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 3lob_1_C DATA FIRST_RESID 55 DATA SEQUENCE ALTRLSQPGL AFLKcAFAPP DFNTDPGKGI PDRFEGKVVS RKDVLNQSIS DATA SEQUENCE FTAGQDTFIL IAPTPGVAYW SASVPAGTFP TSATTFNPVN YPGFTSMFGT DATA SEQUENCE TSTSRSNQVS SFRYASMNVG IYPTSNLMQF AGSITVWKCP VKLSTVQFPV DATA SEQUENCE ATDPATSSLV HTLVGLNGVL AVGPDNFSES FIKGVFSQSA CNEPNFQFND DATA SEQUENCE ILQGIQTLPP ANVSLGSTGQ PFTMDSGAEA TSGVVGWGNM DTIVIRVSAP DATA SEQUENCE EGAVNSAILK AWScIEYRPN PNAMLYQFGH DSPPLDEVAL QEYRTVARSL DATA SEQUENCE PVAVIAAQN 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.570 177.584 -0.023 0.000 1.274 55 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 55 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 56 L N 2.012 123.221 121.223 -0.023 0.000 2.591 56 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 56 L C 2.029 178.887 176.870 -0.019 0.000 1.133 56 L CA 1.556 56.382 54.840 -0.025 0.000 0.880 56 L CB 0.152 42.195 42.059 -0.026 0.000 1.033 56 L HN 0.743 nan 8.230 nan 0.000 0.450 57 T N -4.816 109.729 114.554 -0.017 0.000 3.086 57 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 57 T C 1.841 176.531 174.700 -0.017 0.000 1.074 57 T CA -0.302 61.790 62.100 -0.014 0.000 0.988 57 T CB 0.093 68.954 68.868 -0.011 0.000 0.988 57 T HN 0.103 nan 8.240 nan 0.000 0.530 58 R N 1.025 121.513 120.500 -0.019 0.000 2.080 58 R HA 0.326 4.666 4.340 -0.000 0.000 0.222 58 R C 0.976 177.260 176.300 -0.027 0.000 1.107 58 R CA 0.167 56.254 56.100 -0.021 0.000 0.980 58 R CB -0.806 29.481 30.300 -0.021 0.000 0.879 58 R HN 0.414 nan 8.270 nan 0.000 0.439 59 L N 2.384 123.590 121.223 -0.028 0.000 2.483 59 L HA 0.021 4.361 4.340 -0.000 0.000 0.276 59 L C 0.895 177.743 176.870 -0.037 0.000 1.213 59 L CA -0.190 54.630 54.840 -0.034 0.000 0.843 59 L CB 0.255 42.298 42.059 -0.026 0.000 1.107 59 L HN 0.113 nan 8.230 nan 0.000 0.487 60 S N 0.771 116.439 115.700 -0.053 0.000 2.592 60 S HA 0.049 4.519 4.470 -0.000 0.000 0.271 60 S C 0.613 175.189 174.600 -0.040 0.000 1.326 60 S CA -0.581 57.588 58.200 -0.052 0.000 1.024 60 S CB 1.468 64.623 63.200 -0.074 0.000 0.921 60 S HN 0.745 nan 8.310 nan 0.000 0.527 61 Q N 1.552 121.334 119.800 -0.030 0.000 2.124 61 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 61 Q C -0.637 175.356 176.000 -0.012 0.000 0.977 61 Q CA 1.351 57.145 55.803 -0.016 0.000 0.850 61 Q CB -0.863 27.867 28.738 -0.012 0.000 0.901 61 Q HN 0.755 nan 8.270 nan 0.000 0.429 62 P HA -0.057 nan 4.420 nan 0.000 0.220 62 P C 0.958 178.248 177.300 -0.017 0.000 1.152 62 P CA 1.681 64.766 63.100 -0.024 0.000 0.812 62 P CB -0.294 31.373 31.700 -0.056 0.000 0.792 63 G N -0.435 108.316 108.800 -0.080 0.000 2.882 63 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.206 63 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.206 63 G C 1.243 176.205 174.900 0.105 0.000 1.155 63 G CA 0.031 45.044 45.100 -0.144 0.000 0.800 63 G HN 0.222 nan 8.290 nan 0.000 0.524 64 L N 0.114 121.396 121.223 0.097 0.000 2.349 64 L HA 0.501 4.841 4.340 -0.000 0.000 0.200 64 L C 2.811 179.734 176.870 0.089 0.000 1.064 64 L CA 1.435 56.330 54.840 0.091 0.000 0.821 64 L CB -0.351 41.717 42.059 0.014 0.000 1.027 64 L HN 0.075 nan 8.230 nan 0.000 0.476 65 A N -0.620 122.246 122.820 0.076 0.000 2.070 65 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 65 A C 2.161 179.800 177.584 0.092 0.000 1.159 65 A CA 1.739 53.804 52.037 0.048 0.000 0.656 65 A CB -1.122 17.912 19.000 0.057 0.000 0.800 65 A HN 0.620 nan 8.150 nan 0.000 0.453 66 F N 0.063 120.008 119.950 -0.009 0.000 2.163 66 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 66 F C 1.701 177.548 175.800 0.077 0.000 1.094 66 F CA 1.475 59.483 58.000 0.014 0.000 1.290 66 F CB -0.205 38.781 39.000 -0.023 0.000 1.017 66 F HN 0.110 nan 8.300 nan 0.000 0.483 67 L N 0.475 121.750 121.223 0.086 0.000 2.109 67 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 67 L C 2.476 179.358 176.870 0.021 0.000 1.086 67 L CA 0.828 55.691 54.840 0.039 0.000 0.760 67 L CB -0.636 41.518 42.059 0.158 0.000 0.910 67 L HN 0.031 nan 8.230 nan 0.000 0.437 68 K N -0.570 119.789 120.400 -0.068 0.000 2.057 68 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 68 K C 2.166 178.705 176.600 -0.102 0.000 1.050 68 K CA 1.305 57.498 56.287 -0.157 0.000 0.935 68 K CB -1.240 31.059 32.500 -0.335 0.000 0.715 68 K HN 0.300 nan 8.250 nan 0.000 0.439 69 c N 0.994 119.545 118.600 -0.081 0.000 2.419 69 c HA -0.002 4.568 4.570 -0.000 0.000 0.281 69 c C 2.669 176.730 174.090 -0.048 0.000 1.336 69 c CA 0.917 57.215 56.329 -0.051 0.000 1.770 69 c CB -0.919 41.573 42.510 -0.030 0.000 1.929 69 c HN 0.522 nan 8.230 nan 0.000 0.509 70 A N -1.150 121.626 122.820 -0.074 0.000 1.871 70 A HA 0.195 4.515 4.320 -0.000 0.000 0.211 70 A C 1.675 179.162 177.584 -0.163 0.000 1.207 70 A CA 1.184 53.160 52.037 -0.102 0.000 0.620 70 A CB -0.569 18.369 19.000 -0.105 0.000 0.860 70 A HN 0.495 nan 8.150 nan 0.000 0.450 71 F N -0.810 119.093 119.950 -0.078 0.000 2.453 71 F HA 0.441 4.968 4.527 -0.000 0.000 0.284 71 F C 1.660 177.442 175.800 -0.030 0.000 1.065 71 F CA 0.511 58.488 58.000 -0.039 0.000 1.411 71 F CB 0.133 39.092 39.000 -0.068 0.000 1.131 71 F HN 0.151 nan 8.300 nan 0.000 0.582 72 A N 1.184 124.043 122.820 0.065 0.000 3.219 72 A HA 0.389 4.709 4.320 -0.000 0.000 0.314 72 A C -1.772 175.660 177.584 -0.252 0.000 1.081 72 A CA -0.980 50.988 52.037 -0.116 0.000 0.995 72 A CB -0.593 18.339 19.000 -0.113 0.000 1.067 72 A HN 0.002 nan 8.150 nan 0.000 0.533 73 P HA -0.049 nan 4.420 nan 0.000 0.221 73 P C -1.392 175.408 177.300 -0.833 0.000 1.150 73 P CA 1.200 63.982 63.100 -0.530 0.000 0.800 73 P CB -0.500 30.889 31.700 -0.519 0.000 0.787 74 P HA -0.154 nan 4.420 nan 0.000 0.216 74 P C 1.559 178.676 177.300 -0.305 0.000 1.153 74 P CA 1.399 63.980 63.100 -0.865 0.000 0.848 74 P CB -0.207 30.978 31.700 -0.858 0.000 0.787 75 D N -0.712 119.559 120.400 -0.215 0.000 2.117 75 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 75 D C 0.404 176.808 176.300 0.174 0.000 0.987 75 D CA 0.816 54.818 54.000 0.004 0.000 0.829 75 D CB -0.349 40.496 40.800 0.075 0.000 0.961 75 D HN 0.228 nan 8.370 nan 0.000 0.460 76 F N 1.638 121.514 119.950 -0.124 0.000 2.371 76 F HA 0.030 4.557 4.527 -0.000 0.000 0.363 76 F C 1.481 177.250 175.800 -0.052 0.000 1.122 76 F CA -1.232 56.726 58.000 -0.070 0.000 1.129 76 F CB 0.973 39.941 39.000 -0.053 0.000 1.173 76 F HN -0.130 nan 8.300 nan 0.000 0.489 77 N N 0.900 119.625 118.700 0.040 0.000 2.096 77 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 77 N C 0.327 175.893 175.510 0.095 0.000 1.017 77 N CA 1.789 54.870 53.050 0.051 0.000 0.870 77 N CB -0.875 37.615 38.487 0.004 0.000 1.024 77 N HN 0.464 nan 8.380 nan 0.000 0.434 78 T N -3.640 110.974 114.554 0.101 0.000 2.812 78 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 78 T C -1.471 173.315 174.700 0.144 0.000 0.990 78 T CA -1.006 61.161 62.100 0.112 0.000 0.960 78 T CB 1.831 70.746 68.868 0.078 0.000 0.948 78 T HN -0.006 nan 8.240 nan 0.000 0.438 79 D N 4.185 124.660 120.400 0.125 0.000 2.513 79 D HA 0.263 4.903 4.640 -0.000 0.000 0.295 79 D C -1.384 174.973 176.300 0.095 0.000 1.202 79 D CA -1.428 52.636 54.000 0.106 0.000 0.849 79 D CB 1.464 42.307 40.800 0.072 0.000 1.116 79 D HN 0.360 nan 8.370 nan 0.000 0.502 80 P HA -0.006 nan 4.420 nan 0.000 0.215 80 P C 0.736 178.092 177.300 0.093 0.000 1.157 80 P CA 1.077 64.231 63.100 0.091 0.000 0.868 80 P CB 0.376 32.123 31.700 0.079 0.000 0.788 81 G N -0.066 108.784 108.800 0.083 0.000 2.712 81 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 81 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 81 G C -0.131 174.826 174.900 0.096 0.000 1.321 81 G CA -0.003 45.151 45.100 0.091 0.000 0.813 81 G HN 0.385 nan 8.290 nan 0.000 0.599 82 K N 0.688 121.146 120.400 0.098 0.000 2.373 82 K HA 0.537 4.857 4.320 -0.000 0.000 0.202 82 K C 1.365 178.009 176.600 0.075 0.000 1.025 82 K CA 1.600 57.930 56.287 0.072 0.000 1.115 82 K CB -0.266 32.251 32.500 0.028 0.000 0.858 82 K HN 2.537 nan 8.250 nan 0.000 0.525 83 G N 0.429 109.296 108.800 0.111 0.000 2.685 83 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.387 83 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.387 83 G C -0.829 174.134 174.900 0.105 0.000 1.324 83 G CA -0.473 44.683 45.100 0.093 0.000 0.878 83 G HN 0.111 nan 8.290 nan 0.000 0.527 84 I N 2.861 123.440 120.570 0.015 0.000 2.416 84 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 84 I C -1.357 174.530 176.117 -0.384 0.000 1.051 84 I CA -1.787 59.419 61.300 -0.157 0.000 1.375 84 I CB 1.725 39.624 38.000 -0.168 0.000 1.407 84 I HN 0.280 nan 8.210 nan 0.000 0.516 85 P HA 0.087 nan 4.420 nan 0.000 0.237 85 P C -0.848 176.198 177.300 -0.423 0.000 1.788 85 P CA -0.133 62.686 63.100 -0.469 0.000 1.061 85 P CB 0.171 31.545 31.700 -0.543 0.000 1.967 86 D N 1.583 121.766 120.400 -0.362 0.000 2.229 86 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 86 D C 1.646 177.845 176.300 -0.167 0.000 1.027 86 D CA -0.702 53.126 54.000 -0.287 0.000 0.923 86 D CB 1.586 42.218 40.800 -0.280 0.000 1.174 86 D HN 0.119 nan 8.370 nan 0.000 0.443 87 R N 1.552 121.999 120.500 -0.088 0.000 2.170 87 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 87 R C 0.976 177.322 176.300 0.078 0.000 1.145 87 R CA 0.603 56.693 56.100 -0.017 0.000 0.984 87 R CB -0.544 29.756 30.300 -0.000 0.000 0.869 87 R HN 0.302 nan 8.270 nan 0.000 0.455 88 F N 2.669 122.578 119.950 -0.068 0.000 2.420 88 F HA 0.355 4.882 4.527 -0.000 0.000 0.352 88 F C -0.626 175.171 175.800 -0.005 0.000 1.108 88 F CA -2.360 55.625 58.000 -0.026 0.000 1.162 88 F CB 0.949 39.939 39.000 -0.017 0.000 1.118 88 F HN -0.032 nan 8.300 nan 0.000 0.510 89 E N 4.247 124.849 120.200 0.671 0.000 2.191 89 E HA 0.663 5.013 4.350 -0.000 0.000 0.263 89 E C -0.907 176.106 176.600 0.688 0.000 0.881 89 E CA -0.725 55.770 56.400 0.157 0.000 0.757 89 E CB 1.356 31.114 29.700 0.096 0.000 1.147 89 E HN 1.028 nan 8.360 nan 0.000 0.414 90 G N 2.976 112.162 108.800 0.644 0.000 2.646 90 G HA2 0.253 4.213 3.960 -0.000 0.000 0.291 90 G HA3 0.253 4.213 3.960 -0.000 0.000 0.291 90 G C -1.399 173.677 174.900 0.293 0.000 1.445 90 G CA -1.044 44.454 45.100 0.664 0.000 0.814 90 G HN 0.532 nan 8.290 nan 0.000 0.495 91 K N -0.960 119.545 120.400 0.176 0.000 2.401 91 K HA 0.587 4.907 4.320 -0.000 0.000 0.278 91 K C -0.051 176.551 176.600 0.004 0.000 1.018 91 K CA -0.444 55.873 56.287 0.051 0.000 0.981 91 K CB 1.671 34.165 32.500 -0.010 0.000 0.933 91 K HN 1.302 nan 8.250 nan 0.000 0.477 92 V N -0.637 119.248 119.914 -0.048 0.000 3.264 92 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 92 V C -1.816 174.232 176.094 -0.078 0.000 1.429 92 V CA -1.088 61.181 62.300 -0.051 0.000 1.053 92 V CB 1.903 33.749 31.823 0.038 0.000 1.128 92 V HN 0.661 nan 8.190 nan 0.000 0.452 93 V N 3.288 123.174 119.914 -0.046 0.000 2.448 93 V HA 0.794 4.914 4.120 -0.000 0.000 0.295 93 V C 0.250 176.400 176.094 0.095 0.000 1.025 93 V CA 0.554 62.840 62.300 -0.025 0.000 0.859 93 V CB 2.014 33.790 31.823 -0.079 0.000 0.988 93 V HN 1.704 nan 8.190 nan 0.000 0.431 94 S N 7.042 122.807 115.700 0.108 0.000 2.415 94 S HA 0.567 5.037 4.470 -0.000 0.000 0.313 94 S C -0.346 174.337 174.600 0.138 0.000 1.067 94 S CA -0.687 57.592 58.200 0.131 0.000 1.099 94 S CB 0.490 63.765 63.200 0.125 0.000 0.991 94 S HN 0.884 nan 8.310 nan 0.000 0.491 95 R N 2.490 123.087 120.500 0.163 0.000 2.387 95 R HA 0.415 4.755 4.340 -0.000 0.000 0.314 95 R C -0.762 175.605 176.300 0.111 0.000 0.958 95 R CA -0.597 55.584 56.100 0.136 0.000 0.846 95 R CB 1.032 31.404 30.300 0.121 0.000 1.147 95 R HN 0.705 nan 8.270 nan 0.000 0.447 96 K N 3.479 123.936 120.400 0.095 0.000 2.211 96 K HA 0.142 4.462 4.320 -0.000 0.000 0.275 96 K C -1.032 175.602 176.600 0.057 0.000 1.024 96 K CA -0.575 55.766 56.287 0.090 0.000 0.887 96 K CB 1.044 33.624 32.500 0.135 0.000 1.084 96 K HN 0.561 nan 8.250 nan 0.000 0.463 97 D N 3.371 123.745 120.400 -0.043 0.000 2.225 97 D HA 0.197 4.837 4.640 -0.000 0.000 0.248 97 D C -0.783 175.543 176.300 0.043 0.000 1.096 97 D CA -0.200 53.663 54.000 -0.227 0.000 0.863 97 D CB 1.744 41.944 40.800 -1.000 0.000 1.156 97 D HN 0.361 nan 8.370 nan 0.000 0.450 98 V N 0.843 120.883 119.914 0.210 0.000 2.577 98 V HA 0.628 4.748 4.120 -0.000 0.000 0.303 98 V C -0.961 175.303 176.094 0.284 0.000 1.042 98 V CA -0.995 61.447 62.300 0.236 0.000 0.872 98 V CB 1.740 33.669 31.823 0.176 0.000 0.998 98 V HN 0.265 nan 8.190 nan 0.000 0.423 99 L N 3.900 125.205 121.223 0.137 0.000 2.381 99 L HA 0.718 5.058 4.340 -0.000 0.000 0.274 99 L C -0.777 176.037 176.870 -0.093 0.000 0.988 99 L CA -0.308 54.505 54.840 -0.045 0.000 0.824 99 L CB 1.713 43.521 42.059 -0.418 0.000 1.263 99 L HN 0.915 nan 8.230 nan 0.000 0.410 100 N N 2.916 121.592 118.700 -0.041 0.000 2.392 100 N HA 0.635 5.375 4.740 -0.000 0.000 0.283 100 N C -1.474 174.034 175.510 -0.002 0.000 1.003 100 N CA -0.342 52.696 53.050 -0.019 0.000 0.892 100 N CB 1.144 39.633 38.487 0.003 0.000 1.193 100 N HN 0.650 nan 8.380 nan 0.000 0.487 101 Q N 1.986 121.803 119.800 0.030 0.000 2.271 101 Q HA 0.395 4.735 4.340 -0.000 0.000 0.268 101 Q C -1.579 174.475 176.000 0.090 0.000 1.021 101 Q CA -0.821 55.014 55.803 0.055 0.000 0.802 101 Q CB 1.259 30.047 28.738 0.083 0.000 1.282 101 Q HN 0.544 nan 8.270 nan 0.000 0.431 102 S N 4.809 120.558 115.700 0.083 0.000 2.475 102 S HA 0.812 5.282 4.470 -0.000 0.000 0.281 102 S C -0.127 174.550 174.600 0.128 0.000 1.198 102 S CA -0.559 57.705 58.200 0.105 0.000 1.063 102 S CB 0.258 63.506 63.200 0.080 0.000 0.972 102 S HN 0.610 nan 8.310 nan 0.000 0.486 103 I N 2.062 122.749 120.570 0.195 0.000 2.608 103 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 103 I C -0.412 175.917 176.117 0.354 0.000 1.049 103 I CA -0.865 60.581 61.300 0.244 0.000 1.063 103 I CB 2.509 40.669 38.000 0.267 0.000 1.248 103 I HN 0.548 nan 8.210 nan 0.000 0.424 104 S N 4.352 120.219 115.700 0.279 0.000 2.449 104 S HA 0.644 5.114 4.470 -0.000 0.000 0.310 104 S C -0.769 174.055 174.600 0.373 0.000 1.096 104 S CA -0.493 57.888 58.200 0.300 0.000 1.095 104 S CB 0.849 64.134 63.200 0.142 0.000 1.007 104 S HN 0.226 nan 8.310 nan 0.000 0.474 105 F N 1.985 121.912 119.950 -0.039 0.000 2.404 105 F HA 0.360 4.887 4.527 -0.000 0.000 0.339 105 F C 1.236 176.997 175.800 -0.065 0.000 1.105 105 F CA -1.521 56.440 58.000 -0.065 0.000 1.087 105 F CB 0.509 39.437 39.000 -0.121 0.000 1.143 105 F HN 0.400 nan 8.300 nan 0.000 0.491 106 T N 1.105 115.704 114.554 0.074 0.000 2.888 106 T HA 0.513 4.863 4.350 -0.000 0.000 0.301 106 T C 0.360 175.080 174.700 0.034 0.000 1.001 106 T CA -0.733 61.383 62.100 0.027 0.000 1.147 106 T CB 0.640 69.496 68.868 -0.019 0.000 0.931 106 T HN 0.752 nan 8.240 nan 0.000 0.541 107 A N 2.352 125.180 122.820 0.013 0.000 2.366 107 A HA 0.609 4.929 4.320 -0.000 0.000 0.249 107 A C 1.663 179.242 177.584 -0.008 0.000 1.084 107 A CA -0.120 51.914 52.037 -0.005 0.000 0.794 107 A CB -0.831 18.161 19.000 -0.013 0.000 1.034 107 A HN 2.068 nan 8.150 nan 0.000 0.491 108 G N -0.372 108.420 108.800 -0.013 0.000 2.187 108 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.261 108 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.261 108 G C 0.051 174.948 174.900 -0.005 0.000 1.000 108 G CA 0.944 46.038 45.100 -0.010 0.000 0.718 108 G HN 0.984 nan 8.290 nan 0.000 0.519 109 Q N -0.148 119.653 119.800 0.003 0.000 2.284 109 Q HA 0.280 4.620 4.340 -0.000 0.000 0.269 109 Q C -1.666 174.356 176.000 0.037 0.000 1.026 109 Q CA -0.970 54.836 55.803 0.005 0.000 0.831 109 Q CB 1.697 30.423 28.738 -0.019 0.000 1.322 109 Q HN 0.249 nan 8.270 nan 0.000 0.419 110 D N 2.626 123.066 120.400 0.067 0.000 2.339 110 D HA 0.135 4.775 4.640 -0.000 0.000 0.256 110 D C -0.484 175.945 176.300 0.215 0.000 1.214 110 D CA 0.343 54.435 54.000 0.154 0.000 0.877 110 D CB 1.059 42.014 40.800 0.258 0.000 1.111 110 D HN 0.268 nan 8.370 nan 0.000 0.478 111 T N 2.687 117.343 114.554 0.171 0.000 2.767 111 T HA 0.363 4.713 4.350 -0.000 0.000 0.284 111 T C -0.001 174.862 174.700 0.271 0.000 0.973 111 T CA -0.562 61.601 62.100 0.105 0.000 0.996 111 T CB 0.420 69.182 68.868 -0.176 0.000 0.927 111 T HN 0.044 nan 8.240 nan 0.000 0.456 112 F N 2.475 122.379 119.950 -0.077 0.000 2.422 112 F HA 0.606 5.133 4.527 -0.000 0.000 0.333 112 F C 0.414 176.284 175.800 0.117 0.000 1.095 112 F CA -1.790 56.221 58.000 0.019 0.000 1.038 112 F CB 0.866 39.930 39.000 0.107 0.000 1.156 112 F HN 0.299 nan 8.300 nan 0.000 0.483 113 I N 4.153 124.811 120.570 0.146 0.000 2.608 113 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 113 I C -1.092 175.026 176.117 0.003 0.000 1.049 113 I CA -0.846 60.493 61.300 0.065 0.000 1.063 113 I CB 2.438 40.341 38.000 -0.163 0.000 1.248 113 I HN 0.316 nan 8.210 nan 0.000 0.424 114 L N 6.056 127.330 121.223 0.086 0.000 2.381 114 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 114 L C -0.919 176.071 176.870 0.201 0.000 0.988 114 L CA -0.766 54.108 54.840 0.057 0.000 0.824 114 L CB 2.169 44.196 42.059 -0.053 0.000 1.263 114 L HN 0.310 nan 8.230 nan 0.000 0.410 115 I N 2.788 123.408 120.570 0.084 0.000 2.371 115 I HA 0.609 4.779 4.170 -0.000 0.000 0.282 115 I C 0.345 176.494 176.117 0.053 0.000 1.031 115 I CA -0.495 60.871 61.300 0.110 0.000 1.180 115 I CB 0.837 38.849 38.000 0.020 0.000 1.336 115 I HN 0.621 nan 8.210 nan 0.000 0.467 116 A N 8.838 131.738 122.820 0.134 0.000 2.330 116 A HA 0.920 5.240 4.320 -0.000 0.000 0.329 116 A C -2.430 175.038 177.584 -0.193 0.000 1.135 116 A CA -1.448 50.576 52.037 -0.021 0.000 0.817 116 A CB 1.255 20.409 19.000 0.256 0.000 1.269 116 A HN 0.481 nan 8.150 nan 0.000 0.469 117 P HA 0.161 nan 4.420 nan 0.000 0.231 117 P C -0.409 176.691 177.300 -0.333 0.000 1.811 117 P CA 0.238 62.775 63.100 -0.938 0.000 1.051 117 P CB -0.459 30.462 31.700 -1.298 0.000 1.951 118 T N -0.219 114.415 114.554 0.134 0.000 2.792 118 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 118 T C -3.005 171.905 174.700 0.351 0.000 0.990 118 T CA -2.988 59.299 62.100 0.312 0.000 0.960 118 T CB 1.415 70.540 68.868 0.429 0.000 0.939 118 T HN -0.118 nan 8.240 nan 0.000 0.439 119 P HA 0.396 nan 4.420 nan 0.000 0.276 119 P C 1.220 178.561 177.300 0.068 0.000 1.230 119 P CA 0.934 64.112 63.100 0.131 0.000 0.776 119 P CB 0.740 32.409 31.700 -0.051 0.000 0.888 120 G N 1.644 110.582 108.800 0.230 0.000 2.299 120 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.237 120 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.237 120 G C -0.050 175.099 174.900 0.415 0.000 1.027 120 G CA -0.113 45.206 45.100 0.365 0.000 0.619 120 G HN 0.551 nan 8.290 nan 0.000 0.513 121 V N 1.724 121.796 119.914 0.264 0.000 2.326 121 V HA 0.680 4.800 4.120 -0.000 0.000 0.281 121 V C 1.318 177.462 176.094 0.083 0.000 1.015 121 V CA 0.450 62.762 62.300 0.020 0.000 0.823 121 V CB 1.021 32.753 31.823 -0.153 0.000 1.009 121 V HN 0.860 nan 8.190 nan 0.000 0.436 122 A N 5.725 128.431 122.820 -0.189 0.000 1.898 122 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 122 A C 0.663 178.222 177.584 -0.042 0.000 1.181 122 A CA 1.880 53.785 52.037 -0.220 0.000 0.620 122 A CB -0.049 18.391 19.000 -0.932 0.000 0.819 122 A HN 1.157 nan 8.150 nan 0.000 0.442 123 Y N -5.598 114.551 120.300 -0.251 0.000 2.689 123 Y HA 0.621 5.171 4.550 -0.000 0.000 0.333 123 Y C -1.934 173.747 175.900 -0.365 0.000 1.208 123 Y CA -3.050 54.972 58.100 -0.131 0.000 1.055 123 Y CB 0.009 38.426 38.460 -0.071 0.000 1.304 123 Y HN 0.068 nan 8.280 nan 0.000 0.455 124 W N 1.526 123.077 121.300 0.418 0.000 2.819 124 W HA 0.773 5.433 4.660 -0.000 0.000 0.337 124 W C -0.865 175.976 176.519 0.538 0.000 1.077 124 W CA -0.488 57.071 57.345 0.356 0.000 1.226 124 W CB 2.403 31.943 29.460 0.134 0.000 1.419 124 W HN 0.804 nan 8.180 nan 0.000 0.502 125 S N 1.060 117.238 115.700 0.796 0.000 2.588 125 S HA 0.976 5.446 4.470 -0.000 0.000 0.275 125 S C -1.011 173.542 174.600 -0.078 0.000 1.130 125 S CA -0.857 57.648 58.200 0.509 0.000 0.855 125 S CB 2.150 65.467 63.200 0.196 0.000 1.116 125 S HN 1.164 nan 8.310 nan 0.000 0.472 126 A N 0.703 123.248 122.820 -0.460 0.000 2.589 126 A HA 0.841 5.161 4.320 -0.000 0.000 0.296 126 A C -0.712 176.619 177.584 -0.421 0.000 1.062 126 A CA -0.594 50.999 52.037 -0.740 0.000 0.686 126 A CB 1.487 19.532 19.000 -1.590 0.000 1.282 126 A HN 1.187 nan 8.150 nan 0.000 0.404 127 S N 0.194 115.698 115.700 -0.327 0.000 2.472 127 S HA 0.748 5.218 4.470 -0.000 0.000 0.303 127 S C -0.864 173.589 174.600 -0.246 0.000 1.099 127 S CA -0.366 57.701 58.200 -0.222 0.000 1.077 127 S CB 0.930 64.034 63.200 -0.161 0.000 1.031 127 S HN 1.117 nan 8.310 nan 0.000 0.487 128 V N 6.409 126.188 119.914 -0.224 0.000 2.876 128 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 128 V C -2.204 173.818 176.094 -0.119 0.000 1.085 128 V CA -2.055 60.107 62.300 -0.230 0.000 0.945 128 V CB 2.175 33.755 31.823 -0.404 0.000 1.017 128 V HN 0.769 nan 8.190 nan 0.000 0.428 129 P HA 0.056 nan 4.420 nan 0.000 0.267 129 P C -0.406 176.888 177.300 -0.011 0.000 1.201 129 P CA 0.158 63.234 63.100 -0.040 0.000 0.775 129 P CB 0.495 32.176 31.700 -0.031 0.000 0.854 130 A N 1.975 124.799 122.820 0.008 0.000 2.483 130 A HA 0.422 4.742 4.320 -0.000 0.000 0.238 130 A C 1.571 179.185 177.584 0.050 0.000 1.070 130 A CA 0.670 52.725 52.037 0.030 0.000 0.770 130 A CB -1.300 17.713 19.000 0.021 0.000 1.008 130 A HN 0.880 nan 8.150 nan 0.000 0.497 131 G N 0.195 109.041 108.800 0.077 0.000 2.184 131 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.264 131 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.264 131 G C 0.594 175.608 174.900 0.191 0.000 0.975 131 G CA 1.301 46.473 45.100 0.120 0.000 0.642 131 G HN 1.909 nan 8.290 nan 0.000 0.536 132 T N -0.870 113.779 114.554 0.159 0.000 2.942 132 T HA 0.757 5.107 4.350 -0.000 0.000 0.289 132 T C -0.685 174.136 174.700 0.202 0.000 1.044 132 T CA -0.687 61.548 62.100 0.225 0.000 1.023 132 T CB 1.262 70.186 68.868 0.092 0.000 1.123 132 T HN 0.272 nan 8.240 nan 0.000 0.512 133 F N 2.369 122.328 119.950 0.014 0.000 2.541 133 F HA 0.565 5.092 4.527 -0.000 0.000 0.331 133 F C -1.705 173.949 175.800 -0.244 0.000 1.057 133 F CA -2.390 55.573 58.000 -0.061 0.000 0.975 133 F CB 0.971 40.042 39.000 0.118 0.000 1.246 133 F HN 0.384 nan 8.300 nan 0.000 0.484 134 P HA 0.003 nan 4.420 nan 0.000 0.260 134 P C -0.344 176.892 177.300 -0.106 0.000 1.172 134 P CA 0.122 63.012 63.100 -0.351 0.000 0.760 134 P CB 0.240 31.577 31.700 -0.605 0.000 0.773 135 T N -0.879 113.627 114.554 -0.081 0.000 2.881 135 T HA 0.204 4.554 4.350 -0.000 0.000 0.278 135 T C 1.634 176.373 174.700 0.066 0.000 0.982 135 T CA -0.063 62.043 62.100 0.010 0.000 0.989 135 T CB 0.478 69.340 68.868 -0.009 0.000 1.058 135 T HN 0.360 nan 8.240 nan 0.000 0.529 136 S N 0.742 116.499 115.700 0.094 0.000 2.400 136 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 136 S C 2.281 176.935 174.600 0.090 0.000 1.025 136 S CA 0.732 59.004 58.200 0.120 0.000 0.993 136 S CB -1.150 62.092 63.200 0.070 0.000 0.808 136 S HN 1.056 nan 8.310 nan 0.000 0.478 137 A N 1.339 124.184 122.820 0.041 0.000 2.119 137 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 137 A C 1.328 178.912 177.584 -0.000 0.000 1.153 137 A CA 0.807 52.854 52.037 0.016 0.000 0.692 137 A CB -0.895 18.102 19.000 -0.005 0.000 0.799 137 A HN 0.476 nan 8.150 nan 0.000 0.458 138 T N 1.472 116.015 114.554 -0.018 0.000 2.901 138 T HA 0.390 4.740 4.350 -0.000 0.000 0.301 138 T C -0.019 174.671 174.700 -0.017 0.000 1.012 138 T CA 0.447 62.492 62.100 -0.091 0.000 1.135 138 T CB 0.824 69.559 68.868 -0.223 0.000 0.936 138 T HN 0.229 nan 8.240 nan 0.000 0.539 139 T N 3.324 117.834 114.554 -0.073 0.000 2.856 139 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 139 T C -0.641 174.018 174.700 -0.069 0.000 1.008 139 T CA -0.403 61.713 62.100 0.026 0.000 0.997 139 T CB 0.640 69.526 68.868 0.030 0.000 0.992 139 T HN 0.335 nan 8.240 nan 0.000 0.454 140 F N 2.593 122.621 119.950 0.130 0.000 2.425 140 F HA 0.496 5.023 4.527 -0.000 0.000 0.331 140 F C 0.857 176.831 175.800 0.290 0.000 1.085 140 F CA -0.691 57.432 58.000 0.204 0.000 1.028 140 F CB 1.368 40.538 39.000 0.284 0.000 1.177 140 F HN 0.375 nan 8.300 nan 0.000 0.487 141 N N 3.334 122.291 118.700 0.428 0.000 2.269 141 N HA 0.440 5.180 4.740 -0.000 0.000 0.304 141 N C -2.927 172.605 175.510 0.035 0.000 1.072 141 N CA -1.419 51.764 53.050 0.223 0.000 0.802 141 N CB 2.437 40.948 38.487 0.038 0.000 1.348 141 N HN 0.182 nan 8.380 nan 0.000 0.484 142 P HA 0.326 nan 4.420 nan 0.000 0.283 142 P C -0.871 175.959 177.300 -0.784 0.000 1.278 142 P CA -0.568 61.789 63.100 -1.237 0.000 0.834 142 P CB 1.480 32.106 31.700 -1.790 0.000 1.150 143 V N -1.944 117.417 119.914 -0.923 0.000 2.439 143 V HA 0.406 4.526 4.120 -0.000 0.000 0.277 143 V C -0.106 175.581 176.094 -0.678 0.000 1.008 143 V CA -1.044 60.805 62.300 -0.753 0.000 0.846 143 V CB 0.312 31.537 31.823 -0.998 0.000 1.031 143 V HN 0.370 nan 8.190 nan 0.000 0.441 144 N N 2.369 120.766 118.700 -0.505 0.000 2.237 144 N HA 0.122 4.862 4.740 -0.000 0.000 0.222 144 N C -0.565 174.833 175.510 -0.187 0.000 1.311 144 N CA 0.454 53.305 53.050 -0.331 0.000 0.880 144 N CB 0.515 38.850 38.487 -0.253 0.000 1.106 144 N HN 0.791 nan 8.380 nan 0.000 0.435 145 Y N -0.103 120.178 120.300 -0.032 0.000 2.376 145 Y HA 0.252 4.802 4.550 -0.000 0.000 0.325 145 Y C -1.583 174.360 175.900 0.073 0.000 1.199 145 Y CA -1.952 56.161 58.100 0.021 0.000 1.206 145 Y CB 1.039 39.554 38.460 0.093 0.000 1.229 145 Y HN 0.372 nan 8.280 nan 0.000 0.480 146 P HA 0.018 nan 4.420 nan 0.000 0.260 146 P C 0.211 177.623 177.300 0.187 0.000 1.172 146 P CA 1.758 64.963 63.100 0.176 0.000 0.760 146 P CB 0.215 32.003 31.700 0.146 0.000 0.773 147 G N 2.626 111.523 108.800 0.162 0.000 2.132 147 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.234 147 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.234 147 G C 0.611 175.624 174.900 0.188 0.000 0.989 147 G CA 0.095 45.276 45.100 0.134 0.000 0.676 147 G HN 0.510 nan 8.290 nan 0.000 0.522 148 F N 2.389 122.436 119.950 0.160 0.000 2.043 148 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 148 F C 2.952 178.931 175.800 0.297 0.000 1.121 148 F CA 3.658 61.823 58.000 0.276 0.000 1.199 148 F CB -0.713 38.367 39.000 0.133 0.000 0.968 148 F HN 0.442 nan 8.300 nan 0.000 0.478 149 T N -1.686 113.057 114.554 0.315 0.000 2.649 149 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 149 T C 2.093 176.777 174.700 -0.027 0.000 1.036 149 T CA 2.121 64.318 62.100 0.163 0.000 1.157 149 T CB -1.339 67.629 68.868 0.166 0.000 0.861 149 T HN 0.390 nan 8.240 nan 0.000 0.445 150 S N 1.958 117.629 115.700 -0.048 0.000 2.365 150 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 150 S C 2.136 176.570 174.600 -0.276 0.000 1.039 150 S CA 1.921 60.045 58.200 -0.126 0.000 1.033 150 S CB -0.495 62.646 63.200 -0.098 0.000 0.887 150 S HN 0.548 nan 8.310 nan 0.000 0.447 151 M N -0.456 118.857 119.600 -0.479 0.000 2.435 151 M HA 0.191 4.671 4.480 -0.000 0.000 0.265 151 M C 0.364 175.979 176.300 -1.142 0.000 1.104 151 M CA 0.973 55.729 55.300 -0.907 0.000 1.140 151 M CB 0.003 31.780 32.600 -1.372 0.000 1.372 151 M HN 0.234 nan 8.290 nan 0.000 0.456 152 F N 0.200 119.886 119.950 -0.441 0.000 2.698 152 F HA 0.509 5.036 4.527 -0.000 0.000 0.304 152 F C 1.350 177.008 175.800 -0.238 0.000 1.108 152 F CA -0.236 57.530 58.000 -0.391 0.000 1.263 152 F CB -0.487 38.129 39.000 -0.640 0.000 1.013 152 F HN 0.212 nan 8.300 nan 0.000 0.532 153 G N 1.393 110.133 108.800 -0.101 0.000 2.645 153 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.246 153 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.246 153 G C 0.905 175.831 174.900 0.044 0.000 1.322 153 G CA 0.384 45.468 45.100 -0.027 0.000 0.898 153 G HN 0.429 nan 8.290 nan 0.000 0.573 154 T N -3.494 111.093 114.554 0.055 0.000 3.000 154 T HA 0.448 4.798 4.350 -0.000 0.000 0.248 154 T C 1.258 176.013 174.700 0.092 0.000 1.034 154 T CA 1.688 63.838 62.100 0.082 0.000 1.060 154 T CB -0.039 68.861 68.868 0.054 0.000 0.983 154 T HN 1.901 nan 8.240 nan 0.000 0.482 155 T N 0.384 114.983 114.554 0.075 0.000 2.918 155 T HA 0.525 4.875 4.350 -0.000 0.000 0.286 155 T C 1.299 176.052 174.700 0.089 0.000 1.026 155 T CA -0.109 62.036 62.100 0.075 0.000 1.031 155 T CB 1.823 70.723 68.868 0.053 0.000 1.046 155 T HN 0.125 nan 8.240 nan 0.000 0.479 156 S N 0.781 116.535 115.700 0.090 0.000 2.465 156 S HA -0.117 4.353 4.470 -0.000 0.000 0.241 156 S C 1.626 176.276 174.600 0.082 0.000 1.000 156 S CA 1.048 59.306 58.200 0.097 0.000 0.964 156 S CB -1.043 62.209 63.200 0.087 0.000 0.763 156 S HN 0.818 nan 8.310 nan 0.000 0.512 157 T N 1.697 116.291 114.554 0.066 0.000 3.088 157 T HA 0.134 4.484 4.350 -0.000 0.000 0.259 157 T C 1.567 176.295 174.700 0.047 0.000 1.122 157 T CA 0.925 63.057 62.100 0.053 0.000 1.095 157 T CB -0.164 68.728 68.868 0.042 0.000 0.930 157 T HN 0.531 nan 8.240 nan 0.000 0.508 158 S N 0.858 116.588 115.700 0.050 0.000 2.517 158 S HA 0.102 4.572 4.470 -0.000 0.000 0.214 158 S C 1.925 176.546 174.600 0.036 0.000 0.991 158 S CA -0.378 57.841 58.200 0.032 0.000 0.906 158 S CB 0.176 63.389 63.200 0.022 0.000 0.789 158 S HN 0.278 nan 8.310 nan 0.000 0.513 159 R N 2.635 123.184 120.500 0.081 0.000 2.115 159 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 159 R C 2.621 178.973 176.300 0.085 0.000 1.133 159 R CA 2.043 58.221 56.100 0.131 0.000 0.935 159 R CB -1.852 28.541 30.300 0.155 0.000 0.853 159 R HN 0.615 nan 8.270 nan 0.000 0.433 160 S N 1.532 117.271 115.700 0.065 0.000 2.442 160 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 160 S C 1.594 176.190 174.600 -0.006 0.000 1.007 160 S CA 1.232 59.456 58.200 0.041 0.000 0.965 160 S CB -0.544 62.684 63.200 0.048 0.000 0.773 160 S HN 0.596 nan 8.310 nan 0.000 0.504 161 N N 1.120 119.804 118.700 -0.026 0.000 2.120 161 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 161 N C 1.850 177.302 175.510 -0.096 0.000 1.024 161 N CA 1.333 54.352 53.050 -0.051 0.000 0.852 161 N CB -0.672 37.784 38.487 -0.052 0.000 1.003 161 N HN 0.285 nan 8.380 nan 0.000 0.424 162 Q N 0.572 120.275 119.800 -0.161 0.000 2.084 162 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 162 Q C 0.240 176.115 176.000 -0.209 0.000 0.978 162 Q CA 1.265 56.924 55.803 -0.240 0.000 0.844 162 Q CB 0.034 28.518 28.738 -0.425 0.000 0.898 162 Q HN 0.493 nan 8.270 nan 0.000 0.426 163 V N -3.425 116.395 119.914 -0.156 0.000 3.204 163 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 163 V C 0.366 176.455 176.094 -0.007 0.000 1.328 163 V CA 0.137 62.381 62.300 -0.093 0.000 1.035 163 V CB 1.412 33.163 31.823 -0.119 0.000 1.095 163 V HN 0.111 nan 8.190 nan 0.000 0.442 164 S N 1.819 117.522 115.700 0.004 0.000 2.371 164 S HA 0.304 4.774 4.470 -0.000 0.000 0.219 164 S C 0.867 175.523 174.600 0.093 0.000 1.040 164 S CA 0.726 58.946 58.200 0.033 0.000 0.958 164 S CB -0.415 62.783 63.200 -0.003 0.000 0.860 164 S HN 2.110 nan 8.310 nan 0.000 0.487 165 S N 0.484 116.226 115.700 0.069 0.000 2.661 165 S HA 0.815 5.285 4.470 -0.000 0.000 0.285 165 S C -0.804 173.948 174.600 0.253 0.000 1.138 165 S CA -1.130 57.175 58.200 0.174 0.000 0.855 165 S CB 1.454 64.669 63.200 0.026 0.000 1.136 165 S HN 0.763 nan 8.310 nan 0.000 0.484 166 F N -1.158 118.821 119.950 0.047 0.000 2.650 166 F HA 0.875 5.402 4.527 -0.000 0.000 0.320 166 F C -0.696 175.234 175.800 0.218 0.000 1.091 166 F CA -1.311 56.685 58.000 -0.007 0.000 0.962 166 F CB 1.763 40.662 39.000 -0.167 0.000 1.363 166 F HN 0.809 nan 8.300 nan 0.000 0.482 167 R N 2.042 122.527 120.500 -0.025 0.000 2.518 167 R HA 0.312 4.652 4.340 -0.000 0.000 0.287 167 R C -2.349 173.935 176.300 -0.027 0.000 1.135 167 R CA -0.638 55.438 56.100 -0.041 0.000 0.967 167 R CB 1.319 31.723 30.300 0.173 0.000 1.212 167 R HN 0.884 nan 8.270 nan 0.000 0.422 168 Y N 2.457 122.709 120.300 -0.081 0.000 2.377 168 Y HA 0.196 4.746 4.550 -0.000 0.000 0.330 168 Y C 1.036 176.968 175.900 0.054 0.000 1.108 168 Y CA 1.054 59.151 58.100 -0.006 0.000 1.308 168 Y CB 1.789 40.225 38.460 -0.040 0.000 1.216 168 Y HN 0.818 nan 8.280 nan 0.000 0.518 169 A N 2.601 125.530 122.820 0.182 0.000 1.884 169 A HA 0.205 4.525 4.320 -0.000 0.000 0.212 169 A C 0.585 178.286 177.584 0.195 0.000 1.265 169 A CA 1.001 53.134 52.037 0.159 0.000 0.626 169 A CB -0.382 18.642 19.000 0.040 0.000 0.943 169 A HN 0.608 nan 8.150 nan 0.000 0.466 170 S N -1.798 114.005 115.700 0.172 0.000 2.651 170 S HA 0.774 5.244 4.470 -0.000 0.000 0.279 170 S C -0.927 173.787 174.600 0.190 0.000 1.148 170 S CA -0.731 57.541 58.200 0.121 0.000 0.837 170 S CB 1.368 64.581 63.200 0.022 0.000 1.138 170 S HN 0.194 nan 8.310 nan 0.000 0.478 171 M N 2.645 122.306 119.600 0.103 0.000 2.151 171 M HA 0.450 4.930 4.480 -0.000 0.000 0.290 171 M C -1.496 174.871 176.300 0.112 0.000 0.965 171 M CA -0.406 54.969 55.300 0.125 0.000 0.930 171 M CB 1.766 34.370 32.600 0.007 0.000 1.560 171 M HN 0.695 nan 8.290 nan 0.000 0.438 172 N N 2.215 121.078 118.700 0.271 0.000 2.296 172 N HA 0.578 5.318 4.740 -0.000 0.000 0.294 172 N C -1.562 174.188 175.510 0.400 0.000 1.033 172 N CA -0.332 52.964 53.050 0.410 0.000 0.839 172 N CB 3.529 42.523 38.487 0.844 0.000 1.395 172 N HN 0.459 nan 8.380 nan 0.000 0.479 173 V N 0.667 120.689 119.914 0.179 0.000 2.656 173 V HA 0.910 5.030 4.120 -0.000 0.000 0.307 173 V C -0.272 175.957 176.094 0.225 0.000 1.051 173 V CA -0.352 61.999 62.300 0.085 0.000 0.893 173 V CB 1.571 33.351 31.823 -0.073 0.000 0.999 173 V HN 0.690 nan 8.190 nan 0.000 0.426 174 G N 5.638 114.538 108.800 0.167 0.000 2.481 174 G HA2 0.778 4.738 3.960 -0.000 0.000 0.315 174 G HA3 0.778 4.738 3.960 -0.000 0.000 0.315 174 G C -1.471 173.319 174.900 -0.183 0.000 1.231 174 G CA -0.688 44.498 45.100 0.144 0.000 0.968 174 G HN 0.809 nan 8.290 nan 0.000 0.482 175 I N 0.780 120.999 120.570 -0.584 0.000 2.512 175 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 175 I C -1.539 174.110 176.117 -0.779 0.000 1.069 175 I CA -0.686 60.345 61.300 -0.448 0.000 1.056 175 I CB 2.273 40.133 38.000 -0.233 0.000 1.229 175 I HN 0.416 nan 8.210 nan 0.000 0.429 176 Y N 6.087 126.377 120.300 -0.018 0.000 2.332 176 Y HA 0.417 4.967 4.550 -0.000 0.000 0.326 176 Y C -2.461 173.358 175.900 -0.135 0.000 0.978 176 Y CA -2.883 55.179 58.100 -0.063 0.000 1.205 176 Y CB 1.371 39.822 38.460 -0.015 0.000 1.131 176 Y HN 0.324 nan 8.280 nan 0.000 0.462 177 P HA 0.033 nan 4.420 nan 0.000 0.264 177 P C 0.184 177.415 177.300 -0.115 0.000 1.193 177 P CA 0.481 63.361 63.100 -0.365 0.000 0.763 177 P CB 0.639 31.999 31.700 -0.566 0.000 0.810 178 T N 0.054 114.595 114.554 -0.022 0.000 3.252 178 T HA 0.183 4.532 4.350 -0.000 0.000 0.286 178 T C 0.402 175.141 174.700 0.065 0.000 1.013 178 T CA -0.085 62.037 62.100 0.036 0.000 0.914 178 T CB 0.094 69.005 68.868 0.073 0.000 1.131 178 T HN 0.226 nan 8.240 nan 0.000 0.529 179 S N 2.799 118.548 115.700 0.082 0.000 2.713 179 S HA 0.513 4.983 4.470 -0.000 0.000 0.283 179 S C 0.240 174.892 174.600 0.087 0.000 1.161 179 S CA -1.058 57.225 58.200 0.139 0.000 0.999 179 S CB 0.758 64.138 63.200 0.300 0.000 1.039 179 S HN 0.680 nan 8.310 nan 0.000 0.548 180 N N -0.168 118.603 118.700 0.119 0.000 2.513 180 N HA 0.235 4.975 4.740 -0.000 0.000 0.274 180 N C 0.157 175.770 175.510 0.172 0.000 1.189 180 N CA -0.573 52.537 53.050 0.101 0.000 0.975 180 N CB 0.108 38.652 38.487 0.095 0.000 1.157 180 N HN 0.281 nan 8.380 nan 0.000 0.465 181 L N -0.185 121.120 121.223 0.136 0.000 2.465 181 L HA 0.064 4.404 4.340 -0.000 0.000 0.224 181 L C 1.745 178.865 176.870 0.417 0.000 1.145 181 L CA 0.929 55.913 54.840 0.240 0.000 0.834 181 L CB -0.633 41.482 42.059 0.093 0.000 0.944 181 L HN 0.685 nan 8.230 nan 0.000 0.451 182 M N -1.113 118.629 119.600 0.236 0.000 2.388 182 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 182 M C 1.574 177.925 176.300 0.086 0.000 1.088 182 M CA 1.307 56.693 55.300 0.143 0.000 1.134 182 M CB -0.551 32.100 32.600 0.086 0.000 1.384 182 M HN 0.358 nan 8.290 nan 0.000 0.447 183 Q N -0.578 119.292 119.800 0.116 0.000 2.189 183 Q HA 0.176 4.516 4.340 -0.000 0.000 0.223 183 Q C 0.051 176.060 176.000 0.014 0.000 0.828 183 Q CA -0.380 55.442 55.803 0.032 0.000 0.967 183 Q CB 0.387 29.150 28.738 0.041 0.000 1.139 183 Q HN 0.431 nan 8.270 nan 0.000 0.497 184 F N 1.087 121.073 119.950 0.060 0.000 2.506 184 F HA 0.510 5.037 4.527 -0.000 0.000 0.351 184 F C -0.182 175.660 175.800 0.070 0.000 1.136 184 F CA -0.577 57.484 58.000 0.103 0.000 1.298 184 F CB 0.521 39.650 39.000 0.214 0.000 1.145 184 F HN -0.116 nan 8.300 nan 0.000 0.593 185 A N 2.706 125.372 122.820 -0.256 0.000 2.605 185 A HA 0.807 5.127 4.320 -0.000 0.000 0.294 185 A C -0.251 177.271 177.584 -0.104 0.000 1.062 185 A CA -0.189 51.642 52.037 -0.344 0.000 0.682 185 A CB 0.828 19.663 19.000 -0.275 0.000 1.278 185 A HN 2.482 nan 8.150 nan 0.000 0.410 186 G N -0.396 108.384 108.800 -0.034 0.000 2.384 186 G HA2 0.605 4.565 3.960 -0.000 0.000 0.668 186 G HA3 0.605 4.565 3.960 -0.000 0.000 0.668 186 G C -0.423 174.556 174.900 0.132 0.000 1.280 186 G CA 0.328 45.436 45.100 0.013 0.000 0.992 186 G HN 2.596 nan 8.290 nan 0.000 0.512 187 S N -1.396 114.370 115.700 0.110 0.000 2.541 187 S HA 0.791 5.261 4.470 -0.000 0.000 0.271 187 S C -0.729 173.961 174.600 0.149 0.000 1.133 187 S CA -0.850 57.438 58.200 0.147 0.000 0.876 187 S CB 1.980 65.235 63.200 0.092 0.000 1.105 187 S HN 1.115 nan 8.310 nan 0.000 0.470 188 I N 2.023 122.707 120.570 0.189 0.000 2.377 188 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 188 I C -0.381 175.859 176.117 0.205 0.000 0.987 188 I CA -0.373 61.041 61.300 0.190 0.000 1.185 188 I CB 1.990 40.129 38.000 0.231 0.000 1.341 188 I HN 0.654 nan 8.210 nan 0.000 0.455 189 T N 5.297 119.955 114.554 0.173 0.000 2.861 189 T HA 0.694 5.044 4.350 -0.000 0.000 0.287 189 T C -0.528 174.331 174.700 0.265 0.000 1.003 189 T CA -0.599 61.664 62.100 0.272 0.000 0.977 189 T CB 2.267 71.318 68.868 0.305 0.000 0.996 189 T HN 0.249 nan 8.240 nan 0.000 0.448 190 V N 2.813 122.957 119.914 0.383 0.000 2.808 190 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 190 V C -1.450 174.882 176.094 0.397 0.000 1.099 190 V CA -1.128 61.286 62.300 0.190 0.000 0.920 190 V CB 1.837 33.665 31.823 0.007 0.000 1.014 190 V HN 1.075 nan 8.190 nan 0.000 0.425 191 W N 2.361 123.675 121.300 0.024 0.000 3.075 191 W HA 0.839 5.499 4.660 -0.000 0.000 0.334 191 W C -1.398 175.126 176.519 0.008 0.000 1.243 191 W CA -1.134 56.227 57.345 0.028 0.000 1.170 191 W CB 1.400 30.888 29.460 0.047 0.000 1.452 191 W HN 0.341 nan 8.180 nan 0.000 0.572 192 K N 1.494 121.977 120.400 0.138 0.000 2.206 192 K HA 0.598 4.918 4.320 -0.000 0.000 0.264 192 K C -1.260 175.401 176.600 0.103 0.000 0.967 192 K CA -0.599 55.696 56.287 0.012 0.000 0.844 192 K CB 1.934 34.433 32.500 -0.002 0.000 1.099 192 K HN 0.553 nan 8.250 nan 0.000 0.441 193 C N 4.484 123.811 119.300 0.045 0.000 2.303 193 C HA 0.403 4.863 4.460 -0.000 0.000 0.326 193 C C -2.065 172.970 174.990 0.075 0.000 1.285 193 C CA -2.005 57.082 59.018 0.114 0.000 1.675 193 C CB 0.530 28.347 27.740 0.127 0.000 2.289 193 C HN 0.656 nan 8.230 nan 0.000 0.512 194 P HA 0.089 nan 4.420 nan 0.000 0.226 194 P C -0.295 177.062 177.300 0.096 0.000 1.783 194 P CA 0.325 63.463 63.100 0.063 0.000 0.980 194 P CB -0.118 31.614 31.700 0.053 0.000 1.967 195 V N 2.503 122.506 119.914 0.147 0.000 2.583 195 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 195 V C 0.815 177.169 176.094 0.434 0.000 1.051 195 V CA 0.201 62.637 62.300 0.227 0.000 1.010 195 V CB 0.988 32.966 31.823 0.259 0.000 0.988 195 V HN 0.279 nan 8.190 nan 0.000 0.478 196 K N 3.439 124.019 120.400 0.299 0.000 2.443 196 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 196 K C -1.490 175.091 176.600 -0.032 0.000 0.972 196 K CA -1.036 55.476 56.287 0.374 0.000 0.833 196 K CB 2.384 34.997 32.500 0.189 0.000 1.317 196 K HN 0.414 nan 8.250 nan 0.000 0.441 197 L N 0.912 122.080 121.223 -0.091 0.000 2.296 197 L HA 0.608 4.948 4.340 -0.000 0.000 0.286 197 L C -0.649 176.177 176.870 -0.073 0.000 1.023 197 L CA 0.337 54.995 54.840 -0.304 0.000 0.812 197 L CB 1.071 42.831 42.059 -0.498 0.000 1.223 197 L HN 0.674 nan 8.230 nan 0.000 0.421 198 S N 2.708 118.367 115.700 -0.069 0.000 2.656 198 S HA 0.822 5.292 4.470 -0.000 0.000 0.273 198 S C -0.525 174.097 174.600 0.036 0.000 1.168 198 S CA 0.072 58.286 58.200 0.023 0.000 0.817 198 S CB 1.216 64.422 63.200 0.010 0.000 1.146 198 S HN 1.096 nan 8.310 nan 0.000 0.475 199 T N -0.746 113.840 114.554 0.052 0.000 2.927 199 T HA 0.759 5.109 4.350 -0.000 0.000 0.281 199 T C -0.536 174.155 174.700 -0.015 0.000 0.998 199 T CA -0.620 61.484 62.100 0.007 0.000 1.019 199 T CB 1.259 70.118 68.868 -0.015 0.000 1.061 199 T HN 1.230 nan 8.240 nan 0.000 0.518 200 V N 2.864 122.763 119.914 -0.024 0.000 2.612 200 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 200 V C -1.214 174.917 176.094 0.061 0.000 1.059 200 V CA -0.745 61.547 62.300 -0.012 0.000 0.886 200 V CB 1.787 33.566 31.823 -0.072 0.000 1.007 200 V HN 1.202 nan 8.190 nan 0.000 0.426 201 Q N 6.361 126.225 119.800 0.107 0.000 2.290 201 Q HA 0.768 5.108 4.340 -0.000 0.000 0.259 201 Q C -1.205 174.971 176.000 0.292 0.000 0.941 201 Q CA -0.614 55.306 55.803 0.196 0.000 0.912 201 Q CB 1.983 30.770 28.738 0.082 0.000 1.244 201 Q HN 0.796 nan 8.270 nan 0.000 0.441 202 F N -0.271 119.662 119.950 -0.027 0.000 2.581 202 F HA 0.725 5.252 4.527 -0.000 0.000 0.311 202 F C -3.060 172.728 175.800 -0.020 0.000 1.113 202 F CA -3.585 54.402 58.000 -0.022 0.000 0.935 202 F CB 0.837 39.823 39.000 -0.023 0.000 1.232 202 F HN 0.388 nan 8.300 nan 0.000 0.445 203 P HA 0.382 nan 4.420 nan 0.000 0.275 203 P C -0.916 176.148 177.300 -0.393 0.000 1.228 203 P CA -0.181 62.744 63.100 -0.291 0.000 0.786 203 P CB 2.035 33.663 31.700 -0.121 0.000 0.927 204 V N -1.087 118.619 119.914 -0.347 0.000 2.789 204 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 204 V C -0.554 175.455 176.094 -0.142 0.000 1.073 204 V CA -1.339 60.804 62.300 -0.261 0.000 0.921 204 V CB 1.666 33.302 31.823 -0.311 0.000 1.009 204 V HN 0.654 nan 8.190 nan 0.000 0.426 205 A N 3.923 126.690 122.820 -0.088 0.000 2.279 205 A HA 0.844 5.164 4.320 -0.000 0.000 0.306 205 A C 0.463 178.018 177.584 -0.047 0.000 1.300 205 A CA 0.318 52.320 52.037 -0.058 0.000 0.925 205 A CB -0.265 18.713 19.000 -0.038 0.000 1.152 205 A HN 1.601 nan 8.150 nan 0.000 0.544 206 T N -1.051 113.475 114.554 -0.047 0.000 2.716 206 T HA 0.595 4.945 4.350 -0.000 0.000 0.286 206 T C -1.309 173.373 174.700 -0.030 0.000 1.052 206 T CA -0.713 61.365 62.100 -0.036 0.000 1.024 206 T CB 1.820 70.664 68.868 -0.041 0.000 1.349 206 T HN 0.354 nan 8.240 nan 0.000 0.525 207 D N 2.454 122.840 120.400 -0.024 0.000 2.454 207 D HA 0.396 5.036 4.640 -0.000 0.000 0.247 207 D C -1.918 174.371 176.300 -0.019 0.000 1.129 207 D CA -0.971 53.017 54.000 -0.020 0.000 0.877 207 D CB 1.192 41.982 40.800 -0.015 0.000 1.082 207 D HN 0.526 nan 8.370 nan 0.000 0.537 208 P HA 0.419 nan 4.420 nan 0.000 0.276 208 P C -0.697 176.584 177.300 -0.033 0.000 1.244 208 P CA -0.619 62.467 63.100 -0.024 0.000 0.801 208 P CB 1.042 32.729 31.700 -0.022 0.000 1.006 209 A N 1.577 124.374 122.820 -0.037 0.000 2.388 209 A HA 0.574 4.894 4.320 -0.000 0.000 0.257 209 A C 0.613 178.161 177.584 -0.061 0.000 1.095 209 A CA 0.117 52.123 52.037 -0.052 0.000 0.791 209 A CB -0.171 18.798 19.000 -0.051 0.000 1.029 209 A HN 0.793 nan 8.150 nan 0.000 0.489 210 T N -1.466 113.037 114.554 -0.084 0.000 2.841 210 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 210 T C -0.397 174.215 174.700 -0.146 0.000 1.166 210 T CA -0.052 61.992 62.100 -0.093 0.000 1.007 210 T CB 1.323 70.145 68.868 -0.078 0.000 1.253 210 T HN 1.435 nan 8.240 nan 0.000 0.511 211 S N 0.634 116.248 115.700 -0.144 0.000 2.516 211 S HA 0.521 4.991 4.470 -0.000 0.000 0.268 211 S C 0.059 174.547 174.600 -0.187 0.000 1.251 211 S CA -0.630 57.443 58.200 -0.212 0.000 1.153 211 S CB 0.408 63.522 63.200 -0.144 0.000 1.009 211 S HN 0.833 nan 8.310 nan 0.000 0.479 212 S N 2.754 118.303 115.700 -0.252 0.000 2.568 212 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 212 S C -0.335 174.268 174.600 0.005 0.000 1.338 212 S CA -0.433 57.699 58.200 -0.113 0.000 1.045 212 S CB 0.192 63.344 63.200 -0.079 0.000 0.873 212 S HN 0.836 nan 8.310 nan 0.000 0.516 213 L N 6.612 127.860 121.223 0.040 0.000 2.362 213 L HA 0.831 5.171 4.340 -0.000 0.000 0.275 213 L C -0.940 175.935 176.870 0.008 0.000 0.998 213 L CA -0.500 54.378 54.840 0.064 0.000 0.820 213 L CB 1.504 43.568 42.059 0.008 0.000 1.270 213 L HN 0.487 nan 8.230 nan 0.000 0.415 214 V N 0.456 120.369 119.914 -0.002 0.000 3.188 214 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 214 V C -0.317 175.696 176.094 -0.136 0.000 1.232 214 V CA -1.052 61.181 62.300 -0.112 0.000 1.043 214 V CB 1.375 33.182 31.823 -0.027 0.000 1.068 214 V HN 0.841 nan 8.190 nan 0.000 0.439 215 H N 0.433 119.486 119.070 -0.029 0.000 2.897 215 H HA 0.564 5.120 4.556 -0.000 0.000 0.347 215 H C 0.317 175.575 175.328 -0.117 0.000 1.068 215 H CA 1.578 57.585 56.048 -0.068 0.000 1.426 215 H CB 0.957 30.677 29.762 -0.069 0.000 1.410 215 H HN 0.991 nan 8.280 nan 0.000 0.597 216 T N 2.044 116.593 114.554 -0.009 0.000 2.816 216 T HA 0.461 4.811 4.350 -0.000 0.000 0.299 216 T C -1.705 172.883 174.700 -0.187 0.000 1.230 216 T CA -0.814 61.214 62.100 -0.121 0.000 1.007 216 T CB 0.946 69.739 68.868 -0.125 0.000 1.289 216 T HN 0.244 nan 8.240 nan 0.000 0.508 217 L N 2.796 123.867 121.223 -0.252 0.000 2.341 217 L HA 0.721 5.061 4.340 -0.000 0.000 0.278 217 L C -0.393 176.339 176.870 -0.231 0.000 1.005 217 L CA -0.412 54.240 54.840 -0.312 0.000 0.818 217 L CB 1.827 43.614 42.059 -0.454 0.000 1.259 217 L HN 0.570 nan 8.230 nan 0.000 0.418 218 V N 1.945 121.755 119.914 -0.173 0.000 2.966 218 V HA 0.687 4.807 4.120 -0.000 0.000 0.317 218 V C 1.044 177.096 176.094 -0.069 0.000 1.070 218 V CA -0.102 62.138 62.300 -0.102 0.000 1.008 218 V CB 1.174 32.965 31.823 -0.054 0.000 1.070 218 V HN 0.917 nan 8.190 nan 0.000 0.457 219 G N 1.034 109.814 108.800 -0.033 0.000 2.168 219 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 219 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 219 G C 0.585 175.491 174.900 0.010 0.000 0.997 219 G CA 0.432 45.537 45.100 0.009 0.000 0.708 219 G HN 0.529 nan 8.290 nan 0.000 0.520 220 L N 1.979 123.170 121.223 -0.053 0.000 2.007 220 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 220 L C 2.774 179.670 176.870 0.042 0.000 1.073 220 L CA 2.653 57.438 54.840 -0.093 0.000 0.744 220 L CB -1.244 40.649 42.059 -0.276 0.000 0.898 220 L HN 0.709 nan 8.230 nan 0.000 0.435 221 N N -0.182 118.543 118.700 0.042 0.000 2.513 221 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 221 N C 1.587 177.206 175.510 0.182 0.000 1.056 221 N CA 1.196 54.326 53.050 0.134 0.000 0.907 221 N CB -0.485 38.044 38.487 0.070 0.000 0.954 221 N HN 0.341 nan 8.380 nan 0.000 0.445 222 G N 1.003 109.904 108.800 0.168 0.000 2.479 222 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 222 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 222 G C 1.570 176.688 174.900 0.362 0.000 1.115 222 G CA 0.527 45.751 45.100 0.207 0.000 0.757 222 G HN 0.272 nan 8.290 nan 0.000 0.560 223 V N 1.343 121.500 119.914 0.405 0.000 2.407 223 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 223 V C 2.874 179.377 176.094 0.682 0.000 1.055 223 V CA 1.512 64.146 62.300 0.557 0.000 1.049 223 V CB -0.314 31.826 31.823 0.529 0.000 0.662 223 V HN 0.427 nan 8.190 nan 0.000 0.455 224 L N -0.030 121.502 121.223 0.514 0.000 2.046 224 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 224 L C 1.343 178.330 176.870 0.194 0.000 1.077 224 L CA 1.346 56.487 54.840 0.502 0.000 0.747 224 L CB -0.893 41.294 42.059 0.213 0.000 0.896 224 L HN 0.355 nan 8.230 nan 0.000 0.432 225 A N 0.218 123.044 122.820 0.010 0.000 2.306 225 A HA 0.502 4.822 4.320 -0.000 0.000 0.314 225 A C -0.065 177.342 177.584 -0.294 0.000 1.164 225 A CA -0.479 51.381 52.037 -0.296 0.000 0.822 225 A CB 1.060 19.897 19.000 -0.271 0.000 1.130 225 A HN -0.053 nan 8.150 nan 0.000 0.496 226 V N 2.927 122.589 119.914 -0.421 0.000 2.420 226 V HA 0.208 4.328 4.120 -0.000 0.000 0.274 226 V C 1.490 177.001 176.094 -0.971 0.000 1.003 226 V CA 0.390 62.089 62.300 -1.000 0.000 1.092 226 V CB -0.715 30.831 31.823 -0.462 0.000 1.002 226 V HN 1.065 nan 8.190 nan 0.000 0.473 227 G N 6.582 114.443 108.800 -1.564 0.000 2.464 227 G HA2 0.104 4.064 3.960 -0.000 0.000 0.231 227 G HA3 0.104 4.064 3.960 -0.000 0.000 0.231 227 G C -1.232 173.464 174.900 -0.340 0.000 1.267 227 G CA -0.551 44.112 45.100 -0.728 0.000 0.863 227 G HN 0.627 nan 8.290 nan 0.000 0.559 228 P HA -0.066 nan 4.420 nan 0.000 0.215 228 P C 0.584 177.868 177.300 -0.027 0.000 1.153 228 P CA 0.921 63.971 63.100 -0.084 0.000 0.853 228 P CB 0.312 31.983 31.700 -0.049 0.000 0.788 229 D N 0.602 121.013 120.400 0.019 0.000 2.441 229 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 229 D C -0.174 176.213 176.300 0.145 0.000 1.156 229 D CA 0.129 54.174 54.000 0.075 0.000 0.896 229 D CB -0.315 40.535 40.800 0.084 0.000 1.028 229 D HN 0.237 nan 8.370 nan 0.000 0.509 230 N N 1.054 119.840 118.700 0.143 0.000 2.825 230 N HA 0.394 5.134 4.740 -0.000 0.000 0.253 230 N C -1.656 174.001 175.510 0.244 0.000 1.426 230 N CA -0.863 52.332 53.050 0.241 0.000 0.851 230 N CB 1.014 39.654 38.487 0.255 0.000 1.470 230 N HN 0.110 nan 8.380 nan 0.000 0.517 231 F N 0.082 120.102 119.950 0.116 0.000 2.482 231 F HA 0.786 5.313 4.527 -0.000 0.000 0.331 231 F C -1.125 174.728 175.800 0.088 0.000 1.115 231 F CA -0.239 57.808 58.000 0.078 0.000 0.955 231 F CB 1.686 40.720 39.000 0.056 0.000 1.136 231 F HN 0.510 nan 8.300 nan 0.000 0.452 232 S N 4.214 119.703 115.700 -0.353 0.000 2.571 232 S HA 0.596 5.066 4.470 -0.000 0.000 0.284 232 S C -1.489 172.857 174.600 -0.424 0.000 1.128 232 S CA -0.607 57.474 58.200 -0.197 0.000 0.970 232 S CB 1.841 65.005 63.200 -0.059 0.000 1.039 232 S HN 0.739 nan 8.310 nan 0.000 0.485 233 E N 0.780 120.865 120.200 -0.191 0.000 2.416 233 E HA 0.457 4.807 4.350 -0.000 0.000 0.280 233 E C -0.903 175.727 176.600 0.050 0.000 1.055 233 E CA -0.483 55.838 56.400 -0.132 0.000 0.825 233 E CB 1.631 31.201 29.700 -0.217 0.000 1.312 233 E HN 0.399 nan 8.360 nan 0.000 0.452 234 S N 2.378 118.120 115.700 0.071 0.000 2.552 234 S HA 0.050 4.520 4.470 -0.000 0.000 0.289 234 S C 1.029 175.753 174.600 0.205 0.000 1.304 234 S CA 0.087 58.391 58.200 0.173 0.000 1.063 234 S CB -0.125 63.195 63.200 0.200 0.000 0.848 234 S HN 0.528 nan 8.310 nan 0.000 0.499 235 F N 5.759 125.796 119.950 0.146 0.000 2.032 235 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 235 F C 1.809 177.601 175.800 -0.014 0.000 1.125 235 F CA 2.312 60.363 58.000 0.085 0.000 1.202 235 F CB -0.946 38.140 39.000 0.143 0.000 0.958 235 F HN 0.698 nan 8.300 nan 0.000 0.491 236 I N 0.984 121.351 120.570 -0.339 0.000 2.367 236 I HA -0.356 3.814 4.170 -0.000 0.000 0.256 236 I C 2.112 177.953 176.117 -0.461 0.000 1.132 236 I CA 1.828 62.699 61.300 -0.714 0.000 1.397 236 I CB -0.653 36.689 38.000 -1.097 0.000 1.074 236 I HN 0.262 nan 8.210 nan 0.000 0.435 237 K N 0.443 120.691 120.400 -0.253 0.000 2.365 237 K HA 0.229 4.549 4.320 -0.000 0.000 0.197 237 K C 1.253 177.775 176.600 -0.131 0.000 1.042 237 K CA 0.582 56.786 56.287 -0.138 0.000 0.987 237 K CB -0.341 32.143 32.500 -0.027 0.000 0.779 237 K HN 0.535 nan 8.250 nan 0.000 0.484 238 G N 1.448 110.121 108.800 -0.210 0.000 2.682 238 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 238 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 238 G C -0.592 174.263 174.900 -0.075 0.000 1.333 238 G CA -0.152 44.824 45.100 -0.207 0.000 0.904 238 G HN 0.327 nan 8.290 nan 0.000 0.569 239 V N -0.996 118.824 119.914 -0.158 0.000 3.174 239 V HA 0.683 4.803 4.120 -0.000 0.000 0.280 239 V C -1.593 174.404 176.094 -0.161 0.000 1.554 239 V CA -0.016 62.179 62.300 -0.175 0.000 1.016 239 V CB 1.805 33.451 31.823 -0.295 0.000 1.197 239 V HN 2.091 nan 8.190 nan 0.000 0.453 240 F N 4.646 124.439 119.950 -0.262 0.000 2.563 240 F HA 0.929 5.456 4.527 -0.000 0.000 0.316 240 F C -0.328 175.370 175.800 -0.171 0.000 1.076 240 F CA 0.569 58.481 58.000 -0.147 0.000 0.921 240 F CB 2.153 41.130 39.000 -0.038 0.000 1.209 240 F HN 0.898 nan 8.300 nan 0.000 0.462 241 S N 3.444 118.353 115.700 -1.319 0.000 2.595 241 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 241 S C -2.083 171.979 174.600 -0.898 0.000 1.145 241 S CA -0.678 56.930 58.200 -0.987 0.000 0.825 241 S CB 1.502 64.389 63.200 -0.522 0.000 1.107 241 S HN 1.001 nan 8.310 nan 0.000 0.461 242 Q N 1.012 120.494 119.800 -0.528 0.000 2.615 242 Q HA 0.754 5.094 4.340 -0.000 0.000 0.298 242 Q C -1.309 174.551 176.000 -0.233 0.000 1.023 242 Q CA -0.765 54.846 55.803 -0.321 0.000 0.768 242 Q CB 1.251 29.838 28.738 -0.253 0.000 1.500 242 Q HN 0.526 nan 8.270 nan 0.000 0.441 243 S N -0.886 114.703 115.700 -0.185 0.000 2.542 243 S HA 0.903 5.373 4.470 -0.000 0.000 0.293 243 S C -1.322 173.178 174.600 -0.166 0.000 1.089 243 S CA 0.070 58.172 58.200 -0.165 0.000 0.961 243 S CB 1.274 64.384 63.200 -0.149 0.000 1.062 243 S HN 0.904 nan 8.310 nan 0.000 0.483 244 A N 1.725 124.457 122.820 -0.146 0.000 2.322 244 A HA 0.657 4.977 4.320 -0.000 0.000 0.327 244 A C 0.137 177.710 177.584 -0.020 0.000 1.134 244 A CA -0.618 51.364 52.037 -0.091 0.000 0.831 244 A CB 0.625 19.526 19.000 -0.164 0.000 1.288 244 A HN 1.032 nan 8.150 nan 0.000 0.472 245 C N 1.398 120.754 119.300 0.093 0.000 2.596 245 C HA 0.198 4.658 4.460 -0.000 0.000 0.414 245 C C 1.262 176.181 174.990 -0.118 0.000 1.396 245 C CA 0.320 59.260 59.018 -0.129 0.000 1.698 245 C CB -1.182 26.272 27.740 -0.477 0.000 2.572 245 C HN 0.902 nan 8.230 nan 0.000 0.604 246 N N 2.643 121.245 118.700 -0.162 0.000 2.295 246 N HA 0.199 4.939 4.740 -0.000 0.000 0.221 246 N C -0.436 175.008 175.510 -0.110 0.000 1.129 246 N CA 0.109 53.096 53.050 -0.105 0.000 0.836 246 N CB 0.041 38.474 38.487 -0.090 0.000 1.040 246 N HN 0.672 nan 8.380 nan 0.000 0.494 247 E N 0.354 120.449 120.200 -0.175 0.000 2.288 247 E HA 0.258 4.608 4.350 -0.000 0.000 0.268 247 E C -1.717 174.816 176.600 -0.112 0.000 0.885 247 E CA -1.952 54.358 56.400 -0.150 0.000 0.767 247 E CB 2.303 31.880 29.700 -0.204 0.000 1.220 247 E HN -0.008 nan 8.360 nan 0.000 0.427 248 P HA -0.144 nan 4.420 nan 0.000 0.215 248 P C -0.179 177.170 177.300 0.082 0.000 1.157 248 P CA 1.237 64.356 63.100 0.031 0.000 0.868 248 P CB 0.568 32.283 31.700 0.025 0.000 0.788 249 N N -1.646 117.082 118.700 0.047 0.000 2.402 249 N HA 0.415 5.155 4.740 -0.000 0.000 0.294 249 N C -1.049 174.512 175.510 0.085 0.000 1.203 249 N CA -0.586 52.551 53.050 0.145 0.000 0.838 249 N CB 0.566 39.097 38.487 0.073 0.000 1.306 249 N HN -0.194 nan 8.380 nan 0.000 0.510 250 F N 1.141 121.015 119.950 -0.125 0.000 2.404 250 F HA 0.381 4.908 4.527 -0.000 0.000 0.358 250 F C 0.474 176.127 175.800 -0.245 0.000 1.120 250 F CA -0.418 57.475 58.000 -0.178 0.000 1.144 250 F CB 0.563 39.440 39.000 -0.205 0.000 1.133 250 F HN 0.202 nan 8.300 nan 0.000 0.495 251 Q N 1.695 121.411 119.800 -0.140 0.000 2.297 251 Q HA 0.545 4.885 4.340 -0.000 0.000 0.269 251 Q C -1.283 174.603 176.000 -0.190 0.000 1.051 251 Q CA -0.872 54.829 55.803 -0.170 0.000 0.869 251 Q CB 1.839 30.526 28.738 -0.084 0.000 1.346 251 Q HN 0.332 nan 8.270 nan 0.000 0.457 252 F N 1.675 121.605 119.950 -0.034 0.000 2.411 252 F HA 0.282 4.809 4.527 -0.000 0.000 0.355 252 F C 0.163 175.900 175.800 -0.104 0.000 1.117 252 F CA -0.813 57.142 58.000 -0.075 0.000 1.139 252 F CB 0.600 39.606 39.000 0.011 0.000 1.120 252 F HN 0.294 nan 8.300 nan 0.000 0.493 253 N N 3.695 122.364 118.700 -0.051 0.000 2.456 253 N HA 0.159 4.899 4.740 -0.000 0.000 0.288 253 N C -0.524 175.134 175.510 0.247 0.000 1.059 253 N CA -0.523 52.515 53.050 -0.019 0.000 0.946 253 N CB 1.322 39.655 38.487 -0.257 0.000 1.150 253 N HN 0.474 nan 8.380 nan 0.000 0.479 254 D N 0.944 121.512 120.400 0.280 0.000 2.358 254 D HA 0.221 4.861 4.640 -0.000 0.000 0.244 254 D C 0.727 177.242 176.300 0.359 0.000 1.163 254 D CA -0.126 54.045 54.000 0.284 0.000 0.945 254 D CB 1.362 42.271 40.800 0.182 0.000 1.152 254 D HN 0.231 nan 8.370 nan 0.000 0.451 255 I N 0.861 121.583 120.570 0.253 0.000 2.581 255 I HA 0.170 4.340 4.170 -0.000 0.000 0.288 255 I C 0.464 176.665 176.117 0.140 0.000 1.047 255 I CA -0.300 61.106 61.300 0.176 0.000 1.374 255 I CB 0.410 38.497 38.000 0.145 0.000 1.423 255 I HN 0.118 nan 8.210 nan 0.000 0.549 256 L N 5.673 126.960 121.223 0.108 0.000 2.329 256 L HA 0.448 4.788 4.340 -0.000 0.000 0.279 256 L C 0.097 177.023 176.870 0.092 0.000 1.014 256 L CA -0.636 54.260 54.840 0.094 0.000 0.814 256 L CB 1.490 43.578 42.059 0.049 0.000 1.257 256 L HN 0.528 nan 8.230 nan 0.000 0.424 257 Q N 0.944 120.802 119.800 0.098 0.000 2.241 257 Q HA 0.428 4.768 4.340 -0.000 0.000 0.262 257 Q C 0.527 176.582 176.000 0.092 0.000 1.014 257 Q CA -0.430 55.429 55.803 0.092 0.000 0.885 257 Q CB 1.988 30.776 28.738 0.083 0.000 1.311 257 Q HN 0.873 nan 8.270 nan 0.000 0.461 258 G N 1.381 110.232 108.800 0.086 0.000 2.323 258 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 258 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 258 G C -0.128 174.821 174.900 0.082 0.000 1.040 258 G CA 0.179 45.327 45.100 0.079 0.000 0.942 258 G HN 0.519 nan 8.290 nan 0.000 0.506 259 I N 0.037 120.657 120.570 0.083 0.000 2.833 259 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 259 I C 1.246 177.406 176.117 0.072 0.000 1.287 259 I CA -0.775 60.569 61.300 0.073 0.000 1.046 259 I CB 1.100 39.136 38.000 0.060 0.000 1.612 259 I HN 0.012 nan 8.210 nan 0.000 0.585 260 Q N 1.076 120.919 119.800 0.070 0.000 2.079 260 Q HA 0.072 4.412 4.340 -0.000 0.000 0.200 260 Q C 0.628 176.673 176.000 0.074 0.000 0.974 260 Q CA 1.158 57.005 55.803 0.074 0.000 0.840 260 Q CB 0.184 28.960 28.738 0.064 0.000 0.898 260 Q HN 0.437 nan 8.270 nan 0.000 0.430 261 T N -0.180 114.404 114.554 0.050 0.000 2.894 261 T HA 0.612 4.962 4.350 -0.000 0.000 0.309 261 T C -1.460 173.236 174.700 -0.007 0.000 1.208 261 T CA -0.611 61.509 62.100 0.034 0.000 1.016 261 T CB 1.048 69.943 68.868 0.046 0.000 1.192 261 T HN -0.058 nan 8.240 nan 0.000 0.491 262 L N 4.181 125.374 121.223 -0.050 0.000 2.356 262 L HA 0.554 4.894 4.340 -0.000 0.000 0.277 262 L C -2.312 174.502 176.870 -0.094 0.000 0.996 262 L CA -2.329 52.458 54.840 -0.089 0.000 0.822 262 L CB 1.954 43.915 42.059 -0.163 0.000 1.256 262 L HN 0.408 nan 8.230 nan 0.000 0.413 263 P HA 0.242 nan 4.420 nan 0.000 0.272 263 P C -2.700 174.579 177.300 -0.036 0.000 1.240 263 P CA -1.420 61.633 63.100 -0.077 0.000 0.791 263 P CB 0.008 31.652 31.700 -0.093 0.000 0.978 264 P HA 0.127 nan 4.420 nan 0.000 0.274 264 P C -0.367 176.940 177.300 0.011 0.000 1.246 264 P CA -0.236 62.869 63.100 0.008 0.000 0.795 264 P CB 0.284 31.998 31.700 0.024 0.000 1.006 265 A N 1.984 124.817 122.820 0.022 0.000 2.498 265 A HA 0.168 4.488 4.320 -0.000 0.000 0.239 265 A C 0.676 178.279 177.584 0.030 0.000 1.068 265 A CA 0.352 52.403 52.037 0.023 0.000 0.766 265 A CB -1.093 17.922 19.000 0.025 0.000 1.003 265 A HN 0.714 nan 8.150 nan 0.000 0.497 266 N N -1.511 117.207 118.700 0.031 0.000 2.994 266 N HA -0.142 4.598 4.740 -0.000 0.000 0.221 266 N C -0.585 174.961 175.510 0.060 0.000 0.900 266 N CA 1.208 54.283 53.050 0.043 0.000 1.008 266 N CB -2.008 36.507 38.487 0.046 0.000 1.053 266 N HN 0.556 nan 8.380 nan 0.000 0.580 267 V N 1.128 121.064 119.914 0.036 0.000 2.448 267 V HA 0.620 4.740 4.120 -0.000 0.000 0.295 267 V C 0.441 176.520 176.094 -0.025 0.000 1.025 267 V CA -0.699 61.609 62.300 0.014 0.000 0.859 267 V CB 1.935 33.742 31.823 -0.027 0.000 0.988 267 V HN 0.346 nan 8.190 nan 0.000 0.431 268 S N 5.228 120.905 115.700 -0.038 0.000 2.523 268 S HA 0.592 5.062 4.470 -0.000 0.000 0.275 268 S C -0.376 174.170 174.600 -0.089 0.000 1.281 268 S CA -0.552 57.622 58.200 -0.044 0.000 1.050 268 S CB 1.306 64.495 63.200 -0.018 0.000 0.937 268 S HN 0.642 nan 8.310 nan 0.000 0.492 269 L N 3.846 125.030 121.223 -0.066 0.000 2.473 269 L HA 0.512 4.852 4.340 -0.000 0.000 0.265 269 L C 1.565 178.382 176.870 -0.088 0.000 1.243 269 L CA 2.038 56.830 54.840 -0.081 0.000 0.822 269 L CB -0.809 41.223 42.059 -0.046 0.000 1.101 269 L HN 1.212 nan 8.230 nan 0.000 0.507 270 G N 0.770 109.512 108.800 -0.097 0.000 2.480 270 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.246 270 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.246 270 G C 1.290 176.120 174.900 -0.118 0.000 1.073 270 G CA 1.234 46.282 45.100 -0.086 0.000 0.643 270 G HN 1.032 nan 8.290 nan 0.000 0.525 271 S N 0.500 116.104 115.700 -0.159 0.000 2.474 271 S HA -0.007 4.463 4.470 -0.000 0.000 0.235 271 S C 2.425 176.822 174.600 -0.338 0.000 0.997 271 S CA 2.418 60.468 58.200 -0.250 0.000 0.949 271 S CB -0.406 62.599 63.200 -0.325 0.000 0.766 271 S HN 1.348 nan 8.310 nan 0.000 0.517 272 T N -3.525 110.871 114.554 -0.262 0.000 3.037 272 T HA 0.418 4.768 4.350 -0.000 0.000 0.252 272 T C 1.735 176.332 174.700 -0.172 0.000 1.073 272 T CA 1.025 62.983 62.100 -0.238 0.000 1.091 272 T CB -0.135 68.604 68.868 -0.215 0.000 0.935 272 T HN 0.759 nan 8.240 nan 0.000 0.488 273 G N 1.232 109.946 108.800 -0.143 0.000 2.234 273 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 273 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 273 G C 0.014 174.840 174.900 -0.123 0.000 0.987 273 G CA 0.153 45.187 45.100 -0.110 0.000 0.625 273 G HN 0.689 nan 8.290 nan 0.000 0.532 274 Q N 0.952 120.652 119.800 -0.167 0.000 2.330 274 Q HA 0.249 4.589 4.340 -0.000 0.000 0.279 274 Q C -0.838 175.036 176.000 -0.209 0.000 1.024 274 Q CA -0.757 54.905 55.803 -0.234 0.000 0.900 274 Q CB 1.247 29.812 28.738 -0.289 0.000 1.221 274 Q HN 0.305 nan 8.270 nan 0.000 0.396 275 P HA -0.137 nan 4.420 nan 0.000 0.217 275 P C -0.289 177.068 177.300 0.096 0.000 1.151 275 P CA 1.421 64.488 63.100 -0.054 0.000 0.828 275 P CB 0.184 31.936 31.700 0.087 0.000 0.788 276 F N -3.159 116.791 119.950 0.000 0.000 2.726 276 F HA 0.678 5.205 4.527 -0.000 0.000 0.324 276 F C -0.447 175.355 175.800 0.004 0.000 1.140 276 F CA -1.287 56.726 58.000 0.022 0.000 0.964 276 F CB 0.213 39.264 39.000 0.084 0.000 1.399 276 F HN -0.497 nan 8.300 nan 0.000 0.491 277 T N 2.366 117.066 114.554 0.243 0.000 2.895 277 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 277 T C -0.528 174.279 174.700 0.179 0.000 1.014 277 T CA -0.570 61.598 62.100 0.114 0.000 1.037 277 T CB 1.264 70.178 68.868 0.078 0.000 1.006 277 T HN 0.382 nan 8.240 nan 0.000 0.468 278 M N 3.237 122.869 119.600 0.054 0.000 2.044 278 M HA 0.305 4.785 4.480 -0.000 0.000 0.333 278 M C -0.618 175.742 176.300 0.100 0.000 1.004 278 M CA -0.889 54.438 55.300 0.044 0.000 0.954 278 M CB 1.076 33.541 32.600 -0.224 0.000 1.468 278 M HN 0.566 nan 8.290 nan 0.000 0.414 279 D N 1.358 121.894 120.400 0.225 0.000 2.329 279 D HA 0.186 4.826 4.640 -0.000 0.000 0.232 279 D C 0.668 177.144 176.300 0.293 0.000 1.088 279 D CA 0.200 54.320 54.000 0.199 0.000 0.835 279 D CB 1.572 42.456 40.800 0.140 0.000 1.078 279 D HN 0.603 nan 8.370 nan 0.000 0.495 280 S N 2.537 118.369 115.700 0.221 0.000 2.414 280 S HA 0.195 4.665 4.470 -0.000 0.000 0.227 280 S C 1.132 175.757 174.600 0.042 0.000 1.022 280 S CA 1.392 59.699 58.200 0.178 0.000 0.958 280 S CB -0.212 63.072 63.200 0.139 0.000 0.797 280 S HN 0.892 nan 8.310 nan 0.000 0.493 281 G N 0.619 109.449 108.800 0.051 0.000 2.466 281 G HA2 0.092 4.052 3.960 -0.000 0.000 0.218 281 G HA3 0.092 4.052 3.960 -0.000 0.000 0.218 281 G C 0.074 174.984 174.900 0.016 0.000 1.237 281 G CA -0.284 44.827 45.100 0.017 0.000 0.954 281 G HN 1.268 nan 8.290 nan 0.000 0.580 282 A N 0.364 123.186 122.820 0.004 0.000 2.520 282 A HA 0.496 4.816 4.320 -0.000 0.000 0.235 282 A C 1.513 179.116 177.584 0.030 0.000 1.065 282 A CA 1.521 53.568 52.037 0.016 0.000 0.764 282 A CB 0.045 19.051 19.000 0.011 0.000 1.002 282 A HN 1.679 nan 8.150 nan 0.000 0.502 283 E N 2.191 122.420 120.200 0.048 0.000 2.152 283 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 283 E C 1.646 178.306 176.600 0.101 0.000 0.983 283 E CA 1.208 57.653 56.400 0.074 0.000 0.818 283 E CB -0.205 29.537 29.700 0.071 0.000 0.758 283 E HN 0.652 nan 8.360 nan 0.000 0.467 284 A N 1.695 124.563 122.820 0.080 0.000 1.872 284 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 284 A C 2.558 180.211 177.584 0.114 0.000 1.187 284 A CA 2.101 54.196 52.037 0.097 0.000 0.614 284 A CB -1.254 17.785 19.000 0.064 0.000 0.826 284 A HN 0.513 nan 8.150 nan 0.000 0.442 285 T N -2.779 111.809 114.554 0.057 0.000 2.614 285 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 285 T C 1.339 176.013 174.700 -0.042 0.000 1.055 285 T CA 1.742 63.852 62.100 0.017 0.000 1.162 285 T CB -0.527 68.324 68.868 -0.029 0.000 0.863 285 T HN 0.411 nan 8.240 nan 0.000 0.414 286 S N -0.757 114.863 115.700 -0.134 0.000 2.837 286 S HA 0.748 5.218 4.470 -0.000 0.000 0.314 286 S C -0.477 173.977 174.600 -0.242 0.000 1.098 286 S CA -0.084 57.852 58.200 -0.440 0.000 0.903 286 S CB 1.341 64.282 63.200 -0.432 0.000 1.310 286 S HN 1.276 nan 8.310 nan 0.000 0.581 287 G N -0.468 108.124 108.800 -0.347 0.000 2.340 287 G HA2 0.434 4.394 3.960 -0.000 0.000 0.298 287 G HA3 0.434 4.394 3.960 -0.000 0.000 0.298 287 G C -2.164 172.793 174.900 0.095 0.000 1.498 287 G CA -0.327 44.802 45.100 0.048 0.000 0.847 287 G HN 0.910 nan 8.290 nan 0.000 0.594 288 V N 1.458 121.462 119.914 0.150 0.000 2.409 288 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 288 V C 1.287 177.437 176.094 0.094 0.000 1.020 288 V CA 0.010 62.397 62.300 0.145 0.000 0.848 288 V CB 0.939 32.837 31.823 0.125 0.000 0.990 288 V HN 1.183 nan 8.190 nan 0.000 0.430 289 V N 2.168 122.106 119.914 0.041 0.000 2.436 289 V HA 0.702 4.822 4.120 -0.000 0.000 0.240 289 V C 0.899 176.981 176.094 -0.020 0.000 1.040 289 V CA 1.189 63.475 62.300 -0.024 0.000 1.052 289 V CB -0.475 31.242 31.823 -0.177 0.000 0.707 289 V HN 0.951 nan 8.190 nan 0.000 0.469 290 G N -2.297 106.487 108.800 -0.027 0.000 2.606 290 G HA2 0.422 4.382 3.960 -0.000 0.000 0.300 290 G HA3 0.422 4.382 3.960 -0.000 0.000 0.300 290 G C -2.476 172.659 174.900 0.392 0.000 1.360 290 G CA -0.482 44.687 45.100 0.114 0.000 0.783 290 G HN 0.297 nan 8.290 nan 0.000 0.484 291 W N 1.458 122.938 121.300 0.301 0.000 2.463 291 W HA 0.542 5.202 4.660 -0.000 0.000 0.316 291 W C 0.211 176.918 176.519 0.313 0.000 1.004 291 W CA -0.789 56.686 57.345 0.217 0.000 1.309 291 W CB 1.388 30.880 29.460 0.052 0.000 1.288 291 W HN 0.842 nan 8.180 nan 0.000 0.423 292 G N 3.280 112.010 108.800 -0.118 0.000 2.539 292 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.258 292 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.258 292 G C 0.129 174.721 174.900 -0.514 0.000 1.202 292 G CA -0.544 44.431 45.100 -0.207 0.000 0.851 292 G HN 0.572 nan 8.290 nan 0.000 0.556 293 N N 0.752 119.246 118.700 -0.343 0.000 3.178 293 N HA 0.139 4.879 4.740 -0.000 0.000 0.300 293 N C -0.474 174.834 175.510 -0.337 0.000 1.242 293 N CA 0.265 53.129 53.050 -0.309 0.000 1.192 293 N CB 0.522 38.854 38.487 -0.258 0.000 1.463 293 N HN 0.238 nan 8.380 nan 0.000 0.539 294 M N 0.604 119.938 119.600 -0.443 0.000 2.327 294 M HA 0.220 4.700 4.480 -0.000 0.000 0.298 294 M C -1.197 174.904 176.300 -0.333 0.000 1.065 294 M CA -0.679 54.394 55.300 -0.379 0.000 0.916 294 M CB 1.699 34.003 32.600 -0.493 0.000 1.630 294 M HN 0.003 nan 8.290 nan 0.000 0.442 295 D N 3.026 123.305 120.400 -0.202 0.000 2.401 295 D HA 0.117 4.757 4.640 -0.000 0.000 0.254 295 D C -0.054 176.156 176.300 -0.150 0.000 1.192 295 D CA 0.408 54.331 54.000 -0.128 0.000 0.885 295 D CB 0.604 41.359 40.800 -0.075 0.000 1.147 295 D HN 0.716 nan 8.370 nan 0.000 0.478 296 T N 0.208 114.694 114.554 -0.115 0.000 2.901 296 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 296 T C 0.740 175.380 174.700 -0.101 0.000 1.012 296 T CA -0.593 61.446 62.100 -0.103 0.000 1.135 296 T CB 0.689 69.564 68.868 0.013 0.000 0.936 296 T HN 0.201 nan 8.240 nan 0.000 0.539 297 I N 2.778 123.272 120.570 -0.127 0.000 2.428 297 I HA 0.482 4.652 4.170 -0.000 0.000 0.296 297 I C 0.293 176.266 176.117 -0.240 0.000 0.985 297 I CA -1.250 59.942 61.300 -0.179 0.000 1.260 297 I CB 1.677 39.575 38.000 -0.171 0.000 1.389 297 I HN 0.656 nan 8.210 nan 0.000 0.484 298 V N 4.425 124.085 119.914 -0.424 0.000 2.604 298 V HA 0.698 4.818 4.120 -0.000 0.000 0.305 298 V C -0.859 174.829 176.094 -0.677 0.000 1.043 298 V CA -0.555 61.392 62.300 -0.589 0.000 0.888 298 V CB 1.715 32.982 31.823 -0.926 0.000 0.995 298 V HN 0.534 nan 8.190 nan 0.000 0.429 299 I N 4.161 124.439 120.570 -0.487 0.000 2.500 299 I HA 0.613 4.783 4.170 -0.000 0.000 0.286 299 I C -0.153 175.736 176.117 -0.380 0.000 1.063 299 I CA -0.514 60.560 61.300 -0.378 0.000 1.062 299 I CB 1.781 39.652 38.000 -0.215 0.000 1.223 299 I HN 0.778 nan 8.210 nan 0.000 0.435 300 R N 4.960 125.214 120.500 -0.411 0.000 2.407 300 R HA 0.858 5.198 4.340 -0.000 0.000 0.303 300 R C -1.489 174.702 176.300 -0.181 0.000 0.981 300 R CA -0.604 55.172 56.100 -0.540 0.000 0.905 300 R CB 1.630 31.484 30.300 -0.743 0.000 1.099 300 R HN 0.501 nan 8.270 nan 0.000 0.459 301 V N 3.010 122.873 119.914 -0.086 0.000 2.349 301 V HA 0.185 4.305 4.120 -0.000 0.000 0.284 301 V C -0.056 176.073 176.094 0.058 0.000 1.014 301 V CA -0.748 61.599 62.300 0.079 0.000 0.826 301 V CB 1.272 33.282 31.823 0.312 0.000 1.009 301 V HN 0.777 nan 8.190 nan 0.000 0.431 302 S N 4.102 119.816 115.700 0.022 0.000 2.455 302 S HA 0.579 5.049 4.470 -0.000 0.000 0.278 302 S C 0.444 175.033 174.600 -0.018 0.000 1.216 302 S CA -0.021 58.188 58.200 0.015 0.000 1.055 302 S CB 0.398 63.609 63.200 0.018 0.000 0.939 302 S HN 1.090 nan 8.310 nan 0.000 0.494 303 A N 7.657 130.470 122.820 -0.012 0.000 2.690 303 A HA 0.576 4.896 4.320 -0.000 0.000 0.342 303 A C -2.633 174.925 177.584 -0.043 0.000 1.410 303 A CA -1.755 50.248 52.037 -0.056 0.000 0.958 303 A CB 0.136 19.122 19.000 -0.022 0.000 1.153 303 A HN 0.604 nan 8.150 nan 0.000 0.497 304 P HA 0.018 nan 4.420 nan 0.000 0.266 304 P C 0.104 177.376 177.300 -0.045 0.000 1.195 304 P CA 0.175 63.249 63.100 -0.043 0.000 0.768 304 P CB 0.495 32.161 31.700 -0.056 0.000 0.838 305 E N 2.122 122.303 120.200 -0.032 0.000 2.465 305 E HA 0.211 4.561 4.350 -0.000 0.000 0.260 305 E C 1.053 177.633 176.600 -0.034 0.000 0.980 305 E CA 1.082 57.465 56.400 -0.028 0.000 0.927 305 E CB -0.521 29.167 29.700 -0.020 0.000 0.934 305 E HN 0.728 nan 8.360 nan 0.000 0.459 306 G N 2.305 111.086 108.800 -0.031 0.000 2.141 306 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.231 306 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.231 306 G C 0.067 174.943 174.900 -0.040 0.000 0.984 306 G CA -0.097 44.985 45.100 -0.030 0.000 0.660 306 G HN 0.799 nan 8.290 nan 0.000 0.525 307 A N -0.406 122.383 122.820 -0.051 0.000 2.304 307 A HA 0.767 5.087 4.320 -0.000 0.000 0.301 307 A C 0.319 177.875 177.584 -0.047 0.000 1.132 307 A CA -0.039 51.956 52.037 -0.069 0.000 0.819 307 A CB 1.563 20.497 19.000 -0.110 0.000 1.094 307 A HN 1.121 nan 8.150 nan 0.000 0.492 308 V N 4.354 124.254 119.914 -0.024 0.000 2.220 308 V HA 0.226 4.346 4.120 -0.000 0.000 0.265 308 V C -0.617 175.492 176.094 0.026 0.000 1.078 308 V CA -0.699 61.609 62.300 0.013 0.000 0.872 308 V CB -0.268 31.584 31.823 0.049 0.000 1.121 308 V HN 0.777 nan 8.190 nan 0.000 0.460 309 N N 3.028 121.669 118.700 -0.098 0.000 2.479 309 N HA 0.510 5.250 4.740 -0.000 0.000 0.261 309 N C -0.316 175.071 175.510 -0.205 0.000 0.979 309 N CA -0.136 52.748 53.050 -0.276 0.000 0.930 309 N CB 2.352 40.209 38.487 -1.049 0.000 1.172 309 N HN 0.650 nan 8.380 nan 0.000 0.499 310 S N 0.747 116.501 115.700 0.090 0.000 2.632 310 S HA 0.960 5.430 4.470 -0.000 0.000 0.289 310 S C -0.885 173.841 174.600 0.210 0.000 1.115 310 S CA -0.762 57.511 58.200 0.122 0.000 0.889 310 S CB 2.647 65.926 63.200 0.132 0.000 1.116 310 S HN 0.661 nan 8.310 nan 0.000 0.486 311 A N 1.070 124.003 122.820 0.189 0.000 2.597 311 A HA 0.643 4.963 4.320 -0.000 0.000 0.292 311 A C -1.287 176.406 177.584 0.183 0.000 1.057 311 A CA -0.878 51.256 52.037 0.161 0.000 0.674 311 A CB 0.514 19.587 19.000 0.121 0.000 1.278 311 A HN 0.875 nan 8.150 nan 0.000 0.416 312 I N 1.432 122.112 120.570 0.183 0.000 2.532 312 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 312 I C -0.253 176.012 176.117 0.246 0.000 1.014 312 I CA -0.493 60.923 61.300 0.194 0.000 1.340 312 I CB 1.364 39.464 38.000 0.167 0.000 1.422 312 I HN 0.597 nan 8.210 nan 0.000 0.528 313 L N 6.080 127.410 121.223 0.178 0.000 2.385 313 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 313 L C -1.315 175.596 176.870 0.067 0.000 0.990 313 L CA -0.617 54.300 54.840 0.129 0.000 0.821 313 L CB 1.649 43.757 42.059 0.081 0.000 1.279 313 L HN 0.662 nan 8.230 nan 0.000 0.412 314 K N 4.115 124.519 120.400 0.007 0.000 2.378 314 K HA 0.790 5.110 4.320 -0.000 0.000 0.252 314 K C -1.217 175.069 176.600 -0.523 0.000 0.931 314 K CA -0.678 55.452 56.287 -0.261 0.000 0.794 314 K CB 2.541 34.878 32.500 -0.272 0.000 1.181 314 K HN 0.607 nan 8.250 nan 0.000 0.425 315 A N 2.707 125.191 122.820 -0.559 0.000 2.343 315 A HA 0.603 4.923 4.320 -0.000 0.000 0.308 315 A C -1.579 175.810 177.584 -0.324 0.000 1.092 315 A CA -0.726 51.110 52.037 -0.336 0.000 0.751 315 A CB 0.792 19.742 19.000 -0.084 0.000 1.203 315 A HN 0.679 nan 8.150 nan 0.000 0.452 316 W N 2.344 123.829 121.300 0.309 0.000 2.391 316 W HA 0.427 5.087 4.660 -0.000 0.000 0.312 316 W C -0.615 176.027 176.519 0.206 0.000 1.003 316 W CA -0.685 56.805 57.345 0.242 0.000 1.375 316 W CB 1.731 31.313 29.460 0.204 0.000 1.253 316 W HN 0.605 nan 8.180 nan 0.000 0.416 317 S N 2.278 118.168 115.700 0.317 0.000 2.532 317 S HA 0.160 4.630 4.470 -0.000 0.000 0.318 317 S C -0.234 174.433 174.600 0.111 0.000 1.083 317 S CA -0.358 57.980 58.200 0.230 0.000 1.131 317 S CB 1.159 64.476 63.200 0.195 0.000 0.973 317 S HN 0.416 nan 8.310 nan 0.000 0.468 318 c N 5.123 123.800 118.600 0.128 0.000 2.482 318 c HA 0.693 5.263 4.570 -0.000 0.000 0.378 318 c C 0.025 174.100 174.090 -0.025 0.000 1.284 318 c CA -0.275 56.091 56.329 0.061 0.000 1.826 318 c CB -1.693 40.847 42.510 0.051 0.000 2.473 318 c HN 0.804 nan 8.230 nan 0.000 0.562 319 I N 4.780 125.298 120.570 -0.087 0.000 2.802 319 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 319 I C -0.845 175.174 176.117 -0.164 0.000 1.176 319 I CA -0.119 61.024 61.300 -0.262 0.000 1.025 319 I CB 2.067 39.737 38.000 -0.550 0.000 1.243 319 I HN 0.691 nan 8.210 nan 0.000 0.424 320 E N 4.758 124.832 120.200 -0.211 0.000 2.222 320 E HA 0.511 4.861 4.350 -0.000 0.000 0.267 320 E C -1.779 174.750 176.600 -0.118 0.000 0.884 320 E CA -0.535 55.843 56.400 -0.035 0.000 0.764 320 E CB 1.898 31.654 29.700 0.092 0.000 1.169 320 E HN 0.471 nan 8.360 nan 0.000 0.413 321 Y N 0.333 120.660 120.300 0.044 0.000 2.693 321 Y HA 0.536 5.086 4.550 -0.000 0.000 0.331 321 Y C -0.053 175.784 175.900 -0.105 0.000 1.092 321 Y CA -1.131 56.969 58.100 -0.001 0.000 1.131 321 Y CB 1.260 39.708 38.460 -0.021 0.000 1.318 321 Y HN 0.222 nan 8.280 nan 0.000 0.510 322 R N 1.931 122.440 120.500 0.015 0.000 2.439 322 R HA 0.407 4.747 4.340 -0.000 0.000 0.310 322 R C -2.929 173.288 176.300 -0.139 0.000 0.955 322 R CA -1.942 54.085 56.100 -0.123 0.000 0.853 322 R CB 1.594 31.759 30.300 -0.225 0.000 1.171 322 R HN 0.321 nan 8.270 nan 0.000 0.449 323 P HA 0.049 nan 4.420 nan 0.000 0.275 323 P C -0.976 176.241 177.300 -0.138 0.000 1.228 323 P CA -0.426 62.512 63.100 -0.270 0.000 0.786 323 P CB 0.866 32.267 31.700 -0.500 0.000 0.927 324 N N 3.037 121.726 118.700 -0.017 0.000 2.456 324 N HA 0.195 4.935 4.740 -0.000 0.000 0.288 324 N C -1.694 173.937 175.510 0.201 0.000 1.059 324 N CA -1.791 51.299 53.050 0.066 0.000 0.946 324 N CB 0.948 39.436 38.487 0.002 0.000 1.150 324 N HN 0.220 nan 8.380 nan 0.000 0.479 325 P HA -0.151 nan 4.420 nan 0.000 0.216 325 P C 0.991 178.273 177.300 -0.030 0.000 1.154 325 P CA 1.406 64.533 63.100 0.045 0.000 0.865 325 P CB 0.357 32.032 31.700 -0.042 0.000 0.789 326 N N -0.678 118.012 118.700 -0.017 0.000 2.396 326 N HA -0.034 4.706 4.740 -0.000 0.000 0.180 326 N C 0.227 175.708 175.510 -0.048 0.000 1.028 326 N CA 0.237 53.262 53.050 -0.042 0.000 0.893 326 N CB -0.558 37.907 38.487 -0.037 0.000 0.967 326 N HN -0.069 nan 8.380 nan 0.000 0.440 327 A N 0.610 123.411 122.820 -0.032 0.000 2.484 327 A HA 0.165 4.485 4.320 -0.000 0.000 0.268 327 A C 1.261 178.800 177.584 -0.074 0.000 1.114 327 A CA -0.291 51.703 52.037 -0.071 0.000 0.780 327 A CB -0.144 18.803 19.000 -0.087 0.000 1.061 327 A HN 0.469 nan 8.150 nan 0.000 0.505 328 M N 3.513 123.045 119.600 -0.114 0.000 2.358 328 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 328 M C 1.238 177.404 176.300 -0.223 0.000 1.064 328 M CA 1.793 57.011 55.300 -0.137 0.000 1.093 328 M CB -1.364 31.162 32.600 -0.124 0.000 1.401 328 M HN 0.637 nan 8.290 nan 0.000 0.440 329 L N -0.444 120.629 121.223 -0.250 0.000 2.191 329 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 329 L C 2.319 178.956 176.870 -0.389 0.000 1.103 329 L CA 1.605 56.213 54.840 -0.387 0.000 0.769 329 L CB -1.417 40.451 42.059 -0.319 0.000 0.908 329 L HN 0.426 nan 8.230 nan 0.000 0.438 330 Y N 0.002 120.102 120.300 -0.332 0.000 2.425 330 Y HA -0.379 4.171 4.550 -0.000 0.000 0.285 330 Y C 2.564 178.312 175.900 -0.253 0.000 1.170 330 Y CA 1.340 59.292 58.100 -0.247 0.000 1.304 330 Y CB 0.055 38.417 38.460 -0.163 0.000 0.972 330 Y HN 0.443 nan 8.280 nan 0.000 0.558 331 Q N 0.233 119.963 119.800 -0.116 0.000 2.135 331 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 331 Q C 0.923 177.068 176.000 0.241 0.000 0.981 331 Q CA 1.903 57.697 55.803 -0.015 0.000 0.856 331 Q CB -0.444 28.231 28.738 -0.105 0.000 0.902 331 Q HN 0.661 nan 8.270 nan 0.000 0.425 332 F N -0.735 119.198 119.950 -0.028 0.000 2.660 332 F HA 0.385 4.912 4.527 -0.000 0.000 0.297 332 F C 0.942 176.418 175.800 -0.539 0.000 1.132 332 F CA -0.638 57.266 58.000 -0.159 0.000 1.372 332 F CB 0.055 39.012 39.000 -0.072 0.000 1.003 332 F HN -0.034 nan 8.300 nan 0.000 0.524 333 G N 0.962 109.600 108.800 -0.270 0.000 2.355 333 G HA2 0.314 4.274 3.960 -0.000 0.000 0.276 333 G HA3 0.314 4.274 3.960 -0.000 0.000 0.276 333 G C -0.767 173.904 174.900 -0.381 0.000 1.198 333 G CA -0.227 44.634 45.100 -0.398 0.000 0.876 333 G HN 0.318 nan 8.290 nan 0.000 0.478 334 H N 2.150 121.246 119.070 0.043 0.000 2.547 334 H HA 0.192 4.748 4.556 -0.000 0.000 0.342 334 H C -0.318 175.018 175.328 0.012 0.000 1.048 334 H CA -0.897 55.175 56.048 0.040 0.000 1.204 334 H CB 1.447 31.232 29.762 0.039 0.000 1.493 334 H HN 0.561 nan 8.280 nan 0.000 0.511 335 D N 1.418 121.889 120.400 0.119 0.000 2.548 335 D HA -0.114 4.526 4.640 -0.000 0.000 0.231 335 D C 0.544 176.826 176.300 -0.031 0.000 1.142 335 D CA 0.249 54.282 54.000 0.055 0.000 0.866 335 D CB 0.823 41.669 40.800 0.076 0.000 1.190 335 D HN 0.334 nan 8.370 nan 0.000 0.469 336 S N 2.439 118.027 115.700 -0.187 0.000 2.596 336 S HA 0.036 4.506 4.470 -0.000 0.000 0.298 336 S C -2.074 172.393 174.600 -0.221 0.000 1.255 336 S CA -1.176 56.827 58.200 -0.329 0.000 1.083 336 S CB 0.109 62.800 63.200 -0.849 0.000 0.837 336 S HN 0.261 nan 8.310 nan 0.000 0.499 337 P HA 0.153 nan 4.420 nan 0.000 0.266 337 P C -2.621 174.582 177.300 -0.161 0.000 1.195 337 P CA -1.274 61.747 63.100 -0.131 0.000 0.768 337 P CB -0.557 31.070 31.700 -0.121 0.000 0.838 338 P HA -0.055 nan 4.420 nan 0.000 0.266 338 P C 0.031 177.246 177.300 -0.141 0.000 1.193 338 P CA 0.101 63.140 63.100 -0.101 0.000 0.770 338 P CB 0.124 31.785 31.700 -0.065 0.000 0.836 339 L N 1.933 123.076 121.223 -0.133 0.000 2.525 339 L HA 0.218 4.558 4.340 -0.000 0.000 0.278 339 L C -0.122 176.660 176.870 -0.147 0.000 1.218 339 L CA 0.560 55.303 54.840 -0.162 0.000 0.878 339 L CB -0.313 41.672 42.059 -0.123 0.000 1.127 339 L HN 0.233 nan 8.230 nan 0.000 0.492 340 D N 1.824 122.113 120.400 -0.186 0.000 2.440 340 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 340 D C 0.730 176.947 176.300 -0.138 0.000 1.180 340 D CA -0.377 53.532 54.000 -0.151 0.000 0.894 340 D CB 1.189 41.886 40.800 -0.172 0.000 1.111 340 D HN 0.765 nan 8.370 nan 0.000 0.544 341 E N 2.482 122.625 120.200 -0.094 0.000 2.136 341 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 341 E C 1.729 178.299 176.600 -0.051 0.000 1.019 341 E CA 2.422 58.782 56.400 -0.067 0.000 0.819 341 E CB -0.177 29.496 29.700 -0.044 0.000 0.739 341 E HN 0.441 nan 8.360 nan 0.000 0.458 342 V N -1.349 118.536 119.914 -0.048 0.000 2.548 342 V HA -0.040 4.080 4.120 -0.000 0.000 0.249 342 V C 2.370 178.454 176.094 -0.017 0.000 1.055 342 V CA 1.562 63.846 62.300 -0.027 0.000 1.065 342 V CB -1.312 30.495 31.823 -0.028 0.000 0.681 342 V HN 0.346 nan 8.190 nan 0.000 0.462 343 A N 1.684 124.472 122.820 -0.053 0.000 1.883 343 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 343 A C 2.228 179.842 177.584 0.050 0.000 1.186 343 A CA 2.317 54.336 52.037 -0.029 0.000 0.624 343 A CB -0.743 18.125 19.000 -0.220 0.000 0.822 343 A HN 0.620 nan 8.150 nan 0.000 0.444 344 L N -1.132 120.070 121.223 -0.036 0.000 2.131 344 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 344 L C 2.708 179.649 176.870 0.120 0.000 1.092 344 L CA 1.047 55.897 54.840 0.016 0.000 0.759 344 L CB -0.781 41.238 42.059 -0.065 0.000 0.903 344 L HN 0.327 nan 8.230 nan 0.000 0.435 345 Q N 0.208 120.052 119.800 0.074 0.000 2.083 345 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 345 Q C 2.258 178.315 176.000 0.095 0.000 0.969 345 Q CA 1.170 57.019 55.803 0.076 0.000 0.838 345 Q CB -0.113 28.646 28.738 0.034 0.000 0.900 345 Q HN 0.501 nan 8.270 nan 0.000 0.436 346 E N 0.084 120.333 120.200 0.083 0.000 2.028 346 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 346 E C 1.917 178.568 176.600 0.084 0.000 0.988 346 E CA 0.831 57.252 56.400 0.035 0.000 0.799 346 E CB -0.693 29.002 29.700 -0.007 0.000 0.755 346 E HN 0.393 nan 8.360 nan 0.000 0.447 347 Y N 1.884 122.270 120.300 0.144 0.000 2.053 347 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 347 Y C 2.642 178.761 175.900 0.364 0.000 1.159 347 Y CA 2.417 60.744 58.100 0.377 0.000 1.125 347 Y CB -0.125 38.601 38.460 0.443 0.000 0.969 347 Y HN -0.085 nan 8.280 nan 0.000 0.492 348 R N -0.188 120.572 120.500 0.433 0.000 2.080 348 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 348 R C 2.395 178.779 176.300 0.139 0.000 1.137 348 R CA 2.287 58.557 56.100 0.282 0.000 0.943 348 R CB -1.107 29.344 30.300 0.252 0.000 0.846 348 R HN 0.399 nan 8.270 nan 0.000 0.431 349 T N -0.139 114.475 114.554 0.101 0.000 2.652 349 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 349 T C 1.769 176.482 174.700 0.022 0.000 1.039 349 T CA 1.813 63.940 62.100 0.045 0.000 1.153 349 T CB -0.275 68.602 68.868 0.015 0.000 0.863 349 T HN 0.033 nan 8.240 nan 0.000 0.428 350 V N 1.566 121.468 119.914 -0.021 0.000 2.548 350 V HA -0.013 4.107 4.120 -0.000 0.000 0.249 350 V C 2.854 179.051 176.094 0.172 0.000 1.055 350 V CA 1.153 63.432 62.300 -0.035 0.000 1.065 350 V CB -1.357 30.233 31.823 -0.389 0.000 0.681 350 V HN 0.495 nan 8.190 nan 0.000 0.462 351 A N 1.732 124.687 122.820 0.225 0.000 1.883 351 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 351 A C 2.349 179.962 177.584 0.048 0.000 1.186 351 A CA 2.421 54.512 52.037 0.089 0.000 0.624 351 A CB -0.545 18.386 19.000 -0.116 0.000 0.822 351 A HN 0.559 nan 8.150 nan 0.000 0.444 352 R N 0.351 120.881 120.500 0.050 0.000 2.148 352 R HA -0.000 4.340 4.340 -0.000 0.000 0.227 352 R C 1.558 177.881 176.300 0.039 0.000 1.103 352 R CA 2.257 58.382 56.100 0.040 0.000 0.983 352 R CB -0.863 29.463 30.300 0.044 0.000 0.874 352 R HN 0.331 nan 8.270 nan 0.000 0.451 353 S N 0.044 115.770 115.700 0.043 0.000 2.558 353 S HA 0.238 4.708 4.470 -0.000 0.000 0.217 353 S C 0.272 174.900 174.600 0.047 0.000 0.975 353 S CA -0.140 58.082 58.200 0.037 0.000 0.912 353 S CB -0.009 63.204 63.200 0.022 0.000 0.776 353 S HN 0.183 nan 8.310 nan 0.000 0.526 354 L N 2.595 123.854 121.223 0.060 0.000 2.326 354 L HA 0.364 4.704 4.340 -0.000 0.000 0.278 354 L C -2.283 174.614 176.870 0.046 0.000 1.092 354 L CA -2.059 52.819 54.840 0.063 0.000 0.810 354 L CB -0.013 42.097 42.059 0.084 0.000 1.153 354 L HN -0.063 nan 8.230 nan 0.000 0.439 355 P HA 0.028 nan 4.420 nan 0.000 0.270 355 P C 0.929 178.248 177.300 0.031 0.000 1.223 355 P CA -0.509 62.630 63.100 0.064 0.000 0.785 355 P CB 0.728 32.485 31.700 0.096 0.000 0.923 356 V N 0.189 120.136 119.914 0.056 0.000 2.324 356 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 356 V C 1.049 177.099 176.094 -0.074 0.000 1.060 356 V CA 2.394 64.709 62.300 0.026 0.000 1.042 356 V CB -1.291 30.596 31.823 0.106 0.000 0.650 356 V HN 0.798 nan 8.190 nan 0.000 0.450 357 A N -1.598 121.161 122.820 -0.101 0.000 2.602 357 A HA 0.765 5.085 4.320 -0.000 0.000 0.290 357 A C -1.276 176.061 177.584 -0.411 0.000 1.114 357 A CA -0.388 51.386 52.037 -0.438 0.000 0.683 357 A CB 1.962 20.436 19.000 -0.877 0.000 1.281 357 A HN 0.079 nan 8.150 nan 0.000 0.416 358 V N 0.892 120.502 119.914 -0.507 0.000 3.114 358 V HA 0.442 4.562 4.120 -0.000 0.000 0.308 358 V C -0.229 175.816 176.094 -0.082 0.000 1.168 358 V CA -0.869 61.373 62.300 -0.097 0.000 1.015 358 V CB 1.791 33.666 31.823 0.088 0.000 1.050 358 V HN 0.806 nan 8.190 nan 0.000 0.433 359 I N 1.585 122.269 120.570 0.191 0.000 3.045 359 I HA 0.013 4.183 4.170 -0.000 0.000 0.288 359 I C 1.723 177.884 176.117 0.072 0.000 1.238 359 I CA 1.004 62.412 61.300 0.180 0.000 1.396 359 I CB 0.536 38.633 38.000 0.160 0.000 1.355 359 I HN 0.934 nan 8.210 nan 0.000 0.601 360 A N 5.321 128.151 122.820 0.017 0.000 1.873 360 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 360 A C 2.192 179.806 177.584 0.051 0.000 1.186 360 A CA 1.627 53.636 52.037 -0.046 0.000 0.616 360 A CB -0.707 18.198 19.000 -0.159 0.000 0.823 360 A HN 0.858 nan 8.150 nan 0.000 0.442 361 A N -1.314 121.536 122.820 0.050 0.000 2.178 361 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 361 A C 1.745 179.360 177.584 0.053 0.000 1.157 361 A CA 1.513 53.586 52.037 0.060 0.000 0.689 361 A CB -0.342 18.676 19.000 0.030 0.000 0.787 361 A HN 0.627 nan 8.150 nan 0.000 0.465 362 Q N 0.584 120.417 119.800 0.055 0.000 2.354 362 Q HA 0.140 4.480 4.340 -0.000 0.000 0.372 362 Q C -0.062 175.948 176.000 0.017 0.000 0.923 362 Q CA -0.312 55.516 55.803 0.041 0.000 1.123 362 Q CB -0.325 28.450 28.738 0.062 0.000 1.298 362 Q HN 0.870 nan 8.270 nan 0.000 0.419 363 N N 0.000 118.680 118.700 -0.034 0.000 1.763 363 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 363 N CA 0.000 52.886 53.050 -0.273 0.000 0.885 363 N CB 0.000 38.376 38.487 -0.186 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667