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 2dl2_1_A DATA FIRST_RESID 4 DATA SEQUENCE AHRKPSLLAH PGRLVKSEET VILQcWSDVR FEHFLLHREG KFKDTLHLIG DATA SEQUENCE EHHDGVSKAN FSIGPMMQDL AGTYRcYGSV THSPYQLSAP SDPLDIVITG DATA SEQUENCE LYEKPSLSAQ PGPTVLAGES VTLScSSRSS YDMYHLSREG EAHECRFSAG DATA SEQUENCE PKVNGTFQAD FPLGPATHGG TYRcFGSFRD SPYEWSNSSD PLLVSVI 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.586 177.584 0.003 0.000 1.274 4 A CA 0.000 52.064 52.037 0.045 0.000 0.836 4 A CB 0.000 19.017 19.000 0.028 0.000 0.831 5 H N 1.109 120.247 119.070 0.114 0.000 2.393 5 H HA 0.255 4.810 4.556 -0.000 0.000 0.300 5 H C 1.061 176.443 175.328 0.091 0.000 1.043 5 H CA 2.297 58.407 56.048 0.105 0.000 1.205 5 H CB 0.102 29.958 29.762 0.156 0.000 1.411 5 H HN 0.632 nan 8.280 nan 0.000 0.560 6 R N 0.081 120.761 120.500 0.300 0.000 3.170 6 R HA 0.074 4.413 4.340 -0.000 0.000 0.257 6 R C -1.329 175.080 176.300 0.183 0.000 1.139 6 R CA -0.634 55.567 56.100 0.169 0.000 1.158 6 R CB 0.807 31.168 30.300 0.101 0.000 1.269 6 R HN 0.391 nan 8.270 nan 0.000 0.459 7 K N 4.677 125.135 120.400 0.097 0.000 2.543 7 K HA 0.034 4.353 4.320 -0.000 0.000 0.279 7 K C -2.101 174.513 176.600 0.024 0.000 1.001 7 K CA -0.539 55.772 56.287 0.040 0.000 1.088 7 K CB 0.338 32.825 32.500 -0.023 0.000 0.863 7 K HN 0.152 nan 8.250 nan 0.000 0.488 8 P HA 0.041 nan 4.420 nan 0.000 0.307 8 P C -0.022 177.161 177.300 -0.195 0.000 1.306 8 P CA -0.574 62.535 63.100 0.015 0.000 0.742 8 P CB 0.645 32.482 31.700 0.228 0.000 1.349 9 S N -1.135 114.351 115.700 -0.358 0.000 2.288 9 S HA 0.080 4.550 4.470 -0.000 0.000 0.198 9 S C 0.532 175.029 174.600 -0.172 0.000 1.021 9 S CA 0.441 58.409 58.200 -0.386 0.000 0.973 9 S CB -1.013 61.744 63.200 -0.739 0.000 0.946 9 S HN 0.558 nan 8.310 nan 0.000 0.470 10 L N 0.959 122.116 121.223 -0.109 0.000 3.034 10 L HA -0.070 4.270 4.340 -0.000 0.000 0.710 10 L C -0.747 176.074 176.870 -0.081 0.000 1.237 10 L CA 0.006 54.795 54.840 -0.084 0.000 1.286 10 L CB -1.368 40.622 42.059 -0.116 0.000 1.946 10 L HN 0.368 nan 8.230 nan 0.000 0.918 11 L N 0.886 122.072 121.223 -0.062 0.000 2.334 11 L HA 1.067 5.407 4.340 -0.000 0.000 0.273 11 L C 0.292 176.954 176.870 -0.346 0.000 1.013 11 L CA -0.085 54.685 54.840 -0.117 0.000 0.816 11 L CB 1.961 44.032 42.059 0.021 0.000 1.278 11 L HN 0.458 nan 8.230 nan 0.000 0.431 12 A N 1.584 124.204 122.820 -0.334 0.000 2.285 12 A HA 0.751 5.071 4.320 -0.000 0.000 0.310 12 A C -1.104 176.290 177.584 -0.316 0.000 1.266 12 A CA -0.453 51.353 52.037 -0.385 0.000 0.832 12 A CB -0.063 18.788 19.000 -0.247 0.000 1.163 12 A HN 0.965 nan 8.150 nan 0.000 0.499 13 H N 1.198 120.242 119.070 -0.044 0.000 2.797 13 H HA 0.658 5.214 4.556 -0.001 0.000 0.372 13 H C -2.560 172.739 175.328 -0.047 0.000 1.168 13 H CA -2.721 53.304 56.048 -0.039 0.000 1.163 13 H CB 0.518 30.265 29.762 -0.026 0.000 1.778 13 H HN 0.239 nan 8.280 nan 0.000 0.551 14 P HA 0.129 nan 4.420 nan 0.000 0.242 14 P C 0.047 177.371 177.300 0.039 0.000 1.197 14 P CA 0.728 63.879 63.100 0.084 0.000 0.765 14 P CB 0.204 31.922 31.700 0.030 0.000 0.936 15 G N -0.678 108.120 108.800 -0.002 0.000 2.673 15 G HA2 0.374 4.334 3.960 -0.000 0.000 0.292 15 G HA3 0.374 4.334 3.960 -0.000 0.000 0.292 15 G C -0.105 174.732 174.900 -0.104 0.000 1.450 15 G CA -0.529 44.541 45.100 -0.049 0.000 0.837 15 G HN -0.266 nan 8.290 nan 0.000 0.505 16 R N -0.643 119.781 120.500 -0.126 0.000 2.146 16 R HA 0.246 4.586 4.340 -0.000 0.000 0.206 16 R C 1.230 177.388 176.300 -0.236 0.000 1.049 16 R CA 0.051 56.050 56.100 -0.169 0.000 1.029 16 R CB -0.232 29.982 30.300 -0.143 0.000 0.949 16 R HN 0.306 nan 8.270 nan 0.000 0.471 17 L N 2.491 123.558 121.223 -0.261 0.000 2.422 17 L HA 0.255 4.595 4.340 -0.000 0.000 0.256 17 L C -0.561 176.135 176.870 -0.290 0.000 1.202 17 L CA -0.631 53.972 54.840 -0.395 0.000 1.119 17 L CB 0.231 42.022 42.059 -0.447 0.000 1.383 17 L HN -0.084 nan 8.230 nan 0.000 0.411 18 V N 1.095 120.859 119.914 -0.251 0.000 2.686 18 V HA 0.369 4.488 4.120 -0.000 0.000 0.295 18 V C 0.788 176.797 176.094 -0.143 0.000 1.055 18 V CA -0.808 61.392 62.300 -0.166 0.000 1.050 18 V CB 0.428 32.169 31.823 -0.138 0.000 0.984 18 V HN 0.556 nan 8.190 nan 0.000 0.482 19 K N 2.211 122.560 120.400 -0.085 0.000 2.140 19 K HA 0.364 4.684 4.320 -0.000 0.000 0.237 19 K C 0.783 177.354 176.600 -0.049 0.000 1.045 19 K CA 0.133 56.389 56.287 -0.051 0.000 0.896 19 K CB 0.849 33.339 32.500 -0.017 0.000 1.122 19 K HN 1.061 nan 8.250 nan 0.000 0.503 20 S N 0.143 115.823 115.700 -0.032 0.000 2.593 20 S HA 0.033 4.503 4.470 -0.000 0.000 0.269 20 S C 0.047 174.635 174.600 -0.021 0.000 1.334 20 S CA -0.282 57.900 58.200 -0.030 0.000 1.015 20 S CB 0.595 63.778 63.200 -0.028 0.000 0.912 20 S HN 0.692 nan 8.310 nan 0.000 0.541 21 E N -0.785 119.405 120.200 -0.017 0.000 2.808 21 E HA -0.302 4.047 4.350 -0.000 0.000 0.263 21 E C 0.226 176.819 176.600 -0.013 0.000 1.151 21 E CA 1.495 57.889 56.400 -0.011 0.000 0.750 21 E CB -1.947 27.750 29.700 -0.006 0.000 1.357 21 E HN 0.940 nan 8.360 nan 0.000 0.439 22 E N 0.147 120.335 120.200 -0.020 0.000 2.404 22 E HA 0.493 4.843 4.350 -0.000 0.000 0.264 22 E C 0.041 176.625 176.600 -0.027 0.000 0.946 22 E CA -0.674 55.714 56.400 -0.020 0.000 0.806 22 E CB 0.951 30.640 29.700 -0.018 0.000 1.334 22 E HN 0.033 nan 8.360 nan 0.000 0.429 23 T N -1.243 113.297 114.554 -0.024 0.000 2.932 23 T HA 0.306 4.656 4.350 -0.000 0.000 0.312 23 T C 0.019 174.697 174.700 -0.037 0.000 1.071 23 T CA -0.533 61.551 62.100 -0.026 0.000 1.128 23 T CB 0.893 69.751 68.868 -0.017 0.000 0.984 23 T HN 0.572 nan 8.240 nan 0.000 0.549 24 V N 3.550 123.438 119.914 -0.045 0.000 2.781 24 V HA 0.442 4.562 4.120 -0.000 0.000 0.289 24 V C -1.673 174.382 176.094 -0.066 0.000 1.275 24 V CA -0.956 61.305 62.300 -0.064 0.000 0.936 24 V CB 1.323 33.081 31.823 -0.108 0.000 1.074 24 V HN 0.937 nan 8.190 nan 0.000 0.444 25 I N 7.567 128.122 120.570 -0.025 0.000 2.307 25 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 25 I C 0.243 176.320 176.117 -0.067 0.000 1.054 25 I CA -0.000 61.300 61.300 -0.000 0.000 1.218 25 I CB 1.385 39.435 38.000 0.082 0.000 1.398 25 I HN 0.483 nan 8.210 nan 0.000 0.475 26 L N 6.508 127.668 121.223 -0.105 0.000 2.448 26 L HA 0.196 4.535 4.340 -0.000 0.000 0.278 26 L C 0.703 177.560 176.870 -0.022 0.000 1.201 26 L CA 0.042 54.787 54.840 -0.158 0.000 1.036 26 L CB -0.232 41.685 42.059 -0.237 0.000 1.325 26 L HN 0.640 nan 8.230 nan 0.000 0.441 27 Q N 2.270 122.023 119.800 -0.077 0.000 2.332 27 Q HA 0.164 4.504 4.340 -0.000 0.000 0.263 27 Q C -0.645 175.402 176.000 0.078 0.000 0.979 27 Q CA -0.205 55.642 55.803 0.073 0.000 0.885 27 Q CB 1.338 30.215 28.738 0.231 0.000 1.218 27 Q HN 0.668 nan 8.270 nan 0.000 0.405 28 c N 8.528 127.159 118.600 0.052 0.000 2.949 28 c HA 0.604 5.173 4.570 -0.000 0.000 0.306 28 c C -1.201 172.714 174.090 -0.292 0.000 1.045 28 c CA -0.660 55.629 56.329 -0.066 0.000 1.414 28 c CB -0.502 42.023 42.510 0.025 0.000 1.854 28 c HN 0.891 nan 8.230 nan 0.000 0.487 29 W N 3.481 124.693 121.300 -0.147 0.000 2.762 29 W HA 0.804 5.464 4.660 -0.001 0.000 0.355 29 W C -0.829 175.812 176.519 0.203 0.000 1.124 29 W CA -1.230 56.094 57.345 -0.035 0.000 1.141 29 W CB 0.989 30.442 29.460 -0.012 0.000 1.432 29 W HN 0.642 nan 8.180 nan 0.000 0.586 30 S N 0.111 115.953 115.700 0.236 0.000 2.533 30 S HA 0.153 4.623 4.470 -0.000 0.000 0.271 30 S C 0.619 175.340 174.600 0.203 0.000 1.143 30 S CA -0.166 58.050 58.200 0.028 0.000 0.891 30 S CB 1.153 64.545 63.200 0.320 0.000 1.105 30 S HN 0.533 nan 8.310 nan 0.000 0.468 31 D N 2.329 122.803 120.400 0.123 0.000 2.144 31 D HA -0.089 4.550 4.640 -0.000 0.000 0.199 31 D C 0.790 177.087 176.300 -0.005 0.000 0.984 31 D CA 0.984 55.086 54.000 0.171 0.000 0.834 31 D CB -0.518 40.365 40.800 0.138 0.000 0.955 31 D HN 0.320 nan 8.370 nan 0.000 0.465 32 V N 1.534 121.364 119.914 -0.140 0.000 2.572 32 V HA 0.047 4.167 4.120 -0.000 0.000 0.291 32 V C 0.900 176.703 176.094 -0.485 0.000 1.039 32 V CA -0.636 61.463 62.300 -0.335 0.000 1.055 32 V CB 0.670 32.206 31.823 -0.478 0.000 0.969 32 V HN 0.085 nan 8.190 nan 0.000 0.482 33 R N 2.881 123.135 120.500 -0.410 0.000 2.583 33 R HA 0.051 4.391 4.340 -0.000 0.000 0.274 33 R C -1.204 174.826 176.300 -0.450 0.000 0.998 33 R CA 0.546 56.414 56.100 -0.386 0.000 1.081 33 R CB 0.083 30.187 30.300 -0.326 0.000 0.940 33 R HN 0.515 nan 8.270 nan 0.000 0.413 34 F N 3.118 123.020 119.950 -0.080 0.000 2.902 34 F HA 0.139 4.666 4.527 0.000 0.000 0.368 34 F C 0.762 176.458 175.800 -0.174 0.000 1.202 34 F CA -1.063 56.772 58.000 -0.276 0.000 1.109 34 F CB 1.456 40.046 39.000 -0.684 0.000 1.418 34 F HN 0.701 nan 8.300 nan 0.000 0.527 35 E N 1.297 121.494 120.200 -0.006 0.000 2.209 35 E HA -0.150 4.199 4.350 -0.000 0.000 0.196 35 E C 0.037 176.332 176.600 -0.507 0.000 0.993 35 E CA 1.433 57.699 56.400 -0.223 0.000 0.819 35 E CB 0.227 29.747 29.700 -0.300 0.000 0.745 35 E HN 0.412 nan 8.360 nan 0.000 0.477 36 H N -2.025 116.881 119.070 -0.273 0.000 2.821 36 H HA 0.364 4.920 4.556 -0.000 0.000 0.373 36 H C -1.339 173.690 175.328 -0.497 0.000 1.165 36 H CA -0.626 55.240 56.048 -0.303 0.000 1.154 36 H CB 1.127 30.594 29.762 -0.492 0.000 1.765 36 H HN -0.065 nan 8.280 nan 0.000 0.549 37 F N 1.337 121.372 119.950 0.142 0.000 2.588 37 F HA 0.401 4.927 4.527 -0.001 0.000 0.310 37 F C -0.884 175.146 175.800 0.383 0.000 1.082 37 F CA -0.731 57.383 58.000 0.189 0.000 0.929 37 F CB 1.888 41.045 39.000 0.261 0.000 1.254 37 F HN 0.103 nan 8.300 nan 0.000 0.455 38 L N 4.565 126.050 121.223 0.438 0.000 2.439 38 L HA 0.408 4.748 4.340 -0.000 0.000 0.270 38 L C -0.913 175.942 176.870 -0.024 0.000 0.972 38 L CA -0.485 54.469 54.840 0.189 0.000 0.836 38 L CB 1.652 43.733 42.059 0.036 0.000 1.255 38 L HN 0.451 nan 8.230 nan 0.000 0.404 39 L N 3.311 124.289 121.223 -0.409 0.000 2.416 39 L HA 0.583 4.923 4.340 -0.000 0.000 0.262 39 L C -0.285 176.586 176.870 0.002 0.000 1.093 39 L CA -0.019 54.564 54.840 -0.430 0.000 0.801 39 L CB 1.413 42.965 42.059 -0.844 0.000 1.191 39 L HN 0.659 nan 8.230 nan 0.000 0.459 40 H N 2.288 121.328 119.070 -0.049 0.000 3.037 40 H HA 0.446 5.002 4.556 -0.001 0.000 0.336 40 H C -1.520 173.718 175.328 -0.149 0.000 1.323 40 H CA -0.729 55.299 56.048 -0.032 0.000 1.159 40 H CB 2.187 31.987 29.762 0.063 0.000 1.882 40 H HN 0.729 nan 8.280 nan 0.000 0.535 41 R N 1.864 121.823 120.500 -0.901 0.000 2.584 41 R HA 0.220 4.560 4.340 -0.000 0.000 0.276 41 R C -1.225 174.705 176.300 -0.615 0.000 1.046 41 R CA -0.934 54.703 56.100 -0.772 0.000 0.906 41 R CB 1.805 31.431 30.300 -1.123 0.000 1.215 41 R HN 0.529 nan 8.270 nan 0.000 0.449 42 E N 2.611 122.608 120.200 -0.339 0.000 1.964 42 E HA 0.298 4.647 4.350 -0.000 0.000 0.264 42 E C -0.684 175.855 176.600 -0.102 0.000 1.120 42 E CA -0.563 55.740 56.400 -0.162 0.000 1.061 42 E CB 1.172 30.855 29.700 -0.028 0.000 1.190 42 E HN 0.749 nan 8.360 nan 0.000 0.459 43 G N 2.269 110.980 108.800 -0.148 0.000 2.667 43 G HA2 0.348 4.308 3.960 -0.000 0.000 0.298 43 G HA3 0.348 4.308 3.960 -0.000 0.000 0.298 43 G C -0.868 173.956 174.900 -0.127 0.000 1.377 43 G CA -1.174 43.876 45.100 -0.083 0.000 0.964 43 G HN 0.330 nan 8.290 nan 0.000 0.493 44 K N 0.393 120.675 120.400 -0.197 0.000 2.363 44 K HA 0.447 4.766 4.320 -0.000 0.000 0.289 44 K C -1.084 175.247 176.600 -0.449 0.000 1.063 44 K CA -0.311 55.756 56.287 -0.366 0.000 0.967 44 K CB 0.099 32.278 32.500 -0.536 0.000 0.987 44 K HN 0.365 nan 8.250 nan 0.000 0.473 45 F N 0.368 120.299 119.950 -0.032 0.000 2.347 45 F HA -0.148 4.380 4.527 0.002 0.000 0.387 45 F C -0.509 175.255 175.800 -0.060 0.000 1.066 45 F CA -0.221 57.761 58.000 -0.030 0.000 1.798 45 F CB -2.029 36.963 39.000 -0.013 0.000 2.280 45 F HN 0.728 nan 8.300 nan 0.000 0.572 46 K N -0.514 119.935 120.400 0.082 0.000 2.090 46 K HA 0.810 5.130 4.320 -0.000 0.000 0.250 46 K C -0.333 176.256 176.600 -0.019 0.000 1.004 46 K CA -0.580 55.672 56.287 -0.058 0.000 0.919 46 K CB 2.318 34.734 32.500 -0.140 0.000 1.045 46 K HN 0.075 nan 8.250 nan 0.000 0.471 47 D N -1.361 119.001 120.400 -0.064 0.000 2.713 47 D HA 0.366 5.006 4.640 -0.000 0.000 0.306 47 D C -1.924 174.395 176.300 0.031 0.000 1.299 47 D CA -0.335 53.674 54.000 0.015 0.000 0.823 47 D CB 2.223 43.047 40.800 0.040 0.000 1.353 47 D HN 0.750 nan 8.370 nan 0.000 0.447 48 T N 0.576 115.181 114.554 0.084 0.000 3.172 48 T HA 0.556 4.906 4.350 -0.000 0.000 0.320 48 T C -1.872 172.880 174.700 0.086 0.000 1.085 48 T CA -0.614 61.543 62.100 0.094 0.000 1.052 48 T CB 0.521 69.479 68.868 0.150 0.000 1.107 48 T HN 0.214 nan 8.240 nan 0.000 0.458 49 L N 4.293 125.564 121.223 0.080 0.000 2.289 49 L HA 0.479 4.818 4.340 -0.000 0.000 0.285 49 L C 1.088 178.140 176.870 0.304 0.000 1.049 49 L CA -0.209 54.759 54.840 0.213 0.000 0.804 49 L CB 0.885 43.130 42.059 0.310 0.000 1.195 49 L HN 0.867 nan 8.230 nan 0.000 0.428 50 H N 1.831 121.044 119.070 0.237 0.000 2.566 50 H HA 0.158 4.713 4.556 -0.000 0.000 0.280 50 H C 0.378 175.839 175.328 0.221 0.000 1.042 50 H CA -0.493 55.677 56.048 0.203 0.000 1.168 50 H CB 0.216 30.035 29.762 0.094 0.000 1.340 50 H HN 0.455 nan 8.280 nan 0.000 0.597 51 L N 1.267 122.722 121.223 0.386 0.000 2.558 51 L HA -0.093 4.247 4.340 -0.000 0.000 0.301 51 L C -0.183 176.828 176.870 0.236 0.000 1.267 51 L CA 0.403 55.358 54.840 0.191 0.000 0.854 51 L CB 0.249 42.238 42.059 -0.118 0.000 1.103 51 L HN 0.118 nan 8.230 nan 0.000 0.522 52 I N 1.871 122.535 120.570 0.156 0.000 3.432 52 I HA 0.544 4.713 4.170 -0.000 0.000 0.291 52 I C 0.989 177.146 176.117 0.066 0.000 1.127 52 I CA 0.242 61.632 61.300 0.151 0.000 0.962 52 I CB 0.242 38.264 38.000 0.038 0.000 1.550 52 I HN 0.734 nan 8.210 nan 0.000 0.736 53 G N 0.426 109.233 108.800 0.013 0.000 2.730 53 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 53 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 53 G C -1.200 173.603 174.900 -0.162 0.000 1.456 53 G CA -0.467 44.684 45.100 0.085 0.000 0.996 53 G HN 0.513 nan 8.290 nan 0.000 0.528 54 E N 1.551 121.653 120.200 -0.164 0.000 2.324 54 E HA 0.190 4.540 4.350 -0.000 0.000 0.271 54 E C 0.101 176.526 176.600 -0.291 0.000 1.028 54 E CA -0.257 55.999 56.400 -0.239 0.000 0.890 54 E CB 0.825 30.482 29.700 -0.071 0.000 1.004 54 E HN 0.470 nan 8.360 nan 0.000 0.431 55 H N 2.345 121.313 119.070 -0.170 0.000 2.567 55 H HA -0.010 4.546 4.556 -0.000 0.000 0.294 55 H C -0.087 175.164 175.328 -0.128 0.000 1.050 55 H CA -0.178 55.788 56.048 -0.137 0.000 1.168 55 H CB -0.664 29.072 29.762 -0.043 0.000 1.422 55 H HN 0.554 nan 8.280 nan 0.000 0.562 56 H N 0.187 119.318 119.070 0.102 0.000 3.643 56 H HA 0.101 4.656 4.556 -0.001 0.000 0.219 56 H C -0.528 174.808 175.328 0.013 0.000 1.120 56 H CA 0.438 56.509 56.048 0.038 0.000 1.448 56 H CB -0.027 29.735 29.762 -0.001 0.000 1.639 56 H HN 0.180 nan 8.280 nan 0.000 0.574 57 D N 1.627 122.087 120.400 0.100 0.000 3.255 57 D HA -0.087 4.552 4.640 -0.000 0.000 0.183 57 D C 1.277 177.583 176.300 0.010 0.000 0.804 57 D CA 1.246 55.271 54.000 0.043 0.000 0.905 57 D CB -1.244 39.574 40.800 0.030 0.000 1.162 57 D HN 0.963 nan 8.370 nan 0.000 0.419 58 G N -1.000 107.804 108.800 0.007 0.000 2.132 58 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.234 58 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.234 58 G C 0.795 175.690 174.900 -0.009 0.000 0.989 58 G CA 1.096 46.187 45.100 -0.015 0.000 0.676 58 G HN 1.180 nan 8.290 nan 0.000 0.522 59 V N -4.486 115.433 119.914 0.010 0.000 5.707 59 V HA 0.957 5.077 4.120 -0.000 0.000 0.154 59 V C 0.951 177.099 176.094 0.090 0.000 1.079 59 V CA 0.529 62.884 62.300 0.091 0.000 1.339 59 V CB 0.961 32.858 31.823 0.123 0.000 2.372 59 V HN 1.065 nan 8.190 nan 0.000 0.319 60 S N 0.320 116.135 115.700 0.191 0.000 3.214 60 S HA 0.191 4.660 4.470 -0.000 0.000 0.145 60 S C -0.598 174.199 174.600 0.327 0.000 0.734 60 S CA -0.740 57.660 58.200 0.332 0.000 0.772 60 S CB -0.175 63.244 63.200 0.365 0.000 1.356 60 S HN 0.677 nan 8.310 nan 0.000 0.573 61 K N 1.396 121.825 120.400 0.048 0.000 2.520 61 K HA 0.888 5.207 4.320 -0.000 0.000 0.256 61 K C 0.021 176.440 176.600 -0.302 0.000 1.033 61 K CA -0.841 55.393 56.287 -0.087 0.000 1.007 61 K CB 0.760 33.210 32.500 -0.083 0.000 1.330 61 K HN 0.558 nan 8.250 nan 0.000 0.507 62 A N 1.474 124.071 122.820 -0.371 0.000 2.508 62 A HA 0.250 4.570 4.320 -0.000 0.000 0.297 62 A C -1.698 175.675 177.584 -0.351 0.000 1.036 62 A CA -0.861 50.883 52.037 -0.488 0.000 0.957 62 A CB 0.294 18.780 19.000 -0.857 0.000 1.428 62 A HN 0.637 nan 8.150 nan 0.000 0.393 63 N N 1.499 120.062 118.700 -0.229 0.000 2.602 63 N HA 0.458 5.198 4.740 -0.000 0.000 0.238 63 N C -1.156 174.279 175.510 -0.125 0.000 1.084 63 N CA 0.108 53.104 53.050 -0.089 0.000 0.952 63 N CB -0.145 38.341 38.487 -0.001 0.000 1.244 63 N HN 0.494 nan 8.380 nan 0.000 0.512 64 F N 0.915 120.832 119.950 -0.056 0.000 2.468 64 F HA 0.108 4.634 4.527 -0.001 0.000 0.356 64 F C 1.321 177.072 175.800 -0.082 0.000 1.167 64 F CA -0.234 57.730 58.000 -0.059 0.000 1.135 64 F CB 0.250 39.201 39.000 -0.081 0.000 1.197 64 F HN 0.176 nan 8.300 nan 0.000 0.569 65 S N 4.924 120.681 115.700 0.095 0.000 2.513 65 S HA 0.584 5.054 4.470 -0.000 0.000 0.276 65 S C -0.093 174.517 174.600 0.018 0.000 1.254 65 S CA -0.607 57.612 58.200 0.031 0.000 1.053 65 S CB 0.235 63.444 63.200 0.015 0.000 0.958 65 S HN 0.443 nan 8.310 nan 0.000 0.491 66 I N 3.530 124.079 120.570 -0.035 0.000 2.664 66 I HA 0.428 4.597 4.170 -0.000 0.000 0.308 66 I C 1.397 177.502 176.117 -0.020 0.000 0.984 66 I CA -0.736 60.537 61.300 -0.045 0.000 1.213 66 I CB 1.337 39.267 38.000 -0.117 0.000 1.379 66 I HN 0.767 nan 8.210 nan 0.000 0.501 67 G N 3.166 111.963 108.800 -0.004 0.000 2.516 67 G HA2 0.290 4.250 3.960 -0.000 0.000 0.276 67 G HA3 0.290 4.250 3.960 -0.000 0.000 0.276 67 G C -2.486 172.409 174.900 -0.009 0.000 1.390 67 G CA -0.855 44.244 45.100 -0.001 0.000 1.050 67 G HN 0.407 nan 8.290 nan 0.000 0.519 68 P HA 0.055 nan 4.420 nan 0.000 0.265 68 P C -0.083 177.211 177.300 -0.010 0.000 1.222 68 P CA -0.305 62.789 63.100 -0.010 0.000 0.767 68 P CB 0.645 32.342 31.700 -0.005 0.000 0.801 69 M N 5.644 125.232 119.600 -0.020 0.000 3.156 69 M HA -0.028 4.451 4.480 -0.000 0.000 0.321 69 M C 0.119 176.413 176.300 -0.010 0.000 1.774 69 M CA 0.585 55.872 55.300 -0.021 0.000 1.526 69 M CB -1.208 31.365 32.600 -0.044 0.000 1.845 69 M HN 0.376 nan 8.290 nan 0.000 0.476 70 M N 3.460 123.064 119.600 0.006 0.000 2.288 70 M HA 0.135 4.615 4.480 -0.000 0.000 0.334 70 M C 0.945 177.262 176.300 0.028 0.000 1.150 70 M CA -0.161 55.148 55.300 0.014 0.000 1.118 70 M CB 0.936 33.548 32.600 0.020 0.000 1.501 70 M HN 0.748 nan 8.290 nan 0.000 0.462 71 Q N 1.806 121.625 119.800 0.033 0.000 1.964 71 Q HA -0.293 4.047 4.340 -0.000 0.000 0.239 71 Q C 0.995 177.045 176.000 0.082 0.000 1.066 71 Q CA 3.009 58.846 55.803 0.057 0.000 0.907 71 Q CB -0.808 27.975 28.738 0.074 0.000 1.030 71 Q HN 0.966 nan 8.270 nan 0.000 0.435 72 D N 0.388 120.851 120.400 0.106 0.000 2.420 72 D HA -0.137 4.503 4.640 -0.000 0.000 0.233 72 D C 1.431 177.792 176.300 0.101 0.000 1.017 72 D CA 0.592 54.672 54.000 0.134 0.000 0.951 72 D CB -0.309 40.618 40.800 0.212 0.000 0.877 72 D HN 0.347 nan 8.370 nan 0.000 0.528 73 L N -0.378 120.896 121.223 0.085 0.000 2.529 73 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 73 L C 1.381 178.323 176.870 0.120 0.000 1.113 73 L CA -0.126 54.781 54.840 0.111 0.000 0.861 73 L CB -0.223 41.902 42.059 0.110 0.000 1.012 73 L HN -0.013 nan 8.230 nan 0.000 0.461 74 A N 0.715 123.573 122.820 0.063 0.000 2.450 74 A HA 0.552 4.872 4.320 -0.000 0.000 0.255 74 A C 0.593 178.105 177.584 -0.119 0.000 1.096 74 A CA 0.734 52.777 52.037 0.011 0.000 0.778 74 A CB 0.071 19.106 19.000 0.058 0.000 1.031 74 A HN 0.362 nan 8.150 nan 0.000 0.494 75 G N 0.182 108.695 108.800 -0.478 0.000 2.341 75 G HA2 0.383 4.343 3.960 -0.000 0.000 0.293 75 G HA3 0.383 4.343 3.960 -0.000 0.000 0.293 75 G C -0.557 173.826 174.900 -0.863 0.000 1.298 75 G CA -0.213 44.327 45.100 -0.933 0.000 0.868 75 G HN 0.861 nan 8.290 nan 0.000 0.540 76 T N 1.885 116.040 114.554 -0.665 0.000 3.182 76 T HA 0.386 4.736 4.350 -0.000 0.000 0.274 76 T C -0.251 174.259 174.700 -0.317 0.000 0.997 76 T CA 0.457 62.337 62.100 -0.368 0.000 1.082 76 T CB -0.682 68.091 68.868 -0.158 0.000 1.005 76 T HN 0.318 nan 8.240 nan 0.000 0.688 77 Y N 2.122 122.282 120.300 -0.233 0.000 2.326 77 Y HA 0.466 5.015 4.550 -0.001 0.000 0.333 77 Y C 1.069 176.869 175.900 -0.167 0.000 1.240 77 Y CA -0.565 57.416 58.100 -0.198 0.000 1.365 77 Y CB 0.790 39.120 38.460 -0.217 0.000 1.289 77 Y HN 0.466 nan 8.280 nan 0.000 0.548 78 R N 1.931 122.433 120.500 0.002 0.000 3.008 78 R HA 0.406 4.746 4.340 -0.000 0.000 0.284 78 R C -1.319 174.826 176.300 -0.257 0.000 1.187 78 R CA -0.458 55.560 56.100 -0.136 0.000 1.139 78 R CB -0.222 29.996 30.300 -0.136 0.000 1.273 78 R HN 0.935 nan 8.270 nan 0.000 0.410 79 c N 1.825 120.243 118.600 -0.303 0.000 2.517 79 c HA 0.794 5.364 4.570 -0.000 0.000 0.357 79 c C -0.352 173.420 174.090 -0.529 0.000 1.485 79 c CA -0.324 55.838 56.329 -0.278 0.000 2.148 79 c CB 0.069 42.510 42.510 -0.115 0.000 2.019 79 c HN 0.758 nan 8.230 nan 0.000 0.576 80 Y N -1.213 119.079 120.300 -0.013 0.000 2.728 80 Y HA 0.740 5.289 4.550 -0.001 0.000 0.330 80 Y C 0.546 176.284 175.900 -0.271 0.000 1.234 80 Y CA 0.115 58.147 58.100 -0.114 0.000 1.070 80 Y CB 1.837 40.224 38.460 -0.122 0.000 1.300 80 Y HN 1.184 nan 8.280 nan 0.000 0.467 81 G N -0.337 108.167 108.800 -0.494 0.000 2.677 81 G HA2 0.644 4.603 3.960 -0.000 0.000 0.291 81 G HA3 0.644 4.603 3.960 -0.000 0.000 0.291 81 G C -1.363 172.876 174.900 -1.102 0.000 1.435 81 G CA -0.422 43.843 45.100 -1.392 0.000 0.826 81 G HN 0.611 nan 8.290 nan 0.000 0.491 82 S N -2.395 112.786 115.700 -0.866 0.000 2.979 82 S HA 0.608 5.078 4.470 -0.000 0.000 0.302 82 S C -1.677 172.761 174.600 -0.270 0.000 1.250 82 S CA -0.249 57.753 58.200 -0.329 0.000 1.148 82 S CB 1.053 64.148 63.200 -0.174 0.000 1.409 82 S HN 1.203 nan 8.310 nan 0.000 0.517 83 V N 1.832 121.597 119.914 -0.249 0.000 2.462 83 V HA 0.538 4.658 4.120 -0.000 0.000 0.288 83 V C 0.481 176.646 176.094 0.117 0.000 1.020 83 V CA -0.581 61.661 62.300 -0.097 0.000 0.857 83 V CB 0.707 32.541 31.823 0.019 0.000 1.013 83 V HN 1.027 nan 8.190 nan 0.000 0.431 84 T N 2.718 117.396 114.554 0.207 0.000 2.114 84 T HA -0.270 4.079 4.350 -0.000 0.000 0.370 84 T C 1.051 176.104 174.700 0.589 0.000 0.855 84 T CA 2.320 64.715 62.100 0.492 0.000 1.422 84 T CB -0.191 68.843 68.868 0.276 0.000 1.115 84 T HN 1.181 nan 8.240 nan 0.000 0.428 85 H N -0.743 118.523 119.070 0.326 0.000 1.452 85 H HA -0.195 4.361 4.556 -0.001 0.000 0.090 85 H C 1.104 176.472 175.328 0.068 0.000 0.985 85 H CA 1.522 57.666 56.048 0.160 0.000 1.901 85 H CB -1.385 28.443 29.762 0.110 0.000 2.257 85 H HN 0.652 nan 8.280 nan 0.000 0.961 86 S N 3.093 118.924 115.700 0.218 0.000 2.572 86 S HA 0.061 4.531 4.470 -0.000 0.000 0.267 86 S C -2.256 172.284 174.600 -0.100 0.000 1.361 86 S CA -0.365 57.857 58.200 0.037 0.000 1.009 86 S CB 0.359 63.578 63.200 0.031 0.000 0.888 86 S HN 0.398 nan 8.310 nan 0.000 0.553 87 P HA -0.107 nan 4.420 nan 0.000 0.252 87 P C -0.580 176.561 177.300 -0.264 0.000 1.147 87 P CA 0.546 63.420 63.100 -0.378 0.000 0.779 87 P CB -0.301 31.276 31.700 -0.206 0.000 0.733 88 Y N 1.372 121.700 120.300 0.047 0.000 2.495 88 Y HA 0.118 4.668 4.550 -0.001 0.000 0.293 88 Y C 1.579 177.500 175.900 0.035 0.000 1.186 88 Y CA -0.694 57.442 58.100 0.059 0.000 1.266 88 Y CB -0.638 37.875 38.460 0.089 0.000 1.101 88 Y HN 0.230 nan 8.280 nan 0.000 0.517 89 Q N -0.590 119.238 119.800 0.046 0.000 2.169 89 Q HA -0.261 4.079 4.340 -0.000 0.000 0.193 89 Q C 0.005 176.018 176.000 0.022 0.000 0.674 89 Q CA 1.269 57.081 55.803 0.015 0.000 1.468 89 Q CB -1.561 27.195 28.738 0.030 0.000 1.784 89 Q HN 0.620 nan 8.270 nan 0.000 0.697 90 L N -1.124 120.177 121.223 0.129 0.000 0.590 90 L HA -0.199 4.141 4.340 -0.000 0.000 0.356 90 L C 1.214 178.130 176.870 0.077 0.000 1.004 90 L CA 1.329 56.189 54.840 0.034 0.000 1.223 90 L CB -1.557 40.389 42.059 -0.188 0.000 0.012 90 L HN 0.615 nan 8.230 nan 0.000 0.094 91 S N 0.856 116.620 115.700 0.107 0.000 2.477 91 S HA 0.787 5.256 4.470 -0.000 0.000 0.261 91 S C 0.481 175.225 174.600 0.241 0.000 1.197 91 S CA -0.052 58.277 58.200 0.214 0.000 1.015 91 S CB 0.964 64.310 63.200 0.243 0.000 1.077 91 S HN 1.569 nan 8.310 nan 0.000 0.505 92 A N 1.933 124.878 122.820 0.209 0.000 2.351 92 A HA 0.590 4.910 4.320 -0.000 0.000 0.257 92 A C -2.256 175.432 177.584 0.174 0.000 1.087 92 A CA -1.776 50.371 52.037 0.183 0.000 0.798 92 A CB -0.680 18.383 19.000 0.105 0.000 1.033 92 A HN 0.720 nan 8.150 nan 0.000 0.488 93 P HA 0.105 nan 4.420 nan 0.000 0.271 93 P C 0.193 177.340 177.300 -0.255 0.000 1.216 93 P CA 0.102 63.017 63.100 -0.309 0.000 0.776 93 P CB 0.939 32.582 31.700 -0.095 0.000 0.881 94 S N 1.825 117.308 115.700 -0.362 0.000 2.641 94 S HA 0.139 4.608 4.470 -0.000 0.000 0.261 94 S C 0.031 174.538 174.600 -0.155 0.000 1.257 94 S CA -0.399 57.679 58.200 -0.203 0.000 0.983 94 S CB -0.149 62.932 63.200 -0.199 0.000 0.990 94 S HN 0.294 nan 8.310 nan 0.000 0.572 95 D N 2.759 123.091 120.400 -0.113 0.000 2.371 95 D HA 0.370 5.010 4.640 -0.000 0.000 0.256 95 D C -2.244 174.004 176.300 -0.086 0.000 1.193 95 D CA -0.946 53.005 54.000 -0.082 0.000 0.881 95 D CB 0.397 41.159 40.800 -0.063 0.000 1.143 95 D HN 0.351 nan 8.370 nan 0.000 0.473 96 P HA -0.034 nan 4.420 nan 0.000 0.266 96 P C -0.566 176.697 177.300 -0.062 0.000 1.186 96 P CA 0.028 63.091 63.100 -0.061 0.000 0.767 96 P CB 0.564 32.243 31.700 -0.035 0.000 0.820 97 L N 3.161 124.346 121.223 -0.064 0.000 2.362 97 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 97 L C -0.523 176.285 176.870 -0.104 0.000 1.002 97 L CA -0.311 54.484 54.840 -0.074 0.000 0.818 97 L CB 2.001 44.021 42.059 -0.065 0.000 1.298 97 L HN 0.268 nan 8.230 nan 0.000 0.420 98 D N 3.619 123.938 120.400 -0.136 0.000 2.479 98 D HA 0.313 4.952 4.640 -0.000 0.000 0.247 98 D C -0.015 176.115 176.300 -0.282 0.000 1.119 98 D CA -0.269 53.588 54.000 -0.238 0.000 0.922 98 D CB 0.677 41.428 40.800 -0.082 0.000 1.014 98 D HN 0.130 nan 8.370 nan 0.000 0.510 99 I N 2.894 123.295 120.570 -0.282 0.000 2.379 99 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 99 I C 0.170 176.112 176.117 -0.292 0.000 1.063 99 I CA -0.359 60.811 61.300 -0.218 0.000 1.351 99 I CB 0.746 38.722 38.000 -0.040 0.000 1.410 99 I HN 0.009 nan 8.210 nan 0.000 0.505 100 V N 8.201 127.906 119.914 -0.349 0.000 2.398 100 V HA 0.382 4.501 4.120 -0.000 0.000 0.286 100 V C 0.205 176.078 176.094 -0.369 0.000 1.026 100 V CA -0.736 61.305 62.300 -0.432 0.000 0.868 100 V CB 2.461 33.701 31.823 -0.972 0.000 0.982 100 V HN 0.536 nan 8.190 nan 0.000 0.443 101 I N 6.296 126.741 120.570 -0.209 0.000 2.312 101 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 101 I C 0.736 176.778 176.117 -0.124 0.000 1.031 101 I CA 0.180 61.397 61.300 -0.138 0.000 1.293 101 I CB 1.084 39.053 38.000 -0.053 0.000 1.403 101 I HN 0.865 nan 8.210 nan 0.000 0.484 102 T N 2.162 116.642 114.554 -0.123 0.000 2.889 102 T HA 0.638 4.988 4.350 -0.000 0.000 0.278 102 T C 0.967 175.660 174.700 -0.011 0.000 0.995 102 T CA 0.013 62.096 62.100 -0.029 0.000 0.966 102 T CB 1.437 70.294 68.868 -0.018 0.000 1.237 102 T HN 1.028 nan 8.240 nan 0.000 0.591 103 G N -0.262 108.567 108.800 0.049 0.000 2.179 103 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 103 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 103 G C 0.721 175.590 174.900 -0.051 0.000 0.977 103 G CA 0.423 45.540 45.100 0.028 0.000 0.641 103 G HN 0.778 nan 8.290 nan 0.000 0.533 104 L N -1.231 119.876 121.223 -0.194 0.000 2.478 104 L HA 0.292 4.632 4.340 -0.000 0.000 0.223 104 L C 1.002 177.491 176.870 -0.635 0.000 1.140 104 L CA 0.687 55.226 54.840 -0.501 0.000 0.842 104 L CB -0.164 41.393 42.059 -0.836 0.000 0.953 104 L HN 0.423 nan 8.230 nan 0.000 0.452 105 Y N -2.531 117.850 120.300 0.134 0.000 2.689 105 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 105 Y C 0.096 176.116 175.900 0.200 0.000 1.190 105 Y CA -1.909 56.301 58.100 0.183 0.000 1.063 105 Y CB 0.435 39.038 38.460 0.239 0.000 1.294 105 Y HN -0.213 nan 8.280 nan 0.000 0.466 106 E N 1.926 122.377 120.200 0.419 0.000 2.467 106 E HA -0.003 4.346 4.350 -0.000 0.000 0.264 106 E C -0.531 176.261 176.600 0.320 0.000 1.020 106 E CA -0.039 56.545 56.400 0.307 0.000 0.945 106 E CB 0.459 30.307 29.700 0.246 0.000 0.942 106 E HN 0.410 nan 8.360 nan 0.000 0.449 107 K N 3.016 123.544 120.400 0.214 0.000 2.297 107 K HA 0.268 4.587 4.320 -0.000 0.000 0.286 107 K C -2.580 174.128 176.600 0.180 0.000 1.053 107 K CA -1.513 54.871 56.287 0.163 0.000 0.940 107 K CB 0.888 33.449 32.500 0.101 0.000 1.019 107 K HN 0.062 nan 8.250 nan 0.000 0.475 108 P HA 0.065 nan 4.420 nan 0.000 0.335 108 P C -0.765 176.588 177.300 0.089 0.000 1.379 108 P CA -0.607 62.615 63.100 0.203 0.000 0.794 108 P CB 0.388 32.230 31.700 0.236 0.000 1.849 109 S N -0.603 115.123 115.700 0.043 0.000 2.737 109 S HA 0.261 4.730 4.470 -0.000 0.000 0.269 109 S C -1.048 173.535 174.600 -0.029 0.000 1.150 109 S CA -0.411 57.795 58.200 0.009 0.000 1.077 109 S CB 0.219 63.432 63.200 0.021 0.000 1.075 109 S HN 0.162 nan 8.310 nan 0.000 0.476 110 L N 4.108 125.307 121.223 -0.039 0.000 2.565 110 L HA 0.276 4.616 4.340 -0.000 0.000 0.275 110 L C 0.239 177.082 176.870 -0.046 0.000 1.137 110 L CA 0.428 55.236 54.840 -0.054 0.000 0.915 110 L CB -0.614 41.414 42.059 -0.052 0.000 1.232 110 L HN 0.621 nan 8.230 nan 0.000 0.473 111 S N 4.191 119.861 115.700 -0.050 0.000 2.533 111 S HA 0.265 4.735 4.470 -0.000 0.000 0.282 111 S C 1.416 175.988 174.600 -0.047 0.000 1.304 111 S CA -0.042 58.132 58.200 -0.043 0.000 1.063 111 S CB 1.163 64.335 63.200 -0.045 0.000 0.881 111 S HN 0.780 nan 8.310 nan 0.000 0.493 112 A N 3.119 125.917 122.820 -0.036 0.000 1.828 112 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 112 A C 1.262 178.822 177.584 -0.039 0.000 1.203 112 A CA 1.042 53.058 52.037 -0.035 0.000 0.614 112 A CB -0.766 18.220 19.000 -0.023 0.000 0.844 112 A HN 0.708 nan 8.150 nan 0.000 0.445 113 Q N 1.173 120.954 119.800 -0.032 0.000 2.751 113 Q HA -0.019 4.320 4.340 -0.000 0.000 0.338 113 Q C -1.155 174.825 176.000 -0.035 0.000 1.085 113 Q CA -0.135 55.651 55.803 -0.030 0.000 1.123 113 Q CB 0.294 29.016 28.738 -0.026 0.000 0.975 113 Q HN 0.500 nan 8.270 nan 0.000 0.399 114 P HA -0.093 nan 4.420 nan 0.000 0.202 114 P C -0.090 177.194 177.300 -0.026 0.000 1.149 114 P CA 1.528 64.612 63.100 -0.027 0.000 0.931 114 P CB 0.176 31.860 31.700 -0.026 0.000 0.762 115 G N -2.085 106.697 108.800 -0.029 0.000 2.716 115 G HA2 0.348 4.308 3.960 -0.000 0.000 0.299 115 G HA3 0.348 4.308 3.960 -0.000 0.000 0.299 115 G C -2.708 172.177 174.900 -0.025 0.000 1.450 115 G CA -0.628 44.457 45.100 -0.024 0.000 0.968 115 G HN -0.119 nan 8.290 nan 0.000 0.566 116 P HA -0.071 nan 4.420 nan 0.000 0.217 116 P C 1.045 178.345 177.300 0.000 0.000 1.148 116 P CA 1.646 64.739 63.100 -0.013 0.000 0.834 116 P CB 0.180 31.876 31.700 -0.005 0.000 0.783 117 T N -2.514 112.039 114.554 -0.000 0.000 3.053 117 T HA 0.522 4.871 4.350 -0.000 0.000 0.363 117 T C -0.052 174.648 174.700 0.001 0.000 1.239 117 T CA -0.862 61.241 62.100 0.005 0.000 1.071 117 T CB 0.360 69.231 68.868 0.006 0.000 1.089 117 T HN -0.116 nan 8.240 nan 0.000 0.527 118 V N 1.443 121.358 119.914 0.001 0.000 3.302 118 V HA 0.725 4.845 4.120 -0.000 0.000 0.316 118 V C 0.074 176.167 176.094 -0.002 0.000 1.111 118 V CA -1.431 60.867 62.300 -0.003 0.000 1.029 118 V CB 1.162 32.981 31.823 -0.007 0.000 1.170 118 V HN 0.756 nan 8.190 nan 0.000 0.452 119 L N 1.050 122.270 121.223 -0.005 0.000 2.387 119 L HA 0.722 5.061 4.340 -0.000 0.000 0.266 119 L C 0.930 177.793 176.870 -0.012 0.000 1.059 119 L CA -0.583 54.254 54.840 -0.006 0.000 0.801 119 L CB 1.611 43.666 42.059 -0.007 0.000 1.223 119 L HN 1.039 nan 8.230 nan 0.000 0.456 120 A N 0.763 123.573 122.820 -0.016 0.000 2.507 120 A HA 0.363 4.683 4.320 -0.000 0.000 0.235 120 A C 1.159 178.725 177.584 -0.030 0.000 1.070 120 A CA 0.580 52.599 52.037 -0.029 0.000 0.768 120 A CB -0.293 18.687 19.000 -0.034 0.000 1.011 120 A HN 1.169 nan 8.150 nan 0.000 0.502 121 G N 0.776 109.551 108.800 -0.042 0.000 2.212 121 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.267 121 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.267 121 G C 0.214 175.100 174.900 -0.023 0.000 1.002 121 G CA 1.091 46.170 45.100 -0.035 0.000 0.729 121 G HN 0.930 nan 8.290 nan 0.000 0.517 122 E N -0.504 119.684 120.200 -0.020 0.000 3.601 122 E HA 0.580 4.929 4.350 -0.000 0.000 0.273 122 E C 0.080 176.673 176.600 -0.013 0.000 1.368 122 E CA -0.261 56.130 56.400 -0.014 0.000 1.286 122 E CB 0.520 30.212 29.700 -0.013 0.000 1.383 122 E HN 0.128 nan 8.360 nan 0.000 0.746 123 S N 0.774 116.467 115.700 -0.011 0.000 2.601 123 S HA 0.280 4.750 4.470 -0.000 0.000 0.312 123 S C -0.932 173.660 174.600 -0.014 0.000 1.107 123 S CA -0.609 57.585 58.200 -0.010 0.000 1.129 123 S CB 0.764 63.959 63.200 -0.008 0.000 0.982 123 S HN 0.202 nan 8.310 nan 0.000 0.469 124 V N 3.244 123.148 119.914 -0.016 0.000 2.318 124 V HA 0.475 4.594 4.120 -0.000 0.000 0.271 124 V C 0.516 176.588 176.094 -0.036 0.000 1.030 124 V CA -0.543 61.739 62.300 -0.030 0.000 0.844 124 V CB 0.983 32.785 31.823 -0.034 0.000 1.015 124 V HN 0.778 nan 8.190 nan 0.000 0.460 125 T N 6.914 121.447 114.554 -0.036 0.000 3.060 125 T HA 0.519 4.869 4.350 -0.000 0.000 0.367 125 T C -0.161 174.521 174.700 -0.029 0.000 1.229 125 T CA -0.455 61.632 62.100 -0.021 0.000 1.104 125 T CB -0.283 68.582 68.868 -0.005 0.000 1.083 125 T HN 0.419 nan 8.240 nan 0.000 0.524 126 L N 3.562 124.752 121.223 -0.054 0.000 2.479 126 L HA 0.523 4.862 4.340 -0.000 0.000 0.270 126 L C 0.810 177.715 176.870 0.058 0.000 1.236 126 L CA -0.425 54.380 54.840 -0.058 0.000 0.823 126 L CB 0.287 42.234 42.059 -0.186 0.000 1.098 126 L HN 0.762 nan 8.230 nan 0.000 0.500 127 S N -0.743 114.977 115.700 0.033 0.000 2.625 127 S HA 0.616 5.086 4.470 -0.000 0.000 0.271 127 S C -1.270 173.298 174.600 -0.053 0.000 1.161 127 S CA -0.936 57.272 58.200 0.012 0.000 0.820 127 S CB 1.765 64.930 63.200 -0.058 0.000 1.137 127 S HN 0.574 nan 8.310 nan 0.000 0.470 128 c N 1.977 120.449 118.600 -0.214 0.000 2.407 128 c HA 0.766 5.335 4.570 -0.000 0.000 0.328 128 c C 0.227 174.073 174.090 -0.406 0.000 1.137 128 c CA -0.525 55.555 56.329 -0.415 0.000 1.390 128 c CB 0.249 42.267 42.510 -0.820 0.000 1.989 128 c HN 0.850 nan 8.230 nan 0.000 0.432 129 S N 2.117 117.739 115.700 -0.130 0.000 2.508 129 S HA 0.806 5.276 4.470 -0.000 0.000 0.284 129 S C -0.170 174.517 174.600 0.146 0.000 1.192 129 S CA -0.218 57.995 58.200 0.021 0.000 1.070 129 S CB 1.041 64.248 63.200 0.012 0.000 1.004 129 S HN 0.827 nan 8.310 nan 0.000 0.493 130 S N 1.565 117.417 115.700 0.253 0.000 2.542 130 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 130 S C 0.480 175.222 174.600 0.237 0.000 1.148 130 S CA -0.941 57.422 58.200 0.273 0.000 0.886 130 S CB 1.486 64.939 63.200 0.423 0.000 1.109 130 S HN 0.670 nan 8.310 nan 0.000 0.458 131 R N 0.631 121.219 120.500 0.147 0.000 2.189 131 R HA 0.105 4.445 4.340 -0.000 0.000 0.218 131 R C 0.328 176.726 176.300 0.164 0.000 1.074 131 R CA 0.455 56.633 56.100 0.129 0.000 0.991 131 R CB -0.102 30.241 30.300 0.071 0.000 0.883 131 R HN 0.482 nan 8.270 nan 0.000 0.457 132 S N 1.260 116.976 115.700 0.028 0.000 2.592 132 S HA 0.056 4.525 4.470 -0.000 0.000 0.271 132 S C 0.527 174.940 174.600 -0.311 0.000 1.326 132 S CA -0.582 57.506 58.200 -0.187 0.000 1.024 132 S CB 1.512 64.403 63.200 -0.515 0.000 0.921 132 S HN 0.265 nan 8.310 nan 0.000 0.527 133 S N 1.786 117.234 115.700 -0.419 0.000 4.139 133 S HA 0.193 4.663 4.470 -0.000 0.000 0.215 133 S C -0.835 173.444 174.600 -0.535 0.000 1.390 133 S CA -0.552 57.114 58.200 -0.889 0.000 0.885 133 S CB -0.821 62.013 63.200 -0.610 0.000 1.560 133 S HN 0.507 nan 8.310 nan 0.000 0.449 134 Y N 2.740 122.738 120.300 -0.503 0.000 2.613 134 Y HA 0.182 4.732 4.550 -0.001 0.000 0.354 134 Y C 1.100 176.668 175.900 -0.553 0.000 1.063 134 Y CA -1.506 56.279 58.100 -0.524 0.000 1.384 134 Y CB -0.285 37.636 38.460 -0.898 0.000 1.199 134 Y HN 0.464 nan 8.280 nan 0.000 0.517 135 D N 1.953 122.255 120.400 -0.163 0.000 2.172 135 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 135 D C 0.597 176.741 176.300 -0.259 0.000 0.999 135 D CA 1.722 55.599 54.000 -0.205 0.000 0.856 135 D CB 0.206 40.937 40.800 -0.115 0.000 0.934 135 D HN 0.445 nan 8.370 nan 0.000 0.453 136 M N -1.964 117.447 119.600 -0.314 0.000 2.691 136 M HA 0.421 4.900 4.480 -0.000 0.000 0.293 136 M C -1.204 174.799 176.300 -0.495 0.000 1.259 136 M CA -0.779 54.309 55.300 -0.353 0.000 0.827 136 M CB 2.577 34.998 32.600 -0.298 0.000 1.753 136 M HN -0.270 nan 8.290 nan 0.000 0.465 137 Y N -0.844 119.331 120.300 -0.209 0.000 2.705 137 Y HA 0.618 5.168 4.550 -0.000 0.000 0.332 137 Y C -0.557 175.172 175.900 -0.285 0.000 1.157 137 Y CA -0.764 57.297 58.100 -0.065 0.000 1.091 137 Y CB 1.826 40.414 38.460 0.213 0.000 1.301 137 Y HN 0.474 nan 8.280 nan 0.000 0.488 138 H N 0.817 119.970 119.070 0.139 0.000 3.012 138 H HA 0.559 5.115 4.556 -0.000 0.000 0.367 138 H C -1.909 173.321 175.328 -0.163 0.000 1.211 138 H CA -0.843 55.150 56.048 -0.091 0.000 1.139 138 H CB 3.002 32.504 29.762 -0.433 0.000 1.838 138 H HN 0.473 nan 8.280 nan 0.000 0.550 139 L N 1.730 122.882 121.223 -0.118 0.000 2.441 139 L HA 0.337 4.676 4.340 -0.000 0.000 0.270 139 L C -0.497 176.432 176.870 0.098 0.000 0.973 139 L CA -0.227 54.531 54.840 -0.138 0.000 0.842 139 L CB 1.764 43.510 42.059 -0.523 0.000 1.239 139 L HN 0.521 nan 8.230 nan 0.000 0.406 140 S N 4.664 120.473 115.700 0.180 0.000 2.617 140 S HA 0.768 5.238 4.470 -0.000 0.000 0.283 140 S C -0.218 174.286 174.600 -0.160 0.000 1.189 140 S CA -0.305 57.965 58.200 0.116 0.000 1.036 140 S CB 0.731 64.088 63.200 0.261 0.000 1.014 140 S HN 0.826 nan 8.310 nan 0.000 0.522 141 R N 1.393 121.745 120.500 -0.246 0.000 1.225 141 R HA -0.173 4.167 4.340 -0.000 0.000 0.408 141 R C -1.189 174.663 176.300 -0.747 0.000 1.351 141 R CA 1.106 56.946 56.100 -0.434 0.000 1.350 141 R CB -0.699 29.387 30.300 -0.357 0.000 3.742 141 R HN 0.887 nan 8.270 nan 0.000 0.480 142 E N 2.357 122.300 120.200 -0.428 0.000 4.176 142 E HA 0.249 4.599 4.350 -0.000 0.000 0.222 142 E C 0.466 176.987 176.600 -0.132 0.000 1.142 142 E CA 0.270 56.521 56.400 -0.248 0.000 1.400 142 E CB 1.243 30.920 29.700 -0.040 0.000 1.206 142 E HN 0.927 nan 8.360 nan 0.000 0.413 143 G N 1.516 110.214 108.800 -0.169 0.000 2.238 143 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 143 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 143 G C 0.244 175.057 174.900 -0.145 0.000 0.996 143 G CA 0.020 45.036 45.100 -0.140 0.000 0.632 143 G HN 0.229 nan 8.290 nan 0.000 0.503 144 E N -0.811 119.281 120.200 -0.180 0.000 2.414 144 E HA 0.346 4.696 4.350 -0.000 0.000 0.186 144 E C -0.189 176.229 176.600 -0.304 0.000 1.225 144 E CA 0.866 57.151 56.400 -0.192 0.000 0.429 144 E CB -0.849 28.782 29.700 -0.116 0.000 0.766 144 E HN 1.512 nan 8.360 nan 0.000 0.433 145 A N 2.348 124.923 122.820 -0.407 0.000 2.616 145 A HA 0.920 5.239 4.320 -0.000 0.000 0.253 145 A C 0.081 177.144 177.584 -0.867 0.000 1.239 145 A CA -0.275 51.434 52.037 -0.547 0.000 0.914 145 A CB 0.863 19.718 19.000 -0.243 0.000 1.454 145 A HN 0.532 nan 8.150 nan 0.000 0.460 146 H N -0.889 118.198 119.070 0.029 0.000 5.295 146 H HA 0.465 5.020 4.556 -0.000 0.000 0.122 146 H C -0.856 174.545 175.328 0.121 0.000 1.318 146 H CA -0.126 55.963 56.048 0.068 0.000 0.249 146 H CB -0.231 29.567 29.762 0.061 0.000 1.675 146 H HN 0.590 nan 8.280 nan 0.000 0.189 147 E N 0.053 120.429 120.200 0.294 0.000 2.248 147 E HA 0.371 4.721 4.350 -0.000 0.000 0.267 147 E C -1.320 175.400 176.600 0.200 0.000 0.877 147 E CA -0.289 56.274 56.400 0.271 0.000 0.759 147 E CB 2.500 32.456 29.700 0.427 0.000 1.182 147 E HN 0.333 nan 8.360 nan 0.000 0.418 148 C N 3.420 122.790 119.300 0.116 0.000 2.878 148 C HA 0.225 4.685 4.460 -0.000 0.000 0.313 148 C C -0.105 174.947 174.990 0.104 0.000 1.397 148 C CA -0.670 58.400 59.018 0.087 0.000 1.636 148 C CB -1.365 26.383 27.740 0.014 0.000 2.075 148 C HN 0.583 nan 8.230 nan 0.000 0.518 149 R N 0.090 120.665 120.500 0.125 0.000 2.488 149 R HA 0.354 4.694 4.340 -0.000 0.000 0.306 149 R C -0.749 175.636 176.300 0.142 0.000 1.271 149 R CA 0.382 56.419 56.100 -0.104 0.000 1.022 149 R CB -0.143 30.015 30.300 -0.236 0.000 1.054 149 R HN 0.330 nan 8.270 nan 0.000 0.500 150 F N 1.362 121.422 119.950 0.183 0.000 2.556 150 F HA 0.405 4.932 4.527 -0.000 0.000 0.327 150 F C -0.097 175.705 175.800 0.004 0.000 1.059 150 F CA -1.367 56.693 58.000 0.100 0.000 0.953 150 F CB 2.157 41.229 39.000 0.120 0.000 1.227 150 F HN 0.465 nan 8.300 nan 0.000 0.478 151 S N 2.141 117.059 115.700 -1.303 0.000 2.560 151 S HA 0.521 4.990 4.470 -0.000 0.000 0.284 151 S C 0.090 174.393 174.600 -0.494 0.000 1.327 151 S CA -0.222 57.429 58.200 -0.914 0.000 1.055 151 S CB 0.589 63.123 63.200 -1.111 0.000 0.868 151 S HN 0.794 nan 8.310 nan 0.000 0.506 152 A N 2.281 124.981 122.820 -0.201 0.000 2.242 152 A HA 0.762 5.082 4.320 -0.000 0.000 0.304 152 A C 0.667 178.278 177.584 0.044 0.000 1.100 152 A CA -0.258 51.801 52.037 0.037 0.000 0.860 152 A CB 0.014 19.142 19.000 0.213 0.000 1.168 152 A HN 0.882 nan 8.150 nan 0.000 0.503 153 G N -0.653 108.229 108.800 0.136 0.000 2.451 153 G HA2 0.545 4.505 3.960 -0.000 0.000 0.303 153 G HA3 0.545 4.505 3.960 -0.000 0.000 0.303 153 G C -2.629 172.397 174.900 0.210 0.000 1.166 153 G CA -1.305 43.859 45.100 0.107 0.000 0.884 153 G HN 0.512 nan 8.290 nan 0.000 0.514 154 P HA 0.040 nan 4.420 nan 0.000 0.278 154 P C 0.634 177.819 177.300 -0.193 0.000 1.268 154 P CA -0.147 63.038 63.100 0.142 0.000 0.813 154 P CB 0.509 32.235 31.700 0.044 0.000 1.180 155 K N 0.300 120.522 120.400 -0.297 0.000 2.795 155 K HA 0.013 4.333 4.320 -0.000 0.000 0.223 155 K C 0.094 176.428 176.600 -0.444 0.000 0.965 155 K CA -0.079 55.807 56.287 -0.670 0.000 1.092 155 K CB -1.226 31.138 32.500 -0.228 0.000 0.900 155 K HN 0.116 nan 8.250 nan 0.000 0.483 156 V N 2.798 122.501 119.914 -0.351 0.000 2.841 156 V HA -0.184 3.935 4.120 -0.000 0.000 0.252 156 V C -0.266 175.713 176.094 -0.190 0.000 0.951 156 V CA 0.763 62.937 62.300 -0.210 0.000 1.170 156 V CB -1.539 30.194 31.823 -0.151 0.000 0.936 156 V HN 0.766 nan 8.190 nan 0.000 0.473 157 N N 4.719 123.330 118.700 -0.148 0.000 2.678 157 N HA -0.164 4.575 4.740 -0.000 0.000 0.268 157 N C 0.763 176.204 175.510 -0.116 0.000 1.010 157 N CA 1.907 54.891 53.050 -0.111 0.000 0.784 157 N CB -1.064 37.378 38.487 -0.076 0.000 0.905 157 N HN 1.559 nan 8.380 nan 0.000 0.552 158 G N -1.466 107.245 108.800 -0.148 0.000 4.013 158 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.255 158 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.255 158 G C 0.527 175.325 174.900 -0.171 0.000 1.765 158 G CA 0.597 45.625 45.100 -0.120 0.000 1.396 158 G HN 1.252 nan 8.290 nan 0.000 0.605 159 T N -1.084 113.389 114.554 -0.136 0.000 2.600 159 T HA 0.428 4.778 4.350 -0.000 0.000 0.369 159 T C -0.116 174.432 174.700 -0.252 0.000 1.055 159 T CA 1.149 63.194 62.100 -0.092 0.000 1.051 159 T CB 0.700 69.548 68.868 -0.033 0.000 1.106 159 T HN 1.138 nan 8.240 nan 0.000 0.524 160 F N 0.671 120.665 119.950 0.072 0.000 3.240 160 F HA 0.368 4.895 4.527 -0.000 0.000 0.370 160 F C -0.151 175.766 175.800 0.196 0.000 1.271 160 F CA -0.692 57.383 58.000 0.124 0.000 1.224 160 F CB 1.686 40.771 39.000 0.141 0.000 1.624 160 F HN 0.655 nan 8.300 nan 0.000 0.658 161 Q N 1.813 121.764 119.800 0.253 0.000 2.378 161 Q HA 0.946 5.285 4.340 -0.000 0.000 0.276 161 Q C -0.975 175.048 176.000 0.039 0.000 1.083 161 Q CA -1.479 54.363 55.803 0.066 0.000 0.856 161 Q CB 2.819 31.537 28.738 -0.035 0.000 1.383 161 Q HN 0.576 nan 8.270 nan 0.000 0.458 162 A N 1.667 124.356 122.820 -0.218 0.000 2.876 162 A HA 0.321 4.641 4.320 -0.000 0.000 0.309 162 A C -1.559 175.641 177.584 -0.639 0.000 1.168 162 A CA -0.751 51.063 52.037 -0.371 0.000 0.762 162 A CB 0.334 19.126 19.000 -0.347 0.000 1.262 162 A HN 0.620 nan 8.150 nan 0.000 0.435 163 D N 1.530 121.720 120.400 -0.350 0.000 2.382 163 D HA 0.366 5.006 4.640 -0.000 0.000 0.259 163 D C -0.703 175.435 176.300 -0.270 0.000 1.224 163 D CA 1.269 55.130 54.000 -0.233 0.000 0.894 163 D CB -0.013 40.725 40.800 -0.104 0.000 1.127 163 D HN 0.345 nan 8.370 nan 0.000 0.487 164 F N 4.683 124.627 119.950 -0.010 0.000 2.361 164 F HA 0.319 4.845 4.527 -0.001 0.000 0.364 164 F C -1.879 173.906 175.800 -0.026 0.000 1.117 164 F CA -2.286 55.715 58.000 0.002 0.000 1.071 164 F CB 1.580 40.584 39.000 0.007 0.000 1.188 164 F HN 0.119 nan 8.300 nan 0.000 0.464 165 P HA 0.292 nan 4.420 nan 0.000 0.294 165 P C -0.129 177.208 177.300 0.062 0.000 1.294 165 P CA -0.355 62.784 63.100 0.065 0.000 0.827 165 P CB 2.137 33.855 31.700 0.031 0.000 0.992 166 L N 1.368 122.613 121.223 0.035 0.000 2.766 166 L HA 0.237 4.577 4.340 -0.000 0.000 0.242 166 L C 1.819 178.704 176.870 0.025 0.000 1.136 166 L CA 0.024 54.887 54.840 0.039 0.000 0.933 166 L CB -0.673 41.407 42.059 0.034 0.000 1.241 166 L HN 0.526 nan 8.230 nan 0.000 0.522 167 G N 2.194 111.001 108.800 0.013 0.000 2.667 167 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.379 167 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.379 167 G C -1.961 172.940 174.900 0.002 0.000 1.236 167 G CA 0.030 45.133 45.100 0.005 0.000 0.946 167 G HN 0.250 nan 8.290 nan 0.000 0.573 168 P HA 0.382 nan 4.420 nan 0.000 0.257 168 P C -0.325 176.970 177.300 -0.009 0.000 1.162 168 P CA 1.306 64.402 63.100 -0.007 0.000 0.762 168 P CB 0.448 32.145 31.700 -0.005 0.000 0.753 169 A N 3.512 126.319 122.820 -0.022 0.000 2.318 169 A HA 0.549 4.869 4.320 -0.000 0.000 0.324 169 A C 0.789 178.319 177.584 -0.091 0.000 1.170 169 A CA -0.134 51.886 52.037 -0.029 0.000 0.810 169 A CB 0.727 19.721 19.000 -0.011 0.000 1.198 169 A HN 0.427 nan 8.150 nan 0.000 0.484 170 T N 1.129 115.571 114.554 -0.186 0.000 3.004 170 T HA 0.274 4.624 4.350 -0.000 0.000 0.266 170 T C 0.004 174.300 174.700 -0.673 0.000 0.986 170 T CA 0.635 62.472 62.100 -0.438 0.000 0.902 170 T CB -0.143 68.394 68.868 -0.550 0.000 1.118 170 T HN 0.872 nan 8.240 nan 0.000 0.522 171 H N -1.064 118.025 119.070 0.033 0.000 2.984 171 H HA 0.671 5.227 4.556 -0.000 0.000 0.277 171 H C 0.001 175.360 175.328 0.051 0.000 1.502 171 H CA -1.074 54.994 56.048 0.033 0.000 1.195 171 H CB 0.920 30.698 29.762 0.027 0.000 1.866 171 H HN 0.178 nan 8.280 nan 0.000 0.594 172 G N -1.660 107.261 108.800 0.203 0.000 2.733 172 G HA2 0.650 4.610 3.960 -0.000 0.000 0.288 172 G HA3 0.650 4.610 3.960 -0.000 0.000 0.288 172 G C -0.880 174.093 174.900 0.121 0.000 1.373 172 G CA -0.487 44.706 45.100 0.154 0.000 0.895 172 G HN 0.883 nan 8.290 nan 0.000 0.479 173 G N -1.620 107.265 108.800 0.142 0.000 2.328 173 G HA2 0.520 4.480 3.960 -0.000 0.000 0.295 173 G HA3 0.520 4.480 3.960 -0.000 0.000 0.295 173 G C -0.833 174.119 174.900 0.086 0.000 1.413 173 G CA -0.403 44.719 45.100 0.037 0.000 0.817 173 G HN 0.717 nan 8.290 nan 0.000 0.546 174 T N 0.282 114.818 114.554 -0.030 0.000 2.904 174 T HA 0.631 4.980 4.350 -0.000 0.000 0.290 174 T C -1.070 173.590 174.700 -0.067 0.000 1.018 174 T CA 0.512 62.634 62.100 0.038 0.000 1.075 174 T CB 0.578 69.446 68.868 -0.001 0.000 0.986 174 T HN 0.343 nan 8.240 nan 0.000 0.523 175 Y N 0.346 120.630 120.300 -0.028 0.000 2.553 175 Y HA 0.609 5.159 4.550 -0.001 0.000 0.347 175 Y C 0.357 176.207 175.900 -0.083 0.000 1.019 175 Y CA -1.198 56.875 58.100 -0.046 0.000 1.032 175 Y CB 1.868 40.292 38.460 -0.060 0.000 1.284 175 Y HN 0.386 nan 8.280 nan 0.000 0.466 176 R N 0.720 121.240 120.500 0.033 0.000 2.628 176 R HA 0.665 5.005 4.340 -0.000 0.000 0.288 176 R C -1.732 174.313 176.300 -0.425 0.000 0.980 176 R CA -0.627 55.331 56.100 -0.236 0.000 0.891 176 R CB 2.162 32.290 30.300 -0.288 0.000 1.188 176 R HN 0.751 nan 8.270 nan 0.000 0.450 177 c N 3.970 122.258 118.600 -0.519 0.000 2.351 177 c HA 0.673 5.243 4.570 -0.000 0.000 0.326 177 c C -1.235 172.525 174.090 -0.552 0.000 1.272 177 c CA -0.604 55.503 56.329 -0.369 0.000 1.650 177 c CB -0.090 42.338 42.510 -0.137 0.000 2.257 177 c HN 0.724 nan 8.230 nan 0.000 0.505 178 F N 3.989 123.956 119.950 0.027 0.000 2.460 178 F HA 0.520 5.047 4.527 -0.000 0.000 0.341 178 F C 0.941 176.582 175.800 -0.265 0.000 1.130 178 F CA -0.325 57.614 58.000 -0.103 0.000 0.962 178 F CB 1.211 40.093 39.000 -0.198 0.000 1.171 178 F HN 0.774 nan 8.300 nan 0.000 0.436 179 G N 1.052 109.640 108.800 -0.354 0.000 2.483 179 G HA2 0.432 4.392 3.960 -0.000 0.000 0.248 179 G HA3 0.432 4.392 3.960 -0.000 0.000 0.248 179 G C -0.631 173.506 174.900 -1.272 0.000 1.248 179 G CA -0.177 44.089 45.100 -1.391 0.000 0.838 179 G HN 0.643 nan 8.290 nan 0.000 0.566 180 S N 0.004 114.992 115.700 -1.187 0.000 2.556 180 S HA 0.750 5.220 4.470 -0.000 0.000 0.271 180 S C -1.474 172.836 174.600 -0.483 0.000 1.135 180 S CA -0.740 57.058 58.200 -0.669 0.000 0.858 180 S CB 0.918 63.905 63.200 -0.355 0.000 1.114 180 S HN 0.325 nan 8.310 nan 0.000 0.468 181 F N 2.342 122.222 119.950 -0.116 0.000 2.483 181 F HA 0.628 5.155 4.527 -0.001 0.000 0.329 181 F C 1.522 177.264 175.800 -0.096 0.000 1.064 181 F CA -1.361 56.561 58.000 -0.131 0.000 0.986 181 F CB 1.252 40.160 39.000 -0.153 0.000 1.218 181 F HN 0.797 nan 8.300 nan 0.000 0.484 182 R N 0.751 121.311 120.500 0.100 0.000 2.070 182 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 182 R C 0.875 177.178 176.300 0.003 0.000 1.147 182 R CA 2.243 58.346 56.100 0.006 0.000 0.924 182 R CB -0.435 29.842 30.300 -0.038 0.000 0.827 182 R HN 0.652 nan 8.270 nan 0.000 0.431 183 D N -0.001 120.399 120.400 -0.000 0.000 2.393 183 D HA -0.055 4.584 4.640 -0.000 0.000 0.220 183 D C -0.294 176.008 176.300 0.003 0.000 0.974 183 D CA 1.032 55.024 54.000 -0.014 0.000 0.931 183 D CB 0.176 40.958 40.800 -0.030 0.000 0.889 183 D HN 0.073 nan 8.370 nan 0.000 0.512 184 S N -0.124 115.606 115.700 0.049 0.000 2.383 184 S HA 0.155 4.625 4.470 -0.000 0.000 0.196 184 S C -1.974 172.655 174.600 0.049 0.000 1.364 184 S CA -0.954 57.284 58.200 0.063 0.000 1.212 184 S CB 2.015 65.321 63.200 0.177 0.000 1.171 184 S HN 0.028 nan 8.310 nan 0.000 0.456 185 P HA -0.070 nan 4.420 nan 0.000 0.221 185 P C 0.341 177.600 177.300 -0.068 0.000 1.150 185 P CA 1.083 64.083 63.100 -0.167 0.000 0.800 185 P CB 0.014 31.480 31.700 -0.390 0.000 0.787 186 Y N 0.265 120.674 120.300 0.181 0.000 2.497 186 Y HA 0.213 4.762 4.550 -0.001 0.000 0.265 186 Y C 1.053 176.984 175.900 0.053 0.000 1.111 186 Y CA -0.415 57.712 58.100 0.045 0.000 1.288 186 Y CB -0.750 37.683 38.460 -0.044 0.000 1.082 186 Y HN -0.014 nan 8.280 nan 0.000 0.536 187 E N 0.786 121.154 120.200 0.280 0.000 1.856 187 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 187 E C -0.884 175.982 176.600 0.442 0.000 1.137 187 E CA -0.373 56.194 56.400 0.278 0.000 1.007 187 E CB -0.052 29.807 29.700 0.264 0.000 1.117 187 E HN 0.148 nan 8.360 nan 0.000 0.438 188 W N 1.202 122.518 121.300 0.026 0.000 2.213 188 W HA 0.171 4.831 4.660 -0.000 0.000 0.356 188 W C 1.288 177.842 176.519 0.059 0.000 1.273 188 W CA -1.127 56.199 57.345 -0.032 0.000 1.391 188 W CB 0.309 29.642 29.460 -0.211 0.000 1.187 188 W HN 0.270 nan 8.180 nan 0.000 0.649 189 S N 0.761 116.646 115.700 0.308 0.000 2.495 189 S HA 0.368 4.838 4.470 -0.000 0.000 0.273 189 S C 0.209 174.962 174.600 0.254 0.000 1.156 189 S CA -0.650 57.734 58.200 0.307 0.000 1.032 189 S CB 0.115 63.389 63.200 0.124 0.000 1.160 189 S HN 0.447 nan 8.310 nan 0.000 0.489 190 N N 0.694 119.532 118.700 0.230 0.000 2.408 190 N HA 0.266 5.006 4.740 -0.000 0.000 0.260 190 N C -0.502 175.155 175.510 0.245 0.000 1.242 190 N CA -0.098 53.083 53.050 0.218 0.000 0.959 190 N CB 1.298 39.882 38.487 0.161 0.000 1.201 190 N HN 0.632 nan 8.380 nan 0.000 0.511 191 S N -0.327 115.494 115.700 0.201 0.000 2.562 191 S HA 0.265 4.734 4.470 -0.000 0.000 0.275 191 S C 0.087 174.652 174.600 -0.058 0.000 1.281 191 S CA -0.804 57.395 58.200 -0.002 0.000 1.045 191 S CB 0.202 63.461 63.200 0.098 0.000 0.962 191 S HN 0.521 nan 8.310 nan 0.000 0.503 192 S N 3.571 119.167 115.700 -0.175 0.000 2.610 192 S HA 0.345 4.814 4.470 -0.000 0.000 0.273 192 S C -0.592 173.968 174.600 -0.068 0.000 1.274 192 S CA -0.862 57.290 58.200 -0.079 0.000 1.023 192 S CB 0.396 63.537 63.200 -0.098 0.000 0.962 192 S HN 0.732 nan 8.310 nan 0.000 0.523 193 D N 3.512 123.899 120.400 -0.020 0.000 2.571 193 D HA 0.154 4.794 4.640 -0.000 0.000 0.231 193 D C -1.876 174.414 176.300 -0.016 0.000 1.133 193 D CA -0.376 53.620 54.000 -0.007 0.000 0.862 193 D CB 0.164 40.967 40.800 0.005 0.000 1.179 193 D HN 0.421 nan 8.370 nan 0.000 0.474 194 P HA 0.016 nan 4.420 nan 0.000 0.268 194 P C -0.649 176.671 177.300 0.033 0.000 1.204 194 P CA -0.210 62.898 63.100 0.013 0.000 0.768 194 P CB 0.672 32.385 31.700 0.021 0.000 0.842 195 L N 4.220 125.483 121.223 0.067 0.000 2.317 195 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 195 L C -0.274 176.669 176.870 0.122 0.000 1.024 195 L CA -1.129 53.751 54.840 0.067 0.000 0.810 195 L CB 1.182 43.254 42.059 0.023 0.000 1.240 195 L HN 0.295 nan 8.230 nan 0.000 0.427 196 L N 6.323 127.593 121.223 0.079 0.000 2.407 196 L HA 0.337 4.677 4.340 -0.000 0.000 0.261 196 L C -0.351 176.570 176.870 0.086 0.000 1.108 196 L CA -0.367 54.526 54.840 0.089 0.000 0.995 196 L CB 1.239 43.330 42.059 0.053 0.000 1.349 196 L HN 0.503 nan 8.230 nan 0.000 0.423 197 V N 3.883 123.882 119.914 0.141 0.000 2.775 197 V HA 0.581 4.700 4.120 -0.000 0.000 0.299 197 V C 0.145 176.303 176.094 0.105 0.000 1.062 197 V CA 0.298 62.658 62.300 0.100 0.000 1.063 197 V CB 1.717 33.601 31.823 0.101 0.000 0.994 197 V HN 0.891 nan 8.190 nan 0.000 0.483 198 S N 4.455 120.196 115.700 0.069 0.000 2.615 198 S HA 0.753 5.222 4.470 -0.000 0.000 0.269 198 S C -1.344 173.283 174.600 0.045 0.000 1.161 198 S CA -0.796 57.442 58.200 0.063 0.000 0.817 198 S CB 1.785 65.014 63.200 0.048 0.000 1.131 198 S HN 0.728 nan 8.310 nan 0.000 0.467 199 V N 1.587 121.526 119.914 0.042 0.000 2.531 199 V HA 0.594 4.713 4.120 -0.000 0.000 0.301 199 V C -0.978 175.127 176.094 0.018 0.000 1.034 199 V CA -0.439 61.875 62.300 0.023 0.000 0.865 199 V CB 1.319 33.148 31.823 0.010 0.000 0.995 199 V HN 0.864 nan 8.190 nan 0.000 0.424 200 I N 0.000 120.576 120.570 0.010 0.000 2.984 200 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 200 I CA 0.000 61.305 61.300 0.009 0.000 1.566 200 I CB 0.000 38.005 38.000 0.007 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494