163 nan 8.250 nan 0.000 0.458 63 F N -0.184 119.793 119.950 0.044 0.000 2.727 63 F HA 0.182 3.353 4.527 -2.260 0.000 0.302 63 F C 0.342 176.098 175.800 -0.073 0.000 1.107 63 F CA -0.686 57.308 58.000 -0.010 0.000 1.277 63 F CB -0.106 38.887 39.000 -0.012 0.000 1.079 63 F HN -0.088 nan 8.300 nan 0.000 0.594 64 Q N 1.238 121.114 119.800 0.127 0.000 2.618 64 Q HA 0.284 3.268 4.340 -2.259 0.000 0.344 64 Q C 1.124 177.100 176.000 -0.039 0.000 1.073 64 Q CA 1.502 57.315 55.803 0.017 0.000 1.105 64 Q CB -0.010 28.777 28.738 0.081 0.000 1.028 64 Q HN 0.610 nan 8.270 nan 0.000 0.397 65 G N 4.028 112.753 108.800 -0.124 0.000 2.376 65 G HA2 -0.250 2.355 3.960 -2.259 0.000 0.208 65 G HA3 -0.250 2.355 3.960 -2.259 0.000 0.208 65 G C 0.905 175.747 174.900 -0.097 0.000 1.032 65 G CA 0.194 45.240 45.100 -0.090 0.000 0.641 65 G HN 0.578 nan 8.290 nan 0.000 0.503 66 R N -0.098 120.357 120.500 -0.076 0.000 2.335 66 R HA 0.449 3.434 4.340 -2.259 0.000 0.210 66 R C 0.332 176.559 176.300 -0.122 0.000 0.892 66 R CA 0.547 56.613 56.100 -0.057 0.000 1.048 66 R CB 1.081 31.398 30.300 0.029 0.000 1.067 66 R HN 0.319 nan 8.270 nan 0.000 0.524 67 V N 0.460 120.237 119.914 -0.230 0.000 2.881 67 V HA 0.439 3.204 4.120 -2.259 0.000 0.316 67 V C -0.115 175.679 176.094 -0.500 0.000 1.070 67 V CA -0.514 61.585 62.300 -0.336 0.000 0.976 67 V CB 2.138 33.769 31.823 -0.319 0.000 1.038 67 V HN -0.010 nan 8.190 nan 0.000 0.446 68 T N 3.806 118.187 114.554 -0.288 0.000 3.335 68 T HA 0.493 3.488 4.350 -2.259 0.000 0.321 68 T C -0.735 173.968 174.700 0.004 0.000 0.960 68 T CA -0.137 61.896 62.100 -0.112 0.000 1.034 68 T CB 0.667 69.469 68.868 -0.110 0.000 1.040 68 T HN 0.407 nan 8.240 nan 0.000 0.454 69 I N 4.233 124.934 120.570 0.218 0.000 2.307 69 I HA 0.433 3.248 4.170 -2.259 0.000 0.289 69 I C 0.999 177.160 176.117 0.072 0.000 1.021 69 I CA -0.411 60.910 61.300 0.037 0.000 1.224 69 I CB 1.169 39.169 38.000 -0.000 0.000 1.376 69 I HN 0.672 nan 8.210 nan 0.000 0.470 70 T N 1.311 115.913 114.554 0.080 0.000 2.807 70 T HA 0.728 3.722 4.350 -2.259 0.000 0.277 70 T C -0.155 174.678 174.700 0.221 0.000 1.006 70 T CA -0.626 61.533 62.100 0.099 0.000 1.006 70 T CB 2.264 71.139 68.868 0.010 0.000 1.274 70 T HN 0.402 nan 8.240 nan 0.000 0.569 71 T N 1.212 115.882 114.554 0.193 0.000 2.894 71 T HA 0.551 3.546 4.350 -2.259 0.000 0.309 71 T C -1.427 173.399 174.700 0.208 0.000 1.208 71 T CA -0.838 61.442 62.100 0.300 0.000 1.016 71 T CB 1.646 70.654 68.868 0.234 0.000 1.192 71 T HN 0.944 nan 8.240 nan 0.000 0.491 72 D N 0.472 121.043 120.400 0.286 0.000 2.411 72 D HA 0.282 3.567 4.640 -2.259 0.000 0.251 72 D C 1.193 177.565 176.300 0.119 0.000 1.201 72 D CA -0.579 53.516 54.000 0.160 0.000 0.996 72 D CB 0.648 41.572 40.800 0.208 0.000 1.101 72 D HN 0.314 nan 8.370 nan 0.000 0.504 73 E N 0.094 120.338 120.200 0.073 0.000 2.048 73 E HA -0.226 2.769 4.350 -2.259 0.000 0.202 73 E C 1.970 178.610 176.600 0.067 0.000 1.021 73 E CA 2.122 58.557 56.400 0.057 0.000 0.825 73 E CB -0.709 29.014 29.700 0.037 0.000 0.756 73 E HN 0.660 nan 8.360 nan 0.000 0.454 74 S N 0.347 116.087 115.700 0.067 0.000 2.584 74 S HA -0.111 3.003 4.470 -2.259 0.000 0.240 74 S C 1.022 175.666 174.600 0.075 0.000 0.975 74 S CA 1.245 59.478 58.200 0.055 0.000 0.949 74 S CB -1.010 62.214 63.200 0.039 0.000 0.761 74 S HN 0.329 nan 8.310 nan 0.000 0.536 75 T N -0.708 113.921 114.554 0.125 0.000 3.897 75 T HA -0.255 2.740 4.350 -2.259 0.000 0.353 75 T C 0.764 175.575 174.700 0.185 0.000 0.758 75 T CA 1.028 63.249 62.100 0.202 0.000 1.883 75 T CB -3.041 65.936 68.868 0.183 0.000 1.849 75 T HN 1.100 nan 8.240 nan 0.000 0.791 76 S N -2.020 113.729 115.700 0.081 0.000 2.540 76 S HA 0.432 3.546 4.470 -2.259 0.000 0.218 76 S C 0.412 174.935 174.600 -0.129 0.000 0.977 76 S CA 0.164 58.286 58.200 -0.130 0.000 0.918 76 S CB 0.584 63.736 63.200 -0.080 0.000 0.806 76 S HN 0.772 nan 8.310 nan 0.000 0.496 77 T N 1.643 116.337 114.554 0.234 0.000 3.105 77 T HA 0.693 3.688 4.350 -2.259 0.000 0.321 77 T C -0.998 173.981 174.700 0.465 0.000 1.135 77 T CA -0.464 61.823 62.100 0.311 0.000 1.053 77 T CB 1.661 70.578 68.868 0.081 0.000 1.133 77 T HN 0.399 nan 8.240 nan 0.000 0.463 78 A N 2.616 125.675 122.820 0.398 0.000 2.324 78 A HA 0.867 3.832 4.320 -2.259 0.000 0.330 78 A C -1.506 176.195 177.584 0.194 0.000 1.165 78 A CA -0.575 51.639 52.037 0.294 0.000 0.813 78 A CB 0.588 19.645 19.000 0.094 0.000 1.197 78 A HN 0.739 nan 8.150 nan 0.000 0.484 79 Y N 0.928 121.329 120.300 0.169 0.000 2.549 79 Y HA 0.690 3.885 4.550 -2.258 0.000 0.339 79 Y C 0.206 175.850 175.900 -0.428 0.000 1.053 79 Y CA -1.152 56.928 58.100 -0.033 0.000 1.105 79 Y CB 2.002 40.432 38.460 -0.050 0.000 1.258 79 Y HN 0.545 nan 8.280 nan 0.000 0.478 80 M N 2.971 122.182 119.600 -0.649 0.000 2.106 80 M HA 0.309 3.434 4.480 -2.259 0.000 0.288 80 M C -1.536 174.435 176.300 -0.549 0.000 0.941 80 M CA -0.359 54.337 55.300 -1.008 0.000 0.934 80 M CB 1.414 32.762 32.600 -2.087 0.000 1.551 80 M HN 0.943 nan 8.290 nan 0.000 0.437 81 E N 4.962 124.942 120.200 -0.367 0.000 2.207 81 E HA 0.852 3.847 4.350 -2.259 0.000 0.270 81 E C -1.812 174.634 176.600 -0.257 0.000 0.927 81 E CA -0.598 55.645 56.400 -0.262 0.000 0.799 81 E CB 1.923 31.521 29.700 -0.171 0.000 1.172 81 E HN 0.799 nan 8.360 nan 0.000 0.404 82 L N 3.214 124.446 121.223 0.014 0.000 2.643 82 L HA 0.469 3.454 4.340 -2.259 0.000 0.257 82 L C -0.832 176.065 176.870 0.045 0.000 0.922 82 L CA -0.992 53.869 54.840 0.036 0.000 0.909 82 L CB 1.758 43.834 42.059 0.028 0.000 1.424 82 L HN 0.579 nan 8.230 nan 0.000 0.422 83 R N 0.483 121.021 120.500 0.065 0.000 2.892 83 R HA 0.586 3.571 4.340 -2.259 0.000 0.265 83 R C 0.267 176.612 176.300 0.074 0.000 1.025 83 R CA -0.868 55.266 56.100 0.058 0.000 0.982 83 R CB 1.179 31.510 30.300 0.051 0.000 1.185 83 R HN 0.527 nan 8.270 nan 0.000 0.484 84 S N 0.939 116.676 115.700 0.061 0.000 2.407 84 S HA -0.191 2.924 4.470 -2.259 0.000 0.235 84 S C 1.204 175.856 174.600 0.087 0.000 1.036 84 S CA 2.025 60.267 58.200 0.070 0.000 1.013 84 S CB -0.189 63.039 63.200 0.046 0.000 0.820 84 S HN 0.615 nan 8.310 nan 0.000 0.476 85 E N 1.069 121.318 120.200 0.082 0.000 2.409 85 E HA -0.064 2.931 4.350 -2.259 0.000 0.198 85 E C 0.932 177.612 176.600 0.133 0.000 1.024 85 E CA 0.718 57.173 56.400 0.092 0.000 0.861 85 E CB -0.076 29.669 29.700 0.074 0.000 0.788 85 E HN 0.420 nan 8.360 nan 0.000 0.521 86 D N 0.129 120.624 120.400 0.159 0.000 2.340 86 D HA -0.018 3.267 4.640 -2.259 0.000 0.220 86 D C -0.119 176.342 176.300 0.268 0.000 1.039 86 D CA 0.422 54.566 54.000 0.240 0.000 0.866 86 D CB 0.142 41.078 40.800 0.225 0.000 0.913 86 D HN -0.011 nan 8.370 nan 0.000 0.523 87 T N 1.502 116.169 114.554 0.188 0.000 2.751 87 T HA 0.460 3.455 4.350 -2.259 0.000 0.290 87 T C 0.172 174.951 174.700 0.132 0.000 0.919 87 T CA -0.041 62.168 62.100 0.182 0.000 1.136 87 T CB 0.651 69.612 68.868 0.155 0.000 0.875 87 T HN 0.133 nan 8.240 nan 0.000 0.532 88 A N 3.534 126.430 122.820 0.126 0.000 2.467 88 A HA 0.702 3.666 4.320 -2.259 0.000 0.301 88 A C -1.277 176.269 177.584 -0.063 0.000 1.126 88 A CA -0.690 51.321 52.037 -0.043 0.000 0.632 88 A CB 0.817 19.676 19.000 -0.235 0.000 1.331 88 A HN 0.501 nan 8.150 nan 0.000 0.482 89 V N 0.664 120.477 119.914 -0.168 0.000 2.427 89 V HA 0.491 3.256 4.120 -2.259 0.000 0.286 89 V C -1.360 174.548 176.094 -0.309 0.000 1.034 89 V CA -0.093 62.103 62.300 -0.173 0.000 0.893 89 V CB 0.888 32.558 31.823 -0.255 0.000 0.982 89 V HN 0.633 nan 8.190 nan 0.000 0.452 90 Y N 4.469 124.699 120.300 -0.116 0.000 2.328 90 Y HA 0.621 3.816 4.550 -2.258 0.000 0.337 90 Y C -0.286 175.621 175.900 0.012 0.000 0.966 90 Y CA -0.625 57.502 58.100 0.046 0.000 1.136 90 Y CB 1.093 39.640 38.460 0.145 0.000 1.170 90 Y HN 0.534 nan 8.280 nan 0.000 0.470 91 Y N 1.497 121.942 120.300 0.241 0.000 2.534 91 Y HA 0.656 3.849 4.550 -2.261 0.000 0.329 91 Y C 0.253 175.987 175.900 -0.278 0.000 1.154 91 Y CA -1.526 56.619 58.100 0.075 0.000 1.192 91 Y CB 1.224 39.814 38.460 0.216 0.000 1.275 91 Y HN 0.640 nan 8.280 nan 0.000 0.491 92 c N 0.146 118.513 118.600 -0.387 0.000 2.634 92 c HA 1.036 4.250 4.570 -2.259 0.000 0.313 92 c C -0.346 173.377 174.090 -0.611 0.000 1.198 92 c CA -0.950 54.817 56.329 -0.937 0.000 1.605 92 c CB 0.550 42.248 42.510 -1.353 0.000 2.196 92 c HN 1.073 nan 8.230 nan 0.000 0.486 93 A N 2.178 124.566 122.820 -0.719 0.000 2.572 93 A HA 0.849 3.814 4.320 -2.259 0.000 0.295 93 A C -0.886 176.361 177.584 -0.563 0.000 1.072 93 A CA -0.658 50.905 52.037 -0.790 0.000 0.691 93 A CB 1.228 19.299 19.000 -1.548 0.000 1.291 93 A HN 1.067 nan 8.150 nan 0.000 0.404 94 R N 1.243 121.465 120.500 -0.463 0.000 2.265 94 R HA 0.390 3.375 4.340 -2.259 0.000 0.314 94 R C -1.165 174.957 176.300 -0.296 0.000 1.053 94 R CA -0.371 55.516 56.100 -0.355 0.000 0.931 94 R CB 0.326 30.381 30.300 -0.408 0.000 1.024 94 R HN 0.758 nan 8.270 nan 0.000 0.457 95 D N 1.586 121.869 120.400 -0.195 0.000 2.344 95 D HA 0.082 3.367 4.640 -2.259 0.000 0.244 95 D C 0.206 176.463 176.300 -0.071 0.000 1.134 95 D CA 0.290 54.221 54.000 -0.115 0.000 0.930 95 D CB 1.453 42.221 40.800 -0.053 0.000 1.175 95 D HN 0.438 nan 8.370 nan 0.000 0.437 96 T N -0.707 113.823 114.554 -0.041 0.000 2.937 96 T HA 0.227 3.222 4.350 -2.259 0.000 0.283 96 T C 0.964 175.672 174.700 0.012 0.000 1.012 96 T CA -0.801 61.295 62.100 -0.006 0.000 0.997 96 T CB 1.342 70.207 68.868 -0.005 0.000 1.136 96 T HN 0.070 nan 8.240 nan 0.000 0.551 97 V N 2.006 121.936 119.914 0.026 0.000 2.427 97 V HA -0.026 2.739 4.120 -2.259 0.000 0.248 97 V C 2.012 178.108 176.094 0.003 0.000 1.051 97 V CA 1.628 63.941 62.300 0.021 0.000 1.048 97 V CB -0.546 31.293 31.823 0.027 0.000 0.666 97 V HN 0.810 nan 8.190 nan 0.000 0.456 98 M N 0.009 119.609 119.600 0.000 0.000 2.595 98 M HA 0.310 3.435 4.480 -2.259 0.000 0.248 98 M C 1.305 177.592 176.300 -0.021 0.000 1.119 98 M CA 1.090 56.385 55.300 -0.008 0.000 1.079 98 M CB -0.391 32.207 32.600 -0.003 0.000 1.472 98 M HN 0.650 nan 8.290 nan 0.000 0.501 99 G N 1.330 110.114 108.800 -0.027 0.000 2.462 99 G HA2 -0.116 2.489 3.960 -2.259 0.000 0.124 99 G HA3 -0.116 2.489 3.960 -2.259 0.000 0.124 99 G C -0.357 174.519 174.900 -0.041 0.000 1.062 99 G CA -0.526 44.545 45.100 -0.049 0.000 0.764 99 G HN 0.373 nan 8.290 nan 0.000 0.485 100 M N 0.844 120.471 119.600 0.045 0.000 2.164 100 M HA 0.279 3.404 4.480 -2.259 0.000 0.260 100 M C 0.241 176.602 176.300 0.102 0.000 0.974 100 M CA -0.794 54.473 55.300 -0.055 0.000 1.020 100 M CB 1.412 33.829 32.600 -0.304 0.000 1.903 100 M HN 0.081 nan 8.290 nan 0.000 0.469 101 D N 1.190 121.586 120.400 -0.007 0.000 2.077 101 D HA 0.000 3.285 4.640 -2.259 0.000 0.196 101 D C 0.457 176.827 176.300 0.116 0.000 0.986 101 D CA 1.469 55.496 54.000 0.046 0.000 0.829 101 D CB 0.391 41.166 40.800 -0.043 0.000 0.983 101 D HN 0.268 nan 8.370 nan 0.000 0.453 102 V N 0.975 120.869 119.914 -0.033 0.000 2.483 102 V HA 0.263 3.028 4.120 -2.259 0.000 0.295 102 V C -0.916 175.122 176.094 -0.094 0.000 1.035 102 V CA -0.698 61.611 62.300 0.016 0.000 0.896 102 V CB 1.561 33.338 31.823 -0.077 0.000 0.986 102 V HN 0.092 nan 8.190 nan 0.000 0.447 103 W N 1.726 122.975 121.300 -0.084 0.000 2.864 103 W HA 0.749 4.055 4.660 -2.256 0.000 0.343 103 W C 0.537 177.043 176.519 -0.021 0.000 1.109 103 W CA -0.603 56.696 57.345 -0.077 0.000 1.192 103 W CB 1.605 30.996 29.460 -0.116 0.000 1.426 103 W HN 0.779 nan 8.180 nan 0.000 0.529 104 G N 1.009 109.942 108.800 0.222 0.000 2.580 104 G HA2 0.265 2.870 3.960 -2.259 0.000 0.278 104 G HA3 0.265 2.870 3.960 -2.259 0.000 0.278 104 G C 0.671 175.735 174.900 0.274 0.000 1.212 104 G CA -0.384 44.813 45.100 0.163 0.000 0.939 104 G HN 0.508 nan 8.290 nan 0.000 0.513 105 Q N -0.314 119.584 119.800 0.163 0.000 2.297 105 Q HA 0.206 3.190 4.340 -2.259 0.000 0.204 105 Q C 0.902 176.963 176.000 0.101 0.000 0.962 105 Q CA 1.168 57.058 55.803 0.146 0.000 0.879 105 Q CB -0.427 28.353 28.738 0.069 0.000 0.947 105 Q HN 1.843 nan 8.270 nan 0.000 0.462 106 G N -0.073 108.742 108.800 0.025 0.000 2.629 106 G HA2 -0.103 2.502 3.960 -2.259 0.000 0.686 106 G HA3 -0.103 2.502 3.960 -2.259 0.000 0.686 106 G C -0.988 173.843 174.900 -0.115 0.000 1.232 106 G CA -0.316 44.632 45.100 -0.254 0.000 0.803 106 G HN 0.222 nan 8.290 nan 0.000 0.638 107 T N 1.436 115.944 114.554 -0.076 0.000 2.841 107 T HA 0.649 3.644 4.350 -2.259 0.000 0.285 107 T C 0.158 174.892 174.700 0.057 0.000 0.991 107 T CA -0.193 61.923 62.100 0.026 0.000 0.966 107 T CB 1.702 70.632 68.868 0.104 0.000 0.962 107 T HN 0.751 nan 8.240 nan 0.000 0.438 108 T N 3.078 117.651 114.554 0.032 0.000 2.780 108 T HA 0.498 3.493 4.350 -2.259 0.000 0.294 108 T C -0.230 174.525 174.700 0.093 0.000 0.949 108 T CA -0.344 61.790 62.100 0.057 0.000 1.074 108 T CB 0.557 69.431 68.868 0.010 0.000 0.910 108 T HN 0.339 nan 8.240 nan 0.000 0.501 109 V N 4.387 124.401 119.914 0.168 0.000 2.447 109 V HA 0.360 3.125 4.120 -2.259 0.000 0.292 109 V C 0.129 176.320 176.094 0.162 0.000 1.021 109 V CA -0.799 61.582 62.300 0.136 0.000 0.850 109 V CB 1.959 33.834 31.823 0.086 0.000 1.005 109 V HN 0.930 nan 8.190 nan 0.000 0.426 110 T N 4.513 119.143 114.554 0.127 0.000 2.795 110 T HA 0.524 3.519 4.350 -2.259 0.000 0.282 110 T C -0.216 174.594 174.700 0.183 0.000 0.980 110 T CA -0.334 61.864 62.100 0.164 0.000 1.012 110 T CB 1.626 70.589 68.868 0.158 0.000 0.936 110 T HN 0.313 nan 8.240 nan 0.000 0.457 111 V N 3.463 123.487 119.914 0.183 0.000 2.313 111 V HA 0.635 3.400 4.120 -2.259 0.000 0.278 111 V C 0.032 176.220 176.094 0.158 0.000 1.017 111 V CA -0.395 61.997 62.300 0.153 0.000 0.823 111 V CB 1.074 32.969 31.823 0.119 0.000 1.010 111 V HN 0.911 nan 8.190 nan 0.000 0.443 112 S N 2.685 118.486 115.700 0.169 0.000 2.546 112 S HA 0.409 3.524 4.470 -2.259 0.000 0.274 112 S C 0.824 175.406 174.600 -0.030 0.000 1.121 112 S CA 0.065 58.313 58.200 0.080 0.000 0.887 112 S CB 2.189 65.480 63.200 0.152 0.000 1.094 112 S HN 0.821 nan 8.310 nan 0.000 0.474 113 S N 2.221 117.864 115.700 -0.095 0.000 2.603 113 S HA 0.423 3.537 4.470 -2.259 0.000 0.220 113 S C 0.760 175.246 174.600 -0.191 0.000 0.967 113 S CA 0.064 58.202 58.200 -0.104 0.000 0.920 113 S CB -0.226 62.928 63.200 -0.078 0.000 0.773 113 S HN 0.958 nan 8.310 nan 0.000 0.529 114 A N 1.986 124.581 122.820 -0.375 0.000 2.271 114 A HA 0.723 3.688 4.320 -2.259 0.000 0.288 114 A C 0.435 177.703 177.584 -0.527 0.000 1.094 114 A CA -0.512 51.206 52.037 -0.532 0.000 0.828 114 A CB 0.646 19.141 19.000 -0.842 0.000 1.091 114 A HN 0.540 nan 8.150 nan 0.000 0.493 115 S N -0.334 115.172 115.700 -0.323 0.000 2.621 115 S HA 0.563 3.677 4.470 -2.259 0.000 0.302 115 S C 0.165 174.804 174.600 0.065 0.000 1.093 115 S CA -0.025 58.125 58.200 -0.084 0.000 1.017 115 S CB 1.195 64.381 63.200 -0.023 0.000 1.077 115 S HN 1.250 nan 8.310 nan 0.000 0.517 116 T N 0.825 115.543 114.554 0.274 0.000 2.849 116 T HA 0.065 3.060 4.350 -2.259 0.000 0.289 116 T C -0.334 174.537 174.700 0.286 0.000 1.010 116 T CA 0.341 62.678 62.100 0.396 0.000 1.161 116 T CB -0.548 68.487 68.868 0.278 0.000 0.989 116 T HN 0.746 nan 8.240 nan 0.000 0.523 117 K N 3.872 124.488 120.400 0.361 0.000 2.565 117 K HA 0.529 3.493 4.320 -2.259 0.000 0.249 117 K C 0.420 177.149 176.600 0.214 0.000 0.958 117 K CA -0.776 55.652 56.287 0.235 0.000 0.806 117 K CB 1.177 33.778 32.500 0.168 0.000 1.194 117 K HN 0.836 nan 8.250 nan 0.000 0.434 118 G N 4.180 113.082 108.800 0.169 0.000 2.559 118 G HA2 0.150 2.755 3.960 -2.259 0.000 0.235 118 G HA3 0.150 2.755 3.960 -2.259 0.000 0.235 118 G C -2.313 172.595 174.900 0.012 0.000 1.266 118 G CA -0.734 44.434 45.100 0.113 0.000 0.847 118 G HN 0.458 nan 8.290 nan 0.000 0.583 119 P HA 0.262 nan 4.420 nan 0.000 0.281 119 P C -0.588 176.668 177.300 -0.073 0.000 1.249 119 P CA -0.436 62.644 63.100 -0.034 0.000 0.810 119 P CB 1.621 33.252 31.700 -0.115 0.000 1.008 120 S N 0.739 116.385 115.700 -0.089 0.000 2.442 120 S HA 0.380 3.495 4.470 -2.259 0.000 0.297 120 S C -0.099 174.228 174.600 -0.455 0.000 1.131 120 S CA -0.573 57.456 58.200 -0.286 0.000 1.092 120 S CB 0.685 63.755 63.200 -0.217 0.000 0.998 120 S HN 0.199 nan 8.310 nan 0.000 0.478 121 V N 4.870 124.436 119.914 -0.580 0.000 2.334 121 V HA 0.507 3.272 4.120 -2.259 0.000 0.281 121 V C -0.967 174.783 176.094 -0.573 0.000 1.016 121 V CA -0.585 61.451 62.300 -0.441 0.000 0.832 121 V CB 0.163 31.839 31.823 -0.245 0.000 0.999 121 V HN 0.705 nan 8.190 nan 0.000 0.439 122 F N 6.151 126.119 119.950 0.031 0.000 2.470 122 F HA 0.678 3.847 4.527 -2.263 0.000 0.329 122 F C -2.061 173.772 175.800 0.054 0.000 1.072 122 F CA -2.813 55.210 58.000 0.038 0.000 0.989 122 F CB 1.848 40.870 39.000 0.038 0.000 1.193 122 F HN 0.271 nan 8.300 nan 0.000 0.481 123 P HA 0.226 nan 4.420 nan 0.000 0.282 123 P C -0.977 176.433 177.300 0.183 0.000 1.249 123 P CA -0.370 62.848 63.100 0.197 0.000 0.806 123 P CB 1.675 33.476 31.700 0.168 0.000 0.984 124 L N 2.469 123.802 121.223 0.182 0.000 2.426 124 L HA 0.393 3.378 4.340 -2.259 0.000 0.255 124 L C 0.817 177.759 176.870 0.119 0.000 1.080 124 L CA -0.950 53.974 54.840 0.141 0.000 0.960 124 L CB -0.425 41.724 42.059 0.151 0.000 1.326 124 L HN 0.406 nan 8.230 nan 0.000 0.441 125 A N 4.634 127.514 122.820 0.100 0.000 2.477 125 A HA 0.543 3.507 4.320 -2.259 0.000 0.246 125 A C -1.935 175.680 177.584 0.051 0.000 1.078 125 A CA -0.654 51.432 52.037 0.082 0.000 0.770 125 A CB -0.497 18.549 19.000 0.076 0.000 1.011 125 A HN 0.444 nan 8.150 nan 0.000 0.494 126 P HA 0.130 nan 4.420 nan 0.000 0.271 126 P C 0.111 177.421 177.300 0.017 0.000 1.216 126 P CA -0.065 63.041 63.100 0.010 0.000 0.771 126 P CB 0.773 32.467 31.700 -0.009 0.000 0.864 127 S N 1.121 116.828 115.700 0.010 0.000 2.558 127 S HA -0.041 3.074 4.470 -2.259 0.000 0.288 127 S C 1.610 176.218 174.600 0.013 0.000 1.318 127 S CA 0.085 58.292 58.200 0.011 0.000 1.056 127 S CB 0.333 63.537 63.200 0.006 0.000 0.853 127 S HN 0.550 nan 8.310 nan 0.000 0.505 128 S N 2.910 118.619 115.700 0.015 0.000 2.402 128 S HA -0.178 2.936 4.470 -2.259 0.000 0.233 128 S C 1.614 176.221 174.600 0.012 0.000 1.030 128 S CA 1.644 59.854 58.200 0.015 0.000 1.003 128 S CB -0.469 62.740 63.200 0.014 0.000 0.813 128 S HN 0.816 nan 8.310 nan 0.000 0.477 129 K N 0.354 120.759 120.400 0.008 0.000 1.965 129 K HA 0.160 3.125 4.320 -2.259 0.000 0.214 129 K C 0.858 177.461 176.600 0.004 0.000 1.042 129 K CA 0.960 57.250 56.287 0.006 0.000 0.950 129 K CB -0.225 32.277 32.500 0.003 0.000 0.733 129 K HN 0.314 nan 8.250 nan 0.000 0.441 130 S N -2.470 113.231 115.700 0.001 0.000 2.655 130 S HA -0.000 3.114 4.470 -2.259 0.000 0.275 130 S C -0.210 174.386 174.600 -0.007 0.000 0.899 130 S CA -0.284 57.914 58.200 -0.003 0.000 1.080 130 S CB -0.049 63.150 63.200 -0.003 0.000 1.359 130 S HN 0.244 nan 8.310 nan 0.000 0.453 131 T N 1.693 116.239 114.554 -0.014 0.000 3.412 131 T HA 0.373 3.367 4.350 -2.259 0.000 0.193 131 T C 0.284 174.976 174.700 -0.014 0.000 0.810 131 T CA 0.365 62.456 62.100 -0.015 0.000 1.910 131 T CB -0.406 68.447 68.868 -0.024 0.000 1.974 131 T HN 0.578 nan 8.240 nan 0.000 0.443 132 S N 1.567 117.256 115.700 -0.018 0.000 2.543 132 S HA 0.502 3.616 4.470 -2.259 0.000 0.299 132 S C 0.532 175.123 174.600 -0.015 0.000 1.125 132 S CA -0.724 57.467 58.200 -0.016 0.000 1.098 132 S CB 0.298 63.487 63.200 -0.018 0.000 1.063 132 S HN 0.795 nan 8.310 nan 0.000 0.493 133 G N 1.895 110.689 108.800 -0.010 0.000 2.930 133 G HA2 0.186 2.791 3.960 -2.259 0.000 0.322 133 G HA3 0.186 2.791 3.960 -2.259 0.000 0.322 133 G C 1.119 176.014 174.900 -0.010 0.000 0.250 133 G CA 0.577 45.672 45.100 -0.008 0.000 1.215 133 G HN 1.252 nan 8.290 nan 0.000 0.231 134 G N 1.504 110.298 108.800 -0.010 0.000 2.981 134 G HA2 -0.013 2.592 3.960 -2.259 0.000 0.199 134 G HA3 -0.013 2.592 3.960 -2.259 0.000 0.199 134 G C 0.712 175.602 174.900 -0.016 0.000 1.586 134 G CA 0.483 45.577 45.100 -0.010 0.000 1.162 134 G HN 2.022 nan 8.290 nan 0.000 0.538 135 T N -1.248 113.291 114.554 -0.024 0.000 2.948 135 T HA 0.758 3.753 4.350 -2.259 0.000 0.285 135 T C -0.233 174.440 174.700 -0.046 0.000 1.019 135 T CA 0.425 62.502 62.100 -0.038 0.000 1.013 135 T CB 2.190 71.032 68.868 -0.044 0.000 1.117 135 T HN 1.384 nan 8.240 nan 0.000 0.533 136 S N -0.713 114.944 115.700 -0.071 0.000 2.541 136 S HA 0.687 3.802 4.470 -2.259 0.000 0.271 136 S C -1.315 173.213 174.600 -0.121 0.000 1.133 136 S CA -0.628 57.525 58.200 -0.078 0.000 0.876 136 S CB 1.145 64.304 63.200 -0.069 0.000 1.105 136 S HN 1.278 nan 8.310 nan 0.000 0.470 137 A N 3.708 126.469 122.820 -0.097 0.000 2.317 137 A HA 0.841 3.806 4.320 -2.259 0.000 0.327 137 A C -0.831 176.687 177.584 -0.110 0.000 1.178 137 A CA -0.615 51.355 52.037 -0.113 0.000 0.817 137 A CB 0.666 19.635 19.000 -0.052 0.000 1.189 137 A HN 1.145 nan 8.150 nan 0.000 0.489 138 L N -0.144 120.979 121.223 -0.168 0.000 2.469 138 L HA 1.053 4.037 4.340 -2.259 0.000 0.256 138 L C -0.178 176.656 176.870 -0.060 0.000 1.006 138 L CA -0.051 54.727 54.840 -0.104 0.000 0.832 138 L CB 0.798 42.764 42.059 -0.155 0.000 1.421 138 L HN 1.222 nan 8.230 nan 0.000 0.410 139 G N -0.360 108.541 108.800 0.167 0.000 2.634 139 G HA2 0.591 3.195 3.960 -2.259 0.000 0.309 139 G HA3 0.591 3.195 3.960 -2.259 0.000 0.309 139 G C -1.940 173.248 174.900 0.480 0.000 1.299 139 G CA -0.351 44.999 45.100 0.417 0.000 0.798 139 G HN 0.838 nan 8.290 nan 0.000 0.490 140 c N -0.104 118.749 118.600 0.423 0.000 2.547 140 c HA 0.720 3.935 4.570 -2.259 0.000 0.313 140 c C -0.254 173.948 174.090 0.187 0.000 1.191 140 c CA -0.524 55.934 56.329 0.215 0.000 1.474 140 c CB 0.870 43.385 42.510 0.008 0.000 2.081 140 c HN 0.690 nan 8.230 nan 0.000 0.476 141 L N 4.025 125.352 121.223 0.174 0.000 2.276 141 L HA 0.562 3.546 4.340 -2.259 0.000 0.286 141 L C -0.812 176.147 176.870 0.148 0.000 1.024 141 L CA -0.166 54.787 54.840 0.189 0.000 0.826 141 L CB 0.977 43.184 42.059 0.247 0.000 1.211 141 L HN 0.513 nan 8.230 nan 0.000 0.422 142 V N 6.085 126.083 119.914 0.139 0.000 2.284 142 V HA 0.232 2.997 4.120 -2.259 0.000 0.260 142 V C 0.284 176.512 176.094 0.223 0.000 1.084 142 V CA -0.394 61.978 62.300 0.121 0.000 0.894 142 V CB 0.873 32.757 31.823 0.103 0.000 1.119 142 V HN 0.636 nan 8.190 nan 0.000 0.484 143 K N 3.345 123.855 120.400 0.183 0.000 2.138 143 K HA 0.313 3.278 4.320 -2.259 0.000 0.263 143 K C -0.363 176.330 176.600 0.155 0.000 0.965 143 K CA -0.532 55.871 56.287 0.193 0.000 0.868 143 K CB 0.900 33.567 32.500 0.279 0.000 1.083 143 K HN 0.587 nan 8.250 nan 0.000 0.443 144 D N 2.521 122.967 120.400 0.077 0.000 2.803 144 D HA -0.231 3.054 4.640 -2.259 0.000 0.233 144 D C -1.048 175.298 176.300 0.077 0.000 1.182 144 D CA 1.244 55.262 54.000 0.031 0.000 0.726 144 D CB -1.245 39.588 40.800 0.055 0.000 0.987 144 D HN 0.498 nan 8.370 nan 0.000 0.412 145 Y N -1.139 119.196 120.300 0.058 0.000 2.587 145 Y HA 0.809 3.999 4.550 -2.267 0.000 0.337 145 Y C -0.945 175.088 175.900 0.222 0.000 1.065 145 Y CA -1.871 56.216 58.100 -0.022 0.000 1.126 145 Y CB 1.549 39.815 38.460 -0.322 0.000 1.279 145 Y HN -0.020 nan 8.280 nan 0.000 0.489 146 F N 3.351 123.483 119.950 0.303 0.000 2.669 146 F HA 0.604 3.776 4.527 -2.258 0.000 0.315 146 F C -3.043 173.032 175.800 0.458 0.000 1.109 146 F CA -1.955 56.281 58.000 0.394 0.000 1.028 146 F CB 2.155 41.275 39.000 0.200 0.000 1.287 146 F HN 0.482 nan 8.300 nan 0.000 0.452 147 P HA 0.243 nan 4.420 nan 0.000 0.332 147 P C -0.899 176.400 177.300 -0.001 0.000 1.298 147 P CA -0.158 62.476 63.100 -0.776 0.000 0.755 147 P CB 1.119 32.281 31.700 -0.898 0.000 1.465 148 E N 0.052 120.131 120.200 -0.201 0.000 2.374 148 E HA 0.296 3.291 4.350 -2.259 0.000 0.260 148 E C -1.756 174.810 176.600 -0.056 0.000 1.101 148 E CA -0.929 55.423 56.400 -0.080 0.000 0.907 148 E CB 0.057 29.569 29.700 -0.312 0.000 1.014 148 E HN 0.448 nan 8.360 nan 0.000 0.427 149 P HA 0.381 nan 4.420 nan 0.000 0.296 149 P C -1.168 176.091 177.300 -0.068 0.000 1.297 149 P CA -0.634 62.449 63.100 -0.028 0.000 0.947 149 P CB 1.675 33.337 31.700 -0.063 0.000 1.366 150 V N -3.019 116.781 119.914 -0.191 0.000 2.914 150 V HA 0.898 3.663 4.120 -2.259 0.000 0.314 150 V C -0.350 175.650 176.094 -0.156 0.000 1.084 150 V CA -0.579 61.562 62.300 -0.265 0.000 0.963 150 V CB 1.284 32.744 31.823 -0.605 0.000 1.025 150 V HN 0.866 nan 8.190 nan 0.000 0.432 151 T N 0.759 115.234 114.554 -0.132 0.000 2.885 151 T HA 0.857 3.852 4.350 -2.259 0.000 0.285 151 T C -0.790 173.844 174.700 -0.111 0.000 1.019 151 T CA -0.662 61.379 62.100 -0.098 0.000 1.010 151 T CB 1.673 70.493 68.868 -0.079 0.000 1.022 151 T HN 1.142 nan 8.240 nan 0.000 0.466 152 V N 2.445 122.303 119.914 -0.094 0.000 2.789 152 V HA 0.849 3.613 4.120 -2.259 0.000 0.311 152 V C -0.131 175.907 176.094 -0.094 0.000 1.073 152 V CA -0.736 61.485 62.300 -0.132 0.000 0.921 152 V CB 1.924 33.671 31.823 -0.126 0.000 1.009 152 V HN 1.353 nan 8.190 nan 0.000 0.426 153 S N 2.015 117.621 115.700 -0.156 0.000 2.651 153 S HA 0.836 3.951 4.470 -2.259 0.000 0.279 153 S C -1.965 172.553 174.600 -0.136 0.000 1.148 153 S CA -0.795 57.383 58.200 -0.037 0.000 0.837 153 S CB 1.975 65.165 63.200 -0.016 0.000 1.138 153 S HN 0.548 nan 8.310 nan 0.000 0.478 154 W N 0.887 122.200 121.300 0.022 0.000 2.702 154 W HA 0.559 3.853 4.660 -2.277 0.000 0.331 154 W C -0.151 176.400 176.519 0.053 0.000 1.049 154 W CA -0.275 57.100 57.345 0.050 0.000 1.230 154 W CB 1.070 30.573 29.460 0.071 0.000 1.408 154 W HN 0.839 nan 8.180 nan 0.000 0.492 155 N N 2.013 120.888 118.700 0.292 0.000 2.714 155 N HA -0.243 3.142 4.740 -2.259 0.000 0.252 155 N C 0.153 175.722 175.510 0.098 0.000 1.014 155 N CA 1.726 54.880 53.050 0.173 0.000 0.735 155 N CB -1.596 37.002 38.487 0.185 0.000 0.924 155 N HN 0.577 nan 8.380 nan 0.000 0.540 156 S N -2.855 112.880 115.700 0.058 0.000 3.561 156 S HA -0.165 2.950 4.470 -2.259 0.000 0.318 156 S C 1.322 175.947 174.600 0.041 0.000 1.181 156 S CA 1.828 60.045 58.200 0.029 0.000 0.916 156 S CB -1.524 61.686 63.200 0.017 0.000 0.966 156 S HN 1.610 nan 8.310 nan 0.000 0.550 157 G N -0.644 108.199 108.800 0.072 0.000 2.175 157 G HA2 -0.133 2.472 3.960 -2.259 0.000 0.244 157 G HA3 -0.133 2.472 3.960 -2.259 0.000 0.244 157 G C 0.900 175.846 174.900 0.076 0.000 0.982 157 G CA 0.988 46.131 45.100 0.071 0.000 0.641 157 G HN 1.607 nan 8.290 nan 0.000 0.527 158 A N -0.379 122.490 122.820 0.082 0.000 1.855 158 A HA 0.461 3.426 4.320 -2.259 0.000 0.215 158 A C 1.452 179.086 177.584 0.085 0.000 1.191 158 A CA 1.685 53.764 52.037 0.070 0.000 0.613 158 A CB -0.170 18.866 19.000 0.060 0.000 0.829 158 A HN 1.372 nan 8.150 nan 0.000 0.442 159 L N 1.967 123.267 121.223 0.129 0.000 2.433 159 L HA 0.242 3.227 4.340 -2.259 0.000 0.284 159 L C 1.240 178.173 176.870 0.104 0.000 1.120 159 L CA 1.212 56.127 54.840 0.124 0.000 0.879 159 L CB 0.188 42.359 42.059 0.187 0.000 1.232 159 L HN 0.465 nan 8.230 nan 0.000 0.454 160 T N -0.873 113.716 114.554 0.058 0.000 3.071 160 T HA 0.193 3.188 4.350 -2.259 0.000 0.239 160 T C 0.776 175.483 174.700 0.012 0.000 0.997 160 T CA 0.330 62.458 62.100 0.046 0.000 1.134 160 T CB -0.244 68.647 68.868 0.037 0.000 0.928 160 T HN 0.488 nan 8.240 nan 0.000 0.453 161 S N 1.251 116.950 115.700 -0.001 0.000 2.549 161 S HA 0.501 3.616 4.470 -2.259 0.000 0.279 161 S C 1.434 176.003 174.600 -0.050 0.000 1.321 161 S CA 0.043 58.232 58.200 -0.019 0.000 1.054 161 S CB 0.488 63.681 63.200 -0.013 0.000 0.899 161 S HN 1.203 nan 8.310 nan 0.000 0.497 162 G N 1.236 110.002 108.800 -0.057 0.000 2.175 162 G HA2 -0.221 2.383 3.960 -2.259 0.000 0.244 162 G HA3 -0.221 2.383 3.960 -2.259 0.000 0.244 162 G C -0.023 174.808 174.900 -0.115 0.000 0.982 162 G CA -0.108 44.938 45.100 -0.090 0.000 0.641 162 G HN 0.714 nan 8.290 nan 0.000 0.527 163 V N 0.548 120.411 119.914 -0.085 0.000 2.539 163 V HA 0.744 3.509 4.120 -2.259 0.000 0.292 163 V C 0.048 176.148 176.094 0.011 0.000 1.045 163 V CA -0.379 61.879 62.300 -0.070 0.000 0.945 163 V CB 1.727 33.539 31.823 -0.019 0.000 0.993 163 V HN 0.518 nan 8.190 nan 0.000 0.464 164 H N 1.456 120.458 119.070 -0.114 0.000 2.966 164 H HA 0.515 4.666 4.556 -0.675 0.000 0.347 164 H C -0.828 174.373 175.328 -0.212 0.000 1.048 164 H CA -0.192 55.719 56.048 -0.229 0.000 1.295 164 H CB 1.778 31.283 29.762 -0.427 0.000 1.744 164 H HN 0.621 nan 8.280 nan 0.000 0.513 165 T N 6.386 120.549 114.554 -0.652 0.000 2.772 165 T HA 0.299 3.294 4.350 -2.259 0.000 0.288 165 T C -0.325 174.051 174.700 -0.541 0.000 0.994 165 T CA -0.432 61.473 62.100 -0.326 0.000 0.951 165 T CB -0.206 68.587 68.868 -0.125 0.000 0.933 165 T HN 0.267 nan 8.240 nan 0.000 0.447 166 F N 3.419 123.289 119.950 -0.134 0.000 2.403 166 F HA 0.388 3.981 4.527 -1.556 0.000 0.320 166 F C -1.552 174.259 175.800 0.018 0.000 1.176 166 F CA -2.089 55.908 58.000 -0.004 0.000 1.206 166 F CB -0.168 38.914 39.000 0.136 0.000 1.235 166 F HN 0.340 nan 8.300 nan 0.000 0.565 167 P HA 0.246 nan 4.420 nan 0.000 0.272 167 P C -1.092 176.315 177.300 0.178 0.000 1.240 167 P CA -0.395 62.804 63.100 0.164 0.000 0.791 167 P CB 0.494 32.285 31.700 0.153 0.000 0.978 168 A N 1.077 123.980 122.820 0.138 0.000 2.271 168 A HA 0.490 3.455 4.320 -2.259 0.000 0.288 168 A C -0.426 177.252 177.584 0.157 0.000 1.094 168 A CA -0.377 51.752 52.037 0.153 0.000 0.828 168 A CB 0.379 19.454 19.000 0.126 0.000 1.091 168 A HN 0.381 nan 8.150 nan 0.000 0.493 169 V N 1.100 121.105 119.914 0.153 0.000 2.581 169 V HA 0.432 3.196 4.120 -2.259 0.000 0.303 169 V C -0.977 175.196 176.094 0.132 0.000 1.041 169 V CA -0.562 61.810 62.300 0.120 0.000 0.907 169 V CB 1.641 33.500 31.823 0.060 0.000 0.994 169 V HN 0.780 nan 8.190 nan 0.000 0.442 170 L N 5.820 127.092 121.223 0.081 0.000 2.283 170 L HA 0.494 3.479 4.340 -2.259 0.000 0.281 170 L C 0.184 176.994 176.870 -0.099 0.000 1.033 170 L CA 0.317 55.104 54.840 -0.089 0.000 0.848 170 L CB 1.016 43.036 42.059 -0.065 0.000 1.226 170 L HN 0.713 nan 8.230 nan 0.000 0.429 171 Q N 1.522 121.245 119.800 -0.129 0.000 2.471 171 Q HA 0.169 3.154 4.340 -2.259 0.000 0.223 171 Q C 1.381 177.322 176.000 -0.097 0.000 1.045 171 Q CA 0.456 56.206 55.803 -0.089 0.000 0.956 171 Q CB 0.694 29.385 28.738 -0.078 0.000 1.249 171 Q HN 0.812 nan 8.270 nan 0.000 0.549 172 S N -0.304 115.355 115.700 -0.067 0.000 2.400 172 S HA -0.213 2.902 4.470 -2.259 0.000 0.232 172 S C 1.859 176.412 174.600 -0.079 0.000 1.025 172 S CA 1.374 59.537 58.200 -0.061 0.000 0.993 172 S CB -0.575 62.599 63.200 -0.043 0.000 0.808 172 S HN 0.710 nan 8.310 nan 0.000 0.478 173 S N 1.158 116.808 115.700 -0.084 0.000 2.493 173 S HA 0.174 3.289 4.470 -2.259 0.000 0.243 173 S C 1.828 176.347 174.600 -0.135 0.000 0.991 173 S CA 1.034 59.178 58.200 -0.093 0.000 0.957 173 S CB -1.288 61.865 63.200 -0.078 0.000 0.756 173 S HN 1.625 nan 8.310 nan 0.000 0.521 174 G N 0.290 108.993 108.800 -0.163 0.000 2.199 174 G HA2 -0.234 2.370 3.960 -2.259 0.000 0.254 174 G HA3 -0.234 2.370 3.960 -2.259 0.000 0.254 174 G C -0.014 174.710 174.900 -0.293 0.000 0.982 174 G CA 0.382 45.351 45.100 -0.218 0.000 0.632 174 G HN 0.574 nan 8.290 nan 0.000 0.529 175 L N -0.581 120.491 121.223 -0.252 0.000 2.387 175 L HA 0.725 3.710 4.340 -2.259 0.000 0.266 175 L C 0.410 177.050 176.870 -0.384 0.000 1.059 175 L CA -1.436 53.272 54.840 -0.220 0.000 0.801 175 L CB 0.697 42.694 42.059 -0.104 0.000 1.223 175 L HN 0.029 nan 8.230 nan 0.000 0.456 176 Y N -0.353 119.795 120.300 -0.253 0.000 2.387 176 Y HA 0.486 3.680 4.550 -2.260 0.000 0.330 176 Y C 0.230 175.757 175.900 -0.621 0.000 1.133 176 Y CA -0.352 57.444 58.100 -0.507 0.000 1.152 176 Y CB 2.073 40.029 38.460 -0.839 0.000 1.215 176 Y HN 0.417 nan 8.280 nan 0.000 0.466 177 S N 2.541 118.160 115.700 -0.136 0.000 2.540 177 S HA 0.801 3.916 4.470 -2.259 0.000 0.275 177 S C -1.787 172.892 174.600 0.131 0.000 1.123 177 S CA -0.658 57.548 58.200 0.011 0.000 0.907 177 S CB 1.512 64.736 63.200 0.039 0.000 1.081 177 S HN 0.526 nan 8.310 nan 0.000 0.476 178 L N 0.056 121.414 121.223 0.224 0.000 2.540 178 L HA 0.944 3.929 4.340 -2.259 0.000 0.256 178 L C -0.880 176.116 176.870 0.210 0.000 1.001 178 L CA -0.411 54.564 54.840 0.224 0.000 0.843 178 L CB 1.476 43.698 42.059 0.270 0.000 1.436 178 L HN 0.469 nan 8.230 nan 0.000 0.410 179 S N 0.330 116.172 115.700 0.238 0.000 2.600 179 S HA 0.875 3.990 4.470 -2.259 0.000 0.300 179 S C -0.955 173.886 174.600 0.403 0.000 1.087 179 S CA -0.569 57.794 58.200 0.272 0.000 0.965 179 S CB 1.660 64.976 63.200 0.193 0.000 1.089 179 S HN 0.938 nan 8.310 nan 0.000 0.496 180 S N 1.449 117.376 115.700 0.378 0.000 2.677 180 S HA 0.708 3.823 4.470 -2.259 0.000 0.283 180 S C -0.852 174.058 174.600 0.517 0.000 1.159 180 S CA -0.608 57.834 58.200 0.404 0.000 1.001 180 S CB 0.387 63.788 63.200 0.335 0.000 1.032 180 S HN 0.819 nan 8.310 nan 0.000 0.487 181 V N 2.158 122.299 119.914 0.379 0.000 3.074 181 V HA 1.018 3.782 4.120 -2.259 0.000 0.314 181 V C -0.590 175.442 176.094 -0.103 0.000 1.117 181 V CA -0.773 61.639 62.300 0.187 0.000 1.014 181 V CB 1.497 33.443 31.823 0.206 0.000 1.057 181 V HN 0.832 nan 8.190 nan 0.000 0.438 182 V N 0.538 120.233 119.914 -0.365 0.000 2.932 182 V HA 0.678 3.443 4.120 -2.259 0.000 0.307 182 V C -0.320 175.552 176.094 -0.371 0.000 1.147 182 V CA 0.136 62.152 62.300 -0.473 0.000 0.951 182 V CB 2.612 33.882 31.823 -0.922 0.000 1.031 182 V HN 1.184 nan 8.190 nan 0.000 0.426 183 T N 5.750 120.149 114.554 -0.259 0.000 2.767 183 T HA 0.664 3.658 4.350 -2.259 0.000 0.288 183 T C -0.438 174.131 174.700 -0.219 0.000 0.963 183 T CA -0.098 61.882 62.100 -0.201 0.000 1.019 183 T CB 1.094 69.891 68.868 -0.119 0.000 0.923 183 T HN 1.140 nan 8.240 nan 0.000 0.468 184 V N 1.733 121.508 119.914 -0.232 0.000 3.040 184 V HA 0.794 3.559 4.120 -2.259 0.000 0.312 184 V C -2.885 173.149 176.094 -0.099 0.000 1.115 184 V CA -3.288 58.898 62.300 -0.190 0.000 0.998 184 V CB 1.995 33.608 31.823 -0.351 0.000 1.042 184 V HN 0.518 nan 8.190 nan 0.000 0.433 185 P HA 0.134 nan 4.420 nan 0.000 0.266 185 P C 0.792 178.092 177.300 -0.000 0.000 1.215 185 P CA 0.394 63.488 63.100 -0.010 0.000 0.763 185 P CB 1.172 32.880 31.700 0.013 0.000 0.806 186 S N 2.317 118.012 115.700 -0.009 0.000 2.461 186 S HA -0.163 2.951 4.470 -2.259 0.000 0.246 186 S C 1.807 176.419 174.600 0.020 0.000 1.007 186 S CA 1.907 60.107 58.200 -0.001 0.000 0.976 186 S CB -0.557 62.641 63.200 -0.005 0.000 0.763 186 S HN 0.698 nan 8.310 nan 0.000 0.508 187 S N 1.458 117.173 115.700 0.025 0.000 2.425 187 S HA -0.033 3.082 4.470 -2.259 0.000 0.225 187 S C 1.929 176.559 174.600 0.051 0.000 1.024 187 S CA 0.732 58.951 58.200 0.032 0.000 0.951 187 S CB -0.519 62.695 63.200 0.023 0.000 0.796 187 S HN 0.607 nan 8.310 nan 0.000 0.498 188 S N 1.641 117.387 115.700 0.076 0.000 2.442 188 S HA 0.078 3.193 4.470 -2.259 0.000 0.236 188 S C 0.530 175.224 174.600 0.156 0.000 1.007 188 S CA -0.016 58.254 58.200 0.118 0.000 0.965 188 S CB -0.949 62.367 63.200 0.193 0.000 0.773 188 S HN 0.318 nan 8.310 nan 0.000 0.504 189 L N 2.775 124.084 121.223 0.142 0.000 2.562 189 L HA 0.432 3.417 4.340 -2.259 0.000 0.271 189 L C 1.583 178.509 176.870 0.094 0.000 1.167 189 L CA 1.422 56.347 54.840 0.141 0.000 0.917 189 L CB -0.416 41.692 42.059 0.083 0.000 1.187 189 L HN 0.485 nan 8.230 nan 0.000 0.482 190 G N 1.750 110.606 108.800 0.093 0.000 2.279 190 G HA2 -0.324 2.280 3.960 -2.259 0.000 0.223 190 G HA3 -0.324 2.280 3.960 -2.259 0.000 0.223 190 G C 0.839 175.758 174.900 0.033 0.000 1.015 190 G CA 0.629 45.762 45.100 0.056 0.000 0.621 190 G HN 0.736 nan 8.290 nan 0.000 0.506 191 T N -3.108 111.462 114.554 0.028 0.000 2.959 191 T HA 0.461 3.455 4.350 -2.259 0.000 0.254 191 T C 0.680 175.358 174.700 -0.037 0.000 1.003 191 T CA 0.891 62.992 62.100 0.001 0.000 0.950 191 T CB 0.672 69.544 68.868 0.007 0.000 1.090 191 T HN 0.267 nan 8.240 nan 0.000 0.503 192 Q N 2.061 121.823 119.800 -0.062 0.000 2.333 192 Q HA 0.426 3.411 4.340 -2.259 0.000 0.268 192 Q C -1.067 174.700 176.000 -0.390 0.000 1.007 192 Q CA -0.078 55.584 55.803 -0.236 0.000 0.810 192 Q CB 2.103 30.676 28.738 -0.275 0.000 1.264 192 Q HN 0.299 nan 8.270 nan 0.000 0.452 193 T N 3.469 117.810 114.554 -0.354 0.000 2.869 193 T HA 0.380 3.375 4.350 -2.259 0.000 0.295 193 T C -0.759 173.691 174.700 -0.416 0.000 0.987 193 T CA 0.115 62.069 62.100 -0.243 0.000 1.109 193 T CB 0.149 68.958 68.868 -0.099 0.000 0.932 193 T HN 0.222 nan 8.240 nan 0.000 0.518 194 Y N 2.302 122.680 120.300 0.129 0.000 2.331 194 Y HA 0.575 3.773 4.550 -2.253 0.000 0.334 194 Y C 0.079 176.155 175.900 0.294 0.000 0.960 194 Y CA -1.076 57.162 58.100 0.230 0.000 1.130 194 Y CB 0.990 39.577 38.460 0.212 0.000 1.164 194 Y HN 0.453 nan 8.280 nan 0.000 0.458 195 I N 3.928 124.744 120.570 0.410 0.000 2.466 195 I HA 0.389 3.204 4.170 -2.259 0.000 0.289 195 I C -0.636 175.440 176.117 -0.068 0.000 1.026 195 I CA -0.946 60.449 61.300 0.158 0.000 1.078 195 I CB 1.413 39.446 38.000 0.055 0.000 1.249 195 I HN 0.650 nan 8.210 nan 0.000 0.429 196 c N 2.890 121.156 118.600 -0.557 0.000 2.330 196 c HA 0.602 3.817 4.570 -2.259 0.000 0.344 196 c C -0.195 173.577 174.090 -0.530 0.000 1.273 196 c CA -0.817 54.828 56.329 -1.140 0.000 1.879 196 c CB -0.375 41.080 42.510 -1.759 0.000 2.376 196 c HN 0.789 nan 8.230 nan 0.000 0.534 197 N N 1.959 120.411 118.700 -0.413 0.000 2.437 197 N HA 0.581 3.965 4.740 -2.259 0.000 0.259 197 N C -0.941 174.433 175.510 -0.227 0.000 0.983 197 N CA -0.459 52.449 53.050 -0.236 0.000 0.937 197 N CB 1.693 40.093 38.487 -0.144 0.000 1.122 197 N HN 0.651 nan 8.380 nan 0.000 0.499 198 V N 2.072 121.870 119.914 -0.193 0.000 2.459 198 V HA 0.464 3.228 4.120 -2.259 0.000 0.295 198 V C -0.289 175.730 176.094 -0.125 0.000 1.029 198 V CA -0.808 61.389 62.300 -0.171 0.000 0.874 198 V CB 1.473 33.188 31.823 -0.181 0.000 0.985 198 V HN 0.719 nan 8.190 nan 0.000 0.438 199 N N 2.695 121.327 118.700 -0.114 0.000 2.249 199 N HA 0.358 3.743 4.740 -2.259 0.000 0.296 199 N C -1.388 174.087 175.510 -0.058 0.000 1.051 199 N CA -0.423 52.580 53.050 -0.079 0.000 0.815 199 N CB 1.976 40.417 38.487 -0.078 0.000 1.487 199 N HN 0.931 nan 8.380 nan 0.000 0.475 200 H N 3.882 122.857 119.070 -0.157 0.000 2.808 200 H HA 0.135 3.336 4.556 -2.260 0.000 0.268 200 H C 0.198 175.465 175.328 -0.103 0.000 1.306 200 H CA -0.395 55.548 56.048 -0.175 0.000 1.565 200 H CB 0.887 30.525 29.762 -0.206 0.000 1.632 200 H HN 0.481 nan 8.280 nan 0.000 0.525 201 K N 2.969 123.210 120.400 -0.265 0.000 2.103 201 K HA -0.056 2.908 4.320 -2.259 0.000 0.207 201 K C -1.089 175.326 176.600 -0.308 0.000 1.048 201 K CA 0.847 56.997 56.287 -0.228 0.000 0.930 201 K CB -0.764 31.640 32.500 -0.161 0.000 0.716 201 K HN 0.494 nan 8.250 nan 0.000 0.444 202 P HA -0.124 nan 4.420 nan 0.000 0.217 202 P C 0.736 177.893 177.300 -0.238 0.000 1.148 202 P CA 1.633 64.491 63.100 -0.404 0.000 0.834 202 P CB 0.014 31.392 31.700 -0.537 0.000 0.783 203 S N -3.106 112.444 115.700 -0.250 0.000 2.664 203 S HA 0.150 3.265 4.470 -2.259 0.000 0.245 203 S C 0.299 174.902 174.600 0.005 0.000 1.019 203 S CA -0.579 57.627 58.200 0.011 0.000 0.996 203 S CB -1.039 62.295 63.200 0.224 0.000 0.878 203 S HN 0.011 nan 8.310 nan 0.000 0.493 204 N N 1.372 120.041 118.700 -0.052 0.000 2.707 204 N HA -0.125 3.260 4.740 -2.259 0.000 0.253 204 N C -0.952 174.553 175.510 -0.008 0.000 0.998 204 N CA 1.409 54.439 53.050 -0.033 0.000 0.751 204 N CB -1.851 36.624 38.487 -0.020 0.000 0.920 204 N HN 0.554 nan 8.380 nan 0.000 0.539 205 T N 0.857 115.416 114.554 0.008 0.000 2.807 205 T HA 0.476 3.471 4.350 -2.259 0.000 0.279 205 T C 0.346 175.041 174.700 -0.008 0.000 0.993 205 T CA -0.526 61.586 62.100 0.020 0.000 0.970 205 T CB 2.234 71.145 68.868 0.072 0.000 0.950 205 T HN 0.021 nan 8.240 nan 0.000 0.441 206 K N 2.162 122.546 120.400 -0.027 0.000 2.471 206 K HA 0.677 3.641 4.320 -2.259 0.000 0.252 206 K C -1.431 175.133 176.600 -0.059 0.000 0.938 206 K CA -0.750 55.509 56.287 -0.047 0.000 0.796 206 K CB 2.430 34.903 32.500 -0.046 0.000 1.161 206 K HN 0.289 nan 8.250 nan 0.000 0.425 207 V N 2.537 122.401 119.914 -0.083 0.000 2.487 207 V HA 0.254 3.018 4.120 -2.259 0.000 0.298 207 V C -0.997 175.029 176.094 -0.113 0.000 1.028 207 V CA -0.833 61.409 62.300 -0.096 0.000 0.860 207 V CB 1.891 33.642 31.823 -0.119 0.000 0.991 207 V HN 0.691 nan 8.190 nan 0.000 0.427 208 D N 3.711 124.054 120.400 -0.094 0.000 2.477 208 D HA 0.323 3.607 4.640 -2.259 0.000 0.239 208 D C -0.245 176.004 176.300 -0.086 0.000 1.102 208 D CA -0.482 53.460 54.000 -0.096 0.000 0.901 208 D CB 1.618 42.379 40.800 -0.064 0.000 1.026 208 D HN 0.315 nan 8.370 nan 0.000 0.515 209 K N 1.709 122.039 120.400 -0.116 0.000 2.211 209 K HA 0.207 3.172 4.320 -2.259 0.000 0.275 209 K C -0.294 176.287 176.600 -0.031 0.000 1.024 209 K CA -0.663 55.577 56.287 -0.078 0.000 0.887 209 K CB 0.917 33.356 32.500 -0.102 0.000 1.084 209 K HN 0.033 nan 8.250 nan 0.000 0.463 210 K N 3.651 124.065 120.400 0.023 0.000 2.201 210 K HA 0.291 3.255 4.320 -2.259 0.000 0.278 210 K C -1.157 175.518 176.600 0.126 0.000 1.027 210 K CA -0.684 55.652 56.287 0.081 0.000 0.909 210 K CB 0.877 33.414 32.500 0.062 0.000 1.062 210 K HN 0.357 nan 8.250 nan 0.000 0.465 211 V N 4.829 124.871 119.914 0.213 0.000 2.311 211 V HA 0.240 3.005 4.120 -2.259 0.000 0.275 211 V C -0.322 175.899 176.094 0.211 0.000 1.022 211 V CA -0.688 61.749 62.300 0.230 0.000 0.830 211 V CB 0.889 32.913 31.823 0.336 0.000 1.012 211 V HN 0.850 nan 8.190 nan 0.000 0.452 212 E N 5.076 125.367 120.200 0.151 0.000 2.227 212 E HA 0.462 3.456 4.350 -2.259 0.000 0.268 212 E C -2.540 174.124 176.600 0.107 0.000 0.990 212 E CA -2.082 54.394 56.400 0.127 0.000 0.856 212 E CB 1.409 31.166 29.700 0.094 0.000 1.159 212 E HN 0.444 nan 8.360 nan 0.000 0.401 213 P HA -0.026 nan 4.420 nan 0.000 0.268 213 P C -0.364 176.970 177.300 0.057 0.000 1.204 213 P CA 0.149 63.291 63.100 0.070 0.000 0.768 213 P CB 0.516 32.255 31.700 0.064 0.000 0.842 214 K N 0.000 120.429 120.400 0.049 0.000 2.780 214 K HA 0.000 2.965 4.320 -2.259 0.000 0.191 214 K CA 0.000 56.312 56.287 0.041 0.000 0.838 214 K CB 0.000 32.520 32.500 0.033 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543