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 3q08_1_J DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.661 176.600 0.102 0.000 0.988 8 K CA 0.000 56.322 56.287 0.058 0.000 0.838 8 K CB 0.000 32.521 32.500 0.035 0.000 1.064 9 I N 3.910 124.540 120.570 0.100 0.000 2.354 9 I HA 0.243 4.415 4.170 0.004 0.000 0.286 9 I C -0.363 175.787 176.117 0.056 0.000 1.007 9 I CA -0.556 60.814 61.300 0.117 0.000 1.167 9 I CB 1.556 39.598 38.000 0.071 0.000 1.320 9 I HN 0.443 nan 8.210 nan 0.000 0.458 10 E N 5.906 126.143 120.200 0.063 0.000 2.175 10 E HA 0.256 4.608 4.350 0.004 0.000 0.278 10 E C 0.673 177.281 176.600 0.014 0.000 0.969 10 E CA -0.511 55.908 56.400 0.031 0.000 0.796 10 E CB 2.544 32.265 29.700 0.035 0.000 1.104 10 E HN 0.505 nan 8.360 nan 0.000 0.395 11 R N 2.918 123.413 120.500 -0.008 0.000 2.115 11 R HA -0.205 4.138 4.340 0.004 0.000 0.239 11 R C 1.905 178.200 176.300 -0.009 0.000 1.133 11 R CA 2.308 58.395 56.100 -0.022 0.000 0.935 11 R CB -0.635 29.649 30.300 -0.027 0.000 0.853 11 R HN 0.710 nan 8.270 nan 0.000 0.433 12 G N -1.417 107.384 108.800 0.003 0.000 2.501 12 G HA2 -0.211 3.751 3.960 0.004 0.000 0.220 12 G HA3 -0.211 3.751 3.960 0.004 0.000 0.220 12 G C 1.178 176.090 174.900 0.020 0.000 1.114 12 G CA 1.241 46.347 45.100 0.011 0.000 0.757 12 G HN 0.406 nan 8.290 nan 0.000 0.559 13 T N 0.226 114.799 114.554 0.030 0.000 2.866 13 T HA 0.098 4.450 4.350 0.004 0.000 0.250 13 T C 2.224 176.961 174.700 0.061 0.000 1.033 13 T CA 0.409 62.541 62.100 0.054 0.000 1.145 13 T CB -0.035 68.879 68.868 0.076 0.000 0.866 13 T HN 0.199 nan 8.240 nan 0.000 0.434 14 I N 0.916 121.509 120.570 0.039 0.000 2.493 14 I HA 0.022 4.194 4.170 0.004 0.000 0.254 14 I C 1.323 177.413 176.117 -0.045 0.000 1.160 14 I CA 1.039 62.326 61.300 -0.021 0.000 1.445 14 I CB 0.071 37.968 38.000 -0.172 0.000 1.086 14 I HN 0.196 nan 8.210 nan 0.000 0.433 15 L N -0.367 120.838 121.223 -0.030 0.000 2.599 15 L HA -0.010 4.332 4.340 0.004 0.000 0.230 15 L C 1.722 178.577 176.870 -0.025 0.000 1.141 15 L CA 0.396 55.215 54.840 -0.035 0.000 0.877 15 L CB -0.335 41.707 42.059 -0.029 0.000 1.009 15 L HN 0.146 nan 8.230 nan 0.000 0.447 16 T N -2.039 112.514 114.554 -0.002 0.000 2.964 16 T HA 0.108 4.460 4.350 0.004 0.000 0.249 16 T C 0.810 175.519 174.700 0.015 0.000 1.000 16 T CA 0.041 62.147 62.100 0.009 0.000 0.992 16 T CB 0.514 69.395 68.868 0.022 0.000 1.087 16 T HN 0.194 nan 8.240 nan 0.000 0.489 17 Q N 1.855 121.675 119.800 0.033 0.000 2.260 17 Q HA 0.336 4.678 4.340 0.004 0.000 0.238 17 Q C -2.467 173.548 176.000 0.025 0.000 0.948 17 Q CA -2.150 53.682 55.803 0.049 0.000 0.895 17 Q CB 1.061 29.870 28.738 0.119 0.000 1.218 17 Q HN 0.203 nan 8.270 nan 0.000 0.470 18 P HA 0.116 nan 4.420 nan 0.000 0.279 18 P C -0.126 177.169 177.300 -0.008 0.000 1.252 18 P CA 0.082 63.176 63.100 -0.010 0.000 0.811 18 P CB 0.823 32.512 31.700 -0.018 0.000 1.035 19 G N -0.383 108.375 108.800 -0.070 0.000 2.137 19 G HA2 -0.152 3.810 3.960 0.004 0.000 0.237 19 G HA3 -0.152 3.810 3.960 0.004 0.000 0.237 19 G C -0.278 174.519 174.900 -0.173 0.000 1.002 19 G CA -0.188 44.833 45.100 -0.131 0.000 0.702 19 G HN 0.511 nan 8.290 nan 0.000 0.515 20 V N 1.050 120.871 119.914 -0.155 0.000 2.398 20 V HA 0.637 4.759 4.120 0.004 0.000 0.286 20 V C 0.341 176.344 176.094 -0.152 0.000 1.026 20 V CA -0.873 61.352 62.300 -0.125 0.000 0.868 20 V CB 1.017 32.805 31.823 -0.058 0.000 0.982 20 V HN 0.218 nan 8.190 nan 0.000 0.443 21 F N 2.786 122.787 119.950 0.084 0.000 2.443 21 F HA 0.571 5.100 4.527 0.003 0.000 0.353 21 F C 1.087 176.900 175.800 0.021 0.000 1.101 21 F CA -0.118 57.931 58.000 0.083 0.000 1.226 21 F CB 0.981 40.003 39.000 0.036 0.000 1.140 21 F HN 0.520 nan 8.300 nan 0.000 0.557 22 G N 2.248 111.139 108.800 0.152 0.000 2.368 22 G HA2 0.549 4.511 3.960 0.004 0.000 0.320 22 G HA3 0.549 4.511 3.960 0.004 0.000 0.320 22 G C -1.582 173.225 174.900 -0.154 0.000 1.158 22 G CA -0.572 44.336 45.100 -0.320 0.000 0.912 22 G HN 0.481 nan 8.290 nan 0.000 0.456 23 V N 3.234 123.007 119.914 -0.235 0.000 2.349 23 V HA 0.362 4.484 4.120 0.004 0.000 0.284 23 V C -0.779 175.244 176.094 -0.118 0.000 1.014 23 V CA -0.709 61.543 62.300 -0.080 0.000 0.826 23 V CB 0.413 32.216 31.823 -0.032 0.000 1.009 23 V HN 0.603 nan 8.190 nan 0.000 0.431 24 F N 2.421 122.367 119.950 -0.007 0.000 2.411 24 F HA 0.589 5.117 4.527 0.003 0.000 0.350 24 F C 0.798 176.674 175.800 0.127 0.000 1.114 24 F CA -0.253 57.814 58.000 0.113 0.000 1.135 24 F CB 1.758 40.790 39.000 0.054 0.000 1.120 24 F HN 0.343 nan 8.300 nan 0.000 0.495 25 T N 4.095 118.881 114.554 0.386 0.000 3.008 25 T HA 0.363 4.715 4.350 0.004 0.000 0.328 25 T C -0.380 174.450 174.700 0.217 0.000 1.020 25 T CA -0.745 61.480 62.100 0.207 0.000 1.043 25 T CB 0.653 69.636 68.868 0.192 0.000 1.010 25 T HN 0.196 nan 8.240 nan 0.000 0.466 26 M N 3.476 123.107 119.600 0.052 0.000 2.162 26 M HA 0.507 4.990 4.480 0.004 0.000 0.356 26 M C -0.714 175.462 176.300 -0.206 0.000 1.303 26 M CA -0.514 54.812 55.300 0.044 0.000 1.116 26 M CB -0.349 32.247 32.600 -0.007 0.000 1.632 26 M HN 0.445 nan 8.290 nan 0.000 0.469 27 F N 2.060 121.840 119.950 -0.282 0.000 2.480 27 F HA 0.560 5.089 4.527 0.003 0.000 0.329 27 F C 0.284 175.796 175.800 -0.480 0.000 1.091 27 F CA -0.697 57.038 58.000 -0.442 0.000 0.972 27 F CB 1.495 39.910 39.000 -0.976 0.000 1.150 27 F HN 0.363 nan 8.300 nan 0.000 0.467 28 K N 4.436 124.821 120.400 -0.026 0.000 2.358 28 K HA 0.512 4.834 4.320 0.004 0.000 0.260 28 K C -1.147 175.459 176.600 0.010 0.000 0.956 28 K CA -0.547 55.670 56.287 -0.117 0.000 0.834 28 K CB 1.017 33.272 32.500 -0.408 0.000 1.102 28 K HN 0.671 nan 8.250 nan 0.000 0.431 29 L N 4.159 125.384 121.223 0.003 0.000 2.456 29 L HA 0.209 4.551 4.340 0.004 0.000 0.272 29 L C 0.903 177.816 176.870 0.071 0.000 1.189 29 L CA -0.007 54.837 54.840 0.007 0.000 0.846 29 L CB 0.502 42.508 42.059 -0.088 0.000 1.111 29 L HN 0.577 nan 8.230 nan 0.000 0.475 30 R N 3.364 123.935 120.500 0.118 0.000 2.531 30 R HA 0.155 4.497 4.340 0.004 0.000 0.273 30 R C -1.421 174.993 176.300 0.190 0.000 1.070 30 R CA -1.516 54.675 56.100 0.152 0.000 1.112 30 R CB 0.705 31.099 30.300 0.155 0.000 1.049 30 R HN 0.369 nan 8.270 nan 0.000 0.508 31 P HA -0.223 nan 4.420 nan 0.000 0.214 31 P C 0.369 177.771 177.300 0.169 0.000 1.169 31 P CA 1.473 64.660 63.100 0.144 0.000 0.908 31 P CB -0.002 31.758 31.700 0.100 0.000 0.791 32 D N -1.444 119.047 120.400 0.151 0.000 2.403 32 D HA -0.199 4.443 4.640 0.004 0.000 0.227 32 D C 1.742 178.147 176.300 0.175 0.000 0.995 32 D CA 0.347 54.425 54.000 0.130 0.000 0.928 32 D CB -1.398 39.459 40.800 0.095 0.000 0.887 32 D HN 0.446 nan 8.370 nan 0.000 0.529 33 W N 1.978 123.302 121.300 0.041 0.000 2.402 33 W HA -0.107 4.554 4.660 0.003 0.000 0.286 33 W C 0.634 177.169 176.519 0.027 0.000 1.221 33 W CA 0.602 57.970 57.345 0.037 0.000 1.257 33 W CB -0.145 29.351 29.460 0.059 0.000 1.120 33 W HN -0.091 nan 8.180 nan 0.000 0.551 34 N N 1.024 119.715 118.700 -0.015 0.000 2.520 34 N HA -0.110 4.632 4.740 0.004 0.000 0.185 34 N C 1.169 176.585 175.510 -0.156 0.000 1.068 34 N CA 1.165 54.133 53.050 -0.137 0.000 0.911 34 N CB -0.224 38.261 38.487 -0.002 0.000 0.961 34 N HN 0.393 nan 8.380 nan 0.000 0.446 35 K N -0.094 120.239 120.400 -0.111 0.000 2.412 35 K HA 0.191 4.513 4.320 0.004 0.000 0.202 35 K C 0.062 176.601 176.600 -0.102 0.000 1.102 35 K CA -0.096 56.143 56.287 -0.080 0.000 1.027 35 K CB 1.212 33.699 32.500 -0.023 0.000 0.931 35 K HN -0.136 nan 8.250 nan 0.000 0.557 36 V N 4.452 124.280 119.914 -0.143 0.000 2.694 36 V HA -0.012 4.110 4.120 0.004 0.000 0.306 36 V C -2.245 173.716 176.094 -0.222 0.000 1.054 36 V CA -1.058 61.144 62.300 -0.164 0.000 1.161 36 V CB 0.207 31.905 31.823 -0.208 0.000 0.916 36 V HN 0.099 nan 8.190 nan 0.000 0.490 37 P HA 0.014 nan 4.420 nan 0.000 0.263 37 P C -0.273 176.916 177.300 -0.185 0.000 1.195 37 P CA 0.106 63.122 63.100 -0.141 0.000 0.762 37 P CB 0.383 32.027 31.700 -0.092 0.000 0.799 38 V N 3.653 123.460 119.914 -0.178 0.000 2.452 38 V HA 0.235 4.357 4.120 0.004 0.000 0.286 38 V C 0.822 176.849 176.094 -0.112 0.000 0.995 38 V CA 1.977 64.177 62.300 -0.165 0.000 1.116 38 V CB -0.927 30.816 31.823 -0.132 0.000 0.954 38 V HN 0.923 nan 8.190 nan 0.000 0.473 39 A N 4.669 127.425 122.820 -0.106 0.000 3.568 39 A HA -0.079 4.243 4.320 0.004 0.000 0.106 39 A C 1.514 179.060 177.584 -0.063 0.000 1.298 39 A CA 0.559 52.554 52.037 -0.070 0.000 1.176 39 A CB -1.213 17.751 19.000 -0.060 0.000 0.817 39 A HN 0.649 nan 8.150 nan 0.000 0.393 40 E N 0.254 120.413 120.200 -0.067 0.000 2.097 40 E HA -0.257 4.095 4.350 0.004 0.000 0.196 40 E C 2.103 178.671 176.600 -0.053 0.000 1.000 40 E CA 1.680 58.050 56.400 -0.050 0.000 0.804 40 E CB -0.129 29.541 29.700 -0.050 0.000 0.740 40 E HN 0.491 nan 8.360 nan 0.000 0.454 41 R N 0.072 120.478 120.500 -0.155 0.000 2.096 41 R HA -0.160 4.182 4.340 0.004 0.000 0.240 41 R C 2.408 178.684 176.300 -0.040 0.000 1.139 41 R CA 1.678 57.632 56.100 -0.244 0.000 0.952 41 R CB 0.031 30.011 30.300 -0.534 0.000 0.854 41 R HN 0.019 nan 8.270 nan 0.000 0.436 42 K N -0.989 119.380 120.400 -0.051 0.000 2.031 42 K HA -0.014 4.308 4.320 0.004 0.000 0.205 42 K C 1.739 178.345 176.600 0.010 0.000 1.049 42 K CA 1.295 57.575 56.287 -0.011 0.000 0.939 42 K CB -0.287 32.195 32.500 -0.030 0.000 0.717 42 K HN 0.245 nan 8.250 nan 0.000 0.438 43 G N 0.693 109.494 108.800 0.002 0.000 3.262 43 G HA2 0.120 4.082 3.960 0.004 0.000 0.222 43 G HA3 0.120 4.082 3.960 0.004 0.000 0.222 43 G C 1.054 175.969 174.900 0.025 0.000 1.269 43 G CA 0.597 45.702 45.100 0.009 0.000 1.032 43 G HN 0.271 nan 8.290 nan 0.000 0.502 44 A N 0.087 122.938 122.820 0.053 0.000 1.997 44 A HA 0.572 4.894 4.320 0.004 0.000 0.212 44 A C 2.598 180.209 177.584 0.046 0.000 1.178 44 A CA 1.341 53.420 52.037 0.070 0.000 0.698 44 A CB -0.228 18.874 19.000 0.169 0.000 0.842 44 A HN 0.533 nan 8.150 nan 0.000 0.458 45 A N 0.273 123.116 122.820 0.038 0.000 1.877 45 A HA -0.180 4.142 4.320 0.004 0.000 0.216 45 A C 1.905 179.503 177.584 0.023 0.000 1.186 45 A CA 2.135 54.182 52.037 0.017 0.000 0.620 45 A CB -0.516 18.485 19.000 0.001 0.000 0.822 45 A HN 0.455 nan 8.150 nan 0.000 0.443 46 E N -0.087 120.125 120.200 0.020 0.000 2.160 46 E HA -0.193 4.159 4.350 0.004 0.000 0.195 46 E C 1.924 178.543 176.600 0.031 0.000 0.991 46 E CA 1.536 57.949 56.400 0.021 0.000 0.810 46 E CB -0.188 29.520 29.700 0.013 0.000 0.742 46 E HN 0.732 nan 8.360 nan 0.000 0.466 47 E N -0.733 119.485 120.200 0.031 0.000 2.047 47 E HA -0.132 4.220 4.350 0.004 0.000 0.191 47 E C 1.970 178.605 176.600 0.059 0.000 0.987 47 E CA 1.288 57.706 56.400 0.030 0.000 0.799 47 E CB 0.132 29.837 29.700 0.008 0.000 0.752 47 E HN 0.170 nan 8.360 nan 0.000 0.449 48 V N 1.782 121.748 119.914 0.087 0.000 2.343 48 V HA -0.259 3.863 4.120 0.004 0.000 0.247 48 V C 2.528 178.723 176.094 0.168 0.000 1.051 48 V CA 1.919 64.325 62.300 0.177 0.000 1.036 48 V CB -0.550 31.412 31.823 0.232 0.000 0.654 48 V HN 0.263 nan 8.190 nan 0.000 0.451 49 K N 0.192 120.654 120.400 0.103 0.000 2.020 49 K HA -0.256 4.066 4.320 0.004 0.000 0.212 49 K C 2.315 178.970 176.600 0.091 0.000 1.050 49 K CA 1.864 58.199 56.287 0.081 0.000 0.929 49 K CB -0.161 32.365 32.500 0.042 0.000 0.714 49 K HN 0.370 nan 8.250 nan 0.000 0.443 50 K N 0.414 120.860 120.400 0.078 0.000 2.097 50 K HA -0.139 4.183 4.320 0.004 0.000 0.205 50 K C 2.164 178.828 176.600 0.108 0.000 1.050 50 K CA 0.843 57.172 56.287 0.071 0.000 0.938 50 K CB -0.143 32.384 32.500 0.045 0.000 0.718 50 K HN 0.089 nan 8.250 nan 0.000 0.442 51 L N 1.641 122.950 121.223 0.144 0.000 2.046 51 L HA -0.160 4.182 4.340 0.004 0.000 0.208 51 L C 1.906 179.019 176.870 0.405 0.000 1.077 51 L CA 1.488 56.466 54.840 0.230 0.000 0.747 51 L CB -0.190 41.963 42.059 0.158 0.000 0.896 51 L HN 0.121 nan 8.230 nan 0.000 0.432 52 I N -0.769 120.010 120.570 0.348 0.000 2.179 52 I HA -0.287 3.885 4.170 0.004 0.000 0.242 52 I C 2.362 178.580 176.117 0.169 0.000 1.088 52 I CA 1.446 62.913 61.300 0.279 0.000 1.357 52 I CB -0.472 37.617 38.000 0.149 0.000 1.051 52 I HN 0.319 nan 8.210 nan 0.000 0.409 53 E N 0.893 121.164 120.200 0.118 0.000 2.085 53 E HA -0.275 4.077 4.350 0.004 0.000 0.194 53 E C 2.170 178.802 176.600 0.053 0.000 0.994 53 E CA 1.128 57.567 56.400 0.065 0.000 0.801 53 E CB -0.097 29.630 29.700 0.044 0.000 0.743 53 E HN 0.342 nan 8.360 nan 0.000 0.453 54 K N 0.471 120.910 120.400 0.064 0.000 2.063 54 K HA -0.172 4.150 4.320 0.004 0.000 0.208 54 K C 0.745 177.250 176.600 -0.158 0.000 1.048 54 K CA 1.365 57.620 56.287 -0.053 0.000 0.928 54 K CB -0.049 32.405 32.500 -0.077 0.000 0.713 54 K HN 0.219 nan 8.250 nan 0.000 0.442 55 H N -0.084 119.043 119.070 0.095 0.000 2.605 55 H HA 0.167 4.725 4.556 0.003 0.000 0.308 55 H C 0.858 176.183 175.328 -0.005 0.000 1.080 55 H CA -0.131 55.956 56.048 0.066 0.000 1.119 55 H CB 0.586 30.429 29.762 0.134 0.000 1.479 55 H HN 0.123 nan 8.280 nan 0.000 0.537 56 K N 0.307 120.741 120.400 0.057 0.000 2.089 56 K HA -0.172 4.150 4.320 0.004 0.000 0.210 56 K C 0.685 177.299 176.600 0.023 0.000 1.048 56 K CA 1.651 57.952 56.287 0.022 0.000 0.926 56 K CB 0.179 32.686 32.500 0.012 0.000 0.714 56 K HN 0.404 nan 8.250 nan 0.000 0.448 57 D N -0.699 119.721 120.400 0.034 0.000 2.360 57 D HA 0.013 4.655 4.640 0.004 0.000 0.210 57 D C 1.107 177.451 176.300 0.074 0.000 1.047 57 D CA 0.332 54.360 54.000 0.047 0.000 0.854 57 D CB 0.257 41.078 40.800 0.034 0.000 0.936 57 D HN 0.166 nan 8.370 nan 0.000 0.514 58 N N 0.130 118.884 118.700 0.090 0.000 2.436 58 N HA 0.005 4.747 4.740 0.004 0.000 0.178 58 N C 0.826 176.369 175.510 0.055 0.000 1.026 58 N CA 0.492 53.614 53.050 0.120 0.000 0.880 58 N CB 1.263 39.885 38.487 0.226 0.000 1.061 58 N HN 0.112 nan 8.380 nan 0.000 0.434 59 V N -1.605 118.298 119.914 -0.018 0.000 3.159 59 V HA 0.635 4.757 4.120 0.004 0.000 0.308 59 V C -1.162 174.808 176.094 -0.207 0.000 1.190 59 V CA -1.232 60.974 62.300 -0.158 0.000 1.037 59 V CB 2.398 34.045 31.823 -0.293 0.000 1.060 59 V HN -0.069 nan 8.190 nan 0.000 0.437 60 L N 2.255 123.332 121.223 -0.243 0.000 2.307 60 L HA 0.858 5.200 4.340 0.004 0.000 0.284 60 L C -0.700 175.997 176.870 -0.288 0.000 1.023 60 L CA -0.158 54.548 54.840 -0.223 0.000 0.810 60 L CB 1.695 43.648 42.059 -0.177 0.000 1.231 60 L HN 0.706 nan 8.230 nan 0.000 0.423 61 V N 3.945 123.696 119.914 -0.272 0.000 2.555 61 V HA 0.589 4.711 4.120 0.004 0.000 0.302 61 V C -0.826 175.167 176.094 -0.168 0.000 1.038 61 V CA -0.708 61.435 62.300 -0.261 0.000 0.887 61 V CB 1.766 33.400 31.823 -0.315 0.000 0.991 61 V HN 0.709 nan 8.190 nan 0.000 0.434 62 D N 2.988 123.300 120.400 -0.147 0.000 2.575 62 D HA 0.665 5.307 4.640 0.004 0.000 0.236 62 D C -1.296 174.757 176.300 -0.413 0.000 1.075 62 D CA -0.349 53.462 54.000 -0.316 0.000 0.860 62 D CB 3.061 43.701 40.800 -0.266 0.000 1.475 62 D HN 0.346 nan 8.370 nan 0.000 0.474 63 L N 2.319 123.094 121.223 -0.746 0.000 2.436 63 L HA 0.455 4.798 4.340 0.004 0.000 0.268 63 L C -1.933 174.380 176.870 -0.928 0.000 0.974 63 L CA -0.522 53.829 54.840 -0.816 0.000 0.826 63 L CB 1.460 43.067 42.059 -0.753 0.000 1.291 63 L HN 0.297 nan 8.230 nan 0.000 0.406 64 Y N 4.292 124.260 120.300 -0.553 0.000 2.485 64 Y HA 0.631 5.182 4.550 0.003 0.000 0.345 64 Y C -0.613 175.231 175.900 -0.093 0.000 0.998 64 Y CA -1.085 56.810 58.100 -0.342 0.000 1.059 64 Y CB 1.897 40.029 38.460 -0.547 0.000 1.234 64 Y HN 0.518 nan 8.280 nan 0.000 0.461 65 L N 2.675 124.036 121.223 0.229 0.000 2.260 65 L HA 0.403 4.745 4.340 0.004 0.000 0.289 65 L C 0.737 177.772 176.870 0.276 0.000 1.057 65 L CA 0.327 55.304 54.840 0.229 0.000 0.811 65 L CB 0.718 42.889 42.059 0.188 0.000 1.184 65 L HN 0.898 nan 8.230 nan 0.000 0.429 66 T N 0.826 115.547 114.554 0.279 0.000 2.985 66 T HA 0.174 4.526 4.350 0.004 0.000 0.254 66 T C 0.950 175.739 174.700 0.149 0.000 1.021 66 T CA -0.289 61.948 62.100 0.229 0.000 0.957 66 T CB -0.183 68.828 68.868 0.238 0.000 1.047 66 T HN 0.527 nan 8.240 nan 0.000 0.511 67 R N 1.302 121.888 120.500 0.145 0.000 2.480 67 R HA 0.371 4.713 4.340 0.004 0.000 0.303 67 R C 1.361 177.712 176.300 0.085 0.000 0.985 67 R CA 1.531 57.692 56.100 0.101 0.000 1.051 67 R CB -0.568 29.800 30.300 0.113 0.000 0.935 67 R HN 0.525 nan 8.270 nan 0.000 0.410 68 G N 3.286 112.122 108.800 0.060 0.000 2.195 68 G HA2 -0.231 3.731 3.960 0.004 0.000 0.224 68 G HA3 -0.231 3.731 3.960 0.004 0.000 0.224 68 G C 0.319 175.250 174.900 0.051 0.000 0.990 68 G CA 0.168 45.300 45.100 0.053 0.000 0.639 68 G HN 0.572 nan 8.290 nan 0.000 0.514 69 L N -0.397 120.860 121.223 0.056 0.000 3.086 69 L HA 0.473 4.815 4.340 0.004 0.000 0.274 69 L C -0.137 176.746 176.870 0.022 0.000 1.184 69 L CA 0.007 54.874 54.840 0.046 0.000 1.002 69 L CB 0.747 42.850 42.059 0.074 0.000 1.383 69 L HN 0.013 nan 8.230 nan 0.000 0.582 70 E N -0.582 119.625 120.200 0.012 0.000 2.291 70 E HA 0.258 4.610 4.350 0.004 0.000 0.276 70 E C 0.100 176.673 176.600 -0.045 0.000 0.896 70 E CA -0.112 56.278 56.400 -0.017 0.000 0.774 70 E CB 2.130 31.821 29.700 -0.014 0.000 1.227 70 E HN -0.164 nan 8.360 nan 0.000 0.413 71 T N 1.061 115.579 114.554 -0.059 0.000 2.777 71 T HA -0.084 4.268 4.350 0.004 0.000 0.266 71 T C 0.902 175.503 174.700 -0.166 0.000 1.040 71 T CA 1.225 63.276 62.100 -0.083 0.000 1.141 71 T CB -0.019 68.814 68.868 -0.058 0.000 0.868 71 T HN 0.343 nan 8.240 nan 0.000 0.444 72 N N 1.345 119.938 118.700 -0.179 0.000 2.320 72 N HA 0.233 4.975 4.740 0.004 0.000 0.237 72 N C -0.701 174.606 175.510 -0.338 0.000 1.129 72 N CA -0.352 52.491 53.050 -0.345 0.000 0.854 72 N CB 0.501 38.914 38.487 -0.123 0.000 1.083 72 N HN 0.307 nan 8.380 nan 0.000 0.504 73 S N -1.831 113.736 115.700 -0.221 0.000 2.543 73 S HA 0.278 4.750 4.470 0.004 0.000 0.274 73 S C -0.691 173.871 174.600 -0.063 0.000 1.149 73 S CA -0.885 57.227 58.200 -0.146 0.000 0.866 73 S CB 1.881 65.048 63.200 -0.055 0.000 1.111 73 S HN -0.134 nan 8.310 nan 0.000 0.457 74 D N 0.406 120.781 120.400 -0.041 0.000 2.380 74 D HA 0.299 4.941 4.640 0.004 0.000 0.212 74 D C 0.212 176.675 176.300 0.272 0.000 1.021 74 D CA 1.075 55.139 54.000 0.108 0.000 0.884 74 D CB 0.367 41.261 40.800 0.156 0.000 1.001 74 D HN 0.628 nan 8.370 nan 0.000 0.506 75 F N 0.076 120.114 119.950 0.147 0.000 2.678 75 F HA 0.567 5.096 4.527 0.003 0.000 0.308 75 F C -1.669 174.306 175.800 0.291 0.000 1.118 75 F CA -1.761 56.325 58.000 0.143 0.000 0.959 75 F CB 0.890 39.869 39.000 -0.035 0.000 1.305 75 F HN -0.226 nan 8.300 nan 0.000 0.443 76 F N 0.445 120.550 119.950 0.259 0.000 2.599 76 F HA 0.855 5.384 4.527 0.003 0.000 0.311 76 F C -2.167 173.770 175.800 0.227 0.000 1.076 76 F CA -2.044 56.098 58.000 0.238 0.000 0.937 76 F CB 1.375 40.492 39.000 0.195 0.000 1.282 76 F HN 0.464 nan 8.300 nan 0.000 0.460 77 F N 1.987 122.124 119.950 0.312 0.000 2.397 77 F HA 0.610 5.140 4.527 0.004 0.000 0.331 77 F C 0.282 176.131 175.800 0.082 0.000 1.090 77 F CA -0.573 57.482 58.000 0.091 0.000 1.065 77 F CB 1.664 40.705 39.000 0.068 0.000 1.184 77 F HN 0.612 nan 8.300 nan 0.000 0.499 78 R N 4.094 124.677 120.500 0.138 0.000 2.388 78 R HA 0.473 4.815 4.340 0.004 0.000 0.314 78 R C -1.691 174.443 176.300 -0.275 0.000 0.959 78 R CA -0.517 55.414 56.100 -0.282 0.000 0.851 78 R CB 0.440 30.503 30.300 -0.395 0.000 1.168 78 R HN 0.490 nan 8.270 nan 0.000 0.472 79 I N 3.559 123.935 120.570 -0.324 0.000 2.359 79 I HA 0.296 4.468 4.170 0.004 0.000 0.294 79 I C -0.450 175.496 176.117 -0.285 0.000 0.987 79 I CA -0.892 60.236 61.300 -0.287 0.000 1.225 79 I CB 1.426 39.288 38.000 -0.231 0.000 1.366 79 I HN 0.622 nan 8.210 nan 0.000 0.466 80 N N 4.247 122.802 118.700 -0.241 0.000 2.372 80 N HA 0.760 5.502 4.740 0.004 0.000 0.285 80 N C -0.802 174.594 175.510 -0.189 0.000 1.008 80 N CA -0.322 52.623 53.050 -0.174 0.000 0.880 80 N CB 2.329 40.724 38.487 -0.153 0.000 1.239 80 N HN 0.807 nan 8.380 nan 0.000 0.484 81 A N 1.068 123.817 122.820 -0.119 0.000 2.594 81 A HA 0.426 4.748 4.320 0.004 0.000 0.291 81 A C -0.956 176.589 177.584 -0.065 0.000 1.105 81 A CA -0.502 51.460 52.037 -0.125 0.000 0.694 81 A CB 0.506 19.497 19.000 -0.014 0.000 1.291 81 A HN 0.686 nan 8.150 nan 0.000 0.410 82 Y N -0.018 120.364 120.300 0.138 0.000 2.519 82 Y HA 0.178 4.731 4.550 0.004 0.000 0.287 82 Y C 0.471 176.534 175.900 0.271 0.000 1.128 82 Y CA 1.068 59.260 58.100 0.153 0.000 1.282 82 Y CB 0.518 39.029 38.460 0.084 0.000 1.027 82 Y HN 0.640 nan 8.280 nan 0.000 0.551 83 D N -0.903 119.713 120.400 0.359 0.000 2.736 83 D HA 0.139 4.781 4.640 0.004 0.000 0.243 83 D C 0.418 176.746 176.300 0.047 0.000 1.304 83 D CA -0.362 53.780 54.000 0.237 0.000 0.934 83 D CB 1.326 42.221 40.800 0.158 0.000 1.382 83 D HN -0.009 nan 8.370 nan 0.000 0.571 84 L N 4.408 125.468 121.223 -0.272 0.000 2.131 84 L HA 0.042 4.385 4.340 0.004 0.000 0.210 84 L C 1.993 178.748 176.870 -0.191 0.000 1.092 84 L CA 2.414 56.990 54.840 -0.441 0.000 0.759 84 L CB -0.408 41.120 42.059 -0.886 0.000 0.903 84 L HN 0.558 nan 8.230 nan 0.000 0.435 85 A N -0.692 122.053 122.820 -0.126 0.000 1.978 85 A HA -0.235 4.087 4.320 0.004 0.000 0.220 85 A C 2.310 179.886 177.584 -0.013 0.000 1.170 85 A CA 1.989 53.992 52.037 -0.057 0.000 0.636 85 A CB -0.470 18.513 19.000 -0.029 0.000 0.810 85 A HN 0.556 nan 8.150 nan 0.000 0.448 86 K N -0.616 119.790 120.400 0.010 0.000 2.186 86 K HA 0.139 4.461 4.320 0.004 0.000 0.202 86 K C 2.335 178.951 176.600 0.027 0.000 1.052 86 K CA 0.748 57.064 56.287 0.047 0.000 0.965 86 K CB -0.241 32.307 32.500 0.080 0.000 0.746 86 K HN 0.408 nan 8.250 nan 0.000 0.457 87 A N 1.948 124.763 122.820 -0.008 0.000 1.883 87 A HA -0.288 4.034 4.320 0.004 0.000 0.217 87 A C 2.216 179.804 177.584 0.008 0.000 1.186 87 A CA 1.708 53.732 52.037 -0.021 0.000 0.624 87 A CB -0.640 18.333 19.000 -0.045 0.000 0.822 87 A HN 0.365 nan 8.150 nan 0.000 0.444 88 Q N -0.842 118.948 119.800 -0.016 0.000 1.985 88 Q HA -0.207 4.135 4.340 0.004 0.000 0.207 88 Q C 2.129 178.126 176.000 -0.004 0.000 0.996 88 Q CA 2.710 58.507 55.803 -0.011 0.000 0.851 88 Q CB -0.532 28.189 28.738 -0.027 0.000 0.921 88 Q HN 0.591 nan 8.270 nan 0.000 0.418 89 T N 0.881 115.437 114.554 0.004 0.000 2.620 89 T HA -0.258 4.094 4.350 0.004 0.000 0.267 89 T C 1.335 175.995 174.700 -0.067 0.000 1.044 89 T CA 1.840 63.944 62.100 0.006 0.000 1.161 89 T CB -0.679 68.229 68.868 0.067 0.000 0.862 89 T HN 0.444 nan 8.240 nan 0.000 0.438 90 F N 1.035 120.819 119.950 -0.277 0.000 2.134 90 F HA -0.089 4.440 4.527 0.003 0.000 0.299 90 F C 2.193 177.829 175.800 -0.272 0.000 1.097 90 F CA 1.140 58.852 58.000 -0.481 0.000 1.264 90 F CB -0.273 38.396 39.000 -0.551 0.000 1.001 90 F HN -0.011 nan 8.300 nan 0.000 0.479 91 M N 0.158 119.715 119.600 -0.072 0.000 2.117 91 M HA -0.149 4.333 4.480 0.004 0.000 0.262 91 M C 2.345 178.598 176.300 -0.079 0.000 1.065 91 M CA 1.476 56.727 55.300 -0.081 0.000 1.114 91 M CB -1.377 31.261 32.600 0.063 0.000 1.361 91 M HN 0.144 nan 8.290 nan 0.000 0.408 92 R N 0.243 120.702 120.500 -0.067 0.000 2.091 92 R HA -0.155 4.187 4.340 0.004 0.000 0.238 92 R C 1.971 178.211 176.300 -0.100 0.000 1.136 92 R CA 1.586 57.660 56.100 -0.043 0.000 0.959 92 R CB -0.023 30.260 30.300 -0.029 0.000 0.856 92 R HN 0.481 nan 8.270 nan 0.000 0.437 93 E N -0.937 119.149 120.200 -0.190 0.000 2.285 93 E HA -0.161 4.191 4.350 0.004 0.000 0.194 93 E C 1.512 177.936 176.600 -0.294 0.000 0.997 93 E CA 0.555 56.830 56.400 -0.208 0.000 0.845 93 E CB -0.038 29.561 29.700 -0.168 0.000 0.782 93 E HN 0.302 nan 8.360 nan 0.000 0.491 94 F N 2.022 121.621 119.950 -0.585 0.000 2.146 94 F HA -0.105 4.424 4.527 0.003 0.000 0.298 94 F C 1.945 177.584 175.800 -0.269 0.000 1.096 94 F CA 1.341 59.027 58.000 -0.524 0.000 1.275 94 F CB 0.132 38.699 39.000 -0.722 0.000 1.008 94 F HN -0.229 nan 8.300 nan 0.000 0.480 95 R N -0.483 119.870 120.500 -0.244 0.000 2.280 95 R HA -0.027 4.315 4.340 0.004 0.000 0.207 95 R C 2.111 178.272 176.300 -0.233 0.000 1.043 95 R CA 0.907 56.871 56.100 -0.226 0.000 1.006 95 R CB -0.387 29.955 30.300 0.071 0.000 0.885 95 R HN 0.220 nan 8.270 nan 0.000 0.467 96 S N -0.138 115.428 115.700 -0.223 0.000 2.470 96 S HA -0.015 4.457 4.470 0.004 0.000 0.225 96 S C 0.987 175.475 174.600 -0.188 0.000 1.006 96 S CA 0.295 58.400 58.200 -0.157 0.000 0.934 96 S CB 0.215 63.348 63.200 -0.111 0.000 0.778 96 S HN 0.259 nan 8.310 nan 0.000 0.517 97 T N 1.587 115.957 114.554 -0.306 0.000 2.716 97 T HA -0.007 4.346 4.350 0.004 0.000 0.335 97 T C 1.581 176.147 174.700 -0.223 0.000 1.081 97 T CA 0.612 62.536 62.100 -0.294 0.000 1.073 97 T CB 0.463 69.035 68.868 -0.493 0.000 0.993 97 T HN 0.245 nan 8.240 nan 0.000 0.547 98 T N 1.883 116.363 114.554 -0.123 0.000 2.652 98 T HA -0.120 4.232 4.350 0.004 0.000 0.267 98 T C 2.117 176.815 174.700 -0.002 0.000 1.039 98 T CA 1.718 63.813 62.100 -0.008 0.000 1.153 98 T CB -0.356 68.559 68.868 0.079 0.000 0.863 98 T HN 0.512 nan 8.240 nan 0.000 0.428 99 V N 1.502 121.337 119.914 -0.132 0.000 2.343 99 V HA -0.061 4.062 4.120 0.004 0.000 0.247 99 V C 2.917 178.788 176.094 -0.373 0.000 1.051 99 V CA 1.832 63.929 62.300 -0.338 0.000 1.036 99 V CB -1.586 29.987 31.823 -0.417 0.000 0.654 99 V HN 0.579 nan 8.190 nan 0.000 0.451 100 G N -0.110 108.308 108.800 -0.636 0.000 2.448 100 G HA2 -0.228 3.734 3.960 0.004 0.000 0.219 100 G HA3 -0.228 3.734 3.960 0.004 0.000 0.219 100 G C 1.606 176.387 174.900 -0.198 0.000 1.127 100 G CA 0.650 45.393 45.100 -0.595 0.000 0.766 100 G HN 0.516 nan 8.290 nan 0.000 0.552 101 K N -0.250 120.065 120.400 -0.142 0.000 2.432 101 K HA 0.049 4.371 4.320 0.004 0.000 0.196 101 K C 1.066 177.690 176.600 0.041 0.000 1.038 101 K CA 0.584 56.854 56.287 -0.028 0.000 0.986 101 K CB 0.074 32.566 32.500 -0.014 0.000 0.782 101 K HN 0.264 nan 8.250 nan 0.000 0.485 102 N N -0.349 118.375 118.700 0.040 0.000 2.200 102 N HA 0.129 4.871 4.740 0.004 0.000 0.224 102 N C -1.072 174.483 175.510 0.074 0.000 1.179 102 N CA -0.266 52.853 53.050 0.114 0.000 0.877 102 N CB 1.445 40.109 38.487 0.294 0.000 1.072 102 N HN 0.027 nan 8.380 nan 0.000 0.519 103 A N -0.035 122.841 122.820 0.093 0.000 2.435 103 A HA 0.531 4.853 4.320 0.004 0.000 0.304 103 A C -1.439 176.323 177.584 0.296 0.000 1.064 103 A CA -0.765 51.384 52.037 0.187 0.000 0.727 103 A CB 1.353 20.493 19.000 0.233 0.000 1.284 103 A HN -0.021 nan 8.150 nan 0.000 0.415 104 D N 0.963 121.542 120.400 0.298 0.000 2.175 104 D HA 0.398 5.040 4.640 0.004 0.000 0.248 104 D C -0.173 176.277 176.300 0.249 0.000 1.047 104 D CA -0.113 54.048 54.000 0.268 0.000 0.883 104 D CB 1.939 42.897 40.800 0.262 0.000 1.180 104 D HN 0.193 nan 8.370 nan 0.000 0.438 105 V N 2.649 122.566 119.914 0.004 0.000 2.521 105 V HA -0.017 4.105 4.120 0.004 0.000 0.286 105 V C 0.694 176.677 176.094 -0.185 0.000 1.034 105 V CA 0.315 62.446 62.300 -0.282 0.000 1.045 105 V CB 0.223 31.835 31.823 -0.352 0.000 0.974 105 V HN 0.510 nan 8.190 nan 0.000 0.480 106 F N 1.393 121.196 119.950 -0.244 0.000 2.717 106 F HA 0.377 4.907 4.527 0.004 0.000 0.297 106 F C 1.134 176.851 175.800 -0.138 0.000 1.113 106 F CA 0.232 58.142 58.000 -0.149 0.000 1.319 106 F CB 0.757 39.689 39.000 -0.114 0.000 1.097 106 F HN 0.413 nan 8.300 nan 0.000 0.595 107 E N -0.331 119.844 120.200 -0.043 0.000 2.388 107 E HA 0.292 4.644 4.350 0.004 0.000 0.289 107 E C -1.326 175.234 176.600 -0.068 0.000 0.944 107 E CA -0.124 56.244 56.400 -0.053 0.000 0.792 107 E CB 2.242 31.924 29.700 -0.031 0.000 1.239 107 E HN -0.178 nan 8.360 nan 0.000 0.412 108 T N 2.808 117.333 114.554 -0.049 0.000 2.881 108 T HA 0.620 4.972 4.350 0.004 0.000 0.290 108 T C -0.261 174.448 174.700 0.015 0.000 1.000 108 T CA -0.556 61.538 62.100 -0.010 0.000 0.978 108 T CB 0.984 69.835 68.868 -0.029 0.000 0.997 108 T HN 0.220 nan 8.240 nan 0.000 0.443 109 L N 2.859 124.124 121.223 0.071 0.000 2.372 109 L HA 0.606 4.948 4.340 0.004 0.000 0.274 109 L C -0.704 176.240 176.870 0.124 0.000 0.988 109 L CA -1.029 53.850 54.840 0.064 0.000 0.833 109 L CB 1.843 43.904 42.059 0.002 0.000 1.236 109 L HN 0.380 nan 8.230 nan 0.000 0.410 110 V N 2.224 122.189 119.914 0.085 0.000 2.472 110 V HA 0.899 5.021 4.120 0.004 0.000 0.290 110 V C 0.509 176.695 176.094 0.153 0.000 1.037 110 V CA -0.223 62.142 62.300 0.109 0.000 0.908 110 V CB 1.487 33.349 31.823 0.065 0.000 0.985 110 V HN 0.892 nan 8.190 nan 0.000 0.454 111 G N 2.305 111.239 108.800 0.223 0.000 2.645 111 G HA2 0.638 4.600 3.960 0.004 0.000 0.292 111 G HA3 0.638 4.600 3.960 0.004 0.000 0.292 111 G C -1.972 173.173 174.900 0.408 0.000 1.415 111 G CA -0.517 44.761 45.100 0.298 0.000 0.785 111 G HN 0.681 nan 8.290 nan 0.000 0.483 112 V N -0.563 119.571 119.914 0.367 0.000 2.841 112 V HA 0.706 4.828 4.120 0.004 0.000 0.310 112 V C 0.144 176.385 176.094 0.247 0.000 1.090 112 V CA -0.436 61.976 62.300 0.186 0.000 0.930 112 V CB 2.146 33.902 31.823 -0.112 0.000 1.014 112 V HN 0.919 nan 8.190 nan 0.000 0.425 113 T N 6.483 121.113 114.554 0.126 0.000 2.930 113 T HA 0.363 4.715 4.350 0.004 0.000 0.306 113 T C -0.330 174.388 174.700 0.031 0.000 1.045 113 T CA 0.185 62.323 62.100 0.062 0.000 1.134 113 T CB 0.209 69.055 68.868 -0.036 0.000 0.961 113 T HN 0.708 nan 8.240 nan 0.000 0.545 114 K N 2.722 123.150 120.400 0.047 0.000 2.466 114 K HA 0.540 4.862 4.320 0.004 0.000 0.260 114 K C -2.561 174.009 176.600 -0.051 0.000 1.011 114 K CA -1.984 54.240 56.287 -0.105 0.000 0.871 114 K CB 0.998 33.268 32.500 -0.384 0.000 1.404 114 K HN 0.307 nan 8.250 nan 0.000 0.450 115 P HA 0.083 nan 4.420 nan 0.000 0.271 115 P C -0.441 176.844 177.300 -0.024 0.000 1.233 115 P CA -0.294 62.786 63.100 -0.032 0.000 0.789 115 P CB 0.363 32.041 31.700 -0.038 0.000 0.951 116 L N 2.181 123.409 121.223 0.008 0.000 2.525 116 L HA -0.026 4.316 4.340 0.004 0.000 0.278 116 L C 1.593 178.443 176.870 -0.033 0.000 1.218 116 L CA 0.307 55.164 54.840 0.029 0.000 0.878 116 L CB -0.098 41.992 42.059 0.051 0.000 1.127 116 L HN 0.368 nan 8.230 nan 0.000 0.492 117 N N 1.118 119.768 118.700 -0.083 0.000 2.415 117 N HA -0.007 4.735 4.740 0.004 0.000 0.174 117 N C 0.739 176.002 175.510 -0.411 0.000 1.048 117 N CA 0.875 53.729 53.050 -0.326 0.000 0.895 117 N CB 0.395 38.545 38.487 -0.561 0.000 1.036 117 N HN 0.547 nan 8.380 nan 0.000 0.449 118 Y N 0.040 120.388 120.300 0.080 0.000 2.817 118 Y HA 0.363 4.915 4.550 0.003 0.000 0.257 118 Y C 0.944 176.878 175.900 0.058 0.000 1.055 118 Y CA -0.237 57.902 58.100 0.066 0.000 1.319 118 Y CB 0.354 38.858 38.460 0.074 0.000 1.481 118 Y HN -0.175 nan 8.280 nan 0.000 0.471 119 I N 2.359 123.069 120.570 0.234 0.000 3.184 119 I HA 0.141 4.313 4.170 0.004 0.000 0.311 119 I C 0.439 176.620 176.117 0.106 0.000 1.243 119 I CA -0.113 61.280 61.300 0.154 0.000 1.393 119 I CB -1.988 36.103 38.000 0.152 0.000 1.471 119 I HN 0.102 nan 8.210 nan 0.000 0.540 120 S N 0.294 116.047 115.700 0.088 0.000 2.672 120 S HA 0.340 4.812 4.470 0.004 0.000 0.276 120 S C 1.203 175.833 174.600 0.051 0.000 1.207 120 S CA -0.660 57.575 58.200 0.058 0.000 1.002 120 S CB 2.368 65.591 63.200 0.038 0.000 0.998 120 S HN 0.375 nan 8.310 nan 0.000 0.542 121 K N 0.492 120.916 120.400 0.040 0.000 2.020 121 K HA -0.214 4.108 4.320 0.004 0.000 0.212 121 K C 1.298 177.917 176.600 0.031 0.000 1.050 121 K CA 2.200 58.508 56.287 0.034 0.000 0.929 121 K CB -0.418 32.098 32.500 0.027 0.000 0.714 121 K HN 0.675 nan 8.250 nan 0.000 0.443 122 D N 0.153 120.569 120.400 0.027 0.000 2.104 122 D HA -0.139 4.503 4.640 0.004 0.000 0.194 122 D C 1.750 178.069 176.300 0.031 0.000 0.994 122 D CA 1.426 55.441 54.000 0.024 0.000 0.830 122 D CB 0.113 40.924 40.800 0.018 0.000 0.959 122 D HN 0.270 nan 8.370 nan 0.000 0.452 123 K N -0.736 119.689 120.400 0.042 0.000 2.242 123 K HA 0.097 4.419 4.320 0.004 0.000 0.200 123 K C 0.783 177.418 176.600 0.058 0.000 1.050 123 K CA 0.295 56.613 56.287 0.052 0.000 0.981 123 K CB 0.548 33.090 32.500 0.069 0.000 0.795 123 K HN -0.153 nan 8.250 nan 0.000 0.477 124 S N 0.891 116.628 115.700 0.062 0.000 2.407 124 S HA 0.219 4.691 4.470 0.004 0.000 0.166 124 S C -2.306 172.326 174.600 0.053 0.000 1.445 124 S CA -1.363 56.874 58.200 0.060 0.000 1.260 124 S CB 0.472 63.718 63.200 0.078 0.000 1.401 124 S HN -0.089 nan 8.310 nan 0.000 0.379 125 P HA -0.057 nan 4.420 nan 0.000 0.217 125 P C 1.611 178.934 177.300 0.038 0.000 1.148 125 P CA 1.444 64.567 63.100 0.038 0.000 0.828 125 P CB -0.237 31.481 31.700 0.030 0.000 0.783 126 G N 0.027 108.849 108.800 0.037 0.000 2.394 126 G HA2 -0.157 3.805 3.960 0.004 0.000 0.214 126 G HA3 -0.157 3.805 3.960 0.004 0.000 0.214 126 G C 1.604 176.528 174.900 0.040 0.000 1.176 126 G CA 0.378 45.499 45.100 0.034 0.000 0.786 126 G HN 0.242 nan 8.290 nan 0.000 0.533 127 L N 0.708 121.960 121.223 0.049 0.000 2.240 127 L HA 0.025 4.367 4.340 0.004 0.000 0.211 127 L C 2.651 179.559 176.870 0.064 0.000 1.106 127 L CA 0.629 55.504 54.840 0.058 0.000 0.793 127 L CB -0.297 41.803 42.059 0.068 0.000 0.927 127 L HN 0.249 nan 8.230 nan 0.000 0.446 128 N N 1.028 119.765 118.700 0.062 0.000 2.120 128 N HA -0.199 4.543 4.740 0.004 0.000 0.188 128 N C 1.871 177.414 175.510 0.055 0.000 1.024 128 N CA 1.604 54.692 53.050 0.063 0.000 0.852 128 N CB 0.140 38.663 38.487 0.059 0.000 1.003 128 N HN 0.291 nan 8.380 nan 0.000 0.424 129 A N 0.551 123.398 122.820 0.046 0.000 1.883 129 A HA -0.040 4.282 4.320 0.004 0.000 0.217 129 A C 2.401 180.011 177.584 0.043 0.000 1.186 129 A CA 2.019 54.080 52.037 0.040 0.000 0.624 129 A CB -1.485 17.535 19.000 0.033 0.000 0.822 129 A HN 0.493 nan 8.150 nan 0.000 0.444 130 G N -0.472 108.355 108.800 0.045 0.000 2.432 130 G HA2 -0.116 3.846 3.960 0.004 0.000 0.219 130 G HA3 -0.116 3.846 3.960 0.004 0.000 0.219 130 G C 1.475 176.408 174.900 0.055 0.000 1.135 130 G CA 1.272 46.399 45.100 0.045 0.000 0.767 130 G HN 0.591 nan 8.290 nan 0.000 0.550 131 L N 1.337 122.599 121.223 0.065 0.000 2.095 131 L HA 0.118 4.460 4.340 0.004 0.000 0.204 131 L C 2.816 179.731 176.870 0.074 0.000 1.080 131 L CA 2.490 57.377 54.840 0.078 0.000 0.759 131 L CB -0.313 41.798 42.059 0.088 0.000 0.914 131 L HN 0.232 nan 8.230 nan 0.000 0.439 132 S N -1.835 113.903 115.700 0.063 0.000 2.486 132 S HA 0.018 4.490 4.470 0.004 0.000 0.220 132 S C 1.479 176.111 174.600 0.054 0.000 1.011 132 S CA 0.310 58.545 58.200 0.058 0.000 0.921 132 S CB -0.689 62.541 63.200 0.050 0.000 0.785 132 S HN 0.553 nan 8.310 nan 0.000 0.517 133 S N 1.121 116.851 115.700 0.050 0.000 2.519 133 S HA 0.719 5.191 4.470 0.004 0.000 0.245 133 S C 0.023 174.652 174.600 0.048 0.000 1.152 133 S CA -0.356 57.870 58.200 0.045 0.000 1.175 133 S CB -0.177 63.044 63.200 0.036 0.000 0.829 133 S HN 0.667 nan 8.310 nan 0.000 0.472 134 A N 1.342 124.198 122.820 0.061 0.000 2.330 134 A HA 0.763 5.085 4.320 0.004 0.000 0.313 134 A C -0.042 177.594 177.584 0.086 0.000 1.124 134 A CA -0.578 51.500 52.037 0.067 0.000 0.774 134 A CB 1.560 20.605 19.000 0.075 0.000 1.198 134 A HN 0.531 nan 8.150 nan 0.000 0.465 135 T N 0.662 115.266 114.554 0.083 0.000 2.907 135 T HA 0.568 4.920 4.350 0.004 0.000 0.292 135 T C -0.920 173.861 174.700 0.135 0.000 1.043 135 T CA -0.432 61.733 62.100 0.110 0.000 1.003 135 T CB 0.971 69.889 68.868 0.083 0.000 1.084 135 T HN 0.630 nan 8.240 nan 0.000 0.483 136 Y N 2.421 122.753 120.300 0.053 0.000 2.319 136 Y HA 0.552 5.104 4.550 0.003 0.000 0.328 136 Y C 0.048 175.974 175.900 0.044 0.000 1.133 136 Y CA 0.327 58.462 58.100 0.057 0.000 1.265 136 Y CB 0.869 39.369 38.460 0.068 0.000 1.218 136 Y HN 0.697 nan 8.280 nan 0.000 0.508 137 S N 3.866 119.255 115.700 -0.519 0.000 2.521 137 S HA 0.744 5.216 4.470 0.004 0.000 0.295 137 S C -0.244 174.074 174.600 -0.470 0.000 1.098 137 S CA -0.027 57.970 58.200 -0.337 0.000 0.999 137 S CB 1.197 64.274 63.200 -0.206 0.000 1.034 137 S HN 1.367 nan 8.310 nan 0.000 0.483 138 G N 4.233 112.924 108.800 -0.182 0.000 2.627 138 G HA2 -0.120 3.842 3.960 0.004 0.000 0.214 138 G HA3 -0.120 3.842 3.960 0.004 0.000 0.214 138 G C -3.024 171.893 174.900 0.029 0.000 1.331 138 G CA -1.007 44.037 45.100 -0.094 0.000 0.891 138 G HN 0.591 nan 8.290 nan 0.000 0.539 139 P HA 0.402 nan 4.420 nan 0.000 0.263 139 P C 0.500 177.923 177.300 0.205 0.000 1.175 139 P CA 0.947 64.109 63.100 0.103 0.000 0.761 139 P CB 0.066 31.814 31.700 0.080 0.000 0.794 140 A N 6.355 129.264 122.820 0.150 0.000 2.584 140 A HA 0.172 4.494 4.320 0.004 0.000 0.239 140 A C -1.605 176.027 177.584 0.081 0.000 1.043 140 A CA -0.761 51.346 52.037 0.116 0.000 0.756 140 A CB -1.265 17.758 19.000 0.039 0.000 0.963 140 A HN 0.461 nan 8.150 nan 0.000 0.511 141 P HA 0.114 nan 4.420 nan 0.000 0.267 141 P C 0.081 177.338 177.300 -0.073 0.000 1.205 141 P CA 0.086 63.204 63.100 0.030 0.000 0.765 141 P CB 0.744 32.425 31.700 -0.032 0.000 0.828 142 R N 1.676 122.084 120.500 -0.153 0.000 2.223 142 R HA 0.104 4.446 4.340 0.004 0.000 0.198 142 R C 0.129 176.125 176.300 -0.507 0.000 0.984 142 R CA 0.673 56.523 56.100 -0.417 0.000 1.018 142 R CB 0.081 29.985 30.300 -0.660 0.000 0.945 142 R HN 0.521 nan 8.270 nan 0.000 0.479 143 Y N -0.874 119.392 120.300 -0.058 0.000 2.429 143 Y HA 0.406 4.957 4.550 0.003 0.000 0.342 143 Y C -0.187 175.650 175.900 -0.106 0.000 1.004 143 Y CA -1.021 57.037 58.100 -0.070 0.000 1.075 143 Y CB 1.853 40.255 38.460 -0.097 0.000 1.214 143 Y HN -0.347 nan 8.280 nan 0.000 0.455 144 V N 5.109 125.071 119.914 0.081 0.000 2.667 144 V HA 0.639 4.761 4.120 0.004 0.000 0.308 144 V C -0.985 175.020 176.094 -0.149 0.000 1.048 144 V CA -0.784 61.462 62.300 -0.091 0.000 0.928 144 V CB 1.326 33.093 31.823 -0.094 0.000 1.004 144 V HN 0.611 nan 8.190 nan 0.000 0.444 145 I N 6.147 126.549 120.570 -0.280 0.000 2.533 145 I HA 0.520 4.692 4.170 0.004 0.000 0.290 145 I C -0.835 175.193 176.117 -0.149 0.000 1.056 145 I CA -0.771 60.401 61.300 -0.213 0.000 1.057 145 I CB 1.673 39.486 38.000 -0.312 0.000 1.240 145 I HN 0.230 nan 8.210 nan 0.000 0.423 146 V N 6.961 126.771 119.914 -0.173 0.000 2.444 146 V HA 0.511 4.633 4.120 0.004 0.000 0.294 146 V C -0.152 175.830 176.094 -0.187 0.000 1.022 146 V CA -0.347 61.830 62.300 -0.205 0.000 0.850 146 V CB 2.459 34.078 31.823 -0.340 0.000 0.992 146 V HN 0.519 nan 8.190 nan 0.000 0.426 147 I N 7.637 128.135 120.570 -0.120 0.000 2.476 147 I HA 0.365 4.537 4.170 0.004 0.000 0.281 147 I C -2.514 173.545 176.117 -0.097 0.000 1.040 147 I CA -1.902 59.334 61.300 -0.107 0.000 1.094 147 I CB 2.698 40.656 38.000 -0.070 0.000 1.219 147 I HN 0.418 nan 8.210 nan 0.000 0.450 148 P HA 0.179 nan 4.420 nan 0.000 0.276 148 P C -0.728 176.596 177.300 0.040 0.000 1.230 148 P CA -0.136 62.939 63.100 -0.043 0.000 0.776 148 P CB 1.422 33.088 31.700 -0.058 0.000 0.888 149 V N 3.769 123.768 119.914 0.142 0.000 2.540 149 V HA 0.481 4.603 4.120 0.004 0.000 0.302 149 V C 0.133 176.403 176.094 0.293 0.000 1.035 149 V CA -0.552 61.889 62.300 0.235 0.000 0.873 149 V CB 1.744 33.741 31.823 0.291 0.000 0.992 149 V HN 0.486 nan 8.190 nan 0.000 0.428 150 K N 3.837 124.382 120.400 0.243 0.000 2.397 150 K HA 0.631 4.953 4.320 0.004 0.000 0.253 150 K C -0.796 175.973 176.600 0.281 0.000 0.932 150 K CA -0.633 55.790 56.287 0.227 0.000 0.795 150 K CB 1.814 34.407 32.500 0.156 0.000 1.159 150 K HN 0.645 nan 8.250 nan 0.000 0.424 151 K N 1.891 122.478 120.400 0.312 0.000 2.123 151 K HA 0.263 4.585 4.320 0.004 0.000 0.248 151 K C -0.126 176.651 176.600 0.296 0.000 0.969 151 K CA -1.099 55.285 56.287 0.161 0.000 0.882 151 K CB 0.913 33.217 32.500 -0.326 0.000 1.080 151 K HN 0.782 nan 8.250 nan 0.000 0.441 152 N N -0.039 118.816 118.700 0.258 0.000 2.405 152 N HA 0.139 4.881 4.740 0.004 0.000 0.269 152 N C 0.547 176.302 175.510 0.408 0.000 1.249 152 N CA -0.107 53.130 53.050 0.311 0.000 0.974 152 N CB 0.315 38.949 38.487 0.246 0.000 1.204 152 N HN 0.498 nan 8.380 nan 0.000 0.565 153 A N -0.380 122.645 122.820 0.341 0.000 1.933 153 A HA -0.153 4.169 4.320 0.004 0.000 0.218 153 A C 1.820 179.566 177.584 0.270 0.000 1.175 153 A CA 1.165 53.399 52.037 0.329 0.000 0.628 153 A CB -0.778 18.347 19.000 0.210 0.000 0.814 153 A HN 0.747 nan 8.150 nan 0.000 0.444 154 E N -0.779 119.565 120.200 0.241 0.000 2.118 154 E HA -0.220 4.132 4.350 0.004 0.000 0.195 154 E C 1.818 178.460 176.600 0.071 0.000 0.992 154 E CA 1.160 57.681 56.400 0.202 0.000 0.804 154 E CB -0.424 29.471 29.700 0.325 0.000 0.741 154 E HN 0.926 nan 8.360 nan 0.000 0.458 155 W N 0.447 121.624 121.300 -0.204 0.000 2.353 155 W HA -0.216 4.447 4.660 0.004 0.000 0.319 155 W C 1.543 177.806 176.519 -0.426 0.000 1.207 155 W CA 1.083 58.006 57.345 -0.703 0.000 1.291 155 W CB -0.903 28.024 29.460 -0.888 0.000 1.159 155 W HN 0.089 nan 8.180 nan 0.000 0.478 156 W N 1.073 122.395 121.300 0.035 0.000 2.421 156 W HA -0.167 4.495 4.660 0.003 0.000 0.270 156 W C 1.959 178.400 176.519 -0.130 0.000 1.233 156 W CA 1.141 58.462 57.345 -0.039 0.000 1.226 156 W CB -0.804 28.728 29.460 0.120 0.000 1.121 156 W HN -0.035 nan 8.180 nan 0.000 0.579 157 N N -0.391 118.363 118.700 0.089 0.000 2.446 157 N HA 0.013 4.755 4.740 0.004 0.000 0.179 157 N C 0.633 176.086 175.510 -0.095 0.000 1.054 157 N CA 0.533 53.595 53.050 0.019 0.000 0.905 157 N CB -0.152 38.367 38.487 0.053 0.000 0.973 157 N HN -0.030 nan 8.380 nan 0.000 0.448 158 M N 0.586 120.036 119.600 -0.250 0.000 2.250 158 M HA 0.050 4.532 4.480 0.004 0.000 0.325 158 M C 0.808 176.945 176.300 -0.271 0.000 1.084 158 M CA -0.186 54.932 55.300 -0.303 0.000 1.161 158 M CB 0.496 32.780 32.600 -0.526 0.000 1.481 158 M HN 0.085 nan 8.290 nan 0.000 0.449 159 S N 1.529 117.114 115.700 -0.192 0.000 2.584 159 S HA 0.178 4.650 4.470 0.004 0.000 0.270 159 S C -2.049 172.464 174.600 -0.146 0.000 1.346 159 S CA -1.126 56.998 58.200 -0.128 0.000 1.018 159 S CB 0.206 63.354 63.200 -0.086 0.000 0.899 159 S HN 0.475 nan 8.310 nan 0.000 0.542 160 P HA 0.013 nan 4.420 nan 0.000 0.223 160 P C 0.887 178.188 177.300 0.002 0.000 1.151 160 P CA 0.893 63.997 63.100 0.007 0.000 0.787 160 P CB -0.002 31.724 31.700 0.044 0.000 0.788 161 E N 0.139 120.319 120.200 -0.032 0.000 2.077 161 E HA -0.172 4.180 4.350 0.004 0.000 0.193 161 E C 1.941 178.495 176.600 -0.077 0.000 0.989 161 E CA 1.233 57.614 56.400 -0.031 0.000 0.800 161 E CB -0.651 29.031 29.700 -0.029 0.000 0.746 161 E HN 0.414 nan 8.360 nan 0.000 0.452 162 E N 0.153 120.270 120.200 -0.139 0.000 2.046 162 E HA -0.089 4.263 4.350 0.004 0.000 0.190 162 E C 2.172 178.591 176.600 -0.301 0.000 0.982 162 E CA 0.708 56.993 56.400 -0.192 0.000 0.800 162 E CB -0.045 29.520 29.700 -0.224 0.000 0.756 162 E HN 0.142 nan 8.360 nan 0.000 0.449 163 R N 0.536 120.759 120.500 -0.461 0.000 2.075 163 R HA -0.125 4.217 4.340 0.004 0.000 0.232 163 R C 2.564 178.575 176.300 -0.482 0.000 1.126 163 R CA 0.889 56.562 56.100 -0.713 0.000 0.963 163 R CB -0.537 29.217 30.300 -0.910 0.000 0.858 163 R HN 0.116 nan 8.270 nan 0.000 0.435 164 L N 2.081 123.150 121.223 -0.256 0.000 2.013 164 L HA -0.255 4.087 4.340 0.004 0.000 0.212 164 L C 2.324 179.131 176.870 -0.104 0.000 1.073 164 L CA 1.974 56.740 54.840 -0.124 0.000 0.753 164 L CB -0.522 41.600 42.059 0.105 0.000 0.890 164 L HN 0.059 nan 8.230 nan 0.000 0.432 165 K N -0.996 119.358 120.400 -0.078 0.000 2.074 165 K HA -0.226 4.096 4.320 0.004 0.000 0.209 165 K C 1.851 178.437 176.600 -0.023 0.000 1.048 165 K CA 1.796 58.060 56.287 -0.038 0.000 0.926 165 K CB -0.126 32.354 32.500 -0.033 0.000 0.713 165 K HN 0.405 nan 8.250 nan 0.000 0.444 166 E N 0.086 120.267 120.200 -0.032 0.000 2.216 166 E HA -0.088 4.264 4.350 0.004 0.000 0.192 166 E C 1.917 178.537 176.600 0.033 0.000 0.988 166 E CA 0.742 57.173 56.400 0.051 0.000 0.834 166 E CB -0.037 29.782 29.700 0.198 0.000 0.772 166 E HN 0.371 nan 8.360 nan 0.000 0.479 167 M N 0.319 119.876 119.600 -0.071 0.000 2.349 167 M HA -0.019 4.463 4.480 0.004 0.000 0.266 167 M C 1.742 178.073 176.300 0.051 0.000 1.076 167 M CA 0.944 56.194 55.300 -0.084 0.000 1.126 167 M CB -0.670 31.738 32.600 -0.320 0.000 1.392 167 M HN 0.088 nan 8.290 nan 0.000 0.440 168 E N -0.315 119.905 120.200 0.033 0.000 2.153 168 E HA -0.125 4.227 4.350 0.004 0.000 0.194 168 E C 2.072 178.710 176.600 0.065 0.000 0.988 168 E CA 0.972 57.407 56.400 0.059 0.000 0.811 168 E CB 0.080 29.804 29.700 0.041 0.000 0.746 168 E HN 0.240 nan 8.360 nan 0.000 0.466 169 V N 0.265 120.215 119.914 0.061 0.000 2.488 169 V HA -0.220 3.902 4.120 0.004 0.000 0.246 169 V C 2.132 178.267 176.094 0.068 0.000 1.046 169 V CA 1.983 64.314 62.300 0.052 0.000 1.053 169 V CB -0.483 31.364 31.823 0.041 0.000 0.679 169 V HN 0.336 nan 8.190 nan 0.000 0.458 170 H N 0.842 119.909 119.070 -0.005 0.000 2.319 170 H HA -0.177 4.381 4.556 0.004 0.000 0.299 170 H C 2.273 177.613 175.328 0.020 0.000 1.092 170 H CA 2.503 58.549 56.048 -0.004 0.000 1.302 170 H CB -0.114 29.633 29.762 -0.024 0.000 1.373 170 H HN 0.378 nan 8.280 nan 0.000 0.497 171 T N -0.813 113.822 114.554 0.135 0.000 2.896 171 T HA -0.087 4.265 4.350 0.004 0.000 0.263 171 T C 1.907 176.636 174.700 0.048 0.000 1.050 171 T CA 1.357 63.517 62.100 0.099 0.000 1.140 171 T CB -0.317 68.642 68.868 0.151 0.000 0.877 171 T HN 0.450 nan 8.240 nan 0.000 0.457 172 T N 2.673 117.252 114.554 0.042 0.000 2.652 172 T HA -0.066 4.286 4.350 0.004 0.000 0.267 172 T C -0.301 174.417 174.700 0.030 0.000 1.039 172 T CA 1.248 63.369 62.100 0.034 0.000 1.153 172 T CB -1.174 67.712 68.868 0.029 0.000 0.863 172 T HN 0.425 nan 8.240 nan 0.000 0.428 173 P HA 0.124 nan 4.420 nan 0.000 0.255 173 P C 0.948 178.312 177.300 0.107 0.000 1.248 173 P CA 0.801 63.928 63.100 0.046 0.000 0.807 173 P CB -0.181 31.540 31.700 0.034 0.000 1.150 174 T N -3.457 111.137 114.554 0.066 0.000 3.037 174 T HA 0.150 4.502 4.350 0.004 0.000 0.252 174 T C 1.913 176.710 174.700 0.161 0.000 1.073 174 T CA -0.057 62.117 62.100 0.123 0.000 1.091 174 T CB -0.825 68.001 68.868 -0.069 0.000 0.935 174 T HN -0.037 nan 8.240 nan 0.000 0.488 175 L N 1.150 122.434 121.223 0.101 0.000 2.079 175 L HA -0.062 4.280 4.340 0.004 0.000 0.210 175 L C 3.180 180.097 176.870 0.079 0.000 1.081 175 L CA 1.413 56.310 54.840 0.094 0.000 0.752 175 L CB -0.700 41.399 42.059 0.067 0.000 0.896 175 L HN 0.405 nan 8.230 nan 0.000 0.433 176 A N -1.115 121.729 122.820 0.039 0.000 2.070 176 A HA -0.210 4.112 4.320 0.004 0.000 0.220 176 A C 1.752 179.272 177.584 -0.107 0.000 1.159 176 A CA 1.141 53.143 52.037 -0.059 0.000 0.656 176 A CB -0.667 18.248 19.000 -0.143 0.000 0.800 176 A HN 0.443 nan 8.150 nan 0.000 0.453 177 Y N -0.382 119.925 120.300 0.011 0.000 2.529 177 Y HA 0.172 4.724 4.550 0.003 0.000 0.290 177 Y C 1.699 177.648 175.900 0.080 0.000 1.177 177 Y CA 0.216 58.333 58.100 0.028 0.000 1.305 177 Y CB -0.131 38.331 38.460 0.004 0.000 1.047 177 Y HN 0.208 nan 8.280 nan 0.000 0.522 178 L N -0.612 120.726 121.223 0.192 0.000 2.376 178 L HA -0.117 4.225 4.340 0.004 0.000 0.219 178 L C 2.127 179.107 176.870 0.184 0.000 1.133 178 L CA 0.601 55.567 54.840 0.209 0.000 0.816 178 L CB -0.391 41.772 42.059 0.172 0.000 0.933 178 L HN 0.230 nan 8.230 nan 0.000 0.449 179 V N -4.041 115.906 119.914 0.055 0.000 2.970 179 V HA -0.048 4.074 4.120 0.004 0.000 0.260 179 V C 1.673 177.600 176.094 -0.279 0.000 1.100 179 V CA 1.450 63.691 62.300 -0.099 0.000 1.122 179 V CB -0.507 31.244 31.823 -0.121 0.000 0.721 179 V HN 0.381 nan 8.190 nan 0.000 0.483 180 N N -0.330 118.362 118.700 -0.013 0.000 2.407 180 N HA 0.264 5.006 4.740 0.004 0.000 0.182 180 N C -0.018 175.737 175.510 0.410 0.000 1.079 180 N CA 0.547 53.645 53.050 0.079 0.000 0.882 180 N CB 1.373 39.966 38.487 0.177 0.000 1.106 180 N HN 0.429 nan 8.380 nan 0.000 0.461 181 V N 0.949 121.156 119.914 0.488 0.000 2.733 181 V HA 0.350 4.472 4.120 0.004 0.000 0.306 181 V C -0.547 175.795 176.094 0.414 0.000 1.084 181 V CA -0.922 61.640 62.300 0.438 0.000 0.905 181 V CB 2.753 34.812 31.823 0.392 0.000 1.010 181 V HN -0.112 nan 8.190 nan 0.000 0.424 182 K N 3.691 124.254 120.400 0.272 0.000 2.156 182 K HA 0.831 5.153 4.320 0.004 0.000 0.250 182 K C -0.495 176.260 176.600 0.257 0.000 0.955 182 K CA -0.867 55.527 56.287 0.179 0.000 0.855 182 K CB 2.037 34.523 32.500 -0.024 0.000 1.101 182 K HN 0.810 nan 8.250 nan 0.000 0.434 183 R N 0.682 121.302 120.500 0.199 0.000 2.740 183 R HA 0.542 4.884 4.340 0.004 0.000 0.273 183 R C -1.463 174.859 176.300 0.036 0.000 0.998 183 R CA -1.189 54.964 56.100 0.088 0.000 0.900 183 R CB 1.845 32.302 30.300 0.262 0.000 1.223 183 R HN 0.430 nan 8.270 nan 0.000 0.466 184 K N 1.772 122.139 120.400 -0.056 0.000 2.502 184 K HA 0.472 4.794 4.320 0.004 0.000 0.257 184 K C -1.990 174.515 176.600 -0.159 0.000 0.938 184 K CA -0.972 55.272 56.287 -0.072 0.000 0.819 184 K CB 2.220 34.699 32.500 -0.037 0.000 1.333 184 K HN 0.513 nan 8.250 nan 0.000 0.434 185 L N 4.073 125.153 121.223 -0.238 0.000 2.349 185 L HA 0.508 4.850 4.340 0.004 0.000 0.278 185 L C -1.874 174.820 176.870 -0.293 0.000 0.996 185 L CA -0.227 54.498 54.840 -0.193 0.000 0.825 185 L CB 0.954 42.924 42.059 -0.147 0.000 1.243 185 L HN 0.603 nan 8.230 nan 0.000 0.412 186 Y N 2.881 123.194 120.300 0.021 0.000 2.457 186 Y HA 0.587 5.139 4.550 0.003 0.000 0.333 186 Y C -0.300 175.623 175.900 0.039 0.000 1.119 186 Y CA -0.377 57.788 58.100 0.109 0.000 1.143 186 Y CB 1.450 40.017 38.460 0.178 0.000 1.230 186 Y HN 0.570 nan 8.280 nan 0.000 0.469 187 H N -0.801 118.459 119.070 0.317 0.000 2.492 187 H HA 0.487 5.045 4.556 0.004 0.000 0.345 187 H C -0.193 175.221 175.328 0.143 0.000 1.136 187 H CA -0.555 55.640 56.048 0.245 0.000 1.202 187 H CB 1.907 31.793 29.762 0.207 0.000 1.524 187 H HN 0.626 nan 8.280 nan 0.000 0.506 188 S N 0.118 115.890 115.700 0.120 0.000 2.651 188 S HA 0.038 4.510 4.470 0.004 0.000 0.259 188 S C 0.051 174.648 174.600 -0.005 0.000 1.073 188 S CA -0.280 57.961 58.200 0.068 0.000 1.090 188 S CB 0.525 63.751 63.200 0.043 0.000 1.042 188 S HN 0.662 nan 8.310 nan 0.000 0.581 189 T N 2.469 116.973 114.554 -0.083 0.000 2.849 189 T HA 0.348 4.700 4.350 0.004 0.000 0.289 189 T C 1.431 176.084 174.700 -0.079 0.000 1.010 189 T CA 1.231 63.252 62.100 -0.131 0.000 1.161 189 T CB 0.138 68.847 68.868 -0.264 0.000 0.989 189 T HN 0.636 nan 8.240 nan 0.000 0.523 190 G N 2.268 111.028 108.800 -0.067 0.000 2.225 190 G HA2 -0.260 3.702 3.960 0.004 0.000 0.254 190 G HA3 -0.260 3.702 3.960 0.004 0.000 0.254 190 G C 0.707 175.602 174.900 -0.009 0.000 0.988 190 G CA 0.385 45.459 45.100 -0.042 0.000 0.625 190 G HN 0.651 nan 8.290 nan 0.000 0.527 191 L N -1.021 120.208 121.223 0.010 0.000 2.500 191 L HA 0.461 4.803 4.340 0.004 0.000 0.219 191 L C 0.929 177.812 176.870 0.022 0.000 1.057 191 L CA 0.617 55.477 54.840 0.034 0.000 0.854 191 L CB 0.365 42.477 42.059 0.089 0.000 1.078 191 L HN 0.204 nan 8.230 nan 0.000 0.480 192 D N -1.872 118.537 120.400 0.016 0.000 2.752 192 D HA 0.178 4.821 4.640 0.004 0.000 0.313 192 D C -1.039 175.258 176.300 -0.005 0.000 1.225 192 D CA -0.537 53.467 54.000 0.006 0.000 0.976 192 D CB 1.477 42.287 40.800 0.016 0.000 1.443 192 D HN -0.187 nan 8.370 nan 0.000 0.515 193 D N 0.641 121.038 120.400 -0.005 0.000 2.994 193 D HA 0.221 4.863 4.640 0.004 0.000 0.240 193 D C -0.555 175.746 176.300 0.002 0.000 1.195 193 D CA 0.549 54.547 54.000 -0.003 0.000 0.957 193 D CB 0.132 40.930 40.800 -0.003 0.000 1.105 193 D HN 0.103 nan 8.370 nan 0.000 0.477 194 T N -0.951 113.600 114.554 -0.005 0.000 2.827 194 T HA 0.053 4.405 4.350 0.004 0.000 0.328 194 T C -0.107 174.557 174.700 -0.061 0.000 1.598 194 T CA -0.590 61.508 62.100 -0.003 0.000 1.043 194 T CB 1.677 70.548 68.868 0.005 0.000 1.447 194 T HN -0.224 nan 8.240 nan 0.000 0.491 195 D N 0.754 121.079 120.400 -0.124 0.000 2.183 195 D HA 0.246 4.888 4.640 0.004 0.000 0.205 195 D C 0.077 175.913 176.300 -0.774 0.000 0.962 195 D CA 1.349 55.071 54.000 -0.464 0.000 0.849 195 D CB 0.196 40.686 40.800 -0.516 0.000 0.978 195 D HN 0.414 nan 8.370 nan 0.000 0.488 196 F N -0.513 119.501 119.950 0.108 0.000 2.613 196 F HA 0.467 4.996 4.527 0.004 0.000 0.310 196 F C -0.398 175.403 175.800 0.002 0.000 1.085 196 F CA -1.049 56.973 58.000 0.036 0.000 0.945 196 F CB 1.717 40.715 39.000 -0.003 0.000 1.298 196 F HN -0.379 nan 8.300 nan 0.000 0.455 197 I N 1.852 122.535 120.570 0.189 0.000 2.410 197 I HA 0.424 4.596 4.170 0.004 0.000 0.286 197 I C -0.593 175.552 176.117 0.047 0.000 1.009 197 I CA -0.616 60.687 61.300 0.005 0.000 1.111 197 I CB 1.881 39.799 38.000 -0.136 0.000 1.262 197 I HN 0.656 nan 8.210 nan 0.000 0.443 198 T N 2.268 116.791 114.554 -0.051 0.000 2.823 198 T HA 0.532 4.884 4.350 0.004 0.000 0.279 198 T C -0.994 173.545 174.700 -0.268 0.000 0.998 198 T CA -0.728 61.297 62.100 -0.126 0.000 0.994 198 T CB 1.813 70.664 68.868 -0.028 0.000 0.960 198 T HN 0.428 nan 8.240 nan 0.000 0.448 199 Y N 2.835 122.773 120.300 -0.604 0.000 2.361 199 Y HA 0.652 5.204 4.550 0.004 0.000 0.337 199 Y C -2.056 173.340 175.900 -0.840 0.000 0.965 199 Y CA -1.806 56.030 58.100 -0.441 0.000 1.091 199 Y CB 1.145 39.651 38.460 0.078 0.000 1.182 199 Y HN 0.707 nan 8.280 nan 0.000 0.450 200 F N 3.190 122.821 119.950 -0.531 0.000 2.563 200 F HA 0.573 5.102 4.527 0.003 0.000 0.316 200 F C -0.541 174.882 175.800 -0.629 0.000 1.076 200 F CA -1.007 56.729 58.000 -0.439 0.000 0.921 200 F CB 2.144 40.972 39.000 -0.286 0.000 1.209 200 F HN 0.379 nan 8.300 nan 0.000 0.462 201 E N 0.767 120.864 120.200 -0.172 0.000 2.224 201 E HA 0.564 4.916 4.350 0.004 0.000 0.265 201 E C -0.997 175.580 176.600 -0.039 0.000 0.878 201 E CA -0.671 55.639 56.400 -0.150 0.000 0.759 201 E CB 2.637 32.275 29.700 -0.103 0.000 1.164 201 E HN 0.605 nan 8.360 nan 0.000 0.414 202 T N 0.754 115.301 114.554 -0.011 0.000 2.816 202 T HA 0.190 4.542 4.350 0.004 0.000 0.299 202 T C -0.808 174.012 174.700 0.200 0.000 1.230 202 T CA -0.409 61.762 62.100 0.118 0.000 1.007 202 T CB 1.697 70.602 68.868 0.061 0.000 1.289 202 T HN 0.429 nan 8.240 nan 0.000 0.508 203 D N 0.121 120.672 120.400 0.251 0.000 2.417 203 D HA 0.216 4.858 4.640 0.004 0.000 0.207 203 D C -0.367 176.092 176.300 0.265 0.000 1.075 203 D CA -0.012 54.156 54.000 0.280 0.000 0.851 203 D CB 0.465 41.381 40.800 0.192 0.000 0.976 203 D HN 0.374 nan 8.370 nan 0.000 0.505 204 D N 0.553 121.061 120.400 0.180 0.000 2.472 204 D HA 0.147 4.789 4.640 0.004 0.000 0.234 204 D C 1.153 177.500 176.300 0.079 0.000 1.088 204 D CA -0.260 53.811 54.000 0.119 0.000 0.882 204 D CB 0.783 41.651 40.800 0.114 0.000 1.037 204 D HN 0.102 nan 8.370 nan 0.000 0.520 205 L N 1.759 122.966 121.223 -0.026 0.000 2.109 205 L HA -0.097 4.245 4.340 0.004 0.000 0.207 205 L C 2.200 179.081 176.870 0.017 0.000 1.086 205 L CA 0.936 55.733 54.840 -0.073 0.000 0.760 205 L CB -0.342 41.549 42.059 -0.280 0.000 0.910 205 L HN 0.339 nan 8.230 nan 0.000 0.437 206 T N 0.196 114.755 114.554 0.007 0.000 2.684 206 T HA -0.246 4.106 4.350 0.004 0.000 0.267 206 T C 2.061 176.791 174.700 0.050 0.000 1.036 206 T CA 1.413 63.523 62.100 0.017 0.000 1.148 206 T CB -0.376 68.502 68.868 0.016 0.000 0.863 206 T HN 0.449 nan 8.240 nan 0.000 0.436 207 A N 1.305 124.185 122.820 0.100 0.000 1.873 207 A HA -0.102 4.220 4.320 0.004 0.000 0.218 207 A C 2.047 179.704 177.584 0.121 0.000 1.193 207 A CA 1.709 53.859 52.037 0.188 0.000 0.629 207 A CB -1.163 17.978 19.000 0.235 0.000 0.826 207 A HN 0.452 nan 8.150 nan 0.000 0.447 208 F N 1.481 121.387 119.950 -0.073 0.000 2.171 208 F HA -0.196 4.333 4.527 0.003 0.000 0.300 208 F C 2.197 177.839 175.800 -0.263 0.000 1.090 208 F CA 1.837 59.711 58.000 -0.211 0.000 1.293 208 F CB -0.313 38.565 39.000 -0.203 0.000 1.013 208 F HN 0.444 nan 8.300 nan 0.000 0.486 209 N N 0.217 118.839 118.700 -0.129 0.000 2.084 209 N HA -0.239 4.503 4.740 0.004 0.000 0.190 209 N C 1.586 176.953 175.510 -0.238 0.000 1.030 209 N CA 1.484 54.414 53.050 -0.201 0.000 0.849 209 N CB -0.394 38.040 38.487 -0.088 0.000 1.012 209 N HN 0.269 nan 8.380 nan 0.000 0.423 210 N N 1.250 119.859 118.700 -0.151 0.000 2.205 210 N HA -0.152 4.590 4.740 0.004 0.000 0.186 210 N C 1.768 177.100 175.510 -0.297 0.000 1.015 210 N CA 0.519 53.500 53.050 -0.115 0.000 0.862 210 N CB -0.429 38.090 38.487 0.053 0.000 0.986 210 N HN 0.329 nan 8.380 nan 0.000 0.429 211 L N 0.611 121.451 121.223 -0.639 0.000 2.027 211 L HA 0.010 4.352 4.340 0.004 0.000 0.206 211 L C 2.027 178.475 176.870 -0.705 0.000 1.074 211 L CA 1.500 55.702 54.840 -1.063 0.000 0.745 211 L CB -0.535 40.712 42.059 -1.352 0.000 0.898 211 L HN 0.037 nan 8.230 nan 0.000 0.433 212 M N -1.026 118.158 119.600 -0.694 0.000 2.229 212 M HA -0.131 4.351 4.480 0.004 0.000 0.264 212 M C 2.308 178.509 176.300 -0.165 0.000 1.063 212 M CA 1.468 56.484 55.300 -0.472 0.000 1.114 212 M CB -0.889 31.365 32.600 -0.576 0.000 1.387 212 M HN 0.330 nan 8.290 nan 0.000 0.420 213 L N -1.239 119.876 121.223 -0.179 0.000 2.056 213 L HA -0.189 4.153 4.340 0.004 0.000 0.207 213 L C 2.649 179.482 176.870 -0.062 0.000 1.078 213 L CA 0.871 55.668 54.840 -0.071 0.000 0.749 213 L CB -0.733 41.283 42.059 -0.071 0.000 0.901 213 L HN 0.255 nan 8.230 nan 0.000 0.433 214 S N -0.072 115.560 115.700 -0.114 0.000 2.380 214 S HA -0.189 4.283 4.470 0.004 0.000 0.229 214 S C 1.785 176.342 174.600 -0.073 0.000 1.043 214 S CA 1.438 59.584 58.200 -0.090 0.000 1.038 214 S CB -0.108 63.010 63.200 -0.136 0.000 0.872 214 S HN 0.181 nan 8.310 nan 0.000 0.456 215 L N 0.725 121.906 121.223 -0.070 0.000 2.418 215 L HA 0.340 4.682 4.340 0.004 0.000 0.218 215 L C 2.312 179.207 176.870 0.041 0.000 1.125 215 L CA 1.025 55.865 54.840 0.002 0.000 0.835 215 L CB -1.238 40.852 42.059 0.053 0.000 0.953 215 L HN 0.317 nan 8.230 nan 0.000 0.454 216 A N -1.377 121.481 122.820 0.064 0.000 2.066 216 A HA -0.134 4.188 4.320 0.004 0.000 0.218 216 A C 1.992 179.512 177.584 -0.106 0.000 1.157 216 A CA 0.814 52.825 52.037 -0.044 0.000 0.670 216 A CB -0.228 18.832 19.000 0.100 0.000 0.804 216 A HN 0.508 nan 8.150 nan 0.000 0.453 217 Q N -0.237 119.526 119.800 -0.062 0.000 2.360 217 Q HA 0.165 4.507 4.340 0.004 0.000 0.202 217 Q C 0.335 176.295 176.000 -0.068 0.000 0.915 217 Q CA 0.230 55.995 55.803 -0.064 0.000 0.943 217 Q CB 0.295 29.008 28.738 -0.042 0.000 1.064 217 Q HN 0.640 nan 8.270 nan 0.000 0.511 218 V N -2.684 117.186 119.914 -0.073 0.000 2.966 218 V HA 0.275 4.397 4.120 0.004 0.000 0.317 218 V C 1.061 177.104 176.094 -0.085 0.000 1.070 218 V CA -0.889 61.377 62.300 -0.056 0.000 1.008 218 V CB 1.812 33.620 31.823 -0.024 0.000 1.070 218 V HN -0.043 nan 8.190 nan 0.000 0.457 219 K N 0.204 120.577 120.400 -0.045 0.000 2.113 219 K HA -0.232 4.090 4.320 0.004 0.000 0.208 219 K C 1.953 178.530 176.600 -0.038 0.000 1.047 219 K CA 2.272 58.533 56.287 -0.043 0.000 0.928 219 K CB -0.136 32.396 32.500 0.054 0.000 0.716 219 K HN 0.966 nan 8.250 nan 0.000 0.446 220 E N 0.822 121.027 120.200 0.009 0.000 2.065 220 E HA -0.303 4.049 4.350 0.004 0.000 0.201 220 E C 1.800 178.160 176.600 -0.401 0.000 1.016 220 E CA 1.695 58.051 56.400 -0.073 0.000 0.818 220 E CB -0.279 29.314 29.700 -0.179 0.000 0.749 220 E HN 0.424 nan 8.360 nan 0.000 0.453 221 N N 0.210 118.629 118.700 -0.469 0.000 2.417 221 N HA -0.192 4.551 4.740 0.004 0.000 0.187 221 N C 1.328 176.460 175.510 -0.631 0.000 1.027 221 N CA 0.745 53.379 53.050 -0.694 0.000 0.891 221 N CB 0.016 38.192 38.487 -0.518 0.000 0.956 221 N HN 0.139 nan 8.380 nan 0.000 0.442 222 K N -0.671 119.395 120.400 -0.556 0.000 2.442 222 K HA -0.081 4.241 4.320 0.004 0.000 0.198 222 K C 0.503 176.662 176.600 -0.736 0.000 1.042 222 K CA 0.753 56.662 56.287 -0.630 0.000 0.958 222 K CB 0.076 32.137 32.500 -0.732 0.000 0.766 222 K HN 0.268 nan 8.250 nan 0.000 0.474 223 F N -0.637 119.072 119.950 -0.402 0.000 2.678 223 F HA 0.107 4.636 4.527 0.003 0.000 0.305 223 F C 0.466 176.100 175.800 -0.278 0.000 1.090 223 F CA -0.591 57.236 58.000 -0.288 0.000 1.272 223 F CB 0.257 39.095 39.000 -0.270 0.000 1.060 223 F HN -0.058 nan 8.300 nan 0.000 0.576 224 H N 1.193 120.179 119.070 -0.141 0.000 2.929 224 H HA 0.139 4.697 4.556 0.004 0.000 0.317 224 H C 1.236 176.536 175.328 -0.047 0.000 1.031 224 H CA 0.174 56.140 56.048 -0.136 0.000 1.466 224 H CB 1.486 31.038 29.762 -0.351 0.000 1.482 224 H HN 0.118 nan 8.280 nan 0.000 0.561 225 V N 1.166 121.179 119.914 0.165 0.000 3.645 225 V HA 0.316 4.438 4.120 0.004 0.000 0.275 225 V C 0.809 176.980 176.094 0.127 0.000 1.356 225 V CA 0.168 62.541 62.300 0.122 0.000 1.051 225 V CB 0.333 32.226 31.823 0.118 0.000 0.828 225 V HN 0.529 nan 8.190 nan 0.000 0.441 226 R N -0.604 119.992 120.500 0.160 0.000 2.548 226 R HA 0.398 4.740 4.340 0.004 0.000 0.280 226 R C -2.590 173.835 176.300 0.208 0.000 1.061 226 R CA -0.434 55.757 56.100 0.153 0.000 0.915 226 R CB 2.134 32.498 30.300 0.106 0.000 1.210 226 R HN 0.314 nan 8.270 nan 0.000 0.442 227 W N 5.426 126.678 121.300 -0.081 0.000 1.660 227 W HA 0.413 5.076 4.660 0.004 0.000 0.312 227 W C -0.423 176.034 176.519 -0.102 0.000 0.987 227 W CA 0.709 57.950 57.345 -0.172 0.000 1.268 227 W CB 0.578 29.888 29.460 -0.250 0.000 1.360 227 W HN 1.050 nan 8.180 nan 0.000 0.352 228 G N 0.777 109.540 108.800 -0.062 0.000 2.341 228 G HA2 0.170 4.132 3.960 0.004 0.000 0.196 228 G HA3 0.170 4.132 3.960 0.004 0.000 0.196 228 G C 0.216 175.091 174.900 -0.043 0.000 1.231 228 G CA -0.062 44.980 45.100 -0.097 0.000 1.155 228 G HN 0.925 nan 8.290 nan 0.000 0.529 229 S N 0.459 116.136 115.700 -0.037 0.000 3.572 229 S HA -0.094 4.378 4.470 0.004 0.000 0.394 229 S C -1.987 172.594 174.600 -0.031 0.000 0.923 229 S CA 1.397 59.586 58.200 -0.019 0.000 1.291 229 S CB -1.484 61.723 63.200 0.012 0.000 0.914 229 S HN 1.034 nan 8.310 nan 0.000 0.545 230 P HA 0.476 nan 4.420 nan 0.000 0.296 230 P C -0.538 176.696 177.300 -0.112 0.000 1.310 230 P CA -0.543 62.513 63.100 -0.074 0.000 0.900 230 P CB 0.972 32.625 31.700 -0.077 0.000 1.111 231 T N 1.811 116.298 114.554 -0.112 0.000 2.743 231 T HA 0.267 4.619 4.350 0.004 0.000 0.290 231 T C 0.129 174.745 174.700 -0.141 0.000 0.908 231 T CA 0.277 62.294 62.100 -0.138 0.000 1.092 231 T CB -0.692 68.094 68.868 -0.137 0.000 0.882 231 T HN 0.274 nan 8.240 nan 0.000 0.531 232 T N 5.094 119.535 114.554 -0.188 0.000 2.756 232 T HA 0.504 4.856 4.350 0.004 0.000 0.290 232 T C -0.499 174.089 174.700 -0.186 0.000 0.985 232 T CA -0.712 61.254 62.100 -0.224 0.000 0.955 232 T CB 0.660 69.281 68.868 -0.411 0.000 0.930 232 T HN 0.385 nan 8.240 nan 0.000 0.451 233 L N 3.300 124.465 121.223 -0.097 0.000 2.376 233 L HA 0.894 5.236 4.340 0.004 0.000 0.275 233 L C -0.117 176.789 176.870 0.060 0.000 0.987 233 L CA -0.006 54.806 54.840 -0.047 0.000 0.828 233 L CB 1.086 43.098 42.059 -0.078 0.000 1.249 233 L HN 0.700 nan 8.230 nan 0.000 0.409 234 G N 1.934 110.829 108.800 0.157 0.000 3.195 234 G HA2 0.596 4.558 3.960 0.004 0.000 0.217 234 G HA3 0.596 4.558 3.960 0.004 0.000 0.217 234 G C -1.248 173.813 174.900 0.268 0.000 1.166 234 G CA -0.400 44.851 45.100 0.252 0.000 0.812 234 G HN 0.542 nan 8.290 nan 0.000 0.617 235 T N 0.492 115.193 114.554 0.245 0.000 2.928 235 T HA 0.497 4.849 4.350 0.004 0.000 0.296 235 T C -0.468 174.223 174.700 -0.016 0.000 1.000 235 T CA -0.295 61.855 62.100 0.084 0.000 0.989 235 T CB 0.701 69.658 68.868 0.149 0.000 1.005 235 T HN 0.346 nan 8.240 nan 0.000 0.442 236 I N 6.098 126.532 120.570 -0.227 0.000 2.496 236 I HA 0.382 4.554 4.170 0.004 0.000 0.285 236 I C 0.501 176.218 176.117 -0.667 0.000 1.080 236 I CA -0.178 60.992 61.300 -0.217 0.000 1.404 236 I CB 0.378 38.318 38.000 -0.099 0.000 1.403 236 I HN 0.612 nan 8.210 nan 0.000 0.539 237 H N 2.576 121.565 119.070 -0.135 0.000 2.905 237 H HA 0.218 4.775 4.556 0.003 0.000 0.280 237 H C -0.731 174.482 175.328 -0.192 0.000 1.445 237 H CA -0.859 55.106 56.048 -0.138 0.000 1.165 237 H CB 1.527 31.221 29.762 -0.113 0.000 1.857 237 H HN 0.520 nan 8.280 nan 0.000 0.567 238 S N 1.429 117.133 115.700 0.008 0.000 2.565 238 S HA 0.129 4.601 4.470 0.004 0.000 0.274 238 S C -1.841 172.696 174.600 -0.106 0.000 1.309 238 S CA -0.967 57.190 58.200 -0.072 0.000 1.043 238 S CB 1.757 64.931 63.200 -0.044 0.000 0.939 238 S HN 0.291 nan 8.310 nan 0.000 0.504 239 P HA -0.306 nan 4.420 nan 0.000 0.216 239 P C 1.377 178.602 177.300 -0.124 0.000 1.151 239 P CA 2.360 65.370 63.100 -0.150 0.000 0.953 239 P CB -0.218 31.443 31.700 -0.066 0.000 0.789 240 E N -0.772 119.386 120.200 -0.071 0.000 2.118 240 E HA -0.218 4.134 4.350 0.004 0.000 0.195 240 E C 1.721 178.273 176.600 -0.079 0.000 0.992 240 E CA 1.394 57.760 56.400 -0.057 0.000 0.804 240 E CB -1.067 28.617 29.700 -0.027 0.000 0.741 240 E HN 0.188 nan 8.360 nan 0.000 0.458 241 D N 0.681 121.031 120.400 -0.083 0.000 2.149 241 D HA -0.118 4.524 4.640 0.004 0.000 0.198 241 D C 2.050 178.245 176.300 -0.175 0.000 0.990 241 D CA 1.002 54.936 54.000 -0.110 0.000 0.839 241 D CB -0.050 40.701 40.800 -0.081 0.000 0.948 241 D HN 0.121 nan 8.370 nan 0.000 0.460 242 V N 1.158 120.963 119.914 -0.181 0.000 2.427 242 V HA -0.182 3.940 4.120 0.004 0.000 0.248 242 V C 2.342 178.302 176.094 -0.224 0.000 1.051 242 V CA 0.842 63.013 62.300 -0.215 0.000 1.048 242 V CB -0.174 31.506 31.823 -0.238 0.000 0.666 242 V HN 0.207 nan 8.190 nan 0.000 0.456 243 I N -0.074 120.368 120.570 -0.214 0.000 2.315 243 I HA -0.165 4.007 4.170 0.004 0.000 0.248 243 I C 2.376 178.455 176.117 -0.064 0.000 1.117 243 I CA 1.509 62.701 61.300 -0.180 0.000 1.404 243 I CB -1.133 36.791 38.000 -0.128 0.000 1.071 243 I HN 0.358 nan 8.210 nan 0.000 0.419 244 K N 0.918 121.280 120.400 -0.064 0.000 2.097 244 K HA -0.064 4.258 4.320 0.004 0.000 0.205 244 K C 2.162 178.747 176.600 -0.024 0.000 1.050 244 K CA 1.383 57.652 56.287 -0.030 0.000 0.938 244 K CB -0.035 32.437 32.500 -0.047 0.000 0.718 244 K HN 0.274 nan 8.250 nan 0.000 0.442 245 A N 0.955 123.735 122.820 -0.067 0.000 1.968 245 A HA -0.035 4.287 4.320 0.004 0.000 0.217 245 A C 1.903 179.497 177.584 0.017 0.000 1.169 245 A CA 0.888 52.891 52.037 -0.056 0.000 0.638 245 A CB -0.307 18.612 19.000 -0.135 0.000 0.812 245 A HN 0.150 nan 8.150 nan 0.000 0.446 246 L N -0.859 120.385 121.223 0.034 0.000 2.554 246 L HA 0.028 4.370 4.340 0.004 0.000 0.226 246 L C 2.759 179.840 176.870 0.352 0.000 1.137 246 L CA 0.420 55.343 54.840 0.139 0.000 0.863 246 L CB -0.440 41.629 42.059 0.015 0.000 0.985 246 L HN 0.392 nan 8.230 nan 0.000 0.451 247 A N 0.869 123.844 122.820 0.258 0.000 1.835 247 A HA -0.159 4.164 4.320 0.004 0.000 0.215 247 A C 0.956 178.597 177.584 0.095 0.000 1.199 247 A CA 1.628 53.799 52.037 0.224 0.000 0.615 247 A CB -0.621 18.433 19.000 0.091 0.000 0.838 247 A HN 0.490 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.435 120.400 0.059 0.000 6.856 248 D HA 0.000 4.642 4.640 0.004 0.000 0.175 248 D CA 0.000 54.013 54.000 0.022 0.000 0.868 248 D CB 0.000 40.803 40.800 0.004 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683