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 3lge_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPXXXXXX DATA SEQUENCE XXXXXXXXSN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.101 177.300 -0.332 0.000 1.155 1 P CA 0.000 63.035 63.100 -0.109 0.000 0.800 1 P CB 0.000 31.615 31.700 -0.142 0.000 0.726 2 H N 0.401 119.473 119.070 0.003 0.000 2.658 2 H HA 0.420 4.976 4.556 -0.001 0.000 0.337 2 H C -0.585 174.630 175.328 -0.190 0.000 1.009 2 H CA -0.523 55.477 56.048 -0.080 0.000 1.231 2 H CB 2.535 32.285 29.762 -0.020 0.000 1.508 2 H HN -0.024 nan 8.280 nan 0.000 0.517 3 S N 2.523 118.104 115.700 -0.198 0.000 2.505 3 S HA 0.088 4.557 4.470 -0.001 0.000 0.276 3 S C -0.335 173.948 174.600 -0.529 0.000 1.274 3 S CA -0.278 57.770 58.200 -0.255 0.000 1.053 3 S CB -0.270 62.831 63.200 -0.165 0.000 0.919 3 S HN 0.571 nan 8.310 nan 0.000 0.490 4 H N 4.319 123.323 119.070 -0.109 0.000 2.418 4 H HA 0.331 4.887 4.556 -0.001 0.000 0.238 4 H C -2.090 173.172 175.328 -0.110 0.000 1.403 4 H CA -1.440 54.554 56.048 -0.090 0.000 1.419 4 H CB 0.218 29.930 29.762 -0.083 0.000 1.463 4 H HN 0.521 nan 8.280 nan 0.000 0.515 5 P HA -0.033 nan 4.420 nan 0.000 0.260 5 P C 0.778 178.058 177.300 -0.033 0.000 1.172 5 P CA 0.090 63.157 63.100 -0.056 0.000 0.760 5 P CB 1.158 32.824 31.700 -0.057 0.000 0.773 6 A N 4.560 127.362 122.820 -0.030 0.000 1.972 6 A HA -0.013 4.306 4.320 -0.001 0.000 0.219 6 A C 1.067 178.636 177.584 -0.024 0.000 1.169 6 A CA 1.042 53.077 52.037 -0.002 0.000 0.635 6 A CB -0.352 18.675 19.000 0.044 0.000 0.810 6 A HN 0.581 nan 8.150 nan 0.000 0.446 7 L N -0.266 120.921 121.223 -0.060 0.000 2.381 7 L HA 0.387 4.726 4.340 -0.001 0.000 0.268 7 L C 0.290 177.093 176.870 -0.111 0.000 0.997 7 L CA -0.804 53.975 54.840 -0.102 0.000 0.818 7 L CB 2.243 44.189 42.059 -0.189 0.000 1.310 7 L HN 0.237 nan 8.230 nan 0.000 0.416 8 T N -1.942 112.555 114.554 -0.095 0.000 2.828 8 T HA 0.247 4.597 4.350 -0.001 0.000 0.290 8 T C -1.943 172.688 174.700 -0.116 0.000 1.019 8 T CA -1.510 60.539 62.100 -0.085 0.000 1.031 8 T CB 1.049 69.883 68.868 -0.057 0.000 1.001 8 T HN 0.346 nan 8.240 nan 0.000 0.531 9 P HA -0.094 nan 4.420 nan 0.000 0.217 9 P C 1.171 178.424 177.300 -0.078 0.000 1.148 9 P CA 1.096 64.143 63.100 -0.088 0.000 0.828 9 P CB 0.036 31.704 31.700 -0.052 0.000 0.783 10 E N -0.384 119.781 120.200 -0.059 0.000 2.047 10 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 10 E C 2.192 178.766 176.600 -0.044 0.000 0.987 10 E CA 1.180 57.556 56.400 -0.040 0.000 0.799 10 E CB -0.879 28.804 29.700 -0.027 0.000 0.752 10 E HN 0.378 nan 8.360 nan 0.000 0.449 11 Q N 0.443 120.204 119.800 -0.066 0.000 2.124 11 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 11 Q C 2.033 177.970 176.000 -0.104 0.000 0.977 11 Q CA 1.253 57.016 55.803 -0.068 0.000 0.850 11 Q CB -0.088 28.604 28.738 -0.076 0.000 0.901 11 Q HN 0.168 nan 8.270 nan 0.000 0.429 12 K N 0.834 121.100 120.400 -0.223 0.000 2.001 12 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 12 K C 2.095 178.687 176.600 -0.013 0.000 1.048 12 K CA 1.166 57.214 56.287 -0.398 0.000 0.932 12 K CB -0.096 32.023 32.500 -0.636 0.000 0.715 12 K HN 0.025 nan 8.250 nan 0.000 0.437 13 K N 1.581 121.979 120.400 -0.003 0.000 2.044 13 K HA -0.270 4.050 4.320 -0.001 0.000 0.210 13 K C 2.117 178.757 176.600 0.068 0.000 1.049 13 K CA 1.941 58.257 56.287 0.048 0.000 0.927 13 K CB -0.039 32.469 32.500 0.013 0.000 0.713 13 K HN 0.160 nan 8.250 nan 0.000 0.443 14 E N 0.495 120.722 120.200 0.045 0.000 2.058 14 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 14 E C 2.156 178.809 176.600 0.089 0.000 0.997 14 E CA 1.398 57.830 56.400 0.053 0.000 0.801 14 E CB -0.087 29.633 29.700 0.033 0.000 0.746 14 E HN 0.370 nan 8.360 nan 0.000 0.450 15 L N 0.286 121.582 121.223 0.122 0.000 2.027 15 L HA -0.152 4.187 4.340 -0.001 0.000 0.206 15 L C 2.845 179.831 176.870 0.194 0.000 1.074 15 L CA 1.244 56.184 54.840 0.167 0.000 0.745 15 L CB -0.488 41.710 42.059 0.230 0.000 0.898 15 L HN 0.167 nan 8.230 nan 0.000 0.433 16 S N -0.239 115.626 115.700 0.275 0.000 2.356 16 S HA -0.214 4.256 4.470 -0.001 0.000 0.223 16 S C 1.658 176.427 174.600 0.283 0.000 1.032 16 S CA 1.737 60.105 58.200 0.279 0.000 1.005 16 S CB -0.250 63.135 63.200 0.308 0.000 0.867 16 S HN 0.391 nan 8.310 nan 0.000 0.449 17 D N 1.149 121.647 120.400 0.163 0.000 2.123 17 D HA -0.053 4.586 4.640 -0.001 0.000 0.196 17 D C 1.847 178.213 176.300 0.109 0.000 0.992 17 D CA 1.141 55.207 54.000 0.111 0.000 0.833 17 D CB -0.417 40.415 40.800 0.055 0.000 0.954 17 D HN 0.473 nan 8.370 nan 0.000 0.455 18 I N 1.042 121.667 120.570 0.092 0.000 2.179 18 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 18 I C 2.478 178.602 176.117 0.012 0.000 1.088 18 I CA 1.125 62.461 61.300 0.060 0.000 1.357 18 I CB -0.243 37.804 38.000 0.078 0.000 1.051 18 I HN -0.071 nan 8.210 nan 0.000 0.409 19 A N 0.166 122.988 122.820 0.004 0.000 1.908 19 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 19 A C 2.085 179.565 177.584 -0.174 0.000 1.181 19 A CA 2.041 54.010 52.037 -0.114 0.000 0.627 19 A CB -1.141 17.782 19.000 -0.129 0.000 0.818 19 A HN 0.462 nan 8.150 nan 0.000 0.445 20 H N -0.840 118.194 119.070 -0.060 0.000 2.387 20 H HA -0.020 4.535 4.556 -0.001 0.000 0.299 20 H C 2.354 177.641 175.328 -0.069 0.000 1.090 20 H CA 1.719 57.733 56.048 -0.057 0.000 1.332 20 H CB -0.041 29.702 29.762 -0.032 0.000 1.386 20 H HN 0.426 nan 8.280 nan 0.000 0.516 21 R N 0.047 120.573 120.500 0.043 0.000 2.081 21 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 21 R C 2.178 178.433 176.300 -0.075 0.000 1.131 21 R CA 1.529 57.626 56.100 -0.006 0.000 0.960 21 R CB -0.266 30.037 30.300 0.003 0.000 0.856 21 R HN 0.331 nan 8.270 nan 0.000 0.436 22 I N 0.533 121.015 120.570 -0.147 0.000 2.226 22 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 22 I C 1.903 177.867 176.117 -0.257 0.000 1.100 22 I CA 1.178 62.323 61.300 -0.259 0.000 1.374 22 I CB -0.063 37.662 38.000 -0.458 0.000 1.057 22 I HN 0.074 nan 8.210 nan 0.000 0.413 23 V N -1.650 118.132 119.914 -0.220 0.000 3.271 23 V HA 0.517 4.636 4.120 -0.001 0.000 0.327 23 V C 0.958 176.977 176.094 -0.125 0.000 1.389 23 V CA -0.612 61.563 62.300 -0.209 0.000 1.156 23 V CB -1.014 30.673 31.823 -0.227 0.000 1.103 23 V HN 0.160 nan 8.190 nan 0.000 0.453 24 A N 1.768 124.537 122.820 -0.084 0.000 2.555 24 A HA 0.424 4.743 4.320 -0.001 0.000 0.233 24 A C -1.912 175.653 177.584 -0.033 0.000 1.060 24 A CA -0.491 51.527 52.037 -0.031 0.000 0.759 24 A CB -0.746 18.243 19.000 -0.018 0.000 0.995 24 A HN 0.498 nan 8.150 nan 0.000 0.506 25 P HA 0.190 nan 4.420 nan 0.000 0.261 25 P C 1.046 178.346 177.300 0.001 0.000 1.173 25 P CA 1.988 65.088 63.100 -0.000 0.000 0.760 25 P CB 0.380 32.086 31.700 0.010 0.000 0.783 26 G N 1.781 110.589 108.800 0.012 0.000 2.179 26 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.260 26 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.260 26 G C -0.010 174.909 174.900 0.032 0.000 0.977 26 G CA -0.062 45.058 45.100 0.032 0.000 0.641 26 G HN 0.553 nan 8.290 nan 0.000 0.533 27 K N 0.091 120.467 120.400 -0.040 0.000 2.203 27 K HA 0.685 5.004 4.320 -0.001 0.000 0.251 27 K C 0.448 176.817 176.600 -0.384 0.000 0.944 27 K CA -0.221 55.993 56.287 -0.121 0.000 0.829 27 K CB 2.182 34.610 32.500 -0.119 0.000 1.125 27 K HN 0.371 nan 8.250 nan 0.000 0.430 28 G N 1.184 109.531 108.800 -0.754 0.000 2.870 28 G HA2 0.603 4.562 3.960 -0.001 0.000 0.299 28 G HA3 0.603 4.562 3.960 -0.001 0.000 0.299 28 G C -1.247 173.095 174.900 -0.929 0.000 1.324 28 G CA -0.818 43.359 45.100 -1.539 0.000 0.808 28 G HN 0.442 nan 8.290 nan 0.000 0.535 29 I N 0.603 120.700 120.570 -0.788 0.000 2.404 29 I HA 0.326 4.495 4.170 -0.001 0.000 0.293 29 I C -0.750 175.450 176.117 0.137 0.000 0.992 29 I CA -0.715 60.477 61.300 -0.181 0.000 1.149 29 I CB 1.993 39.922 38.000 -0.118 0.000 1.315 29 I HN 0.270 nan 8.210 nan 0.000 0.446 30 L N 7.073 128.414 121.223 0.198 0.000 2.315 30 L HA 0.502 4.841 4.340 -0.001 0.000 0.283 30 L C 0.307 177.267 176.870 0.150 0.000 1.089 30 L CA 0.067 55.040 54.840 0.221 0.000 0.833 30 L CB 0.715 42.882 42.059 0.179 0.000 1.170 30 L HN 0.690 nan 8.230 nan 0.000 0.442 31 A N 5.132 128.051 122.820 0.165 0.000 2.527 31 A HA 0.652 4.972 4.320 -0.001 0.000 0.313 31 A C 0.639 178.263 177.584 0.068 0.000 1.410 31 A CA 0.142 52.254 52.037 0.125 0.000 1.060 31 A CB -0.152 18.940 19.000 0.153 0.000 1.137 31 A HN 1.062 nan 8.150 nan 0.000 0.542 32 A N 2.886 125.716 122.820 0.017 0.000 2.827 32 A HA 0.391 4.711 4.320 -0.001 0.000 0.300 32 A C 0.462 178.050 177.584 0.006 0.000 1.237 32 A CA 0.168 52.185 52.037 -0.034 0.000 0.964 32 A CB -0.099 18.817 19.000 -0.141 0.000 1.143 32 A HN 0.711 nan 8.150 nan 0.000 0.554 33 D N -0.640 119.787 120.400 0.046 0.000 2.463 33 D HA 0.108 4.747 4.640 -0.001 0.000 0.224 33 D C -0.441 175.910 176.300 0.084 0.000 1.174 33 D CA -0.191 53.869 54.000 0.101 0.000 0.829 33 D CB -0.152 40.702 40.800 0.089 0.000 0.993 33 D HN 0.286 nan 8.370 nan 0.000 0.497 34 E N 1.278 121.481 120.200 0.005 0.000 2.502 34 E HA 0.104 4.454 4.350 -0.001 0.000 0.261 34 E C 0.635 177.024 176.600 -0.352 0.000 0.974 34 E CA 0.001 56.344 56.400 -0.095 0.000 0.936 34 E CB 0.491 30.161 29.700 -0.049 0.000 0.926 34 E HN 0.287 nan 8.360 nan 0.000 0.459 35 S N 1.859 117.237 115.700 -0.537 0.000 2.569 35 S HA -0.028 4.441 4.470 -0.001 0.000 0.274 35 S C 1.051 175.264 174.600 -0.645 0.000 1.353 35 S CA -0.156 57.417 58.200 -1.046 0.000 1.023 35 S CB 0.913 63.794 63.200 -0.532 0.000 0.876 35 S HN 0.524 nan 8.310 nan 0.000 0.540 36 T N 2.334 116.532 114.554 -0.593 0.000 2.737 36 T HA -0.060 4.289 4.350 -0.001 0.000 0.269 36 T C 1.987 176.610 174.700 -0.127 0.000 1.040 36 T CA 1.802 63.776 62.100 -0.210 0.000 1.142 36 T CB -1.110 67.726 68.868 -0.054 0.000 0.861 36 T HN 0.874 nan 8.240 nan 0.000 0.456 37 G N 0.447 109.165 108.800 -0.137 0.000 2.404 37 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.215 37 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.215 37 G C 1.842 176.694 174.900 -0.081 0.000 1.174 37 G CA 1.141 46.190 45.100 -0.085 0.000 0.780 37 G HN 0.529 nan 8.290 nan 0.000 0.537 38 S N 0.254 115.890 115.700 -0.108 0.000 2.353 38 S HA -0.147 4.322 4.470 -0.001 0.000 0.222 38 S C 2.368 176.931 174.600 -0.062 0.000 1.035 38 S CA 1.452 59.603 58.200 -0.081 0.000 1.025 38 S CB -0.309 62.837 63.200 -0.091 0.000 0.902 38 S HN 0.184 nan 8.310 nan 0.000 0.440 39 I N 1.808 122.336 120.570 -0.071 0.000 2.454 39 I HA 0.008 4.177 4.170 -0.001 0.000 0.254 39 I C 2.336 178.441 176.117 -0.020 0.000 1.156 39 I CA 1.070 62.353 61.300 -0.027 0.000 1.433 39 I CB -0.727 37.277 38.000 0.007 0.000 1.082 39 I HN 0.372 nan 8.210 nan 0.000 0.432 40 A N 0.233 123.037 122.820 -0.028 0.000 1.883 40 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 40 A C 2.331 179.897 177.584 -0.030 0.000 1.186 40 A CA 1.949 53.974 52.037 -0.019 0.000 0.624 40 A CB -0.583 18.405 19.000 -0.021 0.000 0.822 40 A HN 0.439 nan 8.150 nan 0.000 0.444 41 K N -0.936 119.442 120.400 -0.036 0.000 2.063 41 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 41 K C 2.274 178.847 176.600 -0.046 0.000 1.048 41 K CA 1.576 57.840 56.287 -0.038 0.000 0.928 41 K CB -0.182 32.296 32.500 -0.035 0.000 0.713 41 K HN 0.208 nan 8.250 nan 0.000 0.442 42 R N 1.074 121.544 120.500 -0.050 0.000 2.083 42 R HA -0.056 4.283 4.340 -0.001 0.000 0.237 42 R C 2.196 178.440 176.300 -0.092 0.000 1.137 42 R CA 1.290 57.346 56.100 -0.073 0.000 0.951 42 R CB -0.707 29.537 30.300 -0.093 0.000 0.851 42 R HN 0.164 nan 8.270 nan 0.000 0.434 43 L N 0.761 121.939 121.223 -0.075 0.000 2.093 43 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 43 L C 2.614 179.430 176.870 -0.090 0.000 1.085 43 L CA 1.640 56.434 54.840 -0.077 0.000 0.755 43 L CB -0.744 41.305 42.059 -0.017 0.000 0.904 43 L HN 0.363 nan 8.230 nan 0.000 0.435 44 Q N 0.626 120.387 119.800 -0.065 0.000 2.084 44 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 44 Q C 2.169 178.127 176.000 -0.070 0.000 0.978 44 Q CA 2.141 57.906 55.803 -0.062 0.000 0.844 44 Q CB -0.520 28.191 28.738 -0.045 0.000 0.898 44 Q HN 0.476 nan 8.270 nan 0.000 0.426 45 S N 1.249 116.909 115.700 -0.067 0.000 2.442 45 S HA -0.129 4.340 4.470 -0.001 0.000 0.236 45 S C 1.723 176.277 174.600 -0.076 0.000 1.007 45 S CA 1.016 59.178 58.200 -0.062 0.000 0.965 45 S CB -0.671 62.498 63.200 -0.052 0.000 0.773 45 S HN 0.665 nan 8.310 nan 0.000 0.504 46 I N -3.076 117.430 120.570 -0.107 0.000 3.927 46 I HA 0.643 4.812 4.170 -0.001 0.000 0.332 46 I C 1.073 177.088 176.117 -0.171 0.000 1.485 46 I CA -0.101 61.114 61.300 -0.142 0.000 1.131 46 I CB -0.129 37.766 38.000 -0.175 0.000 1.092 46 I HN 0.199 nan 8.210 nan 0.000 0.410 47 G N 1.411 110.132 108.800 -0.132 0.000 2.221 47 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.265 47 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.265 47 G C 0.060 174.872 174.900 -0.147 0.000 1.041 47 G CA 0.513 45.540 45.100 -0.121 0.000 0.807 47 G HN 0.484 nan 8.290 nan 0.000 0.502 48 T N 0.426 114.883 114.554 -0.163 0.000 2.807 48 T HA 0.445 4.794 4.350 -0.001 0.000 0.279 48 T C 0.094 174.740 174.700 -0.090 0.000 0.993 48 T CA -0.616 61.380 62.100 -0.173 0.000 0.970 48 T CB 2.000 70.684 68.868 -0.307 0.000 0.950 48 T HN 0.286 nan 8.240 nan 0.000 0.441 49 E N 2.391 122.554 120.200 -0.061 0.000 2.415 49 E HA -0.045 4.304 4.350 -0.001 0.000 0.263 49 E C 0.157 176.762 176.600 0.009 0.000 0.995 49 E CA -0.073 56.313 56.400 -0.023 0.000 0.915 49 E CB 0.347 30.037 29.700 -0.016 0.000 0.951 49 E HN 0.433 nan 8.360 nan 0.000 0.449 50 N N 3.238 121.946 118.700 0.013 0.000 2.819 50 N HA -0.034 4.705 4.740 -0.001 0.000 0.284 50 N C -0.909 174.631 175.510 0.050 0.000 1.196 50 N CA -0.017 53.054 53.050 0.035 0.000 1.114 50 N CB 0.093 38.592 38.487 0.019 0.000 1.437 50 N HN 0.291 nan 8.380 nan 0.000 0.518 51 T N -1.620 112.977 114.554 0.072 0.000 2.943 51 T HA 0.237 4.586 4.350 -0.001 0.000 0.284 51 T C 0.975 175.740 174.700 0.109 0.000 1.015 51 T CA -0.792 61.355 62.100 0.078 0.000 1.042 51 T CB 1.604 70.513 68.868 0.069 0.000 1.055 51 T HN 0.370 nan 8.240 nan 0.000 0.500 52 E N 0.040 120.302 120.200 0.104 0.000 2.118 52 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 52 E C 1.731 178.422 176.600 0.152 0.000 0.992 52 E CA 1.316 57.791 56.400 0.125 0.000 0.804 52 E CB 0.012 29.776 29.700 0.108 0.000 0.741 52 E HN 0.788 nan 8.360 nan 0.000 0.458 53 E N 1.039 121.323 120.200 0.140 0.000 2.077 53 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 53 E C 1.664 178.411 176.600 0.245 0.000 0.989 53 E CA 1.578 58.078 56.400 0.166 0.000 0.800 53 E CB -0.216 29.556 29.700 0.119 0.000 0.746 53 E HN 0.224 nan 8.360 nan 0.000 0.452 54 N N 0.227 119.074 118.700 0.245 0.000 2.188 54 N HA -0.077 4.662 4.740 -0.001 0.000 0.184 54 N C 1.787 177.545 175.510 0.413 0.000 1.018 54 N CA 0.971 54.243 53.050 0.371 0.000 0.858 54 N CB -0.239 38.427 38.487 0.299 0.000 0.989 54 N HN 0.190 nan 8.380 nan 0.000 0.426 55 R N 0.725 121.401 120.500 0.293 0.000 2.073 55 R HA -0.024 4.315 4.340 -0.001 0.000 0.234 55 R C 2.276 178.731 176.300 0.258 0.000 1.134 55 R CA 0.895 57.155 56.100 0.267 0.000 0.952 55 R CB -0.224 30.196 30.300 0.199 0.000 0.850 55 R HN 0.232 nan 8.270 nan 0.000 0.433 56 R N 0.195 120.857 120.500 0.269 0.000 2.073 56 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 56 R C 2.162 178.635 176.300 0.288 0.000 1.134 56 R CA 1.604 57.894 56.100 0.317 0.000 0.952 56 R CB -0.353 30.098 30.300 0.251 0.000 0.850 56 R HN 0.149 nan 8.270 nan 0.000 0.433 57 F N 0.375 120.407 119.950 0.136 0.000 2.134 57 F HA -0.262 4.264 4.527 -0.001 0.000 0.299 57 F C 2.118 177.804 175.800 -0.189 0.000 1.097 57 F CA 1.643 59.665 58.000 0.037 0.000 1.264 57 F CB -0.524 38.544 39.000 0.112 0.000 1.001 57 F HN 0.106 nan 8.300 nan 0.000 0.479 58 Y N 1.004 121.148 120.300 -0.259 0.000 2.181 58 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 58 Y C 2.429 178.031 175.900 -0.496 0.000 1.146 58 Y CA 1.767 59.491 58.100 -0.628 0.000 1.164 58 Y CB -0.608 37.621 38.460 -0.385 0.000 0.982 58 Y HN -0.116 nan 8.280 nan 0.000 0.515 59 R N 0.437 120.641 120.500 -0.493 0.000 2.092 59 R HA -0.152 4.188 4.340 -0.001 0.000 0.231 59 R C 2.446 178.240 176.300 -0.844 0.000 1.119 59 R CA 1.621 57.318 56.100 -0.671 0.000 0.970 59 R CB -0.834 29.196 30.300 -0.450 0.000 0.864 59 R HN 0.570 nan 8.270 nan 0.000 0.440 60 Q N 0.348 119.751 119.800 -0.661 0.000 2.096 60 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 60 Q C 2.007 177.656 176.000 -0.584 0.000 0.982 60 Q CA 1.782 57.270 55.803 -0.526 0.000 0.850 60 Q CB -0.235 28.372 28.738 -0.218 0.000 0.901 60 Q HN 0.419 nan 8.270 nan 0.000 0.422 61 L N 0.253 121.024 121.223 -0.755 0.000 2.013 61 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 61 L C 2.196 178.738 176.870 -0.546 0.000 1.073 61 L CA 1.422 55.857 54.840 -0.675 0.000 0.753 61 L CB -0.200 41.371 42.059 -0.812 0.000 0.890 61 L HN 0.334 nan 8.230 nan 0.000 0.432 62 L N -0.760 120.030 121.223 -0.723 0.000 2.027 62 L HA -0.215 4.124 4.340 -0.001 0.000 0.206 62 L C 2.477 179.034 176.870 -0.521 0.000 1.074 62 L CA 1.083 55.451 54.840 -0.786 0.000 0.745 62 L CB -0.495 40.980 42.059 -0.975 0.000 0.898 62 L HN 0.313 nan 8.230 nan 0.000 0.433 63 L N -0.540 120.385 121.223 -0.496 0.000 2.217 63 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 63 L C 2.205 178.961 176.870 -0.190 0.000 1.107 63 L CA 1.505 56.138 54.840 -0.345 0.000 0.783 63 L CB -0.723 41.042 42.059 -0.489 0.000 0.919 63 L HN 0.430 nan 8.230 nan 0.000 0.442 64 T N -2.963 111.473 114.554 -0.197 0.000 3.145 64 T HA 0.438 4.787 4.350 -0.001 0.000 0.255 64 T C 0.747 175.409 174.700 -0.064 0.000 1.039 64 T CA -0.077 61.960 62.100 -0.106 0.000 0.928 64 T CB -0.008 68.796 68.868 -0.106 0.000 1.029 64 T HN 0.150 nan 8.240 nan 0.000 0.554 65 A N 2.548 125.351 122.820 -0.029 0.000 2.547 65 A HA 0.382 4.701 4.320 -0.001 0.000 0.233 65 A C 0.604 178.203 177.584 0.024 0.000 1.067 65 A CA -0.111 51.952 52.037 0.043 0.000 0.763 65 A CB -0.346 18.781 19.000 0.211 0.000 1.007 65 A HN 0.810 nan 8.150 nan 0.000 0.506 66 D N 0.318 120.725 120.400 0.011 0.000 2.349 66 D HA 0.069 4.709 4.640 -0.001 0.000 0.239 66 D C 0.020 176.318 176.300 -0.003 0.000 1.315 66 D CA 0.061 54.062 54.000 0.002 0.000 0.937 66 D CB 0.336 41.136 40.800 0.000 0.000 1.133 66 D HN 0.403 nan 8.370 nan 0.000 0.489 67 D N -1.191 119.207 120.400 -0.004 0.000 2.378 67 D HA -0.056 4.584 4.640 -0.001 0.000 0.222 67 D C 1.708 178.000 176.300 -0.013 0.000 0.980 67 D CA 0.409 54.406 54.000 -0.005 0.000 0.907 67 D CB -0.085 40.714 40.800 -0.001 0.000 0.899 67 D HN 0.362 nan 8.370 nan 0.000 0.527 68 R N 0.129 120.615 120.500 -0.023 0.000 2.148 68 R HA -0.080 4.259 4.340 -0.001 0.000 0.227 68 R C 2.303 178.572 176.300 -0.052 0.000 1.103 68 R CA 0.857 56.937 56.100 -0.034 0.000 0.983 68 R CB -0.143 30.132 30.300 -0.042 0.000 0.874 68 R HN 0.221 nan 8.270 nan 0.000 0.451 69 V N -0.639 119.236 119.914 -0.064 0.000 2.809 69 V HA -0.139 3.980 4.120 -0.001 0.000 0.256 69 V C 1.282 177.364 176.094 -0.020 0.000 1.080 69 V CA 1.545 63.799 62.300 -0.077 0.000 1.102 69 V CB -0.441 31.319 31.823 -0.104 0.000 0.705 69 V HN 0.129 nan 8.190 nan 0.000 0.475 70 N N 2.064 120.759 118.700 -0.008 0.000 2.061 70 N HA -0.084 4.656 4.740 -0.001 0.000 0.193 70 N C -0.472 175.040 175.510 0.003 0.000 1.030 70 N CA 2.375 55.427 53.050 0.003 0.000 0.856 70 N CB -2.035 36.454 38.487 0.003 0.000 1.023 70 N HN 0.496 nan 8.380 nan 0.000 0.424 71 P HA 0.114 nan 4.420 nan 0.000 0.230 71 P C 0.581 177.889 177.300 0.013 0.000 1.158 71 P CA 0.624 63.727 63.100 0.004 0.000 0.769 71 P CB -0.010 31.691 31.700 0.003 0.000 0.807 72 C N -1.234 118.080 119.300 0.023 0.000 2.527 72 C HA 0.192 4.652 4.460 -0.001 0.000 0.280 72 C C 1.092 176.147 174.990 0.109 0.000 1.353 72 C CA 0.016 59.080 59.018 0.075 0.000 1.749 72 C CB -0.447 27.316 27.740 0.038 0.000 2.088 72 C HN 0.088 nan 8.230 nan 0.000 0.508 73 I N 2.078 122.683 120.570 0.057 0.000 2.359 73 I HA 0.266 4.436 4.170 -0.001 0.000 0.284 73 I C 1.305 177.414 176.117 -0.013 0.000 1.018 73 I CA 0.221 61.551 61.300 0.050 0.000 1.173 73 I CB 0.312 38.374 38.000 0.104 0.000 1.326 73 I HN 0.266 nan 8.210 nan 0.000 0.462 74 G N 4.773 113.519 108.800 -0.090 0.000 2.539 74 G HA2 0.262 4.221 3.960 -0.001 0.000 0.215 74 G HA3 0.262 4.221 3.960 -0.001 0.000 0.215 74 G C 0.634 175.487 174.900 -0.079 0.000 1.141 74 G CA 0.338 45.376 45.100 -0.105 0.000 0.806 74 G HN 0.682 nan 8.290 nan 0.000 0.533 75 G N -1.332 107.429 108.800 -0.064 0.000 2.696 75 G HA2 0.491 4.450 3.960 -0.001 0.000 0.295 75 G HA3 0.491 4.450 3.960 -0.001 0.000 0.295 75 G C -2.039 172.964 174.900 0.172 0.000 1.398 75 G CA -0.371 44.777 45.100 0.080 0.000 0.920 75 G HN 0.299 nan 8.290 nan 0.000 0.492 76 V N 1.852 121.921 119.914 0.258 0.000 2.525 76 V HA 0.456 4.576 4.120 -0.001 0.000 0.299 76 V C -0.399 175.744 176.094 0.082 0.000 1.034 76 V CA -0.660 61.720 62.300 0.133 0.000 0.863 76 V CB 1.501 33.335 31.823 0.017 0.000 0.999 76 V HN 0.804 nan 8.190 nan 0.000 0.423 77 I N 6.021 126.638 120.570 0.078 0.000 2.353 77 I HA 0.551 4.720 4.170 -0.001 0.000 0.293 77 I C -0.760 175.307 176.117 -0.085 0.000 0.992 77 I CA 0.018 61.268 61.300 -0.083 0.000 1.268 77 I CB 0.672 38.668 38.000 -0.008 0.000 1.387 77 I HN 0.524 nan 8.210 nan 0.000 0.478 78 L N 7.134 128.266 121.223 -0.152 0.000 2.330 78 L HA 0.480 4.820 4.340 -0.001 0.000 0.271 78 L C -0.609 176.240 176.870 -0.034 0.000 1.013 78 L CA -0.839 53.949 54.840 -0.088 0.000 0.816 78 L CB 1.643 43.621 42.059 -0.135 0.000 1.287 78 L HN 0.512 nan 8.230 nan 0.000 0.435 79 F N -0.023 119.883 119.950 -0.074 0.000 2.370 79 F HA 0.188 4.715 4.527 -0.001 0.000 0.324 79 F C 1.551 177.360 175.800 0.015 0.000 1.116 79 F CA 0.122 58.111 58.000 -0.018 0.000 1.123 79 F CB 0.790 39.805 39.000 0.026 0.000 1.238 79 F HN 0.544 nan 8.300 nan 0.000 0.536 80 H N 1.701 120.277 119.070 -0.824 0.000 2.292 80 H HA -0.265 4.291 4.556 -0.001 0.000 0.292 80 H C 2.159 177.492 175.328 0.009 0.000 1.100 80 H CA 2.686 58.508 56.048 -0.377 0.000 1.238 80 H CB -0.126 29.372 29.762 -0.439 0.000 1.355 80 H HN 0.821 nan 8.280 nan 0.000 0.484 81 E N -1.007 119.321 120.200 0.213 0.000 2.070 81 E HA -0.198 4.151 4.350 -0.001 0.000 0.197 81 E C 1.915 178.650 176.600 0.225 0.000 1.004 81 E CA 1.988 58.580 56.400 0.320 0.000 0.805 81 E CB -0.086 29.861 29.700 0.411 0.000 0.744 81 E HN 0.618 nan 8.360 nan 0.000 0.451 82 T N 1.450 116.129 114.554 0.208 0.000 2.867 82 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 82 T C 1.789 176.545 174.700 0.093 0.000 1.057 82 T CA 0.901 63.125 62.100 0.207 0.000 1.136 82 T CB -0.259 68.717 68.868 0.181 0.000 0.874 82 T HN 0.122 nan 8.240 nan 0.000 0.466 83 L N 0.404 121.541 121.223 -0.142 0.000 2.189 83 L HA -0.093 4.246 4.340 -0.001 0.000 0.214 83 L C 1.136 177.643 176.870 -0.605 0.000 1.097 83 L CA 1.673 56.253 54.840 -0.434 0.000 0.764 83 L CB -0.497 41.136 42.059 -0.710 0.000 0.900 83 L HN 0.328 nan 8.230 nan 0.000 0.436 84 Y N -1.637 118.622 120.300 -0.069 0.000 2.507 84 Y HA 0.329 4.878 4.550 -0.001 0.000 0.254 84 Y C 0.986 176.828 175.900 -0.095 0.000 1.171 84 Y CA -0.627 57.427 58.100 -0.076 0.000 1.238 84 Y CB -0.162 38.251 38.460 -0.078 0.000 1.148 84 Y HN 0.215 nan 8.280 nan 0.000 0.525 85 Q N 0.667 120.432 119.800 -0.059 0.000 2.199 85 Q HA 0.457 4.796 4.340 -0.001 0.000 0.232 85 Q C -0.556 175.017 176.000 -0.711 0.000 0.969 85 Q CA -0.637 54.995 55.803 -0.285 0.000 0.925 85 Q CB 1.369 29.991 28.738 -0.192 0.000 1.198 85 Q HN 0.122 nan 8.270 nan 0.000 0.494 86 K N 0.015 119.927 120.400 -0.813 0.000 2.375 86 K HA 0.592 4.911 4.320 -0.001 0.000 0.249 86 K C -1.163 174.977 176.600 -0.766 0.000 0.942 86 K CA -0.689 55.164 56.287 -0.722 0.000 0.806 86 K CB 1.985 34.309 32.500 -0.294 0.000 1.227 86 K HN 0.650 nan 8.250 nan 0.000 0.430 87 A N 1.269 123.831 122.820 -0.430 0.000 2.406 87 A HA 0.025 4.344 4.320 -0.001 0.000 0.243 87 A C 0.483 178.055 177.584 -0.019 0.000 1.082 87 A CA -0.028 52.005 52.037 -0.007 0.000 0.786 87 A CB 0.059 19.147 19.000 0.146 0.000 1.029 87 A HN 0.856 nan 8.150 nan 0.000 0.495 88 D N 0.580 121.010 120.400 0.049 0.000 2.172 88 D HA -0.193 4.447 4.640 -0.001 0.000 0.196 88 D C 1.209 177.528 176.300 0.033 0.000 0.999 88 D CA 2.006 56.041 54.000 0.058 0.000 0.856 88 D CB -0.199 40.660 40.800 0.098 0.000 0.934 88 D HN 0.779 nan 8.370 nan 0.000 0.453 89 D N -0.969 119.447 120.400 0.026 0.000 2.363 89 D HA 0.034 4.673 4.640 -0.001 0.000 0.226 89 D C 1.575 177.876 176.300 0.002 0.000 1.020 89 D CA 1.048 55.058 54.000 0.018 0.000 0.892 89 D CB -0.228 40.585 40.800 0.021 0.000 0.900 89 D HN 0.286 nan 8.370 nan 0.000 0.531 90 G N 0.155 108.946 108.800 -0.016 0.000 2.195 90 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.246 90 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.246 90 G C 0.262 175.135 174.900 -0.044 0.000 0.984 90 G CA -0.097 44.983 45.100 -0.032 0.000 0.633 90 G HN 0.456 nan 8.290 nan 0.000 0.525 91 R N 1.339 121.820 120.500 -0.031 0.000 2.401 91 R HA 0.361 4.700 4.340 -0.001 0.000 0.299 91 R C -2.381 173.881 176.300 -0.063 0.000 1.064 91 R CA -1.445 54.641 56.100 -0.023 0.000 1.000 91 R CB 0.371 30.678 30.300 0.012 0.000 0.973 91 R HN 0.136 nan 8.270 nan 0.000 0.438 92 P HA -0.100 nan 4.420 nan 0.000 0.264 92 P C 0.286 177.590 177.300 0.006 0.000 1.183 92 P CA 0.179 63.223 63.100 -0.093 0.000 0.763 92 P CB 0.310 31.979 31.700 -0.052 0.000 0.807 93 F N 4.199 124.106 119.950 -0.072 0.000 2.115 93 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 93 F C -0.442 175.300 175.800 -0.096 0.000 1.092 93 F CA 1.682 59.628 58.000 -0.090 0.000 1.245 93 F CB -2.843 36.095 39.000 -0.105 0.000 0.995 93 F HN 0.428 nan 8.300 nan 0.000 0.481 94 P HA -0.177 nan 4.420 nan 0.000 0.216 94 P C 1.684 178.990 177.300 0.010 0.000 1.150 94 P CA 1.547 64.643 63.100 -0.007 0.000 0.837 94 P CB -0.118 31.545 31.700 -0.062 0.000 0.786 95 Q N -0.601 119.211 119.800 0.020 0.000 2.079 95 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 95 Q C 2.245 178.264 176.000 0.030 0.000 0.974 95 Q CA 1.183 56.998 55.803 0.020 0.000 0.840 95 Q CB -1.433 27.313 28.738 0.014 0.000 0.898 95 Q HN 0.172 nan 8.270 nan 0.000 0.430 96 V N 1.510 121.457 119.914 0.056 0.000 2.282 96 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 96 V C 2.387 178.490 176.094 0.016 0.000 1.057 96 V CA 1.760 64.089 62.300 0.049 0.000 1.032 96 V CB -0.661 31.221 31.823 0.098 0.000 0.645 96 V HN 0.239 nan 8.190 nan 0.000 0.447 97 I N -0.499 120.075 120.570 0.006 0.000 2.142 97 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 97 I C 2.556 178.680 176.117 0.012 0.000 1.078 97 I CA 1.773 63.070 61.300 -0.004 0.000 1.343 97 I CB -0.446 37.544 38.000 -0.015 0.000 1.046 97 I HN 0.228 nan 8.210 nan 0.000 0.405 98 K N 0.700 121.109 120.400 0.015 0.000 2.057 98 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 98 K C 2.245 178.854 176.600 0.016 0.000 1.049 98 K CA 1.881 58.179 56.287 0.018 0.000 0.931 98 K CB -0.293 32.217 32.500 0.016 0.000 0.714 98 K HN 0.404 nan 8.250 nan 0.000 0.440 99 S N 1.105 116.814 115.700 0.014 0.000 2.447 99 S HA -0.108 4.361 4.470 -0.001 0.000 0.233 99 S C 1.446 176.053 174.600 0.011 0.000 1.006 99 S CA 0.975 59.183 58.200 0.013 0.000 0.957 99 S CB -0.101 63.107 63.200 0.013 0.000 0.773 99 S HN 0.201 nan 8.310 nan 0.000 0.507 100 K N 0.769 121.176 120.400 0.011 0.000 2.417 100 K HA 0.316 4.636 4.320 -0.001 0.000 0.196 100 K C 1.102 177.710 176.600 0.012 0.000 1.023 100 K CA 0.317 56.611 56.287 0.011 0.000 1.122 100 K CB -0.069 32.438 32.500 0.012 0.000 0.850 100 K HN 0.518 nan 8.250 nan 0.000 0.521 101 G N 1.055 109.863 108.800 0.013 0.000 2.143 101 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.249 101 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.249 101 G C 0.305 175.214 174.900 0.015 0.000 0.981 101 G CA -0.138 44.969 45.100 0.012 0.000 0.665 101 G HN 0.477 nan 8.290 nan 0.000 0.528 102 G N -0.877 107.937 108.800 0.023 0.000 2.420 102 G HA2 0.641 4.600 3.960 -0.001 0.000 0.284 102 G HA3 0.641 4.600 3.960 -0.001 0.000 0.284 102 G C 0.124 175.059 174.900 0.057 0.000 1.177 102 G CA 0.041 45.163 45.100 0.036 0.000 0.841 102 G HN 0.886 nan 8.290 nan 0.000 0.527 103 V N 1.532 121.502 119.914 0.094 0.000 2.607 103 V HA 0.221 4.340 4.120 -0.001 0.000 0.289 103 V C 0.410 176.659 176.094 0.258 0.000 1.053 103 V CA -0.600 61.800 62.300 0.167 0.000 0.996 103 V CB 1.517 33.447 31.823 0.178 0.000 0.995 103 V HN 0.473 nan 8.190 nan 0.000 0.476 104 V N 3.801 123.791 119.914 0.127 0.000 2.432 104 V HA 0.660 4.779 4.120 -0.001 0.000 0.275 104 V C 0.791 176.656 176.094 -0.382 0.000 1.043 104 V CA 0.028 62.293 62.300 -0.057 0.000 0.925 104 V CB 1.147 32.914 31.823 -0.094 0.000 0.985 104 V HN 1.020 nan 8.190 nan 0.000 0.466 105 G N 3.542 111.809 108.800 -0.888 0.000 2.454 105 G HA2 0.719 4.678 3.960 -0.001 0.000 0.329 105 G HA3 0.719 4.678 3.960 -0.001 0.000 0.329 105 G C -1.521 172.922 174.900 -0.762 0.000 1.177 105 G CA -0.548 43.585 45.100 -1.613 0.000 0.951 105 G HN 0.559 nan 8.290 nan 0.000 0.485 106 I N -0.125 120.072 120.570 -0.622 0.000 2.499 106 I HA 0.436 4.605 4.170 -0.001 0.000 0.288 106 I C -0.115 175.823 176.117 -0.299 0.000 1.048 106 I CA -1.289 59.715 61.300 -0.492 0.000 1.062 106 I CB 1.970 39.512 38.000 -0.764 0.000 1.238 106 I HN 0.414 nan 8.210 nan 0.000 0.426 107 K N 5.897 126.177 120.400 -0.201 0.000 2.383 107 K HA 0.318 4.637 4.320 -0.001 0.000 0.286 107 K C 0.596 177.152 176.600 -0.073 0.000 1.051 107 K CA 0.088 56.332 56.287 -0.073 0.000 0.974 107 K CB 0.672 33.186 32.500 0.023 0.000 0.968 107 K HN 0.590 nan 8.250 nan 0.000 0.475 108 V N 0.254 120.183 119.914 0.026 0.000 3.635 108 V HA 0.089 4.208 4.120 -0.001 0.000 0.266 108 V C 0.199 176.328 176.094 0.059 0.000 1.316 108 V CA 0.189 62.574 62.300 0.141 0.000 1.060 108 V CB -0.606 31.421 31.823 0.339 0.000 0.820 108 V HN 0.853 nan 8.190 nan 0.000 0.447 109 D N 0.880 121.157 120.400 -0.204 0.000 2.361 109 D HA 0.158 4.797 4.640 -0.001 0.000 0.239 109 D C 0.285 176.362 176.300 -0.372 0.000 1.200 109 D CA -0.182 53.404 54.000 -0.691 0.000 0.915 109 D CB 0.631 40.630 40.800 -1.335 0.000 1.170 109 D HN 0.260 nan 8.370 nan 0.000 0.444 110 K N 0.643 120.811 120.400 -0.386 0.000 2.726 110 K HA 0.410 4.729 4.320 -0.001 0.000 0.209 110 K C 0.126 176.626 176.600 -0.167 0.000 1.082 110 K CA -0.261 55.922 56.287 -0.174 0.000 1.081 110 K CB 0.583 33.031 32.500 -0.087 0.000 0.830 110 K HN 0.737 nan 8.250 nan 0.000 0.470 111 G N 0.776 109.432 108.800 -0.240 0.000 2.756 111 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.678 111 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.678 111 G C -0.287 174.509 174.900 -0.173 0.000 1.349 111 G CA -0.566 44.429 45.100 -0.175 0.000 0.847 111 G HN 0.207 nan 8.290 nan 0.000 0.548 112 V N -1.639 118.205 119.914 -0.117 0.000 2.834 112 V HA 0.835 4.955 4.120 -0.001 0.000 0.301 112 V C 1.006 177.073 176.094 -0.044 0.000 1.066 112 V CA 0.164 62.419 62.300 -0.077 0.000 1.052 112 V CB 1.124 32.914 31.823 -0.054 0.000 1.021 112 V HN 2.239 nan 8.190 nan 0.000 0.480 113 V N 0.303 120.205 119.914 -0.021 0.000 2.925 113 V HA 0.737 4.856 4.120 -0.001 0.000 0.311 113 V C -2.716 173.381 176.094 0.005 0.000 1.104 113 V CA -2.340 59.957 62.300 -0.005 0.000 0.954 113 V CB 1.715 33.540 31.823 0.003 0.000 1.022 113 V HN 0.859 nan 8.190 nan 0.000 0.427 114 P HA 0.288 nan 4.420 nan 0.000 0.271 114 P C -0.672 176.638 177.300 0.016 0.000 1.216 114 P CA -0.026 63.081 63.100 0.011 0.000 0.776 114 P CB 0.906 32.612 31.700 0.009 0.000 0.881 115 L N 2.493 123.727 121.223 0.018 0.000 2.261 115 L HA 0.367 4.706 4.340 -0.001 0.000 0.289 115 L C 1.013 177.895 176.870 0.019 0.000 1.059 115 L CA -0.764 54.089 54.840 0.021 0.000 0.816 115 L CB 0.735 42.808 42.059 0.023 0.000 1.191 115 L HN 0.424 nan 8.230 nan 0.000 0.431 116 A N 2.716 125.547 122.820 0.018 0.000 2.483 116 A HA 0.443 4.762 4.320 -0.001 0.000 0.238 116 A C 1.273 178.866 177.584 0.016 0.000 1.070 116 A CA 0.596 52.642 52.037 0.016 0.000 0.770 116 A CB 0.107 19.115 19.000 0.014 0.000 1.008 116 A HN 1.119 nan 8.150 nan 0.000 0.497 117 G N 0.946 109.755 108.800 0.015 0.000 2.148 117 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.254 117 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.254 117 G C 0.462 175.372 174.900 0.017 0.000 0.981 117 G CA 1.336 46.444 45.100 0.014 0.000 0.670 117 G HN 2.222 nan 8.290 nan 0.000 0.528 118 T N -2.765 111.803 114.554 0.023 0.000 2.949 118 T HA 0.559 4.908 4.350 -0.001 0.000 0.287 118 T C 0.187 174.910 174.700 0.039 0.000 1.034 118 T CA -0.189 61.930 62.100 0.031 0.000 1.018 118 T CB 1.857 70.743 68.868 0.030 0.000 1.135 118 T HN 0.225 nan 8.240 nan 0.000 0.532 119 N N 0.293 119.025 118.700 0.055 0.000 3.124 119 N HA 0.251 4.990 4.740 -0.001 0.000 0.284 119 N C 1.173 176.706 175.510 0.038 0.000 1.209 119 N CA 0.446 53.530 53.050 0.057 0.000 1.149 119 N CB -0.793 37.748 38.487 0.091 0.000 1.434 119 N HN 1.172 nan 8.380 nan 0.000 0.529 120 G N 1.691 110.509 108.800 0.029 0.000 2.179 120 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.257 120 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.257 120 G C -0.189 174.722 174.900 0.019 0.000 1.010 120 G CA 0.198 45.311 45.100 0.021 0.000 0.736 120 G HN 0.642 nan 8.290 nan 0.000 0.513 121 E N 0.205 120.418 120.200 0.022 0.000 2.349 121 E HA 0.568 4.917 4.350 -0.001 0.000 0.262 121 E C 0.738 177.348 176.600 0.017 0.000 1.088 121 E CA 0.209 56.621 56.400 0.020 0.000 0.899 121 E CB 0.890 30.604 29.700 0.023 0.000 1.044 121 E HN 0.432 nan 8.360 nan 0.000 0.420 122 T N -1.658 112.905 114.554 0.015 0.000 2.924 122 T HA 0.492 4.842 4.350 -0.001 0.000 0.291 122 T C -0.067 174.647 174.700 0.024 0.000 1.045 122 T CA -0.816 61.293 62.100 0.014 0.000 1.015 122 T CB 1.979 70.849 68.868 0.003 0.000 1.103 122 T HN 0.359 nan 8.240 nan 0.000 0.496 123 T N -0.185 114.388 114.554 0.031 0.000 2.804 123 T HA 0.689 5.038 4.350 -0.001 0.000 0.272 123 T C -0.759 173.967 174.700 0.044 0.000 0.986 123 T CA -0.459 61.674 62.100 0.054 0.000 0.999 123 T CB 1.358 70.269 68.868 0.071 0.000 1.307 123 T HN 0.830 nan 8.240 nan 0.000 0.586 124 T N 1.944 116.557 114.554 0.098 0.000 2.841 124 T HA 0.519 4.868 4.350 -0.001 0.000 0.283 124 T C -0.597 174.176 174.700 0.122 0.000 1.000 124 T CA -0.714 61.391 62.100 0.009 0.000 0.977 124 T CB 1.482 70.273 68.868 -0.127 0.000 0.979 124 T HN 0.698 nan 8.240 nan 0.000 0.446 125 Q N 1.038 120.815 119.800 -0.040 0.000 2.195 125 Q HA 0.752 5.091 4.340 -0.001 0.000 0.250 125 Q C 0.511 176.458 176.000 -0.089 0.000 0.988 125 Q CA -0.928 54.909 55.803 0.056 0.000 0.911 125 Q CB 1.357 30.111 28.738 0.027 0.000 1.258 125 Q HN 0.853 nan 8.270 nan 0.000 0.475 126 G N -0.156 108.748 108.800 0.173 0.000 2.321 126 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.174 126 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.174 126 G C 0.375 175.552 174.900 0.462 0.000 1.008 126 G CA 0.022 45.238 45.100 0.193 0.000 0.739 126 G HN 0.500 nan 8.290 nan 0.000 0.502 127 L N 0.723 122.211 121.223 0.441 0.000 2.291 127 L HA 0.177 4.516 4.340 -0.001 0.000 0.214 127 L C 0.408 177.378 176.870 0.167 0.000 1.120 127 L CA 0.371 55.371 54.840 0.266 0.000 0.799 127 L CB -0.239 41.911 42.059 0.152 0.000 0.925 127 L HN 0.070 nan 8.230 nan 0.000 0.446 128 D N 1.246 121.730 120.400 0.139 0.000 2.401 128 D HA 0.226 4.866 4.640 -0.001 0.000 0.254 128 D C 1.235 177.579 176.300 0.073 0.000 1.192 128 D CA 0.965 55.017 54.000 0.086 0.000 0.885 128 D CB 0.968 41.807 40.800 0.065 0.000 1.147 128 D HN 0.255 nan 8.370 nan 0.000 0.478 129 G N 2.069 110.902 108.800 0.055 0.000 2.168 129 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.257 129 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.257 129 G C 1.000 175.931 174.900 0.051 0.000 0.997 129 G CA 0.530 45.652 45.100 0.037 0.000 0.708 129 G HN 0.510 nan 8.290 nan 0.000 0.520 130 L N 0.999 122.277 121.223 0.091 0.000 2.083 130 L HA 0.089 4.428 4.340 -0.001 0.000 0.209 130 L C 2.729 179.655 176.870 0.094 0.000 1.083 130 L CA 3.014 57.934 54.840 0.132 0.000 0.752 130 L CB -0.821 41.356 42.059 0.197 0.000 0.899 130 L HN 0.370 nan 8.230 nan 0.000 0.433 131 S N -0.698 115.039 115.700 0.060 0.000 2.359 131 S HA -0.246 4.224 4.470 -0.001 0.000 0.223 131 S C 1.866 176.480 174.600 0.023 0.000 1.039 131 S CA 1.777 60.001 58.200 0.039 0.000 1.042 131 S CB -0.210 63.006 63.200 0.026 0.000 0.915 131 S HN 0.617 nan 8.310 nan 0.000 0.439 132 E N 0.668 120.871 120.200 0.006 0.000 2.106 132 E HA -0.008 4.342 4.350 -0.001 0.000 0.192 132 E C 2.380 178.943 176.600 -0.062 0.000 0.984 132 E CA 0.885 57.272 56.400 -0.021 0.000 0.806 132 E CB -0.135 29.550 29.700 -0.024 0.000 0.750 132 E HN 0.444 nan 8.360 nan 0.000 0.458 133 R N -0.195 120.260 120.500 -0.075 0.000 2.073 133 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 133 R C 2.401 178.582 176.300 -0.198 0.000 1.134 133 R CA 1.467 57.435 56.100 -0.218 0.000 0.952 133 R CB -0.743 29.488 30.300 -0.115 0.000 0.850 133 R HN 0.258 nan 8.270 nan 0.000 0.433 134 C N 0.221 119.556 119.300 0.058 0.000 2.413 134 C HA -0.138 4.322 4.460 -0.001 0.000 0.276 134 C C 2.976 178.024 174.990 0.097 0.000 1.236 134 C CA 0.910 60.025 59.018 0.161 0.000 1.735 134 C CB -1.052 26.770 27.740 0.136 0.000 2.031 134 C HN 0.624 nan 8.230 nan 0.000 0.474 135 A N -0.322 122.519 122.820 0.035 0.000 1.908 135 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 135 A C 2.052 179.647 177.584 0.019 0.000 1.181 135 A CA 2.280 54.332 52.037 0.025 0.000 0.627 135 A CB -0.669 18.336 19.000 0.008 0.000 0.818 135 A HN 0.614 nan 8.150 nan 0.000 0.445 136 Q N -1.370 118.410 119.800 -0.034 0.000 2.046 136 Q HA -0.139 4.201 4.340 -0.001 0.000 0.200 136 Q C 1.759 177.787 176.000 0.046 0.000 0.975 136 Q CA 1.858 57.637 55.803 -0.040 0.000 0.836 136 Q CB -0.538 28.120 28.738 -0.134 0.000 0.896 136 Q HN 0.679 nan 8.270 nan 0.000 0.428 137 Y N 0.459 120.800 120.300 0.068 0.000 2.181 137 Y HA -0.159 4.390 4.550 -0.001 0.000 0.288 137 Y C 2.223 178.123 175.900 -0.001 0.000 1.146 137 Y CA 1.516 59.635 58.100 0.031 0.000 1.164 137 Y CB -0.698 37.773 38.460 0.018 0.000 0.982 137 Y HN 0.121 nan 8.280 nan 0.000 0.515 138 K N 0.930 121.434 120.400 0.174 0.000 2.020 138 K HA -0.212 4.107 4.320 -0.001 0.000 0.212 138 K C 1.882 178.524 176.600 0.070 0.000 1.050 138 K CA 1.937 58.282 56.287 0.096 0.000 0.929 138 K CB -0.239 32.307 32.500 0.077 0.000 0.714 138 K HN 0.176 nan 8.250 nan 0.000 0.443 139 K N -0.005 120.436 120.400 0.068 0.000 2.152 139 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 139 K C 0.899 177.534 176.600 0.059 0.000 1.048 139 K CA 1.482 57.801 56.287 0.054 0.000 0.933 139 K CB -0.063 32.465 32.500 0.047 0.000 0.721 139 K HN 0.268 nan 8.250 nan 0.000 0.447 140 D N -1.003 119.445 120.400 0.081 0.000 2.328 140 D HA 0.063 4.702 4.640 -0.001 0.000 0.221 140 D C 0.950 177.239 176.300 -0.019 0.000 1.072 140 D CA 0.609 54.644 54.000 0.059 0.000 0.850 140 D CB 0.935 41.815 40.800 0.134 0.000 0.922 140 D HN 0.418 nan 8.370 nan 0.000 0.516 141 G N 0.111 108.910 108.800 -0.001 0.000 2.184 141 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.206 141 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.206 141 G C 0.497 175.374 174.900 -0.038 0.000 0.995 141 G CA -0.056 45.031 45.100 -0.022 0.000 0.651 141 G HN 0.544 nan 8.290 nan 0.000 0.511 142 A N 0.305 123.095 122.820 -0.049 0.000 2.363 142 A HA 0.630 4.949 4.320 -0.001 0.000 0.270 142 A C 0.720 178.293 177.584 -0.018 0.000 1.121 142 A CA 0.553 52.532 52.037 -0.097 0.000 0.800 142 A CB 0.450 19.343 19.000 -0.178 0.000 1.052 142 A HN 0.132 nan 8.150 nan 0.000 0.493 143 D N 0.485 120.894 120.400 0.015 0.000 2.474 143 D HA 0.204 4.843 4.640 -0.001 0.000 0.213 143 D C -0.344 176.082 176.300 0.209 0.000 1.120 143 D CA 0.757 54.824 54.000 0.113 0.000 0.836 143 D CB 0.392 41.275 40.800 0.138 0.000 1.019 143 D HN 0.559 nan 8.370 nan 0.000 0.507 144 F N 0.201 120.156 119.950 0.007 0.000 2.643 144 F HA 0.797 5.323 4.527 -0.001 0.000 0.314 144 F C -1.416 174.404 175.800 0.034 0.000 1.096 144 F CA -1.468 56.542 58.000 0.017 0.000 0.953 144 F CB 1.312 40.314 39.000 0.004 0.000 1.345 144 F HN -0.188 nan 8.300 nan 0.000 0.468 145 A N 1.937 124.886 122.820 0.216 0.000 2.485 145 A HA 0.803 5.122 4.320 -0.001 0.000 0.292 145 A C -1.623 176.165 177.584 0.341 0.000 1.147 145 A CA -1.016 51.119 52.037 0.164 0.000 0.750 145 A CB 2.004 21.171 19.000 0.277 0.000 1.331 145 A HN 1.022 nan 8.150 nan 0.000 0.419 146 K N 0.607 121.154 120.400 0.244 0.000 2.378 146 K HA 0.498 4.817 4.320 -0.001 0.000 0.252 146 K C -1.903 174.732 176.600 0.059 0.000 0.931 146 K CA -0.442 55.964 56.287 0.199 0.000 0.794 146 K CB 1.724 34.297 32.500 0.122 0.000 1.181 146 K HN 0.758 nan 8.250 nan 0.000 0.425 147 W N 6.130 127.188 121.300 -0.404 0.000 2.830 147 W HA 0.372 5.032 4.660 -0.001 0.000 0.335 147 W C -1.665 174.658 176.519 -0.326 0.000 1.043 147 W CA -0.701 56.275 57.345 -0.616 0.000 1.239 147 W CB 1.491 29.997 29.460 -1.590 0.000 1.378 147 W HN 0.719 nan 8.180 nan 0.000 0.456 148 R N 5.444 125.789 120.500 -0.257 0.000 2.229 148 R HA 0.550 4.889 4.340 -0.001 0.000 0.332 148 R C -1.106 175.125 176.300 -0.116 0.000 0.989 148 R CA -0.040 55.993 56.100 -0.113 0.000 0.842 148 R CB 0.631 30.867 30.300 -0.107 0.000 1.119 148 R HN 0.429 nan 8.270 nan 0.000 0.456 149 C N 4.110 123.433 119.300 0.039 0.000 2.358 149 C HA 0.558 5.018 4.460 -0.001 0.000 0.342 149 C C -0.316 174.684 174.990 0.016 0.000 1.234 149 C CA -0.580 58.469 59.018 0.051 0.000 1.969 149 C CB 1.346 29.155 27.740 0.115 0.000 2.346 149 C HN 0.557 nan 8.230 nan 0.000 0.525 150 V N 4.693 124.611 119.914 0.007 0.000 2.487 150 V HA 0.561 4.681 4.120 -0.001 0.000 0.298 150 V C -0.349 175.748 176.094 0.006 0.000 1.028 150 V CA -0.285 62.017 62.300 0.003 0.000 0.860 150 V CB 1.320 33.139 31.823 -0.006 0.000 0.991 150 V HN 0.686 nan 8.190 nan 0.000 0.427 151 L N 4.889 126.114 121.223 0.003 0.000 2.341 151 L HA 0.736 5.076 4.340 -0.001 0.000 0.267 151 L C -0.377 176.488 176.870 -0.009 0.000 1.009 151 L CA -0.755 54.084 54.840 -0.002 0.000 0.819 151 L CB 2.284 44.339 42.059 -0.007 0.000 1.323 151 L HN 0.731 nan 8.230 nan 0.000 0.425 152 K N 1.436 121.829 120.400 -0.013 0.000 2.378 152 K HA 0.696 5.016 4.320 -0.001 0.000 0.252 152 K C -1.206 175.365 176.600 -0.049 0.000 0.931 152 K CA -0.619 55.655 56.287 -0.021 0.000 0.794 152 K CB 2.156 34.656 32.500 -0.002 0.000 1.181 152 K HN 0.390 nan 8.250 nan 0.000 0.425 153 I N 2.588 123.096 120.570 -0.104 0.000 2.352 153 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 153 I C 0.406 176.473 176.117 -0.082 0.000 1.036 153 I CA 0.022 61.215 61.300 -0.178 0.000 1.336 153 I CB 1.165 38.844 38.000 -0.534 0.000 1.407 153 I HN 0.974 nan 8.210 nan 0.000 0.497 154 G N 3.898 112.663 108.800 -0.059 0.000 2.706 154 G HA2 0.218 4.177 3.960 -0.001 0.000 0.307 154 G HA3 0.218 4.177 3.960 -0.001 0.000 0.307 154 G C 0.016 174.870 174.900 -0.077 0.000 1.307 154 G CA -0.213 44.859 45.100 -0.045 0.000 0.790 154 G HN 0.415 nan 8.290 nan 0.000 0.503 155 E N -0.619 119.484 120.200 -0.161 0.000 2.077 155 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 155 E C 1.414 177.858 176.600 -0.259 0.000 0.989 155 E CA 1.646 57.875 56.400 -0.284 0.000 0.800 155 E CB -0.003 29.403 29.700 -0.491 0.000 0.746 155 E HN 0.452 nan 8.360 nan 0.000 0.452 156 H N -1.429 117.646 119.070 0.009 0.000 2.592 156 H HA 0.285 4.841 4.556 -0.001 0.000 0.279 156 H C -0.122 175.212 175.328 0.010 0.000 1.089 156 H CA 0.712 56.766 56.048 0.010 0.000 1.150 156 H CB -0.015 29.753 29.762 0.011 0.000 1.575 156 H HN 0.127 nan 8.280 nan 0.000 0.547 157 T N -1.019 113.576 114.554 0.068 0.000 2.907 157 T HA 0.427 4.776 4.350 -0.001 0.000 0.292 157 T C -3.130 171.577 174.700 0.012 0.000 1.043 157 T CA -2.361 59.763 62.100 0.041 0.000 1.003 157 T CB 3.251 72.134 68.868 0.026 0.000 1.084 157 T HN -0.190 nan 8.240 nan 0.000 0.483 158 P HA 0.207 nan 4.420 nan 0.000 0.271 158 P C 0.267 177.588 177.300 0.035 0.000 1.220 158 P CA -0.152 62.959 63.100 0.018 0.000 0.768 158 P CB 0.612 32.314 31.700 0.003 0.000 0.848 159 S N 2.245 117.968 115.700 0.039 0.000 2.600 159 S HA 0.341 4.810 4.470 -0.001 0.000 0.265 159 S C 1.657 176.275 174.600 0.029 0.000 1.325 159 S CA -0.033 58.192 58.200 0.042 0.000 1.002 159 S CB 0.546 63.770 63.200 0.040 0.000 0.921 159 S HN 0.499 nan 8.310 nan 0.000 0.554 160 A N 1.141 123.977 122.820 0.027 0.000 1.917 160 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 160 A C 2.065 179.659 177.584 0.016 0.000 1.182 160 A CA 1.861 53.910 52.037 0.020 0.000 0.633 160 A CB -1.157 17.854 19.000 0.019 0.000 0.819 160 A HN 0.977 nan 8.150 nan 0.000 0.448 161 L N -0.299 120.935 121.223 0.018 0.000 1.989 161 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 161 L C 2.720 179.601 176.870 0.018 0.000 1.071 161 L CA 2.452 57.302 54.840 0.018 0.000 0.749 161 L CB -0.896 41.174 42.059 0.018 0.000 0.890 161 L HN 0.356 nan 8.230 nan 0.000 0.431 162 A N -0.375 122.456 122.820 0.020 0.000 1.902 162 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 162 A C 2.269 179.861 177.584 0.013 0.000 1.181 162 A CA 2.107 54.156 52.037 0.019 0.000 0.623 162 A CB -0.892 18.120 19.000 0.020 0.000 0.818 162 A HN 0.543 nan 8.150 nan 0.000 0.443 163 I N -1.040 119.535 120.570 0.008 0.000 2.142 163 I HA -0.307 3.863 4.170 -0.001 0.000 0.240 163 I C 2.761 178.874 176.117 -0.006 0.000 1.078 163 I CA 1.967 63.266 61.300 -0.003 0.000 1.343 163 I CB -0.362 37.635 38.000 -0.005 0.000 1.046 163 I HN 0.465 nan 8.210 nan 0.000 0.405 164 M N 0.645 120.245 119.600 0.000 0.000 2.065 164 M HA -0.277 4.202 4.480 -0.001 0.000 0.259 164 M C 2.287 178.588 176.300 0.002 0.000 1.069 164 M CA 2.163 57.464 55.300 0.002 0.000 1.110 164 M CB -0.191 32.415 32.600 0.010 0.000 1.328 164 M HN 0.130 nan 8.290 nan 0.000 0.405 165 E N 0.761 120.968 120.200 0.011 0.000 2.072 165 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 165 E C 1.519 178.129 176.600 0.017 0.000 0.985 165 E CA 1.850 58.261 56.400 0.019 0.000 0.801 165 E CB -0.460 29.257 29.700 0.029 0.000 0.750 165 E HN 0.570 nan 8.360 nan 0.000 0.452 166 N N 0.144 118.855 118.700 0.019 0.000 2.188 166 N HA -0.112 4.628 4.740 -0.001 0.000 0.184 166 N C 1.674 177.173 175.510 -0.018 0.000 1.018 166 N CA 1.294 54.361 53.050 0.029 0.000 0.858 166 N CB -0.208 38.299 38.487 0.034 0.000 0.989 166 N HN 0.290 nan 8.380 nan 0.000 0.426 167 A N 1.373 124.165 122.820 -0.047 0.000 1.933 167 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 167 A C 2.105 179.603 177.584 -0.143 0.000 1.175 167 A CA 1.577 53.556 52.037 -0.097 0.000 0.628 167 A CB -0.707 18.242 19.000 -0.085 0.000 0.814 167 A HN 0.314 nan 8.150 nan 0.000 0.444 168 N N -0.547 118.090 118.700 -0.105 0.000 2.142 168 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 168 N C 1.511 176.876 175.510 -0.243 0.000 1.023 168 N CA 1.497 54.460 53.050 -0.144 0.000 0.852 168 N CB -0.246 38.235 38.487 -0.011 0.000 0.998 168 N HN 0.125 nan 8.380 nan 0.000 0.424 169 V N 0.370 120.194 119.914 -0.149 0.000 2.427 169 V HA -0.081 4.038 4.120 -0.001 0.000 0.248 169 V C 2.066 177.904 176.094 -0.427 0.000 1.051 169 V CA 1.160 63.346 62.300 -0.190 0.000 1.048 169 V CB -0.345 31.494 31.823 0.026 0.000 0.666 169 V HN 0.350 nan 8.190 nan 0.000 0.456 170 L N -0.128 120.900 121.223 -0.326 0.000 2.046 170 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 170 L C 2.705 179.410 176.870 -0.276 0.000 1.077 170 L CA 1.755 56.411 54.840 -0.307 0.000 0.747 170 L CB -0.743 41.224 42.059 -0.153 0.000 0.896 170 L HN 0.411 nan 8.230 nan 0.000 0.432 171 A N -0.517 122.071 122.820 -0.387 0.000 1.898 171 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 171 A C 2.362 179.644 177.584 -0.502 0.000 1.181 171 A CA 1.105 52.844 52.037 -0.497 0.000 0.620 171 A CB -0.367 18.161 19.000 -0.786 0.000 0.819 171 A HN 0.223 nan 8.150 nan 0.000 0.442 172 R N -1.194 118.997 120.500 -0.514 0.000 2.083 172 R HA -0.187 4.152 4.340 -0.001 0.000 0.237 172 R C 2.119 178.267 176.300 -0.253 0.000 1.137 172 R CA 1.956 57.893 56.100 -0.272 0.000 0.951 172 R CB -1.228 28.955 30.300 -0.196 0.000 0.851 172 R HN 0.809 nan 8.270 nan 0.000 0.434 173 Y N 0.841 120.818 120.300 -0.538 0.000 2.145 173 Y HA -0.132 4.418 4.550 -0.001 0.000 0.286 173 Y C 2.192 177.933 175.900 -0.265 0.000 1.145 173 Y CA 1.420 59.193 58.100 -0.545 0.000 1.148 173 Y CB -0.582 37.196 38.460 -1.137 0.000 0.981 173 Y HN 0.037 nan 8.280 nan 0.000 0.507 174 A N -0.259 122.129 122.820 -0.721 0.000 1.933 174 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 174 A C 2.527 179.915 177.584 -0.327 0.000 1.175 174 A CA 1.989 53.653 52.037 -0.621 0.000 0.628 174 A CB -1.474 17.331 19.000 -0.325 0.000 0.814 174 A HN 0.574 nan 8.150 nan 0.000 0.444 175 S N -0.515 115.060 115.700 -0.208 0.000 2.368 175 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 175 S C 1.885 176.440 174.600 -0.075 0.000 1.030 175 S CA 1.481 59.634 58.200 -0.077 0.000 0.999 175 S CB -0.485 62.713 63.200 -0.003 0.000 0.844 175 S HN 0.494 nan 8.310 nan 0.000 0.459 176 I N 0.748 121.253 120.570 -0.108 0.000 2.252 176 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 176 I C 2.558 178.639 176.117 -0.060 0.000 1.102 176 I CA 0.718 61.983 61.300 -0.057 0.000 1.385 176 I CB -0.510 37.474 38.000 -0.026 0.000 1.064 176 I HN 0.403 nan 8.210 nan 0.000 0.414 177 C N 0.463 119.677 119.300 -0.143 0.000 2.393 177 C HA -0.209 4.250 4.460 -0.001 0.000 0.276 177 C C 2.835 177.794 174.990 -0.051 0.000 1.215 177 C CA 1.020 59.972 59.018 -0.110 0.000 1.743 177 C CB -1.159 26.427 27.740 -0.256 0.000 2.044 177 C HN 0.518 nan 8.230 nan 0.000 0.464 178 Q N -0.227 119.536 119.800 -0.061 0.000 2.224 178 Q HA -0.174 4.166 4.340 -0.001 0.000 0.203 178 Q C 2.223 178.227 176.000 0.005 0.000 0.970 178 Q CA 0.932 56.733 55.803 -0.003 0.000 0.865 178 Q CB -0.242 28.512 28.738 0.027 0.000 0.922 178 Q HN 0.679 nan 8.270 nan 0.000 0.445 179 Q N 0.231 120.030 119.800 -0.002 0.000 2.364 179 Q HA -0.064 4.275 4.340 -0.001 0.000 0.207 179 Q C 0.347 176.353 176.000 0.010 0.000 0.970 179 Q CA 0.990 56.795 55.803 0.004 0.000 0.888 179 Q CB 0.055 28.796 28.738 0.005 0.000 0.951 179 Q HN 0.424 nan 8.270 nan 0.000 0.469 180 N N -1.248 117.461 118.700 0.016 0.000 2.235 180 N HA 0.218 4.958 4.740 -0.001 0.000 0.231 180 N C 0.309 175.842 175.510 0.037 0.000 1.177 180 N CA 0.444 53.511 53.050 0.028 0.000 0.874 180 N CB 1.386 39.896 38.487 0.039 0.000 1.097 180 N HN 0.205 nan 8.380 nan 0.000 0.518 181 G N 0.808 109.629 108.800 0.034 0.000 2.160 181 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.251 181 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.251 181 G C -0.231 174.706 174.900 0.061 0.000 1.008 181 G CA -0.100 45.026 45.100 0.044 0.000 0.724 181 G HN 0.235 nan 8.290 nan 0.000 0.514 182 I N 0.967 121.573 120.570 0.060 0.000 2.354 182 I HA 0.298 4.468 4.170 -0.001 0.000 0.292 182 I C 0.846 177.007 176.117 0.075 0.000 0.989 182 I CA -0.893 60.455 61.300 0.079 0.000 1.188 182 I CB 1.658 39.706 38.000 0.079 0.000 1.342 182 I HN -0.150 nan 8.210 nan 0.000 0.457 183 V N 9.462 129.449 119.914 0.121 0.000 2.446 183 V HA 0.104 4.223 4.120 -0.001 0.000 0.276 183 V C -1.882 174.280 176.094 0.113 0.000 1.030 183 V CA -1.051 61.311 62.300 0.104 0.000 1.033 183 V CB 0.498 32.378 31.823 0.094 0.000 0.993 183 V HN 0.557 nan 8.190 nan 0.000 0.477 184 P HA 0.308 nan 4.420 nan 0.000 0.282 184 P C -0.430 176.950 177.300 0.133 0.000 1.262 184 P CA -0.168 62.927 63.100 -0.007 0.000 0.773 184 P CB 0.773 32.241 31.700 -0.386 0.000 0.879 185 I N 3.658 124.403 120.570 0.292 0.000 2.352 185 I HA 0.143 4.313 4.170 -0.001 0.000 0.290 185 I C 0.421 176.707 176.117 0.282 0.000 1.036 185 I CA -0.796 60.631 61.300 0.213 0.000 1.336 185 I CB 1.147 39.262 38.000 0.193 0.000 1.407 185 I HN 0.015 nan 8.210 nan 0.000 0.497 186 V N 6.749 126.755 119.914 0.153 0.000 2.348 186 V HA 0.145 4.264 4.120 -0.001 0.000 0.270 186 V C 0.344 176.466 176.094 0.048 0.000 1.037 186 V CA -0.325 62.046 62.300 0.118 0.000 0.872 186 V CB 1.012 32.831 31.823 -0.007 0.000 1.002 186 V HN 0.729 nan 8.190 nan 0.000 0.464 187 E N 8.099 128.340 120.200 0.069 0.000 2.256 187 E HA 0.357 4.706 4.350 -0.001 0.000 0.243 187 E C -2.617 174.005 176.600 0.037 0.000 0.925 187 E CA -1.965 54.461 56.400 0.044 0.000 0.748 187 E CB 1.576 31.309 29.700 0.056 0.000 1.206 187 E HN 0.443 nan 8.360 nan 0.000 0.428 188 P HA 0.166 nan 4.420 nan 0.000 0.245 188 P C -0.889 176.417 177.300 0.010 0.000 1.740 188 P CA -0.275 62.826 63.100 0.002 0.000 1.125 188 P CB 0.375 32.056 31.700 -0.033 0.000 1.747 189 E N 3.870 124.081 120.200 0.020 0.000 2.180 189 E HA 0.217 4.566 4.350 -0.001 0.000 0.283 189 E C -0.570 176.039 176.600 0.015 0.000 1.061 189 E CA -0.553 55.862 56.400 0.025 0.000 0.861 189 E CB 0.292 30.010 29.700 0.029 0.000 1.056 189 E HN 0.379 nan 8.360 nan 0.000 0.407 190 I N 6.436 127.014 120.570 0.015 0.000 2.297 190 I HA 0.133 4.302 4.170 -0.001 0.000 0.291 190 I C 0.199 176.317 176.117 0.003 0.000 1.033 190 I CA -0.566 60.733 61.300 -0.002 0.000 1.253 190 I CB 0.717 38.709 38.000 -0.013 0.000 1.396 190 I HN 0.455 nan 8.210 nan 0.000 0.476 191 L N 8.825 130.049 121.223 0.001 0.000 2.490 191 L HA 0.095 4.434 4.340 -0.001 0.000 0.274 191 L C -1.071 175.800 176.870 0.002 0.000 1.201 191 L CA -1.040 53.805 54.840 0.008 0.000 0.869 191 L CB 0.260 42.330 42.059 0.018 0.000 1.123 191 L HN 0.463 nan 8.230 nan 0.000 0.484 192 P HA 0.014 nan 4.420 nan 0.000 0.245 192 P C -0.389 176.789 177.300 -0.203 0.000 1.212 192 P CA -0.062 62.915 63.100 -0.204 0.000 0.774 192 P CB 0.029 31.394 31.700 -0.558 0.000 0.999 193 D N 0.974 121.365 120.400 -0.016 0.000 2.458 193 D HA 0.399 5.038 4.640 -0.001 0.000 0.243 193 D C 1.401 177.777 176.300 0.127 0.000 1.146 193 D CA 1.369 55.408 54.000 0.065 0.000 0.877 193 D CB 0.071 40.918 40.800 0.079 0.000 1.176 193 D HN 0.238 nan 8.370 nan 0.000 0.461 194 G N 2.119 110.963 108.800 0.073 0.000 2.408 194 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.682 194 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.682 194 G C -0.434 174.433 174.900 -0.056 0.000 1.303 194 G CA -0.190 44.958 45.100 0.081 0.000 0.966 194 G HN 0.508 nan 8.290 nan 0.000 0.560 195 D N -0.839 119.551 120.400 -0.015 0.000 2.402 195 D HA 0.095 4.734 4.640 -0.001 0.000 0.216 195 D C 1.007 177.263 176.300 -0.073 0.000 1.128 195 D CA 0.333 54.295 54.000 -0.063 0.000 0.833 195 D CB -0.658 40.136 40.800 -0.008 0.000 0.971 195 D HN 0.885 nan 8.370 nan 0.000 0.503 196 H N 0.237 119.310 119.070 0.006 0.000 2.771 196 H HA 0.261 4.816 4.556 -0.001 0.000 0.364 196 H C -0.055 175.286 175.328 0.023 0.000 1.133 196 H CA -0.156 55.896 56.048 0.007 0.000 1.423 196 H CB 0.685 30.443 29.762 -0.006 0.000 1.425 196 H HN 0.068 nan 8.280 nan 0.000 0.606 197 D N 1.656 122.128 120.400 0.120 0.000 2.506 197 D HA -0.019 4.620 4.640 -0.001 0.000 0.272 197 D C 1.377 177.711 176.300 0.057 0.000 1.214 197 D CA -0.870 53.196 54.000 0.110 0.000 1.067 197 D CB 0.804 41.708 40.800 0.174 0.000 1.117 197 D HN 0.448 nan 8.370 nan 0.000 0.578 198 L N -0.164 120.984 121.223 -0.126 0.000 2.046 198 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 198 L C 2.092 178.920 176.870 -0.071 0.000 1.077 198 L CA 1.888 56.549 54.840 -0.299 0.000 0.747 198 L CB -0.620 40.945 42.059 -0.823 0.000 0.896 198 L HN 0.418 nan 8.230 nan 0.000 0.432 199 K N -0.986 119.420 120.400 0.010 0.000 2.057 199 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 199 K C 2.281 178.931 176.600 0.082 0.000 1.049 199 K CA 1.565 57.884 56.287 0.053 0.000 0.931 199 K CB -0.164 32.373 32.500 0.062 0.000 0.714 199 K HN 0.188 nan 8.250 nan 0.000 0.440 200 R N 0.948 121.498 120.500 0.083 0.000 2.073 200 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 200 R C 2.387 178.738 176.300 0.086 0.000 1.134 200 R CA 1.733 57.884 56.100 0.084 0.000 0.952 200 R CB -0.993 29.359 30.300 0.086 0.000 0.850 200 R HN 0.311 nan 8.270 nan 0.000 0.433 201 C N 0.489 119.844 119.300 0.091 0.000 2.413 201 C HA -0.096 4.363 4.460 -0.001 0.000 0.276 201 C C 2.698 177.713 174.990 0.042 0.000 1.248 201 C CA 1.419 60.460 59.018 0.039 0.000 1.742 201 C CB -0.950 26.845 27.740 0.091 0.000 2.017 201 C HN 0.677 nan 8.230 nan 0.000 0.481 202 Q N -1.472 118.362 119.800 0.056 0.000 2.084 202 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 202 Q C 2.081 178.131 176.000 0.083 0.000 0.978 202 Q CA 2.195 58.033 55.803 0.058 0.000 0.844 202 Q CB -0.489 28.281 28.738 0.053 0.000 0.898 202 Q HN 0.875 nan 8.270 nan 0.000 0.426 203 Y N 0.271 120.570 120.300 -0.001 0.000 2.097 203 Y HA -0.270 4.280 4.550 -0.001 0.000 0.282 203 Y C 2.071 177.967 175.900 -0.007 0.000 1.152 203 Y CA 1.783 59.884 58.100 0.001 0.000 1.136 203 Y CB -0.320 38.141 38.460 0.002 0.000 0.975 203 Y HN -0.065 nan 8.280 nan 0.000 0.498 204 V N -0.474 119.504 119.914 0.106 0.000 2.295 204 V HA -0.346 3.773 4.120 -0.001 0.000 0.246 204 V C 2.258 178.322 176.094 -0.050 0.000 1.049 204 V CA 2.442 64.748 62.300 0.011 0.000 1.024 204 V CB -1.184 30.642 31.823 0.005 0.000 0.648 204 V HN 0.499 nan 8.190 nan 0.000 0.447 205 T N -0.353 114.185 114.554 -0.026 0.000 2.684 205 T HA -0.250 4.099 4.350 -0.001 0.000 0.267 205 T C 1.796 176.472 174.700 -0.040 0.000 1.036 205 T CA 1.901 63.988 62.100 -0.020 0.000 1.148 205 T CB -0.298 68.575 68.868 0.008 0.000 0.863 205 T HN 0.601 nan 8.240 nan 0.000 0.436 206 E N 0.577 120.735 120.200 -0.069 0.000 2.058 206 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 206 E C 2.456 178.984 176.600 -0.120 0.000 0.997 206 E CA 0.873 57.219 56.400 -0.089 0.000 0.801 206 E CB -0.008 29.621 29.700 -0.119 0.000 0.746 206 E HN 0.229 nan 8.360 nan 0.000 0.450 207 K N 0.462 120.741 120.400 -0.202 0.000 2.057 207 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 207 K C 2.225 178.774 176.600 -0.086 0.000 1.050 207 K CA 0.659 56.842 56.287 -0.173 0.000 0.935 207 K CB -0.656 31.706 32.500 -0.230 0.000 0.715 207 K HN 0.061 nan 8.250 nan 0.000 0.439 208 V N 1.842 121.715 119.914 -0.068 0.000 2.307 208 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 208 V C 2.415 178.485 176.094 -0.040 0.000 1.045 208 V CA 1.405 63.677 62.300 -0.046 0.000 1.024 208 V CB -0.420 31.381 31.823 -0.037 0.000 0.651 208 V HN 0.171 nan 8.190 nan 0.000 0.449 209 L N 0.002 121.216 121.223 -0.016 0.000 2.141 209 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 209 L C 2.688 179.618 176.870 0.098 0.000 1.094 209 L CA 1.310 56.174 54.840 0.040 0.000 0.763 209 L CB -0.789 41.323 42.059 0.089 0.000 0.908 209 L HN 0.355 nan 8.230 nan 0.000 0.437 210 A N 0.242 123.092 122.820 0.050 0.000 1.933 210 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 210 A C 2.550 180.154 177.584 0.034 0.000 1.175 210 A CA 1.657 53.729 52.037 0.058 0.000 0.628 210 A CB -0.573 18.434 19.000 0.011 0.000 0.814 210 A HN 0.384 nan 8.150 nan 0.000 0.444 211 A N -0.582 122.232 122.820 -0.010 0.000 1.898 211 A HA 0.042 4.361 4.320 -0.001 0.000 0.216 211 A C 2.223 179.767 177.584 -0.067 0.000 1.181 211 A CA 1.641 53.661 52.037 -0.028 0.000 0.620 211 A CB -0.897 18.083 19.000 -0.034 0.000 0.819 211 A HN 0.348 nan 8.150 nan 0.000 0.442 212 V N -1.309 118.528 119.914 -0.128 0.000 2.255 212 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 212 V C 2.402 178.264 176.094 -0.387 0.000 1.051 212 V CA 2.195 64.322 62.300 -0.289 0.000 1.018 212 V CB -1.035 30.550 31.823 -0.396 0.000 0.641 212 V HN 0.669 nan 8.190 nan 0.000 0.445 213 Y N 0.152 120.432 120.300 -0.034 0.000 2.314 213 Y HA -0.147 4.403 4.550 -0.001 0.000 0.293 213 Y C 2.413 178.307 175.900 -0.011 0.000 1.129 213 Y CA 1.612 59.697 58.100 -0.025 0.000 1.201 213 Y CB -0.452 37.994 38.460 -0.023 0.000 0.999 213 Y HN 0.150 nan 8.280 nan 0.000 0.541 214 K N 0.854 121.300 120.400 0.077 0.000 2.026 214 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 214 K C 2.204 178.821 176.600 0.027 0.000 1.048 214 K CA 1.533 57.849 56.287 0.049 0.000 0.929 214 K CB -0.715 31.806 32.500 0.034 0.000 0.713 214 K HN 0.185 nan 8.250 nan 0.000 0.439 215 A N 0.632 123.447 122.820 -0.009 0.000 1.902 215 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 215 A C 2.246 179.839 177.584 0.016 0.000 1.181 215 A CA 1.660 53.702 52.037 0.008 0.000 0.623 215 A CB -0.722 18.232 19.000 -0.077 0.000 0.818 215 A HN 0.324 nan 8.150 nan 0.000 0.443 216 L N -0.628 120.559 121.223 -0.060 0.000 2.083 216 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 216 L C 2.907 179.804 176.870 0.046 0.000 1.083 216 L CA 1.509 56.329 54.840 -0.033 0.000 0.752 216 L CB -0.523 41.502 42.059 -0.057 0.000 0.899 216 L HN 0.524 nan 8.230 nan 0.000 0.433 217 S N -0.142 115.595 115.700 0.062 0.000 2.355 217 S HA -0.194 4.275 4.470 -0.001 0.000 0.222 217 S C 1.632 176.222 174.600 -0.016 0.000 1.031 217 S CA 1.556 59.792 58.200 0.060 0.000 0.993 217 S CB -0.188 63.054 63.200 0.071 0.000 0.859 217 S HN 0.391 nan 8.310 nan 0.000 0.453 218 D N 0.596 120.977 120.400 -0.031 0.000 2.149 218 D HA -0.085 4.555 4.640 -0.001 0.000 0.198 218 D C 1.386 177.418 176.300 -0.446 0.000 0.990 218 D CA 1.167 55.075 54.000 -0.153 0.000 0.839 218 D CB -0.501 40.263 40.800 -0.060 0.000 0.948 218 D HN 0.632 nan 8.370 nan 0.000 0.460 219 H N -0.225 118.644 119.070 -0.335 0.000 2.526 219 H HA 0.044 4.599 4.556 -0.001 0.000 0.274 219 H C -0.001 175.176 175.328 -0.252 0.000 0.999 219 H CA 0.212 56.062 56.048 -0.331 0.000 1.157 219 H CB 0.139 29.808 29.762 -0.154 0.000 1.407 219 H HN 0.308 nan 8.280 nan 0.000 0.568 220 H N -0.806 118.330 119.070 0.110 0.000 2.839 220 H HA -0.143 4.412 4.556 -0.001 0.000 0.298 220 H C 0.164 175.552 175.328 0.100 0.000 1.224 220 H CA 0.303 56.404 56.048 0.088 0.000 1.144 220 H CB -2.190 27.613 29.762 0.068 0.000 1.372 220 H HN 0.275 nan 8.280 nan 0.000 0.408 221 I N 0.859 121.526 120.570 0.160 0.000 2.496 221 I HA -0.045 4.124 4.170 -0.001 0.000 0.285 221 I C 1.154 177.381 176.117 0.184 0.000 1.080 221 I CA -0.321 61.059 61.300 0.133 0.000 1.404 221 I CB -0.165 37.866 38.000 0.051 0.000 1.403 221 I HN 0.158 nan 8.210 nan 0.000 0.539 222 Y N 6.734 127.064 120.300 0.050 0.000 2.556 222 Y HA 0.245 4.794 4.550 -0.001 0.000 0.352 222 Y C 0.762 176.690 175.900 0.047 0.000 1.006 222 Y CA -0.158 57.971 58.100 0.049 0.000 1.277 222 Y CB 0.567 39.050 38.460 0.037 0.000 1.136 222 Y HN 0.520 nan 8.280 nan 0.000 0.523 223 L N 3.403 124.512 121.223 -0.191 0.000 2.083 223 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 223 L C 1.679 178.359 176.870 -0.317 0.000 1.083 223 L CA 1.382 56.124 54.840 -0.162 0.000 0.752 223 L CB -0.173 41.856 42.059 -0.050 0.000 0.899 223 L HN 0.563 nan 8.230 nan 0.000 0.433 224 E N 0.340 120.166 120.200 -0.622 0.000 2.160 224 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 224 E C 1.788 178.134 176.600 -0.424 0.000 0.991 224 E CA 1.174 57.249 56.400 -0.541 0.000 0.810 224 E CB -0.309 29.046 29.700 -0.575 0.000 0.742 224 E HN 0.440 nan 8.360 nan 0.000 0.466 225 G N 0.531 109.010 108.800 -0.535 0.000 3.518 225 G HA2 0.108 4.067 3.960 -0.001 0.000 0.273 225 G HA3 0.108 4.067 3.960 -0.001 0.000 0.273 225 G C -0.049 174.827 174.900 -0.041 0.000 1.199 225 G CA 0.313 45.384 45.100 -0.048 0.000 0.899 225 G HN 0.237 nan 8.290 nan 0.000 0.533 226 T N -2.119 112.372 114.554 -0.104 0.000 2.901 226 T HA 0.763 5.112 4.350 -0.001 0.000 0.293 226 T C -0.676 173.969 174.700 -0.092 0.000 1.084 226 T CA -0.835 61.226 62.100 -0.064 0.000 1.008 226 T CB 2.305 71.154 68.868 -0.032 0.000 1.170 226 T HN -0.054 nan 8.240 nan 0.000 0.509 227 L N 0.963 122.142 121.223 -0.074 0.000 2.333 227 L HA 0.762 5.101 4.340 -0.001 0.000 0.263 227 L C -1.189 175.636 176.870 -0.076 0.000 1.014 227 L CA -1.404 53.368 54.840 -0.113 0.000 0.820 227 L CB 2.091 44.050 42.059 -0.165 0.000 1.352 227 L HN 0.608 nan 8.230 nan 0.000 0.421 228 L N 1.833 122.977 121.223 -0.131 0.000 2.346 228 L HA 0.459 4.798 4.340 -0.001 0.000 0.276 228 L C -0.563 176.199 176.870 -0.179 0.000 1.006 228 L CA -0.124 54.643 54.840 -0.123 0.000 0.817 228 L CB 1.399 43.383 42.059 -0.125 0.000 1.272 228 L HN 0.515 nan 8.230 nan 0.000 0.421 229 K N 6.699 127.035 120.400 -0.107 0.000 2.562 229 K HA 0.531 4.850 4.320 -0.001 0.000 0.206 229 K C -2.742 173.832 176.600 -0.043 0.000 1.033 229 K CA -1.574 54.663 56.287 -0.084 0.000 1.029 229 K CB 0.882 33.379 32.500 -0.005 0.000 1.393 229 K HN 0.392 nan 8.250 nan 0.000 0.539 230 P HA 0.255 nan 4.420 nan 0.000 0.287 230 P C -1.024 176.376 177.300 0.167 0.000 1.292 230 P CA -0.733 62.385 63.100 0.031 0.000 0.879 230 P CB 1.059 32.762 31.700 0.005 0.000 1.214 231 N N -0.260 118.533 118.700 0.155 0.000 2.482 231 N HA 0.177 4.916 4.740 -0.001 0.000 0.260 231 N C 0.442 176.103 175.510 0.252 0.000 1.236 231 N CA -0.327 52.836 53.050 0.188 0.000 0.938 231 N CB 0.106 38.651 38.487 0.097 0.000 1.128 231 N HN 0.358 nan 8.380 nan 0.000 0.448 232 M N 1.090 120.804 119.600 0.190 0.000 2.245 232 M HA 0.003 4.483 4.480 -0.001 0.000 0.312 232 M C -0.261 176.052 176.300 0.023 0.000 1.070 232 M CA -0.105 55.201 55.300 0.010 0.000 1.162 232 M CB 0.437 32.938 32.600 -0.166 0.000 1.448 232 M HN 0.167 nan 8.290 nan 0.000 0.446 233 V N 2.267 122.180 119.914 -0.001 0.000 2.415 233 V HA 0.227 4.346 4.120 -0.001 0.000 0.267 233 V C 0.473 176.528 176.094 -0.065 0.000 1.042 233 V CA -0.084 62.207 62.300 -0.014 0.000 1.000 233 V CB -0.179 31.641 31.823 -0.005 0.000 1.015 233 V HN 0.995 nan 8.190 nan 0.000 0.478 234 T N 4.297 118.812 114.554 -0.065 0.000 2.883 234 T HA 0.652 5.002 4.350 -0.001 0.000 0.296 234 T C -2.969 171.645 174.700 -0.144 0.000 1.117 234 T CA -2.183 59.847 62.100 -0.117 0.000 1.006 234 T CB 2.574 71.403 68.868 -0.066 0.000 1.191 234 T HN 0.372 nan 8.240 nan 0.000 0.508 235 P HA 0.269 nan 4.420 nan 0.000 0.271 235 P C 0.657 177.794 177.300 -0.272 0.000 1.233 235 P CA 0.023 63.009 63.100 -0.190 0.000 0.789 235 P CB 0.015 31.698 31.700 -0.028 0.000 0.951 236 G N 0.234 108.637 108.800 -0.660 0.000 2.614 236 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.239 236 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.239 236 G C 0.955 175.686 174.900 -0.282 0.000 1.240 236 G CA -0.118 44.528 45.100 -0.756 0.000 0.842 236 G HN 0.560 nan 8.290 nan 0.000 0.584 237 H N 1.333 120.329 119.070 -0.124 0.000 2.422 237 H HA -0.091 4.464 4.556 -0.001 0.000 0.298 237 H C 2.523 177.817 175.328 -0.056 0.000 1.098 237 H CA 1.486 57.498 56.048 -0.060 0.000 1.315 237 H CB -0.114 29.632 29.762 -0.027 0.000 1.382 237 H HN 0.494 nan 8.280 nan 0.000 0.523 238 A N -0.030 122.815 122.820 0.040 0.000 2.308 238 A HA 0.092 4.412 4.320 -0.001 0.000 0.217 238 A C 1.037 178.613 177.584 -0.015 0.000 1.216 238 A CA -0.239 51.806 52.037 0.013 0.000 0.864 238 A CB -0.431 18.577 19.000 0.013 0.000 0.902 238 A HN 0.373 nan 8.150 nan 0.000 0.499 239 C N 1.472 120.747 119.300 -0.042 0.000 2.653 239 C HA 0.342 4.801 4.460 -0.001 0.000 0.421 239 C C 2.174 177.169 174.990 0.008 0.000 1.334 239 C CA 0.837 59.843 59.018 -0.019 0.000 1.885 239 C CB -0.161 27.569 27.740 -0.017 0.000 2.645 239 C HN 0.643 nan 8.230 nan 0.000 0.601 240 T N 1.818 116.371 114.554 -0.001 0.000 3.065 240 T HA 0.066 4.415 4.350 -0.001 0.000 0.252 240 T C 0.632 175.304 174.700 -0.047 0.000 1.099 240 T CA 0.328 62.418 62.100 -0.018 0.000 1.063 240 T CB -0.122 68.734 68.868 -0.021 0.000 0.948 240 T HN 0.845 nan 8.240 nan 0.000 0.506 241 Q N 1.771 121.535 119.800 -0.059 0.000 2.332 241 Q HA 0.194 4.534 4.340 -0.001 0.000 0.263 241 Q C -0.257 175.579 176.000 -0.273 0.000 0.979 241 Q CA -0.378 55.303 55.803 -0.203 0.000 0.885 241 Q CB 0.631 29.207 28.738 -0.270 0.000 1.218 241 Q HN 0.187 nan 8.270 nan 0.000 0.405 242 K N 3.737 123.927 120.400 -0.350 0.000 2.156 242 K HA 0.229 4.549 4.320 -0.001 0.000 0.271 242 K C -1.714 174.612 176.600 -0.456 0.000 0.995 242 K CA -0.216 55.921 56.287 -0.251 0.000 0.890 242 K CB 0.604 33.013 32.500 -0.152 0.000 1.073 242 K HN 0.563 nan 8.250 nan 0.000 0.454 243 Y N 0.301 120.558 120.300 -0.071 0.000 2.477 243 Y HA 0.137 4.686 4.550 -0.001 0.000 0.347 243 Y C 0.521 176.341 175.900 -0.133 0.000 0.981 243 Y CA -0.685 57.369 58.100 -0.076 0.000 1.033 243 Y CB 2.049 40.474 38.460 -0.058 0.000 1.245 243 Y HN 0.657 nan 8.280 nan 0.000 0.455 244 S N 1.043 116.765 115.700 0.038 0.000 2.614 244 S HA 0.105 4.575 4.470 -0.001 0.000 0.265 244 S C 0.728 175.283 174.600 -0.074 0.000 1.303 244 S CA -0.480 57.681 58.200 -0.065 0.000 1.000 244 S CB 0.524 63.728 63.200 0.007 0.000 0.935 244 S HN 0.787 nan 8.310 nan 0.000 0.551 245 H N 0.984 120.089 119.070 0.058 0.000 2.421 245 H HA -0.041 4.514 4.556 -0.001 0.000 0.298 245 H C 1.689 177.038 175.328 0.034 0.000 1.087 245 H CA 1.875 57.947 56.048 0.041 0.000 1.330 245 H CB -0.257 29.526 29.762 0.036 0.000 1.388 245 H HN 0.707 nan 8.280 nan 0.000 0.526 246 E N 0.905 121.192 120.200 0.146 0.000 2.150 246 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 246 E C 2.140 178.784 176.600 0.074 0.000 0.985 246 E CA 0.681 57.139 56.400 0.096 0.000 0.814 246 E CB -0.013 29.735 29.700 0.080 0.000 0.752 246 E HN 0.595 nan 8.360 nan 0.000 0.466 247 E N -0.021 120.225 120.200 0.076 0.000 2.072 247 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 247 E C 2.049 178.663 176.600 0.023 0.000 0.982 247 E CA 0.600 57.044 56.400 0.073 0.000 0.803 247 E CB -0.082 29.706 29.700 0.148 0.000 0.755 247 E HN 0.235 nan 8.360 nan 0.000 0.453 248 I N 1.409 121.983 120.570 0.006 0.000 2.163 248 I HA -0.309 3.860 4.170 -0.001 0.000 0.243 248 I C 2.551 178.656 176.117 -0.019 0.000 1.085 248 I CA 1.152 62.432 61.300 -0.034 0.000 1.347 248 I CB -0.284 37.707 38.000 -0.016 0.000 1.044 248 I HN 0.086 nan 8.210 nan 0.000 0.408 249 A N 0.142 122.971 122.820 0.015 0.000 1.883 249 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 249 A C 2.290 179.895 177.584 0.035 0.000 1.186 249 A CA 2.247 54.294 52.037 0.016 0.000 0.624 249 A CB -0.664 18.363 19.000 0.044 0.000 0.822 249 A HN 0.410 nan 8.150 nan 0.000 0.444 250 M N 0.123 119.749 119.600 0.042 0.000 2.117 250 M HA -0.000 4.479 4.480 -0.001 0.000 0.262 250 M C 2.150 178.477 176.300 0.046 0.000 1.065 250 M CA 1.828 57.158 55.300 0.050 0.000 1.114 250 M CB -0.598 32.033 32.600 0.050 0.000 1.361 250 M HN 0.366 nan 8.290 nan 0.000 0.408 251 A N -1.183 121.651 122.820 0.023 0.000 1.902 251 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 251 A C 2.186 179.788 177.584 0.030 0.000 1.181 251 A CA 2.277 54.324 52.037 0.015 0.000 0.623 251 A CB -1.388 17.594 19.000 -0.030 0.000 0.818 251 A HN 0.577 nan 8.150 nan 0.000 0.443 252 T N -0.410 114.159 114.554 0.024 0.000 2.674 252 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 252 T C 1.892 176.657 174.700 0.109 0.000 1.039 252 T CA 1.660 63.790 62.100 0.050 0.000 1.150 252 T CB -0.460 68.394 68.868 -0.022 0.000 0.864 252 T HN 0.142 nan 8.240 nan 0.000 0.427 253 V N 1.555 121.542 119.914 0.122 0.000 2.358 253 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 253 V C 2.797 178.997 176.094 0.177 0.000 1.047 253 V CA 1.902 64.314 62.300 0.188 0.000 1.035 253 V CB -1.143 30.787 31.823 0.179 0.000 0.658 253 V HN 0.536 nan 8.190 nan 0.000 0.452 254 T N 0.563 115.188 114.554 0.119 0.000 2.684 254 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 254 T C 2.088 176.846 174.700 0.097 0.000 1.036 254 T CA 1.760 63.920 62.100 0.101 0.000 1.148 254 T CB -0.461 68.451 68.868 0.073 0.000 0.863 254 T HN 0.570 nan 8.240 nan 0.000 0.436 255 A N 1.115 123.982 122.820 0.078 0.000 1.902 255 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 255 A C 2.311 179.927 177.584 0.053 0.000 1.181 255 A CA 1.289 53.360 52.037 0.055 0.000 0.623 255 A CB -0.843 18.183 19.000 0.043 0.000 0.818 255 A HN 0.487 nan 8.150 nan 0.000 0.443 256 L N -1.310 119.948 121.223 0.057 0.000 2.056 256 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 256 L C 2.781 179.751 176.870 0.167 0.000 1.078 256 L CA 1.342 56.159 54.840 -0.038 0.000 0.749 256 L CB -0.471 41.427 42.059 -0.268 0.000 0.901 256 L HN 0.310 nan 8.230 nan 0.000 0.433 257 R N -0.064 120.635 120.500 0.330 0.000 2.152 257 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 257 R C 2.214 178.621 176.300 0.178 0.000 1.117 257 R CA 1.082 57.383 56.100 0.335 0.000 0.981 257 R CB -0.186 30.244 30.300 0.216 0.000 0.870 257 R HN 0.333 nan 8.270 nan 0.000 0.451 258 R N -0.643 119.926 120.500 0.116 0.000 2.297 258 R HA 0.004 4.343 4.340 -0.001 0.000 0.197 258 R C 1.315 177.644 176.300 0.048 0.000 0.943 258 R CA 1.450 57.590 56.100 0.066 0.000 1.038 258 R CB 0.471 30.800 30.300 0.047 0.000 0.957 258 R HN 0.334 nan 8.270 nan 0.000 0.484 259 T N -5.233 109.349 114.554 0.047 0.000 3.100 259 T HA 0.158 4.507 4.350 -0.001 0.000 0.255 259 T C 0.323 174.981 174.700 -0.068 0.000 0.893 259 T CA -0.306 61.808 62.100 0.024 0.000 0.882 259 T CB 0.376 69.272 68.868 0.046 0.000 1.266 259 T HN -0.181 nan 8.240 nan 0.000 0.528 260 V N 4.521 124.369 119.914 -0.109 0.000 2.348 260 V HA 0.447 4.566 4.120 -0.001 0.000 0.270 260 V C -2.566 173.459 176.094 -0.116 0.000 1.037 260 V CA -2.075 59.987 62.300 -0.398 0.000 0.872 260 V CB 0.784 32.270 31.823 -0.561 0.000 1.002 260 V HN 0.245 nan 8.190 nan 0.000 0.464 261 P HA 0.117 nan 4.420 nan 0.000 0.266 261 P C -1.869 175.498 177.300 0.112 0.000 1.195 261 P CA -1.121 61.932 63.100 -0.078 0.000 0.768 261 P CB 0.158 31.770 31.700 -0.147 0.000 0.838 262 P HA -0.214 nan 4.420 nan 0.000 0.219 262 P C 1.120 178.431 177.300 0.018 0.000 1.146 262 P CA 1.518 64.592 63.100 -0.043 0.000 0.808 262 P CB -0.389 31.212 31.700 -0.164 0.000 0.779 263 A N -0.049 122.772 122.820 0.003 0.000 1.986 263 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 263 A C 1.258 178.828 177.584 -0.023 0.000 1.171 263 A CA 0.872 52.897 52.037 -0.020 0.000 0.640 263 A CB -1.480 17.494 19.000 -0.045 0.000 0.811 263 A HN 0.105 nan 8.150 nan 0.000 0.451 264 V N 1.314 121.240 119.914 0.019 0.000 2.509 264 V HA -0.030 4.089 4.120 -0.001 0.000 0.297 264 V C 1.685 177.796 176.094 0.028 0.000 1.014 264 V CA 0.957 63.251 62.300 -0.011 0.000 1.127 264 V CB 0.386 32.153 31.823 -0.093 0.000 0.925 264 V HN 0.566 nan 8.190 nan 0.000 0.480 265 T N 3.736 118.224 114.554 -0.110 0.000 2.788 265 T HA 0.087 4.436 4.350 -0.001 0.000 0.268 265 T C 0.761 175.366 174.700 -0.157 0.000 1.044 265 T CA 1.492 63.453 62.100 -0.231 0.000 1.139 265 T CB -0.036 68.554 68.868 -0.462 0.000 0.867 265 T HN 1.005 nan 8.240 nan 0.000 0.454 266 G N -0.616 108.098 108.800 -0.142 0.000 2.579 266 G HA2 0.493 4.452 3.960 -0.001 0.000 0.292 266 G HA3 0.493 4.452 3.960 -0.001 0.000 0.292 266 G C -2.046 172.707 174.900 -0.244 0.000 1.484 266 G CA -0.702 44.312 45.100 -0.144 0.000 0.813 266 G HN 0.072 nan 8.290 nan 0.000 0.515 267 V N 1.216 120.943 119.914 -0.311 0.000 2.409 267 V HA 0.665 4.784 4.120 -0.001 0.000 0.291 267 V C 0.199 175.983 176.094 -0.516 0.000 1.020 267 V CA -0.371 61.624 62.300 -0.509 0.000 0.848 267 V CB 1.536 32.918 31.823 -0.736 0.000 0.990 267 V HN 1.092 nan 8.190 nan 0.000 0.430 268 T N 1.980 116.265 114.554 -0.447 0.000 2.893 268 T HA 0.599 4.948 4.350 -0.001 0.000 0.324 268 T C -0.560 174.009 174.700 -0.219 0.000 1.082 268 T CA -0.392 61.522 62.100 -0.312 0.000 0.983 268 T CB -0.095 68.625 68.868 -0.247 0.000 1.005 268 T HN 0.131 nan 8.240 nan 0.000 0.475 269 F N 2.676 122.636 119.950 0.018 0.000 2.529 269 F HA 0.349 4.875 4.527 -0.001 0.000 0.365 269 F C 1.011 176.966 175.800 0.260 0.000 1.102 269 F CA -0.986 57.090 58.000 0.126 0.000 1.271 269 F CB 0.341 39.446 39.000 0.175 0.000 1.120 269 F HN 0.406 nan 8.300 nan 0.000 0.579 270 L N 2.182 123.646 121.223 0.402 0.000 2.473 270 L HA 0.111 4.451 4.340 -0.001 0.000 0.268 270 L C 1.182 178.243 176.870 0.319 0.000 1.215 270 L CA 0.067 55.109 54.840 0.337 0.000 0.823 270 L CB 0.655 42.833 42.059 0.199 0.000 1.099 270 L HN 0.805 nan 8.230 nan 0.000 0.483 271 S N -0.815 114.952 115.700 0.111 0.000 2.554 271 S HA 0.259 4.728 4.470 -0.001 0.000 0.226 271 S C 1.109 175.697 174.600 -0.020 0.000 0.980 271 S CA -0.038 58.104 58.200 -0.096 0.000 0.939 271 S CB 0.260 63.129 63.200 -0.552 0.000 0.832 271 S HN 1.058 nan 8.310 nan 0.000 0.486 272 G N 2.263 111.092 108.800 0.049 0.000 2.702 272 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.342 272 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.342 272 G C 0.840 175.802 174.900 0.103 0.000 1.258 272 G CA 0.304 45.452 45.100 0.080 0.000 0.990 272 G HN 1.385 nan 8.290 nan 0.000 0.548 273 G N 0.231 109.158 108.800 0.211 0.000 3.434 273 G HA2 0.473 4.432 3.960 -0.001 0.000 0.258 273 G HA3 0.473 4.432 3.960 -0.001 0.000 0.258 273 G C 0.580 175.503 174.900 0.037 0.000 1.128 273 G CA 0.694 45.882 45.100 0.147 0.000 0.792 273 G HN 0.718 nan 8.290 nan 0.000 0.539 274 Q N 1.014 120.828 119.800 0.024 0.000 2.340 274 Q HA 0.390 4.730 4.340 -0.001 0.000 0.249 274 Q C 0.676 176.641 176.000 -0.057 0.000 0.957 274 Q CA -0.365 55.430 55.803 -0.013 0.000 0.882 274 Q CB 1.306 30.025 28.738 -0.032 0.000 1.235 274 Q HN 0.352 nan 8.270 nan 0.000 0.439 275 S N 0.861 116.537 115.700 -0.040 0.000 2.596 275 S HA 0.001 4.470 4.470 -0.001 0.000 0.260 275 S C 0.742 175.300 174.600 -0.070 0.000 1.336 275 S CA -0.427 57.748 58.200 -0.043 0.000 0.993 275 S CB 0.758 63.949 63.200 -0.016 0.000 0.923 275 S HN 0.695 nan 8.310 nan 0.000 0.567 276 E N 0.510 120.674 120.200 -0.061 0.000 2.049 276 E HA -0.238 4.111 4.350 -0.001 0.000 0.198 276 E C 1.924 178.486 176.600 -0.064 0.000 1.007 276 E CA 1.704 58.060 56.400 -0.074 0.000 0.809 276 E CB -0.211 29.469 29.700 -0.032 0.000 0.749 276 E HN 0.784 nan 8.360 nan 0.000 0.450 277 E N 0.961 121.150 120.200 -0.017 0.000 2.051 277 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 277 E C 1.868 178.478 176.600 0.018 0.000 0.991 277 E CA 1.403 57.817 56.400 0.024 0.000 0.799 277 E CB -0.088 29.641 29.700 0.048 0.000 0.748 277 E HN 0.266 nan 8.360 nan 0.000 0.449 278 E N -0.495 119.714 120.200 0.014 0.000 2.085 278 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 278 E C 1.928 178.530 176.600 0.003 0.000 0.994 278 E CA 1.129 57.552 56.400 0.039 0.000 0.801 278 E CB -0.224 29.517 29.700 0.068 0.000 0.743 278 E HN 0.286 nan 8.360 nan 0.000 0.453 279 A N 0.478 123.263 122.820 -0.059 0.000 1.908 279 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 279 A C 2.374 179.981 177.584 0.040 0.000 1.181 279 A CA 2.026 54.001 52.037 -0.104 0.000 0.627 279 A CB -0.569 18.172 19.000 -0.432 0.000 0.818 279 A HN 0.299 nan 8.150 nan 0.000 0.445 280 S N -0.282 115.412 115.700 -0.010 0.000 2.357 280 S HA -0.048 4.421 4.470 -0.001 0.000 0.221 280 S C 1.818 176.423 174.600 0.008 0.000 1.031 280 S CA 1.320 59.471 58.200 -0.082 0.000 0.982 280 S CB -0.473 62.514 63.200 -0.355 0.000 0.853 280 S HN 0.538 nan 8.310 nan 0.000 0.458 281 I N 2.317 122.906 120.570 0.033 0.000 2.179 281 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 281 I C 2.171 178.226 176.117 -0.102 0.000 1.088 281 I CA 0.938 62.201 61.300 -0.061 0.000 1.357 281 I CB -0.472 37.328 38.000 -0.334 0.000 1.051 281 I HN 0.227 nan 8.210 nan 0.000 0.409 282 N N 0.738 119.410 118.700 -0.046 0.000 2.120 282 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 282 N C 1.830 177.331 175.510 -0.016 0.000 1.024 282 N CA 1.135 54.194 53.050 0.016 0.000 0.852 282 N CB -0.454 38.060 38.487 0.044 0.000 1.003 282 N HN 0.189 nan 8.380 nan 0.000 0.424 283 L N 1.807 123.039 121.223 0.015 0.000 2.042 283 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 283 L C 1.840 178.743 176.870 0.056 0.000 1.076 283 L CA 1.655 56.516 54.840 0.035 0.000 0.749 283 L CB -1.173 40.962 42.059 0.126 0.000 0.893 283 L HN 0.135 nan 8.230 nan 0.000 0.432 284 N N -0.491 118.249 118.700 0.068 0.000 2.069 284 N HA -0.177 4.563 4.740 -0.001 0.000 0.191 284 N C 1.803 177.353 175.510 0.067 0.000 1.031 284 N CA 1.681 54.786 53.050 0.091 0.000 0.852 284 N CB -0.244 38.332 38.487 0.150 0.000 1.018 284 N HN 0.469 nan 8.380 nan 0.000 0.423 285 A N 0.308 123.156 122.820 0.047 0.000 1.930 285 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 285 A C 2.279 179.894 177.584 0.052 0.000 1.175 285 A CA 1.026 53.095 52.037 0.054 0.000 0.627 285 A CB -0.742 18.303 19.000 0.075 0.000 0.815 285 A HN 0.409 nan 8.150 nan 0.000 0.443 286 I N 0.174 120.764 120.570 0.032 0.000 2.163 286 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 286 I C 2.053 178.228 176.117 0.097 0.000 1.085 286 I CA 1.345 62.670 61.300 0.042 0.000 1.347 286 I CB -0.363 37.612 38.000 -0.041 0.000 1.044 286 I HN 0.363 nan 8.210 nan 0.000 0.408 287 N N 0.627 119.387 118.700 0.099 0.000 2.459 287 N HA -0.107 4.632 4.740 -0.001 0.000 0.181 287 N C 1.446 177.004 175.510 0.080 0.000 1.046 287 N CA 0.887 53.999 53.050 0.105 0.000 0.904 287 N CB 0.074 38.624 38.487 0.106 0.000 0.964 287 N HN 0.445 nan 8.380 nan 0.000 0.444 288 K N 0.123 120.564 120.400 0.069 0.000 2.379 288 K HA 0.099 4.418 4.320 -0.001 0.000 0.194 288 K C 0.489 177.121 176.600 0.054 0.000 1.031 288 K CA -0.241 56.079 56.287 0.056 0.000 1.037 288 K CB 0.352 32.881 32.500 0.049 0.000 0.824 288 K HN 0.022 nan 8.250 nan 0.000 0.516 289 C N 4.284 123.622 119.300 0.064 0.000 2.523 289 C HA 0.022 4.481 4.460 -0.001 0.000 0.406 289 C C -1.735 173.286 174.990 0.052 0.000 1.449 289 C CA -1.350 57.705 59.018 0.062 0.000 1.588 289 C CB -0.045 27.741 27.740 0.078 0.000 2.514 289 C HN 0.288 nan 8.230 nan 0.000 0.606 290 P HA 0.257 nan 4.420 nan 0.000 0.218 290 P C -0.777 176.539 177.300 0.027 0.000 1.793 290 P CA 0.565 63.684 63.100 0.030 0.000 0.941 290 P CB -0.392 31.324 31.700 0.026 0.000 1.919 291 L N 0.216 121.457 121.223 0.030 0.000 2.393 291 L HA 0.438 4.777 4.340 -0.001 0.000 0.260 291 L C 0.246 177.115 176.870 -0.001 0.000 1.002 291 L CA -1.410 53.443 54.840 0.021 0.000 0.818 291 L CB 2.771 44.857 42.059 0.044 0.000 1.369 291 L HN -0.032 nan 8.230 nan 0.000 0.412 292 L N 2.476 123.677 121.223 -0.037 0.000 2.462 292 L HA 0.133 4.472 4.340 -0.001 0.000 0.272 292 L C -0.438 176.332 176.870 -0.165 0.000 1.166 292 L CA 0.229 55.013 54.840 -0.094 0.000 0.880 292 L CB 0.123 42.115 42.059 -0.111 0.000 1.142 292 L HN 0.548 nan 8.230 nan 0.000 0.473 293 K N 6.954 127.234 120.400 -0.200 0.000 2.527 293 K HA 0.308 4.628 4.320 -0.001 0.000 0.240 293 K C -1.895 174.374 176.600 -0.552 0.000 0.989 293 K CA -1.348 54.745 56.287 -0.322 0.000 0.985 293 K CB 1.097 33.627 32.500 0.050 0.000 1.221 293 K HN 0.417 nan 8.250 nan 0.000 0.458 294 P HA -0.022 nan 4.420 nan 0.000 0.255 294 P C -0.931 175.967 177.300 -0.670 0.000 1.301 294 P CA 0.090 62.701 63.100 -0.815 0.000 0.817 294 P CB 0.157 31.372 31.700 -0.810 0.000 1.259 295 W N -0.580 120.690 121.300 -0.050 0.000 2.962 295 W HA 0.678 5.338 4.660 -0.001 0.000 0.341 295 W C -0.499 175.982 176.519 -0.064 0.000 1.155 295 W CA -1.729 55.570 57.345 -0.077 0.000 1.165 295 W CB 0.907 30.302 29.460 -0.110 0.000 1.435 295 W HN -0.223 nan 8.180 nan 0.000 0.546 296 A N 2.273 125.194 122.820 0.170 0.000 2.511 296 A HA 0.445 4.764 4.320 -0.001 0.000 0.242 296 A C -0.572 177.064 177.584 0.086 0.000 1.069 296 A CA 0.115 52.200 52.037 0.081 0.000 0.763 296 A CB 0.107 19.094 19.000 -0.021 0.000 1.001 296 A HN 0.622 nan 8.150 nan 0.000 0.498 297 L N 3.375 124.671 121.223 0.122 0.000 2.324 297 L HA 0.459 4.798 4.340 -0.001 0.000 0.274 297 L C 0.462 177.434 176.870 0.169 0.000 1.012 297 L CA -0.143 54.801 54.840 0.173 0.000 0.859 297 L CB 1.338 43.608 42.059 0.351 0.000 1.224 297 L HN 0.887 nan 8.230 nan 0.000 0.429 298 T N 1.744 116.334 114.554 0.059 0.000 2.604 298 T HA 0.673 5.023 4.350 -0.001 0.000 0.267 298 T C -1.190 173.533 174.700 0.038 0.000 0.923 298 T CA -0.389 61.717 62.100 0.010 0.000 1.077 298 T CB 1.157 69.900 68.868 -0.210 0.000 1.392 298 T HN 0.216 nan 8.240 nan 0.000 0.531 299 F N 0.329 120.130 119.950 -0.249 0.000 2.492 299 F HA 0.825 5.351 4.527 -0.001 0.000 0.327 299 F C 0.001 175.603 175.800 -0.331 0.000 1.079 299 F CA -1.053 56.610 58.000 -0.561 0.000 0.967 299 F CB 1.612 39.806 39.000 -1.343 0.000 1.169 299 F HN 0.336 nan 8.300 nan 0.000 0.472 300 S N 2.821 118.516 115.700 -0.009 0.000 2.539 300 S HA 0.469 4.939 4.470 -0.001 0.000 0.235 300 S C -1.830 173.021 174.600 0.418 0.000 1.326 300 S CA -0.373 57.904 58.200 0.128 0.000 1.183 300 S CB -0.406 62.839 63.200 0.074 0.000 1.073 300 S HN 0.518 nan 8.310 nan 0.000 0.480 301 Y N 1.822 122.301 120.300 0.299 0.000 2.352 301 Y HA 0.612 5.161 4.550 -0.001 0.000 0.339 301 Y C 1.037 177.030 175.900 0.155 0.000 0.992 301 Y CA -1.088 57.137 58.100 0.207 0.000 1.100 301 Y CB 1.652 40.211 38.460 0.166 0.000 1.192 301 Y HN 0.578 nan 8.280 nan 0.000 0.458 302 G N 2.352 111.299 108.800 0.245 0.000 2.571 302 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.225 302 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.225 302 G C 1.442 176.410 174.900 0.113 0.000 1.731 302 G CA -0.027 45.162 45.100 0.149 0.000 0.858 302 G HN 0.569 nan 8.290 nan 0.000 0.611 303 R N 0.431 120.972 120.500 0.067 0.000 2.133 303 R HA -0.102 4.237 4.340 -0.001 0.000 0.247 303 R C 2.588 178.896 176.300 0.015 0.000 1.151 303 R CA 1.825 57.948 56.100 0.038 0.000 0.971 303 R CB -0.431 29.874 30.300 0.009 0.000 0.866 303 R HN 0.312 nan 8.270 nan 0.000 0.447 304 A N 0.115 122.906 122.820 -0.048 0.000 2.121 304 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 304 A C 1.931 179.527 177.584 0.020 0.000 1.154 304 A CA 0.877 52.838 52.037 -0.127 0.000 0.679 304 A CB -0.113 18.569 19.000 -0.530 0.000 0.795 304 A HN 0.369 nan 8.150 nan 0.000 0.458 305 L N -2.102 119.201 121.223 0.134 0.000 2.463 305 L HA 0.055 4.394 4.340 -0.001 0.000 0.219 305 L C 2.374 179.377 176.870 0.221 0.000 1.088 305 L CA 0.524 55.484 54.840 0.200 0.000 0.849 305 L CB 0.062 42.306 42.059 0.309 0.000 1.012 305 L HN 0.398 nan 8.230 nan 0.000 0.468 306 Q N -1.080 118.809 119.800 0.148 0.000 2.353 306 Q HA 0.178 4.518 4.340 -0.001 0.000 0.240 306 Q C 2.267 178.358 176.000 0.152 0.000 0.868 306 Q CA 0.591 56.482 55.803 0.147 0.000 0.944 306 Q CB 0.465 29.291 28.738 0.147 0.000 1.104 306 Q HN 0.412 nan 8.270 nan 0.000 0.531 307 A N 0.888 123.769 122.820 0.101 0.000 1.865 307 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 307 A C 2.195 179.830 177.584 0.085 0.000 1.191 307 A CA 2.041 54.123 52.037 0.075 0.000 0.623 307 A CB -0.627 18.394 19.000 0.036 0.000 0.826 307 A HN 0.223 nan 8.150 nan 0.000 0.444 308 S N -0.457 115.295 115.700 0.086 0.000 2.383 308 S HA 0.025 4.494 4.470 -0.001 0.000 0.227 308 S C 2.271 176.948 174.600 0.129 0.000 1.026 308 S CA 1.072 59.326 58.200 0.089 0.000 0.981 308 S CB -0.421 62.823 63.200 0.072 0.000 0.818 308 S HN 0.796 nan 8.310 nan 0.000 0.472 309 A N 1.404 124.323 122.820 0.164 0.000 1.877 309 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 309 A C 2.115 179.875 177.584 0.293 0.000 1.186 309 A CA 1.358 53.521 52.037 0.210 0.000 0.620 309 A CB -0.777 18.343 19.000 0.199 0.000 0.822 309 A HN 0.425 nan 8.150 nan 0.000 0.443 310 L N -0.119 121.280 121.223 0.293 0.000 2.012 310 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 310 L C 2.292 179.288 176.870 0.210 0.000 1.073 310 L CA 2.337 57.337 54.840 0.267 0.000 0.748 310 L CB -0.431 41.675 42.059 0.077 0.000 0.891 310 L HN 0.322 nan 8.230 nan 0.000 0.431 311 K N -0.746 119.732 120.400 0.129 0.000 2.026 311 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 311 K C 2.040 178.700 176.600 0.099 0.000 1.048 311 K CA 1.355 57.688 56.287 0.076 0.000 0.929 311 K CB -0.368 32.163 32.500 0.051 0.000 0.713 311 K HN 0.501 nan 8.250 nan 0.000 0.439 312 A N 0.643 123.551 122.820 0.147 0.000 1.969 312 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 312 A C 1.828 179.545 177.584 0.221 0.000 1.169 312 A CA 1.028 53.155 52.037 0.151 0.000 0.635 312 A CB -0.679 18.408 19.000 0.146 0.000 0.810 312 A HN 0.559 nan 8.150 nan 0.000 0.445 313 W N 0.396 121.748 121.300 0.087 0.000 2.352 313 W HA 0.072 4.731 4.660 -0.001 0.000 0.322 313 W C 1.613 178.174 176.519 0.071 0.000 1.208 313 W CA 2.219 59.631 57.345 0.112 0.000 1.286 313 W CB -0.828 28.737 29.460 0.175 0.000 1.167 313 W HN 0.747 nan 8.180 nan 0.000 0.469 314 G N -0.300 108.397 108.800 -0.172 0.000 2.203 314 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.263 314 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.263 314 G C 1.240 175.694 174.900 -0.743 0.000 1.012 314 G CA 1.182 46.054 45.100 -0.380 0.000 0.749 314 G HN 1.647 nan 8.290 nan 0.000 0.512 315 G N -1.482 106.301 108.800 -1.695 0.000 2.162 315 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 315 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 315 G C 0.262 174.709 174.900 -0.754 0.000 0.976 315 G CA 1.089 45.231 45.100 -1.596 0.000 0.655 315 G HN 1.063 nan 8.290 nan 0.000 0.533 316 K N 0.280 120.364 120.400 -0.527 0.000 2.263 316 K HA 0.387 4.706 4.320 -0.001 0.000 0.272 316 K C 1.175 177.902 176.600 0.213 0.000 1.033 316 K CA -0.670 55.564 56.287 -0.089 0.000 0.884 316 K CB 1.502 33.968 32.500 -0.057 0.000 1.107 316 K HN 0.092 nan 8.250 nan 0.000 0.460 317 K N 1.827 122.321 120.400 0.157 0.000 2.113 317 K HA -0.221 4.098 4.320 -0.001 0.000 0.208 317 K C 0.978 177.716 176.600 0.231 0.000 1.047 317 K CA 1.704 58.110 56.287 0.199 0.000 0.928 317 K CB 0.155 32.648 32.500 -0.012 0.000 0.716 317 K HN 0.479 nan 8.250 nan 0.000 0.446 318 E N 0.365 120.652 120.200 0.145 0.000 2.209 318 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 318 E C 0.785 177.477 176.600 0.152 0.000 0.993 318 E CA 1.134 57.607 56.400 0.121 0.000 0.819 318 E CB -0.149 29.595 29.700 0.073 0.000 0.745 318 E HN 0.386 nan 8.360 nan 0.000 0.477 319 N N -0.038 118.791 118.700 0.215 0.000 2.268 319 N HA 0.065 4.804 4.740 -0.001 0.000 0.204 319 N C 1.132 176.809 175.510 0.278 0.000 1.124 319 N CA -0.300 52.887 53.050 0.229 0.000 0.838 319 N CB 0.226 38.853 38.487 0.233 0.000 0.994 319 N HN 0.033 nan 8.380 nan 0.000 0.489 320 L N 1.528 122.922 121.223 0.285 0.000 1.990 320 L HA -0.201 4.138 4.340 -0.001 0.000 0.213 320 L C 2.012 178.954 176.870 0.121 0.000 1.072 320 L CA 1.974 56.945 54.840 0.217 0.000 0.755 320 L CB -0.224 41.968 42.059 0.222 0.000 0.889 320 L HN -0.119 nan 8.230 nan 0.000 0.432 321 K N -0.463 120.002 120.400 0.109 0.000 2.057 321 K HA 0.013 4.332 4.320 -0.001 0.000 0.206 321 K C 2.092 178.741 176.600 0.082 0.000 1.050 321 K CA 1.404 57.737 56.287 0.077 0.000 0.935 321 K CB -0.602 31.938 32.500 0.067 0.000 0.715 321 K HN 0.511 nan 8.250 nan 0.000 0.439 322 A N 0.596 123.476 122.820 0.100 0.000 1.902 322 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 322 A C 2.311 179.964 177.584 0.115 0.000 1.181 322 A CA 2.022 54.118 52.037 0.098 0.000 0.623 322 A CB -0.915 18.146 19.000 0.102 0.000 0.818 322 A HN 0.336 nan 8.150 nan 0.000 0.443 323 A N -0.752 122.158 122.820 0.151 0.000 1.898 323 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 323 A C 2.122 179.782 177.584 0.127 0.000 1.181 323 A CA 1.581 53.721 52.037 0.171 0.000 0.620 323 A CB -0.573 18.569 19.000 0.237 0.000 0.819 323 A HN 0.645 nan 8.150 nan 0.000 0.442 324 Q N -0.732 119.120 119.800 0.087 0.000 2.124 324 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 324 Q C 1.948 178.010 176.000 0.104 0.000 0.977 324 Q CA 1.257 57.117 55.803 0.095 0.000 0.850 324 Q CB -0.170 28.595 28.738 0.046 0.000 0.901 324 Q HN 0.552 nan 8.270 nan 0.000 0.429 325 E N 0.782 121.025 120.200 0.072 0.000 2.085 325 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 325 E C 1.909 178.535 176.600 0.043 0.000 0.994 325 E CA 1.000 57.426 56.400 0.045 0.000 0.801 325 E CB 0.014 29.740 29.700 0.044 0.000 0.743 325 E HN 0.324 nan 8.360 nan 0.000 0.453 326 E N -0.065 120.182 120.200 0.079 0.000 2.077 326 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 326 E C 2.026 178.683 176.600 0.095 0.000 0.989 326 E CA 0.768 57.218 56.400 0.083 0.000 0.800 326 E CB -0.577 29.188 29.700 0.108 0.000 0.746 326 E HN 0.383 nan 8.360 nan 0.000 0.452 327 Y N 1.584 121.885 120.300 0.003 0.000 2.163 327 Y HA -0.179 4.370 4.550 -0.001 0.000 0.288 327 Y C 2.237 178.120 175.900 -0.029 0.000 1.136 327 Y CA 1.001 59.090 58.100 -0.018 0.000 1.147 327 Y CB -0.499 37.936 38.460 -0.042 0.000 0.987 327 Y HN -0.199 nan 8.280 nan 0.000 0.509 328 V N 1.237 120.986 119.914 -0.276 0.000 2.282 328 V HA -0.369 3.750 4.120 -0.001 0.000 0.249 328 V C 2.387 178.342 176.094 -0.231 0.000 1.057 328 V CA 2.461 64.567 62.300 -0.323 0.000 1.032 328 V CB -0.710 31.024 31.823 -0.148 0.000 0.645 328 V HN 0.356 nan 8.190 nan 0.000 0.447 329 K N -0.493 119.834 120.400 -0.122 0.000 2.074 329 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 329 K C 2.408 178.935 176.600 -0.122 0.000 1.048 329 K CA 1.386 57.624 56.287 -0.081 0.000 0.926 329 K CB -0.226 32.260 32.500 -0.024 0.000 0.713 329 K HN 0.267 nan 8.250 nan 0.000 0.444 330 R N 0.198 120.613 120.500 -0.140 0.000 2.090 330 R HA 0.004 4.344 4.340 -0.001 0.000 0.228 330 R C 2.171 178.300 176.300 -0.285 0.000 1.110 330 R CA 1.271 57.267 56.100 -0.173 0.000 0.973 330 R CB -0.972 29.284 30.300 -0.073 0.000 0.869 330 R HN 0.238 nan 8.270 nan 0.000 0.440 331 A N 1.150 123.759 122.820 -0.351 0.000 1.902 331 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 331 A C 2.351 179.786 177.584 -0.249 0.000 1.181 331 A CA 1.087 52.913 52.037 -0.352 0.000 0.623 331 A CB -0.577 18.130 19.000 -0.487 0.000 0.818 331 A HN 0.188 nan 8.150 nan 0.000 0.443 332 L N -0.733 120.368 121.223 -0.203 0.000 2.046 332 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 332 L C 3.123 179.908 176.870 -0.142 0.000 1.077 332 L CA 1.110 55.876 54.840 -0.124 0.000 0.747 332 L CB -0.648 41.366 42.059 -0.076 0.000 0.896 332 L HN 0.441 nan 8.230 nan 0.000 0.432 333 A N 0.336 123.015 122.820 -0.236 0.000 1.883 333 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 333 A C 2.099 179.320 177.584 -0.605 0.000 1.186 333 A CA 2.029 53.757 52.037 -0.515 0.000 0.624 333 A CB -0.607 18.009 19.000 -0.640 0.000 0.822 333 A HN 0.454 nan 8.150 nan 0.000 0.444 334 N N -0.265 118.123 118.700 -0.520 0.000 2.188 334 N HA -0.107 4.632 4.740 -0.001 0.000 0.184 334 N C 2.037 177.414 175.510 -0.222 0.000 1.018 334 N CA 1.387 54.091 53.050 -0.578 0.000 0.858 334 N CB -0.373 37.358 38.487 -1.260 0.000 0.989 334 N HN 0.499 nan 8.380 nan 0.000 0.426 335 S N 0.946 116.593 115.700 -0.088 0.000 2.368 335 S HA 0.012 4.481 4.470 -0.001 0.000 0.225 335 S C 2.039 176.670 174.600 0.052 0.000 1.030 335 S CA 0.660 58.912 58.200 0.088 0.000 0.999 335 S CB -0.140 63.091 63.200 0.052 0.000 0.844 335 S HN 0.204 nan 8.310 nan 0.000 0.459 336 L N 0.925 122.155 121.223 0.012 0.000 2.056 336 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 336 L C 2.968 179.893 176.870 0.091 0.000 1.078 336 L CA 1.142 56.026 54.840 0.072 0.000 0.749 336 L CB -0.667 41.481 42.059 0.150 0.000 0.901 336 L HN 0.408 nan 8.230 nan 0.000 0.433 337 A N -0.028 122.811 122.820 0.031 0.000 1.933 337 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 337 A C 2.361 179.999 177.584 0.091 0.000 1.175 337 A CA 1.633 53.706 52.037 0.059 0.000 0.628 337 A CB -1.156 17.804 19.000 -0.067 0.000 0.814 337 A HN 0.712 nan 8.150 nan 0.000 0.444 338 C N -1.483 117.885 119.300 0.113 0.000 2.511 338 C HA 0.188 4.647 4.460 -0.001 0.000 0.277 338 C C 1.717 176.765 174.990 0.098 0.000 1.451 338 C CA 0.545 59.644 59.018 0.134 0.000 1.735 338 C CB -1.624 26.216 27.740 0.166 0.000 1.704 338 C HN 0.618 nan 8.230 nan 0.000 0.571 339 Q N 0.339 120.190 119.800 0.086 0.000 2.217 339 Q HA 0.277 4.616 4.340 -0.001 0.000 0.217 339 Q C 1.468 177.510 176.000 0.070 0.000 0.844 339 Q CA 0.420 56.264 55.803 0.069 0.000 0.957 339 Q CB 0.695 29.468 28.738 0.059 0.000 1.127 339 Q HN 0.759 nan 8.270 nan 0.000 0.503 340 G N 2.210 111.060 108.800 0.083 0.000 2.198 340 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 340 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 340 G C 0.398 175.343 174.900 0.075 0.000 1.025 340 G CA 0.656 45.804 45.100 0.079 0.000 0.769 340 G HN 0.291 nan 8.290 nan 0.000 0.507 341 K N -1.072 119.384 120.400 0.093 0.000 2.506 341 K HA 0.228 4.547 4.320 -0.001 0.000 0.204 341 K C -0.022 176.649 176.600 0.118 0.000 1.045 341 K CA -0.595 55.741 56.287 0.081 0.000 1.074 341 K CB 0.808 33.348 32.500 0.066 0.000 0.842 341 K HN 0.350 nan 8.250 nan 0.000 0.514 342 Y N 1.633 121.930 120.300 -0.005 0.000 2.327 342 Y HA 0.195 4.744 4.550 -0.001 0.000 0.336 342 Y C -0.644 175.242 175.900 -0.023 0.000 1.035 342 Y CA -0.196 57.894 58.100 -0.017 0.000 1.165 342 Y CB 1.054 39.500 38.460 -0.023 0.000 1.181 342 Y HN -0.155 nan 8.280 nan 0.000 0.494 343 T N 8.897 123.078 114.554 -0.622 0.000 2.864 343 T HA 0.342 4.691 4.350 -0.001 0.000 0.310 343 T C -2.366 171.820 174.700 -0.856 0.000 1.040 343 T CA -1.182 60.567 62.100 -0.584 0.000 0.977 343 T CB 0.970 69.682 68.868 -0.260 0.000 0.976 343 T HN 0.492 nan 8.240 nan 0.000 0.459 360 N N 0.894 119.520 118.700 -0.122 0.000 2.412 360 N HA -0.064 4.675 4.740 -0.001 0.000 0.184 360 N C 0.596 176.087 175.510 -0.033 0.000 1.101 360 N CA 0.307 53.305 53.050 -0.086 0.000 0.881 360 N CB -0.559 37.786 38.487 -0.238 0.000 0.969 360 N HN 0.765 nan 8.380 nan 0.000 0.459 361 H N 0.666 119.823 119.070 0.145 0.000 2.529 361 H HA 0.229 4.785 4.556 -0.001 0.000 0.277 361 H C 1.493 176.863 175.328 0.069 0.000 0.999 361 H CA 0.808 56.911 56.048 0.092 0.000 1.256 361 H CB 0.141 29.935 29.762 0.052 0.000 1.402 361 H HN 0.397 nan 8.280 nan 0.000 0.566 362 A N 0.220 123.120 122.820 0.133 0.000 2.238 362 A HA 0.098 4.417 4.320 -0.001 0.000 0.208 362 A C -0.042 177.387 177.584 -0.258 0.000 1.177 362 A CA 0.144 52.142 52.037 -0.066 0.000 0.804 362 A CB -0.342 18.569 19.000 -0.149 0.000 0.823 362 A HN 0.143 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.308 120.300 0.013 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 363 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758