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 2v47_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.537 176.600 -0.106 0.000 0.988 18 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 18 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 19 V N 2.404 122.318 119.914 0.001 0.000 0.625 19 V HA -0.505 3.615 4.120 -0.000 0.000 0.092 19 V C 1.236 177.435 176.094 0.175 0.000 1.557 19 V CA 2.914 65.278 62.300 0.106 0.000 3.302 19 V CB -1.944 30.009 31.823 0.216 0.000 0.571 19 V HN 0.872 nan 8.190 nan 0.000 0.581 20 Y N 0.459 120.760 120.300 0.001 0.000 2.893 20 Y HA 0.600 5.150 4.550 -0.000 0.000 0.195 20 Y C 1.598 177.499 175.900 0.001 0.000 0.964 20 Y CA 1.165 59.266 58.100 0.000 0.000 1.596 20 Y CB -0.431 38.028 38.460 -0.001 0.000 1.247 20 Y HN 0.499 nan 8.280 nan 0.000 0.464 21 T N -2.125 112.264 114.554 -0.275 0.000 3.941 21 T HA 0.303 4.653 4.350 -0.000 0.000 0.320 21 T C -0.536 173.951 174.700 -0.354 0.000 0.912 21 T CA -0.506 61.472 62.100 -0.203 0.000 0.989 21 T CB -0.899 67.971 68.868 0.003 0.000 1.177 21 T HN 0.298 nan 8.240 nan 0.000 0.507 22 I N 3.147 123.245 120.570 -0.787 0.000 2.755 22 I HA -0.217 3.953 4.170 -0.000 0.000 0.138 22 I C 0.900 176.901 176.117 -0.194 0.000 0.888 22 I CA 0.843 61.825 61.300 -0.530 0.000 2.763 22 I CB -0.616 37.175 38.000 -0.348 0.000 0.573 22 I HN 0.546 nan 8.210 nan 0.000 0.352 23 D N 5.000 125.360 120.400 -0.066 0.000 2.106 23 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 23 D C 1.402 177.706 176.300 0.006 0.000 0.977 23 D CA 1.033 55.036 54.000 0.005 0.000 0.844 23 D CB 0.201 41.040 40.800 0.065 0.000 1.002 23 D HN 0.686 nan 8.370 nan 0.000 0.461 24 E N 0.727 120.940 120.200 0.021 0.000 2.428 24 E HA -0.000 4.349 4.350 -0.000 0.000 0.199 24 E C 1.200 177.802 176.600 0.003 0.000 1.172 24 E CA -0.198 56.216 56.400 0.023 0.000 0.941 24 E CB -0.014 29.708 29.700 0.037 0.000 1.001 24 E HN 0.123 nan 8.360 nan 0.000 0.501 25 A N 0.349 123.156 122.820 -0.020 0.000 2.119 25 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 25 A C 1.518 179.092 177.584 -0.017 0.000 1.153 25 A CA 0.763 52.782 52.037 -0.030 0.000 0.692 25 A CB 0.028 18.995 19.000 -0.056 0.000 0.799 25 A HN 0.307 nan 8.150 nan 0.000 0.458 26 A N 1.251 124.067 122.820 -0.008 0.000 3.004 26 A HA 0.509 4.829 4.320 -0.000 0.000 0.286 26 A C 0.617 178.210 177.584 0.015 0.000 1.632 26 A CA -0.549 51.487 52.037 -0.002 0.000 1.339 26 A CB -0.572 18.426 19.000 -0.004 0.000 1.136 26 A HN 0.677 nan 8.150 nan 0.000 0.577 35 A N 1.501 124.339 122.820 0.029 0.000 3.089 35 A HA 0.675 4.995 4.320 -0.000 0.000 0.137 35 A C 0.113 177.721 177.584 0.040 0.000 1.386 35 A CA 1.240 53.296 52.037 0.032 0.000 1.843 35 A CB -0.587 18.434 19.000 0.035 0.000 1.765 35 A HN 0.991 nan 8.150 nan 0.000 0.779 36 K N -1.548 118.891 120.400 0.064 0.000 1.685 36 K HA 0.405 4.725 4.320 -0.000 0.000 0.302 36 K C -1.511 175.183 176.600 0.156 0.000 0.904 36 K CA 0.080 56.416 56.287 0.082 0.000 0.412 36 K CB -0.484 32.065 32.500 0.081 0.000 3.238 36 K HN 0.400 nan 8.250 nan 0.000 1.154 37 F N 3.811 123.757 119.950 -0.006 0.000 2.351 37 F HA 0.288 4.815 4.527 -0.000 0.000 0.362 37 F C -0.464 175.331 175.800 -0.009 0.000 1.131 37 F CA -0.869 57.127 58.000 -0.006 0.000 1.187 37 F CB 0.445 39.441 39.000 -0.007 0.000 1.434 37 F HN 0.249 nan 8.300 nan 0.000 0.553 38 D N 5.869 126.469 120.400 0.334 0.000 2.554 38 D HA -0.068 4.572 4.640 -0.000 0.000 0.251 38 D C -0.155 176.112 176.300 -0.054 0.000 1.213 38 D CA 1.188 55.256 54.000 0.113 0.000 0.900 38 D CB 0.578 41.446 40.800 0.112 0.000 1.135 38 D HN 0.696 nan 8.370 nan 0.000 0.522 39 E N 0.819 120.934 120.200 -0.141 0.000 4.176 39 E HA 0.047 4.397 4.350 -0.000 0.000 0.222 39 E C -0.225 176.290 176.600 -0.141 0.000 1.142 39 E CA -0.120 56.141 56.400 -0.231 0.000 1.400 39 E CB 0.977 30.435 29.700 -0.403 0.000 1.206 39 E HN 0.147 nan 8.360 nan 0.000 0.413 40 T N 0.031 114.530 114.554 -0.090 0.000 3.697 40 T HA 0.244 4.594 4.350 -0.000 0.000 0.260 40 T C -0.301 174.355 174.700 -0.074 0.000 0.998 40 T CA -0.141 61.915 62.100 -0.073 0.000 1.128 40 T CB -0.007 68.832 68.868 -0.049 0.000 1.082 40 T HN -0.016 nan 8.240 nan 0.000 0.541 41 V N 1.883 121.750 119.914 -0.080 0.000 2.904 41 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 41 V C 0.316 176.340 176.094 -0.115 0.000 1.067 41 V CA -0.424 61.827 62.300 -0.082 0.000 1.044 41 V CB 1.681 33.472 31.823 -0.053 0.000 1.050 41 V HN 0.603 nan 8.190 nan 0.000 0.475 42 E N 1.044 121.148 120.200 -0.160 0.000 2.459 42 E HA 0.652 5.002 4.350 -0.000 0.000 0.275 42 E C -1.750 174.732 176.600 -0.196 0.000 0.987 42 E CA -0.810 55.447 56.400 -0.238 0.000 0.828 42 E CB 2.532 31.923 29.700 -0.515 0.000 1.428 42 E HN 0.278 nan 8.360 nan 0.000 0.457 43 V N 1.565 121.372 119.914 -0.177 0.000 2.546 43 V HA 0.171 4.291 4.120 -0.000 0.000 0.260 43 V C -1.107 175.015 176.094 0.047 0.000 0.933 43 V CA -0.480 61.786 62.300 -0.056 0.000 0.994 43 V CB 0.007 31.824 31.823 -0.010 0.000 1.160 43 V HN 0.554 nan 8.190 nan 0.000 0.523 44 H N 2.429 121.496 119.070 -0.005 0.000 2.742 44 H HA 0.730 5.286 4.556 -0.000 0.000 0.302 44 H C 0.308 175.633 175.328 -0.004 0.000 1.069 44 H CA 0.139 56.184 56.048 -0.005 0.000 1.446 44 H CB 1.362 31.121 29.762 -0.006 0.000 1.462 44 H HN 0.712 nan 8.280 nan 0.000 0.499 45 A N 3.934 126.822 122.820 0.113 0.000 2.532 45 A HA 0.319 4.639 4.320 -0.000 0.000 0.296 45 A C -0.849 176.752 177.584 0.028 0.000 1.058 45 A CA -1.134 50.937 52.037 0.056 0.000 0.729 45 A CB 1.381 20.407 19.000 0.044 0.000 1.285 45 A HN 0.480 nan 8.150 nan 0.000 0.396 46 K N 1.008 121.416 120.400 0.014 0.000 2.632 46 K HA 0.862 5.182 4.320 -0.000 0.000 0.267 46 K C 0.482 177.085 176.600 0.005 0.000 1.028 46 K CA 0.063 56.351 56.287 0.003 0.000 1.045 46 K CB 0.417 32.914 32.500 -0.005 0.000 1.400 46 K HN 1.335 nan 8.250 nan 0.000 0.522 47 L N -4.675 116.549 121.223 0.001 0.000 2.229 47 L HA 0.421 4.761 4.340 -0.000 0.000 0.292 47 L C -0.157 176.712 176.870 -0.000 0.000 0.588 47 L CA -0.988 53.853 54.840 0.002 0.000 1.193 47 L CB 0.307 42.368 42.059 0.004 0.000 1.675 47 L HN 0.564 nan 8.230 nan 0.000 0.339 48 G N -0.172 108.629 108.800 0.000 0.000 2.410 48 G HA2 0.625 4.585 3.960 -0.000 0.000 0.330 48 G HA3 0.625 4.585 3.960 -0.000 0.000 0.330 48 G C 0.292 175.191 174.900 -0.002 0.000 1.142 48 G CA -0.450 44.649 45.100 -0.001 0.000 0.902 48 G HN 0.659 nan 8.290 nan 0.000 0.491 49 I N 0.193 120.762 120.570 -0.003 0.000 2.473 49 I HA 0.019 4.189 4.170 -0.000 0.000 0.167 49 I C 0.210 176.325 176.117 -0.002 0.000 1.039 49 I CA 0.539 61.837 61.300 -0.004 0.000 1.354 49 I CB -0.038 37.959 38.000 -0.004 0.000 1.170 49 I HN 0.204 nan 8.210 nan 0.000 0.421 50 D N 1.267 121.666 120.400 -0.002 0.000 2.736 50 D HA 0.262 4.902 4.640 -0.000 0.000 0.293 50 D C -2.288 174.011 176.300 -0.001 0.000 1.241 50 D CA -1.163 52.836 54.000 -0.001 0.000 0.965 50 D CB 0.173 40.972 40.800 -0.002 0.000 0.992 50 D HN 0.144 nan 8.370 nan 0.000 0.510 51 P HA -0.060 nan 4.420 nan 0.000 0.231 51 P C 0.449 177.749 177.300 0.000 0.000 1.210 51 P CA 0.446 63.546 63.100 -0.000 0.000 1.332 51 P CB 0.123 31.823 31.700 0.000 0.000 1.594 52 R N 0.109 120.609 120.500 -0.000 0.000 3.813 52 R HA -0.260 4.080 4.340 -0.000 0.000 0.161 52 R C 1.553 177.853 176.300 -0.000 0.000 0.584 52 R CA 1.121 57.221 56.100 -0.000 0.000 0.975 52 R CB -1.492 28.809 30.300 0.000 0.000 0.890 52 R HN 0.250 nan 8.270 nan 0.000 0.600 53 R N 1.436 121.936 120.500 0.000 0.000 2.029 53 R HA 0.126 4.466 4.340 -0.000 0.000 0.210 53 R C 1.105 177.405 176.300 0.000 0.000 1.272 53 R CA 0.878 56.978 56.100 0.000 0.000 0.998 53 R CB -0.549 29.751 30.300 0.000 0.000 0.823 53 R HN 0.591 nan 8.270 nan 0.000 0.481 54 S N 1.027 116.728 115.700 0.001 0.000 2.622 54 S HA -0.081 4.389 4.470 -0.000 0.000 0.251 54 S C 0.218 174.819 174.600 0.001 0.000 1.402 54 S CA 0.413 58.613 58.200 0.001 0.000 0.972 54 S CB 0.280 63.481 63.200 0.002 0.000 0.913 54 S HN 0.589 nan 8.310 nan 0.000 0.573 55 D N -0.577 119.823 120.400 0.001 0.000 2.729 55 D HA 0.071 4.711 4.640 -0.000 0.000 0.103 55 D C -1.037 175.264 176.300 0.002 0.000 1.389 55 D CA -0.374 53.627 54.000 0.001 0.000 1.457 55 D CB -0.100 40.699 40.800 -0.000 0.000 2.172 55 D HN 0.656 nan 8.370 nan 0.000 0.227 56 Q N 0.463 120.264 119.800 0.002 0.000 2.401 56 Q HA 0.470 4.810 4.340 -0.000 0.000 0.260 56 Q C -0.842 175.161 176.000 0.004 0.000 1.034 56 Q CA -0.394 55.411 55.803 0.003 0.000 0.737 56 Q CB 1.522 30.262 28.738 0.003 0.000 1.227 56 Q HN 0.267 nan 8.270 nan 0.000 0.488 57 N N 3.014 121.717 118.700 0.005 0.000 2.727 57 N HA 0.133 4.873 4.740 -0.000 0.000 0.252 57 N C -0.433 175.080 175.510 0.006 0.000 1.283 57 N CA -0.124 52.929 53.050 0.005 0.000 0.782 57 N CB 1.343 39.832 38.487 0.004 0.000 1.199 57 N HN 0.477 nan 8.380 nan 0.000 0.520 58 V N 1.190 121.109 119.914 0.008 0.000 3.566 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.301 58 V C 0.623 176.722 176.094 0.008 0.000 1.105 58 V CA -0.424 61.881 62.300 0.009 0.000 1.142 58 V CB 0.302 32.132 31.823 0.011 0.000 1.107 58 V HN 0.339 nan 8.190 nan 0.000 0.481 59 R N 1.954 122.459 120.500 0.009 0.000 2.401 59 R HA 0.316 4.656 4.340 -0.000 0.000 0.299 59 R C 0.636 176.940 176.300 0.007 0.000 1.064 59 R CA 0.428 56.532 56.100 0.008 0.000 1.000 59 R CB -0.081 30.224 30.300 0.008 0.000 0.973 59 R HN 1.126 nan 8.270 nan 0.000 0.438 60 G N 2.164 110.968 108.800 0.006 0.000 2.307 60 G HA2 0.108 4.068 3.960 -0.000 0.000 0.271 60 G HA3 0.108 4.068 3.960 -0.000 0.000 0.271 60 G C 0.254 175.158 174.900 0.005 0.000 1.191 60 G CA 0.326 45.429 45.100 0.005 0.000 1.024 60 G HN 0.816 nan 8.290 nan 0.000 0.441 61 T N -1.542 113.015 114.554 0.005 0.000 3.704 61 T HA -0.247 4.103 4.350 -0.000 0.000 0.388 61 T C 0.480 175.185 174.700 0.008 0.000 0.763 61 T CA 0.208 62.311 62.100 0.005 0.000 2.005 61 T CB -2.707 66.163 68.868 0.004 0.000 1.752 61 T HN 1.184 nan 8.240 nan 0.000 0.747 62 V N 1.347 121.266 119.914 0.009 0.000 3.367 62 V HA 0.172 4.292 4.120 -0.000 0.000 0.304 62 V C 2.255 178.357 176.094 0.014 0.000 1.131 62 V CA 0.293 62.600 62.300 0.011 0.000 1.233 62 V CB 0.286 32.117 31.823 0.013 0.000 1.021 62 V HN 1.025 nan 8.190 nan 0.000 0.497 63 S N 2.546 118.255 115.700 0.015 0.000 2.353 63 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 63 S C 0.980 175.596 174.600 0.027 0.000 1.035 63 S CA 0.846 59.057 58.200 0.018 0.000 1.025 63 S CB -0.425 62.784 63.200 0.015 0.000 0.902 63 S HN 1.104 nan 8.310 nan 0.000 0.440 64 L N 1.740 122.981 121.223 0.031 0.000 2.932 64 L HA -0.040 4.300 4.340 -0.000 0.000 0.604 64 L C -2.426 174.482 176.870 0.063 0.000 1.002 64 L CA 0.264 55.134 54.840 0.049 0.000 1.316 64 L CB -0.884 41.206 42.059 0.052 0.000 1.668 64 L HN 0.322 nan 8.230 nan 0.000 0.803 65 P HA 0.073 nan 4.420 nan 0.000 0.237 65 P C -0.231 177.069 177.300 -0.002 0.000 1.701 65 P CA 0.585 63.693 63.100 0.013 0.000 0.955 65 P CB -0.158 31.533 31.700 -0.015 0.000 1.937 66 H N -0.098 118.973 119.070 0.001 0.000 2.865 66 H HA 0.337 4.893 4.556 -0.000 0.000 0.362 66 H C 1.169 176.498 175.328 0.001 0.000 1.114 66 H CA -0.358 55.691 56.048 0.001 0.000 1.208 66 H CB 2.158 31.917 29.762 -0.005 0.000 1.727 66 H HN 0.107 nan 8.280 nan 0.000 0.534 67 G N 2.826 111.761 108.800 0.224 0.000 2.744 67 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.211 67 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.211 67 G C 1.454 176.415 174.900 0.102 0.000 1.143 67 G CA 0.454 45.628 45.100 0.125 0.000 0.788 67 G HN 0.748 nan 8.290 nan 0.000 0.534 68 L N -0.636 120.656 121.223 0.115 0.000 3.406 68 L HA -0.404 3.936 4.340 -0.000 0.000 0.070 68 L C 2.384 179.232 176.870 -0.037 0.000 4.444 68 L CA 2.279 57.086 54.840 -0.056 0.000 0.472 68 L CB -1.231 40.790 42.059 -0.062 0.000 3.549 68 L HN 0.794 nan 8.230 nan 0.000 0.635 69 G N -1.840 106.958 108.800 -0.004 0.000 2.176 69 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 69 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 69 G C 0.111 175.002 174.900 -0.014 0.000 0.979 69 G CA 0.403 45.505 45.100 0.003 0.000 0.641 69 G HN 0.298 nan 8.290 nan 0.000 0.530 70 K N 0.786 121.165 120.400 -0.036 0.000 2.253 70 K HA 0.088 4.408 4.320 -0.000 0.000 0.273 70 K C 0.842 177.432 176.600 -0.018 0.000 1.118 70 K CA 0.177 56.439 56.287 -0.041 0.000 1.100 70 K CB 0.846 33.314 32.500 -0.054 0.000 0.932 70 K HN 0.451 nan 8.250 nan 0.000 0.433 71 Q N 2.446 122.240 119.800 -0.010 0.000 2.600 71 Q HA 0.028 4.368 4.340 -0.000 0.000 0.276 71 Q C -0.608 175.393 176.000 0.002 0.000 1.006 71 Q CA -0.050 55.755 55.803 0.003 0.000 0.942 71 Q CB -0.379 28.364 28.738 0.009 0.000 1.383 71 Q HN 0.271 nan 8.270 nan 0.000 0.414 72 V N 2.768 122.679 119.914 -0.004 0.000 2.441 72 V HA -0.076 4.044 4.120 -0.000 0.000 0.279 72 V C 0.603 176.703 176.094 0.011 0.000 0.990 72 V CA 0.439 62.738 62.300 -0.003 0.000 1.116 72 V CB -0.259 31.559 31.823 -0.009 0.000 0.977 72 V HN 0.465 nan 8.190 nan 0.000 0.470 73 R N 4.014 124.524 120.500 0.017 0.000 2.630 73 R HA 0.154 4.494 4.340 -0.000 0.000 0.286 73 R C -0.398 175.923 176.300 0.036 0.000 1.391 73 R CA -0.187 55.934 56.100 0.036 0.000 1.027 73 R CB -0.231 30.093 30.300 0.040 0.000 1.099 73 R HN 0.527 nan 8.270 nan 0.000 0.525 74 V N 4.778 124.711 119.914 0.031 0.000 2.567 74 V HA 0.273 4.393 4.120 -0.000 0.000 0.289 74 V C 0.230 176.340 176.094 0.026 0.000 1.049 74 V CA -0.690 61.624 62.300 0.023 0.000 0.969 74 V CB 1.588 33.419 31.823 0.013 0.000 0.995 74 V HN 0.556 nan 8.190 nan 0.000 0.471 75 L N 4.130 125.365 121.223 0.020 0.000 2.329 75 L HA 0.871 5.211 4.340 -0.000 0.000 0.279 75 L C 0.061 176.928 176.870 -0.004 0.000 1.014 75 L CA -0.510 54.336 54.840 0.010 0.000 0.814 75 L CB 1.610 43.681 42.059 0.021 0.000 1.257 75 L HN 0.711 nan 8.230 nan 0.000 0.424 76 A N 5.910 128.719 122.820 -0.019 0.000 2.508 76 A HA 0.311 4.631 4.320 -0.000 0.000 0.336 76 A C 0.277 177.844 177.584 -0.028 0.000 1.360 76 A CA -0.427 51.598 52.037 -0.021 0.000 0.841 76 A CB 0.142 19.129 19.000 -0.023 0.000 1.136 76 A HN 0.881 nan 8.150 nan 0.000 0.489 77 I N 2.496 123.054 120.570 -0.020 0.000 3.407 77 I HA -0.022 4.148 4.170 -0.000 0.000 0.308 77 I C 1.521 177.626 176.117 -0.020 0.000 1.151 77 I CA 0.393 61.681 61.300 -0.020 0.000 1.258 77 I CB -0.325 37.669 38.000 -0.011 0.000 1.021 77 I HN 0.712 nan 8.210 nan 0.000 0.543 78 A N 2.019 124.825 122.820 -0.024 0.000 1.848 78 A HA -0.046 4.274 4.320 -0.000 0.000 0.211 78 A C 0.984 178.555 177.584 -0.021 0.000 1.225 78 A CA 1.204 53.228 52.037 -0.021 0.000 0.637 78 A CB 0.069 19.056 19.000 -0.022 0.000 0.867 78 A HN 0.494 nan 8.150 nan 0.000 0.463 79 K N -3.714 116.670 120.400 -0.027 0.000 2.522 79 K HA 0.426 4.746 4.320 -0.000 0.000 0.275 79 K C 0.403 176.983 176.600 -0.034 0.000 1.006 79 K CA -0.092 56.180 56.287 -0.026 0.000 0.890 79 K CB 1.443 33.931 32.500 -0.020 0.000 1.475 79 K HN 0.275 nan 8.250 nan 0.000 0.441 80 G N 0.425 109.207 108.800 -0.030 0.000 3.124 80 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.212 80 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.212 80 G C 0.416 175.298 174.900 -0.032 0.000 1.181 80 G CA 0.318 45.397 45.100 -0.034 0.000 0.803 80 G HN 0.565 nan 8.290 nan 0.000 0.529 81 E N -0.298 119.885 120.200 -0.028 0.000 2.447 81 E HA 0.085 4.435 4.350 -0.000 0.000 0.204 81 E C 0.401 176.984 176.600 -0.027 0.000 0.977 81 E CA 0.100 56.486 56.400 -0.024 0.000 0.950 81 E CB 0.432 30.121 29.700 -0.018 0.000 0.975 81 E HN 0.026 nan 8.360 nan 0.000 0.496 82 K N 1.584 121.963 120.400 -0.034 0.000 2.385 82 K HA 0.263 4.583 4.320 -0.000 0.000 0.229 82 K C -0.238 176.329 176.600 -0.056 0.000 1.089 82 K CA -0.072 56.193 56.287 -0.037 0.000 1.060 82 K CB 0.774 33.254 32.500 -0.033 0.000 1.698 82 K HN 0.064 nan 8.250 nan 0.000 0.469 83 I N 0.816 121.351 120.570 -0.057 0.000 3.597 83 I HA 0.142 4.312 4.170 -0.000 0.000 0.323 83 I C 0.626 176.707 176.117 -0.059 0.000 1.535 83 I CA 0.096 61.346 61.300 -0.083 0.000 1.028 83 I CB 0.241 38.184 38.000 -0.093 0.000 1.354 83 I HN 0.190 nan 8.210 nan 0.000 0.544 84 K N 0.367 120.743 120.400 -0.039 0.000 2.511 84 K HA 0.277 4.597 4.320 -0.000 0.000 0.209 84 K C 0.938 177.528 176.600 -0.017 0.000 1.301 84 K CA 0.245 56.518 56.287 -0.022 0.000 0.967 84 K CB 1.496 33.987 32.500 -0.015 0.000 1.109 84 K HN 0.119 nan 8.250 nan 0.000 0.561 85 E N -0.513 119.674 120.200 -0.021 0.000 2.665 85 E HA 0.176 4.526 4.350 -0.000 0.000 0.225 85 E C 1.048 177.636 176.600 -0.019 0.000 0.922 85 E CA 0.113 56.504 56.400 -0.015 0.000 1.242 85 E CB 1.140 30.834 29.700 -0.010 0.000 1.197 85 E HN 0.149 nan 8.360 nan 0.000 0.581 86 A N 1.158 123.959 122.820 -0.032 0.000 2.016 86 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 86 A C 1.843 179.404 177.584 -0.040 0.000 1.162 86 A CA 0.915 52.930 52.037 -0.036 0.000 0.662 86 A CB -0.086 18.884 19.000 -0.050 0.000 0.812 86 A HN 0.068 nan 8.150 nan 0.000 0.450 87 E N 0.029 120.200 120.200 -0.049 0.000 2.072 87 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 87 E C 1.075 177.676 176.600 0.002 0.000 0.982 87 E CA 1.034 57.412 56.400 -0.037 0.000 0.803 87 E CB -0.069 29.606 29.700 -0.042 0.000 0.755 87 E HN 0.681 nan 8.360 nan 0.000 0.453 88 E N 0.156 120.356 120.200 0.000 0.000 2.403 88 E HA 0.089 4.439 4.350 -0.000 0.000 0.187 88 E C 0.361 176.964 176.600 0.005 0.000 1.073 88 E CA -0.228 56.177 56.400 0.009 0.000 0.888 88 E CB 0.489 30.193 29.700 0.008 0.000 1.035 88 E HN 0.103 nan 8.360 nan 0.000 0.471 89 A N 0.644 123.464 122.820 -0.000 0.000 2.416 89 A HA 0.329 4.649 4.320 -0.000 0.000 0.252 89 A C 1.486 179.073 177.584 0.004 0.000 1.353 89 A CA 0.568 52.604 52.037 -0.001 0.000 0.996 89 A CB -0.670 18.325 19.000 -0.008 0.000 0.961 89 A HN 0.360 nan 8.150 nan 0.000 0.523 90 G N -2.711 106.094 108.800 0.009 0.000 2.195 90 G HA2 0.028 3.988 3.960 -0.000 0.000 0.224 90 G HA3 0.028 3.988 3.960 -0.000 0.000 0.224 90 G C 0.738 175.646 174.900 0.015 0.000 0.990 90 G CA 0.690 45.797 45.100 0.011 0.000 0.639 90 G HN 1.474 nan 8.290 nan 0.000 0.514 91 A N -0.096 122.736 122.820 0.019 0.000 2.733 91 A HA 0.750 5.070 4.320 -0.000 0.000 0.210 91 A C 1.330 178.939 177.584 0.042 0.000 2.062 91 A CA 1.485 53.539 52.037 0.028 0.000 1.765 91 A CB 0.161 19.179 19.000 0.030 0.000 1.287 91 A HN 0.806 nan 8.150 nan 0.000 0.395 92 D N -4.300 116.139 120.400 0.065 0.000 1.698 92 D HA 0.058 4.698 4.640 -0.000 0.000 0.570 92 D C -0.826 175.584 176.300 0.184 0.000 0.983 92 D CA 0.133 54.193 54.000 0.100 0.000 1.141 92 D CB 0.414 41.267 40.800 0.088 0.000 1.773 92 D HN 0.278 nan 8.370 nan 0.000 0.504 93 Y N 1.530 121.830 120.300 0.000 0.000 2.338 93 Y HA 0.564 5.114 4.550 -0.000 0.000 0.333 93 Y C -1.219 174.681 175.900 -0.000 0.000 0.968 93 Y CA -0.908 57.192 58.100 0.000 0.000 1.123 93 Y CB 2.017 40.477 38.460 0.000 0.000 1.165 93 Y HN -0.146 nan 8.280 nan 0.000 0.452 94 V N 5.723 125.451 119.914 -0.310 0.000 2.612 94 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 94 V C 0.274 176.192 176.094 -0.293 0.000 1.059 94 V CA -0.348 61.826 62.300 -0.210 0.000 0.886 94 V CB 1.386 33.142 31.823 -0.112 0.000 1.007 94 V HN 0.946 nan 8.190 nan 0.000 0.426 95 G N 2.778 111.455 108.800 -0.205 0.000 2.975 95 G HA2 0.788 4.748 3.960 -0.000 0.000 0.159 95 G HA3 0.788 4.748 3.960 -0.000 0.000 0.159 95 G C 0.404 175.245 174.900 -0.098 0.000 1.525 95 G CA 0.319 45.320 45.100 -0.165 0.000 1.075 95 G HN 1.086 nan 8.290 nan 0.000 0.574 96 G N -1.897 106.866 108.800 -0.061 0.000 3.198 96 G HA2 0.398 4.358 3.960 -0.000 0.000 0.166 96 G HA3 0.398 4.358 3.960 -0.000 0.000 0.166 96 G C 0.078 174.962 174.900 -0.026 0.000 1.134 96 G CA -0.026 45.049 45.100 -0.042 0.000 0.941 96 G HN 0.396 nan 8.290 nan 0.000 0.639 97 E N 0.417 120.605 120.200 -0.020 0.000 2.474 97 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 97 E C 1.102 177.697 176.600 -0.009 0.000 1.039 97 E CA 0.039 56.431 56.400 -0.013 0.000 0.881 97 E CB 0.598 30.291 29.700 -0.011 0.000 0.970 97 E HN 0.534 nan 8.360 nan 0.000 0.486 98 E N 0.472 120.666 120.200 -0.010 0.000 2.502 98 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 98 E C 1.094 177.694 176.600 -0.000 0.000 1.062 98 E CA 0.298 56.696 56.400 -0.004 0.000 0.867 98 E CB 0.161 29.859 29.700 -0.004 0.000 0.888 98 E HN 0.321 nan 8.360 nan 0.000 0.510 99 I N 0.782 121.351 120.570 -0.001 0.000 3.861 99 I HA -0.005 4.165 4.170 -0.000 0.000 0.329 99 I C 1.256 177.374 176.117 0.002 0.000 1.321 99 I CA -0.122 61.180 61.300 0.003 0.000 1.126 99 I CB 0.228 38.230 38.000 0.003 0.000 1.018 99 I HN 0.124 nan 8.210 nan 0.000 0.407 100 I N 0.561 121.131 120.570 0.000 0.000 2.480 100 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 100 I C 1.814 177.932 176.117 0.001 0.000 1.124 100 I CA 1.570 62.870 61.300 0.000 0.000 1.444 100 I CB -0.420 37.579 38.000 -0.001 0.000 1.098 100 I HN 0.389 nan 8.210 nan 0.000 0.428 101 Q N -0.519 119.282 119.800 0.002 0.000 2.081 101 Q HA 0.121 4.461 4.340 -0.000 0.000 0.220 101 Q C 1.673 177.675 176.000 0.004 0.000 0.775 101 Q CA 0.252 56.057 55.803 0.003 0.000 0.983 101 Q CB 0.871 29.610 28.738 0.002 0.000 1.188 101 Q HN 0.433 nan 8.270 nan 0.000 0.458 102 K N 0.261 120.664 120.400 0.005 0.000 2.335 102 K HA 0.395 4.715 4.320 -0.000 0.000 0.195 102 K C 0.783 177.389 176.600 0.010 0.000 1.058 102 K CA 1.104 57.395 56.287 0.007 0.000 0.988 102 K CB 0.320 32.825 32.500 0.008 0.000 0.880 102 K HN 0.155 nan 8.250 nan 0.000 0.513 103 I N -0.047 120.528 120.570 0.010 0.000 2.862 103 I HA 0.740 4.910 4.170 -0.000 0.000 0.285 103 I C 0.145 176.268 176.117 0.009 0.000 1.339 103 I CA -0.077 61.231 61.300 0.012 0.000 1.002 103 I CB 0.462 38.472 38.000 0.017 0.000 1.618 103 I HN 0.866 nan 8.210 nan 0.000 0.593 104 L N 0.312 121.539 121.223 0.008 0.000 3.119 104 L HA 0.698 5.038 4.340 -0.000 0.000 0.362 104 L C -0.403 176.470 176.870 0.005 0.000 1.251 104 L CA 0.605 55.448 54.840 0.006 0.000 0.931 104 L CB -0.993 41.069 42.059 0.005 0.000 1.173 104 L HN 1.527 nan 8.230 nan 0.000 0.547 105 D N -0.532 119.871 120.400 0.005 0.000 2.472 105 D HA 0.815 5.455 4.640 -0.000 0.000 0.248 105 D C 0.490 176.793 176.300 0.004 0.000 1.271 105 D CA 0.782 54.785 54.000 0.004 0.000 0.888 105 D CB 0.888 41.691 40.800 0.004 0.000 1.337 105 D HN 2.171 nan 8.370 nan 0.000 0.526 106 G N -1.911 106.891 108.800 0.004 0.000 2.441 106 G HA2 0.555 4.515 3.960 -0.000 0.000 0.225 106 G HA3 0.555 4.515 3.960 -0.000 0.000 0.225 106 G C 0.139 175.041 174.900 0.003 0.000 1.200 106 G CA 0.672 45.774 45.100 0.004 0.000 0.947 106 G HN 1.536 nan 8.290 nan 0.000 0.484 107 W N -2.114 119.188 121.300 0.003 0.000 1.857 107 W HA 0.645 5.305 4.660 -0.000 0.000 0.244 107 W C 1.360 177.880 176.519 0.003 0.000 0.859 107 W CA 1.784 59.130 57.345 0.003 0.000 1.112 107 W CB -0.246 29.215 29.460 0.002 0.000 0.967 107 W HN 1.590 nan 8.180 nan 0.000 0.524 108 M N 0.020 119.622 119.600 0.003 0.000 2.313 108 M HA 0.470 4.950 4.480 -0.000 0.000 0.400 108 M C 0.718 177.021 176.300 0.005 0.000 0.989 108 M CA 1.912 57.214 55.300 0.004 0.000 0.977 108 M CB -0.570 32.032 32.600 0.003 0.000 1.808 108 M HN 0.568 nan 8.290 nan 0.000 0.613 109 D N -0.947 119.456 120.400 0.006 0.000 2.766 109 D HA 0.582 5.222 4.640 -0.000 0.000 0.284 109 D C 1.146 177.452 176.300 0.009 0.000 1.050 109 D CA 0.980 54.985 54.000 0.008 0.000 0.945 109 D CB -0.673 40.132 40.800 0.008 0.000 1.272 109 D HN 1.361 nan 8.370 nan 0.000 0.482 120 M N 1.169 120.775 119.600 0.010 0.000 2.067 120 M HA 0.933 5.413 4.480 -0.000 0.000 0.286 120 M C 0.065 176.368 176.300 0.004 0.000 0.922 120 M CA 0.016 55.321 55.300 0.008 0.000 0.937 120 M CB 0.687 33.292 32.600 0.008 0.000 1.550 120 M HN 2.613 nan 8.290 nan 0.000 0.433 121 G N 1.019 109.820 108.800 0.002 0.000 2.532 121 G HA2 1.036 4.996 3.960 -0.000 0.000 0.291 121 G HA3 1.036 4.996 3.960 -0.000 0.000 0.291 121 G C 0.266 175.164 174.900 -0.002 0.000 1.349 121 G CA 0.165 45.265 45.100 -0.001 0.000 1.038 121 G HN 2.195 nan 8.290 nan 0.000 0.518 122 A N -2.650 120.168 122.820 -0.003 0.000 3.742 122 A HA 0.869 5.189 4.320 -0.000 0.000 0.282 122 A C -0.897 176.685 177.584 -0.004 0.000 1.117 122 A CA 0.270 52.305 52.037 -0.003 0.000 0.624 122 A CB 0.249 19.248 19.000 -0.002 0.000 1.548 122 A HN 2.100 nan 8.150 nan 0.000 0.723 123 V N -0.100 119.811 119.914 -0.004 0.000 2.495 123 V HA 0.720 4.840 4.120 -0.000 0.000 0.298 123 V C 0.535 176.628 176.094 -0.003 0.000 1.031 123 V CA -0.070 62.228 62.300 -0.004 0.000 0.871 123 V CB 1.155 32.975 31.823 -0.004 0.000 0.988 123 V HN 1.535 nan 8.190 nan 0.000 0.432 124 G N 1.648 110.446 108.800 -0.003 0.000 2.543 124 G HA2 0.751 4.711 3.960 -0.000 0.000 0.267 124 G HA3 0.751 4.711 3.960 -0.000 0.000 0.267 124 G C 0.814 175.713 174.900 -0.002 0.000 1.406 124 G CA 0.720 45.819 45.100 -0.002 0.000 1.048 124 G HN 2.551 nan 8.290 nan 0.000 0.548 125 S N -2.644 113.055 115.700 -0.002 0.000 1.294 125 S HA 0.117 4.587 4.470 -0.000 0.000 0.250 125 S C 1.624 176.224 174.600 -0.001 0.000 0.605 125 S CA 3.087 61.286 58.200 -0.002 0.000 1.070 125 S CB -1.661 61.538 63.200 -0.002 0.000 1.070 125 S HN 2.247 nan 8.310 nan 0.000 0.495 126 K N -2.119 118.280 120.400 -0.001 0.000 1.715 126 K HA 0.812 5.132 4.320 -0.000 0.000 0.119 126 K C 1.392 177.991 176.600 -0.001 0.000 2.136 126 K CA 1.173 57.460 56.287 -0.001 0.000 0.984 126 K CB -1.383 31.116 32.500 -0.001 0.000 2.256 126 K HN 2.255 nan 8.250 nan 0.000 0.370 127 L N 2.053 123.275 121.223 -0.002 0.000 2.698 127 L HA 0.647 4.987 4.340 -0.000 0.000 0.272 127 L C 1.296 178.165 176.870 -0.002 0.000 1.154 127 L CA 0.318 55.157 54.840 -0.002 0.000 0.964 127 L CB -0.747 41.310 42.059 -0.002 0.000 1.272 127 L HN 0.867 nan 8.230 nan 0.000 0.483 128 G N 2.491 111.290 108.800 -0.001 0.000 3.263 128 G HA2 0.403 4.363 3.960 -0.000 0.000 0.246 128 G HA3 0.403 4.363 3.960 -0.000 0.000 0.246 128 G C 0.921 175.821 174.900 -0.001 0.000 0.982 128 G CA 0.405 45.504 45.100 -0.001 0.000 1.897 128 G HN 1.587 nan 8.290 nan 0.000 0.624 129 R N -0.356 120.143 120.500 -0.001 0.000 3.152 129 R HA 0.498 4.838 4.340 -0.000 0.000 0.209 129 R C 0.422 176.721 176.300 -0.001 0.000 1.649 129 R CA 0.626 56.725 56.100 -0.001 0.000 1.185 129 R CB -1.023 29.276 30.300 -0.002 0.000 1.258 129 R HN 1.095 nan 8.270 nan 0.000 0.656 130 I N 0.450 121.020 120.570 -0.001 0.000 2.905 130 I HA 0.685 4.855 4.170 -0.000 0.000 0.297 130 I C 1.080 177.198 176.117 0.000 0.000 1.358 130 I CA 0.081 61.381 61.300 -0.000 0.000 0.975 130 I CB 0.615 38.615 38.000 0.000 0.000 1.857 130 I HN 0.712 nan 8.210 nan 0.000 0.612 131 L N 0.988 122.211 121.223 0.000 0.000 2.515 131 L HA 0.740 5.080 4.340 -0.000 0.000 0.202 131 L C 2.067 178.938 176.870 0.001 0.000 1.056 131 L CA 1.345 56.185 54.840 0.000 0.000 0.847 131 L CB -0.831 41.228 42.059 0.000 0.000 1.131 131 L HN 0.749 nan 8.230 nan 0.000 0.484 132 G N -1.368 107.433 108.800 0.001 0.000 3.042 132 G HA2 0.454 4.414 3.960 -0.000 0.000 0.212 132 G HA3 0.454 4.414 3.960 -0.000 0.000 0.212 132 G C -1.185 173.717 174.900 0.003 0.000 1.166 132 G CA 0.770 45.871 45.100 0.002 0.000 0.767 132 G HN 0.809 nan 8.290 nan 0.000 0.546 133 P HA 0.686 nan 4.420 nan 0.000 0.201 133 P C -0.335 176.966 177.300 0.002 0.000 1.624 133 P CA 0.734 63.836 63.100 0.002 0.000 1.274 133 P CB 0.421 32.123 31.700 0.002 0.000 2.003 134 R N -0.865 119.636 120.500 0.002 0.000 2.289 134 R HA 0.539 4.879 4.340 -0.000 0.000 0.176 134 R C 1.088 177.389 176.300 0.001 0.000 0.625 134 R CA 1.679 57.780 56.100 0.001 0.000 0.896 134 R CB -0.506 29.794 30.300 0.001 0.000 1.430 134 R HN 0.871 nan 8.270 nan 0.000 0.473 135 G N -0.602 108.199 108.800 0.002 0.000 3.408 135 G HA2 0.565 4.525 3.960 -0.000 0.000 0.214 135 G HA3 0.565 4.525 3.960 -0.000 0.000 0.214 135 G C 1.140 176.042 174.900 0.002 0.000 1.557 135 G CA 0.778 45.878 45.100 0.001 0.000 0.801 135 G HN 1.233 nan 8.290 nan 0.000 0.883 140 P HA 0.807 nan 4.420 nan 0.000 0.411 140 P C -0.214 177.088 177.300 0.003 0.000 1.133 140 P CA 2.381 65.483 63.100 0.003 0.000 1.549 140 P CB 0.938 32.641 31.700 0.005 0.000 1.380 141 K N -0.799 119.603 120.400 0.003 0.000 2.479 141 K HA 0.697 5.017 4.320 -0.000 0.000 0.320 141 K C -1.067 175.535 176.600 0.002 0.000 1.255 141 K CA 0.253 56.541 56.287 0.003 0.000 1.151 141 K CB 0.130 32.632 32.500 0.003 0.000 1.421 141 K HN 1.544 nan 8.250 nan 0.000 0.448 142 A N 0.328 123.149 122.820 0.002 0.000 2.547 142 A HA 0.945 5.265 4.320 -0.000 0.000 0.298 142 A C 0.602 178.187 177.584 0.001 0.000 1.062 142 A CA 0.509 52.547 52.037 0.001 0.000 0.748 142 A CB 0.903 19.904 19.000 0.001 0.000 1.288 142 A HN 2.267 nan 8.150 nan 0.000 0.396 143 G N -0.350 108.450 108.800 0.001 0.000 4.264 143 G HA2 0.761 4.721 3.960 -0.000 0.000 0.204 143 G HA3 0.761 4.721 3.960 -0.000 0.000 0.204 143 G C 0.401 175.301 174.900 0.000 0.000 1.003 143 G CA 1.384 46.484 45.100 0.001 0.000 0.998 143 G HN 2.436 nan 8.290 nan 0.000 0.361 144 T N -1.583 112.971 114.554 0.000 0.000 2.927 144 T HA 0.759 5.109 4.350 -0.000 0.000 0.350 144 T C -0.846 173.854 174.700 -0.000 0.000 1.746 144 T CA 0.363 62.463 62.100 -0.000 0.000 1.081 144 T CB 0.322 69.190 68.868 -0.000 0.000 1.551 144 T HN 1.649 nan 8.240 nan 0.000 0.489 145 V N 0.942 120.855 119.914 -0.001 0.000 2.612 145 V HA 0.892 5.012 4.120 -0.000 0.000 0.301 145 V C 1.114 177.208 176.094 -0.001 0.000 1.046 145 V CA -0.372 61.927 62.300 -0.002 0.000 0.946 145 V CB 1.387 33.208 31.823 -0.003 0.000 1.003 145 V HN 1.790 nan 8.190 nan 0.000 0.459 146 G N 2.123 110.922 108.800 -0.001 0.000 2.148 146 G HA2 0.433 4.393 3.960 -0.000 0.000 0.275 146 G HA3 0.433 4.393 3.960 -0.000 0.000 0.275 146 G C 0.250 175.150 174.900 -0.001 0.000 0.979 146 G CA 0.735 45.835 45.100 -0.000 0.000 1.154 146 G HN 2.021 nan 8.290 nan 0.000 0.377 147 F N 0.585 120.535 119.950 -0.001 0.000 2.563 147 F HA 0.465 4.992 4.527 -0.000 0.000 0.323 147 F C 0.945 176.745 175.800 -0.001 0.000 1.297 147 F CA -0.077 57.922 58.000 -0.001 0.000 1.026 147 F CB -0.799 38.200 39.000 -0.001 0.000 1.410 147 F HN 1.047 nan 8.300 nan 0.000 0.656 148 N N 0.947 119.646 118.700 -0.002 0.000 2.733 148 N HA 0.523 5.263 4.740 -0.000 0.000 0.271 148 N C 0.692 176.200 175.510 -0.003 0.000 1.720 148 N CA 0.313 53.362 53.050 -0.002 0.000 0.803 148 N CB 0.099 38.585 38.487 -0.001 0.000 1.208 148 N HN 1.513 nan 8.380 nan 0.000 0.498 149 I N -0.719 119.849 120.570 -0.003 0.000 3.176 149 I HA 0.352 4.522 4.170 -0.000 0.000 0.275 149 I C 2.376 178.491 176.117 -0.003 0.000 1.298 149 I CA 1.469 62.767 61.300 -0.004 0.000 1.445 149 I CB -0.867 37.131 38.000 -0.003 0.000 1.075 149 I HN 0.576 nan 8.210 nan 0.000 0.482 150 G N 0.178 108.977 108.800 -0.003 0.000 2.443 150 G HA2 0.369 4.329 3.960 -0.000 0.000 0.219 150 G HA3 0.369 4.329 3.960 -0.000 0.000 0.219 150 G C 0.560 175.458 174.900 -0.003 0.000 1.131 150 G CA 1.547 46.646 45.100 -0.002 0.000 0.775 150 G HN 1.637 nan 8.290 nan 0.000 0.547 151 E N -3.415 116.783 120.200 -0.003 0.000 2.500 151 E HA 0.482 4.832 4.350 -0.000 0.000 0.288 151 E C 0.424 177.022 176.600 -0.005 0.000 1.147 151 E CA 0.006 56.404 56.400 -0.004 0.000 0.916 151 E CB -0.460 29.238 29.700 -0.003 0.000 1.181 151 E HN 1.039 nan 8.360 nan 0.000 0.433 152 I N -0.459 120.107 120.570 -0.007 0.000 2.928 152 I HA 0.688 4.858 4.170 -0.000 0.000 0.266 152 I C 1.668 177.781 176.117 -0.006 0.000 1.234 152 I CA 2.081 63.376 61.300 -0.008 0.000 1.483 152 I CB -1.061 36.931 38.000 -0.013 0.000 1.097 152 I HN 2.142 nan 8.210 nan 0.000 0.455 153 I N -0.187 120.380 120.570 -0.004 0.000 2.594 153 I HA 0.829 4.999 4.170 -0.000 0.000 0.272 153 I C -0.222 175.895 176.117 -0.000 0.000 1.225 153 I CA -0.056 61.243 61.300 -0.002 0.000 1.084 153 I CB -0.202 37.797 38.000 -0.002 0.000 1.324 153 I HN 0.913 nan 8.210 nan 0.000 0.481 154 R N 2.068 122.568 120.500 0.001 0.000 3.173 154 R HA 1.053 5.393 4.340 -0.000 0.000 0.225 154 R C 0.643 176.945 176.300 0.003 0.000 1.587 154 R CA 0.818 56.919 56.100 0.002 0.000 1.033 154 R CB -0.051 30.250 30.300 0.001 0.000 1.804 154 R HN 2.094 nan 8.270 nan 0.000 0.526 155 E N -1.045 119.157 120.200 0.003 0.000 2.603 155 E HA 0.509 4.859 4.350 -0.000 0.000 0.211 155 E C 0.927 177.529 176.600 0.004 0.000 0.995 155 E CA 0.886 57.288 56.400 0.004 0.000 0.990 155 E CB 0.016 29.719 29.700 0.004 0.000 1.036 155 E HN 1.500 nan 8.360 nan 0.000 0.475 156 I N -1.674 118.898 120.570 0.003 0.000 4.403 156 I HA 0.720 4.890 4.170 -0.000 0.000 0.331 156 I C 1.449 177.568 176.117 0.003 0.000 1.327 156 I CA 0.897 62.199 61.300 0.003 0.000 1.175 156 I CB -0.139 37.862 38.000 0.002 0.000 1.165 156 I HN 0.393 nan 8.210 nan 0.000 0.413 157 K N 1.104 121.506 120.400 0.003 0.000 2.213 157 K HA 0.935 5.255 4.320 -0.000 0.000 0.270 157 K C -0.286 176.317 176.600 0.005 0.000 1.002 157 K CA -0.054 56.235 56.287 0.003 0.000 0.868 157 K CB 0.938 33.439 32.500 0.002 0.000 1.093 157 K HN 1.958 nan 8.250 nan 0.000 0.454 158 A N 0.554 123.377 122.820 0.006 0.000 2.414 158 A HA 0.913 5.233 4.320 -0.000 0.000 0.306 158 A C 0.532 178.120 177.584 0.008 0.000 1.054 158 A CA -0.345 51.697 52.037 0.007 0.000 0.724 158 A CB 0.918 19.923 19.000 0.009 0.000 1.267 158 A HN 2.454 nan 8.150 nan 0.000 0.418 159 G N -0.328 108.477 108.800 0.009 0.000 2.897 159 G HA2 0.449 4.409 3.960 -0.000 0.000 0.436 159 G HA3 0.449 4.409 3.960 -0.000 0.000 0.436 159 G C 0.041 174.945 174.900 0.006 0.000 1.079 159 G CA 0.741 45.846 45.100 0.008 0.000 1.090 159 G HN 2.288 nan 8.290 nan 0.000 0.480 160 R N -0.569 119.934 120.500 0.006 0.000 2.570 160 R HA 0.811 5.151 4.340 -0.000 0.000 0.203 160 R C 1.474 177.776 176.300 0.004 0.000 0.968 160 R CA 1.785 57.888 56.100 0.004 0.000 1.514 160 R CB -0.064 30.238 30.300 0.003 0.000 1.719 160 R HN 2.380 nan 8.270 nan 0.000 0.503 161 I N 0.012 120.585 120.570 0.005 0.000 3.114 161 I HA 0.804 4.974 4.170 -0.000 0.000 0.326 161 I C 0.249 176.367 176.117 0.003 0.000 1.510 161 I CA 0.894 62.197 61.300 0.004 0.000 0.918 161 I CB 0.612 38.617 38.000 0.008 0.000 1.561 161 I HN 0.822 nan 8.210 nan 0.000 0.565 162 E N -0.410 119.792 120.200 0.003 0.000 3.625 162 E HA 0.738 5.088 4.350 -0.000 0.000 0.166 162 E C -0.572 176.032 176.600 0.006 0.000 0.978 162 E CA 0.559 56.961 56.400 0.004 0.000 1.429 162 E CB -0.401 29.306 29.700 0.011 0.000 1.100 162 E HN 2.225 nan 8.360 nan 0.000 0.428 163 F N -1.206 118.745 119.950 0.002 0.000 2.643 163 F HA 0.992 5.519 4.527 -0.000 0.000 0.314 163 F C 0.189 175.988 175.800 -0.001 0.000 1.096 163 F CA -0.465 57.537 58.000 0.004 0.000 0.953 163 F CB 0.857 39.861 39.000 0.007 0.000 1.345 163 F HN 0.872 nan 8.300 nan 0.000 0.468 164 R N -0.344 120.156 120.500 0.000 0.000 2.922 164 R HA 1.015 5.355 4.340 -0.000 0.000 0.256 164 R C -0.496 175.805 176.300 0.003 0.000 1.138 164 R CA -0.093 56.006 56.100 -0.002 0.000 0.995 164 R CB 0.654 30.949 30.300 -0.008 0.000 1.226 164 R HN 2.900 nan 8.270 nan 0.000 0.481 165 N N -2.174 116.528 118.700 0.003 0.000 3.227 165 N HA 0.678 5.418 4.740 -0.000 0.000 0.241 165 N C -1.214 174.300 175.510 0.008 0.000 1.480 165 N CA 0.322 53.376 53.050 0.006 0.000 0.886 165 N CB 1.125 39.615 38.487 0.005 0.000 1.406 165 N HN 1.774 nan 8.380 nan 0.000 0.514 166 D N -0.952 119.454 120.400 0.010 0.000 2.300 166 D HA 0.744 5.384 4.640 -0.000 0.000 0.218 166 D C 0.561 176.867 176.300 0.010 0.000 1.326 166 D CA 1.016 55.023 54.000 0.012 0.000 0.942 166 D CB -0.084 40.728 40.800 0.019 0.000 1.495 166 D HN 1.141 nan 8.370 nan 0.000 0.545 167 K N -0.153 120.251 120.400 0.007 0.000 2.001 167 K HA 0.647 4.967 4.320 -0.000 0.000 0.221 167 K C 1.697 178.300 176.600 0.004 0.000 0.991 167 K CA 2.201 58.491 56.287 0.005 0.000 1.047 167 K CB -1.171 31.331 32.500 0.003 0.000 0.867 167 K HN 1.659 nan 8.250 nan 0.000 0.469 168 T N -3.045 111.510 114.554 0.002 0.000 2.864 168 T HA 0.551 4.901 4.350 -0.000 0.000 0.276 168 T C 1.127 175.825 174.700 -0.003 0.000 1.006 168 T CA 0.291 62.390 62.100 -0.001 0.000 0.970 168 T CB 1.408 70.275 68.868 -0.002 0.000 1.420 168 T HN 1.193 nan 8.240 nan 0.000 0.601 169 G N -1.701 107.094 108.800 -0.008 0.000 4.211 169 G HA2 0.601 4.561 3.960 -0.000 0.000 0.192 169 G HA3 0.601 4.561 3.960 -0.000 0.000 0.192 169 G C 0.705 175.594 174.900 -0.019 0.000 0.951 169 G CA 1.361 46.452 45.100 -0.015 0.000 0.804 169 G HN 2.116 nan 8.290 nan 0.000 0.489 170 A N -0.316 122.495 122.820 -0.014 0.000 5.699 170 A HA 0.109 4.429 4.320 -0.000 0.000 0.280 170 A C 1.882 179.455 177.584 -0.019 0.000 2.071 170 A CA 2.042 54.070 52.037 -0.014 0.000 0.714 170 A CB -1.401 17.591 19.000 -0.014 0.000 1.162 170 A HN 1.891 nan 8.150 nan 0.000 0.363 171 I N -0.180 120.379 120.570 -0.019 0.000 3.407 171 I HA 0.486 4.656 4.170 -0.000 0.000 0.308 171 I C 1.379 177.477 176.117 -0.031 0.000 1.151 171 I CA 2.518 63.805 61.300 -0.021 0.000 1.258 171 I CB -2.332 35.657 38.000 -0.018 0.000 1.021 171 I HN 2.530 nan 8.210 nan 0.000 0.543 172 H N -0.989 118.058 119.070 -0.038 0.000 3.287 172 H HA 0.836 5.392 4.556 -0.000 0.000 0.279 172 H C 0.181 175.470 175.328 -0.065 0.000 1.357 172 H CA -0.002 56.010 56.048 -0.059 0.000 1.444 172 H CB -0.843 28.882 29.762 -0.062 0.000 2.345 172 H HN 1.591 nan 8.280 nan 0.000 0.651 173 A N 1.321 124.110 122.820 -0.052 0.000 2.645 173 A HA 0.999 5.319 4.320 -0.000 0.000 0.245 173 A C -0.238 177.315 177.584 -0.051 0.000 1.758 173 A CA 0.455 52.470 52.037 -0.037 0.000 0.850 173 A CB -0.510 18.480 19.000 -0.017 0.000 1.656 173 A HN 2.056 nan 8.150 nan 0.000 0.641 174 P HA 0.440 nan 4.420 nan 0.000 0.299 174 P C -0.078 177.298 177.300 0.128 0.000 1.970 174 P CA 2.123 65.257 63.100 0.057 0.000 1.766 174 P CB -1.950 29.769 31.700 0.031 0.000 0.236 175 V N -3.645 116.495 119.914 0.377 0.000 3.360 175 V HA 0.411 4.531 4.120 -0.000 0.000 0.481 175 V C 0.589 176.753 176.094 0.118 0.000 0.682 175 V CA 1.677 64.185 62.300 0.345 0.000 2.023 175 V CB -1.581 30.403 31.823 0.268 0.000 2.472 175 V HN 2.321 nan 8.190 nan 0.000 0.501 176 G N 3.318 112.146 108.800 0.046 0.000 2.949 176 G HA2 1.218 5.178 3.960 -0.000 0.000 0.285 176 G HA3 1.218 5.178 3.960 -0.000 0.000 0.285 176 G C -0.255 174.636 174.900 -0.014 0.000 1.395 176 G CA 0.373 45.482 45.100 0.014 0.000 0.901 176 G HN 2.375 nan 8.290 nan 0.000 0.519 177 K N -1.618 118.772 120.400 -0.017 0.000 2.127 177 K HA 0.957 5.277 4.320 -0.000 0.000 0.240 177 K C 0.153 176.724 176.600 -0.049 0.000 1.024 177 K CA 0.060 56.325 56.287 -0.036 0.000 0.918 177 K CB 1.173 33.653 32.500 -0.033 0.000 1.108 177 K HN 2.329 nan 8.250 nan 0.000 0.485 178 A N -1.380 121.391 122.820 -0.081 0.000 2.566 178 A HA 0.753 5.073 4.320 -0.000 0.000 0.290 178 A C 0.342 177.812 177.584 -0.190 0.000 1.071 178 A CA 0.293 52.270 52.037 -0.100 0.000 0.658 178 A CB 0.218 19.172 19.000 -0.077 0.000 1.285 178 A HN 1.717 nan 8.150 nan 0.000 0.427 179 S N -0.618 114.927 115.700 -0.259 0.000 2.666 179 S HA 0.928 5.398 4.470 -0.000 0.000 0.230 179 S C 0.849 175.309 174.600 -0.234 0.000 1.146 179 S CA 0.206 58.187 58.200 -0.365 0.000 1.162 179 S CB -0.594 62.166 63.200 -0.734 0.000 1.085 179 S HN 2.299 nan 8.310 nan 0.000 0.514 180 F N -0.338 119.496 119.950 -0.193 0.000 2.272 180 F HA 0.772 5.299 4.527 -0.000 0.000 0.316 180 F C -0.722 175.074 175.800 -0.007 0.000 1.068 180 F CA -0.992 56.905 58.000 -0.172 0.000 1.114 180 F CB -0.354 38.549 39.000 -0.161 0.000 1.611 180 F HN 0.531 nan 8.300 nan 0.000 0.519 181 P HA 0.370 nan 4.420 nan 0.000 0.218 181 P C -1.176 176.192 177.300 0.112 0.000 1.151 181 P CA 1.487 64.649 63.100 0.104 0.000 0.850 181 P CB -1.240 30.542 31.700 0.136 0.000 0.801 182 P HA 0.513 nan 4.420 nan 0.000 0.268 182 P C -0.436 176.933 177.300 0.115 0.000 1.282 182 P CA 1.347 64.520 63.100 0.122 0.000 0.880 182 P CB -1.218 30.562 31.700 0.132 0.000 0.971 183 E N 0.641 120.895 120.200 0.090 0.000 3.140 183 E HA 0.524 4.874 4.350 -0.000 0.000 0.381 183 E C 0.160 176.795 176.600 0.059 0.000 0.989 183 E CA 0.123 56.572 56.400 0.081 0.000 0.728 183 E CB -0.806 28.967 29.700 0.122 0.000 1.403 183 E HN 0.804 nan 8.360 nan 0.000 0.435 184 K N -0.034 120.393 120.400 0.045 0.000 2.722 184 K HA 0.815 5.135 4.320 -0.000 0.000 0.298 184 K C 2.106 178.738 176.600 0.053 0.000 1.093 184 K CA 1.010 57.325 56.287 0.046 0.000 0.935 184 K CB -0.921 31.598 32.500 0.032 0.000 1.038 184 K HN 1.964 nan 8.250 nan 0.000 0.465 185 L N -0.343 120.914 121.223 0.057 0.000 2.798 185 L HA 0.549 4.889 4.340 -0.000 0.000 0.254 185 L C 1.952 178.832 176.870 0.017 0.000 1.176 185 L CA 1.611 56.492 54.840 0.069 0.000 0.991 185 L CB -2.019 40.055 42.059 0.024 0.000 1.225 185 L HN 1.043 nan 8.230 nan 0.000 0.420 186 A N -1.836 120.982 122.820 -0.003 0.000 2.431 186 A HA 0.452 4.772 4.320 -0.000 0.000 0.239 186 A C 1.379 178.893 177.584 -0.115 0.000 1.230 186 A CA 0.834 52.842 52.037 -0.049 0.000 0.928 186 A CB -0.290 18.683 19.000 -0.046 0.000 1.006 186 A HN 0.906 nan 8.150 nan 0.000 0.520 187 D N -0.400 119.954 120.400 -0.077 0.000 2.722 187 D HA 0.399 5.039 4.640 -0.000 0.000 0.239 187 D C 0.385 176.656 176.300 -0.048 0.000 1.249 187 D CA 0.362 54.285 54.000 -0.130 0.000 0.830 187 D CB -1.260 39.566 40.800 0.045 0.000 1.025 187 D HN 0.637 nan 8.370 nan 0.000 0.486 188 N N -0.145 118.527 118.700 -0.047 0.000 3.210 188 N HA 0.465 5.205 4.740 -0.000 0.000 0.314 188 N C 1.210 176.718 175.510 -0.004 0.000 1.291 188 N CA 0.581 53.632 53.050 0.002 0.000 1.202 188 N CB -0.479 38.015 38.487 0.012 0.000 1.475 188 N HN 0.980 nan 8.380 nan 0.000 0.554 189 I N -1.965 118.616 120.570 0.019 0.000 4.187 189 I HA 0.512 4.682 4.170 -0.000 0.000 0.326 189 I C 2.343 178.498 176.117 0.063 0.000 1.302 189 I CA 1.006 62.337 61.300 0.052 0.000 1.196 189 I CB -0.855 37.217 38.000 0.119 0.000 1.095 189 I HN 0.711 nan 8.210 nan 0.000 0.411 190 R N 0.663 121.199 120.500 0.060 0.000 2.317 190 R HA 0.724 5.064 4.340 -0.000 0.000 0.208 190 R C 1.298 177.613 176.300 0.025 0.000 0.914 190 R CA 0.945 57.067 56.100 0.037 0.000 1.060 190 R CB -0.861 29.455 30.300 0.027 0.000 1.015 190 R HN 1.548 nan 8.270 nan 0.000 0.498 191 A N -2.280 120.558 122.820 0.030 0.000 2.676 191 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 191 A C 0.701 178.300 177.584 0.026 0.000 1.132 191 A CA 0.530 52.584 52.037 0.028 0.000 0.972 191 A CB -0.246 18.777 19.000 0.039 0.000 1.197 191 A HN 1.194 nan 8.150 nan 0.000 0.524 192 F N -2.747 117.217 119.950 0.023 0.000 2.960 192 F HA 0.379 4.906 4.527 -0.000 0.000 0.403 192 F C 1.398 177.210 175.800 0.019 0.000 0.955 192 F CA 0.769 58.781 58.000 0.019 0.000 1.010 192 F CB -0.027 38.983 39.000 0.016 0.000 1.255 192 F HN 0.415 nan 8.300 nan 0.000 0.559 193 I N -0.037 120.546 120.570 0.022 0.000 4.032 193 I HA 0.629 4.799 4.170 -0.000 0.000 0.313 193 I C 1.652 177.780 176.117 0.018 0.000 1.272 193 I CA 1.734 63.046 61.300 0.020 0.000 1.307 193 I CB -0.772 37.243 38.000 0.024 0.000 1.155 193 I HN 0.763 nan 8.210 nan 0.000 0.431 194 R N 0.187 120.698 120.500 0.019 0.000 2.476 194 R HA 0.763 5.103 4.340 -0.000 0.000 0.276 194 R C 1.672 177.983 176.300 0.019 0.000 0.941 194 R CA 1.119 57.231 56.100 0.019 0.000 1.088 194 R CB -0.563 29.748 30.300 0.019 0.000 1.216 194 R HN 1.287 nan 8.270 nan 0.000 0.533 195 A N -0.905 121.926 122.820 0.018 0.000 2.358 195 A HA 0.575 4.895 4.320 -0.000 0.000 0.223 195 A C 1.938 179.532 177.584 0.016 0.000 1.218 195 A CA 0.990 53.037 52.037 0.018 0.000 0.942 195 A CB 0.349 19.360 19.000 0.018 0.000 1.005 195 A HN 1.014 nan 8.150 nan 0.000 0.514 196 L N -1.545 119.687 121.223 0.015 0.000 2.731 196 L HA 0.663 5.003 4.340 -0.000 0.000 0.240 196 L C 1.708 178.585 176.870 0.012 0.000 1.120 196 L CA 1.437 56.285 54.840 0.013 0.000 0.913 196 L CB -1.493 40.574 42.059 0.013 0.000 1.213 196 L HN 0.542 nan 8.230 nan 0.000 0.515 197 E N 0.209 120.417 120.200 0.013 0.000 2.382 197 E HA 0.521 4.871 4.350 -0.000 0.000 0.190 197 E C 1.300 177.907 176.600 0.011 0.000 1.125 197 E CA 0.558 56.965 56.400 0.012 0.000 0.929 197 E CB -0.651 29.057 29.700 0.013 0.000 1.053 197 E HN 1.270 nan 8.360 nan 0.000 0.475 198 A N -0.377 122.450 122.820 0.011 0.000 2.929 198 A HA 0.507 4.827 4.320 -0.000 0.000 0.279 198 A C 1.392 178.981 177.584 0.008 0.000 1.418 198 A CA 0.656 52.699 52.037 0.010 0.000 1.035 198 A CB -1.205 17.802 19.000 0.011 0.000 1.047 198 A HN 0.902 nan 8.150 nan 0.000 0.609 199 H N -1.755 117.319 119.070 0.008 0.000 2.755 199 H HA 0.536 5.092 4.556 -0.000 0.000 0.273 199 H C 1.203 176.535 175.328 0.006 0.000 1.055 199 H CA 1.008 57.060 56.048 0.006 0.000 1.191 199 H CB -0.067 29.699 29.762 0.006 0.000 1.536 199 H HN 0.666 nan 8.280 nan 0.000 0.529 200 K N 0.641 121.044 120.400 0.006 0.000 2.681 200 K HA 0.628 4.948 4.320 -0.000 0.000 0.211 200 K C -2.400 174.203 176.600 0.005 0.000 1.075 200 K CA -0.408 55.882 56.287 0.005 0.000 1.141 200 K CB -0.800 31.703 32.500 0.005 0.000 0.896 200 K HN 0.758 nan 8.250 nan 0.000 0.470 201 P HA 0.692 nan 4.420 nan 0.000 0.307 201 P C -0.100 177.202 177.300 0.003 0.000 1.450 201 P CA 0.508 63.611 63.100 0.004 0.000 1.026 201 P CB 1.053 32.757 31.700 0.005 0.000 1.040 202 E N 1.044 121.245 120.200 0.003 0.000 4.569 202 E HA 0.696 5.046 4.350 -0.000 0.000 0.455 202 E C 0.836 177.437 176.600 0.002 0.000 1.200 202 E CA 0.249 56.651 56.400 0.002 0.000 2.838 202 E CB -0.169 29.532 29.700 0.002 0.000 1.844 202 E HN 0.813 nan 8.360 nan 0.000 0.714 203 G N -3.104 105.697 108.800 0.002 0.000 2.590 203 G HA2 0.651 4.611 3.960 -0.000 0.000 0.310 203 G HA3 0.651 4.611 3.960 -0.000 0.000 0.310 203 G C 0.057 174.958 174.900 0.001 0.000 1.347 203 G CA 0.628 45.729 45.100 0.002 0.000 0.963 203 G HN 1.580 nan 8.290 nan 0.000 0.494 204 A N -0.228 122.592 122.820 0.001 0.000 2.409 204 A HA 0.586 4.906 4.320 -0.000 0.000 0.218 204 A C 0.856 178.441 177.584 0.001 0.000 2.875 204 A CA 1.463 53.500 52.037 0.001 0.000 1.543 204 A CB -0.968 18.033 19.000 0.000 0.000 0.268 204 A HN 1.806 nan 8.150 nan 0.000 0.536 205 K N -0.620 119.781 120.400 0.001 0.000 1.791 205 K HA 0.807 5.127 4.320 -0.000 0.000 0.260 205 K C 0.320 176.921 176.600 0.002 0.000 0.699 205 K CA 0.194 56.481 56.287 0.001 0.000 0.474 205 K CB -0.362 32.138 32.500 0.001 0.000 2.095 205 K HN 1.932 nan 8.250 nan 0.000 0.693 206 G N 0.307 109.108 108.800 0.002 0.000 2.513 206 G HA2 0.643 4.603 3.960 -0.000 0.000 0.282 206 G HA3 0.643 4.603 3.960 -0.000 0.000 0.282 206 G C 0.152 175.055 174.900 0.004 0.000 1.397 206 G CA 0.751 45.853 45.100 0.003 0.000 1.291 206 G HN 1.368 nan 8.290 nan 0.000 0.596 207 T N -0.947 113.610 114.554 0.005 0.000 2.939 207 T HA 0.647 4.997 4.350 -0.000 0.000 0.319 207 T C 0.178 174.883 174.700 0.007 0.000 1.082 207 T CA 1.589 63.693 62.100 0.006 0.000 1.133 207 T CB 0.008 68.881 68.868 0.008 0.000 1.019 207 T HN 2.121 nan 8.240 nan 0.000 0.548 208 F N -0.924 119.031 119.950 0.008 0.000 2.769 208 F HA 0.830 5.357 4.527 -0.000 0.000 0.313 208 F C 0.255 176.061 175.800 0.010 0.000 1.146 208 F CA -1.022 56.983 58.000 0.008 0.000 0.934 208 F CB -0.133 38.870 39.000 0.006 0.000 1.283 208 F HN 2.552 nan 8.300 nan 0.000 0.443 209 L N -0.877 120.352 121.223 0.011 0.000 2.619 209 L HA 0.529 4.869 4.340 -0.000 0.000 0.533 209 L C -0.478 176.405 176.870 0.022 0.000 1.002 209 L CA 1.103 55.950 54.840 0.013 0.000 1.266 209 L CB -2.388 39.677 42.059 0.010 0.000 1.549 209 L HN 3.351 nan 8.230 nan 0.000 0.778 210 R N 1.542 122.057 120.500 0.024 0.000 3.041 210 R HA 1.330 5.670 4.340 -0.000 0.000 0.254 210 R C 0.846 177.166 176.300 0.034 0.000 1.244 210 R CA 0.607 56.730 56.100 0.038 0.000 1.023 210 R CB 0.366 30.684 30.300 0.029 0.000 1.332 210 R HN 3.243 nan 8.270 nan 0.000 0.463 211 S N -1.904 113.813 115.700 0.028 0.000 2.744 211 S HA 0.647 5.117 4.470 -0.000 0.000 0.310 211 S C -0.681 173.893 174.600 -0.045 0.000 0.896 211 S CA 0.010 58.210 58.200 0.000 0.000 0.807 211 S CB -0.096 63.117 63.200 0.022 0.000 1.007 211 S HN 2.244 nan 8.310 nan 0.000 0.483 212 V N 1.280 121.158 119.914 -0.061 0.000 2.259 212 V HA 0.972 5.092 4.120 -0.000 0.000 0.267 212 V C -0.064 175.976 176.094 -0.090 0.000 1.051 212 V CA 0.410 62.657 62.300 -0.089 0.000 0.830 212 V CB -0.403 31.383 31.823 -0.062 0.000 1.080 212 V HN 2.533 nan 8.190 nan 0.000 0.467 213 Y N 1.241 121.465 120.300 -0.126 0.000 2.932 213 Y HA 0.880 5.430 4.550 -0.000 0.000 0.384 213 Y C -0.482 175.353 175.900 -0.109 0.000 1.193 213 Y CA -0.883 57.161 58.100 -0.093 0.000 1.161 213 Y CB 0.257 38.684 38.460 -0.054 0.000 1.500 213 Y HN 2.338 nan 8.280 nan 0.000 0.463 214 V N -2.004 117.871 119.914 -0.064 0.000 3.249 214 V HA 0.842 4.962 4.120 -0.000 0.000 0.268 214 V C 1.336 177.418 176.094 -0.020 0.000 1.840 214 V CA 0.840 63.117 62.300 -0.040 0.000 1.002 214 V CB 0.560 32.349 31.823 -0.057 0.000 1.310 214 V HN 3.079 nan 8.190 nan 0.000 0.473 215 T N -1.365 113.186 114.554 -0.005 0.000 6.355 215 T HA 0.110 4.460 4.350 -0.000 0.000 0.325 215 T C 1.720 176.422 174.700 0.002 0.000 1.258 215 T CA 4.874 66.974 62.100 0.000 0.000 2.332 215 T CB -2.031 66.835 68.868 -0.004 0.000 2.396 215 T HN 3.093 nan 8.240 nan 0.000 1.078 216 T N -4.138 110.415 114.554 -0.000 0.000 3.636 216 T HA 0.788 5.138 4.350 -0.000 0.000 0.279 216 T C 1.730 176.430 174.700 0.001 0.000 0.977 216 T CA 2.016 64.117 62.100 0.001 0.000 1.139 216 T CB 0.012 68.879 68.868 -0.001 0.000 1.147 216 T HN 2.047 nan 8.240 nan 0.000 0.442 217 T N -1.370 113.182 114.554 -0.004 0.000 2.624 217 T HA 0.749 5.099 4.350 -0.000 0.000 0.245 217 T C -0.472 174.224 174.700 -0.007 0.000 1.991 217 T CA 1.056 63.156 62.100 -0.001 0.000 0.928 217 T CB -0.581 68.285 68.868 -0.002 0.000 2.242 217 T HN 1.981 nan 8.240 nan 0.000 0.375 218 M N 0.704 120.299 119.600 -0.008 0.000 2.528 218 M HA 0.666 5.146 4.480 -0.000 0.000 0.173 218 M C -0.352 175.940 176.300 -0.012 0.000 0.930 218 M CA 0.055 55.347 55.300 -0.015 0.000 0.802 218 M CB 0.287 32.892 32.600 0.008 0.000 2.774 218 M HN 2.221 nan 8.290 nan 0.000 0.391 219 G N 2.565 111.350 108.800 -0.026 0.000 2.389 219 G HA2 0.964 4.924 3.960 -0.000 0.000 0.317 219 G HA3 0.964 4.924 3.960 -0.000 0.000 0.317 219 G C -2.312 172.569 174.900 -0.030 0.000 1.137 219 G CA -0.592 44.491 45.100 -0.028 0.000 0.870 219 G HN 1.104 nan 8.290 nan 0.000 0.496 220 P HA 0.804 nan 4.420 nan 0.000 0.290 220 P C -0.347 176.933 177.300 -0.033 0.000 1.283 220 P CA 0.331 63.419 63.100 -0.020 0.000 0.869 220 P CB 1.534 33.231 31.700 -0.006 0.000 1.100 221 S N 0.092 115.775 115.700 -0.028 0.000 2.571 221 S HA 0.792 5.262 4.470 -0.000 0.000 0.284 221 S C 0.511 175.105 174.600 -0.011 0.000 1.128 221 S CA 0.098 58.278 58.200 -0.033 0.000 0.970 221 S CB 0.425 63.593 63.200 -0.052 0.000 1.039 221 S HN 0.720 nan 8.310 nan 0.000 0.485 222 V N 1.247 121.158 119.914 -0.004 0.000 4.563 222 V HA 0.839 4.959 4.120 -0.000 0.000 0.252 222 V C 0.977 177.079 176.094 0.014 0.000 0.957 222 V CA 1.232 63.536 62.300 0.007 0.000 0.781 222 V CB -0.879 30.950 31.823 0.011 0.000 1.086 222 V HN 1.712 nan 8.190 nan 0.000 0.333 223 R N -2.530 117.981 120.500 0.019 0.000 2.844 223 R HA 1.053 5.393 4.340 -0.000 0.000 0.264 223 R C -0.456 175.859 176.300 0.025 0.000 1.077 223 R CA 0.788 56.902 56.100 0.022 0.000 0.953 223 R CB 0.483 30.794 30.300 0.017 0.000 1.272 223 R HN 2.673 nan 8.270 nan 0.000 0.447 224 I N 0.000 120.584 120.570 0.024 0.000 2.984 224 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494