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 2os7_1_E DATA FIRST_RESID 3 DATA SEQUENCE PDIKFASKEY GVTIGESRII YPLDAAGVMV SVKNTQDYPV LIQSRIYDEN DATA SEQUENCE KEKESEDPFV VTPPLFRLDA KQQNSLRIAQ AGGVFPRDKE SLKWLcVKGI DATA SEQUENCE PXXXXXXXXX XXXXXXXXXX XXXVGVFVQF AINNcIKLLV RPNELKGTPI DATA SEQUENCE QFAENLSWKV DGGKLIAENP SPFYMNIGEL TFGGKSIPSH YIPPKSTWAF DATA SEQUENCE DLPXXXXXXR NVSWRIINDQ GGLDRLYSKN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.286 177.300 -0.024 0.000 1.155 3 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 3 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 4 D N 0.476 120.860 120.400 -0.026 0.000 2.163 4 D HA 0.519 5.159 4.640 -0.001 0.000 0.248 4 D C 0.045 176.329 176.300 -0.027 0.000 1.035 4 D CA -0.377 53.602 54.000 -0.035 0.000 0.872 4 D CB 0.931 41.706 40.800 -0.041 0.000 1.183 4 D HN 0.350 nan 8.370 nan 0.000 0.445 5 I N 0.519 121.072 120.570 -0.028 0.000 2.428 5 I HA 0.176 4.345 4.170 -0.001 0.000 0.289 5 I C 1.179 177.307 176.117 0.018 0.000 1.019 5 I CA -0.777 60.519 61.300 -0.007 0.000 1.351 5 I CB 0.731 38.727 38.000 -0.006 0.000 1.412 5 I HN 0.127 nan 8.210 nan 0.000 0.513 6 K N 3.180 123.599 120.400 0.032 0.000 2.180 6 K HA 0.164 4.484 4.320 -0.001 0.000 0.251 6 K C -0.049 176.646 176.600 0.157 0.000 1.014 6 K CA 0.186 56.510 56.287 0.061 0.000 0.913 6 K CB 0.752 33.264 32.500 0.020 0.000 1.008 6 K HN 0.616 nan 8.250 nan 0.000 0.490 7 F N 0.046 119.992 119.950 -0.007 0.000 2.557 7 F HA 0.370 4.897 4.527 -0.001 0.000 0.300 7 F C -0.751 175.089 175.800 0.067 0.000 0.867 7 F CA 0.213 58.237 58.000 0.042 0.000 1.085 7 F CB 0.781 39.831 39.000 0.084 0.000 0.907 7 F HN 0.487 nan 8.300 nan 0.000 0.700 8 A N 0.244 123.074 122.820 0.017 0.000 2.587 8 A HA 0.677 4.997 4.320 -0.001 0.000 0.293 8 A C -0.562 176.980 177.584 -0.070 0.000 1.087 8 A CA 0.010 51.988 52.037 -0.097 0.000 0.692 8 A CB 0.729 19.708 19.000 -0.034 0.000 1.291 8 A HN 0.278 nan 8.150 nan 0.000 0.407 9 S N 0.275 115.935 115.700 -0.067 0.000 2.666 9 S HA 0.575 5.045 4.470 -0.001 0.000 0.279 9 S C -0.317 174.243 174.600 -0.068 0.000 1.149 9 S CA -0.806 57.359 58.200 -0.059 0.000 1.020 9 S CB -0.125 63.053 63.200 -0.036 0.000 1.127 9 S HN 0.603 nan 8.310 nan 0.000 0.537 10 K N 1.174 121.545 120.400 -0.048 0.000 2.548 10 K HA 0.051 4.371 4.320 -0.001 0.000 0.277 10 K C 0.398 176.993 176.600 -0.008 0.000 1.001 10 K CA 0.870 57.139 56.287 -0.030 0.000 1.102 10 K CB -0.588 31.912 32.500 -0.000 0.000 0.848 10 K HN 0.764 nan 8.250 nan 0.000 0.487 11 E N 2.111 122.307 120.200 -0.006 0.000 2.971 11 E HA -0.288 4.061 4.350 -0.001 0.000 0.278 11 E C -0.962 175.754 176.600 0.193 0.000 1.009 11 E CA 1.077 57.528 56.400 0.085 0.000 0.862 11 E CB -2.023 27.726 29.700 0.081 0.000 1.436 11 E HN 0.702 nan 8.360 nan 0.000 0.434 12 Y N -3.051 117.280 120.300 0.051 0.000 4.409 12 Y HA -0.290 4.260 4.550 -0.001 0.000 0.228 12 Y C 1.471 177.380 175.900 0.016 0.000 1.108 12 Y CA 1.722 59.850 58.100 0.047 0.000 1.955 12 Y CB -1.398 37.096 38.460 0.055 0.000 1.615 12 Y HN 0.676 nan 8.280 nan 0.000 0.665 13 G N -1.802 107.064 108.800 0.110 0.000 2.179 13 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.220 13 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.220 13 G C -0.351 174.587 174.900 0.063 0.000 0.990 13 G CA -0.179 44.961 45.100 0.067 0.000 0.646 13 G HN 0.667 nan 8.290 nan 0.000 0.517 14 V N 1.368 121.329 119.914 0.078 0.000 2.409 14 V HA 0.665 4.784 4.120 -0.001 0.000 0.290 14 V C -0.008 176.123 176.094 0.062 0.000 1.017 14 V CA -0.219 62.119 62.300 0.062 0.000 0.841 14 V CB 1.700 33.556 31.823 0.055 0.000 1.003 14 V HN 0.228 nan 8.190 nan 0.000 0.426 15 T N 6.513 121.100 114.554 0.054 0.000 2.771 15 T HA 0.654 5.003 4.350 -0.001 0.000 0.281 15 T C -0.242 174.487 174.700 0.048 0.000 0.982 15 T CA -0.132 62.000 62.100 0.054 0.000 0.978 15 T CB 0.601 69.502 68.868 0.056 0.000 0.930 15 T HN 0.422 nan 8.240 nan 0.000 0.447 16 I N 3.730 124.327 120.570 0.045 0.000 2.321 16 I HA 0.509 4.678 4.170 -0.001 0.000 0.291 16 I C 1.338 177.478 176.117 0.039 0.000 0.998 16 I CA -0.425 60.899 61.300 0.039 0.000 1.227 16 I CB 0.845 38.865 38.000 0.033 0.000 1.368 16 I HN 0.873 nan 8.210 nan 0.000 0.466 17 G N 5.614 114.437 108.800 0.040 0.000 2.611 17 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.301 17 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.301 17 G C -0.100 174.826 174.900 0.043 0.000 1.233 17 G CA 0.619 45.743 45.100 0.040 0.000 0.993 17 G HN 0.896 nan 8.290 nan 0.000 0.553 18 E N -1.366 118.855 120.200 0.036 0.000 2.879 18 E HA 0.446 4.795 4.350 -0.001 0.000 0.345 18 E C -0.691 175.919 176.600 0.016 0.000 0.955 18 E CA 0.027 56.448 56.400 0.035 0.000 0.801 18 E CB 0.317 30.039 29.700 0.037 0.000 1.324 18 E HN 0.628 nan 8.360 nan 0.000 0.417 19 S N 3.354 119.064 115.700 0.016 0.000 2.601 19 S HA 0.569 5.038 4.470 -0.001 0.000 0.271 19 S C -0.208 174.372 174.600 -0.034 0.000 1.305 19 S CA -0.609 57.590 58.200 -0.002 0.000 1.022 19 S CB 0.738 63.944 63.200 0.010 0.000 0.940 19 S HN 0.531 nan 8.310 nan 0.000 0.525 20 R N 0.843 121.310 120.500 -0.055 0.000 2.774 20 R HA 0.685 5.024 4.340 -0.001 0.000 0.272 20 R C -1.776 174.471 176.300 -0.089 0.000 1.000 20 R CA -0.857 55.179 56.100 -0.107 0.000 0.906 20 R CB 0.960 31.186 30.300 -0.123 0.000 1.227 20 R HN 0.531 nan 8.270 nan 0.000 0.468 21 I N 2.632 123.130 120.570 -0.121 0.000 2.466 21 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 21 I C -0.266 175.789 176.117 -0.103 0.000 1.026 21 I CA -1.317 59.931 61.300 -0.087 0.000 1.078 21 I CB 2.120 40.082 38.000 -0.063 0.000 1.249 21 I HN 0.443 nan 8.210 nan 0.000 0.429 22 I N 5.781 126.311 120.570 -0.066 0.000 2.331 22 I HA 0.214 4.383 4.170 -0.001 0.000 0.292 22 I C -0.679 175.432 176.117 -0.010 0.000 0.998 22 I CA -0.538 60.731 61.300 -0.052 0.000 1.267 22 I CB 0.822 38.802 38.000 -0.034 0.000 1.386 22 I HN 0.530 nan 8.210 nan 0.000 0.476 23 Y N 8.204 128.433 120.300 -0.118 0.000 2.369 23 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 23 Y C -2.271 173.604 175.900 -0.042 0.000 0.961 23 Y CA -2.247 55.817 58.100 -0.059 0.000 1.186 23 Y CB 1.605 40.036 38.460 -0.048 0.000 1.139 23 Y HN 0.395 nan 8.280 nan 0.000 0.494 24 P HA 0.036 nan 4.420 nan 0.000 0.276 24 P C -0.618 176.756 177.300 0.123 0.000 1.264 24 P CA -0.194 62.899 63.100 -0.012 0.000 0.769 24 P CB 0.602 32.248 31.700 -0.090 0.000 0.840 25 L N 4.284 125.610 121.223 0.171 0.000 2.573 25 L HA -0.061 4.279 4.340 -0.001 0.000 0.290 25 L C 0.374 177.343 176.870 0.165 0.000 1.247 25 L CA 0.909 55.871 54.840 0.204 0.000 0.876 25 L CB -0.629 41.491 42.059 0.102 0.000 1.123 25 L HN 0.524 nan 8.230 nan 0.000 0.505 26 D N 2.737 123.254 120.400 0.196 0.000 2.704 26 D HA -0.237 4.403 4.640 -0.001 0.000 0.232 26 D C -0.054 176.292 176.300 0.077 0.000 1.183 26 D CA 0.994 55.068 54.000 0.123 0.000 0.647 26 D CB -1.037 39.808 40.800 0.075 0.000 1.013 26 D HN 0.773 nan 8.370 nan 0.000 0.415 27 A N -0.276 122.587 122.820 0.071 0.000 2.295 27 A HA 0.742 5.062 4.320 -0.001 0.000 0.318 27 A C 1.447 179.033 177.584 0.003 0.000 1.134 27 A CA 0.110 52.121 52.037 -0.042 0.000 0.827 27 A CB 1.419 20.301 19.000 -0.196 0.000 1.136 27 A HN 0.234 nan 8.150 nan 0.000 0.493 28 A N 0.920 123.728 122.820 -0.020 0.000 1.940 28 A HA 0.404 4.723 4.320 -0.001 0.000 0.219 28 A C 1.254 178.863 177.584 0.042 0.000 1.176 28 A CA 1.905 53.947 52.037 0.008 0.000 0.631 28 A CB -0.527 18.466 19.000 -0.012 0.000 0.814 28 A HN 2.484 nan 8.150 nan 0.000 0.446 29 G N -2.537 106.243 108.800 -0.033 0.000 2.384 29 G HA2 0.513 4.472 3.960 -0.001 0.000 0.300 29 G HA3 0.513 4.472 3.960 -0.001 0.000 0.300 29 G C -0.865 173.947 174.900 -0.148 0.000 1.582 29 G CA -0.131 44.967 45.100 -0.004 0.000 0.875 29 G HN 1.342 nan 8.290 nan 0.000 0.628 30 V N -0.790 119.033 119.914 -0.152 0.000 2.732 30 V HA 0.925 5.044 4.120 -0.001 0.000 0.310 30 V C 0.294 176.380 176.094 -0.013 0.000 1.053 30 V CA -1.170 61.054 62.300 -0.126 0.000 0.957 30 V CB 1.802 33.518 31.823 -0.179 0.000 1.018 30 V HN 0.828 nan 8.190 nan 0.000 0.452 31 M N 3.165 122.749 119.600 -0.027 0.000 2.436 31 M HA 0.702 5.181 4.480 -0.001 0.000 0.331 31 M C -1.240 175.055 176.300 -0.009 0.000 1.135 31 M CA -0.779 54.514 55.300 -0.012 0.000 0.987 31 M CB 2.202 34.787 32.600 -0.024 0.000 1.687 31 M HN 0.590 nan 8.290 nan 0.000 0.445 32 V N 1.109 121.023 119.914 -0.000 0.000 2.588 32 V HA 0.326 4.445 4.120 -0.001 0.000 0.304 32 V C -0.067 176.027 176.094 -0.000 0.000 1.042 32 V CA -0.807 61.495 62.300 0.003 0.000 0.877 32 V CB 1.881 33.714 31.823 0.018 0.000 0.996 32 V HN 0.929 nan 8.190 nan 0.000 0.425 33 S N 2.655 118.356 115.700 0.001 0.000 2.572 33 S HA 0.549 5.019 4.470 -0.001 0.000 0.279 33 S C -0.506 174.105 174.600 0.018 0.000 1.341 33 S CA -0.084 58.120 58.200 0.006 0.000 1.043 33 S CB 0.821 64.025 63.200 0.006 0.000 0.887 33 S HN 0.597 nan 8.310 nan 0.000 0.516 34 V N 5.045 124.974 119.914 0.026 0.000 2.777 34 V HA 0.563 4.683 4.120 -0.001 0.000 0.306 34 V C -0.716 175.408 176.094 0.051 0.000 1.112 34 V CA -0.706 61.620 62.300 0.043 0.000 0.917 34 V CB 2.245 34.101 31.823 0.055 0.000 1.018 34 V HN 0.891 nan 8.190 nan 0.000 0.426 35 K N 3.588 124.016 120.400 0.047 0.000 2.468 35 K HA 0.516 4.836 4.320 -0.001 0.000 0.252 35 K C -1.216 175.401 176.600 0.027 0.000 0.932 35 K CA -0.728 55.582 56.287 0.038 0.000 0.794 35 K CB 1.752 34.268 32.500 0.026 0.000 1.241 35 K HN 0.648 nan 8.250 nan 0.000 0.428 36 N N 2.019 120.727 118.700 0.014 0.000 2.485 36 N HA 0.077 4.817 4.740 -0.001 0.000 0.243 36 N C 0.364 175.843 175.510 -0.052 0.000 0.987 36 N CA -0.235 52.803 53.050 -0.020 0.000 0.940 36 N CB 1.386 39.856 38.487 -0.027 0.000 1.122 36 N HN 0.644 nan 8.380 nan 0.000 0.509 37 T N -0.459 114.061 114.554 -0.058 0.000 3.014 37 T HA 0.018 4.367 4.350 -0.001 0.000 0.263 37 T C 0.736 175.364 174.700 -0.121 0.000 1.078 37 T CA 0.378 62.441 62.100 -0.062 0.000 1.135 37 T CB -0.076 68.774 68.868 -0.030 0.000 0.895 37 T HN 0.333 nan 8.240 nan 0.000 0.480 38 Q N 3.163 122.825 119.800 -0.230 0.000 2.479 38 Q HA 0.161 4.500 4.340 -0.001 0.000 0.267 38 Q C -0.297 175.489 176.000 -0.357 0.000 1.071 38 Q CA 0.258 55.789 55.803 -0.454 0.000 0.935 38 Q CB 0.095 28.169 28.738 -1.107 0.000 1.295 38 Q HN 0.658 nan 8.270 nan 0.000 0.476 39 D N -0.279 119.958 120.400 -0.273 0.000 3.163 39 D HA 0.289 4.929 4.640 -0.001 0.000 0.284 39 D C -0.626 175.710 176.300 0.059 0.000 1.368 39 D CA -0.429 53.527 54.000 -0.074 0.000 0.895 39 D CB -0.684 40.127 40.800 0.019 0.000 1.061 39 D HN 0.415 nan 8.370 nan 0.000 0.496 40 Y N -4.306 116.005 120.300 0.018 0.000 2.624 40 Y HA 0.652 5.201 4.550 -0.001 0.000 0.334 40 Y C -3.192 172.718 175.900 0.017 0.000 1.155 40 Y CA -3.231 54.879 58.100 0.017 0.000 1.046 40 Y CB 0.212 38.686 38.460 0.023 0.000 1.316 40 Y HN -0.281 nan 8.280 nan 0.000 0.457 41 P HA 0.305 nan 4.420 nan 0.000 0.272 41 P C -0.983 176.372 177.300 0.091 0.000 1.223 41 P CA -0.220 62.921 63.100 0.069 0.000 0.784 41 P CB 1.175 32.905 31.700 0.050 0.000 0.923 42 V N 2.758 122.684 119.914 0.020 0.000 2.789 42 V HA 0.386 4.506 4.120 -0.001 0.000 0.311 42 V C -0.378 175.717 176.094 0.001 0.000 1.073 42 V CA -0.766 61.556 62.300 0.037 0.000 0.921 42 V CB 2.082 33.917 31.823 0.020 0.000 1.009 42 V HN 0.344 nan 8.190 nan 0.000 0.426 43 L N 4.294 125.530 121.223 0.021 0.000 2.309 43 L HA 0.738 5.077 4.340 -0.001 0.000 0.282 43 L C -0.925 175.972 176.870 0.044 0.000 1.036 43 L CA -0.045 54.798 54.840 0.005 0.000 0.806 43 L CB 1.371 43.435 42.059 0.007 0.000 1.220 43 L HN 0.593 nan 8.230 nan 0.000 0.429 44 I N 4.025 124.636 120.570 0.069 0.000 2.466 44 I HA 0.421 4.591 4.170 -0.001 0.000 0.289 44 I C -0.860 175.329 176.117 0.121 0.000 1.026 44 I CA -0.018 61.347 61.300 0.110 0.000 1.078 44 I CB 1.678 39.775 38.000 0.162 0.000 1.249 44 I HN 0.707 nan 8.210 nan 0.000 0.429 45 Q N 5.994 125.856 119.800 0.103 0.000 2.325 45 Q HA 0.666 5.005 4.340 -0.001 0.000 0.270 45 Q C -1.697 174.367 176.000 0.108 0.000 1.020 45 Q CA -0.475 55.388 55.803 0.101 0.000 0.785 45 Q CB 1.500 30.290 28.738 0.087 0.000 1.259 45 Q HN 0.676 nan 8.270 nan 0.000 0.452 46 S N 3.643 119.404 115.700 0.101 0.000 2.532 46 S HA 0.784 5.253 4.470 -0.001 0.000 0.301 46 S C -0.748 173.899 174.600 0.079 0.000 1.083 46 S CA -0.737 57.523 58.200 0.101 0.000 1.025 46 S CB 1.821 65.072 63.200 0.085 0.000 1.056 46 S HN 0.663 nan 8.310 nan 0.000 0.494 47 R N 0.639 121.189 120.500 0.083 0.000 2.709 47 R HA 0.402 4.741 4.340 -0.001 0.000 0.270 47 R C -1.787 174.484 176.300 -0.047 0.000 1.038 47 R CA -0.667 55.410 56.100 -0.038 0.000 0.872 47 R CB 1.024 31.231 30.300 -0.155 0.000 1.259 47 R HN 0.457 nan 8.270 nan 0.000 0.473 48 I N 2.279 122.750 120.570 -0.165 0.000 2.412 48 I HA 0.408 4.577 4.170 -0.001 0.000 0.296 48 I C -0.558 175.407 176.117 -0.253 0.000 0.987 48 I CA -0.499 60.764 61.300 -0.062 0.000 1.180 48 I CB 0.982 38.982 38.000 0.000 0.000 1.340 48 I HN 0.523 nan 8.210 nan 0.000 0.455 49 Y N 2.477 122.852 120.300 0.125 0.000 2.630 49 Y HA 0.513 5.063 4.550 -0.001 0.000 0.337 49 Y C 0.043 176.060 175.900 0.194 0.000 1.051 49 Y CA -0.871 57.306 58.100 0.130 0.000 1.121 49 Y CB 1.626 40.138 38.460 0.086 0.000 1.299 49 Y HN 0.419 nan 8.280 nan 0.000 0.498 50 D N 0.352 120.966 120.400 0.356 0.000 2.757 50 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 50 D C -0.279 176.187 176.300 0.276 0.000 1.168 50 D CA -0.288 53.892 54.000 0.300 0.000 0.870 50 D CB 1.787 42.709 40.800 0.203 0.000 1.411 50 D HN 0.777 nan 8.370 nan 0.000 0.525 51 E N 1.700 122.089 120.200 0.315 0.000 2.463 51 E HA -0.148 4.201 4.350 -0.001 0.000 0.201 51 E C 0.789 177.504 176.600 0.192 0.000 1.045 51 E CA 0.513 57.054 56.400 0.236 0.000 0.872 51 E CB 0.280 30.176 29.700 0.327 0.000 0.797 51 E HN 0.267 nan 8.360 nan 0.000 0.538 52 N N 0.034 118.846 118.700 0.187 0.000 2.220 52 N HA -0.016 4.723 4.740 -0.001 0.000 0.195 52 N C -0.530 175.049 175.510 0.114 0.000 1.123 52 N CA 0.202 53.339 53.050 0.144 0.000 0.874 52 N CB 0.518 39.091 38.487 0.143 0.000 0.995 52 N HN -0.174 nan 8.380 nan 0.000 0.498 53 K N 0.871 121.347 120.400 0.126 0.000 2.156 53 K HA 0.246 4.565 4.320 -0.001 0.000 0.250 53 K C -0.348 176.319 176.600 0.111 0.000 0.955 53 K CA -0.495 55.855 56.287 0.106 0.000 0.855 53 K CB 1.348 33.912 32.500 0.107 0.000 1.101 53 K HN 0.171 nan 8.250 nan 0.000 0.434 54 E N 1.858 122.110 120.200 0.087 0.000 2.413 54 E HA -0.032 4.318 4.350 -0.001 0.000 0.263 54 E C 0.804 177.478 176.600 0.124 0.000 1.015 54 E CA 0.266 56.717 56.400 0.085 0.000 0.916 54 E CB 0.782 30.517 29.700 0.059 0.000 0.947 54 E HN 0.329 nan 8.360 nan 0.000 0.440 55 K N 2.273 122.763 120.400 0.150 0.000 2.032 55 K HA -0.230 4.090 4.320 -0.001 0.000 0.209 55 K C 2.020 178.730 176.600 0.184 0.000 1.048 55 K CA 1.773 58.218 56.287 0.264 0.000 0.927 55 K CB -0.056 32.576 32.500 0.220 0.000 0.712 55 K HN 0.599 nan 8.250 nan 0.000 0.441 56 E N 1.661 121.927 120.200 0.109 0.000 2.110 56 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 56 E C 0.447 177.070 176.600 0.038 0.000 0.988 56 E CA 0.963 57.404 56.400 0.068 0.000 0.804 56 E CB -0.173 29.556 29.700 0.049 0.000 0.745 56 E HN 0.168 nan 8.360 nan 0.000 0.458 57 S N 0.701 116.425 115.700 0.039 0.000 2.573 57 S HA 0.084 4.554 4.470 -0.001 0.000 0.277 57 S C 0.007 174.606 174.600 -0.002 0.000 1.346 57 S CA -0.730 57.482 58.200 0.021 0.000 1.034 57 S CB 1.191 64.408 63.200 0.028 0.000 0.879 57 S HN 0.141 nan 8.310 nan 0.000 0.528 58 E N 0.887 121.082 120.200 -0.007 0.000 2.343 58 E HA 0.292 4.642 4.350 -0.001 0.000 0.269 58 E C -0.450 176.149 176.600 -0.002 0.000 1.047 58 E CA -0.250 56.138 56.400 -0.020 0.000 0.874 58 E CB 0.653 30.344 29.700 -0.015 0.000 1.033 58 E HN 0.655 nan 8.360 nan 0.000 0.409 59 D N 2.678 123.078 120.400 -0.000 0.000 2.175 59 D HA 0.150 4.789 4.640 -0.001 0.000 0.248 59 D C -1.637 174.713 176.300 0.083 0.000 1.047 59 D CA -1.933 52.106 54.000 0.065 0.000 0.883 59 D CB 1.464 42.315 40.800 0.085 0.000 1.180 59 D HN 0.136 nan 8.370 nan 0.000 0.438 60 P HA -0.130 nan 4.420 nan 0.000 0.218 60 P C 0.044 177.352 177.300 0.014 0.000 1.150 60 P CA 1.104 64.255 63.100 0.085 0.000 0.841 60 P CB 0.073 31.881 31.700 0.179 0.000 0.784 61 F N -0.893 119.064 119.950 0.013 0.000 2.379 61 F HA 0.343 4.870 4.527 -0.001 0.000 0.332 61 F C 0.766 176.531 175.800 -0.059 0.000 1.096 61 F CA -0.581 57.377 58.000 -0.070 0.000 1.105 61 F CB 1.124 40.036 39.000 -0.148 0.000 1.189 61 F HN -0.318 nan 8.300 nan 0.000 0.515 62 V N 0.978 120.948 119.914 0.094 0.000 3.049 62 V HA 0.874 4.993 4.120 -0.001 0.000 0.309 62 V C -1.476 174.658 176.094 0.066 0.000 1.148 62 V CA -0.891 61.439 62.300 0.051 0.000 0.990 62 V CB 1.544 33.370 31.823 0.005 0.000 1.039 62 V HN 0.514 nan 8.190 nan 0.000 0.430 63 V N 1.218 121.160 119.914 0.047 0.000 2.960 63 V HA 0.879 4.999 4.120 -0.001 0.000 0.315 63 V C 0.062 176.171 176.094 0.026 0.000 1.087 63 V CA -0.414 61.915 62.300 0.048 0.000 0.982 63 V CB 2.001 33.854 31.823 0.050 0.000 1.039 63 V HN 1.128 nan 8.190 nan 0.000 0.437 64 T N 2.880 117.441 114.554 0.011 0.000 3.032 64 T HA 0.537 4.887 4.350 -0.001 0.000 0.312 64 T C -2.962 171.706 174.700 -0.054 0.000 1.078 64 T CA -0.821 61.273 62.100 -0.011 0.000 1.028 64 T CB 2.416 71.276 68.868 -0.013 0.000 1.091 64 T HN 0.517 nan 8.240 nan 0.000 0.457 65 P HA 0.321 nan 4.420 nan 0.000 0.277 65 P C -1.998 175.325 177.300 0.039 0.000 1.240 65 P CA -1.572 61.520 63.100 -0.013 0.000 0.798 65 P CB 0.462 32.157 31.700 -0.007 0.000 0.979 66 P HA 0.068 nan 4.420 nan 0.000 0.241 66 P C -0.252 177.104 177.300 0.093 0.000 1.191 66 P CA 0.988 64.126 63.100 0.062 0.000 0.771 66 P CB 0.506 32.232 31.700 0.044 0.000 0.929 67 L N 0.035 121.336 121.223 0.129 0.000 2.516 67 L HA 0.510 4.850 4.340 -0.001 0.000 0.267 67 L C -1.655 175.366 176.870 0.252 0.000 0.957 67 L CA -0.909 54.019 54.840 0.148 0.000 0.860 67 L CB 1.762 43.881 42.059 0.100 0.000 1.265 67 L HN -0.162 nan 8.230 nan 0.000 0.403 68 F N 4.726 124.694 119.950 0.030 0.000 2.605 68 F HA 0.455 4.981 4.527 -0.001 0.000 0.320 68 F C -0.507 175.311 175.800 0.030 0.000 1.159 68 F CA -0.643 57.374 58.000 0.028 0.000 0.999 68 F CB 1.438 40.454 39.000 0.027 0.000 1.258 68 F HN 0.526 nan 8.300 nan 0.000 0.464 69 R N 6.159 126.242 120.500 -0.695 0.000 2.265 69 R HA 0.587 4.926 4.340 -0.001 0.000 0.314 69 R C -1.996 173.807 176.300 -0.828 0.000 1.053 69 R CA -0.509 55.265 56.100 -0.543 0.000 0.931 69 R CB 1.071 31.173 30.300 -0.331 0.000 1.024 69 R HN 0.769 nan 8.270 nan 0.000 0.457 70 L N 4.856 125.853 121.223 -0.377 0.000 2.349 70 L HA 0.355 4.694 4.340 -0.001 0.000 0.278 70 L C -0.751 176.066 176.870 -0.089 0.000 0.996 70 L CA -0.480 54.248 54.840 -0.187 0.000 0.825 70 L CB 1.562 43.645 42.059 0.040 0.000 1.243 70 L HN 0.642 nan 8.230 nan 0.000 0.412 71 D N 2.804 123.167 120.400 -0.061 0.000 2.393 71 D HA 0.309 4.948 4.640 -0.001 0.000 0.246 71 D C -0.016 176.271 176.300 -0.021 0.000 1.275 71 D CA 0.314 54.296 54.000 -0.030 0.000 0.979 71 D CB 0.913 41.705 40.800 -0.014 0.000 1.101 71 D HN 0.748 nan 8.370 nan 0.000 0.505 72 A N 1.037 123.848 122.820 -0.015 0.000 2.561 72 A HA -0.004 4.315 4.320 -0.001 0.000 0.251 72 A C 0.854 178.422 177.584 -0.026 0.000 1.062 72 A CA 0.281 52.298 52.037 -0.033 0.000 0.761 72 A CB -0.108 18.891 19.000 -0.002 0.000 0.986 72 A HN 0.575 nan 8.150 nan 0.000 0.510 73 K N -0.212 120.161 120.400 -0.045 0.000 3.529 73 K HA -0.145 4.174 4.320 -0.001 0.000 0.313 73 K C 0.176 176.775 176.600 -0.001 0.000 1.316 73 K CA 1.402 57.675 56.287 -0.024 0.000 0.988 73 K CB -1.174 31.318 32.500 -0.014 0.000 1.252 73 K HN 0.887 nan 8.250 nan 0.000 0.438 74 Q N 1.020 120.826 119.800 0.010 0.000 2.382 74 Q HA 0.149 4.489 4.340 -0.001 0.000 0.229 74 Q C 0.866 176.897 176.000 0.052 0.000 1.006 74 Q CA 0.374 56.200 55.803 0.038 0.000 0.916 74 Q CB 0.970 29.742 28.738 0.057 0.000 1.235 74 Q HN 0.328 nan 8.270 nan 0.000 0.512 75 Q N 1.012 120.852 119.800 0.066 0.000 2.484 75 Q HA 0.628 4.968 4.340 -0.001 0.000 0.285 75 Q C -1.341 174.713 176.000 0.089 0.000 1.097 75 Q CA -0.884 54.961 55.803 0.070 0.000 0.802 75 Q CB 2.181 30.943 28.738 0.040 0.000 1.444 75 Q HN 0.569 nan 8.270 nan 0.000 0.429 76 N N -0.871 117.870 118.700 0.067 0.000 2.591 76 N HA 0.397 5.137 4.740 -0.001 0.000 0.263 76 N C -1.800 173.682 175.510 -0.047 0.000 1.308 76 N CA -0.321 52.731 53.050 0.002 0.000 0.837 76 N CB 2.378 40.855 38.487 -0.017 0.000 1.548 76 N HN 0.577 nan 8.380 nan 0.000 0.493 77 S N 1.155 116.799 115.700 -0.094 0.000 2.525 77 S HA 0.548 5.018 4.470 -0.001 0.000 0.278 77 S C -0.266 174.271 174.600 -0.105 0.000 1.234 77 S CA -0.675 57.481 58.200 -0.074 0.000 1.058 77 S CB 0.311 63.474 63.200 -0.061 0.000 0.983 77 S HN 0.351 nan 8.310 nan 0.000 0.495 78 L N 2.571 123.759 121.223 -0.057 0.000 2.352 78 L HA 0.631 4.971 4.340 -0.001 0.000 0.269 78 L C 0.428 177.288 176.870 -0.017 0.000 1.034 78 L CA -0.759 54.054 54.840 -0.045 0.000 0.806 78 L CB 0.982 43.038 42.059 -0.005 0.000 1.244 78 L HN 0.480 nan 8.230 nan 0.000 0.447 79 R N 1.881 122.379 120.500 -0.003 0.000 2.483 79 R HA 0.539 4.878 4.340 -0.001 0.000 0.303 79 R C -1.313 175.028 176.300 0.069 0.000 0.987 79 R CA -0.520 55.595 56.100 0.025 0.000 0.881 79 R CB 1.327 31.628 30.300 0.003 0.000 1.177 79 R HN 0.564 nan 8.270 nan 0.000 0.451 80 I N 3.411 124.061 120.570 0.134 0.000 2.365 80 I HA 0.453 4.623 4.170 -0.001 0.000 0.291 80 I C -0.029 176.272 176.117 0.307 0.000 1.004 80 I CA -0.429 61.007 61.300 0.227 0.000 1.311 80 I CB 1.803 39.988 38.000 0.308 0.000 1.401 80 I HN 0.640 nan 8.210 nan 0.000 0.491 81 A N 5.892 128.820 122.820 0.181 0.000 2.422 81 A HA 0.396 4.716 4.320 -0.001 0.000 0.302 81 A C -0.715 176.704 177.584 -0.276 0.000 1.041 81 A CA -0.608 51.475 52.037 0.077 0.000 0.708 81 A CB 1.584 20.601 19.000 0.029 0.000 1.257 81 A HN 0.716 nan 8.150 nan 0.000 0.414 82 Q N 2.202 121.684 119.800 -0.529 0.000 2.344 82 Q HA 0.461 4.800 4.340 -0.001 0.000 0.253 82 Q C 0.078 175.852 176.000 -0.377 0.000 1.050 82 Q CA -0.178 55.056 55.803 -0.949 0.000 0.912 82 Q CB 0.632 28.802 28.738 -0.946 0.000 1.258 82 Q HN 0.887 nan 8.270 nan 0.000 0.443 83 A N 4.214 126.857 122.820 -0.295 0.000 3.037 83 A HA 0.354 4.674 4.320 -0.001 0.000 0.272 83 A C 0.968 178.479 177.584 -0.121 0.000 1.723 83 A CA 0.185 52.134 52.037 -0.146 0.000 1.413 83 A CB -0.836 18.106 19.000 -0.097 0.000 1.112 83 A HN 1.031 nan 8.150 nan 0.000 0.606 84 G N 1.736 110.470 108.800 -0.109 0.000 2.242 84 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.265 84 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.265 84 G C 0.709 175.560 174.900 -0.081 0.000 0.832 84 G CA 0.545 45.602 45.100 -0.072 0.000 1.181 84 G HN 1.308 nan 8.290 nan 0.000 0.428 85 G N -1.567 107.184 108.800 -0.082 0.000 2.611 85 G HA2 0.492 4.451 3.960 -0.001 0.000 0.273 85 G HA3 0.492 4.451 3.960 -0.001 0.000 0.273 85 G C -0.030 174.697 174.900 -0.288 0.000 1.305 85 G CA 0.098 45.075 45.100 -0.204 0.000 1.010 85 G HN 1.093 nan 8.290 nan 0.000 0.509 86 V N 0.281 119.893 119.914 -0.504 0.000 2.409 86 V HA 0.696 4.815 4.120 -0.001 0.000 0.291 86 V C -1.255 174.480 176.094 -0.598 0.000 1.020 86 V CA -0.724 61.349 62.300 -0.378 0.000 0.848 86 V CB 0.500 32.204 31.823 -0.198 0.000 0.990 86 V HN 0.467 nan 8.190 nan 0.000 0.430 87 F N 5.963 125.921 119.950 0.013 0.000 2.563 87 F HA 0.644 5.170 4.527 -0.000 0.000 0.316 87 F C -2.050 173.753 175.800 0.005 0.000 1.076 87 F CA -2.266 55.747 58.000 0.021 0.000 0.921 87 F CB 1.976 41.005 39.000 0.050 0.000 1.209 87 F HN 0.367 nan 8.300 nan 0.000 0.462 88 P HA 0.153 nan 4.420 nan 0.000 0.268 88 P C -0.180 177.164 177.300 0.073 0.000 1.205 88 P CA -0.333 62.822 63.100 0.091 0.000 0.771 88 P CB 0.507 32.242 31.700 0.058 0.000 0.858 89 R N 1.625 122.144 120.500 0.032 0.000 2.546 89 R HA 0.111 4.450 4.340 -0.001 0.000 0.320 89 R C -0.012 176.267 176.300 -0.035 0.000 1.021 89 R CA -0.025 56.079 56.100 0.006 0.000 1.088 89 R CB -0.044 30.268 30.300 0.020 0.000 1.278 89 R HN 0.414 nan 8.270 nan 0.000 0.557 90 D N 1.571 121.942 120.400 -0.049 0.000 2.379 90 D HA -0.041 4.598 4.640 -0.001 0.000 0.218 90 D C 0.407 176.616 176.300 -0.151 0.000 1.006 90 D CA 0.443 54.393 54.000 -0.084 0.000 0.893 90 D CB 0.325 41.087 40.800 -0.063 0.000 1.019 90 D HN 0.326 nan 8.370 nan 0.000 0.503 91 K N 0.091 120.406 120.400 -0.141 0.000 2.395 91 K HA 0.454 4.773 4.320 -0.001 0.000 0.245 91 K C -0.505 175.994 176.600 -0.168 0.000 1.017 91 K CA -0.806 55.358 56.287 -0.205 0.000 0.852 91 K CB 2.158 34.555 32.500 -0.172 0.000 1.311 91 K HN -0.252 nan 8.250 nan 0.000 0.452 92 E N 0.626 120.716 120.200 -0.184 0.000 2.390 92 E HA 0.137 4.487 4.350 -0.001 0.000 0.261 92 E C -0.712 175.945 176.600 0.096 0.000 1.076 92 E CA -0.122 56.248 56.400 -0.050 0.000 0.905 92 E CB 1.328 31.070 29.700 0.071 0.000 0.984 92 E HN 0.421 nan 8.360 nan 0.000 0.427 93 S N 1.154 116.859 115.700 0.008 0.000 2.536 93 S HA 0.442 4.912 4.470 -0.001 0.000 0.298 93 S C -1.234 173.200 174.600 -0.277 0.000 1.083 93 S CA -0.725 57.476 58.200 0.002 0.000 0.995 93 S CB 1.096 64.256 63.200 -0.066 0.000 1.058 93 S HN 0.323 nan 8.310 nan 0.000 0.488 94 L N 3.223 124.241 121.223 -0.342 0.000 2.313 94 L HA 0.752 5.092 4.340 -0.001 0.000 0.283 94 L C -0.707 175.878 176.870 -0.474 0.000 1.013 94 L CA -0.108 54.308 54.840 -0.707 0.000 0.816 94 L CB 0.941 42.343 42.059 -1.094 0.000 1.236 94 L HN 0.427 nan 8.230 nan 0.000 0.419 95 K N 3.262 123.310 120.400 -0.586 0.000 2.346 95 K HA 0.720 5.040 4.320 -0.001 0.000 0.238 95 K C -1.948 174.343 176.600 -0.514 0.000 1.039 95 K CA -0.111 55.932 56.287 -0.406 0.000 0.861 95 K CB 1.426 33.616 32.500 -0.516 0.000 1.278 95 K HN 0.567 nan 8.250 nan 0.000 0.460 96 W N 1.897 123.135 121.300 -0.102 0.000 2.781 96 W HA 0.423 5.083 4.660 -0.001 0.000 0.333 96 W C -1.174 175.360 176.519 0.026 0.000 1.047 96 W CA -0.706 56.620 57.345 -0.033 0.000 1.236 96 W CB 1.148 30.629 29.460 0.035 0.000 1.394 96 W HN 0.245 nan 8.180 nan 0.000 0.466 97 L N 4.542 125.894 121.223 0.214 0.000 2.275 97 L HA 0.740 5.079 4.340 -0.001 0.000 0.288 97 L C -0.859 176.150 176.870 0.232 0.000 1.046 97 L CA -0.200 54.747 54.840 0.178 0.000 0.805 97 L CB 0.380 42.492 42.059 0.088 0.000 1.193 97 L HN 0.476 nan 8.230 nan 0.000 0.426 98 c N 4.524 123.275 118.600 0.252 0.000 2.408 98 c HA 0.728 5.297 4.570 -0.001 0.000 0.321 98 c C -0.390 173.801 174.090 0.169 0.000 1.245 98 c CA -0.849 55.605 56.329 0.208 0.000 1.523 98 c CB 1.419 44.069 42.510 0.234 0.000 2.178 98 c HN 0.628 nan 8.230 nan 0.000 0.488 99 V N 3.683 123.669 119.914 0.120 0.000 2.376 99 V HA 0.409 4.528 4.120 -0.001 0.000 0.287 99 V C -0.171 175.974 176.094 0.085 0.000 1.015 99 V CA -0.528 61.834 62.300 0.104 0.000 0.834 99 V CB 1.310 33.190 31.823 0.094 0.000 1.001 99 V HN 0.817 nan 8.190 nan 0.000 0.428 100 K N 3.278 123.729 120.400 0.086 0.000 2.213 100 K HA 0.697 5.016 4.320 -0.001 0.000 0.270 100 K C 0.404 177.045 176.600 0.069 0.000 1.002 100 K CA -0.261 56.067 56.287 0.067 0.000 0.868 100 K CB 1.502 34.039 32.500 0.063 0.000 1.093 100 K HN 0.829 nan 8.250 nan 0.000 0.454 101 G N 3.959 112.797 108.800 0.064 0.000 2.448 101 G HA2 0.615 4.575 3.960 -0.001 0.000 0.285 101 G HA3 0.615 4.575 3.960 -0.001 0.000 0.285 101 G C -0.519 174.417 174.900 0.061 0.000 1.176 101 G CA -0.704 44.436 45.100 0.068 0.000 0.852 101 G HN 0.744 nan 8.290 nan 0.000 0.530 102 I N -1.697 118.909 120.570 0.059 0.000 3.004 102 I HA 0.542 4.711 4.170 -0.001 0.000 0.305 102 I C -2.523 173.627 176.117 0.055 0.000 1.312 102 I CA -2.485 58.843 61.300 0.047 0.000 0.992 102 I CB 1.905 39.923 38.000 0.029 0.000 1.282 102 I HN 0.328 nan 8.210 nan 0.000 0.449 127 G N 2.781 111.593 108.800 0.019 0.000 2.359 127 G HA2 0.494 4.453 3.960 -0.001 0.000 0.293 127 G HA3 0.494 4.453 3.960 -0.001 0.000 0.293 127 G C -1.470 173.457 174.900 0.045 0.000 1.300 127 G CA 0.013 45.129 45.100 0.027 0.000 0.888 127 G HN 1.186 nan 8.290 nan 0.000 0.541 128 V N 0.176 120.125 119.914 0.058 0.000 2.644 128 V HA 0.683 4.802 4.120 -0.001 0.000 0.295 128 V C -0.126 176.068 176.094 0.167 0.000 1.053 128 V CA -0.535 61.816 62.300 0.085 0.000 0.987 128 V CB 1.465 33.328 31.823 0.067 0.000 1.006 128 V HN 0.772 nan 8.190 nan 0.000 0.472 129 F N 3.573 123.506 119.950 -0.028 0.000 2.460 129 F HA 0.709 5.236 4.527 -0.000 0.000 0.341 129 F C -0.654 175.115 175.800 -0.052 0.000 1.130 129 F CA -0.851 57.130 58.000 -0.032 0.000 0.962 129 F CB 1.568 40.547 39.000 -0.035 0.000 1.171 129 F HN 0.325 nan 8.300 nan 0.000 0.436 130 V N 5.589 125.684 119.914 0.302 0.000 2.547 130 V HA 0.370 4.490 4.120 -0.001 0.000 0.299 130 V C -0.696 175.313 176.094 -0.141 0.000 1.040 130 V CA -0.626 61.626 62.300 -0.080 0.000 0.913 130 V CB 1.767 33.541 31.823 -0.081 0.000 0.992 130 V HN 0.710 nan 8.190 nan 0.000 0.449 131 Q N 3.038 122.613 119.800 -0.375 0.000 2.327 131 Q HA 0.537 4.877 4.340 -0.001 0.000 0.270 131 Q C -1.700 174.141 176.000 -0.266 0.000 1.022 131 Q CA -0.301 55.360 55.803 -0.237 0.000 0.773 131 Q CB 2.270 30.812 28.738 -0.327 0.000 1.251 131 Q HN 0.658 nan 8.270 nan 0.000 0.457 132 F N 1.328 121.239 119.950 -0.065 0.000 2.415 132 F HA 0.568 5.094 4.527 -0.001 0.000 0.348 132 F C 0.249 176.047 175.800 -0.003 0.000 1.119 132 F CA -0.713 57.251 58.000 -0.060 0.000 1.069 132 F CB 1.538 40.531 39.000 -0.011 0.000 1.124 132 F HN 0.482 nan 8.300 nan 0.000 0.472 133 A N 5.720 128.609 122.820 0.116 0.000 2.323 133 A HA 0.677 4.997 4.320 -0.001 0.000 0.305 133 A C -0.534 177.088 177.584 0.063 0.000 1.275 133 A CA -0.558 51.525 52.037 0.076 0.000 0.804 133 A CB -0.072 18.942 19.000 0.022 0.000 1.152 133 A HN 0.740 nan 8.150 nan 0.000 0.487 134 I N 2.242 122.855 120.570 0.071 0.000 2.396 134 I HA 0.091 4.260 4.170 -0.001 0.000 0.289 134 I C 0.355 176.484 176.117 0.021 0.000 1.056 134 I CA -0.137 61.181 61.300 0.030 0.000 1.365 134 I CB 0.860 38.886 38.000 0.043 0.000 1.407 134 I HN 0.656 nan 8.210 nan 0.000 0.509 135 N N 5.729 124.426 118.700 -0.006 0.000 2.546 135 N HA 0.150 4.889 4.740 -0.001 0.000 0.238 135 N C -0.779 174.726 175.510 -0.009 0.000 0.984 135 N CA -0.414 52.633 53.050 -0.005 0.000 0.935 135 N CB 0.432 38.899 38.487 -0.034 0.000 1.122 135 N HN 0.433 nan 8.380 nan 0.000 0.510 136 N N 3.228 121.941 118.700 0.023 0.000 2.422 136 N HA 0.336 5.075 4.740 -0.001 0.000 0.266 136 N C -1.461 174.087 175.510 0.063 0.000 1.007 136 N CA -0.295 52.777 53.050 0.037 0.000 0.941 136 N CB 0.437 38.955 38.487 0.051 0.000 1.115 136 N HN 0.383 nan 8.380 nan 0.000 0.492 137 c N 4.395 123.040 118.600 0.075 0.000 2.408 137 c HA 0.606 5.176 4.570 -0.001 0.000 0.321 137 c C 0.282 174.528 174.090 0.259 0.000 1.245 137 c CA -1.069 55.356 56.329 0.160 0.000 1.523 137 c CB -0.015 42.551 42.510 0.092 0.000 2.178 137 c HN 0.722 nan 8.230 nan 0.000 0.488 138 I N 2.196 122.925 120.570 0.264 0.000 2.646 138 I HA 0.429 4.599 4.170 -0.001 0.000 0.299 138 I C -0.379 175.770 176.117 0.053 0.000 1.036 138 I CA -0.473 60.929 61.300 0.171 0.000 1.074 138 I CB 1.298 39.340 38.000 0.070 0.000 1.258 138 I HN 0.632 nan 8.210 nan 0.000 0.430 139 K N 5.854 126.115 120.400 -0.231 0.000 2.412 139 K HA 0.205 4.524 4.320 -0.001 0.000 0.281 139 K C -0.981 175.336 176.600 -0.472 0.000 1.027 139 K CA -0.248 55.620 56.287 -0.699 0.000 0.989 139 K CB 0.683 32.731 32.500 -0.753 0.000 0.935 139 K HN 0.313 nan 8.250 nan 0.000 0.475 140 L N 5.350 126.241 121.223 -0.554 0.000 2.277 140 L HA 0.248 4.588 4.340 -0.001 0.000 0.284 140 L C -1.410 175.142 176.870 -0.531 0.000 1.028 140 L CA -0.648 53.935 54.840 -0.429 0.000 0.835 140 L CB 0.844 42.660 42.059 -0.404 0.000 1.215 140 L HN 0.397 nan 8.230 nan 0.000 0.425 141 L N 6.447 127.424 121.223 -0.410 0.000 2.262 141 L HA 0.426 4.765 4.340 -0.001 0.000 0.288 141 L C -0.553 176.148 176.870 -0.282 0.000 1.035 141 L CA -0.210 54.381 54.840 -0.415 0.000 0.820 141 L CB 1.552 43.415 42.059 -0.327 0.000 1.204 141 L HN 0.286 nan 8.230 nan 0.000 0.424 142 V N 5.894 125.605 119.914 -0.339 0.000 2.356 142 V HA 0.373 4.492 4.120 -0.001 0.000 0.258 142 V C 0.535 176.538 176.094 -0.151 0.000 1.065 142 V CA -0.556 61.588 62.300 -0.259 0.000 0.935 142 V CB 0.511 32.037 31.823 -0.495 0.000 1.061 142 V HN 0.633 nan 8.190 nan 0.000 0.484 143 R N 6.704 127.167 120.500 -0.063 0.000 2.247 143 R HA 0.401 4.741 4.340 -0.001 0.000 0.329 143 R C -2.717 173.565 176.300 -0.030 0.000 1.014 143 R CA -1.931 54.135 56.100 -0.057 0.000 0.907 143 R CB 1.362 31.656 30.300 -0.009 0.000 1.146 143 R HN 0.394 nan 8.270 nan 0.000 0.499 144 P HA 0.003 nan 4.420 nan 0.000 0.266 144 P C -0.529 176.759 177.300 -0.021 0.000 1.193 144 P CA 0.333 63.417 63.100 -0.026 0.000 0.770 144 P CB 0.646 32.316 31.700 -0.051 0.000 0.836 145 N N 0.992 119.694 118.700 0.003 0.000 2.354 145 N HA -0.104 4.636 4.740 -0.001 0.000 0.179 145 N C 0.593 176.110 175.510 0.012 0.000 1.021 145 N CA 0.434 53.491 53.050 0.011 0.000 0.887 145 N CB -0.266 38.230 38.487 0.014 0.000 0.974 145 N HN 0.507 nan 8.380 nan 0.000 0.437 146 E N 0.700 120.901 120.200 0.002 0.000 2.499 146 E HA -0.011 4.339 4.350 -0.001 0.000 0.207 146 E C -0.538 176.056 176.600 -0.009 0.000 1.175 146 E CA 0.498 56.898 56.400 -0.000 0.000 0.932 146 E CB -0.144 29.552 29.700 -0.007 0.000 0.906 146 E HN 0.372 nan 8.360 nan 0.000 0.556 147 L N 1.669 122.888 121.223 -0.007 0.000 2.345 147 L HA 0.337 4.676 4.340 -0.001 0.000 0.274 147 L C -0.568 176.374 176.870 0.121 0.000 0.999 147 L CA -1.058 53.776 54.840 -0.009 0.000 0.849 147 L CB 1.230 43.180 42.059 -0.181 0.000 1.220 147 L HN -0.027 nan 8.230 nan 0.000 0.422 148 K N 2.037 122.536 120.400 0.166 0.000 2.098 148 K HA 0.892 5.212 4.320 -0.001 0.000 0.261 148 K C 0.426 177.229 176.600 0.339 0.000 0.987 148 K CA -0.349 56.063 56.287 0.208 0.000 0.916 148 K CB 1.339 33.925 32.500 0.143 0.000 1.039 148 K HN 0.614 nan 8.250 nan 0.000 0.455 149 G N 0.195 109.149 108.800 0.257 0.000 2.660 149 G HA2 0.021 3.981 3.960 -0.001 0.000 0.247 149 G HA3 0.021 3.981 3.960 -0.001 0.000 0.247 149 G C -0.706 174.251 174.900 0.094 0.000 1.328 149 G CA -0.470 44.764 45.100 0.223 0.000 0.884 149 G HN 1.200 nan 8.290 nan 0.000 0.531 150 T N -2.604 111.867 114.554 -0.138 0.000 2.883 150 T HA 0.761 5.110 4.350 -0.001 0.000 0.296 150 T C -1.807 172.486 174.700 -0.678 0.000 1.117 150 T CA -0.752 61.077 62.100 -0.451 0.000 1.006 150 T CB 2.442 71.212 68.868 -0.164 0.000 1.191 150 T HN 0.371 nan 8.240 nan 0.000 0.508 151 P HA -0.094 nan 4.420 nan 0.000 0.216 151 P C 1.562 178.837 177.300 -0.042 0.000 1.157 151 P CA 0.916 63.800 63.100 -0.360 0.000 0.880 151 P CB -0.255 31.362 31.700 -0.138 0.000 0.791 152 I N -0.440 120.109 120.570 -0.035 0.000 2.130 152 I HA -0.337 3.832 4.170 -0.001 0.000 0.241 152 I C 2.151 178.302 176.117 0.057 0.000 1.023 152 I CA 1.911 63.234 61.300 0.038 0.000 1.293 152 I CB -1.283 36.723 38.000 0.010 0.000 1.001 152 I HN 0.050 nan 8.210 nan 0.000 0.407 153 Q N -1.166 118.632 119.800 -0.003 0.000 2.541 153 Q HA -0.060 4.280 4.340 -0.001 0.000 0.215 153 Q C 1.160 176.979 176.000 -0.302 0.000 0.977 153 Q CA 0.818 56.541 55.803 -0.134 0.000 0.934 153 Q CB -0.013 28.586 28.738 -0.232 0.000 0.988 153 Q HN 0.516 nan 8.270 nan 0.000 0.521 154 F N -1.825 118.111 119.950 -0.023 0.000 2.784 154 F HA 0.327 4.854 4.527 -0.000 0.000 0.323 154 F C 1.861 177.669 175.800 0.014 0.000 1.085 154 F CA -0.005 57.998 58.000 0.006 0.000 1.196 154 F CB 0.144 39.163 39.000 0.033 0.000 1.053 154 F HN -0.015 nan 8.300 nan 0.000 0.578 155 A N 0.602 123.533 122.820 0.186 0.000 1.997 155 A HA -0.322 3.997 4.320 -0.001 0.000 0.221 155 A C 2.068 179.661 177.584 0.014 0.000 1.172 155 A CA 2.425 54.584 52.037 0.203 0.000 0.645 155 A CB -0.645 18.556 19.000 0.336 0.000 0.813 155 A HN 0.403 nan 8.150 nan 0.000 0.454 156 E N 0.818 120.813 120.200 -0.341 0.000 2.110 156 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 156 E C 1.376 177.987 176.600 0.018 0.000 0.988 156 E CA 1.708 57.819 56.400 -0.481 0.000 0.804 156 E CB -0.392 29.131 29.700 -0.295 0.000 0.745 156 E HN 0.547 nan 8.360 nan 0.000 0.458 157 N N 0.237 118.976 118.700 0.065 0.000 2.550 157 N HA -0.006 4.733 4.740 -0.001 0.000 0.186 157 N C -0.127 175.410 175.510 0.045 0.000 1.110 157 N CA 0.292 53.396 53.050 0.089 0.000 0.912 157 N CB -0.168 38.407 38.487 0.147 0.000 0.968 157 N HN 0.265 nan 8.380 nan 0.000 0.448 158 L N 1.092 122.320 121.223 0.009 0.000 2.490 158 L HA 0.047 4.387 4.340 -0.001 0.000 0.274 158 L C 0.700 177.443 176.870 -0.212 0.000 1.201 158 L CA 0.070 54.748 54.840 -0.269 0.000 0.869 158 L CB 0.361 42.034 42.059 -0.643 0.000 1.123 158 L HN 0.127 nan 8.230 nan 0.000 0.484 159 S N 1.458 116.914 115.700 -0.406 0.000 2.599 159 S HA 0.724 5.194 4.470 -0.001 0.000 0.294 159 S C -1.366 172.904 174.600 -0.551 0.000 1.094 159 S CA -0.880 57.190 58.200 -0.217 0.000 0.931 159 S CB 1.712 64.875 63.200 -0.062 0.000 1.093 159 S HN 0.460 nan 8.310 nan 0.000 0.488 160 W N 0.386 121.665 121.300 -0.034 0.000 2.882 160 W HA 0.820 5.480 4.660 -0.001 0.000 0.345 160 W C -0.141 176.366 176.519 -0.019 0.000 1.125 160 W CA -0.604 56.713 57.345 -0.047 0.000 1.167 160 W CB 1.878 31.308 29.460 -0.049 0.000 1.431 160 W HN 0.902 nan 8.180 nan 0.000 0.543 161 K N 0.627 121.143 120.400 0.193 0.000 2.598 161 K HA 0.570 4.889 4.320 -0.001 0.000 0.271 161 K C -2.128 174.511 176.600 0.064 0.000 0.947 161 K CA -0.592 55.752 56.287 0.096 0.000 0.854 161 K CB 1.877 34.395 32.500 0.031 0.000 1.401 161 K HN 0.307 nan 8.250 nan 0.000 0.415 162 V N 2.306 122.255 119.914 0.060 0.000 2.555 162 V HA 0.574 4.694 4.120 -0.001 0.000 0.302 162 V C -0.980 175.133 176.094 0.032 0.000 1.038 162 V CA -0.638 61.689 62.300 0.044 0.000 0.887 162 V CB 1.807 33.683 31.823 0.088 0.000 0.991 162 V HN 0.756 nan 8.190 nan 0.000 0.434 163 D N 2.133 122.542 120.400 0.015 0.000 2.927 163 D HA 0.470 5.110 4.640 -0.001 0.000 0.219 163 D C 0.717 177.014 176.300 -0.004 0.000 1.248 163 D CA 0.358 54.359 54.000 0.001 0.000 0.861 163 D CB 2.058 42.846 40.800 -0.020 0.000 1.677 163 D HN 0.890 nan 8.370 nan 0.000 0.511 164 G N 1.502 110.301 108.800 -0.002 0.000 2.449 164 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.304 164 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.304 164 G C 1.037 175.938 174.900 0.002 0.000 0.962 164 G CA 1.258 46.355 45.100 -0.005 0.000 0.943 164 G HN 1.389 nan 8.290 nan 0.000 0.514 165 G N -1.683 107.130 108.800 0.021 0.000 2.221 165 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.265 165 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.265 165 G C 0.187 175.109 174.900 0.035 0.000 1.041 165 G CA 1.061 46.185 45.100 0.040 0.000 0.807 165 G HN 0.988 nan 8.290 nan 0.000 0.502 166 K N -0.867 119.542 120.400 0.015 0.000 2.316 166 K HA 0.640 4.959 4.320 -0.001 0.000 0.251 166 K C -0.510 176.096 176.600 0.010 0.000 0.934 166 K CA -1.187 55.105 56.287 0.007 0.000 0.802 166 K CB 2.337 34.810 32.500 -0.044 0.000 1.171 166 K HN 0.121 nan 8.250 nan 0.000 0.426 167 L N 4.108 125.354 121.223 0.038 0.000 2.276 167 L HA 0.417 4.757 4.340 -0.001 0.000 0.286 167 L C -1.008 175.971 176.870 0.183 0.000 1.061 167 L CA 0.050 54.900 54.840 0.017 0.000 0.807 167 L CB 0.387 42.344 42.059 -0.169 0.000 1.177 167 L HN 0.520 nan 8.230 nan 0.000 0.429 168 I N 5.588 126.230 120.570 0.119 0.000 2.362 168 I HA 0.535 4.705 4.170 -0.001 0.000 0.289 168 I C -0.100 175.967 176.117 -0.083 0.000 0.994 168 I CA -0.692 60.627 61.300 0.033 0.000 1.158 168 I CB 1.696 39.664 38.000 -0.053 0.000 1.315 168 I HN 0.786 nan 8.210 nan 0.000 0.451 169 A N 5.244 127.931 122.820 -0.221 0.000 2.260 169 A HA 0.550 4.870 4.320 -0.001 0.000 0.314 169 A C -0.390 176.925 177.584 -0.449 0.000 1.257 169 A CA -0.455 51.134 52.037 -0.747 0.000 0.871 169 A CB 0.874 19.338 19.000 -0.893 0.000 1.166 169 A HN 0.710 nan 8.150 nan 0.000 0.522 170 E N 2.418 122.325 120.200 -0.488 0.000 2.197 170 E HA 0.358 4.707 4.350 -0.001 0.000 0.281 170 E C -0.720 175.702 176.600 -0.297 0.000 0.995 170 E CA -0.307 55.916 56.400 -0.294 0.000 0.808 170 E CB 0.798 30.368 29.700 -0.217 0.000 1.093 170 E HN 0.491 nan 8.360 nan 0.000 0.394 171 N N 5.825 124.408 118.700 -0.196 0.000 2.524 171 N HA 0.322 5.062 4.740 -0.001 0.000 0.261 171 N C -2.267 173.180 175.510 -0.105 0.000 0.998 171 N CA -2.388 50.569 53.050 -0.155 0.000 0.915 171 N CB 1.701 40.106 38.487 -0.137 0.000 1.187 171 N HN 0.336 nan 8.380 nan 0.000 0.507 172 P HA 0.044 nan 4.420 nan 0.000 0.249 172 P C -0.069 177.213 177.300 -0.031 0.000 1.229 172 P CA 0.182 63.261 63.100 -0.035 0.000 0.788 172 P CB 0.094 31.797 31.700 0.005 0.000 1.072 173 S N 0.463 116.131 115.700 -0.055 0.000 2.654 173 S HA 0.421 4.890 4.470 -0.001 0.000 0.283 173 S C -1.734 172.723 174.600 -0.238 0.000 1.180 173 S CA -1.540 56.566 58.200 -0.156 0.000 1.021 173 S CB 1.257 64.356 63.200 -0.168 0.000 1.018 173 S HN -0.143 nan 8.310 nan 0.000 0.532 174 P HA 0.160 nan 4.420 nan 0.000 0.242 174 P C -0.530 176.428 177.300 -0.569 0.000 1.197 174 P CA 0.433 63.254 63.100 -0.464 0.000 0.765 174 P CB -0.275 31.075 31.700 -0.584 0.000 0.936 175 F N -1.395 118.382 119.950 -0.288 0.000 2.523 175 F HA 0.393 4.919 4.527 -0.001 0.000 0.329 175 F C 0.836 176.571 175.800 -0.108 0.000 1.061 175 F CA -1.254 56.658 58.000 -0.147 0.000 0.967 175 F CB 0.590 39.509 39.000 -0.134 0.000 1.218 175 F HN -0.295 nan 8.300 nan 0.000 0.480 176 Y N 2.224 122.559 120.300 0.059 0.000 2.359 176 Y HA 0.217 4.767 4.550 -0.001 0.000 0.330 176 Y C 0.356 176.286 175.900 0.050 0.000 1.143 176 Y CA -0.283 57.804 58.100 -0.021 0.000 1.318 176 Y CB 0.532 38.888 38.460 -0.173 0.000 1.234 176 Y HN 0.178 nan 8.280 nan 0.000 0.522 177 M N 3.907 123.609 119.600 0.170 0.000 2.152 177 M HA 0.179 4.658 4.480 -0.001 0.000 0.354 177 M C -0.779 175.641 176.300 0.199 0.000 1.173 177 M CA -0.224 55.176 55.300 0.167 0.000 1.110 177 M CB -0.258 32.413 32.600 0.117 0.000 1.366 177 M HN 0.601 nan 8.290 nan 0.000 0.415 178 N N 3.389 122.195 118.700 0.176 0.000 2.466 178 N HA 0.271 5.010 4.740 -0.001 0.000 0.263 178 N C -0.406 175.204 175.510 0.167 0.000 1.178 178 N CA -0.033 53.111 53.050 0.156 0.000 0.983 178 N CB 0.480 39.016 38.487 0.081 0.000 1.331 178 N HN 0.567 nan 8.380 nan 0.000 0.500 179 I N 0.776 121.463 120.570 0.196 0.000 2.496 179 I HA 0.068 4.238 4.170 -0.001 0.000 0.285 179 I C 1.437 177.662 176.117 0.179 0.000 1.080 179 I CA 0.197 61.632 61.300 0.224 0.000 1.404 179 I CB 1.069 39.226 38.000 0.262 0.000 1.403 179 I HN 0.618 nan 8.210 nan 0.000 0.539 180 G N 5.272 114.176 108.800 0.174 0.000 2.944 180 G HA2 0.116 4.075 3.960 -0.001 0.000 0.223 180 G HA3 0.116 4.075 3.960 -0.001 0.000 0.223 180 G C 0.226 175.196 174.900 0.117 0.000 1.071 180 G CA 0.022 45.200 45.100 0.129 0.000 0.806 180 G HN 0.578 nan 8.290 nan 0.000 0.538 181 E N 0.223 120.509 120.200 0.143 0.000 2.281 181 E HA 0.469 4.818 4.350 -0.001 0.000 0.266 181 E C -2.132 174.546 176.600 0.131 0.000 0.893 181 E CA -0.604 55.863 56.400 0.111 0.000 0.798 181 E CB 2.282 32.034 29.700 0.087 0.000 1.245 181 E HN 0.038 nan 8.360 nan 0.000 0.410 182 L N 3.645 124.911 121.223 0.071 0.000 2.438 182 L HA 0.541 4.880 4.340 -0.001 0.000 0.270 182 L C -1.008 175.858 176.870 -0.007 0.000 0.972 182 L CA -0.187 54.664 54.840 0.019 0.000 0.831 182 L CB 1.966 43.970 42.059 -0.091 0.000 1.273 182 L HN 0.555 nan 8.230 nan 0.000 0.405 183 T N 1.288 115.837 114.554 -0.008 0.000 2.893 183 T HA 0.636 4.985 4.350 -0.001 0.000 0.293 183 T C -1.084 173.651 174.700 0.059 0.000 1.027 183 T CA -0.482 61.626 62.100 0.014 0.000 0.988 183 T CB 1.424 70.296 68.868 0.006 0.000 1.043 183 T HN 0.330 nan 8.240 nan 0.000 0.461 184 F N 2.583 122.464 119.950 -0.114 0.000 2.434 184 F HA 0.611 5.137 4.527 -0.001 0.000 0.355 184 F C 0.803 176.565 175.800 -0.063 0.000 1.115 184 F CA -0.653 57.279 58.000 -0.113 0.000 1.010 184 F CB 0.584 39.519 39.000 -0.108 0.000 1.234 184 F HN 1.284 nan 8.300 nan 0.000 0.439 185 G N 4.195 112.807 108.800 -0.313 0.000 2.367 185 G HA2 0.132 4.091 3.960 -0.001 0.000 0.295 185 G HA3 0.132 4.091 3.960 -0.001 0.000 0.295 185 G C 1.140 175.941 174.900 -0.166 0.000 1.019 185 G CA 0.649 45.562 45.100 -0.312 0.000 1.224 185 G HN 2.167 nan 8.290 nan 0.000 0.510 186 G N -0.161 108.582 108.800 -0.095 0.000 2.451 186 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.253 186 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.253 186 G C 0.772 175.651 174.900 -0.035 0.000 1.033 186 G CA 1.275 46.340 45.100 -0.058 0.000 0.633 186 G HN 1.051 nan 8.290 nan 0.000 0.537 187 K N 1.609 121.988 120.400 -0.035 0.000 2.349 187 K HA 0.384 4.704 4.320 -0.001 0.000 0.288 187 K C 0.571 177.189 176.600 0.030 0.000 1.058 187 K CA 0.265 56.553 56.287 0.002 0.000 0.953 187 K CB 1.419 33.926 32.500 0.012 0.000 0.997 187 K HN 0.352 nan 8.250 nan 0.000 0.477 188 S N 4.510 120.225 115.700 0.026 0.000 2.533 188 S HA 0.173 4.643 4.470 -0.001 0.000 0.282 188 S C 0.200 174.826 174.600 0.044 0.000 1.304 188 S CA -0.649 57.569 58.200 0.031 0.000 1.063 188 S CB 0.125 63.342 63.200 0.028 0.000 0.881 188 S HN 0.322 nan 8.310 nan 0.000 0.493 189 I N 5.704 126.293 120.570 0.031 0.000 2.441 189 I HA 0.382 4.552 4.170 -0.001 0.000 0.295 189 I C -2.250 173.906 176.117 0.066 0.000 0.994 189 I CA -2.899 58.425 61.300 0.040 0.000 1.144 189 I CB 0.776 38.757 38.000 -0.030 0.000 1.314 189 I HN 0.466 nan 8.210 nan 0.000 0.445 190 P HA -0.018 nan 4.420 nan 0.000 0.250 190 P C 0.313 177.768 177.300 0.257 0.000 1.161 190 P CA 0.258 63.460 63.100 0.170 0.000 0.863 190 P CB -0.095 31.717 31.700 0.187 0.000 0.827 191 S N 3.505 119.325 115.700 0.201 0.000 2.549 191 S HA 0.000 4.470 4.470 -0.001 0.000 0.278 191 S C 0.034 174.861 174.600 0.377 0.000 1.344 191 S CA 0.262 58.617 58.200 0.258 0.000 1.025 191 S CB 0.439 63.738 63.200 0.164 0.000 0.851 191 S HN 0.613 nan 8.310 nan 0.000 0.530 192 H N 0.289 119.528 119.070 0.282 0.000 2.928 192 H HA 0.375 4.930 4.556 -0.001 0.000 0.285 192 H C -1.390 173.870 175.328 -0.114 0.000 1.438 192 H CA -0.667 55.309 56.048 -0.120 0.000 1.176 192 H CB 1.141 30.538 29.762 -0.608 0.000 1.864 192 H HN 0.825 nan 8.280 nan 0.000 0.567 193 Y N 0.450 120.453 120.300 -0.495 0.000 2.432 193 Y HA 0.569 5.119 4.550 -0.001 0.000 0.322 193 Y C -0.435 175.407 175.900 -0.097 0.000 1.246 193 Y CA -1.339 56.658 58.100 -0.170 0.000 1.268 193 Y CB 0.649 39.026 38.460 -0.139 0.000 1.276 193 Y HN 0.190 nan 8.280 nan 0.000 0.499 194 I N 3.124 123.862 120.570 0.279 0.000 2.382 194 I HA 0.310 4.480 4.170 -0.001 0.000 0.285 194 I C -2.776 173.375 176.117 0.057 0.000 1.007 194 I CA -2.617 58.785 61.300 0.169 0.000 1.142 194 I CB 1.069 39.100 38.000 0.053 0.000 1.289 194 I HN 0.454 nan 8.210 nan 0.000 0.453 195 P HA 0.181 nan 4.420 nan 0.000 0.269 195 P C -2.614 174.435 177.300 -0.418 0.000 1.209 195 P CA -1.139 61.685 63.100 -0.459 0.000 0.776 195 P CB -0.106 31.531 31.700 -0.105 0.000 0.876 196 P HA 0.037 nan 4.420 nan 0.000 0.271 196 P C -0.146 177.014 177.300 -0.233 0.000 1.218 196 P CA -0.056 62.831 63.100 -0.354 0.000 0.780 196 P CB 0.275 31.746 31.700 -0.381 0.000 0.901 197 K N -1.080 119.219 120.400 -0.168 0.000 3.078 197 K HA -0.146 4.174 4.320 -0.001 0.000 0.261 197 K C 0.391 176.930 176.600 -0.101 0.000 0.947 197 K CA 0.702 56.919 56.287 -0.118 0.000 0.702 197 K CB -1.615 30.821 32.500 -0.106 0.000 1.318 197 K HN 0.622 nan 8.250 nan 0.000 0.473 198 S N -1.345 114.292 115.700 -0.104 0.000 2.757 198 S HA 0.631 5.100 4.470 -0.001 0.000 0.285 198 S C -0.981 173.578 174.600 -0.068 0.000 1.196 198 S CA -0.027 58.129 58.200 -0.073 0.000 0.856 198 S CB 1.962 65.129 63.200 -0.055 0.000 1.212 198 S HN 0.348 nan 8.310 nan 0.000 0.516 199 T N -1.128 113.406 114.554 -0.035 0.000 2.864 199 T HA 0.727 5.077 4.350 -0.001 0.000 0.289 199 T C -1.587 173.155 174.700 0.069 0.000 1.082 199 T CA -0.650 61.424 62.100 -0.043 0.000 1.009 199 T CB 1.631 70.440 68.868 -0.099 0.000 1.234 199 T HN 0.725 nan 8.240 nan 0.000 0.526 200 W N 0.371 121.543 121.300 -0.212 0.000 3.138 200 W HA 0.626 5.285 4.660 -0.001 0.000 0.331 200 W C -1.698 174.610 176.519 -0.351 0.000 1.166 200 W CA -1.147 56.012 57.345 -0.310 0.000 1.212 200 W CB 2.159 31.388 29.460 -0.384 0.000 1.399 200 W HN 1.074 nan 8.180 nan 0.000 0.514 201 A N 5.281 127.384 122.820 -1.195 0.000 2.256 201 A HA 0.622 4.941 4.320 -0.001 0.000 0.317 201 A C -1.592 175.570 177.584 -0.704 0.000 1.318 201 A CA -0.387 51.215 52.037 -0.725 0.000 0.894 201 A CB -0.017 18.630 19.000 -0.589 0.000 1.165 201 A HN 0.423 nan 8.150 nan 0.000 0.525 202 F N 1.560 121.450 119.950 -0.101 0.000 2.404 202 F HA 0.273 4.800 4.527 -0.000 0.000 0.345 202 F C 0.608 176.401 175.800 -0.013 0.000 1.110 202 F CA -0.178 57.844 58.000 0.036 0.000 1.130 202 F CB 1.057 40.148 39.000 0.153 0.000 1.129 202 F HN 0.512 nan 8.300 nan 0.000 0.500 203 D N 2.498 123.003 120.400 0.175 0.000 2.378 203 D HA 0.270 4.909 4.640 -0.001 0.000 0.238 203 D C -0.154 176.233 176.300 0.145 0.000 1.180 203 D CA 0.306 54.373 54.000 0.113 0.000 0.895 203 D CB 0.719 41.572 40.800 0.088 0.000 1.192 203 D HN 0.298 nan 8.370 nan 0.000 0.438 204 L N 1.675 122.965 121.223 0.112 0.000 2.322 204 L HA 0.539 4.878 4.340 -0.001 0.000 0.269 204 L C -1.710 175.225 176.870 0.108 0.000 1.012 204 L CA -1.470 53.450 54.840 0.133 0.000 0.815 204 L CB 1.359 43.509 42.059 0.152 0.000 1.295 204 L HN 0.406 nan 8.230 nan 0.000 0.438 213 N N 0.491 119.154 118.700 -0.061 0.000 2.260 213 N HA 0.534 5.273 4.740 -0.001 0.000 0.293 213 N C -1.778 173.831 175.510 0.165 0.000 1.058 213 N CA -0.481 52.601 53.050 0.053 0.000 0.824 213 N CB 2.733 41.205 38.487 -0.025 0.000 1.551 213 N HN 0.272 nan 8.380 nan 0.000 0.475 214 V N 1.180 121.169 119.914 0.125 0.000 2.540 214 V HA 0.700 4.820 4.120 -0.001 0.000 0.302 214 V C -0.350 175.741 176.094 -0.005 0.000 1.035 214 V CA -0.722 61.569 62.300 -0.015 0.000 0.873 214 V CB 1.449 32.979 31.823 -0.488 0.000 0.992 214 V HN 0.657 nan 8.190 nan 0.000 0.428 215 S N 3.568 119.266 115.700 -0.003 0.000 2.538 215 S HA 0.874 5.343 4.470 -0.001 0.000 0.288 215 S C -1.601 173.082 174.600 0.139 0.000 1.108 215 S CA -0.571 57.636 58.200 0.012 0.000 0.971 215 S CB 1.320 64.494 63.200 -0.043 0.000 1.041 215 S HN 0.911 nan 8.310 nan 0.000 0.483 216 W N 2.961 124.263 121.300 0.004 0.000 3.137 216 W HA 0.798 5.457 4.660 -0.001 0.000 0.324 216 W C -1.745 174.865 176.519 0.151 0.000 1.253 216 W CA -0.983 56.403 57.345 0.068 0.000 1.183 216 W CB 0.660 30.197 29.460 0.127 0.000 1.424 216 W HN 0.575 nan 8.180 nan 0.000 0.566 217 R N 3.066 123.760 120.500 0.324 0.000 2.673 217 R HA 0.623 4.963 4.340 -0.001 0.000 0.281 217 R C 0.021 176.535 176.300 0.356 0.000 0.991 217 R CA -0.953 55.300 56.100 0.255 0.000 0.896 217 R CB 2.552 32.917 30.300 0.108 0.000 1.201 217 R HN 0.705 nan 8.270 nan 0.000 0.457 218 I N -0.769 120.014 120.570 0.354 0.000 3.223 218 I HA 0.513 4.682 4.170 -0.001 0.000 0.317 218 I C -0.289 175.930 176.117 0.169 0.000 1.050 218 I CA -0.857 60.605 61.300 0.270 0.000 1.069 218 I CB 0.849 39.011 38.000 0.271 0.000 1.406 218 I HN 0.431 nan 8.210 nan 0.000 0.596 219 I N 2.894 123.542 120.570 0.131 0.000 2.331 219 I HA 0.229 4.398 4.170 -0.001 0.000 0.292 219 I C -0.207 175.949 176.117 0.066 0.000 0.998 219 I CA -0.508 60.844 61.300 0.086 0.000 1.267 219 I CB 1.023 39.065 38.000 0.070 0.000 1.386 219 I HN 0.738 nan 8.210 nan 0.000 0.476 220 N N 3.939 122.670 118.700 0.051 0.000 2.495 220 N HA 0.160 4.900 4.740 -0.001 0.000 0.294 220 N C 0.289 175.809 175.510 0.017 0.000 1.276 220 N CA -0.432 52.638 53.050 0.032 0.000 0.973 220 N CB 0.494 38.998 38.487 0.029 0.000 1.143 220 N HN 0.355 nan 8.380 nan 0.000 0.589 221 D N -1.207 119.197 120.400 0.007 0.000 2.194 221 D HA -0.083 4.557 4.640 -0.001 0.000 0.204 221 D C 1.032 177.334 176.300 0.003 0.000 0.964 221 D CA 1.132 55.133 54.000 0.001 0.000 0.846 221 D CB -0.237 40.561 40.800 -0.003 0.000 0.962 221 D HN 0.527 nan 8.370 nan 0.000 0.490 222 Q N -0.056 119.746 119.800 0.005 0.000 2.591 222 Q HA 0.166 4.505 4.340 -0.001 0.000 0.219 222 Q C 1.389 177.394 176.000 0.008 0.000 0.981 222 Q CA 0.749 56.555 55.803 0.005 0.000 0.945 222 Q CB -0.470 28.270 28.738 0.004 0.000 0.985 222 Q HN 0.326 nan 8.270 nan 0.000 0.542 223 G N -1.317 107.490 108.800 0.011 0.000 2.175 223 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.265 223 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.265 223 G C 0.489 175.402 174.900 0.021 0.000 0.979 223 G CA 0.091 45.200 45.100 0.015 0.000 0.663 223 G HN 0.655 nan 8.290 nan 0.000 0.533 224 G N -1.159 107.652 108.800 0.020 0.000 2.532 224 G HA2 0.673 4.633 3.960 -0.001 0.000 0.291 224 G HA3 0.673 4.633 3.960 -0.001 0.000 0.291 224 G C -0.035 174.883 174.900 0.031 0.000 1.349 224 G CA -1.007 44.105 45.100 0.021 0.000 1.038 224 G HN 0.581 nan 8.290 nan 0.000 0.518 225 L N 0.189 121.430 121.223 0.029 0.000 2.325 225 L HA 0.298 4.638 4.340 -0.001 0.000 0.279 225 L C 0.253 177.140 176.870 0.028 0.000 1.054 225 L CA -0.775 54.089 54.840 0.040 0.000 0.804 225 L CB 1.547 43.627 42.059 0.036 0.000 1.200 225 L HN 0.456 nan 8.230 nan 0.000 0.436 226 D N 1.166 121.596 120.400 0.049 0.000 2.380 226 D HA 0.125 4.764 4.640 -0.001 0.000 0.254 226 D C 0.038 176.321 176.300 -0.030 0.000 1.288 226 D CA -0.321 53.702 54.000 0.038 0.000 1.008 226 D CB 0.673 41.543 40.800 0.116 0.000 1.099 226 D HN 0.399 nan 8.370 nan 0.000 0.537 227 R N -0.024 120.414 120.500 -0.103 0.000 2.738 227 R HA 0.336 4.676 4.340 -0.001 0.000 0.268 227 R C -0.170 175.908 176.300 -0.370 0.000 1.062 227 R CA -0.694 55.253 56.100 -0.255 0.000 1.158 227 R CB 0.082 30.159 30.300 -0.371 0.000 1.046 227 R HN 0.274 nan 8.270 nan 0.000 0.493 228 L N 1.846 122.841 121.223 -0.380 0.000 2.397 228 L HA 0.266 4.606 4.340 -0.001 0.000 0.271 228 L C -1.148 175.321 176.870 -0.670 0.000 1.148 228 L CA 0.200 54.805 54.840 -0.392 0.000 0.825 228 L CB 0.299 42.207 42.059 -0.251 0.000 1.117 228 L HN 0.535 nan 8.230 nan 0.000 0.456 229 Y N 2.502 122.426 120.300 -0.626 0.000 2.499 229 Y HA 0.602 5.152 4.550 -0.001 0.000 0.347 229 Y C 0.097 175.526 175.900 -0.786 0.000 0.987 229 Y CA -0.513 57.120 58.100 -0.777 0.000 1.044 229 Y CB 2.341 40.040 38.460 -1.269 0.000 1.245 229 Y HN 0.550 nan 8.280 nan 0.000 0.461 230 S N 1.957 117.491 115.700 -0.277 0.000 2.599 230 S HA 0.794 5.263 4.470 -0.001 0.000 0.287 230 S C -1.382 173.246 174.600 0.047 0.000 1.105 230 S CA -0.709 57.414 58.200 -0.127 0.000 0.899 230 S CB 1.341 64.496 63.200 -0.075 0.000 1.100 230 S HN 0.629 nan 8.310 nan 0.000 0.482 231 K N 1.273 121.765 120.400 0.154 0.000 2.587 231 K HA 0.370 4.690 4.320 -0.001 0.000 0.276 231 K C -1.393 175.316 176.600 0.183 0.000 0.956 231 K CA -0.810 55.613 56.287 0.227 0.000 0.857 231 K CB 1.244 33.999 32.500 0.426 0.000 1.431 231 K HN 0.535 nan 8.250 nan 0.000 0.420 232 N N 0.000 118.803 118.700 0.172 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 232 N CA 0.000 53.146 53.050 0.160 0.000 0.885 232 N CB 0.000 38.557 38.487 0.117 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667