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 3ofr_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.093 0.000 1.274 1 A CA 0.000 52.077 52.037 0.067 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 K N -2.713 117.726 120.400 0.065 0.000 11.134 2 K HA -0.264 4.056 4.320 -0.000 0.000 0.527 2 K C 1.087 177.776 176.600 0.148 0.000 0.391 2 K CA 2.514 58.861 56.287 0.101 0.000 1.928 2 K CB -1.807 30.759 32.500 0.110 0.000 0.781 2 K HN 1.061 nan 8.250 nan 0.000 1.243 3 L N 1.518 122.863 121.223 0.203 0.000 2.083 3 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 3 L C 2.488 179.430 176.870 0.119 0.000 1.083 3 L CA 2.595 57.639 54.840 0.341 0.000 0.752 3 L CB -1.522 40.869 42.059 0.554 0.000 0.899 3 L HN 0.590 nan 8.230 nan 0.000 0.433 4 H N 0.501 119.230 119.070 -0.568 0.000 2.265 4 H HA -0.187 4.369 4.556 -0.000 0.000 0.295 4 H C 1.813 176.949 175.328 -0.319 0.000 1.084 4 H CA 2.063 57.428 56.048 -1.138 0.000 1.261 4 H CB 0.019 29.096 29.762 -1.142 0.000 1.360 4 H HN 0.338 nan 8.280 nan 0.000 0.487 5 D N -0.256 120.167 120.400 0.038 0.000 2.106 5 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 5 D C 2.143 178.505 176.300 0.104 0.000 0.997 5 D CA 1.452 55.487 54.000 0.059 0.000 0.834 5 D CB -0.977 39.847 40.800 0.040 0.000 0.956 5 D HN 0.448 nan 8.370 nan 0.000 0.448 6 Y N 0.415 120.754 120.300 0.065 0.000 2.298 6 Y HA -0.328 4.222 4.550 -0.000 0.000 0.287 6 Y C 2.246 178.182 175.900 0.059 0.000 1.164 6 Y CA 1.413 59.554 58.100 0.068 0.000 1.229 6 Y CB -0.559 37.969 38.460 0.114 0.000 0.977 6 Y HN 0.092 nan 8.280 nan 0.000 0.538 7 Y N 1.508 121.788 120.300 -0.033 0.000 2.145 7 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 7 Y C 2.284 178.102 175.900 -0.136 0.000 1.145 7 Y CA 2.277 60.323 58.100 -0.089 0.000 1.148 7 Y CB -0.171 38.315 38.460 0.043 0.000 0.981 7 Y HN 0.088 nan 8.280 nan 0.000 0.507 8 K N 0.169 120.460 120.400 -0.182 0.000 2.005 8 K HA -0.072 4.247 4.320 -0.000 0.000 0.206 8 K C -0.068 176.384 176.600 -0.247 0.000 1.044 8 K CA 1.138 57.276 56.287 -0.249 0.000 0.942 8 K CB -1.166 31.297 32.500 -0.063 0.000 0.727 8 K HN 0.375 nan 8.250 nan 0.000 0.439 9 D N 3.059 123.346 120.400 -0.188 0.000 2.359 9 D HA 0.145 4.785 4.640 -0.000 0.000 0.250 9 D C -0.645 175.456 176.300 -0.332 0.000 1.264 9 D CA 0.151 54.038 54.000 -0.188 0.000 0.911 9 D CB 0.234 40.971 40.800 -0.104 0.000 1.056 9 D HN 0.165 nan 8.370 nan 0.000 0.499 10 E N 0.017 120.021 120.200 -0.327 0.000 7.683 10 E HA -0.157 4.193 4.350 -0.000 0.000 0.459 10 E C -0.077 176.187 176.600 -0.560 0.000 0.466 10 E CA 0.244 56.388 56.400 -0.427 0.000 0.834 10 E CB -0.281 29.096 29.700 -0.537 0.000 0.971 10 E HN 0.319 nan 8.360 nan 0.000 0.262 11 V N 0.767 120.444 119.914 -0.394 0.000 0.593 11 V HA -0.345 3.775 4.120 -0.000 0.000 0.092 11 V C 1.593 177.536 176.094 -0.252 0.000 1.798 11 V CA 2.133 64.232 62.300 -0.335 0.000 3.388 11 V CB -1.579 29.980 31.823 -0.439 0.000 0.675 11 V HN 0.981 nan 8.190 nan 0.000 0.697 12 V N 1.590 121.249 119.914 -0.426 0.000 2.324 12 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 12 V C 2.274 178.291 176.094 -0.127 0.000 1.060 12 V CA 3.881 66.014 62.300 -0.279 0.000 1.042 12 V CB -0.744 30.852 31.823 -0.379 0.000 0.650 12 V HN 0.922 nan 8.190 nan 0.000 0.450 13 K N 0.782 121.083 120.400 -0.166 0.000 2.000 13 K HA -0.260 4.060 4.320 -0.000 0.000 0.218 13 K C 2.272 178.825 176.600 -0.078 0.000 1.053 13 K CA 2.512 58.733 56.287 -0.110 0.000 0.946 13 K CB -0.814 31.606 32.500 -0.133 0.000 0.723 13 K HN 0.423 nan 8.250 nan 0.000 0.446 14 K N 0.295 120.638 120.400 -0.094 0.000 2.034 14 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 14 K C 2.243 178.826 176.600 -0.027 0.000 1.051 14 K CA 2.190 58.440 56.287 -0.062 0.000 0.931 14 K CB -0.553 31.916 32.500 -0.052 0.000 0.715 14 K HN 0.309 nan 8.250 nan 0.000 0.446 15 L N 0.310 121.561 121.223 0.046 0.000 2.156 15 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 15 L C 2.588 179.570 176.870 0.186 0.000 1.095 15 L CA 0.552 55.508 54.840 0.194 0.000 0.770 15 L CB -0.283 41.983 42.059 0.344 0.000 0.914 15 L HN 0.138 nan 8.230 nan 0.000 0.439 16 M N -0.367 119.315 119.600 0.137 0.000 2.108 16 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 16 M C 2.590 178.863 176.300 -0.046 0.000 1.066 16 M CA 2.459 57.823 55.300 0.107 0.000 1.107 16 M CB -1.235 31.416 32.600 0.085 0.000 1.356 16 M HN 0.482 nan 8.290 nan 0.000 0.406 17 T N -2.213 112.298 114.554 -0.072 0.000 2.896 17 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 17 T C 1.665 176.242 174.700 -0.205 0.000 1.050 17 T CA 0.911 62.943 62.100 -0.114 0.000 1.140 17 T CB -0.174 68.639 68.868 -0.092 0.000 0.877 17 T HN 0.356 nan 8.240 nan 0.000 0.457 18 E N 0.199 120.226 120.200 -0.289 0.000 2.097 18 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 18 E C 0.869 177.012 176.600 -0.762 0.000 1.000 18 E CA 1.337 57.384 56.400 -0.588 0.000 0.804 18 E CB -0.157 29.040 29.700 -0.839 0.000 0.740 18 E HN 0.722 nan 8.360 nan 0.000 0.454 19 F N 0.334 120.075 119.950 -0.349 0.000 2.729 19 F HA 0.090 4.617 4.527 -0.000 0.000 0.315 19 F C 0.028 175.503 175.800 -0.542 0.000 1.102 19 F CA -0.516 57.172 58.000 -0.521 0.000 1.204 19 F CB 0.259 38.708 39.000 -0.919 0.000 1.052 19 F HN -0.119 nan 8.300 nan 0.000 0.551 20 N N 0.476 119.038 118.700 -0.231 0.000 2.823 20 N HA -0.334 4.406 4.740 -0.000 0.000 0.287 20 N C -0.897 174.567 175.510 -0.077 0.000 1.007 20 N CA 0.595 53.569 53.050 -0.127 0.000 0.840 20 N CB -2.192 36.254 38.487 -0.067 0.000 0.944 20 N HN 0.278 nan 8.380 nan 0.000 0.590 21 Y N 0.355 120.706 120.300 0.085 0.000 2.578 21 Y HA 0.049 4.599 4.550 -0.000 0.000 0.339 21 Y C 2.043 177.961 175.900 0.031 0.000 1.231 21 Y CA -0.220 57.913 58.100 0.054 0.000 1.461 21 Y CB 0.171 38.660 38.460 0.049 0.000 1.323 21 Y HN 0.329 nan 8.280 nan 0.000 0.590 22 N N 0.286 119.099 118.700 0.189 0.000 2.028 22 N HA -0.157 4.583 4.740 -0.000 0.000 0.194 22 N C 0.198 175.766 175.510 0.097 0.000 1.050 22 N CA 1.244 54.357 53.050 0.106 0.000 0.848 22 N CB -0.105 38.425 38.487 0.073 0.000 1.038 22 N HN 0.453 nan 8.380 nan 0.000 0.423 23 S N -0.195 115.558 115.700 0.087 0.000 2.525 23 S HA 0.196 4.666 4.470 -0.000 0.000 0.290 23 S C 1.053 175.679 174.600 0.043 0.000 1.152 23 S CA -0.760 57.469 58.200 0.049 0.000 1.072 23 S CB 1.743 64.953 63.200 0.017 0.000 1.027 23 S HN 0.174 nan 8.310 nan 0.000 0.500 24 V N 6.644 126.580 119.914 0.037 0.000 2.380 24 V HA -0.149 3.971 4.120 -0.000 0.000 0.251 24 V C 1.937 178.024 176.094 -0.013 0.000 1.063 24 V CA 2.042 64.358 62.300 0.027 0.000 1.055 24 V CB -0.691 31.143 31.823 0.019 0.000 0.657 24 V HN 0.939 nan 8.190 nan 0.000 0.455 25 M N -0.200 119.389 119.600 -0.017 0.000 2.260 25 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 25 M C 2.208 178.446 176.300 -0.103 0.000 1.066 25 M CA 2.152 57.433 55.300 -0.031 0.000 1.082 25 M CB -1.368 31.221 32.600 -0.019 0.000 1.388 25 M HN 0.638 nan 8.290 nan 0.000 0.419 26 Q N 0.154 119.851 119.800 -0.172 0.000 2.482 26 Q HA 0.019 4.359 4.340 -0.000 0.000 0.209 26 Q C -0.077 175.460 176.000 -0.772 0.000 0.961 26 Q CA 0.051 55.632 55.803 -0.370 0.000 0.945 26 Q CB 0.429 28.995 28.738 -0.287 0.000 1.012 26 Q HN 0.192 nan 8.270 nan 0.000 0.515 27 V N 2.708 122.337 119.914 -0.475 0.000 2.461 27 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 27 V C -2.147 173.876 176.094 -0.118 0.000 1.047 27 V CA -2.275 59.805 62.300 -0.366 0.000 0.955 27 V CB 1.237 33.064 31.823 0.007 0.000 0.988 27 V HN 0.250 nan 8.190 nan 0.000 0.471 28 P HA 0.111 nan 4.420 nan 0.000 0.267 28 P C -1.126 176.259 177.300 0.141 0.000 1.195 28 P CA 0.276 63.385 63.100 0.015 0.000 0.773 28 P CB 0.208 31.946 31.700 0.063 0.000 0.837 29 R N 0.142 120.680 120.500 0.064 0.000 2.604 29 R HA 0.522 4.862 4.340 -0.000 0.000 0.270 29 R C -1.390 174.838 176.300 -0.120 0.000 1.052 29 R CA -1.166 54.936 56.100 0.003 0.000 0.902 29 R CB 0.850 31.175 30.300 0.041 0.000 1.233 29 R HN 0.218 nan 8.270 nan 0.000 0.455 30 V N 3.357 123.123 119.914 -0.248 0.000 2.450 30 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 30 V C 1.085 176.964 176.094 -0.359 0.000 1.019 30 V CA 0.777 62.845 62.300 -0.386 0.000 1.062 30 V CB 0.736 32.117 31.823 -0.737 0.000 0.979 30 V HN 1.068 nan 8.190 nan 0.000 0.477 31 E N 5.920 125.965 120.200 -0.258 0.000 2.086 31 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 31 E C 0.515 176.981 176.600 -0.223 0.000 0.975 31 E CA 0.870 57.158 56.400 -0.187 0.000 0.813 31 E CB 0.274 29.903 29.700 -0.118 0.000 0.768 31 E HN 0.863 nan 8.360 nan 0.000 0.457 32 K N -0.722 119.522 120.400 -0.261 0.000 2.625 32 K HA 0.363 4.683 4.320 -0.000 0.000 0.284 32 K C -1.542 174.905 176.600 -0.255 0.000 0.984 32 K CA -0.704 55.435 56.287 -0.248 0.000 0.865 32 K CB 0.854 33.258 32.500 -0.160 0.000 1.468 32 K HN -0.034 nan 8.250 nan 0.000 0.407 33 I N 2.440 122.862 120.570 -0.247 0.000 2.411 33 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 33 I C -0.759 175.243 176.117 -0.192 0.000 1.012 33 I CA -0.723 60.455 61.300 -0.203 0.000 1.119 33 I CB 2.231 40.118 38.000 -0.188 0.000 1.261 33 I HN 0.754 nan 8.210 nan 0.000 0.448 34 T N 5.319 119.785 114.554 -0.147 0.000 3.145 34 T HA 0.494 4.844 4.350 -0.000 0.000 0.362 34 T C -0.340 174.277 174.700 -0.139 0.000 1.340 34 T CA -0.754 61.261 62.100 -0.143 0.000 1.069 34 T CB -0.288 68.517 68.868 -0.105 0.000 1.129 34 T HN 0.273 nan 8.240 nan 0.000 0.585 35 L N 1.454 122.557 121.223 -0.199 0.000 2.290 35 L HA 0.713 5.053 4.340 -0.000 0.000 0.284 35 L C -0.003 176.782 176.870 -0.142 0.000 1.078 35 L CA -0.790 53.946 54.840 -0.173 0.000 0.815 35 L CB -0.062 41.835 42.059 -0.269 0.000 1.162 35 L HN 0.599 nan 8.230 nan 0.000 0.435 36 N N 2.818 121.460 118.700 -0.096 0.000 2.240 36 N HA 0.572 5.312 4.740 -0.000 0.000 0.302 36 N C 0.214 175.685 175.510 -0.066 0.000 1.106 36 N CA -0.830 52.170 53.050 -0.083 0.000 0.778 36 N CB 1.418 39.861 38.487 -0.074 0.000 1.431 36 N HN 0.560 nan 8.380 nan 0.000 0.479 37 M N 1.276 120.836 119.600 -0.067 0.000 2.206 37 M HA 0.295 4.775 4.480 -0.000 0.000 0.249 37 M C 0.519 176.783 176.300 -0.059 0.000 1.125 37 M CA 1.393 56.659 55.300 -0.056 0.000 1.166 37 M CB -1.507 31.058 32.600 -0.059 0.000 1.266 37 M HN 0.907 nan 8.290 nan 0.000 0.445 38 G N 1.027 109.786 108.800 -0.069 0.000 2.788 38 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.249 38 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.249 38 G C 0.289 175.141 174.900 -0.080 0.000 1.008 38 G CA 0.179 45.233 45.100 -0.078 0.000 1.220 38 G HN 0.335 nan 8.290 nan 0.000 0.506 39 V N 3.088 122.951 119.914 -0.085 0.000 2.302 39 V HA 0.340 4.460 4.120 -0.000 0.000 0.243 39 V C 2.729 178.773 176.094 -0.084 0.000 1.036 39 V CA 3.632 65.883 62.300 -0.082 0.000 1.020 39 V CB -0.643 31.125 31.823 -0.092 0.000 0.657 39 V HN 2.727 nan 8.190 nan 0.000 0.453 40 G N -0.374 108.368 108.800 -0.097 0.000 2.480 40 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 40 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 40 G C 0.846 175.712 174.900 -0.056 0.000 1.073 40 G CA 0.739 45.784 45.100 -0.091 0.000 0.643 40 G HN 0.535 nan 8.290 nan 0.000 0.525 41 E N 0.367 120.534 120.200 -0.055 0.000 2.481 41 E HA 0.455 4.805 4.350 -0.000 0.000 0.198 41 E C 2.462 179.039 176.600 -0.039 0.000 1.027 41 E CA 0.785 57.168 56.400 -0.029 0.000 0.900 41 E CB -0.005 29.681 29.700 -0.023 0.000 0.993 41 E HN 0.746 nan 8.360 nan 0.000 0.482 42 A N 2.005 124.771 122.820 -0.090 0.000 2.076 42 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 42 A C 2.172 179.683 177.584 -0.122 0.000 1.160 42 A CA 0.865 52.825 52.037 -0.129 0.000 0.653 42 A CB -1.008 17.868 19.000 -0.208 0.000 0.801 42 A HN 0.415 nan 8.150 nan 0.000 0.455 43 I N -4.310 116.223 120.570 -0.063 0.000 2.953 43 I HA -0.040 4.130 4.170 -0.000 0.000 0.271 43 I C 1.581 177.813 176.117 0.192 0.000 1.286 43 I CA 1.378 62.815 61.300 0.227 0.000 1.449 43 I CB -0.362 37.837 38.000 0.332 0.000 1.086 43 I HN 0.233 nan 8.210 nan 0.000 0.483 44 A N 0.125 122.994 122.820 0.082 0.000 1.895 44 A HA 0.194 4.514 4.320 -0.000 0.000 0.198 44 A C 0.314 177.917 177.584 0.031 0.000 1.709 44 A CA -0.101 51.974 52.037 0.062 0.000 1.194 44 A CB 0.239 19.267 19.000 0.047 0.000 1.260 44 A HN 0.284 nan 8.150 nan 0.000 0.441 45 D N 1.421 121.825 120.400 0.006 0.000 2.772 45 D HA 0.174 4.814 4.640 -0.000 0.000 0.273 45 D C 1.287 177.570 176.300 -0.028 0.000 1.233 45 D CA -0.198 53.796 54.000 -0.010 0.000 0.984 45 D CB 0.929 41.719 40.800 -0.017 0.000 1.000 45 D HN 0.359 nan 8.370 nan 0.000 0.514 46 K N 0.948 121.337 120.400 -0.019 0.000 2.242 46 K HA -0.266 4.054 4.320 -0.000 0.000 0.206 46 K C 1.335 177.910 176.600 -0.041 0.000 1.045 46 K CA 1.278 57.542 56.287 -0.037 0.000 0.930 46 K CB 0.012 32.509 32.500 -0.004 0.000 0.726 46 K HN 0.220 nan 8.250 nan 0.000 0.462 47 K N 0.228 120.610 120.400 -0.029 0.000 2.262 47 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 47 K C 2.194 178.773 176.600 -0.035 0.000 1.049 47 K CA 0.200 56.470 56.287 -0.028 0.000 0.979 47 K CB -0.018 32.470 32.500 -0.019 0.000 0.773 47 K HN 0.089 nan 8.250 nan 0.000 0.474 48 L N 1.331 122.531 121.223 -0.038 0.000 2.012 48 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 48 L C 1.953 178.793 176.870 -0.051 0.000 1.073 48 L CA 1.324 56.139 54.840 -0.042 0.000 0.748 48 L CB -0.540 41.495 42.059 -0.041 0.000 0.891 48 L HN 0.187 nan 8.230 nan 0.000 0.431 49 L N -0.098 121.087 121.223 -0.065 0.000 1.963 49 L HA -0.323 4.017 4.340 -0.000 0.000 0.220 49 L C 2.108 178.942 176.870 -0.060 0.000 1.076 49 L CA 2.431 57.226 54.840 -0.074 0.000 0.772 49 L CB -1.116 40.885 42.059 -0.098 0.000 0.892 49 L HN 0.396 nan 8.230 nan 0.000 0.435 50 D N -0.822 119.546 120.400 -0.053 0.000 2.149 50 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 50 D C 1.964 178.240 176.300 -0.040 0.000 1.001 50 D CA 1.478 55.452 54.000 -0.044 0.000 0.849 50 D CB -0.309 40.470 40.800 -0.036 0.000 0.939 50 D HN 0.410 nan 8.370 nan 0.000 0.449 51 N N 0.213 118.889 118.700 -0.039 0.000 2.006 51 N HA -0.185 4.555 4.740 -0.000 0.000 0.196 51 N C 1.924 177.411 175.510 -0.038 0.000 1.057 51 N CA 1.468 54.497 53.050 -0.036 0.000 0.853 51 N CB -0.420 38.046 38.487 -0.035 0.000 1.051 51 N HN 0.174 nan 8.380 nan 0.000 0.423 52 A N 1.480 124.275 122.820 -0.042 0.000 1.894 52 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 52 A C 2.424 179.978 177.584 -0.050 0.000 1.237 52 A CA 2.982 54.993 52.037 -0.044 0.000 0.660 52 A CB -1.318 17.652 19.000 -0.051 0.000 0.835 52 A HN 0.463 nan 8.150 nan 0.000 0.461 53 A N -0.514 122.273 122.820 -0.054 0.000 1.859 53 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 53 A C 2.597 180.148 177.584 -0.055 0.000 1.198 53 A CA 3.071 55.074 52.037 -0.058 0.000 0.629 53 A CB -1.362 17.604 19.000 -0.055 0.000 0.830 53 A HN 1.470 nan 8.150 nan 0.000 0.446 54 A N -0.754 122.039 122.820 -0.045 0.000 1.978 54 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 54 A C 1.805 179.365 177.584 -0.040 0.000 1.170 54 A CA 2.089 54.102 52.037 -0.039 0.000 0.636 54 A CB -0.640 18.341 19.000 -0.031 0.000 0.810 54 A HN 0.532 nan 8.150 nan 0.000 0.448 55 D N 0.005 120.381 120.400 -0.040 0.000 2.077 55 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 55 D C 1.994 178.253 176.300 -0.069 0.000 0.989 55 D CA 0.975 54.952 54.000 -0.038 0.000 0.831 55 D CB -0.403 40.383 40.800 -0.024 0.000 0.979 55 D HN 0.322 nan 8.370 nan 0.000 0.449 56 L N 0.683 121.855 121.223 -0.084 0.000 2.089 56 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 56 L C 2.407 179.200 176.870 -0.128 0.000 1.079 56 L CA 1.304 56.068 54.840 -0.126 0.000 0.758 56 L CB -0.605 41.382 42.059 -0.120 0.000 0.891 56 L HN 0.002 nan 8.230 nan 0.000 0.433 57 A N -0.024 122.741 122.820 -0.090 0.000 1.851 57 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 57 A C 2.559 180.102 177.584 -0.069 0.000 1.195 57 A CA 2.033 54.025 52.037 -0.075 0.000 0.622 57 A CB -0.835 18.133 19.000 -0.053 0.000 0.831 57 A HN 0.436 nan 8.150 nan 0.000 0.444 58 A N 0.103 122.890 122.820 -0.056 0.000 1.869 58 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 58 A C 2.150 179.698 177.584 -0.060 0.000 1.203 58 A CA 1.920 53.934 52.037 -0.039 0.000 0.638 58 A CB -0.922 18.066 19.000 -0.020 0.000 0.831 58 A HN 0.545 nan 8.150 nan 0.000 0.450 59 I N 0.066 120.561 120.570 -0.125 0.000 2.151 59 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 59 I C 1.383 177.424 176.117 -0.126 0.000 1.080 59 I CA 1.405 62.564 61.300 -0.236 0.000 1.339 59 I CB -0.384 37.311 38.000 -0.507 0.000 1.039 59 I HN 0.470 nan 8.210 nan 0.000 0.409 60 S N 0.399 116.007 115.700 -0.153 0.000 2.449 60 S HA 0.489 4.959 4.470 -0.000 0.000 0.310 60 S C 1.015 175.568 174.600 -0.080 0.000 1.096 60 S CA -0.244 57.867 58.200 -0.150 0.000 1.095 60 S CB 1.707 64.734 63.200 -0.288 0.000 1.007 60 S HN 0.459 nan 8.310 nan 0.000 0.474 61 G N 2.952 111.734 108.800 -0.030 0.000 3.011 61 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.312 61 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.312 61 G C 0.507 175.391 174.900 -0.028 0.000 1.189 61 G CA 1.661 46.753 45.100 -0.012 0.000 1.054 61 G HN 0.811 nan 8.290 nan 0.000 0.823 62 Q N -1.875 117.896 119.800 -0.048 0.000 2.943 62 Q HA 0.314 4.654 4.340 -0.000 0.000 0.341 62 Q C -0.595 175.370 176.000 -0.057 0.000 0.858 62 Q CA -0.890 54.888 55.803 -0.043 0.000 0.804 62 Q CB 1.029 29.750 28.738 -0.029 0.000 1.399 62 Q HN 0.346 nan 8.270 nan 0.000 0.511 63 K N 2.438 122.810 120.400 -0.046 0.000 2.405 63 K HA 0.025 4.345 4.320 -0.000 0.000 0.273 63 K C -2.181 174.384 176.600 -0.059 0.000 1.116 63 K CA -0.527 55.731 56.287 -0.048 0.000 1.155 63 K CB -0.074 32.404 32.500 -0.037 0.000 0.858 63 K HN 0.094 nan 8.250 nan 0.000 0.477 64 P HA -0.050 nan 4.420 nan 0.000 0.267 64 P C -0.880 176.382 177.300 -0.062 0.000 1.205 64 P CA -0.158 62.898 63.100 -0.074 0.000 0.765 64 P CB 0.489 32.144 31.700 -0.076 0.000 0.828 65 L N 5.519 126.704 121.223 -0.063 0.000 2.257 65 L HA 0.445 4.785 4.340 -0.000 0.000 0.290 65 L C -0.117 176.720 176.870 -0.055 0.000 1.044 65 L CA -0.638 54.169 54.840 -0.053 0.000 0.810 65 L CB 0.061 42.090 42.059 -0.050 0.000 1.193 65 L HN 0.289 nan 8.230 nan 0.000 0.425 66 I N 2.737 123.276 120.570 -0.052 0.000 2.474 66 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 66 I C 0.159 176.246 176.117 -0.050 0.000 1.048 66 I CA -0.074 61.192 61.300 -0.057 0.000 1.383 66 I CB 1.330 39.294 38.000 -0.059 0.000 1.412 66 I HN 0.782 nan 8.210 nan 0.000 0.531 67 T N 2.882 117.403 114.554 -0.055 0.000 2.795 67 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 67 T C -0.084 174.591 174.700 -0.042 0.000 0.980 67 T CA -0.905 61.169 62.100 -0.044 0.000 1.012 67 T CB 1.436 70.277 68.868 -0.046 0.000 0.936 67 T HN 0.688 nan 8.240 nan 0.000 0.457 68 K N 1.675 122.062 120.400 -0.021 0.000 2.155 68 K HA 0.677 4.997 4.320 -0.000 0.000 0.237 68 K C 0.293 176.900 176.600 0.012 0.000 1.040 68 K CA -0.595 55.691 56.287 -0.002 0.000 0.912 68 K CB 0.376 32.891 32.500 0.024 0.000 1.137 68 K HN 0.843 nan 8.250 nan 0.000 0.498 69 A N 1.332 124.182 122.820 0.051 0.000 2.437 69 A HA 0.115 4.435 4.320 -0.000 0.000 0.303 69 A C 1.211 178.825 177.584 0.051 0.000 1.324 69 A CA -0.088 51.985 52.037 0.061 0.000 0.983 69 A CB -0.358 18.709 19.000 0.113 0.000 1.142 69 A HN 0.800 nan 8.150 nan 0.000 0.541 70 R N 0.865 121.384 120.500 0.033 0.000 2.178 70 R HA -0.201 4.139 4.340 -0.000 0.000 0.257 70 R C 0.213 176.532 176.300 0.032 0.000 1.163 70 R CA 2.234 58.349 56.100 0.026 0.000 0.981 70 R CB -0.036 30.275 30.300 0.020 0.000 0.878 70 R HN 0.491 nan 8.270 nan 0.000 0.454 71 K N -0.983 119.442 120.400 0.042 0.000 2.578 71 K HA 0.182 4.502 4.320 -0.000 0.000 0.269 71 K C -1.811 174.819 176.600 0.051 0.000 0.941 71 K CA -0.470 55.841 56.287 0.039 0.000 0.847 71 K CB 2.096 34.614 32.500 0.031 0.000 1.397 71 K HN -0.011 nan 8.250 nan 0.000 0.422 72 S N 1.786 117.509 115.700 0.039 0.000 2.549 72 S HA 0.588 5.058 4.470 -0.000 0.000 0.279 72 S C -0.644 173.977 174.600 0.035 0.000 1.321 72 S CA -0.059 58.165 58.200 0.039 0.000 1.054 72 S CB -0.162 63.046 63.200 0.013 0.000 0.899 72 S HN 0.603 nan 8.310 nan 0.000 0.497 73 V N 2.139 122.081 119.914 0.047 0.000 2.932 73 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 73 V C 0.534 176.634 176.094 0.009 0.000 1.147 73 V CA -0.410 61.905 62.300 0.024 0.000 0.951 73 V CB 0.988 32.831 31.823 0.034 0.000 1.031 73 V HN 0.844 nan 8.190 nan 0.000 0.426 74 A N 2.806 125.609 122.820 -0.030 0.000 2.014 74 A HA 0.244 4.564 4.320 -0.000 0.000 0.218 74 A C 2.097 179.632 177.584 -0.083 0.000 1.163 74 A CA 1.713 53.726 52.037 -0.040 0.000 0.652 74 A CB -0.958 18.016 19.000 -0.044 0.000 0.808 74 A HN 1.753 nan 8.150 nan 0.000 0.449 75 G N -0.383 108.309 108.800 -0.179 0.000 2.529 75 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 75 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 75 G C 1.126 175.802 174.900 -0.372 0.000 1.177 75 G CA 1.361 46.231 45.100 -0.382 0.000 0.773 75 G HN 0.546 nan 8.290 nan 0.000 0.573 76 F N 0.334 120.294 119.950 0.016 0.000 2.664 76 F HA 0.334 4.861 4.527 -0.000 0.000 0.303 76 F C 0.627 176.446 175.800 0.031 0.000 1.092 76 F CA -0.258 57.755 58.000 0.022 0.000 1.305 76 F CB 0.400 39.414 39.000 0.024 0.000 1.054 76 F HN -0.032 nan 8.300 nan 0.000 0.565 77 K N 1.975 122.459 120.400 0.141 0.000 3.549 77 K HA -0.165 4.155 4.320 -0.000 0.000 0.275 77 K C -0.794 175.883 176.600 0.129 0.000 1.060 77 K CA 0.426 56.774 56.287 0.101 0.000 0.812 77 K CB -2.267 30.291 32.500 0.097 0.000 1.374 77 K HN 0.521 nan 8.250 nan 0.000 0.455 78 I N -2.666 117.976 120.570 0.119 0.000 2.534 78 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 78 I C -0.122 176.032 176.117 0.063 0.000 1.077 78 I CA -1.134 60.254 61.300 0.146 0.000 1.051 78 I CB 1.944 40.068 38.000 0.208 0.000 1.234 78 I HN 0.110 nan 8.210 nan 0.000 0.425 79 R N 4.044 124.528 120.500 -0.025 0.000 2.490 79 R HA 0.212 4.552 4.340 -0.000 0.000 0.278 79 R C -0.028 176.291 176.300 0.033 0.000 1.069 79 R CA -0.512 55.553 56.100 -0.057 0.000 1.080 79 R CB 1.152 31.336 30.300 -0.194 0.000 1.030 79 R HN 0.746 nan 8.270 nan 0.000 0.491 80 Q N 1.860 121.675 119.800 0.025 0.000 2.271 80 Q HA 0.053 4.393 4.340 -0.000 0.000 0.273 80 Q C 0.043 176.077 176.000 0.056 0.000 1.051 80 Q CA 1.397 57.227 55.803 0.045 0.000 0.901 80 Q CB 0.760 29.513 28.738 0.026 0.000 1.174 80 Q HN 0.970 nan 8.270 nan 0.000 0.385 81 G N 4.328 113.178 108.800 0.083 0.000 2.140 81 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.211 81 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.211 81 G C -0.557 174.443 174.900 0.168 0.000 1.013 81 G CA -0.083 45.070 45.100 0.088 0.000 0.705 81 G HN 0.690 nan 8.290 nan 0.000 0.508 82 Y N 1.030 121.331 120.300 0.001 0.000 2.385 82 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 82 Y C -1.936 173.961 175.900 -0.005 0.000 0.965 82 Y CA -2.832 55.268 58.100 0.000 0.000 1.180 82 Y CB 1.700 40.163 38.460 0.006 0.000 1.139 82 Y HN 0.026 nan 8.280 nan 0.000 0.502 83 P HA -0.130 nan 4.420 nan 0.000 0.247 83 P C -0.366 176.716 177.300 -0.362 0.000 1.141 83 P CA 0.950 63.915 63.100 -0.224 0.000 0.858 83 P CB 0.117 31.687 31.700 -0.216 0.000 0.804 84 I N 2.913 123.358 120.570 -0.209 0.000 3.114 84 I HA 0.540 4.709 4.170 -0.000 0.000 0.326 84 I C 0.041 176.085 176.117 -0.122 0.000 1.510 84 I CA -0.051 61.137 61.300 -0.187 0.000 0.918 84 I CB 0.311 38.237 38.000 -0.123 0.000 1.561 84 I HN 0.416 nan 8.210 nan 0.000 0.565 85 G N 0.757 109.489 108.800 -0.113 0.000 2.358 85 G HA2 0.462 4.422 3.960 -0.000 0.000 0.303 85 G HA3 0.462 4.422 3.960 -0.000 0.000 0.303 85 G C -1.350 173.502 174.900 -0.081 0.000 1.537 85 G CA -0.170 44.876 45.100 -0.090 0.000 0.928 85 G HN 0.682 nan 8.290 nan 0.000 0.656 86 C N 0.024 119.279 119.300 -0.076 0.000 2.994 86 C HA 1.020 5.480 4.460 -0.000 0.000 0.305 86 C C -0.461 174.482 174.990 -0.078 0.000 1.251 86 C CA -0.984 57.990 59.018 -0.074 0.000 1.478 86 C CB 1.326 29.023 27.740 -0.073 0.000 1.922 86 C HN 1.375 nan 8.230 nan 0.000 0.472 87 K N 0.837 121.189 120.400 -0.080 0.000 2.469 87 K HA 0.928 5.248 4.320 -0.000 0.000 0.268 87 K C -2.115 174.423 176.600 -0.105 0.000 1.027 87 K CA -0.703 55.529 56.287 -0.092 0.000 0.893 87 K CB 2.244 34.694 32.500 -0.082 0.000 1.460 87 K HN 0.662 nan 8.250 nan 0.000 0.449 88 V N 1.158 120.995 119.914 -0.129 0.000 2.752 88 V HA 0.310 4.430 4.120 -0.000 0.000 0.302 88 V C -1.332 174.665 176.094 -0.162 0.000 1.133 88 V CA -0.560 61.652 62.300 -0.146 0.000 0.919 88 V CB 2.411 34.127 31.823 -0.179 0.000 1.026 88 V HN 0.954 nan 8.190 nan 0.000 0.429 89 T N 6.463 120.936 114.554 -0.135 0.000 2.767 89 T HA 0.692 5.042 4.350 -0.000 0.000 0.284 89 T C -0.745 173.870 174.700 -0.142 0.000 0.973 89 T CA -0.445 61.576 62.100 -0.132 0.000 0.996 89 T CB 1.179 69.988 68.868 -0.098 0.000 0.927 89 T HN 0.182 nan 8.240 nan 0.000 0.456 90 L N 3.806 124.927 121.223 -0.171 0.000 2.341 90 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 90 L C 0.321 177.095 176.870 -0.161 0.000 1.005 90 L CA -0.400 54.340 54.840 -0.167 0.000 0.818 90 L CB 1.439 43.366 42.059 -0.220 0.000 1.259 90 L HN 0.590 nan 8.230 nan 0.000 0.418 91 R N 0.721 121.156 120.500 -0.108 0.000 2.764 91 R HA 0.722 5.062 4.340 -0.000 0.000 0.270 91 R C 0.047 176.352 176.300 0.008 0.000 1.014 91 R CA -0.521 55.528 56.100 -0.086 0.000 0.904 91 R CB 1.770 32.041 30.300 -0.047 0.000 1.236 91 R HN 0.753 nan 8.270 nan 0.000 0.466 92 G N 1.427 110.287 108.800 0.100 0.000 2.574 92 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.295 92 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.295 92 G C 0.816 175.960 174.900 0.407 0.000 1.300 92 G CA 0.905 46.189 45.100 0.307 0.000 0.944 92 G HN 0.766 nan 8.290 nan 0.000 0.551 93 E N -0.346 120.075 120.200 0.367 0.000 2.113 93 E HA -0.241 4.109 4.350 -0.000 0.000 0.210 93 E C 2.704 179.481 176.600 0.295 0.000 1.040 93 E CA 2.468 59.073 56.400 0.341 0.000 0.847 93 E CB -0.198 29.619 29.700 0.195 0.000 0.755 93 E HN 0.522 nan 8.360 nan 0.000 0.459 94 R N -0.664 119.943 120.500 0.177 0.000 2.152 94 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 94 R C 2.485 178.857 176.300 0.119 0.000 1.117 94 R CA 1.416 57.593 56.100 0.128 0.000 0.981 94 R CB -0.258 30.077 30.300 0.058 0.000 0.870 94 R HN 0.391 nan 8.270 nan 0.000 0.451 95 M N -0.770 118.857 119.600 0.046 0.000 2.254 95 M HA -0.143 4.337 4.480 -0.000 0.000 0.265 95 M C 1.017 177.282 176.300 -0.058 0.000 1.066 95 M CA 1.644 56.883 55.300 -0.102 0.000 1.123 95 M CB -0.010 32.391 32.600 -0.333 0.000 1.388 95 M HN 0.149 nan 8.290 nan 0.000 0.425 96 W N 1.184 122.578 121.300 0.157 0.000 2.444 96 W HA -0.033 4.627 4.660 -0.000 0.000 0.308 96 W C 2.173 178.832 176.519 0.233 0.000 1.183 96 W CA 0.985 58.457 57.345 0.212 0.000 1.340 96 W CB -0.415 29.170 29.460 0.209 0.000 1.138 96 W HN 0.222 nan 8.180 nan 0.000 0.510 97 E N -0.134 120.319 120.200 0.421 0.000 2.086 97 E HA -0.311 4.039 4.350 -0.000 0.000 0.200 97 E C 1.847 178.593 176.600 0.243 0.000 1.012 97 E CA 1.996 58.564 56.400 0.280 0.000 0.812 97 E CB -0.651 29.179 29.700 0.217 0.000 0.743 97 E HN 0.317 nan 8.360 nan 0.000 0.453 98 F N 0.001 120.027 119.950 0.126 0.000 2.325 98 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 98 F C 1.872 177.766 175.800 0.156 0.000 1.090 98 F CA 0.529 58.585 58.000 0.093 0.000 1.392 98 F CB 0.035 39.050 39.000 0.025 0.000 1.053 98 F HN -0.036 nan 8.300 nan 0.000 0.521 99 F N 1.328 121.364 119.950 0.144 0.000 2.269 99 F HA -0.094 4.433 4.527 -0.000 0.000 0.301 99 F C 2.223 177.999 175.800 -0.040 0.000 1.082 99 F CA 1.736 59.752 58.000 0.025 0.000 1.360 99 F CB -0.581 38.386 39.000 -0.055 0.000 1.041 99 F HN 0.158 nan 8.300 nan 0.000 0.512 100 E N 0.299 120.484 120.200 -0.025 0.000 2.038 100 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 100 E C 2.318 178.811 176.600 -0.178 0.000 0.967 100 E CA 0.490 56.821 56.400 -0.115 0.000 0.816 100 E CB -0.080 29.645 29.700 0.041 0.000 0.784 100 E HN 0.405 nan 8.360 nan 0.000 0.456 101 R N 1.255 121.675 120.500 -0.132 0.000 2.261 101 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 101 R C 2.384 178.525 176.300 -0.264 0.000 1.141 101 R CA 0.817 56.828 56.100 -0.150 0.000 1.001 101 R CB -0.574 29.686 30.300 -0.068 0.000 0.866 101 R HN 0.232 nan 8.270 nan 0.000 0.468 102 L N 2.316 123.277 121.223 -0.437 0.000 1.993 102 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 102 L C 2.277 178.907 176.870 -0.400 0.000 1.074 102 L CA 1.891 56.441 54.840 -0.482 0.000 0.746 102 L CB -0.498 41.214 42.059 -0.577 0.000 0.896 102 L HN 0.336 nan 8.230 nan 0.000 0.435 103 I N -3.317 116.995 120.570 -0.430 0.000 2.716 103 I HA -0.095 4.075 4.170 -0.000 0.000 0.259 103 I C 2.169 178.102 176.117 -0.308 0.000 1.172 103 I CA 0.948 61.987 61.300 -0.435 0.000 1.478 103 I CB -1.204 36.497 38.000 -0.498 0.000 1.104 103 I HN 0.129 nan 8.210 nan 0.000 0.439 104 T N 2.679 117.082 114.554 -0.253 0.000 2.770 104 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 104 T C 1.842 176.444 174.700 -0.163 0.000 1.039 104 T CA 2.077 64.074 62.100 -0.172 0.000 1.142 104 T CB -0.075 68.719 68.868 -0.124 0.000 0.868 104 T HN 0.662 nan 8.240 nan 0.000 0.435 105 I N -2.651 117.810 120.570 -0.182 0.000 4.541 105 I HA 0.659 4.829 4.170 -0.000 0.000 0.337 105 I C 1.365 177.351 176.117 -0.219 0.000 1.338 105 I CA -0.132 61.071 61.300 -0.163 0.000 1.244 105 I CB 0.323 38.261 38.000 -0.103 0.000 1.417 105 I HN 0.107 nan 8.210 nan 0.000 0.501 106 A N 0.735 123.373 122.820 -0.304 0.000 1.995 106 A HA 0.303 4.623 4.320 -0.000 0.000 0.200 106 A C 1.827 179.081 177.584 -0.549 0.000 1.566 106 A CA 0.781 52.557 52.037 -0.436 0.000 0.895 106 A CB -0.411 18.281 19.000 -0.513 0.000 1.046 106 A HN 0.101 nan 8.150 nan 0.000 0.523 107 V N 1.496 121.077 119.914 -0.554 0.000 2.453 107 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 107 V C -0.654 174.803 176.094 -1.061 0.000 1.068 107 V CA 2.737 64.601 62.300 -0.727 0.000 1.070 107 V CB -0.959 30.472 31.823 -0.654 0.000 0.664 107 V HN 0.396 nan 8.190 nan 0.000 0.461 108 P HA -0.113 nan 4.420 nan 0.000 0.215 108 P C 1.604 178.655 177.300 -0.415 0.000 1.157 108 P CA 1.174 63.960 63.100 -0.524 0.000 0.859 108 P CB -0.105 31.445 31.700 -0.251 0.000 0.786 109 R N -0.745 119.540 120.500 -0.358 0.000 2.293 109 R HA 0.011 4.351 4.340 -0.000 0.000 0.219 109 R C 0.696 176.843 176.300 -0.254 0.000 1.091 109 R CA 0.180 56.123 56.100 -0.260 0.000 1.004 109 R CB -1.196 28.959 30.300 -0.243 0.000 0.865 109 R HN 0.226 nan 8.270 nan 0.000 0.469 110 I N 1.934 122.284 120.570 -0.367 0.000 2.828 110 I HA -0.225 3.945 4.170 -0.000 0.000 0.292 110 I C 1.038 177.099 176.117 -0.093 0.000 1.206 110 I CA 0.123 61.263 61.300 -0.266 0.000 1.420 110 I CB 0.208 37.982 38.000 -0.377 0.000 1.368 110 I HN 0.306 nan 8.210 nan 0.000 0.556 111 R N 4.889 125.357 120.500 -0.054 0.000 3.326 111 R HA -0.316 4.024 4.340 -0.000 0.000 0.638 111 R C 1.544 177.857 176.300 0.022 0.000 0.241 111 R CA 2.330 58.427 56.100 -0.005 0.000 1.950 111 R CB -1.230 29.081 30.300 0.019 0.000 0.768 111 R HN 0.889 nan 8.270 nan 0.000 0.650 112 D N 0.014 120.446 120.400 0.053 0.000 2.162 112 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 112 D C 0.758 177.148 176.300 0.150 0.000 0.967 112 D CA 0.331 54.369 54.000 0.063 0.000 0.840 112 D CB -0.189 40.633 40.800 0.037 0.000 0.972 112 D HN 0.360 nan 8.370 nan 0.000 0.482 113 F N 1.099 121.018 119.950 -0.051 0.000 2.090 113 F HA -0.209 4.318 4.527 -0.000 0.000 0.460 113 F C -0.322 175.453 175.800 -0.041 0.000 1.223 113 F CA 0.178 58.143 58.000 -0.058 0.000 1.482 113 F CB -0.150 38.801 39.000 -0.081 0.000 2.367 113 F HN 0.216 nan 8.300 nan 0.000 0.726 114 R N 2.880 123.062 120.500 -0.529 0.000 2.486 114 R HA 0.601 4.941 4.340 -0.000 0.000 0.388 114 R C 0.190 176.173 176.300 -0.528 0.000 0.810 114 R CA -0.323 55.511 56.100 -0.445 0.000 1.057 114 R CB 0.417 30.614 30.300 -0.171 0.000 1.670 114 R HN 2.055 nan 8.270 nan 0.000 0.551 115 G N 0.796 108.989 108.800 -1.012 0.000 2.674 115 G HA2 0.042 4.002 3.960 -0.000 0.000 0.686 115 G HA3 0.042 4.002 3.960 -0.000 0.000 0.686 115 G C -1.149 173.706 174.900 -0.075 0.000 1.195 115 G CA -1.041 43.740 45.100 -0.532 0.000 0.776 115 G HN 0.051 nan 8.290 nan 0.000 0.654 116 L N 0.608 121.887 121.223 0.093 0.000 2.468 116 L HA 0.731 5.071 4.340 -0.000 0.000 0.254 116 L C 1.437 178.488 176.870 0.303 0.000 1.171 116 L CA -0.061 54.900 54.840 0.200 0.000 0.809 116 L CB 1.392 43.547 42.059 0.161 0.000 1.155 116 L HN 0.852 nan 8.230 nan 0.000 0.473 117 S N 0.004 115.909 115.700 0.341 0.000 2.554 117 S HA 0.533 5.003 4.470 -0.000 0.000 0.278 117 S C 0.439 175.377 174.600 0.563 0.000 1.242 117 S CA -0.168 58.243 58.200 0.352 0.000 1.051 117 S CB 1.207 64.528 63.200 0.203 0.000 0.986 117 S HN 0.662 nan 8.310 nan 0.000 0.502 118 A N 3.969 127.051 122.820 0.436 0.000 2.545 118 A HA 0.393 4.713 4.320 -0.000 0.000 0.277 118 A C 1.007 178.779 177.584 0.314 0.000 1.301 118 A CA -0.230 51.999 52.037 0.320 0.000 0.935 118 A CB -0.109 18.870 19.000 -0.035 0.000 1.093 118 A HN 0.826 nan 8.150 nan 0.000 0.519 119 K N -0.320 120.237 120.400 0.261 0.000 2.373 119 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 119 K C 0.303 177.017 176.600 0.190 0.000 1.054 119 K CA 0.165 56.595 56.287 0.238 0.000 1.065 119 K CB 0.782 33.377 32.500 0.158 0.000 0.886 119 K HN 0.216 nan 8.250 nan 0.000 0.546 120 S N 1.907 117.670 115.700 0.105 0.000 4.117 120 S HA 0.165 4.635 4.470 -0.000 0.000 0.191 120 S C -0.908 173.613 174.600 -0.132 0.000 1.308 120 S CA 0.212 58.379 58.200 -0.055 0.000 0.906 120 S CB -0.545 62.502 63.200 -0.255 0.000 1.565 120 S HN 0.066 nan 8.310 nan 0.000 0.439 121 F N 1.780 121.832 119.950 0.169 0.000 2.557 121 F HA 0.260 4.787 4.527 -0.000 0.000 0.316 121 F C 0.773 176.623 175.800 0.084 0.000 1.141 121 F CA -1.976 56.119 58.000 0.159 0.000 0.922 121 F CB 1.548 40.634 39.000 0.142 0.000 1.194 121 F HN 0.216 nan 8.300 nan 0.000 0.443 122 D N 0.547 121.115 120.400 0.280 0.000 2.378 122 D HA 0.076 4.716 4.640 -0.000 0.000 0.222 122 D C 1.658 178.029 176.300 0.120 0.000 0.980 122 D CA 1.196 55.286 54.000 0.149 0.000 0.907 122 D CB 0.037 40.899 40.800 0.103 0.000 0.899 122 D HN 0.825 nan 8.370 nan 0.000 0.527 123 G N 0.138 109.018 108.800 0.135 0.000 2.184 123 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.206 123 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.206 123 G C 0.693 175.608 174.900 0.026 0.000 0.995 123 G CA -0.094 45.045 45.100 0.066 0.000 0.651 123 G HN 0.421 nan 8.290 nan 0.000 0.511 124 R N -0.205 120.317 120.500 0.036 0.000 2.617 124 R HA 0.455 4.795 4.340 -0.000 0.000 0.432 124 R C 0.982 177.279 176.300 -0.006 0.000 1.018 124 R CA 0.069 56.169 56.100 -0.001 0.000 1.077 124 R CB 0.690 30.994 30.300 0.006 0.000 1.394 124 R HN 1.366 nan 8.270 nan 0.000 0.608 125 G N 2.008 110.788 108.800 -0.034 0.000 2.370 125 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.295 125 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.295 125 G C -0.718 174.265 174.900 0.137 0.000 1.045 125 G CA -0.112 44.954 45.100 -0.057 0.000 1.199 125 G HN 0.407 nan 8.290 nan 0.000 0.513 126 N N -0.826 118.082 118.700 0.346 0.000 2.324 126 N HA 0.367 5.107 4.740 -0.000 0.000 0.285 126 N C 0.026 175.787 175.510 0.419 0.000 1.076 126 N CA -0.715 52.516 53.050 0.302 0.000 0.864 126 N CB 1.784 40.359 38.487 0.147 0.000 1.632 126 N HN 0.087 nan 8.380 nan 0.000 0.478 127 Y N 2.098 122.451 120.300 0.088 0.000 3.184 127 Y HA 0.267 4.817 4.550 -0.000 0.000 0.213 127 Y C 0.254 176.106 175.900 -0.078 0.000 0.892 127 Y CA 0.275 58.304 58.100 -0.119 0.000 0.931 127 Y CB -0.136 38.252 38.460 -0.119 0.000 1.108 127 Y HN 0.634 nan 8.280 nan 0.000 0.477 128 S N -0.275 115.233 115.700 -0.320 0.000 2.692 128 S HA 0.087 4.557 4.470 -0.000 0.000 0.857 128 S C -0.763 173.453 174.600 -0.640 0.000 0.784 128 S CA 0.220 58.206 58.200 -0.356 0.000 1.577 128 S CB -1.573 61.509 63.200 -0.196 0.000 1.136 128 S HN 0.733 nan 8.310 nan 0.000 0.267 129 M N 1.647 121.018 119.600 -0.383 0.000 2.683 129 M HA 0.909 5.389 4.480 -0.000 0.000 0.274 129 M C -0.119 176.122 176.300 -0.099 0.000 1.272 129 M CA -0.675 54.460 55.300 -0.274 0.000 0.833 129 M CB 1.613 34.070 32.600 -0.238 0.000 1.708 129 M HN 0.712 nan 8.290 nan 0.000 0.463 130 G N -0.003 108.762 108.800 -0.057 0.000 2.537 130 G HA2 0.607 4.567 3.960 -0.000 0.000 0.323 130 G HA3 0.607 4.567 3.960 -0.000 0.000 0.323 130 G C 0.059 174.959 174.900 0.001 0.000 1.207 130 G CA -0.284 44.804 45.100 -0.019 0.000 0.976 130 G HN 1.249 nan 8.290 nan 0.000 0.487 131 V N -3.122 116.801 119.914 0.017 0.000 3.562 131 V HA 0.327 4.447 4.120 -0.000 0.000 0.270 131 V C 0.560 176.648 176.094 -0.010 0.000 1.418 131 V CA 0.238 62.539 62.300 0.001 0.000 1.033 131 V CB -0.672 31.175 31.823 0.041 0.000 0.820 131 V HN 0.852 nan 8.190 nan 0.000 0.441 132 R N 2.352 122.855 120.500 0.004 0.000 2.709 132 R HA -0.197 4.143 4.340 -0.000 0.000 0.275 132 R C 0.121 176.419 176.300 -0.002 0.000 0.947 132 R CA 1.422 57.522 56.100 -0.001 0.000 0.784 132 R CB -2.364 27.933 30.300 -0.005 0.000 2.000 132 R HN 1.110 nan 8.270 nan 0.000 0.517 133 E N 0.071 120.278 120.200 0.011 0.000 7.400 133 E HA -0.187 4.163 4.350 -0.000 0.000 0.205 133 E C 0.523 177.134 176.600 0.018 0.000 0.921 133 E CA 0.414 56.822 56.400 0.015 0.000 1.648 133 E CB 0.196 29.898 29.700 0.004 0.000 0.902 133 E HN 0.626 nan 8.360 nan 0.000 0.268 134 Q N 4.843 124.690 119.800 0.079 0.000 0.771 134 Q HA -0.014 4.326 4.340 -0.000 0.000 0.881 134 Q C 1.956 177.988 176.000 0.053 0.000 0.861 134 Q CA 1.521 57.421 55.803 0.161 0.000 0.879 134 Q CB -0.399 28.539 28.738 0.333 0.000 1.248 134 Q HN 1.012 nan 8.270 nan 0.000 0.173 135 I N -0.368 120.283 120.570 0.134 0.000 4.270 135 I HA -0.416 3.754 4.170 -0.000 0.000 0.084 135 I C 1.821 177.932 176.117 -0.010 0.000 0.554 135 I CA 1.696 63.056 61.300 0.100 0.000 1.128 135 I CB -1.154 36.915 38.000 0.115 0.000 1.004 135 I HN 0.645 nan 8.210 nan 0.000 0.177 136 I N -0.427 120.033 120.570 -0.184 0.000 2.597 136 I HA -0.210 3.960 4.170 -0.000 0.000 0.262 136 I C 0.743 176.603 176.117 -0.428 0.000 1.194 136 I CA 1.490 62.567 61.300 -0.372 0.000 1.437 136 I CB -0.996 36.662 38.000 -0.570 0.000 1.096 136 I HN 0.049 nan 8.210 nan 0.000 0.451 137 F N 2.649 122.580 119.950 -0.032 0.000 2.404 137 F HA 0.350 4.877 4.527 -0.000 0.000 0.358 137 F C -1.295 174.501 175.800 -0.006 0.000 1.120 137 F CA -2.614 55.372 58.000 -0.024 0.000 1.144 137 F CB 0.169 39.178 39.000 0.014 0.000 1.133 137 F HN -0.272 nan 8.300 nan 0.000 0.495 138 P HA -0.200 nan 4.420 nan 0.000 0.216 138 P C 1.192 178.552 177.300 0.099 0.000 1.150 138 P CA 1.369 64.519 63.100 0.082 0.000 0.843 138 P CB 0.253 31.981 31.700 0.047 0.000 0.787 139 E N -1.306 118.965 120.200 0.119 0.000 2.393 139 E HA -0.120 4.230 4.350 -0.000 0.000 0.201 139 E C 0.389 177.035 176.600 0.077 0.000 1.025 139 E CA 0.626 57.076 56.400 0.082 0.000 0.856 139 E CB -0.640 29.098 29.700 0.064 0.000 0.771 139 E HN 0.223 nan 8.360 nan 0.000 0.526 140 I N 1.119 121.755 120.570 0.110 0.000 2.331 140 I HA 0.043 4.213 4.170 -0.000 0.000 0.292 140 I C -0.199 175.974 176.117 0.092 0.000 0.998 140 I CA -0.883 60.473 61.300 0.094 0.000 1.267 140 I CB 1.280 39.354 38.000 0.124 0.000 1.386 140 I HN -0.211 nan 8.210 nan 0.000 0.476 141 D N 5.299 125.738 120.400 0.067 0.000 2.352 141 D HA -0.047 4.593 4.640 -0.000 0.000 0.245 141 D C 0.874 177.226 176.300 0.088 0.000 1.224 141 D CA 0.097 54.141 54.000 0.075 0.000 0.879 141 D CB 0.303 41.130 40.800 0.045 0.000 1.057 141 D HN 0.469 nan 8.370 nan 0.000 0.491 142 Y N 3.481 123.786 120.300 0.009 0.000 2.193 142 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 142 Y C 1.400 177.301 175.900 0.002 0.000 1.166 142 Y CA 1.691 59.794 58.100 0.005 0.000 1.181 142 Y CB 0.358 38.818 38.460 -0.001 0.000 0.976 142 Y HN 0.397 nan 8.280 nan 0.000 0.520 143 D N -0.430 120.046 120.400 0.128 0.000 2.363 143 D HA -0.081 4.559 4.640 -0.000 0.000 0.220 143 D C 1.350 177.637 176.300 -0.022 0.000 0.994 143 D CA 0.758 54.791 54.000 0.055 0.000 0.890 143 D CB 0.088 40.941 40.800 0.088 0.000 0.906 143 D HN 0.362 nan 8.370 nan 0.000 0.530 144 K N 0.695 121.075 120.400 -0.032 0.000 2.374 144 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 144 K C 0.953 177.512 176.600 -0.069 0.000 1.040 144 K CA -0.046 56.218 56.287 -0.038 0.000 1.085 144 K CB 1.004 33.498 32.500 -0.012 0.000 0.873 144 K HN 0.094 nan 8.250 nan 0.000 0.539 145 V N 0.072 119.911 119.914 -0.125 0.000 3.625 145 V HA 0.014 4.134 4.120 -0.000 0.000 0.302 145 V C 0.131 176.151 176.094 -0.124 0.000 1.112 145 V CA 0.542 62.757 62.300 -0.142 0.000 1.173 145 V CB 0.405 32.076 31.823 -0.253 0.000 1.096 145 V HN 0.125 nan 8.190 nan 0.000 0.486 146 D N -0.865 119.474 120.400 -0.102 0.000 2.368 146 D HA 0.328 4.968 4.640 -0.000 0.000 0.305 146 D C 0.268 176.526 176.300 -0.069 0.000 1.143 146 D CA 0.021 53.975 54.000 -0.077 0.000 0.847 146 D CB 0.529 41.297 40.800 -0.054 0.000 1.357 146 D HN 0.741 nan 8.370 nan 0.000 0.526 147 R N -0.253 120.204 120.500 -0.072 0.000 2.765 147 R HA 0.278 4.618 4.340 -0.000 0.000 0.277 147 R C -0.100 176.172 176.300 -0.047 0.000 1.028 147 R CA -0.298 55.769 56.100 -0.054 0.000 0.860 147 R CB 0.489 30.766 30.300 -0.038 0.000 1.270 147 R HN -0.164 nan 8.270 nan 0.000 0.484 148 V N 0.063 119.959 119.914 -0.030 0.000 2.488 148 V HA 0.154 4.274 4.120 -0.000 0.000 0.246 148 V C 1.823 177.917 176.094 0.000 0.000 1.046 148 V CA 1.595 63.888 62.300 -0.012 0.000 1.053 148 V CB -0.850 30.971 31.823 -0.003 0.000 0.679 148 V HN 0.976 nan 8.190 nan 0.000 0.458 149 R N 0.982 121.478 120.500 -0.007 0.000 1.467 149 R HA -0.237 4.103 4.340 -0.000 0.000 0.058 149 R C 1.081 177.384 176.300 0.005 0.000 0.956 149 R CA 2.328 58.425 56.100 -0.005 0.000 1.821 149 R CB -1.808 28.490 30.300 -0.004 0.000 0.298 149 R HN 1.917 nan 8.270 nan 0.000 0.684 150 G N -0.191 108.625 108.800 0.028 0.000 2.825 150 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 150 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 150 G C -0.457 174.466 174.900 0.038 0.000 1.362 150 G CA 0.075 45.201 45.100 0.042 0.000 0.975 150 G HN 0.857 nan 8.290 nan 0.000 0.594 151 L N -1.077 120.187 121.223 0.069 0.000 2.216 151 L HA 1.069 5.409 4.340 -0.000 0.000 0.260 151 L C -0.192 176.701 176.870 0.038 0.000 1.036 151 L CA -1.059 53.806 54.840 0.042 0.000 0.914 151 L CB 1.352 43.441 42.059 0.050 0.000 1.501 151 L HN 0.814 nan 8.230 nan 0.000 0.485 152 D N -0.037 120.372 120.400 0.015 0.000 2.616 152 D HA 0.430 5.070 4.640 -0.000 0.000 0.238 152 D C -0.752 175.549 176.300 0.002 0.000 1.354 152 D CA -0.215 53.791 54.000 0.009 0.000 0.970 152 D CB 1.156 41.943 40.800 -0.022 0.000 1.369 152 D HN 0.538 nan 8.370 nan 0.000 0.585 153 I N -0.276 120.323 120.570 0.048 0.000 2.472 153 I HA 0.677 4.847 4.170 -0.000 0.000 0.290 153 I C 0.447 176.578 176.117 0.023 0.000 1.016 153 I CA -0.644 60.684 61.300 0.048 0.000 1.348 153 I CB 1.442 39.547 38.000 0.175 0.000 1.417 153 I HN 0.368 nan 8.210 nan 0.000 0.521 154 T N 5.801 120.356 114.554 0.003 0.000 2.881 154 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 154 T C -0.740 173.972 174.700 0.020 0.000 1.000 154 T CA -0.593 61.508 62.100 0.003 0.000 0.978 154 T CB 0.540 69.389 68.868 -0.032 0.000 0.997 154 T HN 0.523 nan 8.240 nan 0.000 0.443 155 I N 4.489 125.107 120.570 0.081 0.000 2.304 155 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 155 I C 0.424 176.533 176.117 -0.013 0.000 1.018 155 I CA -0.622 60.674 61.300 -0.007 0.000 1.260 155 I CB 1.624 39.603 38.000 -0.034 0.000 1.390 155 I HN 0.576 nan 8.210 nan 0.000 0.475 156 T N 4.579 119.087 114.554 -0.077 0.000 2.733 156 T HA 0.403 4.753 4.350 -0.000 0.000 0.294 156 T C 0.240 174.886 174.700 -0.090 0.000 0.956 156 T CA -0.506 61.561 62.100 -0.055 0.000 0.987 156 T CB 0.876 69.706 68.868 -0.064 0.000 0.920 156 T HN 0.770 nan 8.240 nan 0.000 0.470 157 T N -1.010 113.514 114.554 -0.050 0.000 2.916 157 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 157 T C 1.379 176.051 174.700 -0.046 0.000 1.064 157 T CA -0.593 61.467 62.100 -0.067 0.000 1.011 157 T CB 1.487 70.323 68.868 -0.053 0.000 1.152 157 T HN 0.424 nan 8.240 nan 0.000 0.510 158 T N -0.687 113.836 114.554 -0.052 0.000 3.163 158 T HA 0.343 4.693 4.350 -0.000 0.000 0.260 158 T C 1.061 175.723 174.700 -0.063 0.000 1.156 158 T CA 0.051 62.121 62.100 -0.051 0.000 1.072 158 T CB -0.865 67.974 68.868 -0.048 0.000 0.937 158 T HN 1.058 nan 8.240 nan 0.000 0.528 159 A N 1.155 123.941 122.820 -0.058 0.000 2.520 159 A HA 0.378 4.698 4.320 -0.000 0.000 0.235 159 A C 1.282 178.815 177.584 -0.085 0.000 1.065 159 A CA -0.251 51.736 52.037 -0.084 0.000 0.764 159 A CB 0.279 19.228 19.000 -0.084 0.000 1.002 159 A HN 0.285 nan 8.150 nan 0.000 0.502 160 K N -0.040 120.296 120.400 -0.107 0.000 2.352 160 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 160 K C 0.010 176.556 176.600 -0.090 0.000 1.038 160 K CA 1.095 57.330 56.287 -0.086 0.000 1.023 160 K CB 0.326 32.776 32.500 -0.084 0.000 0.840 160 K HN 0.811 nan 8.250 nan 0.000 0.519 161 S N -1.031 114.592 115.700 -0.130 0.000 2.541 161 S HA 0.309 4.779 4.470 -0.000 0.000 0.271 161 S C -0.337 174.125 174.600 -0.230 0.000 1.133 161 S CA -0.949 57.164 58.200 -0.143 0.000 0.876 161 S CB 1.696 64.814 63.200 -0.137 0.000 1.105 161 S HN -0.086 nan 8.310 nan 0.000 0.470 162 D N 1.524 121.767 120.400 -0.261 0.000 2.123 162 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 162 D C 1.682 177.679 176.300 -0.505 0.000 0.992 162 D CA 1.929 55.601 54.000 -0.547 0.000 0.833 162 D CB -0.303 40.278 40.800 -0.365 0.000 0.954 162 D HN 0.841 nan 8.370 nan 0.000 0.455 163 E N 1.183 121.233 120.200 -0.251 0.000 2.082 163 E HA -0.313 4.037 4.350 -0.000 0.000 0.215 163 E C 1.740 178.269 176.600 -0.118 0.000 1.048 163 E CA 2.074 58.397 56.400 -0.129 0.000 0.869 163 E CB -0.147 29.520 29.700 -0.055 0.000 0.773 163 E HN 0.421 nan 8.360 nan 0.000 0.466 164 E N -0.598 119.473 120.200 -0.215 0.000 2.028 164 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 164 E C 2.244 178.772 176.600 -0.119 0.000 0.988 164 E CA 0.783 57.051 56.400 -0.220 0.000 0.799 164 E CB -0.538 28.962 29.700 -0.335 0.000 0.755 164 E HN 0.494 nan 8.360 nan 0.000 0.447 165 G N 1.708 110.363 108.800 -0.242 0.000 2.529 165 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 165 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 165 G C 1.568 176.394 174.900 -0.123 0.000 1.177 165 G CA 1.317 46.294 45.100 -0.205 0.000 0.773 165 G HN 0.109 nan 8.290 nan 0.000 0.573 166 R N 0.471 120.729 120.500 -0.402 0.000 2.122 166 R HA -0.130 4.209 4.340 -0.000 0.000 0.236 166 R C 3.044 179.362 176.300 0.030 0.000 1.129 166 R CA 2.109 58.144 56.100 -0.110 0.000 0.925 166 R CB -0.718 29.448 30.300 -0.222 0.000 0.850 166 R HN 0.314 nan 8.270 nan 0.000 0.431 167 A N 0.858 123.716 122.820 0.064 0.000 1.929 167 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 167 A C 2.000 179.718 177.584 0.223 0.000 1.211 167 A CA 1.997 54.138 52.037 0.172 0.000 0.657 167 A CB -0.983 18.226 19.000 0.350 0.000 0.827 167 A HN 0.438 nan 8.150 nan 0.000 0.462 168 L N -0.670 120.697 121.223 0.239 0.000 1.933 168 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 168 L C 2.184 179.332 176.870 0.464 0.000 1.078 168 L CA 2.362 57.398 54.840 0.327 0.000 0.773 168 L CB -0.947 41.282 42.059 0.283 0.000 0.890 168 L HN 0.285 nan 8.230 nan 0.000 0.434 169 L N 0.494 121.967 121.223 0.416 0.000 2.127 169 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 169 L C 2.745 179.987 176.870 0.620 0.000 1.089 169 L CA 1.819 56.948 54.840 0.482 0.000 0.757 169 L CB -1.939 40.022 42.059 -0.163 0.000 0.899 169 L HN 0.449 nan 8.230 nan 0.000 0.434 170 A N -0.303 122.799 122.820 0.470 0.000 1.997 170 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 170 A C 2.405 180.206 177.584 0.362 0.000 1.172 170 A CA 2.011 54.285 52.037 0.395 0.000 0.645 170 A CB -0.714 18.394 19.000 0.181 0.000 0.813 170 A HN 0.414 nan 8.150 nan 0.000 0.454 171 A N -1.821 121.198 122.820 0.331 0.000 2.195 171 A HA 0.485 4.805 4.320 -0.000 0.000 0.210 171 A C 0.367 178.060 177.584 0.183 0.000 1.165 171 A CA -0.289 51.864 52.037 0.194 0.000 0.806 171 A CB -0.142 18.904 19.000 0.076 0.000 0.847 171 A HN 0.320 nan 8.150 nan 0.000 0.482 172 F N 0.811 121.013 119.950 0.421 0.000 2.375 172 F HA 0.246 4.773 4.527 -0.000 0.000 0.333 172 F C 1.119 177.080 175.800 0.269 0.000 1.104 172 F CA -0.911 57.307 58.000 0.363 0.000 1.149 172 F CB 0.515 39.763 39.000 0.414 0.000 1.190 172 F HN 0.086 nan 8.300 nan 0.000 0.533 173 D N 1.324 121.892 120.400 0.280 0.000 2.347 173 D HA -0.339 4.300 4.640 -0.000 0.000 0.189 173 D C 0.795 177.252 176.300 0.263 0.000 1.020 173 D CA 1.526 55.633 54.000 0.178 0.000 0.875 173 D CB -0.755 40.075 40.800 0.049 0.000 0.928 173 D HN 0.432 nan 8.370 nan 0.000 0.454 174 F N 1.369 121.367 119.950 0.080 0.000 1.846 174 F HA -0.236 4.291 4.527 -0.000 0.000 0.449 174 F C -1.389 174.383 175.800 -0.048 0.000 0.817 174 F CA -0.586 57.389 58.000 -0.042 0.000 0.937 174 F CB 0.014 39.025 39.000 0.019 0.000 0.747 174 F HN -0.024 nan 8.300 nan 0.000 0.542 175 P HA -0.142 nan 4.420 nan 0.000 0.203 175 P C 0.261 177.628 177.300 0.111 0.000 0.967 175 P CA 1.922 64.962 63.100 -0.101 0.000 0.946 175 P CB -0.004 31.626 31.700 -0.116 0.000 0.690 176 F N -4.831 115.208 119.950 0.148 0.000 2.183 176 F HA -0.230 4.297 4.527 -0.000 0.000 0.318 176 F C 1.282 177.119 175.800 0.062 0.000 0.132 176 F CA -0.213 57.894 58.000 0.177 0.000 0.912 176 F CB -0.895 38.244 39.000 0.231 0.000 4.135 176 F HN -0.025 nan 8.300 nan 0.000 0.137 177 R N 0.000 120.693 120.500 0.321 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.186 56.100 0.144 0.000 0.921 177 R CB 0.000 30.375 30.300 0.125 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535