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 1jx1_1_E DATA FIRST_RESID 3 DATA SEQUENCE ASITAITVEN LEYPAVVTSP VTGKSYFLGG AGERGLXXXX XFIKFAAIGV DATA SEQUENCE YLEDIAVASL AAKWKGKSSE ELLETLDFYR DIISGPFEKL IRGSKIRELS DATA SEQUENCE GPEYSRKVME NCVAHLKSVG TYGDAEAEAM QKFAEAFKPV NFPPGASVFY DATA SEQUENCE RQSPDGILGL SFSPDTSIPE KEAALIENKA VSSAVLETMI GEHAVSPDLK DATA SEQUENCE RCLAARLPAL LNEGAFKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.556 177.584 -0.047 0.000 1.274 3 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 3 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 4 S N 0.428 116.100 115.700 -0.045 0.000 2.641 4 S HA 0.576 5.031 4.470 -0.025 0.000 0.261 4 S C 0.467 175.029 174.600 -0.064 0.000 1.257 4 S CA 0.149 58.305 58.200 -0.073 0.000 0.983 4 S CB 0.283 63.451 63.200 -0.054 0.000 0.990 4 S HN 1.514 nan 8.310 nan 0.000 0.572 5 I N 1.652 122.163 120.570 -0.099 0.000 3.110 5 I HA 0.114 4.269 4.170 -0.025 0.000 0.305 5 I C 0.552 176.676 176.117 0.011 0.000 1.232 5 I CA 1.486 62.750 61.300 -0.060 0.000 1.431 5 I CB 0.250 38.210 38.000 -0.067 0.000 1.320 5 I HN 1.036 nan 8.210 nan 0.000 0.583 6 T N 4.421 118.997 114.554 0.036 0.000 2.883 6 T HA 0.823 5.158 4.350 -0.025 0.000 0.301 6 T C -0.515 174.238 174.700 0.088 0.000 1.158 6 T CA -0.469 61.666 62.100 0.058 0.000 1.007 6 T CB 1.046 69.937 68.868 0.039 0.000 1.186 6 T HN 0.911 nan 8.240 nan 0.000 0.499 7 A N 1.554 124.436 122.820 0.102 0.000 2.332 7 A HA 0.772 5.077 4.320 -0.025 0.000 0.258 7 A C -0.098 177.554 177.584 0.114 0.000 1.087 7 A CA -0.822 51.295 52.037 0.134 0.000 0.802 7 A CB -0.164 18.916 19.000 0.133 0.000 1.042 7 A HN 0.864 nan 8.150 nan 0.000 0.489 8 I N 0.520 121.179 120.570 0.147 0.000 2.498 8 I HA 0.317 4.472 4.170 -0.025 0.000 0.290 8 I C -0.465 175.761 176.117 0.182 0.000 1.032 8 I CA -0.342 61.030 61.300 0.119 0.000 1.073 8 I CB 2.521 40.555 38.000 0.056 0.000 1.251 8 I HN 0.546 nan 8.210 nan 0.000 0.426 9 T N 5.240 119.875 114.554 0.134 0.000 2.771 9 T HA 0.482 4.817 4.350 -0.025 0.000 0.281 9 T C -0.291 174.488 174.700 0.132 0.000 0.982 9 T CA -0.502 61.683 62.100 0.142 0.000 0.978 9 T CB 1.634 70.559 68.868 0.094 0.000 0.930 9 T HN 0.218 nan 8.240 nan 0.000 0.447 10 V N 4.106 124.126 119.914 0.177 0.000 2.357 10 V HA 0.339 4.444 4.120 -0.025 0.000 0.281 10 V C 0.053 176.221 176.094 0.122 0.000 1.015 10 V CA -0.788 61.596 62.300 0.139 0.000 0.827 10 V CB 0.788 32.700 31.823 0.149 0.000 1.018 10 V HN 0.932 nan 8.190 nan 0.000 0.432 11 E N 4.541 124.793 120.200 0.087 0.000 2.320 11 E HA -0.234 4.101 4.350 -0.025 0.000 0.234 11 E C 0.805 177.442 176.600 0.062 0.000 1.183 11 E CA 0.822 57.263 56.400 0.069 0.000 0.713 11 E CB -1.156 28.585 29.700 0.068 0.000 1.226 11 E HN 0.985 nan 8.360 nan 0.000 0.382 12 N N -2.382 116.355 118.700 0.062 0.000 2.936 12 N HA -0.245 4.480 4.740 -0.025 0.000 0.236 12 N C 0.118 175.657 175.510 0.047 0.000 0.930 12 N CA 1.395 54.475 53.050 0.049 0.000 0.966 12 N CB -1.152 37.356 38.487 0.035 0.000 1.090 12 N HN 0.342 nan 8.380 nan 0.000 0.592 13 L N 1.774 123.038 121.223 0.068 0.000 2.282 13 L HA 0.262 4.587 4.340 -0.025 0.000 0.287 13 L C 0.899 177.810 176.870 0.067 0.000 1.075 13 L CA -0.060 54.806 54.840 0.043 0.000 0.839 13 L CB 0.973 43.079 42.059 0.079 0.000 1.219 13 L HN 0.048 nan 8.230 nan 0.000 0.434 14 E N 2.468 122.672 120.200 0.005 0.000 2.331 14 E HA 0.179 4.514 4.350 -0.025 0.000 0.272 14 E C -1.487 175.084 176.600 -0.049 0.000 1.036 14 E CA -0.524 55.907 56.400 0.052 0.000 0.864 14 E CB 0.864 30.593 29.700 0.049 0.000 1.035 14 E HN 0.332 nan 8.360 nan 0.000 0.408 15 Y N 4.247 124.614 120.300 0.111 0.000 2.388 15 Y HA 0.273 4.807 4.550 -0.027 0.000 0.328 15 Y C -2.103 173.925 175.900 0.214 0.000 0.963 15 Y CA -2.403 55.805 58.100 0.180 0.000 1.240 15 Y CB 1.405 39.938 38.460 0.121 0.000 1.118 15 Y HN 0.462 nan 8.280 nan 0.000 0.484 16 P HA -0.050 nan 4.420 nan 0.000 0.265 16 P C 0.349 177.877 177.300 0.380 0.000 1.187 16 P CA 0.480 63.751 63.100 0.285 0.000 0.766 16 P CB 1.044 32.875 31.700 0.220 0.000 0.820 17 A N 3.126 126.113 122.820 0.278 0.000 1.908 17 A HA -0.054 4.251 4.320 -0.025 0.000 0.218 17 A C 0.747 178.573 177.584 0.403 0.000 1.181 17 A CA 1.831 54.037 52.037 0.282 0.000 0.627 17 A CB -0.647 18.473 19.000 0.201 0.000 0.818 17 A HN 0.445 nan 8.150 nan 0.000 0.445 18 V N -1.500 118.640 119.914 0.377 0.000 3.007 18 V HA 0.608 4.713 4.120 -0.025 0.000 0.311 18 V C -0.486 175.770 176.094 0.270 0.000 1.120 18 V CA -0.358 62.182 62.300 0.400 0.000 0.980 18 V CB 1.587 33.611 31.823 0.334 0.000 1.033 18 V HN 0.678 nan 8.190 nan 0.000 0.429 19 V N -0.552 119.497 119.914 0.225 0.000 3.130 19 V HA 0.949 5.054 4.120 -0.025 0.000 0.310 19 V C -0.624 175.563 176.094 0.154 0.000 1.158 19 V CA -0.554 61.805 62.300 0.099 0.000 1.029 19 V CB 2.289 34.021 31.823 -0.151 0.000 1.057 19 V HN 0.878 nan 8.190 nan 0.000 0.436 20 T N 1.357 115.967 114.554 0.094 0.000 2.937 20 T HA 0.428 4.763 4.350 -0.025 0.000 0.297 20 T C -0.372 174.368 174.700 0.066 0.000 0.991 20 T CA -0.253 61.873 62.100 0.044 0.000 0.990 20 T CB 1.401 70.262 68.868 -0.013 0.000 0.991 20 T HN 1.008 nan 8.240 nan 0.000 0.440 21 S N 3.309 119.082 115.700 0.120 0.000 2.516 21 S HA 0.208 4.663 4.470 -0.025 0.000 0.282 21 S C -1.545 173.055 174.600 0.000 0.000 1.286 21 S CA -1.260 57.004 58.200 0.108 0.000 1.066 21 S CB 0.481 63.803 63.200 0.204 0.000 0.884 21 S HN 0.384 nan 8.310 nan 0.000 0.491 22 P HA 0.045 nan 4.420 nan 0.000 0.241 22 P C 1.037 178.314 177.300 -0.040 0.000 1.191 22 P CA 0.141 63.211 63.100 -0.049 0.000 0.771 22 P CB 0.181 31.835 31.700 -0.075 0.000 0.929 23 V N 0.112 120.009 119.914 -0.029 0.000 2.249 23 V HA -0.137 3.968 4.120 -0.025 0.000 0.239 23 V C 2.331 178.422 176.094 -0.004 0.000 1.038 23 V CA 2.690 64.980 62.300 -0.018 0.000 1.005 23 V CB -1.736 30.081 31.823 -0.010 0.000 0.646 23 V HN 0.226 nan 8.190 nan 0.000 0.455 24 T N -2.901 111.660 114.554 0.012 0.000 3.040 24 T HA 0.339 4.674 4.350 -0.025 0.000 0.250 24 T C 1.542 176.226 174.700 -0.027 0.000 1.058 24 T CA 0.942 63.044 62.100 0.002 0.000 0.988 24 T CB 0.708 69.591 68.868 0.024 0.000 0.993 24 T HN 1.030 nan 8.240 nan 0.000 0.519 25 G N 1.803 110.580 108.800 -0.038 0.000 2.184 25 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.264 25 G HA3 -0.291 3.654 3.960 -0.025 0.000 0.264 25 G C 0.103 174.937 174.900 -0.110 0.000 0.975 25 G CA 0.423 45.487 45.100 -0.060 0.000 0.642 25 G HN 0.676 nan 8.290 nan 0.000 0.536 26 K N 0.576 120.874 120.400 -0.170 0.000 2.219 26 K HA 0.517 4.821 4.320 -0.025 0.000 0.258 26 K C 0.046 176.358 176.600 -0.481 0.000 1.008 26 K CA 0.254 56.361 56.287 -0.299 0.000 0.928 26 K CB 0.730 33.026 32.500 -0.340 0.000 0.983 26 K HN 0.159 nan 8.250 nan 0.000 0.484 27 S N 1.263 116.705 115.700 -0.430 0.000 2.473 27 S HA 0.414 4.869 4.470 -0.025 0.000 0.307 27 S C -1.212 173.203 174.600 -0.307 0.000 1.094 27 S CA -0.851 57.156 58.200 -0.322 0.000 1.070 27 S CB 0.365 63.492 63.200 -0.121 0.000 1.019 27 S HN 0.331 nan 8.310 nan 0.000 0.480 28 Y N 1.731 122.082 120.300 0.085 0.000 2.487 28 Y HA 0.725 5.270 4.550 -0.007 0.000 0.337 28 Y C -0.146 175.923 175.900 0.283 0.000 1.076 28 Y CA -1.786 56.377 58.100 0.104 0.000 1.115 28 Y CB 0.628 39.144 38.460 0.093 0.000 1.235 28 Y HN 0.672 nan 8.280 nan 0.000 0.468 29 F N 0.163 120.404 119.950 0.485 0.000 2.492 29 F HA 0.673 5.181 4.527 -0.032 0.000 0.327 29 F C -0.912 175.101 175.800 0.355 0.000 1.079 29 F CA -1.861 56.400 58.000 0.434 0.000 0.967 29 F CB 0.647 39.868 39.000 0.368 0.000 1.169 29 F HN 0.333 nan 8.300 nan 0.000 0.472 30 L N 3.375 124.854 121.223 0.427 0.000 2.477 30 L HA 0.409 4.734 4.340 -0.025 0.000 0.272 30 L C 0.889 177.803 176.870 0.074 0.000 1.157 30 L CA 0.635 55.392 54.840 -0.139 0.000 0.889 30 L CB 0.698 42.704 42.059 -0.089 0.000 1.158 30 L HN 0.991 nan 8.230 nan 0.000 0.473 31 G N 2.845 111.579 108.800 -0.109 0.000 2.762 31 G HA2 0.522 4.467 3.960 -0.025 0.000 0.209 31 G HA3 0.522 4.467 3.960 -0.025 0.000 0.209 31 G C 0.397 175.284 174.900 -0.022 0.000 1.134 31 G CA 0.496 45.625 45.100 0.049 0.000 0.781 31 G HN 1.099 nan 8.290 nan 0.000 0.528 32 G N -1.644 107.068 108.800 -0.148 0.000 2.340 32 G HA2 0.644 4.589 3.960 -0.025 0.000 0.298 32 G HA3 0.644 4.589 3.960 -0.025 0.000 0.298 32 G C -1.278 173.467 174.900 -0.259 0.000 1.498 32 G CA 0.216 45.232 45.100 -0.140 0.000 0.847 32 G HN 0.985 nan 8.290 nan 0.000 0.594 33 A N -1.155 121.514 122.820 -0.252 0.000 2.524 33 A HA 1.182 5.487 4.320 -0.025 0.000 0.289 33 A C 0.275 177.724 177.584 -0.225 0.000 1.248 33 A CA 0.116 51.919 52.037 -0.391 0.000 0.712 33 A CB 1.479 20.119 19.000 -0.599 0.000 1.312 33 A HN 2.687 nan 8.150 nan 0.000 0.441 34 G N -1.056 107.616 108.800 -0.213 0.000 2.325 34 G HA2 0.542 4.487 3.960 -0.025 0.000 0.295 34 G HA3 0.542 4.487 3.960 -0.025 0.000 0.295 34 G C -1.708 173.174 174.900 -0.031 0.000 1.274 34 G CA 0.006 45.055 45.100 -0.086 0.000 0.857 34 G HN 1.229 nan 8.290 nan 0.000 0.499 35 E N -0.800 119.418 120.200 0.030 0.000 2.277 35 E HA 0.856 5.191 4.350 -0.025 0.000 0.266 35 E C -1.004 175.663 176.600 0.111 0.000 0.901 35 E CA -1.129 55.317 56.400 0.077 0.000 0.782 35 E CB 2.773 32.538 29.700 0.108 0.000 1.228 35 E HN 0.317 nan 8.360 nan 0.000 0.424 36 R N 0.076 120.640 120.500 0.105 0.000 2.673 36 R HA 0.789 5.113 4.340 -0.025 0.000 0.281 36 R C -1.250 175.073 176.300 0.038 0.000 0.991 36 R CA -0.429 55.736 56.100 0.110 0.000 0.896 36 R CB 2.478 32.833 30.300 0.092 0.000 1.201 36 R HN 0.834 nan 8.270 nan 0.000 0.457 37 G N 2.440 111.223 108.800 -0.028 0.000 2.658 37 G HA2 0.387 4.332 3.960 -0.025 0.000 0.301 37 G HA3 0.387 4.332 3.960 -0.025 0.000 0.301 37 G C -1.343 173.399 174.900 -0.264 0.000 1.481 37 G CA -0.857 44.056 45.100 -0.311 0.000 0.931 37 G HN 0.527 nan 8.290 nan 0.000 0.573 45 I N 4.987 125.161 120.570 -0.661 0.000 2.569 45 I HA 0.370 4.525 4.170 -0.025 0.000 0.296 45 I C -0.436 175.352 176.117 -0.548 0.000 1.028 45 I CA -1.001 60.042 61.300 -0.430 0.000 1.082 45 I CB 2.159 40.069 38.000 -0.148 0.000 1.264 45 I HN 0.513 nan 8.210 nan 0.000 0.429 46 K N 4.370 124.651 120.400 -0.198 0.000 2.349 46 K HA 0.234 4.539 4.320 -0.025 0.000 0.288 46 K C -0.234 176.512 176.600 0.245 0.000 1.058 46 K CA 0.060 56.304 56.287 -0.073 0.000 0.953 46 K CB 1.151 33.656 32.500 0.009 0.000 0.997 46 K HN 0.375 nan 8.250 nan 0.000 0.477 47 F N 0.780 120.646 119.950 -0.140 0.000 2.667 47 F HA 0.306 4.818 4.527 -0.026 0.000 0.288 47 F C 0.522 176.306 175.800 -0.027 0.000 1.086 47 F CA -0.409 57.548 58.000 -0.071 0.000 1.297 47 F CB 0.770 39.730 39.000 -0.066 0.000 1.059 47 F HN 0.557 nan 8.300 nan 0.000 0.624 48 A N -0.407 122.515 122.820 0.170 0.000 2.606 48 A HA 0.845 5.150 4.320 -0.025 0.000 0.293 48 A C -1.552 176.096 177.584 0.107 0.000 1.082 48 A CA -0.182 51.919 52.037 0.108 0.000 0.685 48 A CB 0.773 19.850 19.000 0.127 0.000 1.284 48 A HN 0.150 nan 8.150 nan 0.000 0.408 49 A N 0.793 123.684 122.820 0.118 0.000 2.355 49 A HA 0.807 5.112 4.320 -0.025 0.000 0.317 49 A C -0.762 176.909 177.584 0.144 0.000 1.094 49 A CA -0.396 51.723 52.037 0.137 0.000 0.764 49 A CB 0.586 19.729 19.000 0.238 0.000 1.230 49 A HN 0.780 nan 8.150 nan 0.000 0.448 50 I N 1.278 121.843 120.570 -0.009 0.000 2.603 50 I HA 0.680 4.835 4.170 -0.025 0.000 0.300 50 I C 0.524 176.385 176.117 -0.427 0.000 1.017 50 I CA -0.742 60.520 61.300 -0.063 0.000 1.098 50 I CB 2.526 40.511 38.000 -0.025 0.000 1.279 50 I HN 0.732 nan 8.210 nan 0.000 0.437 51 G N 3.791 112.380 108.800 -0.352 0.000 2.687 51 G HA2 0.600 4.545 3.960 -0.025 0.000 0.301 51 G HA3 0.600 4.545 3.960 -0.025 0.000 0.301 51 G C -1.134 173.677 174.900 -0.149 0.000 1.416 51 G CA -0.490 44.278 45.100 -0.553 0.000 1.005 51 G HN 0.498 nan 8.290 nan 0.000 0.509 52 V N 0.128 119.896 119.914 -0.244 0.000 2.417 52 V HA 0.733 4.838 4.120 -0.025 0.000 0.291 52 V C -1.189 174.767 176.094 -0.230 0.000 1.024 52 V CA -1.357 60.874 62.300 -0.114 0.000 0.861 52 V CB 0.629 32.404 31.823 -0.079 0.000 0.985 52 V HN 0.560 nan 8.190 nan 0.000 0.436 53 Y N 4.492 124.756 120.300 -0.060 0.000 2.387 53 Y HA 0.767 5.302 4.550 -0.025 0.000 0.336 53 Y C 0.071 175.882 175.900 -0.147 0.000 1.067 53 Y CA -0.848 57.193 58.100 -0.100 0.000 1.114 53 Y CB 2.073 40.479 38.460 -0.089 0.000 1.208 53 Y HN 0.595 nan 8.280 nan 0.000 0.458 54 L N 2.490 123.564 121.223 -0.248 0.000 2.341 54 L HA 0.427 4.752 4.340 -0.025 0.000 0.278 54 L C -0.029 176.598 176.870 -0.405 0.000 1.005 54 L CA -0.976 53.638 54.840 -0.376 0.000 0.818 54 L CB 1.891 43.518 42.059 -0.720 0.000 1.259 54 L HN 0.618 nan 8.230 nan 0.000 0.418 55 E N 1.459 121.657 120.200 -0.003 0.000 2.437 55 E HA -0.110 4.225 4.350 -0.025 0.000 0.263 55 E C 0.259 176.880 176.600 0.035 0.000 1.030 55 E CA -0.197 56.210 56.400 0.013 0.000 0.934 55 E CB 0.994 30.730 29.700 0.061 0.000 0.943 55 E HN 0.701 nan 8.360 nan 0.000 0.444 56 D N 3.863 124.375 120.400 0.186 0.000 2.182 56 D HA -0.253 4.372 4.640 -0.025 0.000 0.201 56 D C 1.752 178.202 176.300 0.251 0.000 0.986 56 D CA 1.723 55.958 54.000 0.390 0.000 0.847 56 D CB -0.668 40.191 40.800 0.098 0.000 0.942 56 D HN 0.629 nan 8.370 nan 0.000 0.467 57 I N -2.262 118.367 120.570 0.098 0.000 2.614 57 I HA 0.018 4.173 4.170 -0.025 0.000 0.258 57 I C 2.316 178.440 176.117 0.012 0.000 1.189 57 I CA 0.916 62.259 61.300 0.072 0.000 1.462 57 I CB -0.580 37.469 38.000 0.082 0.000 1.092 57 I HN 0.001 nan 8.210 nan 0.000 0.442 58 A N 1.754 124.443 122.820 -0.218 0.000 1.986 58 A HA -0.143 4.162 4.320 -0.025 0.000 0.220 58 A C 2.415 179.900 177.584 -0.166 0.000 1.171 58 A CA 2.317 53.917 52.037 -0.728 0.000 0.640 58 A CB -1.142 16.992 19.000 -1.444 0.000 0.811 58 A HN 0.380 nan 8.150 nan 0.000 0.451 59 V N -0.246 119.714 119.914 0.076 0.000 2.233 59 V HA -0.311 3.793 4.120 -0.025 0.000 0.247 59 V C 3.067 179.222 176.094 0.102 0.000 1.050 59 V CA 2.227 64.594 62.300 0.111 0.000 1.010 59 V CB -1.394 30.489 31.823 0.100 0.000 0.637 59 V HN 0.640 nan 8.190 nan 0.000 0.444 60 A N -0.982 121.895 122.820 0.095 0.000 1.978 60 A HA -0.255 4.050 4.320 -0.025 0.000 0.220 60 A C 2.528 180.176 177.584 0.106 0.000 1.170 60 A CA 2.292 54.382 52.037 0.089 0.000 0.636 60 A CB -0.760 18.287 19.000 0.079 0.000 0.810 60 A HN 0.483 nan 8.150 nan 0.000 0.448 61 S N -0.706 115.073 115.700 0.133 0.000 2.368 61 S HA -0.044 4.410 4.470 -0.025 0.000 0.225 61 S C 1.690 176.425 174.600 0.225 0.000 1.030 61 S CA 1.446 59.769 58.200 0.205 0.000 0.999 61 S CB -0.335 63.078 63.200 0.355 0.000 0.844 61 S HN 0.513 nan 8.310 nan 0.000 0.459 62 L N 0.838 122.211 121.223 0.249 0.000 2.509 62 L HA 0.236 4.561 4.340 -0.025 0.000 0.222 62 L C 2.540 179.577 176.870 0.279 0.000 1.123 62 L CA 0.464 55.537 54.840 0.387 0.000 0.856 62 L CB -0.484 41.860 42.059 0.474 0.000 0.985 62 L HN 0.303 nan 8.230 nan 0.000 0.456 63 A N 1.067 123.984 122.820 0.161 0.000 1.849 63 A HA -0.296 4.008 4.320 -0.025 0.000 0.217 63 A C 2.595 180.193 177.584 0.023 0.000 1.202 63 A CA 2.258 54.353 52.037 0.098 0.000 0.629 63 A CB -0.905 18.136 19.000 0.068 0.000 0.834 63 A HN 0.375 nan 8.150 nan 0.000 0.447 64 A N -0.586 122.223 122.820 -0.019 0.000 1.917 64 A HA -0.224 4.081 4.320 -0.025 0.000 0.219 64 A C 2.128 179.595 177.584 -0.196 0.000 1.182 64 A CA 2.109 54.098 52.037 -0.080 0.000 0.633 64 A CB -0.455 18.504 19.000 -0.068 0.000 0.819 64 A HN 0.611 nan 8.150 nan 0.000 0.448 65 K N -2.455 117.724 120.400 -0.369 0.000 2.243 65 K HA -0.038 4.267 4.320 -0.025 0.000 0.201 65 K C 1.161 177.188 176.600 -0.954 0.000 1.051 65 K CA 1.093 56.889 56.287 -0.819 0.000 0.970 65 K CB -0.038 31.715 32.500 -1.245 0.000 0.755 65 K HN 0.781 nan 8.250 nan 0.000 0.465 66 W N 1.550 122.900 121.300 0.083 0.000 2.870 66 W HA 0.226 4.870 4.660 -0.028 0.000 0.358 66 W C 0.202 176.731 176.519 0.017 0.000 1.043 66 W CA -0.920 56.466 57.345 0.067 0.000 1.692 66 W CB 0.547 30.118 29.460 0.186 0.000 1.100 66 W HN -0.226 nan 8.180 nan 0.000 0.557 67 K N 1.185 121.669 120.400 0.140 0.000 2.368 67 K HA 0.355 4.660 4.320 -0.025 0.000 0.282 67 K C 1.193 177.822 176.600 0.049 0.000 1.035 67 K CA 1.149 57.485 56.287 0.082 0.000 0.973 67 K CB 0.539 33.064 32.500 0.042 0.000 0.957 67 K HN 0.170 nan 8.250 nan 0.000 0.474 68 G N 2.750 111.572 108.800 0.036 0.000 2.157 68 G HA2 -0.184 3.761 3.960 -0.025 0.000 0.248 68 G HA3 -0.184 3.761 3.960 -0.025 0.000 0.248 68 G C -0.361 174.550 174.900 0.020 0.000 0.979 68 G CA -0.039 45.071 45.100 0.018 0.000 0.650 68 G HN 0.533 nan 8.290 nan 0.000 0.529 69 K N 0.818 121.238 120.400 0.034 0.000 2.123 69 K HA 0.707 5.011 4.320 -0.025 0.000 0.248 69 K C 0.712 177.294 176.600 -0.031 0.000 0.969 69 K CA 0.087 56.385 56.287 0.019 0.000 0.882 69 K CB 1.603 34.139 32.500 0.060 0.000 1.080 69 K HN 0.565 nan 8.250 nan 0.000 0.441 70 S N -0.657 115.014 115.700 -0.049 0.000 2.672 70 S HA 0.192 4.647 4.470 -0.025 0.000 0.276 70 S C 1.028 175.561 174.600 -0.111 0.000 1.207 70 S CA -0.556 57.606 58.200 -0.064 0.000 1.002 70 S CB 1.378 64.551 63.200 -0.045 0.000 0.998 70 S HN 0.421 nan 8.310 nan 0.000 0.542 71 S N 0.563 116.203 115.700 -0.100 0.000 2.383 71 S HA -0.155 4.300 4.470 -0.025 0.000 0.229 71 S C 1.690 176.223 174.600 -0.111 0.000 1.030 71 S CA 1.495 59.624 58.200 -0.117 0.000 1.002 71 S CB -0.553 62.604 63.200 -0.071 0.000 0.829 71 S HN 0.870 nan 8.310 nan 0.000 0.467 72 E N 0.796 120.951 120.200 -0.076 0.000 2.107 72 E HA -0.156 4.179 4.350 -0.025 0.000 0.191 72 E C 2.134 178.695 176.600 -0.065 0.000 0.982 72 E CA 0.769 57.135 56.400 -0.056 0.000 0.809 72 E CB -0.025 29.652 29.700 -0.038 0.000 0.756 72 E HN 0.606 nan 8.360 nan 0.000 0.459 73 E N 0.252 120.403 120.200 -0.082 0.000 2.072 73 E HA -0.147 4.188 4.350 -0.025 0.000 0.190 73 E C 2.249 178.761 176.600 -0.146 0.000 0.982 73 E CA 0.537 56.892 56.400 -0.074 0.000 0.803 73 E CB 0.040 29.713 29.700 -0.046 0.000 0.755 73 E HN 0.267 nan 8.360 nan 0.000 0.453 74 L N 0.649 121.689 121.223 -0.306 0.000 2.131 74 L HA -0.182 4.142 4.340 -0.025 0.000 0.210 74 L C 2.553 179.191 176.870 -0.387 0.000 1.092 74 L CA 0.394 54.820 54.840 -0.690 0.000 0.759 74 L CB -0.329 41.037 42.059 -1.155 0.000 0.903 74 L HN 0.239 nan 8.230 nan 0.000 0.435 75 L N 0.491 121.649 121.223 -0.109 0.000 2.109 75 L HA -0.154 4.171 4.340 -0.025 0.000 0.207 75 L C 2.308 179.254 176.870 0.126 0.000 1.086 75 L CA 1.582 56.500 54.840 0.131 0.000 0.760 75 L CB -0.386 41.701 42.059 0.046 0.000 0.910 75 L HN 0.412 nan 8.230 nan 0.000 0.437 76 E N -1.936 118.286 120.200 0.036 0.000 2.437 76 E HA 0.057 4.392 4.350 -0.025 0.000 0.189 76 E C -0.484 176.147 176.600 0.051 0.000 1.054 76 E CA 0.037 56.457 56.400 0.033 0.000 0.874 76 E CB -0.280 29.425 29.700 0.009 0.000 1.011 76 E HN 0.264 nan 8.360 nan 0.000 0.474 77 T N 1.391 115.986 114.554 0.067 0.000 2.912 77 T HA 0.270 4.605 4.350 -0.025 0.000 0.326 77 T C 0.936 175.722 174.700 0.144 0.000 1.080 77 T CA -0.562 61.584 62.100 0.076 0.000 1.000 77 T CB 1.194 70.072 68.868 0.017 0.000 1.008 77 T HN 0.112 nan 8.240 nan 0.000 0.473 78 L N 1.748 123.065 121.223 0.156 0.000 1.970 78 L HA -0.144 4.181 4.340 -0.025 0.000 0.212 78 L C 2.630 179.596 176.870 0.160 0.000 1.071 78 L CA 1.521 56.467 54.840 0.177 0.000 0.751 78 L CB -0.275 41.841 42.059 0.094 0.000 0.889 78 L HN 0.600 nan 8.230 nan 0.000 0.432 79 D N -0.125 120.377 120.400 0.170 0.000 2.191 79 D HA -0.336 4.289 4.640 -0.025 0.000 0.190 79 D C 1.972 178.370 176.300 0.164 0.000 1.007 79 D CA 1.713 55.855 54.000 0.236 0.000 0.865 79 D CB -0.256 40.791 40.800 0.411 0.000 0.929 79 D HN 0.307 nan 8.370 nan 0.000 0.447 80 F N -0.406 119.320 119.950 -0.373 0.000 2.091 80 F HA -0.279 4.233 4.527 -0.025 0.000 0.299 80 F C 1.992 177.388 175.800 -0.673 0.000 1.103 80 F CA 1.663 59.002 58.000 -1.101 0.000 1.228 80 F CB -0.551 37.462 39.000 -1.644 0.000 0.984 80 F HN 0.043 nan 8.300 nan 0.000 0.477 81 Y N 0.213 120.332 120.300 -0.301 0.000 2.439 81 Y HA -0.062 4.473 4.550 -0.025 0.000 0.292 81 Y C 2.458 178.226 175.900 -0.220 0.000 1.130 81 Y CA 1.059 58.969 58.100 -0.317 0.000 1.254 81 Y CB -0.375 38.009 38.460 -0.126 0.000 1.000 81 Y HN -0.026 nan 8.280 nan 0.000 0.554 82 R N -0.114 120.374 120.500 -0.021 0.000 2.090 82 R HA -0.126 4.199 4.340 -0.025 0.000 0.228 82 R C 1.362 177.650 176.300 -0.021 0.000 1.110 82 R CA 1.405 57.508 56.100 0.006 0.000 0.973 82 R CB -0.308 30.026 30.300 0.056 0.000 0.869 82 R HN 0.328 nan 8.270 nan 0.000 0.440 83 D N 0.874 121.266 120.400 -0.014 0.000 2.178 83 D HA -0.101 4.524 4.640 -0.025 0.000 0.201 83 D C 1.908 178.202 176.300 -0.010 0.000 0.980 83 D CA 1.002 55.036 54.000 0.056 0.000 0.842 83 D CB -0.026 40.941 40.800 0.279 0.000 0.948 83 D HN 0.236 nan 8.370 nan 0.000 0.472 84 I N 0.382 120.855 120.570 -0.161 0.000 2.233 84 I HA -0.171 3.983 4.170 -0.025 0.000 0.243 84 I C 2.369 178.472 176.117 -0.024 0.000 1.093 84 I CA 0.582 61.842 61.300 -0.068 0.000 1.380 84 I CB -0.111 37.720 38.000 -0.282 0.000 1.067 84 I HN -0.068 nan 8.210 nan 0.000 0.413 85 I N 0.089 120.621 120.570 -0.063 0.000 2.179 85 I HA -0.236 3.919 4.170 -0.025 0.000 0.242 85 I C 1.458 177.516 176.117 -0.098 0.000 1.088 85 I CA 1.400 62.664 61.300 -0.061 0.000 1.357 85 I CB -0.165 37.804 38.000 -0.052 0.000 1.051 85 I HN 0.067 nan 8.210 nan 0.000 0.409 86 S N 0.469 116.099 115.700 -0.117 0.000 2.624 86 S HA 0.314 4.769 4.470 -0.025 0.000 0.246 86 S C 0.487 174.929 174.600 -0.262 0.000 1.072 86 S CA -0.353 57.759 58.200 -0.146 0.000 1.045 86 S CB 0.357 63.516 63.200 -0.068 0.000 0.851 86 S HN 0.418 nan 8.310 nan 0.000 0.480 87 G N 2.828 111.319 108.800 -0.515 0.000 2.527 87 G HA2 0.333 4.278 3.960 -0.025 0.000 0.248 87 G HA3 0.333 4.278 3.960 -0.025 0.000 0.248 87 G C -2.239 172.032 174.900 -1.048 0.000 1.231 87 G CA -1.348 43.197 45.100 -0.925 0.000 0.838 87 G HN 0.094 nan 8.290 nan 0.000 0.570 88 P HA 0.159 nan 4.420 nan 0.000 0.238 88 P C -1.093 176.182 177.300 -0.042 0.000 1.714 88 P CA 0.121 63.094 63.100 -0.212 0.000 0.908 88 P CB -0.889 30.808 31.700 -0.005 0.000 1.893 89 F N -3.014 116.970 119.950 0.057 0.000 2.693 89 F HA 0.579 5.089 4.527 -0.028 0.000 0.309 89 F C -0.283 175.568 175.800 0.086 0.000 1.129 89 F CA -2.080 55.960 58.000 0.067 0.000 0.948 89 F CB 0.885 39.929 39.000 0.073 0.000 1.315 89 F HN -0.253 nan 8.300 nan 0.000 0.447 90 E N 1.122 121.537 120.200 0.359 0.000 2.366 90 E HA 0.456 4.791 4.350 -0.025 0.000 0.266 90 E C -1.362 175.509 176.600 0.452 0.000 1.051 90 E CA -0.490 56.113 56.400 0.339 0.000 0.884 90 E CB 0.907 30.818 29.700 0.352 0.000 1.006 90 E HN 0.599 nan 8.360 nan 0.000 0.417 91 K N 2.512 123.102 120.400 0.316 0.000 2.371 91 K HA 0.470 4.775 4.320 -0.025 0.000 0.251 91 K C -1.435 175.191 176.600 0.042 0.000 0.934 91 K CA -0.731 55.687 56.287 0.217 0.000 0.798 91 K CB 1.746 34.344 32.500 0.164 0.000 1.204 91 K HN 0.234 nan 8.250 nan 0.000 0.427 92 L N 3.610 124.753 121.223 -0.134 0.000 2.356 92 L HA 0.605 4.930 4.340 -0.025 0.000 0.277 92 L C -1.623 175.299 176.870 0.088 0.000 0.996 92 L CA -0.429 54.278 54.840 -0.221 0.000 0.822 92 L CB 1.077 42.620 42.059 -0.860 0.000 1.256 92 L HN 0.631 nan 8.230 nan 0.000 0.413 93 I N 5.048 125.724 120.570 0.178 0.000 2.418 93 I HA 0.523 4.678 4.170 -0.025 0.000 0.287 93 I C -0.425 175.829 176.117 0.229 0.000 1.008 93 I CA -0.676 60.765 61.300 0.236 0.000 1.104 93 I CB 1.629 39.755 38.000 0.211 0.000 1.264 93 I HN 0.499 nan 8.210 nan 0.000 0.438 94 R N 4.767 125.357 120.500 0.151 0.000 2.360 94 R HA 0.550 4.875 4.340 -0.025 0.000 0.318 94 R C -0.555 175.777 176.300 0.054 0.000 0.950 94 R CA -0.477 55.514 56.100 -0.182 0.000 0.837 94 R CB 1.814 31.813 30.300 -0.501 0.000 1.165 94 R HN 0.861 nan 8.270 nan 0.000 0.458 95 G N 2.182 110.977 108.800 -0.008 0.000 2.329 95 G HA2 0.329 4.274 3.960 -0.025 0.000 0.309 95 G HA3 0.329 4.274 3.960 -0.025 0.000 0.309 95 G C -0.833 174.025 174.900 -0.070 0.000 1.110 95 G CA -0.207 44.929 45.100 0.059 0.000 0.923 95 G HN 0.509 nan 8.290 nan 0.000 0.430 96 S N 1.362 117.080 115.700 0.029 0.000 2.472 96 S HA 0.521 4.976 4.470 -0.025 0.000 0.303 96 S C -0.070 174.527 174.600 -0.005 0.000 1.099 96 S CA -0.759 57.437 58.200 -0.005 0.000 1.077 96 S CB 1.866 65.067 63.200 0.001 0.000 1.031 96 S HN 0.479 nan 8.310 nan 0.000 0.487 97 K N 1.489 121.874 120.400 -0.025 0.000 2.118 97 K HA 0.490 4.795 4.320 -0.025 0.000 0.264 97 K C 0.512 177.104 176.600 -0.014 0.000 1.000 97 K CA -0.208 56.058 56.287 -0.035 0.000 0.929 97 K CB 0.526 32.996 32.500 -0.050 0.000 1.021 97 K HN 0.508 nan 8.250 nan 0.000 0.463 98 I N 0.483 121.034 120.570 -0.031 0.000 3.883 98 I HA 0.107 4.262 4.170 -0.025 0.000 0.305 98 I C 0.176 176.234 176.117 -0.097 0.000 1.247 98 I CA 0.128 61.411 61.300 -0.029 0.000 1.350 98 I CB 0.495 38.503 38.000 0.014 0.000 1.194 98 I HN 0.282 nan 8.210 nan 0.000 0.441 99 R N 1.603 121.974 120.500 -0.215 0.000 2.599 99 R HA 0.309 4.634 4.340 -0.025 0.000 0.295 99 R C -0.312 175.804 176.300 -0.306 0.000 0.963 99 R CA -0.779 55.108 56.100 -0.356 0.000 0.883 99 R CB 1.873 31.690 30.300 -0.806 0.000 1.171 99 R HN -0.004 nan 8.270 nan 0.000 0.450 100 E N 1.645 121.722 120.200 -0.205 0.000 2.565 100 E HA -0.100 4.235 4.350 -0.025 0.000 0.268 100 E C -0.869 175.658 176.600 -0.121 0.000 1.000 100 E CA 0.981 57.313 56.400 -0.113 0.000 0.964 100 E CB 0.524 30.175 29.700 -0.082 0.000 0.955 100 E HN 0.162 nan 8.360 nan 0.000 0.459 101 L N 2.196 123.417 121.223 -0.003 0.000 2.795 101 L HA 0.049 4.374 4.340 -0.025 0.000 0.260 101 L C -0.186 176.801 176.870 0.195 0.000 0.935 101 L CA -0.127 54.746 54.840 0.056 0.000 0.985 101 L CB 1.376 43.446 42.059 0.018 0.000 1.433 101 L HN 0.550 nan 8.230 nan 0.000 0.447 102 S N 1.967 117.773 115.700 0.176 0.000 2.617 102 S HA 0.512 4.967 4.470 -0.025 0.000 0.259 102 S C 1.255 176.076 174.600 0.368 0.000 1.301 102 S CA 0.129 58.460 58.200 0.220 0.000 0.984 102 S CB 1.041 64.314 63.200 0.122 0.000 0.954 102 S HN 0.901 nan 8.310 nan 0.000 0.572 103 G N 0.902 109.923 108.800 0.369 0.000 2.453 103 G HA2 -0.044 3.901 3.960 -0.025 0.000 0.215 103 G HA3 -0.044 3.901 3.960 -0.025 0.000 0.215 103 G C -1.054 174.054 174.900 0.345 0.000 1.201 103 G CA 0.678 46.096 45.100 0.530 0.000 0.784 103 G HN 0.643 nan 8.290 nan 0.000 0.545 104 P HA -0.050 nan 4.420 nan 0.000 0.216 104 P C 1.645 178.998 177.300 0.088 0.000 1.150 104 P CA 1.340 64.514 63.100 0.125 0.000 0.837 104 P CB 0.012 31.770 31.700 0.097 0.000 0.786 105 E N -1.872 118.398 120.200 0.118 0.000 2.051 105 E HA -0.227 4.108 4.350 -0.025 0.000 0.192 105 E C 2.023 178.678 176.600 0.092 0.000 0.991 105 E CA 1.099 57.560 56.400 0.102 0.000 0.799 105 E CB -0.645 29.129 29.700 0.124 0.000 0.748 105 E HN 0.310 nan 8.360 nan 0.000 0.449 106 Y N 1.709 122.004 120.300 -0.008 0.000 2.184 106 Y HA -0.205 4.329 4.550 -0.026 0.000 0.290 106 Y C 2.620 178.414 175.900 -0.177 0.000 1.129 106 Y CA 1.652 59.701 58.100 -0.085 0.000 1.144 106 Y CB -0.362 37.999 38.460 -0.165 0.000 0.995 106 Y HN 0.025 nan 8.280 nan 0.000 0.513 107 S N 0.696 116.163 115.700 -0.389 0.000 2.399 107 S HA -0.258 4.197 4.470 -0.025 0.000 0.231 107 S C 2.209 176.640 174.600 -0.282 0.000 1.022 107 S CA 1.115 58.960 58.200 -0.592 0.000 0.983 107 S CB -0.713 62.096 63.200 -0.651 0.000 0.803 107 S HN 0.600 nan 8.310 nan 0.000 0.480 108 R N 1.855 122.253 120.500 -0.170 0.000 2.122 108 R HA -0.200 4.125 4.340 -0.025 0.000 0.236 108 R C 2.469 178.691 176.300 -0.131 0.000 1.129 108 R CA 2.078 58.119 56.100 -0.098 0.000 0.925 108 R CB -0.510 29.760 30.300 -0.050 0.000 0.850 108 R HN 0.540 nan 8.270 nan 0.000 0.431 109 K N -0.145 120.156 120.400 -0.166 0.000 2.103 109 K HA -0.111 4.194 4.320 -0.025 0.000 0.207 109 K C 1.946 178.428 176.600 -0.196 0.000 1.048 109 K CA 1.653 57.844 56.287 -0.160 0.000 0.930 109 K CB 0.041 32.452 32.500 -0.148 0.000 0.716 109 K HN 0.152 nan 8.250 nan 0.000 0.444 110 V N 1.380 121.121 119.914 -0.289 0.000 2.343 110 V HA -0.271 3.834 4.120 -0.025 0.000 0.247 110 V C 2.350 178.331 176.094 -0.189 0.000 1.051 110 V CA 1.880 64.027 62.300 -0.254 0.000 1.036 110 V CB -0.380 31.265 31.823 -0.295 0.000 0.654 110 V HN 0.396 nan 8.190 nan 0.000 0.451 111 M N -0.611 118.902 119.600 -0.145 0.000 2.117 111 M HA -0.198 4.267 4.480 -0.025 0.000 0.262 111 M C 2.209 178.419 176.300 -0.150 0.000 1.065 111 M CA 1.832 57.048 55.300 -0.141 0.000 1.114 111 M CB -0.550 32.029 32.600 -0.036 0.000 1.361 111 M HN 0.376 nan 8.290 nan 0.000 0.408 112 E N 0.619 120.742 120.200 -0.129 0.000 2.023 112 E HA -0.200 4.135 4.350 -0.025 0.000 0.196 112 E C 1.805 178.320 176.600 -0.141 0.000 1.003 112 E CA 1.275 57.598 56.400 -0.127 0.000 0.809 112 E CB -0.208 29.429 29.700 -0.104 0.000 0.755 112 E HN 0.474 nan 8.360 nan 0.000 0.449 113 N N 0.326 118.945 118.700 -0.135 0.000 2.132 113 N HA -0.191 4.534 4.740 -0.025 0.000 0.191 113 N C 1.917 177.352 175.510 -0.124 0.000 1.015 113 N CA 1.257 54.233 53.050 -0.124 0.000 0.864 113 N CB -0.332 38.076 38.487 -0.132 0.000 1.006 113 N HN 0.267 nan 8.380 nan 0.000 0.430 114 C N 0.128 119.330 119.300 -0.163 0.000 2.508 114 C HA -0.008 4.437 4.460 -0.025 0.000 0.280 114 C C 2.917 177.818 174.990 -0.148 0.000 1.262 114 C CA 0.028 58.952 59.018 -0.157 0.000 1.706 114 C CB -1.005 26.584 27.740 -0.252 0.000 2.078 114 C HN 0.203 nan 8.230 nan 0.000 0.480 115 V N 1.853 121.621 119.914 -0.244 0.000 2.250 115 V HA -0.317 3.788 4.120 -0.025 0.000 0.250 115 V C 2.744 178.607 176.094 -0.385 0.000 1.060 115 V CA 2.523 64.552 62.300 -0.452 0.000 1.030 115 V CB -1.484 30.066 31.823 -0.456 0.000 0.643 115 V HN 0.630 nan 8.190 nan 0.000 0.445 116 A N -0.495 122.183 122.820 -0.237 0.000 1.873 116 A HA -0.356 3.949 4.320 -0.025 0.000 0.218 116 A C 2.283 179.785 177.584 -0.138 0.000 1.193 116 A CA 2.394 54.325 52.037 -0.176 0.000 0.629 116 A CB -1.089 17.835 19.000 -0.126 0.000 0.826 116 A HN 0.779 nan 8.150 nan 0.000 0.447 117 H N 0.035 119.014 119.070 -0.152 0.000 2.352 117 H HA -0.079 4.462 4.556 -0.025 0.000 0.299 117 H C 1.941 177.220 175.328 -0.082 0.000 1.097 117 H CA 1.865 57.854 56.048 -0.097 0.000 1.311 117 H CB -0.252 29.466 29.762 -0.073 0.000 1.377 117 H HN 0.433 nan 8.280 nan 0.000 0.504 118 L N 0.600 121.691 121.223 -0.220 0.000 2.017 118 L HA -0.186 4.139 4.340 -0.025 0.000 0.208 118 L C 2.929 179.702 176.870 -0.161 0.000 1.073 118 L CA 1.437 56.166 54.840 -0.185 0.000 0.745 118 L CB -0.346 41.706 42.059 -0.013 0.000 0.894 118 L HN 0.219 nan 8.230 nan 0.000 0.432 119 K N 0.034 120.318 120.400 -0.194 0.000 2.063 119 K HA -0.170 4.135 4.320 -0.025 0.000 0.208 119 K C 2.379 178.912 176.600 -0.112 0.000 1.048 119 K CA 1.845 58.062 56.287 -0.117 0.000 0.928 119 K CB -0.235 32.166 32.500 -0.164 0.000 0.713 119 K HN 0.402 nan 8.250 nan 0.000 0.442 120 S N 1.037 116.639 115.700 -0.162 0.000 2.368 120 S HA -0.101 4.354 4.470 -0.025 0.000 0.224 120 S C 2.018 176.539 174.600 -0.132 0.000 1.029 120 S CA 1.227 59.342 58.200 -0.142 0.000 0.988 120 S CB -0.752 62.355 63.200 -0.156 0.000 0.838 120 S HN 0.194 nan 8.310 nan 0.000 0.462 121 V N -1.222 118.564 119.914 -0.214 0.000 3.636 121 V HA 0.593 4.698 4.120 -0.025 0.000 0.279 121 V C 1.403 177.439 176.094 -0.096 0.000 1.263 121 V CA -0.060 62.143 62.300 -0.161 0.000 1.182 121 V CB -1.356 30.315 31.823 -0.253 0.000 0.955 121 V HN 0.834 nan 8.190 nan 0.000 0.443 122 G N 1.447 110.202 108.800 -0.074 0.000 2.198 122 G HA2 -0.255 3.689 3.960 -0.025 0.000 0.260 122 G HA3 -0.255 3.689 3.960 -0.025 0.000 0.260 122 G C 0.371 175.264 174.900 -0.011 0.000 1.025 122 G CA 0.712 45.794 45.100 -0.030 0.000 0.769 122 G HN 1.468 nan 8.290 nan 0.000 0.507 123 T N -3.582 110.967 114.554 -0.009 0.000 3.516 123 T HA 0.489 4.824 4.350 -0.025 0.000 0.245 123 T C -0.464 174.300 174.700 0.107 0.000 1.077 123 T CA -0.616 61.498 62.100 0.024 0.000 1.222 123 T CB 0.460 69.331 68.868 0.004 0.000 1.045 123 T HN 0.713 nan 8.240 nan 0.000 0.585 124 Y N 1.414 121.685 120.300 -0.049 0.000 2.584 124 Y HA 0.645 5.180 4.550 -0.026 0.000 0.358 124 Y C 0.532 176.417 175.900 -0.025 0.000 1.028 124 Y CA -1.336 56.741 58.100 -0.038 0.000 1.148 124 Y CB 0.410 38.842 38.460 -0.047 0.000 1.126 124 Y HN 0.530 nan 8.280 nan 0.000 0.658 125 G N 1.402 110.070 108.800 -0.220 0.000 2.574 125 G HA2 0.080 4.025 3.960 -0.025 0.000 0.248 125 G HA3 0.080 4.025 3.960 -0.025 0.000 0.248 125 G C 0.395 175.098 174.900 -0.327 0.000 1.422 125 G CA -0.150 44.822 45.100 -0.214 0.000 1.051 125 G HN 0.359 nan 8.290 nan 0.000 0.560 126 D N 0.064 120.346 120.400 -0.196 0.000 2.077 126 D HA -0.099 4.526 4.640 -0.025 0.000 0.196 126 D C 2.740 178.948 176.300 -0.155 0.000 0.986 126 D CA 1.534 55.430 54.000 -0.174 0.000 0.829 126 D CB -0.681 40.062 40.800 -0.095 0.000 0.983 126 D HN 0.326 nan 8.370 nan 0.000 0.453 127 A N 0.900 123.659 122.820 -0.102 0.000 2.042 127 A HA -0.241 4.064 4.320 -0.025 0.000 0.222 127 A C 1.980 179.528 177.584 -0.060 0.000 1.167 127 A CA 1.762 53.764 52.037 -0.059 0.000 0.649 127 A CB -0.434 18.547 19.000 -0.033 0.000 0.809 127 A HN 0.116 nan 8.150 nan 0.000 0.457 128 E N -0.560 119.567 120.200 -0.123 0.000 2.170 128 E HA 0.213 4.548 4.350 -0.025 0.000 0.191 128 E C 2.151 178.685 176.600 -0.110 0.000 0.981 128 E CA 0.931 57.282 56.400 -0.083 0.000 0.830 128 E CB -0.376 29.289 29.700 -0.058 0.000 0.775 128 E HN 0.559 nan 8.360 nan 0.000 0.470 129 A N 0.829 123.451 122.820 -0.330 0.000 1.968 129 A HA -0.156 4.149 4.320 -0.025 0.000 0.217 129 A C 1.840 179.415 177.584 -0.015 0.000 1.169 129 A CA 1.266 53.170 52.037 -0.222 0.000 0.638 129 A CB -0.261 18.544 19.000 -0.326 0.000 0.812 129 A HN 0.155 nan 8.150 nan 0.000 0.446 130 E N -0.257 119.927 120.200 -0.025 0.000 2.158 130 E HA 0.040 4.375 4.350 -0.025 0.000 0.191 130 E C 2.232 178.880 176.600 0.079 0.000 0.982 130 E CA 0.679 57.097 56.400 0.030 0.000 0.823 130 E CB -0.204 29.504 29.700 0.013 0.000 0.766 130 E HN 0.600 nan 8.360 nan 0.000 0.468 131 A N 1.083 123.949 122.820 0.076 0.000 1.902 131 A HA -0.173 4.132 4.320 -0.025 0.000 0.217 131 A C 2.071 179.768 177.584 0.187 0.000 1.181 131 A CA 1.179 53.290 52.037 0.123 0.000 0.623 131 A CB -0.221 18.836 19.000 0.095 0.000 0.818 131 A HN 0.113 nan 8.150 nan 0.000 0.443 132 M N -1.084 118.612 119.600 0.160 0.000 2.254 132 M HA -0.071 4.394 4.480 -0.025 0.000 0.265 132 M C 2.145 178.597 176.300 0.253 0.000 1.066 132 M CA 1.451 56.863 55.300 0.188 0.000 1.123 132 M CB -1.104 31.603 32.600 0.179 0.000 1.388 132 M HN 0.530 nan 8.290 nan 0.000 0.425 133 Q N 0.809 120.725 119.800 0.193 0.000 2.083 133 Q HA -0.099 4.226 4.340 -0.025 0.000 0.198 133 Q C 1.965 178.088 176.000 0.205 0.000 0.969 133 Q CA 1.676 57.585 55.803 0.176 0.000 0.838 133 Q CB -0.256 28.552 28.738 0.118 0.000 0.900 133 Q HN 0.475 nan 8.270 nan 0.000 0.436 134 K N -1.096 119.427 120.400 0.204 0.000 2.211 134 K HA -0.129 4.176 4.320 -0.025 0.000 0.203 134 K C 1.867 178.635 176.600 0.279 0.000 1.050 134 K CA 0.938 57.345 56.287 0.199 0.000 0.945 134 K CB -0.258 32.342 32.500 0.167 0.000 0.732 134 K HN 0.260 nan 8.250 nan 0.000 0.451 135 F N 1.053 121.121 119.950 0.198 0.000 2.146 135 F HA -0.078 4.433 4.527 -0.026 0.000 0.298 135 F C 2.019 178.045 175.800 0.377 0.000 1.096 135 F CA 1.376 59.549 58.000 0.289 0.000 1.275 135 F CB -0.320 38.832 39.000 0.252 0.000 1.008 135 F HN 0.065 nan 8.300 nan 0.000 0.480 136 A N 0.060 123.160 122.820 0.466 0.000 1.858 136 A HA -0.221 4.084 4.320 -0.025 0.000 0.216 136 A C 2.020 179.764 177.584 0.267 0.000 1.190 136 A CA 1.873 54.108 52.037 0.330 0.000 0.617 136 A CB -1.061 18.086 19.000 0.244 0.000 0.827 136 A HN 0.406 nan 8.150 nan 0.000 0.443 137 E N -0.038 120.287 120.200 0.208 0.000 2.114 137 E HA -0.176 4.159 4.350 -0.025 0.000 0.199 137 E C 2.061 178.736 176.600 0.125 0.000 1.008 137 E CA 1.557 58.044 56.400 0.144 0.000 0.810 137 E CB -0.492 29.278 29.700 0.118 0.000 0.739 137 E HN 0.556 nan 8.360 nan 0.000 0.456 138 A N -1.083 121.823 122.820 0.145 0.000 2.125 138 A HA -0.124 4.181 4.320 -0.025 0.000 0.219 138 A C 1.695 179.245 177.584 -0.057 0.000 1.156 138 A CA 0.984 53.069 52.037 0.080 0.000 0.671 138 A CB -0.555 18.504 19.000 0.098 0.000 0.794 138 A HN 0.286 nan 8.150 nan 0.000 0.459 139 F N -0.466 119.468 119.950 -0.027 0.000 2.754 139 F HA 0.145 4.657 4.527 -0.025 0.000 0.297 139 F C 2.029 177.770 175.800 -0.100 0.000 1.122 139 F CA 0.644 58.596 58.000 -0.081 0.000 1.400 139 F CB 0.182 39.233 39.000 0.086 0.000 1.117 139 F HN 0.087 nan 8.300 nan 0.000 0.587 140 K N 0.252 120.710 120.400 0.096 0.000 2.097 140 K HA -0.098 4.207 4.320 -0.025 0.000 0.205 140 K C -0.799 175.776 176.600 -0.041 0.000 1.050 140 K CA 1.273 57.587 56.287 0.044 0.000 0.938 140 K CB -1.199 31.331 32.500 0.051 0.000 0.718 140 K HN 0.212 nan 8.250 nan 0.000 0.442 141 P HA 0.013 nan 4.420 nan 0.000 0.249 141 P C -0.533 176.631 177.300 -0.228 0.000 1.229 141 P CA 0.469 63.483 63.100 -0.144 0.000 0.788 141 P CB 0.363 31.979 31.700 -0.141 0.000 1.072 142 V N 0.319 120.041 119.914 -0.319 0.000 2.630 142 V HA 0.443 4.548 4.120 -0.025 0.000 0.305 142 V C -0.050 175.884 176.094 -0.267 0.000 1.046 142 V CA -0.722 61.305 62.300 -0.455 0.000 0.934 142 V CB 1.807 33.065 31.823 -0.943 0.000 1.003 142 V HN -0.057 nan 8.190 nan 0.000 0.451 143 N N 1.286 119.791 118.700 -0.326 0.000 2.249 143 N HA 0.540 5.265 4.740 -0.025 0.000 0.296 143 N C -1.589 173.762 175.510 -0.265 0.000 1.051 143 N CA -0.522 52.447 53.050 -0.135 0.000 0.815 143 N CB 1.505 39.940 38.487 -0.087 0.000 1.487 143 N HN 0.414 nan 8.380 nan 0.000 0.475 144 F N 4.081 124.002 119.950 -0.048 0.000 2.300 144 F HA 0.428 4.939 4.527 -0.026 0.000 0.364 144 F C -1.682 174.078 175.800 -0.067 0.000 1.090 144 F CA -1.606 56.357 58.000 -0.061 0.000 1.200 144 F CB 0.879 39.827 39.000 -0.087 0.000 1.493 144 F HN 0.307 nan 8.300 nan 0.000 0.518 145 P HA 0.127 nan 4.420 nan 0.000 0.282 145 P C -2.652 174.661 177.300 0.022 0.000 1.286 145 P CA -1.448 61.659 63.100 0.011 0.000 0.777 145 P CB -0.009 31.679 31.700 -0.020 0.000 1.184 146 P HA 0.059 nan 4.420 nan 0.000 0.266 146 P C 1.058 178.363 177.300 0.007 0.000 1.195 146 P CA 1.475 64.568 63.100 -0.011 0.000 0.768 146 P CB -0.300 31.386 31.700 -0.024 0.000 0.838 147 G N 1.492 110.300 108.800 0.014 0.000 2.304 147 G HA2 -0.271 3.674 3.960 -0.025 0.000 0.252 147 G HA3 -0.271 3.674 3.960 -0.025 0.000 0.252 147 G C 0.561 175.486 174.900 0.042 0.000 1.014 147 G CA 0.124 45.234 45.100 0.016 0.000 0.619 147 G HN 0.860 nan 8.290 nan 0.000 0.525 148 A N -0.005 122.861 122.820 0.078 0.000 2.507 148 A HA 0.635 4.940 4.320 -0.025 0.000 0.235 148 A C 0.711 178.439 177.584 0.240 0.000 1.070 148 A CA 1.524 53.641 52.037 0.134 0.000 0.768 148 A CB 0.329 19.398 19.000 0.115 0.000 1.011 148 A HN 1.357 nan 8.150 nan 0.000 0.502 149 S N -0.898 114.967 115.700 0.276 0.000 2.599 149 S HA 0.621 5.075 4.470 -0.025 0.000 0.287 149 S C -0.853 173.994 174.600 0.411 0.000 1.105 149 S CA -0.550 57.767 58.200 0.196 0.000 0.899 149 S CB 1.751 64.925 63.200 -0.044 0.000 1.100 149 S HN 1.305 nan 8.310 nan 0.000 0.482 150 V N 2.162 122.140 119.914 0.106 0.000 2.604 150 V HA 0.735 4.839 4.120 -0.025 0.000 0.305 150 V C -2.005 173.920 176.094 -0.282 0.000 1.043 150 V CA -0.696 61.654 62.300 0.083 0.000 0.888 150 V CB 1.160 32.988 31.823 0.009 0.000 0.995 150 V HN 0.802 nan 8.190 nan 0.000 0.429 151 F N 6.061 125.808 119.950 -0.338 0.000 2.493 151 F HA 0.593 5.105 4.527 -0.024 0.000 0.329 151 F C -0.871 174.735 175.800 -0.324 0.000 1.126 151 F CA -0.456 57.402 58.000 -0.236 0.000 0.937 151 F CB 1.853 40.738 39.000 -0.191 0.000 1.146 151 F HN 0.438 nan 8.300 nan 0.000 0.442 152 Y N 2.580 122.970 120.300 0.149 0.000 2.369 152 Y HA 0.398 4.933 4.550 -0.027 0.000 0.337 152 Y C 0.187 176.144 175.900 0.096 0.000 0.961 152 Y CA -0.833 57.349 58.100 0.137 0.000 1.186 152 Y CB 1.206 39.769 38.460 0.171 0.000 1.139 152 Y HN 0.422 nan 8.280 nan 0.000 0.494 153 R N 3.761 124.381 120.500 0.199 0.000 2.369 153 R HA 0.177 4.501 4.340 -0.025 0.000 0.310 153 R C -0.548 175.845 176.300 0.155 0.000 1.141 153 R CA -0.435 55.747 56.100 0.137 0.000 1.116 153 R CB 0.471 30.831 30.300 0.100 0.000 1.135 153 R HN 0.733 nan 8.270 nan 0.000 0.529 154 Q N 3.217 123.109 119.800 0.153 0.000 2.348 154 Q HA 0.048 4.373 4.340 -0.025 0.000 0.251 154 Q C -0.793 175.280 176.000 0.121 0.000 1.113 154 Q CA 0.058 55.938 55.803 0.127 0.000 0.902 154 Q CB 0.945 29.740 28.738 0.095 0.000 1.333 154 Q HN 0.520 nan 8.270 nan 0.000 0.457 155 S N 4.611 120.376 115.700 0.107 0.000 2.565 155 S HA 0.284 4.739 4.470 -0.025 0.000 0.274 155 S C -1.550 173.085 174.600 0.058 0.000 1.309 155 S CA -1.451 56.807 58.200 0.096 0.000 1.043 155 S CB 0.872 64.121 63.200 0.083 0.000 0.939 155 S HN 0.625 nan 8.310 nan 0.000 0.504 156 P HA 0.054 nan 4.420 nan 0.000 0.239 156 P C -0.256 177.049 177.300 0.008 0.000 1.184 156 P CA 0.565 63.666 63.100 0.002 0.000 0.760 156 P CB 0.020 31.721 31.700 0.002 0.000 0.884 157 D N -0.081 120.335 120.400 0.027 0.000 2.427 157 D HA 0.196 4.820 4.640 -0.025 0.000 0.224 157 D C 1.291 177.608 176.300 0.029 0.000 1.157 157 D CA 0.121 54.136 54.000 0.025 0.000 0.828 157 D CB -0.246 40.572 40.800 0.030 0.000 0.974 157 D HN 0.141 nan 8.370 nan 0.000 0.498 158 G N 1.400 110.218 108.800 0.029 0.000 2.182 158 G HA2 -0.262 3.682 3.960 -0.025 0.000 0.248 158 G HA3 -0.262 3.682 3.960 -0.025 0.000 0.248 158 G C 0.111 175.041 174.900 0.051 0.000 1.042 158 G CA -0.185 44.936 45.100 0.035 0.000 0.775 158 G HN 0.381 nan 8.290 nan 0.000 0.501 159 I N -0.744 119.863 120.570 0.062 0.000 2.647 159 I HA 0.539 4.694 4.170 -0.025 0.000 0.295 159 I C -0.498 175.681 176.117 0.103 0.000 1.078 159 I CA -1.292 60.055 61.300 0.079 0.000 1.048 159 I CB 2.066 40.107 38.000 0.069 0.000 1.239 159 I HN 0.033 nan 8.210 nan 0.000 0.421 160 L N 4.683 125.987 121.223 0.135 0.000 2.276 160 L HA 0.655 4.980 4.340 -0.025 0.000 0.286 160 L C 0.149 177.119 176.870 0.166 0.000 1.024 160 L CA 0.089 55.040 54.840 0.184 0.000 0.826 160 L CB 1.021 43.238 42.059 0.263 0.000 1.211 160 L HN 0.636 nan 8.230 nan 0.000 0.422 161 G N 6.079 114.957 108.800 0.131 0.000 2.372 161 G HA2 0.547 4.492 3.960 -0.025 0.000 0.283 161 G HA3 0.547 4.492 3.960 -0.025 0.000 0.283 161 G C -0.964 173.944 174.900 0.013 0.000 1.177 161 G CA -0.514 44.623 45.100 0.063 0.000 0.842 161 G HN 0.574 nan 8.290 nan 0.000 0.503 162 L N 1.485 122.647 121.223 -0.102 0.000 2.365 162 L HA 0.667 4.991 4.340 -0.025 0.000 0.273 162 L C -0.148 176.394 176.870 -0.547 0.000 1.000 162 L CA -0.652 53.984 54.840 -0.340 0.000 0.819 162 L CB 2.307 44.137 42.059 -0.382 0.000 1.284 162 L HN 0.490 nan 8.230 nan 0.000 0.418 163 S N 1.606 116.834 115.700 -0.787 0.000 2.537 163 S HA 0.760 5.215 4.470 -0.025 0.000 0.270 163 S C -1.214 172.881 174.600 -0.842 0.000 1.142 163 S CA -0.607 57.158 58.200 -0.725 0.000 0.870 163 S CB 1.815 64.796 63.200 -0.365 0.000 1.112 163 S HN 0.325 nan 8.310 nan 0.000 0.466 164 F N 0.698 120.603 119.950 -0.075 0.000 2.577 164 F HA 0.825 5.338 4.527 -0.023 0.000 0.318 164 F C 0.425 176.194 175.800 -0.051 0.000 1.065 164 F CA -0.768 57.202 58.000 -0.050 0.000 0.929 164 F CB 2.076 40.920 39.000 -0.261 0.000 1.237 164 F HN 0.492 nan 8.300 nan 0.000 0.468 165 S N 0.944 116.756 115.700 0.186 0.000 2.540 165 S HA 0.481 4.936 4.470 -0.025 0.000 0.275 165 S C -2.398 172.220 174.600 0.031 0.000 1.123 165 S CA -1.488 56.767 58.200 0.091 0.000 0.907 165 S CB 1.932 65.226 63.200 0.157 0.000 1.081 165 S HN 0.297 nan 8.310 nan 0.000 0.476 166 P HA 0.042 nan 4.420 nan 0.000 0.225 166 P C -0.418 176.880 177.300 -0.003 0.000 1.148 166 P CA 1.091 64.168 63.100 -0.039 0.000 0.779 166 P CB 0.013 31.686 31.700 -0.045 0.000 0.780 167 D N -4.014 116.403 120.400 0.029 0.000 3.076 167 D HA 0.122 4.747 4.640 -0.025 0.000 0.301 167 D C 0.310 176.655 176.300 0.074 0.000 1.260 167 D CA -0.384 53.637 54.000 0.034 0.000 1.027 167 D CB -0.683 40.126 40.800 0.015 0.000 1.370 167 D HN -0.233 nan 8.370 nan 0.000 0.602 168 T N -2.351 112.232 114.554 0.048 0.000 3.206 168 T HA 0.282 4.617 4.350 -0.025 0.000 0.253 168 T C 0.316 175.110 174.700 0.157 0.000 1.042 168 T CA -0.092 62.048 62.100 0.067 0.000 0.931 168 T CB -1.096 67.728 68.868 -0.073 0.000 1.029 168 T HN 0.509 nan 8.240 nan 0.000 0.564 169 S N 1.200 116.967 115.700 0.111 0.000 2.584 169 S HA 0.543 4.998 4.470 -0.025 0.000 0.273 169 S C -0.053 174.514 174.600 -0.055 0.000 1.311 169 S CA -1.045 57.179 58.200 0.040 0.000 1.034 169 S CB 0.664 63.857 63.200 -0.011 0.000 0.939 169 S HN 0.324 nan 8.310 nan 0.000 0.513 170 I N 3.936 124.383 120.570 -0.206 0.000 2.452 170 I HA 0.313 4.467 4.170 -0.025 0.000 0.287 170 I C -2.011 173.857 176.117 -0.415 0.000 1.079 170 I CA -1.989 58.966 61.300 -0.575 0.000 1.387 170 I CB 0.283 38.044 38.000 -0.398 0.000 1.404 170 I HN 0.557 nan 8.210 nan 0.000 0.522 171 P HA 0.161 nan 4.420 nan 0.000 0.274 171 P C -0.193 176.971 177.300 -0.227 0.000 1.237 171 P CA -0.218 62.714 63.100 -0.280 0.000 0.793 171 P CB 0.772 32.321 31.700 -0.252 0.000 0.977 172 E N 0.658 120.770 120.200 -0.147 0.000 2.072 172 E HA -0.027 4.308 4.350 -0.025 0.000 0.190 172 E C 0.371 176.910 176.600 -0.102 0.000 0.982 172 E CA 1.397 57.730 56.400 -0.111 0.000 0.803 172 E CB -0.001 29.652 29.700 -0.079 0.000 0.755 172 E HN 0.504 nan 8.360 nan 0.000 0.453 173 K N 0.595 120.934 120.400 -0.102 0.000 2.328 173 K HA 0.340 4.645 4.320 -0.025 0.000 0.246 173 K C -0.151 176.383 176.600 -0.109 0.000 0.955 173 K CA -0.482 55.753 56.287 -0.086 0.000 0.817 173 K CB 2.077 34.541 32.500 -0.059 0.000 1.208 173 K HN -0.109 nan 8.250 nan 0.000 0.432 174 E N 0.023 120.164 120.200 -0.099 0.000 2.280 174 E HA 0.258 4.593 4.350 -0.025 0.000 0.261 174 E C 0.146 176.691 176.600 -0.091 0.000 1.088 174 E CA -0.386 55.935 56.400 -0.130 0.000 0.915 174 E CB 1.231 30.867 29.700 -0.107 0.000 1.141 174 E HN 0.670 nan 8.360 nan 0.000 0.433 175 A N 0.518 123.270 122.820 -0.113 0.000 2.252 175 A HA 0.517 4.822 4.320 -0.025 0.000 0.213 175 A C 0.348 177.942 177.584 0.017 0.000 1.188 175 A CA 0.697 52.739 52.037 0.008 0.000 0.863 175 A CB 0.426 19.562 19.000 0.227 0.000 0.893 175 A HN 0.490 nan 8.150 nan 0.000 0.495 176 A N -0.827 121.979 122.820 -0.023 0.000 2.590 176 A HA 0.580 4.885 4.320 -0.025 0.000 0.296 176 A C -1.692 175.905 177.584 0.021 0.000 1.050 176 A CA -0.438 51.609 52.037 0.017 0.000 0.697 176 A CB 0.314 19.343 19.000 0.047 0.000 1.277 176 A HN 0.271 nan 8.150 nan 0.000 0.411 177 L N 2.993 124.246 121.223 0.050 0.000 2.342 177 L HA 0.416 4.741 4.340 -0.025 0.000 0.276 177 L C -0.761 176.169 176.870 0.099 0.000 0.997 177 L CA -0.703 54.178 54.840 0.067 0.000 0.838 177 L CB 1.464 43.553 42.059 0.050 0.000 1.224 177 L HN 0.555 nan 8.230 nan 0.000 0.416 178 I N 3.079 123.734 120.570 0.142 0.000 2.294 178 I HA 0.093 4.248 4.170 -0.025 0.000 0.295 178 I C 0.721 176.912 176.117 0.123 0.000 1.098 178 I CA 0.070 61.469 61.300 0.166 0.000 1.277 178 I CB 0.402 38.558 38.000 0.260 0.000 1.434 178 I HN 0.656 nan 8.210 nan 0.000 0.498 179 E N 5.881 126.137 120.200 0.093 0.000 2.110 179 E HA 0.120 4.455 4.350 -0.025 0.000 0.300 179 E C -0.008 176.629 176.600 0.063 0.000 1.278 179 E CA -0.094 56.348 56.400 0.071 0.000 1.365 179 E CB 0.193 29.926 29.700 0.055 0.000 1.283 179 E HN 0.449 nan 8.360 nan 0.000 0.490 180 N N 1.840 120.582 118.700 0.070 0.000 2.336 180 N HA 0.050 4.775 4.740 -0.025 0.000 0.290 180 N C 0.274 175.816 175.510 0.054 0.000 1.058 180 N CA -0.278 52.806 53.050 0.057 0.000 0.865 180 N CB 1.806 40.330 38.487 0.061 0.000 1.581 180 N HN -0.021 nan 8.380 nan 0.000 0.480 181 K N 3.202 123.627 120.400 0.041 0.000 1.973 181 K HA 0.127 4.432 4.320 -0.025 0.000 0.210 181 K C 1.812 178.437 176.600 0.042 0.000 1.045 181 K CA 2.153 58.462 56.287 0.037 0.000 0.937 181 K CB -0.741 31.775 32.500 0.027 0.000 0.721 181 K HN 0.604 nan 8.250 nan 0.000 0.438 182 A N 0.147 122.993 122.820 0.044 0.000 1.958 182 A HA -0.176 4.129 4.320 -0.025 0.000 0.221 182 A C 2.337 179.962 177.584 0.069 0.000 1.178 182 A CA 2.265 54.338 52.037 0.059 0.000 0.642 182 A CB -0.885 18.149 19.000 0.056 0.000 0.816 182 A HN 0.185 nan 8.150 nan 0.000 0.453 183 V N 0.445 120.393 119.914 0.057 0.000 2.649 183 V HA -0.148 3.956 4.120 -0.025 0.000 0.248 183 V C 2.834 178.947 176.094 0.031 0.000 1.054 183 V CA 1.887 64.209 62.300 0.036 0.000 1.073 183 V CB -0.478 31.368 31.823 0.038 0.000 0.699 183 V HN 0.836 nan 8.190 nan 0.000 0.463 184 S N 1.283 117.016 115.700 0.055 0.000 2.440 184 S HA -0.169 4.285 4.470 -0.025 0.000 0.238 184 S C 1.847 176.469 174.600 0.037 0.000 1.010 184 S CA 1.673 59.914 58.200 0.068 0.000 0.972 184 S CB -0.426 62.816 63.200 0.069 0.000 0.774 184 S HN 0.712 nan 8.310 nan 0.000 0.501 185 S N 0.359 116.066 115.700 0.011 0.000 2.523 185 S HA 0.600 5.055 4.470 -0.025 0.000 0.217 185 S C 1.844 176.394 174.600 -0.083 0.000 0.996 185 S CA 0.143 58.328 58.200 -0.025 0.000 0.921 185 S CB -0.096 63.092 63.200 -0.020 0.000 0.829 185 S HN 0.665 nan 8.310 nan 0.000 0.495 186 A N 2.391 125.166 122.820 -0.074 0.000 1.873 186 A HA -0.019 4.286 4.320 -0.025 0.000 0.218 186 A C 2.276 179.722 177.584 -0.229 0.000 1.193 186 A CA 2.056 54.006 52.037 -0.144 0.000 0.629 186 A CB -1.328 17.630 19.000 -0.069 0.000 0.826 186 A HN 0.422 nan 8.150 nan 0.000 0.447 187 V N -0.368 119.411 119.914 -0.225 0.000 2.332 187 V HA -0.247 3.858 4.120 -0.025 0.000 0.248 187 V C 2.499 178.433 176.094 -0.268 0.000 1.055 187 V CA 2.039 64.157 62.300 -0.303 0.000 1.038 187 V CB -0.836 30.696 31.823 -0.486 0.000 0.651 187 V HN 0.586 nan 8.190 nan 0.000 0.450 188 L N 0.225 121.324 121.223 -0.206 0.000 2.201 188 L HA -0.091 4.234 4.340 -0.025 0.000 0.212 188 L C 2.268 179.038 176.870 -0.168 0.000 1.105 188 L CA 1.972 56.720 54.840 -0.154 0.000 0.775 188 L CB -0.602 41.403 42.059 -0.089 0.000 0.913 188 L HN 0.393 nan 8.230 nan 0.000 0.440 189 E N -0.866 119.194 120.200 -0.232 0.000 2.031 189 E HA -0.237 4.098 4.350 -0.025 0.000 0.193 189 E C 2.226 178.670 176.600 -0.259 0.000 0.994 189 E CA 1.984 58.202 56.400 -0.303 0.000 0.800 189 E CB -0.660 28.665 29.700 -0.624 0.000 0.752 189 E HN 0.396 nan 8.360 nan 0.000 0.447 190 T N -0.762 113.638 114.554 -0.257 0.000 2.897 190 T HA -0.132 4.203 4.350 -0.025 0.000 0.271 190 T C 1.663 176.277 174.700 -0.143 0.000 1.084 190 T CA 1.623 63.617 62.100 -0.176 0.000 1.123 190 T CB -0.169 68.600 68.868 -0.164 0.000 0.865 190 T HN 0.163 nan 8.240 nan 0.000 0.496 191 M N 0.427 119.936 119.600 -0.151 0.000 2.191 191 M HA 0.247 4.712 4.480 -0.025 0.000 0.262 191 M C 1.741 177.961 176.300 -0.134 0.000 1.083 191 M CA 1.219 56.444 55.300 -0.125 0.000 1.154 191 M CB -0.057 32.473 32.600 -0.116 0.000 1.344 191 M HN 0.310 nan 8.290 nan 0.000 0.431 192 I N -2.039 118.448 120.570 -0.138 0.000 3.569 192 I HA 0.498 4.653 4.170 -0.025 0.000 0.334 192 I C 0.333 176.338 176.117 -0.187 0.000 1.570 192 I CA -0.749 60.447 61.300 -0.172 0.000 1.082 192 I CB -0.352 37.605 38.000 -0.070 0.000 1.323 192 I HN -0.008 nan 8.210 nan 0.000 0.489 193 G N 0.588 109.285 108.800 -0.170 0.000 2.511 193 G HA2 0.206 4.151 3.960 -0.025 0.000 0.316 193 G HA3 0.206 4.151 3.960 -0.025 0.000 0.316 193 G C 0.378 175.175 174.900 -0.173 0.000 1.210 193 G CA -0.274 44.739 45.100 -0.144 0.000 0.969 193 G HN 0.370 nan 8.290 nan 0.000 0.492 194 E N -0.633 119.460 120.200 -0.178 0.000 2.048 194 E HA -0.237 4.098 4.350 -0.025 0.000 0.202 194 E C 0.875 177.294 176.600 -0.301 0.000 1.021 194 E CA 1.391 57.621 56.400 -0.282 0.000 0.825 194 E CB -0.169 29.271 29.700 -0.433 0.000 0.756 194 E HN 0.644 nan 8.360 nan 0.000 0.454 195 H N -0.558 118.485 119.070 -0.045 0.000 2.930 195 H HA 0.345 4.886 4.556 -0.025 0.000 0.307 195 H C -0.635 174.649 175.328 -0.073 0.000 1.247 195 H CA -0.161 55.859 56.048 -0.047 0.000 1.181 195 H CB 0.231 29.983 29.762 -0.017 0.000 1.390 195 H HN 0.120 nan 8.280 nan 0.000 0.549 196 A N 0.775 123.574 122.820 -0.036 0.000 2.258 196 A HA 0.339 4.644 4.320 -0.025 0.000 0.316 196 A C 1.341 178.884 177.584 -0.068 0.000 1.279 196 A CA -0.736 51.260 52.037 -0.068 0.000 0.876 196 A CB 0.327 19.253 19.000 -0.122 0.000 1.170 196 A HN 0.324 nan 8.150 nan 0.000 0.520 197 V N 2.297 122.180 119.914 -0.052 0.000 2.215 197 V HA -0.144 3.961 4.120 -0.025 0.000 0.246 197 V C 1.578 177.627 176.094 -0.075 0.000 1.047 197 V CA 1.913 64.179 62.300 -0.055 0.000 0.999 197 V CB -1.371 30.423 31.823 -0.048 0.000 0.635 197 V HN 0.783 nan 8.190 nan 0.000 0.450 198 S N 3.029 118.687 115.700 -0.071 0.000 2.498 198 S HA 0.207 4.662 4.470 -0.025 0.000 0.281 198 S C -0.820 173.722 174.600 -0.096 0.000 1.265 198 S CA -0.666 57.488 58.200 -0.077 0.000 1.071 198 S CB 0.815 63.986 63.200 -0.048 0.000 0.894 198 S HN 0.545 nan 8.310 nan 0.000 0.491 199 P HA 0.077 nan 4.420 nan 0.000 0.261 199 P C 0.917 178.155 177.300 -0.102 0.000 1.268 199 P CA 0.081 63.104 63.100 -0.129 0.000 0.833 199 P CB 0.072 31.699 31.700 -0.120 0.000 1.231 200 D N 0.658 121.012 120.400 -0.076 0.000 2.172 200 D HA -0.207 4.417 4.640 -0.025 0.000 0.196 200 D C 1.539 177.805 176.300 -0.056 0.000 0.999 200 D CA 0.964 54.931 54.000 -0.055 0.000 0.856 200 D CB -0.586 40.190 40.800 -0.040 0.000 0.934 200 D HN 0.044 nan 8.370 nan 0.000 0.453 201 L N 0.628 121.808 121.223 -0.072 0.000 2.240 201 L HA 0.032 4.357 4.340 -0.025 0.000 0.211 201 L C 2.341 179.191 176.870 -0.033 0.000 1.106 201 L CA 1.200 56.000 54.840 -0.066 0.000 0.793 201 L CB -0.620 41.389 42.059 -0.083 0.000 0.927 201 L HN 0.009 nan 8.230 nan 0.000 0.446 202 K N -0.846 119.503 120.400 -0.084 0.000 2.062 202 K HA -0.086 4.219 4.320 -0.025 0.000 0.205 202 K C 2.075 178.746 176.600 0.118 0.000 1.051 202 K CA 0.977 57.227 56.287 -0.062 0.000 0.941 202 K CB -0.023 32.222 32.500 -0.425 0.000 0.719 202 K HN 0.260 nan 8.250 nan 0.000 0.440 203 R N 0.425 120.941 120.500 0.027 0.000 2.092 203 R HA -0.073 4.252 4.340 -0.025 0.000 0.231 203 R C 2.512 178.835 176.300 0.038 0.000 1.119 203 R CA 1.128 57.247 56.100 0.032 0.000 0.970 203 R CB -0.669 29.627 30.300 -0.007 0.000 0.864 203 R HN 0.197 nan 8.270 nan 0.000 0.440 204 C N 0.860 120.175 119.300 0.025 0.000 2.413 204 C HA -0.078 4.366 4.460 -0.025 0.000 0.276 204 C C 2.543 177.563 174.990 0.051 0.000 1.236 204 C CA 0.807 59.834 59.018 0.016 0.000 1.735 204 C CB -0.861 26.868 27.740 -0.018 0.000 2.031 204 C HN 0.426 nan 8.230 nan 0.000 0.474 205 L N 0.665 121.954 121.223 0.109 0.000 2.005 205 L HA -0.105 4.219 4.340 -0.025 0.000 0.207 205 L C 2.876 179.842 176.870 0.160 0.000 1.072 205 L CA 1.685 56.629 54.840 0.173 0.000 0.744 205 L CB -0.816 41.418 42.059 0.293 0.000 0.895 205 L HN 0.318 nan 8.230 nan 0.000 0.433 206 A N -0.172 122.740 122.820 0.153 0.000 2.024 206 A HA -0.178 4.127 4.320 -0.025 0.000 0.220 206 A C 2.425 179.981 177.584 -0.047 0.000 1.164 206 A CA 1.850 53.876 52.037 -0.018 0.000 0.643 206 A CB -0.593 18.410 19.000 0.005 0.000 0.806 206 A HN 0.452 nan 8.150 nan 0.000 0.451 207 A N 0.686 123.505 122.820 -0.002 0.000 1.861 207 A HA -0.039 4.266 4.320 -0.025 0.000 0.212 207 A C 2.117 179.690 177.584 -0.019 0.000 1.199 207 A CA 1.242 53.269 52.037 -0.017 0.000 0.613 207 A CB -0.357 18.639 19.000 -0.008 0.000 0.846 207 A HN 0.640 nan 8.150 nan 0.000 0.446 208 R N -0.820 119.680 120.500 -0.000 0.000 2.310 208 R HA 0.289 4.614 4.340 -0.025 0.000 0.202 208 R C 1.191 177.479 176.300 -0.020 0.000 0.933 208 R CA 0.079 56.170 56.100 -0.014 0.000 1.054 208 R CB -0.135 30.163 30.300 -0.003 0.000 0.985 208 R HN 0.290 nan 8.270 nan 0.000 0.489 209 L N 1.478 122.712 121.223 0.018 0.000 2.162 209 L HA 0.140 4.465 4.340 -0.025 0.000 0.205 209 L C -0.679 176.186 176.870 -0.008 0.000 1.086 209 L CA 0.723 55.588 54.840 0.041 0.000 0.778 209 L CB -1.338 40.819 42.059 0.164 0.000 0.928 209 L HN 0.030 nan 8.230 nan 0.000 0.446 210 P HA -0.179 nan 4.420 nan 0.000 0.216 210 P C 1.642 178.914 177.300 -0.047 0.000 1.154 210 P CA 2.025 65.103 63.100 -0.036 0.000 0.865 210 P CB 0.037 31.704 31.700 -0.054 0.000 0.789 211 A N -0.625 122.152 122.820 -0.071 0.000 1.865 211 A HA -0.196 4.109 4.320 -0.025 0.000 0.217 211 A C 2.255 179.757 177.584 -0.137 0.000 1.191 211 A CA 1.700 53.678 52.037 -0.097 0.000 0.623 211 A CB -1.680 17.254 19.000 -0.111 0.000 0.826 211 A HN 0.112 nan 8.150 nan 0.000 0.444 212 L N -0.860 120.246 121.223 -0.196 0.000 2.046 212 L HA -0.168 4.156 4.340 -0.025 0.000 0.208 212 L C 2.576 179.361 176.870 -0.142 0.000 1.077 212 L CA 1.071 55.741 54.840 -0.283 0.000 0.747 212 L CB -0.618 41.160 42.059 -0.468 0.000 0.896 212 L HN 0.353 nan 8.230 nan 0.000 0.432 213 L N -0.306 120.883 121.223 -0.056 0.000 2.127 213 L HA -0.225 4.100 4.340 -0.025 0.000 0.211 213 L C 2.150 179.025 176.870 0.008 0.000 1.089 213 L CA 1.307 56.159 54.840 0.021 0.000 0.757 213 L CB -0.596 41.519 42.059 0.093 0.000 0.899 213 L HN 0.369 nan 8.230 nan 0.000 0.434 214 N N 0.310 119.000 118.700 -0.017 0.000 2.494 214 N HA -0.087 4.638 4.740 -0.025 0.000 0.182 214 N C 0.245 175.742 175.510 -0.022 0.000 1.076 214 N CA 0.481 53.521 53.050 -0.016 0.000 0.908 214 N CB 0.231 38.704 38.487 -0.023 0.000 0.967 214 N HN 0.552 nan 8.380 nan 0.000 0.449 215 E N 0.448 120.625 120.200 -0.038 0.000 3.167 215 E HA 0.386 4.721 4.350 -0.025 0.000 0.212 215 E C 0.492 177.090 176.600 -0.002 0.000 1.143 215 E CA -0.754 55.629 56.400 -0.029 0.000 1.002 215 E CB 0.450 30.118 29.700 -0.054 0.000 1.315 215 E HN 0.082 nan 8.360 nan 0.000 0.422 216 G N 1.867 110.676 108.800 0.015 0.000 2.668 216 G HA2 -0.255 3.690 3.960 -0.025 0.000 0.266 216 G HA3 -0.255 3.690 3.960 -0.025 0.000 0.266 216 G C 0.025 174.961 174.900 0.059 0.000 1.328 216 G CA -0.363 44.758 45.100 0.036 0.000 0.911 216 G HN 0.961 nan 8.290 nan 0.000 0.567 217 A N -0.571 122.293 122.820 0.074 0.000 2.310 217 A HA 0.595 4.900 4.320 -0.025 0.000 0.300 217 A C -0.052 177.624 177.584 0.153 0.000 1.269 217 A CA -0.112 51.983 52.037 0.098 0.000 0.909 217 A CB 0.211 19.253 19.000 0.069 0.000 1.144 217 A HN 1.540 nan 8.150 nan 0.000 0.540 218 F N 2.822 122.756 119.950 -0.026 0.000 2.418 218 F HA 0.504 5.029 4.527 -0.003 0.000 0.341 218 F C 0.536 176.343 175.800 0.011 0.000 1.120 218 F CA 0.042 58.021 58.000 -0.036 0.000 1.232 218 F CB 0.837 39.766 39.000 -0.119 0.000 1.175 218 F HN 0.605 nan 8.300 nan 0.000 0.569 219 K N 7.496 127.525 120.400 -0.618 0.000 2.543 219 K HA 0.572 4.877 4.320 -0.025 0.000 0.255 219 K C -2.256 173.926 176.600 -0.696 0.000 0.934 219 K CA -0.737 55.268 56.287 -0.469 0.000 0.810 219 K CB 1.979 34.352 32.500 -0.211 0.000 1.315 219 K HN 0.709 nan 8.250 nan 0.000 0.433 220 I N 0.000 120.304 120.570 -0.444 0.000 2.984 220 I HA 0.000 4.155 4.170 -0.025 0.000 0.288 220 I CA 0.000 61.107 61.300 -0.321 0.000 1.566 220 I CB 0.000 37.817 38.000 -0.305 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494