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 2woo_1_B DATA FIRST_RESID 7 DATA SEQUENCE PGTLENLLEQ TSLKWIFVGG KGGVGKTTTS CSLAIQMSKV RSSVLLISTD DATA SEQUENCE PAHNLSDAFG TKFGKDARKV PGFDNLSAME IDPNLSIQEM TEQAXXXXXX DATA SEQUENCE XXLSGMMQDL AFTIPGIDEA LAFAEILKQI KSMEFDCVIF DTAPTGHTLR DATA SEQUENCE FLNFPTVLEK ALGKLGGLSS RFGPMINQMG SIMGXXXXXQ DLFGKMESMR DATA SEQUENCE ANISEVNKQF KNPDLTTFVC VCISEFLSLY ETERMIQELT SYEIDTHNIV DATA SEQUENCE VNQLLLDPNT TCPQCMARRK MQQKYLAQIE ELYEDFHVVK VPQVPAEVRG DATA SEQUENCE TEALKSFSEM LVKPYV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.397 177.300 0.161 0.000 1.155 7 P CA 0.000 63.132 63.100 0.054 0.000 0.800 7 P CB 0.000 31.730 31.700 0.050 0.000 0.726 8 G N 0.530 109.400 108.800 0.117 0.000 2.991 8 G HA2 0.405 4.366 3.960 0.001 0.000 0.262 8 G HA3 0.405 4.366 3.960 0.001 0.000 0.262 8 G C -0.099 174.878 174.900 0.128 0.000 0.765 8 G CA 0.535 45.714 45.100 0.132 0.000 2.051 8 G HN 0.506 nan 8.290 nan 0.000 0.602 9 T N 0.251 114.906 114.554 0.167 0.000 2.957 9 T HA 0.203 4.553 4.350 0.001 0.000 0.336 9 T C 0.565 175.287 174.700 0.036 0.000 1.462 9 T CA -0.690 61.463 62.100 0.088 0.000 1.073 9 T CB 0.863 69.772 68.868 0.068 0.000 1.319 9 T HN 0.050 nan 8.240 nan 0.000 0.485 10 L N 2.978 124.192 121.223 -0.016 0.000 2.747 10 L HA 0.158 4.498 4.340 0.001 0.000 0.248 10 L C 1.925 178.742 176.870 -0.088 0.000 1.191 10 L CA 0.313 55.105 54.840 -0.080 0.000 1.003 10 L CB -0.215 41.808 42.059 -0.060 0.000 1.235 10 L HN 0.733 nan 8.230 nan 0.000 0.426 11 E N 1.355 121.518 120.200 -0.063 0.000 2.110 11 E HA -0.243 4.108 4.350 0.001 0.000 0.193 11 E C 1.734 178.298 176.600 -0.061 0.000 0.988 11 E CA 1.673 58.049 56.400 -0.038 0.000 0.804 11 E CB 0.068 29.768 29.700 0.000 0.000 0.745 11 E HN 0.700 nan 8.360 nan 0.000 0.458 12 N N -0.678 117.943 118.700 -0.131 0.000 2.585 12 N HA -0.153 4.587 4.740 0.001 0.000 0.188 12 N C 1.157 176.638 175.510 -0.048 0.000 1.102 12 N CA 0.671 53.658 53.050 -0.105 0.000 0.920 12 N CB 0.003 38.350 38.487 -0.233 0.000 0.963 12 N HN 0.098 nan 8.380 nan 0.000 0.447 13 L N 0.029 121.210 121.223 -0.069 0.000 2.253 13 L HA 0.248 4.589 4.340 0.001 0.000 0.205 13 L C 1.969 178.821 176.870 -0.030 0.000 1.078 13 L CA 0.816 55.630 54.840 -0.042 0.000 0.805 13 L CB -0.581 41.433 42.059 -0.075 0.000 0.963 13 L HN 0.241 nan 8.230 nan 0.000 0.459 14 L N -0.879 120.324 121.223 -0.033 0.000 2.141 14 L HA -0.150 4.190 4.340 0.001 0.000 0.209 14 L C 2.422 179.285 176.870 -0.013 0.000 1.094 14 L CA 1.043 55.869 54.840 -0.022 0.000 0.763 14 L CB -0.405 41.643 42.059 -0.018 0.000 0.908 14 L HN 0.362 nan 8.230 nan 0.000 0.437 15 E N 0.679 120.874 120.200 -0.009 0.000 2.046 15 E HA -0.205 4.146 4.350 0.001 0.000 0.190 15 E C 1.248 177.850 176.600 0.003 0.000 0.982 15 E CA 0.344 56.743 56.400 -0.001 0.000 0.800 15 E CB 0.183 29.885 29.700 0.003 0.000 0.756 15 E HN 0.355 nan 8.360 nan 0.000 0.449 16 Q N 1.425 121.230 119.800 0.008 0.000 2.337 16 Q HA -0.016 4.324 4.340 0.001 0.000 0.255 16 Q C 0.456 176.461 176.000 0.008 0.000 1.205 16 Q CA 0.244 56.057 55.803 0.017 0.000 0.902 16 Q CB 0.409 29.170 28.738 0.040 0.000 1.433 16 Q HN 0.247 nan 8.270 nan 0.000 0.471 17 T N -1.772 112.783 114.554 0.002 0.000 3.100 17 T HA -0.049 4.302 4.350 0.001 0.000 0.253 17 T C 1.535 176.228 174.700 -0.011 0.000 1.118 17 T CA 0.684 62.779 62.100 -0.008 0.000 1.058 17 T CB 0.124 68.987 68.868 -0.010 0.000 0.953 17 T HN 0.483 nan 8.240 nan 0.000 0.515 18 S N 1.075 116.776 115.700 0.002 0.000 2.453 18 S HA 0.152 4.623 4.470 0.001 0.000 0.231 18 S C 0.715 175.316 174.600 0.003 0.000 1.005 18 S CA -0.333 57.870 58.200 0.004 0.000 0.949 18 S CB -0.712 62.501 63.200 0.021 0.000 0.774 18 S HN 0.305 nan 8.310 nan 0.000 0.510 19 L N 2.614 123.845 121.223 0.013 0.000 2.559 19 L HA 0.190 4.530 4.340 0.001 0.000 0.274 19 L C 1.206 178.045 176.870 -0.053 0.000 1.205 19 L CA 0.776 55.630 54.840 0.022 0.000 0.907 19 L CB 0.114 42.194 42.059 0.034 0.000 1.153 19 L HN 0.234 nan 8.230 nan 0.000 0.490 20 K N 2.968 123.312 120.400 -0.093 0.000 2.387 20 K HA 0.150 4.471 4.320 0.001 0.000 0.197 20 K C -0.491 175.827 176.600 -0.470 0.000 1.127 20 K CA 0.211 56.272 56.287 -0.376 0.000 0.950 20 K CB 0.658 32.753 32.500 -0.675 0.000 1.017 20 K HN 0.393 nan 8.250 nan 0.000 0.519 21 W N 1.758 123.144 121.300 0.143 0.000 2.600 21 W HA 0.486 5.147 4.660 0.001 0.000 0.325 21 W C -0.826 175.744 176.519 0.085 0.000 1.034 21 W CA -0.755 56.679 57.345 0.149 0.000 1.226 21 W CB 0.937 30.602 29.460 0.342 0.000 1.379 21 W HN -0.150 nan 8.180 nan 0.000 0.466 22 I N 3.877 124.540 120.570 0.155 0.000 2.439 22 I HA 0.282 4.452 4.170 0.001 0.000 0.285 22 I C -0.805 175.262 176.117 -0.084 0.000 1.021 22 I CA -0.764 60.573 61.300 0.061 0.000 1.091 22 I CB 1.069 39.054 38.000 -0.026 0.000 1.242 22 I HN 0.067 nan 8.210 nan 0.000 0.439 23 F N 5.895 125.809 119.950 -0.060 0.000 2.394 23 F HA 0.497 5.024 4.527 0.001 0.000 0.340 23 F C 0.257 175.646 175.800 -0.685 0.000 1.105 23 F CA -0.703 57.134 58.000 -0.273 0.000 1.124 23 F CB 1.724 40.561 39.000 -0.272 0.000 1.145 23 F HN 0.150 nan 8.300 nan 0.000 0.505 24 V N 3.185 122.865 119.914 -0.391 0.000 2.540 24 V HA 0.981 5.101 4.120 0.001 0.000 0.302 24 V C -0.584 175.300 176.094 -0.350 0.000 1.035 24 V CA -0.061 61.950 62.300 -0.481 0.000 0.873 24 V CB 1.182 32.851 31.823 -0.258 0.000 0.992 24 V HN 0.855 nan 8.190 nan 0.000 0.428 25 G N 3.195 111.799 108.800 -0.327 0.000 2.692 25 G HA2 0.858 4.818 3.960 0.001 0.000 0.291 25 G HA3 0.858 4.818 3.960 0.001 0.000 0.291 25 G C -0.502 174.444 174.900 0.077 0.000 1.423 25 G CA -0.378 44.721 45.100 -0.001 0.000 0.843 25 G HN 1.662 nan 8.290 nan 0.000 0.486 26 G N 0.104 108.943 108.800 0.065 0.000 2.503 26 G HA2 0.427 4.388 3.960 0.001 0.000 0.305 26 G HA3 0.427 4.388 3.960 0.001 0.000 0.305 26 G C -1.036 173.873 174.900 0.015 0.000 1.575 26 G CA -0.928 44.194 45.100 0.037 0.000 0.890 26 G HN 0.436 nan 8.290 nan 0.000 0.612 27 K N 1.688 122.087 120.400 -0.001 0.000 2.250 27 K HA 0.251 4.572 4.320 0.001 0.000 0.277 27 K C 1.386 177.983 176.600 -0.006 0.000 1.091 27 K CA 0.460 56.742 56.287 -0.009 0.000 1.046 27 K CB 0.119 32.604 32.500 -0.024 0.000 0.982 27 K HN 1.090 nan 8.250 nan 0.000 0.429 28 G N 0.927 109.726 108.800 -0.002 0.000 3.127 28 G HA2 0.024 3.984 3.960 0.001 0.000 0.224 28 G HA3 0.024 3.984 3.960 0.001 0.000 0.224 28 G C 0.902 175.798 174.900 -0.006 0.000 1.025 28 G CA 0.416 45.514 45.100 -0.004 0.000 0.916 28 G HN 0.867 nan 8.290 nan 0.000 0.475 29 G N -1.427 107.367 108.800 -0.010 0.000 2.131 29 G HA2 0.085 4.046 3.960 0.001 0.000 0.201 29 G HA3 0.085 4.046 3.960 0.001 0.000 0.201 29 G C 0.555 175.448 174.900 -0.012 0.000 1.000 29 G CA 0.676 45.769 45.100 -0.010 0.000 0.680 29 G HN 2.390 nan 8.290 nan 0.000 0.514 30 V N -3.473 116.432 119.914 -0.015 0.000 3.017 30 V HA 0.694 4.815 4.120 0.001 0.000 0.354 30 V C 1.435 177.520 176.094 -0.014 0.000 1.389 30 V CA 0.730 63.024 62.300 -0.011 0.000 1.163 30 V CB 0.118 31.936 31.823 -0.009 0.000 1.178 30 V HN 2.107 nan 8.190 nan 0.000 0.547 31 G N 1.604 110.386 108.800 -0.031 0.000 2.249 31 G HA2 -0.343 3.617 3.960 0.001 0.000 0.273 31 G HA3 -0.343 3.617 3.960 0.001 0.000 0.273 31 G C 0.974 175.845 174.900 -0.049 0.000 1.036 31 G CA 0.905 45.973 45.100 -0.053 0.000 0.824 31 G HN 0.631 nan 8.290 nan 0.000 0.504 32 K N -0.349 120.025 120.400 -0.043 0.000 2.057 32 K HA -0.102 4.218 4.320 0.001 0.000 0.207 32 K C 2.412 178.972 176.600 -0.066 0.000 1.049 32 K CA 2.153 58.413 56.287 -0.044 0.000 0.931 32 K CB -0.487 31.992 32.500 -0.034 0.000 0.714 32 K HN 0.401 nan 8.250 nan 0.000 0.440 33 T N 0.640 115.146 114.554 -0.079 0.000 2.708 33 T HA -0.098 4.252 4.350 0.001 0.000 0.266 33 T C 1.832 176.448 174.700 -0.139 0.000 1.037 33 T CA 1.961 64.000 62.100 -0.100 0.000 1.146 33 T CB -0.422 68.388 68.868 -0.096 0.000 0.865 33 T HN 0.361 nan 8.240 nan 0.000 0.435 34 T N 1.779 116.227 114.554 -0.178 0.000 2.699 34 T HA -0.151 4.200 4.350 0.001 0.000 0.268 34 T C 2.232 176.857 174.700 -0.124 0.000 1.036 34 T CA 1.798 63.744 62.100 -0.257 0.000 1.147 34 T CB -0.721 67.887 68.868 -0.433 0.000 0.862 34 T HN 0.402 nan 8.240 nan 0.000 0.446 35 T N 1.648 116.177 114.554 -0.042 0.000 2.746 35 T HA -0.089 4.262 4.350 0.001 0.000 0.267 35 T C 2.434 177.116 174.700 -0.030 0.000 1.039 35 T CA 1.417 63.532 62.100 0.025 0.000 1.142 35 T CB -0.390 68.488 68.868 0.016 0.000 0.866 35 T HN 0.324 nan 8.240 nan 0.000 0.444 36 S N 0.646 116.301 115.700 -0.075 0.000 2.359 36 S HA -0.143 4.327 4.470 0.001 0.000 0.224 36 S C 2.487 177.029 174.600 -0.096 0.000 1.035 36 S CA 1.190 59.329 58.200 -0.101 0.000 1.018 36 S CB -0.678 62.451 63.200 -0.117 0.000 0.876 36 S HN 0.599 nan 8.310 nan 0.000 0.448 37 C N 1.498 120.739 119.300 -0.097 0.000 2.442 37 C HA -0.050 4.410 4.460 0.001 0.000 0.279 37 C C 3.068 178.034 174.990 -0.039 0.000 1.237 37 C CA 0.962 59.932 59.018 -0.081 0.000 1.722 37 C CB -1.539 26.069 27.740 -0.221 0.000 2.056 37 C HN 0.559 nan 8.230 nan 0.000 0.469 38 S N 1.049 116.746 115.700 -0.004 0.000 2.392 38 S HA -0.219 4.251 4.470 0.001 0.000 0.232 38 S C 1.672 176.286 174.600 0.023 0.000 1.041 38 S CA 1.699 59.944 58.200 0.074 0.000 1.026 38 S CB -0.532 62.796 63.200 0.214 0.000 0.845 38 S HN 0.562 nan 8.310 nan 0.000 0.465 39 L N 1.426 122.640 121.223 -0.015 0.000 2.156 39 L HA 0.171 4.512 4.340 0.001 0.000 0.208 39 L C 2.233 179.059 176.870 -0.074 0.000 1.095 39 L CA 1.509 56.322 54.840 -0.045 0.000 0.770 39 L CB -0.889 41.130 42.059 -0.068 0.000 0.914 39 L HN 0.215 nan 8.230 nan 0.000 0.439 40 A N -0.108 122.653 122.820 -0.097 0.000 1.897 40 A HA -0.093 4.227 4.320 0.001 0.000 0.215 40 A C 2.209 179.697 177.584 -0.159 0.000 1.181 40 A CA 1.723 53.673 52.037 -0.146 0.000 0.620 40 A CB -0.740 18.152 19.000 -0.179 0.000 0.821 40 A HN 0.468 nan 8.150 nan 0.000 0.443 41 I N -0.428 120.054 120.570 -0.146 0.000 2.091 41 I HA -0.326 3.844 4.170 0.001 0.000 0.239 41 I C 2.688 178.790 176.117 -0.025 0.000 1.061 41 I CA 1.487 62.700 61.300 -0.145 0.000 1.317 41 I CB -0.498 37.492 38.000 -0.017 0.000 1.031 41 I HN 0.308 nan 8.210 nan 0.000 0.401 42 Q N -0.192 119.608 119.800 0.000 0.000 2.181 42 Q HA -0.238 4.102 4.340 0.001 0.000 0.205 42 Q C 2.145 178.140 176.000 -0.009 0.000 0.980 42 Q CA 1.718 57.528 55.803 0.012 0.000 0.862 42 Q CB -0.397 28.344 28.738 0.005 0.000 0.905 42 Q HN 0.465 nan 8.270 nan 0.000 0.429 43 M N 0.223 119.799 119.600 -0.040 0.000 2.254 43 M HA -0.091 4.389 4.480 0.001 0.000 0.265 43 M C 1.993 178.270 176.300 -0.039 0.000 1.066 43 M CA 1.292 56.563 55.300 -0.048 0.000 1.123 43 M CB -0.112 32.441 32.600 -0.078 0.000 1.388 43 M HN 0.174 nan 8.290 nan 0.000 0.425 44 S N -0.778 114.896 115.700 -0.044 0.000 2.453 44 S HA -0.095 4.376 4.470 0.001 0.000 0.231 44 S C 1.799 176.416 174.600 0.029 0.000 1.005 44 S CA 0.819 59.006 58.200 -0.021 0.000 0.949 44 S CB -0.560 62.609 63.200 -0.051 0.000 0.774 44 S HN 0.548 nan 8.310 nan 0.000 0.510 45 K N 0.214 120.638 120.400 0.039 0.000 2.365 45 K HA 0.189 4.509 4.320 0.001 0.000 0.199 45 K C 1.200 177.816 176.600 0.027 0.000 1.045 45 K CA 0.800 57.117 56.287 0.050 0.000 0.962 45 K CB 0.100 32.634 32.500 0.056 0.000 0.759 45 K HN 0.343 nan 8.250 nan 0.000 0.469 46 V N 0.892 120.812 119.914 0.011 0.000 3.252 46 V HA 0.167 4.288 4.120 0.001 0.000 0.320 46 V C -0.938 175.153 176.094 -0.005 0.000 1.459 46 V CA -0.274 62.028 62.300 0.003 0.000 1.095 46 V CB 0.065 31.888 31.823 -0.000 0.000 0.997 46 V HN 0.084 nan 8.190 nan 0.000 0.469 47 R N -0.415 120.082 120.500 -0.005 0.000 2.836 47 R HA 0.466 4.806 4.340 0.001 0.000 0.269 47 R C 1.195 177.493 176.300 -0.004 0.000 1.010 47 R CA 0.348 56.441 56.100 -0.012 0.000 0.930 47 R CB 1.471 31.757 30.300 -0.024 0.000 1.218 47 R HN 0.191 nan 8.270 nan 0.000 0.473 48 S N -0.427 115.267 115.700 -0.009 0.000 2.345 48 S HA 0.017 4.487 4.470 0.001 0.000 0.219 48 S C 0.680 175.283 174.600 0.004 0.000 1.031 48 S CA 0.711 58.906 58.200 -0.008 0.000 0.984 48 S CB 0.100 63.287 63.200 -0.022 0.000 0.874 48 S HN 0.401 nan 8.310 nan 0.000 0.451 49 S N 0.248 115.958 115.700 0.017 0.000 2.736 49 S HA 0.659 5.130 4.470 0.001 0.000 0.285 49 S C -1.323 173.368 174.600 0.152 0.000 1.163 49 S CA -0.641 57.608 58.200 0.082 0.000 1.025 49 S CB 1.588 64.796 63.200 0.014 0.000 1.030 49 S HN 0.303 nan 8.310 nan 0.000 0.486 50 V N 5.191 125.172 119.914 0.112 0.000 2.555 50 V HA 0.652 4.772 4.120 0.001 0.000 0.302 50 V C -0.682 175.269 176.094 -0.238 0.000 1.038 50 V CA -0.789 61.481 62.300 -0.051 0.000 0.887 50 V CB 1.679 33.432 31.823 -0.117 0.000 0.991 50 V HN 0.741 nan 8.190 nan 0.000 0.434 51 L N 5.664 126.554 121.223 -0.556 0.000 2.341 51 L HA 0.739 5.079 4.340 0.001 0.000 0.278 51 L C -1.084 175.407 176.870 -0.631 0.000 1.005 51 L CA -0.466 53.845 54.840 -0.882 0.000 0.818 51 L CB 1.641 42.709 42.059 -1.652 0.000 1.259 51 L HN 0.620 nan 8.230 nan 0.000 0.418 52 L N 6.787 127.674 121.223 -0.559 0.000 2.324 52 L HA 0.600 4.940 4.340 0.001 0.000 0.274 52 L C -0.984 175.599 176.870 -0.478 0.000 1.012 52 L CA -0.063 54.494 54.840 -0.471 0.000 0.859 52 L CB 0.984 42.823 42.059 -0.367 0.000 1.224 52 L HN 0.703 nan 8.230 nan 0.000 0.429 53 I N 3.301 123.565 120.570 -0.511 0.000 2.460 53 I HA 0.684 4.855 4.170 0.001 0.000 0.298 53 I C -0.733 175.205 176.117 -0.297 0.000 0.989 53 I CA -0.032 61.015 61.300 -0.423 0.000 1.173 53 I CB 1.803 39.510 38.000 -0.489 0.000 1.338 53 I HN 0.669 nan 8.210 nan 0.000 0.456 54 S N 3.293 118.874 115.700 -0.198 0.000 2.538 54 S HA 0.439 4.910 4.470 0.001 0.000 0.288 54 S C 0.253 174.821 174.600 -0.053 0.000 1.108 54 S CA -0.094 58.036 58.200 -0.116 0.000 0.971 54 S CB 1.455 64.590 63.200 -0.109 0.000 1.041 54 S HN 0.776 nan 8.310 nan 0.000 0.483 55 T N -0.072 114.488 114.554 0.010 0.000 3.092 55 T HA 0.232 4.582 4.350 0.001 0.000 0.258 55 T C 0.094 174.839 174.700 0.075 0.000 1.031 55 T CA -0.297 61.852 62.100 0.082 0.000 0.925 55 T CB -0.169 68.812 68.868 0.188 0.000 1.036 55 T HN 0.521 nan 8.240 nan 0.000 0.544 56 D N 3.160 123.580 120.400 0.033 0.000 2.346 56 D HA 0.164 4.804 4.640 0.001 0.000 0.260 56 D C -1.575 174.748 176.300 0.039 0.000 1.252 56 D CA -2.135 51.889 54.000 0.038 0.000 0.895 56 D CB 1.770 42.582 40.800 0.019 0.000 1.097 56 D HN 0.071 nan 8.370 nan 0.000 0.489 57 P HA -0.033 nan 4.420 nan 0.000 0.222 57 P C 0.653 178.070 177.300 0.195 0.000 1.147 57 P CA 0.662 63.835 63.100 0.122 0.000 0.790 57 P CB 0.134 31.901 31.700 0.111 0.000 0.780 58 A N -0.699 122.200 122.820 0.131 0.000 2.247 58 A HA -0.143 4.178 4.320 0.001 0.000 0.205 58 A C 0.383 178.086 177.584 0.200 0.000 1.261 58 A CA 0.152 52.270 52.037 0.135 0.000 0.853 58 A CB -1.782 17.262 19.000 0.074 0.000 0.793 58 A HN 0.328 nan 8.150 nan 0.000 0.487 59 H N -0.151 118.947 119.070 0.046 0.000 2.529 59 H HA -0.195 4.361 4.556 0.001 0.000 0.319 59 H C 1.122 176.488 175.328 0.063 0.000 1.072 59 H CA 0.560 56.647 56.048 0.064 0.000 1.126 59 H CB -1.003 28.796 29.762 0.062 0.000 1.474 59 H HN 0.932 nan 8.280 nan 0.000 0.406 60 N N 0.572 119.331 118.700 0.098 0.000 2.364 60 N HA -0.116 4.624 4.740 0.001 0.000 0.183 60 N C 1.820 177.363 175.510 0.055 0.000 1.022 60 N CA 0.798 53.879 53.050 0.053 0.000 0.883 60 N CB -0.235 38.259 38.487 0.011 0.000 0.965 60 N HN 0.343 nan 8.380 nan 0.000 0.438 61 L N 1.018 122.294 121.223 0.088 0.000 2.095 61 L HA 0.085 4.425 4.340 0.001 0.000 0.204 61 L C 2.342 179.435 176.870 0.373 0.000 1.080 61 L CA 1.066 56.000 54.840 0.157 0.000 0.759 61 L CB -0.889 41.219 42.059 0.082 0.000 0.914 61 L HN 0.072 nan 8.230 nan 0.000 0.439 62 S N -0.252 115.674 115.700 0.376 0.000 2.351 62 S HA -0.211 4.259 4.470 0.001 0.000 0.220 62 S C 1.541 176.249 174.600 0.181 0.000 1.035 62 S CA 1.545 59.928 58.200 0.306 0.000 1.031 62 S CB -0.509 62.829 63.200 0.229 0.000 0.928 62 S HN 0.446 nan 8.310 nan 0.000 0.433 63 D N 1.338 121.812 120.400 0.123 0.000 2.280 63 D HA -0.053 4.587 4.640 0.001 0.000 0.206 63 D C 1.755 178.066 176.300 0.017 0.000 0.988 63 D CA 1.075 55.108 54.000 0.056 0.000 0.886 63 D CB -0.220 40.602 40.800 0.036 0.000 0.914 63 D HN 0.427 nan 8.370 nan 0.000 0.473 64 A N -0.984 121.841 122.820 0.008 0.000 1.943 64 A HA 0.058 4.379 4.320 0.001 0.000 0.213 64 A C 1.577 179.058 177.584 -0.172 0.000 1.181 64 A CA 0.321 52.271 52.037 -0.144 0.000 0.653 64 A CB -0.298 18.535 19.000 -0.279 0.000 0.833 64 A HN 0.148 nan 8.150 nan 0.000 0.451 65 F N -0.824 119.189 119.950 0.104 0.000 2.754 65 F HA 0.323 4.850 4.527 0.001 0.000 0.297 65 F C 2.077 177.913 175.800 0.059 0.000 1.122 65 F CA 0.679 58.754 58.000 0.126 0.000 1.400 65 F CB 0.417 39.581 39.000 0.273 0.000 1.117 65 F HN 0.395 nan 8.300 nan 0.000 0.587 66 G N -0.377 108.525 108.800 0.169 0.000 2.383 66 G HA2 -0.304 3.657 3.960 0.001 0.000 0.229 66 G HA3 -0.304 3.657 3.960 0.001 0.000 0.229 66 G C 0.731 175.631 174.900 0.001 0.000 1.089 66 G CA 0.298 45.441 45.100 0.072 0.000 0.640 66 G HN 0.267 nan 8.290 nan 0.000 0.510 67 T N 2.574 117.095 114.554 -0.055 0.000 2.748 67 T HA 0.494 4.844 4.350 0.001 0.000 0.304 67 T C 0.217 174.674 174.700 -0.405 0.000 1.041 67 T CA 0.172 62.096 62.100 -0.293 0.000 1.033 67 T CB 1.189 69.723 68.868 -0.557 0.000 0.995 67 T HN 0.224 nan 8.240 nan 0.000 0.536 68 K N 1.071 121.220 120.400 -0.419 0.000 2.213 68 K HA 0.478 4.798 4.320 0.001 0.000 0.270 68 K C -1.169 175.181 176.600 -0.418 0.000 1.002 68 K CA -0.290 55.828 56.287 -0.282 0.000 0.868 68 K CB 0.812 33.249 32.500 -0.104 0.000 1.093 68 K HN 0.408 nan 8.250 nan 0.000 0.454 69 F N -0.272 119.729 119.950 0.084 0.000 2.541 69 F HA 0.673 5.201 4.527 0.001 0.000 0.331 69 F C 1.087 176.921 175.800 0.057 0.000 1.057 69 F CA -0.487 57.536 58.000 0.038 0.000 0.975 69 F CB 2.019 41.015 39.000 -0.006 0.000 1.246 69 F HN 0.591 nan 8.300 nan 0.000 0.484 70 G N 0.023 108.968 108.800 0.242 0.000 2.815 70 G HA2 0.319 4.279 3.960 0.001 0.000 0.305 70 G HA3 0.319 4.279 3.960 0.001 0.000 0.305 70 G C -0.687 174.266 174.900 0.090 0.000 1.277 70 G CA -0.857 44.334 45.100 0.152 0.000 0.795 70 G HN 0.606 nan 8.290 nan 0.000 0.528 71 K N -0.371 120.077 120.400 0.079 0.000 2.611 71 K HA 0.131 4.452 4.320 0.001 0.000 0.193 71 K C -0.610 176.022 176.600 0.053 0.000 1.026 71 K CA 0.764 57.086 56.287 0.058 0.000 1.063 71 K CB -0.382 32.156 32.500 0.063 0.000 0.839 71 K HN 0.413 nan 8.250 nan 0.000 0.505 72 D N -0.288 120.147 120.400 0.059 0.000 2.753 72 D HA 0.270 4.911 4.640 0.001 0.000 0.224 72 D C -1.193 175.144 176.300 0.061 0.000 1.213 72 D CA -0.869 53.165 54.000 0.057 0.000 0.833 72 D CB 1.069 41.904 40.800 0.059 0.000 1.607 72 D HN 0.085 nan 8.370 nan 0.000 0.463 73 A N 1.738 124.593 122.820 0.058 0.000 2.522 73 A HA 0.413 4.733 4.320 0.001 0.000 0.256 73 A C 0.046 177.680 177.584 0.083 0.000 1.086 73 A CA -0.025 52.045 52.037 0.055 0.000 0.763 73 A CB -0.231 18.849 19.000 0.132 0.000 1.024 73 A HN 0.430 nan 8.150 nan 0.000 0.502 74 R N 2.764 123.320 120.500 0.093 0.000 2.439 74 R HA 0.259 4.599 4.340 0.001 0.000 0.310 74 R C -0.506 175.866 176.300 0.120 0.000 0.955 74 R CA -0.871 55.310 56.100 0.134 0.000 0.853 74 R CB 1.714 32.142 30.300 0.213 0.000 1.171 74 R HN 0.665 nan 8.270 nan 0.000 0.449 75 K N 1.754 122.208 120.400 0.089 0.000 2.550 75 K HA -0.019 4.301 4.320 0.001 0.000 0.280 75 K C -0.091 176.565 176.600 0.093 0.000 0.987 75 K CA 0.344 56.672 56.287 0.069 0.000 1.048 75 K CB 0.664 33.202 32.500 0.063 0.000 0.879 75 K HN 0.268 nan 8.250 nan 0.000 0.491 76 V N 6.398 126.334 119.914 0.036 0.000 2.432 76 V HA 0.078 4.198 4.120 0.001 0.000 0.271 76 V C -2.006 174.155 176.094 0.112 0.000 1.046 76 V CA -1.801 60.515 62.300 0.027 0.000 0.945 76 V CB 0.981 32.623 31.823 -0.302 0.000 0.992 76 V HN 0.600 nan 8.190 nan 0.000 0.471 77 P HA 0.198 nan 4.420 nan 0.000 0.257 77 P C 0.829 178.196 177.300 0.111 0.000 1.189 77 P CA 1.194 64.340 63.100 0.077 0.000 0.780 77 P CB 0.188 31.914 31.700 0.044 0.000 0.772 78 G N 1.612 110.424 108.800 0.021 0.000 2.227 78 G HA2 -0.140 3.821 3.960 0.001 0.000 0.168 78 G HA3 -0.140 3.821 3.960 0.001 0.000 0.168 78 G C -0.286 174.249 174.900 -0.609 0.000 1.006 78 G CA -0.652 44.297 45.100 -0.252 0.000 0.684 78 G HN 0.398 nan 8.290 nan 0.000 0.489 79 F N -0.215 119.727 119.950 -0.014 0.000 2.613 79 F HA 0.603 5.131 4.527 0.001 0.000 0.310 79 F C 0.781 176.573 175.800 -0.014 0.000 1.085 79 F CA -0.501 57.491 58.000 -0.013 0.000 0.945 79 F CB 1.640 40.623 39.000 -0.028 0.000 1.298 79 F HN -0.045 nan 8.300 nan 0.000 0.455 80 D N 0.744 121.247 120.400 0.171 0.000 2.106 80 D HA -0.128 4.512 4.640 0.001 0.000 0.203 80 D C 1.221 177.575 176.300 0.089 0.000 0.977 80 D CA 1.868 55.924 54.000 0.093 0.000 0.844 80 D CB 0.060 40.897 40.800 0.061 0.000 1.002 80 D HN 0.550 nan 8.370 nan 0.000 0.461 81 N N -0.044 118.713 118.700 0.096 0.000 2.205 81 N HA 0.068 4.809 4.740 0.001 0.000 0.201 81 N C -0.133 175.409 175.510 0.052 0.000 1.128 81 N CA -0.320 52.770 53.050 0.065 0.000 0.867 81 N CB 0.005 38.521 38.487 0.048 0.000 0.996 81 N HN 0.178 nan 8.380 nan 0.000 0.503 82 L N 1.298 122.531 121.223 0.017 0.000 2.260 82 L HA 0.494 4.835 4.340 0.001 0.000 0.289 82 L C -0.565 176.234 176.870 -0.118 0.000 1.057 82 L CA -0.096 54.674 54.840 -0.116 0.000 0.811 82 L CB 0.995 42.862 42.059 -0.320 0.000 1.184 82 L HN -0.032 nan 8.230 nan 0.000 0.429 83 S N 3.491 119.110 115.700 -0.135 0.000 2.621 83 S HA 0.956 5.427 4.470 0.001 0.000 0.302 83 S C -0.667 173.708 174.600 -0.374 0.000 1.093 83 S CA -0.419 57.691 58.200 -0.149 0.000 1.017 83 S CB 1.804 65.038 63.200 0.056 0.000 1.077 83 S HN 0.896 nan 8.310 nan 0.000 0.517 84 A N 2.405 124.964 122.820 -0.434 0.000 2.455 84 A HA 0.815 5.135 4.320 0.001 0.000 0.300 84 A C -0.714 176.550 177.584 -0.533 0.000 1.040 84 A CA -0.849 50.777 52.037 -0.685 0.000 0.697 84 A CB 1.106 19.351 19.000 -1.259 0.000 1.265 84 A HN 0.908 nan 8.150 nan 0.000 0.407 85 M N 0.636 119.985 119.600 -0.417 0.000 2.550 85 M HA 0.830 5.311 4.480 0.001 0.000 0.292 85 M C -1.109 175.073 176.300 -0.196 0.000 1.221 85 M CA -0.350 54.821 55.300 -0.216 0.000 0.873 85 M CB 2.325 34.844 32.600 -0.135 0.000 1.727 85 M HN 0.576 nan 8.290 nan 0.000 0.459 86 E N 2.486 122.625 120.200 -0.101 0.000 2.325 86 E HA 0.467 4.817 4.350 0.001 0.000 0.248 86 E C -1.966 174.565 176.600 -0.114 0.000 0.912 86 E CA -0.519 55.798 56.400 -0.139 0.000 0.782 86 E CB 1.644 31.238 29.700 -0.176 0.000 1.264 86 E HN 0.662 nan 8.360 nan 0.000 0.417 87 I N 2.930 123.465 120.570 -0.058 0.000 2.493 87 I HA 0.351 4.522 4.170 0.001 0.000 0.298 87 I C -0.903 175.244 176.117 0.050 0.000 0.998 87 I CA -0.800 60.509 61.300 0.016 0.000 1.137 87 I CB 1.841 39.880 38.000 0.065 0.000 1.310 87 I HN 0.540 nan 8.210 nan 0.000 0.445 88 D N 8.309 128.751 120.400 0.072 0.000 2.344 88 D HA 0.435 5.075 4.640 0.001 0.000 0.239 88 D C -2.058 174.295 176.300 0.089 0.000 1.064 88 D CA -2.156 51.900 54.000 0.094 0.000 0.829 88 D CB 2.551 43.411 40.800 0.100 0.000 1.129 88 D HN 0.159 nan 8.370 nan 0.000 0.506 89 P HA -0.081 nan 4.420 nan 0.000 0.215 89 P C 0.896 178.183 177.300 -0.021 0.000 1.157 89 P CA 0.822 63.929 63.100 0.011 0.000 0.863 89 P CB 0.335 32.011 31.700 -0.040 0.000 0.787 90 N N -0.688 118.016 118.700 0.007 0.000 2.258 90 N HA -0.137 4.603 4.740 0.001 0.000 0.187 90 N C 1.641 177.156 175.510 0.010 0.000 1.012 90 N CA 1.070 54.123 53.050 0.005 0.000 0.870 90 N CB -0.902 37.601 38.487 0.026 0.000 0.977 90 N HN 0.224 nan 8.380 nan 0.000 0.434 91 L N -0.514 120.725 121.223 0.026 0.000 2.049 91 L HA 0.033 4.373 4.340 0.001 0.000 0.203 91 L C 2.095 178.975 176.870 0.016 0.000 1.074 91 L CA 0.743 55.600 54.840 0.029 0.000 0.749 91 L CB -0.671 41.418 42.059 0.050 0.000 0.907 91 L HN 0.010 nan 8.230 nan 0.000 0.439 92 S N 0.339 116.047 115.700 0.015 0.000 2.440 92 S HA -0.128 4.343 4.470 0.001 0.000 0.240 92 S C 1.917 176.503 174.600 -0.024 0.000 1.014 92 S CA 1.196 59.398 58.200 0.003 0.000 0.980 92 S CB -0.319 62.886 63.200 0.009 0.000 0.775 92 S HN 0.260 nan 8.310 nan 0.000 0.499 93 I N 1.628 122.175 120.570 -0.038 0.000 2.162 93 I HA -0.242 3.928 4.170 0.001 0.000 0.238 93 I C 2.790 178.893 176.117 -0.024 0.000 1.076 93 I CA 1.405 62.676 61.300 -0.049 0.000 1.353 93 I CB -0.538 37.427 38.000 -0.058 0.000 1.063 93 I HN 0.403 nan 8.210 nan 0.000 0.408 94 Q N 1.106 120.900 119.800 -0.011 0.000 2.291 94 Q HA -0.195 4.146 4.340 0.001 0.000 0.205 94 Q C 1.678 177.679 176.000 0.002 0.000 0.970 94 Q CA 1.350 57.153 55.803 -0.001 0.000 0.876 94 Q CB -0.340 28.401 28.738 0.005 0.000 0.935 94 Q HN 0.536 nan 8.270 nan 0.000 0.455 95 E N 1.242 121.444 120.200 0.003 0.000 2.047 95 E HA -0.173 4.178 4.350 0.001 0.000 0.191 95 E C 2.153 178.755 176.600 0.004 0.000 0.987 95 E CA 1.798 58.202 56.400 0.008 0.000 0.799 95 E CB -0.176 29.532 29.700 0.013 0.000 0.752 95 E HN 0.693 nan 8.360 nan 0.000 0.449 96 M N 0.109 119.707 119.600 -0.003 0.000 2.349 96 M HA 0.005 4.485 4.480 0.001 0.000 0.266 96 M C 2.308 178.605 176.300 -0.006 0.000 1.076 96 M CA 1.724 57.020 55.300 -0.006 0.000 1.126 96 M CB -0.455 32.135 32.600 -0.016 0.000 1.392 96 M HN -0.053 nan 8.290 nan 0.000 0.440 97 T N -0.006 114.544 114.554 -0.007 0.000 2.770 97 T HA -0.113 4.237 4.350 0.001 0.000 0.258 97 T C 1.757 176.459 174.700 0.002 0.000 1.039 97 T CA 1.342 63.440 62.100 -0.003 0.000 1.143 97 T CB -0.811 68.055 68.868 -0.003 0.000 0.866 97 T HN 0.747 nan 8.240 nan 0.000 0.428 98 E N 1.269 121.471 120.200 0.003 0.000 2.204 98 E HA -0.287 4.063 4.350 0.001 0.000 0.195 98 E C 2.327 178.930 176.600 0.005 0.000 0.990 98 E CA 1.140 57.543 56.400 0.005 0.000 0.821 98 E CB -0.513 29.190 29.700 0.006 0.000 0.750 98 E HN 0.698 nan 8.360 nan 0.000 0.477 99 Q N 1.056 120.859 119.800 0.005 0.000 2.439 99 Q HA -0.049 4.292 4.340 0.001 0.000 0.211 99 Q C 0.693 176.696 176.000 0.005 0.000 0.978 99 Q CA 0.627 56.433 55.803 0.005 0.000 0.897 99 Q CB -0.004 28.738 28.738 0.006 0.000 0.956 99 Q HN 0.400 nan 8.270 nan 0.000 0.483 110 S N -0.384 115.331 115.700 0.024 0.000 2.497 110 S HA 0.111 4.582 4.470 0.001 0.000 0.221 110 S C 1.408 176.032 174.600 0.040 0.000 1.037 110 S CA 0.482 58.698 58.200 0.026 0.000 0.920 110 S CB 0.480 63.690 63.200 0.017 0.000 0.800 110 S HN 0.908 nan 8.310 nan 0.000 0.505 111 G N 2.880 111.704 108.800 0.040 0.000 2.586 111 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 111 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 111 G C 1.422 176.369 174.900 0.078 0.000 1.216 111 G CA 1.643 46.773 45.100 0.050 0.000 0.786 111 G HN 0.511 nan 8.290 nan 0.000 0.583 112 M N 0.124 119.777 119.600 0.088 0.000 2.088 112 M HA -0.131 4.349 4.480 0.001 0.000 0.256 112 M C 2.627 178.995 176.300 0.113 0.000 1.071 112 M CA 2.276 57.663 55.300 0.144 0.000 1.097 112 M CB -0.487 32.224 32.600 0.185 0.000 1.315 112 M HN 0.379 nan 8.290 nan 0.000 0.406 113 M N 0.017 119.661 119.600 0.072 0.000 2.195 113 M HA -0.300 4.180 4.480 0.001 0.000 0.260 113 M C 1.969 178.293 176.300 0.040 0.000 1.066 113 M CA 1.824 57.145 55.300 0.036 0.000 1.089 113 M CB -0.246 32.366 32.600 0.019 0.000 1.377 113 M HN 0.345 nan 8.290 nan 0.000 0.411 114 Q N 0.447 120.291 119.800 0.074 0.000 2.046 114 Q HA -0.184 4.156 4.340 0.001 0.000 0.200 114 Q C 1.304 177.426 176.000 0.203 0.000 0.975 114 Q CA 2.054 57.924 55.803 0.112 0.000 0.836 114 Q CB -0.083 28.719 28.738 0.106 0.000 0.896 114 Q HN 0.619 nan 8.270 nan 0.000 0.428 115 D N 0.440 120.972 120.400 0.219 0.000 2.309 115 D HA -0.134 4.506 4.640 0.001 0.000 0.212 115 D C 1.487 177.794 176.300 0.012 0.000 0.968 115 D CA 0.698 54.911 54.000 0.356 0.000 0.882 115 D CB 0.048 41.020 40.800 0.287 0.000 0.918 115 D HN 0.174 nan 8.370 nan 0.000 0.503 116 L N -0.122 121.071 121.223 -0.051 0.000 2.249 116 L HA 0.101 4.442 4.340 0.001 0.000 0.207 116 L C 2.139 178.870 176.870 -0.233 0.000 1.090 116 L CA 0.425 55.153 54.840 -0.187 0.000 0.802 116 L CB -0.077 41.927 42.059 -0.093 0.000 0.947 116 L HN 0.025 nan 8.230 nan 0.000 0.453 117 A N 0.355 123.129 122.820 -0.076 0.000 2.019 117 A HA -0.245 4.075 4.320 0.001 0.000 0.219 117 A C 1.892 179.476 177.584 0.001 0.000 1.164 117 A CA 1.778 53.805 52.037 -0.018 0.000 0.644 117 A CB -0.640 18.394 19.000 0.057 0.000 0.805 117 A HN 0.613 nan 8.150 nan 0.000 0.449 118 F N -0.051 119.898 119.950 -0.000 0.000 2.446 118 F HA 0.061 4.589 4.527 0.001 0.000 0.292 118 F C 2.112 177.910 175.800 -0.003 0.000 1.096 118 F CA 1.330 59.331 58.000 0.001 0.000 1.438 118 F CB -1.121 37.882 39.000 0.005 0.000 1.107 118 F HN 0.096 nan 8.300 nan 0.000 0.546 119 T N -0.099 113.799 114.554 -1.095 0.000 2.812 119 T HA 0.095 4.445 4.350 0.001 0.000 0.264 119 T C 0.922 175.450 174.700 -0.287 0.000 1.042 119 T CA 0.727 62.446 62.100 -0.635 0.000 1.140 119 T CB -0.357 68.089 68.868 -0.705 0.000 0.870 119 T HN 0.106 nan 8.240 nan 0.000 0.445 120 I N 4.074 124.483 120.570 -0.269 0.000 2.337 120 I HA 0.337 4.507 4.170 0.001 0.000 0.285 120 I C -2.662 173.398 176.117 -0.096 0.000 1.041 120 I CA -3.328 57.881 61.300 -0.151 0.000 1.199 120 I CB 0.992 38.907 38.000 -0.142 0.000 1.370 120 I HN 0.051 nan 8.210 nan 0.000 0.470 121 P HA 0.200 nan 4.420 nan 0.000 0.276 121 P C 0.652 177.936 177.300 -0.026 0.000 1.264 121 P CA 0.285 63.372 63.100 -0.022 0.000 0.769 121 P CB 1.010 32.706 31.700 -0.007 0.000 0.840 122 G N 3.641 112.430 108.800 -0.019 0.000 2.165 122 G HA2 -0.249 3.712 3.960 0.001 0.000 0.226 122 G HA3 -0.249 3.712 3.960 0.001 0.000 0.226 122 G C 0.458 175.335 174.900 -0.039 0.000 1.035 122 G CA 0.037 45.124 45.100 -0.022 0.000 0.744 122 G HN 0.418 nan 8.290 nan 0.000 0.501 123 I N 0.448 120.990 120.570 -0.047 0.000 2.500 123 I HA 0.104 4.275 4.170 0.001 0.000 0.252 123 I C 2.194 178.269 176.117 -0.070 0.000 1.142 123 I CA 1.547 62.816 61.300 -0.051 0.000 1.451 123 I CB -0.507 37.459 38.000 -0.055 0.000 1.093 123 I HN 0.222 nan 8.210 nan 0.000 0.430 124 D N 1.232 121.589 120.400 -0.072 0.000 2.117 124 D HA -0.235 4.405 4.640 0.001 0.000 0.198 124 D C 1.969 178.169 176.300 -0.168 0.000 0.982 124 D CA 1.240 55.184 54.000 -0.092 0.000 0.828 124 D CB -0.704 40.059 40.800 -0.062 0.000 0.967 124 D HN 0.543 nan 8.370 nan 0.000 0.464 125 E N 0.276 120.362 120.200 -0.191 0.000 2.150 125 E HA -0.115 4.236 4.350 0.001 0.000 0.193 125 E C 1.867 178.133 176.600 -0.557 0.000 0.985 125 E CA 0.914 57.091 56.400 -0.371 0.000 0.814 125 E CB -0.048 29.516 29.700 -0.228 0.000 0.752 125 E HN 0.336 nan 8.360 nan 0.000 0.466 126 A N 0.431 123.108 122.820 -0.238 0.000 1.975 126 A HA 0.027 4.347 4.320 0.001 0.000 0.215 126 A C 2.053 179.535 177.584 -0.170 0.000 1.170 126 A CA 0.217 52.199 52.037 -0.092 0.000 0.656 126 A CB -0.270 18.779 19.000 0.083 0.000 0.821 126 A HN 0.236 nan 8.150 nan 0.000 0.449 127 L N -0.560 120.569 121.223 -0.155 0.000 2.141 127 L HA -0.166 4.175 4.340 0.001 0.000 0.209 127 L C 3.046 179.799 176.870 -0.195 0.000 1.094 127 L CA 0.880 55.637 54.840 -0.138 0.000 0.763 127 L CB -0.438 41.567 42.059 -0.091 0.000 0.908 127 L HN 0.449 nan 8.230 nan 0.000 0.437 128 A N 0.283 122.948 122.820 -0.259 0.000 1.841 128 A HA -0.239 4.081 4.320 0.001 0.000 0.216 128 A C 1.970 179.423 177.584 -0.219 0.000 1.199 128 A CA 1.664 53.552 52.037 -0.248 0.000 0.621 128 A CB -0.973 17.816 19.000 -0.351 0.000 0.835 128 A HN 0.285 nan 8.150 nan 0.000 0.445 129 F N 0.409 120.171 119.950 -0.312 0.000 2.184 129 F HA -0.201 4.326 4.527 0.001 0.000 0.301 129 F C 2.804 178.046 175.800 -0.930 0.000 1.076 129 F CA 0.491 58.130 58.000 -0.602 0.000 1.295 129 F CB -1.194 37.193 39.000 -1.023 0.000 1.026 129 F HN 0.283 nan 8.300 nan 0.000 0.494 130 A N 0.331 122.687 122.820 -0.773 0.000 1.902 130 A HA -0.230 4.090 4.320 0.001 0.000 0.217 130 A C 2.224 179.678 177.584 -0.217 0.000 1.181 130 A CA 1.830 53.484 52.037 -0.638 0.000 0.623 130 A CB -0.837 18.004 19.000 -0.266 0.000 0.818 130 A HN 0.553 nan 8.150 nan 0.000 0.443 131 E N -0.623 119.506 120.200 -0.120 0.000 2.112 131 E HA -0.107 4.243 4.350 0.001 0.000 0.190 131 E C 1.677 178.310 176.600 0.056 0.000 0.979 131 E CA 0.976 57.367 56.400 -0.014 0.000 0.814 131 E CB -0.465 29.229 29.700 -0.009 0.000 0.762 131 E HN 0.374 nan 8.360 nan 0.000 0.460 132 I N 1.349 121.976 120.570 0.095 0.000 2.145 132 I HA -0.281 3.890 4.170 0.001 0.000 0.244 132 I C 2.466 178.737 176.117 0.257 0.000 1.075 132 I CA 1.121 62.546 61.300 0.209 0.000 1.332 132 I CB -0.524 37.698 38.000 0.370 0.000 1.033 132 I HN 0.227 nan 8.210 nan 0.000 0.410 133 L N 1.028 122.413 121.223 0.271 0.000 2.017 133 L HA -0.235 4.105 4.340 0.001 0.000 0.208 133 L C 2.598 179.623 176.870 0.259 0.000 1.073 133 L CA 2.107 57.154 54.840 0.346 0.000 0.745 133 L CB -0.831 41.416 42.059 0.313 0.000 0.894 133 L HN 0.388 nan 8.230 nan 0.000 0.432 134 K N -1.165 119.332 120.400 0.163 0.000 2.103 134 K HA -0.244 4.076 4.320 0.001 0.000 0.207 134 K C 1.893 178.582 176.600 0.147 0.000 1.048 134 K CA 1.897 58.269 56.287 0.142 0.000 0.930 134 K CB -0.530 32.024 32.500 0.089 0.000 0.716 134 K HN 0.503 nan 8.250 nan 0.000 0.444 135 Q N 0.641 120.527 119.800 0.143 0.000 1.993 135 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 135 Q C 2.260 178.365 176.000 0.176 0.000 0.984 135 Q CA 1.841 57.726 55.803 0.136 0.000 0.837 135 Q CB -0.294 28.515 28.738 0.120 0.000 0.902 135 Q HN 0.277 nan 8.270 nan 0.000 0.423 136 I N 1.216 121.917 120.570 0.218 0.000 2.145 136 I HA -0.352 3.818 4.170 0.001 0.000 0.244 136 I C 2.233 178.528 176.117 0.296 0.000 1.075 136 I CA 1.516 62.972 61.300 0.261 0.000 1.332 136 I CB -0.296 37.879 38.000 0.291 0.000 1.033 136 I HN 0.099 nan 8.210 nan 0.000 0.410 137 K N 0.251 120.835 120.400 0.306 0.000 2.103 137 K HA -0.167 4.153 4.320 0.001 0.000 0.207 137 K C 2.332 179.031 176.600 0.164 0.000 1.048 137 K CA 1.879 58.329 56.287 0.272 0.000 0.930 137 K CB -0.661 32.006 32.500 0.278 0.000 0.716 137 K HN 0.543 nan 8.250 nan 0.000 0.444 138 S N 0.771 116.553 115.700 0.136 0.000 2.402 138 S HA -0.086 4.385 4.470 0.001 0.000 0.229 138 S C 1.982 176.605 174.600 0.038 0.000 1.021 138 S CA 0.810 59.057 58.200 0.078 0.000 0.974 138 S CB -0.257 62.985 63.200 0.071 0.000 0.800 138 S HN 0.219 nan 8.310 nan 0.000 0.484 139 M N 0.883 120.520 119.600 0.062 0.000 2.619 139 M HA 0.173 4.653 4.480 0.001 0.000 0.251 139 M C -0.131 176.030 176.300 -0.231 0.000 1.106 139 M CA 0.424 55.693 55.300 -0.051 0.000 1.086 139 M CB -0.700 31.961 32.600 0.102 0.000 1.465 139 M HN 0.242 nan 8.290 nan 0.000 0.506 140 E N 0.936 121.094 120.200 -0.069 0.000 2.332 140 E HA -0.203 4.148 4.350 0.001 0.000 0.162 140 E C -1.006 175.461 176.600 -0.221 0.000 1.637 140 E CA 0.127 56.468 56.400 -0.098 0.000 0.654 140 E CB -1.327 28.310 29.700 -0.105 0.000 1.072 140 E HN 0.311 nan 8.360 nan 0.000 0.336 141 F N 0.332 120.230 119.950 -0.086 0.000 2.379 141 F HA 0.114 4.641 4.527 0.001 0.000 0.332 141 F C 1.739 177.451 175.800 -0.148 0.000 1.096 141 F CA -0.466 57.465 58.000 -0.114 0.000 1.105 141 F CB 0.900 39.817 39.000 -0.137 0.000 1.189 141 F HN 0.072 nan 8.300 nan 0.000 0.515 142 D N 0.755 121.178 120.400 0.038 0.000 2.117 142 D HA -0.167 4.473 4.640 0.001 0.000 0.197 142 D C -0.251 175.992 176.300 -0.094 0.000 0.987 142 D CA 1.190 55.164 54.000 -0.042 0.000 0.829 142 D CB 0.257 41.037 40.800 -0.033 0.000 0.961 142 D HN 0.338 nan 8.370 nan 0.000 0.460 143 C N 0.079 119.332 119.300 -0.080 0.000 2.701 143 C HA 0.639 5.100 4.460 0.001 0.000 0.336 143 C C -1.173 173.693 174.990 -0.205 0.000 1.123 143 C CA -0.855 58.066 59.018 -0.160 0.000 1.326 143 C CB 0.787 28.454 27.740 -0.122 0.000 1.833 143 C HN 0.025 nan 8.230 nan 0.000 0.473 144 V N 7.310 127.056 119.914 -0.280 0.000 2.540 144 V HA 0.756 4.876 4.120 0.001 0.000 0.302 144 V C -1.110 174.762 176.094 -0.371 0.000 1.035 144 V CA -0.389 61.679 62.300 -0.385 0.000 0.873 144 V CB 1.548 33.111 31.823 -0.434 0.000 0.992 144 V HN 0.761 nan 8.190 nan 0.000 0.428 145 I N 7.523 127.828 120.570 -0.442 0.000 2.312 145 I HA 0.467 4.638 4.170 0.001 0.000 0.290 145 I C -0.318 175.493 176.117 -0.510 0.000 1.008 145 I CA -0.082 60.997 61.300 -0.369 0.000 1.226 145 I CB 1.036 38.870 38.000 -0.277 0.000 1.371 145 I HN 0.516 nan 8.210 nan 0.000 0.468 146 F N 4.336 123.978 119.950 -0.513 0.000 2.411 146 F HA 0.256 4.784 4.527 0.001 0.000 0.350 146 F C 0.594 176.196 175.800 -0.331 0.000 1.114 146 F CA -0.539 57.148 58.000 -0.523 0.000 1.135 146 F CB 0.793 39.262 39.000 -0.885 0.000 1.120 146 F HN 0.403 nan 8.300 nan 0.000 0.495 147 D N 3.011 123.353 120.400 -0.097 0.000 2.443 147 D HA 0.180 4.821 4.640 0.001 0.000 0.221 147 D C -0.023 176.268 176.300 -0.015 0.000 1.097 147 D CA -0.376 53.577 54.000 -0.077 0.000 0.865 147 D CB 0.627 41.361 40.800 -0.108 0.000 1.034 147 D HN 0.535 nan 8.370 nan 0.000 0.511 148 T N 0.762 115.328 114.554 0.019 0.000 2.813 148 T HA 0.537 4.887 4.350 0.001 0.000 0.297 148 T C 0.754 175.485 174.700 0.052 0.000 1.036 148 T CA -0.888 61.249 62.100 0.062 0.000 1.044 148 T CB 1.255 70.188 68.868 0.107 0.000 0.993 148 T HN 0.390 nan 8.240 nan 0.000 0.535 149 A N 2.133 125.000 122.820 0.078 0.000 2.406 149 A HA 0.485 4.806 4.320 0.001 0.000 0.243 149 A C -1.376 176.238 177.584 0.050 0.000 1.082 149 A CA -1.412 50.667 52.037 0.070 0.000 0.786 149 A CB -0.367 18.692 19.000 0.099 0.000 1.029 149 A HN 0.746 nan 8.150 nan 0.000 0.495 150 P HA 0.124 nan 4.420 nan 0.000 0.251 150 P C 0.032 177.339 177.300 0.012 0.000 1.223 150 P CA 0.890 64.001 63.100 0.019 0.000 0.796 150 P CB 0.222 31.930 31.700 0.012 0.000 1.068 151 T N -4.941 109.621 114.554 0.014 0.000 2.883 151 T HA 0.656 5.006 4.350 0.001 0.000 0.301 151 T C 0.361 175.043 174.700 -0.030 0.000 1.158 151 T CA -0.206 61.889 62.100 -0.009 0.000 1.007 151 T CB 1.921 70.785 68.868 -0.006 0.000 1.186 151 T HN 0.215 nan 8.240 nan 0.000 0.499 152 G N 1.156 109.898 108.800 -0.096 0.000 2.512 152 G HA2 -0.158 3.802 3.960 0.001 0.000 0.254 152 G HA3 -0.158 3.802 3.960 0.001 0.000 0.254 152 G C -0.604 174.145 174.900 -0.251 0.000 1.199 152 G CA -0.285 44.673 45.100 -0.236 0.000 0.941 152 G HN 1.200 nan 8.290 nan 0.000 0.569 153 H N 2.127 121.227 119.070 0.050 0.000 3.004 153 H HA 0.335 4.892 4.556 0.001 0.000 0.267 153 H C 1.878 177.239 175.328 0.056 0.000 1.165 153 H CA 0.741 56.815 56.048 0.043 0.000 1.450 153 H CB 0.281 30.083 29.762 0.067 0.000 1.488 153 H HN 0.776 nan 8.280 nan 0.000 0.478 154 T N -0.024 114.589 114.554 0.099 0.000 3.098 154 T HA -0.062 4.289 4.350 0.001 0.000 0.266 154 T C 1.217 175.976 174.700 0.099 0.000 1.145 154 T CA 0.380 62.536 62.100 0.093 0.000 1.092 154 T CB 0.024 68.935 68.868 0.072 0.000 0.908 154 T HN 0.142 nan 8.240 nan 0.000 0.526 155 L N 0.433 121.702 121.223 0.076 0.000 2.910 155 L HA 0.454 4.794 4.340 0.001 0.000 0.252 155 L C 1.852 178.784 176.870 0.104 0.000 1.195 155 L CA -0.187 54.669 54.840 0.026 0.000 1.003 155 L CB 0.078 42.067 42.059 -0.117 0.000 1.328 155 L HN 0.084 nan 8.230 nan 0.000 0.540 156 R N -0.785 119.817 120.500 0.170 0.000 2.117 156 R HA -0.220 4.120 4.340 0.001 0.000 0.243 156 R C 1.933 178.310 176.300 0.129 0.000 1.143 156 R CA 1.738 57.978 56.100 0.233 0.000 0.968 156 R CB -1.028 29.532 30.300 0.435 0.000 0.863 156 R HN 0.191 nan 8.270 nan 0.000 0.444 157 F N 1.169 120.949 119.950 -0.283 0.000 2.102 157 F HA -0.050 4.478 4.527 0.001 0.000 0.298 157 F C 1.776 177.437 175.800 -0.232 0.000 1.105 157 F CA 1.437 59.103 58.000 -0.556 0.000 1.239 157 F CB -0.077 38.500 39.000 -0.705 0.000 0.991 157 F HN -0.115 nan 8.300 nan 0.000 0.474 158 L N -0.091 120.980 121.223 -0.254 0.000 2.362 158 L HA -0.180 4.160 4.340 0.001 0.000 0.219 158 L C 1.456 178.158 176.870 -0.279 0.000 1.134 158 L CA 1.049 55.586 54.840 -0.505 0.000 0.807 158 L CB -0.671 41.023 42.059 -0.608 0.000 0.927 158 L HN 0.174 nan 8.230 nan 0.000 0.447 159 N N -0.271 118.328 118.700 -0.168 0.000 2.280 159 N HA -0.091 4.649 4.740 0.001 0.000 0.192 159 N C 1.567 176.974 175.510 -0.171 0.000 1.109 159 N CA 0.008 52.891 53.050 -0.280 0.000 0.855 159 N CB 0.070 38.455 38.487 -0.172 0.000 0.974 159 N HN 0.335 nan 8.380 nan 0.000 0.482 160 F N 0.393 120.267 119.950 -0.127 0.000 2.216 160 F HA 0.259 4.786 4.527 0.001 0.000 0.300 160 F C -1.160 174.576 175.800 -0.107 0.000 1.085 160 F CA 0.229 58.178 58.000 -0.084 0.000 1.326 160 F CB -1.622 37.334 39.000 -0.073 0.000 1.027 160 F HN -0.028 nan 8.300 nan 0.000 0.497 161 P HA -0.093 nan 4.420 nan 0.000 0.216 161 P C 1.679 178.796 177.300 -0.305 0.000 1.153 161 P CA 2.382 65.114 63.100 -0.614 0.000 0.848 161 P CB -0.222 31.077 31.700 -0.668 0.000 0.787 162 T N -0.369 114.006 114.554 -0.299 0.000 2.652 162 T HA -0.130 4.220 4.350 0.001 0.000 0.267 162 T C 1.860 176.467 174.700 -0.155 0.000 1.039 162 T CA 1.530 63.492 62.100 -0.231 0.000 1.153 162 T CB -1.178 67.516 68.868 -0.289 0.000 0.863 162 T HN -0.122 nan 8.240 nan 0.000 0.428 163 V N 1.506 121.350 119.914 -0.117 0.000 2.332 163 V HA -0.135 3.986 4.120 0.001 0.000 0.248 163 V C 2.505 178.565 176.094 -0.057 0.000 1.055 163 V CA 1.465 63.724 62.300 -0.069 0.000 1.038 163 V CB -0.729 31.081 31.823 -0.022 0.000 0.651 163 V HN 0.436 nan 8.190 nan 0.000 0.450 164 L N -0.251 120.951 121.223 -0.034 0.000 2.017 164 L HA -0.217 4.123 4.340 0.001 0.000 0.208 164 L C 2.611 179.441 176.870 -0.067 0.000 1.073 164 L CA 2.150 56.973 54.840 -0.028 0.000 0.745 164 L CB -0.664 41.408 42.059 0.020 0.000 0.894 164 L HN 0.410 nan 8.230 nan 0.000 0.432 165 E N 0.543 120.687 120.200 -0.092 0.000 2.160 165 E HA -0.247 4.103 4.350 0.001 0.000 0.195 165 E C 2.117 178.664 176.600 -0.088 0.000 0.991 165 E CA 1.222 57.564 56.400 -0.096 0.000 0.810 165 E CB 0.174 29.806 29.700 -0.112 0.000 0.742 165 E HN 0.384 nan 8.360 nan 0.000 0.466 166 K N 0.000 120.346 120.400 -0.091 0.000 2.002 166 K HA -0.118 4.203 4.320 0.001 0.000 0.209 166 K C 2.242 178.787 176.600 -0.092 0.000 1.048 166 K CA 1.093 57.327 56.287 -0.088 0.000 0.930 166 K CB -0.216 32.231 32.500 -0.090 0.000 0.714 166 K HN 0.128 nan 8.250 nan 0.000 0.438 167 A N 1.558 124.321 122.820 -0.094 0.000 1.948 167 A HA -0.160 4.160 4.320 0.001 0.000 0.220 167 A C 2.080 179.600 177.584 -0.106 0.000 1.177 167 A CA 1.374 53.349 52.037 -0.103 0.000 0.636 167 A CB -0.668 18.277 19.000 -0.090 0.000 0.815 167 A HN 0.196 nan 8.150 nan 0.000 0.449 168 L N -1.105 120.061 121.223 -0.095 0.000 2.291 168 L HA -0.070 4.270 4.340 0.001 0.000 0.214 168 L C 2.673 179.489 176.870 -0.089 0.000 1.120 168 L CA 0.819 55.599 54.840 -0.099 0.000 0.799 168 L CB -0.602 41.400 42.059 -0.095 0.000 0.925 168 L HN 0.522 nan 8.230 nan 0.000 0.446 169 G N -0.660 108.093 108.800 -0.079 0.000 2.421 169 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 169 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 169 G C 1.743 176.600 174.900 -0.071 0.000 1.143 169 G CA 0.107 45.170 45.100 -0.062 0.000 0.784 169 G HN 0.032 nan 8.290 nan 0.000 0.541 170 K N 0.173 120.513 120.400 -0.099 0.000 2.228 170 K HA 0.224 4.545 4.320 0.001 0.000 0.202 170 K C 2.330 178.835 176.600 -0.158 0.000 1.051 170 K CA 0.340 56.554 56.287 -0.123 0.000 0.960 170 K CB -0.200 32.213 32.500 -0.145 0.000 0.743 170 K HN 0.343 nan 8.250 nan 0.000 0.458 171 L N -0.854 120.273 121.223 -0.159 0.000 2.307 171 L HA 0.031 4.372 4.340 0.001 0.000 0.211 171 L C 2.255 179.054 176.870 -0.119 0.000 1.099 171 L CA 0.710 55.429 54.840 -0.201 0.000 0.816 171 L CB -0.391 41.559 42.059 -0.182 0.000 0.952 171 L HN 0.173 nan 8.230 nan 0.000 0.455 172 G N 0.077 108.847 108.800 -0.050 0.000 2.422 172 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 172 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 172 G C 1.521 176.486 174.900 0.108 0.000 1.146 172 G CA 0.751 45.901 45.100 0.082 0.000 0.769 172 G HN 0.474 nan 8.290 nan 0.000 0.547 173 G N -0.138 108.671 108.800 0.015 0.000 2.650 173 G HA2 0.209 4.170 3.960 0.001 0.000 0.214 173 G HA3 0.209 4.170 3.960 0.001 0.000 0.214 173 G C 0.690 175.585 174.900 -0.009 0.000 1.136 173 G CA -0.353 44.750 45.100 0.004 0.000 0.789 173 G HN 0.363 nan 8.290 nan 0.000 0.536 174 L N 2.194 123.380 121.223 -0.062 0.000 2.380 174 L HA 0.242 4.582 4.340 0.001 0.000 0.273 174 L C 1.393 178.308 176.870 0.074 0.000 1.138 174 L CA -0.576 54.210 54.840 -0.089 0.000 0.832 174 L CB 1.222 43.000 42.059 -0.469 0.000 1.124 174 L HN 0.251 nan 8.230 nan 0.000 0.454 175 S N 2.001 117.801 115.700 0.167 0.000 2.618 175 S HA 0.060 4.531 4.470 0.001 0.000 0.254 175 S C 0.796 175.542 174.600 0.244 0.000 1.284 175 S CA -0.218 58.090 58.200 0.181 0.000 0.975 175 S CB 0.829 64.124 63.200 0.157 0.000 1.022 175 S HN 0.659 nan 8.310 nan 0.000 0.571 176 S N 0.335 116.140 115.700 0.175 0.000 2.459 176 S HA 0.073 4.543 4.470 0.001 0.000 0.231 176 S C 1.396 176.087 174.600 0.151 0.000 1.353 176 S CA 0.995 59.286 58.200 0.152 0.000 0.988 176 S CB -0.717 62.535 63.200 0.087 0.000 0.860 176 S HN 1.337 nan 8.310 nan 0.000 0.494 177 R N -1.625 118.898 120.500 0.038 0.000 4.052 177 R HA -0.238 4.102 4.340 0.001 0.000 0.436 177 R C 0.713 176.885 176.300 -0.214 0.000 0.976 177 R CA 2.423 58.464 56.100 -0.098 0.000 1.625 177 R CB -2.514 27.683 30.300 -0.170 0.000 2.267 177 R HN 0.474 nan 8.270 nan 0.000 0.525 178 F N 1.264 121.222 119.950 0.014 0.000 2.693 178 F HA 0.389 4.916 4.527 0.000 0.000 0.303 178 F C 2.535 178.335 175.800 0.001 0.000 1.097 178 F CA 0.303 58.307 58.000 0.007 0.000 1.330 178 F CB 0.594 39.598 39.000 0.006 0.000 1.067 178 F HN 0.300 nan 8.300 nan 0.000 0.565 179 G N 1.804 110.684 108.800 0.132 0.000 2.513 179 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 179 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 179 G C -0.582 174.351 174.900 0.054 0.000 1.160 179 G CA 0.925 46.072 45.100 0.078 0.000 0.767 179 G HN 0.224 nan 8.290 nan 0.000 0.571 180 P HA -0.184 nan 4.420 nan 0.000 0.215 180 P C 2.209 179.533 177.300 0.040 0.000 1.163 180 P CA 2.104 65.219 63.100 0.025 0.000 0.894 180 P CB -0.246 31.456 31.700 0.003 0.000 0.791 181 M N -2.607 117.038 119.600 0.075 0.000 2.288 181 M HA -0.020 4.461 4.480 0.001 0.000 0.266 181 M C 1.916 178.245 176.300 0.049 0.000 1.072 181 M CA 1.836 57.181 55.300 0.075 0.000 1.132 181 M CB -0.948 31.729 32.600 0.128 0.000 1.386 181 M HN -0.212 nan 8.290 nan 0.000 0.432 182 I N 1.386 121.989 120.570 0.055 0.000 2.179 182 I HA -0.280 3.891 4.170 0.001 0.000 0.242 182 I C 2.161 178.273 176.117 -0.008 0.000 1.088 182 I CA 1.424 62.727 61.300 0.005 0.000 1.357 182 I CB -0.930 37.066 38.000 -0.006 0.000 1.051 182 I HN 0.513 nan 8.210 nan 0.000 0.409 183 N N 0.234 118.938 118.700 0.005 0.000 2.309 183 N HA -0.187 4.554 4.740 0.001 0.000 0.182 183 N C 1.900 177.410 175.510 0.001 0.000 1.018 183 N CA 0.914 53.964 53.050 0.000 0.000 0.876 183 N CB -0.027 38.464 38.487 0.007 0.000 0.972 183 N HN 0.375 nan 8.380 nan 0.000 0.434 184 Q N 0.875 120.679 119.800 0.007 0.000 2.083 184 Q HA 0.075 4.416 4.340 0.001 0.000 0.198 184 Q C 2.005 178.004 176.000 -0.001 0.000 0.969 184 Q CA 0.860 56.666 55.803 0.006 0.000 0.838 184 Q CB -0.059 28.686 28.738 0.012 0.000 0.900 184 Q HN 0.399 nan 8.270 nan 0.000 0.436 185 M N -1.085 118.512 119.600 -0.005 0.000 2.132 185 M HA -0.106 4.374 4.480 0.001 0.000 0.263 185 M C 2.047 178.338 176.300 -0.015 0.000 1.065 185 M CA 1.553 56.844 55.300 -0.014 0.000 1.122 185 M CB -0.594 31.993 32.600 -0.022 0.000 1.365 185 M HN 0.260 nan 8.290 nan 0.000 0.411 186 G N -0.011 108.778 108.800 -0.018 0.000 2.450 186 G HA2 -0.256 3.704 3.960 0.001 0.000 0.220 186 G HA3 -0.256 3.704 3.960 0.001 0.000 0.220 186 G C 1.625 176.520 174.900 -0.008 0.000 1.130 186 G CA 1.447 46.536 45.100 -0.019 0.000 0.760 186 G HN 0.576 nan 8.290 nan 0.000 0.557 187 S N 0.772 116.470 115.700 -0.004 0.000 2.395 187 S HA -0.030 4.440 4.470 0.001 0.000 0.225 187 S C 2.389 176.991 174.600 0.003 0.000 1.027 187 S CA 0.901 59.101 58.200 0.001 0.000 0.965 187 S CB -0.377 62.824 63.200 0.003 0.000 0.812 187 S HN 0.686 nan 8.310 nan 0.000 0.482 188 I N -1.357 119.212 120.570 -0.002 0.000 2.830 188 I HA 0.025 4.196 4.170 0.001 0.000 0.263 188 I C 2.052 178.168 176.117 -0.002 0.000 1.230 188 I CA 1.089 62.387 61.300 -0.004 0.000 1.480 188 I CB -0.234 37.758 38.000 -0.014 0.000 1.095 188 I HN 0.255 nan 8.210 nan 0.000 0.455 189 M N 0.742 120.343 119.600 0.002 0.000 2.556 189 M HA 0.413 4.894 4.480 0.001 0.000 0.259 189 M C 1.085 177.399 176.300 0.022 0.000 1.175 189 M CA 0.994 56.301 55.300 0.013 0.000 1.202 189 M CB 0.260 32.870 32.600 0.016 0.000 1.298 189 M HN 0.441 nan 8.290 nan 0.000 0.492 197 D N 0.447 120.851 120.400 0.007 0.000 4.199 197 D HA -0.206 4.435 4.640 0.001 0.000 0.291 197 D C -0.200 176.113 176.300 0.022 0.000 2.213 197 D CA 0.991 55.000 54.000 0.014 0.000 1.174 197 D CB -0.448 40.364 40.800 0.020 0.000 1.012 197 D HN 0.671 nan 8.370 nan 0.000 1.213 198 L N -3.141 118.107 121.223 0.042 0.000 1.437 198 L HA -0.287 4.053 4.340 0.001 0.000 0.353 198 L C 1.095 178.028 176.870 0.104 0.000 1.016 198 L CA 0.398 55.284 54.840 0.077 0.000 1.221 198 L CB -1.242 40.861 42.059 0.073 0.000 0.476 198 L HN 0.625 nan 8.230 nan 0.000 0.219 199 F N 0.309 120.264 119.950 0.008 0.000 2.512 199 F HA 0.180 4.707 4.527 0.000 0.000 0.296 199 F C 1.857 177.657 175.800 0.001 0.000 1.110 199 F CA 1.430 59.433 58.000 0.005 0.000 1.446 199 F CB 0.124 39.125 39.000 0.003 0.000 1.092 199 F HN 0.495 nan 8.300 nan 0.000 0.554 200 G N 1.195 110.071 108.800 0.127 0.000 2.440 200 G HA2 -0.358 3.603 3.960 0.001 0.000 0.218 200 G HA3 -0.358 3.603 3.960 0.001 0.000 0.218 200 G C 1.649 176.519 174.900 -0.050 0.000 1.154 200 G CA 1.092 46.225 45.100 0.054 0.000 0.767 200 G HN 0.528 nan 8.290 nan 0.000 0.552 201 K N -0.410 119.952 120.400 -0.063 0.000 2.280 201 K HA 0.039 4.360 4.320 0.001 0.000 0.202 201 K C 2.234 178.747 176.600 -0.144 0.000 1.047 201 K CA 1.573 57.814 56.287 -0.077 0.000 0.942 201 K CB -0.261 32.210 32.500 -0.050 0.000 0.739 201 K HN 0.330 nan 8.250 nan 0.000 0.457 202 M N 1.379 120.816 119.600 -0.272 0.000 2.319 202 M HA -0.018 4.462 4.480 0.001 0.000 0.265 202 M C 1.576 177.668 176.300 -0.348 0.000 1.068 202 M CA 1.588 56.645 55.300 -0.404 0.000 1.118 202 M CB 0.203 32.317 32.600 -0.809 0.000 1.395 202 M HN 0.233 nan 8.290 nan 0.000 0.435 203 E N -0.940 119.098 120.200 -0.271 0.000 2.472 203 E HA 0.074 4.424 4.350 0.001 0.000 0.196 203 E C 1.513 178.072 176.600 -0.068 0.000 1.033 203 E CA 0.756 57.082 56.400 -0.124 0.000 0.886 203 E CB 0.021 29.715 29.700 -0.011 0.000 0.944 203 E HN 0.610 nan 8.360 nan 0.000 0.492 204 S N -0.865 114.791 115.700 -0.073 0.000 2.492 204 S HA 0.035 4.506 4.470 0.001 0.000 0.218 204 S C 1.845 176.417 174.600 -0.046 0.000 1.016 204 S CA 0.051 58.225 58.200 -0.043 0.000 0.916 204 S CB -0.181 63.001 63.200 -0.031 0.000 0.791 204 S HN 0.199 nan 8.310 nan 0.000 0.513 205 M N 1.449 121.011 119.600 -0.064 0.000 2.099 205 M HA 0.066 4.547 4.480 0.001 0.000 0.262 205 M C 2.528 178.793 176.300 -0.058 0.000 1.067 205 M CA 1.204 56.471 55.300 -0.055 0.000 1.124 205 M CB -0.498 32.062 32.600 -0.066 0.000 1.353 205 M HN 0.209 nan 8.290 nan 0.000 0.410 206 R N 0.540 120.997 120.500 -0.071 0.000 2.139 206 R HA -0.151 4.190 4.340 0.001 0.000 0.243 206 R C 2.255 178.520 176.300 -0.058 0.000 1.145 206 R CA 1.607 57.667 56.100 -0.067 0.000 0.976 206 R CB -0.514 29.750 30.300 -0.060 0.000 0.866 206 R HN 0.435 nan 8.270 nan 0.000 0.449 207 A N 0.790 123.583 122.820 -0.046 0.000 1.975 207 A HA -0.107 4.213 4.320 0.001 0.000 0.215 207 A C 1.913 179.473 177.584 -0.041 0.000 1.170 207 A CA 0.809 52.823 52.037 -0.037 0.000 0.656 207 A CB -0.401 18.584 19.000 -0.024 0.000 0.821 207 A HN 0.284 nan 8.150 nan 0.000 0.449 208 N N 0.519 119.196 118.700 -0.038 0.000 2.106 208 N HA -0.101 4.639 4.740 0.001 0.000 0.188 208 N C 1.745 177.218 175.510 -0.062 0.000 1.029 208 N CA 1.516 54.547 53.050 -0.032 0.000 0.848 208 N CB -0.188 38.291 38.487 -0.013 0.000 1.007 208 N HN 0.500 nan 8.380 nan 0.000 0.423 209 I N 0.500 121.024 120.570 -0.076 0.000 2.127 209 I HA -0.259 3.911 4.170 0.001 0.000 0.241 209 I C 2.588 178.604 176.117 -0.169 0.000 1.075 209 I CA 1.047 62.267 61.300 -0.134 0.000 1.334 209 I CB -0.547 37.377 38.000 -0.126 0.000 1.040 209 I HN 0.160 nan 8.210 nan 0.000 0.405 210 S N 0.232 115.859 115.700 -0.121 0.000 2.402 210 S HA -0.241 4.229 4.470 0.001 0.000 0.233 210 S C 1.999 176.530 174.600 -0.116 0.000 1.030 210 S CA 1.565 59.699 58.200 -0.111 0.000 1.003 210 S CB -0.248 62.909 63.200 -0.072 0.000 0.813 210 S HN 0.331 nan 8.310 nan 0.000 0.477 211 E N 0.590 120.726 120.200 -0.105 0.000 2.028 211 E HA -0.065 4.285 4.350 0.001 0.000 0.191 211 E C 2.287 178.785 176.600 -0.169 0.000 0.988 211 E CA 1.270 57.615 56.400 -0.092 0.000 0.799 211 E CB -0.801 28.869 29.700 -0.049 0.000 0.755 211 E HN 0.438 nan 8.360 nan 0.000 0.447 212 V N 2.342 122.093 119.914 -0.271 0.000 2.255 212 V HA -0.295 3.826 4.120 0.001 0.000 0.247 212 V C 2.186 177.886 176.094 -0.656 0.000 1.051 212 V CA 1.942 63.910 62.300 -0.553 0.000 1.018 212 V CB -0.696 30.745 31.823 -0.635 0.000 0.641 212 V HN 0.206 nan 8.190 nan 0.000 0.445 213 N N 0.258 118.691 118.700 -0.446 0.000 2.037 213 N HA -0.216 4.524 4.740 0.001 0.000 0.196 213 N C 1.812 177.244 175.510 -0.131 0.000 1.034 213 N CA 1.766 54.658 53.050 -0.263 0.000 0.861 213 N CB -0.370 37.998 38.487 -0.198 0.000 1.039 213 N HN 0.506 nan 8.380 nan 0.000 0.427 214 K N 0.578 120.913 120.400 -0.109 0.000 2.034 214 K HA -0.193 4.127 4.320 0.001 0.000 0.214 214 K C 2.159 178.771 176.600 0.020 0.000 1.051 214 K CA 1.571 57.839 56.287 -0.032 0.000 0.931 214 K CB -0.171 32.315 32.500 -0.023 0.000 0.715 214 K HN 0.385 nan 8.250 nan 0.000 0.446 215 Q N -0.394 119.403 119.800 -0.005 0.000 2.020 215 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 215 Q C 2.133 178.281 176.000 0.247 0.000 0.982 215 Q CA 1.326 57.211 55.803 0.136 0.000 0.838 215 Q CB -0.166 28.678 28.738 0.177 0.000 0.899 215 Q HN 0.209 nan 8.270 nan 0.000 0.423 216 F N 1.376 121.326 119.950 -0.001 0.000 2.120 216 F HA -0.183 4.345 4.527 0.001 0.000 0.300 216 F C 1.812 177.626 175.800 0.024 0.000 1.095 216 F CA 1.328 59.316 58.000 -0.018 0.000 1.249 216 F CB -0.340 38.568 39.000 -0.154 0.000 0.995 216 F HN 0.005 nan 8.300 nan 0.000 0.480 217 K N -0.433 120.087 120.400 0.201 0.000 2.444 217 K HA -0.027 4.293 4.320 0.001 0.000 0.193 217 K C 0.367 177.033 176.600 0.110 0.000 1.024 217 K CA -0.020 56.336 56.287 0.116 0.000 1.077 217 K CB -0.176 32.359 32.500 0.058 0.000 0.833 217 K HN -0.034 nan 8.250 nan 0.000 0.517 218 N N 1.397 120.185 118.700 0.146 0.000 2.589 218 N HA 0.126 4.867 4.740 0.001 0.000 0.232 218 N C -2.328 173.269 175.510 0.146 0.000 1.015 218 N CA -2.435 50.691 53.050 0.128 0.000 0.931 218 N CB 1.365 39.928 38.487 0.127 0.000 1.150 218 N HN -0.208 nan 8.380 nan 0.000 0.512 219 P HA -0.122 nan 4.420 nan 0.000 0.219 219 P C 0.328 177.702 177.300 0.123 0.000 1.144 219 P CA 1.120 64.293 63.100 0.121 0.000 0.806 219 P CB 0.412 32.157 31.700 0.076 0.000 0.771 220 D N -1.729 118.733 120.400 0.104 0.000 2.277 220 D HA 0.017 4.657 4.640 0.001 0.000 0.208 220 D C 1.838 178.206 176.300 0.112 0.000 0.962 220 D CA 0.889 54.942 54.000 0.089 0.000 0.865 220 D CB 0.024 40.863 40.800 0.066 0.000 0.939 220 D HN 0.251 nan 8.370 nan 0.000 0.510 221 L N -0.720 120.601 121.223 0.163 0.000 2.362 221 L HA 0.116 4.456 4.340 0.001 0.000 0.204 221 L C 1.026 178.086 176.870 0.316 0.000 1.060 221 L CA 0.406 55.373 54.840 0.213 0.000 0.827 221 L CB 0.438 42.659 42.059 0.270 0.000 1.027 221 L HN -0.083 nan 8.230 nan 0.000 0.474 222 T N -1.722 113.048 114.554 0.361 0.000 2.928 222 T HA 0.464 4.815 4.350 0.001 0.000 0.296 222 T C -0.677 174.213 174.700 0.316 0.000 1.000 222 T CA -0.385 61.974 62.100 0.432 0.000 0.989 222 T CB 2.273 71.531 68.868 0.651 0.000 1.005 222 T HN -0.016 nan 8.240 nan 0.000 0.442 223 T N 3.073 117.798 114.554 0.285 0.000 2.888 223 T HA 0.780 5.131 4.350 0.001 0.000 0.288 223 T C -1.767 173.090 174.700 0.262 0.000 1.063 223 T CA -0.776 61.458 62.100 0.224 0.000 1.010 223 T CB 1.373 70.323 68.868 0.137 0.000 1.214 223 T HN 0.599 nan 8.240 nan 0.000 0.533 224 F N 1.676 121.643 119.950 0.028 0.000 2.551 224 F HA 0.714 5.241 4.527 0.001 0.000 0.316 224 F C -0.981 174.800 175.800 -0.032 0.000 1.089 224 F CA -0.748 57.273 58.000 0.034 0.000 0.915 224 F CB 1.883 40.875 39.000 -0.013 0.000 1.186 224 F HN 0.392 nan 8.300 nan 0.000 0.456 225 V N 5.850 125.593 119.914 -0.286 0.000 2.444 225 V HA 0.521 4.641 4.120 0.001 0.000 0.294 225 V C -1.209 174.816 176.094 -0.113 0.000 1.022 225 V CA -0.534 61.694 62.300 -0.121 0.000 0.850 225 V CB 0.766 32.499 31.823 -0.151 0.000 0.992 225 V HN 0.942 nan 8.190 nan 0.000 0.426 226 C N 6.272 125.645 119.300 0.122 0.000 2.388 226 C HA 0.763 5.223 4.460 0.001 0.000 0.362 226 C C 0.342 175.349 174.990 0.028 0.000 1.266 226 C CA -0.489 58.612 59.018 0.139 0.000 2.028 226 C CB 0.547 28.359 27.740 0.120 0.000 2.440 226 C HN 1.039 nan 8.230 nan 0.000 0.547 227 V N 3.514 123.435 119.914 0.012 0.000 2.680 227 V HA 0.950 5.070 4.120 0.001 0.000 0.309 227 V C -0.225 175.865 176.094 -0.006 0.000 1.052 227 V CA -0.272 62.026 62.300 -0.003 0.000 0.908 227 V CB 1.059 32.875 31.823 -0.011 0.000 1.001 227 V HN 1.312 nan 8.190 nan 0.000 0.431 228 C N 5.061 124.357 119.300 -0.007 0.000 3.293 228 C HA 0.843 5.304 4.460 0.001 0.000 0.362 228 C C -0.506 174.483 174.990 -0.002 0.000 1.539 228 C CA -0.494 58.516 59.018 -0.012 0.000 1.201 228 C CB 0.940 28.665 27.740 -0.026 0.000 1.770 228 C HN 1.391 nan 8.230 nan 0.000 0.440 229 I N -1.165 119.401 120.570 -0.007 0.000 2.957 229 I HA 0.660 4.830 4.170 0.001 0.000 0.310 229 I C -0.004 176.113 176.117 0.000 0.000 1.063 229 I CA -0.237 61.066 61.300 0.004 0.000 1.033 229 I CB 2.069 40.071 38.000 0.003 0.000 1.230 229 I HN 0.668 nan 8.210 nan 0.000 0.447 230 S N 2.037 117.753 115.700 0.026 0.000 3.983 230 S HA 0.277 4.747 4.470 0.001 0.000 0.194 230 S C -0.242 174.368 174.600 0.017 0.000 1.464 230 S CA -0.285 57.948 58.200 0.054 0.000 1.021 230 S CB -1.057 62.209 63.200 0.111 0.000 1.424 230 S HN 0.666 nan 8.310 nan 0.000 0.473 231 E N 0.218 120.347 120.200 -0.118 0.000 2.378 231 E HA 0.300 4.650 4.350 0.001 0.000 0.265 231 E C 0.006 176.305 176.600 -0.501 0.000 0.932 231 E CA -0.830 55.416 56.400 -0.257 0.000 0.795 231 E CB 0.677 30.327 29.700 -0.085 0.000 1.296 231 E HN 0.339 nan 8.360 nan 0.000 0.438 232 F N 1.047 120.551 119.950 -0.744 0.000 2.051 232 F HA -0.119 4.408 4.527 0.001 0.000 0.296 232 F C 1.882 177.553 175.800 -0.215 0.000 1.122 232 F CA 1.464 59.102 58.000 -0.603 0.000 1.201 232 F CB 0.020 38.818 39.000 -0.337 0.000 0.978 232 F HN 0.386 nan 8.300 nan 0.000 0.472 233 L N -0.822 120.442 121.223 0.069 0.000 2.079 233 L HA -0.245 4.096 4.340 0.001 0.000 0.210 233 L C 2.632 179.498 176.870 -0.008 0.000 1.081 233 L CA 1.797 56.682 54.840 0.075 0.000 0.752 233 L CB -0.584 41.542 42.059 0.111 0.000 0.896 233 L HN 0.269 nan 8.230 nan 0.000 0.433 234 S N -0.651 115.014 115.700 -0.058 0.000 2.428 234 S HA -0.084 4.387 4.470 0.001 0.000 0.230 234 S C 1.892 176.437 174.600 -0.093 0.000 1.014 234 S CA 0.583 58.747 58.200 -0.061 0.000 0.957 234 S CB -0.040 63.129 63.200 -0.052 0.000 0.784 234 S HN 0.351 nan 8.310 nan 0.000 0.499 235 L N -0.113 121.020 121.223 -0.151 0.000 2.044 235 L HA -0.062 4.278 4.340 0.001 0.000 0.205 235 L C 2.327 179.121 176.870 -0.126 0.000 1.075 235 L CA 1.757 56.515 54.840 -0.136 0.000 0.747 235 L CB -0.796 41.151 42.059 -0.186 0.000 0.903 235 L HN 0.447 nan 8.230 nan 0.000 0.435 236 Y N 1.396 121.503 120.300 -0.321 0.000 2.070 236 Y HA -0.273 4.277 4.550 0.001 0.000 0.280 236 Y C 2.615 178.426 175.900 -0.150 0.000 1.148 236 Y CA 1.674 59.611 58.100 -0.271 0.000 1.125 236 Y CB -0.253 38.006 38.460 -0.335 0.000 0.975 236 Y HN 0.121 nan 8.280 nan 0.000 0.492 237 E N -0.630 119.412 120.200 -0.263 0.000 2.204 237 E HA -0.164 4.186 4.350 0.001 0.000 0.195 237 E C 2.140 178.591 176.600 -0.249 0.000 0.990 237 E CA 1.578 57.790 56.400 -0.312 0.000 0.821 237 E CB -0.356 29.271 29.700 -0.121 0.000 0.750 237 E HN 0.516 nan 8.360 nan 0.000 0.477 238 T N 0.828 115.274 114.554 -0.181 0.000 2.896 238 T HA -0.067 4.284 4.350 0.001 0.000 0.263 238 T C 1.684 176.287 174.700 -0.161 0.000 1.050 238 T CA 0.740 62.754 62.100 -0.144 0.000 1.140 238 T CB 0.051 68.855 68.868 -0.107 0.000 0.877 238 T HN 0.215 nan 8.240 nan 0.000 0.457 239 E N 0.877 120.986 120.200 -0.151 0.000 2.077 239 E HA -0.082 4.268 4.350 0.001 0.000 0.193 239 E C 2.500 178.995 176.600 -0.176 0.000 0.989 239 E CA 0.798 57.134 56.400 -0.108 0.000 0.800 239 E CB -0.074 29.581 29.700 -0.074 0.000 0.746 239 E HN 0.316 nan 8.360 nan 0.000 0.452 240 R N 0.160 120.485 120.500 -0.290 0.000 2.159 240 R HA -0.095 4.245 4.340 0.001 0.000 0.237 240 R C 2.307 178.464 176.300 -0.238 0.000 1.131 240 R CA 1.126 57.055 56.100 -0.286 0.000 0.982 240 R CB -0.145 29.914 30.300 -0.402 0.000 0.868 240 R HN 0.234 nan 8.270 nan 0.000 0.453 241 M N 0.118 119.578 119.600 -0.233 0.000 2.236 241 M HA -0.050 4.430 4.480 0.001 0.000 0.266 241 M C 1.770 177.904 176.300 -0.277 0.000 1.070 241 M CA 1.459 56.609 55.300 -0.249 0.000 1.137 241 M CB 0.267 32.747 32.600 -0.199 0.000 1.378 241 M HN 0.089 nan 8.290 nan 0.000 0.426 242 I N -0.070 120.375 120.570 -0.207 0.000 2.439 242 I HA -0.251 3.919 4.170 0.001 0.000 0.251 242 I C 2.136 178.175 176.117 -0.130 0.000 1.139 242 I CA 1.041 62.245 61.300 -0.160 0.000 1.438 242 I CB -0.442 37.493 38.000 -0.108 0.000 1.085 242 I HN 0.429 nan 8.210 nan 0.000 0.427 243 Q N 0.682 120.406 119.800 -0.127 0.000 2.016 243 Q HA -0.275 4.066 4.340 0.001 0.000 0.200 243 Q C 2.068 177.969 176.000 -0.166 0.000 0.978 243 Q CA 1.800 57.540 55.803 -0.105 0.000 0.833 243 Q CB -0.170 28.514 28.738 -0.091 0.000 0.895 243 Q HN 0.354 nan 8.270 nan 0.000 0.427 244 E N 0.784 120.835 120.200 -0.249 0.000 2.171 244 E HA -0.198 4.153 4.350 0.001 0.000 0.197 244 E C 1.687 177.970 176.600 -0.529 0.000 0.997 244 E CA 0.902 57.063 56.400 -0.398 0.000 0.810 244 E CB -0.107 29.312 29.700 -0.469 0.000 0.738 244 E HN 0.278 nan 8.360 nan 0.000 0.467 245 L N -0.022 120.949 121.223 -0.419 0.000 1.993 245 L HA -0.148 4.192 4.340 0.001 0.000 0.206 245 L C 2.815 179.582 176.870 -0.173 0.000 1.074 245 L CA 1.753 56.365 54.840 -0.380 0.000 0.746 245 L CB -0.945 40.868 42.059 -0.411 0.000 0.896 245 L HN 0.378 nan 8.230 nan 0.000 0.435 246 T N -3.565 110.926 114.554 -0.105 0.000 2.778 246 T HA -0.265 4.086 4.350 0.001 0.000 0.269 246 T C 2.047 176.741 174.700 -0.010 0.000 1.050 246 T CA 1.733 63.814 62.100 -0.031 0.000 1.137 246 T CB -0.562 68.306 68.868 -0.000 0.000 0.860 246 T HN 0.313 nan 8.240 nan 0.000 0.468 247 S N 0.073 115.758 115.700 -0.026 0.000 2.368 247 S HA -0.112 4.359 4.470 0.001 0.000 0.225 247 S C 1.731 176.429 174.600 0.164 0.000 1.030 247 S CA 0.716 58.940 58.200 0.040 0.000 0.999 247 S CB -0.711 62.496 63.200 0.012 0.000 0.844 247 S HN 0.612 nan 8.310 nan 0.000 0.459 248 Y N 1.600 121.832 120.300 -0.113 0.000 2.616 248 Y HA 0.230 4.781 4.550 0.001 0.000 0.296 248 Y C 1.175 177.013 175.900 -0.103 0.000 1.154 248 Y CA 0.275 58.299 58.100 -0.126 0.000 1.325 248 Y CB -0.762 37.587 38.460 -0.185 0.000 1.007 248 Y HN 0.451 nan 8.280 nan 0.000 0.542 249 E N -0.970 119.272 120.200 0.069 0.000 3.070 249 E HA -0.208 4.142 4.350 0.001 0.000 0.285 249 E C -0.559 176.056 176.600 0.025 0.000 0.972 249 E CA 0.170 56.588 56.400 0.030 0.000 0.915 249 E CB -1.720 27.991 29.700 0.019 0.000 1.466 249 E HN 0.144 nan 8.360 nan 0.000 0.432 250 I N 1.751 122.321 120.570 0.001 0.000 2.365 250 I HA 0.149 4.320 4.170 0.001 0.000 0.291 250 I C 0.801 176.922 176.117 0.007 0.000 1.004 250 I CA -0.378 60.914 61.300 -0.014 0.000 1.311 250 I CB 0.794 38.727 38.000 -0.112 0.000 1.401 250 I HN 0.014 nan 8.210 nan 0.000 0.491 251 D N 4.160 124.599 120.400 0.066 0.000 2.372 251 D HA 0.234 4.874 4.640 0.001 0.000 0.243 251 D C -0.346 176.017 176.300 0.104 0.000 1.121 251 D CA 0.408 54.460 54.000 0.088 0.000 0.898 251 D CB 0.873 41.752 40.800 0.133 0.000 1.202 251 D HN 0.612 nan 8.370 nan 0.000 0.428 252 T N 2.209 116.802 114.554 0.066 0.000 3.105 252 T HA 0.302 4.653 4.350 0.001 0.000 0.321 252 T C -0.819 173.730 174.700 -0.253 0.000 1.135 252 T CA -0.641 61.475 62.100 0.026 0.000 1.053 252 T CB 0.550 69.500 68.868 0.135 0.000 1.133 252 T HN 0.652 nan 8.240 nan 0.000 0.463 253 H N 2.772 121.651 119.070 -0.318 0.000 3.234 253 H HA 0.386 4.942 4.556 0.001 0.000 0.253 253 H C -0.876 174.388 175.328 -0.106 0.000 1.171 253 H CA -0.732 54.970 56.048 -0.576 0.000 0.990 253 H CB -0.061 29.522 29.762 -0.298 0.000 2.344 253 H HN 0.444 nan 8.280 nan 0.000 0.713 254 N N 1.444 120.109 118.700 -0.058 0.000 2.242 254 N HA 0.465 5.205 4.740 0.001 0.000 0.292 254 N C -1.286 174.353 175.510 0.215 0.000 1.125 254 N CA -0.599 52.519 53.050 0.113 0.000 0.783 254 N CB 3.530 41.970 38.487 -0.078 0.000 1.558 254 N HN 0.314 nan 8.380 nan 0.000 0.472 255 I N 0.689 121.367 120.570 0.181 0.000 2.611 255 I HA 0.234 4.404 4.170 0.001 0.000 0.287 255 I C -1.454 174.696 176.117 0.055 0.000 1.184 255 I CA -0.725 60.622 61.300 0.078 0.000 1.054 255 I CB 1.484 39.459 38.000 -0.042 0.000 1.257 255 I HN 0.277 nan 8.210 nan 0.000 0.435 256 V N 8.265 128.197 119.914 0.030 0.000 2.427 256 V HA 0.694 4.815 4.120 0.001 0.000 0.286 256 V C -0.826 175.282 176.094 0.024 0.000 1.034 256 V CA -0.145 62.172 62.300 0.029 0.000 0.893 256 V CB 1.674 33.510 31.823 0.021 0.000 0.982 256 V HN 0.589 nan 8.190 nan 0.000 0.452 257 V N 5.445 125.377 119.914 0.030 0.000 2.347 257 V HA 0.679 4.800 4.120 0.001 0.000 0.280 257 V C -0.156 175.955 176.094 0.028 0.000 1.021 257 V CA -0.528 61.789 62.300 0.029 0.000 0.847 257 V CB 0.921 32.767 31.823 0.039 0.000 0.990 257 V HN 0.933 nan 8.190 nan 0.000 0.444 258 N N 3.687 122.405 118.700 0.031 0.000 2.538 258 N HA 0.265 5.005 4.740 0.001 0.000 0.292 258 N C 0.576 176.104 175.510 0.030 0.000 1.262 258 N CA 0.183 53.257 53.050 0.041 0.000 0.976 258 N CB 0.668 39.191 38.487 0.060 0.000 1.161 258 N HN 0.996 nan 8.380 nan 0.000 0.598 259 Q N -0.765 119.055 119.800 0.034 0.000 2.337 259 Q HA -0.236 4.105 4.340 0.001 0.000 0.285 259 Q C -0.909 175.102 176.000 0.017 0.000 1.144 259 Q CA 0.807 56.623 55.803 0.021 0.000 0.931 259 Q CB -2.073 26.675 28.738 0.016 0.000 1.301 259 Q HN 0.365 nan 8.270 nan 0.000 0.526 260 L N -0.899 120.333 121.223 0.014 0.000 2.334 260 L HA 0.614 4.954 4.340 0.001 0.000 0.277 260 L C 0.054 176.931 176.870 0.012 0.000 1.075 260 L CA -1.163 53.691 54.840 0.023 0.000 0.804 260 L CB 1.035 43.116 42.059 0.037 0.000 1.174 260 L HN 0.220 nan 8.230 nan 0.000 0.438 261 L N 2.363 123.603 121.223 0.028 0.000 2.265 261 L HA 0.643 4.983 4.340 0.001 0.000 0.289 261 L C -1.008 175.892 176.870 0.050 0.000 1.033 261 L CA -0.709 54.149 54.840 0.030 0.000 0.814 261 L CB 1.319 43.397 42.059 0.031 0.000 1.203 261 L HN 0.716 nan 8.230 nan 0.000 0.423 262 L N 0.843 122.108 121.223 0.071 0.000 2.679 262 L HA 0.521 4.861 4.340 0.001 0.000 0.238 262 L C -0.402 176.538 176.870 0.117 0.000 1.330 262 L CA -0.173 54.724 54.840 0.095 0.000 0.935 262 L CB 0.338 42.465 42.059 0.113 0.000 1.243 262 L HN 0.504 nan 8.230 nan 0.000 0.484 263 D N 1.737 122.188 120.400 0.086 0.000 2.454 263 D HA 0.384 5.025 4.640 0.001 0.000 0.225 263 D C -1.729 174.600 176.300 0.049 0.000 1.081 263 D CA -1.860 52.182 54.000 0.071 0.000 0.864 263 D CB 2.333 43.172 40.800 0.065 0.000 1.040 263 D HN 0.063 nan 8.370 nan 0.000 0.517 264 P HA -0.114 nan 4.420 nan 0.000 0.216 264 P C -0.103 177.212 177.300 0.025 0.000 1.154 264 P CA 1.115 64.234 63.100 0.031 0.000 0.865 264 P CB 0.070 31.784 31.700 0.023 0.000 0.789 265 N N -0.840 117.874 118.700 0.023 0.000 2.816 265 N HA 0.167 4.907 4.740 0.001 0.000 0.236 265 N C -0.624 174.899 175.510 0.021 0.000 1.076 265 N CA -0.177 52.884 53.050 0.019 0.000 0.902 265 N CB 0.806 39.301 38.487 0.014 0.000 1.149 265 N HN -0.104 nan 8.380 nan 0.000 0.506 266 T N -0.026 114.542 114.554 0.023 0.000 2.895 266 T HA 0.269 4.620 4.350 0.001 0.000 0.283 266 T C 1.340 176.052 174.700 0.019 0.000 1.014 266 T CA -0.293 61.821 62.100 0.024 0.000 1.037 266 T CB 1.494 70.378 68.868 0.028 0.000 1.006 266 T HN 0.531 nan 8.240 nan 0.000 0.468 267 T N 0.208 114.772 114.554 0.018 0.000 3.015 267 T HA 0.122 4.473 4.350 0.001 0.000 0.250 267 T C 1.318 176.026 174.700 0.014 0.000 1.057 267 T CA -0.073 62.035 62.100 0.015 0.000 1.066 267 T CB -0.629 68.247 68.868 0.013 0.000 0.959 267 T HN 0.644 nan 8.240 nan 0.000 0.488 268 C N 4.383 123.693 119.300 0.016 0.000 2.638 268 C HA 0.320 4.780 4.460 0.001 0.000 0.410 268 C C -0.832 174.167 174.990 0.015 0.000 1.404 268 C CA -1.491 57.536 59.018 0.015 0.000 1.651 268 C CB 0.482 28.232 27.740 0.017 0.000 2.495 268 C HN 0.335 nan 8.230 nan 0.000 0.606 269 P HA -0.145 nan 4.420 nan 0.000 0.217 269 P C 1.390 178.698 177.300 0.013 0.000 1.150 269 P CA 1.534 64.641 63.100 0.012 0.000 0.832 269 P CB 0.002 31.708 31.700 0.009 0.000 0.787 270 Q N -0.869 118.939 119.800 0.014 0.000 1.990 270 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 270 Q C 2.416 178.428 176.000 0.020 0.000 0.980 270 Q CA 1.358 57.170 55.803 0.016 0.000 0.832 270 Q CB -1.708 27.039 28.738 0.015 0.000 0.897 270 Q HN 0.251 nan 8.270 nan 0.000 0.427 271 C N 0.998 120.311 119.300 0.021 0.000 2.403 271 C HA -0.098 4.362 4.460 0.001 0.000 0.282 271 C C 2.843 177.849 174.990 0.026 0.000 1.297 271 C CA 0.673 59.705 59.018 0.025 0.000 1.785 271 C CB -0.983 26.771 27.740 0.025 0.000 1.963 271 C HN 0.461 nan 8.230 nan 0.000 0.507 272 M N 0.297 119.910 119.600 0.022 0.000 2.132 272 M HA -0.109 4.372 4.480 0.001 0.000 0.263 272 M C 2.601 178.914 176.300 0.022 0.000 1.065 272 M CA 1.892 57.205 55.300 0.021 0.000 1.122 272 M CB -0.606 32.004 32.600 0.017 0.000 1.365 272 M HN 0.451 nan 8.290 nan 0.000 0.411 273 A N 0.533 123.365 122.820 0.021 0.000 1.851 273 A HA -0.177 4.143 4.320 0.001 0.000 0.216 273 A C 2.197 179.801 177.584 0.034 0.000 1.195 273 A CA 1.463 53.514 52.037 0.023 0.000 0.622 273 A CB -0.704 18.308 19.000 0.020 0.000 0.831 273 A HN 0.344 nan 8.150 nan 0.000 0.444 274 R N -0.777 119.745 120.500 0.037 0.000 2.115 274 R HA -0.218 4.122 4.340 0.001 0.000 0.239 274 R C 2.458 178.791 176.300 0.056 0.000 1.133 274 R CA 2.084 58.213 56.100 0.048 0.000 0.935 274 R CB -0.654 29.670 30.300 0.041 0.000 0.853 274 R HN 0.656 nan 8.270 nan 0.000 0.433 275 R N 0.871 121.398 120.500 0.045 0.000 2.105 275 R HA -0.187 4.153 4.340 0.001 0.000 0.239 275 R C 2.098 178.424 176.300 0.043 0.000 1.135 275 R CA 1.867 57.994 56.100 0.046 0.000 0.967 275 R CB -0.047 30.276 30.300 0.039 0.000 0.861 275 R HN -0.032 nan 8.270 nan 0.000 0.442 276 K N -0.113 120.307 120.400 0.034 0.000 1.985 276 K HA -0.090 4.230 4.320 0.001 0.000 0.210 276 K C 2.056 178.668 176.600 0.020 0.000 1.047 276 K CA 1.740 58.038 56.287 0.019 0.000 0.932 276 K CB -0.166 32.340 32.500 0.010 0.000 0.716 276 K HN 0.045 nan 8.250 nan 0.000 0.439 277 M N 1.122 120.749 119.600 0.045 0.000 2.082 277 M HA -0.252 4.229 4.480 0.001 0.000 0.258 277 M C 2.096 178.489 176.300 0.154 0.000 1.071 277 M CA 1.776 57.129 55.300 0.088 0.000 1.103 277 M CB -1.171 31.526 32.600 0.161 0.000 1.307 277 M HN 0.252 nan 8.290 nan 0.000 0.409 278 Q N -0.822 119.073 119.800 0.159 0.000 2.077 278 Q HA -0.278 4.062 4.340 0.001 0.000 0.206 278 Q C 2.115 178.195 176.000 0.134 0.000 0.989 278 Q CA 1.909 57.817 55.803 0.174 0.000 0.853 278 Q CB -0.342 28.462 28.738 0.110 0.000 0.907 278 Q HN 0.478 nan 8.270 nan 0.000 0.418 279 Q N 0.819 120.661 119.800 0.071 0.000 2.291 279 Q HA -0.157 4.183 4.340 0.001 0.000 0.205 279 Q C 1.696 177.703 176.000 0.012 0.000 0.970 279 Q CA 1.521 57.350 55.803 0.044 0.000 0.876 279 Q CB 0.048 28.802 28.738 0.028 0.000 0.935 279 Q HN 0.364 nan 8.270 nan 0.000 0.455 280 K N -1.985 118.387 120.400 -0.046 0.000 2.243 280 K HA -0.101 4.219 4.320 0.001 0.000 0.201 280 K C 1.106 177.605 176.600 -0.168 0.000 1.051 280 K CA 1.021 57.220 56.287 -0.147 0.000 0.970 280 K CB -0.195 32.148 32.500 -0.262 0.000 0.755 280 K HN 0.122 nan 8.250 nan 0.000 0.465 281 Y N 0.801 121.128 120.300 0.046 0.000 2.314 281 Y HA 0.030 4.580 4.550 0.001 0.000 0.294 281 Y C 2.014 177.935 175.900 0.036 0.000 1.119 281 Y CA 0.248 58.377 58.100 0.048 0.000 1.179 281 Y CB -0.205 38.295 38.460 0.066 0.000 1.025 281 Y HN 0.029 nan 8.280 nan 0.000 0.541 282 L N 0.229 121.557 121.223 0.176 0.000 2.191 282 L HA -0.114 4.226 4.340 0.001 0.000 0.212 282 L C 2.227 179.144 176.870 0.078 0.000 1.103 282 L CA 1.813 56.722 54.840 0.115 0.000 0.769 282 L CB -0.886 41.228 42.059 0.092 0.000 0.908 282 L HN 0.132 nan 8.230 nan 0.000 0.438 283 A N -1.219 121.631 122.820 0.051 0.000 1.898 283 A HA -0.214 4.106 4.320 0.001 0.000 0.216 283 A C 2.180 179.773 177.584 0.015 0.000 1.181 283 A CA 1.566 53.616 52.037 0.021 0.000 0.620 283 A CB -0.465 18.532 19.000 -0.005 0.000 0.819 283 A HN 0.617 nan 8.150 nan 0.000 0.442 284 Q N -0.388 119.428 119.800 0.027 0.000 2.050 284 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 284 Q C 2.078 178.066 176.000 -0.020 0.000 0.980 284 Q CA 1.568 57.377 55.803 0.010 0.000 0.840 284 Q CB -0.347 28.431 28.738 0.066 0.000 0.898 284 Q HN 0.727 nan 8.270 nan 0.000 0.424 285 I N 0.939 121.535 120.570 0.043 0.000 2.127 285 I HA -0.270 3.901 4.170 0.001 0.000 0.241 285 I C 2.243 178.392 176.117 0.053 0.000 1.075 285 I CA 1.059 62.404 61.300 0.074 0.000 1.334 285 I CB -0.436 37.654 38.000 0.149 0.000 1.040 285 I HN 0.218 nan 8.210 nan 0.000 0.405 286 E N 0.485 120.721 120.200 0.059 0.000 2.187 286 E HA -0.272 4.079 4.350 0.001 0.000 0.199 286 E C 1.996 178.606 176.600 0.017 0.000 1.004 286 E CA 1.246 57.681 56.400 0.057 0.000 0.813 286 E CB -0.224 29.504 29.700 0.047 0.000 0.736 286 E HN 0.479 nan 8.360 nan 0.000 0.468 287 E N 0.326 120.505 120.200 -0.034 0.000 2.060 287 E HA -0.078 4.272 4.350 0.001 0.000 0.189 287 E C 2.174 178.689 176.600 -0.142 0.000 0.974 287 E CA 0.203 56.565 56.400 -0.063 0.000 0.808 287 E CB -0.001 29.664 29.700 -0.058 0.000 0.768 287 E HN 0.119 nan 8.360 nan 0.000 0.453 288 L N 0.302 121.343 121.223 -0.303 0.000 2.191 288 L HA -0.165 4.176 4.340 0.001 0.000 0.212 288 L C 0.562 177.036 176.870 -0.659 0.000 1.103 288 L CA 1.255 55.741 54.840 -0.591 0.000 0.769 288 L CB -0.308 41.149 42.059 -1.003 0.000 0.908 288 L HN 0.142 nan 8.230 nan 0.000 0.438 289 Y N -1.212 119.066 120.300 -0.037 0.000 2.638 289 Y HA 0.254 4.804 4.550 0.001 0.000 0.367 289 Y C 1.308 177.282 175.900 0.123 0.000 1.001 289 Y CA -1.050 57.054 58.100 0.007 0.000 1.133 289 Y CB -0.404 37.900 38.460 -0.259 0.000 1.199 289 Y HN 0.053 nan 8.280 nan 0.000 0.642 290 E N 0.404 120.720 120.200 0.193 0.000 2.150 290 E HA -0.144 4.207 4.350 0.001 0.000 0.193 290 E C 0.574 177.275 176.600 0.167 0.000 0.985 290 E CA 1.324 57.806 56.400 0.137 0.000 0.814 290 E CB 0.167 29.912 29.700 0.075 0.000 0.752 290 E HN 0.707 nan 8.360 nan 0.000 0.466 291 D N -0.476 120.087 120.400 0.271 0.000 2.319 291 D HA -0.005 4.635 4.640 0.001 0.000 0.230 291 D C -0.014 176.391 176.300 0.175 0.000 1.094 291 D CA -0.068 54.047 54.000 0.192 0.000 0.856 291 D CB -0.548 40.350 40.800 0.163 0.000 0.915 291 D HN 0.018 nan 8.370 nan 0.000 0.517 292 F N 0.144 120.161 119.950 0.112 0.000 2.520 292 F HA 0.290 4.817 4.527 0.001 0.000 0.322 292 F C 0.239 176.089 175.800 0.083 0.000 1.103 292 F CA -1.393 56.689 58.000 0.138 0.000 0.926 292 F CB 1.311 40.372 39.000 0.101 0.000 1.154 292 F HN -0.240 nan 8.300 nan 0.000 0.453 293 H N 1.980 121.191 119.070 0.234 0.000 3.145 293 H HA 0.238 4.794 4.556 0.001 0.000 0.263 293 H C -0.209 175.220 175.328 0.168 0.000 1.057 293 H CA -0.002 56.147 56.048 0.168 0.000 1.477 293 H CB 0.606 30.443 29.762 0.124 0.000 1.529 293 H HN 0.296 nan 8.280 nan 0.000 0.508 294 V N 6.001 126.050 119.914 0.224 0.000 2.334 294 V HA 0.297 4.417 4.120 0.001 0.000 0.267 294 V C -0.366 175.805 176.094 0.128 0.000 1.040 294 V CA -0.671 61.730 62.300 0.169 0.000 0.866 294 V CB 0.655 32.567 31.823 0.150 0.000 1.019 294 V HN 0.530 nan 8.190 nan 0.000 0.468 295 V N 7.650 127.628 119.914 0.107 0.000 2.394 295 V HA 0.643 4.763 4.120 0.001 0.000 0.282 295 V C -0.146 175.978 176.094 0.051 0.000 1.031 295 V CA -0.504 61.842 62.300 0.076 0.000 0.881 295 V CB 1.458 33.316 31.823 0.058 0.000 0.982 295 V HN 0.984 nan 8.190 nan 0.000 0.451 296 K N 5.982 126.410 120.400 0.047 0.000 2.235 296 K HA 0.723 5.043 4.320 0.001 0.000 0.266 296 K C -0.857 175.740 176.600 -0.004 0.000 0.980 296 K CA -0.511 55.796 56.287 0.033 0.000 0.849 296 K CB 2.096 34.629 32.500 0.054 0.000 1.098 296 K HN 0.697 nan 8.250 nan 0.000 0.445 297 V N 2.415 122.300 119.914 -0.048 0.000 2.789 297 V HA 0.636 4.756 4.120 0.001 0.000 0.311 297 V C -2.865 173.133 176.094 -0.160 0.000 1.073 297 V CA -2.528 59.680 62.300 -0.154 0.000 0.921 297 V CB 2.135 33.846 31.823 -0.187 0.000 1.009 297 V HN 0.540 nan 8.190 nan 0.000 0.426 298 P HA 0.289 nan 4.420 nan 0.000 0.278 298 P C -1.427 175.813 177.300 -0.099 0.000 1.266 298 P CA -0.378 62.564 63.100 -0.263 0.000 0.807 298 P CB 0.391 31.747 31.700 -0.572 0.000 1.094 299 Q N 0.865 120.634 119.800 -0.052 0.000 2.307 299 Q HA 0.318 4.659 4.340 0.001 0.000 0.259 299 Q C -0.720 175.282 176.000 0.004 0.000 0.998 299 Q CA -0.672 55.130 55.803 -0.002 0.000 0.923 299 Q CB 0.203 28.943 28.738 0.004 0.000 1.196 299 Q HN 0.270 nan 8.270 nan 0.000 0.416 300 V N 3.348 123.285 119.914 0.038 0.000 2.498 300 V HA 0.266 4.386 4.120 0.001 0.000 0.279 300 V C -1.926 174.179 176.094 0.018 0.000 1.048 300 V CA -1.432 60.893 62.300 0.043 0.000 0.967 300 V CB 0.696 32.570 31.823 0.084 0.000 0.988 300 V HN 0.809 nan 8.190 nan 0.000 0.473 301 P HA 0.051 nan 4.420 nan 0.000 0.216 301 P C 0.603 177.905 177.300 0.004 0.000 1.153 301 P CA 1.581 64.689 63.100 0.013 0.000 0.848 301 P CB 0.141 31.853 31.700 0.019 0.000 0.787 302 A N 0.023 122.846 122.820 0.004 0.000 2.304 302 A HA 0.239 4.559 4.320 0.001 0.000 0.301 302 A C 0.109 177.675 177.584 -0.029 0.000 1.132 302 A CA -0.538 51.495 52.037 -0.008 0.000 0.819 302 A CB 0.019 19.018 19.000 -0.001 0.000 1.094 302 A HN 0.089 nan 8.150 nan 0.000 0.492 303 E N 1.303 121.479 120.200 -0.041 0.000 2.384 303 E HA 0.272 4.622 4.350 0.001 0.000 0.266 303 E C -0.827 175.717 176.600 -0.094 0.000 1.012 303 E CA -0.287 56.071 56.400 -0.071 0.000 0.901 303 E CB 0.526 30.189 29.700 -0.061 0.000 0.967 303 E HN 0.370 nan 8.360 nan 0.000 0.435 304 V N 6.434 126.251 119.914 -0.162 0.000 2.415 304 V HA 0.206 4.327 4.120 0.001 0.000 0.267 304 V C 0.421 176.408 176.094 -0.179 0.000 1.042 304 V CA 0.428 62.606 62.300 -0.203 0.000 1.000 304 V CB 0.134 31.711 31.823 -0.409 0.000 1.015 304 V HN 0.628 nan 8.190 nan 0.000 0.478 305 R N 3.334 123.765 120.500 -0.115 0.000 2.604 305 R HA 0.633 4.973 4.340 0.001 0.000 0.270 305 R C -0.271 176.004 176.300 -0.041 0.000 1.052 305 R CA 0.159 56.204 56.100 -0.090 0.000 0.902 305 R CB 2.186 32.451 30.300 -0.058 0.000 1.233 305 R HN 1.026 nan 8.270 nan 0.000 0.455 306 G N 0.799 109.589 108.800 -0.017 0.000 2.712 306 G HA2 -0.242 3.718 3.960 0.001 0.000 0.686 306 G HA3 -0.242 3.718 3.960 0.001 0.000 0.686 306 G C 0.415 175.380 174.900 0.108 0.000 1.181 306 G CA -0.171 44.963 45.100 0.057 0.000 0.762 306 G HN 0.716 nan 8.290 nan 0.000 0.641 307 T N -2.152 112.533 114.554 0.219 0.000 3.163 307 T HA 0.132 4.482 4.350 0.001 0.000 0.260 307 T C 1.360 176.186 174.700 0.210 0.000 1.156 307 T CA 1.973 64.277 62.100 0.340 0.000 1.072 307 T CB 0.135 69.239 68.868 0.393 0.000 0.937 307 T HN 0.474 nan 8.240 nan 0.000 0.528 308 E N 0.511 120.784 120.200 0.120 0.000 2.244 308 E HA 0.359 4.709 4.350 0.001 0.000 0.196 308 E C 2.451 179.104 176.600 0.088 0.000 0.939 308 E CA 0.870 57.321 56.400 0.085 0.000 0.884 308 E CB -0.203 29.526 29.700 0.050 0.000 0.850 308 E HN 0.588 nan 8.360 nan 0.000 0.481 309 A N 1.290 124.152 122.820 0.069 0.000 1.930 309 A HA -0.082 4.238 4.320 0.001 0.000 0.217 309 A C 2.297 179.932 177.584 0.085 0.000 1.175 309 A CA 0.877 52.951 52.037 0.061 0.000 0.627 309 A CB -0.574 18.436 19.000 0.017 0.000 0.815 309 A HN 0.148 nan 8.150 nan 0.000 0.443 310 L N -0.847 120.415 121.223 0.065 0.000 2.027 310 L HA -0.177 4.163 4.340 0.001 0.000 0.206 310 L C 2.613 179.593 176.870 0.183 0.000 1.074 310 L CA 1.589 56.472 54.840 0.072 0.000 0.745 310 L CB -0.420 41.628 42.059 -0.018 0.000 0.898 310 L HN 0.348 nan 8.230 nan 0.000 0.433 311 K N -0.375 120.151 120.400 0.210 0.000 2.044 311 K HA -0.178 4.142 4.320 0.001 0.000 0.210 311 K C 2.258 178.955 176.600 0.161 0.000 1.049 311 K CA 1.878 58.293 56.287 0.213 0.000 0.927 311 K CB -0.160 32.453 32.500 0.188 0.000 0.713 311 K HN 0.148 nan 8.250 nan 0.000 0.443 312 S N 0.319 116.105 115.700 0.144 0.000 2.402 312 S HA -0.119 4.351 4.470 0.001 0.000 0.229 312 S C 1.535 176.217 174.600 0.136 0.000 1.021 312 S CA 0.932 59.204 58.200 0.120 0.000 0.974 312 S CB -0.231 63.032 63.200 0.105 0.000 0.800 312 S HN 0.292 nan 8.310 nan 0.000 0.484 313 F N 2.751 122.716 119.950 0.025 0.000 2.163 313 F HA -0.102 4.426 4.527 0.001 0.000 0.297 313 F C 2.530 178.335 175.800 0.008 0.000 1.094 313 F CA 1.433 59.435 58.000 0.005 0.000 1.290 313 F CB -0.543 38.444 39.000 -0.021 0.000 1.017 313 F HN 0.262 nan 8.300 nan 0.000 0.483 314 S N -0.390 115.429 115.700 0.198 0.000 2.462 314 S HA -0.257 4.213 4.470 0.001 0.000 0.243 314 S C 1.829 176.419 174.600 -0.016 0.000 1.003 314 S CA 1.384 59.643 58.200 0.098 0.000 0.970 314 S CB -0.675 62.598 63.200 0.122 0.000 0.762 314 S HN 0.513 nan 8.310 nan 0.000 0.510 315 E N 1.855 122.039 120.200 -0.026 0.000 2.085 315 E HA -0.096 4.255 4.350 0.001 0.000 0.194 315 E C 1.976 178.535 176.600 -0.069 0.000 0.994 315 E CA 1.819 58.202 56.400 -0.027 0.000 0.801 315 E CB -0.437 29.261 29.700 -0.003 0.000 0.743 315 E HN 0.783 nan 8.360 nan 0.000 0.453 316 M N -0.587 118.908 119.600 -0.175 0.000 2.619 316 M HA -0.004 4.476 4.480 0.001 0.000 0.251 316 M C 0.964 177.183 176.300 -0.135 0.000 1.106 316 M CA 0.377 55.580 55.300 -0.162 0.000 1.086 316 M CB 0.142 32.550 32.600 -0.320 0.000 1.465 316 M HN 0.046 nan 8.290 nan 0.000 0.506 317 L N 0.183 121.330 121.223 -0.126 0.000 2.375 317 L HA 0.005 4.345 4.340 0.001 0.000 0.215 317 L C 2.144 178.996 176.870 -0.029 0.000 1.108 317 L CA 0.922 55.722 54.840 -0.067 0.000 0.830 317 L CB -0.251 41.781 42.059 -0.046 0.000 0.959 317 L HN 0.302 nan 8.230 nan 0.000 0.457 318 V N -5.296 114.605 119.914 -0.022 0.000 3.645 318 V HA 0.281 4.401 4.120 0.001 0.000 0.275 318 V C 0.490 176.588 176.094 0.006 0.000 1.356 318 V CA -0.139 62.158 62.300 -0.005 0.000 1.051 318 V CB -0.093 31.729 31.823 -0.002 0.000 0.828 318 V HN 0.173 nan 8.190 nan 0.000 0.441 319 K N 2.072 122.475 120.400 0.005 0.000 2.604 319 K HA 0.519 4.839 4.320 0.001 0.000 0.247 319 K C -2.947 173.671 176.600 0.029 0.000 0.956 319 K CA -1.778 54.518 56.287 0.015 0.000 0.896 319 K CB 1.937 34.444 32.500 0.011 0.000 1.131 319 K HN 0.090 nan 8.250 nan 0.000 0.440 320 P HA -0.184 nan 4.420 nan 0.000 0.263 320 P C -1.145 176.202 177.300 0.078 0.000 1.168 320 P CA 0.319 63.454 63.100 0.058 0.000 0.759 320 P CB 0.173 31.900 31.700 0.045 0.000 0.782 321 Y N 4.365 124.647 120.300 -0.031 0.000 2.323 321 Y HA 0.502 5.052 4.550 0.001 0.000 0.331 321 Y C -0.521 175.369 175.900 -0.016 0.000 1.092 321 Y CA -0.267 57.813 58.100 -0.034 0.000 1.150 321 Y CB 0.835 39.261 38.460 -0.056 0.000 1.200 321 Y HN 0.178 nan 8.280 nan 0.000 0.472 322 V N 0.000 119.541 119.914 -0.622 0.000 2.409 322 V HA 0.000 4.120 4.120 0.001 0.000 0.244 322 V CA 0.000 62.019 62.300 -0.468 0.000 1.235 322 V CB 0.000 31.706 31.823 -0.195 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556