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 1dqd_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSIT SGYWNWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYN PSLKSRLSIT RDTSRNQYYL QLKSVTPEDT ATYYcASPPG DATA SEQUENCE YYGSGPYAMD YWGQGTSVTV SSAKTTPPSV YPLAPGSAXQ TNSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIS PG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.584 176.600 -0.027 0.000 1.382 1 E CA 0.000 56.440 56.400 0.066 0.000 0.976 1 E CB 0.000 29.773 29.700 0.122 0.000 0.812 2 V N 1.595 121.407 119.914 -0.170 0.000 3.264 2 V HA 0.346 4.465 4.120 -0.002 0.000 0.304 2 V C -0.404 175.609 176.094 -0.134 0.000 1.086 2 V CA 0.242 62.352 62.300 -0.317 0.000 1.090 2 V CB 1.089 32.384 31.823 -0.879 0.000 1.112 2 V HN 0.323 nan 8.190 nan 0.000 0.472 3 Q N 1.514 121.258 119.800 -0.093 0.000 2.271 3 Q HA 0.650 4.989 4.340 -0.002 0.000 0.268 3 Q C -1.844 174.159 176.000 0.005 0.000 1.021 3 Q CA -0.284 55.515 55.803 -0.006 0.000 0.802 3 Q CB 2.121 30.858 28.738 -0.001 0.000 1.282 3 Q HN 0.512 nan 8.270 nan 0.000 0.431 4 L N 1.931 123.189 121.223 0.059 0.000 2.346 4 L HA 0.595 4.933 4.340 -0.002 0.000 0.274 4 L C -0.841 176.055 176.870 0.043 0.000 1.007 4 L CA -0.354 54.514 54.840 0.046 0.000 0.818 4 L CB 2.006 44.122 42.059 0.095 0.000 1.284 4 L HN 0.502 nan 8.230 nan 0.000 0.424 5 Q N 2.314 122.114 119.800 -0.000 0.000 2.274 5 Q HA 0.396 4.735 4.340 -0.002 0.000 0.268 5 Q C -1.409 174.598 176.000 0.012 0.000 1.015 5 Q CA -0.729 55.086 55.803 0.020 0.000 0.775 5 Q CB 2.022 30.767 28.738 0.012 0.000 1.256 5 Q HN 0.583 nan 8.270 nan 0.000 0.442 6 E N 1.405 121.641 120.200 0.060 0.000 2.289 6 E HA 0.373 4.722 4.350 -0.002 0.000 0.278 6 E C -1.160 175.488 176.600 0.080 0.000 1.032 6 E CA 0.185 56.650 56.400 0.109 0.000 0.854 6 E CB 1.592 31.390 29.700 0.163 0.000 1.046 6 E HN 0.402 nan 8.360 nan 0.000 0.409 7 S N 1.266 117.017 115.700 0.086 0.000 2.557 7 S HA 0.900 5.369 4.470 -0.002 0.000 0.291 7 S C -0.344 174.277 174.600 0.035 0.000 1.116 7 S CA -0.396 57.834 58.200 0.050 0.000 0.992 7 S CB 1.841 65.068 63.200 0.045 0.000 1.028 7 S HN 0.701 nan 8.310 nan 0.000 0.484 8 G N 2.507 111.307 108.800 0.000 0.000 2.320 8 G HA2 0.436 4.395 3.960 -0.002 0.000 0.297 8 G HA3 0.436 4.395 3.960 -0.002 0.000 0.297 8 G C -3.370 171.502 174.900 -0.046 0.000 1.344 8 G CA -0.816 44.263 45.100 -0.035 0.000 0.851 8 G HN 0.555 nan 8.290 nan 0.000 0.567 9 P HA 0.306 nan 4.420 nan 0.000 0.272 9 P C 0.750 178.015 177.300 -0.058 0.000 1.230 9 P CA 0.271 63.338 63.100 -0.055 0.000 0.788 9 P CB 1.536 33.201 31.700 -0.059 0.000 0.949 10 S N 0.399 116.076 115.700 -0.038 0.000 2.497 10 S HA 0.133 4.602 4.470 -0.002 0.000 0.218 10 S C 0.683 175.274 174.600 -0.015 0.000 1.023 10 S CA -0.262 57.918 58.200 -0.033 0.000 0.913 10 S CB 0.113 63.294 63.200 -0.032 0.000 0.800 10 S HN 0.477 nan 8.310 nan 0.000 0.505 11 L N 3.113 124.338 121.223 0.003 0.000 2.385 11 L HA 0.770 5.109 4.340 -0.002 0.000 0.273 11 L C -1.357 175.538 176.870 0.042 0.000 0.990 11 L CA -0.805 54.066 54.840 0.051 0.000 0.821 11 L CB 1.982 44.102 42.059 0.101 0.000 1.279 11 L HN 0.226 nan 8.230 nan 0.000 0.412 12 V N 2.199 122.141 119.914 0.047 0.000 2.876 12 V HA 0.584 4.703 4.120 -0.002 0.000 0.312 12 V C -0.519 175.599 176.094 0.039 0.000 1.085 12 V CA -1.059 61.252 62.300 0.019 0.000 0.945 12 V CB 1.820 33.627 31.823 -0.027 0.000 1.017 12 V HN 0.919 nan 8.190 nan 0.000 0.428 13 K N 3.339 123.751 120.400 0.020 0.000 2.218 13 K HA 0.512 4.831 4.320 -0.002 0.000 0.276 13 K C -2.591 174.012 176.600 0.005 0.000 1.022 13 K CA -1.598 54.697 56.287 0.014 0.000 0.946 13 K CB 1.409 33.910 32.500 0.002 0.000 1.000 13 K HN 0.544 nan 8.250 nan 0.000 0.468 14 P HA -0.138 nan 4.420 nan 0.000 0.265 14 P C -0.110 177.187 177.300 -0.006 0.000 1.187 14 P CA 0.850 63.953 63.100 0.004 0.000 0.766 14 P CB 0.696 32.397 31.700 0.002 0.000 0.820 15 S N -0.315 115.381 115.700 -0.007 0.000 2.361 15 S HA -0.247 4.222 4.470 -0.002 0.000 0.247 15 S C 0.320 174.908 174.600 -0.021 0.000 1.218 15 S CA 0.905 59.097 58.200 -0.014 0.000 1.502 15 S CB -2.094 61.098 63.200 -0.014 0.000 1.893 15 S HN 0.594 nan 8.310 nan 0.000 0.610 16 Q N 1.427 121.213 119.800 -0.023 0.000 2.382 16 Q HA 0.501 4.840 4.340 -0.002 0.000 0.229 16 Q C -0.108 175.865 176.000 -0.045 0.000 1.006 16 Q CA 0.325 56.109 55.803 -0.032 0.000 0.916 16 Q CB 0.595 29.315 28.738 -0.031 0.000 1.235 16 Q HN 0.434 nan 8.270 nan 0.000 0.512 17 T N 1.667 116.187 114.554 -0.057 0.000 2.856 17 T HA 0.300 4.649 4.350 -0.002 0.000 0.292 17 T C -0.643 173.996 174.700 -0.101 0.000 0.980 17 T CA -0.500 61.554 62.100 -0.077 0.000 1.091 17 T CB 0.355 69.176 68.868 -0.078 0.000 0.936 17 T HN 0.240 nan 8.240 nan 0.000 0.503 18 L N 3.786 124.929 121.223 -0.134 0.000 2.265 18 L HA 0.531 4.870 4.340 -0.002 0.000 0.288 18 L C -0.323 176.410 176.870 -0.228 0.000 1.058 18 L CA 0.317 55.042 54.840 -0.192 0.000 0.809 18 L CB 0.907 42.817 42.059 -0.249 0.000 1.179 18 L HN 0.501 nan 8.230 nan 0.000 0.429 19 S N 6.205 121.778 115.700 -0.210 0.000 2.552 19 S HA 0.760 5.229 4.470 -0.002 0.000 0.314 19 S C -0.711 173.767 174.600 -0.204 0.000 1.099 19 S CA -0.524 57.557 58.200 -0.198 0.000 1.070 19 S CB 1.019 64.136 63.200 -0.138 0.000 0.998 19 S HN 0.547 nan 8.310 nan 0.000 0.474 20 L N 2.002 123.081 121.223 -0.241 0.000 2.371 20 L HA 0.663 5.002 4.340 -0.002 0.000 0.262 20 L C -0.366 176.521 176.870 0.028 0.000 1.006 20 L CA -0.700 54.030 54.840 -0.183 0.000 0.818 20 L CB 2.577 44.387 42.059 -0.415 0.000 1.354 20 L HN 0.455 nan 8.230 nan 0.000 0.415 21 T N 0.303 114.963 114.554 0.177 0.000 2.829 21 T HA 0.292 4.641 4.350 -0.002 0.000 0.280 21 T C -1.080 173.730 174.700 0.183 0.000 0.999 21 T CA -0.326 61.942 62.100 0.280 0.000 0.983 21 T CB 1.609 70.649 68.868 0.287 0.000 0.968 21 T HN 0.588 nan 8.240 nan 0.000 0.446 22 c N 4.429 122.972 118.600 -0.095 0.000 2.281 22 c HA 0.773 5.342 4.570 -0.002 0.000 0.323 22 c C 0.479 174.344 174.090 -0.376 0.000 1.270 22 c CA -0.579 55.492 56.329 -0.429 0.000 1.559 22 c CB -1.060 40.691 42.510 -1.264 0.000 2.239 22 c HN 0.936 nan 8.230 nan 0.000 0.488 23 S N 5.538 121.121 115.700 -0.195 0.000 2.451 23 S HA 0.740 5.209 4.470 -0.002 0.000 0.301 23 S C -0.901 173.613 174.600 -0.142 0.000 1.116 23 S CA -0.515 57.593 58.200 -0.152 0.000 1.093 23 S CB 1.346 64.501 63.200 -0.075 0.000 1.017 23 S HN 0.716 nan 8.310 nan 0.000 0.482 24 V N 4.281 124.086 119.914 -0.182 0.000 2.347 24 V HA 0.592 4.711 4.120 -0.002 0.000 0.280 24 V C 0.419 176.420 176.094 -0.156 0.000 1.021 24 V CA -0.446 61.735 62.300 -0.197 0.000 0.847 24 V CB 0.911 32.479 31.823 -0.425 0.000 0.990 24 V HN 1.072 nan 8.190 nan 0.000 0.444 25 T N 0.908 115.399 114.554 -0.105 0.000 2.824 25 T HA 0.727 5.076 4.350 -0.002 0.000 0.282 25 T C 0.719 175.367 174.700 -0.087 0.000 0.993 25 T CA 0.205 62.255 62.100 -0.084 0.000 0.967 25 T CB 1.699 70.535 68.868 -0.053 0.000 0.960 25 T HN 1.424 nan 8.240 nan 0.000 0.441 26 G N 1.656 110.406 108.800 -0.084 0.000 2.284 26 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.201 26 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.201 26 G C -0.321 174.520 174.900 -0.097 0.000 0.998 26 G CA 0.144 45.190 45.100 -0.089 0.000 0.651 26 G HN 1.003 nan 8.290 nan 0.000 0.489 27 D N -0.511 119.831 120.400 -0.098 0.000 2.648 27 D HA 0.494 5.133 4.640 -0.002 0.000 0.244 27 D C -0.759 175.494 176.300 -0.078 0.000 1.244 27 D CA 0.264 54.224 54.000 -0.066 0.000 0.772 27 D CB 1.585 42.354 40.800 -0.053 0.000 1.379 27 D HN 0.110 nan 8.370 nan 0.000 0.428 28 S N 0.308 115.984 115.700 -0.040 0.000 2.601 28 S HA 0.339 4.808 4.470 -0.002 0.000 0.271 28 S C 1.478 176.052 174.600 -0.043 0.000 1.305 28 S CA -0.530 57.629 58.200 -0.069 0.000 1.022 28 S CB 0.497 63.683 63.200 -0.024 0.000 0.940 28 S HN 0.399 nan 8.310 nan 0.000 0.525 29 I N 1.650 122.080 120.570 -0.234 0.000 3.883 29 I HA 0.182 4.351 4.170 -0.002 0.000 0.326 29 I C 1.614 177.774 176.117 0.071 0.000 1.283 29 I CA 0.233 61.335 61.300 -0.331 0.000 1.161 29 I CB -0.510 36.872 38.000 -1.031 0.000 1.012 29 I HN 0.651 nan 8.210 nan 0.000 0.421 30 T N -1.179 113.408 114.554 0.056 0.000 3.113 30 T HA 0.082 4.431 4.350 -0.002 0.000 0.263 30 T C 0.853 175.640 174.700 0.145 0.000 1.143 30 T CA 0.453 62.609 62.100 0.094 0.000 1.090 30 T CB -0.596 68.299 68.868 0.044 0.000 0.922 30 T HN 0.536 nan 8.240 nan 0.000 0.521 31 S N -0.426 115.365 115.700 0.151 0.000 2.521 31 S HA 0.733 5.202 4.470 -0.002 0.000 0.295 31 S C 0.300 174.926 174.600 0.043 0.000 1.098 31 S CA -0.276 57.946 58.200 0.036 0.000 0.999 31 S CB 1.620 64.808 63.200 -0.021 0.000 1.034 31 S HN 1.357 nan 8.310 nan 0.000 0.483 32 G N 1.222 109.912 108.800 -0.182 0.000 2.728 32 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.294 32 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.294 32 G C -1.415 173.084 174.900 -0.669 0.000 1.342 32 G CA -0.694 44.170 45.100 -0.394 0.000 0.866 32 G HN 0.939 nan 8.290 nan 0.000 0.534 33 Y N -1.246 118.688 120.300 -0.611 0.000 2.409 33 Y HA 0.689 5.239 4.550 -0.001 0.000 0.339 33 Y C 0.042 175.348 175.900 -0.989 0.000 1.033 33 Y CA -0.363 57.352 58.100 -0.643 0.000 1.094 33 Y CB 1.875 39.961 38.460 -0.624 0.000 1.210 33 Y HN 0.629 nan 8.280 nan 0.000 0.456 34 W N 3.514 124.680 121.300 -0.224 0.000 2.715 34 W HA 0.467 5.127 4.660 -0.000 0.000 0.331 34 W C -0.582 175.737 176.519 -0.333 0.000 1.031 34 W CA -0.632 56.396 57.345 -0.528 0.000 1.237 34 W CB 1.302 29.991 29.460 -1.284 0.000 1.378 34 W HN 0.560 nan 8.180 nan 0.000 0.454 35 N N 0.354 119.040 118.700 -0.023 0.000 2.701 35 N HA 0.692 5.431 4.740 -0.002 0.000 0.290 35 N C -1.726 173.700 175.510 -0.140 0.000 1.338 35 N CA -1.043 52.029 53.050 0.037 0.000 0.799 35 N CB 2.026 40.501 38.487 -0.019 0.000 1.491 35 N HN 0.425 nan 8.380 nan 0.000 0.540 36 W N 0.531 121.853 121.300 0.037 0.000 2.683 36 W HA 0.625 5.283 4.660 -0.002 0.000 0.329 36 W C -0.611 175.839 176.519 -0.115 0.000 1.037 36 W CA -0.533 56.834 57.345 0.037 0.000 1.232 36 W CB 1.473 30.999 29.460 0.111 0.000 1.390 36 W HN 0.233 nan 8.180 nan 0.000 0.465 37 I N 3.831 124.520 120.570 0.199 0.000 2.740 37 I HA 0.605 4.774 4.170 -0.002 0.000 0.303 37 I C -0.237 175.997 176.117 0.195 0.000 1.044 37 I CA -1.572 59.821 61.300 0.155 0.000 1.064 37 I CB 2.417 40.521 38.000 0.174 0.000 1.249 37 I HN 0.459 nan 8.210 nan 0.000 0.433 38 R N 2.965 123.470 120.500 0.008 0.000 2.725 38 R HA 0.603 4.942 4.340 -0.002 0.000 0.277 38 R C -1.379 174.777 176.300 -0.240 0.000 0.987 38 R CA -1.095 54.822 56.100 -0.304 0.000 0.901 38 R CB 2.386 32.149 30.300 -0.894 0.000 1.207 38 R HN 0.457 nan 8.270 nan 0.000 0.463 39 K N 3.134 123.406 120.400 -0.214 0.000 2.339 39 K HA 0.304 4.623 4.320 -0.002 0.000 0.264 39 K C -1.296 175.194 176.600 -0.183 0.000 0.986 39 K CA -0.550 55.693 56.287 -0.073 0.000 0.866 39 K CB 0.798 33.400 32.500 0.169 0.000 1.103 39 K HN 0.450 nan 8.250 nan 0.000 0.441 40 F N 4.324 124.291 119.950 0.029 0.000 2.370 40 F HA 0.303 4.828 4.527 -0.002 0.000 0.319 40 F C -1.461 174.362 175.800 0.038 0.000 1.129 40 F CA -2.065 55.948 58.000 0.023 0.000 1.109 40 F CB 0.565 39.582 39.000 0.028 0.000 1.262 40 F HN 0.470 nan 8.300 nan 0.000 0.534 41 P HA 0.140 nan 4.420 nan 0.000 0.267 41 P C 0.443 177.833 177.300 0.150 0.000 1.205 41 P CA 0.600 63.800 63.100 0.167 0.000 0.765 41 P CB 0.646 32.436 31.700 0.149 0.000 0.828 42 G N 3.182 112.049 108.800 0.113 0.000 2.184 42 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.206 42 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.206 42 G C 0.501 175.459 174.900 0.097 0.000 0.995 42 G CA 0.013 45.167 45.100 0.091 0.000 0.651 42 G HN 0.472 nan 8.290 nan 0.000 0.511 43 N N -0.585 118.187 118.700 0.119 0.000 2.741 43 N HA -0.162 4.577 4.740 -0.002 0.000 0.251 43 N C 0.651 176.237 175.510 0.126 0.000 1.112 43 N CA 2.006 55.122 53.050 0.110 0.000 0.750 43 N CB -1.216 37.313 38.487 0.071 0.000 1.119 43 N HN 1.190 nan 8.380 nan 0.000 0.561 44 K N -0.073 120.434 120.400 0.177 0.000 2.202 44 K HA 0.402 4.721 4.320 -0.002 0.000 0.264 44 K C -0.135 176.601 176.600 0.227 0.000 1.010 44 K CA -0.397 56.003 56.287 0.189 0.000 0.940 44 K CB 1.006 33.622 32.500 0.193 0.000 0.983 44 K HN -0.078 nan 8.250 nan 0.000 0.475 45 L N 1.534 122.869 121.223 0.187 0.000 2.331 45 L HA 0.379 4.718 4.340 -0.002 0.000 0.275 45 L C -0.469 176.527 176.870 0.211 0.000 1.022 45 L CA -0.259 54.684 54.840 0.172 0.000 0.812 45 L CB 1.337 43.496 42.059 0.166 0.000 1.257 45 L HN 0.947 nan 8.230 nan 0.000 0.435 46 E N 1.931 122.237 120.200 0.177 0.000 2.241 46 E HA 0.155 4.504 4.350 -0.002 0.000 0.263 46 E C -1.731 175.002 176.600 0.222 0.000 0.882 46 E CA -0.709 55.827 56.400 0.226 0.000 0.769 46 E CB 1.232 31.100 29.700 0.280 0.000 1.185 46 E HN 0.493 nan 8.360 nan 0.000 0.415 47 Y N 5.725 126.128 120.300 0.173 0.000 2.537 47 Y HA 0.071 4.620 4.550 -0.000 0.000 0.339 47 Y C 0.812 176.841 175.900 0.215 0.000 1.066 47 Y CA 0.462 58.676 58.100 0.190 0.000 1.357 47 Y CB 0.576 39.144 38.460 0.180 0.000 1.175 47 Y HN 0.703 nan 8.280 nan 0.000 0.525 48 M N 4.282 123.826 119.600 -0.094 0.000 2.325 48 M HA 0.259 4.738 4.480 -0.002 0.000 0.265 48 M C 0.974 177.351 176.300 0.129 0.000 1.094 48 M CA 1.149 56.495 55.300 0.077 0.000 1.161 48 M CB 0.230 32.896 32.600 0.110 0.000 1.358 48 M HN 0.829 nan 8.290 nan 0.000 0.446 49 G N -0.891 107.868 108.800 -0.068 0.000 2.315 49 G HA2 0.353 4.312 3.960 -0.002 0.000 0.294 49 G HA3 0.353 4.312 3.960 -0.002 0.000 0.294 49 G C -2.255 172.826 174.900 0.300 0.000 1.300 49 G CA -0.786 44.475 45.100 0.268 0.000 0.843 49 G HN 0.252 nan 8.290 nan 0.000 0.527 50 Y N -1.423 119.106 120.300 0.382 0.000 2.669 50 Y HA 0.891 5.440 4.550 -0.002 0.000 0.335 50 Y C -1.085 174.958 175.900 0.239 0.000 1.116 50 Y CA -2.259 56.024 58.100 0.304 0.000 1.081 50 Y CB 1.702 40.359 38.460 0.329 0.000 1.297 50 Y HN 0.854 nan 8.280 nan 0.000 0.484 51 I N 2.582 123.495 120.570 0.572 0.000 2.512 51 I HA 0.508 4.677 4.170 -0.002 0.000 0.287 51 I C -0.450 175.843 176.117 0.293 0.000 1.069 51 I CA -0.448 61.078 61.300 0.376 0.000 1.056 51 I CB 1.619 39.765 38.000 0.244 0.000 1.229 51 I HN 0.959 nan 8.210 nan 0.000 0.429 52 S N 5.250 121.068 115.700 0.197 0.000 2.634 52 S HA 0.149 4.618 4.470 -0.002 0.000 0.261 52 S C 1.153 175.607 174.600 -0.245 0.000 1.271 52 S CA 0.145 58.222 58.200 -0.205 0.000 0.985 52 S CB 0.446 63.392 63.200 -0.423 0.000 0.968 52 S HN 0.723 nan 8.310 nan 0.000 0.568 53 Y N -0.184 119.976 120.300 -0.233 0.000 2.256 53 Y HA -0.015 4.534 4.550 -0.002 0.000 0.288 53 Y C 2.323 178.194 175.900 -0.048 0.000 1.155 53 Y CA 1.045 59.082 58.100 -0.104 0.000 1.203 53 Y CB -1.305 37.053 38.460 -0.171 0.000 0.980 53 Y HN 0.663 nan 8.280 nan 0.000 0.530 54 S N -0.534 114.751 115.700 -0.692 0.000 2.593 54 S HA 0.382 4.851 4.470 -0.002 0.000 0.217 54 S C 1.731 176.218 174.600 -0.188 0.000 0.966 54 S CA 0.206 58.201 58.200 -0.342 0.000 0.914 54 S CB -0.443 62.488 63.200 -0.450 0.000 0.776 54 S HN 1.084 nan 8.310 nan 0.000 0.523 55 G N 0.452 109.157 108.800 -0.158 0.000 2.176 55 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.253 55 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.253 55 G C 0.174 175.064 174.900 -0.017 0.000 0.979 55 G CA 0.193 45.269 45.100 -0.041 0.000 0.641 55 G HN 0.698 nan 8.290 nan 0.000 0.530 56 S N 0.844 116.509 115.700 -0.058 0.000 2.585 56 S HA 0.625 5.094 4.470 -0.002 0.000 0.273 56 S C 0.807 175.448 174.600 0.069 0.000 1.339 56 S CA 0.866 59.069 58.200 0.004 0.000 1.028 56 S CB 0.689 63.895 63.200 0.010 0.000 0.906 56 S HN 1.231 nan 8.310 nan 0.000 0.528 57 T N 1.256 115.774 114.554 -0.059 0.000 2.924 57 T HA 0.615 4.964 4.350 -0.002 0.000 0.291 57 T C -1.242 173.138 174.700 -0.533 0.000 1.045 57 T CA -0.671 61.269 62.100 -0.266 0.000 1.015 57 T CB 1.316 69.879 68.868 -0.508 0.000 1.103 57 T HN 0.569 nan 8.240 nan 0.000 0.496 58 Y N 1.000 120.721 120.300 -0.965 0.000 2.373 58 Y HA 0.597 5.147 4.550 -0.001 0.000 0.336 58 Y C -2.051 173.538 175.900 -0.519 0.000 0.979 58 Y CA -1.469 56.125 58.100 -0.842 0.000 1.080 58 Y CB 1.540 39.397 38.460 -1.005 0.000 1.190 58 Y HN 0.783 nan 8.280 nan 0.000 0.446 59 Y N 4.191 123.886 120.300 -1.009 0.000 2.376 59 Y HA 0.287 4.836 4.550 -0.002 0.000 0.340 59 Y C 0.143 175.569 175.900 -0.791 0.000 0.965 59 Y CA -1.284 56.444 58.100 -0.620 0.000 1.078 59 Y CB 1.437 39.724 38.460 -0.288 0.000 1.193 59 Y HN 0.685 nan 8.280 nan 0.000 0.452 60 N N 3.950 122.589 118.700 -0.103 0.000 2.412 60 N HA -0.021 4.718 4.740 -0.002 0.000 0.258 60 N C -1.839 173.690 175.510 0.032 0.000 1.236 60 N CA -0.928 52.173 53.050 0.085 0.000 0.882 60 N CB 0.850 39.484 38.487 0.245 0.000 1.066 60 N HN 0.342 nan 8.380 nan 0.000 0.465 61 P HA -0.159 nan 4.420 nan 0.000 0.221 61 P C 0.940 178.276 177.300 0.060 0.000 1.145 61 P CA 0.950 64.082 63.100 0.054 0.000 0.795 61 P CB 0.112 31.860 31.700 0.080 0.000 0.775 62 S N -1.263 114.488 115.700 0.085 0.000 2.453 62 S HA -0.045 4.424 4.470 -0.002 0.000 0.231 62 S C 1.429 176.073 174.600 0.074 0.000 1.005 62 S CA 0.760 59.011 58.200 0.085 0.000 0.949 62 S CB -0.935 62.337 63.200 0.120 0.000 0.774 62 S HN -0.031 nan 8.310 nan 0.000 0.510 63 L N 1.383 122.643 121.223 0.062 0.000 2.688 63 L HA 0.404 4.742 4.340 -0.002 0.000 0.234 63 L C 1.113 177.977 176.870 -0.009 0.000 1.192 63 L CA 0.240 55.099 54.840 0.031 0.000 0.984 63 L CB -1.886 40.184 42.059 0.017 0.000 1.232 63 L HN 0.290 nan 8.230 nan 0.000 0.465 64 K N 0.171 120.575 120.400 0.006 0.000 1.809 64 K HA -0.341 3.978 4.320 -0.002 0.000 0.120 64 K C 1.258 177.842 176.600 -0.026 0.000 0.992 64 K CA 2.505 58.791 56.287 -0.002 0.000 0.392 64 K CB -1.119 31.382 32.500 0.001 0.000 0.626 64 K HN 0.182 nan 8.250 nan 0.000 0.910 65 S N 0.038 115.715 115.700 -0.039 0.000 2.650 65 S HA 0.190 4.659 4.470 -0.002 0.000 0.240 65 S C 0.825 175.361 174.600 -0.107 0.000 1.007 65 S CA -0.297 57.866 58.200 -0.062 0.000 0.984 65 S CB 0.315 63.496 63.200 -0.032 0.000 0.910 65 S HN 0.236 nan 8.310 nan 0.000 0.509 66 R N 0.656 121.093 120.500 -0.105 0.000 2.153 66 R HA 0.189 4.528 4.340 -0.002 0.000 0.218 66 R C 0.637 176.826 176.300 -0.186 0.000 1.072 66 R CA 0.529 56.560 56.100 -0.114 0.000 0.990 66 R CB 0.056 30.315 30.300 -0.068 0.000 0.889 66 R HN 0.305 nan 8.270 nan 0.000 0.452 67 L N 1.899 122.948 121.223 -0.289 0.000 2.307 67 L HA 0.260 4.599 4.340 -0.002 0.000 0.282 67 L C -0.617 175.793 176.870 -0.767 0.000 1.051 67 L CA -0.227 54.366 54.840 -0.413 0.000 0.804 67 L CB 1.504 43.360 42.059 -0.337 0.000 1.197 67 L HN 0.067 nan 8.230 nan 0.000 0.431 68 S N 4.987 120.386 115.700 -0.502 0.000 2.541 68 S HA 0.706 5.175 4.470 -0.002 0.000 0.280 68 S C -0.882 173.722 174.600 0.008 0.000 1.112 68 S CA -0.806 57.187 58.200 -0.345 0.000 0.925 68 S CB 1.981 65.111 63.200 -0.116 0.000 1.067 68 S HN 0.510 nan 8.310 nan 0.000 0.479 69 I N 2.586 123.358 120.570 0.336 0.000 2.466 69 I HA 0.550 4.719 4.170 -0.002 0.000 0.289 69 I C 0.150 176.479 176.117 0.353 0.000 1.026 69 I CA -0.441 61.096 61.300 0.394 0.000 1.078 69 I CB 2.446 40.784 38.000 0.563 0.000 1.249 69 I HN 0.967 nan 8.210 nan 0.000 0.429 70 T N 3.071 117.837 114.554 0.354 0.000 2.888 70 T HA 0.824 5.173 4.350 -0.002 0.000 0.288 70 T C -0.551 174.358 174.700 0.348 0.000 1.063 70 T CA -0.928 61.366 62.100 0.324 0.000 1.010 70 T CB 2.449 71.496 68.868 0.298 0.000 1.214 70 T HN 0.793 nan 8.240 nan 0.000 0.533 71 R N -0.108 120.560 120.500 0.279 0.000 2.734 71 R HA 0.632 4.971 4.340 -0.002 0.000 0.271 71 R C -2.315 174.099 176.300 0.191 0.000 1.021 71 R CA -0.737 55.452 56.100 0.147 0.000 0.893 71 R CB 1.590 31.925 30.300 0.057 0.000 1.244 71 R HN 0.646 nan 8.270 nan 0.000 0.464 72 D N 1.165 121.626 120.400 0.101 0.000 2.346 72 D HA 0.125 4.764 4.640 -0.002 0.000 0.255 72 D C 0.704 177.012 176.300 0.014 0.000 1.276 72 D CA -0.293 53.779 54.000 0.119 0.000 0.941 72 D CB 1.724 42.665 40.800 0.236 0.000 1.199 72 D HN 0.635 nan 8.370 nan 0.000 0.537 73 T N -0.575 113.979 114.554 -0.001 0.000 2.881 73 T HA -0.075 4.274 4.350 -0.002 0.000 0.270 73 T C 1.096 175.779 174.700 -0.029 0.000 1.068 73 T CA 0.599 62.678 62.100 -0.036 0.000 1.131 73 T CB -0.064 68.791 68.868 -0.021 0.000 0.871 73 T HN 0.135 nan 8.240 nan 0.000 0.479 74 S N 1.392 117.089 115.700 -0.004 0.000 2.704 74 S HA 0.495 4.964 4.470 -0.002 0.000 0.241 74 S C 0.773 175.374 174.600 0.001 0.000 1.264 74 S CA -0.632 57.566 58.200 -0.003 0.000 1.236 74 S CB -0.175 63.029 63.200 0.007 0.000 0.928 74 S HN 0.615 nan 8.310 nan 0.000 0.492 75 R N 0.855 121.348 120.500 -0.011 0.000 2.283 75 R HA 0.031 4.370 4.340 -0.002 0.000 0.138 75 R C -0.508 175.764 176.300 -0.047 0.000 0.575 75 R CA 0.123 56.219 56.100 -0.007 0.000 0.876 75 R CB -0.474 29.848 30.300 0.037 0.000 1.284 75 R HN 0.262 nan 8.270 nan 0.000 0.489 76 N N 1.848 120.496 118.700 -0.088 0.000 2.705 76 N HA -0.207 4.532 4.740 -0.002 0.000 0.255 76 N C -1.558 173.831 175.510 -0.202 0.000 1.008 76 N CA 1.500 54.450 53.050 -0.166 0.000 0.742 76 N CB -0.457 37.929 38.487 -0.168 0.000 0.906 76 N HN 0.540 nan 8.380 nan 0.000 0.541 77 Q N 0.253 119.934 119.800 -0.198 0.000 2.397 77 Q HA 0.520 4.859 4.340 -0.002 0.000 0.275 77 Q C -0.965 174.755 176.000 -0.467 0.000 1.090 77 Q CA -0.992 54.620 55.803 -0.318 0.000 0.809 77 Q CB 2.016 30.605 28.738 -0.248 0.000 1.362 77 Q HN 0.418 nan 8.270 nan 0.000 0.431 78 Y N -1.169 118.714 120.300 -0.695 0.000 2.512 78 Y HA 0.717 5.266 4.550 -0.001 0.000 0.348 78 Y C -1.707 173.908 175.900 -0.475 0.000 0.990 78 Y CA -1.126 56.643 58.100 -0.553 0.000 1.033 78 Y CB 1.136 39.473 38.460 -0.205 0.000 1.259 78 Y HN 0.477 nan 8.280 nan 0.000 0.461 79 Y N 3.407 123.907 120.300 0.334 0.000 2.485 79 Y HA 0.621 5.170 4.550 -0.002 0.000 0.345 79 Y C -0.758 175.229 175.900 0.146 0.000 0.998 79 Y CA -1.281 56.944 58.100 0.209 0.000 1.059 79 Y CB 2.221 40.728 38.460 0.078 0.000 1.234 79 Y HN 0.823 nan 8.280 nan 0.000 0.461 80 L N 2.397 123.558 121.223 -0.104 0.000 2.329 80 L HA 0.631 4.970 4.340 -0.002 0.000 0.279 80 L C -1.198 175.496 176.870 -0.294 0.000 1.014 80 L CA -0.543 54.005 54.840 -0.486 0.000 0.814 80 L CB 1.771 42.981 42.059 -1.416 0.000 1.257 80 L HN 0.765 nan 8.230 nan 0.000 0.424 81 Q N 4.764 124.432 119.800 -0.220 0.000 2.294 81 Q HA 0.435 4.774 4.340 -0.002 0.000 0.264 81 Q C -1.829 174.056 176.000 -0.193 0.000 0.992 81 Q CA -0.314 55.383 55.803 -0.178 0.000 0.747 81 Q CB 1.919 30.593 28.738 -0.107 0.000 1.262 81 Q HN 0.679 nan 8.270 nan 0.000 0.452 82 L N 4.475 125.584 121.223 -0.189 0.000 2.318 82 L HA 0.537 4.876 4.340 -0.002 0.000 0.277 82 L C -0.828 175.975 176.870 -0.111 0.000 1.008 82 L CA -0.461 54.289 54.840 -0.149 0.000 0.846 82 L CB 0.970 42.951 42.059 -0.130 0.000 1.220 82 L HN 0.590 nan 8.230 nan 0.000 0.423 83 K N 2.156 122.499 120.400 -0.095 0.000 2.138 83 K HA 0.250 4.569 4.320 -0.002 0.000 0.251 83 K C 0.613 177.185 176.600 -0.047 0.000 1.015 83 K CA -0.349 55.896 56.287 -0.070 0.000 0.917 83 K CB 0.683 33.143 32.500 -0.066 0.000 1.021 83 K HN 0.652 nan 8.250 nan 0.000 0.485 84 S N -0.302 115.376 115.700 -0.037 0.000 3.405 84 S HA -0.126 4.343 4.470 -0.002 0.000 0.373 84 S C 0.086 174.681 174.600 -0.009 0.000 0.939 84 S CA 0.409 58.595 58.200 -0.022 0.000 1.295 84 S CB -2.020 61.168 63.200 -0.020 0.000 0.919 84 S HN 0.534 nan 8.310 nan 0.000 0.535 85 V N 0.378 120.288 119.914 -0.007 0.000 2.470 85 V HA 0.655 4.773 4.120 -0.002 0.000 0.276 85 V C 0.915 177.025 176.094 0.027 0.000 1.040 85 V CA -0.046 62.263 62.300 0.015 0.000 1.008 85 V CB 0.714 32.542 31.823 0.007 0.000 0.990 85 V HN 0.661 nan 8.190 nan 0.000 0.477 86 T N 3.112 117.692 114.554 0.043 0.000 2.849 86 T HA 0.506 4.855 4.350 -0.002 0.000 0.276 86 T C -1.303 173.434 174.700 0.063 0.000 0.971 86 T CA -1.453 60.672 62.100 0.041 0.000 0.949 86 T CB 1.240 70.129 68.868 0.035 0.000 1.093 86 T HN 0.495 nan 8.240 nan 0.000 0.545 87 P HA -0.146 nan 4.420 nan 0.000 0.218 87 P C 0.975 178.340 177.300 0.107 0.000 1.148 87 P CA 1.374 64.520 63.100 0.077 0.000 0.822 87 P CB -0.209 31.523 31.700 0.053 0.000 0.784 88 E N -0.293 119.966 120.200 0.098 0.000 2.438 88 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 88 E C 0.573 177.314 176.600 0.234 0.000 1.110 88 E CA 0.213 56.687 56.400 0.123 0.000 0.893 88 E CB -0.807 28.919 29.700 0.043 0.000 0.990 88 E HN 0.182 nan 8.360 nan 0.000 0.490 89 D N 0.803 121.346 120.400 0.237 0.000 2.402 89 D HA 0.024 4.663 4.640 -0.002 0.000 0.216 89 D C -0.377 176.109 176.300 0.309 0.000 1.128 89 D CA 0.064 54.246 54.000 0.303 0.000 0.833 89 D CB 0.733 41.668 40.800 0.224 0.000 0.971 89 D HN 0.086 nan 8.370 nan 0.000 0.503 90 T N 1.641 116.353 114.554 0.264 0.000 2.769 90 T HA 0.457 4.806 4.350 -0.002 0.000 0.293 90 T C 0.211 175.039 174.700 0.212 0.000 0.931 90 T CA 0.031 62.269 62.100 0.230 0.000 1.139 90 T CB 1.086 70.072 68.868 0.196 0.000 0.881 90 T HN 0.154 nan 8.240 nan 0.000 0.532 91 A N 2.886 125.819 122.820 0.189 0.000 2.483 91 A HA 0.720 5.039 4.320 -0.002 0.000 0.294 91 A C -0.191 177.402 177.584 0.016 0.000 1.077 91 A CA -0.895 51.130 52.037 -0.019 0.000 0.633 91 A CB 0.866 19.608 19.000 -0.430 0.000 1.318 91 A HN 0.647 nan 8.150 nan 0.000 0.455 92 T N -0.004 114.460 114.554 -0.152 0.000 2.767 92 T HA 0.638 4.987 4.350 -0.002 0.000 0.284 92 T C -1.402 173.067 174.700 -0.386 0.000 0.973 92 T CA -0.026 61.964 62.100 -0.184 0.000 0.996 92 T CB -0.151 68.551 68.868 -0.276 0.000 0.927 92 T HN 0.441 nan 8.240 nan 0.000 0.456 93 Y N 4.081 124.221 120.300 -0.266 0.000 2.328 93 Y HA 0.532 5.081 4.550 -0.002 0.000 0.337 93 Y C -0.416 175.457 175.900 -0.044 0.000 1.008 93 Y CA -0.948 57.106 58.100 -0.075 0.000 1.129 93 Y CB 0.988 39.460 38.460 0.020 0.000 1.185 93 Y HN 0.621 nan 8.280 nan 0.000 0.476 94 Y N 1.562 122.093 120.300 0.385 0.000 2.446 94 Y HA 0.566 5.115 4.550 -0.001 0.000 0.345 94 Y C 0.116 176.095 175.900 0.132 0.000 0.984 94 Y CA -1.391 56.894 58.100 0.308 0.000 1.058 94 Y CB 1.349 40.057 38.460 0.413 0.000 1.220 94 Y HN 0.697 nan 8.280 nan 0.000 0.455 95 c N 0.751 119.350 118.600 -0.003 0.000 2.365 95 c HA 1.034 5.603 4.570 -0.002 0.000 0.349 95 c C 0.015 173.953 174.090 -0.252 0.000 1.191 95 c CA -0.666 55.344 56.329 -0.532 0.000 2.114 95 c CB 0.352 42.183 42.510 -1.132 0.000 2.367 95 c HN 1.085 nan 8.230 nan 0.000 0.530 96 A N 1.619 124.263 122.820 -0.294 0.000 2.586 96 A HA 0.822 5.141 4.320 -0.002 0.000 0.291 96 A C -0.561 176.836 177.584 -0.310 0.000 1.062 96 A CA -0.042 51.732 52.037 -0.438 0.000 0.666 96 A CB 0.608 18.826 19.000 -1.303 0.000 1.281 96 A HN 1.969 nan 8.150 nan 0.000 0.421 97 S N 0.964 116.472 115.700 -0.321 0.000 2.475 97 S HA 0.830 5.299 4.470 -0.002 0.000 0.298 97 S C -2.841 171.566 174.600 -0.322 0.000 1.119 97 S CA -1.475 56.505 58.200 -0.367 0.000 1.085 97 S CB 1.196 64.190 63.200 -0.343 0.000 1.028 97 S HN 0.482 nan 8.310 nan 0.000 0.489 98 P HA 0.305 nan 4.420 nan 0.000 0.270 98 P C -2.606 174.590 177.300 -0.174 0.000 1.223 98 P CA -1.149 61.840 63.100 -0.185 0.000 0.785 98 P CB -0.913 30.683 31.700 -0.173 0.000 0.923 99 P HA 0.255 nan 4.420 nan 0.000 0.266 99 P C 0.213 177.432 177.300 -0.134 0.000 1.195 99 P CA 0.568 63.580 63.100 -0.148 0.000 0.768 99 P CB 0.297 31.923 31.700 -0.123 0.000 0.838 100 G N 0.542 109.254 108.800 -0.147 0.000 2.731 100 G HA2 0.534 4.493 3.960 -0.002 0.000 0.309 100 G HA3 0.534 4.493 3.960 -0.002 0.000 0.309 100 G C -1.508 173.339 174.900 -0.088 0.000 1.273 100 G CA -0.345 44.742 45.100 -0.022 0.000 0.798 100 G HN 0.386 nan 8.290 nan 0.000 0.509 101 Y N -1.944 118.442 120.300 0.143 0.000 3.214 101 Y HA 0.756 5.304 4.550 -0.003 0.000 0.291 101 Y C -0.501 175.575 175.900 0.294 0.000 1.653 101 Y CA -0.459 57.716 58.100 0.124 0.000 0.828 101 Y CB 0.845 39.321 38.460 0.026 0.000 1.209 101 Y HN 0.560 nan 8.280 nan 0.000 0.715 102 Y N -1.616 118.826 120.300 0.238 0.000 2.931 102 Y HA 0.269 4.818 4.550 -0.002 0.000 0.401 102 Y C 0.537 176.496 175.900 0.098 0.000 1.021 102 Y CA -0.053 58.131 58.100 0.140 0.000 1.868 102 Y CB -0.645 37.901 38.460 0.144 0.000 1.707 102 Y HN 0.862 nan 8.280 nan 0.000 0.647 103 G N 0.978 109.838 108.800 0.099 0.000 2.687 103 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.303 103 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.303 103 G C 0.866 175.734 174.900 -0.055 0.000 1.209 103 G CA 1.573 46.719 45.100 0.077 0.000 0.968 103 G HN 1.776 nan 8.290 nan 0.000 0.549 104 S N 0.057 115.750 115.700 -0.013 0.000 3.769 104 S HA 0.636 5.105 4.470 -0.002 0.000 0.183 104 S C 1.702 176.278 174.600 -0.039 0.000 0.903 104 S CA 0.959 59.130 58.200 -0.049 0.000 1.413 104 S CB -0.102 63.078 63.200 -0.034 0.000 0.753 104 S HN 2.815 nan 8.310 nan 0.000 0.773 105 G N 2.390 111.168 108.800 -0.036 0.000 3.087 105 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.680 105 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.680 105 G C -1.725 173.112 174.900 -0.105 0.000 1.626 105 G CA -0.106 44.962 45.100 -0.054 0.000 1.157 105 G HN 0.579 nan 8.290 nan 0.000 0.599 106 P HA 0.141 nan 4.420 nan 0.000 0.232 106 P C 0.214 177.399 177.300 -0.192 0.000 1.170 106 P CA 0.847 63.703 63.100 -0.406 0.000 0.824 106 P CB 0.361 31.485 31.700 -0.959 0.000 0.896 107 Y N 0.308 120.711 120.300 0.172 0.000 2.361 107 Y HA 0.578 5.126 4.550 -0.003 0.000 0.332 107 Y C 0.946 176.778 175.900 -0.113 0.000 1.101 107 Y CA -1.722 56.414 58.100 0.061 0.000 1.137 107 Y CB 1.001 39.467 38.460 0.009 0.000 1.207 107 Y HN -0.135 nan 8.280 nan 0.000 0.463 108 A N 4.456 127.151 122.820 -0.209 0.000 2.425 108 A HA 0.668 4.987 4.320 -0.002 0.000 0.249 108 A C -0.417 177.039 177.584 -0.213 0.000 1.084 108 A CA -0.074 51.661 52.037 -0.504 0.000 0.781 108 A CB 0.039 18.715 19.000 -0.542 0.000 1.019 108 A HN 0.859 nan 8.150 nan 0.000 0.490 109 M N 1.206 120.668 119.600 -0.231 0.000 2.843 109 M HA 0.571 5.050 4.480 -0.002 0.000 0.273 109 M C -1.342 174.752 176.300 -0.344 0.000 1.286 109 M CA -0.763 54.396 55.300 -0.235 0.000 0.807 109 M CB 2.366 34.824 32.600 -0.238 0.000 1.684 109 M HN 0.786 nan 8.290 nan 0.000 0.458 110 D N -0.701 119.428 120.400 -0.450 0.000 2.665 110 D HA 0.458 5.097 4.640 -0.002 0.000 0.287 110 D C -1.923 174.029 176.300 -0.580 0.000 1.266 110 D CA -0.560 53.161 54.000 -0.466 0.000 0.830 110 D CB 1.017 41.744 40.800 -0.121 0.000 1.356 110 D HN 0.590 nan 8.370 nan 0.000 0.437 111 Y N -1.053 119.279 120.300 0.052 0.000 2.354 111 Y HA 0.553 5.102 4.550 -0.001 0.000 0.330 111 Y C -1.005 174.933 175.900 0.064 0.000 1.011 111 Y CA -0.896 57.264 58.100 0.101 0.000 1.099 111 Y CB 1.958 40.455 38.460 0.062 0.000 1.179 111 Y HN 0.230 nan 8.280 nan 0.000 0.442 112 W N 1.437 122.820 121.300 0.138 0.000 2.736 112 W HA 0.691 5.349 4.660 -0.003 0.000 0.335 112 W C 0.397 176.986 176.519 0.117 0.000 1.059 112 W CA -0.988 56.406 57.345 0.082 0.000 1.226 112 W CB 1.863 31.306 29.460 -0.029 0.000 1.416 112 W HN 0.690 nan 8.180 nan 0.000 0.505 113 G N 1.484 110.490 108.800 0.343 0.000 2.621 113 G HA2 0.171 4.130 3.960 -0.002 0.000 0.271 113 G HA3 0.171 4.130 3.960 -0.002 0.000 0.271 113 G C 0.763 175.883 174.900 0.365 0.000 1.236 113 G CA -0.344 44.918 45.100 0.270 0.000 0.958 113 G HN 0.543 nan 8.290 nan 0.000 0.512 114 Q N -0.364 119.597 119.800 0.269 0.000 2.297 114 Q HA 0.193 4.532 4.340 -0.002 0.000 0.204 114 Q C 0.956 177.145 176.000 0.315 0.000 0.962 114 Q CA 1.056 57.013 55.803 0.257 0.000 0.879 114 Q CB -0.416 28.411 28.738 0.148 0.000 0.947 114 Q HN 1.820 nan 8.270 nan 0.000 0.462 115 G N 0.424 109.375 108.800 0.252 0.000 2.719 115 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.686 115 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.686 115 G C -1.033 173.830 174.900 -0.062 0.000 1.201 115 G CA -0.150 44.903 45.100 -0.078 0.000 0.768 115 G HN 0.377 nan 8.290 nan 0.000 0.629 116 T N -0.193 114.318 114.554 -0.071 0.000 2.840 116 T HA 0.655 5.004 4.350 -0.002 0.000 0.287 116 T C 0.329 175.031 174.700 0.002 0.000 0.991 116 T CA 0.622 62.717 62.100 -0.007 0.000 0.964 116 T CB 1.337 70.223 68.868 0.029 0.000 0.954 116 T HN 1.695 nan 8.240 nan 0.000 0.438 117 S N 3.745 119.440 115.700 -0.008 0.000 2.499 117 S HA 0.557 5.026 4.470 -0.002 0.000 0.275 117 S C -0.371 174.250 174.600 0.035 0.000 1.257 117 S CA -0.473 57.736 58.200 0.015 0.000 1.050 117 S CB 0.107 63.304 63.200 -0.006 0.000 0.937 117 S HN 0.621 nan 8.310 nan 0.000 0.490 118 V N 5.565 125.536 119.914 0.096 0.000 2.448 118 V HA 0.413 4.532 4.120 -0.002 0.000 0.295 118 V C -0.026 176.126 176.094 0.096 0.000 1.025 118 V CA -0.683 61.649 62.300 0.053 0.000 0.859 118 V CB 2.002 33.790 31.823 -0.058 0.000 0.988 118 V HN 0.948 nan 8.190 nan 0.000 0.431 119 T N 4.575 119.172 114.554 0.071 0.000 2.749 119 T HA 0.502 4.851 4.350 -0.002 0.000 0.287 119 T C -0.258 174.523 174.700 0.135 0.000 0.970 119 T CA -0.368 61.806 62.100 0.123 0.000 0.980 119 T CB 1.371 70.312 68.868 0.122 0.000 0.924 119 T HN 0.331 nan 8.240 nan 0.000 0.456 120 V N 3.987 123.988 119.914 0.145 0.000 2.328 120 V HA 0.744 4.863 4.120 -0.002 0.000 0.278 120 V C 0.121 176.292 176.094 0.129 0.000 1.021 120 V CA -0.468 61.903 62.300 0.118 0.000 0.838 120 V CB 0.616 32.495 31.823 0.092 0.000 0.999 120 V HN 1.055 nan 8.190 nan 0.000 0.447 121 S N 2.904 118.684 115.700 0.134 0.000 2.567 121 S HA 0.372 4.841 4.470 -0.002 0.000 0.270 121 S C 0.208 174.816 174.600 0.014 0.000 1.152 121 S CA 0.045 58.295 58.200 0.084 0.000 0.835 121 S CB 1.960 65.246 63.200 0.142 0.000 1.115 121 S HN 0.844 nan 8.310 nan 0.000 0.459 122 S N 0.996 116.653 115.700 -0.072 0.000 2.614 122 S HA 0.596 5.065 4.470 -0.002 0.000 0.230 122 S C 0.832 175.301 174.600 -0.218 0.000 0.952 122 S CA -0.034 58.105 58.200 -0.103 0.000 0.949 122 S CB -0.423 62.731 63.200 -0.076 0.000 0.786 122 S HN 1.261 nan 8.310 nan 0.000 0.478 123 A N 2.243 124.795 122.820 -0.447 0.000 2.327 123 A HA 0.561 4.880 4.320 -0.002 0.000 0.255 123 A C 0.417 177.655 177.584 -0.576 0.000 1.099 123 A CA -0.684 50.910 52.037 -0.739 0.000 0.801 123 A CB 0.383 18.444 19.000 -1.565 0.000 1.062 123 A HN 0.658 nan 8.150 nan 0.000 0.496 124 K N -0.400 119.753 120.400 -0.412 0.000 2.295 124 K HA 0.548 4.867 4.320 -0.002 0.000 0.239 124 K C -0.911 175.735 176.600 0.076 0.000 0.991 124 K CA -0.512 55.710 56.287 -0.107 0.000 0.845 124 K CB 1.061 33.526 32.500 -0.058 0.000 1.197 124 K HN 0.387 nan 8.250 nan 0.000 0.441 125 T N 2.143 116.816 114.554 0.198 0.000 2.793 125 T HA 0.087 4.436 4.350 -0.002 0.000 0.289 125 T C -0.709 174.138 174.700 0.245 0.000 0.956 125 T CA 0.337 62.617 62.100 0.301 0.000 1.177 125 T CB -0.015 68.978 68.868 0.209 0.000 0.897 125 T HN 0.520 nan 8.240 nan 0.000 0.533 126 T N 7.133 121.882 114.554 0.325 0.000 2.906 126 T HA 0.385 4.734 4.350 -0.002 0.000 0.302 126 T C -2.497 172.325 174.700 0.202 0.000 1.002 126 T CA -1.263 60.964 62.100 0.211 0.000 0.988 126 T CB 1.702 70.653 68.868 0.138 0.000 0.972 126 T HN 0.300 nan 8.240 nan 0.000 0.447 127 P HA 0.199 nan 4.420 nan 0.000 0.269 127 P C -2.729 174.559 177.300 -0.020 0.000 1.217 127 P CA -1.205 61.954 63.100 0.098 0.000 0.783 127 P CB -0.244 31.527 31.700 0.118 0.000 0.898 128 P HA 0.165 nan 4.420 nan 0.000 0.284 128 P C -0.601 176.632 177.300 -0.112 0.000 1.258 128 P CA -0.412 62.646 63.100 -0.071 0.000 0.824 128 P CB 0.714 32.290 31.700 -0.208 0.000 1.038 129 S N 0.674 116.288 115.700 -0.143 0.000 2.430 129 S HA 0.268 4.737 4.470 -0.002 0.000 0.289 129 S C 0.106 174.344 174.600 -0.603 0.000 1.143 129 S CA -0.492 57.504 58.200 -0.341 0.000 1.067 129 S CB 0.053 63.086 63.200 -0.279 0.000 0.964 129 S HN 0.174 nan 8.310 nan 0.000 0.485 130 V N 5.786 125.369 119.914 -0.552 0.000 2.333 130 V HA 0.343 4.462 4.120 -0.002 0.000 0.274 130 V C -1.006 174.803 176.094 -0.474 0.000 1.028 130 V CA -0.555 61.482 62.300 -0.438 0.000 0.851 130 V CB -0.210 31.473 31.823 -0.234 0.000 1.000 130 V HN 0.714 nan 8.190 nan 0.000 0.456 131 Y N 6.381 126.695 120.300 0.025 0.000 2.457 131 Y HA 0.576 5.125 4.550 -0.002 0.000 0.333 131 Y C -2.054 173.875 175.900 0.049 0.000 1.119 131 Y CA -3.404 54.717 58.100 0.036 0.000 1.143 131 Y CB 1.167 39.651 38.460 0.041 0.000 1.230 131 Y HN 0.390 nan 8.280 nan 0.000 0.469 132 P HA 0.272 nan 4.420 nan 0.000 0.285 132 P C -1.124 176.273 177.300 0.163 0.000 1.259 132 P CA -0.182 63.025 63.100 0.179 0.000 0.794 132 P CB 1.159 32.955 31.700 0.160 0.000 0.940 133 L N 2.826 124.134 121.223 0.141 0.000 2.301 133 L HA 0.662 5.001 4.340 -0.002 0.000 0.278 133 L C 0.367 177.260 176.870 0.038 0.000 1.022 133 L CA -0.601 54.295 54.840 0.093 0.000 0.854 133 L CB 1.248 43.362 42.059 0.092 0.000 1.226 133 L HN 0.358 nan 8.230 nan 0.000 0.429 134 A N 4.379 127.232 122.820 0.055 0.000 2.350 134 A HA 0.954 5.273 4.320 -0.002 0.000 0.324 134 A C -2.395 175.234 177.584 0.075 0.000 1.118 134 A CA -1.336 50.731 52.037 0.050 0.000 0.783 134 A CB 0.834 19.953 19.000 0.198 0.000 1.236 134 A HN 0.449 nan 8.150 nan 0.000 0.457 135 P HA 0.274 nan 4.420 nan 0.000 0.272 135 P C 0.640 178.001 177.300 0.103 0.000 1.230 135 P CA 0.070 63.218 63.100 0.080 0.000 0.788 135 P CB 0.672 32.423 31.700 0.086 0.000 0.949 136 G N -0.824 108.018 108.800 0.070 0.000 3.448 136 G HA2 0.356 4.315 3.960 -0.002 0.000 0.261 136 G HA3 0.356 4.315 3.960 -0.002 0.000 0.261 136 G C 0.331 175.265 174.900 0.058 0.000 1.173 136 G CA 0.173 45.310 45.100 0.062 0.000 0.835 136 G HN 0.631 nan 8.290 nan 0.000 0.534 137 S N -2.343 113.400 115.700 0.071 0.000 2.862 137 S HA 0.681 5.150 4.470 -0.002 0.000 0.287 137 S C -1.377 173.267 174.600 0.075 0.000 1.239 137 S CA 0.459 58.695 58.200 0.061 0.000 1.307 137 S CB 0.327 63.551 63.200 0.041 0.000 1.317 137 S HN 1.387 nan 8.310 nan 0.000 0.423 141 T N 0.356 114.922 114.554 0.021 0.000 2.910 141 T HA 0.647 4.996 4.350 -0.002 0.000 0.287 141 T C -1.264 173.450 174.700 0.023 0.000 1.050 141 T CA -0.013 62.099 62.100 0.021 0.000 1.011 141 T CB 1.304 70.181 68.868 0.016 0.000 1.195 141 T HN 0.514 nan 8.240 nan 0.000 0.540 142 N N -0.801 117.912 118.700 0.021 0.000 5.732 142 N HA -0.165 4.574 4.740 -0.002 0.000 0.394 142 N C 1.020 176.544 175.510 0.023 0.000 1.513 142 N CA 0.816 53.877 53.050 0.019 0.000 2.314 142 N CB -0.631 37.864 38.487 0.014 0.000 0.618 142 N HN 0.555 nan 8.380 nan 0.000 0.575 143 S N -0.737 114.974 115.700 0.018 0.000 2.440 143 S HA -0.060 4.408 4.470 -0.002 0.000 0.238 143 S C 0.890 175.502 174.600 0.020 0.000 1.010 143 S CA 0.900 59.111 58.200 0.019 0.000 0.972 143 S CB -0.104 63.104 63.200 0.012 0.000 0.774 143 S HN 0.445 nan 8.310 nan 0.000 0.501 144 M N 0.879 120.488 119.600 0.016 0.000 2.664 144 M HA 0.681 5.160 4.480 -0.002 0.000 0.314 144 M C -0.721 175.587 176.300 0.013 0.000 1.200 144 M CA -1.209 54.096 55.300 0.008 0.000 0.916 144 M CB 1.585 34.180 32.600 -0.008 0.000 1.717 144 M HN 0.020 nan 8.290 nan 0.000 0.470 145 V N 0.768 120.681 119.914 -0.002 0.000 2.808 145 V HA 0.636 4.755 4.120 -0.002 0.000 0.308 145 V C -1.092 174.943 176.094 -0.100 0.000 1.099 145 V CA -0.185 62.108 62.300 -0.011 0.000 0.920 145 V CB 2.488 34.354 31.823 0.071 0.000 1.014 145 V HN 0.948 nan 8.190 nan 0.000 0.425 146 T N 8.004 122.489 114.554 -0.116 0.000 2.770 146 T HA 0.692 5.040 4.350 -0.002 0.000 0.283 146 T C -0.459 174.103 174.700 -0.230 0.000 0.988 146 T CA -0.168 61.833 62.100 -0.165 0.000 0.957 146 T CB 0.749 69.564 68.868 -0.089 0.000 0.930 146 T HN 0.531 nan 8.240 nan 0.000 0.443 147 L N 1.702 122.716 121.223 -0.347 0.000 2.256 147 L HA 1.021 5.360 4.340 -0.002 0.000 0.261 147 L C 0.610 177.313 176.870 -0.278 0.000 1.022 147 L CA -1.121 53.498 54.840 -0.368 0.000 0.828 147 L CB 2.035 43.721 42.059 -0.620 0.000 1.374 147 L HN 0.794 nan 8.230 nan 0.000 0.436 148 G N -1.090 107.674 108.800 -0.060 0.000 2.554 148 G HA2 0.570 4.529 3.960 -0.002 0.000 0.306 148 G HA3 0.570 4.529 3.960 -0.002 0.000 0.306 148 G C -2.204 172.941 174.900 0.409 0.000 1.320 148 G CA -0.368 44.847 45.100 0.191 0.000 0.800 148 G HN 0.630 nan 8.290 nan 0.000 0.481 149 c N -0.883 117.967 118.600 0.416 0.000 2.888 149 c HA 0.758 5.327 4.570 -0.002 0.000 0.308 149 c C -0.930 173.270 174.090 0.184 0.000 1.213 149 c CA -0.554 55.918 56.329 0.239 0.000 1.461 149 c CB 1.174 43.734 42.510 0.084 0.000 1.934 149 c HN 0.822 nan 8.230 nan 0.000 0.474 150 L N 3.337 124.648 121.223 0.148 0.000 2.316 150 L HA 0.716 5.055 4.340 -0.002 0.000 0.280 150 L C -0.804 176.102 176.870 0.060 0.000 1.006 150 L CA 0.068 54.998 54.840 0.150 0.000 0.836 150 L CB 1.302 43.499 42.059 0.231 0.000 1.221 150 L HN 0.508 nan 8.230 nan 0.000 0.418 151 V N 5.515 125.466 119.914 0.062 0.000 2.259 151 V HA 0.421 4.540 4.120 -0.002 0.000 0.267 151 V C 0.078 176.264 176.094 0.155 0.000 1.051 151 V CA -0.568 61.735 62.300 0.006 0.000 0.830 151 V CB 0.440 32.222 31.823 -0.067 0.000 1.080 151 V HN 0.784 nan 8.190 nan 0.000 0.467 152 K N 2.957 123.414 120.400 0.096 0.000 2.208 152 K HA 0.694 5.013 4.320 -0.002 0.000 0.247 152 K C 0.749 177.435 176.600 0.144 0.000 0.953 152 K CA 0.142 56.527 56.287 0.163 0.000 0.837 152 K CB 1.777 34.376 32.500 0.165 0.000 1.131 152 K HN 0.772 nan 8.250 nan 0.000 0.431 153 G N 2.563 111.429 108.800 0.109 0.000 2.272 153 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.280 153 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.280 153 G C -0.682 174.273 174.900 0.093 0.000 1.067 153 G CA 0.940 46.076 45.100 0.060 0.000 0.902 153 G HN 0.682 nan 8.290 nan 0.000 0.500 154 Y N -2.072 118.243 120.300 0.025 0.000 2.534 154 Y HA 0.879 5.428 4.550 -0.002 0.000 0.329 154 Y C -0.360 175.658 175.900 0.197 0.000 1.154 154 Y CA -2.815 55.264 58.100 -0.035 0.000 1.192 154 Y CB 1.501 39.780 38.460 -0.301 0.000 1.275 154 Y HN 0.434 nan 8.280 nan 0.000 0.491 155 F N 2.906 122.959 119.950 0.172 0.000 2.654 155 F HA 0.578 5.104 4.527 -0.002 0.000 0.314 155 F C -3.033 173.035 175.800 0.446 0.000 1.116 155 F CA -1.895 56.263 58.000 0.262 0.000 1.017 155 F CB 2.184 41.230 39.000 0.077 0.000 1.285 155 F HN 0.453 nan 8.300 nan 0.000 0.448 156 P HA 0.289 nan 4.420 nan 0.000 0.336 156 P C -1.065 176.189 177.300 -0.077 0.000 1.288 156 P CA -0.275 62.330 63.100 -0.825 0.000 0.766 156 P CB 1.039 32.188 31.700 -0.918 0.000 1.461 157 E N 0.282 120.330 120.200 -0.253 0.000 2.390 157 E HA 0.240 4.589 4.350 -0.002 0.000 0.261 157 E C -1.745 174.820 176.600 -0.059 0.000 1.076 157 E CA -0.814 55.488 56.400 -0.164 0.000 0.905 157 E CB -0.143 29.336 29.700 -0.369 0.000 0.984 157 E HN 0.421 nan 8.360 nan 0.000 0.427 158 P HA 0.442 nan 4.420 nan 0.000 0.310 158 P C -0.916 176.422 177.300 0.064 0.000 1.292 158 P CA -0.650 62.464 63.100 0.024 0.000 0.861 158 P CB 1.450 33.135 31.700 -0.026 0.000 1.337 159 V N -1.207 118.685 119.914 -0.036 0.000 2.914 159 V HA 0.553 4.672 4.120 -0.002 0.000 0.314 159 V C -0.195 175.831 176.094 -0.114 0.000 1.084 159 V CA -0.278 61.913 62.300 -0.182 0.000 0.963 159 V CB 2.213 33.697 31.823 -0.566 0.000 1.025 159 V HN 0.640 nan 8.190 nan 0.000 0.432 160 T N 2.459 116.940 114.554 -0.122 0.000 2.876 160 T HA 0.715 5.064 4.350 -0.002 0.000 0.289 160 T C -1.285 173.339 174.700 -0.127 0.000 1.014 160 T CA -0.294 61.748 62.100 -0.096 0.000 0.986 160 T CB 1.593 70.416 68.868 -0.076 0.000 1.021 160 T HN 0.396 nan 8.240 nan 0.000 0.458 161 V N 3.001 122.847 119.914 -0.113 0.000 2.577 161 V HA 0.733 4.852 4.120 -0.002 0.000 0.303 161 V C 0.066 176.060 176.094 -0.166 0.000 1.042 161 V CA -0.767 61.428 62.300 -0.176 0.000 0.872 161 V CB 1.900 33.640 31.823 -0.139 0.000 0.998 161 V HN 0.979 nan 8.190 nan 0.000 0.423 162 T N 2.659 117.048 114.554 -0.274 0.000 2.916 162 T HA 0.717 5.066 4.350 -0.002 0.000 0.292 162 T C -1.955 172.494 174.700 -0.418 0.000 1.055 162 T CA -0.435 61.547 62.100 -0.197 0.000 1.009 162 T CB 1.682 70.488 68.868 -0.103 0.000 1.118 162 T HN 0.519 nan 8.240 nan 0.000 0.497 163 W N 2.541 123.822 121.300 -0.032 0.000 2.475 163 W HA 0.482 5.141 4.660 -0.002 0.000 0.320 163 W C 0.215 176.723 176.519 -0.019 0.000 1.022 163 W CA -0.511 56.817 57.345 -0.029 0.000 1.240 163 W CB 0.903 30.339 29.460 -0.040 0.000 1.328 163 W HN 0.845 nan 8.180 nan 0.000 0.439 164 N N 1.986 120.782 118.700 0.161 0.000 2.740 164 N HA -0.244 4.495 4.740 -0.002 0.000 0.248 164 N C 0.248 175.792 175.510 0.058 0.000 1.062 164 N CA 1.701 54.816 53.050 0.108 0.000 0.704 164 N CB -1.623 36.943 38.487 0.133 0.000 0.968 164 N HN 0.489 nan 8.380 nan 0.000 0.547 165 S N -3.424 112.286 115.700 0.016 0.000 3.561 165 S HA -0.140 4.328 4.470 -0.002 0.000 0.318 165 S C 1.419 176.028 174.600 0.014 0.000 1.181 165 S CA 1.696 59.897 58.200 0.000 0.000 0.916 165 S CB -1.571 61.630 63.200 0.003 0.000 0.966 165 S HN 1.695 nan 8.310 nan 0.000 0.550 166 G N -0.232 108.590 108.800 0.036 0.000 2.232 166 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.226 166 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.226 166 G C 0.827 175.754 174.900 0.045 0.000 0.996 166 G CA 0.579 45.702 45.100 0.038 0.000 0.626 166 G HN 1.587 nan 8.290 nan 0.000 0.509 167 S N -0.572 115.157 115.700 0.049 0.000 2.547 167 S HA 0.415 4.883 4.470 -0.002 0.000 0.235 167 S C 0.605 175.234 174.600 0.048 0.000 0.980 167 S CA 0.792 59.018 58.200 0.043 0.000 0.941 167 S CB 0.316 63.540 63.200 0.041 0.000 0.763 167 S HN 0.446 nan 8.310 nan 0.000 0.532 168 L N 1.674 122.941 121.223 0.074 0.000 2.319 168 L HA 0.562 4.901 4.340 -0.002 0.000 0.281 168 L C 0.401 177.301 176.870 0.050 0.000 1.005 168 L CA 0.007 54.881 54.840 0.056 0.000 0.828 168 L CB 1.678 43.787 42.059 0.084 0.000 1.227 168 L HN 0.102 nan 8.230 nan 0.000 0.415 169 S N -0.748 114.950 115.700 -0.005 0.000 3.448 169 S HA -0.035 4.434 4.470 -0.002 0.000 0.254 169 S C 1.577 176.131 174.600 -0.078 0.000 1.102 169 S CA 0.400 58.588 58.200 -0.021 0.000 0.797 169 S CB 0.171 63.363 63.200 -0.013 0.000 0.891 169 S HN 0.590 nan 8.310 nan 0.000 0.474 170 S N 2.291 117.945 115.700 -0.077 0.000 2.402 170 S HA -0.031 4.438 4.470 -0.002 0.000 0.233 170 S C 1.649 176.158 174.600 -0.151 0.000 1.030 170 S CA 1.348 59.489 58.200 -0.099 0.000 1.003 170 S CB -0.872 62.288 63.200 -0.067 0.000 0.813 170 S HN 0.585 nan 8.310 nan 0.000 0.477 171 G N 0.731 109.432 108.800 -0.165 0.000 3.434 171 G HA2 0.476 4.435 3.960 -0.002 0.000 0.258 171 G HA3 0.476 4.435 3.960 -0.002 0.000 0.258 171 G C -0.083 174.640 174.900 -0.295 0.000 1.128 171 G CA -0.317 44.659 45.100 -0.207 0.000 0.792 171 G HN 0.387 nan 8.290 nan 0.000 0.539 172 V N 0.391 120.119 119.914 -0.310 0.000 2.539 172 V HA 0.420 4.539 4.120 -0.002 0.000 0.292 172 V C -0.630 175.200 176.094 -0.441 0.000 1.045 172 V CA -0.678 61.437 62.300 -0.308 0.000 0.945 172 V CB 1.214 32.967 31.823 -0.116 0.000 0.993 172 V HN 0.393 nan 8.190 nan 0.000 0.464 173 H N 1.164 120.128 119.070 -0.177 0.000 2.823 173 H HA 0.495 5.049 4.556 -0.002 0.000 0.332 173 H C -0.523 174.602 175.328 -0.339 0.000 0.980 173 H CA -0.346 55.509 56.048 -0.323 0.000 1.286 173 H CB 1.642 31.128 29.762 -0.461 0.000 1.541 173 H HN 0.650 nan 8.280 nan 0.000 0.521 174 T N 4.523 118.969 114.554 -0.180 0.000 2.770 174 T HA 0.306 4.655 4.350 -0.002 0.000 0.283 174 T C -0.519 174.073 174.700 -0.180 0.000 0.988 174 T CA -0.602 61.459 62.100 -0.066 0.000 0.957 174 T CB 0.267 69.159 68.868 0.040 0.000 0.930 174 T HN 0.213 nan 8.240 nan 0.000 0.443 175 F N 3.494 123.507 119.950 0.106 0.000 2.379 175 F HA 0.446 4.971 4.527 -0.002 0.000 0.332 175 F C -1.737 174.105 175.800 0.070 0.000 1.096 175 F CA -2.641 55.405 58.000 0.076 0.000 1.105 175 F CB 0.193 39.231 39.000 0.062 0.000 1.189 175 F HN 0.322 nan 8.300 nan 0.000 0.515 176 P HA 0.064 nan 4.420 nan 0.000 0.265 176 P C -0.796 176.598 177.300 0.156 0.000 1.187 176 P CA -0.214 62.973 63.100 0.145 0.000 0.766 176 P CB 0.318 32.089 31.700 0.118 0.000 0.820 177 A N 3.033 125.922 122.820 0.114 0.000 2.440 177 A HA 0.368 4.687 4.320 -0.002 0.000 0.251 177 A C -0.104 177.555 177.584 0.125 0.000 1.089 177 A CA -0.196 51.913 52.037 0.119 0.000 0.779 177 A CB -0.041 18.974 19.000 0.025 0.000 1.022 177 A HN 0.373 nan 8.150 nan 0.000 0.492 178 V N 3.431 123.441 119.914 0.160 0.000 2.435 178 V HA 0.317 4.436 4.120 -0.002 0.000 0.290 178 V C -0.140 176.075 176.094 0.202 0.000 1.030 178 V CA -0.670 61.724 62.300 0.157 0.000 0.881 178 V CB 1.234 33.114 31.823 0.094 0.000 0.983 178 V HN 0.797 nan 8.190 nan 0.000 0.445 179 L N 4.873 126.214 121.223 0.198 0.000 2.325 179 L HA 0.427 4.766 4.340 -0.002 0.000 0.284 179 L C -0.090 176.756 176.870 -0.039 0.000 1.089 179 L CA 0.719 55.572 54.840 0.021 0.000 0.836 179 L CB 0.510 42.582 42.059 0.022 0.000 1.184 179 L HN 0.869 nan 8.230 nan 0.000 0.444 180 Q N 3.759 123.508 119.800 -0.085 0.000 2.310 180 Q HA 0.293 4.632 4.340 -0.002 0.000 0.270 180 Q C -0.317 175.632 176.000 -0.085 0.000 1.025 180 Q CA -0.402 55.367 55.803 -0.058 0.000 0.772 180 Q CB 1.513 30.236 28.738 -0.024 0.000 1.253 180 Q HN 0.772 nan 8.270 nan 0.000 0.450 181 S N 4.586 120.243 115.700 -0.072 0.000 3.477 181 S HA -0.184 4.285 4.470 -0.002 0.000 0.371 181 S C -0.245 174.287 174.600 -0.112 0.000 0.965 181 S CA 1.206 59.361 58.200 -0.076 0.000 1.239 181 S CB -1.084 62.084 63.200 -0.054 0.000 0.918 181 S HN 0.969 nan 8.310 nan 0.000 0.498 182 D N -2.349 117.961 120.400 -0.150 0.000 2.946 182 D HA -0.199 4.440 4.640 -0.002 0.000 0.202 182 D C 0.019 176.157 176.300 -0.270 0.000 1.068 182 D CA 1.596 55.470 54.000 -0.211 0.000 1.011 182 D CB -1.001 39.670 40.800 -0.214 0.000 1.105 182 D HN 0.582 nan 8.370 nan 0.000 0.425 183 L N 0.121 121.198 121.223 -0.243 0.000 2.342 183 L HA 0.477 4.816 4.340 -0.002 0.000 0.271 183 L C -0.071 176.596 176.870 -0.337 0.000 1.008 183 L CA -1.022 53.674 54.840 -0.240 0.000 0.818 183 L CB 1.178 43.172 42.059 -0.109 0.000 1.296 183 L HN -0.226 nan 8.230 nan 0.000 0.427 184 Y N 0.244 120.371 120.300 -0.289 0.000 2.320 184 Y HA 0.494 5.043 4.550 -0.002 0.000 0.324 184 Y C 0.347 175.960 175.900 -0.478 0.000 1.190 184 Y CA -0.484 57.308 58.100 -0.513 0.000 1.215 184 Y CB 1.850 39.725 38.460 -0.975 0.000 1.221 184 Y HN 0.386 nan 8.280 nan 0.000 0.486 185 T N 4.560 119.122 114.554 0.014 0.000 2.952 185 T HA 0.605 4.954 4.350 -0.002 0.000 0.305 185 T C -1.358 173.482 174.700 0.233 0.000 1.064 185 T CA -0.718 61.480 62.100 0.163 0.000 1.008 185 T CB 1.248 70.187 68.868 0.118 0.000 1.078 185 T HN 0.617 nan 8.240 nan 0.000 0.459 186 L N 1.950 123.358 121.223 0.308 0.000 2.359 186 L HA 0.956 5.295 4.340 -0.002 0.000 0.256 186 L C -1.021 175.974 176.870 0.209 0.000 1.026 186 L CA -0.570 54.424 54.840 0.257 0.000 0.828 186 L CB 2.200 44.432 42.059 0.289 0.000 1.406 186 L HN 0.819 nan 8.230 nan 0.000 0.413 187 S N 0.934 116.780 115.700 0.242 0.000 2.618 187 S HA 0.787 5.256 4.470 -0.002 0.000 0.277 187 S C -1.025 173.820 174.600 0.408 0.000 1.138 187 S CA -0.617 57.739 58.200 0.260 0.000 0.844 187 S CB 1.755 65.067 63.200 0.186 0.000 1.127 187 S HN 0.803 nan 8.310 nan 0.000 0.474 188 S N 0.445 116.387 115.700 0.403 0.000 2.546 188 S HA 0.837 5.306 4.470 -0.002 0.000 0.274 188 S C -0.968 173.894 174.600 0.436 0.000 1.121 188 S CA -0.313 58.158 58.200 0.452 0.000 0.887 188 S CB 1.414 64.905 63.200 0.486 0.000 1.094 188 S HN 1.532 nan 8.310 nan 0.000 0.474 189 S N 1.843 117.703 115.700 0.267 0.000 2.599 189 S HA 0.879 5.348 4.470 -0.002 0.000 0.294 189 S C -1.224 173.151 174.600 -0.375 0.000 1.094 189 S CA -0.770 57.434 58.200 0.006 0.000 0.931 189 S CB 1.628 64.900 63.200 0.120 0.000 1.093 189 S HN 1.014 nan 8.310 nan 0.000 0.488 190 V N 1.616 121.139 119.914 -0.651 0.000 2.711 190 V HA 0.634 4.753 4.120 -0.002 0.000 0.304 190 V C -1.203 174.603 176.094 -0.479 0.000 1.097 190 V CA -0.172 61.673 62.300 -0.758 0.000 0.906 190 V CB 2.167 33.122 31.823 -1.447 0.000 1.015 190 V HN 1.159 nan 8.190 nan 0.000 0.427 191 T N 6.299 120.669 114.554 -0.307 0.000 2.758 191 T HA 0.694 5.043 4.350 -0.002 0.000 0.285 191 T C -0.373 174.229 174.700 -0.164 0.000 0.981 191 T CA -0.359 61.623 62.100 -0.196 0.000 0.965 191 T CB 1.262 70.062 68.868 -0.113 0.000 0.927 191 T HN 1.071 nan 8.240 nan 0.000 0.448 192 V N 0.855 120.691 119.914 -0.130 0.000 3.102 192 V HA 0.843 4.962 4.120 -0.002 0.000 0.312 192 V C -3.085 173.000 176.094 -0.015 0.000 1.135 192 V CA -3.465 58.794 62.300 -0.069 0.000 1.022 192 V CB 1.901 33.693 31.823 -0.053 0.000 1.056 192 V HN 0.465 nan 8.190 nan 0.000 0.436 193 P HA 0.237 nan 4.420 nan 0.000 0.271 193 P C 0.804 178.146 177.300 0.070 0.000 1.216 193 P CA 0.164 63.282 63.100 0.030 0.000 0.776 193 P CB 0.982 32.697 31.700 0.025 0.000 0.881 194 S N 0.669 116.413 115.700 0.073 0.000 2.474 194 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 194 S C 1.458 176.113 174.600 0.092 0.000 0.997 194 S CA 1.122 59.388 58.200 0.109 0.000 0.949 194 S CB -1.138 62.117 63.200 0.092 0.000 0.766 194 S HN 0.562 nan 8.310 nan 0.000 0.517 195 S N 1.429 117.167 115.700 0.063 0.000 2.603 195 S HA -0.002 4.467 4.470 -0.002 0.000 0.220 195 S C 1.648 176.281 174.600 0.056 0.000 0.967 195 S CA 0.610 58.837 58.200 0.045 0.000 0.920 195 S CB -0.708 62.510 63.200 0.029 0.000 0.773 195 S HN 0.775 nan 8.310 nan 0.000 0.529 196 T N -3.831 110.779 114.554 0.093 0.000 3.023 196 T HA 0.226 4.575 4.350 -0.002 0.000 0.249 196 T C -0.143 174.674 174.700 0.194 0.000 1.050 196 T CA -0.382 61.787 62.100 0.114 0.000 1.088 196 T CB -0.236 68.694 68.868 0.104 0.000 0.946 196 T HN 0.528 nan 8.240 nan 0.000 0.480 197 W N 2.521 123.824 121.300 0.004 0.000 2.998 197 W HA 0.538 5.197 4.660 -0.002 0.000 0.335 197 W C -2.604 173.921 176.519 0.009 0.000 1.110 197 W CA -2.335 55.016 57.345 0.010 0.000 1.230 197 W CB 2.235 31.700 29.460 0.008 0.000 1.405 197 W HN -0.208 nan 8.180 nan 0.000 0.493 198 P HA 0.062 nan 4.420 nan 0.000 0.256 198 P C 0.797 177.814 177.300 -0.472 0.000 1.384 198 P CA 0.495 62.871 63.100 -1.207 0.000 0.879 198 P CB 0.602 31.408 31.700 -1.490 0.000 1.403 199 S N 0.388 115.968 115.700 -0.200 0.000 2.353 199 S HA -0.138 4.331 4.470 -0.002 0.000 0.222 199 S C 0.699 175.274 174.600 -0.043 0.000 1.035 199 S CA 1.426 59.569 58.200 -0.094 0.000 1.025 199 S CB -0.330 62.850 63.200 -0.033 0.000 0.902 199 S HN 0.331 nan 8.310 nan 0.000 0.440 200 E N 0.789 121.005 120.200 0.027 0.000 2.165 200 E HA 0.361 4.710 4.350 -0.002 0.000 0.266 200 E C -0.476 176.226 176.600 0.171 0.000 0.889 200 E CA -0.143 56.303 56.400 0.077 0.000 0.756 200 E CB 1.510 31.256 29.700 0.077 0.000 1.131 200 E HN -0.015 nan 8.360 nan 0.000 0.411 201 T N 1.844 116.491 114.554 0.154 0.000 2.903 201 T HA 0.158 4.507 4.350 -0.002 0.000 0.299 201 T C -0.343 174.513 174.700 0.260 0.000 1.041 201 T CA -0.042 62.192 62.100 0.223 0.000 1.138 201 T CB -0.050 68.902 68.868 0.140 0.000 1.040 201 T HN 0.313 nan 8.240 nan 0.000 0.524 202 V N 2.904 123.013 119.914 0.325 0.000 2.577 202 V HA 0.794 4.913 4.120 -0.002 0.000 0.303 202 V C -0.231 176.030 176.094 0.278 0.000 1.042 202 V CA -0.754 61.700 62.300 0.257 0.000 0.872 202 V CB 1.981 33.892 31.823 0.148 0.000 0.998 202 V HN 0.857 nan 8.190 nan 0.000 0.423 203 T N 4.037 118.744 114.554 0.255 0.000 2.863 203 T HA 0.572 4.920 4.350 -0.002 0.000 0.285 203 T C -0.124 174.537 174.700 -0.066 0.000 1.009 203 T CA -0.333 61.844 62.100 0.128 0.000 0.989 203 T CB 1.439 70.340 68.868 0.054 0.000 1.004 203 T HN 1.294 nan 8.240 nan 0.000 0.455 204 c N 2.500 120.863 118.600 -0.396 0.000 2.319 204 c HA 0.690 5.259 4.570 -0.002 0.000 0.335 204 c C -0.063 173.717 174.090 -0.517 0.000 1.274 204 c CA -1.192 54.537 56.329 -1.001 0.000 1.806 204 c CB -1.174 40.497 42.510 -1.398 0.000 2.329 204 c HN 0.909 nan 8.230 nan 0.000 0.524 205 N N 2.439 120.845 118.700 -0.489 0.000 2.546 205 N HA 0.510 5.249 4.740 -0.002 0.000 0.238 205 N C -1.028 174.313 175.510 -0.281 0.000 0.984 205 N CA -0.473 52.406 53.050 -0.285 0.000 0.935 205 N CB 1.564 39.933 38.487 -0.197 0.000 1.122 205 N HN 0.615 nan 8.380 nan 0.000 0.510 206 V N 1.502 121.274 119.914 -0.235 0.000 2.370 206 V HA 0.757 4.876 4.120 -0.002 0.000 0.283 206 V C -0.081 175.924 176.094 -0.149 0.000 1.023 206 V CA -0.650 61.525 62.300 -0.208 0.000 0.857 206 V CB 0.994 32.688 31.823 -0.214 0.000 0.985 206 V HN 0.746 nan 8.190 nan 0.000 0.443 207 A N 3.608 126.350 122.820 -0.130 0.000 2.371 207 A HA 0.694 5.012 4.320 -0.002 0.000 0.311 207 A C -0.784 176.771 177.584 -0.047 0.000 1.068 207 A CA -0.556 51.432 52.037 -0.082 0.000 0.744 207 A CB 1.140 20.094 19.000 -0.078 0.000 1.239 207 A HN 0.969 nan 8.150 nan 0.000 0.435 208 H N 4.270 123.257 119.070 -0.137 0.000 2.786 208 H HA 0.330 4.885 4.556 -0.002 0.000 0.284 208 H C -2.364 172.920 175.328 -0.073 0.000 1.104 208 H CA -1.905 54.062 56.048 -0.135 0.000 1.339 208 H CB 1.787 31.461 29.762 -0.147 0.000 1.427 208 H HN 0.346 nan 8.280 nan 0.000 0.497 209 P HA -0.072 nan 4.420 nan 0.000 0.216 209 P C 1.360 178.474 177.300 -0.310 0.000 1.153 209 P CA 1.642 64.603 63.100 -0.232 0.000 0.848 209 P CB 0.160 31.775 31.700 -0.142 0.000 0.787 210 A N -0.268 122.275 122.820 -0.462 0.000 2.125 210 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 210 A C 1.798 179.223 177.584 -0.264 0.000 1.156 210 A CA 1.844 53.689 52.037 -0.320 0.000 0.671 210 A CB -1.066 17.799 19.000 -0.226 0.000 0.794 210 A HN 0.328 nan 8.150 nan 0.000 0.459 211 S N -0.908 114.568 115.700 -0.373 0.000 2.843 211 S HA 0.272 4.740 4.470 -0.002 0.000 0.249 211 S C 0.394 174.973 174.600 -0.036 0.000 1.047 211 S CA 0.698 58.853 58.200 -0.074 0.000 1.042 211 S CB -1.063 62.233 63.200 0.160 0.000 0.936 211 S HN 1.605 nan 8.310 nan 0.000 0.531 212 S N 0.206 115.853 115.700 -0.089 0.000 3.280 212 S HA -0.168 4.301 4.470 -0.002 0.000 0.349 212 S C 0.058 174.647 174.600 -0.018 0.000 0.936 212 S CA 0.861 59.030 58.200 -0.052 0.000 1.301 212 S CB -2.791 60.387 63.200 -0.036 0.000 0.907 212 S HN 0.691 nan 8.310 nan 0.000 0.516 213 T N 1.495 116.047 114.554 -0.003 0.000 2.829 213 T HA 0.593 4.942 4.350 -0.002 0.000 0.282 213 T C 0.036 174.723 174.700 -0.021 0.000 0.990 213 T CA -0.729 61.378 62.100 0.012 0.000 1.028 213 T CB 1.537 70.439 68.868 0.057 0.000 0.951 213 T HN 0.450 nan 8.240 nan 0.000 0.460 214 K N 2.738 123.121 120.400 -0.028 0.000 2.592 214 K HA 0.518 4.837 4.320 -0.002 0.000 0.212 214 K C -1.397 175.172 176.600 -0.051 0.000 1.013 214 K CA -0.327 55.935 56.287 -0.042 0.000 1.034 214 K CB 0.515 32.995 32.500 -0.033 0.000 1.292 214 K HN 0.381 nan 8.250 nan 0.000 0.521 215 V N 3.334 123.204 119.914 -0.073 0.000 2.417 215 V HA 0.422 4.540 4.120 -0.002 0.000 0.291 215 V C -0.604 175.429 176.094 -0.102 0.000 1.024 215 V CA -0.751 61.500 62.300 -0.082 0.000 0.861 215 V CB 1.660 33.424 31.823 -0.098 0.000 0.985 215 V HN 0.621 nan 8.190 nan 0.000 0.436 216 D N 4.329 124.682 120.400 -0.078 0.000 2.498 216 D HA 0.506 5.145 4.640 -0.002 0.000 0.247 216 D C -0.587 175.682 176.300 -0.052 0.000 1.070 216 D CA -0.520 53.432 54.000 -0.079 0.000 0.842 216 D CB 2.804 43.573 40.800 -0.052 0.000 1.361 216 D HN 0.423 nan 8.370 nan 0.000 0.484 217 K N 2.301 122.670 120.400 -0.053 0.000 2.790 217 K HA 0.093 4.412 4.320 -0.002 0.000 0.253 217 K C -0.522 176.105 176.600 0.045 0.000 1.082 217 K CA -0.729 55.559 56.287 0.002 0.000 1.067 217 K CB 0.990 33.491 32.500 0.002 0.000 1.284 217 K HN 0.316 nan 8.250 nan 0.000 0.529 218 K N 4.036 124.484 120.400 0.081 0.000 2.489 218 K HA 0.064 4.383 4.320 -0.002 0.000 0.278 218 K C 0.018 176.739 176.600 0.202 0.000 1.000 218 K CA -0.160 56.217 56.287 0.149 0.000 1.012 218 K CB 0.408 33.000 32.500 0.153 0.000 0.903 218 K HN 0.227 nan 8.250 nan 0.000 0.485 219 I N 2.652 123.382 120.570 0.266 0.000 2.337 219 I HA 0.068 4.237 4.170 -0.002 0.000 0.291 219 I C -0.013 176.427 176.117 0.539 0.000 1.046 219 I CA -0.085 61.383 61.300 0.280 0.000 1.324 219 I CB 0.494 38.563 38.000 0.116 0.000 1.409 219 I HN 0.605 nan 8.210 nan 0.000 0.494 220 S N 7.558 123.509 115.700 0.419 0.000 2.549 220 S HA 0.603 5.072 4.470 -0.002 0.000 0.297 220 S C -2.052 172.782 174.600 0.389 0.000 1.115 220 S CA -0.969 57.456 58.200 0.375 0.000 1.059 220 S CB 1.697 65.006 63.200 0.181 0.000 1.046 220 S HN 0.416 nan 8.310 nan 0.000 0.506 221 P HA 0.489 nan 4.420 nan 0.000 0.272 221 P C 0.099 177.480 177.300 0.136 0.000 1.248 221 P CA -0.006 63.206 63.100 0.187 0.000 0.799 221 P CB 0.264 31.917 31.700 -0.078 0.000 0.997 222 G N 0.000 108.869 108.800 0.115 0.000 5.446 222 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 222 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 222 G CA 0.000 45.147 45.100 0.078 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925