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 3a2x_1_B DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRCLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.233 177.300 -0.111 0.000 1.155 2 P CA 0.000 63.050 63.100 -0.082 0.000 0.800 2 P CB 0.000 31.661 31.700 -0.066 0.000 0.726 3 G N 0.108 108.825 108.800 -0.138 0.000 2.696 3 G HA2 0.595 4.710 3.960 0.259 0.000 0.295 3 G HA3 0.595 4.710 3.960 0.259 0.000 0.295 3 G C -0.996 173.835 174.900 -0.116 0.000 1.398 3 G CA -0.590 44.418 45.100 -0.154 0.000 0.920 3 G HN 0.109 nan 8.290 nan 0.000 0.492 4 S N -0.527 115.126 115.700 -0.078 0.000 2.509 4 S HA 0.825 5.450 4.470 0.259 0.000 0.297 4 S C -0.137 174.457 174.600 -0.010 0.000 1.118 4 S CA -0.689 57.484 58.200 -0.044 0.000 1.074 4 S CB 1.424 64.606 63.200 -0.029 0.000 1.038 4 S HN 1.195 nan 8.310 nan 0.000 0.498 5 I N -1.652 118.932 120.570 0.024 0.000 2.934 5 I HA 0.726 5.051 4.170 0.259 0.000 0.306 5 I C -2.830 173.354 176.117 0.110 0.000 1.110 5 I CA -2.860 58.510 61.300 0.116 0.000 1.019 5 I CB 1.795 39.898 38.000 0.172 0.000 1.227 5 I HN 0.395 nan 8.210 nan 0.000 0.434 6 P HA 0.426 nan 4.420 nan 0.000 0.274 6 P C -1.203 176.194 177.300 0.161 0.000 1.256 6 P CA -0.309 62.848 63.100 0.095 0.000 0.795 6 P CB 1.104 32.810 31.700 0.011 0.000 1.038 7 L N 0.127 121.416 121.223 0.109 0.000 2.370 7 L HA 0.469 4.964 4.340 0.259 0.000 0.266 7 L C 0.593 177.520 176.870 0.096 0.000 1.002 7 L CA -1.400 53.501 54.840 0.102 0.000 0.818 7 L CB 1.609 43.704 42.059 0.059 0.000 1.325 7 L HN 0.262 nan 8.230 nan 0.000 0.418 8 I N 1.914 122.536 120.570 0.086 0.000 2.845 8 I HA -0.009 4.316 4.170 0.259 0.000 0.296 8 I C 1.367 177.508 176.117 0.040 0.000 1.216 8 I CA 1.496 62.833 61.300 0.062 0.000 1.438 8 I CB 0.229 38.257 38.000 0.046 0.000 1.342 8 I HN 0.981 nan 8.210 nan 0.000 0.577 9 G N 3.868 112.684 108.800 0.026 0.000 2.199 9 G HA2 -0.240 3.876 3.960 0.259 0.000 0.254 9 G HA3 -0.240 3.876 3.960 0.259 0.000 0.254 9 G C 0.155 175.063 174.900 0.014 0.000 0.982 9 G CA -0.259 44.848 45.100 0.011 0.000 0.632 9 G HN 0.651 nan 8.290 nan 0.000 0.529 10 E N 0.387 120.604 120.200 0.028 0.000 2.313 10 E HA 0.426 4.931 4.350 0.259 0.000 0.272 10 E C 0.733 177.354 176.600 0.034 0.000 1.038 10 E CA -0.809 55.606 56.400 0.025 0.000 0.863 10 E CB 0.859 30.573 29.700 0.023 0.000 1.060 10 E HN 0.344 nan 8.360 nan 0.000 0.402 11 R N 2.418 122.936 120.500 0.031 0.000 2.623 11 R HA 0.004 4.500 4.340 0.259 0.000 0.271 11 R C -0.482 175.875 176.300 0.095 0.000 1.043 11 R CA -0.246 55.891 56.100 0.062 0.000 1.083 11 R CB 0.287 30.619 30.300 0.054 0.000 0.974 11 R HN 0.439 nan 8.270 nan 0.000 0.436 12 F N 6.763 126.712 119.950 -0.002 0.000 2.608 12 F HA 0.093 4.772 4.527 0.252 0.000 0.380 12 F C -1.653 174.155 175.800 0.013 0.000 1.083 12 F CA -1.373 56.630 58.000 0.005 0.000 1.266 12 F CB 0.456 39.494 39.000 0.063 0.000 1.076 12 F HN 0.504 nan 8.300 nan 0.000 0.574 13 P HA -0.079 nan 4.420 nan 0.000 0.262 13 P C -0.818 176.406 177.300 -0.128 0.000 1.199 13 P CA 0.208 63.112 63.100 -0.328 0.000 0.763 13 P CB 0.337 31.764 31.700 -0.455 0.000 0.790 14 E N 4.225 124.424 120.200 -0.003 0.000 2.415 14 E HA 0.198 4.703 4.350 0.259 0.000 0.260 14 E C -0.214 176.408 176.600 0.037 0.000 1.016 14 E CA 0.097 56.535 56.400 0.064 0.000 0.924 14 E CB 0.054 29.781 29.700 0.045 0.000 0.961 14 E HN 0.389 nan 8.360 nan 0.000 0.459 15 M N 1.793 121.439 119.600 0.076 0.000 2.465 15 M HA 0.453 5.088 4.480 0.259 0.000 0.284 15 M C -1.164 175.162 176.300 0.043 0.000 1.212 15 M CA -0.926 54.401 55.300 0.045 0.000 0.910 15 M CB 1.976 34.601 32.600 0.041 0.000 1.725 15 M HN 0.103 nan 8.290 nan 0.000 0.477 16 E N 1.947 122.156 120.200 0.015 0.000 2.216 16 E HA 0.628 5.134 4.350 0.259 0.000 0.279 16 E C -0.988 175.609 176.600 -0.006 0.000 0.997 16 E CA -0.795 55.603 56.400 -0.003 0.000 0.817 16 E CB 2.540 32.233 29.700 -0.011 0.000 1.096 16 E HN 0.600 nan 8.360 nan 0.000 0.393 17 V N -0.059 119.843 119.914 -0.020 0.000 2.876 17 V HA 0.525 4.800 4.120 0.259 0.000 0.312 17 V C -0.250 175.823 176.094 -0.036 0.000 1.085 17 V CA -0.885 61.405 62.300 -0.017 0.000 0.945 17 V CB 1.939 33.762 31.823 -0.001 0.000 1.017 17 V HN 0.510 nan 8.190 nan 0.000 0.428 18 T N 3.529 118.066 114.554 -0.029 0.000 2.744 18 T HA 0.618 5.124 4.350 0.259 0.000 0.291 18 T C 0.347 175.035 174.700 -0.020 0.000 0.957 18 T CA 0.208 62.286 62.100 -0.036 0.000 1.002 18 T CB 0.795 69.634 68.868 -0.050 0.000 0.919 18 T HN 1.236 nan 8.240 nan 0.000 0.468 19 T N -0.873 113.671 114.554 -0.017 0.000 2.949 19 T HA 0.376 4.881 4.350 0.259 0.000 0.287 19 T C 0.739 175.465 174.700 0.042 0.000 1.034 19 T CA -0.927 61.182 62.100 0.014 0.000 1.018 19 T CB 1.314 70.161 68.868 -0.035 0.000 1.135 19 T HN 0.429 nan 8.240 nan 0.000 0.532 20 D N -1.227 119.232 120.400 0.097 0.000 2.371 20 D HA -0.061 4.734 4.640 0.259 0.000 0.234 20 D C 0.930 177.371 176.300 0.235 0.000 1.049 20 D CA 0.683 54.758 54.000 0.126 0.000 0.907 20 D CB -0.675 40.232 40.800 0.177 0.000 0.891 20 D HN 0.852 nan 8.370 nan 0.000 0.531 21 H N -1.084 117.986 119.070 0.000 0.000 2.755 21 H HA 0.434 5.147 4.556 0.261 0.000 0.273 21 H C 0.903 176.209 175.328 -0.036 0.000 1.055 21 H CA -0.219 55.821 56.048 -0.013 0.000 1.191 21 H CB 1.040 30.799 29.762 -0.006 0.000 1.536 21 H HN 0.294 nan 8.280 nan 0.000 0.529 22 G N 0.589 109.431 108.800 0.070 0.000 2.353 22 G HA2 -0.150 3.966 3.960 0.259 0.000 0.615 22 G HA3 -0.150 3.966 3.960 0.259 0.000 0.615 22 G C -1.193 173.684 174.900 -0.038 0.000 1.280 22 G CA -0.738 44.364 45.100 0.002 0.000 1.000 22 G HN 0.039 nan 8.290 nan 0.000 0.516 23 V N 0.894 120.776 119.914 -0.053 0.000 2.583 23 V HA 0.595 4.871 4.120 0.259 0.000 0.287 23 V C 0.936 176.953 176.094 -0.128 0.000 1.051 23 V CA 0.722 62.979 62.300 -0.072 0.000 1.010 23 V CB 0.660 32.454 31.823 -0.049 0.000 0.988 23 V HN 1.214 nan 8.190 nan 0.000 0.478 24 I N 1.436 121.909 120.570 -0.162 0.000 2.894 24 I HA 0.651 4.977 4.170 0.259 0.000 0.302 24 I C -0.794 175.227 176.117 -0.160 0.000 1.188 24 I CA -0.962 60.181 61.300 -0.261 0.000 1.014 24 I CB 2.191 39.855 38.000 -0.561 0.000 1.242 24 I HN 0.335 nan 8.210 nan 0.000 0.430 25 K N 5.245 125.570 120.400 -0.125 0.000 2.213 25 K HA 0.594 5.069 4.320 0.259 0.000 0.270 25 K C -1.434 175.149 176.600 -0.028 0.000 1.002 25 K CA -0.592 55.669 56.287 -0.042 0.000 0.868 25 K CB 1.401 33.896 32.500 -0.009 0.000 1.093 25 K HN 0.692 nan 8.250 nan 0.000 0.454 26 L N 5.812 127.055 121.223 0.034 0.000 2.334 26 L HA 0.395 4.890 4.340 0.259 0.000 0.273 26 L C -1.459 175.554 176.870 0.238 0.000 1.013 26 L CA -1.992 52.896 54.840 0.081 0.000 0.816 26 L CB 1.997 44.136 42.059 0.135 0.000 1.278 26 L HN 0.458 nan 8.230 nan 0.000 0.431 27 P HA -0.002 nan 4.420 nan 0.000 0.249 27 P C 0.257 177.644 177.300 0.144 0.000 1.229 27 P CA 0.373 63.617 63.100 0.239 0.000 0.788 27 P CB 0.310 32.241 31.700 0.384 0.000 1.072 28 D N -0.418 120.037 120.400 0.092 0.000 2.158 28 D HA -0.224 4.572 4.640 0.259 0.000 0.197 28 D C 1.873 178.157 176.300 -0.025 0.000 0.995 28 D CA 1.236 55.262 54.000 0.044 0.000 0.846 28 D CB -1.111 39.709 40.800 0.034 0.000 0.941 28 D HN 0.290 nan 8.370 nan 0.000 0.456 29 H N -1.026 117.912 119.070 -0.220 0.000 2.390 29 H HA -0.195 4.516 4.556 0.258 0.000 0.298 29 H C 1.304 176.344 175.328 -0.481 0.000 1.106 29 H CA 1.721 57.514 56.048 -0.425 0.000 1.297 29 H CB -0.163 29.172 29.762 -0.712 0.000 1.375 29 H HN 0.349 nan 8.280 nan 0.000 0.509 30 Y N -2.029 118.192 120.300 -0.131 0.000 2.343 30 Y HA 0.018 4.727 4.550 0.266 0.000 0.294 30 Y C 2.663 178.561 175.900 -0.005 0.000 1.122 30 Y CA 0.587 58.635 58.100 -0.087 0.000 1.173 30 Y CB -0.037 38.432 38.460 0.014 0.000 1.077 30 Y HN -0.009 nan 8.280 nan 0.000 0.542 31 V N 0.220 120.230 119.914 0.161 0.000 2.287 31 V HA -0.333 3.942 4.120 0.259 0.000 0.248 31 V C 2.436 178.556 176.094 0.044 0.000 1.053 31 V CA 2.345 64.707 62.300 0.103 0.000 1.027 31 V CB -1.068 30.809 31.823 0.090 0.000 0.646 31 V HN 0.585 nan 8.190 nan 0.000 0.447 32 S N -0.184 115.514 115.700 -0.004 0.000 2.442 32 S HA -0.254 4.371 4.470 0.259 0.000 0.236 32 S C 1.714 176.293 174.600 -0.035 0.000 1.007 32 S CA 1.533 59.717 58.200 -0.028 0.000 0.965 32 S CB -0.410 62.753 63.200 -0.062 0.000 0.773 32 S HN 0.763 nan 8.310 nan 0.000 0.504 33 Q N 0.266 120.041 119.800 -0.041 0.000 2.392 33 Q HA 0.332 4.828 4.340 0.259 0.000 0.203 33 Q C 1.232 177.263 176.000 0.052 0.000 0.917 33 Q CA 0.227 56.021 55.803 -0.015 0.000 0.939 33 Q CB 0.230 28.941 28.738 -0.045 0.000 1.063 33 Q HN 0.758 nan 8.270 nan 0.000 0.516 34 G N 1.748 110.595 108.800 0.078 0.000 2.137 34 G HA2 -0.271 3.845 3.960 0.259 0.000 0.237 34 G HA3 -0.271 3.845 3.960 0.259 0.000 0.237 34 G C -0.202 174.808 174.900 0.184 0.000 1.002 34 G CA 0.038 45.205 45.100 0.112 0.000 0.702 34 G HN 0.159 nan 8.290 nan 0.000 0.515 35 K N -0.881 119.649 120.400 0.217 0.000 2.164 35 K HA 0.501 4.976 4.320 0.259 0.000 0.258 35 K C -0.128 176.693 176.600 0.368 0.000 0.951 35 K CA -0.962 55.508 56.287 0.307 0.000 0.844 35 K CB 1.095 33.777 32.500 0.304 0.000 1.099 35 K HN 0.109 nan 8.250 nan 0.000 0.435 36 W N 2.950 124.299 121.300 0.083 0.000 2.126 36 W HA 0.235 5.043 4.660 0.247 0.000 0.346 36 W C 0.148 176.676 176.519 0.014 0.000 1.279 36 W CA -0.015 57.341 57.345 0.018 0.000 1.259 36 W CB 0.135 29.582 29.460 -0.021 0.000 1.133 36 W HN 0.417 nan 8.180 nan 0.000 0.592 37 F N -0.706 119.195 119.950 -0.082 0.000 2.599 37 F HA 0.764 5.450 4.527 0.265 0.000 0.311 37 F C -1.316 174.367 175.800 -0.196 0.000 1.076 37 F CA -1.739 56.063 58.000 -0.331 0.000 0.937 37 F CB 0.741 39.177 39.000 -0.939 0.000 1.282 37 F HN -0.086 nan 8.300 nan 0.000 0.460 38 V N 4.083 123.938 119.914 -0.098 0.000 2.328 38 V HA 0.355 4.631 4.120 0.259 0.000 0.278 38 V C -0.366 175.719 176.094 -0.014 0.000 1.021 38 V CA -0.580 61.658 62.300 -0.103 0.000 0.838 38 V CB 1.205 32.937 31.823 -0.152 0.000 0.999 38 V HN 0.839 nan 8.190 nan 0.000 0.447 39 L N 7.321 128.601 121.223 0.096 0.000 2.289 39 L HA 0.773 5.269 4.340 0.259 0.000 0.285 39 L C -0.718 176.283 176.870 0.218 0.000 1.049 39 L CA -0.297 54.630 54.840 0.145 0.000 0.804 39 L CB 0.929 43.111 42.059 0.205 0.000 1.195 39 L HN 0.688 nan 8.230 nan 0.000 0.428 40 F N 2.372 122.271 119.950 -0.086 0.000 2.613 40 F HA 0.847 5.529 4.527 0.258 0.000 0.314 40 F C -0.749 175.076 175.800 0.042 0.000 1.075 40 F CA -0.634 57.328 58.000 -0.063 0.000 0.945 40 F CB 1.490 40.332 39.000 -0.264 0.000 1.310 40 F HN 0.442 nan 8.300 nan 0.000 0.467 41 S N 0.494 116.258 115.700 0.107 0.000 2.634 41 S HA 0.791 5.417 4.470 0.259 0.000 0.296 41 S C -1.474 173.306 174.600 0.300 0.000 1.104 41 S CA -0.543 57.716 58.200 0.098 0.000 0.920 41 S CB 1.925 65.207 63.200 0.137 0.000 1.111 41 S HN 1.273 nan 8.310 nan 0.000 0.493 42 H N -1.476 117.689 119.070 0.159 0.000 3.012 42 H HA 0.494 5.204 4.556 0.255 0.000 0.367 42 H C -2.979 172.429 175.328 0.133 0.000 1.211 42 H CA -1.798 54.377 56.048 0.213 0.000 1.139 42 H CB 0.708 30.688 29.762 0.362 0.000 1.838 42 H HN 0.376 nan 8.280 nan 0.000 0.550 43 P HA -0.033 nan 4.420 nan 0.000 0.214 43 P C 0.159 177.399 177.300 -0.099 0.000 1.163 43 P CA 2.173 65.268 63.100 -0.008 0.000 0.889 43 P CB 0.275 31.969 31.700 -0.011 0.000 0.790 44 A N -1.433 121.286 122.820 -0.168 0.000 2.594 44 A HA 0.429 4.905 4.320 0.259 0.000 0.296 44 A C -1.301 176.103 177.584 -0.300 0.000 1.061 44 A CA -0.681 51.239 52.037 -0.196 0.000 0.689 44 A CB 0.573 19.432 19.000 -0.235 0.000 1.280 44 A HN -0.161 nan 8.150 nan 0.000 0.406 45 D N 0.021 120.140 120.400 -0.468 0.000 2.360 45 D HA 0.487 5.282 4.640 0.259 0.000 0.242 45 D C 0.305 176.002 176.300 -1.004 0.000 1.184 45 D CA 0.550 53.755 54.000 -1.324 0.000 0.930 45 D CB -0.098 40.151 40.800 -0.918 0.000 1.161 45 D HN 0.560 nan 8.370 nan 0.000 0.447 46 F N -1.630 117.374 119.950 -1.576 0.000 3.091 46 F HA -0.249 4.434 4.527 0.261 0.000 0.288 46 F C 0.535 176.095 175.800 -0.399 0.000 0.907 46 F CA 0.557 58.157 58.000 -0.667 0.000 1.028 46 F CB -2.067 36.664 39.000 -0.448 0.000 1.022 46 F HN 0.207 nan 8.300 nan 0.000 0.665 47 T N -2.697 111.718 114.554 -0.232 0.000 2.863 47 T HA 0.545 5.051 4.350 0.259 0.000 0.285 47 T C -1.390 173.334 174.700 0.040 0.000 1.009 47 T CA -1.750 60.303 62.100 -0.078 0.000 0.989 47 T CB 2.904 71.721 68.868 -0.085 0.000 1.004 47 T HN -0.191 nan 8.240 nan 0.000 0.455 48 P HA -0.040 nan 4.420 nan 0.000 0.215 48 P C 1.723 179.101 177.300 0.131 0.000 1.157 48 P CA 0.533 63.684 63.100 0.084 0.000 0.859 48 P CB -0.111 31.622 31.700 0.055 0.000 0.786 49 V N 0.813 120.799 119.914 0.120 0.000 2.343 49 V HA -0.211 4.064 4.120 0.259 0.000 0.247 49 V C 2.697 178.922 176.094 0.219 0.000 1.051 49 V CA 2.438 64.824 62.300 0.143 0.000 1.036 49 V CB -1.588 30.311 31.823 0.126 0.000 0.654 49 V HN 0.155 nan 8.190 nan 0.000 0.451 50 S N -0.350 115.507 115.700 0.262 0.000 2.383 50 S HA -0.222 4.404 4.470 0.259 0.000 0.229 50 S C 2.037 176.950 174.600 0.523 0.000 1.030 50 S CA 1.972 60.415 58.200 0.405 0.000 1.002 50 S CB -0.441 62.958 63.200 0.331 0.000 0.829 50 S HN 0.703 nan 8.310 nan 0.000 0.467 51 T N 2.089 116.903 114.554 0.432 0.000 2.737 51 T HA -0.113 4.392 4.350 0.259 0.000 0.265 51 T C 2.466 177.310 174.700 0.240 0.000 1.038 51 T CA 1.774 64.065 62.100 0.318 0.000 1.144 51 T CB -0.868 68.155 68.868 0.257 0.000 0.866 51 T HN 0.779 nan 8.240 nan 0.000 0.434 52 T N 1.357 116.041 114.554 0.217 0.000 2.720 52 T HA -0.175 4.331 4.350 0.259 0.000 0.268 52 T C 1.729 176.531 174.700 0.170 0.000 1.037 52 T CA 1.529 63.729 62.100 0.166 0.000 1.144 52 T CB -0.493 68.448 68.868 0.122 0.000 0.864 52 T HN 0.504 nan 8.240 nan 0.000 0.444 53 E N 0.385 120.727 120.200 0.236 0.000 2.051 53 E HA -0.016 4.490 4.350 0.259 0.000 0.192 53 E C 1.921 178.727 176.600 0.344 0.000 0.991 53 E CA 1.173 57.707 56.400 0.223 0.000 0.799 53 E CB -0.363 29.516 29.700 0.298 0.000 0.748 53 E HN 0.512 nan 8.360 nan 0.000 0.449 54 F N 0.659 120.782 119.950 0.288 0.000 2.161 54 F HA -0.211 4.474 4.527 0.265 0.000 0.300 54 F C 2.300 178.220 175.800 0.199 0.000 1.089 54 F CA 0.863 59.039 58.000 0.292 0.000 1.282 54 F CB -0.480 38.485 39.000 -0.058 0.000 1.010 54 F HN -0.114 nan 8.300 nan 0.000 0.485 55 V N -1.396 118.672 119.914 0.256 0.000 2.427 55 V HA -0.267 4.009 4.120 0.259 0.000 0.248 55 V C 2.487 178.663 176.094 0.136 0.000 1.051 55 V CA 1.946 64.339 62.300 0.155 0.000 1.048 55 V CB -0.761 31.129 31.823 0.112 0.000 0.666 55 V HN 0.416 nan 8.190 nan 0.000 0.456 56 S N -0.521 115.229 115.700 0.084 0.000 2.355 56 S HA -0.171 4.455 4.470 0.259 0.000 0.222 56 S C 1.928 176.510 174.600 -0.030 0.000 1.031 56 S CA 1.579 59.763 58.200 -0.028 0.000 0.993 56 S CB -0.451 62.657 63.200 -0.154 0.000 0.859 56 S HN 0.507 nan 8.310 nan 0.000 0.453 57 F N 1.887 121.818 119.950 -0.033 0.000 2.095 57 F HA -0.086 4.589 4.527 0.248 0.000 0.298 57 F C 2.725 178.651 175.800 0.209 0.000 1.104 57 F CA 1.124 59.093 58.000 -0.051 0.000 1.232 57 F CB -0.653 38.105 39.000 -0.403 0.000 0.987 57 F HN 0.317 nan 8.300 nan 0.000 0.475 58 A N 0.327 123.436 122.820 0.483 0.000 1.877 58 A HA -0.199 4.277 4.320 0.259 0.000 0.216 58 A C 2.240 179.993 177.584 0.282 0.000 1.186 58 A CA 1.549 53.808 52.037 0.370 0.000 0.620 58 A CB -0.698 18.402 19.000 0.168 0.000 0.822 58 A HN 0.285 nan 8.150 nan 0.000 0.443 59 R N -0.685 119.932 120.500 0.194 0.000 2.127 59 R HA -0.105 4.391 4.340 0.259 0.000 0.238 59 R C 1.516 177.913 176.300 0.161 0.000 1.134 59 R CA 1.511 57.696 56.100 0.141 0.000 0.975 59 R CB -0.244 30.106 30.300 0.083 0.000 0.865 59 R HN 0.459 nan 8.270 nan 0.000 0.447 60 R N -0.647 119.976 120.500 0.206 0.000 2.388 60 R HA 0.027 4.523 4.340 0.259 0.000 0.247 60 R C 1.087 177.598 176.300 0.352 0.000 0.931 60 R CA -0.173 56.036 56.100 0.183 0.000 1.082 60 R CB 0.072 30.431 30.300 0.098 0.000 1.135 60 R HN 0.188 nan 8.270 nan 0.000 0.525 61 Y N 1.692 122.160 120.300 0.279 0.000 2.181 61 Y HA -0.220 4.484 4.550 0.257 0.000 0.288 61 Y C 1.762 177.819 175.900 0.261 0.000 1.146 61 Y CA 1.744 60.040 58.100 0.327 0.000 1.164 61 Y CB 0.215 38.838 38.460 0.272 0.000 0.982 61 Y HN -0.015 nan 8.280 nan 0.000 0.515 62 E N 0.051 120.367 120.200 0.193 0.000 2.110 62 E HA -0.188 4.318 4.350 0.259 0.000 0.193 62 E C 1.775 178.366 176.600 -0.015 0.000 0.988 62 E CA 1.537 57.974 56.400 0.062 0.000 0.804 62 E CB -0.206 29.551 29.700 0.096 0.000 0.745 62 E HN 0.454 nan 8.360 nan 0.000 0.458 63 D N -0.807 119.575 120.400 -0.031 0.000 2.178 63 D HA -0.115 4.680 4.640 0.259 0.000 0.202 63 D C 1.420 177.539 176.300 -0.302 0.000 0.974 63 D CA 0.708 54.617 54.000 -0.151 0.000 0.841 63 D CB -0.129 40.540 40.800 -0.219 0.000 0.953 63 D HN 0.209 nan 8.370 nan 0.000 0.478 64 F N 1.154 121.001 119.950 -0.173 0.000 2.206 64 F HA -0.060 4.614 4.527 0.245 0.000 0.298 64 F C 2.619 178.287 175.800 -0.220 0.000 1.090 64 F CA 0.764 58.636 58.000 -0.213 0.000 1.323 64 F CB -0.216 38.639 39.000 -0.241 0.000 1.028 64 F HN -0.100 nan 8.300 nan 0.000 0.492 65 Q N 0.001 119.739 119.800 -0.104 0.000 2.124 65 Q HA -0.191 4.304 4.340 0.259 0.000 0.202 65 Q C 2.281 178.250 176.000 -0.052 0.000 0.977 65 Q CA 1.265 56.999 55.803 -0.115 0.000 0.850 65 Q CB -0.245 28.405 28.738 -0.147 0.000 0.901 65 Q HN 0.418 nan 8.270 nan 0.000 0.429 66 R N 0.179 120.645 120.500 -0.056 0.000 2.120 66 R HA -0.062 4.434 4.340 0.259 0.000 0.234 66 R C 1.905 178.172 176.300 -0.055 0.000 1.123 66 R CA 0.820 56.895 56.100 -0.042 0.000 0.975 66 R CB -0.044 30.234 30.300 -0.036 0.000 0.866 66 R HN 0.255 nan 8.270 nan 0.000 0.446 67 L N -0.514 120.658 121.223 -0.085 0.000 2.592 67 L HA 0.210 4.706 4.340 0.259 0.000 0.227 67 L C 0.860 177.659 176.870 -0.118 0.000 1.127 67 L CA 0.184 54.946 54.840 -0.131 0.000 0.884 67 L CB 0.163 42.103 42.059 -0.200 0.000 1.065 67 L HN 0.355 nan 8.230 nan 0.000 0.457 68 G N 1.281 110.058 108.800 -0.039 0.000 2.272 68 G HA2 -0.226 3.890 3.960 0.259 0.000 0.280 68 G HA3 -0.226 3.890 3.960 0.259 0.000 0.280 68 G C -0.188 174.762 174.900 0.083 0.000 1.067 68 G CA 0.091 45.206 45.100 0.026 0.000 0.902 68 G HN 0.138 nan 8.290 nan 0.000 0.500 69 V N 0.394 120.354 119.914 0.078 0.000 2.448 69 V HA 0.524 4.800 4.120 0.259 0.000 0.295 69 V C -0.180 175.960 176.094 0.077 0.000 1.025 69 V CA -1.081 61.307 62.300 0.146 0.000 0.859 69 V CB 1.913 33.866 31.823 0.216 0.000 0.988 69 V HN 0.282 nan 8.190 nan 0.000 0.431 70 D N 3.165 123.591 120.400 0.044 0.000 2.277 70 D HA 0.640 5.436 4.640 0.259 0.000 0.250 70 D C -0.508 175.678 176.300 -0.190 0.000 1.032 70 D CA -0.200 53.792 54.000 -0.015 0.000 0.947 70 D CB 2.178 43.030 40.800 0.086 0.000 1.159 70 D HN 0.294 nan 8.370 nan 0.000 0.460 71 L N 1.417 122.520 121.223 -0.200 0.000 2.346 71 L HA 0.613 5.108 4.340 0.259 0.000 0.274 71 L C -0.319 176.394 176.870 -0.262 0.000 1.007 71 L CA -0.852 53.719 54.840 -0.448 0.000 0.818 71 L CB 2.064 43.555 42.059 -0.947 0.000 1.284 71 L HN 0.215 nan 8.230 nan 0.000 0.424 72 I N 1.225 121.642 120.570 -0.254 0.000 2.548 72 I HA 0.586 4.911 4.170 0.259 0.000 0.287 72 I C 0.052 175.964 176.117 -0.342 0.000 1.103 72 I CA -0.122 61.083 61.300 -0.158 0.000 1.049 72 I CB 1.724 39.662 38.000 -0.103 0.000 1.232 72 I HN 0.608 nan 8.210 nan 0.000 0.429 73 G N 6.363 114.925 108.800 -0.397 0.000 2.557 73 G HA2 0.662 4.778 3.960 0.259 0.000 0.292 73 G HA3 0.662 4.778 3.960 0.259 0.000 0.292 73 G C -1.486 173.229 174.900 -0.309 0.000 1.237 73 G CA -0.631 44.001 45.100 -0.781 0.000 0.978 73 G HN 0.731 nan 8.290 nan 0.000 0.498 74 L N 0.004 121.117 121.223 -0.183 0.000 2.641 74 L HA 0.585 5.080 4.340 0.259 0.000 0.261 74 L C -0.323 176.521 176.870 -0.043 0.000 0.926 74 L CA -0.418 54.397 54.840 -0.041 0.000 0.917 74 L CB 1.836 43.882 42.059 -0.021 0.000 1.361 74 L HN 0.952 nan 8.230 nan 0.000 0.417 75 S N 1.990 117.671 115.700 -0.032 0.000 2.671 75 S HA 0.451 5.077 4.470 0.259 0.000 0.277 75 S C 0.562 175.150 174.600 -0.021 0.000 1.165 75 S CA -0.114 57.983 58.200 -0.172 0.000 0.822 75 S CB 1.348 64.203 63.200 -0.576 0.000 1.150 75 S HN 1.094 nan 8.310 nan 0.000 0.479 76 V N -1.451 118.431 119.914 -0.052 0.000 3.305 76 V HA 0.168 4.444 4.120 0.259 0.000 0.269 76 V C 0.307 176.372 176.094 -0.048 0.000 1.157 76 V CA 0.658 62.929 62.300 -0.050 0.000 1.157 76 V CB -1.379 30.380 31.823 -0.107 0.000 0.772 76 V HN 0.725 nan 8.190 nan 0.000 0.498 77 D N 2.036 122.421 120.400 -0.025 0.000 2.358 77 D HA 0.284 5.079 4.640 0.259 0.000 0.244 77 D C 0.617 176.752 176.300 -0.274 0.000 1.163 77 D CA 0.745 54.692 54.000 -0.088 0.000 0.945 77 D CB 1.546 42.322 40.800 -0.038 0.000 1.152 77 D HN 0.573 nan 8.370 nan 0.000 0.451 78 S N -0.963 114.577 115.700 -0.266 0.000 2.624 78 S HA 0.083 4.708 4.470 0.259 0.000 0.263 78 S C 1.556 175.749 174.600 -0.678 0.000 1.287 78 S CA -0.556 57.429 58.200 -0.358 0.000 0.990 78 S CB 1.187 64.317 63.200 -0.118 0.000 0.950 78 S HN 0.378 nan 8.310 nan 0.000 0.561 79 V N -1.028 118.476 119.914 -0.684 0.000 2.594 79 V HA -0.095 4.181 4.120 0.259 0.000 0.253 79 V C 1.817 177.661 176.094 -0.417 0.000 1.069 79 V CA 1.521 63.481 62.300 -0.566 0.000 1.082 79 V CB -1.692 29.848 31.823 -0.472 0.000 0.680 79 V HN 0.813 nan 8.190 nan 0.000 0.469 80 F N 1.669 121.589 119.950 -0.049 0.000 2.146 80 F HA -0.084 4.600 4.527 0.261 0.000 0.298 80 F C 3.052 178.896 175.800 0.074 0.000 1.096 80 F CA 1.741 59.755 58.000 0.024 0.000 1.275 80 F CB -1.043 37.968 39.000 0.018 0.000 1.008 80 F HN 0.237 nan 8.300 nan 0.000 0.480 81 S N -0.569 115.238 115.700 0.179 0.000 2.382 81 S HA -0.219 4.407 4.470 0.259 0.000 0.228 81 S C 2.052 176.815 174.600 0.271 0.000 1.027 81 S CA 1.437 59.775 58.200 0.230 0.000 0.991 81 S CB -0.494 62.794 63.200 0.146 0.000 0.823 81 S HN 0.359 nan 8.310 nan 0.000 0.469 82 H N 1.308 120.448 119.070 0.116 0.000 2.319 82 H HA 0.035 4.747 4.556 0.261 0.000 0.299 82 H C 2.119 177.524 175.328 0.129 0.000 1.092 82 H CA 1.666 57.790 56.048 0.126 0.000 1.302 82 H CB -0.725 29.077 29.762 0.067 0.000 1.373 82 H HN 0.463 nan 8.280 nan 0.000 0.497 83 I N 0.361 121.082 120.570 0.252 0.000 2.233 83 I HA -0.202 4.123 4.170 0.259 0.000 0.243 83 I C 2.273 178.518 176.117 0.213 0.000 1.093 83 I CA 0.891 62.304 61.300 0.190 0.000 1.380 83 I CB -0.110 37.992 38.000 0.170 0.000 1.067 83 I HN 0.028 nan 8.210 nan 0.000 0.413 84 K N 0.099 120.673 120.400 0.290 0.000 2.063 84 K HA -0.247 4.229 4.320 0.259 0.000 0.208 84 K C 1.778 178.636 176.600 0.429 0.000 1.048 84 K CA 1.485 58.005 56.287 0.388 0.000 0.928 84 K CB -0.799 31.997 32.500 0.493 0.000 0.713 84 K HN 0.418 nan 8.250 nan 0.000 0.442 85 W N 2.373 123.629 121.300 -0.073 0.000 2.381 85 W HA -0.123 4.689 4.660 0.254 0.000 0.301 85 W C 1.840 178.233 176.519 -0.211 0.000 1.205 85 W CA 1.367 58.346 57.345 -0.609 0.000 1.285 85 W CB -0.233 28.672 29.460 -0.926 0.000 1.133 85 W HN 0.026 nan 8.180 nan 0.000 0.521 86 K N -0.024 120.303 120.400 -0.121 0.000 2.103 86 K HA -0.203 4.272 4.320 0.259 0.000 0.207 86 K C 1.926 178.496 176.600 -0.050 0.000 1.048 86 K CA 1.934 58.097 56.287 -0.208 0.000 0.930 86 K CB -0.300 32.117 32.500 -0.138 0.000 0.716 86 K HN 0.228 nan 8.250 nan 0.000 0.444 87 E N -0.391 119.858 120.200 0.082 0.000 2.051 87 E HA -0.224 4.281 4.350 0.259 0.000 0.192 87 E C 1.735 178.451 176.600 0.194 0.000 0.991 87 E CA 1.196 57.672 56.400 0.127 0.000 0.799 87 E CB -0.153 29.655 29.700 0.180 0.000 0.748 87 E HN 0.401 nan 8.360 nan 0.000 0.449 88 W N 1.559 122.927 121.300 0.114 0.000 2.333 88 W HA -0.205 4.610 4.660 0.259 0.000 0.316 88 W C 1.919 178.501 176.519 0.106 0.000 1.215 88 W CA 1.533 58.992 57.345 0.191 0.000 1.278 88 W CB -0.198 29.407 29.460 0.242 0.000 1.154 88 W HN -0.053 nan 8.180 nan 0.000 0.486 89 I N 0.447 121.233 120.570 0.360 0.000 2.151 89 I HA -0.365 3.961 4.170 0.259 0.000 0.243 89 I C 2.451 178.543 176.117 -0.041 0.000 1.080 89 I CA 2.150 63.531 61.300 0.135 0.000 1.339 89 I CB -0.817 37.084 38.000 -0.166 0.000 1.039 89 I HN 0.132 nan 8.210 nan 0.000 0.409 90 E N 0.961 121.129 120.200 -0.052 0.000 2.110 90 E HA -0.273 4.233 4.350 0.259 0.000 0.193 90 E C 2.370 178.910 176.600 -0.100 0.000 0.988 90 E CA 1.146 57.504 56.400 -0.070 0.000 0.804 90 E CB 0.030 29.696 29.700 -0.057 0.000 0.745 90 E HN 0.324 nan 8.360 nan 0.000 0.458 91 R N -1.005 119.424 120.500 -0.119 0.000 2.100 91 R HA -0.042 4.453 4.340 0.259 0.000 0.220 91 R C 1.914 177.978 176.300 -0.393 0.000 1.091 91 R CA 1.143 57.109 56.100 -0.222 0.000 0.986 91 R CB 0.028 30.208 30.300 -0.199 0.000 0.888 91 R HN 0.356 nan 8.270 nan 0.000 0.444 92 H N -1.044 117.697 119.070 -0.548 0.000 2.553 92 H HA 0.136 4.848 4.556 0.260 0.000 0.276 92 H C 1.648 176.760 175.328 -0.360 0.000 0.979 92 H CA 0.910 56.585 56.048 -0.621 0.000 1.268 92 H CB 0.717 29.695 29.762 -1.307 0.000 1.450 92 H HN 0.205 nan 8.280 nan 0.000 0.527 93 I N -0.744 119.733 120.570 -0.155 0.000 3.939 93 I HA 0.127 4.453 4.170 0.259 0.000 0.313 93 I C 1.361 177.451 176.117 -0.046 0.000 1.274 93 I CA 0.580 61.856 61.300 -0.041 0.000 1.301 93 I CB 0.950 38.979 38.000 0.048 0.000 1.105 93 I HN 0.281 nan 8.210 nan 0.000 0.427 94 G N 1.818 110.573 108.800 -0.075 0.000 2.132 94 G HA2 -0.195 3.921 3.960 0.259 0.000 0.234 94 G HA3 -0.195 3.921 3.960 0.259 0.000 0.234 94 G C 0.000 174.875 174.900 -0.042 0.000 0.989 94 G CA -0.071 44.991 45.100 -0.063 0.000 0.676 94 G HN 0.148 nan 8.290 nan 0.000 0.522 95 V N 0.762 120.652 119.914 -0.040 0.000 2.448 95 V HA 0.562 4.837 4.120 0.259 0.000 0.295 95 V C 0.724 176.780 176.094 -0.063 0.000 1.025 95 V CA -0.941 61.340 62.300 -0.031 0.000 0.859 95 V CB 1.704 33.525 31.823 -0.003 0.000 0.988 95 V HN 0.420 nan 8.190 nan 0.000 0.431 96 R N 4.792 125.252 120.500 -0.067 0.000 2.265 96 R HA 0.424 4.920 4.340 0.259 0.000 0.314 96 R C -0.770 175.430 176.300 -0.167 0.000 1.053 96 R CA -0.686 55.352 56.100 -0.104 0.000 0.931 96 R CB 0.665 30.915 30.300 -0.083 0.000 1.024 96 R HN 0.527 nan 8.270 nan 0.000 0.457 97 I N 8.445 128.865 120.570 -0.249 0.000 2.308 97 I HA 0.157 4.482 4.170 0.259 0.000 0.293 97 I C -1.388 174.436 176.117 -0.488 0.000 1.078 97 I CA -2.611 58.416 61.300 -0.455 0.000 1.292 97 I CB 1.025 38.704 38.000 -0.536 0.000 1.423 97 I HN 0.592 nan 8.210 nan 0.000 0.493 98 P HA 0.036 nan 4.420 nan 0.000 0.251 98 P C 0.001 177.198 177.300 -0.172 0.000 1.223 98 P CA 0.405 63.297 63.100 -0.348 0.000 0.796 98 P CB 0.157 31.544 31.700 -0.522 0.000 1.068 99 F N 0.381 120.241 119.950 -0.150 0.000 2.440 99 F HA 0.798 5.485 4.527 0.267 0.000 0.328 99 F C -2.663 172.941 175.800 -0.327 0.000 1.070 99 F CA -3.878 54.060 58.000 -0.104 0.000 1.011 99 F CB -0.567 38.408 39.000 -0.040 0.000 1.226 99 F HN -0.330 nan 8.300 nan 0.000 0.491 100 P HA 0.345 nan 4.420 nan 0.000 0.274 100 P C -0.799 176.426 177.300 -0.126 0.000 1.231 100 P CA -0.073 62.674 63.100 -0.588 0.000 0.790 100 P CB 1.658 33.091 31.700 -0.445 0.000 0.951 101 I N 2.204 122.690 120.570 -0.140 0.000 2.436 101 I HA 0.353 4.678 4.170 0.259 0.000 0.289 101 I C 0.604 176.705 176.117 -0.027 0.000 1.010 101 I CA -1.148 60.078 61.300 -0.122 0.000 1.098 101 I CB 1.627 39.390 38.000 -0.396 0.000 1.266 101 I HN 0.149 nan 8.210 nan 0.000 0.434 102 I N 5.010 125.579 120.570 -0.000 0.000 2.556 102 I HA 0.200 4.526 4.170 0.259 0.000 0.284 102 I C 0.740 176.999 176.117 0.236 0.000 1.114 102 I CA 0.160 61.503 61.300 0.072 0.000 1.418 102 I CB 0.883 38.899 38.000 0.028 0.000 1.394 102 I HN 0.640 nan 8.210 nan 0.000 0.552 103 A N 4.606 127.531 122.820 0.175 0.000 2.249 103 A HA 0.366 4.841 4.320 0.259 0.000 0.314 103 A C -0.246 177.341 177.584 0.004 0.000 1.290 103 A CA -0.322 51.764 52.037 0.081 0.000 0.893 103 A CB 0.326 19.223 19.000 -0.172 0.000 1.165 103 A HN 0.731 nan 8.150 nan 0.000 0.530 104 D N 3.121 123.524 120.400 0.004 0.000 2.963 104 D HA 0.279 5.074 4.640 0.259 0.000 0.361 104 D C -2.537 173.744 176.300 -0.032 0.000 1.317 104 D CA -1.554 52.440 54.000 -0.010 0.000 0.832 104 D CB 0.683 41.487 40.800 0.008 0.000 1.135 104 D HN 0.295 nan 8.370 nan 0.000 0.476 105 P HA 0.130 nan 4.420 nan 0.000 0.271 105 P C 0.077 177.352 177.300 -0.040 0.000 1.216 105 P CA 0.226 63.295 63.100 -0.050 0.000 0.776 105 P CB 1.393 33.065 31.700 -0.048 0.000 0.881 106 Q N 1.482 121.255 119.800 -0.045 0.000 2.676 106 Q HA -0.141 4.355 4.340 0.259 0.000 0.154 106 Q C 1.070 177.051 176.000 -0.033 0.000 0.594 106 Q CA 1.619 57.401 55.803 -0.036 0.000 1.222 106 Q CB -2.675 26.047 28.738 -0.026 0.000 1.001 106 Q HN 0.966 nan 8.270 nan 0.000 1.091 107 G N 0.011 108.791 108.800 -0.033 0.000 2.221 107 G HA2 -0.358 3.758 3.960 0.259 0.000 0.265 107 G HA3 -0.358 3.758 3.960 0.259 0.000 0.265 107 G C 0.713 175.608 174.900 -0.009 0.000 1.041 107 G CA 1.493 46.581 45.100 -0.021 0.000 0.807 107 G HN 0.448 nan 8.290 nan 0.000 0.502 108 T N -0.612 113.935 114.554 -0.011 0.000 2.812 108 T HA -0.034 4.472 4.350 0.259 0.000 0.264 108 T C 2.542 177.237 174.700 -0.009 0.000 1.042 108 T CA 1.515 63.608 62.100 -0.011 0.000 1.140 108 T CB -0.063 68.797 68.868 -0.014 0.000 0.870 108 T HN 0.307 nan 8.240 nan 0.000 0.445 109 V N 1.974 121.887 119.914 -0.002 0.000 2.307 109 V HA -0.095 4.181 4.120 0.259 0.000 0.245 109 V C 3.029 179.132 176.094 0.015 0.000 1.045 109 V CA 1.476 63.777 62.300 0.002 0.000 1.024 109 V CB -1.397 30.438 31.823 0.021 0.000 0.651 109 V HN 0.528 nan 8.190 nan 0.000 0.449 110 A N 0.046 122.887 122.820 0.035 0.000 1.903 110 A HA -0.326 4.150 4.320 0.259 0.000 0.219 110 A C 2.394 180.022 177.584 0.073 0.000 1.191 110 A CA 2.454 54.534 52.037 0.072 0.000 0.638 110 A CB -0.630 18.405 19.000 0.059 0.000 0.823 110 A HN 0.491 nan 8.150 nan 0.000 0.451 111 R N -1.391 119.129 120.500 0.034 0.000 2.073 111 R HA -0.072 4.424 4.340 0.259 0.000 0.234 111 R C 2.512 178.820 176.300 0.013 0.000 1.134 111 R CA 1.458 57.572 56.100 0.022 0.000 0.952 111 R CB -0.254 30.046 30.300 0.001 0.000 0.850 111 R HN 0.429 nan 8.270 nan 0.000 0.433 112 R N 0.406 120.898 120.500 -0.014 0.000 2.189 112 R HA -0.022 4.474 4.340 0.259 0.000 0.223 112 R C 1.658 177.918 176.300 -0.067 0.000 1.092 112 R CA 0.824 56.892 56.100 -0.053 0.000 0.989 112 R CB 0.080 30.324 30.300 -0.093 0.000 0.876 112 R HN 0.258 nan 8.270 nan 0.000 0.457 113 L N -0.850 120.364 121.223 -0.015 0.000 2.607 113 L HA 0.225 4.720 4.340 0.259 0.000 0.228 113 L C 0.934 178.023 176.870 0.365 0.000 1.123 113 L CA 0.288 55.162 54.840 0.057 0.000 0.890 113 L CB 0.471 42.497 42.059 -0.054 0.000 1.103 113 L HN 0.295 nan 8.230 nan 0.000 0.468 114 G N 0.683 109.624 108.800 0.234 0.000 2.160 114 G HA2 -0.273 3.843 3.960 0.259 0.000 0.244 114 G HA3 -0.273 3.843 3.960 0.259 0.000 0.244 114 G C 0.637 175.756 174.900 0.364 0.000 1.022 114 G CA 0.195 45.426 45.100 0.219 0.000 0.741 114 G HN 0.343 nan 8.290 nan 0.000 0.508 115 L N -0.883 120.567 121.223 0.378 0.000 2.509 115 L HA 0.290 4.785 4.340 0.259 0.000 0.222 115 L C 1.036 178.127 176.870 0.368 0.000 1.123 115 L CA 0.060 55.157 54.840 0.428 0.000 0.856 115 L CB 0.027 42.285 42.059 0.331 0.000 0.985 115 L HN 0.179 nan 8.230 nan 0.000 0.456 116 L N 0.847 122.242 121.223 0.288 0.000 2.257 116 L HA 0.329 4.824 4.340 0.259 0.000 0.290 116 L C -0.009 177.004 176.870 0.238 0.000 1.044 116 L CA 0.265 55.236 54.840 0.219 0.000 0.810 116 L CB 0.639 42.757 42.059 0.099 0.000 1.193 116 L HN 0.169 nan 8.230 nan 0.000 0.425 117 H N 1.710 120.801 119.070 0.035 0.000 2.810 117 H HA 0.341 5.054 4.556 0.262 0.000 0.316 117 H C 0.482 175.817 175.328 0.012 0.000 1.426 117 H CA -0.550 55.502 56.048 0.007 0.000 1.413 117 H CB 1.840 31.607 29.762 0.008 0.000 1.874 117 H HN 0.615 nan 8.280 nan 0.000 0.737 118 A N 0.164 123.054 122.820 0.116 0.000 2.168 118 A HA -0.113 4.362 4.320 0.259 0.000 0.215 118 A C 1.922 179.550 177.584 0.074 0.000 1.152 118 A CA 1.219 53.293 52.037 0.062 0.000 0.716 118 A CB -0.428 18.588 19.000 0.027 0.000 0.794 118 A HN 0.789 nan 8.150 nan 0.000 0.465 119 E N -0.322 119.939 120.200 0.103 0.000 2.106 119 E HA -0.060 4.446 4.350 0.259 0.000 0.192 119 E C 0.362 177.008 176.600 0.077 0.000 0.984 119 E CA 0.968 57.416 56.400 0.080 0.000 0.806 119 E CB 0.053 29.800 29.700 0.079 0.000 0.750 119 E HN 0.459 nan 8.360 nan 0.000 0.458 120 S N -1.970 113.786 115.700 0.094 0.000 2.575 120 S HA 0.516 5.141 4.470 0.259 0.000 0.278 120 S C -0.018 174.631 174.600 0.082 0.000 1.139 120 S CA -0.193 58.065 58.200 0.097 0.000 0.954 120 S CB 1.723 65.006 63.200 0.138 0.000 1.054 120 S HN 0.151 nan 8.310 nan 0.000 0.483 121 A N 2.963 125.817 122.820 0.057 0.000 2.167 121 A HA 0.150 4.625 4.320 0.259 0.000 0.214 121 A C 1.697 179.280 177.584 -0.002 0.000 1.151 121 A CA 1.514 53.567 52.037 0.028 0.000 0.735 121 A CB -0.645 18.364 19.000 0.016 0.000 0.802 121 A HN 1.062 nan 8.150 nan 0.000 0.467 122 T N -4.327 110.220 114.554 -0.011 0.000 2.964 122 T HA 0.273 4.779 4.350 0.259 0.000 0.249 122 T C 0.383 174.868 174.700 -0.358 0.000 1.000 122 T CA 0.155 62.153 62.100 -0.169 0.000 0.992 122 T CB -0.121 68.624 68.868 -0.204 0.000 1.087 122 T HN 0.432 nan 8.240 nan 0.000 0.489 123 H N 1.940 121.015 119.070 0.007 0.000 2.572 123 H HA 0.578 5.289 4.556 0.258 0.000 0.359 123 H C 0.072 175.413 175.328 0.022 0.000 1.134 123 H CA -0.510 55.535 56.048 -0.004 0.000 1.187 123 H CB 1.594 31.346 29.762 -0.016 0.000 1.597 123 H HN 0.225 nan 8.280 nan 0.000 0.524 124 T N -0.387 114.241 114.554 0.123 0.000 2.900 124 T HA 0.322 4.828 4.350 0.259 0.000 0.307 124 T C 0.917 175.689 174.700 0.121 0.000 1.065 124 T CA -0.593 61.579 62.100 0.119 0.000 1.105 124 T CB 0.501 69.432 68.868 0.105 0.000 0.979 124 T HN 0.438 nan 8.240 nan 0.000 0.544 125 V N 0.754 120.728 119.914 0.101 0.000 3.751 125 V HA 0.463 4.738 4.120 0.259 0.000 0.274 125 V C 0.611 176.787 176.094 0.136 0.000 0.960 125 V CA -1.182 61.159 62.300 0.069 0.000 0.960 125 V CB -0.159 31.604 31.823 -0.102 0.000 1.244 125 V HN 0.893 nan 8.190 nan 0.000 0.417 126 R N 0.915 121.510 120.500 0.159 0.000 3.171 126 R HA 0.500 4.996 4.340 0.259 0.000 0.241 126 R C 0.276 176.676 176.300 0.167 0.000 1.421 126 R CA 0.203 56.430 56.100 0.211 0.000 1.444 126 R CB 0.401 30.843 30.300 0.236 0.000 1.247 126 R HN 0.994 nan 8.270 nan 0.000 0.636 127 G N 0.448 109.324 108.800 0.127 0.000 2.451 127 G HA2 0.486 4.602 3.960 0.259 0.000 0.303 127 G HA3 0.486 4.602 3.960 0.259 0.000 0.303 127 G C -0.731 174.133 174.900 -0.060 0.000 1.166 127 G CA -0.315 44.729 45.100 -0.093 0.000 0.884 127 G HN 0.196 nan 8.290 nan 0.000 0.514 128 V N 0.650 120.370 119.914 -0.325 0.000 2.623 128 V HA 0.445 4.721 4.120 0.259 0.000 0.304 128 V C -1.344 174.511 176.094 -0.398 0.000 1.054 128 V CA -0.609 61.600 62.300 -0.151 0.000 0.882 128 V CB 1.509 33.283 31.823 -0.081 0.000 1.002 128 V HN 0.605 nan 8.190 nan 0.000 0.424 129 F N 4.641 124.574 119.950 -0.028 0.000 2.449 129 F HA 0.633 5.339 4.527 0.299 0.000 0.342 129 F C 0.060 175.793 175.800 -0.111 0.000 1.127 129 F CA -0.501 57.481 58.000 -0.030 0.000 0.975 129 F CB 1.700 40.756 39.000 0.092 0.000 1.146 129 F HN 0.268 nan 8.300 nan 0.000 0.444 130 I N 4.608 125.193 120.570 0.025 0.000 2.315 130 I HA 0.437 4.762 4.170 0.259 0.000 0.291 130 I C -0.848 175.178 176.117 -0.152 0.000 1.006 130 I CA -0.582 60.705 61.300 -0.023 0.000 1.265 130 I CB 1.087 39.137 38.000 0.083 0.000 1.387 130 I HN 0.202 nan 8.210 nan 0.000 0.475 131 V N 5.426 125.083 119.914 -0.427 0.000 2.588 131 V HA 0.306 4.581 4.120 0.259 0.000 0.304 131 V C -0.453 175.154 176.094 -0.812 0.000 1.042 131 V CA -0.846 61.048 62.300 -0.678 0.000 0.877 131 V CB 1.886 32.919 31.823 -1.316 0.000 0.996 131 V HN 0.779 nan 8.190 nan 0.000 0.425 132 D N 4.042 123.836 120.400 -1.011 0.000 2.451 132 D HA 0.428 5.223 4.640 0.259 0.000 0.259 132 D C 1.111 176.835 176.300 -0.960 0.000 1.201 132 D CA -0.107 52.791 54.000 -1.837 0.000 1.028 132 D CB 1.345 41.068 40.800 -1.795 0.000 1.095 132 D HN 0.524 nan 8.370 nan 0.000 0.539 133 A N -0.542 121.774 122.820 -0.839 0.000 2.248 133 A HA -0.071 4.405 4.320 0.259 0.000 0.210 133 A C 1.785 179.308 177.584 -0.103 0.000 1.174 133 A CA 0.577 52.498 52.037 -0.193 0.000 0.750 133 A CB -0.590 18.442 19.000 0.053 0.000 0.780 133 A HN 0.502 nan 8.150 nan 0.000 0.478 134 R N -1.595 118.800 120.500 -0.174 0.000 2.334 134 R HA 0.229 4.725 4.340 0.259 0.000 0.216 134 R C 1.174 177.443 176.300 -0.053 0.000 0.905 134 R CA 0.531 56.582 56.100 -0.082 0.000 1.064 134 R CB 0.183 30.433 30.300 -0.083 0.000 1.046 134 R HN 0.616 nan 8.270 nan 0.000 0.508 135 G N 0.915 109.667 108.800 -0.080 0.000 2.141 135 G HA2 -0.229 3.887 3.960 0.259 0.000 0.231 135 G HA3 -0.229 3.887 3.960 0.259 0.000 0.231 135 G C 0.011 174.902 174.900 -0.015 0.000 0.984 135 G CA -0.124 44.984 45.100 0.014 0.000 0.660 135 G HN 0.120 nan 8.290 nan 0.000 0.525 136 V N 1.841 121.678 119.914 -0.130 0.000 2.472 136 V HA 0.502 4.778 4.120 0.259 0.000 0.290 136 V C 1.096 177.115 176.094 -0.125 0.000 1.037 136 V CA -0.810 61.436 62.300 -0.090 0.000 0.908 136 V CB 1.675 33.437 31.823 -0.102 0.000 0.985 136 V HN 0.307 nan 8.190 nan 0.000 0.454 137 I N 6.006 126.571 120.570 -0.007 0.000 2.533 137 I HA 0.210 4.535 4.170 0.259 0.000 0.284 137 I C 1.185 177.300 176.117 -0.004 0.000 1.109 137 I CA -0.027 61.297 61.300 0.040 0.000 1.412 137 I CB 0.514 38.623 38.000 0.182 0.000 1.396 137 I HN 0.634 nan 8.210 nan 0.000 0.543 138 R N 3.285 123.768 120.500 -0.029 0.000 2.287 138 R HA 0.300 4.796 4.340 0.259 0.000 0.197 138 R C -0.033 176.285 176.300 0.030 0.000 0.900 138 R CA 0.391 56.485 56.100 -0.010 0.000 1.052 138 R CB 0.609 30.901 30.300 -0.013 0.000 1.117 138 R HN 0.549 nan 8.270 nan 0.000 0.568 139 T N 0.762 115.332 114.554 0.027 0.000 2.885 139 T HA 0.577 5.083 4.350 0.259 0.000 0.322 139 T C -1.043 173.621 174.700 -0.060 0.000 1.387 139 T CA -0.525 61.579 62.100 0.006 0.000 1.041 139 T CB 2.495 71.377 68.868 0.024 0.000 1.287 139 T HN -0.123 nan 8.240 nan 0.000 0.491 140 M N 2.843 122.372 119.600 -0.118 0.000 2.378 140 M HA 0.579 5.214 4.480 0.259 0.000 0.289 140 M C -1.694 174.432 176.300 -0.291 0.000 1.136 140 M CA -0.666 54.425 55.300 -0.349 0.000 0.917 140 M CB 2.297 34.669 32.600 -0.380 0.000 1.669 140 M HN 0.300 nan 8.290 nan 0.000 0.461 141 L N 2.201 123.165 121.223 -0.432 0.000 2.381 141 L HA 0.617 5.113 4.340 0.259 0.000 0.268 141 L C -1.641 175.000 176.870 -0.382 0.000 0.997 141 L CA -0.762 53.969 54.840 -0.182 0.000 0.818 141 L CB 1.996 44.089 42.059 0.056 0.000 1.310 141 L HN 0.607 nan 8.230 nan 0.000 0.416 142 Y N 1.352 121.694 120.300 0.070 0.000 2.526 142 Y HA 0.444 5.151 4.550 0.261 0.000 0.328 142 Y C -0.678 175.257 175.900 0.059 0.000 0.995 142 Y CA -0.553 57.570 58.100 0.038 0.000 1.304 142 Y CB 0.991 39.441 38.460 -0.017 0.000 1.096 142 Y HN 0.312 nan 8.280 nan 0.000 0.499 143 Y N 4.559 124.893 120.300 0.057 0.000 2.354 143 Y HA 0.443 4.984 4.550 -0.015 0.000 0.322 143 Y C -2.022 173.903 175.900 0.043 0.000 1.253 143 Y CA -2.502 55.629 58.100 0.051 0.000 1.272 143 Y CB 0.849 39.339 38.460 0.050 0.000 1.255 143 Y HN 0.328 nan 8.280 nan 0.000 0.500 144 P HA 0.110 nan 4.420 nan 0.000 0.280 144 P C 0.225 177.600 177.300 0.125 0.000 1.272 144 P CA -0.433 62.726 63.100 0.100 0.000 0.819 144 P CB 0.906 32.643 31.700 0.062 0.000 1.122 145 M N 0.365 120.021 119.600 0.093 0.000 2.144 145 M HA -0.167 4.469 4.480 0.259 0.000 0.260 145 M C 1.532 177.887 176.300 0.092 0.000 1.067 145 M CA 1.914 57.267 55.300 0.090 0.000 1.095 145 M CB -1.720 30.915 32.600 0.058 0.000 1.365 145 M HN 0.494 nan 8.290 nan 0.000 0.406 146 E N -0.164 120.086 120.200 0.083 0.000 2.479 146 E HA 0.145 4.650 4.350 0.259 0.000 0.193 146 E C -0.118 176.535 176.600 0.089 0.000 1.049 146 E CA 0.060 56.503 56.400 0.072 0.000 0.870 146 E CB 0.060 29.791 29.700 0.052 0.000 0.944 146 E HN 0.341 nan 8.360 nan 0.000 0.492 147 L N 0.722 122.021 121.223 0.127 0.000 2.439 147 L HA 0.612 5.108 4.340 0.259 0.000 0.270 147 L C -0.323 176.664 176.870 0.195 0.000 0.972 147 L CA -0.461 54.472 54.840 0.155 0.000 0.836 147 L CB 2.042 44.206 42.059 0.175 0.000 1.255 147 L HN 0.013 nan 8.230 nan 0.000 0.404 148 G N 3.640 112.519 108.800 0.131 0.000 2.476 148 G HA2 0.458 4.573 3.960 0.259 0.000 0.269 148 G HA3 0.458 4.573 3.960 0.259 0.000 0.269 148 G C -0.255 174.628 174.900 -0.027 0.000 1.195 148 G CA -0.624 44.517 45.100 0.068 0.000 0.843 148 G HN 0.716 nan 8.290 nan 0.000 0.545 149 R N -0.679 119.683 120.500 -0.229 0.000 2.707 149 R HA 0.243 4.739 4.340 0.259 0.000 0.270 149 R C -0.344 175.764 176.300 -0.320 0.000 1.083 149 R CA -0.641 55.130 56.100 -0.549 0.000 1.182 149 R CB 0.619 30.511 30.300 -0.680 0.000 1.084 149 R HN 0.323 nan 8.270 nan 0.000 0.528 150 L N 2.673 123.721 121.223 -0.292 0.000 2.288 150 L HA 0.121 4.617 4.340 0.259 0.000 0.283 150 L C 0.515 177.218 176.870 -0.278 0.000 1.072 150 L CA 0.189 54.915 54.840 -0.190 0.000 0.862 150 L CB 1.327 43.344 42.059 -0.071 0.000 1.245 150 L HN 0.530 nan 8.230 nan 0.000 0.432 151 V N 3.267 122.955 119.914 -0.377 0.000 2.490 151 V HA -0.183 4.092 4.120 0.259 0.000 0.250 151 V C 1.671 177.558 176.094 -0.345 0.000 1.061 151 V CA 1.667 63.654 62.300 -0.521 0.000 1.064 151 V CB -0.644 30.704 31.823 -0.792 0.000 0.670 151 V HN 0.740 nan 8.190 nan 0.000 0.461 152 D N 0.087 120.330 120.400 -0.262 0.000 2.182 152 D HA -0.200 4.595 4.640 0.259 0.000 0.201 152 D C 2.170 178.355 176.300 -0.192 0.000 0.986 152 D CA 1.464 55.325 54.000 -0.231 0.000 0.847 152 D CB -0.027 40.709 40.800 -0.106 0.000 0.942 152 D HN 0.512 nan 8.370 nan 0.000 0.467 153 E N 0.982 121.105 120.200 -0.129 0.000 2.204 153 E HA -0.110 4.395 4.350 0.259 0.000 0.195 153 E C 2.064 178.610 176.600 -0.090 0.000 0.990 153 E CA 0.602 56.961 56.400 -0.069 0.000 0.821 153 E CB -0.304 29.384 29.700 -0.021 0.000 0.750 153 E HN 0.333 nan 8.360 nan 0.000 0.477 154 I N -0.167 120.323 120.570 -0.133 0.000 2.286 154 I HA -0.213 4.113 4.170 0.259 0.000 0.245 154 I C 2.205 178.237 176.117 -0.141 0.000 1.104 154 I CA 0.591 61.849 61.300 -0.070 0.000 1.397 154 I CB -0.221 37.784 38.000 0.009 0.000 1.072 154 I HN 0.126 nan 8.210 nan 0.000 0.417 155 L N 0.373 121.354 121.223 -0.403 0.000 2.013 155 L HA -0.260 4.235 4.340 0.259 0.000 0.212 155 L C 2.801 179.343 176.870 -0.546 0.000 1.073 155 L CA 1.516 55.864 54.840 -0.821 0.000 0.753 155 L CB -0.641 40.458 42.059 -1.600 0.000 0.890 155 L HN 0.218 nan 8.230 nan 0.000 0.432 156 R N 0.421 120.752 120.500 -0.281 0.000 2.091 156 R HA -0.183 4.312 4.340 0.259 0.000 0.238 156 R C 2.303 178.645 176.300 0.071 0.000 1.136 156 R CA 1.580 57.740 56.100 0.100 0.000 0.959 156 R CB -0.263 30.131 30.300 0.155 0.000 0.856 156 R HN 0.324 nan 8.270 nan 0.000 0.437 157 I N -0.015 120.557 120.570 0.003 0.000 2.179 157 I HA -0.268 4.057 4.170 0.259 0.000 0.242 157 I C 2.234 178.346 176.117 -0.007 0.000 1.088 157 I CA 1.067 62.380 61.300 0.022 0.000 1.357 157 I CB -0.118 37.899 38.000 0.029 0.000 1.051 157 I HN 0.015 nan 8.210 nan 0.000 0.409 158 V N 0.859 120.737 119.914 -0.060 0.000 2.295 158 V HA -0.293 3.982 4.120 0.259 0.000 0.246 158 V C 2.478 178.402 176.094 -0.283 0.000 1.049 158 V CA 2.020 64.210 62.300 -0.183 0.000 1.024 158 V CB -0.742 30.963 31.823 -0.197 0.000 0.648 158 V HN 0.365 nan 8.190 nan 0.000 0.447 159 K N 1.393 121.706 120.400 -0.146 0.000 2.009 159 K HA -0.147 4.329 4.320 0.259 0.000 0.210 159 K C 2.068 178.632 176.600 -0.061 0.000 1.049 159 K CA 2.013 58.269 56.287 -0.051 0.000 0.929 159 K CB -0.820 31.811 32.500 0.217 0.000 0.714 159 K HN 0.369 nan 8.250 nan 0.000 0.440 160 A N 0.533 123.341 122.820 -0.019 0.000 1.933 160 A HA -0.070 4.406 4.320 0.259 0.000 0.218 160 A C 2.269 179.754 177.584 -0.165 0.000 1.175 160 A CA 1.563 53.506 52.037 -0.157 0.000 0.628 160 A CB -0.662 18.290 19.000 -0.081 0.000 0.814 160 A HN 0.339 nan 8.150 nan 0.000 0.444 161 L N -0.867 120.309 121.223 -0.078 0.000 2.056 161 L HA -0.190 4.306 4.340 0.259 0.000 0.207 161 L C 2.598 179.471 176.870 0.005 0.000 1.078 161 L CA 1.626 56.476 54.840 0.017 0.000 0.749 161 L CB -0.377 41.801 42.059 0.198 0.000 0.901 161 L HN 0.355 nan 8.230 nan 0.000 0.433 162 K N -0.064 120.239 120.400 -0.163 0.000 2.026 162 K HA -0.156 4.319 4.320 0.259 0.000 0.208 162 K C 2.125 178.676 176.600 -0.081 0.000 1.048 162 K CA 1.128 57.321 56.287 -0.156 0.000 0.929 162 K CB -0.159 32.123 32.500 -0.363 0.000 0.713 162 K HN 0.217 nan 8.250 nan 0.000 0.439 163 L N 0.191 121.341 121.223 -0.121 0.000 2.017 163 L HA -0.168 4.327 4.340 0.259 0.000 0.208 163 L C 2.474 179.271 176.870 -0.122 0.000 1.073 163 L CA 1.625 56.391 54.840 -0.122 0.000 0.745 163 L CB -0.834 41.105 42.059 -0.200 0.000 0.894 163 L HN 0.406 nan 8.230 nan 0.000 0.432 164 G N -0.704 108.005 108.800 -0.152 0.000 2.421 164 G HA2 -0.279 3.837 3.960 0.259 0.000 0.216 164 G HA3 -0.279 3.837 3.960 0.259 0.000 0.216 164 G C 1.088 175.965 174.900 -0.038 0.000 1.171 164 G CA 0.827 45.857 45.100 -0.117 0.000 0.775 164 G HN 0.303 nan 8.290 nan 0.000 0.543 165 D N 0.902 121.306 120.400 0.008 0.000 2.103 165 D HA -0.163 4.633 4.640 0.259 0.000 0.190 165 D C 3.040 179.362 176.300 0.036 0.000 0.997 165 D CA 1.966 55.997 54.000 0.051 0.000 0.833 165 D CB -0.535 40.344 40.800 0.131 0.000 0.961 165 D HN 0.438 nan 8.370 nan 0.000 0.447 166 S N -0.377 115.338 115.700 0.025 0.000 2.402 166 S HA -0.095 4.531 4.470 0.259 0.000 0.229 166 S C 1.664 176.273 174.600 0.016 0.000 1.021 166 S CA 0.571 58.786 58.200 0.024 0.000 0.974 166 S CB -0.147 63.063 63.200 0.017 0.000 0.800 166 S HN 0.080 nan 8.310 nan 0.000 0.484 167 L N 1.016 122.239 121.223 0.000 0.000 2.607 167 L HA 0.403 4.898 4.340 0.259 0.000 0.228 167 L C 0.517 177.393 176.870 0.011 0.000 1.123 167 L CA 0.390 55.234 54.840 0.006 0.000 0.890 167 L CB -1.191 40.865 42.059 -0.005 0.000 1.103 167 L HN 0.316 nan 8.230 nan 0.000 0.468 168 K N 0.644 121.047 120.400 0.005 0.000 3.244 168 K HA -0.192 4.284 4.320 0.259 0.000 0.270 168 K C -0.268 176.325 176.600 -0.011 0.000 1.016 168 K CA 0.340 56.631 56.287 0.006 0.000 0.754 168 K CB -1.032 31.482 32.500 0.023 0.000 1.326 168 K HN 0.160 nan 8.250 nan 0.000 0.465 169 R N -0.438 120.041 120.500 -0.036 0.000 2.744 169 R HA 0.644 5.139 4.340 0.259 0.000 0.279 169 R C -0.346 175.900 176.300 -0.089 0.000 0.977 169 R CA -0.500 55.564 56.100 -0.060 0.000 0.906 169 R CB 1.910 32.169 30.300 -0.069 0.000 1.197 169 R HN 0.250 nan 8.270 nan 0.000 0.463 170 A N 1.435 124.201 122.820 -0.089 0.000 2.279 170 A HA 0.654 5.130 4.320 0.259 0.000 0.303 170 A C -0.454 177.037 177.584 -0.156 0.000 1.108 170 A CA -0.524 51.450 52.037 -0.107 0.000 0.830 170 A CB 1.000 19.949 19.000 -0.085 0.000 1.106 170 A HN 0.327 nan 8.150 nan 0.000 0.493 171 V N 3.368 123.177 119.914 -0.176 0.000 2.448 171 V HA 0.427 4.703 4.120 0.259 0.000 0.295 171 V C -1.961 174.072 176.094 -0.103 0.000 1.025 171 V CA -1.168 60.981 62.300 -0.251 0.000 0.859 171 V CB 1.366 32.983 31.823 -0.344 0.000 0.988 171 V HN 0.946 nan 8.190 nan 0.000 0.431 172 P HA 0.328 nan 4.420 nan 0.000 0.274 172 P C -0.247 177.096 177.300 0.071 0.000 1.246 172 P CA -0.252 62.857 63.100 0.015 0.000 0.795 172 P CB 0.854 32.579 31.700 0.042 0.000 1.006 173 A N 1.257 124.101 122.820 0.040 0.000 2.555 173 A HA 0.027 4.502 4.320 0.259 0.000 0.233 173 A C 0.803 178.436 177.584 0.082 0.000 1.060 173 A CA 0.613 52.680 52.037 0.050 0.000 0.759 173 A CB -0.889 18.126 19.000 0.026 0.000 0.995 173 A HN 0.758 nan 8.150 nan 0.000 0.506 174 D N -1.226 119.225 120.400 0.085 0.000 3.039 174 D HA -0.193 4.603 4.640 0.259 0.000 0.222 174 D C -0.212 176.137 176.300 0.082 0.000 1.179 174 D CA 1.595 55.635 54.000 0.065 0.000 0.880 174 D CB -1.846 38.966 40.800 0.019 0.000 1.115 174 D HN 0.775 nan 8.370 nan 0.000 0.416 175 W N 2.789 124.071 121.300 -0.029 0.000 2.193 175 W HA 0.205 5.014 4.660 0.248 0.000 0.338 175 W C -1.547 174.957 176.519 -0.026 0.000 1.310 175 W CA -0.960 56.366 57.345 -0.032 0.000 1.243 175 W CB 0.570 30.014 29.460 -0.028 0.000 1.165 175 W HN -0.133 nan 8.180 nan 0.000 0.566 176 P HA 0.063 nan 4.420 nan 0.000 0.253 176 P C -0.522 176.428 177.300 -0.584 0.000 1.459 176 P CA 0.453 62.700 63.100 -1.423 0.000 0.908 176 P CB 0.245 30.934 31.700 -1.684 0.000 1.470 177 N N 0.685 119.198 118.700 -0.312 0.000 2.535 177 N HA 0.048 4.944 4.740 0.259 0.000 0.294 177 N C -0.022 175.424 175.510 -0.105 0.000 1.408 177 N CA -0.169 52.770 53.050 -0.186 0.000 0.927 177 N CB -0.182 38.216 38.487 -0.148 0.000 1.276 177 N HN 0.228 nan 8.380 nan 0.000 0.505 178 N N 1.165 119.817 118.700 -0.080 0.000 2.483 178 N HA -0.028 4.868 4.740 0.259 0.000 0.264 178 N C 0.483 175.951 175.510 -0.070 0.000 1.197 178 N CA 0.340 53.367 53.050 -0.037 0.000 0.927 178 N CB 1.021 39.506 38.487 -0.003 0.000 1.065 178 N HN 0.182 nan 8.380 nan 0.000 0.461 179 E N 2.956 123.126 120.200 -0.050 0.000 2.409 179 E HA -0.100 4.405 4.350 0.259 0.000 0.198 179 E C 1.122 177.679 176.600 -0.071 0.000 1.024 179 E CA 0.888 57.256 56.400 -0.053 0.000 0.861 179 E CB 0.261 29.942 29.700 -0.032 0.000 0.788 179 E HN 0.683 nan 8.360 nan 0.000 0.521 180 I N 0.042 120.555 120.570 -0.096 0.000 2.729 180 I HA 0.002 4.328 4.170 0.259 0.000 0.256 180 I C 2.023 177.957 176.117 -0.305 0.000 1.115 180 I CA 0.586 61.794 61.300 -0.152 0.000 1.446 180 I CB 0.210 38.145 38.000 -0.108 0.000 1.176 180 I HN 0.089 nan 8.210 nan 0.000 0.446 181 I N -2.154 118.171 120.570 -0.408 0.000 4.147 181 I HA 0.552 4.878 4.170 0.259 0.000 0.329 181 I C 1.191 177.043 176.117 -0.442 0.000 1.424 181 I CA 0.058 60.867 61.300 -0.818 0.000 1.127 181 I CB 0.214 37.295 38.000 -1.532 0.000 1.128 181 I HN 0.251 nan 8.210 nan 0.000 0.417 182 G N 3.926 112.598 108.800 -0.212 0.000 2.620 182 G HA2 -0.401 3.714 3.960 0.259 0.000 0.315 182 G HA3 -0.401 3.714 3.960 0.259 0.000 0.315 182 G C 0.664 175.507 174.900 -0.095 0.000 1.179 182 G CA 0.921 45.946 45.100 -0.125 0.000 0.971 182 G HN 0.775 nan 8.290 nan 0.000 0.544 183 E N 1.721 121.893 120.200 -0.046 0.000 2.444 183 E HA 0.423 4.929 4.350 0.259 0.000 0.191 183 E C 1.230 178.066 176.600 0.393 0.000 1.041 183 E CA 0.226 56.640 56.400 0.024 0.000 0.883 183 E CB 0.008 29.653 29.700 -0.092 0.000 1.024 183 E HN 0.890 nan 8.360 nan 0.000 0.470 184 G N 1.528 110.483 108.800 0.258 0.000 2.559 184 G HA2 0.287 4.402 3.960 0.259 0.000 0.235 184 G HA3 0.287 4.402 3.960 0.259 0.000 0.235 184 G C -0.398 174.698 174.900 0.327 0.000 1.266 184 G CA -0.255 45.070 45.100 0.376 0.000 0.847 184 G HN 0.147 nan 8.290 nan 0.000 0.583 185 L N 0.803 122.209 121.223 0.305 0.000 2.342 185 L HA 0.496 4.992 4.340 0.259 0.000 0.271 185 L C -0.032 176.931 176.870 0.154 0.000 1.008 185 L CA -0.902 53.998 54.840 0.100 0.000 0.818 185 L CB 2.194 44.248 42.059 -0.010 0.000 1.296 185 L HN 0.343 nan 8.230 nan 0.000 0.427 186 I N 1.751 122.349 120.570 0.046 0.000 2.385 186 I HA 0.216 4.542 4.170 0.259 0.000 0.294 186 I C -0.233 175.870 176.117 -0.024 0.000 0.988 186 I CA -0.731 60.602 61.300 0.056 0.000 1.265 186 I CB 1.916 39.895 38.000 -0.035 0.000 1.388 186 I HN 0.185 nan 8.210 nan 0.000 0.480 187 V N 8.096 127.966 119.914 -0.073 0.000 2.455 187 V HA 0.151 4.427 4.120 0.259 0.000 0.273 187 V C -2.069 173.973 176.094 -0.087 0.000 1.045 187 V CA -1.540 60.653 62.300 -0.179 0.000 0.976 187 V CB 0.248 31.767 31.823 -0.508 0.000 0.993 187 V HN 0.600 nan 8.190 nan 0.000 0.475 188 P HA 0.108 nan 4.420 nan 0.000 0.262 188 P C -2.258 175.060 177.300 0.030 0.000 1.182 188 P CA -0.607 62.486 63.100 -0.013 0.000 0.761 188 P CB -0.176 31.523 31.700 -0.003 0.000 0.795 189 P HA 0.149 nan 4.420 nan 0.000 0.269 189 P C -2.508 174.912 177.300 0.200 0.000 1.215 189 P CA -1.220 61.975 63.100 0.158 0.000 0.780 189 P CB -0.661 31.148 31.700 0.181 0.000 0.898 190 P HA 0.055 nan 4.420 nan 0.000 0.269 190 P C 0.779 178.236 177.300 0.262 0.000 1.209 190 P CA 0.337 63.593 63.100 0.260 0.000 0.776 190 P CB 0.087 31.974 31.700 0.312 0.000 0.876 191 T N -3.134 111.508 114.554 0.147 0.000 3.040 191 T HA 0.187 4.692 4.350 0.259 0.000 0.266 191 T C 0.456 175.189 174.700 0.055 0.000 1.005 191 T CA -0.051 62.120 62.100 0.117 0.000 0.906 191 T CB -0.421 68.496 68.868 0.081 0.000 1.082 191 T HN 0.512 nan 8.240 nan 0.000 0.531 192 T N -1.454 113.111 114.554 0.018 0.000 2.916 192 T HA 0.521 5.027 4.350 0.259 0.000 0.292 192 T C 0.585 175.218 174.700 -0.112 0.000 1.055 192 T CA -0.759 61.319 62.100 -0.036 0.000 1.009 192 T CB 2.547 71.404 68.868 -0.019 0.000 1.118 192 T HN -0.009 nan 8.240 nan 0.000 0.497 193 E N 0.498 120.609 120.200 -0.149 0.000 2.077 193 E HA -0.160 4.345 4.350 0.259 0.000 0.193 193 E C 1.168 177.669 176.600 -0.166 0.000 0.989 193 E CA 1.454 57.718 56.400 -0.226 0.000 0.800 193 E CB -0.021 29.576 29.700 -0.172 0.000 0.746 193 E HN 0.658 nan 8.360 nan 0.000 0.452 194 D N 0.354 120.698 120.400 -0.093 0.000 2.117 194 D HA -0.185 4.611 4.640 0.259 0.000 0.197 194 D C 1.865 178.143 176.300 -0.037 0.000 0.987 194 D CA 0.921 54.886 54.000 -0.057 0.000 0.829 194 D CB -0.256 40.525 40.800 -0.033 0.000 0.961 194 D HN 0.152 nan 8.370 nan 0.000 0.460 195 Q N 0.147 119.933 119.800 -0.022 0.000 2.050 195 Q HA -0.165 4.331 4.340 0.259 0.000 0.202 195 Q C 2.064 178.083 176.000 0.033 0.000 0.980 195 Q CA 1.575 57.391 55.803 0.021 0.000 0.840 195 Q CB -0.081 28.683 28.738 0.043 0.000 0.898 195 Q HN 0.218 nan 8.270 nan 0.000 0.424 196 A N 1.229 124.029 122.820 -0.034 0.000 1.873 196 A HA -0.275 4.201 4.320 0.259 0.000 0.218 196 A C 2.095 179.673 177.584 -0.010 0.000 1.193 196 A CA 1.862 53.875 52.037 -0.040 0.000 0.629 196 A CB -0.754 17.924 19.000 -0.536 0.000 0.826 196 A HN 0.444 nan 8.150 nan 0.000 0.447 197 R N -0.478 119.973 120.500 -0.082 0.000 2.083 197 R HA -0.116 4.380 4.340 0.259 0.000 0.237 197 R C 2.281 178.591 176.300 0.016 0.000 1.137 197 R CA 1.727 57.805 56.100 -0.036 0.000 0.951 197 R CB -0.484 29.782 30.300 -0.058 0.000 0.851 197 R HN 0.437 nan 8.270 nan 0.000 0.434 198 A N 0.603 123.435 122.820 0.020 0.000 1.972 198 A HA -0.174 4.302 4.320 0.259 0.000 0.219 198 A C 2.166 179.789 177.584 0.065 0.000 1.169 198 A CA 1.521 53.579 52.037 0.035 0.000 0.635 198 A CB -0.518 18.500 19.000 0.031 0.000 0.810 198 A HN 0.437 nan 8.150 nan 0.000 0.446 199 R N -1.375 119.189 120.500 0.107 0.000 2.090 199 R HA -0.036 4.460 4.340 0.259 0.000 0.228 199 R C 1.879 178.270 176.300 0.152 0.000 1.110 199 R CA 1.376 57.575 56.100 0.166 0.000 0.973 199 R CB -0.242 30.198 30.300 0.233 0.000 0.869 199 R HN 0.333 nan 8.270 nan 0.000 0.440 200 M N 0.779 120.463 119.600 0.140 0.000 2.279 200 M HA -0.131 4.505 4.480 0.259 0.000 0.264 200 M C 1.357 177.696 176.300 0.066 0.000 1.062 200 M CA 1.657 57.028 55.300 0.118 0.000 1.099 200 M CB -0.462 32.211 32.600 0.123 0.000 1.394 200 M HN 0.253 nan 8.290 nan 0.000 0.426 201 E N -0.828 119.400 120.200 0.047 0.000 2.364 201 E HA -0.018 4.487 4.350 0.259 0.000 0.196 201 E C 1.911 178.513 176.600 0.002 0.000 0.990 201 E CA 0.715 57.127 56.400 0.020 0.000 0.886 201 E CB 0.171 29.880 29.700 0.014 0.000 0.866 201 E HN 0.521 nan 8.360 nan 0.000 0.493 202 S N 0.259 115.961 115.700 0.003 0.000 2.419 202 S HA -0.087 4.538 4.470 0.259 0.000 0.233 202 S C 1.899 176.456 174.600 -0.072 0.000 1.016 202 S CA 0.808 58.987 58.200 -0.035 0.000 0.974 202 S CB -0.558 62.617 63.200 -0.041 0.000 0.786 202 S HN 0.331 nan 8.310 nan 0.000 0.492 203 G N 1.156 109.921 108.800 -0.057 0.000 2.296 203 G HA2 -0.369 3.746 3.960 0.259 0.000 0.282 203 G HA3 -0.369 3.746 3.960 0.259 0.000 0.282 203 G C 0.513 175.314 174.900 -0.165 0.000 1.014 203 G CA 0.742 45.793 45.100 -0.083 0.000 0.812 203 G HN 0.634 nan 8.290 nan 0.000 0.508 204 Q N -1.697 117.935 119.800 -0.281 0.000 2.311 204 Q HA 0.156 4.652 4.340 0.259 0.000 0.203 204 Q C 0.246 175.813 176.000 -0.721 0.000 0.954 204 Q CA 0.693 56.153 55.803 -0.571 0.000 0.885 204 Q CB 0.159 28.364 28.738 -0.888 0.000 0.963 204 Q HN 0.739 nan 8.270 nan 0.000 0.471 205 Y N -1.124 119.120 120.300 -0.092 0.000 2.605 205 Y HA 0.425 5.132 4.550 0.261 0.000 0.343 205 Y C -0.332 175.416 175.900 -0.254 0.000 1.036 205 Y CA -1.399 56.607 58.100 -0.158 0.000 1.065 205 Y CB 1.167 39.573 38.460 -0.090 0.000 1.288 205 Y HN -0.245 nan 8.280 nan 0.000 0.481 206 R N 0.545 120.865 120.500 -0.300 0.000 2.594 206 R HA 0.421 4.917 4.340 0.259 0.000 0.272 206 R C -1.172 174.922 176.300 -0.343 0.000 1.074 206 R CA 0.016 55.794 56.100 -0.538 0.000 1.105 206 R CB 0.646 30.201 30.300 -1.241 0.000 1.008 206 R HN 0.658 nan 8.270 nan 0.000 0.472 207 C N 4.633 123.822 119.300 -0.184 0.000 2.516 207 C HA 0.353 4.968 4.460 0.259 0.000 0.338 207 C C 0.750 175.663 174.990 -0.128 0.000 1.132 207 C CA -0.626 58.343 59.018 -0.081 0.000 1.310 207 C CB 0.142 27.861 27.740 -0.036 0.000 1.898 207 C HN 0.979 nan 8.230 nan 0.000 0.452 208 L N 2.434 123.511 121.223 -0.243 0.000 2.316 208 L HA 0.383 4.879 4.340 0.259 0.000 0.207 208 L C 0.559 177.207 176.870 -0.369 0.000 1.070 208 L CA 0.898 55.517 54.840 -0.368 0.000 0.820 208 L CB 0.075 41.711 42.059 -0.706 0.000 0.992 208 L HN 0.707 nan 8.230 nan 0.000 0.466 209 D N -2.507 117.598 120.400 -0.492 0.000 2.665 209 D HA 0.051 4.846 4.640 0.259 0.000 0.287 209 D C 0.147 176.195 176.300 -0.419 0.000 1.266 209 D CA -0.603 53.096 54.000 -0.502 0.000 0.830 209 D CB 0.572 40.839 40.800 -0.889 0.000 1.356 209 D HN 0.065 nan 8.370 nan 0.000 0.437 210 W N 1.070 122.315 121.300 -0.091 0.000 2.387 210 W HA -0.049 4.768 4.660 0.261 0.000 0.272 210 W C 0.991 177.574 176.519 0.107 0.000 1.224 210 W CA 0.519 57.892 57.345 0.045 0.000 1.210 210 W CB -0.807 28.729 29.460 0.127 0.000 1.125 210 W HN 0.524 nan 8.180 nan 0.000 0.572 211 W N -1.721 119.263 121.300 -0.526 0.000 3.278 211 W HA 0.364 5.178 4.660 0.257 0.000 0.308 211 W C -0.362 176.086 176.519 -0.118 0.000 1.253 211 W CA -0.798 56.261 57.345 -0.476 0.000 1.759 211 W CB -1.398 27.399 29.460 -1.105 0.000 1.093 211 W HN -0.156 nan 8.180 nan 0.000 0.648 212 F N 2.393 121.995 119.950 -0.580 0.000 2.691 212 F HA 0.463 5.147 4.527 0.262 0.000 0.371 212 F C -0.912 174.775 175.800 -0.187 0.000 1.159 212 F CA -0.403 57.336 58.000 -0.435 0.000 1.174 212 F CB 0.296 38.751 39.000 -0.908 0.000 1.419 212 F HN -0.330 nan 8.300 nan 0.000 0.514 213 C N 4.494 123.956 119.300 0.269 0.000 2.529 213 C HA 0.659 5.275 4.460 0.259 0.000 0.329 213 C C -0.863 174.290 174.990 0.272 0.000 1.194 213 C CA -0.513 58.613 59.018 0.180 0.000 1.779 213 C CB 1.363 29.094 27.740 -0.016 0.000 2.322 213 C HN 0.894 nan 8.230 nan 0.000 0.500 214 W N 1.887 123.201 121.300 0.023 0.000 3.066 214 W HA 0.661 5.479 4.660 0.264 0.000 0.330 214 W C -1.720 174.859 176.519 0.099 0.000 1.253 214 W CA -0.745 56.624 57.345 0.041 0.000 1.187 214 W CB 0.825 30.361 29.460 0.126 0.000 1.434 214 W HN 0.727 nan 8.180 nan 0.000 0.572 215 D N -0.481 120.104 120.400 0.309 0.000 2.921 215 D HA 0.444 5.240 4.640 0.259 0.000 0.329 215 D C -0.737 175.751 176.300 0.312 0.000 1.293 215 D CA -0.414 53.668 54.000 0.136 0.000 0.964 215 D CB 1.152 42.051 40.800 0.164 0.000 1.435 215 D HN 0.296 nan 8.370 nan 0.000 0.548 216 T N -2.292 112.383 114.554 0.202 0.000 3.401 216 T HA 0.456 4.961 4.350 0.259 0.000 0.341 216 T C -1.961 172.835 174.700 0.159 0.000 1.674 216 T CA -0.932 61.308 62.100 0.234 0.000 1.600 216 T CB 0.796 69.801 68.868 0.227 0.000 0.974 216 T HN 0.297 nan 8.240 nan 0.000 0.672 217 P HA 0.337 nan 4.420 nan 0.000 0.251 217 P C 0.533 177.893 177.300 0.099 0.000 1.223 217 P CA -0.144 63.018 63.100 0.104 0.000 0.796 217 P CB 0.077 31.834 31.700 0.094 0.000 1.068 218 A N 1.142 124.045 122.820 0.138 0.000 2.425 218 A HA 0.435 4.910 4.320 0.259 0.000 0.249 218 A C 0.786 178.442 177.584 0.119 0.000 1.084 218 A CA -0.169 51.957 52.037 0.148 0.000 0.781 218 A CB -0.005 19.162 19.000 0.279 0.000 1.019 218 A HN 0.321 nan 8.150 nan 0.000 0.490 219 S N 1.791 117.544 115.700 0.088 0.000 2.593 219 S HA 0.206 4.831 4.470 0.259 0.000 0.269 219 S C 1.176 175.806 174.600 0.049 0.000 1.334 219 S CA 0.087 58.320 58.200 0.056 0.000 1.015 219 S CB 0.797 64.019 63.200 0.036 0.000 0.912 219 S HN 0.854 nan 8.310 nan 0.000 0.541 220 R N 0.770 121.283 120.500 0.023 0.000 2.117 220 R HA -0.167 4.329 4.340 0.259 0.000 0.243 220 R C 0.904 177.190 176.300 -0.024 0.000 1.143 220 R CA 2.132 58.230 56.100 -0.004 0.000 0.968 220 R CB -0.574 29.720 30.300 -0.012 0.000 0.863 220 R HN 0.767 nan 8.270 nan 0.000 0.444 221 D N 0.526 120.916 120.400 -0.017 0.000 2.117 221 D HA -0.140 4.656 4.640 0.259 0.000 0.198 221 D C 1.417 177.693 176.300 -0.039 0.000 0.982 221 D CA 1.237 55.216 54.000 -0.034 0.000 0.828 221 D CB -0.334 40.452 40.800 -0.023 0.000 0.967 221 D HN 0.288 nan 8.370 nan 0.000 0.464 222 D N 0.116 120.521 120.400 0.008 0.000 2.097 222 D HA -0.093 4.703 4.640 0.259 0.000 0.195 222 D C 2.337 178.673 176.300 0.060 0.000 0.989 222 D CA 0.480 54.515 54.000 0.057 0.000 0.827 222 D CB -0.220 40.653 40.800 0.122 0.000 0.966 222 D HN 0.066 nan 8.370 nan 0.000 0.456 223 V N 1.666 121.596 119.914 0.027 0.000 2.261 223 V HA -0.230 4.046 4.120 0.259 0.000 0.246 223 V C 2.319 178.259 176.094 -0.256 0.000 1.047 223 V CA 1.732 63.943 62.300 -0.149 0.000 1.015 223 V CB -0.523 31.227 31.823 -0.122 0.000 0.642 223 V HN 0.209 nan 8.190 nan 0.000 0.446 224 E N -0.191 119.900 120.200 -0.183 0.000 2.153 224 E HA -0.269 4.236 4.350 0.259 0.000 0.194 224 E C 2.224 178.660 176.600 -0.273 0.000 0.988 224 E CA 1.270 57.548 56.400 -0.204 0.000 0.811 224 E CB -0.122 29.493 29.700 -0.141 0.000 0.746 224 E HN 0.745 nan 8.360 nan 0.000 0.466 225 E N 1.009 121.040 120.200 -0.281 0.000 2.077 225 E HA -0.186 4.320 4.350 0.259 0.000 0.193 225 E C 2.050 178.153 176.600 -0.827 0.000 0.989 225 E CA 1.032 57.170 56.400 -0.436 0.000 0.800 225 E CB -0.035 29.495 29.700 -0.283 0.000 0.746 225 E HN 0.199 nan 8.360 nan 0.000 0.452 226 A N 1.321 123.805 122.820 -0.560 0.000 1.898 226 A HA -0.138 4.338 4.320 0.259 0.000 0.216 226 A C 2.226 179.541 177.584 -0.447 0.000 1.181 226 A CA 1.404 53.142 52.037 -0.500 0.000 0.620 226 A CB -0.501 18.416 19.000 -0.139 0.000 0.819 226 A HN 0.226 nan 8.150 nan 0.000 0.442 227 R N -0.410 119.844 120.500 -0.411 0.000 2.148 227 R HA -0.091 4.404 4.340 0.259 0.000 0.227 227 R C 2.351 178.504 176.300 -0.245 0.000 1.103 227 R CA 1.329 57.250 56.100 -0.299 0.000 0.983 227 R CB -0.250 29.881 30.300 -0.281 0.000 0.874 227 R HN 0.556 nan 8.270 nan 0.000 0.451 228 R N -0.405 119.899 120.500 -0.326 0.000 2.120 228 R HA -0.175 4.321 4.340 0.259 0.000 0.234 228 R C 1.591 177.817 176.300 -0.124 0.000 1.123 228 R CA 1.692 57.649 56.100 -0.238 0.000 0.975 228 R CB -0.337 29.803 30.300 -0.267 0.000 0.866 228 R HN 0.399 nan 8.270 nan 0.000 0.446 229 Y N 0.492 120.726 120.300 -0.110 0.000 2.145 229 Y HA -0.240 4.468 4.550 0.264 0.000 0.286 229 Y C 2.308 178.149 175.900 -0.099 0.000 1.145 229 Y CA 0.823 58.853 58.100 -0.117 0.000 1.148 229 Y CB -0.118 38.266 38.460 -0.127 0.000 0.981 229 Y HN 0.054 nan 8.280 nan 0.000 0.507 230 L N -0.287 120.973 121.223 0.061 0.000 2.109 230 L HA -0.161 4.334 4.340 0.259 0.000 0.207 230 L C 2.611 179.468 176.870 -0.020 0.000 1.086 230 L CA 1.009 55.853 54.840 0.006 0.000 0.760 230 L CB -0.474 41.570 42.059 -0.024 0.000 0.910 230 L HN 0.164 nan 8.230 nan 0.000 0.437 231 R N 0.781 121.256 120.500 -0.043 0.000 2.083 231 R HA -0.229 4.266 4.340 0.259 0.000 0.237 231 R C 2.504 178.788 176.300 -0.027 0.000 1.137 231 R CA 1.817 57.890 56.100 -0.045 0.000 0.951 231 R CB -0.222 30.039 30.300 -0.065 0.000 0.851 231 R HN 0.181 nan 8.270 nan 0.000 0.434 232 R N 0.085 120.575 120.500 -0.017 0.000 2.083 232 R HA -0.157 4.339 4.340 0.259 0.000 0.237 232 R C 2.117 178.410 176.300 -0.012 0.000 1.137 232 R CA 1.782 57.877 56.100 -0.008 0.000 0.951 232 R CB -0.457 29.847 30.300 0.006 0.000 0.851 232 R HN 0.355 nan 8.270 nan 0.000 0.434 233 A N 0.439 123.251 122.820 -0.013 0.000 1.940 233 A HA -0.122 4.354 4.320 0.259 0.000 0.219 233 A C 2.257 179.831 177.584 -0.016 0.000 1.176 233 A CA 1.823 53.847 52.037 -0.022 0.000 0.631 233 A CB -0.651 18.335 19.000 -0.022 0.000 0.814 233 A HN 0.579 nan 8.150 nan 0.000 0.446 234 A N -1.016 121.795 122.820 -0.015 0.000 2.132 234 A HA 0.167 4.643 4.320 0.259 0.000 0.213 234 A C 0.983 178.560 177.584 -0.012 0.000 1.154 234 A CA 0.341 52.370 52.037 -0.014 0.000 0.753 234 A CB -0.145 18.844 19.000 -0.019 0.000 0.826 234 A HN 0.568 nan 8.150 nan 0.000 0.469 235 E N 1.004 121.197 120.200 -0.012 0.000 2.259 235 E HA 0.214 4.720 4.350 0.259 0.000 0.281 235 E C -0.163 176.436 176.600 -0.002 0.000 1.037 235 E CA -0.432 55.963 56.400 -0.008 0.000 0.854 235 E CB 0.429 30.123 29.700 -0.010 0.000 1.051 235 E HN 0.311 nan 8.360 nan 0.000 0.409 236 K N 5.493 125.894 120.400 0.002 0.000 2.447 236 K HA 0.113 4.589 4.320 0.259 0.000 0.281 236 K C -2.200 174.408 176.600 0.013 0.000 1.031 236 K CA -1.234 55.059 56.287 0.009 0.000 1.019 236 K CB 0.389 32.895 32.500 0.010 0.000 0.918 236 K HN 0.235 nan 8.250 nan 0.000 0.476 237 P HA -0.011 nan 4.420 nan 0.000 0.268 237 P C -0.340 176.975 177.300 0.025 0.000 1.204 237 P CA -0.094 63.021 63.100 0.024 0.000 0.768 237 P CB 1.279 33.002 31.700 0.038 0.000 0.842 238 A N 2.979 125.809 122.820 0.017 0.000 1.873 238 A HA -0.094 4.382 4.320 0.259 0.000 0.215 238 A C 1.008 178.602 177.584 0.017 0.000 1.186 238 A CA 1.584 53.629 52.037 0.013 0.000 0.616 238 A CB -0.430 18.574 19.000 0.006 0.000 0.823 238 A HN 0.480 nan 8.150 nan 0.000 0.442 239 K N -0.133 120.277 120.400 0.017 0.000 2.507 239 K HA 0.582 5.058 4.320 0.259 0.000 0.252 239 K C -1.307 175.309 176.600 0.028 0.000 0.943 239 K CA -0.337 55.956 56.287 0.010 0.000 0.808 239 K CB 0.784 33.279 32.500 -0.008 0.000 1.142 239 K HN 0.237 nan 8.250 nan 0.000 0.426 240 L N 6.241 127.496 121.223 0.053 0.000 2.367 240 L HA 0.235 4.731 4.340 0.259 0.000 0.275 240 L C 1.173 178.083 176.870 0.066 0.000 1.129 240 L CA -0.351 54.565 54.840 0.127 0.000 0.839 240 L CB 0.644 42.893 42.059 0.316 0.000 1.133 240 L HN 0.670 nan 8.230 nan 0.000 0.453 241 L N 2.881 124.167 121.223 0.106 0.000 2.275 241 L HA -0.230 4.266 4.340 0.259 0.000 0.215 241 L C 2.166 179.076 176.870 0.067 0.000 1.119 241 L CA 1.097 55.975 54.840 0.063 0.000 0.790 241 L CB -0.421 41.684 42.059 0.077 0.000 0.919 241 L HN 0.748 nan 8.230 nan 0.000 0.443 242 Y N 0.116 120.442 120.300 0.043 0.000 2.352 242 Y HA -0.023 4.682 4.550 0.259 0.000 0.292 242 Y C 1.290 177.211 175.900 0.035 0.000 1.136 242 Y CA -0.056 58.074 58.100 0.051 0.000 1.227 242 Y CB -0.605 37.893 38.460 0.063 0.000 0.991 242 Y HN 0.139 nan 8.280 nan 0.000 0.545 243 E N 0.000 119.605 120.200 -0.992 0.000 2.725 243 E HA 0.000 4.506 4.350 0.259 0.000 0.291 243 E CA 0.000 55.918 56.400 -0.804 0.000 0.976 243 E CB 0.000 29.387 29.700 -0.522 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440