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 3glc_1_T DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.907 174.900 0.011 0.000 0.946 10 G CA 0.000 45.114 45.100 0.022 0.000 0.502 11 K N 0.475 120.897 120.400 0.036 0.000 2.203 11 K HA 0.547 4.867 4.320 0.000 0.000 0.251 11 K C -1.640 174.955 176.600 -0.007 0.000 0.944 11 K CA -0.880 55.392 56.287 -0.026 0.000 0.829 11 K CB 2.298 34.793 32.500 -0.008 0.000 1.125 11 K HN 0.061 nan 8.250 nan 0.000 0.430 12 D N 1.960 122.273 120.400 -0.144 0.000 2.454 12 D HA 0.223 4.863 4.640 0.000 0.000 0.247 12 D C -0.504 175.710 176.300 -0.143 0.000 1.129 12 D CA -0.454 53.512 54.000 -0.057 0.000 0.877 12 D CB 0.374 41.156 40.800 -0.030 0.000 1.082 12 D HN 0.346 nan 8.370 nan 0.000 0.537 13 F N 2.239 122.191 119.950 0.002 0.000 2.789 13 F HA 0.206 4.733 4.527 0.000 0.000 0.300 13 F C 1.131 176.934 175.800 0.004 0.000 1.132 13 F CA -0.248 57.754 58.000 0.003 0.000 1.404 13 F CB 0.131 39.132 39.000 0.002 0.000 1.114 13 F HN 0.229 nan 8.300 nan 0.000 0.584 14 R N 0.154 120.745 120.500 0.152 0.000 3.264 14 R HA -0.195 4.145 4.340 0.000 0.000 0.251 14 R C 1.124 177.481 176.300 0.094 0.000 0.971 14 R CA 0.770 56.924 56.100 0.090 0.000 0.658 14 R CB -2.808 27.522 30.300 0.051 0.000 1.095 14 R HN 0.450 nan 8.270 nan 0.000 0.443 15 T N -2.384 112.232 114.554 0.104 0.000 3.051 15 T HA -0.132 4.218 4.350 0.000 0.000 0.269 15 T C 1.290 176.016 174.700 0.043 0.000 1.127 15 T CA 1.289 63.430 62.100 0.070 0.000 1.107 15 T CB -0.074 68.821 68.868 0.045 0.000 0.898 15 T HN 0.489 nan 8.240 nan 0.000 0.517 16 D N 0.206 120.631 120.400 0.041 0.000 2.347 16 D HA -0.014 4.626 4.640 0.000 0.000 0.213 16 D C 0.926 177.242 176.300 0.028 0.000 0.985 16 D CA 0.209 54.226 54.000 0.029 0.000 0.879 16 D CB -0.233 40.583 40.800 0.026 0.000 0.919 16 D HN 0.552 nan 8.370 nan 0.000 0.526 17 Q N 1.119 120.939 119.800 0.033 0.000 2.401 17 Q HA 0.361 4.701 4.340 0.000 0.000 0.260 17 Q C -2.669 173.351 176.000 0.033 0.000 1.034 17 Q CA -1.915 53.906 55.803 0.030 0.000 0.737 17 Q CB 1.842 30.597 28.738 0.028 0.000 1.227 17 Q HN -0.067 nan 8.270 nan 0.000 0.488 18 P HA 0.013 nan 4.420 nan 0.000 0.275 18 P C -0.929 176.389 177.300 0.031 0.000 1.227 18 P CA -0.331 62.786 63.100 0.030 0.000 0.781 18 P CB 0.670 32.384 31.700 0.023 0.000 0.906 19 Q N 1.977 121.797 119.800 0.034 0.000 2.349 19 Q HA 0.036 4.376 4.340 0.000 0.000 0.287 19 Q C -0.457 175.561 176.000 0.031 0.000 1.044 19 Q CA 0.527 56.351 55.803 0.034 0.000 0.918 19 Q CB 0.368 29.128 28.738 0.036 0.000 1.242 19 Q HN 0.298 nan 8.270 nan 0.000 0.405 20 K N 3.294 123.714 120.400 0.032 0.000 2.482 20 K HA 0.304 4.624 4.320 0.000 0.000 0.251 20 K C -1.243 175.380 176.600 0.038 0.000 0.936 20 K CA -0.842 55.464 56.287 0.032 0.000 0.791 20 K CB 1.083 33.600 32.500 0.028 0.000 1.213 20 K HN 0.646 nan 8.250 nan 0.000 0.428 21 N N 3.156 121.880 118.700 0.039 0.000 2.513 21 N HA 0.147 4.887 4.740 0.000 0.000 0.268 21 N C -0.364 175.176 175.510 0.051 0.000 1.180 21 N CA 0.143 53.222 53.050 0.048 0.000 0.948 21 N CB 0.531 39.046 38.487 0.047 0.000 1.083 21 N HN 0.462 nan 8.380 nan 0.000 0.455 22 I N 3.507 124.115 120.570 0.063 0.000 2.312 22 I HA 0.186 4.356 4.170 0.000 0.000 0.291 22 I C -1.588 174.577 176.117 0.081 0.000 1.031 22 I CA -1.670 59.669 61.300 0.065 0.000 1.293 22 I CB 0.584 38.626 38.000 0.071 0.000 1.403 22 I HN 0.289 nan 8.210 nan 0.000 0.484 23 P HA 0.080 nan 4.420 nan 0.000 0.269 23 P C -0.900 176.472 177.300 0.121 0.000 1.209 23 P CA -0.170 62.977 63.100 0.079 0.000 0.776 23 P CB 0.387 32.109 31.700 0.038 0.000 0.876 24 F N 1.884 121.816 119.950 -0.031 0.000 2.404 24 F HA 0.278 4.805 4.527 0.000 0.000 0.354 24 F C 1.354 177.122 175.800 -0.053 0.000 1.122 24 F CA -0.187 57.783 58.000 -0.050 0.000 1.080 24 F CB 1.131 40.091 39.000 -0.068 0.000 1.131 24 F HN 0.373 nan 8.300 nan 0.000 0.471 25 T N 2.906 117.191 114.554 -0.448 0.000 3.014 25 T HA 0.113 4.463 4.350 0.000 0.000 0.250 25 T C 0.675 175.157 174.700 -0.364 0.000 1.060 25 T CA -0.159 61.761 62.100 -0.299 0.000 1.040 25 T CB -0.239 68.502 68.868 -0.212 0.000 0.971 25 T HN 0.373 nan 8.240 nan 0.000 0.497 26 L N 3.232 124.069 121.223 -0.642 0.000 2.667 26 L HA 0.144 4.484 4.340 0.000 0.000 0.278 26 L C 0.585 177.298 176.870 -0.261 0.000 1.217 26 L CA -0.012 54.549 54.840 -0.464 0.000 0.935 26 L CB -0.303 41.452 42.059 -0.506 0.000 1.193 26 L HN 0.250 nan 8.230 nan 0.000 0.493 27 K N 5.227 125.481 120.400 -0.244 0.000 2.441 27 K HA 0.046 4.366 4.320 0.000 0.000 0.273 27 K C 1.132 177.655 176.600 -0.127 0.000 1.090 27 K CA 0.979 57.164 56.287 -0.170 0.000 1.158 27 K CB -0.372 32.020 32.500 -0.179 0.000 0.847 27 K HN 1.036 nan 8.250 nan 0.000 0.483 28 G N 3.052 111.808 108.800 -0.075 0.000 2.155 28 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 28 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 28 G C 0.354 175.247 174.900 -0.011 0.000 0.983 28 G CA 0.258 45.331 45.100 -0.045 0.000 0.676 28 G HN 0.686 nan 8.290 nan 0.000 0.528 29 C N 0.549 119.869 119.300 0.033 0.000 2.742 29 C HA 0.603 5.063 4.460 0.000 0.000 0.283 29 C C 2.235 177.337 174.990 0.187 0.000 1.451 29 C CA 0.053 59.134 59.018 0.105 0.000 1.785 29 C CB -0.264 27.589 27.740 0.188 0.000 2.664 29 C HN 0.739 nan 8.230 nan 0.000 0.544 30 G N 0.411 109.291 108.800 0.133 0.000 2.813 30 G HA2 0.324 4.284 3.960 0.000 0.000 0.209 30 G HA3 0.324 4.284 3.960 0.000 0.000 0.209 30 G C 0.851 175.782 174.900 0.051 0.000 1.150 30 G CA 0.909 46.096 45.100 0.144 0.000 0.785 30 G HN 0.624 nan 8.290 nan 0.000 0.535 31 A N 0.403 123.232 122.820 0.016 0.000 2.956 31 A HA 0.711 5.031 4.320 0.000 0.000 0.294 31 A C -0.180 177.388 177.584 -0.027 0.000 0.993 31 A CA -0.401 51.632 52.037 -0.006 0.000 1.032 31 A CB 0.034 19.034 19.000 0.000 0.000 1.129 31 A HN 0.188 nan 8.150 nan 0.000 0.505 32 L N -0.557 120.628 121.223 -0.063 0.000 2.319 32 L HA 0.473 4.813 4.340 0.000 0.000 0.267 32 L C -0.082 176.732 176.870 -0.094 0.000 1.011 32 L CA -1.113 53.681 54.840 -0.076 0.000 0.818 32 L CB 1.652 43.653 42.059 -0.097 0.000 1.316 32 L HN 0.372 nan 8.230 nan 0.000 0.432 33 D N -0.226 120.144 120.400 -0.050 0.000 2.382 33 D HA -0.077 4.563 4.640 0.000 0.000 0.240 33 D C 0.664 176.956 176.300 -0.013 0.000 1.146 33 D CA 0.257 54.255 54.000 -0.004 0.000 0.897 33 D CB 0.861 41.679 40.800 0.030 0.000 1.197 33 D HN 0.408 nan 8.370 nan 0.000 0.432 34 W N 2.672 123.901 121.300 -0.119 0.000 2.290 34 W HA -0.257 4.404 4.660 0.000 0.000 0.328 34 W C 2.192 178.639 176.519 -0.121 0.000 1.272 34 W CA 2.341 59.607 57.345 -0.132 0.000 1.262 34 W CB -0.671 28.738 29.460 -0.085 0.000 1.151 34 W HN 0.595 nan 8.180 nan 0.000 0.473 35 G N -0.200 108.822 108.800 0.369 0.000 2.446 35 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 35 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 35 G C 1.435 176.338 174.900 0.005 0.000 1.168 35 G CA 1.228 46.481 45.100 0.255 0.000 0.771 35 G HN 0.393 nan 8.290 nan 0.000 0.551 36 M N 0.005 119.586 119.600 -0.031 0.000 2.086 36 M HA -0.123 4.357 4.480 0.000 0.000 0.261 36 M C 2.834 179.038 176.300 -0.160 0.000 1.067 36 M CA 1.730 56.987 55.300 -0.071 0.000 1.116 36 M CB -0.181 32.386 32.600 -0.055 0.000 1.348 36 M HN 0.280 nan 8.290 nan 0.000 0.407 37 Q N -1.065 118.538 119.800 -0.329 0.000 2.135 37 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 37 Q C 2.151 177.869 176.000 -0.470 0.000 0.981 37 Q CA 1.959 57.406 55.803 -0.593 0.000 0.856 37 Q CB -0.328 27.708 28.738 -1.171 0.000 0.902 37 Q HN 0.606 nan 8.270 nan 0.000 0.425 38 S N 0.314 115.684 115.700 -0.550 0.000 2.387 38 S HA -0.087 4.383 4.470 0.000 0.000 0.226 38 S C 1.831 176.329 174.600 -0.170 0.000 1.026 38 S CA 0.618 58.515 58.200 -0.504 0.000 0.972 38 S CB 0.067 62.817 63.200 -0.750 0.000 0.814 38 S HN 0.261 nan 8.310 nan 0.000 0.477 39 R N 0.225 120.668 120.500 -0.096 0.000 2.092 39 R HA 0.097 4.437 4.340 0.000 0.000 0.231 39 R C 2.299 178.612 176.300 0.021 0.000 1.119 39 R CA 1.451 57.538 56.100 -0.021 0.000 0.970 39 R CB -0.484 29.812 30.300 -0.007 0.000 0.864 39 R HN 0.419 nan 8.270 nan 0.000 0.440 40 L N 0.075 121.334 121.223 0.060 0.000 2.141 40 L HA -0.126 4.214 4.340 0.000 0.000 0.209 40 L C 2.131 179.158 176.870 0.262 0.000 1.094 40 L CA 1.035 56.001 54.840 0.211 0.000 0.763 40 L CB -0.207 42.007 42.059 0.259 0.000 0.908 40 L HN 0.098 nan 8.230 nan 0.000 0.437 41 S N -0.632 115.178 115.700 0.183 0.000 2.481 41 S HA -0.053 4.417 4.470 0.000 0.000 0.231 41 S C 1.938 176.582 174.600 0.074 0.000 0.996 41 S CA 0.699 58.993 58.200 0.156 0.000 0.942 41 S CB -0.144 63.131 63.200 0.125 0.000 0.768 41 S HN 0.372 nan 8.310 nan 0.000 0.520 42 R N 0.279 120.799 120.500 0.035 0.000 2.153 42 R HA 0.192 4.532 4.340 0.000 0.000 0.218 42 R C 1.723 178.004 176.300 -0.032 0.000 1.072 42 R CA 0.746 56.847 56.100 0.002 0.000 0.990 42 R CB -0.187 30.109 30.300 -0.008 0.000 0.889 42 R HN 0.417 nan 8.270 nan 0.000 0.452 43 I N -0.486 120.049 120.570 -0.058 0.000 2.364 43 I HA -0.060 4.110 4.170 0.000 0.000 0.241 43 I C 0.130 176.024 176.117 -0.372 0.000 1.082 43 I CA 0.598 61.744 61.300 -0.257 0.000 1.401 43 I CB 0.153 37.919 38.000 -0.389 0.000 1.126 43 I HN -0.110 nan 8.210 nan 0.000 0.429 44 F N 2.325 122.287 119.950 0.021 0.000 2.371 44 F HA 0.225 4.752 4.527 0.000 0.000 0.363 44 F C 0.719 176.526 175.800 0.012 0.000 1.122 44 F CA -0.824 57.186 58.000 0.018 0.000 1.129 44 F CB -0.151 38.841 39.000 -0.014 0.000 1.173 44 F HN 0.016 nan 8.300 nan 0.000 0.489 45 N N 5.893 124.690 118.700 0.160 0.000 2.315 45 N HA -0.066 4.674 4.740 0.000 0.000 0.270 45 N C -1.721 173.829 175.510 0.066 0.000 1.329 45 N CA -0.701 52.397 53.050 0.081 0.000 0.860 45 N CB 1.083 39.584 38.487 0.023 0.000 1.095 45 N HN 0.233 nan 8.380 nan 0.000 0.487 46 P HA -0.147 nan 4.420 nan 0.000 0.218 46 P C 1.039 178.318 177.300 -0.035 0.000 1.148 46 P CA 1.311 64.392 63.100 -0.030 0.000 0.822 46 P CB 0.295 31.988 31.700 -0.011 0.000 0.784 47 K N -0.505 119.890 120.400 -0.007 0.000 2.026 47 K HA -0.077 4.243 4.320 0.000 0.000 0.208 47 K C 2.011 178.617 176.600 0.011 0.000 1.048 47 K CA 2.266 58.553 56.287 0.000 0.000 0.929 47 K CB -1.707 30.799 32.500 0.010 0.000 0.713 47 K HN 0.341 nan 8.250 nan 0.000 0.439 48 T N -3.399 111.181 114.554 0.043 0.000 3.014 48 T HA 0.224 4.574 4.350 0.000 0.000 0.250 48 T C 1.350 176.076 174.700 0.044 0.000 1.060 48 T CA 0.686 62.829 62.100 0.071 0.000 1.040 48 T CB 0.271 69.250 68.868 0.185 0.000 0.971 48 T HN 0.343 nan 8.240 nan 0.000 0.497 49 G N 1.443 110.266 108.800 0.038 0.000 2.179 49 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 49 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 49 G C -0.151 174.817 174.900 0.113 0.000 1.010 49 G CA 0.569 45.673 45.100 0.008 0.000 0.736 49 G HN 0.741 nan 8.290 nan 0.000 0.513 50 K N -1.155 119.370 120.400 0.209 0.000 2.480 50 K HA 0.785 5.106 4.320 0.000 0.000 0.258 50 K C -0.670 176.053 176.600 0.205 0.000 0.990 50 K CA -0.553 55.848 56.287 0.190 0.000 0.857 50 K CB 2.292 34.756 32.500 -0.061 0.000 1.384 50 K HN 0.104 nan 8.250 nan 0.000 0.446 51 T N 0.255 114.832 114.554 0.038 0.000 2.909 51 T HA 0.473 4.823 4.350 0.000 0.000 0.299 51 T C -1.678 172.963 174.700 -0.097 0.000 1.073 51 T CA -0.605 61.461 62.100 -0.058 0.000 0.999 51 T CB 1.305 69.962 68.868 -0.352 0.000 1.098 51 T HN 0.191 nan 8.240 nan 0.000 0.477 52 V N 5.571 125.479 119.914 -0.010 0.000 2.357 52 V HA 0.561 4.681 4.120 0.000 0.000 0.284 52 V C -0.050 176.058 176.094 0.023 0.000 1.018 52 V CA -0.705 61.594 62.300 -0.000 0.000 0.841 52 V CB 1.299 33.157 31.823 0.059 0.000 0.991 52 V HN 0.908 nan 8.190 nan 0.000 0.437 53 M N 5.762 125.371 119.600 0.013 0.000 2.311 53 M HA 0.613 5.093 4.480 0.000 0.000 0.325 53 M C -1.534 174.831 176.300 0.109 0.000 1.061 53 M CA -0.950 54.370 55.300 0.032 0.000 0.957 53 M CB 1.720 34.306 32.600 -0.023 0.000 1.646 53 M HN 0.580 nan 8.290 nan 0.000 0.434 54 L N 5.359 126.693 121.223 0.185 0.000 2.259 54 L HA 0.667 5.007 4.340 0.000 0.000 0.288 54 L C -0.766 176.352 176.870 0.414 0.000 1.051 54 L CA 0.079 55.108 54.840 0.315 0.000 0.824 54 L CB 0.728 43.017 42.059 0.383 0.000 1.206 54 L HN 0.759 nan 8.230 nan 0.000 0.429 55 A N 5.402 128.459 122.820 0.395 0.000 2.290 55 A HA 0.626 4.946 4.320 0.000 0.000 0.310 55 A C -0.437 177.557 177.584 0.684 0.000 1.202 55 A CA -0.411 51.837 52.037 0.351 0.000 0.837 55 A CB -0.139 18.989 19.000 0.214 0.000 1.139 55 A HN 0.812 nan 8.150 nan 0.000 0.509 56 F N 1.000 121.152 119.950 0.336 0.000 2.605 56 F HA 0.277 4.804 4.527 -0.000 0.000 0.391 56 F C 0.288 176.267 175.800 0.298 0.000 1.429 56 F CA -0.813 57.401 58.000 0.356 0.000 1.138 56 F CB 0.387 39.455 39.000 0.114 0.000 1.198 56 F HN 0.423 nan 8.300 nan 0.000 0.516 57 D N -0.844 119.656 120.400 0.167 0.000 2.339 57 D HA -0.103 4.537 4.640 0.000 0.000 0.217 57 D C 1.344 177.824 176.300 0.299 0.000 1.050 57 D CA 0.272 54.355 54.000 0.139 0.000 0.856 57 D CB -0.784 40.049 40.800 0.055 0.000 0.922 57 D HN 0.547 nan 8.370 nan 0.000 0.518 58 H N 1.097 120.279 119.070 0.187 0.000 2.437 58 H HA -0.122 4.434 4.556 0.000 0.000 0.296 58 H C 2.123 177.337 175.328 -0.190 0.000 1.121 58 H CA 1.406 57.476 56.048 0.036 0.000 1.255 58 H CB -0.322 29.470 29.762 0.051 0.000 1.366 58 H HN 0.376 nan 8.280 nan 0.000 0.512 59 G N 1.117 109.970 108.800 0.087 0.000 2.498 59 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 59 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 59 G C 1.515 176.423 174.900 0.013 0.000 1.119 59 G CA 0.751 45.852 45.100 0.000 0.000 0.766 59 G HN 0.658 nan 8.290 nan 0.000 0.552 60 Y N 0.755 121.102 120.300 0.078 0.000 2.274 60 Y HA 0.063 4.613 4.550 0.000 0.000 0.290 60 Y C 1.821 177.860 175.900 0.232 0.000 1.145 60 Y CA 1.020 59.209 58.100 0.148 0.000 1.203 60 Y CB -0.557 38.005 38.460 0.171 0.000 0.984 60 Y HN 0.277 nan 8.280 nan 0.000 0.533 61 F N -1.331 118.367 119.950 -0.420 0.000 2.746 61 F HA 0.465 4.992 4.527 0.000 0.000 0.320 61 F C 1.141 176.858 175.800 -0.139 0.000 1.097 61 F CA -0.450 57.397 58.000 -0.256 0.000 1.195 61 F CB -0.044 38.726 39.000 -0.383 0.000 1.056 61 F HN -0.017 nan 8.300 nan 0.000 0.562 62 Q N 1.166 120.597 119.800 -0.614 0.000 2.245 62 Q HA 0.394 4.734 4.340 0.000 0.000 0.236 62 Q C 1.209 177.082 176.000 -0.210 0.000 0.842 62 Q CA 0.201 55.711 55.803 -0.488 0.000 0.945 62 Q CB 1.418 29.764 28.738 -0.655 0.000 1.122 62 Q HN 0.573 nan 8.270 nan 0.000 0.506 63 G N 2.378 111.096 108.800 -0.137 0.000 2.601 63 G HA2 -0.240 3.721 3.960 0.000 0.000 0.252 63 G HA3 -0.240 3.721 3.960 0.000 0.000 0.252 63 G C -2.588 172.273 174.900 -0.064 0.000 1.294 63 G CA -0.733 44.329 45.100 -0.064 0.000 0.912 63 G HN 0.117 nan 8.290 nan 0.000 0.574 64 P HA 0.397 nan 4.420 nan 0.000 0.273 64 P C 0.093 177.362 177.300 -0.051 0.000 1.428 64 P CA 0.329 63.403 63.100 -0.042 0.000 0.995 64 P CB 0.950 32.633 31.700 -0.029 0.000 1.286 65 T N 2.310 116.826 114.554 -0.065 0.000 2.899 65 T HA 0.206 4.556 4.350 0.000 0.000 0.284 65 T C 0.126 174.802 174.700 -0.039 0.000 1.004 65 T CA -0.206 61.862 62.100 -0.054 0.000 1.043 65 T CB 0.091 68.924 68.868 -0.059 0.000 1.013 65 T HN 0.166 nan 8.240 nan 0.000 0.518 66 T N 3.195 117.750 114.554 0.002 0.000 2.792 66 T HA 0.391 4.741 4.350 0.000 0.000 0.286 66 T C 1.398 176.149 174.700 0.085 0.000 0.970 66 T CA 0.931 63.049 62.100 0.029 0.000 1.187 66 T CB -0.209 68.684 68.868 0.042 0.000 0.915 66 T HN 1.058 nan 8.240 nan 0.000 0.529 67 G N 2.837 111.654 108.800 0.029 0.000 2.259 67 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 67 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 67 G C 0.602 175.358 174.900 -0.240 0.000 1.001 67 G CA -0.116 45.008 45.100 0.041 0.000 0.627 67 G HN 0.646 nan 8.290 nan 0.000 0.501 68 L N 0.778 121.828 121.223 -0.289 0.000 2.857 68 L HA 0.335 4.675 4.340 0.000 0.000 0.249 68 L C 1.980 178.759 176.870 -0.152 0.000 1.172 68 L CA 0.232 54.880 54.840 -0.321 0.000 0.980 68 L CB 0.397 42.237 42.059 -0.365 0.000 1.299 68 L HN 0.145 nan 8.230 nan 0.000 0.535 69 E N 0.748 120.884 120.200 -0.107 0.000 2.118 69 E HA -0.099 4.251 4.350 0.000 0.000 0.195 69 E C 0.468 177.033 176.600 -0.057 0.000 0.992 69 E CA 1.037 57.399 56.400 -0.064 0.000 0.804 69 E CB 0.097 29.768 29.700 -0.047 0.000 0.741 69 E HN 0.112 nan 8.360 nan 0.000 0.458 70 R N 0.582 121.036 120.500 -0.076 0.000 2.629 70 R HA 0.198 4.538 4.340 0.000 0.000 0.275 70 R C 0.322 176.565 176.300 -0.096 0.000 1.719 70 R CA -0.195 55.866 56.100 -0.065 0.000 1.472 70 R CB 0.441 30.707 30.300 -0.056 0.000 1.237 70 R HN 0.087 nan 8.270 nan 0.000 0.589 71 I N 1.231 121.752 120.570 -0.082 0.000 2.264 71 I HA -0.286 3.884 4.170 0.000 0.000 0.248 71 I C 1.814 177.861 176.117 -0.117 0.000 1.111 71 I CA 1.593 62.824 61.300 -0.117 0.000 1.382 71 I CB -0.500 37.504 38.000 0.006 0.000 1.060 71 I HN 0.430 nan 8.210 nan 0.000 0.418 72 D N 0.644 121.014 120.400 -0.051 0.000 2.264 72 D HA -0.166 4.474 4.640 0.000 0.000 0.208 72 D C 1.959 178.208 176.300 -0.085 0.000 0.966 72 D CA 1.198 55.176 54.000 -0.037 0.000 0.864 72 D CB -0.195 40.604 40.800 -0.002 0.000 0.933 72 D HN 0.404 nan 8.370 nan 0.000 0.499 73 I N -0.651 119.857 120.570 -0.102 0.000 3.366 73 I HA 0.015 4.185 4.170 0.000 0.000 0.267 73 I C 1.966 178.001 176.117 -0.137 0.000 1.149 73 I CA 0.023 61.262 61.300 -0.101 0.000 1.436 73 I CB 0.001 37.959 38.000 -0.069 0.000 1.379 73 I HN -0.144 nan 8.210 nan 0.000 0.460 74 N N 0.805 119.416 118.700 -0.147 0.000 2.207 74 N HA -0.011 4.729 4.740 0.000 0.000 0.182 74 N C 1.603 176.984 175.510 -0.216 0.000 1.020 74 N CA 1.294 54.255 53.050 -0.150 0.000 0.858 74 N CB 0.313 38.721 38.487 -0.132 0.000 0.991 74 N HN 0.106 nan 8.380 nan 0.000 0.427 75 I N -0.120 120.252 120.570 -0.331 0.000 3.081 75 I HA 0.209 4.379 4.170 0.000 0.000 0.274 75 I C 2.087 177.675 176.117 -0.882 0.000 1.178 75 I CA 0.379 61.381 61.300 -0.497 0.000 1.460 75 I CB -1.507 36.132 38.000 -0.602 0.000 1.137 75 I HN 0.025 nan 8.210 nan 0.000 0.443 76 A N 2.403 124.684 122.820 -0.898 0.000 1.927 76 A HA -0.157 4.163 4.320 0.000 0.000 0.220 76 A C -0.109 176.969 177.584 -0.844 0.000 1.185 76 A CA 2.052 53.360 52.037 -1.216 0.000 0.639 76 A CB -2.078 16.657 19.000 -0.442 0.000 0.820 76 A HN 0.296 nan 8.150 nan 0.000 0.451 77 P HA -0.014 nan 4.420 nan 0.000 0.230 77 P C 1.027 178.259 177.300 -0.114 0.000 1.158 77 P CA 0.592 63.570 63.100 -0.203 0.000 0.769 77 P CB -0.058 31.576 31.700 -0.109 0.000 0.807 78 L N -3.237 117.850 121.223 -0.226 0.000 2.341 78 L HA 0.006 4.346 4.340 0.000 0.000 0.214 78 L C 1.903 178.839 176.870 0.110 0.000 1.115 78 L CA 0.465 55.309 54.840 0.007 0.000 0.820 78 L CB -0.845 41.202 42.059 -0.021 0.000 0.944 78 L HN -0.098 nan 8.230 nan 0.000 0.452 79 F N 1.737 121.698 119.950 0.018 0.000 2.065 79 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 79 F C 2.662 178.459 175.800 -0.005 0.000 1.112 79 F CA 1.643 59.654 58.000 0.019 0.000 1.212 79 F CB -1.137 37.867 39.000 0.007 0.000 0.975 79 F HN 0.321 nan 8.300 nan 0.000 0.476 80 E N -0.689 119.562 120.200 0.086 0.000 2.333 80 E HA -0.225 4.125 4.350 0.000 0.000 0.198 80 E C 1.359 177.848 176.600 -0.187 0.000 1.007 80 E CA 1.639 57.979 56.400 -0.100 0.000 0.845 80 E CB -0.691 28.869 29.700 -0.235 0.000 0.766 80 E HN 0.523 nan 8.360 nan 0.000 0.507 81 H N 0.371 119.504 119.070 0.105 0.000 2.539 81 H HA 0.388 4.944 4.556 0.000 0.000 0.269 81 H C 0.508 175.899 175.328 0.106 0.000 0.980 81 H CA 0.537 56.640 56.048 0.092 0.000 1.152 81 H CB 0.385 30.194 29.762 0.079 0.000 1.407 81 H HN 0.239 nan 8.280 nan 0.000 0.564 82 A N 0.571 123.512 122.820 0.201 0.000 2.294 82 A HA 0.237 4.557 4.320 0.000 0.000 0.330 82 A C 0.539 178.193 177.584 0.116 0.000 1.133 82 A CA -0.587 51.555 52.037 0.174 0.000 0.836 82 A CB 1.141 20.266 19.000 0.209 0.000 1.190 82 A HN -0.009 nan 8.150 nan 0.000 0.492 83 D N -0.595 119.863 120.400 0.096 0.000 2.137 83 D HA 0.084 4.724 4.640 0.000 0.000 0.202 83 D C 0.515 176.825 176.300 0.018 0.000 0.970 83 D CA 2.004 56.035 54.000 0.052 0.000 0.837 83 D CB 0.328 41.163 40.800 0.059 0.000 0.981 83 D HN 0.426 nan 8.370 nan 0.000 0.475 84 V N 0.167 120.092 119.914 0.018 0.000 3.012 84 V HA 0.389 4.509 4.120 0.000 0.000 0.307 84 V C -1.679 174.438 176.094 0.037 0.000 1.166 84 V CA -0.905 61.389 62.300 -0.010 0.000 0.974 84 V CB 2.055 33.831 31.823 -0.080 0.000 1.040 84 V HN -0.095 nan 8.190 nan 0.000 0.428 85 L N 5.869 127.105 121.223 0.022 0.000 2.325 85 L HA 0.647 4.987 4.340 0.000 0.000 0.279 85 L C -0.208 176.618 176.870 -0.073 0.000 1.054 85 L CA -0.495 54.385 54.840 0.067 0.000 0.804 85 L CB 1.688 43.764 42.059 0.028 0.000 1.200 85 L HN 0.814 nan 8.230 nan 0.000 0.436 86 M N 4.911 124.422 119.600 -0.148 0.000 2.190 86 M HA 0.608 5.088 4.480 0.000 0.000 0.312 86 M C -0.759 175.208 176.300 -0.554 0.000 0.990 86 M CA -0.135 55.011 55.300 -0.257 0.000 0.927 86 M CB 1.243 33.766 32.600 -0.128 0.000 1.571 86 M HN 0.914 nan 8.290 nan 0.000 0.427 87 C N 0.264 119.286 119.300 -0.464 0.000 3.253 87 C HA 0.858 5.318 4.460 0.000 0.000 0.362 87 C C 0.124 174.974 174.990 -0.233 0.000 1.487 87 C CA -0.182 58.544 59.018 -0.487 0.000 1.179 87 C CB 1.190 28.428 27.740 -0.837 0.000 1.660 87 C HN 0.975 nan 8.230 nan 0.000 0.438 88 T N -1.234 113.237 114.554 -0.139 0.000 2.899 88 T HA 0.454 4.804 4.350 0.000 0.000 0.284 88 T C 1.117 175.782 174.700 -0.057 0.000 1.004 88 T CA 0.066 62.121 62.100 -0.075 0.000 1.043 88 T CB 0.963 69.830 68.868 -0.001 0.000 1.013 88 T HN 1.167 nan 8.240 nan 0.000 0.518 89 R N 0.812 121.284 120.500 -0.046 0.000 2.152 89 R HA 0.047 4.387 4.340 0.000 0.000 0.232 89 R C 2.179 178.476 176.300 -0.005 0.000 1.117 89 R CA 1.357 57.439 56.100 -0.030 0.000 0.981 89 R CB -1.187 29.096 30.300 -0.029 0.000 0.870 89 R HN 0.715 nan 8.270 nan 0.000 0.451 90 G N 1.991 110.797 108.800 0.009 0.000 2.414 90 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 90 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 90 G C 1.453 176.379 174.900 0.042 0.000 1.188 90 G CA 0.603 45.720 45.100 0.028 0.000 0.783 90 G HN 0.148 nan 8.290 nan 0.000 0.537 91 I N 0.460 121.063 120.570 0.056 0.000 2.315 91 I HA -0.043 4.127 4.170 0.000 0.000 0.248 91 I C 2.645 178.817 176.117 0.092 0.000 1.117 91 I CA 0.612 61.971 61.300 0.097 0.000 1.404 91 I CB -0.990 37.099 38.000 0.148 0.000 1.071 91 I HN 0.127 nan 8.210 nan 0.000 0.419 92 L N 1.096 122.343 121.223 0.039 0.000 1.970 92 L HA -0.179 4.162 4.340 0.000 0.000 0.212 92 L C 2.744 179.627 176.870 0.021 0.000 1.071 92 L CA 1.891 56.739 54.840 0.014 0.000 0.751 92 L CB -0.589 41.450 42.059 -0.033 0.000 0.889 92 L HN 0.084 nan 8.230 nan 0.000 0.432 93 R N -0.898 119.612 120.500 0.016 0.000 2.115 93 R HA -0.105 4.235 4.340 0.000 0.000 0.230 93 R C 2.343 178.660 176.300 0.030 0.000 1.111 93 R CA 1.467 57.577 56.100 0.017 0.000 0.976 93 R CB -0.322 29.985 30.300 0.012 0.000 0.870 93 R HN 0.668 nan 8.270 nan 0.000 0.445 94 S N -0.476 115.249 115.700 0.042 0.000 2.421 94 S HA -0.039 4.431 4.470 0.000 0.000 0.224 94 S C 1.801 176.436 174.600 0.059 0.000 1.035 94 S CA 0.758 58.985 58.200 0.045 0.000 0.953 94 S CB 0.291 63.518 63.200 0.045 0.000 0.810 94 S HN 0.221 nan 8.310 nan 0.000 0.497 95 V N -1.929 118.037 119.914 0.086 0.000 3.411 95 V HA 0.534 4.654 4.120 0.000 0.000 0.287 95 V C -0.024 176.172 176.094 0.170 0.000 1.543 95 V CA -0.474 61.894 62.300 0.112 0.000 1.028 95 V CB 0.274 32.164 31.823 0.113 0.000 0.840 95 V HN 0.222 nan 8.190 nan 0.000 0.435 96 V N 3.946 123.945 119.914 0.143 0.000 2.368 96 V HA 0.414 4.534 4.120 0.000 0.000 0.266 96 V C -2.238 173.888 176.094 0.053 0.000 1.045 96 V CA -1.398 60.960 62.300 0.096 0.000 0.899 96 V CB 0.688 32.471 31.823 -0.067 0.000 1.006 96 V HN 0.355 nan 8.190 nan 0.000 0.470 97 P HA 0.137 nan 4.420 nan 0.000 0.267 97 P C -1.796 175.517 177.300 0.022 0.000 1.209 97 P CA -1.198 61.942 63.100 0.067 0.000 0.763 97 P CB 0.283 32.041 31.700 0.097 0.000 0.816 98 P HA -0.195 nan 4.420 nan 0.000 0.219 98 P C 1.003 178.303 177.300 0.000 0.000 1.146 98 P CA 1.273 64.370 63.100 -0.005 0.000 0.808 98 P CB -0.225 31.475 31.700 -0.000 0.000 0.779 99 A N -0.286 122.543 122.820 0.015 0.000 2.178 99 A HA -0.113 4.207 4.320 0.000 0.000 0.218 99 A C 2.154 179.751 177.584 0.022 0.000 1.157 99 A CA 1.722 53.770 52.037 0.018 0.000 0.689 99 A CB -1.738 17.277 19.000 0.025 0.000 0.787 99 A HN 0.183 nan 8.150 nan 0.000 0.465 100 T N 0.325 114.894 114.554 0.023 0.000 2.778 100 T HA -0.186 4.164 4.350 0.000 0.000 0.269 100 T C 1.079 175.784 174.700 0.009 0.000 1.050 100 T CA 1.403 63.523 62.100 0.032 0.000 1.137 100 T CB -0.432 68.424 68.868 -0.019 0.000 0.860 100 T HN 0.725 nan 8.240 nan 0.000 0.468 101 N N 0.896 119.590 118.700 -0.009 0.000 2.727 101 N HA -0.163 4.577 4.740 0.000 0.000 0.251 101 N C -0.741 174.763 175.510 -0.010 0.000 1.040 101 N CA 0.410 53.456 53.050 -0.007 0.000 0.712 101 N CB -0.722 37.766 38.487 0.003 0.000 0.912 101 N HN 0.228 nan 8.380 nan 0.000 0.545 102 R N 0.363 120.846 120.500 -0.027 0.000 2.621 102 R HA 0.614 4.954 4.340 0.000 0.000 0.284 102 R C -2.425 173.850 176.300 -0.041 0.000 0.998 102 R CA -1.864 54.221 56.100 -0.026 0.000 0.895 102 R CB 1.046 31.332 30.300 -0.024 0.000 1.195 102 R HN 0.029 nan 8.270 nan 0.000 0.450 103 P HA 0.025 nan 4.420 nan 0.000 0.266 103 P C -0.878 176.386 177.300 -0.060 0.000 1.195 103 P CA -0.254 62.820 63.100 -0.043 0.000 0.768 103 P CB 0.553 32.225 31.700 -0.046 0.000 0.838 104 V N 1.141 121.015 119.914 -0.067 0.000 2.680 104 V HA 0.577 4.697 4.120 0.000 0.000 0.309 104 V C -0.627 175.415 176.094 -0.086 0.000 1.052 104 V CA -0.893 61.355 62.300 -0.087 0.000 0.908 104 V CB 2.258 34.019 31.823 -0.104 0.000 1.001 104 V HN 0.165 nan 8.190 nan 0.000 0.431 105 V N 6.149 126.002 119.914 -0.102 0.000 2.347 105 V HA 0.425 4.545 4.120 0.000 0.000 0.280 105 V C 0.146 176.169 176.094 -0.119 0.000 1.021 105 V CA -0.413 61.829 62.300 -0.098 0.000 0.847 105 V CB 1.226 32.991 31.823 -0.095 0.000 0.990 105 V HN 0.828 nan 8.190 nan 0.000 0.444 106 L N 4.853 126.013 121.223 -0.106 0.000 2.305 106 L HA 0.481 4.821 4.340 0.000 0.000 0.281 106 L C 0.659 177.450 176.870 -0.133 0.000 1.085 106 L CA -0.582 54.186 54.840 -0.119 0.000 0.813 106 L CB 0.896 42.898 42.059 -0.095 0.000 1.157 106 L HN 0.596 nan 8.230 nan 0.000 0.436 107 R N 3.515 123.918 120.500 -0.162 0.000 2.404 107 R HA 0.169 4.509 4.340 0.000 0.000 0.315 107 R C 0.148 176.322 176.300 -0.210 0.000 1.032 107 R CA 0.509 56.480 56.100 -0.215 0.000 0.992 107 R CB 0.650 30.788 30.300 -0.271 0.000 0.959 107 R HN 0.684 nan 8.270 nan 0.000 0.428 108 A N 3.282 125.984 122.820 -0.197 0.000 2.564 108 A HA 0.264 4.584 4.320 0.000 0.000 0.279 108 A C -0.352 177.141 177.584 -0.152 0.000 1.232 108 A CA 0.161 52.110 52.037 -0.147 0.000 0.950 108 A CB -0.066 18.873 19.000 -0.101 0.000 1.138 108 A HN 0.777 nan 8.150 nan 0.000 0.526 109 S N -1.835 113.724 115.700 -0.235 0.000 2.634 109 S HA 0.946 5.416 4.470 0.000 0.000 0.296 109 S C 0.048 174.497 174.600 -0.252 0.000 1.104 109 S CA -0.170 57.922 58.200 -0.182 0.000 0.920 109 S CB 1.920 65.050 63.200 -0.117 0.000 1.111 109 S HN 1.536 nan 8.310 nan 0.000 0.493 110 G N -0.660 108.114 108.800 -0.042 0.000 2.360 110 G HA2 0.606 4.566 3.960 0.000 0.000 0.276 110 G HA3 0.606 4.566 3.960 0.000 0.000 0.276 110 G C 0.028 175.000 174.900 0.119 0.000 1.256 110 G CA 0.261 45.442 45.100 0.135 0.000 0.890 110 G HN 2.123 nan 8.290 nan 0.000 0.486 111 A N -0.986 121.917 122.820 0.138 0.000 2.952 111 A HA -0.107 4.213 4.320 0.000 0.000 0.252 111 A C 0.531 178.144 177.584 0.048 0.000 1.323 111 A CA 2.015 54.096 52.037 0.072 0.000 0.957 111 A CB -2.523 16.489 19.000 0.020 0.000 1.130 111 A HN 2.452 nan 8.150 nan 0.000 0.799 112 N N 0.032 118.790 118.700 0.095 0.000 2.518 112 N HA 0.819 5.559 4.740 0.000 0.000 0.284 112 N C -0.294 175.297 175.510 0.134 0.000 1.230 112 N CA 0.070 53.150 53.050 0.050 0.000 0.941 112 N CB 1.519 39.987 38.487 -0.031 0.000 1.219 112 N HN 1.311 nan 8.380 nan 0.000 0.560 113 S N -2.004 113.771 115.700 0.126 0.000 2.615 113 S HA 0.321 4.792 4.470 0.000 0.000 0.269 113 S C 0.869 175.592 174.600 0.205 0.000 1.161 113 S CA -0.779 57.541 58.200 0.199 0.000 0.817 113 S CB 0.044 63.314 63.200 0.116 0.000 1.131 113 S HN 0.647 nan 8.310 nan 0.000 0.467 114 I N -0.573 120.128 120.570 0.218 0.000 2.850 114 I HA 0.068 4.238 4.170 0.000 0.000 0.266 114 I C 1.247 177.420 176.117 0.092 0.000 1.257 114 I CA 1.030 62.429 61.300 0.165 0.000 1.465 114 I CB -0.614 37.442 38.000 0.093 0.000 1.091 114 I HN 0.547 nan 8.210 nan 0.000 0.467 115 L N 0.985 122.251 121.223 0.072 0.000 2.591 115 L HA 0.398 4.738 4.340 0.000 0.000 0.228 115 L C 1.084 177.981 176.870 0.044 0.000 1.133 115 L CA 0.059 54.928 54.840 0.049 0.000 0.880 115 L CB -0.443 41.639 42.059 0.038 0.000 1.033 115 L HN 0.455 nan 8.230 nan 0.000 0.450 116 A N -0.434 122.415 122.820 0.049 0.000 2.525 116 A HA 0.494 4.814 4.320 0.000 0.000 0.291 116 A C -0.964 176.638 177.584 0.031 0.000 1.268 116 A CA -0.507 51.552 52.037 0.036 0.000 0.712 116 A CB 0.796 19.812 19.000 0.026 0.000 1.320 116 A HN 0.014 nan 8.150 nan 0.000 0.456 117 E N -0.320 119.899 120.200 0.032 0.000 2.415 117 E HA 0.173 4.523 4.350 0.000 0.000 0.263 117 E C 0.434 177.009 176.600 -0.042 0.000 0.995 117 E CA -0.026 56.394 56.400 0.032 0.000 0.915 117 E CB 0.581 30.365 29.700 0.140 0.000 0.951 117 E HN 0.559 nan 8.360 nan 0.000 0.449 118 L N 3.916 125.084 121.223 -0.092 0.000 2.109 118 L HA -0.081 4.259 4.340 0.000 0.000 0.207 118 L C 1.927 178.514 176.870 -0.471 0.000 1.086 118 L CA 2.113 56.832 54.840 -0.200 0.000 0.760 118 L CB -0.477 41.502 42.059 -0.133 0.000 0.910 118 L HN 0.729 nan 8.230 nan 0.000 0.437 119 S N -1.411 113.930 115.700 -0.597 0.000 2.607 119 S HA -0.038 4.432 4.470 0.000 0.000 0.224 119 S C 1.167 175.526 174.600 -0.402 0.000 0.969 119 S CA 0.122 57.694 58.200 -1.047 0.000 0.927 119 S CB -0.899 61.882 63.200 -0.699 0.000 0.772 119 S HN 0.458 nan 8.310 nan 0.000 0.533 120 N N 2.957 121.468 118.700 -0.314 0.000 2.971 120 N HA 0.152 4.892 4.740 0.000 0.000 0.294 120 N C -0.797 174.542 175.510 -0.285 0.000 1.210 120 N CA 0.153 52.880 53.050 -0.538 0.000 1.157 120 N CB -0.353 37.760 38.487 -0.623 0.000 1.450 120 N HN 0.565 nan 8.380 nan 0.000 0.527 121 E N 0.098 120.206 120.200 -0.153 0.000 2.207 121 E HA 0.684 5.034 4.350 0.000 0.000 0.270 121 E C -0.917 175.666 176.600 -0.030 0.000 0.927 121 E CA -0.983 55.403 56.400 -0.022 0.000 0.799 121 E CB 1.631 31.404 29.700 0.121 0.000 1.172 121 E HN 0.449 nan 8.360 nan 0.000 0.404 122 A N 1.811 124.619 122.820 -0.020 0.000 2.350 122 A HA 0.523 4.843 4.320 0.000 0.000 0.318 122 A C -0.566 177.006 177.584 -0.021 0.000 1.132 122 A CA -0.683 51.340 52.037 -0.022 0.000 0.811 122 A CB 1.056 20.039 19.000 -0.028 0.000 1.313 122 A HN 0.402 nan 8.150 nan 0.000 0.454 123 V N 0.865 120.764 119.914 -0.025 0.000 2.540 123 V HA 0.263 4.383 4.120 0.000 0.000 0.297 123 V C 1.248 177.320 176.094 -0.036 0.000 1.024 123 V CA 1.162 63.440 62.300 -0.036 0.000 1.105 123 V CB 0.751 32.555 31.823 -0.032 0.000 0.938 123 V HN 1.134 nan 8.190 nan 0.000 0.482 124 A N 5.815 128.604 122.820 -0.052 0.000 2.430 124 A HA 0.623 4.943 4.320 0.000 0.000 0.243 124 A C 0.006 177.565 177.584 -0.042 0.000 1.254 124 A CA 0.078 52.089 52.037 -0.044 0.000 0.914 124 A CB -0.061 18.902 19.000 -0.060 0.000 0.998 124 A HN 1.013 nan 8.150 nan 0.000 0.515 125 L N -3.139 118.058 121.223 -0.044 0.000 2.591 125 L HA 0.640 4.980 4.340 0.000 0.000 0.257 125 L C -0.456 176.395 176.870 -0.032 0.000 0.935 125 L CA -0.908 53.911 54.840 -0.036 0.000 0.873 125 L CB 0.686 42.719 42.059 -0.044 0.000 1.397 125 L HN 0.108 nan 8.230 nan 0.000 0.414 126 S N 1.720 117.405 115.700 -0.024 0.000 2.580 126 S HA 0.381 4.851 4.470 0.000 0.000 0.274 126 S C 1.121 175.708 174.600 -0.022 0.000 1.329 126 S CA -0.180 58.008 58.200 -0.021 0.000 1.036 126 S CB 0.924 64.115 63.200 -0.015 0.000 0.919 126 S HN 0.898 nan 8.310 nan 0.000 0.515 127 M N 1.653 121.240 119.600 -0.021 0.000 2.144 127 M HA -0.126 4.354 4.480 0.000 0.000 0.260 127 M C 1.487 177.778 176.300 -0.016 0.000 1.067 127 M CA 1.925 57.214 55.300 -0.019 0.000 1.095 127 M CB -1.367 31.224 32.600 -0.016 0.000 1.365 127 M HN 0.991 nan 8.290 nan 0.000 0.406 128 D N -0.494 119.898 120.400 -0.013 0.000 2.133 128 D HA -0.248 4.392 4.640 0.000 0.000 0.192 128 D C 1.641 177.934 176.300 -0.012 0.000 1.001 128 D CA 2.035 56.029 54.000 -0.011 0.000 0.844 128 D CB -0.251 40.544 40.800 -0.009 0.000 0.944 128 D HN 0.506 nan 8.370 nan 0.000 0.447 129 D N -1.195 119.196 120.400 -0.015 0.000 2.194 129 D HA 0.082 4.722 4.640 0.000 0.000 0.204 129 D C 1.948 178.236 176.300 -0.020 0.000 0.964 129 D CA 1.139 55.129 54.000 -0.016 0.000 0.846 129 D CB -0.322 40.468 40.800 -0.017 0.000 0.962 129 D HN 0.270 nan 8.370 nan 0.000 0.490 130 A N 0.035 122.840 122.820 -0.024 0.000 1.883 130 A HA -0.156 4.164 4.320 0.000 0.000 0.217 130 A C 2.488 180.059 177.584 -0.021 0.000 1.186 130 A CA 1.659 53.679 52.037 -0.028 0.000 0.624 130 A CB -0.911 18.070 19.000 -0.031 0.000 0.822 130 A HN 0.183 nan 8.150 nan 0.000 0.444 131 V N -0.037 119.868 119.914 -0.015 0.000 2.343 131 V HA -0.268 3.852 4.120 0.000 0.000 0.247 131 V C 2.659 178.748 176.094 -0.008 0.000 1.051 131 V CA 2.337 64.631 62.300 -0.009 0.000 1.036 131 V CB -0.800 31.020 31.823 -0.006 0.000 0.654 131 V HN 0.673 nan 8.190 nan 0.000 0.451 132 R N -0.213 120.281 120.500 -0.010 0.000 2.105 132 R HA -0.120 4.220 4.340 0.000 0.000 0.239 132 R C 1.982 178.275 176.300 -0.011 0.000 1.135 132 R CA 1.525 57.620 56.100 -0.009 0.000 0.967 132 R CB -0.208 30.087 30.300 -0.009 0.000 0.861 132 R HN 0.462 nan 8.270 nan 0.000 0.442 133 L N 0.763 121.977 121.223 -0.016 0.000 2.599 133 L HA 0.042 4.383 4.340 0.000 0.000 0.230 133 L C 0.311 177.169 176.870 -0.021 0.000 1.141 133 L CA 0.016 54.844 54.840 -0.020 0.000 0.877 133 L CB -0.286 41.756 42.059 -0.027 0.000 1.009 133 L HN 0.348 nan 8.230 nan 0.000 0.447 134 N N 0.198 118.889 118.700 -0.015 0.000 2.758 134 N HA -0.175 4.565 4.740 0.000 0.000 0.248 134 N C -0.141 175.358 175.510 -0.018 0.000 1.076 134 N CA 0.651 53.694 53.050 -0.011 0.000 0.696 134 N CB -1.086 37.396 38.487 -0.008 0.000 0.979 134 N HN 0.257 nan 8.380 nan 0.000 0.550 135 S N -0.788 114.897 115.700 -0.024 0.000 2.589 135 S HA 0.155 4.625 4.470 0.000 0.000 0.265 135 S C 1.490 176.075 174.600 -0.025 0.000 1.342 135 S CA -0.125 58.055 58.200 -0.034 0.000 1.005 135 S CB 1.316 64.492 63.200 -0.040 0.000 0.909 135 S HN 0.460 nan 8.310 nan 0.000 0.555 136 C N 0.728 120.008 119.300 -0.032 0.000 2.674 136 C HA 0.644 5.104 4.460 0.000 0.000 0.276 136 C C 1.187 176.165 174.990 -0.020 0.000 1.300 136 C CA 0.332 59.336 59.018 -0.023 0.000 1.732 136 C CB -1.238 26.483 27.740 -0.032 0.000 2.076 136 C HN 0.932 nan 8.230 nan 0.000 0.548 137 A N -0.176 122.625 122.820 -0.032 0.000 2.601 137 A HA 0.673 4.993 4.320 0.000 0.000 0.291 137 A C -1.278 176.280 177.584 -0.044 0.000 1.075 137 A CA -0.145 51.875 52.037 -0.028 0.000 0.671 137 A CB 0.664 19.651 19.000 -0.020 0.000 1.277 137 A HN 0.634 nan 8.150 nan 0.000 0.417 138 V N -2.240 117.648 119.914 -0.043 0.000 2.823 138 V HA 0.999 5.120 4.120 0.000 0.000 0.312 138 V C -0.036 176.020 176.094 -0.063 0.000 1.072 138 V CA -0.271 61.994 62.300 -0.059 0.000 0.937 138 V CB 1.151 32.941 31.823 -0.054 0.000 1.013 138 V HN 2.308 nan 8.190 nan 0.000 0.430 139 A N 2.532 125.301 122.820 -0.085 0.000 2.401 139 A HA 1.083 5.403 4.320 0.000 0.000 0.310 139 A C -0.164 177.354 177.584 -0.110 0.000 1.075 139 A CA -0.209 51.774 52.037 -0.090 0.000 0.746 139 A CB 1.743 20.685 19.000 -0.096 0.000 1.277 139 A HN 2.508 nan 8.150 nan 0.000 0.425 140 A N 1.218 123.981 122.820 -0.096 0.000 2.594 140 A HA 0.688 5.008 4.320 0.000 0.000 0.295 140 A C -1.243 176.283 177.584 -0.097 0.000 1.071 140 A CA -0.639 51.339 52.037 -0.099 0.000 0.685 140 A CB 1.181 20.137 19.000 -0.074 0.000 1.285 140 A HN 0.721 nan 8.150 nan 0.000 0.405 141 Q N 0.585 120.322 119.800 -0.105 0.000 2.288 141 Q HA 0.403 4.743 4.340 0.000 0.000 0.254 141 Q C -0.494 175.376 176.000 -0.217 0.000 0.932 141 Q CA -0.289 55.380 55.803 -0.222 0.000 0.902 141 Q CB 1.964 30.477 28.738 -0.375 0.000 1.203 141 Q HN 0.649 nan 8.270 nan 0.000 0.415 142 V N 3.902 123.670 119.914 -0.243 0.000 2.483 142 V HA 0.321 4.441 4.120 0.000 0.000 0.295 142 V C -1.410 174.554 176.094 -0.215 0.000 1.035 142 V CA -0.455 61.768 62.300 -0.128 0.000 0.896 142 V CB 0.778 32.569 31.823 -0.052 0.000 0.986 142 V HN 0.710 nan 8.190 nan 0.000 0.447 143 Y N 6.636 126.993 120.300 0.096 0.000 2.638 143 Y HA 0.468 5.018 4.550 0.000 0.000 0.367 143 Y C 0.420 176.402 175.900 0.138 0.000 1.001 143 Y CA -1.004 57.175 58.100 0.132 0.000 1.133 143 Y CB 0.416 38.947 38.460 0.117 0.000 1.199 143 Y HN 0.388 nan 8.280 nan 0.000 0.642 144 I N 1.233 121.943 120.570 0.233 0.000 2.775 144 I HA 0.020 4.190 4.170 0.000 0.000 0.290 144 I C 1.453 177.743 176.117 0.288 0.000 1.203 144 I CA 1.057 62.467 61.300 0.183 0.000 1.433 144 I CB -0.038 37.977 38.000 0.024 0.000 1.354 144 I HN 0.834 nan 8.210 nan 0.000 0.579 145 G N 4.464 113.385 108.800 0.201 0.000 2.199 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 145 G C 0.526 175.489 174.900 0.106 0.000 0.982 145 G CA 0.360 45.557 45.100 0.162 0.000 0.632 145 G HN 0.596 nan 8.290 nan 0.000 0.529 146 S N -0.720 115.060 115.700 0.134 0.000 2.707 146 S HA 0.493 4.963 4.470 0.000 0.000 0.276 146 S C 1.233 175.832 174.600 -0.001 0.000 1.179 146 S CA 0.278 58.520 58.200 0.070 0.000 0.992 146 S CB 1.800 65.056 63.200 0.094 0.000 1.030 146 S HN 0.400 nan 8.310 nan 0.000 0.554 147 E N -0.198 119.949 120.200 -0.088 0.000 2.085 147 E HA -0.197 4.153 4.350 0.000 0.000 0.194 147 E C -0.101 176.263 176.600 -0.394 0.000 0.994 147 E CA 1.572 57.808 56.400 -0.274 0.000 0.801 147 E CB -0.065 29.398 29.700 -0.395 0.000 0.743 147 E HN 0.687 nan 8.360 nan 0.000 0.453 148 Y N 0.472 120.767 120.300 -0.009 0.000 2.756 148 Y HA 0.157 4.708 4.550 0.000 0.000 0.300 148 Y C 1.455 177.406 175.900 0.084 0.000 1.113 148 Y CA -0.137 57.977 58.100 0.025 0.000 1.291 148 Y CB 0.049 38.495 38.460 -0.024 0.000 1.175 148 Y HN 0.142 nan 8.280 nan 0.000 0.534 149 E N 0.251 120.562 120.200 0.186 0.000 2.086 149 E HA -0.370 3.980 4.350 0.000 0.000 0.200 149 E C 1.728 178.444 176.600 0.194 0.000 1.012 149 E CA 2.092 58.612 56.400 0.201 0.000 0.812 149 E CB -0.062 29.728 29.700 0.150 0.000 0.743 149 E HN 0.690 nan 8.360 nan 0.000 0.453 150 H N 0.085 119.213 119.070 0.098 0.000 2.290 150 H HA -0.164 4.393 4.556 0.000 0.000 0.298 150 H C 2.201 177.586 175.328 0.095 0.000 1.087 150 H CA 2.430 58.525 56.048 0.079 0.000 1.291 150 H CB -0.296 29.500 29.762 0.057 0.000 1.369 150 H HN 0.120 nan 8.280 nan 0.000 0.492 151 Q N 0.455 120.329 119.800 0.124 0.000 2.112 151 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 151 Q C 2.618 178.633 176.000 0.025 0.000 0.987 151 Q CA 2.363 58.198 55.803 0.052 0.000 0.858 151 Q CB -0.672 28.152 28.738 0.144 0.000 0.905 151 Q HN 0.613 nan 8.270 nan 0.000 0.420 152 S N -0.968 114.795 115.700 0.106 0.000 2.402 152 S HA -0.103 4.367 4.470 0.000 0.000 0.229 152 S C 1.981 176.605 174.600 0.039 0.000 1.021 152 S CA 1.164 59.438 58.200 0.123 0.000 0.974 152 S CB -0.546 62.823 63.200 0.281 0.000 0.800 152 S HN 0.460 nan 8.310 nan 0.000 0.484 153 I N 1.637 122.208 120.570 0.003 0.000 2.286 153 I HA -0.117 4.053 4.170 0.000 0.000 0.245 153 I C 2.679 178.752 176.117 -0.074 0.000 1.104 153 I CA 1.142 62.420 61.300 -0.036 0.000 1.397 153 I CB -0.318 37.660 38.000 -0.038 0.000 1.072 153 I HN 0.244 nan 8.210 nan 0.000 0.417 154 K N 0.835 121.155 120.400 -0.134 0.000 2.113 154 K HA -0.199 4.121 4.320 0.000 0.000 0.208 154 K C 1.876 178.439 176.600 -0.062 0.000 1.047 154 K CA 1.582 57.796 56.287 -0.122 0.000 0.928 154 K CB -0.335 32.066 32.500 -0.166 0.000 0.716 154 K HN 0.310 nan 8.250 nan 0.000 0.446 155 N N 0.989 119.664 118.700 -0.042 0.000 2.104 155 N HA -0.142 4.598 4.740 0.000 0.000 0.190 155 N C 1.702 177.193 175.510 -0.033 0.000 1.024 155 N CA 1.030 54.063 53.050 -0.029 0.000 0.853 155 N CB -0.185 38.295 38.487 -0.012 0.000 1.008 155 N HN 0.112 nan 8.380 nan 0.000 0.424 156 I N 1.199 121.750 120.570 -0.033 0.000 2.202 156 I HA -0.139 4.031 4.170 0.000 0.000 0.242 156 I C 2.235 178.332 176.117 -0.032 0.000 1.091 156 I CA 0.638 61.918 61.300 -0.034 0.000 1.368 156 I CB -0.945 37.036 38.000 -0.033 0.000 1.058 156 I HN 0.062 nan 8.210 nan 0.000 0.410 157 I N 0.456 121.005 120.570 -0.036 0.000 2.151 157 I HA -0.375 3.795 4.170 0.000 0.000 0.243 157 I C 2.747 178.847 176.117 -0.027 0.000 1.080 157 I CA 1.551 62.832 61.300 -0.032 0.000 1.339 157 I CB -0.325 37.653 38.000 -0.038 0.000 1.039 157 I HN 0.356 nan 8.210 nan 0.000 0.409 158 Q N 0.856 120.639 119.800 -0.029 0.000 2.084 158 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 158 Q C 2.381 178.367 176.000 -0.023 0.000 0.978 158 Q CA 1.547 57.335 55.803 -0.024 0.000 0.844 158 Q CB -0.012 28.711 28.738 -0.025 0.000 0.898 158 Q HN 0.507 nan 8.270 nan 0.000 0.426 159 L N -0.262 120.945 121.223 -0.027 0.000 2.027 159 L HA -0.182 4.158 4.340 0.000 0.000 0.206 159 L C 2.448 179.305 176.870 -0.023 0.000 1.074 159 L CA 0.770 55.594 54.840 -0.027 0.000 0.745 159 L CB -0.465 41.573 42.059 -0.034 0.000 0.898 159 L HN 0.125 nan 8.230 nan 0.000 0.433 160 V N -0.110 119.791 119.914 -0.022 0.000 2.255 160 V HA -0.347 3.773 4.120 0.000 0.000 0.247 160 V C 2.187 178.272 176.094 -0.015 0.000 1.051 160 V CA 2.116 64.405 62.300 -0.018 0.000 1.018 160 V CB -0.569 31.243 31.823 -0.018 0.000 0.641 160 V HN 0.430 nan 8.190 nan 0.000 0.445 161 D N 0.269 120.660 120.400 -0.015 0.000 2.133 161 D HA -0.196 4.444 4.640 0.000 0.000 0.192 161 D C 2.139 178.432 176.300 -0.011 0.000 1.001 161 D CA 1.970 55.963 54.000 -0.012 0.000 0.844 161 D CB -0.363 40.430 40.800 -0.012 0.000 0.944 161 D HN 0.470 nan 8.370 nan 0.000 0.447 162 A N 0.035 122.847 122.820 -0.013 0.000 1.970 162 A HA 0.119 4.439 4.320 0.000 0.000 0.216 162 A C 2.321 179.898 177.584 -0.011 0.000 1.170 162 A CA 1.720 53.750 52.037 -0.012 0.000 0.645 162 A CB -0.740 18.251 19.000 -0.014 0.000 0.816 162 A HN 0.301 nan 8.150 nan 0.000 0.447 163 G N -0.972 107.821 108.800 -0.012 0.000 2.422 163 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 163 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 163 G C 1.431 176.327 174.900 -0.007 0.000 1.140 163 G CA 1.050 46.144 45.100 -0.011 0.000 0.775 163 G HN 0.303 nan 8.290 nan 0.000 0.545 164 M N 0.703 120.298 119.600 -0.008 0.000 2.229 164 M HA 0.045 4.525 4.480 0.000 0.000 0.264 164 M C 2.234 178.533 176.300 -0.003 0.000 1.063 164 M CA 0.910 56.206 55.300 -0.006 0.000 1.114 164 M CB -0.696 31.900 32.600 -0.007 0.000 1.387 164 M HN 0.215 nan 8.290 nan 0.000 0.420 165 K N -0.914 119.484 120.400 -0.003 0.000 2.362 165 K HA -0.030 4.290 4.320 0.000 0.000 0.200 165 K C 1.535 178.135 176.600 0.001 0.000 1.046 165 K CA 0.720 57.006 56.287 -0.002 0.000 0.952 165 K CB 0.307 32.805 32.500 -0.003 0.000 0.753 165 K HN 0.166 nan 8.250 nan 0.000 0.466 166 V N -0.962 118.953 119.914 0.002 0.000 3.411 166 V HA 0.127 4.247 4.120 0.000 0.000 0.287 166 V C 0.671 176.772 176.094 0.011 0.000 1.543 166 V CA 0.610 62.913 62.300 0.005 0.000 1.028 166 V CB 1.177 33.000 31.823 0.000 0.000 0.840 166 V HN 0.467 nan 8.190 nan 0.000 0.435 167 G N 1.240 110.046 108.800 0.009 0.000 2.143 167 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 167 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 167 G C -0.011 174.892 174.900 0.006 0.000 0.981 167 G CA 0.507 45.615 45.100 0.013 0.000 0.665 167 G HN 0.426 nan 8.290 nan 0.000 0.528 168 M N 1.964 121.564 119.600 0.001 0.000 2.080 168 M HA 0.597 5.077 4.480 0.000 0.000 0.350 168 M C -2.237 174.060 176.300 -0.005 0.000 1.173 168 M CA -2.696 52.602 55.300 -0.003 0.000 1.052 168 M CB 1.149 33.744 32.600 -0.008 0.000 1.577 168 M HN -0.048 nan 8.290 nan 0.000 0.455 169 P HA 0.219 nan 4.420 nan 0.000 0.272 169 P C -1.072 176.227 177.300 -0.001 0.000 1.223 169 P CA -0.223 62.881 63.100 0.006 0.000 0.784 169 P CB 0.494 32.211 31.700 0.029 0.000 0.923 170 T N 2.636 117.188 114.554 -0.003 0.000 2.823 170 T HA 0.536 4.886 4.350 0.000 0.000 0.279 170 T C -0.171 174.524 174.700 -0.008 0.000 0.998 170 T CA -0.415 61.676 62.100 -0.014 0.000 0.994 170 T CB 0.639 69.495 68.868 -0.021 0.000 0.960 170 T HN 0.354 nan 8.240 nan 0.000 0.448 171 M N 3.447 123.036 119.600 -0.018 0.000 2.149 171 M HA 0.677 5.157 4.480 0.000 0.000 0.342 171 M C -0.562 175.715 176.300 -0.038 0.000 1.068 171 M CA -0.730 54.559 55.300 -0.017 0.000 0.991 171 M CB 0.593 33.183 32.600 -0.017 0.000 1.596 171 M HN 0.690 nan 8.290 nan 0.000 0.439 172 A N 5.052 127.850 122.820 -0.036 0.000 2.301 172 A HA 0.660 4.980 4.320 0.000 0.000 0.298 172 A C -0.929 176.619 177.584 -0.060 0.000 1.185 172 A CA -0.606 51.401 52.037 -0.050 0.000 0.830 172 A CB 0.675 19.649 19.000 -0.043 0.000 1.112 172 A HN 0.671 nan 8.150 nan 0.000 0.508 173 V N 2.706 122.572 119.914 -0.081 0.000 2.384 173 V HA 0.375 4.495 4.120 0.000 0.000 0.287 173 V C 0.642 176.680 176.094 -0.094 0.000 1.020 173 V CA -0.221 62.024 62.300 -0.092 0.000 0.850 173 V CB 1.573 33.338 31.823 -0.096 0.000 0.987 173 V HN 0.998 nan 8.190 nan 0.000 0.436 174 T N 1.761 116.293 114.554 -0.037 0.000 2.848 174 T HA 0.443 4.793 4.350 0.000 0.000 0.283 174 T C 0.562 175.358 174.700 0.160 0.000 0.919 174 T CA -0.139 62.002 62.100 0.068 0.000 1.071 174 T CB 0.291 69.290 68.868 0.218 0.000 0.912 174 T HN 0.861 nan 8.240 nan 0.000 0.570 175 G N 2.510 111.268 108.800 -0.070 0.000 2.476 175 G HA2 0.545 4.505 3.960 0.000 0.000 0.269 175 G HA3 0.545 4.505 3.960 0.000 0.000 0.269 175 G C -0.311 174.725 174.900 0.227 0.000 1.195 175 G CA -0.708 44.367 45.100 -0.042 0.000 0.843 175 G HN 0.777 nan 8.290 nan 0.000 0.545 182 R N 4.384 124.733 120.500 -0.251 0.000 4.231 182 R HA 0.366 4.706 4.340 0.000 0.000 0.250 182 R C -0.321 175.951 176.300 -0.046 0.000 1.600 182 R CA -0.376 55.592 56.100 -0.220 0.000 1.523 182 R CB -0.020 30.281 30.300 0.002 0.000 1.422 182 R HN 0.817 nan 8.270 nan 0.000 0.759 183 D N -1.181 119.149 120.400 -0.116 0.000 2.506 183 D HA -0.034 4.606 4.640 0.000 0.000 0.254 183 D C 0.666 177.043 176.300 0.129 0.000 1.089 183 D CA -0.742 53.282 54.000 0.040 0.000 1.050 183 D CB 0.812 41.618 40.800 0.010 0.000 1.221 183 D HN -0.056 nan 8.370 nan 0.000 0.589 184 Q N 0.326 120.215 119.800 0.148 0.000 2.084 184 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 184 Q C 1.999 178.067 176.000 0.113 0.000 0.978 184 Q CA 1.729 57.633 55.803 0.168 0.000 0.844 184 Q CB -0.099 28.699 28.738 0.100 0.000 0.898 184 Q HN 0.705 nan 8.270 nan 0.000 0.426 185 R N -1.051 119.489 120.500 0.066 0.000 2.120 185 R HA -0.170 4.170 4.340 0.000 0.000 0.234 185 R C 2.211 178.529 176.300 0.030 0.000 1.123 185 R CA 1.474 57.596 56.100 0.038 0.000 0.975 185 R CB -1.078 29.238 30.300 0.028 0.000 0.866 185 R HN 0.284 nan 8.270 nan 0.000 0.446 186 Y N 1.042 121.272 120.300 -0.116 0.000 2.163 186 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 186 Y C 1.587 177.395 175.900 -0.154 0.000 1.136 186 Y CA 1.343 59.324 58.100 -0.199 0.000 1.147 186 Y CB -0.188 38.040 38.460 -0.387 0.000 0.987 186 Y HN -0.076 nan 8.280 nan 0.000 0.509 187 F N -0.439 119.523 119.950 0.021 0.000 2.259 187 F HA -0.107 4.420 4.527 0.000 0.000 0.298 187 F C 2.693 178.414 175.800 -0.132 0.000 1.088 187 F CA 1.380 59.338 58.000 -0.070 0.000 1.358 187 F CB -1.066 37.998 39.000 0.107 0.000 1.040 187 F HN -0.038 nan 8.300 nan 0.000 0.505 188 S N 0.339 116.081 115.700 0.070 0.000 2.370 188 S HA -0.187 4.283 4.470 0.000 0.000 0.226 188 S C 2.080 176.642 174.600 -0.063 0.000 1.033 188 S CA 1.196 59.391 58.200 -0.009 0.000 1.011 188 S CB -0.600 62.593 63.200 -0.011 0.000 0.852 188 S HN 0.291 nan 8.310 nan 0.000 0.457 189 L N 1.751 122.904 121.223 -0.118 0.000 1.976 189 L HA -0.053 4.287 4.340 0.000 0.000 0.209 189 L C 2.350 179.119 176.870 -0.168 0.000 1.071 189 L CA 2.206 56.959 54.840 -0.144 0.000 0.746 189 L CB -1.049 40.907 42.059 -0.172 0.000 0.890 189 L HN 0.243 nan 8.230 nan 0.000 0.432 190 A N -1.300 121.352 122.820 -0.279 0.000 1.898 190 A HA -0.194 4.126 4.320 0.000 0.000 0.216 190 A C 2.327 179.859 177.584 -0.088 0.000 1.181 190 A CA 2.353 54.263 52.037 -0.213 0.000 0.620 190 A CB -1.351 17.469 19.000 -0.301 0.000 0.819 190 A HN 0.651 nan 8.150 nan 0.000 0.442 191 T N -2.085 112.438 114.554 -0.052 0.000 2.812 191 T HA -0.139 4.211 4.350 0.000 0.000 0.264 191 T C 1.988 176.659 174.700 -0.049 0.000 1.042 191 T CA 1.419 63.496 62.100 -0.037 0.000 1.140 191 T CB -0.282 68.566 68.868 -0.034 0.000 0.870 191 T HN 0.353 nan 8.240 nan 0.000 0.445 192 R N 1.462 121.929 120.500 -0.055 0.000 2.081 192 R HA 0.161 4.501 4.340 0.000 0.000 0.235 192 R C 2.337 178.610 176.300 -0.044 0.000 1.131 192 R CA 1.266 57.336 56.100 -0.050 0.000 0.960 192 R CB -1.130 29.141 30.300 -0.049 0.000 0.856 192 R HN 0.574 nan 8.270 nan 0.000 0.436 193 I N 0.324 120.865 120.570 -0.047 0.000 2.127 193 I HA -0.301 3.869 4.170 0.000 0.000 0.241 193 I C 2.308 178.405 176.117 -0.033 0.000 1.075 193 I CA 1.561 62.839 61.300 -0.037 0.000 1.334 193 I CB -0.577 37.401 38.000 -0.036 0.000 1.040 193 I HN 0.328 nan 8.210 nan 0.000 0.405 194 A N 0.711 123.509 122.820 -0.037 0.000 1.908 194 A HA -0.221 4.099 4.320 0.000 0.000 0.218 194 A C 2.515 180.080 177.584 -0.032 0.000 1.181 194 A CA 2.114 54.131 52.037 -0.033 0.000 0.627 194 A CB -0.844 18.134 19.000 -0.036 0.000 0.818 194 A HN 0.481 nan 8.150 nan 0.000 0.445 195 A N -0.665 122.134 122.820 -0.035 0.000 1.930 195 A HA -0.101 4.219 4.320 0.000 0.000 0.217 195 A C 1.964 179.530 177.584 -0.029 0.000 1.175 195 A CA 1.920 53.937 52.037 -0.034 0.000 0.627 195 A CB -0.436 18.539 19.000 -0.040 0.000 0.815 195 A HN 0.575 nan 8.150 nan 0.000 0.443 196 E N -0.780 119.403 120.200 -0.028 0.000 2.106 196 E HA -0.132 4.218 4.350 0.000 0.000 0.192 196 E C 1.810 178.399 176.600 -0.020 0.000 0.984 196 E CA 1.253 57.639 56.400 -0.023 0.000 0.806 196 E CB -0.164 29.523 29.700 -0.023 0.000 0.750 196 E HN 0.395 nan 8.360 nan 0.000 0.458 197 M N -1.022 118.565 119.600 -0.021 0.000 2.549 197 M HA 0.101 4.581 4.480 0.000 0.000 0.260 197 M C 1.447 177.736 176.300 -0.019 0.000 1.076 197 M CA 1.414 56.703 55.300 -0.019 0.000 1.090 197 M CB -0.338 32.248 32.600 -0.022 0.000 1.418 197 M HN 0.373 nan 8.290 nan 0.000 0.486 198 G N -0.664 108.124 108.800 -0.020 0.000 2.192 198 G HA2 -0.084 3.876 3.960 0.000 0.000 0.193 198 G HA3 -0.084 3.876 3.960 0.000 0.000 0.193 198 G C 0.322 175.211 174.900 -0.018 0.000 0.999 198 G CA -0.006 45.083 45.100 -0.019 0.000 0.659 198 G HN 0.782 nan 8.290 nan 0.000 0.503 199 A N -0.091 122.716 122.820 -0.021 0.000 2.546 199 A HA 0.546 4.866 4.320 0.000 0.000 0.243 199 A C 1.248 178.824 177.584 -0.014 0.000 1.063 199 A CA 1.358 53.384 52.037 -0.018 0.000 0.757 199 A CB 0.321 19.307 19.000 -0.023 0.000 0.991 199 A HN 0.429 nan 8.150 nan 0.000 0.503 200 Q N 0.972 120.770 119.800 -0.003 0.000 2.331 200 Q HA 0.270 4.610 4.340 0.000 0.000 0.203 200 Q C -0.192 175.816 176.000 0.013 0.000 0.944 200 Q CA 1.036 56.841 55.803 0.003 0.000 0.892 200 Q CB 0.136 28.884 28.738 0.017 0.000 0.983 200 Q HN 0.783 nan 8.270 nan 0.000 0.482 201 I N 0.501 121.090 120.570 0.031 0.000 2.608 201 I HA 0.336 4.506 4.170 0.000 0.000 0.295 201 I C -0.953 175.177 176.117 0.022 0.000 1.049 201 I CA -0.989 60.347 61.300 0.061 0.000 1.063 201 I CB 2.152 40.238 38.000 0.143 0.000 1.248 201 I HN -0.103 nan 8.210 nan 0.000 0.424 202 I N 4.987 125.565 120.570 0.013 0.000 2.433 202 I HA 0.381 4.551 4.170 0.000 0.000 0.292 202 I C -0.269 175.838 176.117 -0.015 0.000 1.001 202 I CA -0.653 60.638 61.300 -0.015 0.000 1.119 202 I CB 1.740 39.720 38.000 -0.033 0.000 1.289 202 I HN 0.566 nan 8.210 nan 0.000 0.438 203 K N 4.312 124.684 120.400 -0.046 0.000 2.274 203 K HA 0.607 4.927 4.320 0.000 0.000 0.262 203 K C -0.737 175.773 176.600 -0.150 0.000 0.961 203 K CA -0.053 56.183 56.287 -0.086 0.000 0.833 203 K CB 1.906 34.346 32.500 -0.100 0.000 1.102 203 K HN 0.790 nan 8.250 nan 0.000 0.436 204 T N 1.939 116.375 114.554 -0.197 0.000 2.626 204 T HA 0.457 4.807 4.350 0.000 0.000 0.279 204 T C -1.592 172.824 174.700 -0.473 0.000 0.983 204 T CA -0.468 61.445 62.100 -0.311 0.000 1.059 204 T CB 0.387 69.126 68.868 -0.215 0.000 1.396 204 T HN 0.393 nan 8.240 nan 0.000 0.519 205 Y N 0.283 120.331 120.300 -0.420 0.000 2.457 205 Y HA 0.568 5.118 4.550 0.000 0.000 0.333 205 Y C -0.243 175.551 175.900 -0.177 0.000 1.119 205 Y CA -0.746 57.192 58.100 -0.270 0.000 1.143 205 Y CB 0.894 39.189 38.460 -0.275 0.000 1.230 205 Y HN 0.615 nan 8.280 nan 0.000 0.469 206 Y N 1.395 121.659 120.300 -0.061 0.000 2.397 206 Y HA 0.454 5.004 4.550 0.000 0.000 0.335 206 Y C -0.750 175.135 175.900 -0.026 0.000 1.213 206 Y CA -0.324 57.609 58.100 -0.279 0.000 1.391 206 Y CB 0.535 38.754 38.460 -0.402 0.000 1.293 206 Y HN 0.337 nan 8.280 nan 0.000 0.557 207 V N 6.163 125.506 119.914 -0.951 0.000 2.709 207 V HA 0.168 4.288 4.120 0.000 0.000 0.308 207 V C 0.475 176.117 176.094 -0.753 0.000 1.062 207 V CA -0.847 61.164 62.300 -0.482 0.000 0.901 207 V CB 1.879 33.708 31.823 0.010 0.000 1.003 207 V HN 0.854 nan 8.190 nan 0.000 0.425 208 E N 2.669 122.707 120.200 -0.271 0.000 2.097 208 E HA -0.180 4.170 4.350 0.000 0.000 0.196 208 E C 0.486 177.059 176.600 -0.045 0.000 1.000 208 E CA 1.406 57.761 56.400 -0.076 0.000 0.804 208 E CB -0.037 29.677 29.700 0.023 0.000 0.740 208 E HN 0.781 nan 8.360 nan 0.000 0.454 209 K N -2.471 117.907 120.400 -0.037 0.000 2.468 209 K HA 0.584 4.904 4.320 0.000 0.000 0.252 209 K C 0.518 177.140 176.600 0.037 0.000 0.932 209 K CA -0.267 56.032 56.287 0.020 0.000 0.794 209 K CB 2.251 34.773 32.500 0.035 0.000 1.241 209 K HN 0.014 nan 8.250 nan 0.000 0.428 210 G N 1.760 110.597 108.800 0.063 0.000 2.195 210 G HA2 -0.338 3.622 3.960 0.000 0.000 0.246 210 G HA3 -0.338 3.622 3.960 0.000 0.000 0.246 210 G C 0.416 175.360 174.900 0.073 0.000 0.984 210 G CA 0.208 45.345 45.100 0.061 0.000 0.633 210 G HN 0.662 nan 8.290 nan 0.000 0.525 211 F N 1.863 121.774 119.950 -0.065 0.000 2.147 211 F HA -0.110 4.417 4.527 0.000 0.000 0.301 211 F C 2.439 178.240 175.800 0.002 0.000 1.084 211 F CA 2.688 60.653 58.000 -0.060 0.000 1.268 211 F CB -0.027 38.899 39.000 -0.124 0.000 1.009 211 F HN 0.455 nan 8.300 nan 0.000 0.486 212 E N -0.244 119.996 120.200 0.065 0.000 2.130 212 E HA -0.276 4.074 4.350 0.000 0.000 0.196 212 E C 2.242 178.775 176.600 -0.111 0.000 0.998 212 E CA 1.608 57.998 56.400 -0.017 0.000 0.806 212 E CB -0.263 29.462 29.700 0.043 0.000 0.738 212 E HN 0.509 nan 8.360 nan 0.000 0.459 213 R N 0.324 120.770 120.500 -0.090 0.000 2.093 213 R HA 0.010 4.350 4.340 0.000 0.000 0.224 213 R C 2.454 178.673 176.300 -0.136 0.000 1.101 213 R CA 0.680 56.729 56.100 -0.085 0.000 0.979 213 R CB -0.184 30.093 30.300 -0.039 0.000 0.877 213 R HN 0.149 nan 8.270 nan 0.000 0.441 214 I N 0.186 120.633 120.570 -0.205 0.000 2.163 214 I HA -0.308 3.862 4.170 0.000 0.000 0.243 214 I C 2.113 178.049 176.117 -0.302 0.000 1.085 214 I CA 1.335 62.487 61.300 -0.247 0.000 1.347 214 I CB -0.349 37.451 38.000 -0.334 0.000 1.044 214 I HN -0.011 nan 8.210 nan 0.000 0.408 215 V N 1.005 120.662 119.914 -0.429 0.000 2.295 215 V HA -0.297 3.823 4.120 0.000 0.000 0.246 215 V C 2.723 178.708 176.094 -0.182 0.000 1.049 215 V CA 2.071 64.179 62.300 -0.320 0.000 1.024 215 V CB -1.007 30.630 31.823 -0.311 0.000 0.648 215 V HN 0.510 nan 8.190 nan 0.000 0.447 216 A N 0.392 123.124 122.820 -0.148 0.000 1.933 216 A HA -0.091 4.229 4.320 0.000 0.000 0.218 216 A C 2.267 179.799 177.584 -0.087 0.000 1.175 216 A CA 1.881 53.859 52.037 -0.098 0.000 0.628 216 A CB -1.017 17.939 19.000 -0.074 0.000 0.814 216 A HN 0.572 nan 8.150 nan 0.000 0.444 217 G N -2.063 106.682 108.800 -0.092 0.000 2.920 217 G HA2 0.166 4.126 3.960 0.000 0.000 0.208 217 G HA3 0.166 4.126 3.960 0.000 0.000 0.208 217 G C 0.429 175.285 174.900 -0.074 0.000 1.159 217 G CA 0.749 45.806 45.100 -0.073 0.000 0.784 217 G HN 0.541 nan 8.290 nan 0.000 0.535 218 C N 1.871 121.116 119.300 -0.092 0.000 2.264 218 C HA 0.619 5.079 4.460 0.000 0.000 0.324 218 C C -1.443 173.498 174.990 -0.081 0.000 1.267 218 C CA -2.189 56.778 59.018 -0.086 0.000 1.618 218 C CB 1.523 29.202 27.740 -0.102 0.000 2.278 218 C HN 0.178 nan 8.230 nan 0.000 0.499 219 P HA 0.068 nan 4.420 nan 0.000 0.253 219 P C 0.047 177.305 177.300 -0.071 0.000 1.260 219 P CA 0.714 63.776 63.100 -0.064 0.000 0.800 219 P CB -0.255 31.416 31.700 -0.049 0.000 1.162 220 V N -5.743 114.123 119.914 -0.080 0.000 3.141 220 V HA 0.736 4.856 4.120 0.000 0.000 0.312 220 V C -3.115 172.907 176.094 -0.120 0.000 1.157 220 V CA -3.384 58.859 62.300 -0.094 0.000 1.041 220 V CB 1.261 33.044 31.823 -0.066 0.000 1.071 220 V HN -0.376 nan 8.190 nan 0.000 0.441 221 P HA 0.364 nan 4.420 nan 0.000 0.268 221 P C -0.687 176.567 177.300 -0.076 0.000 1.205 221 P CA 0.345 63.317 63.100 -0.214 0.000 0.771 221 P CB 0.254 31.648 31.700 -0.511 0.000 0.858 222 I N 2.769 123.314 120.570 -0.041 0.000 2.404 222 I HA 0.336 4.506 4.170 0.000 0.000 0.293 222 I C -0.207 175.963 176.117 0.089 0.000 0.992 222 I CA -0.902 60.406 61.300 0.014 0.000 1.149 222 I CB 1.889 39.874 38.000 -0.025 0.000 1.315 222 I HN -0.013 nan 8.210 nan 0.000 0.446 223 V N 6.613 126.579 119.914 0.086 0.000 2.680 223 V HA 0.485 4.605 4.120 0.000 0.000 0.309 223 V C -0.154 175.956 176.094 0.026 0.000 1.052 223 V CA -0.654 61.693 62.300 0.078 0.000 0.908 223 V CB 2.406 34.272 31.823 0.072 0.000 1.001 223 V HN 0.577 nan 8.190 nan 0.000 0.431 224 I N 1.869 122.445 120.570 0.010 0.000 2.498 224 I HA 0.941 5.111 4.170 0.000 0.000 0.301 224 I C 0.208 176.265 176.117 -0.101 0.000 0.984 224 I CA -0.429 60.843 61.300 -0.046 0.000 1.204 224 I CB 1.710 39.691 38.000 -0.032 0.000 1.362 224 I HN 0.600 nan 8.210 nan 0.000 0.471 225 A N 3.680 126.376 122.820 -0.206 0.000 2.304 225 A HA 0.615 4.935 4.320 0.000 0.000 0.301 225 A C 1.204 178.780 177.584 -0.012 0.000 1.132 225 A CA -0.053 51.884 52.037 -0.167 0.000 0.819 225 A CB 0.716 19.468 19.000 -0.413 0.000 1.094 225 A HN 1.062 nan 8.150 nan 0.000 0.492 226 G N 0.710 109.535 108.800 0.042 0.000 2.408 226 G HA2 0.394 4.354 3.960 0.000 0.000 0.217 226 G HA3 0.394 4.354 3.960 0.000 0.000 0.217 226 G C 1.161 176.136 174.900 0.124 0.000 1.150 226 G CA 0.988 46.122 45.100 0.058 0.000 0.776 226 G HN 2.327 nan 8.290 nan 0.000 0.542 227 G N -0.010 108.924 108.800 0.224 0.000 2.750 227 G HA2 -0.156 3.804 3.960 0.000 0.000 0.228 227 G HA3 -0.156 3.804 3.960 0.000 0.000 0.228 227 G C 0.117 175.090 174.900 0.122 0.000 1.367 227 G CA 0.017 45.258 45.100 0.235 0.000 0.871 227 G HN 1.095 nan 8.290 nan 0.000 0.560 228 K N -0.140 120.312 120.400 0.087 0.000 2.440 228 K HA 0.440 4.760 4.320 0.000 0.000 0.270 228 K C 0.494 177.097 176.600 0.004 0.000 0.980 228 K CA 0.221 56.533 56.287 0.043 0.000 0.953 228 K CB 0.462 32.983 32.500 0.035 0.000 0.925 228 K HN 0.593 nan 8.250 nan 0.000 0.497 229 K N 2.288 122.674 120.400 -0.023 0.000 2.491 229 K HA 0.031 4.351 4.320 0.000 0.000 0.279 229 K C -0.967 175.615 176.600 -0.030 0.000 1.026 229 K CA 0.547 56.806 56.287 -0.047 0.000 1.070 229 K CB -0.073 32.395 32.500 -0.052 0.000 0.887 229 K HN 0.603 nan 8.250 nan 0.000 0.481 230 L N 6.123 127.322 121.223 -0.040 0.000 2.303 230 L HA 0.549 4.889 4.340 0.000 0.000 0.266 230 L C -2.068 174.777 176.870 -0.043 0.000 1.011 230 L CA -2.849 51.970 54.840 -0.035 0.000 0.818 230 L CB 1.903 43.939 42.059 -0.037 0.000 1.326 230 L HN 0.565 nan 8.230 nan 0.000 0.435 231 P HA 0.036 nan 4.420 nan 0.000 0.265 231 P C -0.099 177.160 177.300 -0.068 0.000 1.193 231 P CA 0.025 63.105 63.100 -0.035 0.000 0.765 231 P CB 0.662 32.337 31.700 -0.042 0.000 0.823 232 E N 2.048 122.212 120.200 -0.060 0.000 2.136 232 E HA -0.265 4.085 4.350 0.000 0.000 0.202 232 E C 1.882 178.406 176.600 -0.127 0.000 1.019 232 E CA 1.598 57.910 56.400 -0.146 0.000 0.819 232 E CB -0.304 29.188 29.700 -0.347 0.000 0.739 232 E HN 0.380 nan 8.360 nan 0.000 0.458 233 R N 0.357 120.733 120.500 -0.207 0.000 2.115 233 R HA -0.111 4.229 4.340 0.000 0.000 0.230 233 R C 1.875 178.034 176.300 -0.235 0.000 1.111 233 R CA 1.323 57.174 56.100 -0.414 0.000 0.976 233 R CB 0.042 29.729 30.300 -1.022 0.000 0.870 233 R HN 0.237 nan 8.270 nan 0.000 0.445 234 E N -0.353 119.740 120.200 -0.177 0.000 2.107 234 E HA -0.118 4.232 4.350 0.000 0.000 0.191 234 E C 1.879 178.421 176.600 -0.097 0.000 0.982 234 E CA 0.924 57.252 56.400 -0.121 0.000 0.809 234 E CB 0.005 29.651 29.700 -0.089 0.000 0.756 234 E HN 0.398 nan 8.360 nan 0.000 0.459 235 A N 1.175 123.938 122.820 -0.096 0.000 1.902 235 A HA -0.165 4.155 4.320 0.000 0.000 0.217 235 A C 2.156 179.689 177.584 -0.084 0.000 1.181 235 A CA 1.049 53.034 52.037 -0.086 0.000 0.623 235 A CB -0.631 18.314 19.000 -0.091 0.000 0.818 235 A HN 0.144 nan 8.150 nan 0.000 0.443 236 L N -0.805 120.373 121.223 -0.075 0.000 2.131 236 L HA -0.160 4.180 4.340 0.000 0.000 0.210 236 L C 2.687 179.551 176.870 -0.010 0.000 1.092 236 L CA 1.135 55.956 54.840 -0.031 0.000 0.759 236 L CB -0.513 41.549 42.059 0.004 0.000 0.903 236 L HN 0.376 nan 8.230 nan 0.000 0.435 237 E N 0.100 120.268 120.200 -0.053 0.000 2.051 237 E HA -0.272 4.078 4.350 0.000 0.000 0.192 237 E C 2.144 178.706 176.600 -0.063 0.000 0.991 237 E CA 1.417 57.794 56.400 -0.039 0.000 0.799 237 E CB -0.197 29.453 29.700 -0.083 0.000 0.748 237 E HN 0.425 nan 8.360 nan 0.000 0.449 238 M N 0.164 119.671 119.600 -0.153 0.000 2.088 238 M HA -0.261 4.219 4.480 0.000 0.000 0.256 238 M C 2.481 178.542 176.300 -0.399 0.000 1.071 238 M CA 1.819 56.912 55.300 -0.344 0.000 1.097 238 M CB -0.263 32.199 32.600 -0.230 0.000 1.315 238 M HN 0.198 nan 8.290 nan 0.000 0.406 239 C N -0.660 118.520 119.300 -0.201 0.000 2.413 239 C HA -0.231 4.229 4.460 0.000 0.000 0.277 239 C C 2.252 177.156 174.990 -0.144 0.000 1.228 239 C CA 1.133 60.053 59.018 -0.164 0.000 1.731 239 C CB -1.661 26.032 27.740 -0.077 0.000 2.042 239 C HN 0.896 nan 8.230 nan 0.000 0.468 240 W N 1.189 122.375 121.300 -0.191 0.000 2.317 240 W HA -0.217 4.443 4.660 0.000 0.000 0.318 240 W C 2.566 178.985 176.519 -0.166 0.000 1.227 240 W CA 1.816 59.077 57.345 -0.140 0.000 1.269 240 W CB -0.384 29.015 29.460 -0.101 0.000 1.155 240 W HN 0.304 nan 8.180 nan 0.000 0.484 241 Q N 0.156 119.978 119.800 0.036 0.000 2.061 241 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 241 Q C 2.369 178.179 176.000 -0.316 0.000 0.984 241 Q CA 2.094 57.824 55.803 -0.122 0.000 0.846 241 Q CB -1.514 27.072 28.738 -0.254 0.000 0.902 241 Q HN 0.450 nan 8.270 nan 0.000 0.421 242 A N 1.258 123.761 122.820 -0.528 0.000 1.865 242 A HA -0.182 4.138 4.320 0.000 0.000 0.217 242 A C 2.094 179.602 177.584 -0.125 0.000 1.191 242 A CA 1.484 53.291 52.037 -0.385 0.000 0.623 242 A CB -0.612 18.112 19.000 -0.460 0.000 0.826 242 A HN 0.280 nan 8.150 nan 0.000 0.444 243 I N 0.385 120.815 120.570 -0.232 0.000 2.163 243 I HA -0.226 3.944 4.170 0.000 0.000 0.243 243 I C 2.173 178.112 176.117 -0.297 0.000 1.085 243 I CA 2.203 63.364 61.300 -0.232 0.000 1.347 243 I CB -1.599 36.225 38.000 -0.293 0.000 1.044 243 I HN 0.434 nan 8.210 nan 0.000 0.408 244 D N 0.632 120.714 120.400 -0.530 0.000 2.149 244 D HA -0.222 4.418 4.640 0.000 0.000 0.198 244 D C 1.991 178.159 176.300 -0.220 0.000 0.990 244 D CA 1.249 54.910 54.000 -0.565 0.000 0.839 244 D CB 0.054 40.192 40.800 -1.102 0.000 0.948 244 D HN 0.384 nan 8.370 nan 0.000 0.460 245 Q N -1.556 118.205 119.800 -0.067 0.000 2.365 245 Q HA 0.280 4.620 4.340 0.000 0.000 0.203 245 Q C 0.990 177.056 176.000 0.110 0.000 0.929 245 Q CA 0.433 56.298 55.803 0.103 0.000 0.948 245 Q CB 0.948 29.883 28.738 0.328 0.000 1.043 245 Q HN 0.396 nan 8.270 nan 0.000 0.505 246 G N 0.029 108.858 108.800 0.049 0.000 2.211 246 G HA2 -0.213 3.747 3.960 0.000 0.000 0.201 246 G HA3 -0.213 3.747 3.960 0.000 0.000 0.201 246 G C 0.297 175.218 174.900 0.035 0.000 0.997 246 G CA -0.323 44.783 45.100 0.010 0.000 0.652 246 G HN 0.482 nan 8.290 nan 0.000 0.500 247 A N 0.473 123.391 122.820 0.163 0.000 2.586 247 A HA 0.552 4.872 4.320 0.000 0.000 0.231 247 A C 1.455 179.063 177.584 0.041 0.000 1.055 247 A CA 1.493 53.623 52.037 0.155 0.000 0.756 247 A CB 0.301 19.443 19.000 0.237 0.000 0.988 247 A HN 1.022 nan 8.150 nan 0.000 0.509 248 S N 0.262 115.993 115.700 0.052 0.000 2.556 248 S HA 0.467 4.937 4.470 0.000 0.000 0.216 248 S C 0.698 175.392 174.600 0.157 0.000 0.970 248 S CA 0.483 58.722 58.200 0.065 0.000 0.912 248 S CB -0.076 63.113 63.200 -0.018 0.000 0.790 248 S HN 1.653 nan 8.310 nan 0.000 0.504 249 G N 0.662 109.514 108.800 0.087 0.000 2.313 249 G HA2 0.421 4.381 3.960 0.000 0.000 0.296 249 G HA3 0.421 4.381 3.960 0.000 0.000 0.296 249 G C -1.656 173.240 174.900 -0.007 0.000 1.356 249 G CA -0.147 44.968 45.100 0.024 0.000 0.833 249 G HN 0.598 nan 8.290 nan 0.000 0.552 250 V N -2.252 117.636 119.914 -0.043 0.000 2.962 250 V HA 0.897 5.017 4.120 0.000 0.000 0.313 250 V C -1.625 174.453 176.094 -0.027 0.000 1.099 250 V CA -0.800 61.475 62.300 -0.041 0.000 0.971 250 V CB 2.340 34.127 31.823 -0.061 0.000 1.028 250 V HN 0.870 nan 8.190 nan 0.000 0.430 251 D N 3.980 124.369 120.400 -0.018 0.000 2.404 251 D HA 0.439 5.079 4.640 0.000 0.000 0.267 251 D C -0.569 175.753 176.300 0.037 0.000 1.194 251 D CA -0.249 53.757 54.000 0.009 0.000 0.910 251 D CB 1.150 41.945 40.800 -0.009 0.000 1.090 251 D HN 0.712 nan 8.370 nan 0.000 0.511 252 M N 1.616 121.247 119.600 0.052 0.000 2.274 252 M HA 0.499 4.979 4.480 0.000 0.000 0.344 252 M C 1.130 177.506 176.300 0.126 0.000 1.161 252 M CA -0.070 55.262 55.300 0.054 0.000 1.126 252 M CB 1.994 34.597 32.600 0.005 0.000 1.522 252 M HN 0.438 nan 8.290 nan 0.000 0.461 253 G N 1.159 110.009 108.800 0.084 0.000 2.446 253 G HA2 0.154 4.115 3.960 0.000 0.000 0.200 253 G HA3 0.154 4.115 3.960 0.000 0.000 0.200 253 G C 1.111 175.501 174.900 -0.849 0.000 1.707 253 G CA -0.191 44.961 45.100 0.087 0.000 0.697 253 G HN 0.655 nan 8.290 nan 0.000 0.675 254 R N 0.727 120.724 120.500 -0.840 0.000 2.096 254 R HA -0.074 4.266 4.340 0.000 0.000 0.240 254 R C 2.105 178.043 176.300 -0.604 0.000 1.139 254 R CA 1.478 56.990 56.100 -0.981 0.000 0.952 254 R CB -0.400 29.682 30.300 -0.363 0.000 0.854 254 R HN 0.232 nan 8.270 nan 0.000 0.436 255 N N 0.425 118.935 118.700 -0.316 0.000 2.513 255 N HA -0.119 4.621 4.740 0.000 0.000 0.187 255 N C 1.504 176.910 175.510 -0.173 0.000 1.056 255 N CA 1.095 54.030 53.050 -0.192 0.000 0.907 255 N CB 0.111 38.529 38.487 -0.114 0.000 0.954 255 N HN 0.343 nan 8.380 nan 0.000 0.445 256 I N -0.868 119.569 120.570 -0.222 0.000 3.345 256 I HA -0.055 4.115 4.170 0.000 0.000 0.258 256 I C 1.492 177.567 176.117 -0.070 0.000 1.134 256 I CA 0.109 61.352 61.300 -0.096 0.000 1.457 256 I CB -0.146 37.857 38.000 0.006 0.000 1.425 256 I HN -0.087 nan 8.210 nan 0.000 0.461 257 F N 0.650 120.601 119.950 0.001 0.000 2.661 257 F HA 0.113 4.641 4.527 0.000 0.000 0.298 257 F C 1.937 177.713 175.800 -0.041 0.000 1.137 257 F CA 0.538 58.520 58.000 -0.031 0.000 1.454 257 F CB -1.014 37.957 39.000 -0.048 0.000 1.103 257 F HN 0.013 nan 8.300 nan 0.000 0.577 258 Q N 0.536 120.267 119.800 -0.115 0.000 2.319 258 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 258 Q C 0.882 176.862 176.000 -0.033 0.000 0.896 258 Q CA -0.028 55.757 55.803 -0.030 0.000 0.942 258 Q CB 0.270 28.947 28.738 -0.102 0.000 1.083 258 Q HN 0.420 nan 8.270 nan 0.000 0.510 259 S N 0.115 115.795 115.700 -0.034 0.000 2.603 259 S HA -0.000 4.470 4.470 0.000 0.000 0.268 259 S C 0.591 175.183 174.600 -0.013 0.000 1.317 259 S CA -0.505 57.697 58.200 0.004 0.000 1.012 259 S CB 0.805 64.028 63.200 0.038 0.000 0.926 259 S HN 0.106 nan 8.310 nan 0.000 0.539 260 D N 0.482 120.858 120.400 -0.040 0.000 2.277 260 D HA 0.035 4.675 4.640 0.000 0.000 0.208 260 D C 0.048 176.008 176.300 -0.566 0.000 0.962 260 D CA 0.999 54.827 54.000 -0.287 0.000 0.865 260 D CB -0.037 40.557 40.800 -0.343 0.000 0.939 260 D HN 0.612 nan 8.370 nan 0.000 0.510 261 H N -0.234 118.898 119.070 0.104 0.000 2.380 261 H HA 0.162 4.718 4.556 0.000 0.000 0.231 261 H C -1.691 173.707 175.328 0.117 0.000 1.415 261 H CA -1.264 54.829 56.048 0.075 0.000 1.433 261 H CB 1.600 31.359 29.762 -0.004 0.000 1.544 261 H HN 0.040 nan 8.280 nan 0.000 0.503 262 P HA -0.152 nan 4.420 nan 0.000 0.215 262 P C 1.688 179.022 177.300 0.057 0.000 1.153 262 P CA 0.666 63.815 63.100 0.081 0.000 0.853 262 P CB 0.500 32.229 31.700 0.048 0.000 0.788 263 V N 0.810 120.726 119.914 0.003 0.000 2.343 263 V HA -0.241 3.879 4.120 0.000 0.000 0.247 263 V C 2.861 178.898 176.094 -0.095 0.000 1.051 263 V CA 2.274 64.491 62.300 -0.138 0.000 1.036 263 V CB -1.740 29.955 31.823 -0.214 0.000 0.654 263 V HN 0.119 nan 8.190 nan 0.000 0.451 264 A N -0.519 122.316 122.820 0.025 0.000 1.873 264 A HA -0.255 4.065 4.320 0.000 0.000 0.215 264 A C 2.164 179.889 177.584 0.235 0.000 1.186 264 A CA 2.277 54.361 52.037 0.078 0.000 0.616 264 A CB -0.577 18.413 19.000 -0.016 0.000 0.823 264 A HN 0.452 nan 8.150 nan 0.000 0.442 265 M N -0.178 119.605 119.600 0.305 0.000 2.106 265 M HA -0.141 4.339 4.480 0.000 0.000 0.259 265 M C 2.053 178.395 176.300 0.071 0.000 1.068 265 M CA 1.838 57.223 55.300 0.142 0.000 1.100 265 M CB -0.729 31.897 32.600 0.044 0.000 1.351 265 M HN 0.450 nan 8.290 nan 0.000 0.404 266 M N -0.732 118.905 119.600 0.062 0.000 2.086 266 M HA -0.243 4.237 4.480 0.000 0.000 0.261 266 M C 2.050 178.393 176.300 0.072 0.000 1.067 266 M CA 1.756 57.092 55.300 0.061 0.000 1.116 266 M CB -0.549 32.090 32.600 0.066 0.000 1.348 266 M HN 0.200 nan 8.290 nan 0.000 0.407 267 K N 0.473 120.903 120.400 0.051 0.000 2.063 267 K HA -0.118 4.202 4.320 0.000 0.000 0.208 267 K C 2.137 178.799 176.600 0.104 0.000 1.048 267 K CA 1.489 57.821 56.287 0.075 0.000 0.928 267 K CB -0.330 32.194 32.500 0.038 0.000 0.713 267 K HN 0.303 nan 8.250 nan 0.000 0.442 268 A N 1.120 124.004 122.820 0.106 0.000 1.858 268 A HA -0.148 4.172 4.320 0.000 0.000 0.216 268 A C 2.412 180.048 177.584 0.087 0.000 1.190 268 A CA 1.633 53.735 52.037 0.109 0.000 0.617 268 A CB -0.850 18.221 19.000 0.117 0.000 0.827 268 A HN 0.070 nan 8.150 nan 0.000 0.443 269 V N 0.275 120.224 119.914 0.058 0.000 2.332 269 V HA -0.359 3.761 4.120 0.000 0.000 0.248 269 V C 2.694 178.805 176.094 0.029 0.000 1.055 269 V CA 2.330 64.648 62.300 0.030 0.000 1.038 269 V CB -1.022 30.810 31.823 0.015 0.000 0.651 269 V HN 0.623 nan 8.190 nan 0.000 0.450 270 Q N -0.339 119.504 119.800 0.072 0.000 2.061 270 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 270 Q C 2.469 178.519 176.000 0.084 0.000 0.984 270 Q CA 1.952 57.816 55.803 0.102 0.000 0.846 270 Q CB -0.450 28.395 28.738 0.178 0.000 0.902 270 Q HN 0.696 nan 8.270 nan 0.000 0.421 271 A N 0.463 123.379 122.820 0.161 0.000 1.877 271 A HA -0.152 4.168 4.320 0.000 0.000 0.216 271 A C 2.373 180.043 177.584 0.143 0.000 1.186 271 A CA 1.540 53.718 52.037 0.234 0.000 0.620 271 A CB -0.778 18.349 19.000 0.212 0.000 0.822 271 A HN 0.217 nan 8.150 nan 0.000 0.443 272 V N -0.584 119.390 119.914 0.101 0.000 2.295 272 V HA -0.226 3.894 4.120 0.000 0.000 0.246 272 V C 2.543 178.624 176.094 -0.022 0.000 1.049 272 V CA 2.080 64.436 62.300 0.093 0.000 1.024 272 V CB -0.711 31.169 31.823 0.095 0.000 0.648 272 V HN 0.373 nan 8.190 nan 0.000 0.447 273 V N -0.940 118.907 119.914 -0.112 0.000 2.346 273 V HA -0.151 3.969 4.120 0.000 0.000 0.244 273 V C 2.276 178.155 176.094 -0.359 0.000 1.037 273 V CA 1.787 63.925 62.300 -0.269 0.000 1.029 273 V CB -0.650 30.951 31.823 -0.369 0.000 0.663 273 V HN 0.602 nan 8.190 nan 0.000 0.454 274 H N -1.475 117.464 119.070 -0.219 0.000 2.516 274 H HA 0.166 4.722 4.556 0.000 0.000 0.284 274 H C 1.377 176.520 175.328 -0.308 0.000 0.999 274 H CA 0.984 56.822 56.048 -0.350 0.000 1.303 274 H CB 0.309 29.713 29.762 -0.597 0.000 1.452 274 H HN 0.482 nan 8.280 nan 0.000 0.530 275 H N 0.339 119.492 119.070 0.137 0.000 2.592 275 H HA 0.149 4.705 4.556 0.000 0.000 0.279 275 H C 0.329 175.707 175.328 0.083 0.000 1.089 275 H CA -0.339 55.770 56.048 0.102 0.000 1.150 275 H CB 0.381 30.202 29.762 0.099 0.000 1.575 275 H HN 0.180 nan 8.280 nan 0.000 0.547 276 N N 1.325 120.112 118.700 0.144 0.000 2.708 276 N HA -0.171 4.569 4.740 0.000 0.000 0.251 276 N C -0.086 175.546 175.510 0.204 0.000 1.123 276 N CA 0.694 53.824 53.050 0.133 0.000 0.739 276 N CB -0.550 38.005 38.487 0.112 0.000 1.113 276 N HN 0.440 nan 8.380 nan 0.000 0.561 277 E N 0.748 121.077 120.200 0.214 0.000 2.415 277 E HA 0.044 4.394 4.350 0.000 0.000 0.262 277 E C 0.938 177.715 176.600 0.295 0.000 1.038 277 E CA 0.317 56.843 56.400 0.210 0.000 0.921 277 E CB 0.482 30.289 29.700 0.179 0.000 0.950 277 E HN 0.392 nan 8.360 nan 0.000 0.438 278 T N -1.234 113.423 114.554 0.171 0.000 2.828 278 T HA 0.374 4.724 4.350 0.000 0.000 0.290 278 T C 1.329 175.993 174.700 -0.060 0.000 1.019 278 T CA -0.205 61.886 62.100 -0.014 0.000 1.031 278 T CB 1.261 70.055 68.868 -0.124 0.000 1.001 278 T HN 0.385 nan 8.240 nan 0.000 0.531 279 A N 1.369 123.996 122.820 -0.322 0.000 1.917 279 A HA -0.142 4.178 4.320 0.000 0.000 0.219 279 A C 2.050 179.605 177.584 -0.049 0.000 1.182 279 A CA 1.945 53.889 52.037 -0.155 0.000 0.633 279 A CB -1.035 17.797 19.000 -0.281 0.000 0.819 279 A HN 0.921 nan 8.150 nan 0.000 0.448 280 D N -0.673 119.675 120.400 -0.086 0.000 2.084 280 D HA -0.114 4.526 4.640 0.000 0.000 0.196 280 D C 2.222 178.564 176.300 0.070 0.000 0.985 280 D CA 0.967 54.968 54.000 0.001 0.000 0.826 280 D CB -0.381 40.393 40.800 -0.044 0.000 0.978 280 D HN 0.239 nan 8.370 nan 0.000 0.456 281 R N 0.853 121.375 120.500 0.037 0.000 2.096 281 R HA -0.098 4.242 4.340 0.000 0.000 0.240 281 R C 2.217 178.566 176.300 0.082 0.000 1.139 281 R CA 1.193 57.325 56.100 0.054 0.000 0.952 281 R CB -0.860 29.468 30.300 0.048 0.000 0.854 281 R HN 0.161 nan 8.270 nan 0.000 0.436 282 A N 0.349 123.230 122.820 0.102 0.000 1.883 282 A HA -0.230 4.090 4.320 0.000 0.000 0.217 282 A C 2.103 179.785 177.584 0.163 0.000 1.186 282 A CA 1.415 53.527 52.037 0.126 0.000 0.624 282 A CB -0.870 18.207 19.000 0.129 0.000 0.822 282 A HN 0.406 nan 8.150 nan 0.000 0.444 283 Y N 0.848 121.177 120.300 0.049 0.000 2.207 283 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 283 Y C 2.233 178.212 175.900 0.131 0.000 1.156 283 Y CA 2.154 60.308 58.100 0.090 0.000 1.182 283 Y CB -0.286 38.195 38.460 0.034 0.000 0.979 283 Y HN 0.514 nan 8.280 nan 0.000 0.521 284 E N -0.486 119.744 120.200 0.050 0.000 2.106 284 E HA -0.189 4.161 4.350 0.000 0.000 0.192 284 E C 2.220 178.779 176.600 -0.068 0.000 0.984 284 E CA 0.860 57.235 56.400 -0.042 0.000 0.806 284 E CB -0.303 29.403 29.700 0.009 0.000 0.750 284 E HN 0.346 nan 8.360 nan 0.000 0.458 285 L N 0.637 121.857 121.223 -0.004 0.000 2.042 285 L HA -0.219 4.121 4.340 0.000 0.000 0.210 285 L C 2.303 179.159 176.870 -0.023 0.000 1.076 285 L CA 1.825 56.664 54.840 -0.001 0.000 0.749 285 L CB -0.588 41.501 42.059 0.049 0.000 0.893 285 L HN 0.252 nan 8.230 nan 0.000 0.432 286 Y N 0.607 120.821 120.300 -0.143 0.000 2.145 286 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 286 Y C 2.489 178.228 175.900 -0.269 0.000 1.145 286 Y CA 1.782 59.769 58.100 -0.189 0.000 1.148 286 Y CB -0.487 37.849 38.460 -0.205 0.000 0.981 286 Y HN 0.123 nan 8.280 nan 0.000 0.507 287 L N 0.078 120.993 121.223 -0.514 0.000 2.131 287 L HA -0.190 4.150 4.340 0.000 0.000 0.210 287 L C 2.378 179.002 176.870 -0.410 0.000 1.092 287 L CA 1.486 55.985 54.840 -0.568 0.000 0.759 287 L CB -0.776 41.036 42.059 -0.412 0.000 0.903 287 L HN 0.355 nan 8.230 nan 0.000 0.435 288 S N -1.558 113.975 115.700 -0.279 0.000 2.603 288 S HA 0.032 4.502 4.470 0.000 0.000 0.229 288 S C 0.382 174.854 174.600 -0.213 0.000 0.972 288 S CA 0.215 58.294 58.200 -0.202 0.000 0.935 288 S CB -0.198 62.928 63.200 -0.124 0.000 0.769 288 S HN 0.406 nan 8.310 nan 0.000 0.536 289 E N 0.000 120.015 120.200 -0.309 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.220 56.400 -0.300 0.000 0.976 289 E CB 0.000 29.584 29.700 -0.193 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440