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 3m7w_1_E DATA FIRST_RESID 2 DATA SEQUENCE KTVTVRDLVV GEGAPKIIVS LMGKTITDVK SEALAYREAD FDILEWRVDH DATA SEQUENCE FANVTTAESV LEAAGAIREI ITDKPLLFTF RSAKEGGEQA LTTGQYIDLN DATA SEQUENCE RAAVDSGLVD MIDLELFTGD DEVKATVGYA HQHNVAVIMS NHDFHKTPAA DATA SEQUENCE EEIVQRLRKM QELGADIPKI AVMPQTKADV LTLLTATVEM QERYADRPII DATA SEQUENCE TMSMSKTGVI SRLAGEVFGS AATFGAVKKA SAPGQISVAD LRTVLTILHQ DATA SEQUENCE A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.294 56.287 0.011 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 T N -1.785 112.774 114.554 0.007 0.000 2.927 3 T HA 0.714 5.064 4.350 0.000 0.000 0.286 3 T C -0.807 173.896 174.700 0.006 0.000 1.040 3 T CA -0.697 61.408 62.100 0.008 0.000 1.010 3 T CB 1.612 70.483 68.868 0.004 0.000 1.177 3 T HN 0.152 nan 8.240 nan 0.000 0.546 4 V N 1.449 121.368 119.914 0.008 0.000 2.443 4 V HA 0.468 4.588 4.120 0.000 0.000 0.293 4 V C -0.167 175.932 176.094 0.008 0.000 1.021 4 V CA -0.730 61.575 62.300 0.009 0.000 0.848 4 V CB 1.759 33.595 31.823 0.023 0.000 0.998 4 V HN 1.147 nan 8.190 nan 0.000 0.424 5 T N 4.778 119.334 114.554 0.004 0.000 2.744 5 T HA 0.539 4.889 4.350 0.000 0.000 0.291 5 T C -0.262 174.444 174.700 0.009 0.000 0.957 5 T CA -0.293 61.809 62.100 0.003 0.000 1.002 5 T CB 1.269 70.135 68.868 -0.003 0.000 0.919 5 T HN 0.347 nan 8.240 nan 0.000 0.468 6 V N 6.208 126.130 119.914 0.013 0.000 2.376 6 V HA 0.496 4.616 4.120 0.000 0.000 0.287 6 V C 0.757 176.859 176.094 0.015 0.000 1.015 6 V CA -0.779 61.534 62.300 0.022 0.000 0.834 6 V CB 0.660 32.504 31.823 0.035 0.000 1.001 6 V HN 0.932 nan 8.190 nan 0.000 0.428 7 R N 2.997 123.504 120.500 0.012 0.000 3.988 7 R HA -0.232 4.109 4.340 0.000 0.000 0.345 7 R C 0.682 176.982 176.300 -0.001 0.000 0.241 7 R CA 1.759 57.862 56.100 0.005 0.000 1.136 7 R CB -1.008 29.296 30.300 0.007 0.000 1.014 7 R HN 0.918 nan 8.270 nan 0.000 0.555 8 D N 1.257 121.653 120.400 -0.006 0.000 2.349 8 D HA 0.156 4.796 4.640 0.000 0.000 0.214 8 D C 0.497 176.789 176.300 -0.013 0.000 1.063 8 D CA 0.006 53.999 54.000 -0.011 0.000 0.847 8 D CB 0.000 40.791 40.800 -0.015 0.000 0.933 8 D HN 0.148 nan 8.370 nan 0.000 0.513 9 L N 1.411 122.627 121.223 -0.011 0.000 2.281 9 L HA 0.297 4.637 4.340 0.000 0.000 0.285 9 L C -0.720 176.145 176.870 -0.009 0.000 1.074 9 L CA -0.597 54.235 54.840 -0.014 0.000 0.817 9 L CB 1.458 43.510 42.059 -0.011 0.000 1.168 9 L HN -0.164 nan 8.230 nan 0.000 0.434 10 V N 6.640 126.546 119.914 -0.014 0.000 2.304 10 V HA 0.277 4.398 4.120 0.000 0.000 0.269 10 V C 0.031 176.119 176.094 -0.011 0.000 1.036 10 V CA -0.698 61.597 62.300 -0.009 0.000 0.840 10 V CB 1.057 32.874 31.823 -0.010 0.000 1.036 10 V HN 0.515 nan 8.190 nan 0.000 0.466 11 V N 4.323 124.235 119.914 -0.003 0.000 2.530 11 V HA 0.654 4.774 4.120 0.000 0.000 0.282 11 V C 1.323 177.419 176.094 0.004 0.000 1.048 11 V CA 0.968 63.267 62.300 -0.001 0.000 0.997 11 V CB 0.663 32.492 31.823 0.010 0.000 0.987 11 V HN 1.127 nan 8.190 nan 0.000 0.477 12 G N 3.576 112.377 108.800 0.002 0.000 2.179 12 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 12 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 12 G C -0.019 174.885 174.900 0.006 0.000 0.990 12 G CA 0.196 45.301 45.100 0.009 0.000 0.646 12 G HN 0.828 nan 8.290 nan 0.000 0.517 13 E N -0.196 120.002 120.200 -0.004 0.000 2.266 13 E HA 0.555 4.905 4.350 0.000 0.000 0.268 13 E C 0.919 177.507 176.600 -0.021 0.000 0.879 13 E CA 0.197 56.597 56.400 -0.001 0.000 0.762 13 E CB 1.435 31.135 29.700 -0.000 0.000 1.199 13 E HN 1.633 nan 8.360 nan 0.000 0.422 14 G N 2.227 111.029 108.800 0.003 0.000 2.539 14 G HA2 -0.198 3.763 3.960 0.000 0.000 0.256 14 G HA3 -0.198 3.763 3.960 0.000 0.000 0.256 14 G C 0.072 174.858 174.900 -0.190 0.000 1.233 14 G CA -0.228 44.838 45.100 -0.056 0.000 0.936 14 G HN 1.038 nan 8.290 nan 0.000 0.571 15 A N 1.339 123.838 122.820 -0.534 0.000 2.386 15 A HA 0.674 4.994 4.320 0.000 0.000 0.248 15 A C -1.555 175.935 177.584 -0.157 0.000 1.082 15 A CA -0.041 51.768 52.037 -0.380 0.000 0.789 15 A CB -0.129 18.577 19.000 -0.489 0.000 1.025 15 A HN 0.675 nan 8.150 nan 0.000 0.490 16 P HA 0.094 nan 4.420 nan 0.000 0.266 16 P C -0.573 176.697 177.300 -0.050 0.000 1.195 16 P CA 0.109 63.187 63.100 -0.037 0.000 0.768 16 P CB 0.356 32.055 31.700 -0.001 0.000 0.838 17 K N 2.709 123.083 120.400 -0.044 0.000 2.144 17 K HA 0.402 4.723 4.320 0.000 0.000 0.270 17 K C 0.299 176.864 176.600 -0.058 0.000 1.005 17 K CA -0.461 55.797 56.287 -0.049 0.000 0.932 17 K CB 0.709 33.184 32.500 -0.042 0.000 1.021 17 K HN 0.434 nan 8.250 nan 0.000 0.462 18 I N 3.646 124.192 120.570 -0.040 0.000 2.353 18 I HA 0.310 4.480 4.170 0.000 0.000 0.293 18 I C 0.224 176.301 176.117 -0.067 0.000 0.992 18 I CA -0.543 60.731 61.300 -0.044 0.000 1.268 18 I CB 0.678 38.695 38.000 0.027 0.000 1.387 18 I HN 0.259 nan 8.210 nan 0.000 0.478 19 I N 6.726 127.127 120.570 -0.283 0.000 2.530 19 I HA 0.527 4.697 4.170 0.000 0.000 0.297 19 I C -0.496 175.417 176.117 -0.341 0.000 1.011 19 I CA -0.993 60.049 61.300 -0.429 0.000 1.107 19 I CB 2.110 39.472 38.000 -1.064 0.000 1.285 19 I HN 0.283 nan 8.210 nan 0.000 0.436 20 V N 1.060 120.856 119.914 -0.196 0.000 2.876 20 V HA 0.624 4.745 4.120 0.000 0.000 0.312 20 V C -0.339 175.799 176.094 0.072 0.000 1.085 20 V CA -0.501 61.751 62.300 -0.079 0.000 0.945 20 V CB 1.726 33.353 31.823 -0.327 0.000 1.017 20 V HN 0.691 nan 8.190 nan 0.000 0.428 21 S N 4.030 119.857 115.700 0.211 0.000 2.480 21 S HA 0.678 5.148 4.470 0.000 0.000 0.286 21 S C -0.458 174.234 174.600 0.152 0.000 1.180 21 S CA -0.454 57.857 58.200 0.184 0.000 1.075 21 S CB 1.274 64.559 63.200 0.142 0.000 0.996 21 S HN 0.927 nan 8.310 nan 0.000 0.487 22 L N 4.336 125.567 121.223 0.015 0.000 2.282 22 L HA 0.605 4.946 4.340 0.000 0.000 0.288 22 L C -1.126 175.729 176.870 -0.025 0.000 1.033 22 L CA -0.482 54.236 54.840 -0.203 0.000 0.807 22 L CB 0.634 42.459 42.059 -0.390 0.000 1.209 22 L HN 0.662 nan 8.230 nan 0.000 0.423 23 M N 5.390 124.935 119.600 -0.091 0.000 2.093 23 M HA 0.531 5.011 4.480 0.000 0.000 0.297 23 M C -0.281 176.032 176.300 0.022 0.000 0.938 23 M CA -0.301 54.915 55.300 -0.139 0.000 0.920 23 M CB 1.882 34.204 32.600 -0.463 0.000 1.517 23 M HN 0.664 nan 8.290 nan 0.000 0.427 24 G N 1.737 110.653 108.800 0.194 0.000 2.701 24 G HA2 0.496 4.456 3.960 0.000 0.000 0.300 24 G HA3 0.496 4.456 3.960 0.000 0.000 0.300 24 G C -0.287 174.813 174.900 0.334 0.000 1.410 24 G CA -0.548 44.687 45.100 0.226 0.000 1.014 24 G HN 0.594 nan 8.290 nan 0.000 0.509 25 K N -0.127 120.392 120.400 0.198 0.000 2.044 25 K HA 0.132 4.452 4.320 0.000 0.000 0.204 25 K C 1.811 178.390 176.600 -0.035 0.000 1.049 25 K CA 1.505 57.849 56.287 0.094 0.000 0.945 25 K CB 0.034 32.551 32.500 0.029 0.000 0.724 25 K HN 0.704 nan 8.250 nan 0.000 0.440 26 T N -2.646 111.938 114.554 0.050 0.000 2.927 26 T HA 0.277 4.627 4.350 0.000 0.000 0.286 26 T C 1.040 175.906 174.700 0.277 0.000 1.040 26 T CA -0.806 61.307 62.100 0.022 0.000 1.010 26 T CB 1.072 69.942 68.868 0.004 0.000 1.177 26 T HN -0.058 nan 8.240 nan 0.000 0.546 27 I N 0.790 121.542 120.570 0.303 0.000 2.361 27 I HA -0.063 4.107 4.170 0.000 0.000 0.251 27 I C 2.305 178.489 176.117 0.112 0.000 1.133 27 I CA 1.867 63.327 61.300 0.267 0.000 1.413 27 I CB -0.655 37.472 38.000 0.212 0.000 1.073 27 I HN 0.881 nan 8.210 nan 0.000 0.424 28 T N 0.315 114.919 114.554 0.083 0.000 2.777 28 T HA -0.131 4.219 4.350 0.000 0.000 0.266 28 T C 1.558 176.281 174.700 0.038 0.000 1.040 28 T CA 1.588 63.714 62.100 0.044 0.000 1.141 28 T CB -0.334 68.554 68.868 0.035 0.000 0.868 28 T HN 0.370 nan 8.240 nan 0.000 0.444 29 D N 0.873 121.308 120.400 0.059 0.000 2.117 29 D HA -0.044 4.596 4.640 0.000 0.000 0.198 29 D C 2.289 178.607 176.300 0.031 0.000 0.982 29 D CA 0.595 54.627 54.000 0.053 0.000 0.828 29 D CB -0.520 40.327 40.800 0.077 0.000 0.967 29 D HN 0.177 nan 8.370 nan 0.000 0.464 30 V N 1.231 121.175 119.914 0.050 0.000 2.287 30 V HA -0.270 3.850 4.120 0.000 0.000 0.248 30 V C 2.331 178.350 176.094 -0.125 0.000 1.053 30 V CA 1.710 63.975 62.300 -0.057 0.000 1.027 30 V CB -0.346 31.413 31.823 -0.107 0.000 0.646 30 V HN 0.188 nan 8.190 nan 0.000 0.447 31 K N 0.696 121.050 120.400 -0.077 0.000 2.057 31 K HA -0.159 4.161 4.320 0.000 0.000 0.207 31 K C 2.406 178.977 176.600 -0.049 0.000 1.049 31 K CA 1.746 57.989 56.287 -0.072 0.000 0.931 31 K CB -0.379 32.098 32.500 -0.039 0.000 0.714 31 K HN 0.654 nan 8.250 nan 0.000 0.440 32 S N 1.192 116.877 115.700 -0.024 0.000 2.368 32 S HA -0.128 4.342 4.470 0.000 0.000 0.224 32 S C 1.833 176.431 174.600 -0.003 0.000 1.029 32 S CA 0.846 59.045 58.200 -0.002 0.000 0.988 32 S CB -0.147 63.062 63.200 0.014 0.000 0.838 32 S HN 0.174 nan 8.310 nan 0.000 0.462 33 E N 2.121 122.294 120.200 -0.045 0.000 2.047 33 E HA 0.035 4.385 4.350 0.000 0.000 0.191 33 E C 2.556 179.044 176.600 -0.188 0.000 0.987 33 E CA 1.171 57.515 56.400 -0.094 0.000 0.799 33 E CB -0.862 28.719 29.700 -0.198 0.000 0.752 33 E HN 0.642 nan 8.360 nan 0.000 0.449 34 A N 1.650 124.333 122.820 -0.229 0.000 1.865 34 A HA -0.181 4.139 4.320 0.000 0.000 0.217 34 A C 2.425 180.007 177.584 -0.004 0.000 1.191 34 A CA 1.374 53.299 52.037 -0.186 0.000 0.623 34 A CB -0.914 17.983 19.000 -0.172 0.000 0.826 34 A HN 0.181 nan 8.150 nan 0.000 0.444 35 L N -0.875 120.352 121.223 0.006 0.000 2.079 35 L HA -0.215 4.125 4.340 0.000 0.000 0.210 35 L C 3.011 179.944 176.870 0.104 0.000 1.081 35 L CA 1.068 55.937 54.840 0.049 0.000 0.752 35 L CB -0.434 41.640 42.059 0.025 0.000 0.896 35 L HN 0.458 nan 8.230 nan 0.000 0.433 36 A N -1.417 121.484 122.820 0.134 0.000 2.067 36 A HA -0.189 4.131 4.320 0.000 0.000 0.219 36 A C 1.768 179.516 177.584 0.273 0.000 1.158 36 A CA 1.136 53.283 52.037 0.184 0.000 0.661 36 A CB -0.533 18.580 19.000 0.188 0.000 0.801 36 A HN 0.403 nan 8.150 nan 0.000 0.452 37 Y N -0.903 119.424 120.300 0.044 0.000 2.511 37 Y HA 0.119 4.670 4.550 0.000 0.000 0.279 37 Y C 2.219 178.244 175.900 0.209 0.000 1.157 37 Y CA 0.083 58.237 58.100 0.090 0.000 1.300 37 Y CB -0.154 38.312 38.460 0.010 0.000 1.052 37 Y HN 0.256 nan 8.280 nan 0.000 0.529 38 R N 1.177 121.841 120.500 0.273 0.000 2.152 38 R HA -0.160 4.180 4.340 0.000 0.000 0.232 38 R C 0.952 177.326 176.300 0.123 0.000 1.117 38 R CA 1.528 57.738 56.100 0.185 0.000 0.981 38 R CB 0.027 30.392 30.300 0.109 0.000 0.870 38 R HN 0.467 nan 8.270 nan 0.000 0.451 39 E N -0.332 119.934 120.200 0.111 0.000 2.400 39 E HA 0.111 4.462 4.350 0.000 0.000 0.195 39 E C 0.269 176.908 176.600 0.065 0.000 1.012 39 E CA 0.039 56.476 56.400 0.061 0.000 0.875 39 E CB 0.324 30.049 29.700 0.043 0.000 0.859 39 E HN 0.250 nan 8.360 nan 0.000 0.498 40 A N 1.869 124.771 122.820 0.136 0.000 2.445 40 A HA 0.027 4.348 4.320 0.000 0.000 0.242 40 A C -0.150 177.525 177.584 0.152 0.000 1.075 40 A CA -0.183 51.950 52.037 0.160 0.000 0.777 40 A CB 0.338 19.438 19.000 0.167 0.000 1.013 40 A HN -0.046 nan 8.150 nan 0.000 0.493 41 D N 1.390 121.852 120.400 0.104 0.000 2.479 41 D HA 0.505 5.146 4.640 0.000 0.000 0.218 41 D C -0.698 175.656 176.300 0.090 0.000 1.131 41 D CA 0.091 54.094 54.000 0.005 0.000 0.916 41 D CB -0.431 40.366 40.800 -0.005 0.000 1.022 41 D HN 0.345 nan 8.370 nan 0.000 0.515 42 F N 0.210 120.142 119.950 -0.030 0.000 2.692 42 F HA 0.558 5.085 4.527 0.000 0.000 0.320 42 F C 0.228 176.010 175.800 -0.030 0.000 1.123 42 F CA -0.886 57.092 58.000 -0.036 0.000 0.961 42 F CB 1.117 40.098 39.000 -0.031 0.000 1.383 42 F HN -0.132 nan 8.300 nan 0.000 0.483 43 D N 0.415 120.868 120.400 0.089 0.000 2.470 43 D HA 0.307 4.948 4.640 0.000 0.000 0.238 43 D C 0.144 176.504 176.300 0.100 0.000 1.054 43 D CA 1.012 55.006 54.000 -0.009 0.000 0.896 43 D CB 1.438 42.229 40.800 -0.015 0.000 1.118 43 D HN 0.338 nan 8.370 nan 0.000 0.497 44 I N 1.502 122.224 120.570 0.252 0.000 2.533 44 I HA 0.195 4.365 4.170 0.000 0.000 0.290 44 I C -1.234 175.053 176.117 0.283 0.000 1.056 44 I CA -1.012 60.416 61.300 0.213 0.000 1.057 44 I CB 3.038 41.076 38.000 0.064 0.000 1.240 44 I HN -0.220 nan 8.210 nan 0.000 0.423 45 L N 6.522 127.911 121.223 0.276 0.000 2.257 45 L HA 0.371 4.711 4.340 0.000 0.000 0.290 45 L C 0.028 176.972 176.870 0.125 0.000 1.044 45 L CA 0.110 55.034 54.840 0.140 0.000 0.810 45 L CB 0.920 43.096 42.059 0.196 0.000 1.193 45 L HN 0.572 nan 8.230 nan 0.000 0.425 46 E N 4.651 124.918 120.200 0.112 0.000 2.167 46 E HA 0.094 4.444 4.350 0.000 0.000 0.284 46 E C -1.604 175.116 176.600 0.200 0.000 1.016 46 E CA -0.706 55.805 56.400 0.184 0.000 0.817 46 E CB 0.605 30.472 29.700 0.278 0.000 1.080 46 E HN 0.639 nan 8.360 nan 0.000 0.397 47 W N 6.510 127.797 121.300 -0.021 0.000 2.316 47 W HA 0.256 4.916 4.660 0.000 0.000 0.308 47 W C -0.644 175.791 176.519 -0.139 0.000 1.106 47 W CA -1.259 56.029 57.345 -0.095 0.000 1.262 47 W CB 0.738 30.143 29.460 -0.092 0.000 1.233 47 W HN 0.438 nan 8.180 nan 0.000 0.447 48 R N 6.019 126.433 120.500 -0.142 0.000 2.608 48 R HA 0.088 4.428 4.340 0.000 0.000 0.277 48 R C 0.893 176.838 176.300 -0.591 0.000 1.341 48 R CA -0.078 55.834 56.100 -0.313 0.000 1.199 48 R CB 0.084 30.289 30.300 -0.159 0.000 1.156 48 R HN 0.545 nan 8.270 nan 0.000 0.558 49 V N 1.810 121.118 119.914 -1.010 0.000 2.594 49 V HA -0.254 3.866 4.120 0.000 0.000 0.253 49 V C 1.980 177.828 176.094 -0.410 0.000 1.069 49 V CA 2.114 63.727 62.300 -1.146 0.000 1.082 49 V CB -0.423 30.606 31.823 -1.323 0.000 0.680 49 V HN 0.634 nan 8.190 nan 0.000 0.469 50 D N -0.759 119.336 120.400 -0.509 0.000 2.309 50 D HA -0.247 4.393 4.640 0.000 0.000 0.212 50 D C 1.657 177.805 176.300 -0.254 0.000 0.968 50 D CA 1.250 54.873 54.000 -0.629 0.000 0.882 50 D CB -0.514 39.630 40.800 -1.093 0.000 0.918 50 D HN 0.585 nan 8.370 nan 0.000 0.503 51 H N -1.090 117.866 119.070 -0.190 0.000 2.548 51 H HA 0.058 4.614 4.556 0.000 0.000 0.268 51 H C -0.027 175.350 175.328 0.083 0.000 0.975 51 H CA -0.172 55.845 56.048 -0.052 0.000 1.195 51 H CB 0.122 29.875 29.762 -0.015 0.000 1.397 51 H HN 0.105 nan 8.280 nan 0.000 0.572 52 F N 1.378 121.368 119.950 0.066 0.000 2.438 52 F HA 0.275 4.802 4.527 0.000 0.000 0.356 52 F C 1.218 177.071 175.800 0.087 0.000 1.099 52 F CA -0.476 57.602 58.000 0.129 0.000 1.185 52 F CB 0.867 39.979 39.000 0.185 0.000 1.115 52 F HN -0.057 nan 8.300 nan 0.000 0.526 53 A N 4.264 126.874 122.820 -0.349 0.000 1.969 53 A HA -0.137 4.183 4.320 0.000 0.000 0.218 53 A C 1.256 178.700 177.584 -0.235 0.000 1.169 53 A CA 1.200 53.086 52.037 -0.252 0.000 0.635 53 A CB -0.441 18.417 19.000 -0.237 0.000 0.810 53 A HN 0.705 nan 8.150 nan 0.000 0.445 54 N N 0.644 119.063 118.700 -0.469 0.000 2.758 54 N HA 0.164 4.905 4.740 0.000 0.000 0.293 54 N C 1.208 176.866 175.510 0.246 0.000 1.273 54 N CA 0.585 53.574 53.050 -0.103 0.000 1.022 54 N CB 0.603 39.027 38.487 -0.106 0.000 1.334 54 N HN 0.388 nan 8.380 nan 0.000 0.519 55 V N -1.887 118.192 119.914 0.275 0.000 2.427 55 V HA -0.168 3.953 4.120 0.000 0.000 0.248 55 V C 2.187 178.382 176.094 0.168 0.000 1.051 55 V CA 2.031 64.519 62.300 0.313 0.000 1.048 55 V CB -1.523 30.482 31.823 0.303 0.000 0.666 55 V HN 0.378 nan 8.190 nan 0.000 0.456 56 T N -1.980 112.637 114.554 0.105 0.000 3.051 56 T HA -0.044 4.306 4.350 0.000 0.000 0.269 56 T C 0.933 175.670 174.700 0.063 0.000 1.127 56 T CA 1.192 63.324 62.100 0.053 0.000 1.107 56 T CB -0.915 67.972 68.868 0.030 0.000 0.898 56 T HN 0.549 nan 8.240 nan 0.000 0.517 57 T N 2.117 116.732 114.554 0.103 0.000 2.811 57 T HA 0.672 5.022 4.350 0.000 0.000 0.309 57 T C 1.526 176.301 174.700 0.125 0.000 1.005 57 T CA -0.119 62.041 62.100 0.099 0.000 0.955 57 T CB 1.117 70.050 68.868 0.107 0.000 0.970 57 T HN 0.323 nan 8.240 nan 0.000 0.496 58 A N 2.980 125.849 122.820 0.081 0.000 1.892 58 A HA -0.190 4.131 4.320 0.000 0.000 0.218 58 A C 2.189 179.828 177.584 0.091 0.000 1.188 58 A CA 1.931 54.013 52.037 0.075 0.000 0.631 58 A CB -0.508 18.507 19.000 0.026 0.000 0.822 58 A HN 0.832 nan 8.150 nan 0.000 0.447 59 E N -0.225 120.023 120.200 0.079 0.000 2.085 59 E HA -0.166 4.184 4.350 0.000 0.000 0.194 59 E C 2.117 178.786 176.600 0.116 0.000 0.994 59 E CA 1.415 57.862 56.400 0.078 0.000 0.801 59 E CB -0.104 29.633 29.700 0.061 0.000 0.743 59 E HN 0.590 nan 8.360 nan 0.000 0.453 60 S N -0.207 115.594 115.700 0.169 0.000 2.383 60 S HA -0.122 4.348 4.470 0.000 0.000 0.227 60 S C 1.999 176.777 174.600 0.297 0.000 1.026 60 S CA 1.031 59.388 58.200 0.261 0.000 0.981 60 S CB -0.064 63.338 63.200 0.336 0.000 0.818 60 S HN 0.148 nan 8.310 nan 0.000 0.472 61 V N 2.292 122.370 119.914 0.275 0.000 2.295 61 V HA -0.135 3.985 4.120 0.000 0.000 0.246 61 V C 2.149 178.366 176.094 0.205 0.000 1.049 61 V CA 1.501 63.935 62.300 0.223 0.000 1.024 61 V CB -0.724 31.257 31.823 0.264 0.000 0.648 61 V HN 0.437 nan 8.190 nan 0.000 0.447 62 L N -0.412 120.894 121.223 0.137 0.000 2.141 62 L HA -0.157 4.183 4.340 0.000 0.000 0.209 62 L C 2.516 179.402 176.870 0.027 0.000 1.094 62 L CA 1.449 56.336 54.840 0.077 0.000 0.763 62 L CB -0.679 41.402 42.059 0.036 0.000 0.908 62 L HN 0.403 nan 8.230 nan 0.000 0.437 63 E N 0.467 120.688 120.200 0.035 0.000 2.110 63 E HA -0.190 4.160 4.350 0.000 0.000 0.193 63 E C 2.338 178.898 176.600 -0.067 0.000 0.988 63 E CA 1.121 57.525 56.400 0.006 0.000 0.804 63 E CB -0.128 29.602 29.700 0.049 0.000 0.745 63 E HN 0.500 nan 8.360 nan 0.000 0.458 64 A N 1.478 124.221 122.820 -0.128 0.000 1.898 64 A HA -0.055 4.265 4.320 0.000 0.000 0.216 64 A C 2.398 179.633 177.584 -0.581 0.000 1.181 64 A CA 1.468 53.277 52.037 -0.380 0.000 0.620 64 A CB -0.581 18.034 19.000 -0.642 0.000 0.819 64 A HN 0.284 nan 8.150 nan 0.000 0.442 65 A N -0.309 122.271 122.820 -0.401 0.000 1.908 65 A HA 0.073 4.393 4.320 0.000 0.000 0.218 65 A C 2.416 179.888 177.584 -0.187 0.000 1.181 65 A CA 2.035 53.915 52.037 -0.261 0.000 0.627 65 A CB -1.430 17.620 19.000 0.083 0.000 0.818 65 A HN 0.730 nan 8.150 nan 0.000 0.445 66 G N -0.568 108.158 108.800 -0.123 0.000 2.418 66 G HA2 -0.012 3.949 3.960 0.000 0.000 0.217 66 G HA3 -0.012 3.949 3.960 0.000 0.000 0.217 66 G C 1.764 176.599 174.900 -0.109 0.000 1.158 66 G CA 1.517 46.566 45.100 -0.086 0.000 0.771 66 G HN 0.835 nan 8.290 nan 0.000 0.545 67 A N 0.733 123.466 122.820 -0.146 0.000 1.908 67 A HA -0.001 4.320 4.320 0.000 0.000 0.218 67 A C 2.412 179.896 177.584 -0.166 0.000 1.181 67 A CA 1.400 53.353 52.037 -0.140 0.000 0.627 67 A CB -0.356 18.555 19.000 -0.148 0.000 0.818 67 A HN 0.400 nan 8.150 nan 0.000 0.445 68 I N -1.233 119.185 120.570 -0.253 0.000 2.252 68 I HA -0.206 3.964 4.170 0.000 0.000 0.245 68 I C 2.573 178.617 176.117 -0.121 0.000 1.102 68 I CA 0.892 62.050 61.300 -0.237 0.000 1.385 68 I CB -0.321 37.465 38.000 -0.358 0.000 1.064 68 I HN 0.177 nan 8.210 nan 0.000 0.414 69 R N 1.386 121.826 120.500 -0.099 0.000 2.193 69 R HA -0.169 4.171 4.340 0.000 0.000 0.229 69 R C 1.665 177.945 176.300 -0.034 0.000 1.110 69 R CA 1.237 57.309 56.100 -0.046 0.000 0.988 69 R CB -0.612 29.667 30.300 -0.034 0.000 0.871 69 R HN 0.647 nan 8.270 nan 0.000 0.458 70 E N -0.727 119.445 120.200 -0.046 0.000 2.474 70 E HA 0.075 4.425 4.350 0.000 0.000 0.195 70 E C 1.397 177.982 176.600 -0.025 0.000 1.039 70 E CA 0.124 56.505 56.400 -0.031 0.000 0.881 70 E CB 0.148 29.830 29.700 -0.031 0.000 0.970 70 E HN 0.262 nan 8.360 nan 0.000 0.486 71 I N 0.397 120.949 120.570 -0.029 0.000 3.366 71 I HA 0.084 4.255 4.170 0.000 0.000 0.267 71 I C 0.553 176.677 176.117 0.011 0.000 1.149 71 I CA -0.117 61.175 61.300 -0.013 0.000 1.436 71 I CB 0.594 38.577 38.000 -0.028 0.000 1.379 71 I HN 0.077 nan 8.210 nan 0.000 0.460 72 I N 2.722 123.300 120.570 0.014 0.000 2.313 72 I HA 0.087 4.258 4.170 0.000 0.000 0.286 72 I C 1.341 177.475 176.117 0.029 0.000 1.091 72 I CA 0.280 61.611 61.300 0.052 0.000 1.216 72 I CB -0.006 38.057 38.000 0.104 0.000 1.434 72 I HN 0.250 nan 8.210 nan 0.000 0.487 73 T N -0.507 114.056 114.554 0.015 0.000 3.057 73 T HA -0.013 4.337 4.350 0.000 0.000 0.254 73 T C 0.858 175.559 174.700 0.001 0.000 1.094 73 T CA 0.250 62.353 62.100 0.005 0.000 1.088 73 T CB 0.049 68.916 68.868 -0.002 0.000 0.934 73 T HN 0.473 nan 8.240 nan 0.000 0.497 74 D N 0.259 120.655 120.400 -0.006 0.000 2.395 74 D HA 0.153 4.793 4.640 0.000 0.000 0.213 74 D C 0.242 176.523 176.300 -0.031 0.000 1.110 74 D CA -0.249 53.736 54.000 -0.025 0.000 0.835 74 D CB 0.226 40.998 40.800 -0.047 0.000 0.965 74 D HN 0.176 nan 8.370 nan 0.000 0.505 75 K N 1.027 121.428 120.400 0.001 0.000 2.375 75 K HA 0.476 4.796 4.320 0.000 0.000 0.249 75 K C -2.885 173.755 176.600 0.066 0.000 0.942 75 K CA -2.156 54.144 56.287 0.022 0.000 0.806 75 K CB 1.788 34.328 32.500 0.068 0.000 1.227 75 K HN -0.132 nan 8.250 nan 0.000 0.430 76 P HA 0.091 nan 4.420 nan 0.000 0.268 76 P C -0.637 176.733 177.300 0.116 0.000 1.205 76 P CA -0.505 62.642 63.100 0.078 0.000 0.771 76 P CB 0.402 32.143 31.700 0.067 0.000 0.858 77 L N 4.744 126.036 121.223 0.115 0.000 2.287 77 L HA 0.490 4.830 4.340 0.000 0.000 0.287 77 L C -1.188 175.788 176.870 0.177 0.000 1.022 77 L CA -0.811 54.117 54.840 0.147 0.000 0.814 77 L CB 0.830 42.967 42.059 0.129 0.000 1.217 77 L HN 0.142 nan 8.230 nan 0.000 0.420 78 L N 5.775 127.118 121.223 0.200 0.000 2.282 78 L HA 0.517 4.857 4.340 0.000 0.000 0.288 78 L C -1.328 175.715 176.870 0.289 0.000 1.033 78 L CA -0.054 54.919 54.840 0.221 0.000 0.807 78 L CB 1.091 43.262 42.059 0.187 0.000 1.209 78 L HN 0.586 nan 8.230 nan 0.000 0.423 79 F N 4.541 124.574 119.950 0.138 0.000 2.371 79 F HA 0.609 5.136 4.527 0.000 0.000 0.363 79 F C -0.436 175.405 175.800 0.070 0.000 1.122 79 F CA 0.030 58.103 58.000 0.122 0.000 1.129 79 F CB 0.928 39.989 39.000 0.102 0.000 1.173 79 F HN 0.553 nan 8.300 nan 0.000 0.489 80 T N 7.631 122.002 114.554 -0.304 0.000 2.906 80 T HA 0.250 4.600 4.350 0.000 0.000 0.302 80 T C -1.292 173.205 174.700 -0.338 0.000 1.002 80 T CA -0.309 61.680 62.100 -0.185 0.000 0.988 80 T CB 0.489 69.335 68.868 -0.036 0.000 0.972 80 T HN 0.445 nan 8.240 nan 0.000 0.447 81 F N 4.174 123.946 119.950 -0.296 0.000 2.334 81 F HA 0.632 5.159 4.527 0.000 0.000 0.367 81 F C 0.290 176.086 175.800 -0.007 0.000 1.115 81 F CA -1.122 56.767 58.000 -0.186 0.000 1.116 81 F CB 0.532 39.502 39.000 -0.049 0.000 1.230 81 F HN 0.308 nan 8.300 nan 0.000 0.484 82 R N 4.500 124.739 120.500 -0.435 0.000 2.196 82 R HA 0.290 4.631 4.340 0.000 0.000 0.340 82 R C -0.432 175.600 176.300 -0.447 0.000 1.043 82 R CA -0.274 55.640 56.100 -0.311 0.000 0.883 82 R CB 0.291 30.395 30.300 -0.326 0.000 1.078 82 R HN 0.678 nan 8.270 nan 0.000 0.462 83 S N 3.235 118.842 115.700 -0.156 0.000 2.585 83 S HA 0.274 4.744 4.470 0.000 0.000 0.273 83 S C 1.435 175.951 174.600 -0.141 0.000 1.339 83 S CA -0.247 57.919 58.200 -0.057 0.000 1.028 83 S CB 1.570 64.766 63.200 -0.007 0.000 0.906 83 S HN 0.697 nan 8.310 nan 0.000 0.528 84 A N 2.400 125.157 122.820 -0.106 0.000 1.927 84 A HA -0.204 4.116 4.320 0.000 0.000 0.220 84 A C 2.143 179.671 177.584 -0.094 0.000 1.185 84 A CA 2.066 54.028 52.037 -0.124 0.000 0.639 84 A CB -1.052 17.900 19.000 -0.079 0.000 0.820 84 A HN 0.988 nan 8.150 nan 0.000 0.451 85 K N -0.107 120.263 120.400 -0.050 0.000 2.113 85 K HA -0.186 4.134 4.320 0.000 0.000 0.208 85 K C 0.644 177.253 176.600 0.015 0.000 1.047 85 K CA 1.822 58.100 56.287 -0.015 0.000 0.928 85 K CB -0.139 32.353 32.500 -0.014 0.000 0.716 85 K HN 0.626 nan 8.250 nan 0.000 0.446 86 E N -0.939 119.254 120.200 -0.012 0.000 2.651 86 E HA 0.118 4.468 4.350 0.000 0.000 0.213 86 E C 0.076 176.652 176.600 -0.040 0.000 1.028 86 E CA 0.236 56.668 56.400 0.053 0.000 1.183 86 E CB 0.899 30.654 29.700 0.093 0.000 1.188 86 E HN 0.591 nan 8.360 nan 0.000 0.444 87 G N 0.914 109.572 108.800 -0.236 0.000 2.157 87 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 87 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 87 G C 0.610 175.169 174.900 -0.567 0.000 0.979 87 G CA -0.197 44.487 45.100 -0.692 0.000 0.650 87 G HN 0.510 nan 8.290 nan 0.000 0.529 88 G N -0.852 107.722 108.800 -0.377 0.000 2.588 88 G HA2 0.508 4.468 3.960 0.000 0.000 0.278 88 G HA3 0.508 4.468 3.960 0.000 0.000 0.278 88 G C 0.780 175.455 174.900 -0.374 0.000 1.307 88 G CA 0.390 45.259 45.100 -0.386 0.000 1.016 88 G HN 0.112 nan 8.290 nan 0.000 0.503 89 E N -0.647 119.292 120.200 -0.435 0.000 2.230 89 E HA 0.021 4.371 4.350 0.000 0.000 0.192 89 E C 1.008 177.449 176.600 -0.265 0.000 0.987 89 E CA 0.792 56.954 56.400 -0.396 0.000 0.841 89 E CB 0.203 29.565 29.700 -0.563 0.000 0.783 89 E HN 0.719 nan 8.360 nan 0.000 0.481 90 Q N -1.155 118.501 119.800 -0.240 0.000 2.590 90 Q HA 0.733 5.073 4.340 0.000 0.000 0.295 90 Q C -1.332 174.720 176.000 0.087 0.000 0.973 90 Q CA -1.018 54.748 55.803 -0.061 0.000 0.768 90 Q CB 1.791 30.531 28.738 0.004 0.000 1.479 90 Q HN -0.066 nan 8.270 nan 0.000 0.419 91 A N 1.268 124.160 122.820 0.121 0.000 2.340 91 A HA 0.849 5.169 4.320 0.000 0.000 0.331 91 A C -1.050 176.612 177.584 0.130 0.000 1.140 91 A CA -0.720 51.400 52.037 0.139 0.000 0.801 91 A CB 0.992 20.016 19.000 0.040 0.000 1.234 91 A HN 0.606 nan 8.150 nan 0.000 0.469 92 L N 0.626 121.892 121.223 0.072 0.000 2.350 92 L HA 0.571 4.911 4.340 0.000 0.000 0.260 92 L C 0.754 177.609 176.870 -0.026 0.000 1.015 92 L CA -0.940 53.881 54.840 -0.031 0.000 0.821 92 L CB 2.565 44.505 42.059 -0.199 0.000 1.370 92 L HN 0.918 nan 8.230 nan 0.000 0.416 93 T N -3.426 111.115 114.554 -0.023 0.000 2.813 93 T HA 0.083 4.433 4.350 0.000 0.000 0.297 93 T C 1.059 175.762 174.700 0.006 0.000 1.036 93 T CA -0.226 61.867 62.100 -0.011 0.000 1.044 93 T CB 1.041 69.903 68.868 -0.009 0.000 0.993 93 T HN 0.648 nan 8.240 nan 0.000 0.535 94 T N 1.893 116.456 114.554 0.015 0.000 2.665 94 T HA -0.052 4.298 4.350 0.000 0.000 0.268 94 T C 2.313 177.059 174.700 0.077 0.000 1.035 94 T CA 1.769 63.903 62.100 0.056 0.000 1.151 94 T CB -1.145 67.747 68.868 0.040 0.000 0.862 94 T HN 0.865 nan 8.240 nan 0.000 0.438 95 G N 0.861 109.677 108.800 0.026 0.000 2.446 95 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 95 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 95 G C 1.530 176.421 174.900 -0.015 0.000 1.168 95 G CA 0.842 45.942 45.100 0.000 0.000 0.771 95 G HN 0.500 nan 8.290 nan 0.000 0.551 96 Q N -1.072 118.718 119.800 -0.017 0.000 2.084 96 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 96 Q C 2.265 178.223 176.000 -0.071 0.000 0.978 96 Q CA 1.437 57.210 55.803 -0.049 0.000 0.844 96 Q CB -0.311 28.391 28.738 -0.060 0.000 0.898 96 Q HN 0.655 nan 8.270 nan 0.000 0.426 97 Y N 1.083 121.270 120.300 -0.190 0.000 2.181 97 Y HA -0.246 4.305 4.550 0.000 0.000 0.288 97 Y C 1.881 177.710 175.900 -0.117 0.000 1.146 97 Y CA 1.194 59.158 58.100 -0.226 0.000 1.164 97 Y CB -0.066 38.290 38.460 -0.173 0.000 0.982 97 Y HN 0.038 nan 8.280 nan 0.000 0.515 98 I N 0.552 121.059 120.570 -0.105 0.000 2.252 98 I HA -0.271 3.900 4.170 0.000 0.000 0.245 98 I C 1.889 177.880 176.117 -0.209 0.000 1.102 98 I CA 1.551 62.739 61.300 -0.185 0.000 1.385 98 I CB -1.283 36.675 38.000 -0.070 0.000 1.064 98 I HN 0.290 nan 8.210 nan 0.000 0.414 99 D N 0.511 120.817 120.400 -0.158 0.000 2.178 99 D HA -0.149 4.491 4.640 0.000 0.000 0.202 99 D C 2.192 178.398 176.300 -0.157 0.000 0.974 99 D CA 0.761 54.667 54.000 -0.156 0.000 0.841 99 D CB -0.133 40.600 40.800 -0.111 0.000 0.953 99 D HN 0.180 nan 8.370 nan 0.000 0.478 100 L N 1.333 122.464 121.223 -0.153 0.000 2.017 100 L HA -0.131 4.209 4.340 0.000 0.000 0.208 100 L C 1.678 178.457 176.870 -0.152 0.000 1.073 100 L CA 1.628 56.405 54.840 -0.105 0.000 0.745 100 L CB -0.538 41.463 42.059 -0.097 0.000 0.894 100 L HN -0.066 nan 8.230 nan 0.000 0.432 101 N N -0.320 118.258 118.700 -0.203 0.000 2.188 101 N HA -0.163 4.577 4.740 0.000 0.000 0.184 101 N C 1.926 177.296 175.510 -0.232 0.000 1.018 101 N CA 1.385 54.302 53.050 -0.222 0.000 0.858 101 N CB -0.148 38.193 38.487 -0.243 0.000 0.989 101 N HN 0.428 nan 8.380 nan 0.000 0.426 102 R N 0.903 121.279 120.500 -0.207 0.000 2.096 102 R HA 0.009 4.349 4.340 0.000 0.000 0.235 102 R C 2.305 178.542 176.300 -0.105 0.000 1.127 102 R CA 1.183 57.182 56.100 -0.168 0.000 0.968 102 R CB -0.259 29.794 30.300 -0.411 0.000 0.861 102 R HN 0.165 nan 8.270 nan 0.000 0.440 103 A N 1.384 124.104 122.820 -0.167 0.000 1.902 103 A HA -0.141 4.179 4.320 0.000 0.000 0.217 103 A C 2.394 179.851 177.584 -0.211 0.000 1.181 103 A CA 1.738 53.689 52.037 -0.144 0.000 0.623 103 A CB -0.708 18.221 19.000 -0.119 0.000 0.818 103 A HN 0.397 nan 8.150 nan 0.000 0.443 104 A N -0.570 122.007 122.820 -0.405 0.000 1.877 104 A HA -0.030 4.290 4.320 0.000 0.000 0.216 104 A C 2.254 179.642 177.584 -0.326 0.000 1.186 104 A CA 1.881 53.568 52.037 -0.583 0.000 0.620 104 A CB -1.049 17.113 19.000 -1.396 0.000 0.822 104 A HN 0.406 nan 8.150 nan 0.000 0.443 105 V N 0.554 120.314 119.914 -0.257 0.000 2.255 105 V HA -0.285 3.835 4.120 0.000 0.000 0.247 105 V C 2.382 178.314 176.094 -0.270 0.000 1.051 105 V CA 2.601 64.773 62.300 -0.213 0.000 1.018 105 V CB -0.840 30.878 31.823 -0.175 0.000 0.641 105 V HN 0.734 nan 8.190 nan 0.000 0.445 106 D N 0.188 120.451 120.400 -0.229 0.000 2.178 106 D HA -0.152 4.488 4.640 0.000 0.000 0.201 106 D C 2.255 178.515 176.300 -0.067 0.000 0.980 106 D CA 1.383 55.276 54.000 -0.179 0.000 0.842 106 D CB -0.108 40.677 40.800 -0.025 0.000 0.948 106 D HN 0.551 nan 8.370 nan 0.000 0.472 107 S N -1.132 114.520 115.700 -0.079 0.000 2.419 107 S HA 0.009 4.479 4.470 0.000 0.000 0.233 107 S C 2.064 176.648 174.600 -0.027 0.000 1.016 107 S CA 1.163 59.335 58.200 -0.047 0.000 0.974 107 S CB -0.604 62.559 63.200 -0.062 0.000 0.786 107 S HN 0.509 nan 8.310 nan 0.000 0.492 108 G N 0.887 109.669 108.800 -0.030 0.000 2.184 108 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 108 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 108 G C 0.536 175.433 174.900 -0.006 0.000 0.975 108 G CA 0.555 45.651 45.100 -0.007 0.000 0.642 108 G HN 0.571 nan 8.290 nan 0.000 0.536 109 L N 0.074 121.288 121.223 -0.015 0.000 2.529 109 L HA 0.347 4.687 4.340 0.000 0.000 0.223 109 L C 1.316 178.201 176.870 0.025 0.000 1.113 109 L CA 0.754 55.595 54.840 0.001 0.000 0.861 109 L CB 0.340 42.398 42.059 -0.003 0.000 1.012 109 L HN 0.414 nan 8.230 nan 0.000 0.461 110 V N -5.040 114.886 119.914 0.020 0.000 2.680 110 V HA 0.394 4.514 4.120 0.000 0.000 0.309 110 V C 0.064 176.191 176.094 0.056 0.000 1.052 110 V CA -0.730 61.609 62.300 0.066 0.000 0.908 110 V CB 2.077 33.956 31.823 0.094 0.000 1.001 110 V HN 0.011 nan 8.190 nan 0.000 0.431 111 D N 3.286 123.734 120.400 0.080 0.000 2.305 111 D HA 0.224 4.864 4.640 0.000 0.000 0.206 111 D C 0.348 176.699 176.300 0.085 0.000 0.974 111 D CA 1.321 55.363 54.000 0.071 0.000 0.871 111 D CB 0.543 41.385 40.800 0.070 0.000 0.947 111 D HN 0.637 nan 8.370 nan 0.000 0.516 112 M N 0.378 120.045 119.600 0.111 0.000 2.578 112 M HA 0.416 4.896 4.480 0.000 0.000 0.276 112 M C -1.104 175.293 176.300 0.162 0.000 1.245 112 M CA -0.857 54.517 55.300 0.124 0.000 0.871 112 M CB 3.285 35.962 32.600 0.129 0.000 1.722 112 M HN -0.228 nan 8.290 nan 0.000 0.473 113 I N -2.315 118.346 120.570 0.151 0.000 2.892 113 I HA 0.711 4.881 4.170 0.000 0.000 0.306 113 I C -1.427 174.794 176.117 0.173 0.000 1.078 113 I CA -0.630 60.789 61.300 0.198 0.000 1.032 113 I CB 2.247 40.333 38.000 0.143 0.000 1.229 113 I HN 0.564 nan 8.210 nan 0.000 0.435 114 D N 4.842 125.360 120.400 0.195 0.000 2.256 114 D HA 0.516 5.156 4.640 0.000 0.000 0.240 114 D C -1.419 174.995 176.300 0.190 0.000 1.062 114 D CA -0.260 53.848 54.000 0.179 0.000 0.832 114 D CB 1.873 42.781 40.800 0.180 0.000 1.135 114 D HN 0.590 nan 8.370 nan 0.000 0.484 115 L N 3.205 124.533 121.223 0.175 0.000 2.356 115 L HA 0.330 4.670 4.340 0.000 0.000 0.277 115 L C 0.268 177.265 176.870 0.211 0.000 0.996 115 L CA -0.839 54.131 54.840 0.217 0.000 0.822 115 L CB 2.120 44.253 42.059 0.123 0.000 1.256 115 L HN 0.285 nan 8.230 nan 0.000 0.413 116 E N 2.169 122.538 120.200 0.281 0.000 2.324 116 E HA -0.011 4.339 4.350 0.000 0.000 0.271 116 E C 0.696 177.331 176.600 0.059 0.000 1.028 116 E CA -0.341 56.147 56.400 0.148 0.000 0.890 116 E CB 1.588 31.351 29.700 0.104 0.000 1.004 116 E HN 0.416 nan 8.360 nan 0.000 0.431 117 L N 4.054 125.237 121.223 -0.067 0.000 2.021 117 L HA -0.218 4.122 4.340 0.000 0.000 0.215 117 L C 1.043 177.752 176.870 -0.269 0.000 1.074 117 L CA 1.921 56.604 54.840 -0.263 0.000 0.760 117 L CB -0.208 41.509 42.059 -0.570 0.000 0.889 117 L HN 0.545 nan 8.230 nan 0.000 0.433 118 F N -0.453 119.520 119.950 0.039 0.000 2.676 118 F HA 0.136 4.663 4.527 0.000 0.000 0.300 118 F C 2.003 177.810 175.800 0.011 0.000 1.160 118 F CA 0.365 58.379 58.000 0.022 0.000 1.401 118 F CB -1.307 37.703 39.000 0.017 0.000 1.037 118 F HN -0.002 nan 8.300 nan 0.000 0.522 119 T N -0.598 114.040 114.554 0.140 0.000 2.904 119 T HA 0.242 4.592 4.350 0.000 0.000 0.267 119 T C 1.053 175.811 174.700 0.097 0.000 1.059 119 T CA 1.281 63.438 62.100 0.096 0.000 1.137 119 T CB -0.300 68.656 68.868 0.148 0.000 0.879 119 T HN 0.422 nan 8.240 nan 0.000 0.467 120 G N 0.582 109.443 108.800 0.102 0.000 2.380 120 G HA2 0.146 4.106 3.960 0.000 0.000 0.250 120 G HA3 0.146 4.106 3.960 0.000 0.000 0.250 120 G C -0.461 174.477 174.900 0.065 0.000 1.578 120 G CA -0.555 44.593 45.100 0.080 0.000 0.974 120 G HN -0.057 nan 8.290 nan 0.000 0.680 121 D N 1.166 121.600 120.400 0.057 0.000 2.103 121 D HA -0.098 4.542 4.640 0.000 0.000 0.190 121 D C 1.972 178.290 176.300 0.031 0.000 0.997 121 D CA 1.719 55.742 54.000 0.039 0.000 0.833 121 D CB 0.161 40.983 40.800 0.036 0.000 0.961 121 D HN 0.492 nan 8.370 nan 0.000 0.447 122 D N 0.433 120.851 120.400 0.029 0.000 2.123 122 D HA -0.138 4.502 4.640 0.000 0.000 0.196 122 D C 2.048 178.360 176.300 0.020 0.000 0.992 122 D CA 0.953 54.966 54.000 0.022 0.000 0.833 122 D CB -0.287 40.524 40.800 0.019 0.000 0.954 122 D HN 0.266 nan 8.370 nan 0.000 0.455 123 E N 0.279 120.496 120.200 0.028 0.000 2.051 123 E HA -0.107 4.243 4.350 0.000 0.000 0.192 123 E C 2.364 178.981 176.600 0.029 0.000 0.991 123 E CA 0.441 56.858 56.400 0.028 0.000 0.799 123 E CB -0.329 29.404 29.700 0.054 0.000 0.748 123 E HN 0.075 nan 8.360 nan 0.000 0.449 124 V N 1.208 121.147 119.914 0.041 0.000 2.261 124 V HA -0.307 3.813 4.120 0.000 0.000 0.246 124 V C 2.018 178.118 176.094 0.010 0.000 1.047 124 V CA 1.996 64.317 62.300 0.034 0.000 1.015 124 V CB -0.472 31.371 31.823 0.033 0.000 0.642 124 V HN 0.220 nan 8.190 nan 0.000 0.446 125 K N 0.399 120.806 120.400 0.012 0.000 2.044 125 K HA -0.202 4.119 4.320 0.000 0.000 0.210 125 K C 2.302 178.907 176.600 0.009 0.000 1.049 125 K CA 1.696 57.989 56.287 0.010 0.000 0.927 125 K CB -0.510 32.000 32.500 0.017 0.000 0.713 125 K HN 0.484 nan 8.250 nan 0.000 0.443 126 A N 0.829 123.655 122.820 0.009 0.000 1.933 126 A HA -0.141 4.179 4.320 0.000 0.000 0.218 126 A C 2.201 179.795 177.584 0.017 0.000 1.175 126 A CA 1.988 54.032 52.037 0.012 0.000 0.628 126 A CB -0.802 18.195 19.000 -0.006 0.000 0.814 126 A HN 0.276 nan 8.150 nan 0.000 0.444 127 T N -0.586 113.964 114.554 -0.007 0.000 2.896 127 T HA -0.048 4.302 4.350 0.000 0.000 0.263 127 T C 1.876 176.564 174.700 -0.020 0.000 1.050 127 T CA 1.224 63.320 62.100 -0.007 0.000 1.140 127 T CB -0.311 68.531 68.868 -0.043 0.000 0.877 127 T HN 0.138 nan 8.240 nan 0.000 0.457 128 V N 1.742 121.611 119.914 -0.075 0.000 2.255 128 V HA -0.163 3.957 4.120 0.000 0.000 0.247 128 V C 2.887 178.808 176.094 -0.288 0.000 1.051 128 V CA 2.151 64.313 62.300 -0.231 0.000 1.018 128 V CB -1.416 30.305 31.823 -0.169 0.000 0.641 128 V HN 0.590 nan 8.190 nan 0.000 0.445 129 G N -1.664 107.093 108.800 -0.071 0.000 2.476 129 G HA2 -0.369 3.591 3.960 0.000 0.000 0.218 129 G HA3 -0.369 3.591 3.960 0.000 0.000 0.218 129 G C 1.572 176.532 174.900 0.100 0.000 1.164 129 G CA 1.385 46.506 45.100 0.036 0.000 0.768 129 G HN 0.554 nan 8.290 nan 0.000 0.560 130 Y N 1.985 122.278 120.300 -0.012 0.000 2.145 130 Y HA 0.010 4.560 4.550 0.000 0.000 0.286 130 Y C 2.979 178.931 175.900 0.086 0.000 1.145 130 Y CA 1.396 59.525 58.100 0.048 0.000 1.148 130 Y CB -0.465 37.980 38.460 -0.026 0.000 0.981 130 Y HN 0.265 nan 8.280 nan 0.000 0.507 131 A N -0.290 122.558 122.820 0.047 0.000 1.865 131 A HA -0.275 4.046 4.320 0.000 0.000 0.217 131 A C 1.962 179.580 177.584 0.057 0.000 1.191 131 A CA 2.173 54.193 52.037 -0.027 0.000 0.623 131 A CB -1.426 17.529 19.000 -0.077 0.000 0.826 131 A HN 0.756 nan 8.150 nan 0.000 0.444 132 H N -0.787 118.308 119.070 0.043 0.000 2.387 132 H HA -0.152 4.404 4.556 0.000 0.000 0.299 132 H C 2.345 177.669 175.328 -0.006 0.000 1.099 132 H CA 1.338 57.399 56.048 0.022 0.000 1.315 132 H CB -0.048 29.729 29.762 0.024 0.000 1.380 132 H HN 0.626 nan 8.280 nan 0.000 0.513 133 Q N 0.042 119.900 119.800 0.097 0.000 2.234 133 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 133 Q C 0.955 176.830 176.000 -0.210 0.000 0.980 133 Q CA 1.297 57.066 55.803 -0.056 0.000 0.869 133 Q CB 0.073 28.747 28.738 -0.106 0.000 0.912 133 Q HN 0.690 nan 8.270 nan 0.000 0.436 134 H N -0.803 118.169 119.070 -0.163 0.000 2.517 134 H HA 0.130 4.686 4.556 0.000 0.000 0.282 134 H C -0.182 175.100 175.328 -0.075 0.000 1.023 134 H CA -0.024 55.929 56.048 -0.160 0.000 1.169 134 H CB 0.291 29.895 29.762 -0.264 0.000 1.454 134 H HN 0.162 nan 8.280 nan 0.000 0.556 135 N N 0.236 118.967 118.700 0.052 0.000 2.754 135 N HA -0.173 4.568 4.740 0.000 0.000 0.248 135 N C -1.437 174.117 175.510 0.073 0.000 1.093 135 N CA 0.437 53.517 53.050 0.049 0.000 0.699 135 N CB -1.388 37.106 38.487 0.012 0.000 1.016 135 N HN 0.113 nan 8.380 nan 0.000 0.552 136 V N 0.447 120.425 119.914 0.107 0.000 2.417 136 V HA 0.810 4.930 4.120 0.000 0.000 0.291 136 V C 0.824 177.014 176.094 0.159 0.000 1.024 136 V CA -0.504 61.853 62.300 0.095 0.000 0.861 136 V CB 1.376 33.225 31.823 0.043 0.000 0.985 136 V HN 0.441 nan 8.190 nan 0.000 0.436 137 A N 4.888 127.792 122.820 0.140 0.000 2.371 137 A HA 0.680 5.000 4.320 0.000 0.000 0.257 137 A C -0.348 177.324 177.584 0.147 0.000 1.089 137 A CA -0.254 51.885 52.037 0.169 0.000 0.794 137 A CB 0.681 19.750 19.000 0.116 0.000 1.029 137 A HN 0.709 nan 8.150 nan 0.000 0.488 138 V N 3.493 123.507 119.914 0.167 0.000 2.409 138 V HA 0.298 4.418 4.120 0.000 0.000 0.291 138 V C -0.188 175.974 176.094 0.115 0.000 1.020 138 V CA -0.164 62.202 62.300 0.109 0.000 0.848 138 V CB 1.254 33.101 31.823 0.040 0.000 0.990 138 V HN 0.712 nan 8.190 nan 0.000 0.430 139 I N 5.469 126.109 120.570 0.116 0.000 2.315 139 I HA 0.396 4.566 4.170 0.000 0.000 0.291 139 I C 0.027 176.208 176.117 0.107 0.000 1.006 139 I CA -0.013 61.356 61.300 0.116 0.000 1.265 139 I CB 1.282 39.368 38.000 0.144 0.000 1.387 139 I HN 0.555 nan 8.210 nan 0.000 0.475 140 M N 7.067 126.715 119.600 0.079 0.000 2.238 140 M HA 0.378 4.859 4.480 0.000 0.000 0.350 140 M C -0.254 176.075 176.300 0.049 0.000 1.138 140 M CA -0.110 55.224 55.300 0.058 0.000 1.040 140 M CB 1.178 33.790 32.600 0.020 0.000 1.639 140 M HN 0.702 nan 8.290 nan 0.000 0.451 141 S N 4.110 119.850 115.700 0.067 0.000 2.634 141 S HA 0.669 5.139 4.470 0.000 0.000 0.296 141 S C -1.165 173.468 174.600 0.056 0.000 1.104 141 S CA -0.922 57.322 58.200 0.073 0.000 0.920 141 S CB 2.044 65.357 63.200 0.188 0.000 1.111 141 S HN 0.865 nan 8.310 nan 0.000 0.493 142 N N 0.220 118.938 118.700 0.031 0.000 2.406 142 N HA 0.331 5.071 4.740 0.000 0.000 0.283 142 N C -2.274 173.217 175.510 -0.031 0.000 1.074 142 N CA -0.261 52.831 53.050 0.070 0.000 0.916 142 N CB 1.681 40.169 38.487 0.001 0.000 1.639 142 N HN 0.812 nan 8.380 nan 0.000 0.485 143 H N 0.453 119.558 119.070 0.058 0.000 2.679 143 H HA 0.356 4.913 4.556 0.000 0.000 0.360 143 H C -1.291 174.048 175.328 0.019 0.000 1.105 143 H CA -0.460 55.583 56.048 -0.008 0.000 1.196 143 H CB 1.930 31.747 29.762 0.091 0.000 1.636 143 H HN 0.359 nan 8.280 nan 0.000 0.531 144 D N 2.929 123.310 120.400 -0.031 0.000 2.473 144 D HA 0.105 4.746 4.640 0.000 0.000 0.253 144 D C -0.422 175.738 176.300 -0.235 0.000 1.233 144 D CA -0.383 53.596 54.000 -0.034 0.000 0.908 144 D CB 0.514 41.311 40.800 -0.005 0.000 1.170 144 D HN 0.432 nan 8.370 nan 0.000 0.558 145 F N 1.668 121.371 119.950 -0.411 0.000 2.797 145 F HA 0.137 4.664 4.527 0.000 0.000 0.302 145 F C 1.368 176.849 175.800 -0.532 0.000 1.130 145 F CA 0.379 58.094 58.000 -0.475 0.000 1.387 145 F CB 0.371 39.094 39.000 -0.462 0.000 1.107 145 F HN 0.503 nan 8.300 nan 0.000 0.577 146 H N -1.394 117.753 119.070 0.129 0.000 2.800 146 H HA 0.213 4.769 4.556 0.000 0.000 0.257 146 H C 0.477 175.824 175.328 0.032 0.000 0.967 146 H CA -0.092 56.002 56.048 0.076 0.000 1.192 146 H CB 0.403 30.203 29.762 0.065 0.000 1.441 146 H HN 0.006 nan 8.280 nan 0.000 0.461 147 K N -0.025 120.431 120.400 0.094 0.000 2.466 147 K HA 0.525 4.845 4.320 0.000 0.000 0.277 147 K C -1.287 175.312 176.600 -0.002 0.000 1.039 147 K CA -0.968 55.347 56.287 0.046 0.000 0.904 147 K CB 1.883 34.420 32.500 0.063 0.000 1.506 147 K HN -0.206 nan 8.250 nan 0.000 0.441 148 T N 2.839 117.390 114.554 -0.006 0.000 2.842 148 T HA 0.354 4.704 4.350 0.000 0.000 0.308 148 T C -2.498 172.198 174.700 -0.005 0.000 1.041 148 T CA -1.236 60.851 62.100 -0.021 0.000 0.964 148 T CB 1.189 70.038 68.868 -0.031 0.000 0.972 148 T HN 0.398 nan 8.240 nan 0.000 0.460 149 P HA 0.331 nan 4.420 nan 0.000 0.272 149 P C -0.365 176.939 177.300 0.007 0.000 1.254 149 P CA -0.618 62.489 63.100 0.011 0.000 0.795 149 P CB 0.353 32.067 31.700 0.024 0.000 1.022 150 A N 0.677 123.504 122.820 0.012 0.000 2.531 150 A HA 0.319 4.639 4.320 0.000 0.000 0.236 150 A C 1.703 179.295 177.584 0.014 0.000 1.062 150 A CA 0.414 52.458 52.037 0.012 0.000 0.760 150 A CB -0.660 18.350 19.000 0.016 0.000 0.995 150 A HN 0.592 nan 8.150 nan 0.000 0.501 151 A N 1.524 124.350 122.820 0.010 0.000 1.927 151 A HA -0.237 4.083 4.320 0.000 0.000 0.220 151 A C 1.876 179.478 177.584 0.031 0.000 1.185 151 A CA 2.504 54.549 52.037 0.014 0.000 0.639 151 A CB -0.540 18.466 19.000 0.010 0.000 0.820 151 A HN 0.973 nan 8.150 nan 0.000 0.451 152 E N -0.325 119.896 120.200 0.035 0.000 2.150 152 E HA -0.171 4.179 4.350 0.000 0.000 0.193 152 E C 1.894 178.524 176.600 0.051 0.000 0.985 152 E CA 1.503 57.933 56.400 0.051 0.000 0.814 152 E CB -0.180 29.550 29.700 0.049 0.000 0.752 152 E HN 0.617 nan 8.360 nan 0.000 0.466 153 E N 0.310 120.535 120.200 0.042 0.000 2.072 153 E HA -0.109 4.241 4.350 0.000 0.000 0.191 153 E C 1.911 178.541 176.600 0.050 0.000 0.985 153 E CA 1.389 57.818 56.400 0.049 0.000 0.801 153 E CB -0.355 29.373 29.700 0.047 0.000 0.750 153 E HN 0.425 nan 8.360 nan 0.000 0.452 154 I N -0.214 120.379 120.570 0.037 0.000 2.163 154 I HA -0.275 3.895 4.170 0.000 0.000 0.243 154 I C 2.249 178.381 176.117 0.025 0.000 1.085 154 I CA 1.022 62.337 61.300 0.025 0.000 1.347 154 I CB -0.370 37.636 38.000 0.009 0.000 1.044 154 I HN 0.044 nan 8.210 nan 0.000 0.408 155 V N 0.406 120.346 119.914 0.044 0.000 2.295 155 V HA -0.269 3.851 4.120 0.000 0.000 0.246 155 V C 2.509 178.611 176.094 0.012 0.000 1.049 155 V CA 1.651 63.992 62.300 0.068 0.000 1.024 155 V CB -0.708 31.196 31.823 0.135 0.000 0.648 155 V HN 0.457 nan 8.190 nan 0.000 0.447 156 Q N -0.168 119.636 119.800 0.007 0.000 2.167 156 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 156 Q C 2.384 178.349 176.000 -0.059 0.000 0.970 156 Q CA 1.350 57.124 55.803 -0.049 0.000 0.855 156 Q CB -0.330 28.407 28.738 -0.001 0.000 0.911 156 Q HN 0.628 nan 8.270 nan 0.000 0.438 157 R N 0.066 120.554 120.500 -0.020 0.000 2.066 157 R HA -0.003 4.338 4.340 0.000 0.000 0.232 157 R C 2.520 178.761 176.300 -0.098 0.000 1.131 157 R CA 0.762 56.829 56.100 -0.055 0.000 0.955 157 R CB -0.333 29.959 30.300 -0.012 0.000 0.851 157 R HN 0.176 nan 8.270 nan 0.000 0.432 158 L N 0.412 121.596 121.223 -0.065 0.000 2.046 158 L HA -0.187 4.153 4.340 0.000 0.000 0.208 158 L C 2.859 179.676 176.870 -0.087 0.000 1.077 158 L CA 1.359 56.166 54.840 -0.056 0.000 0.747 158 L CB -0.450 41.602 42.059 -0.011 0.000 0.896 158 L HN 0.199 nan 8.230 nan 0.000 0.432 159 R N 0.799 121.206 120.500 -0.156 0.000 2.091 159 R HA -0.238 4.103 4.340 0.000 0.000 0.238 159 R C 2.355 178.539 176.300 -0.193 0.000 1.136 159 R CA 1.888 57.819 56.100 -0.283 0.000 0.959 159 R CB -0.168 29.759 30.300 -0.621 0.000 0.856 159 R HN 0.246 nan 8.270 nan 0.000 0.437 160 K N 0.254 120.560 120.400 -0.157 0.000 2.097 160 K HA -0.146 4.174 4.320 0.000 0.000 0.206 160 K C 2.159 178.701 176.600 -0.097 0.000 1.049 160 K CA 1.743 57.961 56.287 -0.116 0.000 0.933 160 K CB -0.053 32.382 32.500 -0.108 0.000 0.717 160 K HN 0.220 nan 8.250 nan 0.000 0.442 161 M N 0.542 120.082 119.600 -0.101 0.000 2.159 161 M HA -0.212 4.268 4.480 0.000 0.000 0.263 161 M C 2.224 178.506 176.300 -0.031 0.000 1.063 161 M CA 1.698 56.956 55.300 -0.069 0.000 1.110 161 M CB -0.185 32.377 32.600 -0.063 0.000 1.374 161 M HN 0.197 nan 8.290 nan 0.000 0.411 162 Q N 0.182 119.962 119.800 -0.034 0.000 2.079 162 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 162 Q C 1.879 177.876 176.000 -0.004 0.000 0.974 162 Q CA 1.415 57.214 55.803 -0.007 0.000 0.840 162 Q CB -0.202 28.532 28.738 -0.007 0.000 0.898 162 Q HN 0.598 nan 8.270 nan 0.000 0.430 163 E N 0.623 120.805 120.200 -0.029 0.000 2.118 163 E HA -0.153 4.197 4.350 0.000 0.000 0.195 163 E C 1.628 178.228 176.600 -0.001 0.000 0.992 163 E CA 0.754 57.143 56.400 -0.017 0.000 0.804 163 E CB -0.021 29.657 29.700 -0.036 0.000 0.741 163 E HN 0.313 nan 8.360 nan 0.000 0.458 164 L N -0.376 120.843 121.223 -0.007 0.000 2.599 164 L HA 0.125 4.466 4.340 0.000 0.000 0.230 164 L C 1.236 178.122 176.870 0.027 0.000 1.141 164 L CA 0.326 55.168 54.840 0.004 0.000 0.877 164 L CB -0.012 42.038 42.059 -0.014 0.000 1.009 164 L HN 0.310 nan 8.230 nan 0.000 0.447 165 G N -0.016 108.813 108.800 0.048 0.000 2.141 165 G HA2 -0.261 3.700 3.960 0.000 0.000 0.242 165 G HA3 -0.261 3.700 3.960 0.000 0.000 0.242 165 G C 0.454 175.442 174.900 0.147 0.000 0.982 165 G CA -0.056 45.108 45.100 0.108 0.000 0.662 165 G HN 0.496 nan 8.290 nan 0.000 0.527 166 A N 0.082 122.952 122.820 0.084 0.000 2.565 166 A HA 0.443 4.763 4.320 0.000 0.000 0.237 166 A C 1.313 178.968 177.584 0.119 0.000 1.053 166 A CA 1.074 53.165 52.037 0.089 0.000 0.755 166 A CB 0.274 19.302 19.000 0.048 0.000 0.980 166 A HN 0.304 nan 8.150 nan 0.000 0.506 167 D N 0.915 121.404 120.400 0.148 0.000 2.162 167 D HA 0.049 4.689 4.640 0.000 0.000 0.203 167 D C 0.177 176.524 176.300 0.078 0.000 0.967 167 D CA 1.488 55.557 54.000 0.115 0.000 0.840 167 D CB 0.146 41.027 40.800 0.136 0.000 0.972 167 D HN 0.569 nan 8.370 nan 0.000 0.482 168 I N 1.726 122.345 120.570 0.081 0.000 2.517 168 I HA 0.213 4.384 4.170 0.000 0.000 0.280 168 I C -2.686 173.469 176.117 0.063 0.000 1.061 168 I CA -2.010 59.331 61.300 0.068 0.000 1.091 168 I CB 2.633 40.677 38.000 0.074 0.000 1.205 168 I HN -0.391 nan 8.210 nan 0.000 0.459 169 P HA 0.154 nan 4.420 nan 0.000 0.271 169 P C -0.954 176.364 177.300 0.031 0.000 1.216 169 P CA -0.252 62.864 63.100 0.026 0.000 0.776 169 P CB 0.687 32.394 31.700 0.011 0.000 0.881 170 K N 3.164 123.574 120.400 0.016 0.000 2.501 170 K HA 0.658 4.978 4.320 0.000 0.000 0.252 170 K C -1.866 174.695 176.600 -0.065 0.000 0.934 170 K CA -0.736 55.555 56.287 0.007 0.000 0.797 170 K CB 1.537 34.073 32.500 0.060 0.000 1.270 170 K HN 0.393 nan 8.250 nan 0.000 0.431 171 I N 2.588 123.093 120.570 -0.108 0.000 2.656 171 I HA 0.584 4.754 4.170 0.000 0.000 0.292 171 I C -1.742 174.215 176.117 -0.267 0.000 1.144 171 I CA -0.497 60.690 61.300 -0.189 0.000 1.038 171 I CB 2.103 40.038 38.000 -0.108 0.000 1.244 171 I HN 0.829 nan 8.210 nan 0.000 0.420 172 A N 7.371 129.916 122.820 -0.458 0.000 2.343 172 A HA 0.798 5.119 4.320 0.000 0.000 0.308 172 A C -1.232 176.120 177.584 -0.386 0.000 1.092 172 A CA -0.472 51.290 52.037 -0.458 0.000 0.751 172 A CB 1.467 20.066 19.000 -0.667 0.000 1.203 172 A HN 0.775 nan 8.150 nan 0.000 0.452 173 V N -0.067 119.679 119.914 -0.281 0.000 3.040 173 V HA 0.901 5.021 4.120 0.000 0.000 0.312 173 V C -0.551 175.406 176.094 -0.228 0.000 1.115 173 V CA -1.024 61.137 62.300 -0.231 0.000 0.998 173 V CB 1.884 33.626 31.823 -0.135 0.000 1.042 173 V HN 0.979 nan 8.190 nan 0.000 0.433 174 M N 4.950 124.434 119.600 -0.194 0.000 2.149 174 M HA 0.708 5.188 4.480 0.000 0.000 0.342 174 M C -2.827 173.429 176.300 -0.073 0.000 1.068 174 M CA -2.319 52.893 55.300 -0.146 0.000 0.991 174 M CB 1.867 34.386 32.600 -0.134 0.000 1.596 174 M HN 0.644 nan 8.290 nan 0.000 0.439 175 P HA 0.280 nan 4.420 nan 0.000 0.288 175 P C -1.181 176.109 177.300 -0.016 0.000 1.267 175 P CA -0.158 62.921 63.100 -0.036 0.000 0.815 175 P CB 1.205 32.881 31.700 -0.040 0.000 0.989 176 Q N 0.364 120.160 119.800 -0.007 0.000 2.396 176 Q HA 0.108 4.448 4.340 0.000 0.000 0.220 176 Q C 0.738 176.737 176.000 -0.001 0.000 0.900 176 Q CA 0.743 56.548 55.803 0.003 0.000 0.925 176 Q CB 0.389 29.135 28.738 0.012 0.000 1.065 176 Q HN 0.611 nan 8.270 nan 0.000 0.535 177 T N -2.999 111.551 114.554 -0.007 0.000 2.907 177 T HA 0.380 4.730 4.350 0.000 0.000 0.290 177 T C 0.420 175.111 174.700 -0.015 0.000 1.066 177 T CA -0.868 61.227 62.100 -0.008 0.000 1.012 177 T CB 1.962 70.826 68.868 -0.008 0.000 1.184 177 T HN -0.178 nan 8.240 nan 0.000 0.522 178 K N 0.281 120.672 120.400 -0.014 0.000 2.097 178 K HA 0.049 4.369 4.320 0.000 0.000 0.206 178 K C 2.493 179.077 176.600 -0.027 0.000 1.049 178 K CA 1.321 57.596 56.287 -0.020 0.000 0.933 178 K CB -0.546 31.945 32.500 -0.015 0.000 0.717 178 K HN 0.686 nan 8.250 nan 0.000 0.442 179 A N 1.669 124.476 122.820 -0.023 0.000 1.972 179 A HA -0.207 4.113 4.320 0.000 0.000 0.219 179 A C 1.456 179.020 177.584 -0.032 0.000 1.169 179 A CA 1.843 53.864 52.037 -0.026 0.000 0.635 179 A CB -0.381 18.608 19.000 -0.018 0.000 0.810 179 A HN 0.175 nan 8.150 nan 0.000 0.446 180 D N -0.204 120.178 120.400 -0.029 0.000 2.178 180 D HA -0.100 4.540 4.640 0.000 0.000 0.201 180 D C 2.039 178.309 176.300 -0.049 0.000 0.980 180 D CA 1.333 55.313 54.000 -0.034 0.000 0.842 180 D CB -0.340 40.443 40.800 -0.029 0.000 0.948 180 D HN 0.253 nan 8.370 nan 0.000 0.472 181 V N 1.041 120.923 119.914 -0.053 0.000 2.295 181 V HA -0.216 3.904 4.120 0.000 0.000 0.246 181 V C 2.634 178.672 176.094 -0.094 0.000 1.049 181 V CA 1.148 63.406 62.300 -0.069 0.000 1.024 181 V CB -0.512 31.275 31.823 -0.061 0.000 0.648 181 V HN 0.210 nan 8.190 nan 0.000 0.447 182 L N -0.252 120.918 121.223 -0.089 0.000 2.083 182 L HA -0.164 4.176 4.340 0.000 0.000 0.209 182 L C 2.620 179.430 176.870 -0.100 0.000 1.083 182 L CA 1.827 56.599 54.840 -0.112 0.000 0.752 182 L CB -1.117 40.892 42.059 -0.083 0.000 0.899 182 L HN 0.359 nan 8.230 nan 0.000 0.433 183 T N 0.489 115.002 114.554 -0.068 0.000 2.746 183 T HA -0.173 4.177 4.350 0.000 0.000 0.267 183 T C 1.927 176.592 174.700 -0.057 0.000 1.039 183 T CA 1.045 63.114 62.100 -0.051 0.000 1.142 183 T CB -0.198 68.649 68.868 -0.034 0.000 0.866 183 T HN 0.185 nan 8.240 nan 0.000 0.444 184 L N 1.098 122.280 121.223 -0.069 0.000 2.017 184 L HA -0.028 4.312 4.340 0.000 0.000 0.208 184 L C 2.178 178.998 176.870 -0.082 0.000 1.073 184 L CA 1.809 56.608 54.840 -0.069 0.000 0.745 184 L CB -1.032 40.981 42.059 -0.077 0.000 0.894 184 L HN 0.334 nan 8.230 nan 0.000 0.432 185 L N -0.474 120.665 121.223 -0.140 0.000 2.083 185 L HA -0.199 4.141 4.340 0.000 0.000 0.209 185 L C 2.474 179.255 176.870 -0.148 0.000 1.083 185 L CA 1.537 56.243 54.840 -0.223 0.000 0.752 185 L CB -0.871 40.902 42.059 -0.477 0.000 0.899 185 L HN 0.263 nan 8.230 nan 0.000 0.433 186 T N -0.048 114.443 114.554 -0.105 0.000 2.708 186 T HA -0.170 4.180 4.350 0.000 0.000 0.266 186 T C 2.062 176.763 174.700 0.001 0.000 1.037 186 T CA 1.336 63.413 62.100 -0.038 0.000 1.146 186 T CB -0.232 68.618 68.868 -0.029 0.000 0.865 186 T HN 0.449 nan 8.240 nan 0.000 0.435 187 A N 1.421 124.239 122.820 -0.004 0.000 1.908 187 A HA -0.170 4.150 4.320 0.000 0.000 0.218 187 A C 2.551 180.159 177.584 0.039 0.000 1.181 187 A CA 2.270 54.319 52.037 0.021 0.000 0.627 187 A CB -1.350 17.655 19.000 0.008 0.000 0.818 187 A HN 0.498 nan 8.150 nan 0.000 0.445 188 T N -0.381 114.191 114.554 0.030 0.000 2.708 188 T HA -0.130 4.220 4.350 0.000 0.000 0.266 188 T C 1.875 176.630 174.700 0.092 0.000 1.037 188 T CA 1.615 63.752 62.100 0.061 0.000 1.146 188 T CB -0.516 68.392 68.868 0.067 0.000 0.865 188 T HN 0.160 nan 8.240 nan 0.000 0.435 189 V N 1.617 121.595 119.914 0.107 0.000 2.295 189 V HA -0.173 3.947 4.120 0.000 0.000 0.246 189 V C 2.562 178.703 176.094 0.078 0.000 1.049 189 V CA 1.682 64.059 62.300 0.128 0.000 1.024 189 V CB -0.580 31.343 31.823 0.166 0.000 0.648 189 V HN 0.552 nan 8.190 nan 0.000 0.447 190 E N -0.584 119.654 120.200 0.063 0.000 2.077 190 E HA -0.283 4.067 4.350 0.000 0.000 0.193 190 E C 2.119 178.754 176.600 0.059 0.000 0.989 190 E CA 1.636 58.063 56.400 0.044 0.000 0.800 190 E CB -0.259 29.469 29.700 0.046 0.000 0.746 190 E HN 0.483 nan 8.360 nan 0.000 0.452 191 M N 1.143 120.807 119.600 0.108 0.000 2.086 191 M HA -0.197 4.284 4.480 0.000 0.000 0.261 191 M C 2.068 178.441 176.300 0.122 0.000 1.067 191 M CA 1.660 57.061 55.300 0.169 0.000 1.116 191 M CB -0.170 32.512 32.600 0.136 0.000 1.348 191 M HN -0.114 nan 8.290 nan 0.000 0.407 192 Q N 0.371 120.222 119.800 0.085 0.000 2.077 192 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 192 Q C 2.097 178.118 176.000 0.035 0.000 0.989 192 Q CA 2.345 58.186 55.803 0.064 0.000 0.853 192 Q CB -0.458 28.317 28.738 0.062 0.000 0.907 192 Q HN 0.718 nan 8.270 nan 0.000 0.418 193 E N -0.389 119.818 120.200 0.013 0.000 2.158 193 E HA -0.068 4.282 4.350 0.000 0.000 0.191 193 E C 2.129 178.682 176.600 -0.078 0.000 0.982 193 E CA 0.362 56.749 56.400 -0.021 0.000 0.823 193 E CB 0.077 29.766 29.700 -0.018 0.000 0.766 193 E HN 0.225 nan 8.360 nan 0.000 0.468 194 R N -0.772 119.641 120.500 -0.145 0.000 2.112 194 R HA 0.016 4.356 4.340 0.000 0.000 0.216 194 R C 0.974 176.978 176.300 -0.493 0.000 1.080 194 R CA 1.014 56.879 56.100 -0.392 0.000 0.996 194 R CB 0.260 30.192 30.300 -0.614 0.000 0.902 194 R HN 0.200 nan 8.270 nan 0.000 0.449 195 Y N -1.324 118.987 120.300 0.017 0.000 2.524 195 Y HA 0.391 4.941 4.550 0.000 0.000 0.276 195 Y C 0.403 176.313 175.900 0.016 0.000 1.155 195 Y CA -0.722 57.388 58.100 0.016 0.000 1.165 195 Y CB 0.122 38.592 38.460 0.016 0.000 1.306 195 Y HN -0.114 nan 8.280 nan 0.000 0.522 196 A N 1.878 124.804 122.820 0.176 0.000 2.548 196 A HA 0.217 4.537 4.320 0.000 0.000 0.247 196 A C 0.083 177.713 177.584 0.077 0.000 1.067 196 A CA 0.903 53.007 52.037 0.111 0.000 0.757 196 A CB -0.382 18.669 19.000 0.085 0.000 0.996 196 A HN 0.455 nan 8.150 nan 0.000 0.504 197 D N 1.150 121.590 120.400 0.065 0.000 2.673 197 D HA 0.208 4.848 4.640 0.000 0.000 0.278 197 D C 0.170 176.492 176.300 0.036 0.000 1.393 197 D CA -0.274 53.754 54.000 0.046 0.000 0.805 197 D CB -0.115 40.712 40.800 0.044 0.000 1.110 197 D HN 0.743 nan 8.370 nan 0.000 0.476 198 R N -1.931 118.593 120.500 0.040 0.000 2.741 198 R HA 0.555 4.895 4.340 0.000 0.000 0.276 198 R C -3.429 172.894 176.300 0.038 0.000 1.028 198 R CA -1.488 54.633 56.100 0.034 0.000 0.865 198 R CB -0.153 30.167 30.300 0.035 0.000 1.268 198 R HN -0.282 nan 8.270 nan 0.000 0.475 199 P HA 0.260 nan 4.420 nan 0.000 0.272 199 P C -0.540 176.787 177.300 0.045 0.000 1.223 199 P CA -0.418 62.705 63.100 0.038 0.000 0.784 199 P CB 0.486 32.206 31.700 0.034 0.000 0.923 200 I N -1.350 119.249 120.570 0.048 0.000 2.828 200 I HA 0.641 4.812 4.170 0.000 0.000 0.302 200 I C -1.095 175.055 176.117 0.054 0.000 1.101 200 I CA -1.341 59.989 61.300 0.050 0.000 1.031 200 I CB 2.263 40.293 38.000 0.049 0.000 1.231 200 I HN 0.099 nan 8.210 nan 0.000 0.427 201 I N 3.623 124.226 120.570 0.056 0.000 2.436 201 I HA 0.545 4.716 4.170 0.000 0.000 0.289 201 I C -0.391 175.752 176.117 0.043 0.000 1.010 201 I CA -0.340 61.002 61.300 0.069 0.000 1.098 201 I CB 2.262 40.330 38.000 0.113 0.000 1.266 201 I HN 0.823 nan 8.210 nan 0.000 0.434 202 T N 4.884 119.462 114.554 0.040 0.000 2.916 202 T HA 0.840 5.190 4.350 0.000 0.000 0.305 202 T C -0.749 173.951 174.700 -0.001 0.000 1.119 202 T CA -0.809 61.291 62.100 -0.000 0.000 1.008 202 T CB 2.267 71.136 68.868 0.002 0.000 1.129 202 T HN 0.570 nan 8.240 nan 0.000 0.480 203 M N 0.327 119.897 119.600 -0.050 0.000 2.534 203 M HA 0.622 5.103 4.480 0.000 0.000 0.280 203 M C -1.535 174.707 176.300 -0.097 0.000 1.217 203 M CA -0.722 54.548 55.300 -0.051 0.000 0.893 203 M CB 1.392 33.972 32.600 -0.032 0.000 1.730 203 M HN 0.695 nan 8.290 nan 0.000 0.483 204 S N 2.655 118.307 115.700 -0.079 0.000 2.474 204 S HA 0.708 5.178 4.470 0.000 0.000 0.321 204 S C -0.229 174.319 174.600 -0.087 0.000 1.080 204 S CA -0.654 57.490 58.200 -0.093 0.000 1.106 204 S CB 0.508 63.663 63.200 -0.075 0.000 0.984 204 S HN 0.740 nan 8.310 nan 0.000 0.464 205 M N 3.447 122.972 119.600 -0.124 0.000 2.103 205 M HA 0.335 4.815 4.480 0.000 0.000 0.291 205 M C 0.754 177.019 176.300 -0.057 0.000 1.216 205 M CA 0.145 55.381 55.300 -0.107 0.000 1.132 205 M CB 0.531 33.018 32.600 -0.189 0.000 1.396 205 M HN 1.079 nan 8.290 nan 0.000 0.479 206 S N -0.881 114.803 115.700 -0.027 0.000 3.860 206 S HA -0.166 4.305 4.470 0.000 0.000 0.712 206 S C 0.297 174.896 174.600 -0.001 0.000 1.287 206 S CA 0.476 58.673 58.200 -0.004 0.000 1.330 206 S CB -0.449 62.750 63.200 -0.002 0.000 0.442 206 S HN 0.980 nan 8.310 nan 0.000 0.798 207 K N 0.330 120.734 120.400 0.006 0.000 2.103 207 K HA -0.126 4.194 4.320 0.000 0.000 0.207 207 K C 2.129 178.730 176.600 0.001 0.000 1.048 207 K CA 2.171 58.462 56.287 0.007 0.000 0.930 207 K CB -0.932 31.573 32.500 0.010 0.000 0.716 207 K HN 0.714 nan 8.250 nan 0.000 0.444 208 T N -0.424 114.129 114.554 -0.003 0.000 2.833 208 T HA -0.105 4.245 4.350 0.000 0.000 0.269 208 T C 1.566 176.257 174.700 -0.015 0.000 1.054 208 T CA 1.421 63.516 62.100 -0.008 0.000 1.135 208 T CB -0.190 68.672 68.868 -0.010 0.000 0.869 208 T HN 0.482 nan 8.240 nan 0.000 0.466 209 G N 0.222 109.010 108.800 -0.020 0.000 3.042 209 G HA2 0.116 4.076 3.960 0.000 0.000 0.212 209 G HA3 0.116 4.076 3.960 0.000 0.000 0.212 209 G C 1.459 176.348 174.900 -0.017 0.000 1.166 209 G CA -0.074 45.008 45.100 -0.029 0.000 0.767 209 G HN 0.384 nan 8.290 nan 0.000 0.546 210 V N 0.791 120.703 119.914 -0.004 0.000 2.546 210 V HA -0.192 3.929 4.120 0.000 0.000 0.254 210 V C 2.517 178.621 176.094 0.016 0.000 1.076 210 V CA 1.824 64.130 62.300 0.010 0.000 1.087 210 V CB -0.200 31.632 31.823 0.015 0.000 0.674 210 V HN 0.374 nan 8.190 nan 0.000 0.470 211 I N 0.924 121.500 120.570 0.010 0.000 2.454 211 I HA -0.174 3.996 4.170 0.000 0.000 0.254 211 I C 2.593 178.724 176.117 0.024 0.000 1.156 211 I CA 2.078 63.390 61.300 0.020 0.000 1.433 211 I CB -0.355 37.653 38.000 0.012 0.000 1.082 211 I HN 0.563 nan 8.210 nan 0.000 0.432 212 S N 0.005 115.706 115.700 0.002 0.000 2.474 212 S HA -0.101 4.369 4.470 0.000 0.000 0.235 212 S C 2.018 176.640 174.600 0.038 0.000 0.997 212 S CA 0.546 58.747 58.200 0.002 0.000 0.949 212 S CB -0.555 62.627 63.200 -0.030 0.000 0.766 212 S HN 0.531 nan 8.310 nan 0.000 0.517 213 R N 0.216 120.741 120.500 0.042 0.000 2.276 213 R HA 0.373 4.713 4.340 0.000 0.000 0.196 213 R C 1.436 177.775 176.300 0.064 0.000 0.961 213 R CA 0.398 56.535 56.100 0.061 0.000 1.024 213 R CB -0.147 30.191 30.300 0.063 0.000 0.940 213 R HN 0.432 nan 8.270 nan 0.000 0.480 214 L N -1.093 120.168 121.223 0.063 0.000 2.537 214 L HA 0.304 4.645 4.340 0.000 0.000 0.224 214 L C 1.466 178.387 176.870 0.084 0.000 1.065 214 L CA 0.100 54.979 54.840 0.065 0.000 0.860 214 L CB 0.313 42.405 42.059 0.056 0.000 1.086 214 L HN -0.014 nan 8.230 nan 0.000 0.482 215 A N 0.187 123.078 122.820 0.118 0.000 2.708 215 A HA 0.424 4.745 4.320 0.000 0.000 0.293 215 A C 1.695 179.417 177.584 0.230 0.000 1.303 215 A CA 0.352 52.499 52.037 0.183 0.000 0.949 215 A CB -0.553 18.614 19.000 0.280 0.000 1.121 215 A HN 0.292 nan 8.150 nan 0.000 0.542 216 G N -0.351 108.539 108.800 0.150 0.000 2.534 216 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 216 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 216 G C 1.184 176.143 174.900 0.098 0.000 1.128 216 G CA 0.921 46.106 45.100 0.141 0.000 0.784 216 G HN 0.652 nan 8.290 nan 0.000 0.542 217 E N -0.111 120.127 120.200 0.063 0.000 2.047 217 E HA -0.084 4.266 4.350 0.000 0.000 0.191 217 E C 2.537 179.118 176.600 -0.032 0.000 0.987 217 E CA 0.909 57.328 56.400 0.030 0.000 0.799 217 E CB -0.000 29.731 29.700 0.052 0.000 0.752 217 E HN 0.231 nan 8.360 nan 0.000 0.449 218 V N 0.244 120.083 119.914 -0.124 0.000 2.323 218 V HA -0.196 3.925 4.120 0.000 0.000 0.244 218 V C 1.846 177.682 176.094 -0.429 0.000 1.041 218 V CA 1.574 63.660 62.300 -0.357 0.000 1.025 218 V CB -0.464 30.980 31.823 -0.632 0.000 0.656 218 V HN 0.284 nan 8.190 nan 0.000 0.451 219 F N 0.492 120.454 119.950 0.019 0.000 2.615 219 F HA 0.375 4.902 4.527 0.000 0.000 0.297 219 F C 1.877 177.688 175.800 0.019 0.000 1.124 219 F CA 0.971 58.981 58.000 0.017 0.000 1.451 219 F CB -0.236 38.773 39.000 0.014 0.000 1.103 219 F HN 0.284 nan 8.300 nan 0.000 0.569 220 G N -0.336 108.544 108.800 0.135 0.000 2.164 220 G HA2 -0.188 3.773 3.960 0.000 0.000 0.154 220 G HA3 -0.188 3.773 3.960 0.000 0.000 0.154 220 G C 0.085 175.036 174.900 0.086 0.000 1.014 220 G CA -0.026 45.129 45.100 0.092 0.000 0.683 220 G HN 0.303 nan 8.290 nan 0.000 0.500 221 S N 0.263 116.021 115.700 0.096 0.000 2.452 221 S HA 0.682 5.152 4.470 0.000 0.000 0.284 221 S C 1.431 176.066 174.600 0.059 0.000 1.171 221 S CA 0.796 59.042 58.200 0.077 0.000 1.064 221 S CB 1.149 64.399 63.200 0.083 0.000 0.967 221 S HN 1.435 nan 8.310 nan 0.000 0.484 222 A N 4.046 126.895 122.820 0.048 0.000 2.169 222 A HA 0.650 4.971 4.320 0.000 0.000 0.212 222 A C 0.873 178.467 177.584 0.016 0.000 1.153 222 A CA 0.623 52.677 52.037 0.029 0.000 0.756 222 A CB -0.180 18.836 19.000 0.028 0.000 0.813 222 A HN 1.181 nan 8.150 nan 0.000 0.471 223 A N -2.030 120.806 122.820 0.027 0.000 2.587 223 A HA 0.699 5.019 4.320 0.000 0.000 0.293 223 A C -0.492 177.108 177.584 0.027 0.000 1.087 223 A CA 0.127 52.163 52.037 -0.002 0.000 0.692 223 A CB 1.031 20.014 19.000 -0.028 0.000 1.291 223 A HN 0.455 nan 8.150 nan 0.000 0.407 224 T N 0.082 114.627 114.554 -0.015 0.000 2.923 224 T HA 0.639 4.990 4.350 0.000 0.000 0.311 224 T C -1.747 172.951 174.700 -0.002 0.000 1.183 224 T CA -0.274 61.866 62.100 0.067 0.000 1.020 224 T CB 0.398 69.307 68.868 0.068 0.000 1.165 224 T HN 0.453 nan 8.240 nan 0.000 0.482 225 F N 2.316 122.288 119.950 0.035 0.000 2.404 225 F HA 0.680 5.207 4.527 0.000 0.000 0.345 225 F C 1.167 176.981 175.800 0.023 0.000 1.110 225 F CA 0.020 58.040 58.000 0.034 0.000 1.130 225 F CB 1.680 40.703 39.000 0.038 0.000 1.129 225 F HN 0.733 nan 8.300 nan 0.000 0.500 226 G N 0.616 109.504 108.800 0.147 0.000 2.644 226 G HA2 0.765 4.725 3.960 0.000 0.000 0.307 226 G HA3 0.765 4.725 3.960 0.000 0.000 0.307 226 G C -1.808 173.131 174.900 0.065 0.000 1.250 226 G CA -0.955 44.196 45.100 0.084 0.000 0.996 226 G HN 0.842 nan 8.290 nan 0.000 0.489 227 A N -0.700 122.130 122.820 0.016 0.000 2.365 227 A HA 0.684 5.005 4.320 0.000 0.000 0.318 227 A C 0.585 178.107 177.584 -0.103 0.000 1.091 227 A CA -0.505 51.518 52.037 -0.024 0.000 0.763 227 A CB 1.773 20.776 19.000 0.005 0.000 1.248 227 A HN 0.711 nan 8.150 nan 0.000 0.442 228 V N 2.096 121.875 119.914 -0.224 0.000 2.284 228 V HA -0.031 4.089 4.120 0.000 0.000 0.236 228 V C 1.978 177.972 176.094 -0.166 0.000 1.044 228 V CA 2.056 64.162 62.300 -0.323 0.000 1.019 228 V CB -0.544 30.793 31.823 -0.810 0.000 0.657 228 V HN 0.960 nan 8.190 nan 0.000 0.465 229 K N -0.051 120.276 120.400 -0.121 0.000 2.424 229 K HA 0.220 4.540 4.320 0.000 0.000 0.198 229 K C 0.221 176.819 176.600 -0.003 0.000 1.190 229 K CA 0.104 56.370 56.287 -0.036 0.000 0.935 229 K CB 0.545 33.042 32.500 -0.003 0.000 1.087 229 K HN 0.484 nan 8.250 nan 0.000 0.524 230 K N 0.480 120.887 120.400 0.011 0.000 2.482 230 K HA 0.606 4.927 4.320 0.000 0.000 0.251 230 K C -1.124 175.494 176.600 0.030 0.000 0.936 230 K CA -0.851 55.452 56.287 0.026 0.000 0.791 230 K CB 2.257 34.780 32.500 0.039 0.000 1.213 230 K HN -0.106 nan 8.250 nan 0.000 0.428 231 A N 1.480 124.318 122.820 0.031 0.000 2.445 231 A HA 0.206 4.526 4.320 0.000 0.000 0.242 231 A C 0.885 178.491 177.584 0.037 0.000 1.075 231 A CA -0.012 52.049 52.037 0.040 0.000 0.777 231 A CB 0.188 19.213 19.000 0.042 0.000 1.013 231 A HN 0.923 nan 8.150 nan 0.000 0.493 232 S N 0.212 115.934 115.700 0.037 0.000 2.535 232 S HA 0.547 5.018 4.470 0.000 0.000 0.214 232 S C 0.429 175.048 174.600 0.032 0.000 0.980 232 S CA 0.419 58.626 58.200 0.012 0.000 0.907 232 S CB -0.177 63.017 63.200 -0.010 0.000 0.790 232 S HN 1.973 nan 8.310 nan 0.000 0.510 233 A N 1.066 123.915 122.820 0.048 0.000 2.605 233 A HA 0.730 5.050 4.320 0.000 0.000 0.294 233 A C -3.377 174.253 177.584 0.076 0.000 1.062 233 A CA -1.554 50.543 52.037 0.101 0.000 0.682 233 A CB 0.291 19.331 19.000 0.068 0.000 1.278 233 A HN 0.116 nan 8.150 nan 0.000 0.410 234 P HA 0.407 nan 4.420 nan 0.000 0.268 234 P C 1.069 178.386 177.300 0.028 0.000 1.204 234 P CA 1.990 65.126 63.100 0.060 0.000 0.768 234 P CB 0.888 32.631 31.700 0.072 0.000 0.842 235 G N 1.441 110.257 108.800 0.027 0.000 2.254 235 G HA2 -0.220 3.740 3.960 0.000 0.000 0.225 235 G HA3 -0.220 3.740 3.960 0.000 0.000 0.225 235 G C 0.094 175.013 174.900 0.031 0.000 1.003 235 G CA -0.444 44.668 45.100 0.020 0.000 0.622 235 G HN 0.569 nan 8.290 nan 0.000 0.507 236 Q N 0.957 120.782 119.800 0.043 0.000 2.330 236 Q HA 0.500 4.840 4.340 0.000 0.000 0.279 236 Q C 0.943 176.969 176.000 0.044 0.000 1.024 236 Q CA 0.817 56.656 55.803 0.060 0.000 0.900 236 Q CB 0.913 29.699 28.738 0.080 0.000 1.221 236 Q HN 0.829 nan 8.270 nan 0.000 0.396 237 I N -1.844 118.752 120.570 0.043 0.000 3.100 237 I HA 0.526 4.696 4.170 0.000 0.000 0.312 237 I C 0.099 176.229 176.117 0.022 0.000 1.063 237 I CA -1.236 60.081 61.300 0.029 0.000 1.031 237 I CB 1.713 39.729 38.000 0.027 0.000 1.243 237 I HN 0.566 nan 8.210 nan 0.000 0.483 238 S N 1.950 117.656 115.700 0.011 0.000 2.558 238 S HA 0.060 4.530 4.470 0.000 0.000 0.288 238 S C 1.246 175.849 174.600 0.004 0.000 1.318 238 S CA -0.231 57.968 58.200 -0.002 0.000 1.056 238 S CB 1.194 64.391 63.200 -0.005 0.000 0.853 238 S HN 0.867 nan 8.310 nan 0.000 0.505 239 V N 0.931 120.842 119.914 -0.006 0.000 2.407 239 V HA -0.063 4.057 4.120 0.000 0.000 0.248 239 V C 2.692 178.797 176.094 0.020 0.000 1.055 239 V CA 1.723 64.032 62.300 0.014 0.000 1.049 239 V CB -2.139 29.700 31.823 0.027 0.000 0.662 239 V HN 1.036 nan 8.190 nan 0.000 0.455 240 A N 0.682 123.509 122.820 0.011 0.000 1.902 240 A HA -0.209 4.112 4.320 0.000 0.000 0.217 240 A C 1.962 179.553 177.584 0.013 0.000 1.181 240 A CA 2.014 54.058 52.037 0.011 0.000 0.623 240 A CB -0.795 18.209 19.000 0.006 0.000 0.818 240 A HN 0.561 nan 8.150 nan 0.000 0.443 241 D N -0.538 119.869 120.400 0.012 0.000 2.144 241 D HA -0.092 4.549 4.640 0.000 0.000 0.200 241 D C 1.822 178.134 176.300 0.020 0.000 0.978 241 D CA 0.961 54.971 54.000 0.015 0.000 0.833 241 D CB -0.354 40.455 40.800 0.015 0.000 0.961 241 D HN 0.332 nan 8.370 nan 0.000 0.470 242 L N 1.046 122.283 121.223 0.022 0.000 1.994 242 L HA -0.137 4.203 4.340 0.000 0.000 0.208 242 L C 2.297 179.182 176.870 0.024 0.000 1.071 242 L CA 1.677 56.533 54.840 0.027 0.000 0.745 242 L CB -0.463 41.615 42.059 0.032 0.000 0.892 242 L HN -0.189 nan 8.230 nan 0.000 0.431 243 R N -0.823 119.689 120.500 0.020 0.000 2.091 243 R HA -0.140 4.200 4.340 0.000 0.000 0.238 243 R C 2.164 178.474 176.300 0.016 0.000 1.136 243 R CA 2.211 58.319 56.100 0.014 0.000 0.959 243 R CB -1.037 29.269 30.300 0.009 0.000 0.856 243 R HN 0.448 nan 8.270 nan 0.000 0.437 244 T N -0.166 114.398 114.554 0.017 0.000 2.665 244 T HA -0.153 4.197 4.350 0.000 0.000 0.268 244 T C 1.755 176.470 174.700 0.025 0.000 1.035 244 T CA 1.807 63.918 62.100 0.019 0.000 1.151 244 T CB -0.322 68.555 68.868 0.016 0.000 0.862 244 T HN 0.051 nan 8.240 nan 0.000 0.438 245 V N 1.343 121.273 119.914 0.027 0.000 2.358 245 V HA -0.079 4.041 4.120 0.000 0.000 0.246 245 V C 2.494 178.611 176.094 0.039 0.000 1.047 245 V CA 1.361 63.680 62.300 0.032 0.000 1.035 245 V CB -0.719 31.125 31.823 0.034 0.000 0.658 245 V HN 0.434 nan 8.190 nan 0.000 0.452 246 L N -0.146 121.098 121.223 0.037 0.000 2.083 246 L HA -0.175 4.165 4.340 0.000 0.000 0.209 246 L C 2.614 179.521 176.870 0.063 0.000 1.083 246 L CA 1.938 56.803 54.840 0.040 0.000 0.752 246 L CB -1.074 40.995 42.059 0.016 0.000 0.899 246 L HN 0.355 nan 8.230 nan 0.000 0.433 247 T N 0.050 114.635 114.554 0.053 0.000 2.777 247 T HA -0.096 4.254 4.350 0.000 0.000 0.266 247 T C 1.946 176.696 174.700 0.084 0.000 1.040 247 T CA 1.136 63.283 62.100 0.079 0.000 1.141 247 T CB -0.144 68.753 68.868 0.049 0.000 0.868 247 T HN 0.181 nan 8.240 nan 0.000 0.444 248 I N 0.856 121.459 120.570 0.054 0.000 2.179 248 I HA -0.142 4.028 4.170 0.000 0.000 0.242 248 I C 2.214 178.355 176.117 0.040 0.000 1.088 248 I CA 1.334 62.656 61.300 0.038 0.000 1.357 248 I CB -0.346 37.671 38.000 0.028 0.000 1.051 248 I HN 0.205 nan 8.210 nan 0.000 0.409 249 L N -0.471 120.784 121.223 0.053 0.000 2.156 249 L HA -0.211 4.130 4.340 0.000 0.000 0.208 249 L C 2.621 179.532 176.870 0.068 0.000 1.095 249 L CA 1.058 55.927 54.840 0.049 0.000 0.770 249 L CB -0.881 41.209 42.059 0.053 0.000 0.914 249 L HN 0.333 nan 8.230 nan 0.000 0.439 250 H N 0.705 119.771 119.070 -0.006 0.000 2.457 250 H HA -0.118 4.439 4.556 0.000 0.000 0.294 250 H C 1.675 176.996 175.328 -0.012 0.000 1.064 250 H CA 1.434 57.476 56.048 -0.010 0.000 1.330 250 H CB 0.221 29.978 29.762 -0.007 0.000 1.395 250 H HN 0.355 nan 8.280 nan 0.000 0.541 251 Q N -0.370 119.383 119.800 -0.079 0.000 2.179 251 Q HA 0.378 4.719 4.340 0.000 0.000 0.213 251 Q C 0.250 176.204 176.000 -0.077 0.000 0.833 251 Q CA -0.011 55.714 55.803 -0.130 0.000 0.990 251 Q CB 1.258 29.960 28.738 -0.060 0.000 1.132 251 Q HN 0.396 nan 8.270 nan 0.000 0.493 252 A N 0.000 122.787 122.820 -0.055 0.000 2.254 252 A HA 0.000 4.320 4.320 0.000 0.000 0.244 252 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 252 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486