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 3l9d_1_B DATA FIRST_RESID 4 DATA SEQUENCE EEFLDPYIQA VGELKIKFRG IRKQFRKQKR HSPIEFVTGR VKPIESIKEK DATA SEQUENCE MVLRGIKKEN LTQDMQDIAG LRIMVQFVDD VNDVLELLRQ RKDMKVIQER DATA SEQUENCE DYINNXXXSG YRSYHVIVEY PVDTISGQRI IMAEIQIRTL AMNFWATIEH DATA SEQUENCE SLNYKYHGEF PEDIKRRLEL TSKIAFQLDE EMRQIRDDIK EAQLLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.672 176.600 0.120 0.000 1.382 4 E CA 0.000 56.469 56.400 0.115 0.000 0.976 4 E CB 0.000 29.741 29.700 0.069 0.000 0.812 5 E N -0.519 119.763 120.200 0.137 0.000 2.400 5 E HA 0.400 4.751 4.350 0.002 0.000 0.195 5 E C 1.656 178.356 176.600 0.168 0.000 1.012 5 E CA 0.780 57.251 56.400 0.119 0.000 0.875 5 E CB -0.658 29.100 29.700 0.096 0.000 0.859 5 E HN 0.750 nan 8.360 nan 0.000 0.498 6 F N 0.155 120.150 119.950 0.075 0.000 2.206 6 F HA 0.077 4.605 4.527 0.002 0.000 0.298 6 F C 1.759 177.687 175.800 0.212 0.000 1.090 6 F CA 0.867 58.940 58.000 0.121 0.000 1.323 6 F CB 0.098 39.155 39.000 0.094 0.000 1.028 6 F HN 0.204 nan 8.300 nan 0.000 0.492 7 L N 0.585 121.892 121.223 0.139 0.000 2.610 7 L HA -0.041 4.300 4.340 0.002 0.000 0.232 7 L C 1.594 178.534 176.870 0.118 0.000 1.149 7 L CA 1.171 56.066 54.840 0.091 0.000 0.872 7 L CB -1.163 40.956 42.059 0.101 0.000 0.992 7 L HN 0.188 nan 8.230 nan 0.000 0.447 8 D N -0.191 120.240 120.400 0.053 0.000 2.077 8 D HA -0.131 4.510 4.640 0.002 0.000 0.196 8 D C -0.717 175.575 176.300 -0.013 0.000 0.986 8 D CA 1.123 55.137 54.000 0.024 0.000 0.829 8 D CB -0.439 40.367 40.800 0.010 0.000 0.983 8 D HN 0.164 nan 8.370 nan 0.000 0.453 9 P HA -0.108 nan 4.420 nan 0.000 0.222 9 P C 0.496 177.673 177.300 -0.204 0.000 1.147 9 P CA 1.025 64.014 63.100 -0.186 0.000 0.790 9 P CB -0.167 31.346 31.700 -0.311 0.000 0.780 10 Y N -0.995 119.239 120.300 -0.111 0.000 2.314 10 Y HA -0.037 4.513 4.550 0.001 0.000 0.293 10 Y C 2.253 178.118 175.900 -0.058 0.000 1.129 10 Y CA 0.754 58.803 58.100 -0.085 0.000 1.201 10 Y CB -0.964 37.429 38.460 -0.112 0.000 0.999 10 Y HN -0.108 nan 8.280 nan 0.000 0.541 11 I N -0.252 120.378 120.570 0.099 0.000 2.439 11 I HA -0.270 3.900 4.170 0.002 0.000 0.251 11 I C 2.072 178.195 176.117 0.010 0.000 1.139 11 I CA 1.172 62.498 61.300 0.044 0.000 1.438 11 I CB -0.383 37.638 38.000 0.035 0.000 1.085 11 I HN 0.298 nan 8.210 nan 0.000 0.427 12 Q N 0.927 120.727 119.800 0.001 0.000 2.016 12 Q HA -0.163 4.178 4.340 0.002 0.000 0.200 12 Q C 2.550 178.543 176.000 -0.011 0.000 0.978 12 Q CA 1.685 57.486 55.803 -0.004 0.000 0.833 12 Q CB -0.353 28.385 28.738 -0.000 0.000 0.895 12 Q HN 0.556 nan 8.270 nan 0.000 0.427 13 A N 0.885 123.699 122.820 -0.011 0.000 1.849 13 A HA -0.222 4.099 4.320 0.002 0.000 0.217 13 A C 2.417 179.866 177.584 -0.225 0.000 1.202 13 A CA 1.974 53.954 52.037 -0.094 0.000 0.629 13 A CB -1.233 17.736 19.000 -0.053 0.000 0.834 13 A HN 0.218 nan 8.150 nan 0.000 0.447 14 V N 0.056 119.897 119.914 -0.121 0.000 2.250 14 V HA -0.309 3.812 4.120 0.002 0.000 0.250 14 V C 2.826 178.844 176.094 -0.126 0.000 1.060 14 V CA 2.374 64.609 62.300 -0.109 0.000 1.030 14 V CB -1.719 30.086 31.823 -0.030 0.000 0.643 14 V HN 0.700 nan 8.190 nan 0.000 0.445 15 G N -0.811 107.939 108.800 -0.084 0.000 2.491 15 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 15 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 15 G C 1.454 176.290 174.900 -0.106 0.000 1.180 15 G CA 1.123 46.181 45.100 -0.070 0.000 0.774 15 G HN 0.603 nan 8.290 nan 0.000 0.562 16 E N 0.038 120.160 120.200 -0.129 0.000 2.051 16 E HA -0.032 4.319 4.350 0.002 0.000 0.192 16 E C 2.646 179.064 176.600 -0.304 0.000 0.991 16 E CA 0.596 56.910 56.400 -0.144 0.000 0.799 16 E CB -0.241 29.442 29.700 -0.028 0.000 0.748 16 E HN 0.371 nan 8.360 nan 0.000 0.449 17 L N 1.177 122.095 121.223 -0.509 0.000 2.079 17 L HA -0.232 4.109 4.340 0.002 0.000 0.210 17 L C 2.438 178.898 176.870 -0.683 0.000 1.081 17 L CA 1.246 55.591 54.840 -0.825 0.000 0.752 17 L CB -0.323 41.240 42.059 -0.826 0.000 0.896 17 L HN 0.076 nan 8.230 nan 0.000 0.433 18 K N -0.130 120.089 120.400 -0.302 0.000 2.009 18 K HA -0.183 4.138 4.320 0.002 0.000 0.210 18 K C 2.070 178.621 176.600 -0.081 0.000 1.049 18 K CA 1.265 57.486 56.287 -0.110 0.000 0.929 18 K CB -0.168 32.304 32.500 -0.047 0.000 0.714 18 K HN 0.168 nan 8.250 nan 0.000 0.440 19 I N 1.820 122.331 120.570 -0.099 0.000 2.226 19 I HA -0.239 3.932 4.170 0.002 0.000 0.245 19 I C 2.073 178.156 176.117 -0.057 0.000 1.100 19 I CA 1.472 62.740 61.300 -0.053 0.000 1.374 19 I CB -0.863 37.111 38.000 -0.044 0.000 1.057 19 I HN 0.185 nan 8.210 nan 0.000 0.413 20 K N 0.411 120.722 120.400 -0.149 0.000 2.020 20 K HA -0.198 4.123 4.320 0.002 0.000 0.212 20 K C 2.055 178.667 176.600 0.021 0.000 1.050 20 K CA 1.611 57.823 56.287 -0.126 0.000 0.929 20 K CB -0.318 32.021 32.500 -0.269 0.000 0.714 20 K HN 0.096 nan 8.250 nan 0.000 0.443 21 F N 1.205 121.153 119.950 -0.004 0.000 2.293 21 F HA -0.068 4.460 4.527 0.001 0.000 0.300 21 F C 2.062 177.871 175.800 0.016 0.000 1.086 21 F CA 0.986 58.987 58.000 0.002 0.000 1.375 21 F CB -0.573 38.416 39.000 -0.020 0.000 1.045 21 F HN -0.021 nan 8.300 nan 0.000 0.516 22 R N -0.191 120.412 120.500 0.172 0.000 2.189 22 R HA 0.008 4.349 4.340 0.002 0.000 0.218 22 R C 2.470 178.832 176.300 0.104 0.000 1.074 22 R CA 0.862 57.035 56.100 0.121 0.000 0.991 22 R CB -0.870 29.481 30.300 0.086 0.000 0.883 22 R HN 0.356 nan 8.270 nan 0.000 0.457 23 G N 1.347 110.208 108.800 0.100 0.000 2.421 23 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 23 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 23 G C 1.446 176.412 174.900 0.109 0.000 1.143 23 G CA 0.195 45.345 45.100 0.084 0.000 0.784 23 G HN 0.131 nan 8.290 nan 0.000 0.541 24 I N 0.243 120.907 120.570 0.158 0.000 2.208 24 I HA -0.180 3.991 4.170 0.002 0.000 0.245 24 I C 2.813 179.102 176.117 0.287 0.000 1.097 24 I CA 1.364 62.793 61.300 0.214 0.000 1.363 24 I CB -0.170 37.973 38.000 0.238 0.000 1.051 24 I HN 0.144 nan 8.210 nan 0.000 0.413 25 R N 1.552 122.166 120.500 0.190 0.000 2.070 25 R HA -0.210 4.131 4.340 0.002 0.000 0.233 25 R C 2.270 178.658 176.300 0.146 0.000 1.137 25 R CA 1.694 57.882 56.100 0.147 0.000 0.945 25 R CB -0.148 30.195 30.300 0.071 0.000 0.845 25 R HN 0.210 nan 8.270 nan 0.000 0.430 26 K N 0.203 120.665 120.400 0.102 0.000 2.074 26 K HA -0.240 4.081 4.320 0.002 0.000 0.209 26 K C 2.373 179.010 176.600 0.061 0.000 1.048 26 K CA 2.302 58.630 56.287 0.068 0.000 0.926 26 K CB -0.128 32.400 32.500 0.046 0.000 0.713 26 K HN 0.399 nan 8.250 nan 0.000 0.444 27 Q N -0.277 119.558 119.800 0.058 0.000 2.020 27 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 27 Q C 2.045 178.016 176.000 -0.049 0.000 0.982 27 Q CA 1.668 57.454 55.803 -0.028 0.000 0.838 27 Q CB -0.197 28.477 28.738 -0.106 0.000 0.899 27 Q HN 0.239 nan 8.270 nan 0.000 0.423 28 F N 0.717 120.658 119.950 -0.014 0.000 2.126 28 F HA -0.220 4.308 4.527 0.001 0.000 0.299 28 F C 2.392 178.176 175.800 -0.027 0.000 1.096 28 F CA 1.421 59.410 58.000 -0.020 0.000 1.255 28 F CB -0.075 38.906 39.000 -0.032 0.000 0.997 28 F HN -0.008 nan 8.300 nan 0.000 0.479 29 R N -0.064 120.524 120.500 0.148 0.000 2.073 29 R HA -0.108 4.233 4.340 0.002 0.000 0.229 29 R C 2.140 178.446 176.300 0.010 0.000 1.120 29 R CA 1.131 57.268 56.100 0.062 0.000 0.967 29 R CB -0.401 29.926 30.300 0.045 0.000 0.862 29 R HN 0.189 nan 8.270 nan 0.000 0.436 30 K N 0.862 121.263 120.400 0.002 0.000 2.209 30 K HA -0.145 4.176 4.320 0.002 0.000 0.204 30 K C 1.605 178.182 176.600 -0.038 0.000 1.048 30 K CA 1.206 57.479 56.287 -0.024 0.000 0.940 30 K CB 0.185 32.671 32.500 -0.022 0.000 0.729 30 K HN 0.253 nan 8.250 nan 0.000 0.451 31 Q N -0.262 119.518 119.800 -0.033 0.000 2.360 31 Q HA 0.024 4.365 4.340 0.002 0.000 0.202 31 Q C -0.138 175.851 176.000 -0.018 0.000 0.915 31 Q CA 0.353 56.132 55.803 -0.040 0.000 0.943 31 Q CB 0.686 29.381 28.738 -0.072 0.000 1.064 31 Q HN 0.241 nan 8.270 nan 0.000 0.511 32 K N 1.493 121.884 120.400 -0.016 0.000 3.278 32 K HA -0.241 4.080 4.320 0.002 0.000 0.270 32 K C -0.371 176.251 176.600 0.037 0.000 0.955 32 K CA 1.629 57.901 56.287 -0.024 0.000 0.723 32 K CB -2.547 29.898 32.500 -0.092 0.000 1.382 32 K HN 0.604 nan 8.250 nan 0.000 0.461 33 R N -1.218 119.347 120.500 0.109 0.000 2.888 33 R HA 0.713 5.054 4.340 0.002 0.000 0.264 33 R C -0.027 176.398 176.300 0.209 0.000 1.045 33 R CA -0.797 55.406 56.100 0.173 0.000 0.962 33 R CB 0.890 31.319 30.300 0.215 0.000 1.210 33 R HN 0.549 nan 8.270 nan 0.000 0.479 34 H N 0.371 119.500 119.070 0.098 0.000 2.897 34 H HA 0.058 4.615 4.556 0.001 0.000 0.347 34 H C -0.649 174.609 175.328 -0.118 0.000 1.068 34 H CA 0.870 56.934 56.048 0.027 0.000 1.426 34 H CB 0.874 30.649 29.762 0.022 0.000 1.410 34 H HN 0.571 nan 8.280 nan 0.000 0.597 35 S N 4.962 120.204 115.700 -0.764 0.000 2.457 35 S HA 0.249 4.720 4.470 0.002 0.000 0.289 35 S C -1.787 172.340 174.600 -0.789 0.000 1.163 35 S CA -1.565 56.155 58.200 -0.799 0.000 1.078 35 S CB 1.003 63.969 63.200 -0.390 0.000 0.987 35 S HN 0.688 nan 8.310 nan 0.000 0.482 36 P HA 0.130 nan 4.420 nan 0.000 0.221 36 P C -0.185 176.967 177.300 -0.246 0.000 1.150 36 P CA 0.716 63.633 63.100 -0.306 0.000 0.800 36 P CB 0.036 31.552 31.700 -0.307 0.000 0.787 37 I N -0.206 120.200 120.570 -0.272 0.000 2.365 37 I HA 0.136 4.307 4.170 0.002 0.000 0.291 37 I C 1.588 177.616 176.117 -0.147 0.000 1.004 37 I CA -0.104 61.089 61.300 -0.180 0.000 1.311 37 I CB 1.648 39.577 38.000 -0.118 0.000 1.401 37 I HN -0.143 nan 8.210 nan 0.000 0.491 38 E N 6.004 126.134 120.200 -0.117 0.000 2.110 38 E HA 0.115 4.466 4.350 0.002 0.000 0.193 38 E C -0.402 176.287 176.600 0.148 0.000 0.950 38 E CA 0.526 56.916 56.400 -0.017 0.000 0.840 38 E CB 0.510 30.207 29.700 -0.004 0.000 0.809 38 E HN 0.512 nan 8.360 nan 0.000 0.465 39 F N -1.908 118.013 119.950 -0.049 0.000 2.741 39 F HA 0.633 5.161 4.527 0.002 0.000 0.313 39 F C -1.783 174.014 175.800 -0.004 0.000 1.153 39 F CA -1.375 56.613 58.000 -0.021 0.000 0.931 39 F CB 1.151 40.140 39.000 -0.018 0.000 1.335 39 F HN -0.298 nan 8.300 nan 0.000 0.460 40 V N 1.454 121.474 119.914 0.176 0.000 2.638 40 V HA 0.734 4.855 4.120 0.002 0.000 0.306 40 V C -0.341 175.851 176.094 0.163 0.000 1.052 40 V CA -0.026 62.312 62.300 0.064 0.000 0.885 40 V CB 1.588 33.489 31.823 0.130 0.000 0.999 40 V HN 1.171 nan 8.190 nan 0.000 0.424 41 T N 0.869 115.473 114.554 0.084 0.000 2.926 41 T HA 0.975 5.326 4.350 0.002 0.000 0.289 41 T C -0.161 174.575 174.700 0.059 0.000 1.054 41 T CA -0.306 61.859 62.100 0.109 0.000 1.015 41 T CB 2.223 71.171 68.868 0.134 0.000 1.167 41 T HN 1.444 nan 8.240 nan 0.000 0.526 42 G N 0.497 109.325 108.800 0.046 0.000 2.616 42 G HA2 0.650 4.611 3.960 0.002 0.000 0.294 42 G HA3 0.650 4.611 3.960 0.002 0.000 0.294 42 G C -1.637 173.271 174.900 0.014 0.000 1.489 42 G CA -1.083 44.032 45.100 0.025 0.000 0.836 42 G HN 1.057 nan 8.290 nan 0.000 0.527 43 R N -0.911 119.592 120.500 0.005 0.000 2.709 43 R HA 0.639 4.980 4.340 0.002 0.000 0.270 43 R C -1.848 174.451 176.300 -0.002 0.000 1.038 43 R CA -0.938 55.162 56.100 0.000 0.000 0.872 43 R CB 1.220 31.517 30.300 -0.006 0.000 1.259 43 R HN 0.473 nan 8.270 nan 0.000 0.473 44 V N 2.323 122.236 119.914 -0.001 0.000 2.432 44 V HA 0.222 4.343 4.120 0.002 0.000 0.275 44 V C 0.494 176.572 176.094 -0.026 0.000 1.043 44 V CA -0.549 61.747 62.300 -0.007 0.000 0.925 44 V CB 1.235 33.062 31.823 0.006 0.000 0.985 44 V HN 0.693 nan 8.190 nan 0.000 0.466 45 K N 6.110 126.485 120.400 -0.040 0.000 2.524 45 K HA 0.064 4.385 4.320 0.002 0.000 0.279 45 K C -2.315 174.265 176.600 -0.034 0.000 0.993 45 K CA -0.883 55.380 56.287 -0.040 0.000 1.030 45 K CB 0.499 32.974 32.500 -0.041 0.000 0.891 45 K HN 0.386 nan 8.250 nan 0.000 0.488 46 P HA 0.005 nan 4.420 nan 0.000 0.272 46 P C 0.937 178.232 177.300 -0.009 0.000 1.223 46 P CA -0.231 62.859 63.100 -0.017 0.000 0.784 46 P CB 0.498 32.184 31.700 -0.023 0.000 0.923 47 I N 0.656 121.227 120.570 0.001 0.000 2.194 47 I HA -0.302 3.869 4.170 0.002 0.000 0.246 47 I C 1.658 177.777 176.117 0.004 0.000 1.093 47 I CA 1.851 63.155 61.300 0.006 0.000 1.355 47 I CB -0.774 37.233 38.000 0.012 0.000 1.046 47 I HN 0.419 nan 8.210 nan 0.000 0.413 48 E N 1.276 121.481 120.200 0.007 0.000 2.049 48 E HA -0.184 4.166 4.350 0.002 0.000 0.198 48 E C 2.326 178.941 176.600 0.025 0.000 1.007 48 E CA 1.817 58.228 56.400 0.018 0.000 0.809 48 E CB -0.519 29.195 29.700 0.023 0.000 0.749 48 E HN 0.317 nan 8.360 nan 0.000 0.450 49 S N 0.148 115.858 115.700 0.017 0.000 2.382 49 S HA -0.086 4.385 4.470 0.002 0.000 0.228 49 S C 1.977 176.588 174.600 0.020 0.000 1.027 49 S CA 0.800 59.016 58.200 0.026 0.000 0.991 49 S CB -0.276 62.931 63.200 0.012 0.000 0.823 49 S HN 0.166 nan 8.310 nan 0.000 0.469 50 I N 1.583 122.155 120.570 0.005 0.000 2.076 50 I HA -0.262 3.909 4.170 0.002 0.000 0.237 50 I C 2.447 178.561 176.117 -0.006 0.000 1.059 50 I CA 1.401 62.699 61.300 -0.004 0.000 1.317 50 I CB -0.375 37.619 38.000 -0.010 0.000 1.037 50 I HN 0.244 nan 8.210 nan 0.000 0.398 51 K N 0.335 120.729 120.400 -0.009 0.000 2.032 51 K HA -0.272 4.049 4.320 0.002 0.000 0.209 51 K C 2.038 178.639 176.600 0.002 0.000 1.048 51 K CA 1.841 58.120 56.287 -0.012 0.000 0.927 51 K CB -0.303 32.190 32.500 -0.011 0.000 0.712 51 K HN 0.175 nan 8.250 nan 0.000 0.441 52 E N 1.381 121.591 120.200 0.017 0.000 2.097 52 E HA -0.241 4.110 4.350 0.002 0.000 0.196 52 E C 1.990 178.606 176.600 0.026 0.000 1.000 52 E CA 2.515 58.933 56.400 0.030 0.000 0.804 52 E CB -0.105 29.628 29.700 0.056 0.000 0.740 52 E HN 0.287 nan 8.360 nan 0.000 0.454 53 K N -0.234 120.181 120.400 0.024 0.000 2.459 53 K HA 0.150 4.471 4.320 0.002 0.000 0.193 53 K C 1.889 178.497 176.600 0.013 0.000 1.030 53 K CA 0.955 57.256 56.287 0.023 0.000 1.026 53 K CB -0.471 32.047 32.500 0.029 0.000 0.809 53 K HN 0.235 nan 8.250 nan 0.000 0.504 54 M N 0.046 119.648 119.600 0.003 0.000 2.349 54 M HA -0.048 4.433 4.480 0.002 0.000 0.266 54 M C 1.854 178.152 176.300 -0.003 0.000 1.076 54 M CA 0.987 56.284 55.300 -0.006 0.000 1.126 54 M CB 0.238 32.825 32.600 -0.022 0.000 1.392 54 M HN 0.192 nan 8.290 nan 0.000 0.440 55 V N -0.492 119.422 119.914 -0.000 0.000 2.341 55 V HA -0.153 3.968 4.120 0.002 0.000 0.240 55 V C 2.121 178.216 176.094 0.002 0.000 1.035 55 V CA 0.853 63.153 62.300 -0.001 0.000 1.033 55 V CB -0.711 31.111 31.823 -0.001 0.000 0.678 55 V HN 0.243 nan 8.190 nan 0.000 0.464 56 L N 0.239 121.466 121.223 0.006 0.000 1.978 56 L HA -0.203 4.138 4.340 0.002 0.000 0.218 56 L C 2.481 179.355 176.870 0.007 0.000 1.075 56 L CA 2.086 56.930 54.840 0.007 0.000 0.767 56 L CB -0.766 41.300 42.059 0.012 0.000 0.890 56 L HN 0.209 nan 8.230 nan 0.000 0.434 57 R N -0.802 119.704 120.500 0.011 0.000 2.310 57 R HA 0.149 4.490 4.340 0.002 0.000 0.202 57 R C 1.003 177.309 176.300 0.010 0.000 0.933 57 R CA 0.547 56.655 56.100 0.013 0.000 1.054 57 R CB -0.233 30.079 30.300 0.020 0.000 0.985 57 R HN 0.511 nan 8.270 nan 0.000 0.489 58 G N 1.928 110.731 108.800 0.005 0.000 2.321 58 G HA2 -0.285 3.676 3.960 0.002 0.000 0.287 58 G HA3 -0.285 3.676 3.960 0.002 0.000 0.287 58 G C 0.151 175.052 174.900 0.002 0.000 1.018 58 G CA 0.137 45.238 45.100 0.002 0.000 0.855 58 G HN 0.306 nan 8.290 nan 0.000 0.507 59 I N 0.307 120.878 120.570 0.002 0.000 2.396 59 I HA 0.129 4.300 4.170 0.002 0.000 0.289 59 I C 1.006 177.116 176.117 -0.011 0.000 1.056 59 I CA -0.267 61.034 61.300 0.001 0.000 1.365 59 I CB 0.709 38.714 38.000 0.008 0.000 1.407 59 I HN 0.057 nan 8.210 nan 0.000 0.509 60 K N 6.904 127.298 120.400 -0.010 0.000 2.447 60 K HA -0.009 4.312 4.320 0.002 0.000 0.281 60 K C 1.254 177.832 176.600 -0.036 0.000 1.031 60 K CA -0.172 56.104 56.287 -0.019 0.000 1.019 60 K CB 0.628 33.121 32.500 -0.011 0.000 0.918 60 K HN 0.559 nan 8.250 nan 0.000 0.476 61 K N 3.161 123.526 120.400 -0.058 0.000 2.362 61 K HA -0.219 4.102 4.320 0.002 0.000 0.202 61 K C 0.756 177.282 176.600 -0.124 0.000 1.045 61 K CA 1.451 57.674 56.287 -0.107 0.000 0.936 61 K CB 0.121 32.552 32.500 -0.115 0.000 0.747 61 K HN 0.524 nan 8.250 nan 0.000 0.467 62 E N 1.472 121.633 120.200 -0.066 0.000 2.122 62 E HA -0.110 4.241 4.350 0.002 0.000 0.190 62 E C 0.165 176.762 176.600 -0.004 0.000 0.977 62 E CA 0.775 57.150 56.400 -0.041 0.000 0.820 62 E CB -0.618 29.072 29.700 -0.017 0.000 0.770 62 E HN 0.481 nan 8.360 nan 0.000 0.462 63 N N 1.056 119.760 118.700 0.006 0.000 3.331 63 N HA 0.174 4.915 4.740 0.002 0.000 0.303 63 N C 0.596 176.137 175.510 0.052 0.000 1.326 63 N CA -0.123 52.950 53.050 0.039 0.000 1.207 63 N CB 0.545 39.052 38.487 0.034 0.000 1.477 63 N HN 0.038 nan 8.380 nan 0.000 0.541 64 L N -0.711 120.551 121.223 0.066 0.000 2.362 64 L HA 0.039 4.380 4.340 0.002 0.000 0.204 64 L C 1.647 178.671 176.870 0.257 0.000 1.060 64 L CA 0.817 55.703 54.840 0.076 0.000 0.827 64 L CB 0.069 42.050 42.059 -0.130 0.000 1.027 64 L HN 0.336 nan 8.230 nan 0.000 0.474 65 T N 0.000 114.768 114.554 0.355 0.000 2.708 65 T HA -0.212 4.139 4.350 0.002 0.000 0.266 65 T C 1.267 176.111 174.700 0.239 0.000 1.037 65 T CA 1.825 64.165 62.100 0.399 0.000 1.146 65 T CB -0.306 68.767 68.868 0.341 0.000 0.865 65 T HN 0.452 nan 8.240 nan 0.000 0.435 66 Q N 0.485 120.384 119.800 0.165 0.000 2.923 66 Q HA 0.586 4.927 4.340 0.002 0.000 0.363 66 Q C 0.429 176.487 176.000 0.097 0.000 1.159 66 Q CA 0.659 56.533 55.803 0.118 0.000 1.073 66 Q CB -0.730 28.062 28.738 0.089 0.000 1.364 66 Q HN 0.757 nan 8.270 nan 0.000 0.466 67 D N -0.289 120.174 120.400 0.105 0.000 2.151 67 D HA 0.258 4.899 4.640 0.002 0.000 0.260 67 D C 0.780 177.130 176.300 0.083 0.000 1.358 67 D CA 0.448 54.495 54.000 0.079 0.000 1.309 67 D CB -0.540 40.296 40.800 0.061 0.000 2.149 67 D HN 0.560 nan 8.370 nan 0.000 0.379 68 M N 1.555 121.213 119.600 0.097 0.000 2.180 68 M HA 0.436 4.917 4.480 0.002 0.000 0.358 68 M C -0.054 176.316 176.300 0.117 0.000 1.233 68 M CA 0.293 55.647 55.300 0.091 0.000 1.114 68 M CB 1.476 34.123 32.600 0.077 0.000 1.594 68 M HN 0.281 nan 8.290 nan 0.000 0.467 69 Q N 1.360 121.222 119.800 0.104 0.000 2.189 69 Q HA 0.097 4.438 4.340 0.002 0.000 0.223 69 Q C -0.439 175.629 176.000 0.114 0.000 0.828 69 Q CA 0.003 55.878 55.803 0.121 0.000 0.967 69 Q CB 0.599 29.404 28.738 0.111 0.000 1.139 69 Q HN 0.784 nan 8.270 nan 0.000 0.497 70 D N -0.508 119.942 120.400 0.083 0.000 2.571 70 D HA 0.122 4.763 4.640 0.002 0.000 0.239 70 D C 0.979 177.292 176.300 0.022 0.000 1.267 70 D CA -0.357 53.678 54.000 0.059 0.000 0.823 70 D CB -0.102 40.726 40.800 0.046 0.000 1.056 70 D HN 0.118 nan 8.370 nan 0.000 0.494 71 I N 0.752 121.322 120.570 -0.001 0.000 2.163 71 I HA -0.134 4.037 4.170 0.002 0.000 0.243 71 I C 1.359 177.418 176.117 -0.096 0.000 1.085 71 I CA 1.045 62.258 61.300 -0.146 0.000 1.347 71 I CB -0.147 37.565 38.000 -0.480 0.000 1.044 71 I HN 0.109 nan 8.210 nan 0.000 0.408 72 A N 0.582 123.439 122.820 0.063 0.000 2.310 72 A HA 0.630 4.951 4.320 0.002 0.000 0.299 72 A C 0.118 177.739 177.584 0.063 0.000 1.147 72 A CA -0.004 52.097 52.037 0.106 0.000 0.818 72 A CB 0.490 19.614 19.000 0.205 0.000 1.096 72 A HN 0.334 nan 8.150 nan 0.000 0.495 73 G N 0.701 109.520 108.800 0.031 0.000 2.662 73 G HA2 0.582 4.543 3.960 0.002 0.000 0.302 73 G HA3 0.582 4.543 3.960 0.002 0.000 0.302 73 G C -1.427 173.484 174.900 0.018 0.000 1.389 73 G CA -0.368 44.741 45.100 0.016 0.000 0.998 73 G HN 0.553 nan 8.290 nan 0.000 0.502 74 L N 0.884 122.126 121.223 0.031 0.000 2.354 74 L HA 0.683 5.024 4.340 0.002 0.000 0.264 74 L C 0.190 177.064 176.870 0.005 0.000 1.008 74 L CA -0.729 54.140 54.840 0.048 0.000 0.819 74 L CB 2.437 44.582 42.059 0.144 0.000 1.339 74 L HN 0.440 nan 8.230 nan 0.000 0.420 75 R N 2.422 122.914 120.500 -0.012 0.000 2.480 75 R HA 0.623 4.964 4.340 0.002 0.000 0.306 75 R C -1.271 174.958 176.300 -0.119 0.000 0.958 75 R CA -0.588 55.469 56.100 -0.072 0.000 0.861 75 R CB 1.885 32.135 30.300 -0.084 0.000 1.171 75 R HN 0.503 nan 8.270 nan 0.000 0.445 76 I N 4.118 124.592 120.570 -0.161 0.000 2.330 76 I HA 0.215 4.386 4.170 0.002 0.000 0.286 76 I C -0.220 175.733 176.117 -0.273 0.000 1.025 76 I CA -0.799 60.368 61.300 -0.221 0.000 1.197 76 I CB 1.291 39.135 38.000 -0.259 0.000 1.358 76 I HN 0.348 nan 8.210 nan 0.000 0.467 77 M N 7.440 126.782 119.600 -0.430 0.000 2.185 77 M HA 0.263 4.744 4.480 0.002 0.000 0.357 77 M C -0.172 175.942 176.300 -0.311 0.000 1.260 77 M CA -0.158 54.861 55.300 -0.467 0.000 1.124 77 M CB 1.074 33.109 32.600 -0.942 0.000 1.600 77 M HN 0.426 nan 8.290 nan 0.000 0.467 78 V N 1.822 121.608 119.914 -0.213 0.000 2.919 78 V HA 0.506 4.627 4.120 0.002 0.000 0.316 78 V C 0.537 176.527 176.094 -0.173 0.000 1.077 78 V CA -0.751 61.453 62.300 -0.161 0.000 0.977 78 V CB 1.767 33.521 31.823 -0.115 0.000 1.039 78 V HN 0.925 nan 8.190 nan 0.000 0.441 79 Q N 0.662 120.341 119.800 -0.203 0.000 2.062 79 Q HA 0.186 4.527 4.340 0.002 0.000 0.196 79 Q C -0.337 175.254 176.000 -0.682 0.000 0.967 79 Q CA 1.262 56.794 55.803 -0.452 0.000 0.832 79 Q CB 0.155 28.567 28.738 -0.543 0.000 0.899 79 Q HN 0.748 nan 8.270 nan 0.000 0.442 80 F N -1.572 118.368 119.950 -0.017 0.000 2.538 80 F HA 0.232 4.759 4.527 0.001 0.000 0.325 80 F C 0.980 176.736 175.800 -0.074 0.000 1.066 80 F CA -0.929 57.035 58.000 -0.059 0.000 0.946 80 F CB 1.174 40.124 39.000 -0.083 0.000 1.199 80 F HN -0.315 nan 8.300 nan 0.000 0.473 81 V N 1.159 121.136 119.914 0.104 0.000 2.278 81 V HA -0.349 3.772 4.120 0.002 0.000 0.251 81 V C 1.310 177.415 176.094 0.019 0.000 1.062 81 V CA 2.571 64.879 62.300 0.015 0.000 1.038 81 V CB -0.637 31.160 31.823 -0.043 0.000 0.646 81 V HN 0.796 nan 8.190 nan 0.000 0.447 82 D N -0.304 120.119 120.400 0.038 0.000 2.265 82 D HA -0.172 4.468 4.640 0.002 0.000 0.208 82 D C 1.701 178.001 176.300 -0.000 0.000 0.977 82 D CA 1.161 55.158 54.000 -0.004 0.000 0.871 82 D CB -0.275 40.495 40.800 -0.050 0.000 0.925 82 D HN 0.469 nan 8.370 nan 0.000 0.485 83 D N 0.024 120.452 120.400 0.047 0.000 2.269 83 D HA -0.066 4.575 4.640 0.002 0.000 0.208 83 D C 2.167 178.430 176.300 -0.061 0.000 0.963 83 D CA 0.245 54.255 54.000 0.017 0.000 0.864 83 D CB 0.045 40.887 40.800 0.069 0.000 0.936 83 D HN 0.135 nan 8.370 nan 0.000 0.505 84 V N 1.925 121.793 119.914 -0.076 0.000 2.282 84 V HA -0.286 3.834 4.120 0.002 0.000 0.249 84 V C 2.104 178.074 176.094 -0.207 0.000 1.057 84 V CA 1.612 63.824 62.300 -0.147 0.000 1.032 84 V CB -0.481 31.258 31.823 -0.140 0.000 0.645 84 V HN 0.169 nan 8.190 nan 0.000 0.447 85 N N 0.125 118.727 118.700 -0.164 0.000 2.223 85 N HA -0.141 4.600 4.740 0.002 0.000 0.185 85 N C 1.513 176.954 175.510 -0.114 0.000 1.016 85 N CA 1.493 54.447 53.050 -0.159 0.000 0.863 85 N CB -0.446 37.982 38.487 -0.098 0.000 0.983 85 N HN 0.528 nan 8.380 nan 0.000 0.429 86 D N 0.311 120.660 120.400 -0.084 0.000 2.097 86 D HA -0.062 4.579 4.640 0.002 0.000 0.197 86 D C 2.082 178.343 176.300 -0.064 0.000 0.984 86 D CA 0.529 54.498 54.000 -0.052 0.000 0.826 86 D CB -0.410 40.364 40.800 -0.044 0.000 0.973 86 D HN -0.001 nan 8.370 nan 0.000 0.460 87 V N 1.211 121.056 119.914 -0.114 0.000 2.380 87 V HA -0.227 3.893 4.120 0.002 0.000 0.251 87 V C 2.461 178.476 176.094 -0.132 0.000 1.063 87 V CA 1.067 63.286 62.300 -0.136 0.000 1.055 87 V CB -0.346 31.364 31.823 -0.188 0.000 0.657 87 V HN 0.148 nan 8.190 nan 0.000 0.455 88 L N -0.085 121.043 121.223 -0.158 0.000 2.056 88 L HA -0.131 4.210 4.340 0.002 0.000 0.207 88 L C 2.467 179.296 176.870 -0.069 0.000 1.078 88 L CA 1.764 56.514 54.840 -0.151 0.000 0.749 88 L CB -1.079 40.836 42.059 -0.241 0.000 0.901 88 L HN 0.423 nan 8.230 nan 0.000 0.433 89 E N -0.864 119.308 120.200 -0.047 0.000 2.110 89 E HA -0.205 4.146 4.350 0.002 0.000 0.193 89 E C 2.282 178.892 176.600 0.016 0.000 0.988 89 E CA 0.920 57.316 56.400 -0.007 0.000 0.804 89 E CB -0.160 29.542 29.700 0.004 0.000 0.745 89 E HN 0.418 nan 8.360 nan 0.000 0.458 90 L N 0.283 121.520 121.223 0.024 0.000 2.093 90 L HA -0.195 4.146 4.340 0.002 0.000 0.208 90 L C 2.275 179.172 176.870 0.044 0.000 1.085 90 L CA 0.474 55.345 54.840 0.052 0.000 0.755 90 L CB -0.243 41.865 42.059 0.082 0.000 0.904 90 L HN 0.145 nan 8.230 nan 0.000 0.435 91 L N -0.326 120.903 121.223 0.010 0.000 2.023 91 L HA -0.119 4.222 4.340 0.002 0.000 0.205 91 L C 2.698 179.599 176.870 0.053 0.000 1.073 91 L CA 1.639 56.494 54.840 0.025 0.000 0.745 91 L CB -0.692 41.348 42.059 -0.033 0.000 0.900 91 L HN 0.087 nan 8.230 nan 0.000 0.435 92 R N -0.312 120.209 120.500 0.035 0.000 2.127 92 R HA -0.221 4.120 4.340 0.002 0.000 0.238 92 R C 1.798 178.126 176.300 0.047 0.000 1.134 92 R CA 1.526 57.652 56.100 0.043 0.000 0.975 92 R CB -0.279 30.040 30.300 0.031 0.000 0.865 92 R HN 0.607 nan 8.270 nan 0.000 0.447 93 Q N 0.207 120.035 119.800 0.045 0.000 2.320 93 Q HA 0.107 4.448 4.340 0.002 0.000 0.201 93 Q C -0.056 175.976 176.000 0.053 0.000 0.910 93 Q CA 0.072 55.901 55.803 0.043 0.000 0.946 93 Q CB 0.326 29.085 28.738 0.035 0.000 1.062 93 Q HN 0.038 nan 8.270 nan 0.000 0.503 94 R N 0.610 121.154 120.500 0.073 0.000 2.594 94 R HA 0.158 4.499 4.340 0.002 0.000 0.272 94 R C 0.237 176.580 176.300 0.073 0.000 1.074 94 R CA -0.315 55.838 56.100 0.087 0.000 1.105 94 R CB 0.580 30.961 30.300 0.135 0.000 1.008 94 R HN -0.067 nan 8.270 nan 0.000 0.472 95 K N 1.014 121.450 120.400 0.060 0.000 2.361 95 K HA -0.019 4.302 4.320 0.002 0.000 0.194 95 K C 0.407 177.028 176.600 0.034 0.000 1.032 95 K CA 0.646 56.957 56.287 0.040 0.000 1.048 95 K CB 0.249 32.763 32.500 0.024 0.000 0.842 95 K HN 0.567 nan 8.250 nan 0.000 0.526 96 D N -0.097 120.338 120.400 0.058 0.000 2.340 96 D HA 0.042 4.683 4.640 0.002 0.000 0.217 96 D C 0.519 176.860 176.300 0.068 0.000 1.081 96 D CA -0.017 54.004 54.000 0.035 0.000 0.842 96 D CB -0.241 40.599 40.800 0.066 0.000 0.934 96 D HN 0.229 nan 8.370 nan 0.000 0.511 97 M N -2.563 117.105 119.600 0.112 0.000 2.682 97 M HA 0.478 4.959 4.480 0.002 0.000 0.272 97 M C -1.667 174.697 176.300 0.106 0.000 1.232 97 M CA -1.097 54.294 55.300 0.152 0.000 0.849 97 M CB 2.759 35.526 32.600 0.278 0.000 1.695 97 M HN -0.239 nan 8.290 nan 0.000 0.481 98 K N 1.451 121.911 120.400 0.100 0.000 2.323 98 K HA 0.629 4.950 4.320 0.002 0.000 0.259 98 K C -1.594 175.064 176.600 0.097 0.000 0.947 98 K CA -0.692 55.644 56.287 0.082 0.000 0.819 98 K CB 2.139 34.674 32.500 0.058 0.000 1.109 98 K HN 0.691 nan 8.250 nan 0.000 0.429 99 V N 7.314 127.283 119.914 0.092 0.000 2.421 99 V HA 0.033 4.154 4.120 0.002 0.000 0.271 99 V C 1.237 177.380 176.094 0.082 0.000 1.031 99 V CA 0.087 62.444 62.300 0.094 0.000 1.032 99 V CB 0.089 31.965 31.823 0.089 0.000 1.009 99 V HN 0.826 nan 8.190 nan 0.000 0.477 100 I N 1.523 122.144 120.570 0.086 0.000 4.070 100 I HA 0.424 4.595 4.170 0.002 0.000 0.328 100 I C 0.504 176.663 176.117 0.071 0.000 1.298 100 I CA 0.273 61.617 61.300 0.073 0.000 1.173 100 I CB 0.445 38.488 38.000 0.071 0.000 1.051 100 I HN 0.659 nan 8.210 nan 0.000 0.409 101 Q N 1.671 121.521 119.800 0.084 0.000 2.438 101 Q HA 0.430 4.770 4.340 0.002 0.000 0.272 101 Q C -1.736 174.320 176.000 0.094 0.000 0.994 101 Q CA -0.543 55.305 55.803 0.076 0.000 0.887 101 Q CB 2.490 31.271 28.738 0.072 0.000 1.432 101 Q HN 0.376 nan 8.270 nan 0.000 0.392 102 E N 2.520 122.762 120.200 0.070 0.000 2.293 102 E HA 0.597 4.948 4.350 0.002 0.000 0.270 102 E C -1.270 175.271 176.600 -0.099 0.000 0.879 102 E CA -0.913 55.530 56.400 0.072 0.000 0.756 102 E CB 2.544 32.358 29.700 0.189 0.000 1.208 102 E HN 0.390 nan 8.360 nan 0.000 0.428 103 R N 1.480 121.799 120.500 -0.302 0.000 2.574 103 R HA 0.280 4.621 4.340 0.002 0.000 0.288 103 R C -1.464 174.248 176.300 -0.980 0.000 1.004 103 R CA -0.873 54.915 56.100 -0.519 0.000 0.895 103 R CB 1.857 31.929 30.300 -0.380 0.000 1.191 103 R HN 0.416 nan 8.270 nan 0.000 0.444 104 D N 2.281 122.126 120.400 -0.925 0.000 2.349 104 D HA 0.175 4.816 4.640 0.002 0.000 0.232 104 D C -0.680 175.240 176.300 -0.633 0.000 1.071 104 D CA -0.292 53.243 54.000 -0.774 0.000 0.832 104 D CB 0.750 41.368 40.800 -0.304 0.000 1.086 104 D HN 0.513 nan 8.370 nan 0.000 0.504 105 Y N 3.179 123.431 120.300 -0.081 0.000 2.716 105 Y HA 0.350 4.901 4.550 0.000 0.000 0.260 105 Y C 1.224 177.162 175.900 0.065 0.000 1.141 105 Y CA -0.328 57.794 58.100 0.038 0.000 1.168 105 Y CB 0.343 38.898 38.460 0.158 0.000 1.189 105 Y HN 0.346 nan 8.280 nan 0.000 0.549 106 I N -0.552 120.127 120.570 0.181 0.000 2.962 106 I HA -0.070 4.101 4.170 0.002 0.000 0.246 106 I C 0.992 177.192 176.117 0.138 0.000 1.091 106 I CA 0.312 61.708 61.300 0.159 0.000 1.469 106 I CB 0.029 38.137 38.000 0.181 0.000 1.324 106 I HN 0.032 nan 8.210 nan 0.000 0.461 107 N N 2.023 120.793 118.700 0.117 0.000 2.668 107 N HA -0.033 4.708 4.740 0.002 0.000 0.201 107 N C -0.655 174.906 175.510 0.085 0.000 1.408 107 N CA 0.454 53.562 53.050 0.097 0.000 0.905 107 N CB -0.525 38.004 38.487 0.070 0.000 1.093 107 N HN 0.310 nan 8.380 nan 0.000 0.453 113 G N 1.018 109.640 108.800 -0.297 0.000 2.632 113 G HA2 -0.063 3.898 3.960 0.002 0.000 0.224 113 G HA3 -0.063 3.898 3.960 0.002 0.000 0.224 113 G C -0.553 174.056 174.900 -0.484 0.000 1.341 113 G CA -0.089 44.852 45.100 -0.266 0.000 0.880 113 G HN 2.024 nan 8.290 nan 0.000 0.566 114 Y N 2.534 122.736 120.300 -0.163 0.000 2.721 114 Y HA 0.453 5.004 4.550 0.002 0.000 0.329 114 Y C 1.200 177.112 175.900 0.021 0.000 1.211 114 Y CA 0.669 58.796 58.100 0.045 0.000 1.512 114 Y CB 0.400 38.959 38.460 0.165 0.000 1.249 114 Y HN 0.511 nan 8.280 nan 0.000 0.549 115 R N 4.771 124.972 120.500 -0.498 0.000 2.476 115 R HA 0.547 4.888 4.340 0.002 0.000 0.305 115 R C -1.267 174.780 176.300 -0.422 0.000 0.965 115 R CA -0.679 55.257 56.100 -0.274 0.000 0.867 115 R CB 1.873 32.101 30.300 -0.120 0.000 1.176 115 R HN 0.712 nan 8.270 nan 0.000 0.447 116 S N 2.381 118.010 115.700 -0.120 0.000 2.622 116 S HA 0.306 4.777 4.470 0.002 0.000 0.275 116 S C -2.168 172.692 174.600 0.433 0.000 1.112 116 S CA -0.676 57.577 58.200 0.089 0.000 0.837 116 S CB 1.172 64.393 63.200 0.036 0.000 1.082 116 S HN 0.533 nan 8.310 nan 0.000 0.456 117 Y N 2.805 123.280 120.300 0.293 0.000 2.341 117 Y HA 0.562 5.114 4.550 0.003 0.000 0.338 117 Y C -0.274 175.853 175.900 0.378 0.000 0.965 117 Y CA -0.410 57.877 58.100 0.311 0.000 1.108 117 Y CB 1.217 39.751 38.460 0.123 0.000 1.180 117 Y HN 0.736 nan 8.280 nan 0.000 0.458 118 H N 5.216 124.357 119.070 0.119 0.000 2.481 118 H HA 0.512 5.070 4.556 0.002 0.000 0.333 118 H C -1.097 174.330 175.328 0.164 0.000 1.066 118 H CA -1.036 55.119 56.048 0.177 0.000 1.209 118 H CB 1.786 31.664 29.762 0.194 0.000 1.445 118 H HN 0.345 nan 8.280 nan 0.000 0.488 119 V N 5.483 125.559 119.914 0.270 0.000 2.495 119 V HA 0.192 4.313 4.120 0.002 0.000 0.298 119 V C 0.052 176.241 176.094 0.159 0.000 1.031 119 V CA -0.781 61.645 62.300 0.211 0.000 0.871 119 V CB 1.842 33.767 31.823 0.170 0.000 0.988 119 V HN 0.608 nan 8.190 nan 0.000 0.432 120 I N 5.830 126.488 120.570 0.147 0.000 2.336 120 I HA 0.486 4.657 4.170 0.002 0.000 0.292 120 I C 0.032 176.225 176.117 0.127 0.000 0.991 120 I CA -0.356 61.023 61.300 0.131 0.000 1.227 120 I CB 1.604 39.677 38.000 0.121 0.000 1.366 120 I HN 0.514 nan 8.210 nan 0.000 0.466 121 V N 2.949 122.944 119.914 0.135 0.000 2.680 121 V HA 0.573 4.693 4.120 0.002 0.000 0.309 121 V C -0.196 175.985 176.094 0.145 0.000 1.052 121 V CA -0.822 61.565 62.300 0.145 0.000 0.908 121 V CB 2.108 34.038 31.823 0.178 0.000 1.001 121 V HN 0.728 nan 8.190 nan 0.000 0.431 122 E N 2.587 122.866 120.200 0.133 0.000 2.194 122 E HA 0.368 4.719 4.350 0.002 0.000 0.284 122 E C -1.853 174.844 176.600 0.160 0.000 1.035 122 E CA -0.371 56.101 56.400 0.119 0.000 0.836 122 E CB 1.387 31.132 29.700 0.075 0.000 1.070 122 E HN 0.768 nan 8.360 nan 0.000 0.401 123 Y N 5.700 125.998 120.300 -0.004 0.000 2.326 123 Y HA 0.327 4.878 4.550 0.001 0.000 0.329 123 Y C -2.548 173.317 175.900 -0.058 0.000 0.973 123 Y CA -2.861 55.223 58.100 -0.027 0.000 1.162 123 Y CB 1.446 39.885 38.460 -0.035 0.000 1.147 123 Y HN 0.380 nan 8.280 nan 0.000 0.456 124 P HA 0.159 nan 4.420 nan 0.000 0.281 124 P C -1.153 175.824 177.300 -0.539 0.000 1.286 124 P CA 0.028 62.888 63.100 -0.400 0.000 0.772 124 P CB 1.359 32.876 31.700 -0.305 0.000 0.862 125 V N 4.184 123.925 119.914 -0.287 0.000 2.495 125 V HA 0.316 4.437 4.120 0.002 0.000 0.298 125 V C -0.639 175.376 176.094 -0.130 0.000 1.031 125 V CA -0.761 61.426 62.300 -0.188 0.000 0.871 125 V CB 1.494 33.287 31.823 -0.050 0.000 0.988 125 V HN 0.382 nan 8.190 nan 0.000 0.432 126 D N 4.681 125.018 120.400 -0.104 0.000 2.312 126 D HA 0.317 4.958 4.640 0.002 0.000 0.252 126 D C 0.231 176.499 176.300 -0.053 0.000 1.150 126 D CA 0.335 54.291 54.000 -0.073 0.000 0.870 126 D CB 1.739 42.502 40.800 -0.062 0.000 1.153 126 D HN 0.836 nan 8.370 nan 0.000 0.457 127 T N -1.191 113.333 114.554 -0.050 0.000 2.949 127 T HA 0.332 4.683 4.350 0.002 0.000 0.287 127 T C 1.911 176.595 174.700 -0.027 0.000 1.034 127 T CA -0.946 61.131 62.100 -0.037 0.000 1.018 127 T CB 1.114 69.957 68.868 -0.042 0.000 1.135 127 T HN 0.375 nan 8.240 nan 0.000 0.532 128 I N -0.169 120.390 120.570 -0.018 0.000 2.399 128 I HA -0.078 4.093 4.170 0.002 0.000 0.254 128 I C 1.567 177.677 176.117 -0.012 0.000 1.146 128 I CA 1.768 63.060 61.300 -0.013 0.000 1.412 128 I CB -0.714 37.281 38.000 -0.007 0.000 1.076 128 I HN 0.625 nan 8.210 nan 0.000 0.432 129 S N 0.182 115.875 115.700 -0.012 0.000 2.574 129 S HA 0.641 5.112 4.470 0.002 0.000 0.242 129 S C 0.614 175.206 174.600 -0.014 0.000 0.982 129 S CA -0.011 58.183 58.200 -0.009 0.000 0.977 129 S CB -0.033 63.166 63.200 -0.002 0.000 0.814 129 S HN 1.015 nan 8.310 nan 0.000 0.464 130 G N 0.792 109.579 108.800 -0.022 0.000 2.408 130 G HA2 -0.023 3.938 3.960 0.002 0.000 0.682 130 G HA3 -0.023 3.938 3.960 0.002 0.000 0.682 130 G C -1.299 173.576 174.900 -0.042 0.000 1.303 130 G CA -0.988 44.095 45.100 -0.028 0.000 0.966 130 G HN 0.418 nan 8.290 nan 0.000 0.560 131 Q N 0.052 119.824 119.800 -0.047 0.000 2.288 131 Q HA 0.528 4.869 4.340 0.002 0.000 0.254 131 Q C -0.213 175.745 176.000 -0.070 0.000 0.932 131 Q CA -0.307 55.456 55.803 -0.067 0.000 0.902 131 Q CB 0.432 29.129 28.738 -0.069 0.000 1.203 131 Q HN 0.483 nan 8.270 nan 0.000 0.415 132 R N 4.118 124.560 120.500 -0.097 0.000 2.561 132 R HA 0.461 4.802 4.340 0.002 0.000 0.297 132 R C -0.696 175.526 176.300 -0.129 0.000 0.969 132 R CA -0.807 55.227 56.100 -0.109 0.000 0.879 132 R CB 1.242 31.455 30.300 -0.144 0.000 1.178 132 R HN 0.631 nan 8.270 nan 0.000 0.445 133 I N 5.406 125.918 120.570 -0.097 0.000 2.287 133 I HA 0.202 4.373 4.170 0.002 0.000 0.290 133 I C 0.637 176.706 176.117 -0.079 0.000 1.069 133 I CA -0.775 60.477 61.300 -0.080 0.000 1.237 133 I CB -0.215 37.762 38.000 -0.039 0.000 1.418 133 I HN 0.499 nan 8.210 nan 0.000 0.481 134 I N 3.918 124.419 120.570 -0.115 0.000 2.918 134 I HA 0.603 4.774 4.170 0.002 0.000 0.316 134 I C -0.193 175.946 176.117 0.037 0.000 1.001 134 I CA -0.826 60.381 61.300 -0.156 0.000 1.142 134 I CB 1.104 38.765 38.000 -0.564 0.000 1.356 134 I HN 0.323 nan 8.210 nan 0.000 0.524 135 M N 2.999 122.682 119.600 0.138 0.000 2.294 135 M HA 0.741 5.222 4.480 0.002 0.000 0.335 135 M C -0.615 175.802 176.300 0.195 0.000 1.079 135 M CA -0.618 54.782 55.300 0.166 0.000 0.982 135 M CB 1.863 34.561 32.600 0.163 0.000 1.651 135 M HN 0.910 nan 8.290 nan 0.000 0.437 136 A N 2.565 125.475 122.820 0.149 0.000 2.356 136 A HA 0.651 4.972 4.320 0.002 0.000 0.323 136 A C -1.053 176.599 177.584 0.114 0.000 1.119 136 A CA -0.644 51.469 52.037 0.127 0.000 0.790 136 A CB 1.387 20.434 19.000 0.077 0.000 1.273 136 A HN 0.822 nan 8.150 nan 0.000 0.452 137 E N 1.812 122.066 120.200 0.091 0.000 2.133 137 E HA 0.551 4.902 4.350 0.002 0.000 0.274 137 E C -1.382 175.251 176.600 0.055 0.000 0.930 137 E CA -0.398 56.048 56.400 0.077 0.000 0.770 137 E CB 0.736 30.470 29.700 0.056 0.000 1.104 137 E HN 0.550 nan 8.360 nan 0.000 0.403 138 I N 4.406 125.016 120.570 0.066 0.000 2.339 138 I HA 0.192 4.363 4.170 0.002 0.000 0.290 138 I C 0.009 176.125 176.117 -0.001 0.000 0.994 138 I CA -0.627 60.696 61.300 0.037 0.000 1.191 138 I CB 1.465 39.484 38.000 0.033 0.000 1.343 138 I HN 0.429 nan 8.210 nan 0.000 0.458 139 Q N 6.615 126.382 119.800 -0.055 0.000 2.282 139 Q HA 0.624 4.965 4.340 0.002 0.000 0.260 139 Q C -0.901 175.078 176.000 -0.035 0.000 0.964 139 Q CA -0.705 55.059 55.803 -0.064 0.000 0.880 139 Q CB 2.953 31.599 28.738 -0.154 0.000 1.286 139 Q HN 0.566 nan 8.270 nan 0.000 0.445 140 I N 2.288 122.879 120.570 0.035 0.000 2.377 140 I HA 0.528 4.699 4.170 0.002 0.000 0.293 140 I C -0.185 175.934 176.117 0.003 0.000 0.987 140 I CA -0.547 60.740 61.300 -0.021 0.000 1.185 140 I CB 1.264 39.239 38.000 -0.042 0.000 1.341 140 I HN 0.395 nan 8.210 nan 0.000 0.455 141 R N 2.496 122.959 120.500 -0.063 0.000 2.629 141 R HA 0.396 4.737 4.340 0.002 0.000 0.266 141 R C -0.764 175.483 176.300 -0.090 0.000 1.051 141 R CA -0.787 55.279 56.100 -0.056 0.000 0.895 141 R CB 2.444 32.710 30.300 -0.056 0.000 1.246 141 R HN 0.773 nan 8.270 nan 0.000 0.459 142 T N -1.798 112.717 114.554 -0.065 0.000 2.754 142 T HA 0.324 4.675 4.350 0.002 0.000 0.286 142 T C 1.976 176.652 174.700 -0.040 0.000 0.997 142 T CA -0.113 61.942 62.100 -0.076 0.000 0.982 142 T CB 0.439 69.265 68.868 -0.070 0.000 1.027 142 T HN 0.472 nan 8.240 nan 0.000 0.529 143 L N 0.313 121.519 121.223 -0.029 0.000 2.012 143 L HA 0.202 4.543 4.340 0.002 0.000 0.210 143 L C 3.271 180.204 176.870 0.105 0.000 1.073 143 L CA 2.590 57.456 54.840 0.043 0.000 0.748 143 L CB -2.428 39.651 42.059 0.032 0.000 0.891 143 L HN 1.142 nan 8.230 nan 0.000 0.431 144 A N -0.920 121.945 122.820 0.074 0.000 1.902 144 A HA -0.181 4.140 4.320 0.002 0.000 0.217 144 A C 2.432 180.156 177.584 0.233 0.000 1.181 144 A CA 2.001 54.133 52.037 0.158 0.000 0.623 144 A CB -0.525 18.522 19.000 0.078 0.000 0.818 144 A HN 0.730 nan 8.150 nan 0.000 0.443 145 M N -0.848 118.822 119.600 0.117 0.000 2.086 145 M HA -0.176 4.304 4.480 0.002 0.000 0.261 145 M C 2.180 178.576 176.300 0.160 0.000 1.067 145 M CA 2.069 57.426 55.300 0.095 0.000 1.116 145 M CB -0.629 31.962 32.600 -0.014 0.000 1.348 145 M HN 0.570 nan 8.290 nan 0.000 0.407 146 N N 0.652 119.429 118.700 0.127 0.000 2.142 146 N HA -0.173 4.568 4.740 0.002 0.000 0.186 146 N C 1.544 177.170 175.510 0.193 0.000 1.023 146 N CA 1.249 54.375 53.050 0.126 0.000 0.852 146 N CB -0.283 38.249 38.487 0.074 0.000 0.998 146 N HN 0.252 nan 8.380 nan 0.000 0.424 147 F N -0.325 119.688 119.950 0.105 0.000 2.065 147 F HA -0.180 4.348 4.527 0.002 0.000 0.298 147 F C 2.093 177.976 175.800 0.139 0.000 1.112 147 F CA 1.969 60.034 58.000 0.109 0.000 1.212 147 F CB -0.886 38.178 39.000 0.107 0.000 0.975 147 F HN 0.266 nan 8.300 nan 0.000 0.476 148 W N 0.767 122.039 121.300 -0.046 0.000 2.381 148 W HA -0.054 4.606 4.660 0.001 0.000 0.301 148 W C 2.383 178.865 176.519 -0.062 0.000 1.205 148 W CA 2.437 59.704 57.345 -0.131 0.000 1.285 148 W CB -0.648 28.828 29.460 0.027 0.000 1.133 148 W HN 0.117 nan 8.180 nan 0.000 0.521 149 A N -0.450 122.537 122.820 0.279 0.000 1.898 149 A HA -0.171 4.150 4.320 0.002 0.000 0.216 149 A C 1.877 179.476 177.584 0.026 0.000 1.181 149 A CA 2.310 54.488 52.037 0.235 0.000 0.620 149 A CB -1.361 17.829 19.000 0.316 0.000 0.819 149 A HN 0.274 nan 8.150 nan 0.000 0.442 150 T N 0.432 114.979 114.554 -0.013 0.000 2.684 150 T HA -0.120 4.231 4.350 0.002 0.000 0.267 150 T C 1.793 176.427 174.700 -0.110 0.000 1.036 150 T CA 1.595 63.672 62.100 -0.038 0.000 1.148 150 T CB -0.412 68.439 68.868 -0.029 0.000 0.863 150 T HN 0.421 nan 8.240 nan 0.000 0.436 151 I N 0.801 121.201 120.570 -0.282 0.000 2.252 151 I HA -0.117 4.054 4.170 0.002 0.000 0.245 151 I C 2.849 178.754 176.117 -0.353 0.000 1.102 151 I CA 1.166 62.255 61.300 -0.352 0.000 1.385 151 I CB -0.333 37.340 38.000 -0.546 0.000 1.064 151 I HN 0.230 nan 8.210 nan 0.000 0.414 152 E N 0.411 120.283 120.200 -0.546 0.000 2.204 152 E HA -0.285 4.066 4.350 0.002 0.000 0.194 152 E C 1.934 178.480 176.600 -0.090 0.000 0.989 152 E CA 1.367 57.479 56.400 -0.481 0.000 0.824 152 E CB -0.031 29.122 29.700 -0.910 0.000 0.756 152 E HN 0.580 nan 8.360 nan 0.000 0.477 153 H N -0.301 118.700 119.070 -0.115 0.000 2.372 153 H HA 0.073 4.630 4.556 0.001 0.000 0.301 153 H C 2.190 177.534 175.328 0.026 0.000 1.065 153 H CA 1.954 57.993 56.048 -0.014 0.000 1.364 153 H CB 0.105 29.856 29.762 -0.019 0.000 1.406 153 H HN 0.003 nan 8.280 nan 0.000 0.521 154 S N 0.398 116.121 115.700 0.039 0.000 2.348 154 S HA -0.146 4.325 4.470 0.002 0.000 0.221 154 S C 2.282 176.913 174.600 0.052 0.000 1.033 154 S CA 1.365 59.575 58.200 0.018 0.000 1.010 154 S CB -0.434 62.766 63.200 -0.000 0.000 0.891 154 S HN 0.338 nan 8.310 nan 0.000 0.442 155 L N 2.142 123.405 121.223 0.066 0.000 2.042 155 L HA -0.158 4.183 4.340 0.002 0.000 0.210 155 L C 2.498 179.632 176.870 0.440 0.000 1.076 155 L CA 1.169 56.143 54.840 0.224 0.000 0.749 155 L CB -0.607 41.511 42.059 0.098 0.000 0.893 155 L HN 0.406 nan 8.230 nan 0.000 0.432 156 N N -0.789 118.109 118.700 0.330 0.000 2.520 156 N HA -0.229 4.512 4.740 0.002 0.000 0.185 156 N C 1.723 177.207 175.510 -0.045 0.000 1.068 156 N CA 0.906 54.039 53.050 0.138 0.000 0.911 156 N CB 0.177 38.683 38.487 0.032 0.000 0.961 156 N HN 0.417 nan 8.380 nan 0.000 0.446 157 Y N 1.204 121.392 120.300 -0.187 0.000 2.262 157 Y HA 0.014 4.565 4.550 0.001 0.000 0.295 157 Y C 2.590 178.299 175.900 -0.319 0.000 1.121 157 Y CA 1.092 59.030 58.100 -0.270 0.000 1.144 157 Y CB -0.146 38.161 38.460 -0.254 0.000 1.043 157 Y HN -0.117 nan 8.280 nan 0.000 0.528 158 K N -0.300 119.995 120.400 -0.175 0.000 2.044 158 K HA -0.267 4.054 4.320 0.002 0.000 0.210 158 K C 1.158 177.439 176.600 -0.531 0.000 1.049 158 K CA 2.322 58.377 56.287 -0.387 0.000 0.927 158 K CB -0.575 31.649 32.500 -0.460 0.000 0.713 158 K HN 0.478 nan 8.250 nan 0.000 0.443 159 Y N -0.539 119.659 120.300 -0.170 0.000 2.466 159 Y HA 0.100 4.651 4.550 0.001 0.000 0.272 159 Y C 0.015 175.858 175.900 -0.096 0.000 1.169 159 Y CA 0.231 58.284 58.100 -0.079 0.000 1.285 159 Y CB 0.229 38.707 38.460 0.029 0.000 1.078 159 Y HN 0.220 nan 8.280 nan 0.000 0.523 160 H N -1.267 117.725 119.070 -0.130 0.000 2.958 160 H HA -0.206 4.351 4.556 0.001 0.000 0.274 160 H C 1.702 176.916 175.328 -0.191 0.000 1.184 160 H CA 0.852 56.794 56.048 -0.177 0.000 1.143 160 H CB -1.545 28.128 29.762 -0.148 0.000 1.297 160 H HN 0.646 nan 8.280 nan 0.000 0.356 161 G N -1.232 107.443 108.800 -0.208 0.000 2.234 161 G HA2 -0.218 3.743 3.960 0.002 0.000 0.235 161 G HA3 -0.218 3.743 3.960 0.002 0.000 0.235 161 G C 0.033 174.623 174.900 -0.516 0.000 0.997 161 G CA 0.868 45.744 45.100 -0.373 0.000 0.623 161 G HN 1.032 nan 8.290 nan 0.000 0.514 162 E N 0.678 120.675 120.200 -0.338 0.000 2.055 162 E HA 0.673 5.024 4.350 0.002 0.000 0.274 162 E C -0.523 175.909 176.600 -0.280 0.000 0.949 162 E CA -0.884 55.356 56.400 -0.266 0.000 0.775 162 E CB 0.414 30.052 29.700 -0.104 0.000 1.097 162 E HN 0.442 nan 8.360 nan 0.000 0.404 163 F N 2.746 122.613 119.950 -0.139 0.000 2.396 163 F HA 0.417 4.946 4.527 0.003 0.000 0.343 163 F C -1.742 173.899 175.800 -0.265 0.000 1.104 163 F CA -2.661 55.157 58.000 -0.304 0.000 1.161 163 F CB 1.458 40.321 39.000 -0.227 0.000 1.146 163 F HN 0.271 nan 8.300 nan 0.000 0.522 164 P HA -0.016 nan 4.420 nan 0.000 0.266 164 P C 0.752 178.026 177.300 -0.043 0.000 1.193 164 P CA 0.115 63.161 63.100 -0.089 0.000 0.770 164 P CB 0.726 32.348 31.700 -0.130 0.000 0.836 165 E N 1.915 122.105 120.200 -0.017 0.000 2.077 165 E HA -0.191 4.160 4.350 0.002 0.000 0.193 165 E C 1.391 177.977 176.600 -0.023 0.000 0.989 165 E CA 1.514 57.911 56.400 -0.005 0.000 0.800 165 E CB -0.431 29.271 29.700 0.002 0.000 0.746 165 E HN 0.621 nan 8.360 nan 0.000 0.452 166 D N 1.290 121.671 120.400 -0.031 0.000 2.126 166 D HA -0.222 4.419 4.640 0.002 0.000 0.190 166 D C 1.924 178.181 176.300 -0.072 0.000 1.001 166 D CA 1.052 55.030 54.000 -0.036 0.000 0.841 166 D CB -0.676 40.108 40.800 -0.027 0.000 0.949 166 D HN 0.135 nan 8.370 nan 0.000 0.446 167 I N 1.319 121.812 120.570 -0.128 0.000 2.127 167 I HA -0.220 3.951 4.170 0.002 0.000 0.241 167 I C 2.467 178.419 176.117 -0.275 0.000 1.075 167 I CA 1.042 62.193 61.300 -0.249 0.000 1.334 167 I CB -1.020 36.736 38.000 -0.405 0.000 1.040 167 I HN 0.107 nan 8.210 nan 0.000 0.405 168 K N 0.425 120.720 120.400 -0.175 0.000 2.052 168 K HA -0.296 4.025 4.320 0.002 0.000 0.215 168 K C 2.417 179.005 176.600 -0.019 0.000 1.053 168 K CA 2.870 59.129 56.287 -0.048 0.000 0.934 168 K CB -0.372 32.160 32.500 0.055 0.000 0.717 168 K HN 0.431 nan 8.250 nan 0.000 0.450 169 R N 1.388 121.877 120.500 -0.017 0.000 2.073 169 R HA -0.066 4.275 4.340 0.002 0.000 0.229 169 R C 2.064 178.371 176.300 0.013 0.000 1.120 169 R CA 1.746 57.849 56.100 0.006 0.000 0.967 169 R CB -0.880 29.423 30.300 0.004 0.000 0.862 169 R HN 0.142 nan 8.270 nan 0.000 0.436 170 R N 0.648 121.139 120.500 -0.015 0.000 2.083 170 R HA 0.069 4.410 4.340 0.002 0.000 0.237 170 R C 2.305 178.633 176.300 0.047 0.000 1.137 170 R CA 1.807 57.907 56.100 0.000 0.000 0.951 170 R CB -0.641 29.634 30.300 -0.042 0.000 0.851 170 R HN 0.496 nan 8.270 nan 0.000 0.434 171 L N 0.110 121.340 121.223 0.012 0.000 2.141 171 L HA -0.088 4.253 4.340 0.002 0.000 0.209 171 L C 2.549 179.637 176.870 0.364 0.000 1.094 171 L CA 1.374 56.312 54.840 0.163 0.000 0.763 171 L CB -0.519 41.519 42.059 -0.036 0.000 0.908 171 L HN 0.377 nan 8.230 nan 0.000 0.437 172 E N 0.383 120.693 120.200 0.182 0.000 2.107 172 E HA -0.205 4.146 4.350 0.002 0.000 0.191 172 E C 2.129 178.777 176.600 0.081 0.000 0.982 172 E CA 0.818 57.295 56.400 0.128 0.000 0.809 172 E CB 0.150 29.895 29.700 0.076 0.000 0.756 172 E HN 0.265 nan 8.360 nan 0.000 0.459 173 L N 1.023 122.298 121.223 0.086 0.000 1.948 173 L HA -0.132 4.208 4.340 0.002 0.000 0.212 173 L C 2.350 179.278 176.870 0.097 0.000 1.074 173 L CA 2.238 57.118 54.840 0.068 0.000 0.753 173 L CB -1.250 40.845 42.059 0.061 0.000 0.888 173 L HN 0.011 nan 8.230 nan 0.000 0.432 174 T N -0.771 113.883 114.554 0.167 0.000 2.680 174 T HA -0.282 4.069 4.350 0.002 0.000 0.268 174 T C 2.129 176.940 174.700 0.185 0.000 1.033 174 T CA 1.836 64.084 62.100 0.247 0.000 1.152 174 T CB -0.575 68.510 68.868 0.362 0.000 0.859 174 T HN 0.578 nan 8.240 nan 0.000 0.452 175 S N 0.723 116.460 115.700 0.061 0.000 2.374 175 S HA -0.202 4.269 4.470 0.002 0.000 0.227 175 S C 1.950 176.421 174.600 -0.216 0.000 1.037 175 S CA 1.631 59.556 58.200 -0.458 0.000 1.024 175 S CB -0.219 62.675 63.200 -0.510 0.000 0.861 175 S HN 0.613 nan 8.310 nan 0.000 0.456 176 K N 0.366 120.717 120.400 -0.081 0.000 2.097 176 K HA 0.062 4.383 4.320 0.002 0.000 0.205 176 K C 2.113 178.750 176.600 0.062 0.000 1.050 176 K CA 1.444 57.709 56.287 -0.037 0.000 0.938 176 K CB -0.329 32.142 32.500 -0.048 0.000 0.718 176 K HN 0.435 nan 8.250 nan 0.000 0.442 177 I N 1.589 122.201 120.570 0.070 0.000 2.142 177 I HA -0.282 3.889 4.170 0.002 0.000 0.240 177 I C 2.662 178.845 176.117 0.110 0.000 1.078 177 I CA 1.101 62.459 61.300 0.096 0.000 1.343 177 I CB -0.570 37.493 38.000 0.105 0.000 1.046 177 I HN 0.143 nan 8.210 nan 0.000 0.405 178 A N 1.067 123.957 122.820 0.116 0.000 1.884 178 A HA -0.324 3.997 4.320 0.002 0.000 0.219 178 A C 2.310 179.941 177.584 0.078 0.000 1.197 178 A CA 2.071 54.173 52.037 0.109 0.000 0.637 178 A CB -1.333 17.736 19.000 0.114 0.000 0.827 178 A HN 0.493 nan 8.150 nan 0.000 0.450 179 F N 0.181 120.091 119.950 -0.068 0.000 2.091 179 F HA -0.271 4.256 4.527 0.001 0.000 0.299 179 F C 2.626 178.411 175.800 -0.024 0.000 1.103 179 F CA 2.321 60.285 58.000 -0.060 0.000 1.228 179 F CB -0.079 38.870 39.000 -0.086 0.000 0.984 179 F HN 0.207 nan 8.300 nan 0.000 0.477 180 Q N 0.207 120.184 119.800 0.295 0.000 2.079 180 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 180 Q C 2.307 178.334 176.000 0.044 0.000 0.974 180 Q CA 1.514 57.434 55.803 0.195 0.000 0.840 180 Q CB -0.971 27.865 28.738 0.164 0.000 0.898 180 Q HN 0.516 nan 8.270 nan 0.000 0.430 181 L N 1.671 122.913 121.223 0.031 0.000 2.013 181 L HA -0.211 4.130 4.340 0.002 0.000 0.212 181 L C 1.608 178.463 176.870 -0.026 0.000 1.073 181 L CA 2.023 56.866 54.840 0.005 0.000 0.753 181 L CB -0.627 41.435 42.059 0.006 0.000 0.890 181 L HN 0.094 nan 8.230 nan 0.000 0.432 182 D N -0.943 119.410 120.400 -0.079 0.000 2.144 182 D HA -0.171 4.470 4.640 0.002 0.000 0.200 182 D C 2.086 178.294 176.300 -0.153 0.000 0.978 182 D CA 1.019 54.949 54.000 -0.116 0.000 0.833 182 D CB 0.152 40.838 40.800 -0.189 0.000 0.961 182 D HN 0.390 nan 8.370 nan 0.000 0.470 183 E N 0.960 121.013 120.200 -0.246 0.000 2.072 183 E HA -0.131 4.220 4.350 0.002 0.000 0.191 183 E C 1.865 178.428 176.600 -0.063 0.000 0.985 183 E CA 0.931 57.206 56.400 -0.208 0.000 0.801 183 E CB 0.039 29.635 29.700 -0.174 0.000 0.750 183 E HN 0.153 nan 8.360 nan 0.000 0.452 184 E N -0.211 119.977 120.200 -0.021 0.000 2.031 184 E HA -0.161 4.190 4.350 0.002 0.000 0.193 184 E C 1.985 178.588 176.600 0.006 0.000 0.994 184 E CA 0.971 57.372 56.400 0.001 0.000 0.800 184 E CB -0.308 29.401 29.700 0.015 0.000 0.752 184 E HN 0.322 nan 8.360 nan 0.000 0.447 185 M N 0.723 120.343 119.600 0.033 0.000 2.213 185 M HA -0.139 4.342 4.480 0.002 0.000 0.263 185 M C 2.260 178.612 176.300 0.086 0.000 1.062 185 M CA 1.346 56.706 55.300 0.100 0.000 1.105 185 M CB -0.926 31.771 32.600 0.163 0.000 1.385 185 M HN 0.146 nan 8.290 nan 0.000 0.417 186 R N -0.189 120.334 120.500 0.039 0.000 2.115 186 R HA -0.147 4.194 4.340 0.002 0.000 0.230 186 R C 1.799 177.991 176.300 -0.180 0.000 1.111 186 R CA 1.327 57.367 56.100 -0.101 0.000 0.976 186 R CB -0.637 29.629 30.300 -0.057 0.000 0.870 186 R HN 0.281 nan 8.270 nan 0.000 0.445 187 Q N 1.171 120.911 119.800 -0.101 0.000 2.234 187 Q HA -0.049 4.292 4.340 0.002 0.000 0.206 187 Q C 1.347 177.278 176.000 -0.115 0.000 0.980 187 Q CA 1.885 57.632 55.803 -0.093 0.000 0.869 187 Q CB 0.037 28.745 28.738 -0.050 0.000 0.912 187 Q HN 0.729 nan 8.270 nan 0.000 0.436 188 I N -3.798 116.697 120.570 -0.126 0.000 3.707 188 I HA 0.294 4.465 4.170 0.002 0.000 0.330 188 I C 1.266 177.251 176.117 -0.220 0.000 1.572 188 I CA -0.493 60.730 61.300 -0.129 0.000 1.104 188 I CB 0.278 38.241 38.000 -0.061 0.000 1.240 188 I HN -0.100 nan 8.210 nan 0.000 0.475 189 R N 1.958 122.198 120.500 -0.433 0.000 2.191 189 R HA -0.258 4.083 4.340 0.002 0.000 0.248 189 R C 1.414 177.386 176.300 -0.548 0.000 1.127 189 R CA 2.915 58.492 56.100 -0.872 0.000 0.943 189 R CB -0.214 29.577 30.300 -0.848 0.000 0.891 189 R HN 0.495 nan 8.270 nan 0.000 0.439 190 D N -0.513 119.684 120.400 -0.339 0.000 2.149 190 D HA -0.129 4.512 4.640 0.002 0.000 0.201 190 D C 1.541 177.762 176.300 -0.131 0.000 0.972 190 D CA 1.061 54.929 54.000 -0.219 0.000 0.835 190 D CB -0.437 40.268 40.800 -0.159 0.000 0.966 190 D HN 0.317 nan 8.370 nan 0.000 0.476 191 D N 0.892 121.228 120.400 -0.107 0.000 2.117 191 D HA -0.085 4.556 4.640 0.002 0.000 0.197 191 D C 2.288 178.575 176.300 -0.021 0.000 0.987 191 D CA 0.471 54.441 54.000 -0.051 0.000 0.829 191 D CB -0.168 40.608 40.800 -0.041 0.000 0.961 191 D HN 0.162 nan 8.370 nan 0.000 0.460 192 I N 0.356 120.915 120.570 -0.019 0.000 2.118 192 I HA -0.299 3.872 4.170 0.002 0.000 0.241 192 I C 2.466 178.634 176.117 0.084 0.000 1.070 192 I CA 1.237 62.574 61.300 0.062 0.000 1.327 192 I CB -0.232 37.870 38.000 0.170 0.000 1.034 192 I HN 0.002 nan 8.210 nan 0.000 0.405 193 K N 0.433 120.855 120.400 0.037 0.000 2.032 193 K HA -0.264 4.057 4.320 0.002 0.000 0.209 193 K C 2.109 178.757 176.600 0.081 0.000 1.048 193 K CA 1.805 58.134 56.287 0.070 0.000 0.927 193 K CB -0.264 32.190 32.500 -0.076 0.000 0.712 193 K HN 0.359 nan 8.250 nan 0.000 0.441 194 E N 0.692 120.913 120.200 0.035 0.000 2.110 194 E HA -0.207 4.144 4.350 0.002 0.000 0.193 194 E C 1.906 178.545 176.600 0.066 0.000 0.988 194 E CA 1.073 57.500 56.400 0.045 0.000 0.804 194 E CB -0.024 29.686 29.700 0.017 0.000 0.745 194 E HN 0.326 nan 8.360 nan 0.000 0.458 195 A N 0.723 123.579 122.820 0.060 0.000 1.898 195 A HA -0.201 4.120 4.320 0.002 0.000 0.216 195 A C 2.050 179.687 177.584 0.088 0.000 1.181 195 A CA 1.479 53.554 52.037 0.062 0.000 0.620 195 A CB -0.426 18.604 19.000 0.048 0.000 0.819 195 A HN 0.320 nan 8.150 nan 0.000 0.442 196 Q N -1.167 118.700 119.800 0.111 0.000 2.230 196 Q HA 0.004 4.345 4.340 0.002 0.000 0.202 196 Q C 1.666 177.768 176.000 0.169 0.000 0.963 196 Q CA 0.828 56.711 55.803 0.133 0.000 0.866 196 Q CB -0.137 28.693 28.738 0.154 0.000 0.931 196 Q HN 0.517 nan 8.270 nan 0.000 0.452 197 L N -0.078 121.244 121.223 0.166 0.000 2.313 197 L HA -0.058 4.283 4.340 0.002 0.000 0.214 197 L C 0.895 177.944 176.870 0.298 0.000 1.119 197 L CA 0.971 55.920 54.840 0.181 0.000 0.809 197 L CB 0.041 42.178 42.059 0.129 0.000 0.933 197 L HN 0.164 nan 8.230 nan 0.000 0.449 198 L N 0.975 122.361 121.223 0.271 0.000 2.974 198 L HA 0.022 4.363 4.340 0.002 0.000 0.250 198 L C 0.603 177.636 176.870 0.272 0.000 1.376 198 L CA -0.464 54.562 54.840 0.311 0.000 1.170 198 L CB -1.786 40.336 42.059 0.105 0.000 1.577 198 L HN 0.098 nan 8.230 nan 0.000 0.429 199 F N 0.000 119.968 119.950 0.031 0.000 2.286 199 F HA 0.000 4.528 4.527 0.002 0.000 0.279 199 F CA 0.000 58.016 58.000 0.027 0.000 1.383 199 F CB 0.000 39.015 39.000 0.024 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574