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 3pxv_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXXNETLKVI AERYSCRDFK NEXPSDELLQ AIAEAAIQAP SGXNRQAWRV DATA SEQUENCE IVVKNKELXQ EXEAEGLAYL AGXEDQSSYN RIXERGGRLF YGAPCXIVVP DATA SEQUENCE IDPTQYGPAL VDCGILCQTI ALAATSLGIA NIXCGYTGLA FASGLRAEEF DATA SEQUENCE SKRLGFPEGY AFGCSVLLGH ANTTKPPHVP DKDKITYVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.904 174.900 0.006 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 E N -0.630 119.571 120.200 0.002 0.000 2.077 4 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 4 E C 0.687 177.288 176.600 0.001 0.000 0.989 4 E CA 2.158 58.559 56.400 0.002 0.000 0.800 4 E CB -0.233 29.468 29.700 0.003 0.000 0.746 4 E HN 0.665 nan 8.360 nan 0.000 0.452 5 T N 1.708 116.262 114.554 0.000 0.000 2.674 5 T HA -0.137 4.212 4.350 -0.001 0.000 0.265 5 T C 1.993 176.693 174.700 -0.001 0.000 1.039 5 T CA 0.879 62.978 62.100 -0.001 0.000 1.150 5 T CB -0.292 68.575 68.868 -0.002 0.000 0.864 5 T HN 0.088 nan 8.240 nan 0.000 0.427 6 L N 1.005 122.228 121.223 -0.000 0.000 2.081 6 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 6 L C 2.885 179.754 176.870 -0.001 0.000 1.080 6 L CA 1.451 56.291 54.840 -0.000 0.000 0.754 6 L CB -0.644 41.416 42.059 0.001 0.000 0.893 6 L HN 0.179 nan 8.230 nan 0.000 0.433 7 K N -0.172 120.227 120.400 -0.000 0.000 2.097 7 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 7 K C 1.896 178.499 176.600 0.004 0.000 1.050 7 K CA 1.229 57.516 56.287 0.000 0.000 0.938 7 K CB -0.471 32.029 32.500 0.002 0.000 0.718 7 K HN 0.246 nan 8.250 nan 0.000 0.442 8 V N 1.161 121.078 119.914 0.005 0.000 2.343 8 V HA -0.153 3.966 4.120 -0.001 0.000 0.247 8 V C 2.348 178.445 176.094 0.006 0.000 1.051 8 V CA 2.160 64.464 62.300 0.008 0.000 1.036 8 V CB -0.467 31.357 31.823 0.003 0.000 0.654 8 V HN 0.420 nan 8.190 nan 0.000 0.451 9 I N 0.485 121.055 120.570 0.001 0.000 2.226 9 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 9 I C 2.603 178.719 176.117 -0.003 0.000 1.100 9 I CA 1.556 62.857 61.300 0.001 0.000 1.374 9 I CB -0.525 37.475 38.000 -0.000 0.000 1.057 9 I HN 0.290 nan 8.210 nan 0.000 0.413 10 A N 0.889 123.704 122.820 -0.009 0.000 1.929 10 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 10 A C 2.242 179.814 177.584 -0.019 0.000 1.176 10 A CA 1.619 53.640 52.037 -0.026 0.000 0.628 10 A CB -0.521 18.465 19.000 -0.024 0.000 0.816 10 A HN 0.632 nan 8.150 nan 0.000 0.444 11 E N -0.434 119.773 120.200 0.011 0.000 2.318 11 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 11 E C 1.165 177.837 176.600 0.120 0.000 0.998 11 E CA -0.516 55.911 56.400 0.046 0.000 0.859 11 E CB -0.362 29.365 29.700 0.045 0.000 0.812 11 E HN 0.429 nan 8.360 nan 0.000 0.492 12 R N 1.280 121.826 120.500 0.075 0.000 2.537 12 R HA -0.047 4.293 4.340 -0.001 0.000 0.281 12 R C -1.096 175.278 176.300 0.122 0.000 0.988 12 R CA 0.513 56.648 56.100 0.059 0.000 1.077 12 R CB 0.145 30.450 30.300 0.008 0.000 0.932 12 R HN 0.231 nan 8.270 nan 0.000 0.409 13 Y N -0.589 119.704 120.300 -0.011 0.000 2.615 13 Y HA 0.421 4.971 4.550 -0.001 0.000 0.341 13 Y C -1.194 174.703 175.900 -0.006 0.000 1.089 13 Y CA -1.176 56.918 58.100 -0.009 0.000 1.049 13 Y CB 1.100 39.539 38.460 -0.034 0.000 1.296 13 Y HN 0.340 nan 8.280 nan 0.000 0.470 14 S N 1.782 117.500 115.700 0.029 0.000 2.416 14 S HA 0.263 4.732 4.470 -0.001 0.000 0.287 14 S C -0.542 174.018 174.600 -0.067 0.000 1.139 14 S CA -0.601 57.560 58.200 -0.065 0.000 1.058 14 S CB 0.031 63.246 63.200 0.025 0.000 0.967 14 S HN 0.833 nan 8.310 nan 0.000 0.495 15 C N 5.276 124.413 119.300 -0.272 0.000 2.514 15 C HA 0.443 4.903 4.460 -0.001 0.000 0.392 15 C C 1.091 175.887 174.990 -0.324 0.000 1.294 15 C CA -0.477 58.366 59.018 -0.292 0.000 1.957 15 C CB -0.580 26.754 27.740 -0.678 0.000 2.541 15 C HN 0.952 nan 8.230 nan 0.000 0.569 16 R N 2.529 122.791 120.500 -0.395 0.000 2.659 16 R HA 0.255 4.594 4.340 -0.001 0.000 0.418 16 R C -1.129 174.987 176.300 -0.307 0.000 1.076 16 R CA -0.042 55.626 56.100 -0.720 0.000 1.093 16 R CB 0.178 29.908 30.300 -0.950 0.000 1.400 16 R HN 0.711 nan 8.270 nan 0.000 0.583 17 D N 0.266 120.526 120.400 -0.234 0.000 2.318 17 D HA 0.154 4.793 4.640 -0.001 0.000 0.233 17 D C -1.285 174.936 176.300 -0.131 0.000 1.348 17 D CA -0.307 53.666 54.000 -0.045 0.000 0.983 17 D CB 0.318 41.095 40.800 -0.038 0.000 1.416 17 D HN -0.131 nan 8.370 nan 0.000 0.558 18 F N 1.653 121.680 119.950 0.129 0.000 2.422 18 F HA 0.476 5.002 4.527 -0.001 0.000 0.333 18 F C 1.351 177.216 175.800 0.109 0.000 1.095 18 F CA -0.656 57.414 58.000 0.116 0.000 1.038 18 F CB 1.468 40.538 39.000 0.118 0.000 1.156 18 F HN -0.159 nan 8.300 nan 0.000 0.483 19 K N 1.038 121.615 120.400 0.294 0.000 2.138 19 K HA 0.095 4.415 4.320 -0.001 0.000 0.251 19 K C 0.717 177.445 176.600 0.214 0.000 1.015 19 K CA -0.367 56.045 56.287 0.208 0.000 0.917 19 K CB 0.493 33.100 32.500 0.179 0.000 1.021 19 K HN 0.616 nan 8.250 nan 0.000 0.485 20 N N 0.923 119.711 118.700 0.148 0.000 2.398 20 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 20 N C -0.144 175.434 175.510 0.114 0.000 1.122 20 N CA 0.348 53.469 53.050 0.119 0.000 0.866 20 N CB -0.044 38.495 38.487 0.086 0.000 0.970 20 N HN 0.466 nan 8.380 nan 0.000 0.462 24 S N -0.130 115.606 115.700 0.061 0.000 2.573 24 S HA 0.066 4.535 4.470 -0.001 0.000 0.277 24 S C 0.630 175.241 174.600 0.019 0.000 1.346 24 S CA 0.141 58.366 58.200 0.041 0.000 1.034 24 S CB 0.550 63.776 63.200 0.044 0.000 0.879 24 S HN 0.367 nan 8.310 nan 0.000 0.528 25 D N 0.933 121.341 120.400 0.015 0.000 2.218 25 D HA -0.109 4.530 4.640 -0.001 0.000 0.204 25 D C 1.672 177.974 176.300 0.004 0.000 0.976 25 D CA 1.336 55.340 54.000 0.006 0.000 0.853 25 D CB -0.209 40.595 40.800 0.007 0.000 0.939 25 D HN 0.890 nan 8.370 nan 0.000 0.481 26 E N 0.176 120.382 120.200 0.009 0.000 2.047 26 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 26 E C 2.214 178.816 176.600 0.003 0.000 0.987 26 E CA 0.486 56.890 56.400 0.008 0.000 0.799 26 E CB 0.038 29.745 29.700 0.012 0.000 0.752 26 E HN 0.216 nan 8.360 nan 0.000 0.449 27 L N 0.484 121.709 121.223 0.005 0.000 2.072 27 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 27 L C 2.532 179.392 176.870 -0.017 0.000 1.079 27 L CA 0.613 55.451 54.840 -0.004 0.000 0.752 27 L CB -0.287 41.772 42.059 0.000 0.000 0.906 27 L HN 0.233 nan 8.230 nan 0.000 0.436 28 L N -0.570 120.642 121.223 -0.019 0.000 2.046 28 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 28 L C 2.701 179.556 176.870 -0.025 0.000 1.077 28 L CA 0.958 55.781 54.840 -0.029 0.000 0.747 28 L CB -0.440 41.603 42.059 -0.027 0.000 0.896 28 L HN 0.291 nan 8.230 nan 0.000 0.432 29 Q N 0.485 120.276 119.800 -0.015 0.000 2.084 29 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 29 Q C 2.181 178.172 176.000 -0.016 0.000 0.978 29 Q CA 2.200 57.995 55.803 -0.012 0.000 0.844 29 Q CB -0.317 28.418 28.738 -0.005 0.000 0.898 29 Q HN 0.424 nan 8.270 nan 0.000 0.426 30 A N -0.029 122.782 122.820 -0.015 0.000 1.972 30 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 30 A C 2.151 179.718 177.584 -0.028 0.000 1.169 30 A CA 1.377 53.404 52.037 -0.017 0.000 0.635 30 A CB -0.641 18.352 19.000 -0.012 0.000 0.810 30 A HN 0.477 nan 8.150 nan 0.000 0.446 31 I N -0.471 120.078 120.570 -0.036 0.000 2.286 31 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 31 I C 2.947 179.025 176.117 -0.064 0.000 1.104 31 I CA 0.980 62.249 61.300 -0.051 0.000 1.397 31 I CB -0.330 37.636 38.000 -0.057 0.000 1.072 31 I HN 0.346 nan 8.210 nan 0.000 0.417 32 A N 0.435 123.222 122.820 -0.056 0.000 1.933 32 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 32 A C 2.189 179.741 177.584 -0.054 0.000 1.175 32 A CA 1.987 53.988 52.037 -0.060 0.000 0.628 32 A CB -0.485 18.492 19.000 -0.039 0.000 0.814 32 A HN 0.422 nan 8.150 nan 0.000 0.444 33 E N 0.312 120.491 120.200 -0.036 0.000 2.106 33 E HA -0.002 4.347 4.350 -0.001 0.000 0.192 33 E C 1.930 178.510 176.600 -0.034 0.000 0.984 33 E CA 1.423 57.809 56.400 -0.022 0.000 0.806 33 E CB -0.422 29.271 29.700 -0.012 0.000 0.750 33 E HN 0.451 nan 8.360 nan 0.000 0.458 34 A N 0.897 123.689 122.820 -0.048 0.000 1.898 34 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 34 A C 2.453 179.982 177.584 -0.092 0.000 1.181 34 A CA 1.851 53.854 52.037 -0.056 0.000 0.620 34 A CB -1.058 17.908 19.000 -0.057 0.000 0.819 34 A HN 0.391 nan 8.150 nan 0.000 0.442 35 A N 1.038 123.780 122.820 -0.130 0.000 1.873 35 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 35 A C 2.101 179.513 177.584 -0.286 0.000 1.193 35 A CA 1.831 53.728 52.037 -0.233 0.000 0.629 35 A CB -0.976 17.872 19.000 -0.254 0.000 0.826 35 A HN 1.079 nan 8.150 nan 0.000 0.447 36 I N -3.008 117.469 120.570 -0.155 0.000 2.916 36 I HA -0.154 4.016 4.170 -0.001 0.000 0.267 36 I C 1.585 177.760 176.117 0.096 0.000 1.263 36 I CA 1.465 62.769 61.300 0.008 0.000 1.471 36 I CB -0.450 37.624 38.000 0.125 0.000 1.089 36 I HN 0.335 nan 8.210 nan 0.000 0.468 37 Q N 1.847 121.655 119.800 0.013 0.000 2.403 37 Q HA 0.338 4.677 4.340 -0.001 0.000 0.203 37 Q C 0.931 176.952 176.000 0.034 0.000 0.932 37 Q CA 0.059 55.882 55.803 0.034 0.000 0.945 37 Q CB 0.227 28.969 28.738 0.006 0.000 1.045 37 Q HN 0.671 nan 8.270 nan 0.000 0.511 38 A N 2.959 125.782 122.820 0.004 0.000 2.477 38 A HA 0.264 4.584 4.320 -0.001 0.000 0.246 38 A C -2.083 175.590 177.584 0.149 0.000 1.078 38 A CA -1.088 50.956 52.037 0.010 0.000 0.770 38 A CB -0.111 18.803 19.000 -0.144 0.000 1.011 38 A HN 0.029 nan 8.150 nan 0.000 0.494 39 P HA 0.376 nan 4.420 nan 0.000 0.277 39 P C -0.529 176.865 177.300 0.155 0.000 1.240 39 P CA -0.185 62.980 63.100 0.109 0.000 0.798 39 P CB 1.272 33.004 31.700 0.053 0.000 0.979 40 S N -0.406 115.368 115.700 0.123 0.000 2.564 40 S HA 0.709 5.178 4.470 -0.001 0.000 0.274 40 S C 0.247 174.857 174.600 0.017 0.000 1.124 40 S CA -0.749 57.510 58.200 0.099 0.000 0.869 40 S CB 1.189 64.450 63.200 0.102 0.000 1.105 40 S HN 0.587 nan 8.310 nan 0.000 0.472 44 R N 0.447 120.849 120.500 -0.162 0.000 2.148 44 R HA 0.063 4.402 4.340 -0.001 0.000 0.227 44 R C -0.076 176.002 176.300 -0.370 0.000 1.103 44 R CA 0.903 56.879 56.100 -0.206 0.000 0.983 44 R CB -0.460 29.741 30.300 -0.164 0.000 0.874 44 R HN 0.250 nan 8.270 nan 0.000 0.451 45 Q N 0.090 119.545 119.800 -0.575 0.000 2.431 45 Q HA -0.180 4.159 4.340 -0.001 0.000 0.344 45 Q C -0.418 174.906 176.000 -1.127 0.000 1.384 45 Q CA 0.243 55.252 55.803 -1.324 0.000 0.984 45 Q CB -1.274 26.722 28.738 -1.236 0.000 1.204 45 Q HN 0.619 nan 8.270 nan 0.000 0.392 46 A N 1.159 123.538 122.820 -0.736 0.000 3.033 46 A HA 0.294 4.613 4.320 -0.001 0.000 0.250 46 A C 0.012 177.503 177.584 -0.156 0.000 1.633 46 A CA -0.149 51.679 52.037 -0.348 0.000 1.290 46 A CB -0.610 18.225 19.000 -0.274 0.000 1.048 46 A HN 0.569 nan 8.150 nan 0.000 0.648 47 W N -1.231 120.127 121.300 0.096 0.000 2.988 47 W HA 0.758 5.417 4.660 -0.002 0.000 0.355 47 W C -0.983 175.579 176.519 0.071 0.000 1.233 47 W CA -1.148 56.247 57.345 0.084 0.000 1.176 47 W CB 0.748 30.175 29.460 -0.054 0.000 1.477 47 W HN -0.012 nan 8.180 nan 0.000 0.582 48 R N 0.401 121.158 120.500 0.428 0.000 2.799 48 R HA 0.553 4.893 4.340 -0.001 0.000 0.270 48 R C -1.389 174.969 176.300 0.097 0.000 1.010 48 R CA -1.180 55.071 56.100 0.251 0.000 0.916 48 R CB 2.236 32.570 30.300 0.056 0.000 1.228 48 R HN 0.367 nan 8.270 nan 0.000 0.469 49 V N 3.246 123.191 119.914 0.052 0.000 2.266 49 V HA 0.411 4.531 4.120 -0.001 0.000 0.271 49 V C 0.171 176.266 176.094 0.003 0.000 1.032 49 V CA -0.484 61.796 62.300 -0.033 0.000 0.806 49 V CB 0.745 32.523 31.823 -0.074 0.000 1.052 49 V HN 0.488 nan 8.190 nan 0.000 0.449 50 I N 4.739 125.322 120.570 0.020 0.000 2.291 50 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 50 I C -0.042 176.093 176.117 0.030 0.000 1.050 50 I CA -0.543 60.791 61.300 0.057 0.000 1.245 50 I CB 1.508 39.592 38.000 0.140 0.000 1.405 50 I HN 0.236 nan 8.210 nan 0.000 0.478 51 V N 7.838 127.758 119.914 0.011 0.000 2.387 51 V HA 0.113 4.232 4.120 -0.001 0.000 0.260 51 V C 0.352 176.444 176.094 -0.005 0.000 1.054 51 V CA -0.410 61.883 62.300 -0.012 0.000 0.967 51 V CB 1.009 32.821 31.823 -0.018 0.000 1.036 51 V HN 0.384 nan 8.190 nan 0.000 0.481 52 V N 6.367 126.270 119.914 -0.019 0.000 2.364 52 V HA 0.324 4.443 4.120 -0.001 0.000 0.272 52 V C 0.755 176.824 176.094 -0.042 0.000 1.036 52 V CA -0.370 61.918 62.300 -0.021 0.000 0.880 52 V CB 1.156 32.961 31.823 -0.030 0.000 0.991 52 V HN 0.870 nan 8.190 nan 0.000 0.460 53 K N 2.435 122.820 120.400 -0.024 0.000 2.402 53 K HA 0.195 4.514 4.320 -0.001 0.000 0.204 53 K C 0.648 177.240 176.600 -0.013 0.000 1.056 53 K CA -0.198 56.075 56.287 -0.024 0.000 1.069 53 K CB 0.434 32.926 32.500 -0.013 0.000 0.888 53 K HN 0.556 nan 8.250 nan 0.000 0.546 54 N N 2.333 121.029 118.700 -0.007 0.000 2.401 54 N HA 0.004 4.743 4.740 -0.001 0.000 0.255 54 N C 0.465 175.978 175.510 0.005 0.000 1.110 54 N CA 0.288 53.341 53.050 0.005 0.000 0.949 54 N CB 1.049 39.544 38.487 0.014 0.000 1.110 54 N HN 0.068 nan 8.380 nan 0.000 0.490 55 K N 2.915 123.322 120.400 0.011 0.000 2.026 55 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 55 K C 1.307 177.924 176.600 0.028 0.000 1.048 55 K CA 1.419 57.717 56.287 0.018 0.000 0.929 55 K CB 0.099 32.611 32.500 0.021 0.000 0.713 55 K HN 0.511 nan 8.250 nan 0.000 0.439 56 E N 0.968 121.184 120.200 0.028 0.000 2.051 56 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 56 E C 0.749 177.377 176.600 0.046 0.000 0.991 56 E CA 0.741 57.162 56.400 0.034 0.000 0.799 56 E CB -0.336 29.383 29.700 0.031 0.000 0.748 56 E HN 0.201 nan 8.360 nan 0.000 0.449 63 A N 1.191 123.893 122.820 -0.197 0.000 1.972 63 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 63 A C 1.907 179.443 177.584 -0.080 0.000 1.169 63 A CA 2.056 54.025 52.037 -0.114 0.000 0.635 63 A CB -0.479 18.488 19.000 -0.056 0.000 0.810 63 A HN 0.311 nan 8.150 nan 0.000 0.446 64 E N 0.065 120.223 120.200 -0.070 0.000 2.107 64 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 64 E C 1.982 178.556 176.600 -0.043 0.000 0.982 64 E CA 1.441 57.832 56.400 -0.014 0.000 0.809 64 E CB -0.787 28.962 29.700 0.081 0.000 0.756 64 E HN 0.368 nan 8.360 nan 0.000 0.459 65 G N 0.977 109.698 108.800 -0.131 0.000 2.433 65 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 65 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 65 G C 1.623 176.475 174.900 -0.078 0.000 1.186 65 G CA 0.943 45.972 45.100 -0.118 0.000 0.779 65 G HN 0.311 nan 8.290 nan 0.000 0.543 66 L N 0.731 121.877 121.223 -0.128 0.000 2.079 66 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 66 L C 3.402 180.250 176.870 -0.037 0.000 1.081 66 L CA 1.039 55.849 54.840 -0.050 0.000 0.752 66 L CB -0.365 41.678 42.059 -0.026 0.000 0.896 66 L HN 0.335 nan 8.230 nan 0.000 0.433 67 A N -1.071 121.719 122.820 -0.051 0.000 1.969 67 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 67 A C 2.130 179.678 177.584 -0.060 0.000 1.169 67 A CA 1.321 53.308 52.037 -0.082 0.000 0.635 67 A CB -0.721 18.255 19.000 -0.040 0.000 0.810 67 A HN 0.442 nan 8.150 nan 0.000 0.445 68 Y N 0.519 120.757 120.300 -0.104 0.000 2.163 68 Y HA -0.125 4.424 4.550 -0.002 0.000 0.288 68 Y C 2.021 177.869 175.900 -0.087 0.000 1.136 68 Y CA 1.748 59.803 58.100 -0.075 0.000 1.147 68 Y CB -0.277 38.160 38.460 -0.037 0.000 0.987 68 Y HN 0.217 nan 8.280 nan 0.000 0.509 69 L N -0.563 120.658 121.223 -0.003 0.000 2.079 69 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 69 L C 2.615 179.357 176.870 -0.213 0.000 1.081 69 L CA 1.288 56.096 54.840 -0.053 0.000 0.752 69 L CB -0.989 41.100 42.059 0.050 0.000 0.896 69 L HN 0.303 nan 8.230 nan 0.000 0.433 70 A N -0.114 122.430 122.820 -0.461 0.000 2.119 70 A HA 0.128 4.447 4.320 -0.001 0.000 0.217 70 A C 1.405 178.733 177.584 -0.427 0.000 1.153 70 A CA 0.964 52.521 52.037 -0.799 0.000 0.692 70 A CB -0.768 17.523 19.000 -1.181 0.000 0.799 70 A HN 0.389 nan 8.150 nan 0.000 0.458 74 D N 2.341 122.724 120.400 -0.029 0.000 2.412 74 D HA 0.148 4.788 4.640 -0.001 0.000 0.224 74 D C 0.394 176.694 176.300 0.001 0.000 1.093 74 D CA -0.027 53.969 54.000 -0.006 0.000 0.850 74 D CB 1.633 42.437 40.800 0.007 0.000 1.046 74 D HN 0.054 nan 8.370 nan 0.000 0.507 75 Q N 1.132 120.940 119.800 0.015 0.000 2.403 75 Q HA -0.019 4.321 4.340 -0.001 0.000 0.203 75 Q C 1.207 177.269 176.000 0.104 0.000 0.932 75 Q CA 0.121 55.956 55.803 0.055 0.000 0.945 75 Q CB 0.337 29.109 28.738 0.056 0.000 1.045 75 Q HN 0.267 nan 8.270 nan 0.000 0.511 76 S N -0.273 115.466 115.700 0.065 0.000 2.365 76 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 76 S C 1.893 176.532 174.600 0.065 0.000 1.039 76 S CA 1.600 59.834 58.200 0.058 0.000 1.033 76 S CB -0.258 62.968 63.200 0.044 0.000 0.887 76 S HN 0.366 nan 8.310 nan 0.000 0.447 77 S N 0.283 116.032 115.700 0.080 0.000 2.370 77 S HA -0.129 4.340 4.470 -0.001 0.000 0.226 77 S C 1.660 176.304 174.600 0.073 0.000 1.033 77 S CA 1.389 59.643 58.200 0.089 0.000 1.011 77 S CB -0.480 62.789 63.200 0.116 0.000 0.852 77 S HN 0.648 nan 8.310 nan 0.000 0.457 78 Y N 2.995 123.272 120.300 -0.038 0.000 2.224 78 Y HA -0.117 4.433 4.550 -0.001 0.000 0.289 78 Y C 1.924 177.794 175.900 -0.050 0.000 1.146 78 Y CA 1.428 59.487 58.100 -0.069 0.000 1.182 78 Y CB -0.455 37.961 38.460 -0.073 0.000 0.983 78 Y HN 0.182 nan 8.280 nan 0.000 0.524 79 N N 0.300 118.942 118.700 -0.096 0.000 2.216 79 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 79 N C 2.258 177.678 175.510 -0.150 0.000 1.017 79 N CA 1.855 54.800 53.050 -0.176 0.000 0.861 79 N CB -0.564 37.910 38.487 -0.022 0.000 0.986 79 N HN 0.517 nan 8.380 nan 0.000 0.428 80 R N 1.263 121.721 120.500 -0.070 0.000 2.120 80 R HA 0.060 4.399 4.340 -0.001 0.000 0.234 80 R C 1.568 177.835 176.300 -0.056 0.000 1.123 80 R CA 0.697 56.777 56.100 -0.034 0.000 0.975 80 R CB -1.260 29.051 30.300 0.018 0.000 0.866 80 R HN 0.204 nan 8.270 nan 0.000 0.446 84 R N 0.125 120.616 120.500 -0.014 0.000 2.633 84 R HA 0.710 5.050 4.340 -0.001 0.000 0.348 84 R C 1.685 178.021 176.300 0.061 0.000 1.100 84 R CA 1.196 57.317 56.100 0.035 0.000 1.068 84 R CB -0.472 29.872 30.300 0.072 0.000 1.351 84 R HN 1.777 nan 8.270 nan 0.000 0.575 85 G N -2.079 106.732 108.800 0.020 0.000 2.380 85 G HA2 0.134 4.093 3.960 -0.001 0.000 0.197 85 G HA3 0.134 4.093 3.960 -0.001 0.000 0.197 85 G C 1.375 176.266 174.900 -0.017 0.000 1.001 85 G CA 0.582 45.701 45.100 0.031 0.000 0.668 85 G HN 1.875 nan 8.290 nan 0.000 0.483 86 G N -0.220 108.538 108.800 -0.071 0.000 2.155 86 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.257 86 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.257 86 G C 0.247 175.060 174.900 -0.145 0.000 0.983 86 G CA 1.306 46.330 45.100 -0.126 0.000 0.676 86 G HN 0.950 nan 8.290 nan 0.000 0.528 87 R N -1.084 119.321 120.500 -0.160 0.000 2.514 87 R HA 0.627 4.966 4.340 -0.001 0.000 0.301 87 R C 0.781 176.787 176.300 -0.491 0.000 0.962 87 R CA -1.009 54.941 56.100 -0.251 0.000 0.882 87 R CB 1.254 31.478 30.300 -0.126 0.000 1.143 87 R HN 0.064 nan 8.270 nan 0.000 0.452 88 L N 1.805 122.690 121.223 -0.564 0.000 2.298 88 L HA 0.167 4.506 4.340 -0.001 0.000 0.209 88 L C 0.831 177.359 176.870 -0.571 0.000 1.084 88 L CA 1.468 55.926 54.840 -0.637 0.000 0.816 88 L CB 0.159 41.775 42.059 -0.739 0.000 0.967 88 L HN 0.605 nan 8.230 nan 0.000 0.460 89 F N -2.166 117.571 119.950 -0.354 0.000 2.695 89 F HA 0.218 4.744 4.527 -0.001 0.000 0.303 89 F C 0.192 176.000 175.800 0.013 0.000 1.091 89 F CA -1.253 56.644 58.000 -0.171 0.000 1.300 89 F CB -0.977 37.964 39.000 -0.098 0.000 1.071 89 F HN -0.056 nan 8.300 nan 0.000 0.578 90 Y N 0.016 120.477 120.300 0.268 0.000 3.491 90 Y HA -0.116 4.434 4.550 -0.001 0.000 0.215 90 Y C 1.629 177.721 175.900 0.319 0.000 1.219 90 Y CA 0.229 58.498 58.100 0.281 0.000 1.485 90 Y CB -1.979 36.702 38.460 0.368 0.000 1.450 90 Y HN 0.327 nan 8.280 nan 0.000 0.603 91 G N -1.630 107.351 108.800 0.302 0.000 2.153 91 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.252 91 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.252 91 G C 0.459 175.466 174.900 0.178 0.000 0.994 91 G CA 0.084 45.324 45.100 0.233 0.000 0.698 91 G HN 1.639 nan 8.290 nan 0.000 0.521 92 A N 0.602 123.449 122.820 0.044 0.000 2.511 92 A HA 0.594 4.913 4.320 -0.001 0.000 0.242 92 A C 0.177 177.669 177.584 -0.153 0.000 1.069 92 A CA -0.056 51.776 52.037 -0.342 0.000 0.763 92 A CB 0.534 19.113 19.000 -0.702 0.000 1.001 92 A HN 0.232 nan 8.150 nan 0.000 0.498 93 P HA 0.072 nan 4.420 nan 0.000 0.235 93 P C 0.328 177.569 177.300 -0.099 0.000 1.177 93 P CA 0.974 64.037 63.100 -0.062 0.000 0.785 93 P CB -0.356 31.336 31.700 -0.013 0.000 0.885 97 V N 6.467 126.396 119.914 0.025 0.000 2.427 97 V HA 0.414 4.533 4.120 -0.001 0.000 0.286 97 V C -0.082 176.009 176.094 -0.005 0.000 1.034 97 V CA -0.611 61.746 62.300 0.095 0.000 0.893 97 V CB 2.032 34.032 31.823 0.295 0.000 0.982 97 V HN 0.417 nan 8.190 nan 0.000 0.452 98 V N 7.940 127.771 119.914 -0.139 0.000 2.257 98 V HA 0.319 4.438 4.120 -0.001 0.000 0.269 98 V C -2.038 173.855 176.094 -0.335 0.000 1.040 98 V CA -1.510 60.660 62.300 -0.216 0.000 0.813 98 V CB 1.226 32.895 31.823 -0.256 0.000 1.065 98 V HN 0.734 nan 8.190 nan 0.000 0.457 99 P HA 0.512 nan 4.420 nan 0.000 0.276 99 P C -0.584 176.607 177.300 -0.182 0.000 1.252 99 P CA -0.220 62.547 63.100 -0.554 0.000 0.802 99 P CB 1.790 32.813 31.700 -1.127 0.000 1.035 100 I N -3.326 117.080 120.570 -0.273 0.000 2.994 100 I HA 0.516 4.685 4.170 -0.001 0.000 0.306 100 I C -0.985 174.593 176.117 -0.898 0.000 1.195 100 I CA -1.211 59.838 61.300 -0.419 0.000 1.001 100 I CB 2.436 40.276 38.000 -0.266 0.000 1.244 100 I HN 0.033 nan 8.210 nan 0.000 0.437 101 D N 5.479 125.219 120.400 -1.100 0.000 2.325 101 D HA 0.303 4.942 4.640 -0.001 0.000 0.251 101 D C -1.790 174.273 176.300 -0.395 0.000 1.196 101 D CA -2.141 51.302 54.000 -0.929 0.000 0.866 101 D CB 1.705 42.076 40.800 -0.714 0.000 1.101 101 D HN 0.386 nan 8.370 nan 0.000 0.476 102 P HA -0.036 nan 4.420 nan 0.000 0.241 102 P C 1.115 178.414 177.300 -0.000 0.000 1.191 102 P CA 0.544 63.604 63.100 -0.065 0.000 0.771 102 P CB -0.014 31.680 31.700 -0.009 0.000 0.929 103 T N -3.046 111.479 114.554 -0.047 0.000 2.995 103 T HA -0.086 4.263 4.350 -0.001 0.000 0.269 103 T C 1.418 176.116 174.700 -0.003 0.000 1.091 103 T CA 0.800 62.892 62.100 -0.013 0.000 1.128 103 T CB -0.754 68.100 68.868 -0.023 0.000 0.891 103 T HN 0.098 nan 8.240 nan 0.000 0.492 104 Q N 0.064 119.840 119.800 -0.040 0.000 2.228 104 Q HA 0.160 4.499 4.340 -0.001 0.000 0.211 104 Q C 0.495 176.486 176.000 -0.015 0.000 0.890 104 Q CA -0.410 55.367 55.803 -0.043 0.000 0.953 104 Q CB -0.560 28.117 28.738 -0.103 0.000 1.053 104 Q HN 0.596 nan 8.270 nan 0.000 0.471 105 Y N 2.211 122.469 120.300 -0.071 0.000 1.368 105 Y HA -0.464 4.085 4.550 -0.001 0.000 0.095 105 Y C 2.194 178.063 175.900 -0.052 0.000 0.660 105 Y CA 2.437 60.502 58.100 -0.058 0.000 0.383 105 Y CB -1.057 37.379 38.460 -0.040 0.000 0.542 105 Y HN 0.286 nan 8.280 nan 0.000 0.775 106 G N -1.087 107.540 108.800 -0.289 0.000 2.418 106 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 106 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 106 G C -0.798 173.973 174.900 -0.215 0.000 1.158 106 G CA 1.028 45.923 45.100 -0.341 0.000 0.771 106 G HN 0.481 nan 8.290 nan 0.000 0.545 107 P HA -0.002 nan 4.420 nan 0.000 0.218 107 P C 2.124 179.359 177.300 -0.108 0.000 1.149 107 P CA 1.736 64.781 63.100 -0.092 0.000 0.817 107 P CB -0.083 31.580 31.700 -0.061 0.000 0.785 108 A N -0.868 121.864 122.820 -0.146 0.000 1.969 108 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 108 A C 2.169 179.663 177.584 -0.150 0.000 1.169 108 A CA 1.235 53.186 52.037 -0.143 0.000 0.635 108 A CB -1.532 17.358 19.000 -0.183 0.000 0.810 108 A HN 0.118 nan 8.150 nan 0.000 0.445 109 L N -0.717 120.363 121.223 -0.238 0.000 2.027 109 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 109 L C 2.541 179.322 176.870 -0.147 0.000 1.074 109 L CA 0.976 55.677 54.840 -0.231 0.000 0.745 109 L CB -0.511 41.337 42.059 -0.351 0.000 0.898 109 L HN 0.236 nan 8.230 nan 0.000 0.433 110 V N -0.152 119.688 119.914 -0.124 0.000 2.287 110 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 110 V C 2.091 178.160 176.094 -0.042 0.000 1.053 110 V CA 1.979 64.233 62.300 -0.077 0.000 1.027 110 V CB -0.562 31.224 31.823 -0.062 0.000 0.646 110 V HN 0.447 nan 8.190 nan 0.000 0.447 111 D N -0.853 119.543 120.400 -0.008 0.000 2.178 111 D HA -0.178 4.461 4.640 -0.001 0.000 0.201 111 D C 2.145 178.481 176.300 0.059 0.000 0.980 111 D CA 1.610 55.661 54.000 0.086 0.000 0.842 111 D CB -0.558 40.347 40.800 0.175 0.000 0.948 111 D HN 0.551 nan 8.370 nan 0.000 0.472 112 C N 0.688 119.984 119.300 -0.007 0.000 2.446 112 C HA 0.027 4.486 4.460 -0.001 0.000 0.277 112 C C 2.849 177.748 174.990 -0.151 0.000 1.275 112 C CA 1.397 60.352 59.018 -0.104 0.000 1.727 112 C CB -1.109 26.547 27.740 -0.141 0.000 2.010 112 C HN 0.389 nan 8.230 nan 0.000 0.486 113 G N 0.387 109.118 108.800 -0.115 0.000 2.408 113 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.217 113 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.217 113 G C 1.555 176.393 174.900 -0.102 0.000 1.150 113 G CA 1.062 46.098 45.100 -0.106 0.000 0.776 113 G HN 0.601 nan 8.290 nan 0.000 0.542 114 I N 0.211 120.729 120.570 -0.087 0.000 2.163 114 I HA -0.147 4.022 4.170 -0.001 0.000 0.243 114 I C 2.615 178.652 176.117 -0.134 0.000 1.085 114 I CA 0.871 62.124 61.300 -0.078 0.000 1.347 114 I CB -0.162 37.820 38.000 -0.031 0.000 1.044 114 I HN 0.185 nan 8.210 nan 0.000 0.408 115 L N -0.123 120.967 121.223 -0.221 0.000 2.109 115 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 115 L C 2.551 179.257 176.870 -0.274 0.000 1.086 115 L CA 1.438 56.065 54.840 -0.355 0.000 0.760 115 L CB -0.158 41.472 42.059 -0.715 0.000 0.910 115 L HN 0.325 nan 8.230 nan 0.000 0.437 116 C N -0.405 118.762 119.300 -0.222 0.000 2.435 116 C HA -0.118 4.341 4.460 -0.001 0.000 0.279 116 C C 2.653 177.569 174.990 -0.123 0.000 1.321 116 C CA 0.853 59.769 59.018 -0.169 0.000 1.752 116 C CB -0.637 27.015 27.740 -0.146 0.000 1.959 116 C HN 0.634 nan 8.230 nan 0.000 0.500 117 Q N 0.996 120.731 119.800 -0.108 0.000 2.172 117 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 117 Q C 2.023 177.975 176.000 -0.079 0.000 0.964 117 Q CA 2.050 57.807 55.803 -0.076 0.000 0.855 117 Q CB -0.559 28.144 28.738 -0.059 0.000 0.918 117 Q HN 0.596 nan 8.270 nan 0.000 0.444 118 T N 0.674 115.167 114.554 -0.102 0.000 2.746 118 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 118 T C 1.723 176.363 174.700 -0.099 0.000 1.039 118 T CA 1.417 63.458 62.100 -0.098 0.000 1.142 118 T CB -0.222 68.575 68.868 -0.119 0.000 0.866 118 T HN 0.260 nan 8.240 nan 0.000 0.444 119 I N 1.353 121.849 120.570 -0.122 0.000 2.179 119 I HA -0.201 3.968 4.170 -0.001 0.000 0.242 119 I C 2.916 178.983 176.117 -0.083 0.000 1.088 119 I CA 1.243 62.477 61.300 -0.109 0.000 1.357 119 I CB -0.448 37.477 38.000 -0.126 0.000 1.051 119 I HN 0.202 nan 8.210 nan 0.000 0.409 120 A N 0.646 123.420 122.820 -0.077 0.000 1.930 120 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 120 A C 2.274 179.825 177.584 -0.056 0.000 1.175 120 A CA 1.278 53.276 52.037 -0.065 0.000 0.627 120 A CB -0.690 18.275 19.000 -0.058 0.000 0.815 120 A HN 0.385 nan 8.150 nan 0.000 0.443 121 L N -1.027 120.167 121.223 -0.049 0.000 2.109 121 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 121 L C 3.076 179.925 176.870 -0.035 0.000 1.086 121 L CA 0.865 55.684 54.840 -0.036 0.000 0.760 121 L CB -0.555 41.486 42.059 -0.030 0.000 0.910 121 L HN 0.417 nan 8.230 nan 0.000 0.437 122 A N 0.320 123.114 122.820 -0.043 0.000 1.877 122 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 122 A C 2.546 180.108 177.584 -0.036 0.000 1.186 122 A CA 1.773 53.786 52.037 -0.039 0.000 0.620 122 A CB -0.721 18.250 19.000 -0.048 0.000 0.822 122 A HN 0.377 nan 8.150 nan 0.000 0.443 123 A N -0.971 121.821 122.820 -0.046 0.000 1.877 123 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 123 A C 2.304 179.866 177.584 -0.036 0.000 1.186 123 A CA 2.340 54.349 52.037 -0.046 0.000 0.620 123 A CB -1.375 17.590 19.000 -0.058 0.000 0.822 123 A HN 0.435 nan 8.150 nan 0.000 0.443 124 T N 0.736 115.268 114.554 -0.037 0.000 2.720 124 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 124 T C 2.294 176.993 174.700 -0.000 0.000 1.037 124 T CA 2.062 64.150 62.100 -0.020 0.000 1.144 124 T CB -0.497 68.359 68.868 -0.020 0.000 0.864 124 T HN 0.817 nan 8.240 nan 0.000 0.444 125 S N 1.504 117.200 115.700 -0.006 0.000 2.419 125 S HA 0.029 4.498 4.470 -0.001 0.000 0.233 125 S C 1.707 176.311 174.600 0.007 0.000 1.016 125 S CA 0.752 58.953 58.200 0.001 0.000 0.974 125 S CB -0.621 62.576 63.200 -0.005 0.000 0.786 125 S HN 0.480 nan 8.310 nan 0.000 0.492 126 L N 1.208 122.433 121.223 0.003 0.000 2.653 126 L HA 0.380 4.719 4.340 -0.001 0.000 0.231 126 L C 1.590 178.475 176.870 0.025 0.000 1.153 126 L CA 0.190 55.036 54.840 0.010 0.000 0.933 126 L CB -0.451 41.607 42.059 -0.001 0.000 1.175 126 L HN 0.550 nan 8.230 nan 0.000 0.473 127 G N 1.044 109.862 108.800 0.030 0.000 2.179 127 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.257 127 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.257 127 G C 0.182 175.110 174.900 0.046 0.000 1.010 127 G CA -0.074 45.061 45.100 0.057 0.000 0.736 127 G HN 0.337 nan 8.290 nan 0.000 0.513 128 I N 1.269 121.830 120.570 -0.014 0.000 2.328 128 I HA 0.517 4.686 4.170 -0.001 0.000 0.287 128 I C 1.044 177.134 176.117 -0.045 0.000 1.012 128 I CA -0.518 60.734 61.300 -0.080 0.000 1.195 128 I CB 1.313 39.246 38.000 -0.111 0.000 1.350 128 I HN 0.302 nan 8.210 nan 0.000 0.464 129 A N 6.275 129.086 122.820 -0.016 0.000 2.466 129 A HA 0.357 4.676 4.320 -0.001 0.000 0.238 129 A C -0.044 177.596 177.584 0.093 0.000 1.074 129 A CA 0.137 52.141 52.037 -0.054 0.000 0.774 129 A CB 0.059 18.996 19.000 -0.104 0.000 1.015 129 A HN 0.972 nan 8.150 nan 0.000 0.498 130 N N -0.755 117.934 118.700 -0.020 0.000 2.961 130 N HA 0.685 5.425 4.740 -0.001 0.000 0.245 130 N C -0.991 174.549 175.510 0.050 0.000 1.404 130 N CA -0.686 52.429 53.050 0.109 0.000 0.880 130 N CB 1.159 39.637 38.487 -0.016 0.000 1.461 130 N HN 0.767 nan 8.380 nan 0.000 0.510 134 G N 2.116 111.021 108.800 0.175 0.000 2.464 134 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.217 134 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.217 134 G C 0.903 175.936 174.900 0.221 0.000 1.138 134 G CA 0.850 46.094 45.100 0.240 0.000 0.793 134 G HN 0.815 nan 8.290 nan 0.000 0.539 135 Y N 2.100 122.498 120.300 0.164 0.000 2.384 135 Y HA -0.121 4.428 4.550 -0.001 0.000 0.289 135 Y C 3.108 179.021 175.900 0.022 0.000 1.152 135 Y CA 1.114 59.263 58.100 0.081 0.000 1.258 135 Y CB -0.951 37.548 38.460 0.066 0.000 0.979 135 Y HN 0.141 nan 8.280 nan 0.000 0.549 136 T N -1.160 113.546 114.554 0.253 0.000 2.849 136 T HA -0.192 4.157 4.350 -0.001 0.000 0.270 136 T C 2.263 176.742 174.700 -0.368 0.000 1.066 136 T CA 1.299 63.473 62.100 0.123 0.000 1.130 136 T CB -0.778 68.205 68.868 0.192 0.000 0.864 136 T HN 0.569 nan 8.240 nan 0.000 0.481 137 G N 1.210 109.497 108.800 -0.855 0.000 2.470 137 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.220 137 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.220 137 G C 1.366 176.172 174.900 -0.157 0.000 1.121 137 G CA 0.219 44.788 45.100 -0.886 0.000 0.766 137 G HN 0.472 nan 8.290 nan 0.000 0.553 138 L N 0.467 121.634 121.223 -0.093 0.000 2.275 138 L HA 0.006 4.346 4.340 -0.001 0.000 0.215 138 L C 3.166 179.945 176.870 -0.152 0.000 1.119 138 L CA 0.597 55.384 54.840 -0.087 0.000 0.790 138 L CB -0.218 41.841 42.059 -0.000 0.000 0.919 138 L HN 0.290 nan 8.230 nan 0.000 0.443 139 A N -0.469 122.228 122.820 -0.205 0.000 2.121 139 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 139 A C 1.633 179.008 177.584 -0.349 0.000 1.154 139 A CA 1.216 53.015 52.037 -0.396 0.000 0.679 139 A CB -0.446 18.045 19.000 -0.848 0.000 0.795 139 A HN 0.418 nan 8.150 nan 0.000 0.458 140 F N -1.683 118.214 119.950 -0.088 0.000 2.706 140 F HA 0.368 4.894 4.527 -0.001 0.000 0.308 140 F C 2.274 178.005 175.800 -0.116 0.000 1.095 140 F CA 0.069 58.063 58.000 -0.010 0.000 1.244 140 F CB -0.116 38.904 39.000 0.033 0.000 1.063 140 F HN 0.171 nan 8.300 nan 0.000 0.582 141 A N 0.439 123.172 122.820 -0.145 0.000 1.940 141 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 141 A C 2.364 179.688 177.584 -0.433 0.000 1.176 141 A CA 2.251 54.025 52.037 -0.439 0.000 0.631 141 A CB -1.037 17.325 19.000 -1.063 0.000 0.814 141 A HN 0.371 nan 8.150 nan 0.000 0.446 142 S N -2.081 113.414 115.700 -0.342 0.000 2.461 142 S HA 0.299 4.769 4.470 -0.001 0.000 0.228 142 S C 1.718 176.343 174.600 0.041 0.000 1.005 142 S CA 1.264 59.465 58.200 0.002 0.000 0.942 142 S CB -0.409 62.872 63.200 0.136 0.000 0.776 142 S HN 1.942 nan 8.310 nan 0.000 0.514 143 G N 1.368 110.185 108.800 0.028 0.000 2.267 143 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.257 143 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.257 143 G C 0.729 175.650 174.900 0.036 0.000 0.998 143 G CA 0.506 45.641 45.100 0.058 0.000 0.620 143 G HN 0.537 nan 8.290 nan 0.000 0.529 144 L N -0.796 120.439 121.223 0.019 0.000 2.291 144 L HA 0.186 4.525 4.340 -0.001 0.000 0.214 144 L C 2.606 179.434 176.870 -0.069 0.000 1.120 144 L CA 1.338 56.171 54.840 -0.012 0.000 0.799 144 L CB -0.145 41.914 42.059 -0.001 0.000 0.925 144 L HN 0.244 nan 8.230 nan 0.000 0.446 145 R N -1.136 119.308 120.500 -0.093 0.000 2.565 145 R HA 0.279 4.618 4.340 -0.001 0.000 0.347 145 R C 1.823 177.982 176.300 -0.234 0.000 1.010 145 R CA 0.408 56.346 56.100 -0.270 0.000 1.126 145 R CB 0.517 30.570 30.300 -0.411 0.000 1.331 145 R HN 0.124 nan 8.270 nan 0.000 0.552 146 A N 1.661 124.480 122.820 -0.002 0.000 1.877 146 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 146 A C 2.002 179.692 177.584 0.176 0.000 1.186 146 A CA 1.434 53.602 52.037 0.219 0.000 0.620 146 A CB -0.232 18.957 19.000 0.316 0.000 0.822 146 A HN 0.350 nan 8.150 nan 0.000 0.443 147 E N -0.276 119.962 120.200 0.063 0.000 2.051 147 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 147 E C 2.081 178.659 176.600 -0.037 0.000 0.991 147 E CA 1.425 57.848 56.400 0.038 0.000 0.799 147 E CB -0.218 29.489 29.700 0.012 0.000 0.748 147 E HN 0.748 nan 8.360 nan 0.000 0.449 148 E N -0.527 119.578 120.200 -0.158 0.000 2.058 148 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 148 E C 1.902 178.362 176.600 -0.234 0.000 0.997 148 E CA 1.355 57.603 56.400 -0.254 0.000 0.801 148 E CB -0.192 29.242 29.700 -0.443 0.000 0.746 148 E HN 0.252 nan 8.360 nan 0.000 0.450 149 F N 0.985 120.831 119.950 -0.174 0.000 2.186 149 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 149 F C 2.772 178.438 175.800 -0.223 0.000 1.090 149 F CA 0.981 58.824 58.000 -0.262 0.000 1.307 149 F CB -0.663 37.965 39.000 -0.620 0.000 1.019 149 F HN -0.008 nan 8.300 nan 0.000 0.489 150 S N -0.042 115.665 115.700 0.013 0.000 2.368 150 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 150 S C 1.993 176.525 174.600 -0.114 0.000 1.030 150 S CA 1.294 59.333 58.200 -0.268 0.000 0.999 150 S CB -0.252 62.962 63.200 0.024 0.000 0.844 150 S HN 0.356 nan 8.310 nan 0.000 0.459 151 K N 0.798 121.186 120.400 -0.020 0.000 2.057 151 K HA 0.038 4.357 4.320 -0.001 0.000 0.206 151 K C 2.386 178.993 176.600 0.012 0.000 1.050 151 K CA 0.866 57.159 56.287 0.010 0.000 0.935 151 K CB -0.138 32.362 32.500 -0.000 0.000 0.715 151 K HN 0.201 nan 8.250 nan 0.000 0.439 152 R N 0.640 121.142 120.500 0.005 0.000 2.120 152 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 152 R C 2.114 178.443 176.300 0.048 0.000 1.123 152 R CA 0.975 57.093 56.100 0.031 0.000 0.975 152 R CB -0.190 30.145 30.300 0.059 0.000 0.866 152 R HN 0.156 nan 8.270 nan 0.000 0.446 153 L N -0.913 120.328 121.223 0.031 0.000 2.375 153 L HA 0.150 4.489 4.340 -0.001 0.000 0.215 153 L C 1.065 178.040 176.870 0.174 0.000 1.108 153 L CA 0.495 55.391 54.840 0.093 0.000 0.830 153 L CB 0.147 42.237 42.059 0.051 0.000 0.959 153 L HN 0.436 nan 8.230 nan 0.000 0.457 154 G N -0.184 108.702 108.800 0.143 0.000 2.212 154 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.255 154 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.255 154 G C 0.049 175.109 174.900 0.267 0.000 1.062 154 G CA -0.566 44.629 45.100 0.159 0.000 0.815 154 G HN 0.013 nan 8.290 nan 0.000 0.497 155 F N 0.625 120.611 119.950 0.060 0.000 2.563 155 F HA 0.362 4.889 4.527 -0.001 0.000 0.363 155 F C -0.829 174.938 175.800 -0.055 0.000 1.123 155 F CA -1.949 56.069 58.000 0.029 0.000 1.307 155 F CB 0.102 39.170 39.000 0.113 0.000 1.115 155 F HN 0.006 nan 8.300 nan 0.000 0.592 156 P HA 0.070 nan 4.420 nan 0.000 0.274 156 P C -0.519 176.781 177.300 0.001 0.000 1.237 156 P CA -0.459 62.527 63.100 -0.191 0.000 0.793 156 P CB 0.419 31.732 31.700 -0.646 0.000 0.977 157 E N 0.418 120.640 120.200 0.038 0.000 2.465 157 E HA 0.158 4.508 4.350 -0.001 0.000 0.260 157 E C 1.132 177.840 176.600 0.180 0.000 0.980 157 E CA 1.276 57.740 56.400 0.107 0.000 0.927 157 E CB -0.209 29.535 29.700 0.073 0.000 0.934 157 E HN 0.783 nan 8.360 nan 0.000 0.459 158 G N 3.182 112.104 108.800 0.203 0.000 2.268 158 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.240 158 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.240 158 G C -0.209 174.840 174.900 0.248 0.000 1.010 158 G CA -0.041 45.181 45.100 0.204 0.000 0.618 158 G HN 0.499 nan 8.290 nan 0.000 0.516 159 Y N 1.757 122.084 120.300 0.046 0.000 2.397 159 Y HA 0.570 5.120 4.550 -0.001 0.000 0.335 159 Y C 0.884 176.799 175.900 0.025 0.000 1.213 159 Y CA 0.035 58.118 58.100 -0.029 0.000 1.391 159 Y CB 1.093 39.462 38.460 -0.152 0.000 1.293 159 Y HN 0.625 nan 8.280 nan 0.000 0.557 160 A N 2.862 125.689 122.820 0.011 0.000 2.435 160 A HA 0.587 4.906 4.320 -0.001 0.000 0.296 160 A C -1.416 176.111 177.584 -0.095 0.000 1.147 160 A CA -0.840 51.218 52.037 0.035 0.000 0.775 160 A CB 0.567 19.584 19.000 0.028 0.000 1.340 160 A HN 0.597 nan 8.150 nan 0.000 0.427 161 F N 1.270 121.092 119.950 -0.214 0.000 2.578 161 F HA 0.439 4.965 4.527 -0.001 0.000 0.376 161 F C 1.102 176.817 175.800 -0.142 0.000 1.085 161 F CA 1.241 59.105 58.000 -0.227 0.000 1.260 161 F CB 0.823 39.632 39.000 -0.318 0.000 1.095 161 F HN 0.546 nan 8.300 nan 0.000 0.573 162 G N 3.736 111.968 108.800 -0.947 0.000 2.729 162 G HA2 0.213 4.173 3.960 -0.001 0.000 0.211 162 G HA3 0.213 4.173 3.960 -0.001 0.000 0.211 162 G C -0.552 173.784 174.900 -0.940 0.000 1.182 162 G CA 0.755 45.437 45.100 -0.696 0.000 0.851 162 G HN 0.825 nan 8.290 nan 0.000 0.607 163 C N -1.371 117.252 119.300 -1.129 0.000 3.253 163 C HA 0.701 5.161 4.460 -0.001 0.000 0.362 163 C C -1.070 173.685 174.990 -0.392 0.000 1.487 163 C CA 0.212 58.836 59.018 -0.658 0.000 1.179 163 C CB 1.022 28.606 27.740 -0.260 0.000 1.660 163 C HN 0.964 nan 8.230 nan 0.000 0.438 164 S N 0.324 116.021 115.700 -0.005 0.000 2.625 164 S HA 0.861 5.330 4.470 -0.001 0.000 0.271 164 S C -1.885 172.720 174.600 0.009 0.000 1.161 164 S CA -0.556 57.669 58.200 0.042 0.000 0.820 164 S CB 1.374 64.697 63.200 0.206 0.000 1.137 164 S HN 1.206 nan 8.310 nan 0.000 0.470 165 V N 1.909 121.801 119.914 -0.037 0.000 2.524 165 V HA 0.417 4.536 4.120 -0.001 0.000 0.297 165 V C -0.625 175.416 176.094 -0.089 0.000 1.035 165 V CA -0.653 61.619 62.300 -0.047 0.000 0.867 165 V CB 1.320 33.102 31.823 -0.069 0.000 1.004 165 V HN 0.880 nan 8.190 nan 0.000 0.426 166 L N 5.612 126.784 121.223 -0.085 0.000 2.371 166 L HA 0.603 4.943 4.340 -0.001 0.000 0.272 166 L C -0.548 176.190 176.870 -0.221 0.000 1.124 166 L CA -0.236 54.471 54.840 -0.222 0.000 0.816 166 L CB 0.878 42.796 42.059 -0.235 0.000 1.129 166 L HN 0.418 nan 8.230 nan 0.000 0.448 167 L N 1.874 122.898 121.223 -0.331 0.000 2.388 167 L HA 0.935 5.274 4.340 -0.001 0.000 0.264 167 L C 0.178 176.890 176.870 -0.264 0.000 0.998 167 L CA -0.443 54.274 54.840 -0.205 0.000 0.817 167 L CB 2.103 44.075 42.059 -0.144 0.000 1.338 167 L HN 0.828 nan 8.230 nan 0.000 0.414 168 G N -0.154 108.635 108.800 -0.018 0.000 2.333 168 G HA2 0.180 4.139 3.960 -0.001 0.000 0.288 168 G HA3 0.180 4.139 3.960 -0.001 0.000 0.288 168 G C -1.810 173.130 174.900 0.066 0.000 1.286 168 G CA -0.796 44.331 45.100 0.044 0.000 0.865 168 G HN 0.482 nan 8.290 nan 0.000 0.506 169 H N 0.258 119.499 119.070 0.284 0.000 2.473 169 H HA 0.630 5.185 4.556 -0.001 0.000 0.327 169 H C 0.643 176.043 175.328 0.120 0.000 1.105 169 H CA 0.360 56.508 56.048 0.166 0.000 1.280 169 H CB 1.662 31.488 29.762 0.107 0.000 1.450 169 H HN 0.796 nan 8.280 nan 0.000 0.492 170 A N 2.751 125.645 122.820 0.124 0.000 2.454 170 A HA -0.026 4.294 4.320 -0.001 0.000 0.260 170 A C 1.280 178.879 177.584 0.024 0.000 1.106 170 A CA -0.261 51.760 52.037 -0.027 0.000 0.780 170 A CB 0.044 19.067 19.000 0.039 0.000 1.044 170 A HN 0.821 nan 8.150 nan 0.000 0.498 171 N N 1.043 119.737 118.700 -0.011 0.000 2.197 171 N HA -0.019 4.720 4.740 -0.001 0.000 0.184 171 N C 0.620 176.125 175.510 -0.008 0.000 1.030 171 N CA 1.728 54.789 53.050 0.019 0.000 0.851 171 N CB 0.177 38.688 38.487 0.040 0.000 1.003 171 N HN 0.759 nan 8.380 nan 0.000 0.430 172 T N -2.916 111.616 114.554 -0.037 0.000 2.887 172 T HA 0.511 4.860 4.350 -0.001 0.000 0.288 172 T C -0.160 174.498 174.700 -0.069 0.000 1.021 172 T CA -0.847 61.224 62.100 -0.048 0.000 1.000 172 T CB 1.701 70.545 68.868 -0.041 0.000 1.034 172 T HN -0.136 nan 8.240 nan 0.000 0.467 173 T N 1.793 116.282 114.554 -0.108 0.000 2.902 173 T HA 0.633 4.982 4.350 -0.001 0.000 0.280 173 T C -0.636 173.899 174.700 -0.275 0.000 0.992 173 T CA -0.743 61.216 62.100 -0.234 0.000 1.015 173 T CB 0.783 69.497 68.868 -0.257 0.000 1.044 173 T HN 0.854 nan 8.240 nan 0.000 0.520 174 K N 2.245 122.335 120.400 -0.516 0.000 2.557 174 K HA 0.424 4.743 4.320 -0.001 0.000 0.257 174 K C -3.073 173.282 176.600 -0.408 0.000 0.933 174 K CA -1.717 54.381 56.287 -0.314 0.000 0.820 174 K CB 1.790 34.225 32.500 -0.108 0.000 1.330 174 K HN 0.246 nan 8.250 nan 0.000 0.432 175 P HA 0.157 nan 4.420 nan 0.000 0.269 175 P C -2.556 174.706 177.300 -0.063 0.000 1.215 175 P CA -0.879 62.123 63.100 -0.164 0.000 0.780 175 P CB -0.118 31.521 31.700 -0.101 0.000 0.898 176 P HA 0.054 nan 4.420 nan 0.000 0.274 176 P C -0.144 177.143 177.300 -0.021 0.000 1.256 176 P CA -0.084 63.032 63.100 0.026 0.000 0.795 176 P CB 0.143 31.820 31.700 -0.037 0.000 1.038 177 H N -1.071 118.019 119.070 0.033 0.000 2.948 177 H HA 0.094 4.650 4.556 -0.001 0.000 0.351 177 H C -0.550 174.785 175.328 0.011 0.000 1.079 177 H CA -0.403 55.655 56.048 0.017 0.000 1.407 177 H CB -0.301 29.471 29.762 0.017 0.000 1.373 177 H HN 0.023 nan 8.280 nan 0.000 0.605 178 V N 5.028 124.973 119.914 0.053 0.000 2.508 178 V HA 0.079 4.198 4.120 -0.001 0.000 0.281 178 V C -1.703 174.421 176.094 0.051 0.000 1.041 178 V CA -1.280 61.016 62.300 -0.006 0.000 1.016 178 V CB 0.246 32.082 31.823 0.022 0.000 0.984 178 V HN 0.735 nan 8.190 nan 0.000 0.478 179 P HA 0.123 nan 4.420 nan 0.000 0.267 179 P C -0.606 176.733 177.300 0.064 0.000 1.205 179 P CA -0.141 62.985 63.100 0.043 0.000 0.765 179 P CB 0.355 32.047 31.700 -0.013 0.000 0.828 180 D N 2.573 123.024 120.400 0.086 0.000 2.479 180 D HA 0.067 4.706 4.640 -0.001 0.000 0.218 180 D C 0.793 177.118 176.300 0.041 0.000 1.131 180 D CA -0.281 53.752 54.000 0.056 0.000 0.916 180 D CB 0.389 41.220 40.800 0.052 0.000 1.022 180 D HN 0.134 nan 8.370 nan 0.000 0.515 181 K N 1.477 121.898 120.400 0.035 0.000 2.211 181 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 181 K C 0.807 177.428 176.600 0.034 0.000 1.047 181 K CA 0.885 57.193 56.287 0.035 0.000 0.935 181 K CB 0.321 32.843 32.500 0.036 0.000 0.728 181 K HN 0.353 nan 8.250 nan 0.000 0.452 182 D N 0.816 121.234 120.400 0.030 0.000 2.309 182 D HA -0.108 4.531 4.640 -0.001 0.000 0.212 182 D C 1.160 177.472 176.300 0.020 0.000 0.968 182 D CA 1.009 55.025 54.000 0.027 0.000 0.882 182 D CB 0.091 40.905 40.800 0.023 0.000 0.918 182 D HN 0.186 nan 8.370 nan 0.000 0.503 183 K N -0.047 120.362 120.400 0.015 0.000 2.487 183 K HA 0.119 4.438 4.320 -0.001 0.000 0.192 183 K C 0.518 177.110 176.600 -0.014 0.000 1.027 183 K CA 0.164 56.452 56.287 0.002 0.000 1.054 183 K CB 0.735 33.237 32.500 0.003 0.000 0.824 183 K HN 0.168 nan 8.250 nan 0.000 0.510 184 I N 2.045 122.609 120.570 -0.011 0.000 2.321 184 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 184 I C 0.284 176.379 176.117 -0.037 0.000 0.998 184 I CA -0.375 60.894 61.300 -0.053 0.000 1.227 184 I CB 1.537 39.518 38.000 -0.033 0.000 1.368 184 I HN 0.016 nan 8.210 nan 0.000 0.466 185 T N 1.863 116.357 114.554 -0.101 0.000 2.887 185 T HA 0.635 4.984 4.350 -0.001 0.000 0.292 185 T C -0.984 173.623 174.700 -0.154 0.000 1.087 185 T CA -0.860 61.229 62.100 -0.018 0.000 1.009 185 T CB 1.740 70.615 68.868 0.013 0.000 1.203 185 T HN 0.226 nan 8.240 nan 0.000 0.518 186 Y N -0.857 119.445 120.300 0.003 0.000 2.499 186 Y HA 0.624 5.173 4.550 -0.001 0.000 0.347 186 Y C -0.596 175.306 175.900 0.002 0.000 0.987 186 Y CA -1.137 56.964 58.100 0.003 0.000 1.044 186 Y CB 2.577 41.038 38.460 0.002 0.000 1.245 186 Y HN 0.538 nan 8.280 nan 0.000 0.461 187 V N 3.707 123.711 119.914 0.150 0.000 2.289 187 V HA 0.266 4.385 4.120 -0.001 0.000 0.272 187 V C -0.166 175.984 176.094 0.094 0.000 1.026 187 V CA -0.884 61.469 62.300 0.088 0.000 0.807 187 V CB 0.532 32.381 31.823 0.044 0.000 1.044 187 V HN 0.709 nan 8.190 nan 0.000 0.443 188 E N 0.000 120.252 120.200 0.086 0.000 2.725 188 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 188 E CA 0.000 56.436 56.400 0.060 0.000 0.976 188 E CB 0.000 29.719 29.700 0.032 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440