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 3lfl_1_C DATA FIRST_RESID 5 DATA SEQUENCE SARSLGKGSA PPGPVPEGSI RIYSMRFCPF AERTRLVLKA KGIRHEVINI DATA SEQUENCE NLKNKPEWFF KKNPFGLVPV LENSQGQLIY ESAITCEYLD EAYPGKKLLP DATA SEQUENCE DDPYEKACQK MILELFSKVP SLVGSFIRSQ NKEDYAGLKE EFRKEFTKLE DATA SEQUENCE VLTNKKTTFF GGNSISMIDY LIWPWFERLE AMKLNECVDH TPKLKLWMAA DATA SEQUENCE MKEDPTVSAL LTSEKDWQGF LELY 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.623 174.600 0.038 0.000 1.055 5 S CA 0.000 58.208 58.200 0.013 0.000 1.107 5 S CB 0.000 63.200 63.200 0.000 0.000 0.593 6 A N 1.981 124.821 122.820 0.034 0.000 1.985 6 A HA 0.617 4.939 4.320 0.003 0.000 0.278 6 A C -0.606 176.995 177.584 0.027 0.000 0.983 6 A CA -0.531 51.527 52.037 0.035 0.000 0.910 6 A CB 0.602 19.615 19.000 0.022 0.000 0.978 6 A HN 0.341 nan 8.150 nan 0.000 0.336 7 R N -0.541 119.979 120.500 0.033 0.000 7.252 7 R HA 0.165 4.506 4.340 0.003 0.000 0.219 7 R C -0.611 175.708 176.300 0.031 0.000 0.843 7 R CA 0.733 56.850 56.100 0.029 0.000 1.673 7 R CB -1.531 28.784 30.300 0.025 0.000 1.279 7 R HN 2.395 nan 8.270 nan 0.000 0.835 8 S N 0.245 115.962 115.700 0.029 0.000 2.588 8 S HA 0.708 5.180 4.470 0.003 0.000 0.269 8 S C -1.139 173.481 174.600 0.032 0.000 1.157 8 S CA -1.240 56.975 58.200 0.025 0.000 0.824 8 S CB 1.946 65.148 63.200 0.004 0.000 1.126 8 S HN 0.290 nan 8.310 nan 0.000 0.464 9 L N 1.639 122.890 121.223 0.047 0.000 2.350 9 L HA 0.824 5.166 4.340 0.003 0.000 0.275 9 L C 0.926 177.782 176.870 -0.022 0.000 1.099 9 L CA 0.930 55.821 54.840 0.085 0.000 0.808 9 L CB 0.845 43.056 42.059 0.254 0.000 1.149 9 L HN 1.171 nan 8.230 nan 0.000 0.442 10 G N 1.268 110.064 108.800 -0.006 0.000 3.166 10 G HA2 0.424 4.386 3.960 0.003 0.000 0.267 10 G HA3 0.424 4.386 3.960 0.003 0.000 0.267 10 G C -1.005 173.862 174.900 -0.056 0.000 1.256 10 G CA -0.623 44.436 45.100 -0.069 0.000 0.859 10 G HN 0.369 nan 8.290 nan 0.000 0.590 11 K N -0.000 120.374 120.400 -0.043 0.000 2.451 11 K HA 0.445 4.767 4.320 0.003 0.000 0.280 11 K C 1.078 177.702 176.600 0.039 0.000 1.020 11 K CA 1.428 57.708 56.287 -0.011 0.000 1.008 11 K CB 0.329 32.831 32.500 0.003 0.000 0.917 11 K HN 1.682 nan 8.250 nan 0.000 0.478 12 G N 2.202 111.047 108.800 0.075 0.000 2.175 12 G HA2 -0.283 3.679 3.960 0.003 0.000 0.244 12 G HA3 -0.283 3.679 3.960 0.003 0.000 0.244 12 G C -0.056 174.933 174.900 0.149 0.000 0.982 12 G CA 0.376 45.536 45.100 0.100 0.000 0.641 12 G HN 1.028 nan 8.290 nan 0.000 0.527 13 S N 0.257 116.084 115.700 0.212 0.000 2.565 13 S HA 0.742 5.214 4.470 0.003 0.000 0.276 13 S C 0.641 175.493 174.600 0.421 0.000 1.326 13 S CA 0.514 58.898 58.200 0.306 0.000 1.045 13 S CB 1.893 65.318 63.200 0.376 0.000 0.918 13 S HN 1.905 nan 8.310 nan 0.000 0.505 14 A N 3.655 126.604 122.820 0.216 0.000 2.477 14 A HA 0.523 4.845 4.320 0.003 0.000 0.246 14 A C -2.338 175.111 177.584 -0.225 0.000 1.078 14 A CA -1.476 50.596 52.037 0.059 0.000 0.770 14 A CB -0.816 18.186 19.000 0.004 0.000 1.011 14 A HN 0.728 nan 8.150 nan 0.000 0.494 15 P HA 0.241 nan 4.420 nan 0.000 0.267 15 P C -2.387 174.528 177.300 -0.641 0.000 1.209 15 P CA -0.578 61.896 63.100 -1.044 0.000 0.763 15 P CB -0.247 31.172 31.700 -0.469 0.000 0.816 16 P HA 0.152 nan 4.420 nan 0.000 0.268 16 P C 0.694 177.874 177.300 -0.201 0.000 1.205 16 P CA 0.118 63.016 63.100 -0.336 0.000 0.771 16 P CB 0.540 32.090 31.700 -0.252 0.000 0.858 17 G N 2.718 111.447 108.800 -0.118 0.000 2.563 17 G HA2 0.431 4.393 3.960 0.003 0.000 0.283 17 G HA3 0.431 4.393 3.960 0.003 0.000 0.283 17 G C -2.360 172.516 174.900 -0.039 0.000 1.309 17 G CA -1.101 43.957 45.100 -0.070 0.000 1.022 17 G HN 0.350 nan 8.290 nan 0.000 0.501 18 P HA 0.183 nan 4.420 nan 0.000 0.267 18 P C -0.167 177.134 177.300 0.002 0.000 1.200 18 P CA -0.442 62.659 63.100 0.002 0.000 0.772 18 P CB 0.632 32.335 31.700 0.005 0.000 0.855 19 V N 4.902 124.825 119.914 0.015 0.000 2.521 19 V HA 0.097 4.219 4.120 0.003 0.000 0.286 19 V C -1.828 174.279 176.094 0.020 0.000 1.034 19 V CA -1.290 61.019 62.300 0.015 0.000 1.045 19 V CB -0.254 31.588 31.823 0.031 0.000 0.974 19 V HN 0.583 nan 8.190 nan 0.000 0.480 20 P HA 0.033 nan 4.420 nan 0.000 0.263 20 P C -0.254 177.064 177.300 0.029 0.000 1.175 20 P CA -0.022 63.087 63.100 0.015 0.000 0.761 20 P CB 0.320 32.023 31.700 0.006 0.000 0.794 21 E N 1.714 121.930 120.200 0.026 0.000 2.529 21 E HA 0.282 4.634 4.350 0.003 0.000 0.259 21 E C 1.615 178.239 176.600 0.040 0.000 0.966 21 E CA 1.466 57.885 56.400 0.033 0.000 0.937 21 E CB -0.608 29.106 29.700 0.023 0.000 0.923 21 E HN 0.729 nan 8.360 nan 0.000 0.468 22 G N 1.521 110.356 108.800 0.058 0.000 2.176 22 G HA2 -0.281 3.681 3.960 0.003 0.000 0.253 22 G HA3 -0.281 3.681 3.960 0.003 0.000 0.253 22 G C 0.447 175.404 174.900 0.095 0.000 0.979 22 G CA 0.330 45.473 45.100 0.072 0.000 0.641 22 G HN 0.697 nan 8.290 nan 0.000 0.530 23 S N -0.910 114.845 115.700 0.092 0.000 2.634 23 S HA 0.857 5.328 4.470 0.003 0.000 0.296 23 S C -0.655 174.020 174.600 0.125 0.000 1.104 23 S CA -0.226 58.029 58.200 0.091 0.000 0.920 23 S CB 1.811 65.036 63.200 0.040 0.000 1.111 23 S HN 1.023 nan 8.310 nan 0.000 0.493 24 I N 1.775 122.416 120.570 0.118 0.000 2.730 24 I HA 0.584 4.755 4.170 0.003 0.000 0.298 24 I C -0.703 175.454 176.117 0.066 0.000 1.089 24 I CA -0.952 60.420 61.300 0.119 0.000 1.041 24 I CB 1.811 39.908 38.000 0.162 0.000 1.235 24 I HN 0.751 nan 8.210 nan 0.000 0.423 25 R N 7.564 128.077 120.500 0.022 0.000 2.407 25 R HA 0.589 4.931 4.340 0.003 0.000 0.303 25 R C -1.615 174.626 176.300 -0.099 0.000 0.981 25 R CA -0.573 55.484 56.100 -0.073 0.000 0.905 25 R CB 1.514 31.713 30.300 -0.169 0.000 1.099 25 R HN 0.727 nan 8.270 nan 0.000 0.459 26 I N 4.907 125.406 120.570 -0.120 0.000 2.418 26 I HA 0.290 4.462 4.170 0.003 0.000 0.287 26 I C -1.334 174.711 176.117 -0.120 0.000 1.008 26 I CA -1.061 60.201 61.300 -0.064 0.000 1.104 26 I CB 1.001 38.988 38.000 -0.021 0.000 1.264 26 I HN 0.726 nan 8.210 nan 0.000 0.438 27 Y N 6.256 126.658 120.300 0.169 0.000 2.393 27 Y HA 0.340 4.891 4.550 0.003 0.000 0.338 27 Y C 0.712 176.689 175.900 0.128 0.000 1.029 27 Y CA 0.304 58.511 58.100 0.179 0.000 1.239 27 Y CB 1.173 39.847 38.460 0.357 0.000 1.170 27 Y HN 0.516 nan 8.280 nan 0.000 0.515 28 S N 2.870 118.679 115.700 0.182 0.000 2.900 28 S HA 0.843 5.315 4.470 0.003 0.000 0.320 28 S C -1.466 173.179 174.600 0.074 0.000 1.130 28 S CA -0.763 57.510 58.200 0.122 0.000 0.863 28 S CB 1.431 64.677 63.200 0.077 0.000 1.295 28 S HN 0.585 nan 8.310 nan 0.000 0.596 29 M N 1.711 121.354 119.600 0.071 0.000 2.294 29 M HA 0.500 4.982 4.480 0.003 0.000 0.280 29 M C 0.058 176.396 176.300 0.064 0.000 1.085 29 M CA -0.201 55.140 55.300 0.068 0.000 0.969 29 M CB 1.326 33.978 32.600 0.087 0.000 1.770 29 M HN 0.700 nan 8.290 nan 0.000 0.485 30 R N 2.493 123.015 120.500 0.036 0.000 2.117 30 R HA -0.040 4.302 4.340 0.003 0.000 0.243 30 R C -0.100 176.002 176.300 -0.329 0.000 1.143 30 R CA 2.347 58.350 56.100 -0.163 0.000 0.968 30 R CB -0.089 30.073 30.300 -0.230 0.000 0.863 30 R HN 0.685 nan 8.270 nan 0.000 0.444 31 F N -1.286 118.690 119.950 0.044 0.000 2.708 31 F HA 0.231 4.759 4.527 0.003 0.000 0.300 31 F C 0.101 175.963 175.800 0.104 0.000 1.118 31 F CA -0.790 57.271 58.000 0.102 0.000 1.307 31 F CB 0.366 39.411 39.000 0.075 0.000 0.986 31 F HN 0.004 nan 8.300 nan 0.000 0.522 32 C N 3.612 123.019 119.300 0.179 0.000 2.464 32 C HA 0.291 4.752 4.460 0.003 0.000 0.370 32 C C -0.775 174.207 174.990 -0.013 0.000 1.267 32 C CA -1.751 57.348 59.018 0.135 0.000 1.781 32 C CB 0.451 28.302 27.740 0.186 0.000 2.431 32 C HN 0.215 nan 8.230 nan 0.000 0.556 33 P HA -0.059 nan 4.420 nan 0.000 0.217 33 P C 1.162 178.123 177.300 -0.564 0.000 1.150 33 P CA 1.607 64.248 63.100 -0.766 0.000 0.832 33 P CB -0.055 30.628 31.700 -1.694 0.000 0.787 34 F N 0.073 120.009 119.950 -0.024 0.000 2.186 34 F HA -0.076 4.453 4.527 0.003 0.000 0.299 34 F C 2.490 178.369 175.800 0.132 0.000 1.090 34 F CA 1.159 59.279 58.000 0.199 0.000 1.307 34 F CB -1.185 37.980 39.000 0.275 0.000 1.019 34 F HN -0.110 nan 8.300 nan 0.000 0.489 35 A N -0.462 122.516 122.820 0.264 0.000 1.968 35 A HA -0.158 4.164 4.320 0.003 0.000 0.217 35 A C 2.108 179.748 177.584 0.093 0.000 1.169 35 A CA 1.312 53.455 52.037 0.177 0.000 0.638 35 A CB -0.711 18.381 19.000 0.154 0.000 0.812 35 A HN 0.405 nan 8.150 nan 0.000 0.446 36 E N 0.091 120.315 120.200 0.040 0.000 2.118 36 E HA -0.242 4.110 4.350 0.003 0.000 0.195 36 E C 2.173 178.802 176.600 0.050 0.000 0.992 36 E CA 1.145 57.552 56.400 0.013 0.000 0.804 36 E CB -0.093 29.578 29.700 -0.049 0.000 0.741 36 E HN 0.613 nan 8.360 nan 0.000 0.458 37 R N -0.405 120.152 120.500 0.095 0.000 2.112 37 R HA -0.153 4.189 4.340 0.003 0.000 0.242 37 R C 2.475 178.819 176.300 0.073 0.000 1.137 37 R CA 2.130 58.318 56.100 0.148 0.000 0.944 37 R CB -0.632 29.810 30.300 0.237 0.000 0.857 37 R HN 0.189 nan 8.270 nan 0.000 0.435 38 T N 0.552 115.147 114.554 0.069 0.000 2.777 38 T HA -0.064 4.288 4.350 0.003 0.000 0.266 38 T C 1.788 176.436 174.700 -0.086 0.000 1.040 38 T CA 1.027 63.136 62.100 0.014 0.000 1.141 38 T CB -0.112 68.786 68.868 0.051 0.000 0.868 38 T HN 0.284 nan 8.240 nan 0.000 0.444 39 R N 0.554 121.007 120.500 -0.078 0.000 2.096 39 R HA 0.065 4.407 4.340 0.003 0.000 0.235 39 R C 2.442 178.649 176.300 -0.154 0.000 1.127 39 R CA 0.903 56.922 56.100 -0.135 0.000 0.968 39 R CB -0.632 29.631 30.300 -0.061 0.000 0.861 39 R HN 0.349 nan 8.270 nan 0.000 0.440 40 L N 0.137 121.279 121.223 -0.136 0.000 2.012 40 L HA -0.207 4.135 4.340 0.003 0.000 0.210 40 L C 2.427 179.023 176.870 -0.456 0.000 1.073 40 L CA 1.220 55.891 54.840 -0.281 0.000 0.748 40 L CB -0.444 41.466 42.059 -0.248 0.000 0.891 40 L HN 0.011 nan 8.230 nan 0.000 0.431 41 V N -0.189 119.518 119.914 -0.345 0.000 2.358 41 V HA -0.279 3.843 4.120 0.003 0.000 0.246 41 V C 2.363 178.316 176.094 -0.236 0.000 1.047 41 V CA 1.578 63.706 62.300 -0.287 0.000 1.035 41 V CB -0.337 31.408 31.823 -0.129 0.000 0.658 41 V HN 0.323 nan 8.190 nan 0.000 0.452 42 L N -0.032 121.040 121.223 -0.252 0.000 2.012 42 L HA -0.230 4.112 4.340 0.003 0.000 0.210 42 L C 2.593 179.363 176.870 -0.167 0.000 1.073 42 L CA 1.998 56.666 54.840 -0.287 0.000 0.748 42 L CB -0.581 41.129 42.059 -0.582 0.000 0.891 42 L HN 0.305 nan 8.230 nan 0.000 0.431 43 K N 0.563 120.875 120.400 -0.147 0.000 2.025 43 K HA -0.111 4.211 4.320 0.003 0.000 0.207 43 K C 2.024 178.565 176.600 -0.099 0.000 1.049 43 K CA 1.672 57.918 56.287 -0.069 0.000 0.933 43 K CB -0.459 32.002 32.500 -0.064 0.000 0.714 43 K HN 0.183 nan 8.250 nan 0.000 0.438 44 A N 0.938 123.647 122.820 -0.185 0.000 1.933 44 A HA -0.143 4.179 4.320 0.003 0.000 0.218 44 A C 1.741 179.280 177.584 -0.075 0.000 1.175 44 A CA 1.787 53.737 52.037 -0.144 0.000 0.628 44 A CB -0.420 18.427 19.000 -0.255 0.000 0.814 44 A HN 0.400 nan 8.150 nan 0.000 0.444 45 K N -1.071 119.277 120.400 -0.088 0.000 2.444 45 K HA 0.200 4.522 4.320 0.003 0.000 0.193 45 K C 0.880 177.461 176.600 -0.033 0.000 1.024 45 K CA 0.391 56.649 56.287 -0.049 0.000 1.077 45 K CB -0.138 32.326 32.500 -0.059 0.000 0.833 45 K HN 0.605 nan 8.250 nan 0.000 0.517 46 G N 2.626 111.407 108.800 -0.033 0.000 2.323 46 G HA2 -0.264 3.698 3.960 0.003 0.000 0.292 46 G HA3 -0.264 3.698 3.960 0.003 0.000 0.292 46 G C -0.012 174.887 174.900 -0.002 0.000 1.040 46 G CA 0.039 45.133 45.100 -0.008 0.000 0.942 46 G HN 0.290 nan 8.290 nan 0.000 0.506 47 I N -0.029 120.524 120.570 -0.029 0.000 2.371 47 I HA 0.253 4.424 4.170 0.003 0.000 0.290 47 I C 1.206 177.366 176.117 0.071 0.000 1.028 47 I CA -0.791 60.470 61.300 -0.066 0.000 1.345 47 I CB 1.037 38.843 38.000 -0.324 0.000 1.407 47 I HN 0.219 nan 8.210 nan 0.000 0.501 48 R N 7.352 127.875 120.500 0.039 0.000 2.489 48 R HA 0.204 4.545 4.340 0.003 0.000 0.287 48 R C -0.822 175.510 176.300 0.053 0.000 1.053 48 R CA 0.035 56.139 56.100 0.006 0.000 1.036 48 R CB 0.350 30.651 30.300 0.002 0.000 0.966 48 R HN 0.796 nan 8.270 nan 0.000 0.432 49 H N 1.255 120.293 119.070 -0.053 0.000 3.014 49 H HA 0.253 4.811 4.556 0.003 0.000 0.337 49 H C -1.746 173.551 175.328 -0.052 0.000 1.320 49 H CA -1.142 54.872 56.048 -0.057 0.000 1.128 49 H CB 1.212 30.926 29.762 -0.080 0.000 1.862 49 H HN 0.752 nan 8.280 nan 0.000 0.536 50 E N 1.500 121.727 120.200 0.045 0.000 2.187 50 E HA 0.539 4.891 4.350 0.003 0.000 0.268 50 E C -1.212 175.409 176.600 0.036 0.000 0.896 50 E CA -1.162 55.230 56.400 -0.013 0.000 0.766 50 E CB 2.738 32.412 29.700 -0.044 0.000 1.142 50 E HN 0.281 nan 8.360 nan 0.000 0.408 51 V N 4.783 124.720 119.914 0.037 0.000 2.407 51 V HA 0.319 4.441 4.120 0.003 0.000 0.278 51 V C -0.029 176.058 176.094 -0.013 0.000 1.037 51 V CA -0.556 61.762 62.300 0.029 0.000 0.900 51 V CB 0.807 32.666 31.823 0.061 0.000 0.983 51 V HN 0.712 nan 8.190 nan 0.000 0.459 52 I N 4.989 125.535 120.570 -0.040 0.000 2.382 52 I HA 0.392 4.564 4.170 0.003 0.000 0.286 52 I C -0.246 175.922 176.117 0.086 0.000 1.002 52 I CA -0.469 60.845 61.300 0.024 0.000 1.135 52 I CB 1.482 39.501 38.000 0.032 0.000 1.288 52 I HN 0.564 nan 8.210 nan 0.000 0.448 53 N N 6.759 125.499 118.700 0.067 0.000 2.479 53 N HA 0.432 5.173 4.740 0.003 0.000 0.285 53 N C -0.610 174.903 175.510 0.005 0.000 1.075 53 N CA -0.383 52.691 53.050 0.040 0.000 0.967 53 N CB 2.179 40.682 38.487 0.027 0.000 1.137 53 N HN 0.343 nan 8.380 nan 0.000 0.472 54 I N 1.931 122.445 120.570 -0.092 0.000 2.377 54 I HA 0.126 4.297 4.170 0.003 0.000 0.293 54 I C 0.626 176.634 176.117 -0.182 0.000 0.987 54 I CA -0.691 60.451 61.300 -0.264 0.000 1.185 54 I CB 0.885 38.471 38.000 -0.690 0.000 1.341 54 I HN 0.307 nan 8.210 nan 0.000 0.455 55 N N 6.676 125.283 118.700 -0.156 0.000 2.406 55 N HA 0.070 4.811 4.740 0.003 0.000 0.269 55 N C 0.989 176.436 175.510 -0.106 0.000 1.210 55 N CA 0.102 53.097 53.050 -0.091 0.000 0.966 55 N CB 0.484 38.936 38.487 -0.060 0.000 1.293 55 N HN 0.534 nan 8.380 nan 0.000 0.491 56 L N 2.584 123.767 121.223 -0.067 0.000 2.265 56 L HA -0.110 4.231 4.340 0.003 0.000 0.215 56 L C 1.931 178.806 176.870 0.008 0.000 1.117 56 L CA 0.988 55.806 54.840 -0.036 0.000 0.782 56 L CB -0.082 41.989 42.059 0.020 0.000 0.914 56 L HN 0.395 nan 8.230 nan 0.000 0.441 57 K N -0.110 120.298 120.400 0.014 0.000 2.444 57 K HA 0.002 4.324 4.320 0.003 0.000 0.193 57 K C 0.155 176.769 176.600 0.023 0.000 1.024 57 K CA 0.162 56.472 56.287 0.038 0.000 1.077 57 K CB 0.129 32.655 32.500 0.043 0.000 0.833 57 K HN 0.112 nan 8.250 nan 0.000 0.517 58 N N 1.055 119.752 118.700 -0.005 0.000 2.884 58 N HA 0.048 4.790 4.740 0.003 0.000 0.211 58 N C -1.774 173.702 175.510 -0.056 0.000 1.442 58 N CA -0.247 52.797 53.050 -0.010 0.000 0.757 58 N CB 0.393 38.877 38.487 -0.005 0.000 1.461 58 N HN -0.176 nan 8.380 nan 0.000 0.557 59 K N 1.533 121.898 120.400 -0.059 0.000 2.326 59 K HA 0.321 4.643 4.320 0.003 0.000 0.275 59 K C -2.315 174.158 176.600 -0.211 0.000 1.018 59 K CA -1.479 54.700 56.287 -0.180 0.000 0.962 59 K CB 0.470 32.865 32.500 -0.174 0.000 0.953 59 K HN 0.305 nan 8.250 nan 0.000 0.475 60 P HA -0.045 nan 4.420 nan 0.000 0.268 60 P C 0.096 177.119 177.300 -0.462 0.000 1.205 60 P CA 0.165 62.889 63.100 -0.627 0.000 0.771 60 P CB 0.713 31.490 31.700 -1.539 0.000 0.858 61 E N 3.000 123.080 120.200 -0.200 0.000 2.150 61 E HA -0.149 4.203 4.350 0.003 0.000 0.193 61 E C 1.271 177.932 176.600 0.101 0.000 0.985 61 E CA 1.125 57.562 56.400 0.063 0.000 0.814 61 E CB -0.243 29.512 29.700 0.092 0.000 0.752 61 E HN 0.621 nan 8.360 nan 0.000 0.466 62 W N -0.519 120.864 121.300 0.139 0.000 2.595 62 W HA -0.085 4.576 4.660 0.003 0.000 0.257 62 W C 1.301 177.855 176.519 0.058 0.000 1.267 62 W CA -0.222 57.180 57.345 0.094 0.000 1.300 62 W CB -0.808 28.695 29.460 0.073 0.000 1.120 62 W HN 0.034 nan 8.180 nan 0.000 0.618 63 F N 1.440 121.087 119.950 -0.504 0.000 2.293 63 F HA -0.018 4.510 4.527 0.003 0.000 0.300 63 F C 1.715 177.261 175.800 -0.424 0.000 1.086 63 F CA 0.739 58.384 58.000 -0.591 0.000 1.375 63 F CB -0.835 37.562 39.000 -1.006 0.000 1.045 63 F HN -0.271 nan 8.300 nan 0.000 0.516 64 F N 0.436 120.229 119.950 -0.262 0.000 2.407 64 F HA -0.045 4.483 4.527 0.003 0.000 0.299 64 F C 2.125 177.762 175.800 -0.271 0.000 1.097 64 F CA 0.798 58.606 58.000 -0.320 0.000 1.422 64 F CB -0.476 38.409 39.000 -0.193 0.000 1.067 64 F HN -0.157 nan 8.300 nan 0.000 0.539 65 K N 0.140 120.542 120.400 0.002 0.000 2.211 65 K HA -0.108 4.213 4.320 0.003 0.000 0.203 65 K C 1.851 178.403 176.600 -0.080 0.000 1.050 65 K CA 0.791 57.077 56.287 -0.002 0.000 0.945 65 K CB -0.042 32.511 32.500 0.088 0.000 0.732 65 K HN 0.143 nan 8.250 nan 0.000 0.451 66 K N 0.540 120.814 120.400 -0.210 0.000 2.076 66 K HA -0.026 4.296 4.320 0.003 0.000 0.204 66 K C 0.780 177.183 176.600 -0.328 0.000 1.051 66 K CA 0.743 56.870 56.287 -0.266 0.000 0.949 66 K CB -0.250 31.954 32.500 -0.494 0.000 0.726 66 K HN 0.046 nan 8.250 nan 0.000 0.443 67 N N -0.171 118.158 118.700 -0.619 0.000 2.519 67 N HA 0.184 4.925 4.740 0.003 0.000 0.291 67 N C -2.619 172.542 175.510 -0.581 0.000 1.107 67 N CA -1.788 50.873 53.050 -0.649 0.000 0.904 67 N CB 2.032 40.104 38.487 -0.692 0.000 1.500 67 N HN -0.293 nan 8.380 nan 0.000 0.510 68 P HA 0.035 nan 4.420 nan 0.000 0.220 68 P C 0.774 177.879 177.300 -0.326 0.000 1.148 68 P CA 1.095 63.953 63.100 -0.402 0.000 0.803 68 P CB 0.014 31.368 31.700 -0.577 0.000 0.782 69 F N -1.018 118.785 119.950 -0.245 0.000 2.604 69 F HA 0.180 4.709 4.527 0.003 0.000 0.298 69 F C 1.787 177.563 175.800 -0.041 0.000 1.131 69 F CA 0.671 58.593 58.000 -0.130 0.000 1.457 69 F CB -1.024 37.855 39.000 -0.202 0.000 1.095 69 F HN -0.035 nan 8.300 nan 0.000 0.574 70 G N 1.590 110.348 108.800 -0.069 0.000 2.249 70 G HA2 -0.299 3.662 3.960 0.003 0.000 0.273 70 G HA3 -0.299 3.662 3.960 0.003 0.000 0.273 70 G C -0.152 174.785 174.900 0.061 0.000 1.036 70 G CA 0.036 44.992 45.100 -0.241 0.000 0.824 70 G HN 0.322 nan 8.290 nan 0.000 0.504 71 L N -0.734 120.528 121.223 0.064 0.000 2.330 71 L HA 0.817 5.159 4.340 0.003 0.000 0.271 71 L C 0.836 177.863 176.870 0.260 0.000 1.013 71 L CA -1.558 53.375 54.840 0.155 0.000 0.816 71 L CB 1.888 43.989 42.059 0.069 0.000 1.287 71 L HN 0.170 nan 8.230 nan 0.000 0.435 72 V N -0.974 119.103 119.914 0.271 0.000 2.713 72 V HA 0.688 4.809 4.120 0.003 0.000 0.307 72 V C -2.484 173.756 176.094 0.242 0.000 1.052 72 V CA -1.928 60.550 62.300 0.298 0.000 0.967 72 V CB 1.019 32.986 31.823 0.239 0.000 1.019 72 V HN 0.582 nan 8.190 nan 0.000 0.459 73 P HA 0.624 nan 4.420 nan 0.000 0.282 73 P C -1.141 176.340 177.300 0.301 0.000 1.259 73 P CA -0.614 62.647 63.100 0.269 0.000 0.826 73 P CB 1.648 33.478 31.700 0.218 0.000 1.064 74 V N 1.613 121.744 119.914 0.361 0.000 2.733 74 V HA 0.341 4.463 4.120 0.003 0.000 0.306 74 V C -0.005 176.304 176.094 0.358 0.000 1.084 74 V CA -0.646 61.878 62.300 0.374 0.000 0.905 74 V CB 1.899 33.963 31.823 0.401 0.000 1.010 74 V HN 0.383 nan 8.190 nan 0.000 0.424 75 L N 3.375 124.732 121.223 0.225 0.000 2.343 75 L HA 0.704 5.045 4.340 0.003 0.000 0.275 75 L C -0.081 176.886 176.870 0.162 0.000 1.056 75 L CA -0.240 54.686 54.840 0.143 0.000 0.804 75 L CB 1.692 43.778 42.059 0.045 0.000 1.203 75 L HN 0.748 nan 8.230 nan 0.000 0.440 76 E N 2.415 122.696 120.200 0.136 0.000 2.274 76 E HA 0.238 4.590 4.350 0.003 0.000 0.269 76 E C -1.427 175.231 176.600 0.097 0.000 0.891 76 E CA -0.718 55.768 56.400 0.143 0.000 0.784 76 E CB 1.537 31.392 29.700 0.258 0.000 1.225 76 E HN 0.700 nan 8.360 nan 0.000 0.412 77 N N 1.316 120.073 118.700 0.095 0.000 2.530 77 N HA 0.144 4.885 4.740 0.003 0.000 0.283 77 N C 0.663 176.226 175.510 0.089 0.000 1.238 77 N CA -0.140 52.979 53.050 0.116 0.000 0.971 77 N CB 0.910 39.495 38.487 0.164 0.000 1.195 77 N HN 0.328 nan 8.380 nan 0.000 0.583 78 S N -1.331 114.421 115.700 0.087 0.000 2.474 78 S HA -0.169 4.302 4.470 0.003 0.000 0.235 78 S C 1.080 175.711 174.600 0.052 0.000 0.997 78 S CA 0.741 58.978 58.200 0.061 0.000 0.949 78 S CB -0.619 62.615 63.200 0.056 0.000 0.766 78 S HN 0.672 nan 8.310 nan 0.000 0.517 79 Q N 0.655 120.490 119.800 0.058 0.000 2.444 79 Q HA 0.295 4.637 4.340 0.003 0.000 0.206 79 Q C 1.478 177.505 176.000 0.045 0.000 0.948 79 Q CA 0.284 56.116 55.803 0.047 0.000 0.946 79 Q CB -0.158 28.610 28.738 0.049 0.000 1.027 79 Q HN 0.774 nan 8.270 nan 0.000 0.513 80 G N 0.844 109.676 108.800 0.053 0.000 2.179 80 G HA2 -0.319 3.642 3.960 0.003 0.000 0.260 80 G HA3 -0.319 3.642 3.960 0.003 0.000 0.260 80 G C -0.042 174.889 174.900 0.053 0.000 0.977 80 G CA -0.031 45.102 45.100 0.055 0.000 0.641 80 G HN 0.364 nan 8.290 nan 0.000 0.533 81 Q N -0.412 119.413 119.800 0.041 0.000 2.392 81 Q HA 0.599 4.941 4.340 0.003 0.000 0.262 81 Q C 0.263 176.270 176.000 0.012 0.000 1.003 81 Q CA 0.272 56.085 55.803 0.016 0.000 0.888 81 Q CB 0.922 29.657 28.738 -0.006 0.000 1.260 81 Q HN 0.461 nan 8.270 nan 0.000 0.435 82 L N 3.160 124.386 121.223 0.005 0.000 2.362 82 L HA 0.593 4.934 4.340 0.003 0.000 0.275 82 L C -0.721 176.128 176.870 -0.034 0.000 0.998 82 L CA -0.582 54.281 54.840 0.039 0.000 0.820 82 L CB 1.360 43.479 42.059 0.099 0.000 1.270 82 L HN 0.514 nan 8.230 nan 0.000 0.415 83 I N 2.969 123.514 120.570 -0.042 0.000 2.499 83 I HA 0.414 4.586 4.170 0.003 0.000 0.288 83 I C -0.916 175.217 176.117 0.026 0.000 1.048 83 I CA -0.610 60.608 61.300 -0.136 0.000 1.062 83 I CB 1.727 39.568 38.000 -0.264 0.000 1.238 83 I HN 0.453 nan 8.210 nan 0.000 0.426 84 Y N 2.935 123.259 120.300 0.041 0.000 2.693 84 Y HA 0.769 5.321 4.550 0.003 0.000 0.331 84 Y C -0.729 175.217 175.900 0.077 0.000 1.092 84 Y CA -1.522 56.623 58.100 0.076 0.000 1.131 84 Y CB 0.923 39.435 38.460 0.086 0.000 1.318 84 Y HN 0.477 nan 8.280 nan 0.000 0.510 85 E N -0.072 120.322 120.200 0.322 0.000 7.494 85 E HA -0.162 4.190 4.350 0.003 0.000 0.356 85 E C 0.678 177.368 176.600 0.151 0.000 0.670 85 E CA 0.614 57.116 56.400 0.169 0.000 1.219 85 E CB -0.900 28.861 29.700 0.101 0.000 0.933 85 E HN 0.963 nan 8.360 nan 0.000 0.264 86 S N 2.103 117.915 115.700 0.188 0.000 2.365 86 S HA -0.247 4.225 4.470 0.003 0.000 0.225 86 S C 1.865 176.586 174.600 0.201 0.000 1.039 86 S CA 1.657 59.999 58.200 0.237 0.000 1.033 86 S CB -0.179 63.246 63.200 0.376 0.000 0.887 86 S HN 0.767 nan 8.310 nan 0.000 0.447 87 A N 1.968 124.903 122.820 0.192 0.000 1.933 87 A HA 0.084 4.406 4.320 0.003 0.000 0.218 87 A C 2.267 179.925 177.584 0.123 0.000 1.175 87 A CA 1.478 53.609 52.037 0.158 0.000 0.628 87 A CB -0.840 18.243 19.000 0.139 0.000 0.814 87 A HN 0.635 nan 8.150 nan 0.000 0.444 88 I N 0.266 120.895 120.570 0.099 0.000 2.142 88 I HA -0.244 3.928 4.170 0.003 0.000 0.240 88 I C 2.917 179.105 176.117 0.117 0.000 1.078 88 I CA 1.847 63.194 61.300 0.079 0.000 1.343 88 I CB -1.134 36.872 38.000 0.009 0.000 1.046 88 I HN 0.532 nan 8.210 nan 0.000 0.405 89 T N -0.792 113.830 114.554 0.114 0.000 2.665 89 T HA -0.246 4.106 4.350 0.003 0.000 0.268 89 T C 2.015 176.823 174.700 0.180 0.000 1.035 89 T CA 1.764 63.947 62.100 0.139 0.000 1.151 89 T CB -1.185 67.758 68.868 0.125 0.000 0.862 89 T HN 0.387 nan 8.240 nan 0.000 0.438 90 C N 1.528 120.916 119.300 0.147 0.000 2.429 90 C HA 0.042 4.503 4.460 0.003 0.000 0.277 90 C C 2.870 177.935 174.990 0.126 0.000 1.262 90 C CA 0.941 60.033 59.018 0.124 0.000 1.733 90 C CB -1.228 26.587 27.740 0.125 0.000 2.010 90 C HN 0.761 nan 8.230 nan 0.000 0.483 91 E N -0.521 119.760 120.200 0.135 0.000 2.107 91 E HA -0.232 4.120 4.350 0.003 0.000 0.191 91 E C 1.959 178.638 176.600 0.130 0.000 0.982 91 E CA 1.027 57.495 56.400 0.114 0.000 0.809 91 E CB -0.320 29.440 29.700 0.100 0.000 0.756 91 E HN 0.770 nan 8.360 nan 0.000 0.459 92 Y N 1.188 121.524 120.300 0.060 0.000 2.181 92 Y HA -0.212 4.339 4.550 0.003 0.000 0.288 92 Y C 1.882 177.852 175.900 0.117 0.000 1.146 92 Y CA 1.655 59.799 58.100 0.074 0.000 1.164 92 Y CB -0.184 38.318 38.460 0.069 0.000 0.982 92 Y HN 0.025 nan 8.280 nan 0.000 0.515 93 L N 0.003 121.330 121.223 0.174 0.000 2.017 93 L HA -0.235 4.106 4.340 0.003 0.000 0.208 93 L C 2.192 179.090 176.870 0.046 0.000 1.073 93 L CA 1.916 56.817 54.840 0.101 0.000 0.745 93 L CB -0.640 41.453 42.059 0.056 0.000 0.894 93 L HN 0.226 nan 8.230 nan 0.000 0.432 94 D N -0.267 120.151 120.400 0.030 0.000 2.178 94 D HA -0.186 4.456 4.640 0.003 0.000 0.201 94 D C 2.076 178.373 176.300 -0.005 0.000 0.980 94 D CA 1.094 55.109 54.000 0.025 0.000 0.842 94 D CB 0.222 41.044 40.800 0.036 0.000 0.948 94 D HN 0.287 nan 8.370 nan 0.000 0.472 95 E N -0.815 119.350 120.200 -0.059 0.000 2.122 95 E HA 0.051 4.403 4.350 0.003 0.000 0.190 95 E C 1.813 178.316 176.600 -0.163 0.000 0.977 95 E CA 0.730 57.074 56.400 -0.094 0.000 0.820 95 E CB 0.082 29.728 29.700 -0.089 0.000 0.770 95 E HN 0.281 nan 8.360 nan 0.000 0.462 96 A N -0.098 122.553 122.820 -0.281 0.000 2.081 96 A HA 0.068 4.389 4.320 0.003 0.000 0.214 96 A C 0.095 177.450 177.584 -0.381 0.000 1.158 96 A CA 0.412 52.203 52.037 -0.409 0.000 0.724 96 A CB 0.147 18.665 19.000 -0.804 0.000 0.826 96 A HN 0.102 nan 8.150 nan 0.000 0.463 97 Y N -0.077 120.132 120.300 -0.153 0.000 2.468 97 Y HA 0.500 5.051 4.550 0.003 0.000 0.342 97 Y C -1.982 173.886 175.900 -0.054 0.000 1.021 97 Y CA -2.567 55.485 58.100 -0.079 0.000 1.079 97 Y CB 1.307 39.735 38.460 -0.055 0.000 1.226 97 Y HN 0.071 nan 8.280 nan 0.000 0.460 98 P HA 0.533 nan 4.420 nan 0.000 0.297 98 P C 0.036 177.373 177.300 0.063 0.000 1.303 98 P CA 0.194 63.325 63.100 0.052 0.000 0.753 98 P CB 1.026 32.746 31.700 0.033 0.000 1.281 99 G N -0.867 107.955 108.800 0.037 0.000 2.610 99 G HA2 -0.151 3.811 3.960 0.003 0.000 0.304 99 G HA3 -0.151 3.811 3.960 0.003 0.000 0.304 99 G C -0.637 174.277 174.900 0.023 0.000 1.309 99 G CA -0.218 44.900 45.100 0.030 0.000 0.906 99 G HN 0.842 nan 8.290 nan 0.000 0.521 100 K N 0.533 120.944 120.400 0.018 0.000 2.491 100 K HA 0.167 4.489 4.320 0.003 0.000 0.279 100 K C 0.640 177.253 176.600 0.022 0.000 1.026 100 K CA 0.662 56.958 56.287 0.016 0.000 1.070 100 K CB 0.201 32.709 32.500 0.013 0.000 0.887 100 K HN 0.678 nan 8.250 nan 0.000 0.481 101 K N 4.480 124.892 120.400 0.020 0.000 2.270 101 K HA 0.083 4.405 4.320 0.003 0.000 0.276 101 K C 0.465 177.084 176.600 0.031 0.000 1.023 101 K CA -0.236 56.065 56.287 0.024 0.000 0.955 101 K CB 0.607 33.118 32.500 0.019 0.000 0.975 101 K HN 0.700 nan 8.250 nan 0.000 0.471 102 L N 3.961 125.209 121.223 0.043 0.000 2.701 102 L HA 0.231 4.573 4.340 0.003 0.000 0.238 102 L C -0.097 176.805 176.870 0.053 0.000 1.106 102 L CA -0.168 54.709 54.840 0.062 0.000 0.898 102 L CB 0.255 42.377 42.059 0.104 0.000 1.188 102 L HN 0.501 nan 8.230 nan 0.000 0.508 103 L N 0.377 121.624 121.223 0.041 0.000 2.331 103 L HA 0.460 4.802 4.340 0.003 0.000 0.275 103 L C -2.235 174.649 176.870 0.025 0.000 1.022 103 L CA -1.956 52.904 54.840 0.033 0.000 0.812 103 L CB 1.615 43.692 42.059 0.031 0.000 1.257 103 L HN -0.257 nan 8.230 nan 0.000 0.435 104 P HA 0.041 nan 4.420 nan 0.000 0.270 104 P C -0.358 176.956 177.300 0.023 0.000 1.223 104 P CA -0.194 62.920 63.100 0.023 0.000 0.785 104 P CB 0.790 32.504 31.700 0.023 0.000 0.923 105 D N -0.428 119.987 120.400 0.025 0.000 2.249 105 D HA -0.054 4.588 4.640 0.003 0.000 0.205 105 D C 0.189 176.508 176.300 0.031 0.000 0.962 105 D CA 0.930 54.945 54.000 0.024 0.000 0.860 105 D CB -0.188 40.625 40.800 0.022 0.000 0.955 105 D HN 0.481 nan 8.370 nan 0.000 0.505 106 D N 0.289 120.714 120.400 0.041 0.000 2.383 106 D HA 0.019 4.661 4.640 0.003 0.000 0.252 106 D C -1.623 174.713 176.300 0.060 0.000 1.166 106 D CA -1.427 52.608 54.000 0.059 0.000 0.879 106 D CB 1.858 42.709 40.800 0.084 0.000 1.164 106 D HN -0.164 nan 8.370 nan 0.000 0.462 107 P HA -0.188 nan 4.420 nan 0.000 0.215 107 P C 0.856 178.197 177.300 0.068 0.000 1.157 107 P CA 1.065 64.200 63.100 0.059 0.000 0.874 107 P CB -0.078 31.662 31.700 0.066 0.000 0.790 108 Y N 0.932 121.241 120.300 0.016 0.000 2.145 108 Y HA -0.179 4.372 4.550 0.003 0.000 0.286 108 Y C 2.229 178.141 175.900 0.020 0.000 1.145 108 Y CA 1.670 59.779 58.100 0.016 0.000 1.148 108 Y CB -0.763 37.705 38.460 0.014 0.000 0.981 108 Y HN -0.050 nan 8.280 nan 0.000 0.507 109 E N 0.136 120.323 120.200 -0.023 0.000 2.118 109 E HA -0.288 4.063 4.350 0.003 0.000 0.195 109 E C 2.168 178.680 176.600 -0.147 0.000 0.992 109 E CA 1.605 57.951 56.400 -0.091 0.000 0.804 109 E CB -0.148 29.582 29.700 0.050 0.000 0.741 109 E HN 0.437 nan 8.360 nan 0.000 0.458 110 K N 0.487 120.834 120.400 -0.088 0.000 2.057 110 K HA -0.104 4.218 4.320 0.003 0.000 0.206 110 K C 2.052 178.586 176.600 -0.111 0.000 1.050 110 K CA 1.143 57.390 56.287 -0.067 0.000 0.935 110 K CB -0.100 32.386 32.500 -0.022 0.000 0.715 110 K HN 0.074 nan 8.250 nan 0.000 0.439 111 A N 0.690 123.413 122.820 -0.161 0.000 1.940 111 A HA -0.213 4.109 4.320 0.003 0.000 0.219 111 A C 2.443 179.882 177.584 -0.242 0.000 1.176 111 A CA 1.717 53.651 52.037 -0.172 0.000 0.631 111 A CB -1.286 17.622 19.000 -0.153 0.000 0.814 111 A HN 0.652 nan 8.150 nan 0.000 0.446 112 C N -0.460 118.590 119.300 -0.417 0.000 2.429 112 C HA -0.135 4.327 4.460 0.003 0.000 0.277 112 C C 2.780 177.674 174.990 -0.160 0.000 1.262 112 C CA 1.523 60.325 59.018 -0.359 0.000 1.733 112 C CB -1.384 26.067 27.740 -0.481 0.000 2.010 112 C HN 0.677 nan 8.230 nan 0.000 0.483 113 Q N 0.242 119.970 119.800 -0.120 0.000 2.096 113 Q HA -0.235 4.107 4.340 0.003 0.000 0.204 113 Q C 2.178 178.145 176.000 -0.055 0.000 0.982 113 Q CA 1.754 57.522 55.803 -0.059 0.000 0.850 113 Q CB -0.226 28.495 28.738 -0.028 0.000 0.901 113 Q HN 0.692 nan 8.270 nan 0.000 0.422 114 K N 0.227 120.594 120.400 -0.056 0.000 2.103 114 K HA -0.022 4.299 4.320 0.003 0.000 0.204 114 K C 2.067 178.646 176.600 -0.036 0.000 1.052 114 K CA 0.981 57.248 56.287 -0.032 0.000 0.945 114 K CB 0.001 32.486 32.500 -0.024 0.000 0.722 114 K HN 0.139 nan 8.250 nan 0.000 0.443 115 M N 0.300 119.867 119.600 -0.056 0.000 2.159 115 M HA -0.145 4.337 4.480 0.003 0.000 0.263 115 M C 1.999 178.274 176.300 -0.041 0.000 1.063 115 M CA 1.524 56.798 55.300 -0.043 0.000 1.110 115 M CB -0.260 32.311 32.600 -0.049 0.000 1.374 115 M HN 0.128 nan 8.290 nan 0.000 0.411 116 I N -0.156 120.377 120.570 -0.061 0.000 2.315 116 I HA -0.275 3.896 4.170 0.003 0.000 0.248 116 I C 2.353 178.422 176.117 -0.080 0.000 1.117 116 I CA 0.700 61.944 61.300 -0.094 0.000 1.404 116 I CB -0.332 37.582 38.000 -0.144 0.000 1.071 116 I HN 0.254 nan 8.210 nan 0.000 0.419 117 L N 1.254 122.448 121.223 -0.049 0.000 2.042 117 L HA -0.244 4.097 4.340 0.003 0.000 0.210 117 L C 2.427 179.335 176.870 0.064 0.000 1.076 117 L CA 2.009 56.858 54.840 0.015 0.000 0.749 117 L CB -0.672 41.401 42.059 0.022 0.000 0.893 117 L HN 0.165 nan 8.230 nan 0.000 0.432 118 E N -0.381 119.830 120.200 0.019 0.000 2.077 118 E HA -0.219 4.133 4.350 0.003 0.000 0.193 118 E C 2.157 178.753 176.600 -0.007 0.000 0.989 118 E CA 1.623 58.025 56.400 0.004 0.000 0.800 118 E CB -0.484 29.211 29.700 -0.009 0.000 0.746 118 E HN 0.576 nan 8.360 nan 0.000 0.452 119 L N -0.479 120.741 121.223 -0.004 0.000 2.079 119 L HA -0.142 4.200 4.340 0.003 0.000 0.210 119 L C 2.204 179.077 176.870 0.005 0.000 1.081 119 L CA 1.251 56.085 54.840 -0.011 0.000 0.752 119 L CB -0.413 41.636 42.059 -0.016 0.000 0.896 119 L HN 0.213 nan 8.230 nan 0.000 0.433 120 F N 0.374 120.249 119.950 -0.125 0.000 2.661 120 F HA -0.095 4.434 4.527 0.002 0.000 0.298 120 F C 2.523 178.218 175.800 -0.176 0.000 1.137 120 F CA 0.695 58.616 58.000 -0.132 0.000 1.454 120 F CB -0.160 38.758 39.000 -0.137 0.000 1.103 120 F HN 0.082 nan 8.300 nan 0.000 0.577 121 S N -0.239 115.356 115.700 -0.174 0.000 2.469 121 S HA -0.168 4.304 4.470 0.003 0.000 0.238 121 S C 1.706 176.095 174.600 -0.352 0.000 0.998 121 S CA 0.862 58.933 58.200 -0.216 0.000 0.957 121 S CB -0.551 62.599 63.200 -0.083 0.000 0.764 121 S HN 0.516 nan 8.310 nan 0.000 0.514 122 K N 0.671 120.832 120.400 -0.398 0.000 2.356 122 K HA 0.220 4.542 4.320 0.003 0.000 0.195 122 K C 1.806 178.096 176.600 -0.516 0.000 1.037 122 K CA 0.493 56.554 56.287 -0.377 0.000 1.014 122 K CB -0.161 32.159 32.500 -0.299 0.000 0.815 122 K HN 0.270 nan 8.250 nan 0.000 0.507 123 V N 2.178 121.623 119.914 -0.782 0.000 2.287 123 V HA -0.183 3.939 4.120 0.003 0.000 0.248 123 V C -0.917 174.771 176.094 -0.677 0.000 1.053 123 V CA 1.887 63.691 62.300 -0.827 0.000 1.027 123 V CB -1.144 29.953 31.823 -1.211 0.000 0.646 123 V HN 0.150 nan 8.190 nan 0.000 0.447 124 P HA -0.094 nan 4.420 nan 0.000 0.216 124 P C 1.944 179.191 177.300 -0.088 0.000 1.150 124 P CA 1.680 64.439 63.100 -0.570 0.000 0.837 124 P CB -0.058 31.308 31.700 -0.556 0.000 0.786 125 S N -1.013 114.603 115.700 -0.138 0.000 2.387 125 S HA -0.017 4.455 4.470 0.003 0.000 0.226 125 S C 1.835 176.396 174.600 -0.065 0.000 1.026 125 S CA 0.786 58.958 58.200 -0.047 0.000 0.972 125 S CB -0.974 62.178 63.200 -0.081 0.000 0.814 125 S HN 0.099 nan 8.310 nan 0.000 0.477 126 L N 1.169 122.274 121.223 -0.198 0.000 2.012 126 L HA -0.125 4.217 4.340 0.003 0.000 0.210 126 L C 2.365 179.255 176.870 0.033 0.000 1.073 126 L CA 1.088 55.752 54.840 -0.293 0.000 0.748 126 L CB -0.865 40.726 42.059 -0.780 0.000 0.891 126 L HN 0.207 nan 8.230 nan 0.000 0.431 127 V N 0.313 120.349 119.914 0.204 0.000 2.231 127 V HA -0.288 3.834 4.120 0.003 0.000 0.248 127 V C 2.669 178.954 176.094 0.318 0.000 1.054 127 V CA 2.180 64.716 62.300 0.392 0.000 1.015 127 V CB -1.566 30.467 31.823 0.351 0.000 0.638 127 V HN 0.607 nan 8.190 nan 0.000 0.444 128 G N -0.271 108.674 108.800 0.242 0.000 2.599 128 G HA2 -0.339 3.623 3.960 0.003 0.000 0.219 128 G HA3 -0.339 3.623 3.960 0.003 0.000 0.219 128 G C 1.814 176.831 174.900 0.195 0.000 1.193 128 G CA 1.651 46.883 45.100 0.220 0.000 0.778 128 G HN 0.531 nan 8.290 nan 0.000 0.589 129 S N 0.432 116.225 115.700 0.155 0.000 2.343 129 S HA -0.117 4.354 4.470 0.003 0.000 0.219 129 S C 1.924 176.632 174.600 0.180 0.000 1.033 129 S CA 1.305 59.580 58.200 0.125 0.000 1.014 129 S CB -0.538 62.702 63.200 0.066 0.000 0.915 129 S HN 0.388 nan 8.310 nan 0.000 0.435 130 F N 2.335 122.364 119.950 0.131 0.000 2.115 130 F HA -0.220 4.308 4.527 0.003 0.000 0.300 130 F C 1.870 177.756 175.800 0.142 0.000 1.092 130 F CA 1.193 59.304 58.000 0.185 0.000 1.245 130 F CB -0.448 38.764 39.000 0.354 0.000 0.995 130 F HN 0.140 nan 8.300 nan 0.000 0.481 131 I N -0.015 120.680 120.570 0.208 0.000 2.069 131 I HA -0.387 3.784 4.170 0.003 0.000 0.237 131 I C 2.609 178.740 176.117 0.023 0.000 1.053 131 I CA 1.943 63.303 61.300 0.101 0.000 1.311 131 I CB -0.520 37.582 38.000 0.171 0.000 1.030 131 I HN 0.117 nan 8.210 nan 0.000 0.398 132 R N 0.962 121.512 120.500 0.083 0.000 2.082 132 R HA -0.089 4.252 4.340 0.003 0.000 0.228 132 R C 1.070 177.363 176.300 -0.011 0.000 1.140 132 R CA 1.105 57.246 56.100 0.067 0.000 0.920 132 R CB -0.962 29.378 30.300 0.067 0.000 0.828 132 R HN 0.496 nan 8.270 nan 0.000 0.430 133 S N 2.834 118.520 115.700 -0.024 0.000 4.575 133 S HA -0.190 4.282 4.470 0.003 0.000 0.533 133 S C 1.269 175.836 174.600 -0.055 0.000 0.829 133 S CA 0.483 58.658 58.200 -0.041 0.000 1.281 133 S CB 0.065 63.234 63.200 -0.051 0.000 1.614 133 S HN 0.431 nan 8.310 nan 0.000 0.423 134 Q N 3.092 122.872 119.800 -0.034 0.000 2.049 134 Q HA -0.154 4.188 4.340 0.003 0.000 0.198 134 Q C 0.272 176.253 176.000 -0.031 0.000 0.971 134 Q CA 1.063 56.847 55.803 -0.032 0.000 0.833 134 Q CB -0.912 27.812 28.738 -0.022 0.000 0.896 134 Q HN 0.967 nan 8.270 nan 0.000 0.434 135 N N 2.102 120.792 118.700 -0.018 0.000 2.475 135 N HA 0.023 4.765 4.740 0.003 0.000 0.267 135 N C 0.334 175.850 175.510 0.009 0.000 1.169 135 N CA -0.091 52.956 53.050 -0.005 0.000 0.947 135 N CB 0.770 39.261 38.487 0.005 0.000 1.061 135 N HN 0.026 nan 8.380 nan 0.000 0.466 136 K N 1.138 121.542 120.400 0.006 0.000 2.442 136 K HA -0.115 4.206 4.320 0.003 0.000 0.199 136 K C 0.545 177.252 176.600 0.178 0.000 1.044 136 K CA 0.860 57.158 56.287 0.019 0.000 0.941 136 K CB 0.169 32.652 32.500 -0.029 0.000 0.759 136 K HN 0.603 nan 8.250 nan 0.000 0.472 137 E N 0.930 121.210 120.200 0.135 0.000 2.122 137 E HA -0.100 4.251 4.350 0.003 0.000 0.190 137 E C 1.371 178.046 176.600 0.125 0.000 0.977 137 E CA 0.718 57.206 56.400 0.146 0.000 0.820 137 E CB -0.106 29.637 29.700 0.072 0.000 0.770 137 E HN 0.384 nan 8.360 nan 0.000 0.462 138 D N 0.873 121.333 120.400 0.100 0.000 2.263 138 D HA -0.185 4.456 4.640 0.003 0.000 0.208 138 D C 1.996 178.368 176.300 0.121 0.000 0.971 138 D CA 0.735 54.779 54.000 0.073 0.000 0.867 138 D CB -0.581 40.250 40.800 0.052 0.000 0.929 138 D HN 0.364 nan 8.370 nan 0.000 0.492 139 Y N 1.767 122.107 120.300 0.068 0.000 2.128 139 Y HA -0.131 4.421 4.550 0.003 0.000 0.284 139 Y C 2.425 178.460 175.900 0.226 0.000 1.154 139 Y CA 1.508 59.718 58.100 0.183 0.000 1.149 139 Y CB -0.641 37.880 38.460 0.102 0.000 0.976 139 Y HN -0.041 nan 8.280 nan 0.000 0.505 140 A N 1.041 123.320 122.820 -0.902 0.000 1.930 140 A HA -0.005 4.316 4.320 0.003 0.000 0.217 140 A C 2.457 179.870 177.584 -0.285 0.000 1.175 140 A CA 1.567 53.128 52.037 -0.792 0.000 0.627 140 A CB -1.668 16.981 19.000 -0.585 0.000 0.815 140 A HN 0.678 nan 8.150 nan 0.000 0.443 141 G N -0.381 108.328 108.800 -0.152 0.000 2.408 141 G HA2 -0.095 3.866 3.960 0.003 0.000 0.217 141 G HA3 -0.095 3.866 3.960 0.003 0.000 0.217 141 G C 1.519 176.381 174.900 -0.064 0.000 1.150 141 G CA 0.921 45.970 45.100 -0.085 0.000 0.776 141 G HN 0.422 nan 8.290 nan 0.000 0.542 142 L N -0.133 121.098 121.223 0.014 0.000 2.179 142 L HA 0.039 4.381 4.340 0.003 0.000 0.208 142 L C 2.892 179.806 176.870 0.075 0.000 1.096 142 L CA 0.632 55.495 54.840 0.038 0.000 0.779 142 L CB -0.209 42.026 42.059 0.293 0.000 0.922 142 L HN 0.071 nan 8.230 nan 0.000 0.443 143 K N 0.476 120.960 120.400 0.139 0.000 2.097 143 K HA -0.187 4.135 4.320 0.003 0.000 0.206 143 K C 1.864 178.478 176.600 0.023 0.000 1.049 143 K CA 1.317 57.676 56.287 0.121 0.000 0.933 143 K CB -0.131 32.368 32.500 -0.001 0.000 0.717 143 K HN 0.431 nan 8.250 nan 0.000 0.442 144 E N 0.533 120.697 120.200 -0.059 0.000 2.110 144 E HA -0.189 4.163 4.350 0.003 0.000 0.193 144 E C 1.875 178.407 176.600 -0.114 0.000 0.988 144 E CA 0.934 57.283 56.400 -0.086 0.000 0.804 144 E CB 0.059 29.704 29.700 -0.092 0.000 0.745 144 E HN 0.180 nan 8.360 nan 0.000 0.458 145 E N -0.032 120.062 120.200 -0.177 0.000 2.152 145 E HA -0.104 4.248 4.350 0.003 0.000 0.192 145 E C 1.394 177.749 176.600 -0.409 0.000 0.983 145 E CA 0.765 56.992 56.400 -0.289 0.000 0.818 145 E CB -0.087 29.397 29.700 -0.360 0.000 0.758 145 E HN 0.213 nan 8.360 nan 0.000 0.467 146 F N 0.382 120.133 119.950 -0.332 0.000 2.060 146 F HA -0.157 4.372 4.527 0.003 0.000 0.295 146 F C 2.386 177.885 175.800 -0.502 0.000 1.120 146 F CA 0.988 58.641 58.000 -0.579 0.000 1.205 146 F CB -0.111 38.600 39.000 -0.480 0.000 0.986 146 F HN -0.073 nan 8.300 nan 0.000 0.470 147 R N 0.703 121.219 120.500 0.027 0.000 2.133 147 R HA -0.233 4.108 4.340 0.003 0.000 0.247 147 R C 2.029 178.445 176.300 0.193 0.000 1.151 147 R CA 1.651 57.833 56.100 0.136 0.000 0.971 147 R CB -0.846 29.359 30.300 -0.158 0.000 0.866 147 R HN 0.322 nan 8.270 nan 0.000 0.447 148 K N 0.695 121.091 120.400 -0.007 0.000 2.031 148 K HA -0.108 4.214 4.320 0.003 0.000 0.205 148 K C 1.818 178.397 176.600 -0.036 0.000 1.049 148 K CA 1.160 57.439 56.287 -0.013 0.000 0.939 148 K CB 0.155 32.604 32.500 -0.085 0.000 0.717 148 K HN -0.028 nan 8.250 nan 0.000 0.438 149 E N 0.044 120.139 120.200 -0.175 0.000 2.152 149 E HA -0.133 4.219 4.350 0.003 0.000 0.192 149 E C 1.889 178.496 176.600 0.012 0.000 0.983 149 E CA 1.012 57.305 56.400 -0.178 0.000 0.818 149 E CB -0.156 29.324 29.700 -0.366 0.000 0.758 149 E HN 0.417 nan 8.360 nan 0.000 0.467 150 F N 1.075 121.103 119.950 0.130 0.000 2.146 150 F HA -0.148 4.381 4.527 0.003 0.000 0.298 150 F C 2.596 178.445 175.800 0.082 0.000 1.096 150 F CA 0.934 59.038 58.000 0.173 0.000 1.275 150 F CB -0.336 38.818 39.000 0.256 0.000 1.008 150 F HN -0.022 nan 8.300 nan 0.000 0.480 151 T N 0.150 114.859 114.554 0.258 0.000 2.699 151 T HA -0.231 4.121 4.350 0.003 0.000 0.268 151 T C 1.820 176.577 174.700 0.095 0.000 1.036 151 T CA 1.436 63.608 62.100 0.121 0.000 1.147 151 T CB -0.279 68.694 68.868 0.175 0.000 0.862 151 T HN 0.177 nan 8.240 nan 0.000 0.446 152 K N 0.428 120.882 120.400 0.091 0.000 2.044 152 K HA -0.050 4.272 4.320 0.003 0.000 0.210 152 K C 2.237 178.879 176.600 0.071 0.000 1.049 152 K CA 1.251 57.572 56.287 0.057 0.000 0.927 152 K CB -0.370 32.143 32.500 0.021 0.000 0.713 152 K HN 0.287 nan 8.250 nan 0.000 0.443 153 L N 0.380 121.673 121.223 0.117 0.000 2.093 153 L HA -0.200 4.141 4.340 0.003 0.000 0.208 153 L C 2.506 179.454 176.870 0.129 0.000 1.085 153 L CA 1.115 56.017 54.840 0.104 0.000 0.755 153 L CB -0.271 41.875 42.059 0.146 0.000 0.904 153 L HN 0.234 nan 8.230 nan 0.000 0.435 154 E N -0.093 120.175 120.200 0.113 0.000 2.028 154 E HA -0.168 4.184 4.350 0.003 0.000 0.191 154 E C 1.998 178.625 176.600 0.046 0.000 0.988 154 E CA 1.587 58.026 56.400 0.065 0.000 0.799 154 E CB 0.034 29.736 29.700 0.004 0.000 0.755 154 E HN 0.189 nan 8.360 nan 0.000 0.447 155 V N -0.109 119.830 119.914 0.042 0.000 2.426 155 V HA -0.089 4.033 4.120 0.003 0.000 0.242 155 V C 2.103 178.219 176.094 0.036 0.000 1.036 155 V CA 0.909 63.228 62.300 0.031 0.000 1.044 155 V CB -0.329 31.512 31.823 0.029 0.000 0.688 155 V HN 0.200 nan 8.190 nan 0.000 0.462 156 L N 0.968 122.215 121.223 0.040 0.000 2.093 156 L HA -0.112 4.229 4.340 0.003 0.000 0.208 156 L C 2.775 179.672 176.870 0.045 0.000 1.085 156 L CA 2.522 57.383 54.840 0.035 0.000 0.755 156 L CB -1.395 40.679 42.059 0.027 0.000 0.904 156 L HN 0.606 nan 8.230 nan 0.000 0.435 157 T N -4.278 110.314 114.554 0.063 0.000 2.942 157 T HA -0.118 4.234 4.350 0.003 0.000 0.265 157 T C 1.345 176.089 174.700 0.074 0.000 1.062 157 T CA 0.647 62.799 62.100 0.086 0.000 1.139 157 T CB -0.408 68.560 68.868 0.166 0.000 0.883 157 T HN 0.284 nan 8.240 nan 0.000 0.468 158 N N 1.387 120.120 118.700 0.053 0.000 2.727 158 N HA -0.177 4.564 4.740 0.003 0.000 0.249 158 N C -0.264 175.251 175.510 0.007 0.000 1.048 158 N CA 0.671 53.736 53.050 0.025 0.000 0.714 158 N CB -1.620 36.881 38.487 0.024 0.000 0.959 158 N HN 0.826 nan 8.380 nan 0.000 0.544 159 K N 0.872 121.268 120.400 -0.007 0.000 2.441 159 K HA -0.131 4.191 4.320 0.003 0.000 0.273 159 K C 0.727 177.269 176.600 -0.098 0.000 1.090 159 K CA 0.873 57.109 56.287 -0.086 0.000 1.158 159 K CB 0.286 32.635 32.500 -0.252 0.000 0.847 159 K HN 0.267 nan 8.250 nan 0.000 0.483 160 K N 2.038 122.394 120.400 -0.074 0.000 2.374 160 K HA 0.048 4.370 4.320 0.003 0.000 0.202 160 K C 0.009 176.560 176.600 -0.081 0.000 1.040 160 K CA 0.026 56.273 56.287 -0.066 0.000 1.085 160 K CB 1.007 33.487 32.500 -0.034 0.000 0.873 160 K HN 0.722 nan 8.250 nan 0.000 0.539 161 T N -3.486 111.004 114.554 -0.107 0.000 2.927 161 T HA 0.203 4.555 4.350 0.003 0.000 0.286 161 T C 1.242 175.825 174.700 -0.195 0.000 1.040 161 T CA -0.696 61.342 62.100 -0.105 0.000 1.010 161 T CB 1.608 70.451 68.868 -0.041 0.000 1.177 161 T HN -0.183 nan 8.240 nan 0.000 0.546 162 T N 0.541 114.957 114.554 -0.230 0.000 2.684 162 T HA 0.074 4.426 4.350 0.003 0.000 0.267 162 T C 0.028 174.335 174.700 -0.655 0.000 1.036 162 T CA 1.523 63.325 62.100 -0.497 0.000 1.148 162 T CB -0.561 67.927 68.868 -0.634 0.000 0.863 162 T HN 0.536 nan 8.240 nan 0.000 0.436 163 F N -1.667 118.242 119.950 -0.068 0.000 2.594 163 F HA 0.484 5.013 4.527 0.004 0.000 0.335 163 F C 0.595 176.289 175.800 -0.177 0.000 1.058 163 F CA -1.515 56.473 58.000 -0.021 0.000 0.981 163 F CB 0.846 39.871 39.000 0.041 0.000 1.289 163 F HN -0.150 nan 8.300 nan 0.000 0.490 164 F N 0.303 120.317 119.950 0.107 0.000 2.451 164 F HA 0.012 4.540 4.527 0.003 0.000 0.299 164 F C 2.129 177.927 175.800 -0.004 0.000 1.101 164 F CA 1.196 59.159 58.000 -0.061 0.000 1.436 164 F CB -0.247 38.633 39.000 -0.199 0.000 1.074 164 F HN 0.599 nan 8.300 nan 0.000 0.553 165 G N -0.951 107.966 108.800 0.195 0.000 3.126 165 G HA2 0.484 4.446 3.960 0.003 0.000 0.224 165 G HA3 0.484 4.446 3.960 0.003 0.000 0.224 165 G C 0.590 175.547 174.900 0.096 0.000 1.142 165 G CA 0.399 45.569 45.100 0.116 0.000 0.759 165 G HN 0.597 nan 8.290 nan 0.000 0.550 166 G N 0.616 109.485 108.800 0.115 0.000 2.278 166 G HA2 -0.003 3.959 3.960 0.003 0.000 0.265 166 G HA3 -0.003 3.959 3.960 0.003 0.000 0.265 166 G C 0.460 175.448 174.900 0.146 0.000 1.329 166 G CA 0.216 45.374 45.100 0.096 0.000 1.017 166 G HN 0.420 nan 8.290 nan 0.000 0.472 167 N N 0.011 118.783 118.700 0.119 0.000 2.494 167 N HA 0.133 4.874 4.740 0.003 0.000 0.182 167 N C 0.850 176.527 175.510 0.279 0.000 1.076 167 N CA 1.450 54.587 53.050 0.146 0.000 0.908 167 N CB -0.037 38.493 38.487 0.071 0.000 0.967 167 N HN 1.295 nan 8.380 nan 0.000 0.449 168 S N -0.564 115.257 115.700 0.202 0.000 2.542 168 S HA 0.465 4.937 4.470 0.003 0.000 0.293 168 S C -0.212 174.191 174.600 -0.327 0.000 1.089 168 S CA -1.153 57.057 58.200 0.016 0.000 0.961 168 S CB 1.554 64.736 63.200 -0.031 0.000 1.062 168 S HN 0.196 nan 8.310 nan 0.000 0.483 169 I N 3.081 123.055 120.570 -0.993 0.000 2.815 169 I HA 0.241 4.413 4.170 0.003 0.000 0.291 169 I C 0.494 176.316 176.117 -0.491 0.000 1.209 169 I CA 0.807 61.411 61.300 -1.160 0.000 1.431 169 I CB 0.458 37.666 38.000 -1.321 0.000 1.351 169 I HN 1.073 nan 8.210 nan 0.000 0.585 170 S N 5.903 121.390 115.700 -0.355 0.000 2.998 170 S HA 0.305 4.777 4.470 0.003 0.000 0.321 170 S C 0.410 174.988 174.600 -0.037 0.000 1.171 170 S CA -0.747 57.382 58.200 -0.118 0.000 0.882 170 S CB 1.044 64.223 63.200 -0.035 0.000 1.301 170 S HN 0.696 nan 8.310 nan 0.000 0.629 171 M N 0.497 120.143 119.600 0.076 0.000 2.086 171 M HA 0.111 4.593 4.480 0.003 0.000 0.261 171 M C 1.778 178.155 176.300 0.129 0.000 1.067 171 M CA 1.660 57.052 55.300 0.153 0.000 1.116 171 M CB -1.207 31.461 32.600 0.114 0.000 1.348 171 M HN 0.748 nan 8.290 nan 0.000 0.407 172 I N 0.714 121.326 120.570 0.070 0.000 2.264 172 I HA -0.311 3.861 4.170 0.003 0.000 0.248 172 I C 1.670 177.832 176.117 0.074 0.000 1.111 172 I CA 1.902 63.227 61.300 0.042 0.000 1.382 172 I CB -0.784 37.222 38.000 0.010 0.000 1.060 172 I HN 0.402 nan 8.210 nan 0.000 0.418 173 D N -0.501 119.974 120.400 0.123 0.000 2.097 173 D HA -0.247 4.395 4.640 0.003 0.000 0.195 173 D C 2.195 178.658 176.300 0.273 0.000 0.989 173 D CA 1.850 56.023 54.000 0.288 0.000 0.827 173 D CB -0.481 40.413 40.800 0.156 0.000 0.966 173 D HN 0.486 nan 8.370 nan 0.000 0.456 174 Y N 1.083 121.509 120.300 0.211 0.000 2.293 174 Y HA -0.076 4.476 4.550 0.003 0.000 0.291 174 Y C 2.618 178.660 175.900 0.237 0.000 1.137 174 Y CA 0.090 58.313 58.100 0.204 0.000 1.202 174 Y CB -0.114 38.407 38.460 0.103 0.000 0.990 174 Y HN -0.093 nan 8.280 nan 0.000 0.537 175 L N 0.058 121.466 121.223 0.310 0.000 2.093 175 L HA -0.182 4.159 4.340 0.003 0.000 0.208 175 L C 2.163 179.141 176.870 0.180 0.000 1.085 175 L CA 1.426 56.405 54.840 0.231 0.000 0.755 175 L CB -0.440 41.693 42.059 0.122 0.000 0.904 175 L HN 0.405 nan 8.230 nan 0.000 0.435 176 I N -4.903 115.688 120.570 0.036 0.000 3.645 176 I HA -0.120 4.051 4.170 0.003 0.000 0.300 176 I C 2.321 178.739 176.117 0.501 0.000 1.260 176 I CA -0.028 61.118 61.300 -0.256 0.000 1.365 176 I CB -0.484 36.994 38.000 -0.871 0.000 1.077 176 I HN 0.327 nan 8.210 nan 0.000 0.439 177 W N 4.068 125.630 121.300 0.435 0.000 2.304 177 W HA -0.151 4.510 4.660 0.002 0.000 0.315 177 W C -1.055 175.681 176.519 0.361 0.000 1.233 177 W CA 1.954 59.574 57.345 0.458 0.000 1.261 177 W CB -1.487 28.133 29.460 0.266 0.000 1.150 177 W HN 0.166 nan 8.180 nan 0.000 0.494 178 P HA -0.199 nan 4.420 nan 0.000 0.218 178 P C 1.624 178.542 177.300 -0.636 0.000 1.148 178 P CA 2.253 65.033 63.100 -0.532 0.000 0.822 178 P CB -0.696 30.620 31.700 -0.640 0.000 0.784 179 W N -2.061 119.130 121.300 -0.182 0.000 2.453 179 W HA 0.025 4.686 4.660 0.002 0.000 0.289 179 W C 1.958 178.259 176.519 -0.363 0.000 1.215 179 W CA 0.580 57.795 57.345 -0.217 0.000 1.297 179 W CB -1.121 28.348 29.460 0.016 0.000 1.113 179 W HN -0.039 nan 8.180 nan 0.000 0.551 180 F N 1.072 121.024 119.950 0.003 0.000 2.134 180 F HA -0.201 4.328 4.527 0.003 0.000 0.299 180 F C 2.442 177.864 175.800 -0.631 0.000 1.097 180 F CA 1.885 59.782 58.000 -0.171 0.000 1.264 180 F CB -0.920 38.181 39.000 0.169 0.000 1.001 180 F HN -0.094 nan 8.300 nan 0.000 0.479 181 E N 0.697 120.264 120.200 -1.054 0.000 2.085 181 E HA -0.245 4.106 4.350 0.003 0.000 0.194 181 E C 2.111 178.285 176.600 -0.710 0.000 0.994 181 E CA 1.316 57.103 56.400 -1.022 0.000 0.801 181 E CB -0.067 29.000 29.700 -1.056 0.000 0.743 181 E HN 0.364 nan 8.360 nan 0.000 0.453 182 R N -0.155 119.848 120.500 -0.829 0.000 2.316 182 R HA -0.048 4.293 4.340 0.003 0.000 0.202 182 R C 2.114 178.047 176.300 -0.612 0.000 1.029 182 R CA -0.035 55.501 56.100 -0.940 0.000 1.018 182 R CB -0.026 29.676 30.300 -0.997 0.000 0.888 182 R HN 0.162 nan 8.270 nan 0.000 0.471 183 L N 1.543 122.492 121.223 -0.458 0.000 1.997 183 L HA -0.261 4.080 4.340 0.003 0.000 0.216 183 L C 1.992 178.666 176.870 -0.326 0.000 1.074 183 L CA 1.867 56.501 54.840 -0.343 0.000 0.763 183 L CB -0.733 41.186 42.059 -0.234 0.000 0.890 183 L HN 0.210 nan 8.230 nan 0.000 0.434 184 E N -1.034 118.947 120.200 -0.365 0.000 2.070 184 E HA -0.283 4.069 4.350 0.003 0.000 0.197 184 E C 2.169 178.556 176.600 -0.356 0.000 1.004 184 E CA 1.314 57.521 56.400 -0.322 0.000 0.805 184 E CB -0.308 29.176 29.700 -0.359 0.000 0.744 184 E HN 0.549 nan 8.360 nan 0.000 0.451 185 A N 1.241 123.662 122.820 -0.664 0.000 1.940 185 A HA -0.181 4.141 4.320 0.003 0.000 0.219 185 A C 2.047 179.584 177.584 -0.078 0.000 1.176 185 A CA 1.608 53.445 52.037 -0.332 0.000 0.631 185 A CB -0.457 18.351 19.000 -0.320 0.000 0.814 185 A HN 0.178 nan 8.150 nan 0.000 0.446 186 M N -0.792 118.727 119.600 -0.135 0.000 2.505 186 M HA 0.112 4.593 4.480 0.003 0.000 0.230 186 M C -0.148 176.165 176.300 0.022 0.000 1.153 186 M CA 0.059 55.358 55.300 -0.002 0.000 0.997 186 M CB 0.315 32.889 32.600 -0.045 0.000 1.606 186 M HN 0.152 nan 8.290 nan 0.000 0.481 187 K N 0.219 120.604 120.400 -0.026 0.000 3.088 187 K HA -0.174 4.148 4.320 0.003 0.000 0.273 187 K C 0.170 176.735 176.600 -0.059 0.000 1.111 187 K CA 0.794 57.084 56.287 0.005 0.000 0.803 187 K CB -2.647 29.904 32.500 0.085 0.000 1.226 187 K HN 0.495 nan 8.250 nan 0.000 0.485 188 L N 0.535 121.645 121.223 -0.189 0.000 2.667 188 L HA 0.040 4.381 4.340 0.003 0.000 0.232 188 L C 1.897 178.669 176.870 -0.163 0.000 1.138 188 L CA 0.002 54.663 54.840 -0.297 0.000 0.921 188 L CB -0.171 41.498 42.059 -0.650 0.000 1.180 188 L HN 0.245 nan 8.230 nan 0.000 0.487 189 N N 0.453 119.090 118.700 -0.105 0.000 2.348 189 N HA -0.245 4.497 4.740 0.003 0.000 0.185 189 N C 1.119 176.628 175.510 -0.002 0.000 1.019 189 N CA 1.166 54.183 53.050 -0.054 0.000 0.880 189 N CB -0.067 38.402 38.487 -0.031 0.000 0.965 189 N HN 0.500 nan 8.380 nan 0.000 0.437 190 E N -0.137 120.070 120.200 0.012 0.000 2.502 190 E HA 0.058 4.410 4.350 0.003 0.000 0.194 190 E C 1.032 177.683 176.600 0.086 0.000 1.062 190 E CA -0.034 56.395 56.400 0.049 0.000 0.867 190 E CB -0.043 29.685 29.700 0.047 0.000 0.888 190 E HN 0.415 nan 8.360 nan 0.000 0.510 191 C N 0.355 119.712 119.300 0.094 0.000 2.449 191 C HA -0.053 4.409 4.460 0.003 0.000 0.283 191 C C 2.322 177.551 174.990 0.398 0.000 1.453 191 C CA 0.493 59.654 59.018 0.238 0.000 1.779 191 C CB -0.993 26.947 27.740 0.334 0.000 1.779 191 C HN 0.372 nan 8.230 nan 0.000 0.546 192 V N -2.950 117.075 119.914 0.185 0.000 3.578 192 V HA 0.189 4.311 4.120 0.003 0.000 0.290 192 V C 1.240 177.434 176.094 0.167 0.000 1.376 192 V CA 0.899 63.272 62.300 0.121 0.000 1.083 192 V CB -0.581 31.206 31.823 -0.060 0.000 0.911 192 V HN 0.216 nan 8.190 nan 0.000 0.433 193 D N 2.188 122.710 120.400 0.203 0.000 2.309 193 D HA -0.141 4.501 4.640 0.003 0.000 0.212 193 D C 1.764 178.183 176.300 0.199 0.000 0.968 193 D CA 1.798 55.892 54.000 0.157 0.000 0.882 193 D CB -0.153 40.720 40.800 0.121 0.000 0.918 193 D HN 0.875 nan 8.370 nan 0.000 0.503 194 H N -0.806 118.310 119.070 0.075 0.000 2.549 194 H HA 0.153 4.710 4.556 0.002 0.000 0.279 194 H C -0.230 175.145 175.328 0.079 0.000 1.018 194 H CA 0.043 56.135 56.048 0.073 0.000 1.175 194 H CB -0.377 29.433 29.762 0.081 0.000 1.485 194 H HN -0.092 nan 8.280 nan 0.000 0.543 195 T N -0.223 114.216 114.554 -0.193 0.000 3.241 195 T HA 0.237 4.589 4.350 0.003 0.000 0.387 195 T C -2.061 172.604 174.700 -0.057 0.000 1.451 195 T CA -1.725 60.263 62.100 -0.187 0.000 1.363 195 T CB 2.257 70.998 68.868 -0.213 0.000 1.074 195 T HN -0.084 nan 8.240 nan 0.000 0.598 196 P HA -0.176 nan 4.420 nan 0.000 0.216 196 P C 1.245 178.530 177.300 -0.025 0.000 1.153 196 P CA 1.288 64.378 63.100 -0.016 0.000 0.858 196 P CB 0.365 32.056 31.700 -0.015 0.000 0.789 197 K N -0.962 119.412 120.400 -0.043 0.000 2.057 197 K HA -0.098 4.224 4.320 0.003 0.000 0.206 197 K C 2.211 178.782 176.600 -0.048 0.000 1.050 197 K CA 0.729 56.974 56.287 -0.070 0.000 0.935 197 K CB -0.727 31.712 32.500 -0.102 0.000 0.715 197 K HN 0.019 nan 8.250 nan 0.000 0.439 198 L N 1.915 123.128 121.223 -0.016 0.000 2.083 198 L HA -0.150 4.192 4.340 0.003 0.000 0.209 198 L C 2.075 179.027 176.870 0.136 0.000 1.083 198 L CA 1.814 56.681 54.840 0.046 0.000 0.752 198 L CB -0.394 41.683 42.059 0.030 0.000 0.899 198 L HN 0.010 nan 8.230 nan 0.000 0.433 199 K N -0.972 119.469 120.400 0.068 0.000 2.025 199 K HA -0.126 4.195 4.320 0.003 0.000 0.207 199 K C 2.147 178.776 176.600 0.047 0.000 1.049 199 K CA 1.379 57.707 56.287 0.068 0.000 0.933 199 K CB -0.186 32.337 32.500 0.039 0.000 0.714 199 K HN 0.317 nan 8.250 nan 0.000 0.438 200 L N -0.384 120.847 121.223 0.013 0.000 2.083 200 L HA -0.190 4.151 4.340 0.003 0.000 0.209 200 L C 2.257 179.096 176.870 -0.052 0.000 1.083 200 L CA 1.358 56.177 54.840 -0.036 0.000 0.752 200 L CB -0.409 41.611 42.059 -0.066 0.000 0.899 200 L HN 0.467 nan 8.230 nan 0.000 0.433 201 W N 0.559 121.724 121.300 -0.224 0.000 2.363 201 W HA -0.212 4.449 4.660 0.002 0.000 0.296 201 W C 2.336 178.761 176.519 -0.158 0.000 1.212 201 W CA 1.277 58.451 57.345 -0.286 0.000 1.260 201 W CB -0.145 29.098 29.460 -0.361 0.000 1.131 201 W HN 0.011 nan 8.180 nan 0.000 0.530 202 M N 0.538 120.077 119.600 -0.103 0.000 2.159 202 M HA -0.177 4.304 4.480 0.003 0.000 0.263 202 M C 2.396 178.565 176.300 -0.219 0.000 1.063 202 M CA 2.030 57.211 55.300 -0.200 0.000 1.110 202 M CB -0.833 31.857 32.600 0.150 0.000 1.374 202 M HN 0.177 nan 8.290 nan 0.000 0.411 203 A N 0.394 123.130 122.820 -0.140 0.000 1.902 203 A HA -0.080 4.241 4.320 0.003 0.000 0.217 203 A C 2.367 179.827 177.584 -0.207 0.000 1.181 203 A CA 1.960 53.922 52.037 -0.124 0.000 0.623 203 A CB -0.976 17.976 19.000 -0.080 0.000 0.818 203 A HN 0.498 nan 8.150 nan 0.000 0.443 204 A N -0.917 121.729 122.820 -0.291 0.000 1.902 204 A HA -0.119 4.203 4.320 0.003 0.000 0.217 204 A C 2.198 179.614 177.584 -0.281 0.000 1.181 204 A CA 1.942 53.798 52.037 -0.303 0.000 0.623 204 A CB -0.482 18.221 19.000 -0.497 0.000 0.818 204 A HN 0.437 nan 8.150 nan 0.000 0.443 205 M N -0.145 119.128 119.600 -0.545 0.000 2.086 205 M HA -0.131 4.350 4.480 0.003 0.000 0.261 205 M C 1.900 177.804 176.300 -0.661 0.000 1.067 205 M CA 1.651 56.497 55.300 -0.757 0.000 1.116 205 M CB -1.182 30.510 32.600 -1.513 0.000 1.348 205 M HN 0.395 nan 8.290 nan 0.000 0.407 206 K N 0.078 120.161 120.400 -0.529 0.000 2.281 206 K HA -0.167 4.155 4.320 0.003 0.000 0.203 206 K C 1.650 178.159 176.600 -0.151 0.000 1.046 206 K CA 1.059 57.196 56.287 -0.249 0.000 0.938 206 K CB -0.110 32.357 32.500 -0.055 0.000 0.737 206 K HN 0.488 nan 8.250 nan 0.000 0.458 207 E N 0.796 120.903 120.200 -0.155 0.000 2.442 207 E HA -0.060 4.292 4.350 0.003 0.000 0.195 207 E C -0.101 176.449 176.600 -0.082 0.000 1.030 207 E CA -0.106 56.240 56.400 -0.090 0.000 0.869 207 E CB 0.176 29.834 29.700 -0.071 0.000 0.857 207 E HN 0.232 nan 8.360 nan 0.000 0.505 208 D N 0.795 121.117 120.400 -0.129 0.000 2.425 208 D HA -0.024 4.618 4.640 0.003 0.000 0.247 208 D C -1.695 174.557 176.300 -0.079 0.000 1.147 208 D CA -1.564 52.368 54.000 -0.112 0.000 0.879 208 D CB 1.171 41.856 40.800 -0.192 0.000 1.179 208 D HN -0.219 nan 8.370 nan 0.000 0.456 209 P HA -0.131 nan 4.420 nan 0.000 0.216 209 P C 1.118 178.407 177.300 -0.019 0.000 1.150 209 P CA 1.160 64.244 63.100 -0.026 0.000 0.837 209 P CB 0.149 31.837 31.700 -0.019 0.000 0.786 210 T N -0.702 113.848 114.554 -0.007 0.000 2.737 210 T HA -0.089 4.263 4.350 0.003 0.000 0.265 210 T C 1.856 176.555 174.700 -0.002 0.000 1.038 210 T CA 1.259 63.353 62.100 -0.011 0.000 1.144 210 T CB -1.009 67.844 68.868 -0.025 0.000 0.866 210 T HN -0.131 nan 8.240 nan 0.000 0.434 211 V N 1.417 121.327 119.914 -0.007 0.000 2.287 211 V HA -0.191 3.931 4.120 0.003 0.000 0.248 211 V C 2.735 178.840 176.094 0.018 0.000 1.053 211 V CA 1.850 64.118 62.300 -0.053 0.000 1.027 211 V CB -0.903 30.684 31.823 -0.392 0.000 0.646 211 V HN 0.422 nan 8.190 nan 0.000 0.447 212 S N -0.016 115.674 115.700 -0.016 0.000 2.359 212 S HA -0.254 4.218 4.470 0.003 0.000 0.223 212 S C 2.236 176.862 174.600 0.043 0.000 1.039 212 S CA 1.663 59.876 58.200 0.022 0.000 1.042 212 S CB -0.605 62.593 63.200 -0.003 0.000 0.915 212 S HN 0.673 nan 8.310 nan 0.000 0.439 213 A N 0.651 123.485 122.820 0.024 0.000 1.908 213 A HA -0.064 4.258 4.320 0.003 0.000 0.218 213 A C 1.828 179.435 177.584 0.038 0.000 1.181 213 A CA 1.454 53.504 52.037 0.022 0.000 0.627 213 A CB -0.475 18.528 19.000 0.006 0.000 0.818 213 A HN 0.427 nan 8.150 nan 0.000 0.445 214 L N -0.821 120.438 121.223 0.060 0.000 2.592 214 L HA 0.249 4.591 4.340 0.003 0.000 0.227 214 L C 0.404 177.354 176.870 0.133 0.000 1.127 214 L CA -0.111 54.775 54.840 0.076 0.000 0.884 214 L CB -0.487 41.615 42.059 0.072 0.000 1.065 214 L HN 0.261 nan 8.230 nan 0.000 0.457 215 L N 0.348 121.676 121.223 0.174 0.000 2.559 215 L HA -0.007 4.335 4.340 0.003 0.000 0.282 215 L C 0.507 177.502 176.870 0.208 0.000 1.232 215 L CA 0.855 55.849 54.840 0.256 0.000 0.885 215 L CB 0.062 42.268 42.059 0.245 0.000 1.131 215 L HN 0.114 nan 8.230 nan 0.000 0.498 216 T N 4.017 118.751 114.554 0.299 0.000 2.817 216 T HA 0.226 4.577 4.350 0.003 0.000 0.293 216 T C 0.420 175.233 174.700 0.190 0.000 0.964 216 T CA -0.482 61.738 62.100 0.200 0.000 1.085 216 T CB 0.421 69.387 68.868 0.164 0.000 0.921 216 T HN 0.714 nan 8.240 nan 0.000 0.502 217 S N 2.282 117.983 115.700 0.001 0.000 2.552 217 S HA -0.029 4.442 4.470 0.003 0.000 0.289 217 S C 1.566 175.901 174.600 -0.441 0.000 1.304 217 S CA -0.421 57.700 58.200 -0.132 0.000 1.063 217 S CB 0.564 63.691 63.200 -0.122 0.000 0.848 217 S HN 0.891 nan 8.310 nan 0.000 0.499 218 E N 2.446 122.235 120.200 -0.684 0.000 2.204 218 E HA -0.131 4.221 4.350 0.003 0.000 0.195 218 E C 0.810 176.810 176.600 -1.000 0.000 0.990 218 E CA 0.961 56.442 56.400 -1.531 0.000 0.821 218 E CB 0.074 29.109 29.700 -1.109 0.000 0.750 218 E HN 0.464 nan 8.360 nan 0.000 0.477 219 K N 0.235 120.333 120.400 -0.504 0.000 2.504 219 K HA -0.001 4.320 4.320 0.003 0.000 0.199 219 K C -0.100 176.381 176.600 -0.199 0.000 1.028 219 K CA 0.229 56.346 56.287 -0.284 0.000 1.164 219 K CB 0.462 32.853 32.500 -0.182 0.000 0.877 219 K HN 0.134 nan 8.250 nan 0.000 0.508 220 D N -1.233 119.026 120.400 -0.236 0.000 2.510 220 D HA 0.003 4.645 4.640 0.003 0.000 0.234 220 D C 1.044 177.338 176.300 -0.010 0.000 1.178 220 D CA -0.058 53.898 54.000 -0.074 0.000 0.816 220 D CB 0.214 41.013 40.800 -0.002 0.000 1.143 220 D HN 0.148 nan 8.370 nan 0.000 0.526 221 W N 1.855 123.085 121.300 -0.116 0.000 2.387 221 W HA -0.085 4.576 4.660 0.002 0.000 0.272 221 W C 1.963 178.395 176.519 -0.146 0.000 1.224 221 W CA 0.503 57.764 57.345 -0.139 0.000 1.210 221 W CB -0.804 28.718 29.460 0.103 0.000 1.125 221 W HN 0.086 nan 8.180 nan 0.000 0.572 222 Q N -0.231 119.600 119.800 0.051 0.000 2.308 222 Q HA -0.114 4.227 4.340 0.003 0.000 0.209 222 Q C 2.372 178.229 176.000 -0.237 0.000 0.985 222 Q CA 1.789 57.559 55.803 -0.054 0.000 0.881 222 Q CB -1.072 27.625 28.738 -0.069 0.000 0.917 222 Q HN 0.319 nan 8.270 nan 0.000 0.443 223 G N -1.503 106.967 108.800 -0.549 0.000 2.394 223 G HA2 -0.179 3.783 3.960 0.003 0.000 0.215 223 G HA3 -0.179 3.783 3.960 0.003 0.000 0.215 223 G C 1.272 175.804 174.900 -0.613 0.000 1.165 223 G CA 0.145 44.570 45.100 -1.124 0.000 0.784 223 G HN 0.392 nan 8.290 nan 0.000 0.535 224 F N 0.283 120.087 119.950 -0.243 0.000 2.063 224 F HA -0.104 4.425 4.527 0.003 0.000 0.298 224 F C 1.591 177.337 175.800 -0.090 0.000 1.109 224 F CA 0.049 58.029 58.000 -0.032 0.000 1.212 224 F CB -0.080 38.916 39.000 -0.007 0.000 0.973 224 F HN -0.008 nan 8.300 nan 0.000 0.480 225 L N -0.148 121.140 121.223 0.109 0.000 2.855 225 L HA 0.094 4.436 4.340 0.003 0.000 0.204 225 L C 1.362 178.186 176.870 -0.077 0.000 1.206 225 L CA -0.006 54.855 54.840 0.035 0.000 0.942 225 L CB -0.140 41.950 42.059 0.052 0.000 1.832 225 L HN 0.291 nan 8.230 nan 0.000 0.522 226 E N -1.050 119.104 120.200 -0.077 0.000 4.312 226 E HA -0.285 4.067 4.350 0.003 0.000 0.192 226 E C 0.654 176.999 176.600 -0.424 0.000 1.286 226 E CA 1.389 57.694 56.400 -0.158 0.000 2.287 226 E CB -1.080 28.521 29.700 -0.164 0.000 1.864 226 E HN 0.252 nan 8.360 nan 0.000 0.348 227 L N 2.508 123.429 121.223 -0.504 0.000 2.912 227 L HA 0.123 4.465 4.340 0.003 0.000 0.246 227 L C -0.128 176.345 176.870 -0.662 0.000 1.371 227 L CA 0.862 55.184 54.840 -0.864 0.000 1.196 227 L CB -2.658 39.147 42.059 -0.423 0.000 1.596 227 L HN 0.224 nan 8.230 nan 0.000 0.429 228 Y N 0.000 120.331 120.300 0.052 0.000 2.660 228 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 228 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 228 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758