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_C 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 XXXXXLFISN 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 0.000 177.108 177.300 -0.319 0.000 1.155 1 P CA 0.000 63.051 63.100 -0.082 0.000 0.800 1 P CB 0.000 31.639 31.700 -0.102 0.000 0.726 2 H N 0.419 119.484 119.070 -0.008 0.000 2.589 2 H HA 0.449 5.005 4.556 -0.000 0.000 0.335 2 H C -0.609 174.593 175.328 -0.211 0.000 1.019 2 H CA -0.527 55.464 56.048 -0.095 0.000 1.213 2 H CB 2.499 32.233 29.762 -0.046 0.000 1.472 2 H HN -0.052 nan 8.280 nan 0.000 0.508 3 S N 2.555 118.115 115.700 -0.232 0.000 2.505 3 S HA 0.117 4.587 4.470 -0.000 0.000 0.276 3 S C -0.434 173.847 174.600 -0.531 0.000 1.274 3 S CA -0.345 57.690 58.200 -0.275 0.000 1.053 3 S CB -0.270 62.824 63.200 -0.177 0.000 0.919 3 S HN 0.575 nan 8.310 nan 0.000 0.490 4 H N 4.260 123.270 119.070 -0.101 0.000 2.541 4 H HA 0.335 4.891 4.556 -0.000 0.000 0.246 4 H C -2.141 173.124 175.328 -0.105 0.000 1.341 4 H CA -1.420 54.580 56.048 -0.081 0.000 1.469 4 H CB 0.338 30.056 29.762 -0.073 0.000 1.472 4 H HN 0.506 nan 8.280 nan 0.000 0.503 5 P HA 0.004 nan 4.420 nan 0.000 0.261 5 P C 0.792 178.075 177.300 -0.028 0.000 1.183 5 P CA -0.007 63.061 63.100 -0.052 0.000 0.761 5 P CB 1.260 32.927 31.700 -0.055 0.000 0.785 6 A N 4.471 127.276 122.820 -0.025 0.000 1.978 6 A HA -0.034 4.285 4.320 -0.000 0.000 0.220 6 A C 1.043 178.618 177.584 -0.016 0.000 1.170 6 A CA 1.126 53.166 52.037 0.005 0.000 0.636 6 A CB -0.429 18.604 19.000 0.055 0.000 0.810 6 A HN 0.592 nan 8.150 nan 0.000 0.448 7 L N -0.579 120.614 121.223 -0.050 0.000 2.422 7 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 7 L C 0.206 177.014 176.870 -0.103 0.000 0.984 7 L CA -0.761 54.027 54.840 -0.087 0.000 0.819 7 L CB 2.298 44.264 42.059 -0.154 0.000 1.330 7 L HN 0.221 nan 8.230 nan 0.000 0.410 8 T N -1.928 112.574 114.554 -0.088 0.000 2.828 8 T HA 0.242 4.592 4.350 -0.000 0.000 0.290 8 T C -1.943 172.689 174.700 -0.113 0.000 1.019 8 T CA -1.433 60.619 62.100 -0.080 0.000 1.031 8 T CB 1.038 69.874 68.868 -0.053 0.000 1.001 8 T HN 0.349 nan 8.240 nan 0.000 0.531 9 P HA -0.090 nan 4.420 nan 0.000 0.217 9 P C 1.159 178.411 177.300 -0.080 0.000 1.148 9 P CA 1.095 64.140 63.100 -0.092 0.000 0.828 9 P CB 0.042 31.709 31.700 -0.056 0.000 0.783 10 E N -0.602 119.562 120.200 -0.059 0.000 2.072 10 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 10 E C 2.163 178.737 176.600 -0.043 0.000 0.982 10 E CA 1.066 57.442 56.400 -0.039 0.000 0.803 10 E CB -0.786 28.899 29.700 -0.026 0.000 0.755 10 E HN 0.381 nan 8.360 nan 0.000 0.453 11 Q N 0.445 120.207 119.800 -0.063 0.000 2.119 11 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 11 Q C 1.982 177.927 176.000 -0.090 0.000 0.972 11 Q CA 1.180 56.947 55.803 -0.060 0.000 0.847 11 Q CB -0.075 28.625 28.738 -0.064 0.000 0.903 11 Q HN 0.157 nan 8.270 nan 0.000 0.433 12 K N 0.833 121.108 120.400 -0.209 0.000 2.026 12 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 12 K C 2.093 178.678 176.600 -0.025 0.000 1.048 12 K CA 1.037 57.094 56.287 -0.383 0.000 0.929 12 K CB -0.067 32.003 32.500 -0.717 0.000 0.713 12 K HN 0.022 nan 8.250 nan 0.000 0.439 13 K N 1.421 121.815 120.400 -0.010 0.000 2.032 13 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 13 K C 2.120 178.763 176.600 0.071 0.000 1.048 13 K CA 1.731 58.046 56.287 0.047 0.000 0.927 13 K CB -0.006 32.502 32.500 0.013 0.000 0.712 13 K HN 0.167 nan 8.250 nan 0.000 0.441 14 E N 0.513 120.742 120.200 0.048 0.000 2.051 14 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 14 E C 2.185 178.838 176.600 0.089 0.000 0.991 14 E CA 1.161 57.595 56.400 0.056 0.000 0.799 14 E CB -0.041 29.680 29.700 0.036 0.000 0.748 14 E HN 0.317 nan 8.360 nan 0.000 0.449 15 L N 0.248 121.542 121.223 0.118 0.000 2.027 15 L HA -0.152 4.187 4.340 -0.000 0.000 0.206 15 L C 2.829 179.809 176.870 0.184 0.000 1.074 15 L CA 1.212 56.147 54.840 0.158 0.000 0.745 15 L CB -0.487 41.702 42.059 0.217 0.000 0.898 15 L HN 0.149 nan 8.230 nan 0.000 0.433 16 S N -0.258 115.607 115.700 0.274 0.000 2.368 16 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 16 S C 1.649 176.422 174.600 0.288 0.000 1.030 16 S CA 1.692 60.060 58.200 0.281 0.000 0.999 16 S CB -0.244 63.155 63.200 0.333 0.000 0.844 16 S HN 0.387 nan 8.310 nan 0.000 0.459 17 D N 1.287 121.793 120.400 0.176 0.000 2.104 17 D HA -0.070 4.569 4.640 -0.000 0.000 0.194 17 D C 1.879 178.243 176.300 0.106 0.000 0.994 17 D CA 1.300 55.372 54.000 0.121 0.000 0.830 17 D CB -0.507 40.333 40.800 0.065 0.000 0.959 17 D HN 0.470 nan 8.370 nan 0.000 0.452 18 I N 1.168 121.788 120.570 0.083 0.000 2.127 18 I HA -0.297 3.872 4.170 -0.000 0.000 0.241 18 I C 2.487 178.600 176.117 -0.007 0.000 1.075 18 I CA 1.357 62.687 61.300 0.050 0.000 1.334 18 I CB -0.283 37.758 38.000 0.070 0.000 1.040 18 I HN -0.061 nan 8.210 nan 0.000 0.405 19 A N -0.082 122.725 122.820 -0.022 0.000 1.902 19 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 19 A C 2.077 179.538 177.584 -0.204 0.000 1.181 19 A CA 1.925 53.875 52.037 -0.146 0.000 0.623 19 A CB -1.091 17.808 19.000 -0.169 0.000 0.818 19 A HN 0.475 nan 8.150 nan 0.000 0.443 20 H N -0.876 118.157 119.070 -0.063 0.000 2.423 20 H HA 0.025 4.581 4.556 -0.000 0.000 0.297 20 H C 2.363 177.650 175.328 -0.068 0.000 1.075 20 H CA 1.492 57.506 56.048 -0.058 0.000 1.342 20 H CB 0.020 29.762 29.762 -0.032 0.000 1.395 20 H HN 0.404 nan 8.280 nan 0.000 0.530 21 R N 0.084 120.609 120.500 0.042 0.000 2.081 21 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 21 R C 2.122 178.378 176.300 -0.074 0.000 1.131 21 R CA 1.491 57.587 56.100 -0.006 0.000 0.960 21 R CB -0.269 30.033 30.300 0.004 0.000 0.856 21 R HN 0.334 nan 8.270 nan 0.000 0.436 22 I N 0.608 121.089 120.570 -0.148 0.000 2.226 22 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 22 I C 1.824 177.790 176.117 -0.252 0.000 1.100 22 I CA 1.156 62.302 61.300 -0.257 0.000 1.374 22 I CB 0.000 37.724 38.000 -0.460 0.000 1.057 22 I HN 0.056 nan 8.210 nan 0.000 0.413 23 V N -1.802 117.983 119.914 -0.215 0.000 3.121 23 V HA 0.550 4.670 4.120 -0.000 0.000 0.344 23 V C 0.860 176.885 176.094 -0.115 0.000 1.390 23 V CA -0.705 61.473 62.300 -0.202 0.000 1.177 23 V CB -0.900 30.791 31.823 -0.220 0.000 1.163 23 V HN 0.147 nan 8.190 nan 0.000 0.484 24 A N 1.787 124.563 122.820 -0.075 0.000 2.586 24 A HA 0.420 4.740 4.320 -0.000 0.000 0.231 24 A C -1.912 175.656 177.584 -0.027 0.000 1.055 24 A CA -0.433 51.590 52.037 -0.023 0.000 0.756 24 A CB -0.738 18.254 19.000 -0.014 0.000 0.988 24 A HN 0.509 nan 8.150 nan 0.000 0.509 25 P HA 0.179 nan 4.420 nan 0.000 0.261 25 P C 1.035 178.338 177.300 0.004 0.000 1.173 25 P CA 2.026 65.129 63.100 0.005 0.000 0.760 25 P CB 0.328 32.036 31.700 0.013 0.000 0.783 26 G N 1.930 110.740 108.800 0.016 0.000 2.176 26 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 26 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 26 G C -0.015 174.906 174.900 0.036 0.000 0.979 26 G CA -0.134 44.988 45.100 0.036 0.000 0.641 26 G HN 0.549 nan 8.290 nan 0.000 0.530 27 K N 0.198 120.574 120.400 -0.039 0.000 2.203 27 K HA 0.676 4.995 4.320 -0.000 0.000 0.251 27 K C 0.426 176.787 176.600 -0.398 0.000 0.944 27 K CA -0.189 56.022 56.287 -0.127 0.000 0.829 27 K CB 2.180 34.609 32.500 -0.119 0.000 1.125 27 K HN 0.367 nan 8.250 nan 0.000 0.430 28 G N 1.301 109.641 108.800 -0.767 0.000 2.975 28 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 28 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 28 G C -1.205 173.180 174.900 -0.859 0.000 1.334 28 G CA -0.823 43.375 45.100 -1.503 0.000 0.843 28 G HN 0.443 nan 8.290 nan 0.000 0.548 29 I N 0.573 120.717 120.570 -0.710 0.000 2.404 29 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 29 I C -0.686 175.502 176.117 0.119 0.000 0.992 29 I CA -0.712 60.488 61.300 -0.167 0.000 1.149 29 I CB 1.982 39.918 38.000 -0.107 0.000 1.315 29 I HN 0.258 nan 8.210 nan 0.000 0.446 30 L N 7.190 128.527 121.223 0.189 0.000 2.325 30 L HA 0.458 4.797 4.340 -0.000 0.000 0.284 30 L C 0.341 177.294 176.870 0.139 0.000 1.089 30 L CA 0.067 55.032 54.840 0.209 0.000 0.836 30 L CB 0.582 42.738 42.059 0.161 0.000 1.184 30 L HN 0.685 nan 8.230 nan 0.000 0.444 31 A N 5.160 128.074 122.820 0.156 0.000 2.527 31 A HA 0.647 4.967 4.320 -0.000 0.000 0.313 31 A C 0.632 178.252 177.584 0.061 0.000 1.410 31 A CA 0.162 52.270 52.037 0.117 0.000 1.060 31 A CB -0.169 18.919 19.000 0.148 0.000 1.137 31 A HN 1.067 nan 8.150 nan 0.000 0.542 32 A N 3.020 125.846 122.820 0.010 0.000 2.793 32 A HA 0.399 4.719 4.320 -0.000 0.000 0.301 32 A C 0.423 178.008 177.584 0.003 0.000 1.172 32 A CA 0.125 52.141 52.037 -0.035 0.000 0.973 32 A CB -0.064 18.849 19.000 -0.145 0.000 1.164 32 A HN 0.722 nan 8.150 nan 0.000 0.542 33 D N -0.602 119.821 120.400 0.038 0.000 2.463 33 D HA 0.111 4.750 4.640 -0.000 0.000 0.224 33 D C -0.426 175.907 176.300 0.056 0.000 1.174 33 D CA -0.176 53.877 54.000 0.090 0.000 0.829 33 D CB -0.064 40.785 40.800 0.082 0.000 0.993 33 D HN 0.296 nan 8.370 nan 0.000 0.497 34 E N 1.203 121.390 120.200 -0.022 0.000 2.452 34 E HA 0.120 4.470 4.350 -0.000 0.000 0.261 34 E C 0.697 177.050 176.600 -0.411 0.000 0.987 34 E CA -0.055 56.268 56.400 -0.129 0.000 0.926 34 E CB 0.644 30.304 29.700 -0.066 0.000 0.934 34 E HN 0.294 nan 8.360 nan 0.000 0.452 35 S N 1.830 117.170 115.700 -0.600 0.000 2.587 35 S HA -0.015 4.454 4.470 -0.000 0.000 0.260 35 S C 1.090 175.304 174.600 -0.643 0.000 1.353 35 S CA -0.100 57.431 58.200 -1.115 0.000 0.995 35 S CB 0.844 63.699 63.200 -0.575 0.000 0.912 35 S HN 0.522 nan 8.310 nan 0.000 0.568 36 T N 1.889 116.120 114.554 -0.539 0.000 2.665 36 T HA -0.062 4.287 4.350 -0.000 0.000 0.268 36 T C 2.014 176.652 174.700 -0.103 0.000 1.035 36 T CA 1.895 63.899 62.100 -0.160 0.000 1.151 36 T CB -1.243 67.628 68.868 0.006 0.000 0.862 36 T HN 0.877 nan 8.240 nan 0.000 0.438 37 G N 0.278 109.013 108.800 -0.110 0.000 2.408 37 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.217 37 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.217 37 G C 1.847 176.703 174.900 -0.073 0.000 1.150 37 G CA 1.171 46.230 45.100 -0.069 0.000 0.776 37 G HN 0.526 nan 8.290 nan 0.000 0.542 38 S N 0.245 115.881 115.700 -0.107 0.000 2.348 38 S HA -0.135 4.334 4.470 -0.000 0.000 0.221 38 S C 2.352 176.913 174.600 -0.065 0.000 1.033 38 S CA 1.378 59.526 58.200 -0.087 0.000 1.010 38 S CB -0.299 62.837 63.200 -0.107 0.000 0.891 38 S HN 0.181 nan 8.310 nan 0.000 0.442 39 I N 1.865 122.394 120.570 -0.069 0.000 2.361 39 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 39 I C 2.410 178.518 176.117 -0.015 0.000 1.133 39 I CA 1.145 62.432 61.300 -0.022 0.000 1.413 39 I CB -0.733 37.279 38.000 0.021 0.000 1.073 39 I HN 0.376 nan 8.210 nan 0.000 0.424 40 A N -0.140 122.669 122.820 -0.019 0.000 1.908 40 A HA -0.278 4.041 4.320 -0.000 0.000 0.218 40 A C 2.393 179.959 177.584 -0.030 0.000 1.181 40 A CA 1.923 53.952 52.037 -0.013 0.000 0.627 40 A CB -0.582 18.410 19.000 -0.013 0.000 0.818 40 A HN 0.410 nan 8.150 nan 0.000 0.445 41 K N -1.178 119.200 120.400 -0.038 0.000 2.057 41 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 41 K C 2.334 178.903 176.600 -0.051 0.000 1.050 41 K CA 1.281 57.543 56.287 -0.042 0.000 0.935 41 K CB -0.123 32.353 32.500 -0.040 0.000 0.715 41 K HN 0.233 nan 8.250 nan 0.000 0.439 42 R N 0.999 121.465 120.500 -0.056 0.000 2.083 42 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 42 R C 2.144 178.383 176.300 -0.102 0.000 1.137 42 R CA 1.279 57.331 56.100 -0.080 0.000 0.951 42 R CB -0.649 29.593 30.300 -0.096 0.000 0.851 42 R HN 0.163 nan 8.270 nan 0.000 0.434 43 L N 0.068 121.241 121.223 -0.085 0.000 2.046 43 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 43 L C 2.637 179.446 176.870 -0.103 0.000 1.077 43 L CA 1.261 56.046 54.840 -0.091 0.000 0.747 43 L CB -0.638 41.402 42.059 -0.032 0.000 0.896 43 L HN 0.288 nan 8.230 nan 0.000 0.432 44 Q N 0.631 120.387 119.800 -0.074 0.000 2.077 44 Q HA -0.239 4.100 4.340 -0.000 0.000 0.206 44 Q C 2.405 178.359 176.000 -0.078 0.000 0.989 44 Q CA 2.455 58.217 55.803 -0.069 0.000 0.853 44 Q CB -0.197 28.510 28.738 -0.051 0.000 0.907 44 Q HN 0.607 nan 8.270 nan 0.000 0.418 45 S N 0.188 115.843 115.700 -0.075 0.000 2.442 45 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 45 S C 1.724 176.273 174.600 -0.084 0.000 1.007 45 S CA 1.226 59.383 58.200 -0.071 0.000 0.965 45 S CB -0.641 62.522 63.200 -0.061 0.000 0.773 45 S HN 0.529 nan 8.310 nan 0.000 0.504 46 I N -2.822 117.679 120.570 -0.116 0.000 3.877 46 I HA 0.641 4.811 4.170 -0.000 0.000 0.332 46 I C 1.037 177.045 176.117 -0.181 0.000 1.525 46 I CA -0.166 61.045 61.300 -0.148 0.000 1.146 46 I CB -0.238 37.656 38.000 -0.178 0.000 1.137 46 I HN 0.205 nan 8.210 nan 0.000 0.424 47 G N 1.535 110.250 108.800 -0.141 0.000 2.305 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.287 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.287 47 G C 0.076 174.879 174.900 -0.162 0.000 1.036 47 G CA 0.672 45.693 45.100 -0.131 0.000 0.887 47 G HN 0.510 nan 8.290 nan 0.000 0.505 48 T N 0.322 114.765 114.554 -0.185 0.000 2.823 48 T HA 0.479 4.829 4.350 -0.000 0.000 0.279 48 T C 0.267 174.901 174.700 -0.109 0.000 0.998 48 T CA -0.631 61.348 62.100 -0.202 0.000 0.994 48 T CB 1.782 70.438 68.868 -0.355 0.000 0.960 48 T HN 0.372 nan 8.240 nan 0.000 0.448 49 E N 2.136 122.289 120.200 -0.077 0.000 2.414 49 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 49 E C 0.184 176.783 176.600 -0.001 0.000 1.000 49 E CA -0.236 56.144 56.400 -0.033 0.000 0.914 49 E CB 0.380 30.067 29.700 -0.021 0.000 0.948 49 E HN 0.389 nan 8.360 nan 0.000 0.444 50 N N 2.765 121.469 118.700 0.007 0.000 2.549 50 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 50 N C -1.260 174.278 175.510 0.046 0.000 1.182 50 N CA -0.040 53.028 53.050 0.031 0.000 1.019 50 N CB 0.123 38.621 38.487 0.018 0.000 1.380 50 N HN 0.401 nan 8.380 nan 0.000 0.505 51 T N -0.831 113.766 114.554 0.071 0.000 2.932 51 T HA 0.274 4.624 4.350 -0.000 0.000 0.289 51 T C 0.894 175.660 174.700 0.110 0.000 1.039 51 T CA -0.806 61.341 62.100 0.078 0.000 1.024 51 T CB 1.689 70.599 68.868 0.069 0.000 1.090 51 T HN 0.256 nan 8.240 nan 0.000 0.496 52 E N 0.351 120.614 120.200 0.105 0.000 2.130 52 E HA -0.224 4.125 4.350 -0.000 0.000 0.196 52 E C 1.635 178.325 176.600 0.151 0.000 0.998 52 E CA 1.633 58.108 56.400 0.124 0.000 0.806 52 E CB 0.003 29.765 29.700 0.103 0.000 0.738 52 E HN 0.811 nan 8.360 nan 0.000 0.459 53 E N 1.003 121.288 120.200 0.141 0.000 2.051 53 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 53 E C 1.732 178.482 176.600 0.250 0.000 0.991 53 E CA 1.428 57.930 56.400 0.170 0.000 0.799 53 E CB -0.333 29.443 29.700 0.126 0.000 0.748 53 E HN 0.189 nan 8.360 nan 0.000 0.449 54 N N 0.391 119.238 118.700 0.245 0.000 2.166 54 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 54 N C 1.795 177.559 175.510 0.424 0.000 1.019 54 N CA 1.057 54.330 53.050 0.372 0.000 0.856 54 N CB -0.228 38.434 38.487 0.292 0.000 0.993 54 N HN 0.213 nan 8.380 nan 0.000 0.426 55 R N 0.674 121.354 120.500 0.299 0.000 2.066 55 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 55 R C 2.287 178.749 176.300 0.272 0.000 1.131 55 R CA 0.774 57.041 56.100 0.278 0.000 0.955 55 R CB -0.234 30.192 30.300 0.210 0.000 0.851 55 R HN 0.223 nan 8.270 nan 0.000 0.432 56 R N 0.304 120.966 120.500 0.271 0.000 2.073 56 R HA -0.167 4.172 4.340 -0.000 0.000 0.234 56 R C 2.144 178.611 176.300 0.277 0.000 1.134 56 R CA 1.599 57.881 56.100 0.304 0.000 0.952 56 R CB -0.338 30.100 30.300 0.230 0.000 0.850 56 R HN 0.155 nan 8.270 nan 0.000 0.433 57 F N 0.332 120.360 119.950 0.130 0.000 2.102 57 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 57 F C 2.133 177.811 175.800 -0.203 0.000 1.105 57 F CA 1.706 59.720 58.000 0.024 0.000 1.239 57 F CB -0.551 38.508 39.000 0.098 0.000 0.991 57 F HN 0.094 nan 8.300 nan 0.000 0.474 58 Y N 1.090 121.252 120.300 -0.229 0.000 2.165 58 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 58 Y C 2.454 178.091 175.900 -0.437 0.000 1.155 58 Y CA 1.851 59.620 58.100 -0.553 0.000 1.164 58 Y CB -0.622 37.666 38.460 -0.287 0.000 0.978 58 Y HN -0.093 nan 8.280 nan 0.000 0.513 59 R N 0.376 120.608 120.500 -0.447 0.000 2.075 59 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 59 R C 2.462 178.280 176.300 -0.802 0.000 1.126 59 R CA 1.643 57.376 56.100 -0.611 0.000 0.963 59 R CB -0.835 29.245 30.300 -0.366 0.000 0.858 59 R HN 0.580 nan 8.270 nan 0.000 0.435 60 Q N 0.361 119.786 119.800 -0.624 0.000 2.077 60 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 60 Q C 2.018 177.673 176.000 -0.576 0.000 0.989 60 Q CA 1.884 57.375 55.803 -0.521 0.000 0.853 60 Q CB -0.266 28.348 28.738 -0.207 0.000 0.907 60 Q HN 0.418 nan 8.270 nan 0.000 0.418 61 L N 0.278 121.063 121.223 -0.730 0.000 2.013 61 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 61 L C 2.230 178.790 176.870 -0.517 0.000 1.073 61 L CA 1.444 55.891 54.840 -0.655 0.000 0.753 61 L CB -0.220 41.372 42.059 -0.779 0.000 0.890 61 L HN 0.347 nan 8.230 nan 0.000 0.432 62 L N -0.715 120.098 121.223 -0.684 0.000 2.056 62 L HA -0.224 4.115 4.340 -0.000 0.000 0.207 62 L C 2.456 179.030 176.870 -0.493 0.000 1.078 62 L CA 1.149 55.544 54.840 -0.741 0.000 0.749 62 L CB -0.479 41.013 42.059 -0.945 0.000 0.901 62 L HN 0.326 nan 8.230 nan 0.000 0.433 63 L N -0.674 120.258 121.223 -0.486 0.000 2.313 63 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 63 L C 1.986 178.739 176.870 -0.196 0.000 1.119 63 L CA 1.332 55.964 54.840 -0.348 0.000 0.809 63 L CB -0.642 41.113 42.059 -0.506 0.000 0.933 63 L HN 0.418 nan 8.230 nan 0.000 0.449 64 T N -3.131 111.305 114.554 -0.197 0.000 3.174 64 T HA 0.477 4.827 4.350 -0.000 0.000 0.269 64 T C 0.663 175.320 174.700 -0.071 0.000 1.017 64 T CA -0.142 61.892 62.100 -0.111 0.000 0.899 64 T CB 0.099 68.899 68.868 -0.114 0.000 1.077 64 T HN 0.126 nan 8.240 nan 0.000 0.552 65 A N 2.399 125.201 122.820 -0.031 0.000 2.492 65 A HA 0.412 4.731 4.320 -0.000 0.000 0.236 65 A C 0.554 178.146 177.584 0.014 0.000 1.078 65 A CA -0.171 51.886 52.037 0.033 0.000 0.773 65 A CB -0.337 18.774 19.000 0.184 0.000 1.023 65 A HN 0.813 nan 8.150 nan 0.000 0.504 66 D N 0.147 120.549 120.400 0.003 0.000 2.354 66 D HA 0.078 4.718 4.640 -0.000 0.000 0.238 66 D C 0.035 176.329 176.300 -0.010 0.000 1.250 66 D CA -0.040 53.957 54.000 -0.005 0.000 0.911 66 D CB 0.391 41.188 40.800 -0.005 0.000 1.163 66 D HN 0.415 nan 8.370 nan 0.000 0.456 67 D N -0.538 119.857 120.400 -0.008 0.000 2.389 67 D HA -0.113 4.527 4.640 -0.000 0.000 0.221 67 D C 1.720 178.010 176.300 -0.016 0.000 0.974 67 D CA 0.561 54.556 54.000 -0.009 0.000 0.923 67 D CB -0.102 40.696 40.800 -0.005 0.000 0.892 67 D HN 0.412 nan 8.370 nan 0.000 0.518 68 R N 0.218 120.703 120.500 -0.025 0.000 2.152 68 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 68 R C 2.349 178.616 176.300 -0.054 0.000 1.117 68 R CA 0.931 57.009 56.100 -0.037 0.000 0.981 68 R CB -0.202 30.072 30.300 -0.043 0.000 0.870 68 R HN 0.243 nan 8.270 nan 0.000 0.451 69 V N -0.793 119.081 119.914 -0.067 0.000 2.667 69 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 69 V C 1.343 177.421 176.094 -0.027 0.000 1.065 69 V CA 1.449 63.700 62.300 -0.082 0.000 1.083 69 V CB -0.465 31.290 31.823 -0.113 0.000 0.692 69 V HN 0.124 nan 8.190 nan 0.000 0.468 70 N N 2.274 120.967 118.700 -0.012 0.000 2.037 70 N HA -0.107 4.633 4.740 -0.000 0.000 0.196 70 N C -0.342 175.169 175.510 0.000 0.000 1.034 70 N CA 2.435 55.485 53.050 -0.000 0.000 0.861 70 N CB -2.112 36.375 38.487 -0.000 0.000 1.039 70 N HN 0.503 nan 8.380 nan 0.000 0.427 71 P HA 0.104 nan 4.420 nan 0.000 0.234 71 P C 0.583 177.889 177.300 0.011 0.000 1.167 71 P CA 0.718 63.819 63.100 0.001 0.000 0.763 71 P CB -0.077 31.624 31.700 0.001 0.000 0.835 72 C N -0.923 118.388 119.300 0.019 0.000 2.551 72 C HA 0.227 4.687 4.460 -0.000 0.000 0.277 72 C C 1.143 176.196 174.990 0.105 0.000 1.349 72 C CA -0.063 58.997 59.018 0.070 0.000 1.750 72 C CB -0.362 27.396 27.740 0.031 0.000 2.058 72 C HN 0.084 nan 8.230 nan 0.000 0.518 73 I N 1.925 122.525 120.570 0.051 0.000 2.359 73 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 73 I C 1.228 177.337 176.117 -0.014 0.000 1.018 73 I CA 0.218 61.544 61.300 0.043 0.000 1.173 73 I CB 0.466 38.526 38.000 0.101 0.000 1.326 73 I HN 0.248 nan 8.210 nan 0.000 0.462 74 G N 4.664 113.411 108.800 -0.087 0.000 2.595 74 G HA2 0.300 4.259 3.960 -0.000 0.000 0.213 74 G HA3 0.300 4.259 3.960 -0.000 0.000 0.213 74 G C 0.606 175.464 174.900 -0.070 0.000 1.141 74 G CA 0.251 45.293 45.100 -0.097 0.000 0.806 74 G HN 0.686 nan 8.290 nan 0.000 0.530 75 G N -1.063 107.707 108.800 -0.051 0.000 2.706 75 G HA2 0.491 4.451 3.960 -0.000 0.000 0.297 75 G HA3 0.491 4.451 3.960 -0.000 0.000 0.297 75 G C -1.976 173.043 174.900 0.198 0.000 1.403 75 G CA -0.366 44.800 45.100 0.110 0.000 0.954 75 G HN 0.286 nan 8.290 nan 0.000 0.500 76 V N 1.979 122.049 119.914 0.260 0.000 2.483 76 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 76 V C -0.258 175.857 176.094 0.036 0.000 1.027 76 V CA -0.601 61.770 62.300 0.118 0.000 0.855 76 V CB 1.294 33.117 31.823 0.000 0.000 0.995 76 V HN 0.684 nan 8.190 nan 0.000 0.424 77 I N 5.454 126.046 120.570 0.036 0.000 2.353 77 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 77 I C -0.318 175.742 176.117 -0.096 0.000 0.992 77 I CA -0.216 61.014 61.300 -0.116 0.000 1.268 77 I CB 0.852 38.840 38.000 -0.019 0.000 1.387 77 I HN 0.320 nan 8.210 nan 0.000 0.478 78 L N 5.031 126.162 121.223 -0.153 0.000 2.330 78 L HA 0.538 4.877 4.340 -0.000 0.000 0.271 78 L C -0.379 176.480 176.870 -0.019 0.000 1.013 78 L CA -0.783 54.007 54.840 -0.085 0.000 0.816 78 L CB 1.847 43.824 42.059 -0.137 0.000 1.287 78 L HN 0.460 nan 8.230 nan 0.000 0.435 79 F N 0.145 120.051 119.950 -0.074 0.000 2.382 79 F HA 0.159 4.686 4.527 -0.000 0.000 0.331 79 F C 1.556 177.361 175.800 0.009 0.000 1.121 79 F CA 0.114 58.104 58.000 -0.017 0.000 1.183 79 F CB 0.700 39.716 39.000 0.027 0.000 1.207 79 F HN 0.551 nan 8.300 nan 0.000 0.555 80 H N 1.800 120.363 119.070 -0.845 0.000 2.292 80 H HA -0.254 4.302 4.556 -0.000 0.000 0.292 80 H C 2.164 177.406 175.328 -0.143 0.000 1.100 80 H CA 2.653 58.418 56.048 -0.471 0.000 1.238 80 H CB -0.154 29.322 29.762 -0.478 0.000 1.355 80 H HN 0.828 nan 8.280 nan 0.000 0.484 81 E N -0.910 119.259 120.200 -0.052 0.000 2.070 81 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 81 E C 1.947 178.642 176.600 0.159 0.000 1.004 81 E CA 2.089 58.611 56.400 0.204 0.000 0.805 81 E CB -0.127 29.796 29.700 0.370 0.000 0.744 81 E HN 0.623 nan 8.360 nan 0.000 0.451 82 T N 1.475 116.129 114.554 0.167 0.000 2.833 82 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 82 T C 1.798 176.544 174.700 0.076 0.000 1.054 82 T CA 0.986 63.201 62.100 0.191 0.000 1.135 82 T CB -0.269 68.708 68.868 0.183 0.000 0.869 82 T HN 0.127 nan 8.240 nan 0.000 0.466 83 L N 0.317 121.434 121.223 -0.177 0.000 2.187 83 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 83 L C 1.297 177.782 176.870 -0.641 0.000 1.100 83 L CA 1.662 56.228 54.840 -0.456 0.000 0.765 83 L CB -0.503 41.114 42.059 -0.737 0.000 0.904 83 L HN 0.308 nan 8.230 nan 0.000 0.437 84 Y N -1.454 118.789 120.300 -0.096 0.000 2.458 84 Y HA 0.297 4.846 4.550 -0.000 0.000 0.256 84 Y C 1.029 176.859 175.900 -0.117 0.000 1.159 84 Y CA -0.580 57.461 58.100 -0.098 0.000 1.261 84 Y CB -0.228 38.171 38.460 -0.102 0.000 1.119 84 Y HN 0.227 nan 8.280 nan 0.000 0.524 85 Q N 0.707 120.453 119.800 -0.090 0.000 2.256 85 Q HA 0.389 4.728 4.340 -0.000 0.000 0.232 85 Q C -0.492 175.061 176.000 -0.744 0.000 0.965 85 Q CA -0.493 55.122 55.803 -0.315 0.000 0.908 85 Q CB 1.278 29.875 28.738 -0.235 0.000 1.209 85 Q HN 0.139 nan 8.270 nan 0.000 0.489 86 K N 0.108 120.031 120.400 -0.795 0.000 2.328 86 K HA 0.618 4.938 4.320 -0.000 0.000 0.246 86 K C -0.960 175.167 176.600 -0.788 0.000 0.955 86 K CA -0.681 55.170 56.287 -0.725 0.000 0.817 86 K CB 1.868 34.187 32.500 -0.301 0.000 1.208 86 K HN 0.638 nan 8.250 nan 0.000 0.432 87 A N 1.002 123.579 122.820 -0.404 0.000 2.327 87 A HA 0.047 4.367 4.320 -0.000 0.000 0.255 87 A C 0.463 178.032 177.584 -0.026 0.000 1.099 87 A CA -0.083 51.954 52.037 0.000 0.000 0.801 87 A CB 0.069 19.158 19.000 0.148 0.000 1.062 87 A HN 0.848 nan 8.150 nan 0.000 0.496 88 D N 0.261 120.680 120.400 0.032 0.000 2.182 88 D HA -0.162 4.477 4.640 -0.000 0.000 0.201 88 D C 1.058 177.369 176.300 0.019 0.000 0.986 88 D CA 1.891 55.913 54.000 0.037 0.000 0.847 88 D CB -0.243 40.598 40.800 0.069 0.000 0.942 88 D HN 0.740 nan 8.370 nan 0.000 0.467 89 D N -0.941 119.468 120.400 0.015 0.000 2.363 89 D HA 0.060 4.699 4.640 -0.000 0.000 0.226 89 D C 1.552 177.850 176.300 -0.004 0.000 1.020 89 D CA 0.907 54.913 54.000 0.009 0.000 0.892 89 D CB -0.262 40.546 40.800 0.013 0.000 0.900 89 D HN 0.247 nan 8.370 nan 0.000 0.531 90 G N 0.135 108.922 108.800 -0.022 0.000 2.199 90 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 90 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 90 G C 0.275 175.145 174.900 -0.050 0.000 0.982 90 G CA -0.134 44.943 45.100 -0.038 0.000 0.632 90 G HN 0.447 nan 8.290 nan 0.000 0.529 91 R N 1.371 121.850 120.500 -0.035 0.000 2.449 91 R HA 0.338 4.677 4.340 -0.000 0.000 0.296 91 R C -2.322 173.941 176.300 -0.062 0.000 1.047 91 R CA -1.389 54.696 56.100 -0.025 0.000 1.018 91 R CB 0.324 30.630 30.300 0.010 0.000 0.962 91 R HN 0.144 nan 8.270 nan 0.000 0.428 92 P HA -0.117 nan 4.420 nan 0.000 0.264 92 P C 0.278 177.583 177.300 0.009 0.000 1.183 92 P CA 0.245 63.292 63.100 -0.088 0.000 0.763 92 P CB 0.316 31.987 31.700 -0.049 0.000 0.807 93 F N 4.230 124.132 119.950 -0.081 0.000 2.120 93 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 93 F C -0.427 175.311 175.800 -0.103 0.000 1.095 93 F CA 1.648 59.589 58.000 -0.098 0.000 1.249 93 F CB -2.831 36.100 39.000 -0.115 0.000 0.995 93 F HN 0.424 nan 8.300 nan 0.000 0.480 94 P HA -0.217 nan 4.420 nan 0.000 0.216 94 P C 1.747 179.051 177.300 0.008 0.000 1.150 94 P CA 1.691 64.784 63.100 -0.011 0.000 0.837 94 P CB -0.205 31.458 31.700 -0.062 0.000 0.786 95 Q N -0.277 119.534 119.800 0.019 0.000 2.079 95 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 95 Q C 1.941 177.958 176.000 0.028 0.000 0.974 95 Q CA 1.316 57.131 55.803 0.019 0.000 0.840 95 Q CB -0.402 28.344 28.738 0.014 0.000 0.898 95 Q HN 0.012 nan 8.270 nan 0.000 0.430 96 V N 1.178 121.125 119.914 0.054 0.000 2.255 96 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 96 V C 2.292 178.393 176.094 0.012 0.000 1.051 96 V CA 1.930 64.257 62.300 0.046 0.000 1.018 96 V CB -0.547 31.333 31.823 0.095 0.000 0.641 96 V HN 0.389 nan 8.190 nan 0.000 0.445 97 I N -0.622 119.949 120.570 0.001 0.000 2.163 97 I HA -0.276 3.893 4.170 -0.000 0.000 0.243 97 I C 2.592 178.714 176.117 0.008 0.000 1.085 97 I CA 1.761 63.055 61.300 -0.010 0.000 1.347 97 I CB -0.457 37.529 38.000 -0.024 0.000 1.044 97 I HN 0.241 nan 8.210 nan 0.000 0.408 98 K N 0.615 121.022 120.400 0.012 0.000 2.057 98 K HA -0.166 4.153 4.320 -0.000 0.000 0.207 98 K C 2.315 178.924 176.600 0.014 0.000 1.049 98 K CA 1.876 58.172 56.287 0.016 0.000 0.931 98 K CB -0.237 32.272 32.500 0.016 0.000 0.714 98 K HN 0.413 nan 8.250 nan 0.000 0.440 99 S N 1.205 116.912 115.700 0.012 0.000 2.419 99 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 99 S C 1.467 176.072 174.600 0.009 0.000 1.019 99 S CA 1.146 59.352 58.200 0.010 0.000 0.982 99 S CB -0.155 63.052 63.200 0.011 0.000 0.789 99 S HN 0.230 nan 8.310 nan 0.000 0.490 100 K N 0.768 121.173 120.400 0.008 0.000 2.417 100 K HA 0.321 4.641 4.320 -0.000 0.000 0.196 100 K C 1.054 177.660 176.600 0.010 0.000 1.023 100 K CA 0.313 56.604 56.287 0.007 0.000 1.122 100 K CB -0.048 32.456 32.500 0.007 0.000 0.850 100 K HN 0.523 nan 8.250 nan 0.000 0.521 101 G N 1.199 110.006 108.800 0.011 0.000 2.147 101 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.244 101 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.244 101 G C 0.235 175.144 174.900 0.015 0.000 1.005 101 G CA -0.122 44.985 45.100 0.011 0.000 0.713 101 G HN 0.469 nan 8.290 nan 0.000 0.515 102 G N -1.103 107.710 108.800 0.022 0.000 2.389 102 G HA2 0.685 4.644 3.960 -0.000 0.000 0.317 102 G HA3 0.685 4.644 3.960 -0.000 0.000 0.317 102 G C 0.022 174.958 174.900 0.060 0.000 1.137 102 G CA -0.122 45.000 45.100 0.037 0.000 0.870 102 G HN 0.877 nan 8.290 nan 0.000 0.496 103 V N 1.290 121.265 119.914 0.103 0.000 2.546 103 V HA 0.232 4.352 4.120 -0.000 0.000 0.284 103 V C 0.383 176.636 176.094 0.265 0.000 1.050 103 V CA -0.601 61.807 62.300 0.181 0.000 0.981 103 V CB 1.487 33.430 31.823 0.200 0.000 0.990 103 V HN 0.473 nan 8.190 nan 0.000 0.474 104 V N 3.910 123.894 119.914 0.116 0.000 2.461 104 V HA 0.641 4.760 4.120 -0.000 0.000 0.275 104 V C 0.820 176.648 176.094 -0.444 0.000 1.047 104 V CA 0.027 62.278 62.300 -0.081 0.000 0.955 104 V CB 1.094 32.855 31.823 -0.104 0.000 0.988 104 V HN 1.017 nan 8.190 nan 0.000 0.471 105 G N 3.526 111.755 108.800 -0.951 0.000 2.454 105 G HA2 0.725 4.685 3.960 -0.000 0.000 0.329 105 G HA3 0.725 4.685 3.960 -0.000 0.000 0.329 105 G C -1.465 172.990 174.900 -0.741 0.000 1.177 105 G CA -0.543 43.597 45.100 -1.600 0.000 0.951 105 G HN 0.595 nan 8.290 nan 0.000 0.485 106 I N -0.276 119.940 120.570 -0.589 0.000 2.534 106 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 106 I C -0.151 175.811 176.117 -0.259 0.000 1.077 106 I CA -1.180 59.845 61.300 -0.458 0.000 1.051 106 I CB 2.013 39.566 38.000 -0.745 0.000 1.234 106 I HN 0.421 nan 8.210 nan 0.000 0.425 107 K N 6.112 126.417 120.400 -0.158 0.000 2.378 107 K HA 0.310 4.629 4.320 -0.000 0.000 0.288 107 K C 0.539 177.125 176.600 -0.022 0.000 1.057 107 K CA 0.140 56.405 56.287 -0.036 0.000 0.971 107 K CB 0.671 33.197 32.500 0.043 0.000 0.975 107 K HN 0.615 nan 8.250 nan 0.000 0.475 108 V N 0.346 120.299 119.914 0.064 0.000 3.635 108 V HA 0.076 4.196 4.120 -0.000 0.000 0.266 108 V C 0.253 176.402 176.094 0.092 0.000 1.316 108 V CA 0.234 62.639 62.300 0.176 0.000 1.060 108 V CB -0.584 31.456 31.823 0.363 0.000 0.820 108 V HN 0.858 nan 8.190 nan 0.000 0.447 109 D N 0.965 121.271 120.400 -0.156 0.000 2.361 109 D HA 0.139 4.779 4.640 -0.000 0.000 0.239 109 D C 0.319 176.402 176.300 -0.361 0.000 1.200 109 D CA -0.128 53.475 54.000 -0.661 0.000 0.915 109 D CB 0.560 40.595 40.800 -1.275 0.000 1.170 109 D HN 0.278 nan 8.370 nan 0.000 0.444 110 K N 0.577 120.743 120.400 -0.389 0.000 2.726 110 K HA 0.414 4.733 4.320 -0.000 0.000 0.209 110 K C 0.116 176.603 176.600 -0.189 0.000 1.082 110 K CA -0.253 55.921 56.287 -0.188 0.000 1.081 110 K CB 0.635 33.073 32.500 -0.104 0.000 0.830 110 K HN 0.739 nan 8.250 nan 0.000 0.470 111 G N 0.867 109.508 108.800 -0.266 0.000 2.707 111 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 111 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 111 G C -0.347 174.438 174.900 -0.191 0.000 1.315 111 G CA -0.586 44.397 45.100 -0.194 0.000 0.832 111 G HN 0.186 nan 8.290 nan 0.000 0.573 112 V N -1.586 118.250 119.914 -0.130 0.000 2.732 112 V HA 0.829 4.949 4.120 -0.000 0.000 0.297 112 V C 1.001 177.062 176.094 -0.055 0.000 1.060 112 V CA 0.158 62.405 62.300 -0.089 0.000 1.038 112 V CB 1.077 32.861 31.823 -0.064 0.000 1.003 112 V HN 2.216 nan 8.190 nan 0.000 0.481 113 V N 0.685 120.580 119.914 -0.032 0.000 2.876 113 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 113 V C -2.664 173.428 176.094 -0.003 0.000 1.085 113 V CA -2.386 59.905 62.300 -0.014 0.000 0.945 113 V CB 1.749 33.568 31.823 -0.006 0.000 1.017 113 V HN 0.865 nan 8.190 nan 0.000 0.428 114 P HA 0.294 nan 4.420 nan 0.000 0.271 114 P C -0.660 176.647 177.300 0.011 0.000 1.216 114 P CA -0.065 63.038 63.100 0.006 0.000 0.771 114 P CB 0.952 32.654 31.700 0.005 0.000 0.864 115 L N 2.635 123.866 121.223 0.014 0.000 2.283 115 L HA 0.349 4.689 4.340 -0.000 0.000 0.287 115 L C 1.082 177.962 176.870 0.016 0.000 1.073 115 L CA -0.721 54.130 54.840 0.018 0.000 0.822 115 L CB 0.617 42.688 42.059 0.020 0.000 1.186 115 L HN 0.418 nan 8.230 nan 0.000 0.436 116 A N 2.735 125.564 122.820 0.015 0.000 2.498 116 A HA 0.460 4.779 4.320 -0.000 0.000 0.239 116 A C 1.265 178.857 177.584 0.015 0.000 1.068 116 A CA 0.591 52.636 52.037 0.014 0.000 0.766 116 A CB 0.144 19.151 19.000 0.013 0.000 1.003 116 A HN 1.107 nan 8.150 nan 0.000 0.497 117 G N 1.029 109.837 108.800 0.014 0.000 2.159 117 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.256 117 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.256 117 G C 0.489 175.400 174.900 0.018 0.000 0.977 117 G CA 1.241 46.350 45.100 0.014 0.000 0.652 117 G HN 2.194 nan 8.290 nan 0.000 0.531 118 T N -2.520 112.047 114.554 0.022 0.000 2.949 118 T HA 0.549 4.898 4.350 -0.000 0.000 0.287 118 T C 0.239 174.961 174.700 0.036 0.000 1.034 118 T CA -0.111 62.007 62.100 0.030 0.000 1.018 118 T CB 1.798 70.682 68.868 0.027 0.000 1.135 118 T HN 0.243 nan 8.240 nan 0.000 0.532 119 N N 0.337 119.067 118.700 0.049 0.000 3.050 119 N HA 0.248 4.987 4.740 -0.000 0.000 0.289 119 N C 1.190 176.718 175.510 0.030 0.000 1.209 119 N CA 0.423 53.502 53.050 0.049 0.000 1.154 119 N CB -0.847 37.685 38.487 0.075 0.000 1.444 119 N HN 1.155 nan 8.380 nan 0.000 0.529 120 G N 1.596 110.410 108.800 0.023 0.000 2.179 120 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 120 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 120 G C -0.174 174.734 174.900 0.013 0.000 1.010 120 G CA 0.179 45.288 45.100 0.015 0.000 0.736 120 G HN 0.632 nan 8.290 nan 0.000 0.513 121 E N 0.175 120.385 120.200 0.017 0.000 2.318 121 E HA 0.583 4.932 4.350 -0.000 0.000 0.265 121 E C 0.708 177.315 176.600 0.012 0.000 1.069 121 E CA 0.213 56.622 56.400 0.015 0.000 0.893 121 E CB 0.919 30.630 29.700 0.019 0.000 1.076 121 E HN 0.436 nan 8.360 nan 0.000 0.414 122 T N -1.766 112.794 114.554 0.010 0.000 2.916 122 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 122 T C -0.126 174.584 174.700 0.017 0.000 1.064 122 T CA -0.817 61.288 62.100 0.008 0.000 1.011 122 T CB 1.971 70.837 68.868 -0.004 0.000 1.152 122 T HN 0.350 nan 8.240 nan 0.000 0.510 123 T N -0.166 114.401 114.554 0.023 0.000 2.841 123 T HA 0.701 5.051 4.350 -0.000 0.000 0.276 123 T C -0.763 173.956 174.700 0.030 0.000 1.003 123 T CA -0.431 61.696 62.100 0.045 0.000 0.995 123 T CB 1.444 70.350 68.868 0.063 0.000 1.260 123 T HN 0.835 nan 8.240 nan 0.000 0.581 124 T N 1.967 116.568 114.554 0.078 0.000 2.863 124 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 124 T C -0.652 174.088 174.700 0.067 0.000 1.009 124 T CA -0.717 61.364 62.100 -0.033 0.000 0.989 124 T CB 1.530 70.288 68.868 -0.183 0.000 1.004 124 T HN 0.705 nan 8.240 nan 0.000 0.455 125 Q N 0.812 120.558 119.800 -0.089 0.000 2.240 125 Q HA 0.771 5.111 4.340 -0.000 0.000 0.260 125 Q C 0.529 176.431 176.000 -0.164 0.000 1.018 125 Q CA -0.965 54.842 55.803 0.007 0.000 0.898 125 Q CB 1.421 30.159 28.738 0.000 0.000 1.301 125 Q HN 0.849 nan 8.270 nan 0.000 0.469 126 G N -0.255 108.606 108.800 0.101 0.000 2.370 126 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.174 126 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.174 126 G C 0.376 175.542 174.900 0.444 0.000 1.002 126 G CA 0.023 45.208 45.100 0.143 0.000 0.730 126 G HN 0.493 nan 8.290 nan 0.000 0.497 127 L N 0.757 122.246 121.223 0.444 0.000 2.313 127 L HA 0.194 4.534 4.340 -0.000 0.000 0.214 127 L C 0.381 177.354 176.870 0.172 0.000 1.119 127 L CA 0.354 55.364 54.840 0.284 0.000 0.809 127 L CB -0.228 41.936 42.059 0.176 0.000 0.933 127 L HN 0.063 nan 8.230 nan 0.000 0.449 128 D N 1.174 121.658 120.400 0.140 0.000 2.371 128 D HA 0.240 4.879 4.640 -0.000 0.000 0.256 128 D C 1.216 177.561 176.300 0.074 0.000 1.193 128 D CA 0.885 54.937 54.000 0.087 0.000 0.881 128 D CB 1.062 41.900 40.800 0.064 0.000 1.143 128 D HN 0.235 nan 8.370 nan 0.000 0.473 129 G N 2.027 110.860 108.800 0.056 0.000 2.187 129 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.261 129 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.261 129 G C 0.998 175.930 174.900 0.053 0.000 1.000 129 G CA 0.535 45.659 45.100 0.039 0.000 0.718 129 G HN 0.509 nan 8.290 nan 0.000 0.519 130 L N 0.926 122.205 121.223 0.094 0.000 2.083 130 L HA 0.084 4.424 4.340 -0.000 0.000 0.209 130 L C 2.711 179.639 176.870 0.095 0.000 1.083 130 L CA 2.993 57.914 54.840 0.135 0.000 0.752 130 L CB -0.791 41.388 42.059 0.200 0.000 0.899 130 L HN 0.380 nan 8.230 nan 0.000 0.433 131 S N -0.711 115.025 115.700 0.060 0.000 2.359 131 S HA -0.218 4.251 4.470 -0.000 0.000 0.224 131 S C 1.842 176.455 174.600 0.022 0.000 1.035 131 S CA 1.660 59.883 58.200 0.039 0.000 1.018 131 S CB -0.193 63.023 63.200 0.026 0.000 0.876 131 S HN 0.612 nan 8.310 nan 0.000 0.448 132 E N 0.811 121.015 120.200 0.005 0.000 2.106 132 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 132 E C 2.345 178.907 176.600 -0.064 0.000 0.984 132 E CA 0.827 57.214 56.400 -0.022 0.000 0.806 132 E CB -0.151 29.534 29.700 -0.025 0.000 0.750 132 E HN 0.455 nan 8.360 nan 0.000 0.458 133 R N -0.149 120.307 120.500 -0.074 0.000 2.073 133 R HA -0.098 4.241 4.340 -0.000 0.000 0.234 133 R C 2.372 178.545 176.300 -0.211 0.000 1.134 133 R CA 1.481 57.451 56.100 -0.217 0.000 0.952 133 R CB -0.744 29.492 30.300 -0.106 0.000 0.850 133 R HN 0.255 nan 8.270 nan 0.000 0.433 134 C N 0.248 119.579 119.300 0.052 0.000 2.413 134 C HA -0.134 4.325 4.460 -0.000 0.000 0.276 134 C C 2.979 178.025 174.990 0.094 0.000 1.236 134 C CA 0.907 60.019 59.018 0.156 0.000 1.735 134 C CB -1.069 26.753 27.740 0.136 0.000 2.031 134 C HN 0.622 nan 8.230 nan 0.000 0.474 135 A N -0.279 122.561 122.820 0.034 0.000 1.908 135 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 135 A C 2.055 179.650 177.584 0.018 0.000 1.181 135 A CA 2.298 54.350 52.037 0.025 0.000 0.627 135 A CB -0.664 18.341 19.000 0.008 0.000 0.818 135 A HN 0.619 nan 8.150 nan 0.000 0.445 136 Q N -1.281 118.499 119.800 -0.034 0.000 2.046 136 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 136 Q C 1.772 177.802 176.000 0.049 0.000 0.975 136 Q CA 1.894 57.672 55.803 -0.040 0.000 0.836 136 Q CB -0.574 28.083 28.738 -0.136 0.000 0.896 136 Q HN 0.668 nan 8.270 nan 0.000 0.428 137 Y N 0.533 120.878 120.300 0.075 0.000 2.165 137 Y HA -0.188 4.361 4.550 -0.000 0.000 0.286 137 Y C 2.226 178.129 175.900 0.006 0.000 1.155 137 Y CA 1.575 59.698 58.100 0.038 0.000 1.164 137 Y CB -0.687 37.790 38.460 0.027 0.000 0.978 137 Y HN 0.144 nan 8.280 nan 0.000 0.513 138 K N 0.803 121.307 120.400 0.174 0.000 2.032 138 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 138 K C 1.921 178.564 176.600 0.073 0.000 1.048 138 K CA 1.709 58.056 56.287 0.099 0.000 0.927 138 K CB -0.181 32.367 32.500 0.080 0.000 0.712 138 K HN 0.156 nan 8.250 nan 0.000 0.441 139 K N 0.122 120.564 120.400 0.070 0.000 2.097 139 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 139 K C 1.041 177.678 176.600 0.061 0.000 1.049 139 K CA 1.520 57.840 56.287 0.056 0.000 0.933 139 K CB -0.055 32.474 32.500 0.049 0.000 0.717 139 K HN 0.235 nan 8.250 nan 0.000 0.442 140 D N -0.854 119.598 120.400 0.086 0.000 2.349 140 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 140 D C 0.949 177.244 176.300 -0.008 0.000 1.029 140 D CA 0.800 54.840 54.000 0.067 0.000 0.879 140 D CB 0.705 41.592 40.800 0.145 0.000 0.906 140 D HN 0.445 nan 8.370 nan 0.000 0.528 141 G N -0.064 108.740 108.800 0.008 0.000 2.179 141 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.220 141 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.220 141 G C 0.464 175.346 174.900 -0.031 0.000 0.990 141 G CA -0.011 45.081 45.100 -0.013 0.000 0.646 141 G HN 0.574 nan 8.290 nan 0.000 0.517 142 A N 0.061 122.858 122.820 -0.038 0.000 2.354 142 A HA 0.659 4.978 4.320 -0.000 0.000 0.269 142 A C 0.694 178.274 177.584 -0.005 0.000 1.109 142 A CA 0.466 52.452 52.037 -0.084 0.000 0.800 142 A CB 0.538 19.442 19.000 -0.161 0.000 1.045 142 A HN 0.131 nan 8.150 nan 0.000 0.489 143 D N 0.111 120.526 120.400 0.025 0.000 2.500 143 D HA 0.202 4.842 4.640 -0.000 0.000 0.218 143 D C -0.516 175.913 176.300 0.214 0.000 1.140 143 D CA 0.685 54.755 54.000 0.117 0.000 0.830 143 D CB 0.444 41.327 40.800 0.137 0.000 1.055 143 D HN 0.533 nan 8.370 nan 0.000 0.512 144 F N 0.346 120.300 119.950 0.007 0.000 2.613 144 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 144 F C -1.366 174.454 175.800 0.034 0.000 1.075 144 F CA -1.472 56.538 58.000 0.016 0.000 0.945 144 F CB 1.292 40.293 39.000 0.002 0.000 1.310 144 F HN -0.187 nan 8.300 nan 0.000 0.467 145 A N 2.051 125.008 122.820 0.229 0.000 2.435 145 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 145 A C -1.568 176.215 177.584 0.333 0.000 1.147 145 A CA -1.045 51.101 52.037 0.182 0.000 0.775 145 A CB 1.950 21.130 19.000 0.300 0.000 1.340 145 A HN 0.992 nan 8.150 nan 0.000 0.427 146 K N 0.566 121.115 120.400 0.248 0.000 2.378 146 K HA 0.485 4.805 4.320 -0.000 0.000 0.252 146 K C -1.919 174.745 176.600 0.107 0.000 0.931 146 K CA -0.435 55.977 56.287 0.208 0.000 0.794 146 K CB 1.608 34.181 32.500 0.121 0.000 1.181 146 K HN 0.746 nan 8.250 nan 0.000 0.425 147 W N 6.191 127.295 121.300 -0.327 0.000 2.830 147 W HA 0.369 5.029 4.660 -0.000 0.000 0.335 147 W C -1.671 174.660 176.519 -0.313 0.000 1.043 147 W CA -0.685 56.321 57.345 -0.565 0.000 1.239 147 W CB 1.492 30.026 29.460 -1.543 0.000 1.378 147 W HN 0.688 nan 8.180 nan 0.000 0.456 148 R N 5.313 125.677 120.500 -0.226 0.000 2.229 148 R HA 0.549 4.889 4.340 -0.000 0.000 0.332 148 R C -1.067 175.165 176.300 -0.114 0.000 0.989 148 R CA -0.007 56.031 56.100 -0.103 0.000 0.842 148 R CB 0.637 30.875 30.300 -0.103 0.000 1.119 148 R HN 0.423 nan 8.270 nan 0.000 0.456 149 C N 4.033 123.355 119.300 0.038 0.000 2.366 149 C HA 0.582 5.042 4.460 -0.000 0.000 0.345 149 C C -0.380 174.619 174.990 0.015 0.000 1.209 149 C CA -0.581 58.465 59.018 0.048 0.000 2.050 149 C CB 1.430 29.238 27.740 0.115 0.000 2.359 149 C HN 0.554 nan 8.230 nan 0.000 0.527 150 V N 4.505 124.421 119.914 0.005 0.000 2.487 150 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 150 V C -0.428 175.669 176.094 0.004 0.000 1.028 150 V CA -0.297 62.004 62.300 0.001 0.000 0.860 150 V CB 1.371 33.189 31.823 -0.009 0.000 0.991 150 V HN 0.683 nan 8.190 nan 0.000 0.427 151 L N 5.086 126.311 121.223 0.002 0.000 2.354 151 L HA 0.706 5.045 4.340 -0.000 0.000 0.269 151 L C -0.328 176.536 176.870 -0.010 0.000 1.005 151 L CA -0.726 54.112 54.840 -0.003 0.000 0.819 151 L CB 2.254 44.309 42.059 -0.006 0.000 1.311 151 L HN 0.703 nan 8.230 nan 0.000 0.423 152 K N 2.089 122.481 120.400 -0.014 0.000 2.324 152 K HA 0.691 5.010 4.320 -0.000 0.000 0.253 152 K C -1.123 175.446 176.600 -0.052 0.000 0.932 152 K CA -0.629 55.644 56.287 -0.023 0.000 0.799 152 K CB 2.227 34.724 32.500 -0.005 0.000 1.154 152 K HN 0.402 nan 8.250 nan 0.000 0.425 153 I N 2.617 123.123 120.570 -0.107 0.000 2.352 153 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 153 I C 0.400 176.465 176.117 -0.088 0.000 1.036 153 I CA -0.002 61.190 61.300 -0.180 0.000 1.336 153 I CB 1.218 38.896 38.000 -0.535 0.000 1.407 153 I HN 0.983 nan 8.210 nan 0.000 0.497 154 G N 4.137 112.902 108.800 -0.058 0.000 2.731 154 G HA2 0.272 4.232 3.960 -0.000 0.000 0.309 154 G HA3 0.272 4.232 3.960 -0.000 0.000 0.309 154 G C 0.172 175.031 174.900 -0.068 0.000 1.273 154 G CA -0.347 44.727 45.100 -0.044 0.000 0.798 154 G HN 0.596 nan 8.290 nan 0.000 0.509 155 E N -0.662 119.452 120.200 -0.144 0.000 2.072 155 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 155 E C 0.820 177.298 176.600 -0.205 0.000 0.985 155 E CA 1.430 57.679 56.400 -0.253 0.000 0.801 155 E CB -0.089 29.342 29.700 -0.448 0.000 0.750 155 E HN 0.390 nan 8.360 nan 0.000 0.452 156 H N 0.244 119.317 119.070 0.005 0.000 2.674 156 H HA 0.257 4.812 4.556 -0.000 0.000 0.274 156 H C -0.061 175.271 175.328 0.007 0.000 1.121 156 H CA 0.566 56.618 56.048 0.007 0.000 1.132 156 H CB 0.587 30.353 29.762 0.007 0.000 1.606 156 H HN 0.202 nan 8.280 nan 0.000 0.558 157 T N -0.911 113.686 114.554 0.072 0.000 2.893 157 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 157 T C -3.118 171.590 174.700 0.013 0.000 1.028 157 T CA -2.374 59.751 62.100 0.040 0.000 0.995 157 T CB 3.236 72.118 68.868 0.023 0.000 1.051 157 T HN -0.184 nan 8.240 nan 0.000 0.470 158 P HA 0.221 nan 4.420 nan 0.000 0.271 158 P C 0.240 177.561 177.300 0.035 0.000 1.220 158 P CA -0.191 62.920 63.100 0.018 0.000 0.768 158 P CB 0.627 32.330 31.700 0.005 0.000 0.848 159 S N 2.180 117.903 115.700 0.038 0.000 2.614 159 S HA 0.355 4.825 4.470 -0.000 0.000 0.265 159 S C 1.642 176.259 174.600 0.028 0.000 1.303 159 S CA -0.032 58.191 58.200 0.039 0.000 1.000 159 S CB 0.518 63.740 63.200 0.037 0.000 0.935 159 S HN 0.497 nan 8.310 nan 0.000 0.551 160 A N 1.081 123.916 122.820 0.025 0.000 1.917 160 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 160 A C 2.062 179.656 177.584 0.016 0.000 1.182 160 A CA 1.855 53.903 52.037 0.019 0.000 0.633 160 A CB -1.147 17.863 19.000 0.017 0.000 0.819 160 A HN 0.991 nan 8.150 nan 0.000 0.448 161 L N -0.308 120.925 121.223 0.017 0.000 1.994 161 L HA -0.079 4.260 4.340 -0.000 0.000 0.208 161 L C 2.698 179.579 176.870 0.018 0.000 1.071 161 L CA 2.443 57.293 54.840 0.017 0.000 0.745 161 L CB -0.901 41.168 42.059 0.017 0.000 0.892 161 L HN 0.345 nan 8.230 nan 0.000 0.431 162 A N -0.276 122.555 122.820 0.019 0.000 1.902 162 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 162 A C 2.270 179.862 177.584 0.013 0.000 1.181 162 A CA 2.185 54.233 52.037 0.018 0.000 0.623 162 A CB -0.952 18.059 19.000 0.019 0.000 0.818 162 A HN 0.547 nan 8.150 nan 0.000 0.443 163 I N -0.868 119.707 120.570 0.009 0.000 2.142 163 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 163 I C 2.779 178.894 176.117 -0.004 0.000 1.078 163 I CA 1.821 63.120 61.300 -0.001 0.000 1.343 163 I CB -0.349 37.650 38.000 -0.003 0.000 1.046 163 I HN 0.425 nan 8.210 nan 0.000 0.405 164 M N 0.798 120.399 119.600 0.002 0.000 2.086 164 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 164 M C 2.242 178.545 176.300 0.005 0.000 1.067 164 M CA 2.168 57.471 55.300 0.004 0.000 1.116 164 M CB -0.658 31.948 32.600 0.011 0.000 1.348 164 M HN 0.169 nan 8.290 nan 0.000 0.407 165 E N 0.790 120.998 120.200 0.014 0.000 2.072 165 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 165 E C 1.640 178.253 176.600 0.022 0.000 0.985 165 E CA 1.857 58.270 56.400 0.022 0.000 0.801 165 E CB -0.491 29.227 29.700 0.030 0.000 0.750 165 E HN 0.587 nan 8.360 nan 0.000 0.452 166 N N 0.102 118.815 118.700 0.021 0.000 2.188 166 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 166 N C 1.699 177.202 175.510 -0.011 0.000 1.018 166 N CA 1.197 54.267 53.050 0.032 0.000 0.858 166 N CB -0.203 38.305 38.487 0.036 0.000 0.989 166 N HN 0.287 nan 8.380 nan 0.000 0.426 167 A N 1.641 124.437 122.820 -0.041 0.000 1.883 167 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 167 A C 2.122 179.627 177.584 -0.131 0.000 1.186 167 A CA 1.800 53.783 52.037 -0.090 0.000 0.624 167 A CB -0.862 18.093 19.000 -0.075 0.000 0.822 167 A HN 0.317 nan 8.150 nan 0.000 0.444 168 N N -0.591 118.055 118.700 -0.090 0.000 2.120 168 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 168 N C 1.525 176.904 175.510 -0.219 0.000 1.024 168 N CA 1.564 54.540 53.050 -0.123 0.000 0.852 168 N CB -0.284 38.207 38.487 0.006 0.000 1.003 168 N HN 0.152 nan 8.380 nan 0.000 0.424 169 V N 0.290 120.130 119.914 -0.123 0.000 2.453 169 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 169 V C 2.051 177.926 176.094 -0.364 0.000 1.048 169 V CA 1.152 63.366 62.300 -0.144 0.000 1.049 169 V CB -0.337 31.532 31.823 0.077 0.000 0.672 169 V HN 0.344 nan 8.190 nan 0.000 0.457 170 L N -0.001 121.051 121.223 -0.284 0.000 2.042 170 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 170 L C 2.696 179.401 176.870 -0.274 0.000 1.076 170 L CA 1.778 56.448 54.840 -0.284 0.000 0.749 170 L CB -0.746 41.227 42.059 -0.143 0.000 0.893 170 L HN 0.414 nan 8.230 nan 0.000 0.432 171 A N -0.595 121.993 122.820 -0.386 0.000 1.930 171 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 171 A C 2.369 179.637 177.584 -0.527 0.000 1.175 171 A CA 1.007 52.738 52.037 -0.510 0.000 0.627 171 A CB -0.325 18.213 19.000 -0.769 0.000 0.815 171 A HN 0.212 nan 8.150 nan 0.000 0.443 172 R N -1.155 119.031 120.500 -0.523 0.000 2.073 172 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 172 R C 2.113 178.257 176.300 -0.260 0.000 1.134 172 R CA 1.905 57.838 56.100 -0.278 0.000 0.952 172 R CB -1.236 28.954 30.300 -0.184 0.000 0.850 172 R HN 0.798 nan 8.270 nan 0.000 0.433 173 Y N 0.940 120.910 120.300 -0.551 0.000 2.145 173 Y HA -0.153 4.396 4.550 -0.000 0.000 0.286 173 Y C 2.170 177.887 175.900 -0.306 0.000 1.145 173 Y CA 1.445 59.191 58.100 -0.591 0.000 1.148 173 Y CB -0.559 37.131 38.460 -1.284 0.000 0.981 173 Y HN 0.040 nan 8.280 nan 0.000 0.507 174 A N -0.280 122.085 122.820 -0.759 0.000 1.902 174 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 174 A C 2.529 179.905 177.584 -0.346 0.000 1.181 174 A CA 1.961 53.607 52.037 -0.651 0.000 0.623 174 A CB -1.476 17.306 19.000 -0.362 0.000 0.818 174 A HN 0.574 nan 8.150 nan 0.000 0.443 175 S N -0.345 115.220 115.700 -0.224 0.000 2.348 175 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 175 S C 1.913 176.464 174.600 -0.082 0.000 1.033 175 S CA 1.531 59.678 58.200 -0.088 0.000 1.010 175 S CB -0.521 62.670 63.200 -0.014 0.000 0.891 175 S HN 0.481 nan 8.310 nan 0.000 0.442 176 I N 0.976 121.481 120.570 -0.108 0.000 2.226 176 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 176 I C 2.629 178.708 176.117 -0.064 0.000 1.100 176 I CA 0.953 62.218 61.300 -0.059 0.000 1.374 176 I CB -0.599 37.384 38.000 -0.028 0.000 1.057 176 I HN 0.414 nan 8.210 nan 0.000 0.413 177 C N 0.385 119.596 119.300 -0.149 0.000 2.393 177 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 177 C C 2.874 177.831 174.990 -0.054 0.000 1.215 177 C CA 1.067 60.016 59.018 -0.114 0.000 1.743 177 C CB -1.162 26.420 27.740 -0.263 0.000 2.044 177 C HN 0.523 nan 8.230 nan 0.000 0.464 178 Q N -0.276 119.483 119.800 -0.067 0.000 2.170 178 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 178 Q C 2.283 178.284 176.000 0.002 0.000 0.976 178 Q CA 1.020 56.818 55.803 -0.009 0.000 0.858 178 Q CB -0.255 28.493 28.738 0.015 0.000 0.907 178 Q HN 0.681 nan 8.270 nan 0.000 0.433 179 Q N 0.304 120.101 119.800 -0.004 0.000 2.291 179 Q HA -0.084 4.255 4.340 -0.000 0.000 0.205 179 Q C 0.441 176.446 176.000 0.009 0.000 0.970 179 Q CA 1.045 56.850 55.803 0.003 0.000 0.876 179 Q CB -0.019 28.722 28.738 0.005 0.000 0.935 179 Q HN 0.424 nan 8.270 nan 0.000 0.455 180 N N -1.107 117.601 118.700 0.015 0.000 2.204 180 N HA 0.211 4.951 4.740 -0.000 0.000 0.219 180 N C 0.321 175.852 175.510 0.036 0.000 1.151 180 N CA 0.474 53.541 53.050 0.027 0.000 0.867 180 N CB 1.255 39.765 38.487 0.038 0.000 1.043 180 N HN 0.227 nan 8.380 nan 0.000 0.516 181 G N 0.816 109.636 108.800 0.032 0.000 2.198 181 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 181 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 181 G C -0.251 174.684 174.900 0.059 0.000 1.025 181 G CA -0.118 45.008 45.100 0.042 0.000 0.769 181 G HN 0.233 nan 8.290 nan 0.000 0.507 182 I N 0.959 121.563 120.570 0.057 0.000 2.339 182 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 182 I C 0.925 177.081 176.117 0.065 0.000 0.994 182 I CA -0.917 60.428 61.300 0.076 0.000 1.191 182 I CB 1.585 39.635 38.000 0.082 0.000 1.343 182 I HN -0.146 nan 8.210 nan 0.000 0.458 183 V N 9.565 129.544 119.914 0.108 0.000 2.450 183 V HA 0.080 4.200 4.120 -0.000 0.000 0.281 183 V C -1.843 174.308 176.094 0.096 0.000 1.019 183 V CA -0.911 61.442 62.300 0.088 0.000 1.062 183 V CB 0.327 32.196 31.823 0.077 0.000 0.979 183 V HN 0.567 nan 8.190 nan 0.000 0.477 184 P HA 0.328 nan 4.420 nan 0.000 0.287 184 P C -0.415 176.949 177.300 0.106 0.000 1.281 184 P CA -0.283 62.801 63.100 -0.026 0.000 0.781 184 P CB 0.884 32.329 31.700 -0.425 0.000 0.903 185 I N 3.790 124.515 120.570 0.257 0.000 2.396 185 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 185 I C 0.515 176.786 176.117 0.256 0.000 1.056 185 I CA -0.646 60.766 61.300 0.187 0.000 1.365 185 I CB 0.970 39.078 38.000 0.180 0.000 1.407 185 I HN 0.035 nan 8.210 nan 0.000 0.509 186 V N 6.970 126.964 119.914 0.135 0.000 2.368 186 V HA 0.120 4.240 4.120 -0.000 0.000 0.266 186 V C 0.409 176.530 176.094 0.046 0.000 1.045 186 V CA -0.287 62.078 62.300 0.108 0.000 0.899 186 V CB 0.968 32.776 31.823 -0.024 0.000 1.006 186 V HN 0.718 nan 8.190 nan 0.000 0.470 187 E N 8.123 128.366 120.200 0.072 0.000 2.376 187 E HA 0.352 4.702 4.350 -0.000 0.000 0.236 187 E C -2.606 174.017 176.600 0.039 0.000 0.962 187 E CA -1.943 54.485 56.400 0.048 0.000 0.768 187 E CB 1.519 31.256 29.700 0.063 0.000 1.236 187 E HN 0.451 nan 8.360 nan 0.000 0.431 188 P HA 0.180 nan 4.420 nan 0.000 0.238 188 P C -0.932 176.375 177.300 0.011 0.000 1.758 188 P CA -0.306 62.796 63.100 0.003 0.000 1.142 188 P CB 0.390 32.071 31.700 -0.032 0.000 1.722 189 E N 3.846 124.059 120.200 0.021 0.000 2.129 189 E HA 0.213 4.563 4.350 -0.000 0.000 0.283 189 E C -0.536 176.075 176.600 0.019 0.000 1.080 189 E CA -0.581 55.836 56.400 0.028 0.000 0.867 189 E CB 0.214 29.933 29.700 0.032 0.000 1.056 189 E HN 0.379 nan 8.360 nan 0.000 0.404 190 I N 6.438 127.019 120.570 0.019 0.000 2.301 190 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 190 I C 0.166 176.290 176.117 0.012 0.000 1.046 190 I CA -0.452 60.850 61.300 0.003 0.000 1.282 190 I CB 0.611 38.606 38.000 -0.008 0.000 1.409 190 I HN 0.430 nan 8.210 nan 0.000 0.484 191 L N 8.972 130.201 121.223 0.010 0.000 2.490 191 L HA 0.126 4.466 4.340 -0.000 0.000 0.274 191 L C -1.092 175.800 176.870 0.037 0.000 1.201 191 L CA -1.164 53.692 54.840 0.025 0.000 0.869 191 L CB 0.138 42.215 42.059 0.029 0.000 1.123 191 L HN 0.472 nan 8.230 nan 0.000 0.484 192 P HA -0.030 nan 4.420 nan 0.000 0.253 192 P C -0.128 177.128 177.300 -0.073 0.000 1.281 192 P CA 0.055 63.084 63.100 -0.118 0.000 0.792 192 P CB -0.047 31.370 31.700 -0.470 0.000 1.193 193 D N 0.472 120.911 120.400 0.065 0.000 2.390 193 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 193 D C 0.886 177.267 176.300 0.134 0.000 1.144 193 D CA 1.158 55.208 54.000 0.083 0.000 0.880 193 D CB 0.224 41.067 40.800 0.071 0.000 1.182 193 D HN 0.253 nan 8.370 nan 0.000 0.451 194 G N 3.350 112.188 108.800 0.063 0.000 2.384 194 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.668 194 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.668 194 G C -0.336 174.527 174.900 -0.062 0.000 1.280 194 G CA -0.062 45.078 45.100 0.066 0.000 0.992 194 G HN 0.584 nan 8.290 nan 0.000 0.512 195 D N -0.745 119.642 120.400 -0.022 0.000 2.424 195 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 195 D C 0.947 177.202 176.300 -0.074 0.000 1.150 195 D CA 0.214 54.170 54.000 -0.073 0.000 0.831 195 D CB -0.706 40.078 40.800 -0.026 0.000 0.981 195 D HN 0.865 nan 8.370 nan 0.000 0.500 196 H N 0.192 119.261 119.070 -0.001 0.000 2.771 196 H HA 0.267 4.823 4.556 -0.000 0.000 0.364 196 H C 0.040 175.381 175.328 0.021 0.000 1.133 196 H CA -0.212 55.838 56.048 0.003 0.000 1.423 196 H CB 0.712 30.470 29.762 -0.007 0.000 1.425 196 H HN 0.069 nan 8.280 nan 0.000 0.606 197 D N 1.723 122.187 120.400 0.107 0.000 2.478 197 D HA -0.038 4.602 4.640 -0.000 0.000 0.269 197 D C 1.369 177.705 176.300 0.060 0.000 1.232 197 D CA -0.848 53.215 54.000 0.105 0.000 1.059 197 D CB 0.868 41.767 40.800 0.164 0.000 1.104 197 D HN 0.450 nan 8.370 nan 0.000 0.566 198 L N -0.053 121.113 121.223 -0.095 0.000 2.046 198 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 198 L C 2.167 178.998 176.870 -0.063 0.000 1.077 198 L CA 1.879 56.553 54.840 -0.277 0.000 0.747 198 L CB -0.648 40.928 42.059 -0.804 0.000 0.896 198 L HN 0.404 nan 8.230 nan 0.000 0.432 199 K N -0.849 119.559 120.400 0.014 0.000 2.032 199 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 199 K C 2.300 178.952 176.600 0.086 0.000 1.048 199 K CA 1.872 58.193 56.287 0.057 0.000 0.927 199 K CB -0.255 32.283 32.500 0.063 0.000 0.712 199 K HN 0.198 nan 8.250 nan 0.000 0.441 200 R N 1.033 121.585 120.500 0.086 0.000 2.081 200 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 200 R C 2.409 178.767 176.300 0.096 0.000 1.131 200 R CA 1.753 57.906 56.100 0.088 0.000 0.960 200 R CB -0.977 29.374 30.300 0.085 0.000 0.856 200 R HN 0.337 nan 8.270 nan 0.000 0.436 201 C N 0.367 119.729 119.300 0.103 0.000 2.429 201 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 201 C C 2.692 177.713 174.990 0.052 0.000 1.262 201 C CA 1.388 60.438 59.018 0.054 0.000 1.733 201 C CB -0.942 26.860 27.740 0.103 0.000 2.010 201 C HN 0.692 nan 8.230 nan 0.000 0.483 202 Q N -1.437 118.400 119.800 0.062 0.000 2.061 202 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 202 Q C 2.083 178.134 176.000 0.086 0.000 0.984 202 Q CA 2.319 58.160 55.803 0.063 0.000 0.846 202 Q CB -0.497 28.276 28.738 0.058 0.000 0.902 202 Q HN 0.879 nan 8.270 nan 0.000 0.421 203 Y N 0.143 120.445 120.300 0.004 0.000 2.145 203 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 203 Y C 2.033 177.931 175.900 -0.002 0.000 1.145 203 Y CA 1.751 59.854 58.100 0.006 0.000 1.148 203 Y CB -0.250 38.214 38.460 0.007 0.000 0.981 203 Y HN -0.056 nan 8.280 nan 0.000 0.507 204 V N -0.478 119.511 119.914 0.125 0.000 2.295 204 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 204 V C 2.262 178.332 176.094 -0.039 0.000 1.049 204 V CA 2.413 64.728 62.300 0.025 0.000 1.024 204 V CB -1.198 30.635 31.823 0.017 0.000 0.648 204 V HN 0.486 nan 8.190 nan 0.000 0.447 205 T N -0.323 114.221 114.554 -0.018 0.000 2.684 205 T HA -0.243 4.106 4.350 -0.000 0.000 0.267 205 T C 1.818 176.498 174.700 -0.034 0.000 1.036 205 T CA 1.882 63.974 62.100 -0.013 0.000 1.148 205 T CB -0.292 68.584 68.868 0.014 0.000 0.863 205 T HN 0.597 nan 8.240 nan 0.000 0.436 206 E N 0.450 120.613 120.200 -0.062 0.000 2.077 206 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 206 E C 2.405 178.935 176.600 -0.118 0.000 0.989 206 E CA 0.798 57.148 56.400 -0.083 0.000 0.800 206 E CB 0.028 29.661 29.700 -0.111 0.000 0.746 206 E HN 0.229 nan 8.360 nan 0.000 0.452 207 K N 0.400 120.685 120.400 -0.191 0.000 2.062 207 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 207 K C 2.217 178.769 176.600 -0.080 0.000 1.051 207 K CA 0.573 56.760 56.287 -0.167 0.000 0.941 207 K CB -0.630 31.735 32.500 -0.225 0.000 0.719 207 K HN 0.046 nan 8.250 nan 0.000 0.440 208 V N 1.982 121.859 119.914 -0.061 0.000 2.261 208 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 208 V C 2.451 178.525 176.094 -0.033 0.000 1.047 208 V CA 1.455 63.731 62.300 -0.040 0.000 1.015 208 V CB -0.467 31.337 31.823 -0.032 0.000 0.642 208 V HN 0.164 nan 8.190 nan 0.000 0.446 209 L N 0.009 121.227 121.223 -0.009 0.000 2.083 209 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 209 L C 2.747 179.680 176.870 0.104 0.000 1.083 209 L CA 1.446 56.316 54.840 0.049 0.000 0.752 209 L CB -0.860 41.252 42.059 0.088 0.000 0.899 209 L HN 0.372 nan 8.230 nan 0.000 0.433 210 A N 0.286 123.138 122.820 0.053 0.000 1.883 210 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 210 A C 2.540 180.147 177.584 0.038 0.000 1.186 210 A CA 1.921 53.993 52.037 0.058 0.000 0.624 210 A CB -0.696 18.310 19.000 0.010 0.000 0.822 210 A HN 0.408 nan 8.150 nan 0.000 0.444 211 A N -0.748 122.069 122.820 -0.005 0.000 1.930 211 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 211 A C 2.229 179.777 177.584 -0.059 0.000 1.175 211 A CA 1.621 53.645 52.037 -0.022 0.000 0.627 211 A CB -0.894 18.089 19.000 -0.027 0.000 0.815 211 A HN 0.368 nan 8.150 nan 0.000 0.443 212 V N -1.316 118.529 119.914 -0.114 0.000 2.255 212 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 212 V C 2.387 178.261 176.094 -0.368 0.000 1.051 212 V CA 2.201 64.341 62.300 -0.266 0.000 1.018 212 V CB -1.006 30.600 31.823 -0.361 0.000 0.641 212 V HN 0.680 nan 8.190 nan 0.000 0.445 213 Y N 0.055 120.334 120.300 -0.034 0.000 2.314 213 Y HA -0.136 4.413 4.550 -0.000 0.000 0.293 213 Y C 2.394 178.287 175.900 -0.012 0.000 1.129 213 Y CA 1.566 59.650 58.100 -0.027 0.000 1.201 213 Y CB -0.396 38.049 38.460 -0.025 0.000 0.999 213 Y HN 0.151 nan 8.280 nan 0.000 0.541 214 K N 0.870 121.313 120.400 0.072 0.000 2.026 214 K HA -0.116 4.203 4.320 -0.000 0.000 0.208 214 K C 2.204 178.820 176.600 0.027 0.000 1.048 214 K CA 1.493 57.808 56.287 0.048 0.000 0.929 214 K CB -0.718 31.801 32.500 0.032 0.000 0.713 214 K HN 0.170 nan 8.250 nan 0.000 0.439 215 A N 0.704 123.521 122.820 -0.006 0.000 1.902 215 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 215 A C 2.254 179.851 177.584 0.021 0.000 1.181 215 A CA 1.688 53.733 52.037 0.014 0.000 0.623 215 A CB -0.739 18.219 19.000 -0.071 0.000 0.818 215 A HN 0.323 nan 8.150 nan 0.000 0.443 216 L N -0.590 120.595 121.223 -0.063 0.000 2.131 216 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 216 L C 2.902 179.793 176.870 0.034 0.000 1.092 216 L CA 1.446 56.258 54.840 -0.045 0.000 0.759 216 L CB -0.481 41.529 42.059 -0.080 0.000 0.903 216 L HN 0.540 nan 8.230 nan 0.000 0.435 217 S N -0.106 115.625 115.700 0.052 0.000 2.355 217 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 217 S C 1.635 176.221 174.600 -0.023 0.000 1.031 217 S CA 1.441 59.673 58.200 0.054 0.000 0.993 217 S CB -0.170 63.071 63.200 0.069 0.000 0.859 217 S HN 0.381 nan 8.310 nan 0.000 0.453 218 D N 0.710 121.088 120.400 -0.038 0.000 2.158 218 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 218 D C 1.400 177.429 176.300 -0.452 0.000 0.995 218 D CA 1.230 55.135 54.000 -0.158 0.000 0.846 218 D CB -0.535 40.224 40.800 -0.068 0.000 0.941 218 D HN 0.632 nan 8.370 nan 0.000 0.456 219 H N -0.313 118.549 119.070 -0.347 0.000 2.526 219 H HA 0.039 4.594 4.556 -0.000 0.000 0.274 219 H C 0.006 175.163 175.328 -0.286 0.000 0.999 219 H CA 0.208 56.048 56.048 -0.346 0.000 1.157 219 H CB 0.167 29.830 29.762 -0.164 0.000 1.407 219 H HN 0.300 nan 8.280 nan 0.000 0.568 220 H N -0.840 118.295 119.070 0.109 0.000 2.839 220 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 220 H C 0.135 175.521 175.328 0.095 0.000 1.224 220 H CA 0.301 56.400 56.048 0.086 0.000 1.144 220 H CB -2.188 27.613 29.762 0.066 0.000 1.372 220 H HN 0.259 nan 8.280 nan 0.000 0.408 221 I N 0.839 121.495 120.570 0.142 0.000 2.496 221 I HA -0.047 4.123 4.170 -0.000 0.000 0.285 221 I C 1.182 177.402 176.117 0.172 0.000 1.080 221 I CA -0.403 60.967 61.300 0.117 0.000 1.404 221 I CB -0.286 37.734 38.000 0.033 0.000 1.403 221 I HN 0.146 nan 8.210 nan 0.000 0.539 222 Y N 6.717 127.042 120.300 0.042 0.000 2.585 222 Y HA 0.204 4.753 4.550 -0.000 0.000 0.354 222 Y C 0.851 176.775 175.900 0.039 0.000 1.024 222 Y CA -0.081 58.044 58.100 0.042 0.000 1.321 222 Y CB 0.518 38.997 38.460 0.032 0.000 1.151 222 Y HN 0.519 nan 8.280 nan 0.000 0.525 223 L N 3.486 124.587 121.223 -0.202 0.000 2.083 223 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 223 L C 1.638 178.316 176.870 -0.320 0.000 1.083 223 L CA 1.387 56.126 54.840 -0.170 0.000 0.752 223 L CB -0.174 41.852 42.059 -0.055 0.000 0.899 223 L HN 0.559 nan 8.230 nan 0.000 0.433 224 E N 0.286 120.098 120.200 -0.647 0.000 2.204 224 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 224 E C 1.749 178.112 176.600 -0.396 0.000 0.990 224 E CA 1.093 57.165 56.400 -0.548 0.000 0.821 224 E CB -0.249 29.092 29.700 -0.598 0.000 0.750 224 E HN 0.426 nan 8.360 nan 0.000 0.477 225 G N 0.618 109.162 108.800 -0.428 0.000 3.591 225 G HA2 0.126 4.085 3.960 -0.000 0.000 0.282 225 G HA3 0.126 4.085 3.960 -0.000 0.000 0.282 225 G C -0.056 174.818 174.900 -0.044 0.000 1.238 225 G CA 0.246 45.329 45.100 -0.030 0.000 0.993 225 G HN 0.224 nan 8.290 nan 0.000 0.542 226 T N -2.103 112.386 114.554 -0.108 0.000 2.901 226 T HA 0.773 5.123 4.350 -0.000 0.000 0.293 226 T C -0.719 173.918 174.700 -0.104 0.000 1.084 226 T CA -0.830 61.224 62.100 -0.075 0.000 1.008 226 T CB 2.286 71.128 68.868 -0.044 0.000 1.170 226 T HN -0.042 nan 8.240 nan 0.000 0.509 227 L N 0.861 122.032 121.223 -0.087 0.000 2.333 227 L HA 0.748 5.088 4.340 -0.000 0.000 0.263 227 L C -1.268 175.551 176.870 -0.085 0.000 1.014 227 L CA -1.385 53.381 54.840 -0.123 0.000 0.820 227 L CB 2.135 44.089 42.059 -0.174 0.000 1.352 227 L HN 0.614 nan 8.230 nan 0.000 0.421 228 L N 1.995 123.137 121.223 -0.136 0.000 2.322 228 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 228 L C -0.548 176.212 176.870 -0.184 0.000 1.014 228 L CA -0.104 54.660 54.840 -0.126 0.000 0.815 228 L CB 1.346 43.328 42.059 -0.129 0.000 1.247 228 L HN 0.538 nan 8.230 nan 0.000 0.421 229 K N 6.828 127.162 120.400 -0.110 0.000 2.562 229 K HA 0.543 4.863 4.320 -0.000 0.000 0.206 229 K C -2.767 173.808 176.600 -0.042 0.000 1.033 229 K CA -1.546 54.689 56.287 -0.086 0.000 1.029 229 K CB 0.950 33.444 32.500 -0.009 0.000 1.393 229 K HN 0.403 nan 8.250 nan 0.000 0.539 230 P HA 0.280 nan 4.420 nan 0.000 0.287 230 P C -1.030 176.372 177.300 0.170 0.000 1.292 230 P CA -0.772 62.349 63.100 0.035 0.000 0.879 230 P CB 1.062 32.769 31.700 0.011 0.000 1.214 231 N N -0.340 118.458 118.700 0.163 0.000 2.453 231 N HA 0.167 4.907 4.740 -0.000 0.000 0.253 231 N C 0.429 176.097 175.510 0.263 0.000 1.252 231 N CA -0.230 52.940 53.050 0.200 0.000 0.917 231 N CB 0.037 38.590 38.487 0.110 0.000 1.117 231 N HN 0.365 nan 8.380 nan 0.000 0.442 232 M N 1.052 120.770 119.600 0.196 0.000 2.250 232 M HA 0.029 4.509 4.480 -0.000 0.000 0.325 232 M C -0.337 175.984 176.300 0.035 0.000 1.084 232 M CA -0.175 55.143 55.300 0.030 0.000 1.161 232 M CB 0.527 33.049 32.600 -0.130 0.000 1.481 232 M HN 0.169 nan 8.290 nan 0.000 0.449 233 V N 2.522 122.443 119.914 0.011 0.000 2.415 233 V HA 0.223 4.343 4.120 -0.000 0.000 0.267 233 V C 0.477 176.538 176.094 -0.055 0.000 1.042 233 V CA -0.061 62.237 62.300 -0.003 0.000 1.000 233 V CB -0.159 31.667 31.823 0.005 0.000 1.015 233 V HN 0.999 nan 8.190 nan 0.000 0.478 234 T N 4.344 118.861 114.554 -0.061 0.000 2.883 234 T HA 0.654 5.004 4.350 -0.000 0.000 0.296 234 T C -2.960 171.654 174.700 -0.143 0.000 1.117 234 T CA -2.170 59.862 62.100 -0.114 0.000 1.006 234 T CB 2.579 71.411 68.868 -0.061 0.000 1.191 234 T HN 0.366 nan 8.240 nan 0.000 0.508 235 P HA 0.267 nan 4.420 nan 0.000 0.271 235 P C 0.606 177.715 177.300 -0.319 0.000 1.233 235 P CA 0.009 62.997 63.100 -0.187 0.000 0.789 235 P CB 0.007 31.704 31.700 -0.005 0.000 0.951 236 G N 0.125 108.480 108.800 -0.741 0.000 2.554 236 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.238 236 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.238 236 G C 0.871 175.589 174.900 -0.303 0.000 1.259 236 G CA -0.159 44.474 45.100 -0.779 0.000 0.843 236 G HN 0.564 nan 8.290 nan 0.000 0.582 237 H N 1.371 120.374 119.070 -0.111 0.000 2.545 237 H HA -0.019 4.536 4.556 -0.000 0.000 0.282 237 H C 2.334 177.632 175.328 -0.052 0.000 1.020 237 H CA 1.074 57.093 56.048 -0.048 0.000 1.243 237 H CB 0.071 29.825 29.762 -0.013 0.000 1.377 237 H HN 0.509 nan 8.280 nan 0.000 0.581 238 A N -0.100 122.732 122.820 0.021 0.000 2.308 238 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 238 A C 1.120 178.680 177.584 -0.040 0.000 1.216 238 A CA -0.258 51.768 52.037 -0.018 0.000 0.864 238 A CB -0.252 18.733 19.000 -0.026 0.000 0.902 238 A HN 0.364 nan 8.150 nan 0.000 0.499 239 C N 1.763 121.031 119.300 -0.055 0.000 2.653 239 C HA 0.345 4.805 4.460 -0.000 0.000 0.421 239 C C 2.153 177.147 174.990 0.006 0.000 1.334 239 C CA 0.867 59.867 59.018 -0.031 0.000 1.885 239 C CB -0.199 27.520 27.740 -0.035 0.000 2.645 239 C HN 0.627 nan 8.230 nan 0.000 0.601 240 T N 1.806 116.358 114.554 -0.003 0.000 3.065 240 T HA 0.059 4.409 4.350 -0.000 0.000 0.252 240 T C 0.647 175.331 174.700 -0.026 0.000 1.099 240 T CA 0.262 62.357 62.100 -0.008 0.000 1.063 240 T CB -0.153 68.706 68.868 -0.015 0.000 0.948 240 T HN 0.849 nan 8.240 nan 0.000 0.506 241 Q N 1.754 121.534 119.800 -0.034 0.000 2.289 241 Q HA 0.159 4.499 4.340 -0.000 0.000 0.273 241 Q C -0.611 175.253 176.000 -0.227 0.000 1.029 241 Q CA -0.037 55.671 55.803 -0.158 0.000 0.896 241 Q CB 0.454 29.085 28.738 -0.178 0.000 1.182 241 Q HN 0.133 nan 8.270 nan 0.000 0.385 242 K N 3.466 123.672 120.400 -0.323 0.000 2.138 242 K HA 0.339 4.659 4.320 -0.000 0.000 0.263 242 K C -1.261 175.067 176.600 -0.452 0.000 0.965 242 K CA -0.361 55.788 56.287 -0.230 0.000 0.868 242 K CB 1.141 33.577 32.500 -0.106 0.000 1.083 242 K HN 0.511 nan 8.250 nan 0.000 0.443 243 Y N -0.719 119.558 120.300 -0.039 0.000 2.512 243 Y HA 0.162 4.711 4.550 -0.000 0.000 0.348 243 Y C 0.800 176.640 175.900 -0.100 0.000 0.990 243 Y CA -0.811 57.261 58.100 -0.047 0.000 1.033 243 Y CB 1.855 40.298 38.460 -0.027 0.000 1.259 243 Y HN 0.597 nan 8.280 nan 0.000 0.461 244 S N 0.461 116.200 115.700 0.065 0.000 2.624 244 S HA 0.117 4.587 4.470 -0.000 0.000 0.263 244 S C 0.698 175.267 174.600 -0.052 0.000 1.287 244 S CA -0.483 57.688 58.200 -0.048 0.000 0.990 244 S CB 0.516 63.724 63.200 0.013 0.000 0.950 244 S HN 0.768 nan 8.310 nan 0.000 0.561 245 H N 0.937 120.050 119.070 0.071 0.000 2.387 245 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 245 H C 1.764 177.118 175.328 0.044 0.000 1.090 245 H CA 1.963 58.043 56.048 0.053 0.000 1.332 245 H CB -0.324 29.465 29.762 0.045 0.000 1.386 245 H HN 0.708 nan 8.280 nan 0.000 0.516 246 E N 0.865 121.159 120.200 0.157 0.000 2.150 246 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 246 E C 2.186 178.836 176.600 0.083 0.000 0.985 246 E CA 0.694 57.157 56.400 0.104 0.000 0.814 246 E CB -0.040 29.712 29.700 0.086 0.000 0.752 246 E HN 0.583 nan 8.360 nan 0.000 0.466 247 E N -0.025 120.228 120.200 0.088 0.000 2.072 247 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 247 E C 2.011 178.633 176.600 0.036 0.000 0.982 247 E CA 0.688 57.140 56.400 0.086 0.000 0.803 247 E CB -0.101 29.698 29.700 0.165 0.000 0.755 247 E HN 0.215 nan 8.360 nan 0.000 0.453 248 I N 1.280 121.867 120.570 0.027 0.000 2.163 248 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 248 I C 2.478 178.592 176.117 -0.006 0.000 1.085 248 I CA 1.199 62.490 61.300 -0.014 0.000 1.347 248 I CB -0.260 37.746 38.000 0.011 0.000 1.044 248 I HN 0.082 nan 8.210 nan 0.000 0.408 249 A N 0.023 122.858 122.820 0.025 0.000 1.883 249 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 249 A C 2.302 179.910 177.584 0.041 0.000 1.186 249 A CA 2.253 54.304 52.037 0.024 0.000 0.624 249 A CB -0.678 18.352 19.000 0.050 0.000 0.822 249 A HN 0.407 nan 8.150 nan 0.000 0.444 250 M N 0.110 119.739 119.600 0.048 0.000 2.086 250 M HA -0.015 4.464 4.480 -0.000 0.000 0.261 250 M C 2.157 178.487 176.300 0.051 0.000 1.067 250 M CA 1.878 57.211 55.300 0.055 0.000 1.116 250 M CB -0.562 32.071 32.600 0.055 0.000 1.348 250 M HN 0.366 nan 8.290 nan 0.000 0.407 251 A N -1.267 121.570 122.820 0.028 0.000 1.933 251 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 251 A C 2.175 179.780 177.584 0.035 0.000 1.175 251 A CA 2.229 54.277 52.037 0.020 0.000 0.628 251 A CB -1.345 17.639 19.000 -0.027 0.000 0.814 251 A HN 0.580 nan 8.150 nan 0.000 0.444 252 T N -0.458 114.114 114.554 0.031 0.000 2.701 252 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 252 T C 1.898 176.668 174.700 0.117 0.000 1.040 252 T CA 1.587 63.722 62.100 0.058 0.000 1.147 252 T CB -0.455 68.404 68.868 -0.015 0.000 0.865 252 T HN 0.134 nan 8.240 nan 0.000 0.426 253 V N 1.692 121.684 119.914 0.129 0.000 2.343 253 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 253 V C 2.808 179.013 176.094 0.184 0.000 1.051 253 V CA 1.974 64.392 62.300 0.197 0.000 1.036 253 V CB -1.185 30.748 31.823 0.184 0.000 0.654 253 V HN 0.543 nan 8.190 nan 0.000 0.451 254 T N 0.564 115.192 114.554 0.124 0.000 2.684 254 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 254 T C 2.084 176.844 174.700 0.099 0.000 1.036 254 T CA 1.782 63.945 62.100 0.104 0.000 1.148 254 T CB -0.497 68.416 68.868 0.076 0.000 0.863 254 T HN 0.578 nan 8.240 nan 0.000 0.436 255 A N 1.140 124.009 122.820 0.082 0.000 1.908 255 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 255 A C 2.323 179.940 177.584 0.056 0.000 1.181 255 A CA 1.353 53.425 52.037 0.058 0.000 0.627 255 A CB -0.852 18.177 19.000 0.047 0.000 0.818 255 A HN 0.492 nan 8.150 nan 0.000 0.445 256 L N -1.472 119.789 121.223 0.063 0.000 2.072 256 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 256 L C 2.782 179.758 176.870 0.177 0.000 1.079 256 L CA 1.236 56.054 54.840 -0.036 0.000 0.752 256 L CB -0.453 41.444 42.059 -0.270 0.000 0.906 256 L HN 0.304 nan 8.230 nan 0.000 0.436 257 R N 0.007 120.717 120.500 0.350 0.000 2.152 257 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 257 R C 2.190 178.600 176.300 0.183 0.000 1.117 257 R CA 1.085 57.395 56.100 0.349 0.000 0.981 257 R CB -0.157 30.274 30.300 0.218 0.000 0.870 257 R HN 0.319 nan 8.270 nan 0.000 0.451 258 R N -0.686 119.885 120.500 0.119 0.000 2.297 258 R HA 0.008 4.348 4.340 -0.000 0.000 0.197 258 R C 1.286 177.616 176.300 0.049 0.000 0.943 258 R CA 1.421 57.561 56.100 0.068 0.000 1.038 258 R CB 0.476 30.804 30.300 0.047 0.000 0.957 258 R HN 0.325 nan 8.270 nan 0.000 0.484 259 T N -5.251 109.332 114.554 0.049 0.000 3.051 259 T HA 0.167 4.517 4.350 -0.000 0.000 0.254 259 T C 0.326 174.984 174.700 -0.071 0.000 0.916 259 T CA -0.307 61.806 62.100 0.021 0.000 0.894 259 T CB 0.415 69.308 68.868 0.042 0.000 1.251 259 T HN -0.180 nan 8.240 nan 0.000 0.517 260 V N 4.441 124.293 119.914 -0.104 0.000 2.348 260 V HA 0.442 4.562 4.120 -0.000 0.000 0.270 260 V C -2.569 173.458 176.094 -0.112 0.000 1.037 260 V CA -2.091 59.972 62.300 -0.396 0.000 0.872 260 V CB 0.818 32.295 31.823 -0.577 0.000 1.002 260 V HN 0.231 nan 8.190 nan 0.000 0.464 261 P HA 0.113 nan 4.420 nan 0.000 0.266 261 P C -1.860 175.507 177.300 0.112 0.000 1.195 261 P CA -1.080 61.974 63.100 -0.078 0.000 0.768 261 P CB 0.166 31.778 31.700 -0.146 0.000 0.838 262 P HA -0.211 nan 4.420 nan 0.000 0.220 262 P C 1.075 178.394 177.300 0.031 0.000 1.144 262 P CA 1.509 64.589 63.100 -0.033 0.000 0.800 262 P CB -0.388 31.216 31.700 -0.159 0.000 0.772 263 A N -0.189 122.636 122.820 0.008 0.000 2.024 263 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 263 A C 1.213 178.780 177.584 -0.029 0.000 1.164 263 A CA 0.686 52.710 52.037 -0.021 0.000 0.643 263 A CB -1.353 17.617 19.000 -0.050 0.000 0.806 263 A HN 0.091 nan 8.150 nan 0.000 0.451 264 V N 1.329 121.252 119.914 0.015 0.000 2.509 264 V HA -0.030 4.090 4.120 -0.000 0.000 0.297 264 V C 1.657 177.757 176.094 0.010 0.000 1.014 264 V CA 0.979 63.266 62.300 -0.021 0.000 1.127 264 V CB 0.437 32.197 31.823 -0.105 0.000 0.925 264 V HN 0.555 nan 8.190 nan 0.000 0.480 265 T N 3.598 118.078 114.554 -0.124 0.000 2.821 265 T HA 0.130 4.480 4.350 -0.000 0.000 0.267 265 T C 0.755 175.366 174.700 -0.149 0.000 1.046 265 T CA 1.387 63.348 62.100 -0.231 0.000 1.139 265 T CB 0.002 68.579 68.868 -0.484 0.000 0.871 265 T HN 0.997 nan 8.240 nan 0.000 0.454 266 G N -0.478 108.236 108.800 -0.144 0.000 2.579 266 G HA2 0.494 4.454 3.960 -0.000 0.000 0.292 266 G HA3 0.494 4.454 3.960 -0.000 0.000 0.292 266 G C -2.049 172.702 174.900 -0.248 0.000 1.484 266 G CA -0.706 44.306 45.100 -0.146 0.000 0.813 266 G HN 0.067 nan 8.290 nan 0.000 0.515 267 V N 1.197 120.922 119.914 -0.315 0.000 2.378 267 V HA 0.648 4.768 4.120 -0.000 0.000 0.288 267 V C 0.205 175.984 176.094 -0.527 0.000 1.016 267 V CA -0.375 61.612 62.300 -0.521 0.000 0.840 267 V CB 1.439 32.808 31.823 -0.756 0.000 0.994 267 V HN 1.095 nan 8.190 nan 0.000 0.431 268 T N 1.940 116.226 114.554 -0.447 0.000 2.947 268 T HA 0.601 4.951 4.350 -0.000 0.000 0.337 268 T C -0.524 174.056 174.700 -0.199 0.000 1.139 268 T CA -0.376 61.547 62.100 -0.296 0.000 0.992 268 T CB -0.183 68.543 68.868 -0.237 0.000 1.043 268 T HN 0.135 nan 8.240 nan 0.000 0.498 269 F N 2.546 122.507 119.950 0.019 0.000 2.518 269 F HA 0.365 4.892 4.527 -0.000 0.000 0.359 269 F C 0.967 176.921 175.800 0.257 0.000 1.118 269 F CA -0.953 57.122 58.000 0.125 0.000 1.287 269 F CB 0.383 39.488 39.000 0.174 0.000 1.132 269 F HN 0.393 nan 8.300 nan 0.000 0.587 270 L N 1.972 123.447 121.223 0.419 0.000 2.464 270 L HA 0.119 4.459 4.340 -0.000 0.000 0.264 270 L C 1.438 178.510 176.870 0.337 0.000 1.199 270 L CA 0.005 55.057 54.840 0.353 0.000 0.818 270 L CB 0.891 43.076 42.059 0.210 0.000 1.102 270 L HN 0.830 nan 8.230 nan 0.000 0.473 271 S N -0.249 115.526 115.700 0.125 0.000 2.496 271 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 271 S C 1.297 175.893 174.600 -0.006 0.000 0.996 271 S CA 0.224 58.342 58.200 -0.137 0.000 0.927 271 S CB -0.210 62.708 63.200 -0.469 0.000 0.774 271 S HN 1.032 nan 8.310 nan 0.000 0.524 272 G N 1.390 110.232 108.800 0.070 0.000 2.395 272 G HA2 0.093 4.053 3.960 -0.000 0.000 0.300 272 G HA3 0.093 4.053 3.960 -0.000 0.000 0.300 272 G C 1.021 176.052 174.900 0.218 0.000 0.998 272 G CA 0.308 45.481 45.100 0.121 0.000 1.046 272 G HN 1.824 nan 8.290 nan 0.000 0.513 273 G N -1.847 107.025 108.800 0.119 0.000 2.153 273 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 273 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 273 G C 0.381 175.254 174.900 -0.046 0.000 0.994 273 G CA 1.039 46.172 45.100 0.055 0.000 0.698 273 G HN 1.073 nan 8.290 nan 0.000 0.521 274 Q N 0.426 120.214 119.800 -0.020 0.000 2.312 274 Q HA 0.546 4.886 4.340 -0.000 0.000 0.236 274 Q C 1.144 177.094 176.000 -0.083 0.000 0.965 274 Q CA 0.161 55.938 55.803 -0.044 0.000 0.894 274 Q CB 1.007 29.726 28.738 -0.032 0.000 1.225 274 Q HN 0.658 nan 8.270 nan 0.000 0.478 275 S N 0.286 115.947 115.700 -0.065 0.000 2.589 275 S HA 0.003 4.473 4.470 -0.000 0.000 0.265 275 S C 0.754 175.301 174.600 -0.087 0.000 1.342 275 S CA -0.369 57.791 58.200 -0.067 0.000 1.005 275 S CB 0.816 63.987 63.200 -0.049 0.000 0.909 275 S HN 0.692 nan 8.310 nan 0.000 0.555 276 E N 0.527 120.681 120.200 -0.077 0.000 2.070 276 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 276 E C 1.907 178.462 176.600 -0.076 0.000 1.004 276 E CA 1.812 58.162 56.400 -0.084 0.000 0.805 276 E CB -0.173 29.501 29.700 -0.043 0.000 0.744 276 E HN 0.840 nan 8.360 nan 0.000 0.451 277 E N 0.986 121.163 120.200 -0.038 0.000 2.072 277 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 277 E C 1.846 178.446 176.600 0.001 0.000 0.982 277 E CA 1.309 57.709 56.400 -0.000 0.000 0.803 277 E CB -0.064 29.653 29.700 0.027 0.000 0.755 277 E HN 0.258 nan 8.360 nan 0.000 0.453 278 E N -0.222 119.974 120.200 -0.006 0.000 2.058 278 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 278 E C 1.925 178.518 176.600 -0.012 0.000 0.997 278 E CA 1.231 57.641 56.400 0.016 0.000 0.801 278 E CB -0.270 29.462 29.700 0.054 0.000 0.746 278 E HN 0.309 nan 8.360 nan 0.000 0.450 279 A N 0.484 123.265 122.820 -0.064 0.000 1.940 279 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 279 A C 2.367 179.979 177.584 0.047 0.000 1.176 279 A CA 1.965 53.945 52.037 -0.094 0.000 0.631 279 A CB -0.533 18.215 19.000 -0.419 0.000 0.814 279 A HN 0.305 nan 8.150 nan 0.000 0.446 280 S N -0.319 115.380 115.700 -0.002 0.000 2.357 280 S HA -0.052 4.418 4.470 -0.000 0.000 0.221 280 S C 1.812 176.427 174.600 0.024 0.000 1.031 280 S CA 1.325 59.488 58.200 -0.061 0.000 0.982 280 S CB -0.450 62.559 63.200 -0.317 0.000 0.853 280 S HN 0.551 nan 8.310 nan 0.000 0.458 281 I N 2.246 122.834 120.570 0.030 0.000 2.226 281 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 281 I C 2.138 178.182 176.117 -0.122 0.000 1.100 281 I CA 0.919 62.177 61.300 -0.070 0.000 1.374 281 I CB -0.445 37.359 38.000 -0.327 0.000 1.057 281 I HN 0.229 nan 8.210 nan 0.000 0.413 282 N N 0.721 119.376 118.700 -0.075 0.000 2.142 282 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 282 N C 1.822 177.319 175.510 -0.022 0.000 1.023 282 N CA 1.111 54.160 53.050 -0.003 0.000 0.852 282 N CB -0.430 38.080 38.487 0.039 0.000 0.998 282 N HN 0.192 nan 8.380 nan 0.000 0.424 283 L N 1.693 122.925 121.223 0.014 0.000 2.046 283 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 283 L C 1.834 178.739 176.870 0.059 0.000 1.077 283 L CA 1.635 56.498 54.840 0.038 0.000 0.747 283 L CB -1.084 41.055 42.059 0.134 0.000 0.896 283 L HN 0.115 nan 8.230 nan 0.000 0.432 284 N N -0.398 118.344 118.700 0.071 0.000 2.084 284 N HA -0.166 4.573 4.740 -0.000 0.000 0.190 284 N C 1.844 177.394 175.510 0.066 0.000 1.030 284 N CA 1.700 54.806 53.050 0.093 0.000 0.849 284 N CB -0.288 38.289 38.487 0.150 0.000 1.012 284 N HN 0.451 nan 8.380 nan 0.000 0.423 285 A N 0.475 123.321 122.820 0.043 0.000 1.940 285 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 285 A C 2.313 179.929 177.584 0.054 0.000 1.176 285 A CA 1.248 53.316 52.037 0.052 0.000 0.631 285 A CB -0.880 18.163 19.000 0.072 0.000 0.814 285 A HN 0.428 nan 8.150 nan 0.000 0.446 286 I N 0.083 120.674 120.570 0.035 0.000 2.163 286 I HA -0.298 3.871 4.170 -0.000 0.000 0.243 286 I C 2.120 178.296 176.117 0.098 0.000 1.085 286 I CA 1.438 62.765 61.300 0.045 0.000 1.347 286 I CB -0.351 37.627 38.000 -0.036 0.000 1.044 286 I HN 0.376 nan 8.210 nan 0.000 0.408 287 N N 0.523 119.283 118.700 0.101 0.000 2.459 287 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 287 N C 1.432 176.991 175.510 0.081 0.000 1.046 287 N CA 0.869 53.984 53.050 0.107 0.000 0.904 287 N CB 0.092 38.645 38.487 0.109 0.000 0.964 287 N HN 0.440 nan 8.380 nan 0.000 0.444 288 K N 0.156 120.598 120.400 0.070 0.000 2.393 288 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 288 K C 0.497 177.129 176.600 0.054 0.000 1.026 288 K CA -0.235 56.085 56.287 0.056 0.000 1.064 288 K CB 0.361 32.890 32.500 0.049 0.000 0.833 288 K HN 0.027 nan 8.250 nan 0.000 0.521 289 C N 4.408 123.746 119.300 0.064 0.000 2.517 289 C HA 0.037 4.496 4.460 -0.000 0.000 0.403 289 C C -1.576 173.445 174.990 0.052 0.000 1.467 289 C CA -1.431 57.625 59.018 0.063 0.000 1.542 289 C CB -0.028 27.759 27.740 0.078 0.000 2.482 289 C HN 0.294 nan 8.230 nan 0.000 0.610 290 P HA 0.187 nan 4.420 nan 0.000 0.237 290 P C -0.611 176.705 177.300 0.026 0.000 1.723 290 P CA 0.623 63.742 63.100 0.030 0.000 0.882 290 P CB -0.395 31.322 31.700 0.027 0.000 1.810 291 L N -0.245 120.996 121.223 0.031 0.000 2.354 291 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 291 L C 0.446 177.315 176.870 -0.001 0.000 1.008 291 L CA -1.482 53.370 54.840 0.021 0.000 0.819 291 L CB 2.474 44.559 42.059 0.044 0.000 1.339 291 L HN -0.071 nan 8.230 nan 0.000 0.420 292 L N 2.263 123.463 121.223 -0.038 0.000 2.410 292 L HA 0.153 4.492 4.340 -0.000 0.000 0.273 292 L C -0.452 176.315 176.870 -0.172 0.000 1.144 292 L CA 0.145 54.928 54.840 -0.095 0.000 0.863 292 L CB 0.170 42.161 42.059 -0.113 0.000 1.140 292 L HN 0.550 nan 8.230 nan 0.000 0.463 293 K N 6.812 127.087 120.400 -0.208 0.000 2.530 293 K HA 0.302 4.622 4.320 -0.000 0.000 0.230 293 K C -1.890 174.382 176.600 -0.547 0.000 1.002 293 K CA -1.332 54.756 56.287 -0.331 0.000 1.014 293 K CB 1.127 33.655 32.500 0.047 0.000 1.286 293 K HN 0.415 nan 8.250 nan 0.000 0.480 294 P HA -0.040 nan 4.420 nan 0.000 0.249 294 P C -0.867 176.066 177.300 -0.611 0.000 1.241 294 P CA 0.175 62.799 63.100 -0.793 0.000 0.781 294 P CB 0.195 31.405 31.700 -0.816 0.000 1.088 295 W N -0.442 120.830 121.300 -0.046 0.000 2.882 295 W HA 0.678 5.338 4.660 -0.000 0.000 0.345 295 W C -0.413 176.072 176.519 -0.057 0.000 1.125 295 W CA -1.742 55.560 57.345 -0.071 0.000 1.167 295 W CB 0.864 30.261 29.460 -0.105 0.000 1.431 295 W HN -0.215 nan 8.180 nan 0.000 0.543 296 A N 2.396 125.321 122.820 0.175 0.000 2.546 296 A HA 0.385 4.705 4.320 -0.000 0.000 0.243 296 A C -0.530 177.113 177.584 0.098 0.000 1.063 296 A CA 0.190 52.280 52.037 0.089 0.000 0.757 296 A CB 0.047 19.040 19.000 -0.012 0.000 0.991 296 A HN 0.629 nan 8.150 nan 0.000 0.503 297 L N 3.508 124.813 121.223 0.137 0.000 2.324 297 L HA 0.458 4.797 4.340 -0.000 0.000 0.274 297 L C 0.495 177.478 176.870 0.188 0.000 1.012 297 L CA -0.127 54.831 54.840 0.198 0.000 0.859 297 L CB 1.281 43.560 42.059 0.366 0.000 1.224 297 L HN 0.892 nan 8.230 nan 0.000 0.429 298 T N 1.737 116.342 114.554 0.085 0.000 2.604 298 T HA 0.677 5.027 4.350 -0.000 0.000 0.267 298 T C -1.261 173.468 174.700 0.048 0.000 0.923 298 T CA -0.396 61.718 62.100 0.025 0.000 1.077 298 T CB 1.159 69.906 68.868 -0.202 0.000 1.392 298 T HN 0.208 nan 8.240 nan 0.000 0.531 299 F N 0.366 120.177 119.950 -0.231 0.000 2.480 299 F HA 0.819 5.346 4.527 -0.000 0.000 0.329 299 F C -0.012 175.588 175.800 -0.333 0.000 1.091 299 F CA -1.056 56.616 58.000 -0.546 0.000 0.972 299 F CB 1.665 39.903 39.000 -1.270 0.000 1.150 299 F HN 0.332 nan 8.300 nan 0.000 0.467 300 S N 3.065 118.740 115.700 -0.042 0.000 2.399 300 S HA 0.474 4.944 4.470 -0.000 0.000 0.215 300 S C -1.753 173.076 174.600 0.381 0.000 1.456 300 S CA -0.366 57.895 58.200 0.102 0.000 1.199 300 S CB -0.463 62.776 63.200 0.067 0.000 1.063 300 S HN 0.509 nan 8.310 nan 0.000 0.476 301 Y N 1.642 122.116 120.300 0.290 0.000 2.377 301 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 301 Y C 1.062 177.054 175.900 0.153 0.000 1.011 301 Y CA -1.117 57.105 58.100 0.203 0.000 1.093 301 Y CB 1.567 40.129 38.460 0.170 0.000 1.201 301 Y HN 0.551 nan 8.280 nan 0.000 0.455 302 G N 2.216 111.166 108.800 0.250 0.000 2.543 302 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.221 302 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.221 302 G C 1.457 176.427 174.900 0.116 0.000 1.902 302 G CA -0.029 45.162 45.100 0.151 0.000 0.838 302 G HN 0.567 nan 8.290 nan 0.000 0.650 303 R N 0.488 121.031 120.500 0.072 0.000 2.103 303 R HA -0.096 4.243 4.340 -0.000 0.000 0.242 303 R C 2.596 178.910 176.300 0.023 0.000 1.142 303 R CA 1.809 57.934 56.100 0.043 0.000 0.960 303 R CB -0.487 29.820 30.300 0.012 0.000 0.858 303 R HN 0.302 nan 8.270 nan 0.000 0.439 304 A N 0.317 123.118 122.820 -0.032 0.000 2.125 304 A HA -0.066 4.253 4.320 -0.000 0.000 0.219 304 A C 1.968 179.569 177.584 0.030 0.000 1.156 304 A CA 0.941 52.912 52.037 -0.109 0.000 0.671 304 A CB -0.145 18.570 19.000 -0.475 0.000 0.794 304 A HN 0.383 nan 8.150 nan 0.000 0.459 305 L N -2.205 119.104 121.223 0.143 0.000 2.515 305 L HA 0.052 4.392 4.340 -0.000 0.000 0.223 305 L C 2.390 179.392 176.870 0.219 0.000 1.079 305 L CA 0.509 55.473 54.840 0.206 0.000 0.857 305 L CB 0.060 42.310 42.059 0.319 0.000 1.050 305 L HN 0.406 nan 8.230 nan 0.000 0.476 306 Q N -1.054 118.836 119.800 0.150 0.000 2.391 306 Q HA 0.169 4.509 4.340 -0.000 0.000 0.243 306 Q C 2.284 178.378 176.000 0.155 0.000 0.874 306 Q CA 0.609 56.504 55.803 0.154 0.000 0.950 306 Q CB 0.417 29.253 28.738 0.162 0.000 1.103 306 Q HN 0.408 nan 8.270 nan 0.000 0.544 307 A N 0.894 123.774 122.820 0.101 0.000 1.892 307 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 307 A C 2.191 179.823 177.584 0.080 0.000 1.188 307 A CA 2.119 54.199 52.037 0.071 0.000 0.631 307 A CB -0.604 18.415 19.000 0.031 0.000 0.822 307 A HN 0.227 nan 8.150 nan 0.000 0.447 308 S N -0.615 115.135 115.700 0.083 0.000 2.387 308 S HA 0.086 4.556 4.470 -0.000 0.000 0.226 308 S C 2.294 176.970 174.600 0.127 0.000 1.026 308 S CA 0.961 59.212 58.200 0.084 0.000 0.972 308 S CB -0.405 62.834 63.200 0.066 0.000 0.814 308 S HN 0.800 nan 8.310 nan 0.000 0.477 309 A N 1.528 124.447 122.820 0.166 0.000 1.877 309 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 309 A C 2.116 179.879 177.584 0.298 0.000 1.186 309 A CA 1.440 53.607 52.037 0.216 0.000 0.620 309 A CB -0.803 18.325 19.000 0.212 0.000 0.822 309 A HN 0.428 nan 8.150 nan 0.000 0.443 310 L N -0.189 121.210 121.223 0.293 0.000 2.012 310 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 310 L C 2.296 179.288 176.870 0.203 0.000 1.073 310 L CA 2.384 57.379 54.840 0.259 0.000 0.748 310 L CB -0.400 41.696 42.059 0.063 0.000 0.891 310 L HN 0.343 nan 8.230 nan 0.000 0.431 311 K N -0.738 119.737 120.400 0.124 0.000 2.057 311 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 311 K C 2.077 178.734 176.600 0.096 0.000 1.050 311 K CA 1.207 57.536 56.287 0.070 0.000 0.935 311 K CB -0.388 32.138 32.500 0.043 0.000 0.715 311 K HN 0.471 nan 8.250 nan 0.000 0.439 312 A N 0.782 123.688 122.820 0.143 0.000 1.972 312 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 312 A C 1.849 179.571 177.584 0.231 0.000 1.169 312 A CA 1.199 53.327 52.037 0.153 0.000 0.635 312 A CB -0.677 18.411 19.000 0.147 0.000 0.810 312 A HN 0.583 nan 8.150 nan 0.000 0.446 313 W N 0.205 121.558 121.300 0.088 0.000 2.413 313 W HA 0.155 4.815 4.660 -0.000 0.000 0.315 313 W C 1.583 178.141 176.519 0.065 0.000 1.186 313 W CA 1.823 59.235 57.345 0.112 0.000 1.326 313 W CB -0.740 28.830 29.460 0.184 0.000 1.153 313 W HN 0.708 nan 8.180 nan 0.000 0.489 314 G N -0.018 108.680 108.800 -0.169 0.000 2.233 314 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.270 314 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.270 314 G C 1.262 175.720 174.900 -0.736 0.000 1.011 314 G CA 1.196 46.069 45.100 -0.377 0.000 0.762 314 G HN 1.616 nan 8.290 nan 0.000 0.511 315 G N -1.553 106.237 108.800 -1.684 0.000 2.184 315 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 315 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 315 G C 0.301 174.739 174.900 -0.770 0.000 0.975 315 G CA 1.092 45.227 45.100 -1.607 0.000 0.642 315 G HN 1.029 nan 8.290 nan 0.000 0.536 316 K N 0.355 120.446 120.400 -0.514 0.000 2.240 316 K HA 0.377 4.696 4.320 -0.000 0.000 0.271 316 K C 1.202 177.911 176.600 0.182 0.000 1.018 316 K CA -0.586 55.644 56.287 -0.095 0.000 0.874 316 K CB 1.639 34.103 32.500 -0.059 0.000 1.098 316 K HN 0.100 nan 8.250 nan 0.000 0.458 317 K N 2.172 122.629 120.400 0.096 0.000 2.113 317 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 317 K C 0.790 177.521 176.600 0.217 0.000 1.047 317 K CA 1.848 58.211 56.287 0.127 0.000 0.928 317 K CB 0.246 32.734 32.500 -0.019 0.000 0.716 317 K HN 0.476 nan 8.250 nan 0.000 0.446 318 E N 0.085 120.369 120.200 0.141 0.000 2.209 318 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 318 E C 0.865 177.558 176.600 0.154 0.000 0.993 318 E CA 1.208 57.681 56.400 0.122 0.000 0.819 318 E CB -0.172 29.573 29.700 0.075 0.000 0.745 318 E HN 0.421 nan 8.360 nan 0.000 0.477 319 N N 0.013 118.844 118.700 0.218 0.000 2.322 319 N HA 0.060 4.800 4.740 -0.000 0.000 0.194 319 N C 1.161 176.842 175.510 0.286 0.000 1.126 319 N CA -0.282 52.912 53.050 0.239 0.000 0.845 319 N CB 0.171 38.808 38.487 0.249 0.000 0.976 319 N HN 0.036 nan 8.380 nan 0.000 0.475 320 L N 1.975 123.372 121.223 0.290 0.000 1.990 320 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 320 L C 2.233 179.175 176.870 0.120 0.000 1.072 320 L CA 1.921 56.891 54.840 0.217 0.000 0.755 320 L CB -0.382 41.807 42.059 0.215 0.000 0.889 320 L HN 0.022 nan 8.230 nan 0.000 0.432 321 K N -0.891 119.574 120.400 0.107 0.000 2.057 321 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 321 K C 1.993 178.641 176.600 0.080 0.000 1.049 321 K CA 1.304 57.636 56.287 0.074 0.000 0.931 321 K CB -0.293 32.245 32.500 0.063 0.000 0.714 321 K HN 0.476 nan 8.250 nan 0.000 0.440 322 A N 1.118 123.998 122.820 0.100 0.000 1.902 322 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 322 A C 2.333 179.986 177.584 0.115 0.000 1.181 322 A CA 1.932 54.028 52.037 0.098 0.000 0.623 322 A CB -0.828 18.233 19.000 0.102 0.000 0.818 322 A HN 0.500 nan 8.150 nan 0.000 0.443 323 A N -0.752 122.160 122.820 0.154 0.000 1.877 323 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 323 A C 2.135 179.795 177.584 0.127 0.000 1.186 323 A CA 1.680 53.822 52.037 0.175 0.000 0.620 323 A CB -0.616 18.529 19.000 0.241 0.000 0.822 323 A HN 0.649 nan 8.150 nan 0.000 0.443 324 Q N -1.175 118.676 119.800 0.085 0.000 2.124 324 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 324 Q C 2.074 178.135 176.000 0.101 0.000 0.977 324 Q CA 1.517 57.374 55.803 0.089 0.000 0.850 324 Q CB -0.148 28.612 28.738 0.036 0.000 0.901 324 Q HN 0.700 nan 8.270 nan 0.000 0.429 325 E N 0.832 121.072 120.200 0.068 0.000 2.085 325 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 325 E C 1.770 178.394 176.600 0.040 0.000 0.994 325 E CA 1.139 57.563 56.400 0.040 0.000 0.801 325 E CB 0.120 29.845 29.700 0.042 0.000 0.743 325 E HN 0.233 nan 8.360 nan 0.000 0.453 326 E N -0.607 119.640 120.200 0.077 0.000 2.072 326 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 326 E C 2.007 178.662 176.600 0.092 0.000 0.985 326 E CA 1.038 57.486 56.400 0.080 0.000 0.801 326 E CB -0.618 29.144 29.700 0.104 0.000 0.750 326 E HN 0.433 nan 8.360 nan 0.000 0.452 327 Y N 1.864 122.165 120.300 0.002 0.000 2.145 327 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 327 Y C 2.226 178.107 175.900 -0.032 0.000 1.145 327 Y CA 1.073 59.162 58.100 -0.019 0.000 1.148 327 Y CB -0.485 37.950 38.460 -0.041 0.000 0.981 327 Y HN -0.201 nan 8.280 nan 0.000 0.507 328 V N 1.026 120.768 119.914 -0.287 0.000 2.287 328 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 328 V C 2.410 178.360 176.094 -0.240 0.000 1.053 328 V CA 2.363 64.459 62.300 -0.339 0.000 1.027 328 V CB -0.716 31.009 31.823 -0.163 0.000 0.646 328 V HN 0.327 nan 8.190 nan 0.000 0.447 329 K N -0.352 119.969 120.400 -0.133 0.000 2.044 329 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 329 K C 2.449 178.966 176.600 -0.139 0.000 1.049 329 K CA 1.471 57.702 56.287 -0.093 0.000 0.927 329 K CB -0.214 32.264 32.500 -0.036 0.000 0.713 329 K HN 0.312 nan 8.250 nan 0.000 0.443 330 R N 0.040 120.449 120.500 -0.152 0.000 2.090 330 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 330 R C 2.272 178.391 176.300 -0.300 0.000 1.110 330 R CA 1.207 57.196 56.100 -0.185 0.000 0.973 330 R CB -0.742 29.509 30.300 -0.083 0.000 0.869 330 R HN 0.222 nan 8.270 nan 0.000 0.440 331 A N 1.561 124.168 122.820 -0.355 0.000 1.883 331 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 331 A C 2.405 179.829 177.584 -0.267 0.000 1.186 331 A CA 1.212 53.033 52.037 -0.360 0.000 0.624 331 A CB -0.638 18.078 19.000 -0.474 0.000 0.822 331 A HN 0.179 nan 8.150 nan 0.000 0.444 332 L N -0.888 120.203 121.223 -0.220 0.000 2.046 332 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 332 L C 3.126 179.895 176.870 -0.169 0.000 1.077 332 L CA 1.086 55.842 54.840 -0.141 0.000 0.747 332 L CB -0.600 41.403 42.059 -0.093 0.000 0.896 332 L HN 0.448 nan 8.230 nan 0.000 0.432 333 A N 0.210 122.863 122.820 -0.278 0.000 1.877 333 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 333 A C 2.078 179.277 177.584 -0.640 0.000 1.186 333 A CA 1.908 53.598 52.037 -0.579 0.000 0.620 333 A CB -0.553 18.014 19.000 -0.722 0.000 0.822 333 A HN 0.442 nan 8.150 nan 0.000 0.443 334 N N -0.271 118.100 118.700 -0.548 0.000 2.270 334 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 334 N C 2.020 177.389 175.510 -0.234 0.000 1.016 334 N CA 1.337 54.020 53.050 -0.612 0.000 0.870 334 N CB -0.348 37.330 38.487 -1.348 0.000 0.979 334 N HN 0.484 nan 8.380 nan 0.000 0.431 335 S N 1.000 116.645 115.700 -0.093 0.000 2.368 335 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 335 S C 2.032 176.665 174.600 0.055 0.000 1.030 335 S CA 0.687 58.944 58.200 0.094 0.000 0.999 335 S CB -0.166 63.066 63.200 0.053 0.000 0.844 335 S HN 0.206 nan 8.310 nan 0.000 0.459 336 L N 0.949 122.179 121.223 0.011 0.000 2.056 336 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 336 L C 2.958 179.886 176.870 0.096 0.000 1.078 336 L CA 1.172 56.056 54.840 0.074 0.000 0.749 336 L CB -0.709 41.442 42.059 0.154 0.000 0.901 336 L HN 0.413 nan 8.230 nan 0.000 0.433 337 A N 0.032 122.874 122.820 0.038 0.000 1.933 337 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 337 A C 2.327 179.973 177.584 0.102 0.000 1.175 337 A CA 1.643 53.723 52.037 0.071 0.000 0.628 337 A CB -1.126 17.848 19.000 -0.043 0.000 0.814 337 A HN 0.717 nan 8.150 nan 0.000 0.444 338 C N -1.580 117.795 119.300 0.125 0.000 2.539 338 C HA 0.250 4.709 4.460 -0.000 0.000 0.271 338 C C 1.569 176.622 174.990 0.106 0.000 1.412 338 C CA 0.434 59.539 59.018 0.146 0.000 1.729 338 C CB -1.633 26.217 27.740 0.183 0.000 1.739 338 C HN 0.614 nan 8.230 nan 0.000 0.570 339 Q N 0.178 120.034 119.800 0.093 0.000 2.164 339 Q HA 0.277 4.616 4.340 -0.000 0.000 0.226 339 Q C 1.410 177.454 176.000 0.073 0.000 0.813 339 Q CA 0.414 56.261 55.803 0.074 0.000 0.978 339 Q CB 0.847 29.622 28.738 0.062 0.000 1.149 339 Q HN 0.728 nan 8.270 nan 0.000 0.489 340 G N 2.206 111.058 108.800 0.086 0.000 2.198 340 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 340 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 340 G C 0.432 175.376 174.900 0.074 0.000 1.025 340 G CA 0.673 45.821 45.100 0.080 0.000 0.769 340 G HN 0.270 nan 8.290 nan 0.000 0.507 341 K N -1.078 119.378 120.400 0.093 0.000 2.469 341 K HA 0.214 4.534 4.320 -0.000 0.000 0.204 341 K C -0.014 176.655 176.600 0.116 0.000 1.047 341 K CA -0.591 55.744 56.287 0.080 0.000 1.072 341 K CB 0.739 33.279 32.500 0.067 0.000 0.863 341 K HN 0.340 nan 8.250 nan 0.000 0.530 342 Y N 1.701 121.999 120.300 -0.004 0.000 2.350 342 Y HA 0.181 4.731 4.550 -0.000 0.000 0.340 342 Y C -0.692 175.195 175.900 -0.022 0.000 1.006 342 Y CA -0.201 57.889 58.100 -0.017 0.000 1.166 342 Y CB 0.929 39.374 38.460 -0.024 0.000 1.168 342 Y HN -0.165 nan 8.280 nan 0.000 0.502 343 T N 8.924 123.142 114.554 -0.561 0.000 2.864 343 T HA 0.345 4.695 4.350 -0.000 0.000 0.310 343 T C -2.298 171.956 174.700 -0.744 0.000 1.040 343 T CA -1.156 60.624 62.100 -0.532 0.000 0.977 343 T CB 0.936 69.662 68.868 -0.236 0.000 0.976 343 T HN 0.494 nan 8.240 nan 0.000 0.459 357 F N 2.352 122.302 119.950 0.001 0.000 2.411 357 F HA 0.696 5.223 4.527 -0.000 0.000 0.355 357 F C -0.512 175.298 175.800 0.018 0.000 1.117 357 F CA -0.276 57.728 58.000 0.006 0.000 1.139 357 F CB 0.636 39.642 39.000 0.011 0.000 1.120 357 F HN 0.136 nan 8.300 nan 0.000 0.493 358 I N 5.100 125.093 120.570 -0.962 0.000 2.389 358 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 358 I C -0.143 175.305 176.117 -1.115 0.000 0.999 358 I CA -0.293 60.584 61.300 -0.705 0.000 1.129 358 I CB 1.690 39.487 38.000 -0.339 0.000 1.288 358 I HN 0.503 nan 8.210 nan 0.000 0.444 359 S N 4.804 120.134 115.700 -0.617 0.000 2.513 359 S HA 0.146 4.615 4.470 -0.000 0.000 0.276 359 S C 1.424 175.982 174.600 -0.071 0.000 1.254 359 S CA -0.648 57.406 58.200 -0.244 0.000 1.053 359 S CB 0.366 63.657 63.200 0.151 0.000 0.958 359 S HN 0.731 nan 8.310 nan 0.000 0.491 360 N N 4.866 123.454 118.700 -0.186 0.000 2.309 360 N HA -0.168 4.572 4.740 -0.000 0.000 0.182 360 N C 0.883 176.366 175.510 -0.045 0.000 1.018 360 N CA 1.224 54.191 53.050 -0.138 0.000 0.876 360 N CB -0.697 37.641 38.487 -0.250 0.000 0.972 360 N HN 0.752 nan 8.380 nan 0.000 0.434 361 H N 0.728 119.868 119.070 0.116 0.000 2.518 361 H HA 0.125 4.681 4.556 -0.000 0.000 0.289 361 H C 1.616 176.973 175.328 0.048 0.000 1.051 361 H CA 1.086 57.181 56.048 0.079 0.000 1.280 361 H CB -0.184 29.614 29.762 0.060 0.000 1.380 361 H HN 0.477 nan 8.280 nan 0.000 0.566 362 A N 0.057 122.943 122.820 0.110 0.000 2.235 362 A HA 0.080 4.399 4.320 -0.000 0.000 0.208 362 A C 0.012 177.359 177.584 -0.395 0.000 1.172 362 A CA 0.185 52.148 52.037 -0.123 0.000 0.786 362 A CB -0.264 18.617 19.000 -0.199 0.000 0.804 362 A HN 0.154 nan 8.150 nan 0.000 0.479 363 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 363 Y CB 0.000 38.433 38.460 -0.044 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758