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 1fuj_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGHEAQPH SRPYMASLQM RXGSHFcGGT LIHPSFVLTA AHcLRDILVN DATA SEQUENCE VVLGAHNVRT QEPTQQHFSV AQVFLXNNYD AENKLNDILL IQLSSPANLS DATA SEQUENCE ASVATVQLPQ QDQPVPHGTQ cLAMGWGRVG AHDXPPAQVL QELNVTVVTF DATA SEQUENCE FXcXXXXXXX XRPHNIcTFV RKAGICFGDS GGPLIcDXXX XGIIQGIDSF DATA SEQUENCE VIWGATRLFP DFFTRVALYV DWIRSTLR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.082 176.117 -0.058 0.000 1.063 16 I CA 0.000 61.264 61.300 -0.061 0.000 1.566 16 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 17 V N 4.758 124.643 119.914 -0.048 0.000 2.481 17 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 17 V C 1.278 177.347 176.094 -0.041 0.000 1.042 17 V CA 0.593 62.871 62.300 -0.037 0.000 0.928 17 V CB 1.303 33.115 31.823 -0.019 0.000 0.986 17 V HN 1.122 nan 8.190 nan 0.000 0.462 18 G N 3.613 112.395 108.800 -0.030 0.000 2.180 18 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.263 18 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.263 18 G C 0.594 175.470 174.900 -0.040 0.000 0.989 18 G CA 0.458 45.545 45.100 -0.023 0.000 0.692 18 G HN 1.287 nan 8.290 nan 0.000 0.526 19 G N -0.721 108.028 108.800 -0.085 0.000 2.509 19 G HA2 0.693 4.653 3.960 -0.000 0.000 0.269 19 G HA3 0.693 4.653 3.960 -0.000 0.000 0.269 19 G C -0.051 174.762 174.900 -0.145 0.000 1.416 19 G CA -0.063 44.923 45.100 -0.189 0.000 1.052 19 G HN 1.160 nan 8.290 nan 0.000 0.542 20 H N -1.920 117.120 119.070 -0.050 0.000 2.977 20 H HA 0.460 5.016 4.556 0.000 0.000 0.350 20 H C -0.959 174.339 175.328 -0.050 0.000 1.238 20 H CA -0.738 55.285 56.048 -0.042 0.000 1.124 20 H CB 1.458 31.203 29.762 -0.029 0.000 1.866 20 H HN 0.522 nan 8.280 nan 0.000 0.550 21 E N 1.225 121.515 120.200 0.150 0.000 2.417 21 E HA 0.332 4.682 4.350 -0.000 0.000 0.261 21 E C -0.220 176.466 176.600 0.144 0.000 1.000 21 E CA -0.323 56.134 56.400 0.095 0.000 0.919 21 E CB 0.511 30.279 29.700 0.112 0.000 0.955 21 E HN 0.628 nan 8.360 nan 0.000 0.455 22 A N 4.277 127.148 122.820 0.085 0.000 2.346 22 A HA 0.123 4.443 4.320 -0.000 0.000 0.252 22 A C -0.026 177.616 177.584 0.096 0.000 1.089 22 A CA -0.453 51.626 52.037 0.070 0.000 0.797 22 A CB 0.631 19.615 19.000 -0.027 0.000 1.047 22 A HN 0.724 nan 8.150 nan 0.000 0.494 23 Q N 0.396 120.199 119.800 0.006 0.000 2.332 23 Q HA 0.336 4.676 4.340 -0.000 0.000 0.263 23 Q C -2.404 173.483 176.000 -0.189 0.000 0.979 23 Q CA -1.496 54.261 55.803 -0.077 0.000 0.885 23 Q CB 0.380 29.087 28.738 -0.050 0.000 1.218 23 Q HN 0.356 nan 8.270 nan 0.000 0.405 24 P HA -0.063 nan 4.420 nan 0.000 0.262 24 P C -0.955 176.131 177.300 -0.356 0.000 1.199 24 P CA 0.737 63.356 63.100 -0.801 0.000 0.763 24 P CB 0.360 31.624 31.700 -0.726 0.000 0.790 25 H N 0.475 119.523 119.070 -0.038 0.000 3.211 25 H HA -0.156 4.400 4.556 0.000 0.000 0.240 25 H C 1.167 176.454 175.328 -0.068 0.000 1.148 25 H CA 1.261 57.292 56.048 -0.028 0.000 1.160 25 H CB -2.116 27.630 29.762 -0.027 0.000 1.232 25 H HN 0.534 nan 8.280 nan 0.000 0.321 26 S N 0.784 116.461 115.700 -0.040 0.000 2.474 26 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 26 S C 1.092 175.628 174.600 -0.106 0.000 0.997 26 S CA 0.558 58.731 58.200 -0.045 0.000 0.949 26 S CB 0.115 63.294 63.200 -0.034 0.000 0.766 26 S HN 0.471 nan 8.310 nan 0.000 0.517 27 R N 1.141 121.511 120.500 -0.217 0.000 2.585 27 R HA 0.303 4.643 4.340 -0.000 0.000 0.278 27 R C -2.828 173.054 176.300 -0.698 0.000 1.663 27 R CA -1.581 54.176 56.100 -0.572 0.000 1.592 27 R CB 0.229 30.220 30.300 -0.516 0.000 1.200 27 R HN 0.207 nan 8.270 nan 0.000 0.611 28 P HA -0.104 nan 4.420 nan 0.000 0.239 28 P C 0.108 177.296 177.300 -0.187 0.000 1.184 28 P CA 0.645 63.624 63.100 -0.202 0.000 0.760 28 P CB -0.065 31.604 31.700 -0.053 0.000 0.884 29 Y N -3.925 116.419 120.300 0.073 0.000 2.457 29 Y HA 0.414 4.964 4.550 -0.000 0.000 0.263 29 Y C 1.020 176.971 175.900 0.086 0.000 1.164 29 Y CA -1.238 56.900 58.100 0.064 0.000 1.274 29 Y CB -0.894 37.592 38.460 0.044 0.000 1.097 29 Y HN -0.243 nan 8.280 nan 0.000 0.523 30 M N 2.452 122.079 119.600 0.045 0.000 2.227 30 M HA 0.431 4.911 4.480 -0.000 0.000 0.349 30 M C -0.150 176.327 176.300 0.294 0.000 1.443 30 M CA -0.902 54.513 55.300 0.191 0.000 1.110 30 M CB 0.015 32.649 32.600 0.056 0.000 1.773 30 M HN 0.398 nan 8.290 nan 0.000 0.463 31 A N 3.467 126.467 122.820 0.300 0.000 2.330 31 A HA 0.652 4.972 4.320 -0.000 0.000 0.327 31 A C -0.255 177.479 177.584 0.250 0.000 1.155 31 A CA -0.590 51.574 52.037 0.212 0.000 0.803 31 A CB 1.104 20.171 19.000 0.111 0.000 1.208 31 A HN 0.681 nan 8.150 nan 0.000 0.477 32 S N 1.534 117.266 115.700 0.053 0.000 2.437 32 S HA 0.602 5.072 4.470 -0.000 0.000 0.305 32 S C -0.980 173.522 174.600 -0.163 0.000 1.109 32 S CA -0.462 57.736 58.200 -0.003 0.000 1.099 32 S CB 0.053 63.075 63.200 -0.297 0.000 1.004 32 S HN 0.516 nan 8.310 nan 0.000 0.475 33 L N 5.158 126.136 121.223 -0.409 0.000 2.272 33 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 33 L C 0.303 176.700 176.870 -0.788 0.000 1.032 33 L CA 0.387 54.856 54.840 -0.618 0.000 0.810 33 L CB 1.296 42.834 42.059 -0.869 0.000 1.205 33 L HN 0.760 nan 8.230 nan 0.000 0.422 34 Q N 1.987 121.636 119.800 -0.252 0.000 2.873 34 Q HA 0.645 4.985 4.340 -0.000 0.000 0.297 34 Q C -0.932 175.252 176.000 0.307 0.000 1.064 34 Q CA -1.032 54.813 55.803 0.071 0.000 0.816 34 Q CB 2.743 31.505 28.738 0.041 0.000 1.481 34 Q HN 0.573 nan 8.270 nan 0.000 0.488 35 M N 0.711 120.462 119.600 0.251 0.000 2.238 35 M HA 0.402 4.882 4.480 -0.000 0.000 0.350 35 M C -0.396 175.963 176.300 0.098 0.000 1.138 35 M CA -0.309 55.090 55.300 0.164 0.000 1.040 35 M CB 1.135 33.786 32.600 0.086 0.000 1.639 35 M HN 0.453 nan 8.290 nan 0.000 0.451 39 S N 0.209 115.948 115.700 0.066 0.000 2.849 39 S HA 0.275 4.745 4.470 -0.000 0.000 0.244 39 S C 0.415 175.115 174.600 0.167 0.000 1.297 39 S CA -0.470 57.796 58.200 0.110 0.000 1.241 39 S CB -0.538 62.722 63.200 0.100 0.000 0.958 39 S HN 0.579 nan 8.310 nan 0.000 0.489 40 H N 1.271 120.354 119.070 0.021 0.000 3.094 40 H HA 0.194 4.750 4.556 -0.000 0.000 0.320 40 H C 0.398 175.798 175.328 0.120 0.000 1.000 40 H CA 0.627 56.658 56.048 -0.029 0.000 1.413 40 H CB 0.163 29.865 29.762 -0.101 0.000 1.405 40 H HN 0.601 nan 8.280 nan 0.000 0.586 41 F N 1.147 120.791 119.950 -0.510 0.000 2.871 41 F HA 0.438 4.965 4.527 0.000 0.000 0.344 41 F C -0.619 174.973 175.800 -0.347 0.000 1.078 41 F CA -0.744 57.085 58.000 -0.285 0.000 1.149 41 F CB -0.097 38.830 39.000 -0.122 0.000 1.087 41 F HN 0.502 nan 8.300 nan 0.000 0.557 42 c N 0.342 118.341 118.600 -1.002 0.000 3.292 42 c HA 0.722 5.292 4.570 -0.000 0.000 0.338 42 c C 0.583 174.462 174.090 -0.353 0.000 1.323 42 c CA -0.541 55.514 56.329 -0.457 0.000 1.232 42 c CB 1.145 43.431 42.510 -0.374 0.000 1.517 42 c HN 0.721 nan 8.230 nan 0.000 0.470 43 G N -0.035 108.792 108.800 0.045 0.000 2.557 43 G HA2 0.821 4.781 3.960 -0.000 0.000 0.302 43 G HA3 0.821 4.781 3.960 -0.000 0.000 0.302 43 G C -0.214 174.733 174.900 0.079 0.000 1.311 43 G CA 0.239 45.467 45.100 0.213 0.000 1.030 43 G HN 1.482 nan 8.290 nan 0.000 0.509 44 G N -2.309 106.571 108.800 0.133 0.000 2.550 44 G HA2 0.560 4.519 3.960 -0.000 0.000 0.293 44 G HA3 0.560 4.519 3.960 -0.000 0.000 0.293 44 G C -1.471 173.518 174.900 0.147 0.000 1.402 44 G CA -0.341 44.816 45.100 0.095 0.000 0.784 44 G HN 0.718 nan 8.290 nan 0.000 0.482 45 T N 0.474 115.106 114.554 0.130 0.000 2.928 45 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 45 T C -0.849 173.933 174.700 0.137 0.000 1.000 45 T CA -0.372 61.825 62.100 0.162 0.000 0.989 45 T CB 1.716 70.647 68.868 0.105 0.000 1.005 45 T HN 0.575 nan 8.240 nan 0.000 0.442 46 L N 4.408 125.733 121.223 0.170 0.000 2.407 46 L HA 0.348 4.688 4.340 -0.000 0.000 0.282 46 L C 0.459 177.401 176.870 0.119 0.000 1.110 46 L CA 0.323 55.237 54.840 0.123 0.000 0.863 46 L CB -0.128 41.990 42.059 0.100 0.000 1.207 46 L HN 0.661 nan 8.230 nan 0.000 0.454 47 I N 3.626 124.265 120.570 0.116 0.000 3.645 47 I HA 0.185 4.355 4.170 -0.000 0.000 0.300 47 I C 0.088 176.297 176.117 0.153 0.000 1.260 47 I CA 0.220 61.578 61.300 0.097 0.000 1.365 47 I CB -0.272 37.763 38.000 0.059 0.000 1.077 47 I HN 0.758 nan 8.210 nan 0.000 0.439 48 H N -1.738 117.375 119.070 0.073 0.000 3.016 48 H HA 0.329 4.885 4.556 -0.000 0.000 0.362 48 H C -2.301 173.066 175.328 0.064 0.000 1.233 48 H CA -1.409 54.693 56.048 0.090 0.000 1.124 48 H CB 1.953 31.828 29.762 0.188 0.000 1.850 48 H HN -0.366 nan 8.280 nan 0.000 0.549 49 P HA -0.096 nan 4.420 nan 0.000 0.218 49 P C 0.341 177.564 177.300 -0.129 0.000 1.148 49 P CA 1.733 64.711 63.100 -0.203 0.000 0.822 49 P CB 0.339 31.887 31.700 -0.253 0.000 0.784 50 S N -2.752 112.978 115.700 0.050 0.000 2.540 50 S HA 0.231 4.701 4.470 -0.000 0.000 0.218 50 S C 0.113 174.529 174.600 -0.308 0.000 0.977 50 S CA -0.023 58.124 58.200 -0.088 0.000 0.918 50 S CB -0.112 63.041 63.200 -0.079 0.000 0.806 50 S HN 0.003 nan 8.310 nan 0.000 0.496 51 F N 1.207 121.202 119.950 0.076 0.000 2.518 51 F HA 0.530 5.056 4.527 -0.000 0.000 0.323 51 F C -0.297 175.506 175.800 0.006 0.000 1.129 51 F CA -0.996 57.020 58.000 0.025 0.000 0.920 51 F CB 1.434 40.423 39.000 -0.017 0.000 1.160 51 F HN -0.254 nan 8.300 nan 0.000 0.440 52 V N 4.588 124.597 119.914 0.159 0.000 2.472 52 V HA 0.410 4.530 4.120 -0.000 0.000 0.290 52 V C -0.664 175.508 176.094 0.131 0.000 1.037 52 V CA -0.738 61.623 62.300 0.101 0.000 0.908 52 V CB 1.867 33.713 31.823 0.038 0.000 0.985 52 V HN 0.536 nan 8.190 nan 0.000 0.454 53 L N 5.018 126.305 121.223 0.107 0.000 2.282 53 L HA 0.788 5.128 4.340 -0.000 0.000 0.288 53 L C -0.022 176.899 176.870 0.084 0.000 1.033 53 L CA 1.022 55.921 54.840 0.098 0.000 0.807 53 L CB 1.653 43.759 42.059 0.080 0.000 1.209 53 L HN 0.843 nan 8.230 nan 0.000 0.423 54 T N 3.021 117.619 114.554 0.073 0.000 2.647 54 T HA 0.810 5.160 4.350 -0.000 0.000 0.295 54 T C -1.317 173.385 174.700 0.003 0.000 1.126 54 T CA -0.081 62.038 62.100 0.032 0.000 1.040 54 T CB 1.217 70.082 68.868 -0.005 0.000 1.472 54 T HN 0.803 nan 8.240 nan 0.000 0.500 55 A N 0.632 123.410 122.820 -0.071 0.000 2.301 55 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 55 A C 1.403 178.839 177.584 -0.246 0.000 1.185 55 A CA 0.225 52.181 52.037 -0.136 0.000 0.830 55 A CB 0.305 19.167 19.000 -0.229 0.000 1.112 55 A HN 1.150 nan 8.150 nan 0.000 0.508 56 A N 1.501 124.145 122.820 -0.293 0.000 2.019 56 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 56 A C 1.759 179.069 177.584 -0.456 0.000 1.164 56 A CA 1.737 53.514 52.037 -0.432 0.000 0.644 56 A CB -0.907 17.675 19.000 -0.697 0.000 0.805 56 A HN 1.076 nan 8.150 nan 0.000 0.449 57 H N -2.169 116.656 119.070 -0.409 0.000 2.524 57 H HA -0.045 4.511 4.556 0.000 0.000 0.282 57 H C 1.878 177.199 175.328 -0.010 0.000 1.016 57 H CA 1.287 57.241 56.048 -0.157 0.000 1.270 57 H CB -0.717 29.038 29.762 -0.012 0.000 1.394 57 H HN 0.409 nan 8.280 nan 0.000 0.568 58 c N 0.822 119.180 118.600 -0.403 0.000 2.440 58 c HA -0.031 4.539 4.570 -0.000 0.000 0.278 58 c C 2.577 176.720 174.090 0.089 0.000 1.295 58 c CA 0.203 56.462 56.329 -0.116 0.000 1.738 58 c CB -0.946 41.491 42.510 -0.123 0.000 1.987 58 c HN 0.406 nan 8.230 nan 0.000 0.492 59 L N 0.356 121.588 121.223 0.015 0.000 2.599 59 L HA 0.191 4.531 4.340 -0.000 0.000 0.230 59 L C 1.011 177.889 176.870 0.014 0.000 1.141 59 L CA 1.024 55.890 54.840 0.043 0.000 0.877 59 L CB -0.835 41.241 42.059 0.029 0.000 1.009 59 L HN 0.156 nan 8.230 nan 0.000 0.447 60 R N -0.521 119.989 120.500 0.016 0.000 2.607 60 R HA 0.334 4.674 4.340 -0.000 0.000 0.261 60 R C 0.446 176.737 176.300 -0.014 0.000 1.051 60 R CA -0.222 55.893 56.100 0.025 0.000 1.110 60 R CB 0.419 30.767 30.300 0.081 0.000 1.158 60 R HN 0.118 nan 8.270 nan 0.000 0.543 61 D N -1.197 119.188 120.400 -0.025 0.000 2.946 61 D HA -0.218 4.422 4.640 -0.000 0.000 0.202 61 D C -0.522 175.714 176.300 -0.107 0.000 1.068 61 D CA 1.621 55.583 54.000 -0.063 0.000 1.011 61 D CB -1.005 39.748 40.800 -0.079 0.000 1.105 61 D HN 0.310 nan 8.370 nan 0.000 0.425 62 I N -2.195 118.317 120.570 -0.097 0.000 3.458 62 I HA 0.465 4.635 4.170 -0.000 0.000 0.316 62 I C 0.525 176.608 176.117 -0.056 0.000 1.202 62 I CA -1.047 60.184 61.300 -0.116 0.000 0.929 62 I CB 1.158 39.024 38.000 -0.224 0.000 1.340 62 I HN -0.079 nan 8.210 nan 0.000 0.481 63 L N -0.737 120.496 121.223 0.017 0.000 4.383 63 L HA -0.133 4.207 4.340 -0.000 0.000 0.402 63 L C -0.366 176.542 176.870 0.062 0.000 0.803 63 L CA -0.185 54.667 54.840 0.021 0.000 2.175 63 L CB -1.535 40.519 42.059 -0.008 0.000 1.434 63 L HN 0.319 nan 8.230 nan 0.000 0.591 64 V N 0.796 120.760 119.914 0.084 0.000 2.649 64 V HA 0.274 4.394 4.120 -0.000 0.000 0.292 64 V C 0.507 176.671 176.094 0.115 0.000 1.055 64 V CA 0.047 62.433 62.300 0.144 0.000 1.023 64 V CB 1.602 33.518 31.823 0.155 0.000 0.992 64 V HN 0.302 nan 8.190 nan 0.000 0.480 65 N N 2.768 121.544 118.700 0.126 0.000 2.504 65 N HA 0.365 5.105 4.740 -0.000 0.000 0.280 65 N C -1.351 174.200 175.510 0.069 0.000 1.052 65 N CA -0.421 52.696 53.050 0.111 0.000 0.887 65 N CB 2.019 40.583 38.487 0.127 0.000 1.323 65 N HN 0.436 nan 8.380 nan 0.000 0.509 66 V N 3.489 123.459 119.914 0.093 0.000 2.408 66 V HA 0.225 4.345 4.120 -0.000 0.000 0.267 66 V C 0.332 176.474 176.094 0.080 0.000 1.047 66 V CA -0.498 61.838 62.300 0.058 0.000 0.937 66 V CB 1.118 32.988 31.823 0.078 0.000 0.999 66 V HN 0.320 nan 8.190 nan 0.000 0.472 67 V N 7.480 127.358 119.914 -0.060 0.000 2.328 67 V HA 0.431 4.551 4.120 -0.000 0.000 0.278 67 V C 0.074 176.099 176.094 -0.115 0.000 1.021 67 V CA -0.254 61.906 62.300 -0.234 0.000 0.838 67 V CB 1.178 32.788 31.823 -0.355 0.000 0.999 67 V HN 0.648 nan 8.190 nan 0.000 0.447 68 L N 3.307 124.524 121.223 -0.010 0.000 2.358 68 L HA 0.756 5.096 4.340 -0.000 0.000 0.268 68 L C 1.323 178.230 176.870 0.062 0.000 1.032 68 L CA -0.428 54.453 54.840 0.067 0.000 0.805 68 L CB 1.040 43.178 42.059 0.132 0.000 1.253 68 L HN 0.778 nan 8.230 nan 0.000 0.452 69 G N 0.736 109.608 108.800 0.119 0.000 2.273 69 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.280 69 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.280 69 G C 0.079 175.127 174.900 0.247 0.000 1.047 69 G CA 0.332 45.537 45.100 0.174 0.000 0.869 69 G HN 0.936 nan 8.290 nan 0.000 0.502 70 A N -1.611 121.324 122.820 0.193 0.000 2.261 70 A HA 0.909 5.229 4.320 -0.000 0.000 0.323 70 A C 0.534 178.282 177.584 0.273 0.000 1.107 70 A CA 0.672 52.805 52.037 0.161 0.000 0.883 70 A CB 1.192 20.112 19.000 -0.133 0.000 1.251 70 A HN 1.064 nan 8.150 nan 0.000 0.502 71 H N -0.602 118.531 119.070 0.104 0.000 1.955 71 H HA 0.216 4.772 4.556 0.000 0.000 0.196 71 H C -0.120 175.385 175.328 0.294 0.000 0.891 71 H CA 0.526 56.644 56.048 0.116 0.000 1.001 71 H CB 0.375 30.021 29.762 -0.193 0.000 1.195 71 H HN 0.528 nan 8.280 nan 0.000 0.384 72 N N 1.605 120.345 118.700 0.067 0.000 2.527 72 N HA 0.100 4.840 4.740 -0.000 0.000 0.236 72 N C 1.063 176.496 175.510 -0.129 0.000 0.999 72 N CA 0.361 53.399 53.050 -0.019 0.000 0.935 72 N CB 1.435 39.949 38.487 0.045 0.000 1.132 72 N HN 0.331 nan 8.380 nan 0.000 0.511 73 V N 2.483 122.186 119.914 -0.352 0.000 3.041 73 V HA -0.005 4.115 4.120 -0.000 0.000 0.260 73 V C 1.164 177.137 176.094 -0.201 0.000 1.105 73 V CA 1.000 63.039 62.300 -0.434 0.000 1.125 73 V CB -0.640 30.696 31.823 -0.812 0.000 0.730 73 V HN 0.648 nan 8.190 nan 0.000 0.479 74 R N 0.330 120.755 120.500 -0.125 0.000 3.863 74 R HA 0.591 4.931 4.340 -0.000 0.000 0.304 74 R C -0.317 175.970 176.300 -0.022 0.000 1.485 74 R CA -0.008 56.060 56.100 -0.053 0.000 1.355 74 R CB 0.038 30.320 30.300 -0.030 0.000 1.457 74 R HN 0.328 nan 8.270 nan 0.000 0.669 75 T N 0.246 114.788 114.554 -0.019 0.000 2.840 75 T HA 0.160 4.510 4.350 -0.000 0.000 0.317 75 T C -1.039 173.673 174.700 0.020 0.000 1.401 75 T CA -0.739 61.365 62.100 0.008 0.000 1.028 75 T CB 2.133 71.014 68.868 0.022 0.000 1.317 75 T HN 0.298 nan 8.240 nan 0.000 0.495 76 Q N 1.775 121.593 119.800 0.031 0.000 3.150 76 Q HA 0.223 4.563 4.340 -0.000 0.000 0.297 76 Q C -0.421 175.611 176.000 0.052 0.000 1.382 76 Q CA -0.124 55.705 55.803 0.043 0.000 1.059 76 Q CB 0.394 29.148 28.738 0.026 0.000 1.559 76 Q HN 0.482 nan 8.270 nan 0.000 0.548 77 E N 1.511 121.750 120.200 0.065 0.000 2.360 77 E HA -0.005 4.345 4.350 -0.000 0.000 0.269 77 E C -1.593 175.046 176.600 0.066 0.000 1.022 77 E CA -1.756 54.691 56.400 0.078 0.000 0.887 77 E CB 0.885 30.656 29.700 0.119 0.000 0.990 77 E HN 0.193 nan 8.360 nan 0.000 0.426 78 P HA -0.171 nan 4.420 nan 0.000 0.219 78 P C 0.910 178.217 177.300 0.012 0.000 1.146 78 P CA 1.291 64.404 63.100 0.023 0.000 0.808 78 P CB 0.174 31.880 31.700 0.009 0.000 0.779 79 T N -4.945 109.617 114.554 0.013 0.000 3.067 79 T HA 0.021 4.371 4.350 -0.000 0.000 0.261 79 T C 0.855 175.573 174.700 0.031 0.000 1.110 79 T CA 0.101 62.190 62.100 -0.018 0.000 1.113 79 T CB -0.672 68.135 68.868 -0.101 0.000 0.917 79 T HN 0.170 nan 8.240 nan 0.000 0.499 80 Q N 1.763 121.592 119.800 0.050 0.000 2.289 80 Q HA 0.264 4.604 4.340 -0.000 0.000 0.273 80 Q C -0.512 175.496 176.000 0.013 0.000 1.029 80 Q CA 0.330 56.140 55.803 0.011 0.000 0.896 80 Q CB 0.462 29.196 28.738 -0.006 0.000 1.182 80 Q HN 0.547 nan 8.270 nan 0.000 0.385 81 Q N 2.200 121.981 119.800 -0.032 0.000 2.330 81 Q HA 0.346 4.686 4.340 -0.000 0.000 0.269 81 Q C -1.019 174.893 176.000 -0.146 0.000 1.022 81 Q CA -0.477 55.318 55.803 -0.013 0.000 0.796 81 Q CB 1.942 30.758 28.738 0.129 0.000 1.271 81 Q HN 0.571 nan 8.270 nan 0.000 0.450 82 H N 2.435 121.322 119.070 -0.305 0.000 2.457 82 H HA 0.492 5.048 4.556 -0.000 0.000 0.335 82 H C -0.924 174.053 175.328 -0.585 0.000 1.115 82 H CA -0.321 55.578 56.048 -0.248 0.000 1.219 82 H CB 0.992 30.667 29.762 -0.146 0.000 1.471 82 H HN 0.440 nan 8.280 nan 0.000 0.491 83 F N 0.297 120.299 119.950 0.087 0.000 2.613 83 F HA 0.314 4.841 4.527 -0.000 0.000 0.314 83 F C 0.286 176.105 175.800 0.032 0.000 1.075 83 F CA -0.854 57.170 58.000 0.040 0.000 0.945 83 F CB 2.022 41.025 39.000 0.005 0.000 1.310 83 F HN 0.459 nan 8.300 nan 0.000 0.467 84 S N -0.353 115.470 115.700 0.204 0.000 2.726 84 S HA 0.832 5.302 4.470 -0.000 0.000 0.308 84 S C -1.172 173.482 174.600 0.090 0.000 1.115 84 S CA -0.898 57.371 58.200 0.115 0.000 0.965 84 S CB 1.666 64.906 63.200 0.066 0.000 1.145 84 S HN 0.380 nan 8.310 nan 0.000 0.532 85 V N 1.973 121.917 119.914 0.049 0.000 2.408 85 V HA 0.509 4.629 4.120 -0.000 0.000 0.267 85 V C 1.274 177.362 176.094 -0.011 0.000 1.047 85 V CA -0.021 62.286 62.300 0.013 0.000 0.937 85 V CB 0.088 31.915 31.823 0.007 0.000 0.999 85 V HN 1.134 nan 8.190 nan 0.000 0.472 86 A N 4.015 126.817 122.820 -0.031 0.000 1.975 86 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 86 A C 0.839 178.378 177.584 -0.074 0.000 1.170 86 A CA 0.909 52.923 52.037 -0.039 0.000 0.656 86 A CB 0.125 19.101 19.000 -0.040 0.000 0.821 86 A HN 0.807 nan 8.150 nan 0.000 0.449 87 Q N -2.499 117.230 119.800 -0.118 0.000 2.829 87 Q HA 0.462 4.802 4.340 -0.000 0.000 0.296 87 Q C -1.904 173.906 176.000 -0.316 0.000 0.893 87 Q CA -0.132 55.524 55.803 -0.245 0.000 0.772 87 Q CB 1.843 30.383 28.738 -0.330 0.000 1.489 87 Q HN 0.635 nan 8.270 nan 0.000 0.420 88 V N -1.371 118.248 119.914 -0.492 0.000 3.049 88 V HA 0.872 4.992 4.120 -0.000 0.000 0.309 88 V C -1.664 174.117 176.094 -0.521 0.000 1.148 88 V CA -0.638 61.468 62.300 -0.325 0.000 0.990 88 V CB 1.842 33.619 31.823 -0.077 0.000 1.039 88 V HN 0.638 nan 8.190 nan 0.000 0.430 89 F N 2.949 123.015 119.950 0.194 0.000 2.556 89 F HA 0.913 5.440 4.527 -0.000 0.000 0.314 89 F C -0.365 175.663 175.800 0.379 0.000 1.106 89 F CA -0.762 57.410 58.000 0.286 0.000 0.911 89 F CB 1.822 41.012 39.000 0.318 0.000 1.190 89 F HN 0.462 nan 8.300 nan 0.000 0.448 93 N N 1.615 120.248 118.700 -0.110 0.000 2.727 93 N HA -0.274 4.466 4.740 -0.000 0.000 0.251 93 N C -0.971 174.558 175.510 0.031 0.000 1.040 93 N CA 0.398 53.430 53.050 -0.030 0.000 0.712 93 N CB -0.755 37.708 38.487 -0.040 0.000 0.912 93 N HN 0.464 nan 8.380 nan 0.000 0.545 94 Y N 1.806 122.065 120.300 -0.069 0.000 2.632 94 Y HA 0.110 4.661 4.550 0.000 0.000 0.329 94 Y C 0.177 176.061 175.900 -0.027 0.000 1.174 94 Y CA -0.155 57.922 58.100 -0.037 0.000 1.469 94 Y CB 0.455 38.903 38.460 -0.020 0.000 1.242 94 Y HN 0.126 nan 8.280 nan 0.000 0.540 95 D N 5.458 125.552 120.400 -0.510 0.000 2.454 95 D HA 0.337 4.977 4.640 -0.000 0.000 0.225 95 D C 0.294 176.117 176.300 -0.795 0.000 1.081 95 D CA 0.155 53.839 54.000 -0.527 0.000 0.864 95 D CB 1.499 42.139 40.800 -0.267 0.000 1.040 95 D HN 0.825 nan 8.370 nan 0.000 0.517 96 A N 3.789 126.078 122.820 -0.885 0.000 2.014 96 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 96 A C 1.848 179.249 177.584 -0.304 0.000 1.163 96 A CA 0.939 52.609 52.037 -0.613 0.000 0.652 96 A CB -0.095 18.698 19.000 -0.345 0.000 0.808 96 A HN 0.655 nan 8.150 nan 0.000 0.449 97 E N 0.017 120.057 120.200 -0.268 0.000 2.046 97 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 97 E C 1.274 177.750 176.600 -0.207 0.000 0.982 97 E CA 1.111 57.393 56.400 -0.197 0.000 0.800 97 E CB -0.015 29.590 29.700 -0.158 0.000 0.756 97 E HN 0.547 nan 8.360 nan 0.000 0.449 98 N N 0.481 119.053 118.700 -0.214 0.000 2.353 98 N HA -0.008 4.732 4.740 -0.000 0.000 0.185 98 N C -0.486 174.893 175.510 -0.218 0.000 1.098 98 N CA 0.353 53.285 53.050 -0.197 0.000 0.872 98 N CB 0.448 38.834 38.487 -0.169 0.000 0.970 98 N HN 0.091 nan 8.380 nan 0.000 0.467 99 K N 0.487 120.749 120.400 -0.229 0.000 3.125 99 K HA -0.156 4.164 4.320 -0.000 0.000 0.268 99 K C -0.731 175.903 176.600 0.057 0.000 1.078 99 K CA 0.467 56.675 56.287 -0.131 0.000 0.775 99 K CB -1.820 30.413 32.500 -0.445 0.000 1.253 99 K HN 0.247 nan 8.250 nan 0.000 0.486 100 L N -0.029 121.187 121.223 -0.012 0.000 2.334 100 L HA 0.300 4.639 4.340 -0.000 0.000 0.272 100 L C 0.839 177.885 176.870 0.292 0.000 1.020 100 L CA -0.727 54.110 54.840 -0.005 0.000 0.812 100 L CB 1.326 43.214 42.059 -0.286 0.000 1.264 100 L HN 0.290 nan 8.230 nan 0.000 0.439 101 N N 0.234 119.258 118.700 0.540 0.000 2.721 101 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 101 N C -0.405 175.220 175.510 0.192 0.000 1.072 101 N CA 0.395 53.625 53.050 0.299 0.000 0.710 101 N CB -0.890 37.701 38.487 0.173 0.000 0.993 101 N HN 0.641 nan 8.380 nan 0.000 0.547 102 D N 1.311 121.890 120.400 0.299 0.000 2.662 102 D HA 0.226 4.866 4.640 -0.000 0.000 0.228 102 D C -0.385 175.907 176.300 -0.014 0.000 1.093 102 D CA 0.396 54.478 54.000 0.137 0.000 1.075 102 D CB -0.168 40.816 40.800 0.307 0.000 1.122 102 D HN 0.464 nan 8.370 nan 0.000 0.475 103 I N 1.880 122.366 120.570 -0.140 0.000 2.619 103 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 103 I C -1.942 174.164 176.117 -0.019 0.000 1.100 103 I CA -1.041 60.189 61.300 -0.116 0.000 1.043 103 I CB 1.714 39.528 38.000 -0.310 0.000 1.239 103 I HN -0.001 nan 8.210 nan 0.000 0.420 104 L N 7.396 128.668 121.223 0.082 0.000 2.464 104 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 104 L C -1.955 175.047 176.870 0.220 0.000 0.965 104 L CA -0.536 54.402 54.840 0.164 0.000 0.833 104 L CB 1.880 43.967 42.059 0.048 0.000 1.296 104 L HN 0.541 nan 8.230 nan 0.000 0.405 105 L N 5.675 127.099 121.223 0.335 0.000 2.265 105 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 105 L C -0.642 176.465 176.870 0.395 0.000 1.033 105 L CA 0.051 55.080 54.840 0.316 0.000 0.814 105 L CB 1.204 43.392 42.059 0.215 0.000 1.203 105 L HN 0.461 nan 8.230 nan 0.000 0.423 106 I N 4.086 124.824 120.570 0.281 0.000 2.336 106 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 106 I C 0.131 176.319 176.117 0.118 0.000 0.991 106 I CA -0.370 61.031 61.300 0.169 0.000 1.227 106 I CB 1.329 39.370 38.000 0.069 0.000 1.366 106 I HN 0.515 nan 8.210 nan 0.000 0.466 107 Q N 6.833 126.645 119.800 0.019 0.000 2.322 107 Q HA 0.405 4.745 4.340 -0.000 0.000 0.256 107 Q C -0.839 175.012 176.000 -0.249 0.000 0.960 107 Q CA -0.663 54.939 55.803 -0.335 0.000 0.934 107 Q CB 1.023 29.658 28.738 -0.171 0.000 1.200 107 Q HN 0.562 nan 8.270 nan 0.000 0.435 108 L N 1.926 122.962 121.223 -0.311 0.000 2.467 108 L HA 0.009 4.349 4.340 -0.000 0.000 0.270 108 L C 1.848 178.686 176.870 -0.054 0.000 1.205 108 L CA -0.112 54.630 54.840 -0.164 0.000 0.828 108 L CB 0.526 42.388 42.059 -0.328 0.000 1.101 108 L HN 0.788 nan 8.230 nan 0.000 0.479 109 S N 0.569 116.316 115.700 0.079 0.000 2.383 109 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 109 S C 0.737 175.403 174.600 0.110 0.000 1.030 109 S CA 0.813 59.067 58.200 0.090 0.000 1.002 109 S CB -0.266 63.005 63.200 0.118 0.000 0.829 109 S HN 0.778 nan 8.310 nan 0.000 0.467 110 S N 0.585 116.426 115.700 0.236 0.000 2.595 110 S HA 0.720 5.190 4.470 -0.000 0.000 0.281 110 S C -3.494 171.239 174.600 0.222 0.000 1.117 110 S CA -1.873 56.464 58.200 0.228 0.000 0.873 110 S CB 1.639 64.978 63.200 0.231 0.000 1.108 110 S HN 0.094 nan 8.310 nan 0.000 0.477 111 P HA 0.423 nan 4.420 nan 0.000 0.280 111 P C -0.453 176.919 177.300 0.121 0.000 1.244 111 P CA -0.111 63.007 63.100 0.030 0.000 0.784 111 P CB 0.406 32.123 31.700 0.028 0.000 0.913 112 A N 3.334 126.109 122.820 -0.075 0.000 2.406 112 A HA 0.095 4.415 4.320 -0.000 0.000 0.243 112 A C 0.566 178.223 177.584 0.121 0.000 1.082 112 A CA -0.426 51.676 52.037 0.109 0.000 0.786 112 A CB -0.309 18.623 19.000 -0.113 0.000 1.029 112 A HN 0.704 nan 8.150 nan 0.000 0.495 113 N N 2.242 121.042 118.700 0.168 0.000 2.469 113 N HA 0.218 4.958 4.740 -0.000 0.000 0.239 113 N C -0.913 174.631 175.510 0.057 0.000 1.053 113 N CA -0.414 52.688 53.050 0.087 0.000 0.937 113 N CB 0.008 38.541 38.487 0.078 0.000 1.163 113 N HN 0.589 nan 8.380 nan 0.000 0.509 114 L N 3.591 124.830 121.223 0.026 0.000 2.623 114 L HA 0.008 4.348 4.340 -0.000 0.000 0.281 114 L C 0.932 177.810 176.870 0.013 0.000 1.150 114 L CA -0.161 54.688 54.840 0.015 0.000 0.965 114 L CB -0.342 41.715 42.059 -0.004 0.000 1.303 114 L HN 0.606 nan 8.230 nan 0.000 0.467 115 S N 2.005 117.714 115.700 0.014 0.000 2.855 115 S HA 0.651 5.121 4.470 -0.000 0.000 0.308 115 S C 1.082 175.678 174.600 -0.007 0.000 1.077 115 S CA -0.110 58.090 58.200 0.001 0.000 0.896 115 S CB 1.304 64.502 63.200 -0.003 0.000 1.339 115 S HN 0.395 nan 8.310 nan 0.000 0.602 116 A N 0.947 123.752 122.820 -0.026 0.000 1.877 116 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 116 A C 2.001 179.560 177.584 -0.041 0.000 1.186 116 A CA 1.942 53.959 52.037 -0.035 0.000 0.620 116 A CB -1.327 17.640 19.000 -0.054 0.000 0.822 116 A HN 0.757 nan 8.150 nan 0.000 0.443 117 S N -1.286 114.367 115.700 -0.078 0.000 2.597 117 S HA 0.379 4.849 4.470 -0.000 0.000 0.224 117 S C -0.272 174.349 174.600 0.035 0.000 0.955 117 S CA -0.058 58.104 58.200 -0.064 0.000 0.933 117 S CB 0.236 63.233 63.200 -0.338 0.000 0.788 117 S HN 0.175 nan 8.310 nan 0.000 0.488 118 V N 1.640 121.569 119.914 0.025 0.000 2.524 118 V HA 0.820 4.940 4.120 -0.000 0.000 0.297 118 V C -0.336 175.783 176.094 0.041 0.000 1.035 118 V CA -0.521 61.808 62.300 0.048 0.000 0.867 118 V CB 1.234 33.094 31.823 0.061 0.000 1.004 118 V HN 0.286 nan 8.190 nan 0.000 0.426 119 A N 3.440 126.294 122.820 0.056 0.000 2.564 119 A HA 1.012 5.332 4.320 -0.000 0.000 0.288 119 A C -0.096 177.567 177.584 0.131 0.000 1.164 119 A CA -0.096 51.987 52.037 0.076 0.000 0.712 119 A CB 2.071 21.119 19.000 0.081 0.000 1.303 119 A HN 0.867 nan 8.150 nan 0.000 0.418 120 T N -2.394 112.233 114.554 0.121 0.000 2.910 120 T HA 0.747 5.097 4.350 -0.000 0.000 0.279 120 T C -0.420 174.370 174.700 0.151 0.000 0.989 120 T CA -0.440 61.737 62.100 0.128 0.000 0.968 120 T CB 1.269 70.173 68.868 0.061 0.000 1.135 120 T HN 1.803 nan 8.240 nan 0.000 0.562 121 V N -0.268 119.676 119.914 0.050 0.000 3.049 121 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 121 V C -1.158 174.896 176.094 -0.066 0.000 1.148 121 V CA -0.909 61.349 62.300 -0.070 0.000 0.990 121 V CB 2.320 33.892 31.823 -0.419 0.000 1.039 121 V HN 1.053 nan 8.190 nan 0.000 0.430 122 Q N 3.228 122.984 119.800 -0.073 0.000 2.340 122 Q HA 0.485 4.825 4.340 -0.000 0.000 0.249 122 Q C -0.857 175.104 176.000 -0.065 0.000 0.957 122 Q CA -0.283 55.489 55.803 -0.052 0.000 0.882 122 Q CB 1.645 30.359 28.738 -0.040 0.000 1.235 122 Q HN 0.581 nan 8.270 nan 0.000 0.439 123 L N 2.786 123.983 121.223 -0.044 0.000 2.399 123 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 123 L C -2.010 174.841 176.870 -0.032 0.000 1.089 123 L CA -1.948 52.870 54.840 -0.036 0.000 0.802 123 L CB 0.569 42.610 42.059 -0.029 0.000 1.180 123 L HN 0.401 nan 8.230 nan 0.000 0.454 124 P HA 0.148 nan 4.420 nan 0.000 0.289 124 P C -1.187 176.100 177.300 -0.022 0.000 1.299 124 P CA -0.643 62.441 63.100 -0.026 0.000 0.766 124 P CB 0.437 32.124 31.700 -0.023 0.000 1.226 125 Q N -0.106 119.680 119.800 -0.023 0.000 2.227 125 Q HA 0.222 4.562 4.340 -0.000 0.000 0.245 125 Q C -0.192 175.795 176.000 -0.022 0.000 0.926 125 Q CA -0.620 55.171 55.803 -0.021 0.000 0.895 125 Q CB 0.511 29.236 28.738 -0.021 0.000 1.230 125 Q HN 0.278 nan 8.270 nan 0.000 0.450 126 Q N 1.740 121.529 119.800 -0.019 0.000 2.263 126 Q HA -0.064 4.276 4.340 -0.000 0.000 0.289 126 Q C -0.690 175.291 176.000 -0.033 0.000 1.061 126 Q CA 0.889 56.679 55.803 -0.022 0.000 0.927 126 Q CB 0.082 28.813 28.738 -0.012 0.000 1.154 126 Q HN 0.526 nan 8.270 nan 0.000 0.378 127 D N 1.451 121.820 120.400 -0.051 0.000 3.077 127 D HA -0.227 4.413 4.640 -0.000 0.000 0.212 127 D C -0.590 175.685 176.300 -0.043 0.000 1.125 127 D CA 1.206 55.174 54.000 -0.053 0.000 0.970 127 D CB -1.089 39.686 40.800 -0.042 0.000 1.110 127 D HN 0.830 nan 8.370 nan 0.000 0.419 128 Q N 1.234 121.010 119.800 -0.040 0.000 2.330 128 Q HA 0.250 4.590 4.340 -0.000 0.000 0.279 128 Q C -2.323 173.654 176.000 -0.038 0.000 1.024 128 Q CA -0.724 55.058 55.803 -0.034 0.000 0.900 128 Q CB 0.953 29.671 28.738 -0.032 0.000 1.221 128 Q HN 0.051 nan 8.270 nan 0.000 0.396 129 P HA 0.196 nan 4.420 nan 0.000 0.290 129 P C -1.366 175.913 177.300 -0.035 0.000 1.275 129 P CA -0.486 62.596 63.100 -0.031 0.000 0.841 129 P CB 1.395 33.081 31.700 -0.023 0.000 1.042 130 V N 3.684 123.575 119.914 -0.039 0.000 2.357 130 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 130 V C -2.255 173.815 176.094 -0.041 0.000 1.015 130 V CA -1.594 60.676 62.300 -0.050 0.000 0.827 130 V CB 1.105 32.887 31.823 -0.069 0.000 1.018 130 V HN 0.512 nan 8.190 nan 0.000 0.432 131 P HA 0.287 nan 4.420 nan 0.000 0.276 131 P C -0.248 177.053 177.300 0.001 0.000 1.244 131 P CA -0.415 62.685 63.100 0.000 0.000 0.801 131 P CB 0.393 32.098 31.700 0.008 0.000 1.006 132 H N 0.392 119.426 119.070 -0.059 0.000 3.064 132 H HA 0.254 4.810 4.556 -0.000 0.000 0.329 132 H C 1.562 176.862 175.328 -0.047 0.000 1.020 132 H CA 2.258 58.265 56.048 -0.068 0.000 1.402 132 H CB -0.234 29.500 29.762 -0.048 0.000 1.379 132 H HN 0.717 nan 8.280 nan 0.000 0.594 133 G N 2.937 111.539 108.800 -0.330 0.000 2.253 133 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 133 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 133 G C 0.500 175.336 174.900 -0.108 0.000 0.998 133 G CA 0.307 45.308 45.100 -0.165 0.000 0.621 133 G HN 0.844 nan 8.290 nan 0.000 0.524 134 T N 1.186 115.676 114.554 -0.106 0.000 2.908 134 T HA 0.404 4.754 4.350 -0.000 0.000 0.301 134 T C 0.252 174.888 174.700 -0.107 0.000 1.019 134 T CA 0.746 62.791 62.100 -0.091 0.000 1.152 134 T CB 1.485 70.298 68.868 -0.092 0.000 0.966 134 T HN 0.462 nan 8.240 nan 0.000 0.540 135 Q N 1.650 121.399 119.800 -0.085 0.000 2.290 135 Q HA 0.507 4.847 4.340 -0.000 0.000 0.259 135 Q C -1.106 174.839 176.000 -0.092 0.000 0.941 135 Q CA -0.304 55.448 55.803 -0.084 0.000 0.912 135 Q CB 0.635 29.338 28.738 -0.058 0.000 1.244 135 Q HN 0.842 nan 8.270 nan 0.000 0.441 136 c N 2.167 120.697 118.600 -0.116 0.000 3.108 136 c HA 0.680 5.250 4.570 -0.000 0.000 0.321 136 c C -1.189 172.832 174.090 -0.115 0.000 1.357 136 c CA -0.937 55.316 56.329 -0.127 0.000 1.562 136 c CB 1.341 43.736 42.510 -0.192 0.000 2.003 136 c HN 0.781 nan 8.230 nan 0.000 0.460 137 L N 1.780 122.941 121.223 -0.103 0.000 2.329 137 L HA 0.785 5.125 4.340 -0.000 0.000 0.279 137 L C 0.008 176.821 176.870 -0.095 0.000 1.014 137 L CA -0.083 54.707 54.840 -0.084 0.000 0.814 137 L CB 1.272 43.306 42.059 -0.042 0.000 1.257 137 L HN 0.899 nan 8.230 nan 0.000 0.424 138 A N 6.533 129.301 122.820 -0.086 0.000 2.330 138 A HA 0.914 5.234 4.320 -0.000 0.000 0.327 138 A C -0.635 176.923 177.584 -0.044 0.000 1.155 138 A CA -0.592 51.428 52.037 -0.027 0.000 0.803 138 A CB 1.113 20.141 19.000 0.046 0.000 1.208 138 A HN 0.770 nan 8.150 nan 0.000 0.477 139 M N 1.191 120.773 119.600 -0.030 0.000 2.664 139 M HA 0.937 5.417 4.480 -0.000 0.000 0.279 139 M C -0.190 176.010 176.300 -0.166 0.000 1.275 139 M CA -0.425 54.794 55.300 -0.135 0.000 0.829 139 M CB 2.062 34.562 32.600 -0.167 0.000 1.727 139 M HN 1.542 nan 8.290 nan 0.000 0.459 140 G N -0.123 108.470 108.800 -0.344 0.000 2.325 140 G HA2 0.289 4.249 3.960 -0.000 0.000 0.297 140 G HA3 0.289 4.249 3.960 -0.000 0.000 0.297 140 G C -1.615 172.983 174.900 -0.502 0.000 1.448 140 G CA -0.764 44.122 45.100 -0.357 0.000 0.838 140 G HN 0.887 nan 8.290 nan 0.000 0.579 141 W N 0.902 122.063 121.300 -0.231 0.000 3.278 141 W HA 0.298 4.958 4.660 -0.000 0.000 0.308 141 W C 1.453 177.835 176.519 -0.227 0.000 1.253 141 W CA 0.144 57.260 57.345 -0.382 0.000 1.759 141 W CB 0.425 29.399 29.460 -0.810 0.000 1.093 141 W HN 0.866 nan 8.180 nan 0.000 0.648 142 G N 1.436 110.298 108.800 0.103 0.000 2.794 142 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.249 142 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.249 142 G C 0.108 175.068 174.900 0.101 0.000 1.236 142 G CA -0.409 44.793 45.100 0.170 0.000 0.880 142 G HN 0.058 nan 8.290 nan 0.000 0.586 143 R N -1.384 119.193 120.500 0.130 0.000 2.583 143 R HA 0.111 4.451 4.340 -0.000 0.000 0.274 143 R C 1.434 177.747 176.300 0.021 0.000 0.998 143 R CA 0.517 56.671 56.100 0.089 0.000 1.081 143 R CB 0.469 30.859 30.300 0.150 0.000 0.940 143 R HN 0.437 nan 8.270 nan 0.000 0.413 144 V N 0.722 120.630 119.914 -0.009 0.000 3.542 144 V HA 0.476 4.596 4.120 -0.000 0.000 0.296 144 V C 0.456 176.509 176.094 -0.068 0.000 1.364 144 V CA 0.440 62.717 62.300 -0.038 0.000 1.118 144 V CB 0.104 31.906 31.823 -0.036 0.000 0.972 144 V HN 0.795 nan 8.190 nan 0.000 0.430 145 G N -0.932 107.815 108.800 -0.090 0.000 2.219 145 G HA2 0.504 4.464 3.960 -0.000 0.000 0.304 145 G HA3 0.504 4.464 3.960 -0.000 0.000 0.304 145 G C 0.293 175.101 174.900 -0.153 0.000 1.712 145 G CA -0.082 44.922 45.100 -0.160 0.000 0.905 145 G HN 0.654 nan 8.290 nan 0.000 0.706 146 A N 1.724 124.579 122.820 0.058 0.000 2.148 146 A HA -0.081 4.239 4.320 -0.000 0.000 0.222 146 A C 1.569 179.269 177.584 0.193 0.000 1.161 146 A CA 2.201 54.354 52.037 0.193 0.000 0.662 146 A CB -0.618 18.543 19.000 0.268 0.000 0.799 146 A HN 1.316 nan 8.150 nan 0.000 0.466 147 H N -3.109 116.016 119.070 0.091 0.000 2.672 147 H HA 0.332 4.888 4.556 -0.000 0.000 0.277 147 H C -0.354 175.011 175.328 0.061 0.000 1.074 147 H CA 0.042 56.132 56.048 0.070 0.000 1.173 147 H CB -0.006 29.793 29.762 0.063 0.000 1.558 147 H HN 0.435 nan 8.280 nan 0.000 0.539 151 P HA 0.287 nan 4.420 nan 0.000 0.276 151 P C -0.864 176.463 177.300 0.045 0.000 1.264 151 P CA -0.254 62.884 63.100 0.063 0.000 0.815 151 P CB 0.282 32.039 31.700 0.095 0.000 1.121 152 A N 0.123 122.976 122.820 0.055 0.000 2.260 152 A HA 0.197 4.517 4.320 -0.000 0.000 0.314 152 A C 1.107 178.737 177.584 0.077 0.000 1.257 152 A CA -0.402 51.662 52.037 0.045 0.000 0.871 152 A CB 0.169 19.182 19.000 0.022 0.000 1.166 152 A HN 0.515 nan 8.150 nan 0.000 0.522 153 Q N 1.352 121.180 119.800 0.048 0.000 2.016 153 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 153 Q C 0.344 176.397 176.000 0.089 0.000 0.978 153 Q CA 1.153 56.977 55.803 0.035 0.000 0.833 153 Q CB -0.139 28.607 28.738 0.014 0.000 0.895 153 Q HN 0.574 nan 8.270 nan 0.000 0.427 154 V N 1.587 121.513 119.914 0.021 0.000 2.686 154 V HA 0.038 4.158 4.120 -0.000 0.000 0.295 154 V C -0.040 175.927 176.094 -0.212 0.000 1.057 154 V CA -0.482 61.732 62.300 -0.143 0.000 1.012 154 V CB 1.198 32.876 31.823 -0.241 0.000 1.006 154 V HN 0.226 nan 8.190 nan 0.000 0.477 155 L N 5.864 126.786 121.223 -0.502 0.000 2.559 155 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 155 L C 0.160 176.706 176.870 -0.539 0.000 1.205 155 L CA 0.951 55.190 54.840 -1.001 0.000 0.907 155 L CB 0.162 41.698 42.059 -0.872 0.000 1.153 155 L HN 0.631 nan 8.230 nan 0.000 0.490 156 Q N 4.820 124.325 119.800 -0.492 0.000 2.301 156 Q HA 0.493 4.833 4.340 -0.000 0.000 0.267 156 Q C -0.886 174.938 176.000 -0.293 0.000 1.035 156 Q CA -0.593 55.036 55.803 -0.290 0.000 0.856 156 Q CB 2.204 30.813 28.738 -0.215 0.000 1.337 156 Q HN 0.778 nan 8.270 nan 0.000 0.450 157 E N 0.583 120.616 120.200 -0.279 0.000 2.392 157 E HA 0.799 5.149 4.350 -0.000 0.000 0.269 157 E C -1.335 175.046 176.600 -0.364 0.000 0.924 157 E CA -1.081 55.159 56.400 -0.267 0.000 0.784 157 E CB 2.187 31.767 29.700 -0.200 0.000 1.292 157 E HN 0.271 nan 8.360 nan 0.000 0.447 158 L N 1.477 122.548 121.223 -0.254 0.000 2.565 158 L HA 0.416 4.756 4.340 -0.000 0.000 0.261 158 L C -2.029 174.755 176.870 -0.143 0.000 0.932 158 L CA -0.330 54.369 54.840 -0.234 0.000 0.878 158 L CB 2.214 44.172 42.059 -0.169 0.000 1.333 158 L HN 0.585 nan 8.230 nan 0.000 0.409 159 N N 3.022 121.653 118.700 -0.115 0.000 2.470 159 N HA 0.590 5.330 4.740 -0.000 0.000 0.268 159 N C -0.587 174.873 175.510 -0.084 0.000 1.136 159 N CA -0.051 52.953 53.050 -0.077 0.000 0.961 159 N CB 1.336 39.799 38.487 -0.039 0.000 1.067 159 N HN 0.489 nan 8.380 nan 0.000 0.468 160 V N -1.022 118.834 119.914 -0.098 0.000 3.158 160 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 160 V C -0.176 175.852 176.094 -0.110 0.000 1.181 160 V CA -0.804 61.435 62.300 -0.102 0.000 1.054 160 V CB 2.049 33.807 31.823 -0.108 0.000 1.085 160 V HN 0.490 nan 8.190 nan 0.000 0.446 161 T N 0.921 115.412 114.554 -0.104 0.000 2.824 161 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 161 T C -0.425 174.169 174.700 -0.176 0.000 0.993 161 T CA -0.394 61.630 62.100 -0.126 0.000 0.967 161 T CB 1.574 70.384 68.868 -0.097 0.000 0.960 161 T HN 0.725 nan 8.240 nan 0.000 0.441 162 V N 4.299 124.083 119.914 -0.216 0.000 2.521 162 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 162 V C 0.552 176.418 176.094 -0.380 0.000 1.034 162 V CA -0.174 61.976 62.300 -0.250 0.000 1.045 162 V CB 0.448 32.153 31.823 -0.197 0.000 0.974 162 V HN 0.761 nan 8.190 nan 0.000 0.480 163 V N 2.161 121.831 119.914 -0.406 0.000 3.074 163 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 163 V C 0.497 176.434 176.094 -0.262 0.000 1.117 163 V CA 0.095 62.056 62.300 -0.566 0.000 1.014 163 V CB 1.909 33.127 31.823 -1.009 0.000 1.057 163 V HN 0.800 nan 8.190 nan 0.000 0.438 164 T N -1.167 113.420 114.554 0.054 0.000 2.990 164 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 164 T C 0.460 175.140 174.700 -0.032 0.000 1.041 164 T CA 0.334 62.437 62.100 0.004 0.000 1.010 164 T CB -0.398 68.498 68.868 0.046 0.000 1.003 164 T HN 0.984 nan 8.240 nan 0.000 0.499 165 F N 1.759 121.776 119.950 0.112 0.000 2.471 165 F HA 0.589 5.116 4.527 -0.000 0.000 0.353 165 F C 0.263 176.172 175.800 0.182 0.000 1.113 165 F CA -2.784 55.268 58.000 0.087 0.000 1.262 165 F CB -0.610 38.424 39.000 0.056 0.000 1.146 165 F HN 0.073 nan 8.300 nan 0.000 0.578 178 P HA -0.158 nan 4.420 nan 0.000 0.222 178 P C 0.649 178.030 177.300 0.135 0.000 1.147 178 P CA 0.850 64.019 63.100 0.116 0.000 0.790 178 P CB 0.061 31.814 31.700 0.089 0.000 0.780 179 H N -0.430 118.714 119.070 0.123 0.000 2.387 179 H HA -0.014 4.542 4.556 0.001 0.000 0.299 179 H C 0.391 175.829 175.328 0.183 0.000 1.090 179 H CA 1.214 57.348 56.048 0.143 0.000 1.332 179 H CB 0.075 29.943 29.762 0.178 0.000 1.386 179 H HN 0.181 nan 8.280 nan 0.000 0.516 180 N N -0.772 118.085 118.700 0.262 0.000 2.563 180 N HA 0.403 5.143 4.740 -0.000 0.000 0.288 180 N C -0.991 174.588 175.510 0.114 0.000 1.246 180 N CA -0.605 52.589 53.050 0.240 0.000 0.946 180 N CB 2.067 40.808 38.487 0.423 0.000 1.213 180 N HN -0.015 nan 8.380 nan 0.000 0.578 181 I N 0.708 121.339 120.570 0.103 0.000 2.436 181 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 181 I C -0.841 175.253 176.117 -0.038 0.000 1.010 181 I CA -0.592 60.712 61.300 0.007 0.000 1.098 181 I CB 1.083 39.080 38.000 -0.005 0.000 1.266 181 I HN 0.437 nan 8.210 nan 0.000 0.434 182 c N 3.514 121.997 118.600 -0.195 0.000 2.454 182 c HA 0.856 5.426 4.570 -0.000 0.000 0.336 182 c C 0.527 174.486 174.090 -0.219 0.000 1.189 182 c CA -0.393 55.747 56.329 -0.315 0.000 1.877 182 c CB 1.492 43.638 42.510 -0.608 0.000 2.348 182 c HN 0.827 nan 8.230 nan 0.000 0.508 183 T N -0.806 113.685 114.554 -0.106 0.000 2.883 183 T HA 0.846 5.196 4.350 -0.000 0.000 0.296 183 T C -1.164 173.602 174.700 0.110 0.000 1.117 183 T CA -0.452 61.608 62.100 -0.066 0.000 1.006 183 T CB 1.855 70.669 68.868 -0.090 0.000 1.191 183 T HN 0.632 nan 8.240 nan 0.000 0.508 184 F N 0.377 120.270 119.950 -0.095 0.000 2.665 184 F HA 0.675 5.202 4.527 -0.000 0.000 0.308 184 F C -1.401 174.405 175.800 0.011 0.000 1.112 184 F CA -0.707 57.295 58.000 0.004 0.000 0.972 184 F CB 1.374 40.429 39.000 0.091 0.000 1.295 184 F HN 0.682 nan 8.300 nan 0.000 0.440 185 V N 2.924 122.418 119.914 -0.700 0.000 3.624 185 V HA 0.593 4.713 4.120 -0.000 0.000 0.297 185 V C 0.432 176.064 176.094 -0.771 0.000 1.319 185 V CA -1.224 60.774 62.300 -0.503 0.000 0.990 185 V CB 1.174 32.821 31.823 -0.293 0.000 1.247 185 V HN 0.865 nan 8.190 nan 0.000 0.476 186 R N 0.050 120.490 120.500 -0.099 0.000 2.068 186 R HA -0.242 4.098 4.340 -0.000 0.000 0.362 186 R C 0.021 176.261 176.300 -0.100 0.000 0.990 186 R CA 0.886 56.940 56.100 -0.076 0.000 1.038 186 R CB -0.117 30.154 30.300 -0.049 0.000 0.714 186 R HN 0.623 nan 8.270 nan 0.000 0.423 187 K N 0.975 121.344 120.400 -0.052 0.000 2.167 187 K HA 0.361 4.681 4.320 -0.000 0.000 0.275 187 K C -1.266 175.309 176.600 -0.041 0.000 1.103 187 K CA 0.634 56.901 56.287 -0.035 0.000 0.963 187 K CB 0.457 32.962 32.500 0.008 0.000 1.243 187 K HN 0.517 nan 8.250 nan 0.000 0.407 188 A N 2.407 125.181 122.820 -0.078 0.000 2.609 188 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 188 A C -0.472 177.070 177.584 -0.069 0.000 1.096 188 A CA -0.316 51.679 52.037 -0.070 0.000 0.684 188 A CB 1.502 20.451 19.000 -0.086 0.000 1.282 188 A HN 0.820 nan 8.150 nan 0.000 0.412 189 G N -0.838 107.937 108.800 -0.041 0.000 2.356 189 G HA2 0.546 4.506 3.960 -0.000 0.000 0.300 189 G HA3 0.546 4.506 3.960 -0.000 0.000 0.300 189 G C -0.522 174.374 174.900 -0.007 0.000 1.331 189 G CA -0.282 44.814 45.100 -0.006 0.000 0.905 189 G HN 2.030 nan 8.290 nan 0.000 0.587 190 I N -1.745 118.833 120.570 0.012 0.000 2.779 190 I HA 0.694 4.864 4.170 -0.000 0.000 0.285 190 I C 0.348 176.405 176.117 -0.099 0.000 1.134 190 I CA -0.622 60.664 61.300 -0.024 0.000 1.398 190 I CB 1.080 39.062 38.000 -0.030 0.000 1.404 190 I HN 0.682 nan 8.210 nan 0.000 0.587 191 C N 4.638 123.866 119.300 -0.119 0.000 3.161 191 C HA 0.610 5.070 4.460 -0.000 0.000 0.330 191 C C -0.234 174.641 174.990 -0.191 0.000 1.396 191 C CA -0.658 58.211 59.018 -0.249 0.000 1.536 191 C CB 1.672 29.332 27.740 -0.134 0.000 1.978 191 C HN 0.731 nan 8.230 nan 0.000 0.454 192 F N 2.078 122.079 119.950 0.084 0.000 2.578 192 F HA 0.456 4.983 4.527 -0.000 0.000 0.381 192 F C 1.547 177.434 175.800 0.144 0.000 1.069 192 F CA 1.598 59.663 58.000 0.107 0.000 1.231 192 F CB -0.211 38.840 39.000 0.085 0.000 1.086 192 F HN 0.975 nan 8.300 nan 0.000 0.564 193 G N 1.994 111.012 108.800 0.364 0.000 2.278 193 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.210 193 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.210 193 G C 0.878 176.005 174.900 0.379 0.000 1.000 193 G CA 0.019 45.344 45.100 0.376 0.000 0.635 193 G HN 0.517 nan 8.290 nan 0.000 0.495 194 D N 1.536 122.079 120.400 0.239 0.000 2.347 194 D HA 0.178 4.818 4.640 -0.000 0.000 0.213 194 D C 1.388 177.778 176.300 0.149 0.000 0.985 194 D CA 0.885 54.986 54.000 0.168 0.000 0.879 194 D CB 0.062 40.905 40.800 0.072 0.000 0.919 194 D HN 0.444 nan 8.370 nan 0.000 0.526 195 S N -0.465 115.342 115.700 0.178 0.000 2.558 195 S HA 0.326 4.796 4.470 -0.000 0.000 0.288 195 S C 1.654 176.292 174.600 0.064 0.000 1.318 195 S CA 0.384 58.689 58.200 0.174 0.000 1.056 195 S CB 1.138 64.551 63.200 0.354 0.000 0.853 195 S HN 0.420 nan 8.310 nan 0.000 0.505 196 G N 1.988 110.813 108.800 0.041 0.000 2.267 196 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.257 196 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.257 196 G C 0.537 175.489 174.900 0.087 0.000 0.998 196 G CA 0.063 45.173 45.100 0.017 0.000 0.620 196 G HN 1.196 nan 8.290 nan 0.000 0.529 197 G N 1.030 109.904 108.800 0.123 0.000 2.750 197 G HA2 0.478 4.438 3.960 -0.000 0.000 0.250 197 G HA3 0.478 4.438 3.960 -0.000 0.000 0.250 197 G C -1.890 173.117 174.900 0.179 0.000 1.230 197 G CA 0.245 45.438 45.100 0.154 0.000 0.883 197 G HN 0.505 nan 8.290 nan 0.000 0.573 198 P HA 0.396 nan 4.420 nan 0.000 0.292 198 P C -1.286 176.082 177.300 0.113 0.000 1.300 198 P CA -0.822 62.358 63.100 0.132 0.000 0.900 198 P CB 2.312 34.051 31.700 0.066 0.000 1.139 199 L N 3.195 124.436 121.223 0.031 0.000 2.298 199 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 199 L C -0.599 176.185 176.870 -0.144 0.000 1.013 199 L CA -0.626 54.123 54.840 -0.153 0.000 0.824 199 L CB 0.240 42.007 42.059 -0.487 0.000 1.221 199 L HN 0.196 nan 8.230 nan 0.000 0.418 200 I N 5.012 125.511 120.570 -0.118 0.000 2.304 200 I HA 0.246 4.415 4.170 -0.000 0.000 0.291 200 I C -0.715 175.339 176.117 -0.105 0.000 1.018 200 I CA -0.193 61.042 61.300 -0.109 0.000 1.260 200 I CB 0.900 38.860 38.000 -0.066 0.000 1.390 200 I HN 0.608 nan 8.210 nan 0.000 0.475 201 c N 5.778 124.314 118.600 -0.106 0.000 2.321 201 c HA 0.426 4.996 4.570 -0.000 0.000 0.323 201 c C -0.031 174.018 174.090 -0.069 0.000 1.191 201 c CA -0.665 55.609 56.329 -0.091 0.000 1.455 201 c CB -0.042 42.407 42.510 -0.103 0.000 2.083 201 c HN 0.843 nan 8.230 nan 0.000 0.442 208 I N 2.425 122.942 120.570 -0.089 0.000 2.525 208 I HA 0.494 4.664 4.170 -0.000 0.000 0.301 208 I C 0.326 176.366 176.117 -0.129 0.000 0.992 208 I CA -2.120 59.118 61.300 -0.104 0.000 1.162 208 I CB 1.755 39.712 38.000 -0.070 0.000 1.332 208 I HN 0.218 nan 8.210 nan 0.000 0.458 209 I N 3.061 123.547 120.570 -0.140 0.000 2.337 209 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 209 I C 0.586 176.662 176.117 -0.068 0.000 1.046 209 I CA -0.095 61.130 61.300 -0.125 0.000 1.324 209 I CB 0.512 38.438 38.000 -0.123 0.000 1.409 209 I HN 0.476 nan 8.210 nan 0.000 0.494 210 Q N 4.735 124.492 119.800 -0.071 0.000 2.402 210 Q HA 0.349 4.689 4.340 -0.000 0.000 0.231 210 Q C 0.695 176.691 176.000 -0.006 0.000 0.888 210 Q CA 0.338 56.111 55.803 -0.050 0.000 0.938 210 Q CB 1.524 30.211 28.738 -0.084 0.000 1.086 210 Q HN 0.942 nan 8.270 nan 0.000 0.543 211 G N 0.194 108.992 108.800 -0.003 0.000 2.680 211 G HA2 0.695 4.655 3.960 -0.000 0.000 0.290 211 G HA3 0.695 4.655 3.960 -0.000 0.000 0.290 211 G C -1.381 173.677 174.900 0.264 0.000 1.355 211 G CA -0.507 44.674 45.100 0.135 0.000 0.903 211 G HN 0.013 nan 8.290 nan 0.000 0.474 212 I N 0.482 121.284 120.570 0.387 0.000 2.466 212 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 212 I C -1.108 175.168 176.117 0.264 0.000 1.026 212 I CA -0.711 60.776 61.300 0.312 0.000 1.078 212 I CB 2.248 40.367 38.000 0.198 0.000 1.249 212 I HN 0.354 nan 8.210 nan 0.000 0.429 213 D N 3.919 124.385 120.400 0.109 0.000 2.554 213 D HA -0.027 4.613 4.640 -0.000 0.000 0.251 213 D C 0.746 177.023 176.300 -0.039 0.000 1.213 213 D CA 0.571 54.388 54.000 -0.304 0.000 0.900 213 D CB 0.773 41.488 40.800 -0.143 0.000 1.135 213 D HN 0.415 nan 8.370 nan 0.000 0.522 214 S N 2.383 118.028 115.700 -0.091 0.000 2.591 214 S HA 0.303 4.773 4.470 -0.000 0.000 0.235 214 S C -0.179 174.560 174.600 0.232 0.000 1.074 214 S CA -0.225 58.101 58.200 0.211 0.000 0.925 214 S CB 0.182 63.566 63.200 0.307 0.000 0.818 214 S HN 0.484 nan 8.310 nan 0.000 0.535 215 F N 0.590 120.505 119.950 -0.058 0.000 2.744 215 F HA 0.681 5.208 4.527 0.001 0.000 0.311 215 F C -1.151 174.662 175.800 0.021 0.000 1.144 215 F CA -1.282 56.679 58.000 -0.064 0.000 0.938 215 F CB 1.088 40.012 39.000 -0.127 0.000 1.292 215 F HN 0.034 nan 8.300 nan 0.000 0.444 216 V N 0.158 120.183 119.914 0.184 0.000 3.103 216 V HA 0.767 4.887 4.120 -0.000 0.000 0.318 216 V C -0.728 175.497 176.094 0.217 0.000 1.114 216 V CA -1.208 61.173 62.300 0.135 0.000 1.020 216 V CB 1.979 33.812 31.823 0.018 0.000 1.085 216 V HN 0.892 nan 8.190 nan 0.000 0.446 217 I N 2.705 123.361 120.570 0.144 0.000 2.377 217 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 217 I C 0.579 176.775 176.117 0.132 0.000 0.987 217 I CA -0.082 61.211 61.300 -0.012 0.000 1.185 217 I CB 1.339 39.049 38.000 -0.485 0.000 1.341 217 I HN 1.080 nan 8.210 nan 0.000 0.455 218 W N 5.204 126.458 121.300 -0.077 0.000 0.900 218 W HA -0.371 4.288 4.660 -0.002 0.000 0.229 218 W C 0.490 177.073 176.519 0.106 0.000 1.073 218 W CA 2.242 59.597 57.345 0.016 0.000 1.115 218 W CB -1.209 28.267 29.460 0.027 0.000 1.738 218 W HN 0.666 nan 8.180 nan 0.000 0.519 219 G N -1.537 107.434 108.800 0.285 0.000 3.454 219 G HA2 0.436 4.396 3.960 -0.000 0.000 0.162 219 G HA3 0.436 4.396 3.960 -0.000 0.000 0.162 219 G C 0.541 175.512 174.900 0.118 0.000 1.223 219 G CA 0.955 46.152 45.100 0.161 0.000 1.394 219 G HN 1.193 nan 8.290 nan 0.000 0.709 220 A N 0.962 123.835 122.820 0.088 0.000 1.973 220 A HA -0.027 4.293 4.320 -0.000 0.000 0.259 220 A C 1.821 179.487 177.584 0.137 0.000 1.242 220 A CA 2.254 54.345 52.037 0.090 0.000 0.825 220 A CB -1.681 17.348 19.000 0.048 0.000 1.049 220 A HN 1.615 nan 8.150 nan 0.000 0.339 221 T N -1.678 113.001 114.554 0.209 0.000 3.023 221 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 221 T C 1.169 175.945 174.700 0.126 0.000 1.093 221 T CA 0.523 62.748 62.100 0.209 0.000 1.129 221 T CB -0.214 68.848 68.868 0.324 0.000 0.899 221 T HN 1.049 nan 8.240 nan 0.000 0.491 222 R N -0.148 120.445 120.500 0.156 0.000 3.963 222 R HA -0.143 4.197 4.340 -0.000 0.000 0.394 222 R C 0.738 177.166 176.300 0.214 0.000 1.131 222 R CA 1.206 57.408 56.100 0.170 0.000 1.059 222 R CB -2.759 27.585 30.300 0.073 0.000 1.614 222 R HN 0.441 nan 8.270 nan 0.000 0.546 223 L N -1.066 120.179 121.223 0.035 0.000 2.577 223 L HA 0.351 4.691 4.340 -0.000 0.000 0.225 223 L C 0.277 176.689 176.870 -0.762 0.000 1.053 223 L CA 0.523 55.082 54.840 -0.468 0.000 0.866 223 L CB 0.255 41.808 42.059 -0.844 0.000 1.132 223 L HN -0.078 nan 8.230 nan 0.000 0.486 224 F N -1.247 118.758 119.950 0.092 0.000 2.613 224 F HA 0.595 5.122 4.527 -0.000 0.000 0.314 224 F C -2.481 173.460 175.800 0.235 0.000 1.075 224 F CA -2.975 55.034 58.000 0.014 0.000 0.945 224 F CB -0.059 38.877 39.000 -0.107 0.000 1.310 224 F HN -0.363 nan 8.300 nan 0.000 0.467 225 P HA 0.178 nan 4.420 nan 0.000 0.274 225 P C -1.143 176.271 177.300 0.191 0.000 1.260 225 P CA -0.204 63.058 63.100 0.270 0.000 0.793 225 P CB 0.595 32.227 31.700 -0.112 0.000 1.048 226 D N -0.626 119.836 120.400 0.104 0.000 2.198 226 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 226 D C -0.665 175.593 176.300 -0.070 0.000 1.010 226 D CA -0.028 54.027 54.000 0.092 0.000 0.880 226 D CB 0.540 41.428 40.800 0.146 0.000 1.209 226 D HN 0.109 nan 8.370 nan 0.000 0.451 227 F N 0.993 120.720 119.950 -0.372 0.000 2.450 227 F HA 0.508 5.036 4.527 0.001 0.000 0.332 227 F C -0.125 175.422 175.800 -0.422 0.000 1.093 227 F CA -0.592 57.145 58.000 -0.438 0.000 1.003 227 F CB 0.958 39.211 39.000 -1.244 0.000 1.151 227 F HN 0.107 nan 8.300 nan 0.000 0.474 228 F N 0.003 119.976 119.950 0.038 0.000 2.576 228 F HA 0.463 4.990 4.527 0.000 0.000 0.313 228 F C 0.166 176.056 175.800 0.150 0.000 1.078 228 F CA -1.066 56.987 58.000 0.088 0.000 0.921 228 F CB 1.842 40.859 39.000 0.028 0.000 1.232 228 F HN 0.229 nan 8.300 nan 0.000 0.459 229 T N 1.703 116.454 114.554 0.327 0.000 2.919 229 T HA 0.171 4.521 4.350 -0.000 0.000 0.302 229 T C 0.184 175.049 174.700 0.274 0.000 1.031 229 T CA -0.432 61.855 62.100 0.312 0.000 1.127 229 T CB 0.441 69.477 68.868 0.280 0.000 0.952 229 T HN 0.455 nan 8.240 nan 0.000 0.540 230 R N 3.217 123.838 120.500 0.201 0.000 2.296 230 R HA 0.264 4.604 4.340 -0.000 0.000 0.327 230 R C 0.905 177.280 176.300 0.126 0.000 1.137 230 R CA -0.288 55.867 56.100 0.090 0.000 1.020 230 R CB -0.181 30.088 30.300 -0.052 0.000 1.110 230 R HN 0.528 nan 8.270 nan 0.000 0.499 231 V N 3.904 123.921 119.914 0.173 0.000 2.380 231 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 231 V C 2.324 178.488 176.094 0.118 0.000 1.063 231 V CA 2.215 64.651 62.300 0.227 0.000 1.055 231 V CB -0.725 31.188 31.823 0.150 0.000 0.657 231 V HN 0.871 nan 8.190 nan 0.000 0.455 232 A N -0.284 122.536 122.820 -0.000 0.000 2.131 232 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 232 A C 2.175 179.679 177.584 -0.134 0.000 1.158 232 A CA 1.480 53.488 52.037 -0.049 0.000 0.665 232 A CB -0.524 18.444 19.000 -0.054 0.000 0.795 232 A HN 0.567 nan 8.150 nan 0.000 0.460 233 L N -2.323 118.705 121.223 -0.325 0.000 2.156 233 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 233 L C 1.369 177.939 176.870 -0.498 0.000 1.095 233 L CA 1.056 55.547 54.840 -0.582 0.000 0.770 233 L CB -0.407 40.936 42.059 -1.193 0.000 0.914 233 L HN 0.604 nan 8.230 nan 0.000 0.439 234 Y N -2.530 117.825 120.300 0.091 0.000 2.636 234 Y HA 0.193 4.742 4.550 -0.000 0.000 0.260 234 Y C 1.816 177.837 175.900 0.201 0.000 1.177 234 Y CA -0.422 57.792 58.100 0.190 0.000 1.209 234 Y CB -0.607 38.021 38.460 0.281 0.000 1.166 234 Y HN -0.204 nan 8.280 nan 0.000 0.531 235 V N 0.084 120.100 119.914 0.170 0.000 2.332 235 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 235 V C 1.748 177.878 176.094 0.060 0.000 1.055 235 V CA 2.231 64.584 62.300 0.087 0.000 1.038 235 V CB -0.214 31.624 31.823 0.025 0.000 0.651 235 V HN 0.391 nan 8.190 nan 0.000 0.450 236 D N -1.318 119.134 120.400 0.086 0.000 2.117 236 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 236 D C 1.717 178.073 176.300 0.093 0.000 0.987 236 D CA 1.362 55.401 54.000 0.064 0.000 0.829 236 D CB -0.274 40.568 40.800 0.070 0.000 0.961 236 D HN 0.671 nan 8.370 nan 0.000 0.460 237 W N 1.755 123.056 121.300 0.001 0.000 2.355 237 W HA -0.076 4.585 4.660 0.001 0.000 0.309 237 W C 2.023 178.493 176.519 -0.081 0.000 1.206 237 W CA 1.025 58.364 57.345 -0.010 0.000 1.284 237 W CB -0.533 28.965 29.460 0.063 0.000 1.145 237 W HN -0.135 nan 8.180 nan 0.000 0.502 238 I N 0.794 121.171 120.570 -0.322 0.000 2.286 238 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 238 I C 2.631 178.392 176.117 -0.593 0.000 1.115 238 I CA 1.417 62.323 61.300 -0.658 0.000 1.392 238 I CB -0.646 37.165 38.000 -0.314 0.000 1.065 238 I HN -0.004 nan 8.210 nan 0.000 0.418 239 R N 0.751 121.040 120.500 -0.352 0.000 2.066 239 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 239 R C 2.589 178.693 176.300 -0.327 0.000 1.131 239 R CA 1.891 57.813 56.100 -0.298 0.000 0.955 239 R CB -0.564 29.638 30.300 -0.164 0.000 0.851 239 R HN 0.456 nan 8.270 nan 0.000 0.432 240 S N 0.072 115.602 115.700 -0.283 0.000 2.383 240 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 240 S C 1.992 176.366 174.600 -0.376 0.000 1.026 240 S CA 1.516 59.572 58.200 -0.240 0.000 0.981 240 S CB -0.430 62.697 63.200 -0.121 0.000 0.818 240 S HN 0.168 nan 8.310 nan 0.000 0.472 241 T N 2.217 116.394 114.554 -0.629 0.000 2.867 241 T HA 0.171 4.521 4.350 -0.000 0.000 0.268 241 T C 1.198 175.363 174.700 -0.891 0.000 1.057 241 T CA 0.783 62.371 62.100 -0.853 0.000 1.136 241 T CB -0.333 67.750 68.868 -1.309 0.000 0.874 241 T HN 0.182 nan 8.240 nan 0.000 0.466 242 L N 0.602 121.301 121.223 -0.874 0.000 2.599 242 L HA 0.342 4.682 4.340 -0.000 0.000 0.230 242 L C 0.916 177.498 176.870 -0.480 0.000 1.141 242 L CA 0.567 54.861 54.840 -0.911 0.000 0.877 242 L CB -1.086 40.404 42.059 -0.950 0.000 1.009 242 L HN 0.180 nan 8.230 nan 0.000 0.447 243 R N 0.000 120.279 120.500 -0.368 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 55.975 56.100 -0.209 0.000 0.921 243 R CB 0.000 30.220 30.300 -0.134 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535