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 3fsr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.743 32.600 0.238 0.000 1.302 2 K N 0.926 121.361 120.400 0.058 0.000 2.143 2 K HA 0.844 5.163 4.320 -0.000 0.000 0.272 2 K C -0.585 176.225 176.600 0.351 0.000 1.001 2 K CA -0.122 56.253 56.287 0.147 0.000 0.915 2 K CB 1.718 34.222 32.500 0.007 0.000 1.047 2 K HN 0.882 nan 8.250 nan 0.000 0.458 3 G N 2.344 111.423 108.800 0.465 0.000 2.696 3 G HA2 0.399 4.359 3.960 -0.000 0.000 0.295 3 G HA3 0.399 4.359 3.960 -0.000 0.000 0.295 3 G C -2.119 173.062 174.900 0.469 0.000 1.398 3 G CA -0.684 44.714 45.100 0.497 0.000 0.920 3 G HN 0.482 nan 8.290 nan 0.000 0.492 4 F N 1.965 121.983 119.950 0.113 0.000 2.391 4 F HA 0.740 5.267 4.527 -0.000 0.000 0.359 4 F C 0.299 175.973 175.800 -0.209 0.000 1.122 4 F CA -0.570 57.228 58.000 -0.336 0.000 1.120 4 F CB 1.238 39.796 39.000 -0.737 0.000 1.142 4 F HN 0.687 nan 8.300 nan 0.000 0.483 5 A N 6.686 129.057 122.820 -0.748 0.000 2.515 5 A HA 0.611 4.931 4.320 -0.000 0.000 0.296 5 A C -1.044 176.186 177.584 -0.590 0.000 1.094 5 A CA -0.993 50.763 52.037 -0.468 0.000 0.718 5 A CB 1.422 20.267 19.000 -0.258 0.000 1.307 5 A HN 0.839 nan 8.150 nan 0.000 0.408 6 M N 2.850 122.216 119.600 -0.389 0.000 2.194 6 M HA 0.275 4.755 4.480 -0.000 0.000 0.347 6 M C -0.489 175.635 176.300 -0.294 0.000 1.439 6 M CA -0.057 55.035 55.300 -0.346 0.000 1.131 6 M CB -0.068 32.397 32.600 -0.225 0.000 1.733 6 M HN 0.710 nan 8.290 nan 0.000 0.467 7 L N 3.395 124.442 121.223 -0.294 0.000 2.127 7 L HA 0.143 4.483 4.340 -0.000 0.000 0.203 7 L C 0.771 177.563 176.870 -0.130 0.000 1.080 7 L CA 0.306 55.009 54.840 -0.228 0.000 0.768 7 L CB -0.466 41.476 42.059 -0.195 0.000 0.924 7 L HN 0.888 nan 8.230 nan 0.000 0.444 8 S N -1.016 114.611 115.700 -0.121 0.000 2.615 8 S HA 0.348 4.818 4.470 -0.000 0.000 0.268 8 S C -0.491 174.053 174.600 -0.093 0.000 1.146 8 S CA -1.158 57.006 58.200 -0.060 0.000 0.818 8 S CB 0.825 64.018 63.200 -0.011 0.000 1.111 8 S HN 0.195 nan 8.310 nan 0.000 0.465 9 I N 0.255 120.790 120.570 -0.057 0.000 2.906 9 I HA 0.427 4.597 4.170 -0.000 0.000 0.301 9 I C 1.360 177.440 176.117 -0.063 0.000 1.221 9 I CA 1.003 62.269 61.300 -0.057 0.000 1.435 9 I CB -1.094 36.900 38.000 -0.010 0.000 1.345 9 I HN 1.548 nan 8.210 nan 0.000 0.558 10 G N 4.570 113.297 108.800 -0.122 0.000 2.195 10 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 10 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 10 G C 0.111 174.940 174.900 -0.119 0.000 0.984 10 G CA 0.131 45.202 45.100 -0.049 0.000 0.633 10 G HN 0.732 nan 8.290 nan 0.000 0.525 11 K N 0.180 120.450 120.400 -0.218 0.000 2.471 11 K HA 0.647 4.967 4.320 -0.000 0.000 0.252 11 K C -0.115 176.294 176.600 -0.318 0.000 0.938 11 K CA -0.448 55.726 56.287 -0.187 0.000 0.796 11 K CB 3.177 35.614 32.500 -0.105 0.000 1.161 11 K HN 0.667 nan 8.250 nan 0.000 0.425 12 V N -1.214 118.483 119.914 -0.362 0.000 3.046 12 V HA 1.030 5.150 4.120 -0.000 0.000 0.316 12 V C 0.014 175.758 176.094 -0.584 0.000 1.104 12 V CA -0.602 61.328 62.300 -0.617 0.000 1.006 12 V CB 1.706 32.987 31.823 -0.904 0.000 1.058 12 V HN 0.865 nan 8.190 nan 0.000 0.440 13 G N -0.077 108.198 108.800 -0.874 0.000 2.328 13 G HA2 0.396 4.355 3.960 -0.000 0.000 0.295 13 G HA3 0.396 4.355 3.960 -0.000 0.000 0.295 13 G C -2.092 172.455 174.900 -0.589 0.000 1.413 13 G CA -0.936 43.798 45.100 -0.610 0.000 0.817 13 G HN 0.899 nan 8.290 nan 0.000 0.546 14 W N 0.601 121.867 121.300 -0.057 0.000 2.266 14 W HA 0.576 5.236 4.660 -0.000 0.000 0.317 14 W C 1.016 177.526 176.519 -0.015 0.000 1.310 14 W CA -0.290 57.082 57.345 0.045 0.000 1.207 14 W CB 0.812 30.344 29.460 0.119 0.000 1.199 14 W HN 0.546 nan 8.180 nan 0.000 0.544 15 I N -1.179 119.531 120.570 0.233 0.000 3.002 15 I HA 0.612 4.781 4.170 -0.000 0.000 0.310 15 I C -0.655 175.551 176.117 0.149 0.000 1.087 15 I CA -1.419 59.955 61.300 0.123 0.000 1.017 15 I CB 2.288 40.296 38.000 0.013 0.000 1.226 15 I HN 0.297 nan 8.210 nan 0.000 0.443 16 E N 2.459 122.715 120.200 0.094 0.000 2.191 16 E HA 0.566 4.915 4.350 -0.000 0.000 0.274 16 E C -1.190 175.452 176.600 0.070 0.000 0.948 16 E CA -0.910 55.541 56.400 0.085 0.000 0.802 16 E CB 2.478 32.214 29.700 0.060 0.000 1.137 16 E HN 0.435 nan 8.360 nan 0.000 0.397 17 K N 1.468 121.917 120.400 0.082 0.000 2.551 17 K HA 0.140 4.460 4.320 -0.000 0.000 0.269 17 K C -1.347 175.303 176.600 0.082 0.000 0.949 17 K CA -0.662 55.671 56.287 0.076 0.000 0.849 17 K CB 1.928 34.482 32.500 0.090 0.000 1.411 17 K HN 0.432 nan 8.250 nan 0.000 0.432 18 E N 2.752 122.991 120.200 0.065 0.000 2.415 18 E HA -0.053 4.296 4.350 -0.000 0.000 0.263 18 E C -0.808 175.840 176.600 0.081 0.000 0.995 18 E CA 0.038 56.473 56.400 0.059 0.000 0.915 18 E CB 0.687 30.411 29.700 0.040 0.000 0.951 18 E HN 0.325 nan 8.360 nan 0.000 0.449 19 K N 6.202 126.647 120.400 0.076 0.000 2.416 19 K HA 0.122 4.441 4.320 -0.000 0.000 0.283 19 K C -2.036 174.586 176.600 0.037 0.000 1.037 19 K CA -1.390 54.944 56.287 0.078 0.000 0.995 19 K CB 0.447 32.941 32.500 -0.011 0.000 0.938 19 K HN 0.375 nan 8.250 nan 0.000 0.475 20 P HA 0.088 nan 4.420 nan 0.000 0.272 20 P C -1.340 175.992 177.300 0.052 0.000 1.223 20 P CA -0.387 62.765 63.100 0.088 0.000 0.784 20 P CB 1.209 33.017 31.700 0.180 0.000 0.923 21 A N 3.197 126.061 122.820 0.074 0.000 2.356 21 A HA 0.778 5.097 4.320 -0.000 0.000 0.323 21 A C -2.555 175.112 177.584 0.138 0.000 1.119 21 A CA -1.643 50.424 52.037 0.052 0.000 0.790 21 A CB 0.518 19.528 19.000 0.017 0.000 1.273 21 A HN 0.393 nan 8.150 nan 0.000 0.452 22 P HA 0.439 nan 4.420 nan 0.000 0.288 22 P C 0.318 177.679 177.300 0.101 0.000 1.267 22 P CA -0.038 63.115 63.100 0.089 0.000 0.815 22 P CB 1.298 32.987 31.700 -0.017 0.000 0.989 23 G N 2.706 111.609 108.800 0.171 0.000 2.651 23 G HA2 0.195 4.155 3.960 -0.000 0.000 0.260 23 G HA3 0.195 4.155 3.960 -0.000 0.000 0.260 23 G C -1.616 173.319 174.900 0.059 0.000 1.216 23 G CA -1.213 43.966 45.100 0.131 0.000 0.913 23 G HN 0.276 nan 8.290 nan 0.000 0.535 24 P HA -0.112 nan 4.420 nan 0.000 0.217 24 P C 0.915 177.972 177.300 -0.406 0.000 1.148 24 P CA 1.381 64.342 63.100 -0.232 0.000 0.834 24 P CB 0.017 31.532 31.700 -0.309 0.000 0.783 25 F N -2.232 117.741 119.950 0.038 0.000 2.678 25 F HA 0.168 4.695 4.527 -0.000 0.000 0.305 25 F C 0.848 176.659 175.800 0.019 0.000 1.090 25 F CA -0.211 57.812 58.000 0.037 0.000 1.272 25 F CB -0.033 38.997 39.000 0.050 0.000 1.060 25 F HN -0.201 nan 8.300 nan 0.000 0.576 26 D N 0.364 120.830 120.400 0.110 0.000 2.387 26 D HA 0.635 5.275 4.640 -0.000 0.000 0.255 26 D C -0.250 175.993 176.300 -0.095 0.000 1.081 26 D CA -0.294 53.690 54.000 -0.026 0.000 0.994 26 D CB 1.682 42.422 40.800 -0.100 0.000 1.127 26 D HN 0.002 nan 8.370 nan 0.000 0.513 27 A N 0.559 123.264 122.820 -0.191 0.000 2.414 27 A HA 0.555 4.875 4.320 -0.000 0.000 0.306 27 A C -1.061 176.403 177.584 -0.200 0.000 1.054 27 A CA -0.658 51.287 52.037 -0.153 0.000 0.724 27 A CB 1.047 19.973 19.000 -0.123 0.000 1.267 27 A HN 0.348 nan 8.150 nan 0.000 0.418 28 I N 2.098 122.582 120.570 -0.145 0.000 2.385 28 I HA 0.502 4.672 4.170 -0.000 0.000 0.294 28 I C -0.120 175.904 176.117 -0.155 0.000 0.988 28 I CA -0.523 60.697 61.300 -0.132 0.000 1.265 28 I CB 0.978 38.900 38.000 -0.129 0.000 1.388 28 I HN 0.310 nan 8.210 nan 0.000 0.480 29 V N 6.713 126.452 119.914 -0.291 0.000 2.823 29 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 29 V C -0.106 175.716 176.094 -0.453 0.000 1.072 29 V CA -1.016 61.032 62.300 -0.420 0.000 0.937 29 V CB 2.620 34.046 31.823 -0.661 0.000 1.013 29 V HN 0.814 nan 8.190 nan 0.000 0.430 30 R N 2.766 123.143 120.500 -0.206 0.000 2.514 30 R HA 0.683 5.023 4.340 -0.000 0.000 0.301 30 R C -3.001 173.276 176.300 -0.037 0.000 0.962 30 R CA -2.011 54.005 56.100 -0.142 0.000 0.882 30 R CB 1.601 31.848 30.300 -0.088 0.000 1.143 30 R HN 0.369 nan 8.270 nan 0.000 0.452 31 P HA 0.049 nan 4.420 nan 0.000 0.271 31 P C -0.104 177.291 177.300 0.158 0.000 1.216 31 P CA -0.261 63.006 63.100 0.278 0.000 0.771 31 P CB 0.835 32.750 31.700 0.358 0.000 0.864 32 L N 1.250 122.556 121.223 0.139 0.000 2.425 32 L HA 0.400 4.740 4.340 -0.000 0.000 0.215 32 L C 0.922 177.852 176.870 0.099 0.000 1.065 32 L CA 0.474 55.375 54.840 0.101 0.000 0.842 32 L CB 0.106 42.216 42.059 0.085 0.000 1.033 32 L HN 0.402 nan 8.230 nan 0.000 0.474 33 A N 0.125 123.009 122.820 0.107 0.000 2.547 33 A HA 0.644 4.964 4.320 -0.000 0.000 0.297 33 A C -1.125 176.514 177.584 0.093 0.000 1.056 33 A CA -0.445 51.646 52.037 0.090 0.000 0.688 33 A CB 1.752 20.794 19.000 0.071 0.000 1.282 33 A HN -0.098 nan 8.150 nan 0.000 0.400 34 V N -1.770 118.199 119.914 0.092 0.000 3.078 34 V HA 1.030 5.150 4.120 -0.000 0.000 0.311 34 V C -0.211 175.957 176.094 0.123 0.000 1.138 34 V CA -0.411 61.961 62.300 0.119 0.000 1.007 34 V CB 1.407 33.371 31.823 0.234 0.000 1.045 34 V HN 2.353 nan 8.190 nan 0.000 0.432 35 A N 3.269 126.172 122.820 0.137 0.000 2.422 35 A HA 0.987 5.307 4.320 -0.000 0.000 0.302 35 A C -3.060 174.628 177.584 0.174 0.000 1.041 35 A CA -1.750 50.355 52.037 0.114 0.000 0.708 35 A CB 1.949 20.970 19.000 0.035 0.000 1.257 35 A HN 0.778 nan 8.150 nan 0.000 0.414 36 P HA 0.428 nan 4.420 nan 0.000 0.274 36 P C -0.412 176.883 177.300 -0.008 0.000 1.231 36 P CA -0.203 63.044 63.100 0.245 0.000 0.790 36 P CB 1.145 32.926 31.700 0.136 0.000 0.951 37 C N 0.984 120.236 119.300 -0.080 0.000 2.889 37 C HA 0.358 4.818 4.460 -0.000 0.000 0.307 37 C C 2.231 177.130 174.990 -0.152 0.000 1.251 37 C CA -0.065 58.874 59.018 -0.131 0.000 1.593 37 C CB 0.675 28.311 27.740 -0.174 0.000 2.104 37 C HN 0.701 nan 8.230 nan 0.000 0.476 38 T N 1.575 116.016 114.554 -0.189 0.000 2.778 38 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 38 T C 1.837 176.303 174.700 -0.390 0.000 1.050 38 T CA 2.306 64.208 62.100 -0.330 0.000 1.137 38 T CB -0.266 68.413 68.868 -0.315 0.000 0.860 38 T HN 0.965 nan 8.240 nan 0.000 0.468 39 S N 1.668 117.258 115.700 -0.182 0.000 2.399 39 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 39 S C 1.634 176.263 174.600 0.048 0.000 1.022 39 S CA 1.046 59.205 58.200 -0.069 0.000 0.983 39 S CB -0.324 62.853 63.200 -0.037 0.000 0.803 39 S HN 0.427 nan 8.310 nan 0.000 0.480 40 D N 1.758 122.187 120.400 0.049 0.000 2.117 40 D HA -0.010 4.630 4.640 -0.000 0.000 0.198 40 D C 2.049 178.466 176.300 0.195 0.000 0.982 40 D CA 0.964 55.072 54.000 0.180 0.000 0.828 40 D CB -0.212 40.755 40.800 0.278 0.000 0.967 40 D HN 0.336 nan 8.370 nan 0.000 0.464 41 I N 1.422 121.988 120.570 -0.007 0.000 2.163 41 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 41 I C 2.301 178.590 176.117 0.287 0.000 1.085 41 I CA 1.440 62.781 61.300 0.068 0.000 1.347 41 I CB -1.399 36.508 38.000 -0.154 0.000 1.044 41 I HN 0.100 nan 8.210 nan 0.000 0.408 42 H N 0.514 119.670 119.070 0.143 0.000 2.357 42 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 42 H C 2.326 177.726 175.328 0.120 0.000 1.082 42 H CA 1.722 57.850 56.048 0.133 0.000 1.342 42 H CB -0.928 28.887 29.762 0.090 0.000 1.389 42 H HN 0.248 nan 8.280 nan 0.000 0.511 43 T N 0.547 115.239 114.554 0.230 0.000 2.720 43 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 43 T C 2.355 177.095 174.700 0.066 0.000 1.037 43 T CA 1.450 63.636 62.100 0.144 0.000 1.144 43 T CB -0.353 68.597 68.868 0.137 0.000 0.864 43 T HN 0.079 nan 8.240 nan 0.000 0.444 44 V N 0.011 119.940 119.914 0.024 0.000 2.300 44 V HA 0.038 4.158 4.120 -0.000 0.000 0.241 44 V C 1.912 177.856 176.094 -0.250 0.000 1.034 44 V CA 1.443 63.615 62.300 -0.212 0.000 1.021 44 V CB -0.462 31.107 31.823 -0.425 0.000 0.662 44 V HN 0.403 nan 8.190 nan 0.000 0.458 45 F N 0.105 120.136 119.950 0.135 0.000 2.569 45 F HA 0.152 4.678 4.527 -0.000 0.000 0.295 45 F C 1.949 177.800 175.800 0.084 0.000 1.115 45 F CA 0.599 58.661 58.000 0.104 0.000 1.450 45 F CB -0.010 39.055 39.000 0.108 0.000 1.107 45 F HN 0.192 nan 8.300 nan 0.000 0.563 46 E N -0.761 119.585 120.200 0.243 0.000 2.603 46 E HA 0.244 4.594 4.350 -0.000 0.000 0.211 46 E C 1.467 178.127 176.600 0.099 0.000 0.995 46 E CA 0.242 56.728 56.400 0.143 0.000 0.990 46 E CB 0.529 30.283 29.700 0.091 0.000 1.036 46 E HN 0.255 nan 8.360 nan 0.000 0.475 47 G N 1.706 110.561 108.800 0.091 0.000 2.212 47 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.267 47 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.267 47 G C 1.243 176.193 174.900 0.083 0.000 1.002 47 G CA 0.551 45.690 45.100 0.065 0.000 0.729 47 G HN 0.460 nan 8.290 nan 0.000 0.517 48 A N 0.142 123.032 122.820 0.117 0.000 1.985 48 A HA -0.096 4.224 4.320 -0.000 0.000 0.223 48 A C 2.228 179.913 177.584 0.169 0.000 1.189 48 A CA 2.252 54.383 52.037 0.156 0.000 0.658 48 A CB -0.394 18.726 19.000 0.199 0.000 0.820 48 A HN 1.642 nan 8.150 nan 0.000 0.464 49 I N -5.465 115.181 120.570 0.127 0.000 4.009 49 I HA 0.564 4.734 4.170 -0.000 0.000 0.331 49 I C 0.686 176.833 176.117 0.050 0.000 1.462 49 I CA 0.132 61.495 61.300 0.106 0.000 1.117 49 I CB -0.320 37.729 38.000 0.081 0.000 1.091 49 I HN 0.562 nan 8.210 nan 0.000 0.410 50 G N 1.549 110.377 108.800 0.047 0.000 2.566 50 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.599 50 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.599 50 G C -0.907 173.999 174.900 0.009 0.000 1.292 50 G CA -0.772 44.342 45.100 0.023 0.000 0.922 50 G HN 0.268 nan 8.290 nan 0.000 0.514 51 E N 0.696 120.897 120.200 0.002 0.000 2.360 51 E HA 0.381 4.731 4.350 -0.000 0.000 0.269 51 E C 0.485 177.081 176.600 -0.007 0.000 1.022 51 E CA 0.024 56.423 56.400 -0.003 0.000 0.887 51 E CB 0.691 30.391 29.700 -0.001 0.000 0.990 51 E HN 0.428 nan 8.360 nan 0.000 0.426 52 R N 1.792 122.286 120.500 -0.010 0.000 2.807 52 R HA 0.386 4.726 4.340 -0.000 0.000 0.276 52 R C -0.646 175.672 176.300 0.030 0.000 0.979 52 R CA -0.922 55.174 56.100 -0.007 0.000 0.928 52 R CB 1.498 31.771 30.300 -0.046 0.000 1.191 52 R HN 0.560 nan 8.270 nan 0.000 0.471 53 H N 0.538 119.568 119.070 -0.066 0.000 2.823 53 H HA 0.264 4.820 4.556 -0.000 0.000 0.332 53 H C -0.640 174.651 175.328 -0.063 0.000 0.980 53 H CA -0.224 55.786 56.048 -0.064 0.000 1.286 53 H CB 0.437 30.170 29.762 -0.048 0.000 1.541 53 H HN 0.743 nan 8.280 nan 0.000 0.521 54 N N 3.364 121.743 118.700 -0.535 0.000 2.727 54 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 54 N C -0.596 174.790 175.510 -0.207 0.000 1.048 54 N CA 0.746 53.543 53.050 -0.422 0.000 0.714 54 N CB -0.579 37.579 38.487 -0.548 0.000 0.959 54 N HN 0.609 nan 8.380 nan 0.000 0.544 55 M N 1.179 120.682 119.600 -0.162 0.000 2.129 55 M HA 0.353 4.833 4.480 -0.000 0.000 0.348 55 M C -0.317 175.926 176.300 -0.096 0.000 1.116 55 M CA -0.613 54.629 55.300 -0.097 0.000 1.022 55 M CB 0.690 33.242 32.600 -0.081 0.000 1.599 55 M HN 0.034 nan 8.290 nan 0.000 0.449 56 I N 5.517 126.064 120.570 -0.038 0.000 2.618 56 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 56 I C -0.045 176.056 176.117 -0.026 0.000 1.146 56 I CA -0.079 61.220 61.300 -0.002 0.000 1.425 56 I CB 0.448 38.502 38.000 0.089 0.000 1.383 56 I HN 0.739 nan 8.210 nan 0.000 0.562 57 L N 4.996 126.213 121.223 -0.010 0.000 2.469 57 L HA 0.690 5.030 4.340 -0.000 0.000 0.253 57 L C 0.607 177.154 176.870 -0.539 0.000 1.143 57 L CA -0.233 54.560 54.840 -0.079 0.000 0.804 57 L CB 0.788 42.923 42.059 0.127 0.000 1.214 57 L HN 0.849 nan 8.230 nan 0.000 0.476 58 G N 0.057 108.418 108.800 -0.730 0.000 2.895 58 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 58 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 58 G C -0.399 174.104 174.900 -0.661 0.000 1.108 58 G CA -0.019 44.292 45.100 -1.316 0.000 0.761 58 G HN 1.109 nan 8.290 nan 0.000 0.611 59 H N -0.180 118.635 119.070 -0.426 0.000 3.007 59 H HA 0.376 4.931 4.556 -0.000 0.000 0.251 59 H C -0.175 175.007 175.328 -0.243 0.000 1.188 59 H CA 0.204 56.108 56.048 -0.240 0.000 1.017 59 H CB 0.897 30.769 29.762 0.182 0.000 1.805 59 H HN 0.531 nan 8.280 nan 0.000 0.659 60 E N 1.774 121.768 120.200 -0.344 0.000 2.267 60 E HA 0.664 5.014 4.350 -0.000 0.000 0.248 60 E C -1.152 175.348 176.600 -0.167 0.000 0.899 60 E CA -0.699 55.600 56.400 -0.168 0.000 0.764 60 E CB 2.116 31.735 29.700 -0.135 0.000 1.227 60 E HN 0.464 nan 8.360 nan 0.000 0.421 61 A N 2.335 125.063 122.820 -0.153 0.000 2.422 61 A HA 0.616 4.936 4.320 -0.000 0.000 0.302 61 A C -0.769 176.842 177.584 0.045 0.000 1.041 61 A CA -0.636 51.359 52.037 -0.070 0.000 0.708 61 A CB 1.404 20.294 19.000 -0.182 0.000 1.257 61 A HN 0.342 nan 8.150 nan 0.000 0.414 62 V N 1.424 121.388 119.914 0.083 0.000 2.539 62 V HA 0.803 4.923 4.120 -0.000 0.000 0.292 62 V C 0.849 177.031 176.094 0.147 0.000 1.045 62 V CA 0.559 62.921 62.300 0.103 0.000 0.945 62 V CB 1.438 33.311 31.823 0.082 0.000 0.993 62 V HN 1.354 nan 8.190 nan 0.000 0.464 63 G N 2.881 111.765 108.800 0.140 0.000 2.788 63 G HA2 0.680 4.640 3.960 -0.000 0.000 0.293 63 G HA3 0.680 4.640 3.960 -0.000 0.000 0.293 63 G C -1.644 173.293 174.900 0.062 0.000 1.392 63 G CA -0.459 44.718 45.100 0.128 0.000 0.810 63 G HN 0.636 nan 8.290 nan 0.000 0.508 64 E N -0.220 119.994 120.200 0.023 0.000 2.246 64 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 64 E C -0.722 175.874 176.600 -0.007 0.000 0.880 64 E CA -0.653 55.762 56.400 0.025 0.000 0.762 64 E CB 2.275 32.000 29.700 0.042 0.000 1.180 64 E HN 0.273 nan 8.360 nan 0.000 0.416 65 V N 4.838 124.753 119.914 0.001 0.000 2.540 65 V HA -0.034 4.086 4.120 -0.000 0.000 0.297 65 V C 0.918 177.017 176.094 0.009 0.000 1.024 65 V CA 0.291 62.581 62.300 -0.016 0.000 1.105 65 V CB 1.118 32.951 31.823 0.016 0.000 0.938 65 V HN 0.727 nan 8.190 nan 0.000 0.482 66 V N 3.503 123.412 119.914 -0.007 0.000 3.212 66 V HA 0.242 4.362 4.120 -0.000 0.000 0.244 66 V C 0.586 176.660 176.094 -0.034 0.000 1.151 66 V CA 0.836 63.142 62.300 0.009 0.000 1.119 66 V CB 0.461 32.319 31.823 0.059 0.000 0.838 66 V HN 0.992 nan 8.190 nan 0.000 0.470 67 E N -0.024 120.143 120.200 -0.054 0.000 2.380 67 E HA 0.497 4.847 4.350 -0.000 0.000 0.281 67 E C -1.805 174.765 176.600 -0.051 0.000 0.999 67 E CA -0.397 55.968 56.400 -0.058 0.000 0.800 67 E CB 2.647 32.290 29.700 -0.094 0.000 1.228 67 E HN 0.014 nan 8.360 nan 0.000 0.436 68 V N 0.245 120.138 119.914 -0.034 0.000 2.876 68 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 68 V C 0.391 176.460 176.094 -0.041 0.000 1.085 68 V CA -0.148 62.135 62.300 -0.028 0.000 0.945 68 V CB 1.402 33.233 31.823 0.012 0.000 1.017 68 V HN 0.727 nan 8.190 nan 0.000 0.428 69 G N 1.553 110.322 108.800 -0.051 0.000 2.667 69 G HA2 0.370 4.330 3.960 -0.000 0.000 0.250 69 G HA3 0.370 4.330 3.960 -0.000 0.000 0.250 69 G C 1.043 175.874 174.900 -0.116 0.000 1.212 69 G CA 0.145 45.197 45.100 -0.080 0.000 0.874 69 G HN 1.677 nan 8.290 nan 0.000 0.561 70 S N -0.840 114.772 115.700 -0.147 0.000 2.447 70 S HA -0.053 4.416 4.470 -0.000 0.000 0.233 70 S C 1.280 175.767 174.600 -0.188 0.000 1.006 70 S CA 1.277 59.392 58.200 -0.141 0.000 0.957 70 S CB 0.072 63.198 63.200 -0.123 0.000 0.773 70 S HN 0.543 nan 8.310 nan 0.000 0.507 71 E N 1.044 121.044 120.200 -0.334 0.000 2.474 71 E HA 0.271 4.621 4.350 -0.000 0.000 0.195 71 E C -0.201 176.283 176.600 -0.193 0.000 1.039 71 E CA -0.076 56.090 56.400 -0.390 0.000 0.881 71 E CB 0.463 29.554 29.700 -1.014 0.000 0.970 71 E HN 0.364 nan 8.360 nan 0.000 0.486 72 V N 2.650 122.497 119.914 -0.111 0.000 2.508 72 V HA 0.025 4.144 4.120 -0.000 0.000 0.281 72 V C 1.312 177.425 176.094 0.031 0.000 1.041 72 V CA 0.358 62.671 62.300 0.021 0.000 1.016 72 V CB 1.187 33.039 31.823 0.049 0.000 0.984 72 V HN -0.005 nan 8.190 nan 0.000 0.478 73 K N 2.034 122.468 120.400 0.056 0.000 2.399 73 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 73 K C 0.531 177.113 176.600 -0.029 0.000 1.117 73 K CA 0.302 56.596 56.287 0.012 0.000 0.965 73 K CB 0.451 32.959 32.500 0.012 0.000 0.983 73 K HN 0.571 nan 8.250 nan 0.000 0.531 74 D N -0.592 119.771 120.400 -0.062 0.000 2.407 74 D HA 0.161 4.801 4.640 -0.000 0.000 0.208 74 D C -0.426 175.529 176.300 -0.576 0.000 1.083 74 D CA 0.172 53.983 54.000 -0.314 0.000 0.844 74 D CB 0.463 41.000 40.800 -0.439 0.000 0.967 74 D HN -0.037 nan 8.370 nan 0.000 0.506 75 F N 0.865 120.849 119.950 0.058 0.000 2.576 75 F HA 0.405 4.932 4.527 -0.000 0.000 0.313 75 F C 0.282 176.099 175.800 0.028 0.000 1.078 75 F CA -1.117 56.906 58.000 0.038 0.000 0.921 75 F CB 2.032 40.998 39.000 -0.057 0.000 1.232 75 F HN -0.384 nan 8.300 nan 0.000 0.459 76 K N 0.616 121.144 120.400 0.213 0.000 2.509 76 K HA 0.670 4.990 4.320 -0.000 0.000 0.266 76 K C -3.386 173.274 176.600 0.099 0.000 0.987 76 K CA -2.386 53.970 56.287 0.115 0.000 0.868 76 K CB 1.966 34.509 32.500 0.071 0.000 1.421 76 K HN 0.091 nan 8.250 nan 0.000 0.444 77 P HA -0.007 nan 4.420 nan 0.000 0.261 77 P C 0.505 177.838 177.300 0.055 0.000 1.183 77 P CA 1.621 64.748 63.100 0.044 0.000 0.761 77 P CB 0.503 32.217 31.700 0.023 0.000 0.785 78 G N 2.343 111.179 108.800 0.059 0.000 2.232 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.226 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.226 78 G C -0.073 174.879 174.900 0.086 0.000 0.996 78 G CA -0.427 44.711 45.100 0.063 0.000 0.626 78 G HN 0.490 nan 8.290 nan 0.000 0.509 79 D N 1.531 122.003 120.400 0.120 0.000 2.417 79 D HA 0.377 5.016 4.640 -0.000 0.000 0.250 79 D C 0.989 177.375 176.300 0.143 0.000 1.166 79 D CA 0.230 54.338 54.000 0.180 0.000 0.881 79 D CB 0.496 41.470 40.800 0.291 0.000 1.164 79 D HN 0.391 nan 8.370 nan 0.000 0.467 80 R N 1.126 121.714 120.500 0.147 0.000 2.308 80 R HA 0.444 4.784 4.340 -0.000 0.000 0.305 80 R C -0.157 176.217 176.300 0.124 0.000 1.053 80 R CA -0.633 55.535 56.100 0.114 0.000 0.957 80 R CB 1.027 31.388 30.300 0.102 0.000 1.022 80 R HN 0.259 nan 8.270 nan 0.000 0.461 81 V N -0.386 119.574 119.914 0.076 0.000 3.007 81 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 81 V C -0.405 175.720 176.094 0.052 0.000 1.120 81 V CA -1.055 61.269 62.300 0.039 0.000 0.980 81 V CB 2.155 33.925 31.823 -0.089 0.000 1.033 81 V HN 0.361 nan 8.190 nan 0.000 0.429 82 V N 3.257 123.200 119.914 0.049 0.000 2.465 82 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 82 V C 0.019 176.146 176.094 0.055 0.000 1.045 82 V CA -0.318 62.018 62.300 0.060 0.000 0.938 82 V CB 1.547 33.407 31.823 0.063 0.000 0.986 82 V HN 0.773 nan 8.190 nan 0.000 0.467 83 V N 7.825 127.794 119.914 0.091 0.000 2.347 83 V HA 0.357 4.477 4.120 -0.000 0.000 0.280 83 V C -2.291 173.895 176.094 0.152 0.000 1.021 83 V CA -2.041 60.345 62.300 0.143 0.000 0.847 83 V CB 1.561 33.522 31.823 0.229 0.000 0.990 83 V HN 0.747 nan 8.190 nan 0.000 0.444 84 P HA 0.202 nan 4.420 nan 0.000 0.271 84 P C 0.650 178.093 177.300 0.238 0.000 1.216 84 P CA -0.142 63.051 63.100 0.155 0.000 0.776 84 P CB 1.098 32.878 31.700 0.135 0.000 0.881 85 A N 3.437 126.372 122.820 0.193 0.000 1.940 85 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 85 A C 0.994 178.723 177.584 0.241 0.000 1.176 85 A CA 1.405 53.597 52.037 0.258 0.000 0.631 85 A CB -0.946 18.100 19.000 0.077 0.000 0.814 85 A HN 0.494 nan 8.150 nan 0.000 0.446 86 I N 1.097 121.743 120.570 0.126 0.000 2.325 86 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 86 I C 0.335 176.495 176.117 0.072 0.000 1.019 86 I CA 0.366 61.725 61.300 0.098 0.000 1.302 86 I CB 1.382 39.426 38.000 0.073 0.000 1.401 86 I HN 0.209 nan 8.210 nan 0.000 0.485 87 T N 4.883 119.426 114.554 -0.019 0.000 3.226 87 T HA 0.530 4.879 4.350 -0.000 0.000 0.378 87 T C -2.730 171.903 174.700 -0.112 0.000 1.380 87 T CA -1.918 60.156 62.100 -0.043 0.000 1.396 87 T CB 0.752 69.524 68.868 -0.161 0.000 1.044 87 T HN 0.132 nan 8.240 nan 0.000 0.586 88 P HA 0.287 nan 4.420 nan 0.000 0.276 88 P C -0.259 176.818 177.300 -0.371 0.000 1.244 88 P CA -0.364 62.492 63.100 -0.406 0.000 0.801 88 P CB 0.600 31.797 31.700 -0.838 0.000 1.006 89 D N 0.540 120.781 120.400 -0.266 0.000 2.371 89 D HA -0.007 4.632 4.640 -0.000 0.000 0.256 89 D C -0.057 176.106 176.300 -0.227 0.000 1.193 89 D CA 0.041 53.952 54.000 -0.148 0.000 0.881 89 D CB 0.193 40.940 40.800 -0.088 0.000 1.143 89 D HN 0.303 nan 8.370 nan 0.000 0.473 90 W N 3.198 124.478 121.300 -0.033 0.000 3.290 90 W HA 0.177 4.837 4.660 -0.000 0.000 0.287 90 W C 0.962 177.465 176.519 -0.027 0.000 1.288 90 W CA -0.432 56.896 57.345 -0.028 0.000 1.725 90 W CB 0.456 29.889 29.460 -0.045 0.000 1.103 90 W HN 0.123 nan 8.180 nan 0.000 0.670 91 R N 1.296 121.865 120.500 0.115 0.000 3.301 91 R HA 0.229 4.569 4.340 -0.000 0.000 0.286 91 R C -0.153 176.166 176.300 0.031 0.000 1.386 91 R CA 0.123 56.262 56.100 0.065 0.000 1.607 91 R CB 0.124 30.434 30.300 0.017 0.000 1.305 91 R HN -0.099 nan 8.270 nan 0.000 0.637 92 T N -3.835 110.741 114.554 0.037 0.000 2.843 92 T HA 0.128 4.478 4.350 -0.000 0.000 0.302 92 T C 1.298 176.021 174.700 0.039 0.000 1.232 92 T CA -0.561 61.552 62.100 0.022 0.000 1.009 92 T CB 1.622 70.488 68.868 -0.002 0.000 1.254 92 T HN 0.124 nan 8.240 nan 0.000 0.504 93 S N 0.762 116.483 115.700 0.036 0.000 2.370 93 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 93 S C 1.563 176.203 174.600 0.067 0.000 1.033 93 S CA 1.635 59.864 58.200 0.048 0.000 1.011 93 S CB -0.913 62.311 63.200 0.039 0.000 0.852 93 S HN 0.804 nan 8.310 nan 0.000 0.457 94 E N 1.276 121.516 120.200 0.067 0.000 2.070 94 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 94 E C 2.148 178.817 176.600 0.115 0.000 1.004 94 E CA 1.313 57.777 56.400 0.107 0.000 0.805 94 E CB -0.780 28.979 29.700 0.098 0.000 0.744 94 E HN 0.412 nan 8.360 nan 0.000 0.451 95 V N 0.861 120.819 119.914 0.073 0.000 2.332 95 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 95 V C 2.192 178.358 176.094 0.120 0.000 1.055 95 V CA 1.992 64.352 62.300 0.100 0.000 1.038 95 V CB -0.494 31.401 31.823 0.119 0.000 0.651 95 V HN 0.318 nan 8.190 nan 0.000 0.450 96 Q N -0.465 119.394 119.800 0.099 0.000 2.226 96 Q HA -0.135 4.204 4.340 -0.000 0.000 0.204 96 Q C 2.211 178.259 176.000 0.080 0.000 0.975 96 Q CA 1.039 56.893 55.803 0.085 0.000 0.866 96 Q CB -0.134 28.645 28.738 0.069 0.000 0.915 96 Q HN 0.611 nan 8.270 nan 0.000 0.440 97 R N -0.559 120.001 120.500 0.100 0.000 2.313 97 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 97 R C 0.903 177.242 176.300 0.066 0.000 0.958 97 R CA 0.581 56.755 56.100 0.123 0.000 1.047 97 R CB 0.318 30.741 30.300 0.204 0.000 0.955 97 R HN 0.315 nan 8.270 nan 0.000 0.481 98 G N 0.730 109.536 108.800 0.011 0.000 2.137 98 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 98 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 98 G C -0.409 174.247 174.900 -0.406 0.000 1.002 98 G CA -0.179 44.832 45.100 -0.149 0.000 0.702 98 G HN 0.392 nan 8.290 nan 0.000 0.515 99 Y N 1.244 121.573 120.300 0.048 0.000 2.638 99 Y HA 0.307 4.856 4.550 -0.000 0.000 0.367 99 Y C 1.779 177.596 175.900 -0.137 0.000 1.001 99 Y CA -0.522 57.564 58.100 -0.022 0.000 1.133 99 Y CB -0.252 38.266 38.460 0.097 0.000 1.199 99 Y HN 0.503 nan 8.280 nan 0.000 0.642 100 H N -0.933 118.081 119.070 -0.093 0.000 2.426 100 H HA -0.190 4.365 4.556 -0.000 0.000 0.298 100 H C 0.727 175.850 175.328 -0.342 0.000 1.107 100 H CA 1.832 57.673 56.048 -0.345 0.000 1.298 100 H CB 0.197 29.548 29.762 -0.685 0.000 1.377 100 H HN 0.446 nan 8.280 nan 0.000 0.519 101 Q N 0.662 120.038 119.800 -0.707 0.000 2.248 101 Q HA -0.123 4.217 4.340 -0.000 0.000 0.208 101 Q C 0.817 176.429 176.000 -0.648 0.000 0.984 101 Q CA 1.462 56.851 55.803 -0.689 0.000 0.875 101 Q CB -0.044 28.148 28.738 -0.909 0.000 0.910 101 Q HN 0.754 nan 8.270 nan 0.000 0.433 102 H N -1.699 117.339 119.070 -0.054 0.000 2.475 102 H HA 0.284 4.839 4.556 -0.000 0.000 0.276 102 H C -0.345 174.959 175.328 -0.040 0.000 1.126 102 H CA -0.247 55.781 56.048 -0.034 0.000 1.023 102 H CB 0.347 30.086 29.762 -0.038 0.000 1.669 102 H HN -0.016 nan 8.280 nan 0.000 0.573 103 S N 0.525 116.204 115.700 -0.036 0.000 2.466 103 S HA 0.304 4.774 4.470 -0.000 0.000 0.286 103 S C 1.442 176.016 174.600 -0.043 0.000 1.221 103 S CA 0.808 58.973 58.200 -0.060 0.000 1.091 103 S CB -0.265 62.831 63.200 -0.174 0.000 0.956 103 S HN 0.820 nan 8.310 nan 0.000 0.501 104 G N 2.980 111.771 108.800 -0.016 0.000 2.159 104 G HA2 0.060 4.020 3.960 -0.000 0.000 0.256 104 G HA3 0.060 4.020 3.960 -0.000 0.000 0.256 104 G C 0.716 175.612 174.900 -0.005 0.000 0.977 104 G CA -0.135 44.955 45.100 -0.017 0.000 0.652 104 G HN 1.850 nan 8.290 nan 0.000 0.531 105 G N -1.558 107.254 108.800 0.019 0.000 2.345 105 G HA2 0.485 4.444 3.960 -0.000 0.000 0.310 105 G HA3 0.485 4.444 3.960 -0.000 0.000 0.310 105 G C -0.281 174.664 174.900 0.074 0.000 1.476 105 G CA 0.039 45.154 45.100 0.025 0.000 0.978 105 G HN 1.142 nan 8.290 nan 0.000 0.656 106 M N 1.092 120.719 119.600 0.046 0.000 2.338 106 M HA 0.243 4.723 4.480 -0.000 0.000 0.360 106 M C 1.026 177.451 176.300 0.209 0.000 1.547 106 M CA 0.523 55.865 55.300 0.069 0.000 1.001 106 M CB -0.338 32.247 32.600 -0.026 0.000 2.008 106 M HN 1.136 nan 8.290 nan 0.000 0.464 107 L N 3.645 125.154 121.223 0.477 0.000 4.625 107 L HA -0.322 4.018 4.340 -0.000 0.000 0.428 107 L C 1.321 178.294 176.870 0.171 0.000 1.129 107 L CA 1.229 56.257 54.840 0.314 0.000 0.978 107 L CB -2.287 39.969 42.059 0.328 0.000 2.043 107 L HN 0.872 nan 8.230 nan 0.000 0.847 108 A N -0.445 122.434 122.820 0.099 0.000 2.172 108 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 108 A C 2.202 179.761 177.584 -0.041 0.000 1.154 108 A CA 1.427 53.468 52.037 0.006 0.000 0.701 108 A CB -0.557 18.436 19.000 -0.011 0.000 0.789 108 A HN 0.585 nan 8.150 nan 0.000 0.465 109 G N -1.719 107.055 108.800 -0.043 0.000 2.534 109 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 109 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 109 G C 0.388 175.296 174.900 0.013 0.000 1.128 109 G CA 0.333 45.389 45.100 -0.073 0.000 0.784 109 G HN 0.585 nan 8.290 nan 0.000 0.542 110 W N 2.068 123.284 121.300 -0.139 0.000 2.416 110 W HA 0.570 5.229 4.660 -0.000 0.000 0.318 110 W C 0.756 177.188 176.519 -0.145 0.000 1.150 110 W CA -1.599 55.658 57.345 -0.147 0.000 1.392 110 W CB 0.680 30.054 29.460 -0.143 0.000 1.311 110 W HN -0.083 nan 8.180 nan 0.000 0.436 111 K N 4.010 124.217 120.400 -0.321 0.000 2.273 111 K HA 0.097 4.417 4.320 -0.000 0.000 0.206 111 K C 0.249 176.585 176.600 -0.440 0.000 1.072 111 K CA -0.075 55.937 56.287 -0.458 0.000 0.953 111 K CB -0.235 32.031 32.500 -0.389 0.000 1.043 111 K HN 0.007 nan 8.250 nan 0.000 0.477 112 F N 3.466 123.333 119.950 -0.140 0.000 2.579 112 F HA -0.168 4.359 4.527 -0.000 0.000 0.397 112 F C 1.096 176.831 175.800 -0.109 0.000 1.027 112 F CA 0.740 58.702 58.000 -0.063 0.000 1.217 112 F CB -0.473 38.564 39.000 0.062 0.000 0.986 112 F HN 0.299 nan 8.300 nan 0.000 0.551 113 S N 0.523 116.273 115.700 0.084 0.000 3.549 113 S HA -0.344 4.126 4.470 -0.000 0.000 0.366 113 S C 0.419 174.877 174.600 -0.237 0.000 1.012 113 S CA 1.181 59.371 58.200 -0.016 0.000 1.141 113 S CB -1.636 61.616 63.200 0.086 0.000 0.910 113 S HN 0.921 nan 8.310 nan 0.000 0.471 114 N N 0.196 118.626 118.700 -0.450 0.000 3.137 114 N HA 0.152 4.892 4.740 -0.000 0.000 0.265 114 N C 1.077 176.351 175.510 -0.395 0.000 0.926 114 N CA 1.271 53.921 53.050 -0.667 0.000 1.169 114 N CB -0.160 37.464 38.487 -1.438 0.000 1.394 114 N HN 0.838 nan 8.380 nan 0.000 1.009 115 V N -0.910 118.782 119.914 -0.371 0.000 3.578 115 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 115 V C 0.282 176.277 176.094 -0.164 0.000 1.376 115 V CA 0.139 62.301 62.300 -0.230 0.000 1.083 115 V CB -0.642 31.053 31.823 -0.214 0.000 0.911 115 V HN 0.471 nan 8.190 nan 0.000 0.433 116 K N -1.049 119.259 120.400 -0.153 0.000 2.533 116 K HA 0.440 4.760 4.320 -0.000 0.000 0.272 116 K C -1.687 174.921 176.600 0.014 0.000 0.985 116 K CA -0.808 55.441 56.287 -0.063 0.000 0.876 116 K CB 1.763 34.227 32.500 -0.060 0.000 1.452 116 K HN -0.054 nan 8.250 nan 0.000 0.439 117 D N 1.157 121.600 120.400 0.071 0.000 2.458 117 D HA 0.111 4.750 4.640 -0.000 0.000 0.243 117 D C 0.493 176.907 176.300 0.190 0.000 1.146 117 D CA 0.653 54.715 54.000 0.104 0.000 0.877 117 D CB 1.183 42.059 40.800 0.126 0.000 1.176 117 D HN 0.669 nan 8.370 nan 0.000 0.461 118 G N 0.255 109.099 108.800 0.074 0.000 2.494 118 G HA2 0.260 4.220 3.960 -0.000 0.000 0.270 118 G HA3 0.260 4.220 3.960 -0.000 0.000 0.270 118 G C 1.139 175.861 174.900 -0.297 0.000 1.423 118 G CA -0.080 44.972 45.100 -0.080 0.000 1.055 118 G HN 0.370 nan 8.290 nan 0.000 0.536 119 V N -3.392 116.115 119.914 -0.680 0.000 3.608 119 V HA 0.313 4.433 4.120 -0.000 0.000 0.269 119 V C 0.873 176.918 176.094 -0.082 0.000 1.245 119 V CA 0.148 61.979 62.300 -0.782 0.000 1.138 119 V CB -0.674 30.340 31.823 -1.350 0.000 0.841 119 V HN 0.292 nan 8.190 nan 0.000 0.451 120 F N 3.293 123.197 119.950 -0.076 0.000 2.665 120 F HA 0.699 5.225 4.527 -0.000 0.000 0.360 120 F C 1.137 177.038 175.800 0.168 0.000 1.168 120 F CA -0.489 57.501 58.000 -0.016 0.000 1.366 120 F CB -0.771 38.213 39.000 -0.026 0.000 1.592 120 F HN 0.323 nan 8.300 nan 0.000 0.610 121 G N -0.649 108.446 108.800 0.491 0.000 2.660 121 G HA2 0.258 4.217 3.960 -0.000 0.000 0.294 121 G HA3 0.258 4.217 3.960 -0.000 0.000 0.294 121 G C 0.425 175.639 174.900 0.523 0.000 1.369 121 G CA -0.526 44.900 45.100 0.543 0.000 0.912 121 G HN 0.186 nan 8.290 nan 0.000 0.479 122 E N -0.638 119.702 120.200 0.234 0.000 2.118 122 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 122 E C -0.296 175.942 176.600 -0.604 0.000 0.992 122 E CA 1.133 57.343 56.400 -0.316 0.000 0.804 122 E CB 0.017 29.426 29.700 -0.485 0.000 0.741 122 E HN 0.347 nan 8.360 nan 0.000 0.458 123 F N -1.220 118.815 119.950 0.143 0.000 2.613 123 F HA 0.394 4.921 4.527 -0.000 0.000 0.314 123 F C -0.504 175.408 175.800 0.186 0.000 1.075 123 F CA -1.271 56.760 58.000 0.051 0.000 0.945 123 F CB 1.572 40.573 39.000 0.002 0.000 1.310 123 F HN -0.153 nan 8.300 nan 0.000 0.467 124 F N -1.136 118.999 119.950 0.309 0.000 2.629 124 F HA 0.551 5.077 4.527 -0.000 0.000 0.316 124 F C -1.195 174.781 175.800 0.292 0.000 1.081 124 F CA -1.023 57.136 58.000 0.265 0.000 0.954 124 F CB 1.324 40.420 39.000 0.160 0.000 1.337 124 F HN 0.531 nan 8.300 nan 0.000 0.474 125 H N 1.398 120.753 119.070 0.474 0.000 2.488 125 H HA 0.643 5.199 4.556 -0.000 0.000 0.322 125 H C -1.664 173.905 175.328 0.401 0.000 1.078 125 H CA -0.500 55.732 56.048 0.306 0.000 1.260 125 H CB 1.802 31.686 29.762 0.204 0.000 1.425 125 H HN 0.619 nan 8.280 nan 0.000 0.471 126 V N 7.499 127.384 119.914 -0.048 0.000 2.357 126 V HA 0.072 4.192 4.120 -0.000 0.000 0.284 126 V C 0.261 176.268 176.094 -0.145 0.000 1.018 126 V CA -1.117 61.229 62.300 0.075 0.000 0.841 126 V CB 1.107 33.011 31.823 0.134 0.000 0.991 126 V HN 0.809 nan 8.190 nan 0.000 0.437 127 N N 3.635 122.359 118.700 0.041 0.000 2.513 127 N HA 0.034 4.774 4.740 -0.000 0.000 0.268 127 N C 0.013 175.581 175.510 0.096 0.000 1.180 127 N CA -0.128 52.991 53.050 0.115 0.000 0.948 127 N CB 0.943 39.526 38.487 0.160 0.000 1.083 127 N HN 0.706 nan 8.380 nan 0.000 0.455 128 D N 0.385 120.865 120.400 0.132 0.000 3.082 128 D HA -0.188 4.452 4.640 -0.000 0.000 0.234 128 D C 0.868 177.232 176.300 0.106 0.000 1.159 128 D CA 0.731 54.827 54.000 0.161 0.000 0.875 128 D CB -0.764 40.152 40.800 0.194 0.000 0.946 128 D HN 0.738 nan 8.370 nan 0.000 0.411 129 A N 2.442 125.306 122.820 0.073 0.000 1.902 129 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 129 A C 1.900 179.500 177.584 0.027 0.000 1.181 129 A CA 1.821 53.835 52.037 -0.038 0.000 0.623 129 A CB -0.067 18.900 19.000 -0.056 0.000 0.818 129 A HN 0.479 nan 8.150 nan 0.000 0.443 130 D N -0.702 119.824 120.400 0.211 0.000 2.182 130 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 130 D C 1.712 178.094 176.300 0.137 0.000 0.986 130 D CA 1.104 55.284 54.000 0.301 0.000 0.847 130 D CB -0.151 40.767 40.800 0.196 0.000 0.942 130 D HN 0.301 nan 8.370 nan 0.000 0.467 131 M N -0.426 119.172 119.600 -0.004 0.000 2.509 131 M HA 0.055 4.534 4.480 -0.000 0.000 0.250 131 M C 0.585 176.818 176.300 -0.112 0.000 1.132 131 M CA 0.529 55.688 55.300 -0.235 0.000 1.080 131 M CB 0.151 32.451 32.600 -0.501 0.000 1.408 131 M HN -0.113 nan 8.290 nan 0.000 0.484 132 N N 0.005 118.710 118.700 0.009 0.000 2.194 132 N HA 0.352 5.091 4.740 -0.000 0.000 0.231 132 N C -0.517 174.968 175.510 -0.041 0.000 1.247 132 N CA 0.139 53.227 53.050 0.064 0.000 0.884 132 N CB 1.832 40.403 38.487 0.139 0.000 1.146 132 N HN 0.232 nan 8.380 nan 0.000 0.516 133 L N 0.239 121.340 121.223 -0.204 0.000 2.354 133 L HA 0.852 5.192 4.340 -0.000 0.000 0.264 133 L C -0.658 176.103 176.870 -0.182 0.000 1.008 133 L CA -1.025 53.566 54.840 -0.414 0.000 0.819 133 L CB 2.250 43.608 42.059 -1.168 0.000 1.339 133 L HN -0.144 nan 8.230 nan 0.000 0.420 134 A N 0.376 123.151 122.820 -0.075 0.000 2.381 134 A HA 0.516 4.836 4.320 -0.000 0.000 0.299 134 A C -0.909 176.762 177.584 0.145 0.000 1.049 134 A CA -0.623 51.493 52.037 0.132 0.000 0.715 134 A CB 0.715 19.780 19.000 0.108 0.000 1.222 134 A HN 0.713 nan 8.150 nan 0.000 0.428 135 H N 1.375 120.640 119.070 0.325 0.000 3.001 135 H HA 0.084 4.640 4.556 -0.000 0.000 0.334 135 H C -0.591 174.805 175.328 0.114 0.000 1.034 135 H CA 0.696 56.877 56.048 0.221 0.000 1.420 135 H CB 1.034 30.869 29.762 0.122 0.000 1.405 135 H HN 0.481 nan 8.280 nan 0.000 0.593 136 L N 6.982 128.329 121.223 0.207 0.000 2.262 136 L HA 0.324 4.664 4.340 -0.000 0.000 0.288 136 L C -2.199 174.741 176.870 0.116 0.000 1.035 136 L CA -1.773 53.148 54.840 0.135 0.000 0.820 136 L CB 0.879 43.005 42.059 0.112 0.000 1.204 136 L HN 0.397 nan 8.230 nan 0.000 0.424 137 P HA 0.090 nan 4.420 nan 0.000 0.267 137 P C 0.046 177.412 177.300 0.110 0.000 1.200 137 P CA -0.137 63.010 63.100 0.078 0.000 0.772 137 P CB 0.397 32.142 31.700 0.076 0.000 0.855 138 K N 1.736 122.195 120.400 0.099 0.000 2.211 138 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 138 K C 0.871 177.525 176.600 0.090 0.000 1.050 138 K CA 1.455 57.793 56.287 0.085 0.000 0.945 138 K CB -0.261 32.279 32.500 0.068 0.000 0.732 138 K HN 0.217 nan 8.250 nan 0.000 0.451 139 E N 1.238 121.514 120.200 0.126 0.000 2.265 139 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 139 E C 0.332 176.970 176.600 0.064 0.000 0.996 139 E CA 0.634 57.087 56.400 0.089 0.000 0.832 139 E CB -0.127 29.629 29.700 0.095 0.000 0.756 139 E HN 0.371 nan 8.360 nan 0.000 0.491 140 I N 2.487 123.118 120.570 0.103 0.000 2.352 140 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 140 I C -2.120 174.034 176.117 0.063 0.000 1.036 140 I CA -2.383 58.966 61.300 0.081 0.000 1.336 140 I CB 0.823 38.890 38.000 0.111 0.000 1.407 140 I HN -0.173 nan 8.210 nan 0.000 0.497 141 P HA 0.067 nan 4.420 nan 0.000 0.266 141 P C 0.838 178.165 177.300 0.044 0.000 1.195 141 P CA -0.159 62.964 63.100 0.037 0.000 0.768 141 P CB 0.717 32.432 31.700 0.025 0.000 0.838 142 L N 1.855 123.103 121.223 0.042 0.000 2.042 142 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 142 L C 2.292 179.187 176.870 0.042 0.000 1.076 142 L CA 1.574 56.442 54.840 0.047 0.000 0.749 142 L CB -0.727 41.361 42.059 0.048 0.000 0.893 142 L HN 0.526 nan 8.230 nan 0.000 0.432 143 E N 0.613 120.832 120.200 0.032 0.000 2.204 143 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 143 E C 2.092 178.711 176.600 0.032 0.000 0.989 143 E CA 1.290 57.707 56.400 0.028 0.000 0.824 143 E CB -0.197 29.511 29.700 0.013 0.000 0.756 143 E HN 0.484 nan 8.360 nan 0.000 0.477 144 A N 2.119 124.962 122.820 0.038 0.000 1.874 144 A HA 0.185 4.505 4.320 -0.000 0.000 0.214 144 A C 2.548 180.157 177.584 0.043 0.000 1.189 144 A CA 1.626 53.691 52.037 0.047 0.000 0.615 144 A CB -0.681 18.352 19.000 0.055 0.000 0.830 144 A HN 0.339 nan 8.150 nan 0.000 0.443 145 A N -0.650 122.199 122.820 0.047 0.000 1.940 145 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 145 A C 2.233 179.839 177.584 0.036 0.000 1.176 145 A CA 1.821 53.887 52.037 0.048 0.000 0.631 145 A CB -0.996 18.040 19.000 0.060 0.000 0.814 145 A HN 0.851 nan 8.150 nan 0.000 0.446 146 V N -0.348 119.586 119.914 0.034 0.000 3.141 146 V HA -0.098 4.021 4.120 -0.000 0.000 0.265 146 V C 1.871 177.970 176.094 0.010 0.000 1.126 146 V CA 1.469 63.785 62.300 0.026 0.000 1.141 146 V CB -0.536 31.307 31.823 0.033 0.000 0.743 146 V HN 0.511 nan 8.190 nan 0.000 0.492 147 M N -0.807 118.796 119.600 0.006 0.000 2.562 147 M HA 0.114 4.594 4.480 -0.000 0.000 0.257 147 M C 1.831 178.105 176.300 -0.045 0.000 1.099 147 M CA 1.260 56.550 55.300 -0.015 0.000 1.099 147 M CB -0.609 31.985 32.600 -0.009 0.000 1.427 147 M HN 0.345 nan 8.290 nan 0.000 0.489 148 I N 0.510 121.061 120.570 -0.032 0.000 2.233 148 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 148 I C -0.545 175.552 176.117 -0.033 0.000 1.093 148 I CA 1.099 62.368 61.300 -0.052 0.000 1.380 148 I CB -1.713 36.276 38.000 -0.018 0.000 1.067 148 I HN 0.127 nan 8.210 nan 0.000 0.413 149 P HA -0.164 nan 4.420 nan 0.000 0.219 149 P C 0.727 178.046 177.300 0.031 0.000 1.146 149 P CA 1.641 64.762 63.100 0.035 0.000 0.808 149 P CB 0.148 31.878 31.700 0.049 0.000 0.779 150 D N -3.585 116.820 120.400 0.009 0.000 2.829 150 D HA 0.041 4.681 4.640 -0.000 0.000 0.250 150 D C 1.711 177.989 176.300 -0.036 0.000 1.304 150 D CA 0.349 54.348 54.000 -0.002 0.000 1.197 150 D CB -0.627 40.221 40.800 0.080 0.000 1.501 150 D HN -0.301 nan 8.370 nan 0.000 0.424 151 M N 0.656 120.232 119.600 -0.041 0.000 2.065 151 M HA -0.077 4.403 4.480 -0.000 0.000 0.259 151 M C 2.422 178.657 176.300 -0.108 0.000 1.069 151 M CA 1.414 56.679 55.300 -0.057 0.000 1.110 151 M CB -1.083 31.486 32.600 -0.052 0.000 1.328 151 M HN 0.250 nan 8.290 nan 0.000 0.405 152 M N -0.943 118.545 119.600 -0.187 0.000 2.193 152 M HA -0.154 4.325 4.480 -0.000 0.000 0.265 152 M C 2.260 178.320 176.300 -0.400 0.000 1.071 152 M CA 1.759 56.806 55.300 -0.422 0.000 1.140 152 M CB -0.209 32.082 32.600 -0.516 0.000 1.369 152 M HN 0.336 nan 8.290 nan 0.000 0.423 153 T N -0.378 114.062 114.554 -0.190 0.000 2.788 153 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 153 T C 1.497 176.221 174.700 0.041 0.000 1.044 153 T CA 2.210 64.275 62.100 -0.059 0.000 1.139 153 T CB -0.284 68.569 68.868 -0.025 0.000 0.867 153 T HN 0.505 nan 8.240 nan 0.000 0.454 154 T N 0.409 114.973 114.554 0.016 0.000 2.698 154 T HA 0.092 4.442 4.350 -0.000 0.000 0.260 154 T C 2.062 176.847 174.700 0.141 0.000 1.044 154 T CA 1.275 63.418 62.100 0.072 0.000 1.149 154 T CB -1.091 67.783 68.868 0.011 0.000 0.864 154 T HN 0.521 nan 8.240 nan 0.000 0.419 155 G N 0.992 109.861 108.800 0.115 0.000 2.476 155 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 155 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 155 G C 1.266 176.369 174.900 0.337 0.000 1.164 155 G CA 0.641 45.853 45.100 0.186 0.000 0.768 155 G HN 0.378 nan 8.290 nan 0.000 0.560 156 F N 0.282 120.264 119.950 0.053 0.000 2.234 156 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 156 F C 2.322 178.191 175.800 0.114 0.000 1.087 156 F CA 0.747 58.788 58.000 0.068 0.000 1.340 156 F CB -1.022 38.020 39.000 0.070 0.000 1.031 156 F HN 0.268 nan 8.300 nan 0.000 0.500 157 H N -0.237 118.964 119.070 0.218 0.000 2.457 157 H HA 0.007 4.563 4.556 -0.000 0.000 0.294 157 H C 2.380 177.767 175.328 0.099 0.000 1.064 157 H CA 1.233 57.361 56.048 0.133 0.000 1.330 157 H CB -0.531 29.292 29.762 0.102 0.000 1.395 157 H HN 0.204 nan 8.280 nan 0.000 0.541 158 G N -0.230 108.624 108.800 0.090 0.000 2.421 158 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 158 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 158 G C 1.911 176.800 174.900 -0.018 0.000 1.171 158 G CA 0.831 45.937 45.100 0.009 0.000 0.775 158 G HN 0.553 nan 8.290 nan 0.000 0.543 159 A N 0.596 123.420 122.820 0.007 0.000 1.969 159 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 159 A C 2.154 179.716 177.584 -0.036 0.000 1.169 159 A CA 1.879 53.897 52.037 -0.032 0.000 0.635 159 A CB -0.268 18.680 19.000 -0.086 0.000 0.810 159 A HN 0.482 nan 8.150 nan 0.000 0.445 160 E N -0.100 120.086 120.200 -0.023 0.000 2.028 160 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 160 E C 1.891 178.454 176.600 -0.061 0.000 0.984 160 E CA 0.972 57.364 56.400 -0.013 0.000 0.800 160 E CB -0.298 29.446 29.700 0.073 0.000 0.758 160 E HN 0.582 nan 8.360 nan 0.000 0.448 161 L N 0.776 121.897 121.223 -0.171 0.000 2.129 161 L HA -0.190 4.149 4.340 -0.000 0.000 0.212 161 L C 2.409 179.245 176.870 -0.057 0.000 1.087 161 L CA 0.882 55.635 54.840 -0.146 0.000 0.757 161 L CB -0.452 41.466 42.059 -0.235 0.000 0.896 161 L HN 0.154 nan 8.230 nan 0.000 0.434 162 A N -1.047 121.745 122.820 -0.046 0.000 2.209 162 A HA -0.154 4.166 4.320 -0.000 0.000 0.212 162 A C 0.843 178.423 177.584 -0.006 0.000 1.158 162 A CA 0.646 52.673 52.037 -0.017 0.000 0.742 162 A CB -0.378 18.614 19.000 -0.014 0.000 0.790 162 A HN 0.509 nan 8.150 nan 0.000 0.472 163 D N -0.758 119.637 120.400 -0.009 0.000 2.740 163 D HA -0.166 4.473 4.640 -0.000 0.000 0.231 163 D C -0.404 175.894 176.300 -0.003 0.000 1.194 163 D CA 0.496 54.496 54.000 -0.001 0.000 0.673 163 D CB -1.707 39.099 40.800 0.010 0.000 0.995 163 D HN 0.522 nan 8.370 nan 0.000 0.411 164 I N 1.576 122.139 120.570 -0.011 0.000 2.556 164 I HA -0.014 4.155 4.170 -0.000 0.000 0.284 164 I C 1.196 177.306 176.117 -0.012 0.000 1.114 164 I CA -0.155 61.137 61.300 -0.013 0.000 1.418 164 I CB 0.660 38.645 38.000 -0.024 0.000 1.394 164 I HN 0.085 nan 8.210 nan 0.000 0.552 165 Q N 6.229 126.024 119.800 -0.009 0.000 2.227 165 Q HA 0.452 4.792 4.340 -0.000 0.000 0.245 165 Q C -0.317 175.676 176.000 -0.012 0.000 0.926 165 Q CA -0.654 55.143 55.803 -0.009 0.000 0.895 165 Q CB 1.437 30.172 28.738 -0.007 0.000 1.230 165 Q HN 0.541 nan 8.270 nan 0.000 0.450 166 M N 0.810 120.403 119.600 -0.012 0.000 2.269 166 M HA 0.126 4.606 4.480 -0.000 0.000 0.350 166 M C 0.977 177.270 176.300 -0.011 0.000 1.429 166 M CA 1.129 56.421 55.300 -0.013 0.000 1.063 166 M CB -0.057 32.535 32.600 -0.012 0.000 1.841 166 M HN 0.978 nan 8.290 nan 0.000 0.455 167 G N 1.712 110.505 108.800 -0.012 0.000 2.199 167 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.254 167 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.254 167 G C 0.241 175.136 174.900 -0.009 0.000 0.982 167 G CA 0.380 45.474 45.100 -0.010 0.000 0.632 167 G HN 0.870 nan 8.290 nan 0.000 0.529 168 S N 0.247 115.941 115.700 -0.009 0.000 2.593 168 S HA 0.618 5.088 4.470 -0.000 0.000 0.269 168 S C 0.594 175.190 174.600 -0.005 0.000 1.334 168 S CA 0.684 58.880 58.200 -0.006 0.000 1.015 168 S CB 1.523 64.719 63.200 -0.005 0.000 0.912 168 S HN 1.847 nan 8.310 nan 0.000 0.541 169 S N 0.776 116.475 115.700 -0.002 0.000 2.525 169 S HA 0.657 5.127 4.470 -0.000 0.000 0.278 169 S C -0.504 174.097 174.600 0.001 0.000 1.234 169 S CA -0.791 57.408 58.200 -0.001 0.000 1.058 169 S CB 0.754 63.955 63.200 0.001 0.000 0.983 169 S HN 0.784 nan 8.310 nan 0.000 0.495 170 V N 2.888 122.803 119.914 0.001 0.000 2.588 170 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 170 V C -0.463 175.634 176.094 0.006 0.000 1.042 170 V CA -0.843 61.459 62.300 0.003 0.000 0.877 170 V CB 1.884 33.707 31.823 -0.001 0.000 0.996 170 V HN 0.842 nan 8.190 nan 0.000 0.425 171 V N 4.875 124.794 119.914 0.008 0.000 2.394 171 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 171 V C -0.181 175.922 176.094 0.015 0.000 1.031 171 V CA -0.475 61.829 62.300 0.007 0.000 0.881 171 V CB 1.931 33.755 31.823 0.003 0.000 0.982 171 V HN 0.640 nan 8.190 nan 0.000 0.451 172 V N 6.877 126.802 119.914 0.018 0.000 2.328 172 V HA 0.434 4.553 4.120 -0.000 0.000 0.278 172 V C 0.033 176.147 176.094 0.033 0.000 1.021 172 V CA -0.373 61.945 62.300 0.029 0.000 0.838 172 V CB 1.391 33.235 31.823 0.036 0.000 0.999 172 V HN 0.650 nan 8.190 nan 0.000 0.447 173 I N 4.965 125.561 120.570 0.044 0.000 2.312 173 I HA 0.633 4.802 4.170 -0.000 0.000 0.291 173 I C 0.852 177.019 176.117 0.083 0.000 1.031 173 I CA 0.241 61.578 61.300 0.063 0.000 1.293 173 I CB 0.881 38.931 38.000 0.083 0.000 1.403 173 I HN 0.870 nan 8.210 nan 0.000 0.484 174 G N 6.559 115.416 108.800 0.095 0.000 3.225 174 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.686 174 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.686 174 G C -0.390 174.556 174.900 0.075 0.000 1.105 174 G CA -0.542 44.615 45.100 0.094 0.000 0.831 174 G HN 0.879 nan 8.290 nan 0.000 0.578 175 I N 0.660 121.277 120.570 0.078 0.000 3.707 175 I HA 0.542 4.712 4.170 -0.000 0.000 0.330 175 I C 1.022 177.184 176.117 0.075 0.000 1.572 175 I CA -0.157 61.191 61.300 0.079 0.000 1.104 175 I CB 0.259 38.309 38.000 0.084 0.000 1.240 175 I HN 0.716 nan 8.210 nan 0.000 0.475 176 G N 0.858 109.694 108.800 0.059 0.000 2.611 176 G HA2 0.379 4.338 3.960 -0.000 0.000 0.273 176 G HA3 0.379 4.338 3.960 -0.000 0.000 0.273 176 G C 1.075 176.002 174.900 0.045 0.000 1.305 176 G CA 0.167 45.295 45.100 0.046 0.000 1.010 176 G HN 0.370 nan 8.290 nan 0.000 0.509 177 A N -1.096 121.743 122.820 0.031 0.000 1.896 177 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 177 A C 2.608 180.194 177.584 0.003 0.000 1.206 177 A CA 2.518 54.568 52.037 0.021 0.000 0.647 177 A CB -0.981 18.023 19.000 0.007 0.000 0.828 177 A HN 0.597 nan 8.150 nan 0.000 0.455 178 V N -0.304 119.613 119.914 0.005 0.000 2.261 178 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 178 V C 2.858 178.968 176.094 0.026 0.000 1.047 178 V CA 2.142 64.447 62.300 0.009 0.000 1.015 178 V CB -1.506 30.322 31.823 0.008 0.000 0.642 178 V HN 0.669 nan 8.190 nan 0.000 0.446 179 G N -0.340 108.480 108.800 0.035 0.000 2.469 179 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 179 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 179 G C 1.574 176.500 174.900 0.045 0.000 1.136 179 G CA 1.161 46.288 45.100 0.046 0.000 0.759 179 G HN 0.490 nan 8.290 nan 0.000 0.562 180 L N -0.133 121.111 121.223 0.035 0.000 2.141 180 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 180 L C 2.927 179.716 176.870 -0.134 0.000 1.094 180 L CA 0.553 55.402 54.840 0.014 0.000 0.763 180 L CB -0.232 41.869 42.059 0.070 0.000 0.908 180 L HN 0.144 nan 8.230 nan 0.000 0.437 181 M N -0.693 118.853 119.600 -0.089 0.000 2.419 181 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 181 M C 2.312 178.718 176.300 0.177 0.000 1.082 181 M CA 1.220 56.531 55.300 0.018 0.000 1.119 181 M CB -1.375 31.227 32.600 0.004 0.000 1.398 181 M HN 0.278 nan 8.290 nan 0.000 0.453 182 G N 0.761 109.619 108.800 0.096 0.000 2.421 182 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 182 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 182 G C 1.657 176.576 174.900 0.032 0.000 1.171 182 G CA 0.411 45.559 45.100 0.079 0.000 0.775 182 G HN 0.405 nan 8.290 nan 0.000 0.543 183 I N 1.380 121.971 120.570 0.035 0.000 2.142 183 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 183 I C 3.344 179.473 176.117 0.020 0.000 1.078 183 I CA 1.056 62.379 61.300 0.039 0.000 1.343 183 I CB -0.366 37.688 38.000 0.090 0.000 1.046 183 I HN 0.253 nan 8.210 nan 0.000 0.405 184 A N 1.108 123.937 122.820 0.016 0.000 1.883 184 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 184 A C 2.442 179.920 177.584 -0.175 0.000 1.186 184 A CA 2.119 54.164 52.037 0.014 0.000 0.624 184 A CB -1.520 17.506 19.000 0.044 0.000 0.822 184 A HN 0.481 nan 8.150 nan 0.000 0.444 185 G N -0.611 108.001 108.800 -0.312 0.000 2.446 185 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.217 185 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.217 185 G C 1.775 176.468 174.900 -0.345 0.000 1.168 185 G CA 1.592 46.262 45.100 -0.717 0.000 0.771 185 G HN 0.859 nan 8.290 nan 0.000 0.551 186 A N 0.733 123.455 122.820 -0.164 0.000 1.908 186 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 186 A C 2.220 179.749 177.584 -0.092 0.000 1.181 186 A CA 2.212 54.190 52.037 -0.099 0.000 0.627 186 A CB -0.449 18.523 19.000 -0.046 0.000 0.818 186 A HN 0.428 nan 8.150 nan 0.000 0.445 187 K N -0.278 120.070 120.400 -0.085 0.000 2.097 187 K HA -0.009 4.310 4.320 -0.000 0.000 0.206 187 K C 1.497 178.047 176.600 -0.084 0.000 1.049 187 K CA 1.152 57.401 56.287 -0.063 0.000 0.933 187 K CB -0.254 32.224 32.500 -0.038 0.000 0.717 187 K HN 0.484 nan 8.250 nan 0.000 0.442 188 L N 0.796 121.932 121.223 -0.144 0.000 2.610 188 L HA 0.016 4.356 4.340 -0.000 0.000 0.232 188 L C 1.458 178.252 176.870 -0.127 0.000 1.149 188 L CA 0.192 54.944 54.840 -0.147 0.000 0.872 188 L CB -0.012 41.900 42.059 -0.244 0.000 0.992 188 L HN 0.098 nan 8.230 nan 0.000 0.447 189 R N -0.135 120.296 120.500 -0.115 0.000 2.397 189 R HA 0.253 4.592 4.340 -0.000 0.000 0.241 189 R C 1.092 177.363 176.300 -0.049 0.000 0.914 189 R CA 0.630 56.684 56.100 -0.076 0.000 1.071 189 R CB 0.613 30.869 30.300 -0.075 0.000 1.116 189 R HN 0.289 nan 8.270 nan 0.000 0.524 190 G N 0.673 109.444 108.800 -0.048 0.000 2.134 190 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.209 190 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.209 190 G C 0.277 175.161 174.900 -0.028 0.000 0.993 190 G CA 0.010 45.090 45.100 -0.032 0.000 0.669 190 G HN 0.509 nan 8.290 nan 0.000 0.519 191 A N -0.039 122.762 122.820 -0.032 0.000 2.483 191 A HA 0.696 5.016 4.320 -0.000 0.000 0.238 191 A C 1.570 179.143 177.584 -0.018 0.000 1.070 191 A CA 1.380 53.404 52.037 -0.023 0.000 0.770 191 A CB 0.413 19.399 19.000 -0.024 0.000 1.008 191 A HN 1.512 nan 8.150 nan 0.000 0.497 192 G N 0.847 109.639 108.800 -0.013 0.000 2.558 192 G HA2 0.140 4.100 3.960 -0.000 0.000 0.218 192 G HA3 0.140 4.100 3.960 -0.000 0.000 0.218 192 G C 0.756 175.651 174.900 -0.008 0.000 1.567 192 G CA -0.030 45.064 45.100 -0.010 0.000 0.950 192 G HN 0.845 nan 8.290 nan 0.000 0.517 193 R N 0.265 120.761 120.500 -0.005 0.000 2.442 193 R HA 0.401 4.741 4.340 -0.000 0.000 0.291 193 R C -0.876 175.423 176.300 -0.001 0.000 1.069 193 R CA 0.043 56.142 56.100 -0.003 0.000 1.022 193 R CB 0.086 30.385 30.300 -0.002 0.000 0.976 193 R HN 0.237 nan 8.270 nan 0.000 0.443 194 I N 6.680 127.251 120.570 0.002 0.000 2.439 194 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 194 I C -0.443 175.681 176.117 0.011 0.000 1.021 194 I CA -0.587 60.717 61.300 0.007 0.000 1.091 194 I CB 1.845 39.852 38.000 0.011 0.000 1.242 194 I HN 0.494 nan 8.210 nan 0.000 0.439 195 I N 5.474 126.048 120.570 0.008 0.000 2.330 195 I HA 0.406 4.575 4.170 -0.000 0.000 0.289 195 I C 0.680 176.800 176.117 0.006 0.000 1.001 195 I CA -0.415 60.887 61.300 0.004 0.000 1.193 195 I CB 1.558 39.555 38.000 -0.006 0.000 1.345 195 I HN 0.609 nan 8.210 nan 0.000 0.461 196 G N 5.857 114.665 108.800 0.013 0.000 2.322 196 G HA2 0.510 4.470 3.960 -0.000 0.000 0.309 196 G HA3 0.510 4.470 3.960 -0.000 0.000 0.309 196 G C -0.543 174.356 174.900 -0.002 0.000 1.121 196 G CA -0.306 44.807 45.100 0.021 0.000 0.886 196 G HN 0.353 nan 8.290 nan 0.000 0.447 197 V N 2.236 122.142 119.914 -0.013 0.000 2.364 197 V HA 0.863 4.983 4.120 -0.000 0.000 0.272 197 V C 0.791 176.894 176.094 0.014 0.000 1.036 197 V CA 0.720 62.984 62.300 -0.060 0.000 0.880 197 V CB 0.398 32.132 31.823 -0.149 0.000 0.991 197 V HN 1.304 nan 8.190 nan 0.000 0.460 198 G N 3.387 112.202 108.800 0.025 0.000 2.320 198 G HA2 0.423 4.383 3.960 -0.000 0.000 0.297 198 G HA3 0.423 4.383 3.960 -0.000 0.000 0.297 198 G C -0.068 174.875 174.900 0.072 0.000 1.344 198 G CA 0.221 45.374 45.100 0.088 0.000 0.851 198 G HN 0.879 nan 8.290 nan 0.000 0.567 199 S N -1.493 114.255 115.700 0.080 0.000 2.692 199 S HA 0.258 4.728 4.470 -0.000 0.000 0.269 199 S C 0.776 175.408 174.600 0.053 0.000 1.080 199 S CA 0.153 58.392 58.200 0.064 0.000 1.058 199 S CB 0.248 63.492 63.200 0.074 0.000 0.982 199 S HN 0.688 nan 8.310 nan 0.000 0.534 200 R N 3.202 123.735 120.500 0.055 0.000 2.473 200 R HA 0.212 4.551 4.340 -0.000 0.000 0.315 200 R C -1.956 174.369 176.300 0.042 0.000 0.972 200 R CA -1.236 54.890 56.100 0.045 0.000 1.047 200 R CB 0.210 30.536 30.300 0.043 0.000 0.932 200 R HN 0.118 nan 8.270 nan 0.000 0.411 201 P HA -0.268 nan 4.420 nan 0.000 0.217 201 P C 0.964 178.281 177.300 0.028 0.000 1.158 201 P CA 1.060 64.177 63.100 0.028 0.000 0.887 201 P CB 0.032 31.745 31.700 0.021 0.000 0.792 202 I N -1.095 119.492 120.570 0.028 0.000 2.315 202 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 202 I C 1.967 178.109 176.117 0.042 0.000 1.117 202 I CA 1.271 62.587 61.300 0.025 0.000 1.404 202 I CB -0.976 37.040 38.000 0.027 0.000 1.071 202 I HN -0.011 nan 8.210 nan 0.000 0.419 203 C N -0.890 118.443 119.300 0.055 0.000 2.446 203 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 203 C C 2.832 177.873 174.990 0.085 0.000 1.275 203 C CA 0.869 59.933 59.018 0.077 0.000 1.727 203 C CB -0.945 26.838 27.740 0.072 0.000 2.010 203 C HN 0.394 nan 8.230 nan 0.000 0.486 204 V N 1.029 120.983 119.914 0.066 0.000 2.295 204 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 204 V C 2.486 178.620 176.094 0.065 0.000 1.049 204 V CA 2.377 64.715 62.300 0.063 0.000 1.024 204 V CB -0.856 30.996 31.823 0.047 0.000 0.648 204 V HN 0.647 nan 8.190 nan 0.000 0.447 205 E N 0.544 120.773 120.200 0.049 0.000 2.097 205 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 205 E C 2.125 178.761 176.600 0.061 0.000 1.000 205 E CA 1.731 58.155 56.400 0.040 0.000 0.804 205 E CB -0.261 29.444 29.700 0.008 0.000 0.740 205 E HN 0.567 nan 8.360 nan 0.000 0.454 206 A N 0.942 123.807 122.820 0.075 0.000 1.929 206 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 206 A C 2.398 180.131 177.584 0.248 0.000 1.176 206 A CA 1.440 53.547 52.037 0.116 0.000 0.628 206 A CB -0.660 18.435 19.000 0.159 0.000 0.816 206 A HN 0.428 nan 8.150 nan 0.000 0.444 207 A N 0.047 122.997 122.820 0.218 0.000 1.933 207 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 207 A C 2.104 179.796 177.584 0.179 0.000 1.175 207 A CA 1.817 53.988 52.037 0.224 0.000 0.628 207 A CB -0.392 18.694 19.000 0.143 0.000 0.814 207 A HN 0.539 nan 8.150 nan 0.000 0.444 208 K N -1.592 118.884 120.400 0.128 0.000 2.057 208 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 208 K C 1.773 178.419 176.600 0.076 0.000 1.050 208 K CA 1.432 57.772 56.287 0.087 0.000 0.935 208 K CB -0.343 32.197 32.500 0.068 0.000 0.715 208 K HN 0.517 nan 8.250 nan 0.000 0.439 209 F N 0.570 120.473 119.950 -0.078 0.000 2.161 209 F HA -0.234 4.293 4.527 0.000 0.000 0.300 209 F C 1.456 177.147 175.800 -0.181 0.000 1.089 209 F CA 1.471 59.356 58.000 -0.191 0.000 1.282 209 F CB -0.080 38.705 39.000 -0.359 0.000 1.010 209 F HN -0.000 nan 8.300 nan 0.000 0.485 210 Y N -0.178 120.132 120.300 0.016 0.000 2.482 210 Y HA 0.319 4.869 4.550 -0.001 0.000 0.270 210 Y C 1.901 177.757 175.900 -0.073 0.000 1.152 210 Y CA 0.346 58.410 58.100 -0.060 0.000 1.292 210 Y CB 0.345 38.873 38.460 0.114 0.000 1.070 210 Y HN 0.208 nan 8.280 nan 0.000 0.528 211 G N -1.242 107.595 108.800 0.062 0.000 2.613 211 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.199 211 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.199 211 G C 0.194 175.112 174.900 0.031 0.000 0.991 211 G CA -0.445 44.668 45.100 0.022 0.000 0.756 211 G HN 0.421 nan 8.290 nan 0.000 0.515 212 A N 1.180 124.034 122.820 0.058 0.000 2.520 212 A HA 0.554 4.874 4.320 -0.000 0.000 0.245 212 A C 1.582 179.182 177.584 0.027 0.000 1.072 212 A CA 1.640 53.704 52.037 0.045 0.000 0.761 212 A CB 0.229 19.266 19.000 0.061 0.000 1.004 212 A HN 1.277 nan 8.150 nan 0.000 0.499 213 T N -0.770 113.794 114.554 0.017 0.000 3.037 213 T HA 0.251 4.601 4.350 -0.000 0.000 0.251 213 T C -0.135 174.572 174.700 0.010 0.000 1.079 213 T CA 0.848 62.954 62.100 0.010 0.000 1.067 213 T CB -0.228 68.642 68.868 0.004 0.000 0.948 213 T HN 0.618 nan 8.240 nan 0.000 0.496 214 D N 0.333 120.740 120.400 0.012 0.000 2.934 214 D HA 0.539 5.178 4.640 -0.000 0.000 0.230 214 D C -1.217 175.089 176.300 0.010 0.000 1.204 214 D CA -0.609 53.396 54.000 0.008 0.000 0.873 214 D CB 1.768 42.569 40.800 0.001 0.000 1.645 214 D HN 0.042 nan 8.370 nan 0.000 0.502 215 I N 2.197 122.773 120.570 0.009 0.000 2.474 215 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 215 I C -0.704 175.408 176.117 -0.008 0.000 1.005 215 I CA -0.578 60.727 61.300 0.007 0.000 1.113 215 I CB 1.304 39.316 38.000 0.020 0.000 1.289 215 I HN 0.329 nan 8.210 nan 0.000 0.436 216 L N 5.147 126.353 121.223 -0.028 0.000 2.381 216 L HA 0.512 4.852 4.340 -0.000 0.000 0.268 216 L C -0.485 176.343 176.870 -0.071 0.000 0.997 216 L CA -0.609 54.201 54.840 -0.050 0.000 0.818 216 L CB 2.431 44.442 42.059 -0.080 0.000 1.310 216 L HN 0.511 nan 8.230 nan 0.000 0.416 217 N N -0.192 118.480 118.700 -0.047 0.000 2.402 217 N HA 0.422 5.162 4.740 -0.000 0.000 0.294 217 N C -1.275 174.215 175.510 -0.033 0.000 1.203 217 N CA -0.534 52.501 53.050 -0.025 0.000 0.838 217 N CB 1.074 39.601 38.487 0.067 0.000 1.306 217 N HN 0.264 nan 8.380 nan 0.000 0.510 218 Y N 1.375 121.695 120.300 0.033 0.000 2.610 218 Y HA 0.022 4.572 4.550 -0.000 0.000 0.332 218 Y C 1.397 177.325 175.900 0.046 0.000 1.201 218 Y CA 0.081 58.205 58.100 0.040 0.000 1.465 218 Y CB 0.548 39.025 38.460 0.028 0.000 1.283 218 Y HN 0.511 nan 8.280 nan 0.000 0.563 219 K N 1.477 121.992 120.400 0.193 0.000 2.015 219 K HA -0.026 4.294 4.320 -0.000 0.000 0.215 219 K C 0.215 176.902 176.600 0.145 0.000 1.027 219 K CA 1.065 57.433 56.287 0.135 0.000 0.960 219 K CB -0.245 32.316 32.500 0.101 0.000 0.798 219 K HN 0.491 nan 8.250 nan 0.000 0.447 220 N N -0.381 118.419 118.700 0.167 0.000 3.112 220 N HA 0.265 5.005 4.740 -0.000 0.000 0.270 220 N C -0.366 175.276 175.510 0.219 0.000 1.385 220 N CA 0.596 53.740 53.050 0.156 0.000 0.986 220 N CB 0.599 39.156 38.487 0.117 0.000 1.261 220 N HN 0.493 nan 8.380 nan 0.000 0.495 221 G N 0.621 109.523 108.800 0.170 0.000 2.184 221 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 221 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 221 G C -0.049 174.929 174.900 0.130 0.000 0.975 221 G CA 0.370 45.510 45.100 0.065 0.000 0.642 221 G HN 0.597 nan 8.290 nan 0.000 0.536 222 H N -1.551 117.656 119.070 0.227 0.000 2.499 222 H HA 0.719 5.275 4.556 -0.000 0.000 0.340 222 H C 0.782 176.187 175.328 0.128 0.000 1.148 222 H CA 0.004 56.156 56.048 0.173 0.000 1.215 222 H CB 1.825 31.640 29.762 0.087 0.000 1.529 222 H HN 0.117 nan 8.280 nan 0.000 0.510 223 I N 1.602 122.264 120.570 0.153 0.000 5.010 223 I HA 0.015 4.185 4.170 -0.000 0.000 0.329 223 I C 1.152 177.269 176.117 0.000 0.000 1.229 223 I CA 0.508 61.787 61.300 -0.035 0.000 1.399 223 I CB 0.169 38.003 38.000 -0.278 0.000 1.459 223 I HN 0.466 nan 8.210 nan 0.000 0.500 224 V N 1.508 121.454 119.914 0.054 0.000 2.332 224 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 224 V C 2.045 178.162 176.094 0.039 0.000 1.055 224 V CA 2.358 64.685 62.300 0.044 0.000 1.038 224 V CB -0.829 31.033 31.823 0.065 0.000 0.651 224 V HN 0.369 nan 8.190 nan 0.000 0.450 225 D N -0.193 120.241 120.400 0.057 0.000 2.123 225 D HA -0.192 4.447 4.640 -0.000 0.000 0.196 225 D C 2.374 178.684 176.300 0.017 0.000 0.992 225 D CA 1.365 55.386 54.000 0.035 0.000 0.833 225 D CB -0.247 40.572 40.800 0.031 0.000 0.954 225 D HN 0.565 nan 8.370 nan 0.000 0.455 226 Q N 0.194 120.001 119.800 0.011 0.000 2.124 226 Q HA -0.089 4.250 4.340 -0.000 0.000 0.202 226 Q C 2.428 178.422 176.000 -0.010 0.000 0.977 226 Q CA 0.821 56.621 55.803 -0.005 0.000 0.850 226 Q CB 0.030 28.756 28.738 -0.019 0.000 0.901 226 Q HN 0.181 nan 8.270 nan 0.000 0.429 227 V N 0.810 120.717 119.914 -0.012 0.000 2.307 227 V HA -0.256 3.863 4.120 -0.000 0.000 0.245 227 V C 2.284 178.378 176.094 0.000 0.000 1.045 227 V CA 1.353 63.647 62.300 -0.010 0.000 1.024 227 V CB -0.447 31.369 31.823 -0.013 0.000 0.651 227 V HN 0.388 nan 8.190 nan 0.000 0.449 228 M N 0.014 119.618 119.600 0.007 0.000 2.088 228 M HA -0.259 4.220 4.480 -0.000 0.000 0.256 228 M C 2.158 178.462 176.300 0.006 0.000 1.071 228 M CA 1.915 57.220 55.300 0.010 0.000 1.097 228 M CB -1.371 31.238 32.600 0.015 0.000 1.315 228 M HN 0.292 nan 8.290 nan 0.000 0.406 229 K N 0.272 120.675 120.400 0.004 0.000 2.032 229 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 229 K C 2.108 178.709 176.600 0.001 0.000 1.048 229 K CA 1.015 57.304 56.287 0.002 0.000 0.927 229 K CB -0.174 32.327 32.500 0.001 0.000 0.712 229 K HN 0.249 nan 8.250 nan 0.000 0.441 230 L N 0.560 121.782 121.223 -0.001 0.000 2.081 230 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 230 L C 1.993 178.863 176.870 -0.000 0.000 1.080 230 L CA 2.069 56.907 54.840 -0.002 0.000 0.754 230 L CB -0.548 41.508 42.059 -0.005 0.000 0.893 230 L HN 0.484 nan 8.230 nan 0.000 0.433 231 T N -4.792 109.762 114.554 0.001 0.000 3.176 231 T HA 0.128 4.478 4.350 -0.000 0.000 0.263 231 T C 0.647 175.349 174.700 0.003 0.000 1.021 231 T CA -0.366 61.736 62.100 0.002 0.000 0.905 231 T CB -0.057 68.813 68.868 0.004 0.000 1.057 231 T HN 0.319 nan 8.240 nan 0.000 0.558 232 N N 1.419 120.121 118.700 0.003 0.000 2.740 232 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 232 N C 1.124 176.637 175.510 0.005 0.000 1.062 232 N CA 0.961 54.013 53.050 0.003 0.000 0.704 232 N CB -1.649 36.839 38.487 0.002 0.000 0.968 232 N HN 1.018 nan 8.380 nan 0.000 0.547 233 G N -1.013 107.791 108.800 0.006 0.000 2.184 233 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 233 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 233 G C 1.065 175.971 174.900 0.010 0.000 0.975 233 G CA 1.181 46.286 45.100 0.009 0.000 0.642 233 G HN 0.442 nan 8.290 nan 0.000 0.536 234 K N 0.351 120.756 120.400 0.008 0.000 2.243 234 K HA 0.467 4.787 4.320 -0.000 0.000 0.201 234 K C 1.851 178.459 176.600 0.012 0.000 1.051 234 K CA 1.603 57.895 56.287 0.009 0.000 0.970 234 K CB -0.317 32.186 32.500 0.006 0.000 0.755 234 K HN 1.734 nan 8.250 nan 0.000 0.465 235 G N 0.021 108.829 108.800 0.013 0.000 2.741 235 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.222 235 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.222 235 G C -0.434 174.474 174.900 0.013 0.000 1.364 235 G CA -0.397 44.713 45.100 0.016 0.000 0.866 235 G HN 0.495 nan 8.290 nan 0.000 0.555 236 V N -3.184 116.740 119.914 0.016 0.000 3.019 236 V HA 0.801 4.921 4.120 -0.000 0.000 0.317 236 V C 0.930 177.035 176.094 0.017 0.000 1.094 236 V CA 0.370 62.678 62.300 0.014 0.000 1.000 236 V CB 1.964 33.794 31.823 0.011 0.000 1.060 236 V HN 0.712 nan 8.190 nan 0.000 0.443 237 D N 0.787 121.195 120.400 0.013 0.000 2.149 237 D HA 0.044 4.683 4.640 -0.000 0.000 0.201 237 D C 0.485 176.797 176.300 0.020 0.000 0.972 237 D CA 1.333 55.342 54.000 0.015 0.000 0.835 237 D CB 0.208 41.013 40.800 0.008 0.000 0.966 237 D HN 0.462 nan 8.370 nan 0.000 0.476 238 R N -0.048 120.463 120.500 0.018 0.000 2.698 238 R HA 0.565 4.904 4.340 -0.000 0.000 0.275 238 R C -1.002 175.310 176.300 0.020 0.000 1.001 238 R CA -0.746 55.366 56.100 0.020 0.000 0.896 238 R CB 2.525 32.831 30.300 0.011 0.000 1.218 238 R HN -0.221 nan 8.270 nan 0.000 0.462 239 V N 3.612 123.541 119.914 0.025 0.000 2.577 239 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 239 V C -0.000 176.109 176.094 0.026 0.000 1.042 239 V CA -0.735 61.580 62.300 0.025 0.000 0.872 239 V CB 2.254 34.095 31.823 0.031 0.000 0.998 239 V HN 0.568 nan 8.190 nan 0.000 0.423 240 I N 5.076 125.661 120.570 0.026 0.000 2.336 240 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 240 I C -0.094 176.048 176.117 0.041 0.000 0.991 240 I CA -0.294 61.023 61.300 0.029 0.000 1.227 240 I CB 1.595 39.611 38.000 0.026 0.000 1.366 240 I HN 0.471 nan 8.210 nan 0.000 0.466 241 M N 5.811 125.440 119.600 0.050 0.000 2.069 241 M HA 0.361 4.841 4.480 -0.000 0.000 0.349 241 M C 0.586 176.920 176.300 0.057 0.000 1.194 241 M CA -0.020 55.320 55.300 0.066 0.000 1.081 241 M CB 1.458 34.112 32.600 0.091 0.000 1.500 241 M HN 0.795 nan 8.290 nan 0.000 0.438 242 A N 2.724 125.576 122.820 0.053 0.000 2.127 242 A HA 0.651 4.971 4.320 -0.000 0.000 0.204 242 A C 0.829 178.430 177.584 0.027 0.000 1.243 242 A CA 0.414 52.475 52.037 0.039 0.000 0.887 242 A CB 0.498 19.525 19.000 0.045 0.000 0.933 242 A HN 0.778 nan 8.150 nan 0.000 0.479 243 G N -2.459 106.368 108.800 0.044 0.000 2.692 243 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 243 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 243 G C -0.161 174.778 174.900 0.064 0.000 1.423 243 G CA -0.119 45.005 45.100 0.040 0.000 0.843 243 G HN 1.659 nan 8.290 nan 0.000 0.486 244 G N -1.528 107.302 108.800 0.050 0.000 2.462 244 G HA2 0.495 4.455 3.960 -0.000 0.000 0.685 244 G HA3 0.495 4.455 3.960 -0.000 0.000 0.685 244 G C 0.355 175.297 174.900 0.070 0.000 1.295 244 G CA 0.027 45.156 45.100 0.049 0.000 0.941 244 G HN 1.831 nan 8.290 nan 0.000 0.554 245 G N -1.127 107.702 108.800 0.049 0.000 2.563 245 G HA2 0.551 4.510 3.960 -0.000 0.000 0.283 245 G HA3 0.551 4.510 3.960 -0.000 0.000 0.283 245 G C 1.445 176.418 174.900 0.122 0.000 1.309 245 G CA 0.977 46.124 45.100 0.080 0.000 1.022 245 G HN 1.507 nan 8.290 nan 0.000 0.501 246 S N 0.281 116.014 115.700 0.054 0.000 2.402 246 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 246 S C 2.203 176.741 174.600 -0.104 0.000 1.030 246 S CA 1.639 59.758 58.200 -0.135 0.000 1.003 246 S CB -0.171 62.919 63.200 -0.184 0.000 0.813 246 S HN 0.807 nan 8.310 nan 0.000 0.477 247 E N 1.940 122.106 120.200 -0.057 0.000 2.409 247 E HA -0.138 4.211 4.350 -0.000 0.000 0.198 247 E C 1.557 178.143 176.600 -0.024 0.000 1.024 247 E CA 1.438 57.804 56.400 -0.057 0.000 0.861 247 E CB -1.128 28.534 29.700 -0.064 0.000 0.788 247 E HN 0.669 nan 8.360 nan 0.000 0.521 248 T N -1.046 113.517 114.554 0.015 0.000 3.072 248 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 248 T C 1.820 176.534 174.700 0.023 0.000 1.127 248 T CA 0.729 62.865 62.100 0.059 0.000 1.107 248 T CB -0.248 68.689 68.868 0.114 0.000 0.910 248 T HN 0.134 nan 8.240 nan 0.000 0.513 249 L N 1.643 122.846 121.223 -0.034 0.000 2.027 249 L HA 0.109 4.449 4.340 -0.000 0.000 0.206 249 L C 2.709 179.538 176.870 -0.070 0.000 1.074 249 L CA 1.985 56.781 54.840 -0.074 0.000 0.745 249 L CB -1.254 40.710 42.059 -0.158 0.000 0.898 249 L HN 0.335 nan 8.230 nan 0.000 0.433 250 S N -1.114 114.545 115.700 -0.069 0.000 2.370 250 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 250 S C 1.976 176.572 174.600 -0.008 0.000 1.033 250 S CA 1.695 59.865 58.200 -0.049 0.000 1.011 250 S CB -0.248 62.925 63.200 -0.046 0.000 0.852 250 S HN 0.684 nan 8.310 nan 0.000 0.457 251 Q N 0.275 120.081 119.800 0.009 0.000 2.084 251 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 251 Q C 2.524 178.543 176.000 0.032 0.000 0.978 251 Q CA 1.533 57.357 55.803 0.034 0.000 0.844 251 Q CB -0.396 28.383 28.738 0.068 0.000 0.898 251 Q HN 0.699 nan 8.270 nan 0.000 0.426 252 A N 0.163 122.999 122.820 0.026 0.000 1.898 252 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 252 A C 2.302 179.908 177.584 0.037 0.000 1.181 252 A CA 1.332 53.387 52.037 0.029 0.000 0.620 252 A CB -0.656 18.359 19.000 0.025 0.000 0.819 252 A HN 0.220 nan 8.150 nan 0.000 0.442 253 V N 0.119 120.051 119.914 0.030 0.000 2.427 253 V HA -0.187 3.932 4.120 -0.000 0.000 0.248 253 V C 2.653 178.798 176.094 0.086 0.000 1.051 253 V CA 2.236 64.578 62.300 0.070 0.000 1.048 253 V CB -0.649 31.197 31.823 0.039 0.000 0.666 253 V HN 0.553 nan 8.190 nan 0.000 0.456 254 S N -0.412 115.324 115.700 0.060 0.000 2.428 254 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 254 S C 1.828 176.459 174.600 0.052 0.000 1.014 254 S CA 1.311 59.547 58.200 0.061 0.000 0.957 254 S CB -0.207 63.024 63.200 0.053 0.000 0.784 254 S HN 0.524 nan 8.310 nan 0.000 0.499 255 M N 0.476 120.103 119.600 0.045 0.000 2.435 255 M HA 0.154 4.634 4.480 -0.000 0.000 0.265 255 M C 0.756 177.078 176.300 0.037 0.000 1.104 255 M CA 0.338 55.658 55.300 0.034 0.000 1.140 255 M CB 0.085 32.699 32.600 0.023 0.000 1.372 255 M HN 0.052 nan 8.290 nan 0.000 0.456 256 V N 2.159 122.102 119.914 0.049 0.000 2.649 256 V HA 0.096 4.216 4.120 -0.000 0.000 0.292 256 V C 0.164 176.290 176.094 0.054 0.000 1.055 256 V CA -0.499 61.832 62.300 0.052 0.000 1.023 256 V CB 0.892 32.754 31.823 0.065 0.000 0.992 256 V HN 0.237 nan 8.190 nan 0.000 0.480 257 K N 6.358 126.783 120.400 0.042 0.000 2.319 257 K HA 0.253 4.573 4.320 -0.000 0.000 0.265 257 K C -2.435 174.192 176.600 0.046 0.000 1.000 257 K CA -1.211 55.098 56.287 0.037 0.000 0.943 257 K CB 0.057 32.571 32.500 0.024 0.000 0.950 257 K HN 0.488 nan 8.250 nan 0.000 0.485 258 P HA -0.105 nan 4.420 nan 0.000 0.264 258 P C 0.563 177.887 177.300 0.040 0.000 1.183 258 P CA 0.991 64.115 63.100 0.040 0.000 0.763 258 P CB 0.412 32.127 31.700 0.026 0.000 0.807 259 G N 1.704 110.546 108.800 0.070 0.000 2.179 259 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 259 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 259 G C 0.674 175.605 174.900 0.052 0.000 0.977 259 G CA -0.020 45.113 45.100 0.056 0.000 0.641 259 G HN 0.884 nan 8.290 nan 0.000 0.533 260 G N -0.742 108.094 108.800 0.060 0.000 2.553 260 G HA2 0.641 4.601 3.960 -0.000 0.000 0.278 260 G HA3 0.641 4.601 3.960 -0.000 0.000 0.278 260 G C -0.121 174.823 174.900 0.073 0.000 1.349 260 G CA -0.361 44.772 45.100 0.056 0.000 1.037 260 G HN 0.779 nan 8.290 nan 0.000 0.508 261 I N -0.493 120.114 120.570 0.062 0.000 2.686 261 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 261 I C -0.954 175.196 176.117 0.056 0.000 1.114 261 I CA -0.520 60.818 61.300 0.064 0.000 1.038 261 I CB 2.512 40.539 38.000 0.045 0.000 1.238 261 I HN 0.178 nan 8.210 nan 0.000 0.420 262 I N 4.246 124.853 120.570 0.061 0.000 2.406 262 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 262 I C -0.178 175.957 176.117 0.031 0.000 0.999 262 I CA -0.317 61.009 61.300 0.044 0.000 1.124 262 I CB 2.059 40.086 38.000 0.045 0.000 1.289 262 I HN 0.578 nan 8.210 nan 0.000 0.441 263 S N 4.035 119.747 115.700 0.021 0.000 2.478 263 S HA 0.472 4.942 4.470 -0.000 0.000 0.312 263 S C -0.780 173.835 174.600 0.024 0.000 1.094 263 S CA -0.825 57.381 58.200 0.010 0.000 1.081 263 S CB 1.449 64.638 63.200 -0.019 0.000 1.007 263 S HN 0.620 nan 8.310 nan 0.000 0.475 264 N N 2.741 121.462 118.700 0.035 0.000 2.422 264 N HA 0.470 5.209 4.740 -0.000 0.000 0.266 264 N C 0.197 175.744 175.510 0.062 0.000 1.007 264 N CA -0.751 52.339 53.050 0.066 0.000 0.941 264 N CB 0.618 39.165 38.487 0.100 0.000 1.115 264 N HN 0.800 nan 8.380 nan 0.000 0.492 265 I N -0.506 120.097 120.570 0.056 0.000 3.707 265 I HA 0.465 4.635 4.170 -0.000 0.000 0.330 265 I C -0.330 175.803 176.117 0.025 0.000 1.572 265 I CA -0.705 60.631 61.300 0.060 0.000 1.104 265 I CB -0.067 37.976 38.000 0.072 0.000 1.240 265 I HN 0.252 nan 8.210 nan 0.000 0.475 266 N N 1.701 120.389 118.700 -0.020 0.000 2.446 266 N HA 0.219 4.959 4.740 -0.000 0.000 0.265 266 N C -1.304 174.029 175.510 -0.296 0.000 0.975 266 N CA -0.548 52.416 53.050 -0.143 0.000 0.928 266 N CB 0.961 39.340 38.487 -0.180 0.000 1.160 266 N HN 0.292 nan 8.380 nan 0.000 0.495 267 Y N 4.025 124.162 120.300 -0.272 0.000 2.465 267 Y HA 0.170 4.719 4.550 -0.000 0.000 0.331 267 Y C -0.089 175.632 175.900 -0.299 0.000 1.102 267 Y CA 0.123 58.100 58.100 -0.204 0.000 1.358 267 Y CB 0.318 38.721 38.460 -0.096 0.000 1.213 267 Y HN 0.493 nan 8.280 nan 0.000 0.525 268 H N 5.065 123.924 119.070 -0.352 0.000 2.623 268 H HA 0.252 4.808 4.556 -0.000 0.000 0.299 268 H C 0.518 175.670 175.328 -0.294 0.000 1.052 268 H CA 0.118 56.035 56.048 -0.220 0.000 1.231 268 H CB 1.361 31.015 29.762 -0.180 0.000 1.389 268 H HN 1.012 nan 8.280 nan 0.000 0.469 269 G N 2.043 110.859 108.800 0.025 0.000 3.277 269 G HA2 0.081 4.041 3.960 -0.000 0.000 0.243 269 G HA3 0.081 4.041 3.960 -0.000 0.000 0.243 269 G C -0.088 174.837 174.900 0.042 0.000 1.107 269 G CA -0.107 45.048 45.100 0.092 0.000 0.771 269 G HN 0.350 nan 8.290 nan 0.000 0.544 270 S N -0.561 115.147 115.700 0.014 0.000 2.571 270 S HA 0.768 5.237 4.470 -0.000 0.000 0.284 270 S C -0.027 174.562 174.600 -0.019 0.000 1.128 270 S CA 0.024 58.222 58.200 -0.003 0.000 0.970 270 S CB 2.103 65.294 63.200 -0.014 0.000 1.039 270 S HN 1.344 nan 8.310 nan 0.000 0.485 271 G N 2.402 111.188 108.800 -0.025 0.000 2.617 271 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.686 271 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.686 271 G C -0.410 174.463 174.900 -0.044 0.000 1.214 271 G CA -0.668 44.410 45.100 -0.037 0.000 0.796 271 G HN 0.567 nan 8.290 nan 0.000 0.654 272 D N 0.192 120.565 120.400 -0.045 0.000 2.144 272 D HA 0.351 4.991 4.640 -0.000 0.000 0.199 272 D C 1.535 177.797 176.300 -0.065 0.000 0.984 272 D CA 2.557 56.529 54.000 -0.047 0.000 0.834 272 D CB 0.101 40.876 40.800 -0.041 0.000 0.955 272 D HN 1.390 nan 8.370 nan 0.000 0.465 273 A N -0.793 121.979 122.820 -0.079 0.000 2.604 273 A HA 0.569 4.889 4.320 -0.000 0.000 0.295 273 A C -1.651 175.855 177.584 -0.130 0.000 1.067 273 A CA -0.691 51.286 52.037 -0.101 0.000 0.683 273 A CB 0.884 19.832 19.000 -0.088 0.000 1.281 273 A HN 0.003 nan 8.150 nan 0.000 0.407 274 L N 0.969 122.091 121.223 -0.168 0.000 2.325 274 L HA 0.631 4.971 4.340 -0.000 0.000 0.279 274 L C -0.256 176.505 176.870 -0.181 0.000 1.054 274 L CA -0.332 54.386 54.840 -0.204 0.000 0.804 274 L CB 1.445 43.334 42.059 -0.284 0.000 1.200 274 L HN 0.678 nan 8.230 nan 0.000 0.436 275 L N 4.450 125.574 121.223 -0.165 0.000 2.272 275 L HA 0.561 4.900 4.340 -0.000 0.000 0.289 275 L C -0.570 176.193 176.870 -0.179 0.000 1.032 275 L CA 0.095 54.846 54.840 -0.148 0.000 0.810 275 L CB 0.652 42.648 42.059 -0.104 0.000 1.205 275 L HN 0.399 nan 8.230 nan 0.000 0.422 276 I N 7.108 127.542 120.570 -0.227 0.000 2.371 276 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 276 I C -1.828 174.198 176.117 -0.151 0.000 1.028 276 I CA -1.792 59.329 61.300 -0.298 0.000 1.345 276 I CB 0.974 38.631 38.000 -0.573 0.000 1.407 276 I HN 0.549 nan 8.210 nan 0.000 0.501 277 P HA 0.146 nan 4.420 nan 0.000 0.274 277 P C 0.510 177.856 177.300 0.077 0.000 1.291 277 P CA -0.262 62.837 63.100 -0.002 0.000 0.815 277 P CB 0.602 32.311 31.700 0.015 0.000 0.897 278 R N 2.997 123.546 120.500 0.082 0.000 2.115 278 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 278 R C 1.481 177.870 176.300 0.149 0.000 1.133 278 R CA 1.986 58.172 56.100 0.143 0.000 0.935 278 R CB -0.730 29.625 30.300 0.092 0.000 0.853 278 R HN 0.192 nan 8.270 nan 0.000 0.433 279 V N 1.051 121.022 119.914 0.095 0.000 2.287 279 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 279 V C 1.926 178.076 176.094 0.094 0.000 1.053 279 V CA 2.236 64.581 62.300 0.076 0.000 1.027 279 V CB -0.462 31.393 31.823 0.053 0.000 0.646 279 V HN 0.407 nan 8.190 nan 0.000 0.447 280 E N -1.684 118.584 120.200 0.112 0.000 2.347 280 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 280 E C 1.459 178.178 176.600 0.198 0.000 1.008 280 E CA 0.484 56.957 56.400 0.121 0.000 0.852 280 E CB -0.182 29.578 29.700 0.100 0.000 0.783 280 E HN 0.763 nan 8.360 nan 0.000 0.505 281 W N 0.919 122.217 121.300 -0.003 0.000 3.400 281 W HA 0.283 4.942 4.660 -0.000 0.000 0.347 281 W C 0.816 177.328 176.519 -0.011 0.000 1.218 281 W CA 0.413 57.753 57.345 -0.008 0.000 1.837 281 W CB -0.221 29.229 29.460 -0.016 0.000 1.067 281 W HN 0.111 nan 8.180 nan 0.000 0.701 282 G N 1.043 109.857 108.800 0.023 0.000 2.341 282 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.292 282 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.292 282 G C 0.800 175.635 174.900 -0.108 0.000 1.021 282 G CA 0.064 45.119 45.100 -0.074 0.000 0.905 282 G HN 0.587 nan 8.290 nan 0.000 0.508 283 C N -2.349 116.949 119.300 -0.002 0.000 4.185 283 C HA -0.008 4.451 4.460 -0.000 0.000 0.297 283 C C 2.361 177.295 174.990 -0.094 0.000 1.463 283 C CA 1.648 60.675 59.018 0.014 0.000 2.032 283 C CB -1.807 25.929 27.740 -0.007 0.000 1.282 283 C HN 2.735 nan 8.230 nan 0.000 0.770 284 G N -1.810 106.782 108.800 -0.347 0.000 2.159 284 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.227 284 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.227 284 G C 0.141 174.564 174.900 -0.796 0.000 0.986 284 G CA 0.432 45.017 45.100 -0.857 0.000 0.651 284 G HN 0.575 nan 8.290 nan 0.000 0.523 285 M N -0.229 119.023 119.600 -0.581 0.000 2.414 285 M HA 0.516 4.996 4.480 -0.000 0.000 0.357 285 M C 1.609 177.678 176.300 -0.386 0.000 1.059 285 M CA 0.374 55.409 55.300 -0.442 0.000 0.959 285 M CB 0.558 33.009 32.600 -0.249 0.000 1.522 285 M HN 0.644 nan 8.290 nan 0.000 0.551 286 A N -0.965 121.596 122.820 -0.431 0.000 2.379 286 A HA 0.188 4.508 4.320 -0.000 0.000 0.236 286 A C 0.215 177.761 177.584 -0.063 0.000 1.272 286 A CA -0.029 51.894 52.037 -0.189 0.000 0.886 286 A CB -0.872 18.038 19.000 -0.150 0.000 0.962 286 A HN 0.697 nan 8.150 nan 0.000 0.504 287 H N -0.485 118.458 119.070 -0.212 0.000 2.731 287 H HA -0.167 4.389 4.556 -0.000 0.000 0.305 287 H C -0.180 175.119 175.328 -0.048 0.000 1.132 287 H CA 1.375 57.353 56.048 -0.117 0.000 1.148 287 H CB -1.649 28.072 29.762 -0.068 0.000 1.379 287 H HN 0.574 nan 8.280 nan 0.000 0.398 288 K N 1.486 121.894 120.400 0.013 0.000 2.219 288 K HA 0.166 4.485 4.320 -0.000 0.000 0.280 288 K C 0.111 176.886 176.600 0.293 0.000 1.104 288 K CA -0.136 56.256 56.287 0.175 0.000 0.925 288 K CB 0.722 33.392 32.500 0.283 0.000 1.261 288 K HN 0.141 nan 8.250 nan 0.000 0.445 289 T N 3.361 118.031 114.554 0.193 0.000 2.901 289 T HA 0.216 4.566 4.350 -0.000 0.000 0.301 289 T C 0.514 175.314 174.700 0.167 0.000 1.012 289 T CA -0.065 62.144 62.100 0.180 0.000 1.135 289 T CB 0.513 69.451 68.868 0.116 0.000 0.936 289 T HN 0.338 nan 8.240 nan 0.000 0.539 290 I N 3.638 124.299 120.570 0.152 0.000 2.354 290 I HA 0.363 4.532 4.170 -0.000 0.000 0.286 290 I C 0.302 176.443 176.117 0.041 0.000 1.007 290 I CA -0.613 60.727 61.300 0.068 0.000 1.167 290 I CB 1.024 39.021 38.000 -0.006 0.000 1.320 290 I HN 0.383 nan 8.210 nan 0.000 0.458 291 K N 4.137 124.555 120.400 0.031 0.000 2.281 291 K HA 0.900 5.220 4.320 -0.000 0.000 0.242 291 K C -0.317 176.294 176.600 0.019 0.000 0.971 291 K CA -1.000 55.302 56.287 0.024 0.000 0.834 291 K CB 2.593 35.105 32.500 0.020 0.000 1.181 291 K HN 0.738 nan 8.250 nan 0.000 0.435 292 G N -0.160 108.657 108.800 0.029 0.000 2.682 292 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 292 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 292 G C -1.330 173.627 174.900 0.095 0.000 1.396 292 G CA -0.570 44.560 45.100 0.051 0.000 1.104 292 G HN 0.713 nan 8.290 nan 0.000 0.587 293 G N 0.373 109.264 108.800 0.153 0.000 2.755 293 G HA2 0.626 4.586 3.960 -0.000 0.000 0.297 293 G HA3 0.626 4.586 3.960 -0.000 0.000 0.297 293 G C -1.081 173.979 174.900 0.266 0.000 1.441 293 G CA -0.814 44.440 45.100 0.257 0.000 0.964 293 G HN 1.111 nan 8.290 nan 0.000 0.540 294 L N 2.384 123.712 121.223 0.174 0.000 2.514 294 L HA 0.362 4.701 4.340 -0.000 0.000 0.280 294 L C 1.529 178.356 176.870 -0.072 0.000 1.223 294 L CA -0.712 54.151 54.840 0.039 0.000 0.864 294 L CB -0.002 42.048 42.059 -0.014 0.000 1.118 294 L HN 0.850 nan 8.230 nan 0.000 0.494 295 C N 4.110 123.351 119.300 -0.097 0.000 2.665 295 C HA 0.277 4.737 4.460 -0.000 0.000 0.416 295 C C -1.981 172.854 174.990 -0.258 0.000 1.305 295 C CA -1.440 57.463 59.018 -0.192 0.000 1.903 295 C CB -0.823 26.866 27.740 -0.085 0.000 2.704 295 C HN 0.732 nan 8.230 nan 0.000 0.629 296 P HA 0.438 nan 4.420 nan 0.000 0.269 296 P C 0.493 177.896 177.300 0.171 0.000 1.209 296 P CA 0.848 63.937 63.100 -0.019 0.000 0.776 296 P CB 0.574 32.288 31.700 0.023 0.000 0.876 297 G N 0.246 109.315 108.800 0.450 0.000 3.257 297 G HA2 0.688 4.648 3.960 -0.000 0.000 0.205 297 G HA3 0.688 4.648 3.960 -0.000 0.000 0.205 297 G C -0.197 174.767 174.900 0.107 0.000 1.234 297 G CA -0.542 44.677 45.100 0.199 0.000 0.918 297 G HN 0.793 nan 8.290 nan 0.000 0.602 298 G N -1.231 107.657 108.800 0.146 0.000 2.814 298 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.677 298 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.677 298 G C 0.812 175.759 174.900 0.079 0.000 1.429 298 G CA 0.687 45.916 45.100 0.216 0.000 0.868 298 G HN 0.894 nan 8.290 nan 0.000 0.553 299 R N -0.004 120.501 120.500 0.007 0.000 2.094 299 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 299 R C 2.755 179.064 176.300 0.015 0.000 1.137 299 R CA 2.434 58.538 56.100 0.006 0.000 0.943 299 R CB -0.363 29.928 30.300 -0.014 0.000 0.850 299 R HN 0.750 nan 8.270 nan 0.000 0.433 300 L N 1.000 122.206 121.223 -0.029 0.000 2.046 300 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 300 L C 2.511 179.408 176.870 0.045 0.000 1.077 300 L CA 1.862 56.702 54.840 -0.000 0.000 0.747 300 L CB -0.563 41.478 42.059 -0.031 0.000 0.896 300 L HN 0.135 nan 8.230 nan 0.000 0.432 301 R N -0.594 119.941 120.500 0.059 0.000 2.083 301 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 301 R C 2.044 178.389 176.300 0.076 0.000 1.137 301 R CA 2.143 58.294 56.100 0.086 0.000 0.951 301 R CB -0.534 29.830 30.300 0.107 0.000 0.851 301 R HN 0.313 nan 8.270 nan 0.000 0.434 302 M N 0.420 120.061 119.600 0.067 0.000 2.117 302 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 302 M C 1.982 178.325 176.300 0.072 0.000 1.065 302 M CA 1.711 57.049 55.300 0.063 0.000 1.114 302 M CB -0.880 31.758 32.600 0.063 0.000 1.361 302 M HN 0.277 nan 8.290 nan 0.000 0.408 303 E N -0.368 119.877 120.200 0.075 0.000 2.106 303 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 303 E C 2.252 178.904 176.600 0.087 0.000 0.984 303 E CA 0.733 57.180 56.400 0.078 0.000 0.806 303 E CB 0.028 29.771 29.700 0.071 0.000 0.750 303 E HN 0.435 nan 8.360 nan 0.000 0.458 304 R N 0.369 120.924 120.500 0.092 0.000 2.066 304 R HA -0.083 4.256 4.340 -0.000 0.000 0.232 304 R C 2.470 178.854 176.300 0.140 0.000 1.131 304 R CA 0.927 57.096 56.100 0.116 0.000 0.955 304 R CB -0.373 29.996 30.300 0.115 0.000 0.851 304 R HN 0.232 nan 8.270 nan 0.000 0.432 305 L N 0.420 121.712 121.223 0.114 0.000 2.156 305 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 305 L C 2.451 179.384 176.870 0.104 0.000 1.095 305 L CA 0.904 55.802 54.840 0.096 0.000 0.770 305 L CB -0.432 41.628 42.059 0.002 0.000 0.914 305 L HN 0.144 nan 8.230 nan 0.000 0.439 306 I N 0.225 120.854 120.570 0.098 0.000 2.208 306 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 306 I C 2.083 178.294 176.117 0.156 0.000 1.097 306 I CA 1.338 62.703 61.300 0.109 0.000 1.363 306 I CB -0.353 37.697 38.000 0.084 0.000 1.051 306 I HN 0.265 nan 8.210 nan 0.000 0.413 307 D N 0.702 121.204 120.400 0.171 0.000 2.144 307 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 307 D C 2.326 178.847 176.300 0.369 0.000 0.984 307 D CA 1.112 55.279 54.000 0.279 0.000 0.834 307 D CB -0.224 40.764 40.800 0.312 0.000 0.955 307 D HN 0.289 nan 8.370 nan 0.000 0.465 308 L N 0.061 121.454 121.223 0.284 0.000 2.083 308 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 308 L C 2.382 179.403 176.870 0.250 0.000 1.083 308 L CA 0.567 55.578 54.840 0.285 0.000 0.752 308 L CB -0.227 42.012 42.059 0.300 0.000 0.899 308 L HN -0.022 nan 8.230 nan 0.000 0.433 309 V N -0.803 119.234 119.914 0.205 0.000 2.323 309 V HA -0.273 3.847 4.120 -0.000 0.000 0.244 309 V C 2.177 178.351 176.094 0.133 0.000 1.041 309 V CA 1.613 64.008 62.300 0.159 0.000 1.025 309 V CB -0.542 31.357 31.823 0.127 0.000 0.656 309 V HN 0.308 nan 8.190 nan 0.000 0.451 310 F N 0.201 120.137 119.950 -0.024 0.000 2.126 310 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 310 F C 1.929 177.575 175.800 -0.256 0.000 1.096 310 F CA 1.686 59.580 58.000 -0.177 0.000 1.255 310 F CB -0.161 38.650 39.000 -0.314 0.000 0.997 310 F HN 0.205 nan 8.300 nan 0.000 0.479 311 Y N 0.910 121.335 120.300 0.207 0.000 2.462 311 Y HA 0.190 4.740 4.550 -0.000 0.000 0.293 311 Y C 0.643 176.569 175.900 0.043 0.000 1.195 311 Y CA -0.285 57.878 58.100 0.105 0.000 1.276 311 Y CB -0.787 37.781 38.460 0.180 0.000 1.082 311 Y HN -0.003 nan 8.280 nan 0.000 0.514 312 K N -0.227 120.244 120.400 0.118 0.000 3.096 312 K HA -0.245 4.075 4.320 -0.000 0.000 0.266 312 K C 0.643 177.320 176.600 0.129 0.000 1.043 312 K CA 0.151 56.496 56.287 0.096 0.000 0.758 312 K CB -0.747 31.777 32.500 0.041 0.000 1.260 312 K HN 0.254 nan 8.250 nan 0.000 0.481 313 R N -0.052 120.550 120.500 0.170 0.000 2.200 313 R HA 0.118 4.458 4.340 -0.000 0.000 0.208 313 R C 1.000 177.401 176.300 0.168 0.000 1.033 313 R CA 0.605 56.797 56.100 0.154 0.000 1.000 313 R CB 0.332 30.737 30.300 0.175 0.000 0.906 313 R HN 0.246 nan 8.270 nan 0.000 0.462 314 V N 0.930 120.971 119.914 0.213 0.000 2.969 314 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 314 V C -2.010 174.247 176.094 0.271 0.000 1.192 314 V CA -1.013 61.451 62.300 0.273 0.000 0.962 314 V CB 2.742 34.784 31.823 0.365 0.000 1.045 314 V HN 0.007 nan 8.190 nan 0.000 0.428 315 D N 6.596 127.221 120.400 0.374 0.000 2.464 315 D HA 0.567 5.207 4.640 -0.000 0.000 0.243 315 D C -1.988 174.577 176.300 0.442 0.000 1.104 315 D CA -2.080 52.130 54.000 0.350 0.000 0.883 315 D CB 2.341 43.357 40.800 0.361 0.000 1.050 315 D HN 0.354 nan 8.370 nan 0.000 0.524 316 P HA -0.048 nan 4.420 nan 0.000 0.231 316 P C 1.317 178.735 177.300 0.195 0.000 1.168 316 P CA 0.447 63.686 63.100 0.231 0.000 0.779 316 P CB 0.135 31.889 31.700 0.090 0.000 0.844 317 S N 0.356 116.138 115.700 0.136 0.000 2.419 317 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 317 S C 1.736 176.350 174.600 0.023 0.000 1.019 317 S CA 0.922 59.156 58.200 0.058 0.000 0.982 317 S CB -0.918 62.295 63.200 0.022 0.000 0.789 317 S HN 0.038 nan 8.310 nan 0.000 0.490 318 K N 1.615 122.024 120.400 0.014 0.000 2.360 318 K HA 0.155 4.475 4.320 -0.000 0.000 0.201 318 K C 1.845 178.477 176.600 0.053 0.000 1.046 318 K CA 0.545 56.775 56.287 -0.095 0.000 0.945 318 K CB -0.794 31.454 32.500 -0.420 0.000 0.750 318 K HN 0.500 nan 8.250 nan 0.000 0.464 319 L N 0.663 121.976 121.223 0.151 0.000 2.291 319 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 319 L C 0.661 177.570 176.870 0.065 0.000 1.120 319 L CA 0.287 55.201 54.840 0.124 0.000 0.799 319 L CB -0.169 41.951 42.059 0.101 0.000 0.925 319 L HN -0.210 nan 8.230 nan 0.000 0.446 320 V N 0.886 120.824 119.914 0.039 0.000 2.356 320 V HA 0.024 4.143 4.120 -0.000 0.000 0.258 320 V C 1.355 177.446 176.094 -0.005 0.000 1.065 320 V CA 0.473 62.786 62.300 0.021 0.000 0.935 320 V CB 0.595 32.422 31.823 0.008 0.000 1.061 320 V HN 0.386 nan 8.190 nan 0.000 0.484 321 T N 0.569 115.147 114.554 0.039 0.000 3.040 321 T HA 0.132 4.482 4.350 -0.000 0.000 0.252 321 T C 0.478 175.076 174.700 -0.169 0.000 1.064 321 T CA 0.390 62.486 62.100 -0.007 0.000 1.110 321 T CB 0.036 68.981 68.868 0.128 0.000 0.921 321 T HN 0.592 nan 8.240 nan 0.000 0.480 322 H N 0.079 119.059 119.070 -0.149 0.000 2.689 322 H HA 0.692 5.248 4.556 -0.000 0.000 0.346 322 H C -1.377 173.728 175.328 -0.373 0.000 1.037 322 H CA -0.783 55.087 56.048 -0.297 0.000 1.234 322 H CB 2.000 31.579 29.762 -0.305 0.000 1.572 322 H HN 0.022 nan 8.280 nan 0.000 0.524 323 V N 5.068 124.754 119.914 -0.380 0.000 2.376 323 V HA 0.328 4.447 4.120 -0.000 0.000 0.287 323 V C -0.638 175.213 176.094 -0.404 0.000 1.015 323 V CA -0.712 61.414 62.300 -0.289 0.000 0.834 323 V CB 0.095 31.832 31.823 -0.143 0.000 1.001 323 V HN 0.521 nan 8.190 nan 0.000 0.428 324 F N 3.064 123.015 119.950 0.001 0.000 2.408 324 F HA 0.723 5.249 4.527 -0.000 0.000 0.325 324 F C 0.525 176.316 175.800 -0.015 0.000 1.082 324 F CA -0.789 57.204 58.000 -0.012 0.000 1.032 324 F CB 1.150 40.130 39.000 -0.033 0.000 1.259 324 F HN 0.279 nan 8.300 nan 0.000 0.503 325 R N 0.329 120.942 120.500 0.189 0.000 2.561 325 R HA 0.649 4.989 4.340 -0.000 0.000 0.297 325 R C -0.893 175.462 176.300 0.092 0.000 0.969 325 R CA -0.473 55.690 56.100 0.104 0.000 0.879 325 R CB 1.721 32.059 30.300 0.064 0.000 1.178 325 R HN 0.991 nan 8.270 nan 0.000 0.445 326 G N 2.937 111.785 108.800 0.079 0.000 2.906 326 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.686 326 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.686 326 G C -0.226 174.725 174.900 0.085 0.000 1.170 326 G CA -0.341 44.806 45.100 0.079 0.000 0.775 326 G HN 0.619 nan 8.290 nan 0.000 0.630 327 F N 1.262 121.195 119.950 -0.028 0.000 2.091 327 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 327 F C 2.237 178.028 175.800 -0.015 0.000 1.103 327 F CA 2.571 60.558 58.000 -0.022 0.000 1.228 327 F CB 0.182 39.154 39.000 -0.047 0.000 0.984 327 F HN 0.501 nan 8.300 nan 0.000 0.477 328 D N -0.060 120.405 120.400 0.109 0.000 2.309 328 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 328 D C 1.534 177.843 176.300 0.016 0.000 0.968 328 D CA 0.697 54.677 54.000 -0.033 0.000 0.882 328 D CB -0.513 40.200 40.800 -0.146 0.000 0.918 328 D HN 0.367 nan 8.370 nan 0.000 0.503 329 N N 0.397 119.038 118.700 -0.099 0.000 2.521 329 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 329 N C 1.801 177.027 175.510 -0.473 0.000 1.146 329 N CA -0.071 52.825 53.050 -0.257 0.000 0.893 329 N CB 0.297 38.668 38.487 -0.193 0.000 0.975 329 N HN 0.329 nan 8.380 nan 0.000 0.451 330 I N 1.167 121.438 120.570 -0.498 0.000 2.151 330 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 330 I C 2.438 177.893 176.117 -1.102 0.000 1.080 330 I CA 1.326 62.111 61.300 -0.859 0.000 1.339 330 I CB -0.195 37.162 38.000 -1.072 0.000 1.039 330 I HN 0.233 nan 8.210 nan 0.000 0.409 331 E N 1.465 120.950 120.200 -1.192 0.000 2.049 331 E HA -0.326 4.024 4.350 -0.000 0.000 0.198 331 E C 2.235 178.506 176.600 -0.549 0.000 1.007 331 E CA 1.887 57.566 56.400 -1.201 0.000 0.809 331 E CB -0.051 29.272 29.700 -0.628 0.000 0.749 331 E HN 0.303 nan 8.360 nan 0.000 0.450 332 K N -0.041 120.067 120.400 -0.488 0.000 2.032 332 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 332 K C 2.094 178.338 176.600 -0.594 0.000 1.048 332 K CA 1.387 57.373 56.287 -0.502 0.000 0.927 332 K CB -0.300 31.802 32.500 -0.663 0.000 0.712 332 K HN 0.213 nan 8.250 nan 0.000 0.441 333 A N 0.730 123.071 122.820 -0.798 0.000 1.892 333 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 333 A C 2.076 179.532 177.584 -0.214 0.000 1.188 333 A CA 1.841 53.610 52.037 -0.447 0.000 0.631 333 A CB -0.971 17.824 19.000 -0.341 0.000 0.822 333 A HN 0.569 nan 8.150 nan 0.000 0.447 334 F N -0.182 119.525 119.950 -0.406 0.000 2.146 334 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 334 F C 2.238 177.984 175.800 -0.089 0.000 1.096 334 F CA 1.935 59.810 58.000 -0.208 0.000 1.275 334 F CB -0.107 38.768 39.000 -0.209 0.000 1.008 334 F HN 0.094 nan 8.300 nan 0.000 0.480 335 M N -0.291 119.370 119.600 0.101 0.000 2.229 335 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 335 M C 2.216 178.459 176.300 -0.095 0.000 1.063 335 M CA 1.084 56.409 55.300 0.042 0.000 1.114 335 M CB -1.429 31.214 32.600 0.070 0.000 1.387 335 M HN 0.332 nan 8.290 nan 0.000 0.420 336 L N 0.049 121.204 121.223 -0.113 0.000 2.083 336 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 336 L C 2.393 179.166 176.870 -0.162 0.000 1.083 336 L CA 1.510 56.284 54.840 -0.109 0.000 0.752 336 L CB -0.495 41.537 42.059 -0.044 0.000 0.899 336 L HN 0.190 nan 8.230 nan 0.000 0.433 337 M N -0.841 118.635 119.600 -0.207 0.000 2.254 337 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 337 M C 2.166 178.303 176.300 -0.272 0.000 1.066 337 M CA 1.529 56.684 55.300 -0.241 0.000 1.123 337 M CB -0.369 32.063 32.600 -0.280 0.000 1.388 337 M HN 0.138 nan 8.290 nan 0.000 0.425 338 K N -0.422 119.783 120.400 -0.325 0.000 2.155 338 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 338 K C -0.065 176.409 176.600 -0.209 0.000 1.052 338 K CA 1.230 57.343 56.287 -0.291 0.000 0.948 338 K CB 0.007 32.325 32.500 -0.302 0.000 0.728 338 K HN 0.317 nan 8.250 nan 0.000 0.448 339 D N 1.976 122.278 120.400 -0.165 0.000 2.615 339 D HA 0.008 4.648 4.640 -0.000 0.000 0.236 339 D C -0.792 175.448 176.300 -0.100 0.000 1.233 339 D CA -0.092 53.836 54.000 -0.120 0.000 0.829 339 D CB 0.286 41.030 40.800 -0.092 0.000 1.024 339 D HN 0.234 nan 8.370 nan 0.000 0.490 340 K N 1.171 121.505 120.400 -0.110 0.000 2.257 340 K HA -0.114 4.206 4.320 -0.000 0.000 0.239 340 K C -2.260 174.301 176.600 -0.065 0.000 1.372 340 K CA -0.301 55.931 56.287 -0.092 0.000 1.332 340 K CB -1.013 31.442 32.500 -0.075 0.000 0.739 340 K HN 0.038 nan 8.250 nan 0.000 0.534 341 P HA -0.039 nan 4.420 nan 0.000 0.270 341 P C 0.319 177.613 177.300 -0.010 0.000 1.227 341 P CA -0.405 62.676 63.100 -0.032 0.000 0.788 341 P CB 0.684 32.366 31.700 -0.030 0.000 0.926 342 K N 0.854 121.261 120.400 0.011 0.000 2.366 342 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 342 K C 0.774 177.396 176.600 0.036 0.000 1.044 342 K CA 1.020 57.318 56.287 0.019 0.000 0.973 342 K CB 0.009 32.520 32.500 0.018 0.000 0.767 342 K HN 0.514 nan 8.250 nan 0.000 0.475 343 D N 0.145 120.582 120.400 0.062 0.000 2.395 343 D HA -0.033 4.607 4.640 -0.000 0.000 0.213 343 D C 0.006 176.409 176.300 0.173 0.000 1.110 343 D CA -0.303 53.752 54.000 0.092 0.000 0.835 343 D CB -0.009 40.844 40.800 0.088 0.000 0.965 343 D HN 0.038 nan 8.370 nan 0.000 0.505 344 L N 0.669 121.962 121.223 0.117 0.000 2.275 344 L HA 0.411 4.750 4.340 -0.000 0.000 0.288 344 L C 0.285 177.181 176.870 0.043 0.000 1.046 344 L CA -0.458 54.425 54.840 0.071 0.000 0.805 344 L CB 1.155 43.119 42.059 -0.157 0.000 1.193 344 L HN -0.144 nan 8.230 nan 0.000 0.426 345 I N 2.321 122.934 120.570 0.071 0.000 3.649 345 I HA 0.243 4.412 4.170 -0.000 0.000 0.234 345 I C 0.274 176.403 176.117 0.021 0.000 1.053 345 I CA -0.149 61.178 61.300 0.045 0.000 1.538 345 I CB 0.010 38.049 38.000 0.064 0.000 1.445 345 I HN 0.422 nan 8.210 nan 0.000 0.464 346 K N 1.699 122.122 120.400 0.039 0.000 2.371 346 K HA 0.479 4.799 4.320 -0.000 0.000 0.251 346 K C -2.656 173.974 176.600 0.049 0.000 0.934 346 K CA -1.847 54.453 56.287 0.022 0.000 0.798 346 K CB 2.167 34.679 32.500 0.021 0.000 1.204 346 K HN -0.102 nan 8.250 nan 0.000 0.427 347 P HA 0.409 nan 4.420 nan 0.000 0.287 347 P C -0.869 176.496 177.300 0.108 0.000 1.270 347 P CA -0.776 62.389 63.100 0.108 0.000 0.844 347 P CB 1.260 33.072 31.700 0.187 0.000 1.068 348 V N 2.393 122.377 119.914 0.116 0.000 2.525 348 V HA 0.222 4.341 4.120 -0.000 0.000 0.299 348 V C -0.126 176.061 176.094 0.156 0.000 1.034 348 V CA -0.810 61.551 62.300 0.102 0.000 0.863 348 V CB 2.247 34.101 31.823 0.053 0.000 0.999 348 V HN 0.227 nan 8.190 nan 0.000 0.423 349 V N 6.219 126.209 119.914 0.127 0.000 2.408 349 V HA 0.386 4.505 4.120 -0.000 0.000 0.267 349 V C 0.159 176.298 176.094 0.076 0.000 1.047 349 V CA -0.146 62.216 62.300 0.104 0.000 0.937 349 V CB 1.173 32.976 31.823 -0.034 0.000 0.999 349 V HN 0.637 nan 8.190 nan 0.000 0.472 350 I N 6.181 126.800 120.570 0.081 0.000 2.307 350 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 350 I C 0.374 176.535 176.117 0.073 0.000 1.021 350 I CA -0.235 61.106 61.300 0.068 0.000 1.224 350 I CB 1.569 39.600 38.000 0.052 0.000 1.376 350 I HN 0.570 nan 8.210 nan 0.000 0.470 351 L N 6.202 127.476 121.223 0.085 0.000 2.208 351 L HA 0.457 4.797 4.340 -0.000 0.000 0.196 351 L C 1.184 178.097 176.870 0.072 0.000 1.130 351 L CA 1.126 56.025 54.840 0.099 0.000 0.791 351 L CB -0.897 41.250 42.059 0.147 0.000 0.969 351 L HN 0.783 nan 8.230 nan 0.000 0.468 352 A N 0.000 122.862 122.820 0.069 0.000 2.254 352 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 352 A CA 0.000 52.068 52.037 0.052 0.000 0.836 352 A CB 0.000 19.028 19.000 0.046 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486