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 3kps_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVSQSPRYKV AKRGQDVALR cDPISGHVSL FWYQQALGQG PEFLTYFQNE DATA SEQUENCE AQLDKSGLPS DRFFAERPEG SVSTLKIQRT QQEDSAVYLc ASSLGQAYXX DATA SEQUENCE XXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VSTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 3 G C 0.000 174.851 174.900 -0.081 0.000 0.946 3 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 4 V N 2.280 122.166 119.914 -0.046 0.000 2.572 4 V HA 0.495 4.610 4.120 -0.008 0.000 0.291 4 V C 0.701 176.774 176.094 -0.035 0.000 1.039 4 V CA 0.389 62.657 62.300 -0.053 0.000 1.055 4 V CB 0.751 32.557 31.823 -0.030 0.000 0.969 4 V HN 1.020 nan 8.190 nan 0.000 0.482 5 S N 4.706 120.377 115.700 -0.049 0.000 2.607 5 S HA 0.781 5.246 4.470 -0.008 0.000 0.303 5 S C -0.915 173.664 174.600 -0.036 0.000 1.086 5 S CA -0.921 57.259 58.200 -0.034 0.000 0.995 5 S CB 2.063 65.246 63.200 -0.028 0.000 1.084 5 S HN 0.697 nan 8.310 nan 0.000 0.507 6 Q N 0.898 120.685 119.800 -0.023 0.000 2.305 6 Q HA 0.617 4.953 4.340 -0.008 0.000 0.271 6 Q C -1.435 174.563 176.000 -0.003 0.000 1.046 6 Q CA -0.651 55.152 55.803 -0.000 0.000 0.798 6 Q CB 2.436 31.180 28.738 0.010 0.000 1.286 6 Q HN 0.941 nan 8.270 nan 0.000 0.435 7 S N 0.887 116.600 115.700 0.022 0.000 2.549 7 S HA 0.762 5.227 4.470 -0.008 0.000 0.280 7 S C -2.798 171.820 174.600 0.029 0.000 1.109 7 S CA -1.518 56.686 58.200 0.008 0.000 0.905 7 S CB 2.016 65.223 63.200 0.012 0.000 1.081 7 S HN 0.305 nan 8.310 nan 0.000 0.477 8 P HA 0.355 nan 4.420 nan 0.000 0.274 8 P C 0.334 177.574 177.300 -0.099 0.000 1.237 8 P CA -0.583 62.504 63.100 -0.021 0.000 0.793 8 P CB 0.724 32.427 31.700 0.005 0.000 0.977 9 R N 0.577 120.961 120.500 -0.194 0.000 2.075 9 R HA -0.006 4.329 4.340 -0.008 0.000 0.232 9 R C 0.399 176.257 176.300 -0.737 0.000 1.126 9 R CA 1.515 57.342 56.100 -0.455 0.000 0.963 9 R CB -0.660 29.328 30.300 -0.519 0.000 0.858 9 R HN 0.586 nan 8.270 nan 0.000 0.435 10 Y N -0.718 119.362 120.300 -0.367 0.000 2.536 10 Y HA 0.466 5.011 4.550 -0.008 0.000 0.347 10 Y C -0.178 175.676 175.900 -0.077 0.000 1.000 10 Y CA -1.251 56.634 58.100 -0.358 0.000 1.051 10 Y CB 1.871 39.979 38.460 -0.588 0.000 1.259 10 Y HN -0.321 nan 8.280 nan 0.000 0.468 11 K N 1.400 121.951 120.400 0.252 0.000 2.619 11 K HA 0.523 4.839 4.320 -0.008 0.000 0.251 11 K C -2.307 174.446 176.600 0.254 0.000 0.987 11 K CA -0.447 55.965 56.287 0.209 0.000 0.844 11 K CB 1.700 34.270 32.500 0.117 0.000 1.237 11 K HN 0.501 nan 8.250 nan 0.000 0.447 12 V N 3.558 123.556 119.914 0.140 0.000 2.427 12 V HA 0.911 5.026 4.120 -0.008 0.000 0.286 12 V C -0.882 175.260 176.094 0.081 0.000 1.034 12 V CA -0.145 62.191 62.300 0.061 0.000 0.893 12 V CB 1.150 32.960 31.823 -0.023 0.000 0.982 12 V HN 0.889 nan 8.190 nan 0.000 0.452 13 A N 6.185 129.057 122.820 0.087 0.000 2.386 13 A HA 0.646 4.961 4.320 -0.008 0.000 0.311 13 A C -0.506 177.130 177.584 0.086 0.000 1.068 13 A CA -0.864 51.218 52.037 0.075 0.000 0.743 13 A CB 1.377 20.410 19.000 0.055 0.000 1.258 13 A HN 0.808 nan 8.150 nan 0.000 0.429 14 K N 1.618 122.063 120.400 0.074 0.000 2.322 14 K HA 0.116 4.431 4.320 -0.008 0.000 0.283 14 K C 0.163 176.796 176.600 0.055 0.000 1.042 14 K CA -0.556 55.774 56.287 0.073 0.000 0.958 14 K CB 0.439 32.976 32.500 0.062 0.000 0.984 14 K HN 0.759 nan 8.250 nan 0.000 0.473 15 R N 2.324 122.861 120.500 0.061 0.000 2.502 15 R HA -0.080 4.255 4.340 -0.008 0.000 0.292 15 R C 0.575 176.892 176.300 0.029 0.000 0.998 15 R CA 1.813 57.942 56.100 0.048 0.000 1.056 15 R CB -0.210 30.122 30.300 0.054 0.000 0.939 15 R HN 1.031 nan 8.270 nan 0.000 0.411 16 G N 3.148 111.957 108.800 0.014 0.000 2.279 16 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.223 16 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.223 16 G C -0.081 174.812 174.900 -0.011 0.000 1.015 16 G CA 0.337 45.438 45.100 0.001 0.000 0.621 16 G HN 0.700 nan 8.290 nan 0.000 0.506 17 Q N 1.163 120.959 119.800 -0.006 0.000 2.260 17 Q HA 0.648 4.984 4.340 -0.008 0.000 0.238 17 Q C -0.888 175.088 176.000 -0.040 0.000 0.948 17 Q CA -0.450 55.344 55.803 -0.016 0.000 0.895 17 Q CB 1.030 29.768 28.738 0.001 0.000 1.218 17 Q HN 0.195 nan 8.270 nan 0.000 0.470 18 D N 0.464 120.834 120.400 -0.050 0.000 2.283 18 D HA 0.483 5.118 4.640 -0.008 0.000 0.248 18 D C -0.687 175.570 176.300 -0.072 0.000 1.072 18 D CA -0.355 53.598 54.000 -0.078 0.000 0.929 18 D CB 1.619 42.372 40.800 -0.079 0.000 1.182 18 D HN 0.537 nan 8.370 nan 0.000 0.433 19 V N -2.550 117.303 119.914 -0.103 0.000 3.012 19 V HA 0.918 5.033 4.120 -0.008 0.000 0.307 19 V C -1.197 174.826 176.094 -0.117 0.000 1.166 19 V CA -1.165 61.080 62.300 -0.092 0.000 0.974 19 V CB 1.620 33.388 31.823 -0.091 0.000 1.040 19 V HN 0.626 nan 8.190 nan 0.000 0.428 20 A N 4.278 127.047 122.820 -0.084 0.000 2.356 20 A HA 0.921 5.236 4.320 -0.008 0.000 0.310 20 A C -0.920 176.622 177.584 -0.069 0.000 1.075 20 A CA -0.740 51.245 52.037 -0.086 0.000 0.746 20 A CB 1.395 20.369 19.000 -0.044 0.000 1.221 20 A HN 1.033 nan 8.150 nan 0.000 0.443 21 L N 1.956 123.118 121.223 -0.103 0.000 2.329 21 L HA 0.644 4.979 4.340 -0.008 0.000 0.279 21 L C 0.355 177.297 176.870 0.120 0.000 1.014 21 L CA -0.635 54.199 54.840 -0.010 0.000 0.814 21 L CB 1.800 43.820 42.059 -0.066 0.000 1.257 21 L HN 0.830 nan 8.230 nan 0.000 0.424 22 R N 1.459 122.076 120.500 0.196 0.000 2.589 22 R HA 0.638 4.973 4.340 -0.008 0.000 0.293 22 R C -1.553 174.891 176.300 0.240 0.000 0.963 22 R CA -0.378 55.842 56.100 0.200 0.000 0.905 22 R CB 2.033 32.388 30.300 0.090 0.000 1.144 22 R HN 0.737 nan 8.270 nan 0.000 0.459 23 c N 3.141 121.852 118.600 0.185 0.000 2.481 23 c HA 0.455 5.020 4.570 -0.008 0.000 0.324 23 c C -1.464 172.601 174.090 -0.042 0.000 1.170 23 c CA -0.658 55.673 56.329 0.003 0.000 1.361 23 c CB 0.992 43.359 42.510 -0.240 0.000 1.977 23 c HN 0.841 nan 8.230 nan 0.000 0.459 24 D N 7.912 128.277 120.400 -0.059 0.000 2.373 24 D HA 0.442 5.077 4.640 -0.008 0.000 0.227 24 D C -2.132 174.107 176.300 -0.102 0.000 1.091 24 D CA -0.622 53.335 54.000 -0.072 0.000 0.840 24 D CB 1.658 42.425 40.800 -0.055 0.000 1.060 24 D HN 0.494 nan 8.370 nan 0.000 0.502 25 P HA 0.214 nan 4.420 nan 0.000 0.278 25 P C 0.027 177.217 177.300 -0.183 0.000 1.258 25 P CA -0.586 62.433 63.100 -0.135 0.000 0.811 25 P CB 1.120 32.757 31.700 -0.105 0.000 1.063 26 I N 0.576 120.964 120.570 -0.303 0.000 2.668 26 I HA -0.068 4.097 4.170 -0.008 0.000 0.285 26 I C 1.441 177.318 176.117 -0.400 0.000 1.168 26 I CA 0.424 61.445 61.300 -0.464 0.000 1.424 26 I CB -0.057 37.404 38.000 -0.899 0.000 1.377 26 I HN 0.328 nan 8.210 nan 0.000 0.560 27 S N 5.229 120.777 115.700 -0.254 0.000 2.546 27 S HA 0.278 4.744 4.470 -0.008 0.000 0.290 27 S C 1.063 175.595 174.600 -0.115 0.000 1.262 27 S CA 0.579 58.689 58.200 -0.149 0.000 1.083 27 S CB -0.013 63.120 63.200 -0.111 0.000 0.859 27 S HN 1.068 nan 8.310 nan 0.000 0.495 28 G N 3.951 112.728 108.800 -0.039 0.000 2.213 28 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.226 28 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.226 28 G C -0.166 174.817 174.900 0.139 0.000 0.992 28 G CA -0.028 45.090 45.100 0.030 0.000 0.632 28 G HN 0.798 nan 8.290 nan 0.000 0.511 29 H N 0.543 119.573 119.070 -0.066 0.000 2.767 29 H HA 0.486 5.036 4.556 -0.010 0.000 0.316 29 H C 1.681 176.999 175.328 -0.016 0.000 1.059 29 H CA 0.343 56.368 56.048 -0.038 0.000 1.461 29 H CB 1.561 31.300 29.762 -0.039 0.000 1.475 29 H HN 0.019 nan 8.280 nan 0.000 0.531 30 V N 2.129 122.089 119.914 0.078 0.000 2.488 30 V HA -0.075 4.040 4.120 -0.008 0.000 0.246 30 V C 0.845 176.967 176.094 0.047 0.000 1.046 30 V CA 1.292 63.622 62.300 0.050 0.000 1.053 30 V CB 0.003 31.856 31.823 0.050 0.000 0.679 30 V HN 0.527 nan 8.190 nan 0.000 0.458 31 S N 0.127 115.890 115.700 0.105 0.000 2.489 31 S HA 0.713 5.178 4.470 -0.008 0.000 0.291 31 S C -0.683 173.965 174.600 0.079 0.000 1.151 31 S CA -0.238 58.030 58.200 0.112 0.000 1.082 31 S CB 1.983 65.411 63.200 0.381 0.000 1.019 31 S HN 0.279 nan 8.310 nan 0.000 0.492 32 L N 3.128 124.263 121.223 -0.145 0.000 2.408 32 L HA 0.714 5.049 4.340 -0.008 0.000 0.268 32 L C -2.001 174.772 176.870 -0.162 0.000 0.986 32 L CA -0.636 54.165 54.840 -0.065 0.000 0.820 32 L CB 1.229 43.230 42.059 -0.097 0.000 1.303 32 L HN 0.605 nan 8.230 nan 0.000 0.411 33 F N 2.156 122.170 119.950 0.108 0.000 2.547 33 F HA 0.416 4.940 4.527 -0.006 0.000 0.316 33 F C -1.068 174.711 175.800 -0.035 0.000 1.121 33 F CA -0.332 57.764 58.000 0.161 0.000 0.911 33 F CB 1.489 40.626 39.000 0.229 0.000 1.179 33 F HN 0.330 nan 8.300 nan 0.000 0.443 34 W N 3.067 124.449 121.300 0.137 0.000 2.433 34 W HA 0.619 5.276 4.660 -0.006 0.000 0.315 34 W C -1.171 175.295 176.519 -0.089 0.000 1.087 34 W CA -0.599 56.811 57.345 0.108 0.000 1.205 34 W CB 1.086 30.597 29.460 0.085 0.000 1.288 34 W HN 0.334 nan 8.180 nan 0.000 0.504 35 Y N 1.107 121.675 120.300 0.447 0.000 2.499 35 Y HA 0.304 4.851 4.550 -0.006 0.000 0.347 35 Y C 0.008 176.045 175.900 0.227 0.000 0.987 35 Y CA -1.342 56.933 58.100 0.292 0.000 1.044 35 Y CB 2.048 40.681 38.460 0.289 0.000 1.245 35 Y HN 0.266 nan 8.280 nan 0.000 0.461 36 Q N 2.587 122.533 119.800 0.243 0.000 2.271 36 Q HA 0.299 4.635 4.340 -0.008 0.000 0.258 36 Q C -1.284 174.697 176.000 -0.032 0.000 0.936 36 Q CA -0.777 55.004 55.803 -0.037 0.000 0.909 36 Q CB 1.446 30.130 28.738 -0.091 0.000 1.253 36 Q HN 0.754 nan 8.270 nan 0.000 0.440 37 Q N 2.545 122.264 119.800 -0.135 0.000 2.381 37 Q HA 0.565 4.900 4.340 -0.008 0.000 0.263 37 Q C -1.660 174.271 176.000 -0.116 0.000 1.030 37 Q CA -0.433 55.312 55.803 -0.096 0.000 0.772 37 Q CB 1.524 30.205 28.738 -0.093 0.000 1.232 37 Q HN 0.723 nan 8.270 nan 0.000 0.476 38 A N 4.024 126.800 122.820 -0.073 0.000 2.331 38 A HA 0.340 4.655 4.320 -0.008 0.000 0.283 38 A C -0.374 177.197 177.584 -0.022 0.000 1.142 38 A CA -0.646 51.365 52.037 -0.043 0.000 0.812 38 A CB 0.480 19.471 19.000 -0.017 0.000 1.074 38 A HN 0.935 nan 8.150 nan 0.000 0.497 39 L N 3.015 124.236 121.223 -0.004 0.000 2.737 39 L HA 0.296 4.631 4.340 -0.008 0.000 0.275 39 L C 1.251 178.126 176.870 0.009 0.000 1.179 39 L CA 2.068 56.912 54.840 0.007 0.000 0.970 39 L CB -0.119 41.960 42.059 0.033 0.000 1.268 39 L HN 1.447 nan 8.230 nan 0.000 0.485 40 G N 2.440 111.238 108.800 -0.003 0.000 2.195 40 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.224 40 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.224 40 G C 0.109 175.002 174.900 -0.012 0.000 0.990 40 G CA 0.194 45.293 45.100 -0.002 0.000 0.639 40 G HN 0.617 nan 8.290 nan 0.000 0.514 41 Q N -0.181 119.608 119.800 -0.019 0.000 2.359 41 Q HA 0.609 4.944 4.340 -0.008 0.000 0.275 41 Q C 0.573 176.548 176.000 -0.042 0.000 1.082 41 Q CA -0.614 55.176 55.803 -0.022 0.000 0.849 41 Q CB 1.776 30.508 28.738 -0.010 0.000 1.377 41 Q HN 0.414 nan 8.270 nan 0.000 0.452 42 G N 1.145 109.919 108.800 -0.044 0.000 2.569 42 G HA2 0.353 4.308 3.960 -0.008 0.000 0.249 42 G HA3 0.353 4.308 3.960 -0.008 0.000 0.249 42 G C -2.362 172.504 174.900 -0.057 0.000 1.216 42 G CA -0.738 44.319 45.100 -0.071 0.000 0.845 42 G HN 0.282 nan 8.290 nan 0.000 0.568 43 P HA 0.145 nan 4.420 nan 0.000 0.271 43 P C -0.418 176.953 177.300 0.120 0.000 1.238 43 P CA 0.144 63.220 63.100 -0.039 0.000 0.794 43 P CB 0.633 32.185 31.700 -0.247 0.000 0.959 44 E N 0.104 120.493 120.200 0.315 0.000 2.313 44 E HA 0.210 4.555 4.350 -0.008 0.000 0.280 44 E C -1.192 175.641 176.600 0.389 0.000 0.898 44 E CA -0.779 55.811 56.400 0.316 0.000 0.803 44 E CB 0.720 30.506 29.700 0.144 0.000 1.286 44 E HN 0.247 nan 8.360 nan 0.000 0.401 45 F N 5.119 125.227 119.950 0.264 0.000 2.580 45 F HA -0.059 4.463 4.527 -0.009 0.000 0.398 45 F C -0.011 175.778 175.800 -0.019 0.000 1.023 45 F CA 0.807 58.787 58.000 -0.033 0.000 1.188 45 F CB 0.343 39.346 39.000 0.005 0.000 1.005 45 F HN 0.573 nan 8.300 nan 0.000 0.546 46 L N 3.121 123.818 121.223 -0.875 0.000 2.276 46 L HA 0.208 4.543 4.340 -0.008 0.000 0.194 46 L C 0.841 177.040 176.870 -1.119 0.000 1.099 46 L CA 0.731 55.152 54.840 -0.699 0.000 0.800 46 L CB -0.155 41.771 42.059 -0.222 0.000 0.994 46 L HN 0.656 nan 8.230 nan 0.000 0.475 47 T N -2.048 111.880 114.554 -1.043 0.000 2.885 47 T HA 0.392 4.737 4.350 -0.008 0.000 0.322 47 T C -2.181 172.515 174.700 -0.008 0.000 1.387 47 T CA -0.399 61.391 62.100 -0.517 0.000 1.041 47 T CB 1.489 70.224 68.868 -0.222 0.000 1.287 47 T HN 0.033 nan 8.240 nan 0.000 0.491 48 Y N 3.164 123.482 120.300 0.029 0.000 2.425 48 Y HA 0.762 5.307 4.550 -0.009 0.000 0.344 48 Y C -2.102 173.626 175.900 -0.287 0.000 0.969 48 Y CA -1.449 56.610 58.100 -0.068 0.000 1.052 48 Y CB 1.215 39.656 38.460 -0.031 0.000 1.215 48 Y HN 0.624 nan 8.280 nan 0.000 0.451 49 F N 4.140 123.503 119.950 -0.978 0.000 2.508 49 F HA 0.436 4.958 4.527 -0.009 0.000 0.325 49 F C -0.305 174.771 175.800 -1.207 0.000 1.090 49 F CA -0.646 56.861 58.000 -0.822 0.000 0.945 49 F CB 2.068 40.834 39.000 -0.391 0.000 1.156 49 F HN 0.486 nan 8.300 nan 0.000 0.463 50 Q N 3.845 123.311 119.800 -0.557 0.000 2.394 50 Q HA 0.384 4.719 4.340 -0.008 0.000 0.259 50 Q C -0.083 175.865 176.000 -0.087 0.000 1.021 50 Q CA -0.209 55.431 55.803 -0.271 0.000 0.805 50 Q CB 0.561 29.245 28.738 -0.089 0.000 1.226 50 Q HN 0.934 nan 8.270 nan 0.000 0.476 51 N N 1.365 120.033 118.700 -0.052 0.000 1.347 51 N HA -0.390 4.345 4.740 -0.008 0.000 0.141 51 N C 0.519 176.031 175.510 0.003 0.000 0.677 51 N CA 1.861 54.898 53.050 -0.021 0.000 1.016 51 N CB -0.790 37.694 38.487 -0.006 0.000 1.268 51 N HN 0.841 nan 8.380 nan 0.000 0.487 52 E N 1.457 121.673 120.200 0.026 0.000 2.318 52 E HA 0.167 4.512 4.350 -0.008 0.000 0.193 52 E C 0.322 177.032 176.600 0.184 0.000 0.998 52 E CA 0.947 57.390 56.400 0.072 0.000 0.859 52 E CB -0.030 29.690 29.700 0.034 0.000 0.812 52 E HN 0.607 nan 8.360 nan 0.000 0.492 53 A N 2.077 124.945 122.820 0.081 0.000 2.451 53 A HA 0.058 4.373 4.320 -0.008 0.000 0.266 53 A C 0.137 177.629 177.584 -0.154 0.000 1.119 53 A CA -0.168 51.868 52.037 -0.000 0.000 0.786 53 A CB -0.038 18.943 19.000 -0.032 0.000 1.061 53 A HN 0.280 nan 8.150 nan 0.000 0.503 54 Q N 3.135 122.747 119.800 -0.314 0.000 2.402 54 Q HA 0.335 4.670 4.340 -0.008 0.000 0.238 54 Q C 0.110 175.893 176.000 -0.362 0.000 1.126 54 Q CA -0.140 55.218 55.803 -0.742 0.000 0.904 54 Q CB 0.146 28.403 28.738 -0.802 0.000 1.357 54 Q HN 0.854 nan 8.270 nan 0.000 0.491 55 L N 2.020 123.080 121.223 -0.272 0.000 2.249 55 L HA 0.167 4.502 4.340 -0.008 0.000 0.207 55 L C 0.426 177.299 176.870 0.004 0.000 1.090 55 L CA 0.380 55.180 54.840 -0.067 0.000 0.802 55 L CB 0.369 42.453 42.059 0.042 0.000 0.947 55 L HN 0.511 nan 8.230 nan 0.000 0.453 56 D N 0.509 120.938 120.400 0.048 0.000 2.358 56 D HA 0.107 4.742 4.640 -0.008 0.000 0.253 56 D C 0.006 176.400 176.300 0.157 0.000 1.288 56 D CA -0.345 53.744 54.000 0.149 0.000 0.950 56 D CB 0.841 41.785 40.800 0.240 0.000 1.197 56 D HN 0.109 nan 8.370 nan 0.000 0.550 57 K N 1.341 121.764 120.400 0.038 0.000 2.681 57 K HA 0.156 4.471 4.320 -0.008 0.000 0.211 57 K C 0.636 177.255 176.600 0.031 0.000 1.075 57 K CA -0.346 55.926 56.287 -0.024 0.000 1.141 57 K CB 0.184 32.623 32.500 -0.101 0.000 0.896 57 K HN 0.127 nan 8.250 nan 0.000 0.470 58 S N -0.653 115.140 115.700 0.156 0.000 2.522 58 S HA -0.004 4.461 4.470 -0.008 0.000 0.227 58 S C 1.600 176.273 174.600 0.123 0.000 0.986 58 S CA 0.447 58.730 58.200 0.138 0.000 0.929 58 S CB 0.024 63.322 63.200 0.163 0.000 0.769 58 S HN 0.489 nan 8.310 nan 0.000 0.529 59 G N 0.660 109.509 108.800 0.082 0.000 3.126 59 G HA2 0.381 4.336 3.960 -0.008 0.000 0.224 59 G HA3 0.381 4.336 3.960 -0.008 0.000 0.224 59 G C 0.189 174.996 174.900 -0.154 0.000 1.142 59 G CA -0.506 44.589 45.100 -0.009 0.000 0.759 59 G HN 0.460 nan 8.290 nan 0.000 0.550 60 L N 1.486 122.606 121.223 -0.172 0.000 2.385 60 L HA 0.189 4.525 4.340 -0.008 0.000 0.281 60 L C -1.055 175.659 176.870 -0.261 0.000 1.106 60 L CA -1.445 53.231 54.840 -0.273 0.000 0.856 60 L CB 1.526 43.495 42.059 -0.150 0.000 1.186 60 L HN -0.025 nan 8.230 nan 0.000 0.453 61 P HA -0.153 nan 4.420 nan 0.000 0.216 61 P C 0.069 177.329 177.300 -0.067 0.000 1.157 61 P CA 1.107 64.062 63.100 -0.242 0.000 0.880 61 P CB 0.248 31.747 31.700 -0.334 0.000 0.791 62 S N -2.947 112.769 115.700 0.027 0.000 2.671 62 S HA 0.218 4.683 4.470 -0.008 0.000 0.277 62 S C 0.378 175.110 174.600 0.220 0.000 1.165 62 S CA -0.664 57.628 58.200 0.154 0.000 0.822 62 S CB 0.967 64.284 63.200 0.195 0.000 1.150 62 S HN 0.060 nan 8.310 nan 0.000 0.479 63 D N 0.443 120.934 120.400 0.153 0.000 2.309 63 D HA -0.136 4.499 4.640 -0.008 0.000 0.212 63 D C 1.365 177.757 176.300 0.154 0.000 0.968 63 D CA 0.430 54.512 54.000 0.137 0.000 0.882 63 D CB -0.288 40.564 40.800 0.087 0.000 0.918 63 D HN 0.506 nan 8.370 nan 0.000 0.503 64 R N -0.361 120.238 120.500 0.163 0.000 2.249 64 R HA -0.039 4.296 4.340 -0.008 0.000 0.230 64 R C 0.138 176.420 176.300 -0.030 0.000 1.121 64 R CA 0.488 56.614 56.100 0.042 0.000 0.997 64 R CB -0.218 30.067 30.300 -0.025 0.000 0.867 64 R HN 0.161 nan 8.270 nan 0.000 0.465 65 F N 0.270 120.230 119.950 0.017 0.000 2.391 65 F HA 0.242 4.764 4.527 -0.008 0.000 0.359 65 F C -0.257 175.568 175.800 0.042 0.000 1.122 65 F CA -0.945 57.047 58.000 -0.013 0.000 1.120 65 F CB 0.761 39.728 39.000 -0.054 0.000 1.142 65 F HN -0.186 nan 8.300 nan 0.000 0.483 66 F N 3.622 123.558 119.950 -0.024 0.000 2.499 66 F HA 0.787 5.309 4.527 -0.008 0.000 0.333 66 F C -0.774 174.988 175.800 -0.063 0.000 1.138 66 F CA -0.697 57.284 58.000 -0.031 0.000 0.945 66 F CB 0.757 39.729 39.000 -0.046 0.000 1.181 66 F HN 0.498 nan 8.300 nan 0.000 0.435 67 A N 5.481 127.964 122.820 -0.561 0.000 2.337 67 A HA 0.798 5.113 4.320 -0.008 0.000 0.331 67 A C -1.164 176.180 177.584 -0.400 0.000 1.137 67 A CA -0.531 51.291 52.037 -0.359 0.000 0.807 67 A CB 1.218 20.179 19.000 -0.066 0.000 1.250 67 A HN 0.840 nan 8.150 nan 0.000 0.468 68 E N 0.270 120.351 120.200 -0.197 0.000 2.429 68 E HA 0.733 5.078 4.350 -0.008 0.000 0.276 68 E C -0.977 175.416 176.600 -0.345 0.000 0.953 68 E CA -1.059 55.260 56.400 -0.136 0.000 0.787 68 E CB 1.814 31.473 29.700 -0.068 0.000 1.307 68 E HN 0.501 nan 8.360 nan 0.000 0.458 69 R N 1.414 121.734 120.500 -0.299 0.000 2.797 69 R HA 0.209 4.544 4.340 -0.008 0.000 0.230 69 R C -2.315 173.898 176.300 -0.143 0.000 1.591 69 R CA -1.066 54.806 56.100 -0.379 0.000 1.501 69 R CB 0.590 30.402 30.300 -0.814 0.000 1.524 69 R HN 0.374 nan 8.270 nan 0.000 0.711 70 P HA -0.158 nan 4.420 nan 0.000 0.215 70 P C 0.271 177.556 177.300 -0.024 0.000 1.157 70 P CA 1.283 64.371 63.100 -0.020 0.000 0.874 70 P CB 0.350 32.047 31.700 -0.006 0.000 0.790 71 E N -2.056 118.119 120.200 -0.041 0.000 2.496 71 E HA 0.311 4.656 4.350 -0.008 0.000 0.200 71 E C 1.140 177.714 176.600 -0.044 0.000 1.016 71 E CA 0.268 56.648 56.400 -0.034 0.000 0.962 71 E CB -0.873 28.809 29.700 -0.030 0.000 1.071 71 E HN 0.119 nan 8.360 nan 0.000 0.457 72 G N 0.346 109.109 108.800 -0.061 0.000 2.205 72 G HA2 -0.407 3.548 3.960 -0.008 0.000 0.269 72 G HA3 -0.407 3.548 3.960 -0.008 0.000 0.269 72 G C 1.008 175.859 174.900 -0.081 0.000 0.977 72 G CA 1.121 46.181 45.100 -0.068 0.000 0.652 72 G HN 0.510 nan 8.290 nan 0.000 0.539 73 S N -1.200 114.448 115.700 -0.085 0.000 2.970 73 S HA 0.576 5.041 4.470 -0.008 0.000 0.165 73 S C 0.960 175.492 174.600 -0.113 0.000 0.813 73 S CA 0.319 58.468 58.200 -0.084 0.000 1.195 73 S CB -0.003 63.160 63.200 -0.063 0.000 0.633 73 S HN 0.911 nan 8.310 nan 0.000 0.543 74 V N 2.501 122.360 119.914 -0.091 0.000 2.694 74 V HA 0.301 4.416 4.120 -0.008 0.000 0.306 74 V C 0.509 176.539 176.094 -0.107 0.000 1.054 74 V CA 0.154 62.406 62.300 -0.080 0.000 1.161 74 V CB 0.698 32.493 31.823 -0.045 0.000 0.916 74 V HN 0.717 nan 8.190 nan 0.000 0.490 75 S N 3.252 118.910 115.700 -0.070 0.000 2.509 75 S HA 0.615 5.080 4.470 -0.008 0.000 0.297 75 S C -0.216 174.477 174.600 0.155 0.000 1.118 75 S CA -0.524 57.654 58.200 -0.036 0.000 1.074 75 S CB 1.150 64.378 63.200 0.047 0.000 1.038 75 S HN 0.855 nan 8.310 nan 0.000 0.498 76 T N 4.971 119.550 114.554 0.041 0.000 2.815 76 T HA 0.365 4.710 4.350 -0.008 0.000 0.289 76 T C -0.855 173.751 174.700 -0.158 0.000 1.000 76 T CA -0.418 61.693 62.100 0.018 0.000 0.958 76 T CB 0.925 69.802 68.868 0.014 0.000 0.944 76 T HN 0.507 nan 8.240 nan 0.000 0.442 77 L N 4.022 124.988 121.223 -0.427 0.000 2.261 77 L HA 0.513 4.848 4.340 -0.008 0.000 0.289 77 L C -0.185 176.472 176.870 -0.355 0.000 1.059 77 L CA -0.185 54.267 54.840 -0.646 0.000 0.816 77 L CB 0.138 41.364 42.059 -1.389 0.000 1.191 77 L HN 0.395 nan 8.230 nan 0.000 0.431 78 K N 5.956 126.260 120.400 -0.160 0.000 2.248 78 K HA 0.516 4.831 4.320 -0.008 0.000 0.281 78 K C -0.906 175.562 176.600 -0.219 0.000 1.054 78 K CA -0.079 56.143 56.287 -0.108 0.000 0.903 78 K CB 0.980 33.515 32.500 0.060 0.000 1.077 78 K HN 0.598 nan 8.250 nan 0.000 0.474 79 I N 3.957 124.328 120.570 -0.332 0.000 2.354 79 I HA 0.157 4.322 4.170 -0.008 0.000 0.286 79 I C -0.096 175.817 176.117 -0.341 0.000 1.007 79 I CA -0.693 60.296 61.300 -0.518 0.000 1.167 79 I CB 1.415 39.008 38.000 -0.679 0.000 1.320 79 I HN 0.440 nan 8.210 nan 0.000 0.458 80 Q N 5.518 125.140 119.800 -0.297 0.000 2.230 80 Q HA 0.475 4.810 4.340 -0.008 0.000 0.248 80 Q C -0.215 175.691 176.000 -0.157 0.000 0.915 80 Q CA -0.838 54.855 55.803 -0.183 0.000 0.900 80 Q CB 1.203 29.858 28.738 -0.139 0.000 1.229 80 Q HN 0.401 nan 8.270 nan 0.000 0.439 81 R N 0.316 120.756 120.500 -0.101 0.000 3.251 81 R HA -0.145 4.190 4.340 -0.008 0.000 0.249 81 R C -0.518 175.745 176.300 -0.061 0.000 0.949 81 R CA 0.603 56.665 56.100 -0.063 0.000 0.645 81 R CB -2.295 27.979 30.300 -0.043 0.000 1.065 81 R HN 0.858 nan 8.270 nan 0.000 0.452 82 T N -0.844 113.665 114.554 -0.074 0.000 2.891 82 T HA 0.028 4.373 4.350 -0.008 0.000 0.296 82 T C 0.553 175.256 174.700 0.006 0.000 1.025 82 T CA -0.207 61.859 62.100 -0.056 0.000 1.149 82 T CB 1.129 69.972 68.868 -0.042 0.000 1.007 82 T HN 0.155 nan 8.240 nan 0.000 0.528 83 Q N 2.156 121.978 119.800 0.037 0.000 2.240 83 Q HA 0.321 4.656 4.340 -0.008 0.000 0.260 83 Q C 1.284 177.344 176.000 0.099 0.000 1.018 83 Q CA -0.928 54.916 55.803 0.069 0.000 0.898 83 Q CB 1.348 30.134 28.738 0.079 0.000 1.301 83 Q HN 0.769 nan 8.270 nan 0.000 0.469 84 Q N 0.787 120.648 119.800 0.101 0.000 2.045 84 Q HA -0.227 4.109 4.340 -0.008 0.000 0.206 84 Q C 1.288 177.370 176.000 0.137 0.000 0.991 84 Q CA 2.102 57.976 55.803 0.119 0.000 0.851 84 Q CB 0.054 28.857 28.738 0.108 0.000 0.911 84 Q HN 0.561 nan 8.270 nan 0.000 0.418 85 E N 0.333 120.612 120.200 0.131 0.000 2.333 85 E HA -0.179 4.166 4.350 -0.008 0.000 0.200 85 E C 0.950 177.666 176.600 0.193 0.000 1.010 85 E CA 1.239 57.724 56.400 0.142 0.000 0.841 85 E CB -0.098 29.679 29.700 0.128 0.000 0.757 85 E HN 0.410 nan 8.360 nan 0.000 0.508 86 D N -0.188 120.352 120.400 0.233 0.000 2.317 86 D HA -0.012 4.623 4.640 -0.008 0.000 0.211 86 D C 0.024 176.536 176.300 0.353 0.000 0.966 86 D CA 0.344 54.556 54.000 0.352 0.000 0.876 86 D CB -0.137 40.836 40.800 0.289 0.000 0.927 86 D HN -0.088 nan 8.370 nan 0.000 0.519 87 S N 0.762 116.607 115.700 0.241 0.000 2.714 87 S HA 0.342 4.807 4.470 -0.008 0.000 0.318 87 S C 0.280 174.969 174.600 0.148 0.000 1.219 87 S CA 0.008 58.335 58.200 0.212 0.000 1.175 87 S CB -0.089 63.217 63.200 0.177 0.000 0.961 87 S HN 0.364 nan 8.310 nan 0.000 0.518 88 A N 3.527 126.419 122.820 0.120 0.000 2.540 88 A HA 0.648 4.963 4.320 -0.008 0.000 0.291 88 A C -1.091 176.422 177.584 -0.118 0.000 1.083 88 A CA -0.761 51.224 52.037 -0.086 0.000 0.650 88 A CB 0.794 19.608 19.000 -0.311 0.000 1.292 88 A HN 0.444 nan 8.150 nan 0.000 0.435 89 V N 1.035 120.843 119.914 -0.177 0.000 2.432 89 V HA 0.385 4.500 4.120 -0.008 0.000 0.275 89 V C -1.109 174.857 176.094 -0.212 0.000 1.043 89 V CA 0.018 62.252 62.300 -0.109 0.000 0.925 89 V CB 0.386 32.159 31.823 -0.082 0.000 0.985 89 V HN 0.629 nan 8.190 nan 0.000 0.466 90 Y N 5.184 125.568 120.300 0.140 0.000 2.328 90 Y HA 0.602 5.148 4.550 -0.008 0.000 0.337 90 Y C 0.083 176.160 175.900 0.294 0.000 1.008 90 Y CA -0.442 57.818 58.100 0.268 0.000 1.129 90 Y CB 1.247 39.895 38.460 0.315 0.000 1.185 90 Y HN 0.434 nan 8.280 nan 0.000 0.476 91 L N 3.722 125.209 121.223 0.439 0.000 2.329 91 L HA 0.543 4.878 4.340 -0.008 0.000 0.279 91 L C -0.752 176.301 176.870 0.306 0.000 1.014 91 L CA -0.729 54.314 54.840 0.337 0.000 0.814 91 L CB 1.598 43.839 42.059 0.303 0.000 1.257 91 L HN 0.701 nan 8.230 nan 0.000 0.424 92 c N 3.456 122.075 118.600 0.031 0.000 2.382 92 c HA 0.923 5.488 4.570 -0.008 0.000 0.327 92 c C 0.032 174.054 174.090 -0.113 0.000 1.250 92 c CA -0.348 55.764 56.329 -0.363 0.000 1.707 92 c CB 0.559 42.633 42.510 -0.726 0.000 2.272 92 c HN 0.880 nan 8.230 nan 0.000 0.506 93 A N 4.174 126.893 122.820 -0.168 0.000 2.422 93 A HA 0.854 5.169 4.320 -0.008 0.000 0.302 93 A C -0.374 177.213 177.584 0.004 0.000 1.041 93 A CA -0.161 51.684 52.037 -0.319 0.000 0.708 93 A CB 1.539 19.938 19.000 -1.002 0.000 1.257 93 A HN 1.537 nan 8.150 nan 0.000 0.414 94 S N 0.914 116.653 115.700 0.064 0.000 2.600 94 S HA 0.927 5.392 4.470 -0.008 0.000 0.300 94 S C -0.208 174.647 174.600 0.426 0.000 1.087 94 S CA 0.168 58.519 58.200 0.253 0.000 0.965 94 S CB 1.656 64.954 63.200 0.164 0.000 1.089 94 S HN 2.197 nan 8.310 nan 0.000 0.496 95 S N 1.098 117.022 115.700 0.373 0.000 2.596 95 S HA 0.535 5.001 4.470 -0.008 0.000 0.270 95 S C 0.159 174.541 174.600 -0.364 0.000 1.155 95 S CA -0.813 57.456 58.200 0.115 0.000 0.827 95 S CB 0.920 64.294 63.200 0.291 0.000 1.130 95 S HN 0.580 nan 8.310 nan 0.000 0.467 96 L N 1.451 122.362 121.223 -0.521 0.000 2.083 96 L HA 0.374 4.709 4.340 -0.008 0.000 0.209 96 L C 1.133 177.911 176.870 -0.154 0.000 1.083 96 L CA 2.591 57.116 54.840 -0.525 0.000 0.752 96 L CB -1.129 40.612 42.059 -0.531 0.000 0.899 96 L HN 1.089 nan 8.230 nan 0.000 0.433 97 G N -3.140 105.761 108.800 0.167 0.000 2.645 97 G HA2 0.317 4.272 3.960 -0.008 0.000 0.292 97 G HA3 0.317 4.272 3.960 -0.008 0.000 0.292 97 G C 0.025 175.171 174.900 0.411 0.000 1.415 97 G CA 0.269 45.574 45.100 0.342 0.000 0.785 97 G HN 0.151 nan 8.290 nan 0.000 0.483 98 Q N -0.852 119.128 119.800 0.301 0.000 2.096 98 Q HA -0.116 4.219 4.340 -0.008 0.000 0.208 98 Q C 1.889 177.967 176.000 0.131 0.000 0.993 98 Q CA 2.541 58.478 55.803 0.223 0.000 0.862 98 Q CB -0.211 28.559 28.738 0.052 0.000 0.915 98 Q HN 0.712 nan 8.270 nan 0.000 0.416 99 A N -0.764 122.024 122.820 -0.053 0.000 2.345 99 A HA 0.276 4.591 4.320 -0.008 0.000 0.225 99 A C -0.292 177.120 177.584 -0.287 0.000 1.243 99 A CA -0.572 51.345 52.037 -0.200 0.000 0.875 99 A CB -0.086 18.743 19.000 -0.284 0.000 0.929 99 A HN 0.382 nan 8.150 nan 0.000 0.502 106 Q N 2.163 121.894 119.800 -0.115 0.000 2.331 106 Q HA 0.300 4.635 4.340 -0.008 0.000 0.257 106 Q C -1.334 174.539 176.000 -0.213 0.000 0.957 106 Q CA -0.624 55.075 55.803 -0.174 0.000 0.923 106 Q CB 0.985 29.436 28.738 -0.479 0.000 1.212 106 Q HN 0.420 nan 8.270 nan 0.000 0.443 107 Y N 2.248 122.485 120.300 -0.105 0.000 2.365 107 Y HA 0.252 4.798 4.550 -0.007 0.000 0.340 107 Y C -0.337 175.477 175.900 -0.144 0.000 1.016 107 Y CA -0.332 57.755 58.100 -0.023 0.000 1.196 107 Y CB 0.395 38.881 38.460 0.043 0.000 1.167 107 Y HN 0.476 nan 8.280 nan 0.000 0.509 108 F N 1.197 121.204 119.950 0.095 0.000 2.425 108 F HA 0.606 5.127 4.527 -0.011 0.000 0.331 108 F C 1.044 176.855 175.800 0.018 0.000 1.085 108 F CA -0.752 57.269 58.000 0.036 0.000 1.028 108 F CB 1.191 40.175 39.000 -0.028 0.000 1.177 108 F HN 0.576 nan 8.300 nan 0.000 0.487 109 G N 1.553 110.451 108.800 0.164 0.000 2.616 109 G HA2 0.308 4.263 3.960 -0.008 0.000 0.268 109 G HA3 0.308 4.263 3.960 -0.008 0.000 0.268 109 G C -1.908 173.036 174.900 0.073 0.000 1.213 109 G CA -1.096 44.050 45.100 0.076 0.000 0.926 109 G HN 0.474 nan 8.290 nan 0.000 0.523 110 P HA 0.127 nan 4.420 nan 0.000 0.242 110 P C 0.850 178.115 177.300 -0.058 0.000 1.197 110 P CA 1.106 64.190 63.100 -0.027 0.000 0.765 110 P CB -0.010 31.659 31.700 -0.051 0.000 0.936 111 G N -0.651 108.136 108.800 -0.022 0.000 2.721 111 G HA2 -0.112 3.843 3.960 -0.008 0.000 0.686 111 G HA3 -0.112 3.843 3.960 -0.008 0.000 0.686 111 G C -0.719 174.138 174.900 -0.073 0.000 1.236 111 G CA -0.778 44.319 45.100 -0.006 0.000 0.786 111 G HN 0.135 nan 8.290 nan 0.000 0.616 112 T N 1.083 115.654 114.554 0.027 0.000 2.829 112 T HA 0.602 4.947 4.350 -0.008 0.000 0.282 112 T C 0.569 175.254 174.700 -0.024 0.000 0.990 112 T CA -0.348 61.733 62.100 -0.032 0.000 1.028 112 T CB 1.421 70.353 68.868 0.106 0.000 0.951 112 T HN 0.800 nan 8.240 nan 0.000 0.460 113 R N 3.287 123.662 120.500 -0.210 0.000 2.247 113 R HA 0.506 4.841 4.340 -0.008 0.000 0.329 113 R C -1.293 175.029 176.300 0.036 0.000 1.014 113 R CA -0.721 55.282 56.100 -0.162 0.000 0.907 113 R CB -0.224 29.816 30.300 -0.433 0.000 1.146 113 R HN 0.404 nan 8.270 nan 0.000 0.499 114 L N 3.409 124.758 121.223 0.209 0.000 2.289 114 L HA 0.594 4.929 4.340 -0.008 0.000 0.285 114 L C -1.028 176.015 176.870 0.289 0.000 1.049 114 L CA 0.336 55.344 54.840 0.281 0.000 0.804 114 L CB 2.055 44.303 42.059 0.315 0.000 1.195 114 L HN 0.696 nan 8.230 nan 0.000 0.428 115 T N 4.766 119.480 114.554 0.268 0.000 2.864 115 T HA 0.463 4.808 4.350 -0.008 0.000 0.299 115 T C -0.736 174.046 174.700 0.136 0.000 1.011 115 T CA -0.385 61.815 62.100 0.168 0.000 0.975 115 T CB 1.211 70.093 68.868 0.023 0.000 0.962 115 T HN 0.325 nan 8.240 nan 0.000 0.448 116 V N 3.665 123.673 119.914 0.157 0.000 2.383 116 V HA 0.564 4.679 4.120 -0.008 0.000 0.275 116 V C 0.672 176.869 176.094 0.172 0.000 1.036 116 V CA -0.372 62.013 62.300 0.142 0.000 0.889 116 V CB 1.344 33.240 31.823 0.122 0.000 0.985 116 V HN 0.913 nan 8.190 nan 0.000 0.459 117 T N 2.447 117.109 114.554 0.180 0.000 2.942 117 T HA 0.358 4.703 4.350 -0.008 0.000 0.289 117 T C 0.804 175.584 174.700 0.133 0.000 1.044 117 T CA -0.365 61.860 62.100 0.208 0.000 1.023 117 T CB 1.979 71.039 68.868 0.321 0.000 1.123 117 T HN 0.788 nan 8.240 nan 0.000 0.512 118 E N 1.216 121.478 120.200 0.102 0.000 2.152 118 E HA 0.057 4.402 4.350 -0.008 0.000 0.192 118 E C 0.020 176.657 176.600 0.061 0.000 0.983 118 E CA 0.997 57.438 56.400 0.068 0.000 0.818 118 E CB 0.273 30.000 29.700 0.046 0.000 0.758 118 E HN 0.588 nan 8.360 nan 0.000 0.467 119 D N -1.505 118.937 120.400 0.070 0.000 2.977 119 D HA 0.087 4.722 4.640 -0.008 0.000 0.220 119 D C 0.427 176.788 176.300 0.103 0.000 1.267 119 D CA -0.367 53.670 54.000 0.062 0.000 0.884 119 D CB 1.128 41.944 40.800 0.026 0.000 1.667 119 D HN 0.024 nan 8.370 nan 0.000 0.536 120 L N 3.070 124.372 121.223 0.132 0.000 2.549 120 L HA -0.125 4.210 4.340 -0.008 0.000 0.230 120 L C 2.224 179.264 176.870 0.283 0.000 1.162 120 L CA 0.806 55.782 54.840 0.226 0.000 0.834 120 L CB -0.299 41.931 42.059 0.284 0.000 0.947 120 L HN 0.381 nan 8.230 nan 0.000 0.452 121 K N -0.397 120.077 120.400 0.123 0.000 2.283 121 K HA -0.135 4.180 4.320 -0.008 0.000 0.202 121 K C 1.268 177.883 176.600 0.025 0.000 1.048 121 K CA 1.515 57.831 56.287 0.049 0.000 0.948 121 K CB -0.354 32.113 32.500 -0.055 0.000 0.742 121 K HN 0.343 nan 8.250 nan 0.000 0.458 122 N N 0.540 119.290 118.700 0.082 0.000 2.494 122 N HA -0.001 4.734 4.740 -0.008 0.000 0.182 122 N C -0.771 174.868 175.510 0.216 0.000 1.076 122 N CA 0.014 53.131 53.050 0.111 0.000 0.908 122 N CB 0.343 38.759 38.487 -0.118 0.000 0.967 122 N HN -0.058 nan 8.380 nan 0.000 0.449 123 V N 2.009 122.000 119.914 0.129 0.000 2.427 123 V HA 0.164 4.279 4.120 -0.008 0.000 0.268 123 V C -0.644 175.370 176.094 -0.132 0.000 1.046 123 V CA 0.186 62.640 62.300 0.256 0.000 0.970 123 V CB -0.399 31.557 31.823 0.223 0.000 1.001 123 V HN 0.050 nan 8.190 nan 0.000 0.476 124 F N 6.806 126.916 119.950 0.267 0.000 2.547 124 F HA 0.557 5.078 4.527 -0.009 0.000 0.316 124 F C -2.155 173.462 175.800 -0.306 0.000 1.121 124 F CA -2.413 55.602 58.000 0.025 0.000 0.911 124 F CB 2.603 41.650 39.000 0.078 0.000 1.179 124 F HN 0.313 nan 8.300 nan 0.000 0.443 125 P HA 0.230 nan 4.420 nan 0.000 0.276 125 P C -2.769 174.318 177.300 -0.355 0.000 1.252 125 P CA -1.648 60.732 63.100 -1.201 0.000 0.802 125 P CB 0.493 31.687 31.700 -0.844 0.000 1.035 126 P HA 0.273 nan 4.420 nan 0.000 0.276 126 P C -0.521 176.788 177.300 0.015 0.000 1.244 126 P CA -0.097 63.044 63.100 0.069 0.000 0.801 126 P CB 0.945 32.649 31.700 0.006 0.000 1.006 127 E N -0.044 120.203 120.200 0.079 0.000 2.179 127 E HA 0.450 4.795 4.350 -0.008 0.000 0.275 127 E C -0.848 175.787 176.600 0.058 0.000 0.945 127 E CA -0.967 55.459 56.400 0.043 0.000 0.792 127 E CB 1.632 31.359 29.700 0.045 0.000 1.125 127 E HN 0.155 nan 8.360 nan 0.000 0.397 128 V N 1.428 121.353 119.914 0.019 0.000 2.680 128 V HA 0.793 4.908 4.120 -0.008 0.000 0.309 128 V C -0.549 175.544 176.094 -0.000 0.000 1.052 128 V CA -0.768 61.540 62.300 0.013 0.000 0.908 128 V CB 1.687 33.486 31.823 -0.040 0.000 1.001 128 V HN 0.772 nan 8.190 nan 0.000 0.431 129 A N 3.260 126.092 122.820 0.021 0.000 2.449 129 A HA 0.882 5.197 4.320 -0.008 0.000 0.302 129 A C -1.193 176.355 177.584 -0.060 0.000 1.048 129 A CA -0.574 51.414 52.037 -0.081 0.000 0.708 129 A CB 1.999 20.905 19.000 -0.157 0.000 1.274 129 A HN 0.679 nan 8.150 nan 0.000 0.410 130 V N 1.820 121.643 119.914 -0.151 0.000 2.435 130 V HA 0.496 4.611 4.120 -0.008 0.000 0.290 130 V C -1.044 174.949 176.094 -0.168 0.000 1.030 130 V CA -0.199 62.105 62.300 0.006 0.000 0.881 130 V CB 0.826 32.704 31.823 0.092 0.000 0.983 130 V HN 0.664 nan 8.190 nan 0.000 0.445 131 F N 2.249 122.247 119.950 0.080 0.000 2.411 131 F HA 0.429 4.951 4.527 -0.008 0.000 0.352 131 F C 0.841 176.606 175.800 -0.057 0.000 1.123 131 F CA -0.654 57.361 58.000 0.026 0.000 1.044 131 F CB 1.052 40.063 39.000 0.019 0.000 1.135 131 F HN 0.485 nan 8.300 nan 0.000 0.461 132 E N 4.451 124.681 120.200 0.051 0.000 2.360 132 E HA 0.157 4.502 4.350 -0.008 0.000 0.269 132 E C -2.157 174.303 176.600 -0.234 0.000 1.022 132 E CA -1.770 54.551 56.400 -0.131 0.000 0.887 132 E CB 0.185 29.940 29.700 0.091 0.000 0.990 132 E HN 0.271 nan 8.360 nan 0.000 0.426 133 P HA -0.132 nan 4.420 nan 0.000 0.264 133 P C -0.391 176.779 177.300 -0.217 0.000 1.173 133 P CA 0.421 63.223 63.100 -0.496 0.000 0.761 133 P CB 0.477 31.618 31.700 -0.933 0.000 0.794 134 S N 1.607 117.230 115.700 -0.128 0.000 2.562 134 S HA 0.004 4.469 4.470 -0.008 0.000 0.281 134 S C 1.435 176.024 174.600 -0.018 0.000 1.333 134 S CA -0.335 57.838 58.200 -0.045 0.000 1.052 134 S CB 0.452 63.631 63.200 -0.035 0.000 0.884 134 S HN 0.441 nan 8.310 nan 0.000 0.506 135 E N 4.579 124.794 120.200 0.025 0.000 2.051 135 E HA -0.083 4.262 4.350 -0.008 0.000 0.192 135 E C 2.037 178.661 176.600 0.039 0.000 0.991 135 E CA 2.123 58.554 56.400 0.051 0.000 0.799 135 E CB -0.772 28.964 29.700 0.059 0.000 0.748 135 E HN 0.762 nan 8.360 nan 0.000 0.449 136 A N 0.835 123.668 122.820 0.021 0.000 1.933 136 A HA -0.226 4.089 4.320 -0.008 0.000 0.218 136 A C 2.227 179.836 177.584 0.042 0.000 1.175 136 A CA 1.795 53.841 52.037 0.015 0.000 0.628 136 A CB -0.741 18.246 19.000 -0.022 0.000 0.814 136 A HN 0.473 nan 8.150 nan 0.000 0.444 137 E N -0.145 120.070 120.200 0.026 0.000 2.085 137 E HA -0.199 4.146 4.350 -0.008 0.000 0.194 137 E C 1.853 178.482 176.600 0.048 0.000 0.994 137 E CA 1.420 57.843 56.400 0.038 0.000 0.801 137 E CB -0.213 29.476 29.700 -0.019 0.000 0.743 137 E HN 0.693 nan 8.360 nan 0.000 0.453 138 I N 0.810 121.402 120.570 0.036 0.000 2.252 138 I HA -0.246 3.919 4.170 -0.008 0.000 0.245 138 I C 2.463 178.622 176.117 0.069 0.000 1.102 138 I CA 1.178 62.510 61.300 0.053 0.000 1.385 138 I CB -0.128 37.922 38.000 0.083 0.000 1.064 138 I HN 0.102 nan 8.210 nan 0.000 0.414 139 S N -0.617 115.131 115.700 0.080 0.000 2.368 139 S HA -0.236 4.229 4.470 -0.008 0.000 0.224 139 S C 1.954 176.624 174.600 0.116 0.000 1.029 139 S CA 1.190 59.441 58.200 0.085 0.000 0.988 139 S CB -0.528 62.718 63.200 0.077 0.000 0.838 139 S HN 0.465 nan 8.310 nan 0.000 0.462 140 H N 1.937 121.011 119.070 0.006 0.000 2.372 140 H HA 0.033 4.584 4.556 -0.008 0.000 0.301 140 H C 2.245 177.573 175.328 0.001 0.000 1.065 140 H CA 1.961 58.010 56.048 0.002 0.000 1.364 140 H CB -0.194 29.566 29.762 -0.003 0.000 1.406 140 H HN 0.551 nan 8.280 nan 0.000 0.521 141 T N -3.714 110.833 114.554 -0.012 0.000 3.003 141 T HA 0.120 4.465 4.350 -0.008 0.000 0.261 141 T C 0.609 175.289 174.700 -0.033 0.000 1.003 141 T CA 0.139 62.191 62.100 -0.080 0.000 0.917 141 T CB 0.451 69.288 68.868 -0.050 0.000 1.084 141 T HN 0.258 nan 8.240 nan 0.000 0.522 142 Q N -0.120 119.682 119.800 0.002 0.000 2.362 142 Q HA -0.139 4.196 4.340 -0.008 0.000 0.220 142 Q C -0.465 175.552 176.000 0.029 0.000 0.713 142 Q CA 1.232 57.047 55.803 0.020 0.000 1.345 142 Q CB -1.628 27.116 28.738 0.010 0.000 1.570 142 Q HN 0.666 nan 8.270 nan 0.000 0.701 143 K N -0.423 119.984 120.400 0.012 0.000 2.281 143 K HA 0.800 5.115 4.320 -0.008 0.000 0.242 143 K C -0.701 175.877 176.600 -0.038 0.000 0.971 143 K CA 0.008 56.295 56.287 -0.001 0.000 0.834 143 K CB 2.083 34.571 32.500 -0.021 0.000 1.181 143 K HN 0.104 nan 8.250 nan 0.000 0.435 144 A N 1.280 124.051 122.820 -0.081 0.000 2.343 144 A HA 0.511 4.826 4.320 -0.008 0.000 0.308 144 A C -0.924 176.490 177.584 -0.284 0.000 1.092 144 A CA -0.591 51.317 52.037 -0.214 0.000 0.751 144 A CB 1.343 20.161 19.000 -0.303 0.000 1.203 144 A HN 0.533 nan 8.150 nan 0.000 0.452 145 T N 3.141 117.515 114.554 -0.300 0.000 2.779 145 T HA 0.546 4.891 4.350 -0.008 0.000 0.280 145 T C -0.419 174.067 174.700 -0.356 0.000 0.987 145 T CA -0.085 61.840 62.100 -0.293 0.000 0.966 145 T CB 0.448 69.206 68.868 -0.182 0.000 0.933 145 T HN 0.411 nan 8.240 nan 0.000 0.442 146 L N 3.361 124.337 121.223 -0.411 0.000 2.325 146 L HA 0.648 4.983 4.340 -0.008 0.000 0.279 146 L C -0.127 176.733 176.870 -0.017 0.000 1.054 146 L CA -0.716 53.950 54.840 -0.291 0.000 0.804 146 L CB 1.301 43.123 42.059 -0.394 0.000 1.200 146 L HN 0.331 nan 8.230 nan 0.000 0.436 147 V N 1.102 121.133 119.914 0.195 0.000 2.513 147 V HA 0.406 4.521 4.120 -0.008 0.000 0.299 147 V C -0.520 175.876 176.094 0.504 0.000 1.035 147 V CA -0.652 61.835 62.300 0.311 0.000 0.889 147 V CB 1.876 33.764 31.823 0.109 0.000 0.988 147 V HN 0.905 nan 8.190 nan 0.000 0.440 148 c N 6.423 125.288 118.600 0.442 0.000 2.322 148 c HA 0.780 5.345 4.570 -0.008 0.000 0.324 148 c C -0.716 173.490 174.090 0.194 0.000 1.284 148 c CA -0.485 55.981 56.329 0.228 0.000 1.606 148 c CB 0.322 42.720 42.510 -0.186 0.000 2.251 148 c HN 0.767 nan 8.230 nan 0.000 0.502 149 L N 5.831 127.210 121.223 0.260 0.000 2.342 149 L HA 0.674 5.009 4.340 -0.008 0.000 0.276 149 L C 0.230 177.215 176.870 0.191 0.000 0.997 149 L CA 0.041 55.014 54.840 0.221 0.000 0.838 149 L CB 1.218 43.444 42.059 0.278 0.000 1.224 149 L HN 0.861 nan 8.230 nan 0.000 0.416 150 A N 2.966 125.894 122.820 0.179 0.000 2.260 150 A HA 0.802 5.117 4.320 -0.008 0.000 0.314 150 A C 0.050 177.869 177.584 0.391 0.000 1.257 150 A CA -0.050 52.117 52.037 0.217 0.000 0.871 150 A CB 0.414 19.482 19.000 0.113 0.000 1.166 150 A HN 0.696 nan 8.150 nan 0.000 0.522 151 T N -1.459 113.294 114.554 0.332 0.000 2.864 151 T HA 0.662 5.007 4.350 -0.008 0.000 0.289 151 T C 0.732 175.556 174.700 0.208 0.000 1.082 151 T CA 0.010 62.250 62.100 0.234 0.000 1.009 151 T CB 1.191 70.129 68.868 0.118 0.000 1.234 151 T HN 2.307 nan 8.240 nan 0.000 0.526 152 G N 1.021 109.835 108.800 0.025 0.000 2.283 152 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.280 152 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.280 152 G C -0.158 174.807 174.900 0.108 0.000 1.029 152 G CA 0.573 45.664 45.100 -0.015 0.000 0.840 152 G HN 1.350 nan 8.290 nan 0.000 0.505 153 F N -1.494 118.564 119.950 0.179 0.000 2.458 153 F HA 0.850 5.372 4.527 -0.009 0.000 0.330 153 F C -0.319 175.782 175.800 0.501 0.000 1.082 153 F CA -2.557 55.613 58.000 0.283 0.000 0.995 153 F CB 1.382 40.539 39.000 0.261 0.000 1.170 153 F HN 0.143 nan 8.300 nan 0.000 0.478 154 Y N 3.933 124.616 120.300 0.638 0.000 2.482 154 Y HA 0.507 5.052 4.550 -0.008 0.000 0.334 154 Y C -2.924 173.328 175.900 0.587 0.000 1.091 154 Y CA -2.293 56.146 58.100 0.566 0.000 1.027 154 Y CB 2.574 41.269 38.460 0.390 0.000 1.306 154 Y HN 0.527 nan 8.280 nan 0.000 0.446 155 P HA 0.085 nan 4.420 nan 0.000 0.293 155 P C -0.823 176.477 177.300 0.001 0.000 1.304 155 P CA -0.163 62.534 63.100 -0.671 0.000 0.767 155 P CB 0.880 31.980 31.700 -1.000 0.000 1.247 156 D N -0.051 120.308 120.400 -0.069 0.000 2.541 156 D HA 0.001 4.636 4.640 -0.008 0.000 0.231 156 D C -0.727 175.763 176.300 0.316 0.000 1.163 156 D CA 0.441 54.445 54.000 0.007 0.000 1.077 156 D CB -1.338 39.099 40.800 -0.606 0.000 1.110 156 D HN 0.206 nan 8.370 nan 0.000 0.499 157 H N 1.076 120.085 119.070 -0.102 0.000 2.597 157 H HA 0.273 4.824 4.556 -0.007 0.000 0.225 157 H C -0.613 174.414 175.328 -0.502 0.000 1.422 157 H CA -0.649 55.174 56.048 -0.376 0.000 1.335 157 H CB 0.131 29.635 29.762 -0.431 0.000 1.783 157 H HN 0.101 nan 8.280 nan 0.000 0.513 158 V N -1.788 117.973 119.914 -0.256 0.000 2.864 158 V HA 0.685 4.800 4.120 -0.008 0.000 0.314 158 V C -0.005 176.009 176.094 -0.134 0.000 1.073 158 V CA -0.904 61.238 62.300 -0.264 0.000 0.956 158 V CB 3.206 34.762 31.823 -0.445 0.000 1.023 158 V HN 0.282 nan 8.190 nan 0.000 0.435 159 E N 2.626 122.781 120.200 -0.075 0.000 2.218 159 E HA 0.586 4.931 4.350 -0.008 0.000 0.263 159 E C -1.337 175.252 176.600 -0.019 0.000 0.879 159 E CA -0.520 55.895 56.400 0.025 0.000 0.762 159 E CB 2.497 32.282 29.700 0.141 0.000 1.166 159 E HN 0.822 nan 8.360 nan 0.000 0.415 160 L N 2.726 123.940 121.223 -0.014 0.000 2.329 160 L HA 0.652 4.987 4.340 -0.008 0.000 0.279 160 L C -0.929 175.932 176.870 -0.016 0.000 1.014 160 L CA -0.181 54.627 54.840 -0.054 0.000 0.814 160 L CB 1.216 43.218 42.059 -0.094 0.000 1.257 160 L HN 0.631 nan 8.230 nan 0.000 0.424 161 S N 1.762 117.449 115.700 -0.022 0.000 2.556 161 S HA 0.582 5.047 4.470 -0.008 0.000 0.271 161 S C -1.562 173.030 174.600 -0.014 0.000 1.135 161 S CA -0.840 57.374 58.200 0.023 0.000 0.858 161 S CB 0.867 64.158 63.200 0.150 0.000 1.114 161 S HN 0.634 nan 8.310 nan 0.000 0.468 162 W N 0.494 121.773 121.300 -0.035 0.000 2.449 162 W HA 0.685 5.339 4.660 -0.009 0.000 0.331 162 W C -1.228 175.187 176.519 -0.172 0.000 1.119 162 W CA -0.079 57.269 57.345 0.005 0.000 1.240 162 W CB 1.217 30.646 29.460 -0.051 0.000 1.251 162 W HN 0.670 nan 8.180 nan 0.000 0.576 163 W N 2.778 124.202 121.300 0.206 0.000 2.687 163 W HA 0.532 5.189 4.660 -0.005 0.000 0.328 163 W C -1.357 175.182 176.519 0.033 0.000 1.012 163 W CA -0.893 56.496 57.345 0.073 0.000 1.262 163 W CB 0.904 30.384 29.460 0.033 0.000 1.331 163 W HN -0.163 nan 8.180 nan 0.000 0.433 164 V N 4.673 124.651 119.914 0.106 0.000 2.370 164 V HA 0.229 4.344 4.120 -0.008 0.000 0.279 164 V C 0.377 176.444 176.094 -0.046 0.000 1.029 164 V CA -0.943 61.314 62.300 -0.073 0.000 0.870 164 V CB 1.267 32.996 31.823 -0.156 0.000 0.984 164 V HN 0.707 nan 8.190 nan 0.000 0.451 165 N N 4.080 122.733 118.700 -0.078 0.000 2.693 165 N HA -0.244 4.491 4.740 -0.008 0.000 0.249 165 N C 1.142 176.696 175.510 0.072 0.000 1.119 165 N CA 1.522 54.566 53.050 -0.009 0.000 0.717 165 N CB -1.077 37.388 38.487 -0.036 0.000 1.071 165 N HN 1.497 nan 8.380 nan 0.000 0.555 166 G N -1.469 107.433 108.800 0.170 0.000 2.195 166 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.224 166 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.224 166 G C -0.101 175.046 174.900 0.411 0.000 0.990 166 G CA 0.480 45.715 45.100 0.225 0.000 0.639 166 G HN 0.464 nan 8.290 nan 0.000 0.514 167 K N 0.848 121.418 120.400 0.284 0.000 2.323 167 K HA 0.469 4.784 4.320 -0.008 0.000 0.259 167 K C -0.112 176.377 176.600 -0.185 0.000 0.947 167 K CA -0.671 55.687 56.287 0.117 0.000 0.819 167 K CB 2.138 34.645 32.500 0.012 0.000 1.109 167 K HN 0.294 nan 8.250 nan 0.000 0.429 168 E N 2.540 122.279 120.200 -0.768 0.000 2.415 168 E HA 0.068 4.413 4.350 -0.008 0.000 0.263 168 E C -0.670 175.504 176.600 -0.711 0.000 0.995 168 E CA -0.487 55.140 56.400 -1.289 0.000 0.915 168 E CB 0.664 29.412 29.700 -1.587 0.000 0.951 168 E HN 0.358 nan 8.360 nan 0.000 0.449 169 V N 2.876 122.417 119.914 -0.622 0.000 2.628 169 V HA 0.381 4.496 4.120 -0.008 0.000 0.306 169 V C 0.053 175.829 176.094 -0.531 0.000 1.045 169 V CA -0.465 61.571 62.300 -0.441 0.000 0.905 169 V CB 1.742 33.427 31.823 -0.229 0.000 0.997 169 V HN 0.841 nan 8.190 nan 0.000 0.436 170 H N 1.453 120.460 119.070 -0.106 0.000 2.501 170 H HA 0.267 4.820 4.556 -0.005 0.000 0.281 170 H C 1.510 176.798 175.328 -0.066 0.000 0.988 170 H CA 0.864 56.871 56.048 -0.068 0.000 1.232 170 H CB 0.547 30.269 29.762 -0.066 0.000 1.455 170 H HN 0.723 nan 8.280 nan 0.000 0.501 171 S N 0.272 115.991 115.700 0.031 0.000 2.573 171 S HA 0.175 4.640 4.470 -0.008 0.000 0.297 171 S C 1.281 175.836 174.600 -0.076 0.000 1.280 171 S CA 0.959 59.143 58.200 -0.026 0.000 1.061 171 S CB -0.134 63.037 63.200 -0.049 0.000 0.812 171 S HN 0.822 nan 8.310 nan 0.000 0.500 172 G N 2.675 111.433 108.800 -0.071 0.000 2.198 172 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.260 172 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.260 172 G C -0.101 174.712 174.900 -0.146 0.000 1.025 172 G CA 0.233 45.269 45.100 -0.108 0.000 0.769 172 G HN 1.013 nan 8.290 nan 0.000 0.507 173 V N -0.244 119.619 119.914 -0.084 0.000 2.540 173 V HA 0.820 4.935 4.120 -0.008 0.000 0.302 173 V C 0.068 176.181 176.094 0.032 0.000 1.035 173 V CA -0.095 62.173 62.300 -0.053 0.000 0.873 173 V CB 2.158 33.997 31.823 0.027 0.000 0.992 173 V HN 0.510 nan 8.190 nan 0.000 0.428 174 S N 2.675 118.418 115.700 0.072 0.000 2.736 174 S HA 0.615 5.080 4.470 -0.008 0.000 0.285 174 S C -0.532 174.150 174.600 0.138 0.000 1.163 174 S CA -0.345 57.906 58.200 0.086 0.000 1.025 174 S CB 1.370 64.596 63.200 0.043 0.000 1.030 174 S HN 0.794 nan 8.310 nan 0.000 0.486 175 T N 3.808 118.439 114.554 0.129 0.000 2.823 175 T HA 0.368 4.713 4.350 -0.008 0.000 0.279 175 T C -0.781 173.973 174.700 0.091 0.000 0.998 175 T CA -0.743 61.433 62.100 0.127 0.000 0.994 175 T CB 0.895 69.835 68.868 0.120 0.000 0.960 175 T HN 0.532 nan 8.240 nan 0.000 0.448 176 D N 4.294 124.748 120.400 0.089 0.000 2.488 176 D HA 0.055 4.690 4.640 -0.008 0.000 0.238 176 D C -1.063 175.279 176.300 0.070 0.000 1.138 176 D CA -1.222 52.823 54.000 0.075 0.000 0.873 176 D CB 1.175 42.024 40.800 0.081 0.000 1.183 176 D HN 0.285 nan 8.370 nan 0.000 0.458 177 P HA -0.068 nan 4.420 nan 0.000 0.220 177 P C 0.200 177.529 177.300 0.048 0.000 1.152 177 P CA 0.834 63.961 63.100 0.045 0.000 0.812 177 P CB 0.758 32.476 31.700 0.030 0.000 0.792 178 Q N 0.140 119.973 119.800 0.056 0.000 2.337 178 Q HA 0.440 4.775 4.340 -0.008 0.000 0.270 178 Q C -2.626 173.427 176.000 0.089 0.000 1.043 178 Q CA -2.332 53.508 55.803 0.060 0.000 0.794 178 Q CB 1.890 30.659 28.738 0.052 0.000 1.281 178 Q HN 0.061 nan 8.270 nan 0.000 0.446 179 P HA 0.188 nan 4.420 nan 0.000 0.275 179 P C -0.418 176.998 177.300 0.193 0.000 1.227 179 P CA -0.422 62.778 63.100 0.167 0.000 0.781 179 P CB 0.579 32.389 31.700 0.183 0.000 0.906 180 L N 2.298 123.625 121.223 0.174 0.000 2.464 180 L HA 0.192 4.527 4.340 -0.008 0.000 0.264 180 L C 1.115 178.101 176.870 0.194 0.000 1.199 180 L CA 0.345 55.274 54.840 0.149 0.000 0.818 180 L CB 0.053 42.154 42.059 0.070 0.000 1.102 180 L HN 0.208 nan 8.230 nan 0.000 0.473 181 K N 1.433 121.880 120.400 0.079 0.000 2.227 181 K HA 0.160 4.475 4.320 -0.008 0.000 0.280 181 K C 0.424 176.958 176.600 -0.109 0.000 1.041 181 K CA -0.252 55.961 56.287 -0.124 0.000 0.905 181 K CB 1.249 33.680 32.500 -0.116 0.000 1.068 181 K HN 0.558 nan 8.250 nan 0.000 0.470 182 E N 1.417 121.518 120.200 -0.165 0.000 2.051 182 E HA -0.098 4.247 4.350 -0.008 0.000 0.189 182 E C -0.001 176.538 176.600 -0.101 0.000 0.979 182 E CA 0.860 57.191 56.400 -0.115 0.000 0.803 182 E CB 0.368 29.990 29.700 -0.130 0.000 0.761 182 E HN 0.350 nan 8.360 nan 0.000 0.451 183 Q N 0.348 120.072 119.800 -0.127 0.000 2.644 183 Q HA 0.166 4.501 4.340 -0.008 0.000 0.245 183 Q C -2.150 173.791 176.000 -0.099 0.000 1.064 183 Q CA -1.753 53.989 55.803 -0.100 0.000 0.860 183 Q CB 1.242 29.918 28.738 -0.104 0.000 1.145 183 Q HN 0.095 nan 8.270 nan 0.000 0.515 184 P HA -0.158 nan 4.420 nan 0.000 0.221 184 P C 1.041 178.316 177.300 -0.043 0.000 1.145 184 P CA 1.218 64.285 63.100 -0.055 0.000 0.795 184 P CB 0.367 32.050 31.700 -0.028 0.000 0.775 185 A N -0.937 121.858 122.820 -0.043 0.000 1.933 185 A HA -0.097 4.218 4.320 -0.008 0.000 0.218 185 A C 1.240 178.804 177.584 -0.034 0.000 1.175 185 A CA 0.920 52.938 52.037 -0.032 0.000 0.628 185 A CB -1.223 17.758 19.000 -0.032 0.000 0.814 185 A HN 0.146 nan 8.150 nan 0.000 0.444 186 L N -0.778 120.413 121.223 -0.052 0.000 2.418 186 L HA 0.139 4.474 4.340 -0.008 0.000 0.265 186 L C 1.419 178.264 176.870 -0.043 0.000 1.143 186 L CA -0.189 54.618 54.840 -0.054 0.000 0.809 186 L CB 0.717 42.727 42.059 -0.081 0.000 1.124 186 L HN 0.412 nan 8.230 nan 0.000 0.456 187 N N -0.151 118.533 118.700 -0.027 0.000 2.354 187 N HA -0.128 4.607 4.740 -0.008 0.000 0.179 187 N C 0.331 175.844 175.510 0.005 0.000 1.021 187 N CA 0.834 53.887 53.050 0.005 0.000 0.887 187 N CB 0.343 38.840 38.487 0.016 0.000 0.974 187 N HN 0.722 nan 8.380 nan 0.000 0.437 188 D N -0.982 119.370 120.400 -0.080 0.000 2.463 188 D HA 0.077 4.712 4.640 -0.008 0.000 0.224 188 D C -0.174 175.925 176.300 -0.336 0.000 1.174 188 D CA -0.278 53.577 54.000 -0.241 0.000 0.829 188 D CB -0.131 40.485 40.800 -0.307 0.000 0.993 188 D HN -0.060 nan 8.370 nan 0.000 0.497 189 S N 0.533 116.125 115.700 -0.180 0.000 2.558 189 S HA 0.046 4.511 4.470 -0.008 0.000 0.291 189 S C 0.543 174.981 174.600 -0.271 0.000 1.306 189 S CA -0.423 57.641 58.200 -0.228 0.000 1.056 189 S CB 0.515 63.575 63.200 -0.234 0.000 0.836 189 S HN 0.165 nan 8.310 nan 0.000 0.504 190 R N 2.028 122.385 120.500 -0.239 0.000 2.560 190 R HA 0.357 4.692 4.340 -0.008 0.000 0.270 190 R C -0.926 175.116 176.300 -0.429 0.000 1.074 190 R CA -0.298 55.695 56.100 -0.178 0.000 1.140 190 R CB 0.445 30.683 30.300 -0.102 0.000 1.073 190 R HN 0.628 nan 8.270 nan 0.000 0.527 191 Y N -0.687 119.376 120.300 -0.395 0.000 2.528 191 Y HA 0.590 5.136 4.550 -0.007 0.000 0.335 191 Y C 0.185 175.519 175.900 -0.943 0.000 1.093 191 Y CA -0.869 56.864 58.100 -0.611 0.000 1.134 191 Y CB 2.014 40.090 38.460 -0.639 0.000 1.253 191 Y HN 0.625 nan 8.280 nan 0.000 0.478 192 A N 1.987 124.645 122.820 -0.269 0.000 2.413 192 A HA 0.851 5.166 4.320 -0.008 0.000 0.307 192 A C -2.004 175.699 177.584 0.199 0.000 1.087 192 A CA -0.664 51.361 52.037 -0.020 0.000 0.750 192 A CB 1.594 20.611 19.000 0.029 0.000 1.296 192 A HN 0.682 nan 8.150 nan 0.000 0.423 193 L N 0.863 122.306 121.223 0.367 0.000 2.393 193 L HA 0.841 5.176 4.340 -0.008 0.000 0.260 193 L C -0.182 176.801 176.870 0.189 0.000 1.002 193 L CA 0.085 55.097 54.840 0.287 0.000 0.818 193 L CB 2.294 44.566 42.059 0.355 0.000 1.369 193 L HN 0.922 nan 8.230 nan 0.000 0.412 194 S N 1.929 117.710 115.700 0.136 0.000 2.568 194 S HA 0.924 5.389 4.470 -0.008 0.000 0.293 194 S C -1.162 173.514 174.600 0.125 0.000 1.089 194 S CA -0.182 58.085 58.200 0.111 0.000 0.945 194 S CB 1.732 64.976 63.200 0.074 0.000 1.077 194 S HN 0.929 nan 8.310 nan 0.000 0.485 195 S N 1.049 116.851 115.700 0.170 0.000 2.607 195 S HA 0.780 5.245 4.470 -0.008 0.000 0.273 195 S C -1.697 173.136 174.600 0.387 0.000 1.148 195 S CA -0.787 57.575 58.200 0.270 0.000 0.833 195 S CB 1.344 64.710 63.200 0.276 0.000 1.130 195 S HN 0.853 nan 8.310 nan 0.000 0.470 196 R N 0.696 121.417 120.500 0.368 0.000 2.744 196 R HA 0.733 5.068 4.340 -0.008 0.000 0.279 196 R C -1.771 174.435 176.300 -0.155 0.000 0.977 196 R CA -0.726 55.464 56.100 0.151 0.000 0.906 196 R CB 1.842 32.153 30.300 0.018 0.000 1.197 196 R HN 0.420 nan 8.270 nan 0.000 0.463 197 L N 1.448 122.283 121.223 -0.646 0.000 2.404 197 L HA 0.535 4.870 4.340 -0.008 0.000 0.272 197 L C -1.184 175.355 176.870 -0.552 0.000 0.980 197 L CA -0.328 53.963 54.840 -0.916 0.000 0.836 197 L CB 1.576 42.514 42.059 -1.869 0.000 1.238 197 L HN 0.589 nan 8.230 nan 0.000 0.408 198 R N 4.574 124.867 120.500 -0.345 0.000 2.387 198 R HA 0.852 5.187 4.340 -0.008 0.000 0.314 198 R C -1.438 174.753 176.300 -0.182 0.000 0.958 198 R CA -0.547 55.406 56.100 -0.244 0.000 0.846 198 R CB 1.498 31.701 30.300 -0.161 0.000 1.147 198 R HN 0.628 nan 8.270 nan 0.000 0.447 199 V N 0.667 120.497 119.914 -0.139 0.000 3.007 199 V HA 0.548 4.663 4.120 -0.008 0.000 0.311 199 V C -0.223 175.917 176.094 0.076 0.000 1.120 199 V CA -1.109 61.173 62.300 -0.029 0.000 0.980 199 V CB 1.952 33.790 31.823 0.025 0.000 1.033 199 V HN 0.855 nan 8.190 nan 0.000 0.429 200 S N 2.214 118.024 115.700 0.184 0.000 2.537 200 S HA 0.407 4.872 4.470 -0.008 0.000 0.286 200 S C 1.607 176.359 174.600 0.254 0.000 1.299 200 S CA 0.069 58.394 58.200 0.209 0.000 1.067 200 S CB 0.885 64.227 63.200 0.236 0.000 0.864 200 S HN 2.031 nan 8.310 nan 0.000 0.494 201 A N 3.309 126.226 122.820 0.161 0.000 1.957 201 A HA -0.302 4.013 4.320 -0.008 0.000 0.224 201 A C 2.547 180.259 177.584 0.213 0.000 1.287 201 A CA 2.887 55.035 52.037 0.185 0.000 0.682 201 A CB -2.232 16.842 19.000 0.123 0.000 0.833 201 A HN 1.257 nan 8.150 nan 0.000 0.482 202 T N -3.187 111.428 114.554 0.102 0.000 2.833 202 T HA -0.144 4.201 4.350 -0.008 0.000 0.269 202 T C 1.553 176.214 174.700 -0.064 0.000 1.054 202 T CA 1.712 63.791 62.100 -0.036 0.000 1.135 202 T CB -0.577 68.183 68.868 -0.180 0.000 0.869 202 T HN 0.322 nan 8.240 nan 0.000 0.466 203 F N -0.184 119.875 119.950 0.181 0.000 2.234 203 F HA 0.196 4.718 4.527 -0.007 0.000 0.299 203 F C 2.377 178.427 175.800 0.416 0.000 1.087 203 F CA 0.647 58.800 58.000 0.256 0.000 1.340 203 F CB -0.553 38.607 39.000 0.267 0.000 1.031 203 F HN 0.300 nan 8.300 nan 0.000 0.500 204 W N 1.325 122.813 121.300 0.314 0.000 2.436 204 W HA -0.097 4.558 4.660 -0.008 0.000 0.284 204 W C 0.650 177.267 176.519 0.163 0.000 1.225 204 W CA 0.941 58.384 57.345 0.164 0.000 1.271 204 W CB -0.212 29.222 29.460 -0.044 0.000 1.114 204 W HN 0.058 nan 8.180 nan 0.000 0.559 205 Q N 1.276 121.100 119.800 0.040 0.000 2.294 205 Q HA -0.002 4.333 4.340 -0.008 0.000 0.256 205 Q C -0.482 175.480 176.000 -0.063 0.000 0.907 205 Q CA 0.026 55.781 55.803 -0.079 0.000 0.954 205 Q CB -0.464 28.286 28.738 0.019 0.000 1.102 205 Q HN -0.024 nan 8.270 nan 0.000 0.429 206 N N 0.299 118.972 118.700 -0.046 0.000 2.504 206 N HA 0.207 4.942 4.740 -0.008 0.000 0.280 206 N C -2.421 173.106 175.510 0.027 0.000 1.052 206 N CA -2.242 50.811 53.050 0.005 0.000 0.887 206 N CB 1.764 40.282 38.487 0.052 0.000 1.323 206 N HN -0.174 nan 8.380 nan 0.000 0.509 207 P HA -0.032 nan 4.420 nan 0.000 0.221 207 P C 0.580 177.994 177.300 0.189 0.000 1.145 207 P CA 1.165 64.295 63.100 0.050 0.000 0.795 207 P CB 0.366 32.064 31.700 -0.003 0.000 0.775 208 R N -2.186 118.426 120.500 0.186 0.000 2.334 208 R HA 0.132 4.467 4.340 -0.008 0.000 0.216 208 R C 0.132 176.636 176.300 0.340 0.000 0.905 208 R CA -0.153 56.118 56.100 0.286 0.000 1.064 208 R CB -0.174 30.217 30.300 0.153 0.000 1.046 208 R HN 0.171 nan 8.270 nan 0.000 0.508 209 N N 1.560 120.387 118.700 0.211 0.000 2.470 209 N HA -0.018 4.718 4.740 -0.008 0.000 0.268 209 N C -0.932 174.425 175.510 -0.255 0.000 1.136 209 N CA 0.256 53.288 53.050 -0.031 0.000 0.961 209 N CB 0.793 39.280 38.487 -0.000 0.000 1.067 209 N HN 0.165 nan 8.380 nan 0.000 0.468 210 H N 2.317 120.951 119.070 -0.728 0.000 2.587 210 H HA 0.414 4.965 4.556 -0.008 0.000 0.325 210 H C -1.281 173.588 175.328 -0.764 0.000 1.012 210 H CA -0.599 54.841 56.048 -1.012 0.000 1.213 210 H CB 0.109 29.117 29.762 -1.257 0.000 1.431 210 H HN 0.276 nan 8.280 nan 0.000 0.492 211 F N 4.269 123.835 119.950 -0.640 0.000 2.444 211 F HA 0.482 5.004 4.527 -0.009 0.000 0.342 211 F C 0.208 175.798 175.800 -0.349 0.000 1.121 211 F CA -0.826 57.014 58.000 -0.268 0.000 0.997 211 F CB 1.515 40.542 39.000 0.046 0.000 1.130 211 F HN 0.445 nan 8.300 nan 0.000 0.454 212 R N 2.343 122.877 120.500 0.056 0.000 2.538 212 R HA 0.641 4.976 4.340 -0.008 0.000 0.292 212 R C -1.775 174.605 176.300 0.134 0.000 1.008 212 R CA -0.481 55.634 56.100 0.025 0.000 0.896 212 R CB 1.583 31.881 30.300 -0.004 0.000 1.187 212 R HN 0.902 nan 8.270 nan 0.000 0.440 213 c N 4.006 122.542 118.600 -0.107 0.000 2.307 213 c HA 0.453 5.018 4.570 -0.008 0.000 0.340 213 c C -0.484 173.460 174.090 -0.244 0.000 1.275 213 c CA -0.128 55.925 56.329 -0.461 0.000 1.811 213 c CB 0.849 42.908 42.510 -0.751 0.000 2.372 213 c HN 0.894 nan 8.230 nan 0.000 0.531 214 Q N 4.144 123.832 119.800 -0.187 0.000 2.337 214 Q HA 0.716 5.052 4.340 -0.008 0.000 0.270 214 Q C -1.729 174.202 176.000 -0.114 0.000 1.043 214 Q CA -0.489 55.247 55.803 -0.112 0.000 0.794 214 Q CB 1.975 30.678 28.738 -0.058 0.000 1.281 214 Q HN 0.682 nan 8.270 nan 0.000 0.446 215 V N 3.532 123.369 119.914 -0.129 0.000 2.443 215 V HA 0.230 4.345 4.120 -0.008 0.000 0.293 215 V C -0.741 175.267 176.094 -0.143 0.000 1.021 215 V CA -0.817 61.399 62.300 -0.140 0.000 0.848 215 V CB 1.548 33.268 31.823 -0.172 0.000 0.998 215 V HN 0.742 nan 8.190 nan 0.000 0.424 216 Q N 4.112 123.816 119.800 -0.160 0.000 2.337 216 Q HA 0.409 4.744 4.340 -0.008 0.000 0.255 216 Q C -1.190 174.592 176.000 -0.363 0.000 0.997 216 Q CA -0.045 55.597 55.803 -0.268 0.000 0.925 216 Q CB 0.860 29.437 28.738 -0.268 0.000 1.212 216 Q HN 0.610 nan 8.270 nan 0.000 0.436 217 F N 4.824 124.494 119.950 -0.467 0.000 2.408 217 F HA 0.452 4.974 4.527 -0.008 0.000 0.344 217 F C -1.409 174.094 175.800 -0.496 0.000 1.112 217 F CA -0.641 57.123 58.000 -0.395 0.000 1.096 217 F CB 0.642 39.497 39.000 -0.241 0.000 1.129 217 F HN 0.521 nan 8.300 nan 0.000 0.486 218 Y N 4.982 124.745 120.300 -0.895 0.000 2.331 218 Y HA 0.614 5.159 4.550 -0.008 0.000 0.338 218 Y C 0.609 175.948 175.900 -0.934 0.000 0.976 218 Y CA -0.034 57.675 58.100 -0.651 0.000 1.137 218 Y CB 1.545 39.759 38.460 -0.410 0.000 1.172 218 Y HN 0.777 nan 8.280 nan 0.000 0.478 219 G N 1.687 110.302 108.800 -0.308 0.000 3.551 219 G HA2 0.326 4.281 3.960 -0.008 0.000 0.174 219 G HA3 0.326 4.281 3.960 -0.008 0.000 0.174 219 G C -1.075 173.846 174.900 0.036 0.000 1.280 219 G CA -0.546 44.496 45.100 -0.097 0.000 1.236 219 G HN 0.270 nan 8.290 nan 0.000 0.731 220 L N 1.475 122.730 121.223 0.054 0.000 2.468 220 L HA 0.650 4.985 4.340 -0.008 0.000 0.254 220 L C 0.875 177.748 176.870 0.006 0.000 1.171 220 L CA -0.025 54.821 54.840 0.010 0.000 0.809 220 L CB 1.598 43.615 42.059 -0.070 0.000 1.155 220 L HN 0.679 nan 8.230 nan 0.000 0.473 221 S N -1.751 113.953 115.700 0.007 0.000 2.740 221 S HA 0.398 4.863 4.470 -0.008 0.000 0.300 221 S C 0.421 175.022 174.600 0.001 0.000 1.147 221 S CA -0.735 57.470 58.200 0.009 0.000 0.871 221 S CB 1.262 64.478 63.200 0.028 0.000 1.173 221 S HN 0.563 nan 8.310 nan 0.000 0.510 222 E N 0.423 120.625 120.200 0.004 0.000 2.418 222 E HA -0.123 4.222 4.350 -0.008 0.000 0.197 222 E C 1.453 178.066 176.600 0.021 0.000 1.026 222 E CA 0.278 56.683 56.400 0.008 0.000 0.862 222 E CB -0.234 29.470 29.700 0.006 0.000 0.799 222 E HN 0.717 nan 8.360 nan 0.000 0.518 223 N N 0.388 119.103 118.700 0.024 0.000 2.244 223 N HA -0.090 4.645 4.740 -0.008 0.000 0.183 223 N C 0.305 175.839 175.510 0.039 0.000 1.016 223 N CA 0.359 53.427 53.050 0.029 0.000 0.866 223 N CB 0.297 38.800 38.487 0.027 0.000 0.980 223 N HN 0.086 nan 8.380 nan 0.000 0.430 224 D N 0.657 121.085 120.400 0.046 0.000 2.371 224 D HA 0.001 4.636 4.640 -0.008 0.000 0.242 224 D C -0.289 176.068 176.300 0.095 0.000 1.218 224 D CA 0.493 54.535 54.000 0.070 0.000 0.945 224 D CB 0.997 41.842 40.800 0.074 0.000 1.137 224 D HN 0.289 nan 8.370 nan 0.000 0.464 225 E N 0.102 120.384 120.200 0.137 0.000 2.248 225 E HA 0.237 4.582 4.350 -0.008 0.000 0.267 225 E C -1.553 175.212 176.600 0.275 0.000 0.877 225 E CA -0.799 55.696 56.400 0.158 0.000 0.759 225 E CB 2.095 31.853 29.700 0.096 0.000 1.182 225 E HN 0.448 nan 8.360 nan 0.000 0.418 226 W N 4.882 126.180 121.300 -0.003 0.000 2.656 226 W HA 0.206 4.861 4.660 -0.008 0.000 0.327 226 W C -0.051 176.462 176.519 -0.010 0.000 1.041 226 W CA -0.493 56.846 57.345 -0.010 0.000 1.229 226 W CB 2.176 31.628 29.460 -0.013 0.000 1.397 226 W HN 0.755 nan 8.180 nan 0.000 0.479 227 T N -0.310 113.907 114.554 -0.561 0.000 2.990 227 T HA 0.095 4.440 4.350 -0.008 0.000 0.250 227 T C 0.737 175.119 174.700 -0.530 0.000 1.041 227 T CA 0.066 61.910 62.100 -0.428 0.000 1.010 227 T CB 0.462 69.141 68.868 -0.315 0.000 1.003 227 T HN 0.346 nan 8.240 nan 0.000 0.499 228 Q N 1.378 120.576 119.800 -1.004 0.000 2.527 228 Q HA 0.243 4.578 4.340 -0.008 0.000 0.189 228 Q C 0.509 176.396 176.000 -0.190 0.000 1.116 228 Q CA -0.139 55.309 55.803 -0.592 0.000 1.169 228 Q CB 0.447 28.792 28.738 -0.656 0.000 1.211 228 Q HN 0.223 nan 8.270 nan 0.000 0.649 229 D N -0.146 120.240 120.400 -0.023 0.000 2.323 229 D HA 0.005 4.640 4.640 -0.008 0.000 0.218 229 D C 0.496 176.889 176.300 0.154 0.000 0.973 229 D CA 0.316 54.352 54.000 0.060 0.000 0.890 229 D CB 0.461 41.282 40.800 0.036 0.000 1.011 229 D HN 0.410 nan 8.370 nan 0.000 0.499 230 R N 0.953 121.583 120.500 0.218 0.000 2.738 230 R HA 0.439 4.774 4.340 -0.008 0.000 0.268 230 R C 0.107 176.590 176.300 0.304 0.000 1.062 230 R CA -0.419 55.822 56.100 0.235 0.000 1.158 230 R CB 0.495 30.939 30.300 0.240 0.000 1.046 230 R HN -0.200 nan 8.270 nan 0.000 0.493 231 A N 2.308 125.205 122.820 0.129 0.000 2.546 231 A HA 0.048 4.363 4.320 -0.008 0.000 0.243 231 A C -0.001 177.446 177.584 -0.228 0.000 1.063 231 A CA -0.173 51.870 52.037 0.011 0.000 0.757 231 A CB 0.013 18.992 19.000 -0.034 0.000 0.991 231 A HN 0.787 nan 8.150 nan 0.000 0.503 232 K N 2.912 122.996 120.400 -0.526 0.000 2.476 232 K HA -0.038 4.277 4.320 -0.008 0.000 0.273 232 K C -1.917 174.258 176.600 -0.709 0.000 1.056 232 K CA -0.245 55.368 56.287 -1.123 0.000 1.150 232 K CB 0.358 32.496 32.500 -0.602 0.000 0.838 232 K HN 0.468 nan 8.250 nan 0.000 0.486 233 P HA 0.007 nan 4.420 nan 0.000 0.220 233 P C -0.108 177.090 177.300 -0.170 0.000 1.806 233 P CA -0.319 62.532 63.100 -0.416 0.000 0.976 233 P CB -0.266 31.189 31.700 -0.408 0.000 1.952 234 V N -0.711 119.107 119.914 -0.160 0.000 3.503 234 V HA 0.248 4.363 4.120 -0.008 0.000 0.300 234 V C 0.571 176.712 176.094 0.079 0.000 1.099 234 V CA -0.118 62.154 62.300 -0.047 0.000 1.117 234 V CB -0.778 31.002 31.823 -0.072 0.000 1.122 234 V HN 0.169 nan 8.190 nan 0.000 0.476 235 T N 4.185 118.769 114.554 0.051 0.000 2.867 235 T HA 0.399 4.744 4.350 -0.008 0.000 0.297 235 T C -0.025 174.656 174.700 -0.031 0.000 0.989 235 T CA 0.351 62.456 62.100 0.008 0.000 1.159 235 T CB -0.347 68.505 68.868 -0.027 0.000 0.928 235 T HN 1.066 nan 8.240 nan 0.000 0.538 236 Q N 1.649 121.419 119.800 -0.049 0.000 2.578 236 Q HA 0.485 4.820 4.340 -0.008 0.000 0.284 236 Q C -1.493 174.442 176.000 -0.108 0.000 0.960 236 Q CA -1.180 54.579 55.803 -0.073 0.000 0.809 236 Q CB 0.984 29.691 28.738 -0.052 0.000 1.462 236 Q HN 0.605 nan 8.270 nan 0.000 0.392 237 I N -0.568 119.932 120.570 -0.118 0.000 2.342 237 I HA 0.623 4.788 4.170 -0.008 0.000 0.291 237 I C -0.769 175.282 176.117 -0.110 0.000 1.010 237 I CA -0.532 60.691 61.300 -0.128 0.000 1.308 237 I CB 1.489 39.402 38.000 -0.145 0.000 1.400 237 I HN 0.362 nan 8.210 nan 0.000 0.488 238 V N 5.632 125.480 119.914 -0.110 0.000 2.495 238 V HA 0.745 4.860 4.120 -0.008 0.000 0.298 238 V C 0.028 176.060 176.094 -0.103 0.000 1.031 238 V CA -0.213 62.028 62.300 -0.099 0.000 0.871 238 V CB 1.376 33.141 31.823 -0.098 0.000 0.988 238 V HN 1.026 nan 8.190 nan 0.000 0.432 239 S N 2.835 118.482 115.700 -0.089 0.000 2.595 239 S HA 0.981 5.446 4.470 -0.008 0.000 0.281 239 S C -0.535 174.029 174.600 -0.059 0.000 1.117 239 S CA -0.564 57.581 58.200 -0.092 0.000 0.873 239 S CB 2.312 65.447 63.200 -0.108 0.000 1.108 239 S HN 1.287 nan 8.310 nan 0.000 0.477 240 A N 0.940 123.723 122.820 -0.062 0.000 2.469 240 A HA 0.938 5.253 4.320 -0.008 0.000 0.299 240 A C -0.966 176.611 177.584 -0.012 0.000 1.098 240 A CA -0.911 51.108 52.037 -0.029 0.000 0.737 240 A CB 1.414 20.389 19.000 -0.043 0.000 1.312 240 A HN 1.026 nan 8.150 nan 0.000 0.414 241 E N -0.280 119.938 120.200 0.029 0.000 2.372 241 E HA 0.699 5.044 4.350 -0.008 0.000 0.279 241 E C -0.951 175.693 176.600 0.073 0.000 0.946 241 E CA -0.982 55.423 56.400 0.008 0.000 0.769 241 E CB 2.009 31.716 29.700 0.011 0.000 1.230 241 E HN 1.189 nan 8.360 nan 0.000 0.442 242 A N 1.872 124.730 122.820 0.063 0.000 2.449 242 A HA 0.639 4.954 4.320 -0.008 0.000 0.302 242 A C -1.856 175.842 177.584 0.190 0.000 1.048 242 A CA -0.800 51.377 52.037 0.233 0.000 0.708 242 A CB 0.687 19.902 19.000 0.358 0.000 1.274 242 A HN 0.574 nan 8.150 nan 0.000 0.410 243 W N 1.198 122.647 121.300 0.247 0.000 2.448 243 W HA 0.544 5.200 4.660 -0.007 0.000 0.339 243 W C 1.012 177.487 176.519 -0.074 0.000 1.124 243 W CA 0.511 57.963 57.345 0.179 0.000 1.262 243 W CB 1.233 30.760 29.460 0.112 0.000 1.251 243 W HN 1.003 nan 8.180 nan 0.000 0.597 244 G N 1.327 110.180 108.800 0.089 0.000 2.667 244 G HA2 0.398 4.353 3.960 -0.008 0.000 0.250 244 G HA3 0.398 4.353 3.960 -0.008 0.000 0.250 244 G C -0.883 173.705 174.900 -0.519 0.000 1.212 244 G CA -0.718 44.045 45.100 -0.562 0.000 0.874 244 G HN 0.533 nan 8.290 nan 0.000 0.561 245 R N 0.515 120.546 120.500 -0.782 0.000 2.514 245 R HA 0.578 4.913 4.340 -0.008 0.000 0.296 245 R C 0.625 176.794 176.300 -0.218 0.000 1.012 245 R CA -0.135 55.749 56.100 -0.360 0.000 0.897 245 R CB 1.415 31.576 30.300 -0.232 0.000 1.184 245 R HN 0.495 nan 8.270 nan 0.000 0.440 246 A N 3.661 126.417 122.820 -0.106 0.000 1.824 246 A HA -0.016 4.299 4.320 -0.008 0.000 0.215 246 A C 0.178 177.752 177.584 -0.016 0.000 1.209 246 A CA 1.432 53.438 52.037 -0.052 0.000 0.614 246 A CB -0.261 18.719 19.000 -0.034 0.000 0.852 246 A HN 0.839 nan 8.150 nan 0.000 0.447 247 D N 0.000 120.399 120.400 -0.002 0.000 6.856 247 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 247 D CA 0.000 54.013 54.000 0.021 0.000 0.868 247 D CB 0.000 40.810 40.800 0.016 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683