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 2qbi_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 AFDFPFRK 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 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.123 52.037 0.143 0.000 0.836 1 A CB 0.000 19.109 19.000 0.181 0.000 0.831 2 K N 0.354 120.804 120.400 0.082 0.000 2.044 2 K HA -0.245 4.075 4.320 0.000 0.000 0.224 2 K C 1.699 178.335 176.600 0.060 0.000 1.056 2 K CA 1.938 58.262 56.287 0.061 0.000 0.962 2 K CB -0.670 31.859 32.500 0.049 0.000 0.730 2 K HN 0.394 nan 8.250 nan 0.000 0.453 3 L N 1.381 122.636 121.223 0.053 0.000 2.109 3 L HA -0.146 4.194 4.340 0.000 0.000 0.207 3 L C 2.616 179.413 176.870 -0.121 0.000 1.086 3 L CA 2.050 56.917 54.840 0.045 0.000 0.760 3 L CB -1.046 41.095 42.059 0.137 0.000 0.910 3 L HN 0.383 nan 8.230 nan 0.000 0.437 4 H N 1.036 119.719 119.070 -0.644 0.000 2.255 4 H HA -0.249 4.307 4.556 0.000 0.000 0.290 4 H C 1.873 176.920 175.328 -0.467 0.000 1.087 4 H CA 2.659 57.964 56.048 -1.238 0.000 1.213 4 H CB -0.228 28.890 29.762 -1.074 0.000 1.349 4 H HN 0.410 nan 8.280 nan 0.000 0.487 5 D N -0.833 119.334 120.400 -0.388 0.000 2.097 5 D HA -0.203 4.437 4.640 0.000 0.000 0.195 5 D C 2.131 178.373 176.300 -0.097 0.000 0.989 5 D CA 1.427 55.245 54.000 -0.303 0.000 0.827 5 D CB -0.932 39.784 40.800 -0.141 0.000 0.966 5 D HN 0.496 nan 8.370 nan 0.000 0.456 6 Y N 0.854 121.113 120.300 -0.067 0.000 2.228 6 Y HA -0.362 4.188 4.550 0.000 0.000 0.285 6 Y C 2.275 178.278 175.900 0.171 0.000 1.178 6 Y CA 1.451 59.590 58.100 0.065 0.000 1.202 6 Y CB -0.361 38.180 38.460 0.136 0.000 0.974 6 Y HN 0.001 nan 8.280 nan 0.000 0.527 7 Y N 1.289 121.706 120.300 0.195 0.000 2.109 7 Y HA -0.152 4.398 4.550 0.000 0.000 0.285 7 Y C 2.565 178.495 175.900 0.050 0.000 1.131 7 Y CA 2.256 60.523 58.100 0.279 0.000 1.121 7 Y CB -0.901 37.703 38.460 0.239 0.000 0.987 7 Y HN 0.020 nan 8.280 nan 0.000 0.495 8 K N 0.603 120.760 120.400 -0.405 0.000 2.032 8 K HA -0.181 4.139 4.320 0.000 0.000 0.209 8 K C 1.345 177.757 176.600 -0.312 0.000 1.048 8 K CA 2.137 58.133 56.287 -0.485 0.000 0.927 8 K CB -0.633 31.648 32.500 -0.365 0.000 0.712 8 K HN 0.439 nan 8.250 nan 0.000 0.441 9 D N 0.802 121.060 120.400 -0.236 0.000 2.074 9 D HA -0.162 4.478 4.640 0.000 0.000 0.221 9 D C 1.891 178.052 176.300 -0.230 0.000 0.972 9 D CA 0.652 54.532 54.000 -0.199 0.000 0.901 9 D CB -0.696 40.005 40.800 -0.165 0.000 1.047 9 D HN 0.251 nan 8.370 nan 0.000 0.453 10 E N 1.343 121.336 120.200 -0.345 0.000 2.021 10 E HA -0.112 4.238 4.350 0.000 0.000 0.200 10 E C 1.249 177.692 176.600 -0.261 0.000 1.015 10 E CA 0.639 56.796 56.400 -0.404 0.000 0.824 10 E CB -0.279 28.883 29.700 -0.897 0.000 0.762 10 E HN 0.001 nan 8.360 nan 0.000 0.454 11 V N 0.173 119.964 119.914 -0.205 0.000 3.857 11 V HA -0.084 4.036 4.120 0.000 0.000 0.275 11 V C 2.171 178.212 176.094 -0.088 0.000 0.992 11 V CA 0.510 62.807 62.300 -0.005 0.000 0.998 11 V CB 0.511 32.552 31.823 0.362 0.000 1.234 11 V HN 0.413 nan 8.190 nan 0.000 0.438 12 V N -1.013 118.885 119.914 -0.027 0.000 0.609 12 V HA -0.463 3.657 4.120 0.000 0.000 0.092 12 V C 2.102 178.197 176.094 0.003 0.000 1.683 12 V CA 2.923 65.174 62.300 -0.081 0.000 3.346 12 V CB -1.943 29.698 31.823 -0.303 0.000 0.626 12 V HN 1.070 nan 8.190 nan 0.000 0.642 13 K N 1.287 121.657 120.400 -0.050 0.000 2.097 13 K HA -0.161 4.159 4.320 0.000 0.000 0.206 13 K C 1.884 178.473 176.600 -0.017 0.000 1.049 13 K CA 2.037 58.305 56.287 -0.032 0.000 0.933 13 K CB -0.348 32.117 32.500 -0.059 0.000 0.717 13 K HN 0.522 nan 8.250 nan 0.000 0.442 14 K N 1.759 122.149 120.400 -0.018 0.000 2.032 14 K HA -0.125 4.195 4.320 0.000 0.000 0.209 14 K C 1.997 178.603 176.600 0.010 0.000 1.048 14 K CA 1.745 58.022 56.287 -0.016 0.000 0.927 14 K CB -0.269 32.224 32.500 -0.012 0.000 0.712 14 K HN 0.360 nan 8.250 nan 0.000 0.441 15 L N 0.106 121.387 121.223 0.097 0.000 2.156 15 L HA -0.097 4.243 4.340 0.000 0.000 0.208 15 L C 2.636 179.534 176.870 0.047 0.000 1.095 15 L CA 0.469 55.433 54.840 0.206 0.000 0.770 15 L CB -0.522 41.785 42.059 0.414 0.000 0.914 15 L HN 0.026 nan 8.230 nan 0.000 0.439 16 M N 0.425 120.062 119.600 0.061 0.000 2.213 16 M HA -0.107 4.373 4.480 0.000 0.000 0.263 16 M C 2.286 178.549 176.300 -0.063 0.000 1.062 16 M CA 2.104 57.415 55.300 0.018 0.000 1.105 16 M CB -1.287 31.343 32.600 0.050 0.000 1.385 16 M HN 0.493 nan 8.290 nan 0.000 0.417 17 T N -3.620 110.893 114.554 -0.068 0.000 3.044 17 T HA 0.101 4.451 4.350 0.000 0.000 0.250 17 T C 1.610 176.226 174.700 -0.141 0.000 1.081 17 T CA 0.153 62.201 62.100 -0.088 0.000 1.040 17 T CB 0.582 69.408 68.868 -0.069 0.000 0.962 17 T HN 0.186 nan 8.240 nan 0.000 0.506 18 E N 1.157 121.245 120.200 -0.187 0.000 2.041 18 E HA 0.166 4.516 4.350 0.000 0.000 0.202 18 E C 1.402 177.750 176.600 -0.420 0.000 0.945 18 E CA 0.542 56.741 56.400 -0.336 0.000 0.878 18 E CB -0.250 29.190 29.700 -0.434 0.000 0.886 18 E HN 0.514 nan 8.360 nan 0.000 0.487 19 F N 1.278 121.018 119.950 -0.349 0.000 2.546 19 F HA -0.034 4.493 4.527 0.000 0.000 0.298 19 F C 0.786 176.276 175.800 -0.517 0.000 1.120 19 F CA 0.792 58.522 58.000 -0.450 0.000 1.456 19 F CB -0.595 38.011 39.000 -0.658 0.000 1.088 19 F HN 0.181 nan 8.300 nan 0.000 0.572 20 N N 0.116 118.609 118.700 -0.345 0.000 2.525 20 N HA -0.261 4.479 4.740 0.000 0.000 0.283 20 N C -1.461 173.954 175.510 -0.158 0.000 1.259 20 N CA 0.161 53.086 53.050 -0.208 0.000 0.689 20 N CB -1.419 37.006 38.487 -0.103 0.000 0.899 20 N HN 0.170 nan 8.380 nan 0.000 0.541 21 Y N 1.840 122.191 120.300 0.085 0.000 2.313 21 Y HA 0.277 4.827 4.550 0.000 0.000 0.332 21 Y C 1.796 177.719 175.900 0.037 0.000 1.071 21 Y CA -0.938 57.198 58.100 0.060 0.000 1.169 21 Y CB 0.736 39.231 38.460 0.057 0.000 1.192 21 Y HN 0.504 nan 8.280 nan 0.000 0.487 22 N N 0.042 118.858 118.700 0.193 0.000 2.309 22 N HA -0.115 4.625 4.740 0.000 0.000 0.182 22 N C 0.225 175.788 175.510 0.090 0.000 1.018 22 N CA 0.546 53.660 53.050 0.107 0.000 0.876 22 N CB 0.230 38.764 38.487 0.079 0.000 0.972 22 N HN 0.358 nan 8.380 nan 0.000 0.434 23 S N -0.652 115.110 115.700 0.103 0.000 2.526 23 S HA 0.309 4.779 4.470 0.000 0.000 0.293 23 S C 0.516 175.157 174.600 0.068 0.000 1.092 23 S CA -0.819 57.419 58.200 0.064 0.000 0.980 23 S CB 1.966 65.187 63.200 0.035 0.000 1.048 23 S HN -0.016 nan 8.310 nan 0.000 0.483 24 V N 5.316 125.259 119.914 0.048 0.000 2.720 24 V HA 0.038 4.158 4.120 0.000 0.000 0.256 24 V C 1.156 177.267 176.094 0.027 0.000 1.082 24 V CA 1.659 63.983 62.300 0.040 0.000 1.101 24 V CB -0.422 31.409 31.823 0.013 0.000 0.693 24 V HN 0.852 nan 8.190 nan 0.000 0.479 25 M N 0.787 120.396 119.600 0.016 0.000 3.709 25 M HA 0.284 4.764 4.480 0.000 0.000 0.202 25 M C 0.578 176.854 176.300 -0.040 0.000 1.360 25 M CA 0.476 55.779 55.300 0.005 0.000 1.600 25 M CB -0.023 32.582 32.600 0.009 0.000 1.061 25 M HN 0.363 nan 8.290 nan 0.000 0.575 26 Q N 0.048 119.796 119.800 -0.087 0.000 2.439 26 Q HA 0.154 4.494 4.340 0.000 0.000 0.193 26 Q C -0.268 175.510 176.000 -0.370 0.000 0.724 26 Q CA 0.634 56.274 55.803 -0.271 0.000 0.919 26 Q CB 0.340 28.842 28.738 -0.393 0.000 1.289 26 Q HN 0.274 nan 8.270 nan 0.000 0.440 27 V N 2.901 122.687 119.914 -0.212 0.000 2.798 27 V HA 0.024 4.144 4.120 0.000 0.000 0.295 27 V C -2.284 173.869 176.094 0.099 0.000 1.066 27 V CA -0.554 61.766 62.300 0.032 0.000 1.244 27 V CB -1.072 30.893 31.823 0.235 0.000 0.829 27 V HN 0.105 nan 8.190 nan 0.000 0.464 28 P HA 0.035 nan 4.420 nan 0.000 0.242 28 P C 0.082 177.445 177.300 0.105 0.000 1.116 28 P CA 0.592 63.706 63.100 0.023 0.000 0.954 28 P CB 0.068 31.762 31.700 -0.010 0.000 0.908 29 R N 1.829 122.385 120.500 0.093 0.000 2.652 29 R HA 0.377 4.717 4.340 0.000 0.000 0.272 29 R C -0.045 176.189 176.300 -0.110 0.000 1.162 29 R CA -0.708 55.382 56.100 -0.017 0.000 1.199 29 R CB -0.083 30.317 30.300 0.168 0.000 1.166 29 R HN 0.107 nan 8.270 nan 0.000 0.597 30 V N 0.959 120.772 119.914 -0.168 0.000 2.461 30 V HA 0.185 4.305 4.120 0.000 0.000 0.275 30 V C -0.005 175.920 176.094 -0.280 0.000 1.047 30 V CA -0.331 61.818 62.300 -0.252 0.000 0.955 30 V CB 1.084 32.645 31.823 -0.438 0.000 0.988 30 V HN 0.623 nan 8.190 nan 0.000 0.471 31 E N 6.398 126.460 120.200 -0.229 0.000 2.546 31 E HA 0.278 4.628 4.350 0.000 0.000 0.227 31 E C -0.099 176.375 176.600 -0.211 0.000 1.009 31 E CA -0.761 55.524 56.400 -0.192 0.000 0.813 31 E CB 0.171 29.811 29.700 -0.100 0.000 1.269 31 E HN 0.610 nan 8.360 nan 0.000 0.432 32 K N 2.953 123.168 120.400 -0.308 0.000 5.839 32 K HA -0.240 4.080 4.320 0.000 0.000 0.640 32 K C -0.930 175.557 176.600 -0.188 0.000 2.290 32 K CA 0.798 56.921 56.287 -0.273 0.000 1.667 32 K CB -1.012 31.364 32.500 -0.206 0.000 1.869 32 K HN 0.537 nan 8.250 nan 0.000 0.270 33 I N 3.313 123.776 120.570 -0.180 0.000 3.004 33 I HA -0.009 4.161 4.170 0.000 0.000 0.287 33 I C 2.102 178.139 176.117 -0.133 0.000 1.144 33 I CA 1.007 62.253 61.300 -0.090 0.000 1.353 33 I CB 0.929 38.903 38.000 -0.043 0.000 1.417 33 I HN 0.942 nan 8.210 nan 0.000 0.602 34 T N 0.837 115.336 114.554 -0.092 0.000 3.138 34 T HA 0.422 4.772 4.350 0.000 0.000 0.245 34 T C 0.413 175.042 174.700 -0.118 0.000 0.982 34 T CA -0.318 61.724 62.100 -0.097 0.000 1.134 34 T CB -0.178 68.664 68.868 -0.043 0.000 1.032 34 T HN 0.349 nan 8.240 nan 0.000 0.442 35 L N 1.454 122.629 121.223 -0.080 0.000 0.586 35 L HA -0.195 4.145 4.340 0.000 0.000 0.356 35 L C 0.553 177.397 176.870 -0.042 0.000 1.004 35 L CA 0.548 55.346 54.840 -0.069 0.000 1.223 35 L CB -0.613 41.350 42.059 -0.161 0.000 0.012 35 L HN 0.618 nan 8.230 nan 0.000 0.092 36 N N 1.319 120.010 118.700 -0.015 0.000 2.801 36 N HA 0.112 4.852 4.740 0.000 0.000 0.280 36 N C 0.464 175.971 175.510 -0.005 0.000 0.835 36 N CA 0.470 53.514 53.050 -0.011 0.000 1.145 36 N CB 0.313 38.800 38.487 -0.000 0.000 1.516 36 N HN 0.633 nan 8.380 nan 0.000 1.122 37 M N 1.057 120.663 119.600 0.010 0.000 2.573 37 M HA -0.107 4.373 4.480 0.000 0.000 0.184 37 M C -0.724 175.575 176.300 -0.000 0.000 0.953 37 M CA 0.625 55.933 55.300 0.013 0.000 0.592 37 M CB -1.183 31.429 32.600 0.020 0.000 1.151 37 M HN 0.380 nan 8.290 nan 0.000 0.850 38 G N 1.593 110.391 108.800 -0.004 0.000 3.064 38 G HA2 0.389 4.349 3.960 0.000 0.000 0.286 38 G HA3 0.389 4.349 3.960 0.000 0.000 0.286 38 G C 0.575 175.462 174.900 -0.022 0.000 0.834 38 G CA 0.031 45.123 45.100 -0.012 0.000 1.856 38 G HN 0.601 nan 8.290 nan 0.000 0.559 39 V N 2.741 122.643 119.914 -0.020 0.000 2.720 39 V HA 0.125 4.245 4.120 0.000 0.000 0.256 39 V C 2.190 178.259 176.094 -0.042 0.000 1.082 39 V CA 2.357 64.641 62.300 -0.027 0.000 1.101 39 V CB -0.844 30.966 31.823 -0.021 0.000 0.693 39 V HN 1.111 nan 8.190 nan 0.000 0.479 40 G N -0.371 108.405 108.800 -0.040 0.000 2.611 40 G HA2 -0.387 3.573 3.960 0.000 0.000 0.301 40 G HA3 -0.387 3.573 3.960 0.000 0.000 0.301 40 G C 0.430 175.307 174.900 -0.038 0.000 1.233 40 G CA 0.680 45.752 45.100 -0.046 0.000 0.993 40 G HN 0.548 nan 8.290 nan 0.000 0.553 41 E N -1.731 118.443 120.200 -0.044 0.000 3.673 41 E HA -0.367 3.983 4.350 0.000 0.000 0.332 41 E C 2.208 178.796 176.600 -0.021 0.000 1.360 41 E CA 3.869 60.255 56.400 -0.023 0.000 1.757 41 E CB -1.765 27.915 29.700 -0.033 0.000 1.646 41 E HN 2.628 nan 8.360 nan 0.000 0.353 42 A N 0.303 123.089 122.820 -0.057 0.000 1.346 42 A HA -0.422 3.898 4.320 0.000 0.000 0.342 42 A C 1.730 179.236 177.584 -0.129 0.000 1.689 42 A CA 4.019 55.991 52.037 -0.110 0.000 1.090 42 A CB -2.121 16.773 19.000 -0.176 0.000 1.472 42 A HN 1.028 nan 8.150 nan 0.000 0.721 43 I N 0.139 120.594 120.570 -0.192 0.000 2.191 43 I HA -0.260 3.910 4.170 0.000 0.000 0.248 43 I C 2.406 178.489 176.117 -0.056 0.000 1.061 43 I CA 3.252 64.464 61.300 -0.146 0.000 1.329 43 I CB -0.576 37.418 38.000 -0.011 0.000 1.024 43 I HN 1.085 nan 8.210 nan 0.000 0.423 44 A N -0.499 122.304 122.820 -0.029 0.000 1.824 44 A HA -0.195 4.125 4.320 0.000 0.000 0.215 44 A C 2.173 179.742 177.584 -0.026 0.000 1.244 44 A CA 1.922 53.950 52.037 -0.015 0.000 0.604 44 A CB -1.251 17.746 19.000 -0.004 0.000 0.900 44 A HN 0.526 nan 8.150 nan 0.000 0.455 45 D N -2.167 118.216 120.400 -0.029 0.000 2.183 45 D HA -0.004 4.636 4.640 0.000 0.000 0.205 45 D C 0.934 177.210 176.300 -0.040 0.000 0.962 45 D CA 1.162 55.145 54.000 -0.029 0.000 0.849 45 D CB 0.044 40.830 40.800 -0.024 0.000 0.978 45 D HN 0.454 nan 8.370 nan 0.000 0.488 46 K N -1.795 118.573 120.400 -0.053 0.000 3.658 46 K HA -0.302 4.018 4.320 0.000 0.000 0.372 46 K C 1.496 178.066 176.600 -0.050 0.000 0.598 46 K CA 1.755 58.004 56.287 -0.064 0.000 1.635 46 K CB -1.033 31.427 32.500 -0.066 0.000 1.178 46 K HN 0.055 nan 8.250 nan 0.000 0.470 47 K N 1.481 121.858 120.400 -0.038 0.000 2.167 47 K HA 0.044 4.364 4.320 0.000 0.000 0.203 47 K C 1.906 178.489 176.600 -0.028 0.000 1.052 47 K CA 1.303 57.572 56.287 -0.031 0.000 0.956 47 K CB -0.140 32.345 32.500 -0.025 0.000 0.735 47 K HN 0.515 nan 8.250 nan 0.000 0.451 48 L N -0.721 120.485 121.223 -0.028 0.000 2.261 48 L HA -0.114 4.226 4.340 0.000 0.000 0.216 48 L C 1.913 178.768 176.870 -0.025 0.000 1.114 48 L CA 1.153 55.978 54.840 -0.024 0.000 0.777 48 L CB -0.554 41.491 42.059 -0.024 0.000 0.910 48 L HN 0.094 nan 8.230 nan 0.000 0.440 49 L N 1.788 122.992 121.223 -0.032 0.000 2.007 49 L HA -0.165 4.175 4.340 0.000 0.000 0.205 49 L C 2.359 179.212 176.870 -0.027 0.000 1.073 49 L CA 2.534 57.355 54.840 -0.032 0.000 0.744 49 L CB -1.058 40.975 42.059 -0.043 0.000 0.898 49 L HN 0.587 nan 8.230 nan 0.000 0.435 50 D N -1.059 119.324 120.400 -0.029 0.000 2.263 50 D HA -0.228 4.412 4.640 0.000 0.000 0.208 50 D C 1.468 177.755 176.300 -0.021 0.000 0.971 50 D CA 1.190 55.174 54.000 -0.026 0.000 0.867 50 D CB -0.486 40.298 40.800 -0.027 0.000 0.929 50 D HN 0.573 nan 8.370 nan 0.000 0.492 51 N N 1.278 119.966 118.700 -0.019 0.000 2.051 51 N HA -0.078 4.662 4.740 0.000 0.000 0.192 51 N C 2.160 177.664 175.510 -0.008 0.000 1.049 51 N CA 1.216 54.257 53.050 -0.014 0.000 0.845 51 N CB -0.170 38.309 38.487 -0.013 0.000 1.031 51 N HN 0.135 nan 8.380 nan 0.000 0.425 52 A N 1.181 123.997 122.820 -0.007 0.000 1.978 52 A HA -0.100 4.220 4.320 0.000 0.000 0.220 52 A C 2.221 179.804 177.584 -0.002 0.000 1.170 52 A CA 1.785 53.823 52.037 0.002 0.000 0.636 52 A CB -0.829 18.169 19.000 -0.002 0.000 0.810 52 A HN 0.406 nan 8.150 nan 0.000 0.448 53 A N 0.053 122.865 122.820 -0.013 0.000 1.824 53 A HA 0.149 4.469 4.320 0.000 0.000 0.215 53 A C 2.570 180.142 177.584 -0.021 0.000 1.209 53 A CA 2.340 54.365 52.037 -0.020 0.000 0.614 53 A CB -1.418 17.567 19.000 -0.024 0.000 0.852 53 A HN 1.224 nan 8.150 nan 0.000 0.447 54 A N -0.494 122.313 122.820 -0.021 0.000 1.986 54 A HA -0.261 4.059 4.320 0.000 0.000 0.220 54 A C 1.737 179.310 177.584 -0.018 0.000 1.171 54 A CA 2.412 54.435 52.037 -0.023 0.000 0.640 54 A CB -0.949 18.037 19.000 -0.024 0.000 0.811 54 A HN 0.577 nan 8.150 nan 0.000 0.451 55 D N -0.910 119.488 120.400 -0.004 0.000 2.117 55 D HA -0.113 4.527 4.640 0.000 0.000 0.197 55 D C 1.768 178.085 176.300 0.027 0.000 0.987 55 D CA 0.740 54.753 54.000 0.021 0.000 0.829 55 D CB -0.041 40.784 40.800 0.041 0.000 0.961 55 D HN 0.255 nan 8.370 nan 0.000 0.460 56 L N 0.305 121.533 121.223 0.008 0.000 2.156 56 L HA 0.107 4.447 4.340 0.000 0.000 0.208 56 L C 1.937 178.776 176.870 -0.052 0.000 1.095 56 L CA 1.110 55.941 54.840 -0.014 0.000 0.770 56 L CB -1.064 40.981 42.059 -0.024 0.000 0.914 56 L HN -0.016 nan 8.230 nan 0.000 0.439 57 A N -1.084 121.709 122.820 -0.045 0.000 2.209 57 A HA 0.108 4.428 4.320 0.000 0.000 0.212 57 A C 2.248 179.798 177.584 -0.057 0.000 1.158 57 A CA 1.157 53.162 52.037 -0.054 0.000 0.742 57 A CB -0.379 18.595 19.000 -0.043 0.000 0.790 57 A HN 0.459 nan 8.150 nan 0.000 0.472 58 A N 0.219 123.005 122.820 -0.057 0.000 1.901 58 A HA 0.165 4.485 4.320 0.000 0.000 0.210 58 A C 1.873 179.391 177.584 -0.110 0.000 1.208 58 A CA 0.970 52.967 52.037 -0.067 0.000 0.644 58 A CB -0.433 18.538 19.000 -0.049 0.000 0.863 58 A HN 0.444 nan 8.150 nan 0.000 0.454 59 I N 0.847 121.318 120.570 -0.166 0.000 2.493 59 I HA -0.083 4.087 4.170 0.000 0.000 0.254 59 I C 0.713 176.768 176.117 -0.103 0.000 1.160 59 I CA 1.019 62.145 61.300 -0.290 0.000 1.445 59 I CB -0.277 37.476 38.000 -0.411 0.000 1.086 59 I HN 0.325 nan 8.210 nan 0.000 0.433 60 S N 0.144 115.779 115.700 -0.108 0.000 2.594 60 S HA 0.533 5.003 4.470 0.000 0.000 0.296 60 S C 0.670 175.224 174.600 -0.077 0.000 1.124 60 S CA -0.389 57.749 58.200 -0.103 0.000 1.011 60 S CB 1.603 64.684 63.200 -0.198 0.000 1.016 60 S HN 0.231 nan 8.310 nan 0.000 0.485 61 G N 1.744 110.513 108.800 -0.052 0.000 2.535 61 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 61 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 61 G C 0.720 175.591 174.900 -0.048 0.000 1.122 61 G CA 0.389 45.464 45.100 -0.042 0.000 0.769 61 G HN 0.881 nan 8.290 nan 0.000 0.549 62 Q N 0.435 120.197 119.800 -0.064 0.000 2.306 62 Q HA 0.258 4.598 4.340 0.000 0.000 0.241 62 Q C -0.399 175.563 176.000 -0.063 0.000 0.948 62 Q CA -0.631 55.134 55.803 -0.063 0.000 0.886 62 Q CB 1.287 29.979 28.738 -0.078 0.000 1.227 62 Q HN 0.122 nan 8.270 nan 0.000 0.457 63 K N 2.750 123.119 120.400 -0.052 0.000 2.402 63 K HA 0.187 4.507 4.320 0.000 0.000 0.285 63 K C -2.181 174.387 176.600 -0.052 0.000 1.054 63 K CA -1.288 54.970 56.287 -0.047 0.000 1.001 63 K CB 0.133 32.610 32.500 -0.038 0.000 0.946 63 K HN 0.397 nan 8.250 nan 0.000 0.473 64 P HA -0.066 nan 4.420 nan 0.000 0.269 64 P C -1.102 176.172 177.300 -0.044 0.000 1.209 64 P CA -0.346 62.721 63.100 -0.053 0.000 0.776 64 P CB 0.448 32.120 31.700 -0.047 0.000 0.876 65 L N 4.654 125.850 121.223 -0.045 0.000 2.287 65 L HA 0.358 4.698 4.340 0.000 0.000 0.280 65 L C -0.232 176.620 176.870 -0.030 0.000 1.055 65 L CA -0.447 54.372 54.840 -0.036 0.000 0.863 65 L CB -0.354 41.682 42.059 -0.038 0.000 1.245 65 L HN 0.319 nan 8.230 nan 0.000 0.432 66 I N 5.668 126.222 120.570 -0.027 0.000 2.691 66 I HA 0.032 4.202 4.170 0.000 0.000 0.288 66 I C 0.717 176.824 176.117 -0.017 0.000 1.143 66 I CA -0.016 61.271 61.300 -0.023 0.000 1.364 66 I CB 0.182 38.168 38.000 -0.025 0.000 1.435 66 I HN 0.865 nan 8.210 nan 0.000 0.551 67 T N 4.501 119.047 114.554 -0.013 0.000 2.619 67 T HA 0.213 4.563 4.350 0.000 0.000 0.330 67 T C 0.077 174.780 174.700 0.006 0.000 1.037 67 T CA -0.177 61.920 62.100 -0.004 0.000 1.005 67 T CB 1.027 69.894 68.868 -0.002 0.000 1.084 67 T HN 0.611 nan 8.240 nan 0.000 0.521 68 K N -1.356 119.054 120.400 0.018 0.000 2.430 68 K HA 0.740 5.060 4.320 0.000 0.000 0.268 68 K C -0.699 175.934 176.600 0.055 0.000 1.043 68 K CA -0.427 55.883 56.287 0.038 0.000 0.899 68 K CB 1.800 34.320 32.500 0.032 0.000 1.472 68 K HN 0.960 nan 8.250 nan 0.000 0.451 69 A N 0.724 123.597 122.820 0.088 0.000 2.304 69 A HA 0.480 4.800 4.320 0.000 0.000 0.271 69 A C 0.356 177.969 177.584 0.048 0.000 1.091 69 A CA 0.032 52.117 52.037 0.080 0.000 0.812 69 A CB 0.732 19.802 19.000 0.116 0.000 1.056 69 A HN 0.671 nan 8.150 nan 0.000 0.489 70 R N 0.094 120.613 120.500 0.032 0.000 1.792 70 R HA 0.172 4.512 4.340 0.000 0.000 0.139 70 R C 1.807 178.115 176.300 0.014 0.000 2.091 70 R CA 0.517 56.630 56.100 0.022 0.000 1.697 70 R CB -0.564 29.747 30.300 0.019 0.000 1.340 70 R HN 0.796 nan 8.270 nan 0.000 0.481 71 K N 0.945 121.350 120.400 0.009 0.000 2.360 71 K HA -0.138 4.182 4.320 0.000 0.000 0.201 71 K C 0.897 177.491 176.600 -0.009 0.000 1.046 71 K CA 1.696 57.984 56.287 0.001 0.000 0.940 71 K CB -0.033 32.468 32.500 0.000 0.000 0.748 71 K HN 0.460 nan 8.250 nan 0.000 0.465 72 S N -1.412 114.278 115.700 -0.016 0.000 3.686 72 S HA -0.219 4.251 4.470 0.000 0.000 0.247 72 S C 0.209 174.768 174.600 -0.069 0.000 1.674 72 S CA 1.290 59.461 58.200 -0.048 0.000 3.746 72 S CB -1.755 61.428 63.200 -0.029 0.000 0.692 72 S HN 0.148 nan 8.310 nan 0.000 0.466 73 V N 3.300 123.185 119.914 -0.048 0.000 2.726 73 V HA 0.427 4.547 4.120 0.000 0.000 0.304 73 V C 0.674 176.735 176.094 -0.055 0.000 1.115 73 V CA 0.935 63.202 62.300 -0.054 0.000 1.264 73 V CB -0.277 31.520 31.823 -0.044 0.000 0.867 73 V HN 1.493 nan 8.190 nan 0.000 0.498 74 A N 3.682 126.455 122.820 -0.079 0.000 2.594 74 A HA 0.691 5.011 4.320 0.000 0.000 0.296 74 A C 0.929 178.351 177.584 -0.271 0.000 1.061 74 A CA -0.084 51.886 52.037 -0.111 0.000 0.689 74 A CB 1.112 20.185 19.000 0.122 0.000 1.280 74 A HN 1.004 nan 8.150 nan 0.000 0.406 75 G N 0.095 108.548 108.800 -0.578 0.000 2.462 75 G HA2 0.033 3.993 3.960 0.000 0.000 0.220 75 G HA3 0.033 3.993 3.960 0.000 0.000 0.220 75 G C 0.838 175.438 174.900 -0.501 0.000 1.121 75 G CA 1.849 46.602 45.100 -0.579 0.000 0.758 75 G HN 0.577 nan 8.290 nan 0.000 0.559 76 F N 0.222 120.144 119.950 -0.046 0.000 2.281 76 F HA 0.541 5.068 4.527 0.000 0.000 0.257 76 F C 1.831 177.592 175.800 -0.064 0.000 1.220 76 F CA 0.722 58.699 58.000 -0.040 0.000 1.038 76 F CB -0.445 38.535 39.000 -0.032 0.000 1.015 76 F HN -0.034 nan 8.300 nan 0.000 0.560 77 K N -0.815 119.694 120.400 0.181 0.000 4.110 77 K HA 0.478 4.798 4.320 0.000 0.000 0.278 77 K C -1.017 175.394 176.600 -0.316 0.000 1.347 77 K CA -0.332 55.924 56.287 -0.051 0.000 1.625 77 K CB -0.384 32.125 32.500 0.017 0.000 2.825 77 K HN 0.177 nan 8.250 nan 0.000 0.700 78 I N 1.049 121.006 120.570 -1.021 0.000 8.975 78 I HA -0.237 3.933 4.170 0.000 0.000 0.126 78 I C -1.258 174.395 176.117 -0.773 0.000 1.857 78 I CA 1.231 61.641 61.300 -1.484 0.000 2.051 78 I CB -0.357 37.352 38.000 -0.485 0.000 3.917 78 I HN 0.525 nan 8.210 nan 0.000 0.173 79 R N 3.911 124.130 120.500 -0.467 0.000 2.510 79 R HA 0.549 4.889 4.340 0.000 0.000 0.287 79 R C 0.272 176.640 176.300 0.114 0.000 1.084 79 R CA -0.883 55.214 56.100 -0.006 0.000 0.934 79 R CB 1.659 32.054 30.300 0.158 0.000 1.201 79 R HN 0.581 nan 8.270 nan 0.000 0.431 80 Q N 1.778 121.609 119.800 0.052 0.000 2.741 80 Q HA -0.376 3.964 4.340 0.000 0.000 0.469 80 Q C 1.440 177.494 176.000 0.091 0.000 0.526 80 Q CA 2.966 58.804 55.803 0.058 0.000 1.025 80 Q CB -1.355 27.412 28.738 0.048 0.000 1.575 80 Q HN 0.890 nan 8.270 nan 0.000 1.119 81 G N -1.437 107.423 108.800 0.100 0.000 2.771 81 G HA2 -0.262 3.698 3.960 0.000 0.000 0.214 81 G HA3 -0.262 3.698 3.960 0.000 0.000 0.214 81 G C -0.254 174.742 174.900 0.161 0.000 1.331 81 G CA 0.758 45.914 45.100 0.093 0.000 0.812 81 G HN 0.821 nan 8.290 nan 0.000 0.628 82 Y N 1.176 121.476 120.300 0.001 0.000 2.783 82 Y HA -0.129 4.421 4.550 -0.000 0.000 0.143 82 Y C -1.899 173.996 175.900 -0.009 0.000 1.735 82 Y CA -0.210 57.889 58.100 -0.001 0.000 1.154 82 Y CB -0.887 37.577 38.460 0.007 0.000 1.768 82 Y HN 0.180 nan 8.280 nan 0.000 0.305 83 P HA 0.132 nan 4.420 nan 0.000 0.267 83 P C 0.458 177.768 177.300 0.017 0.000 1.200 83 P CA 0.632 63.724 63.100 -0.012 0.000 0.772 83 P CB 0.716 32.378 31.700 -0.063 0.000 0.855 84 I N -0.296 120.286 120.570 0.019 0.000 4.317 84 I HA 0.289 4.459 4.170 0.000 0.000 0.289 84 I C 1.122 177.235 176.117 -0.007 0.000 1.164 84 I CA 0.308 61.618 61.300 0.017 0.000 1.312 84 I CB 0.445 38.464 38.000 0.032 0.000 1.569 84 I HN 0.464 nan 8.210 nan 0.000 0.450 85 G N 0.287 109.083 108.800 -0.007 0.000 2.947 85 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 85 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 85 G C -1.546 173.344 174.900 -0.016 0.000 1.243 85 G CA -0.073 45.019 45.100 -0.013 0.000 0.802 85 G HN 0.223 nan 8.290 nan 0.000 0.560 86 C N 0.367 119.656 119.300 -0.018 0.000 3.309 86 C HA 0.492 4.952 4.460 0.000 0.000 0.335 86 C C 1.006 175.977 174.990 -0.032 0.000 1.018 86 C CA -1.146 57.856 59.018 -0.025 0.000 1.326 86 C CB -0.027 27.697 27.740 -0.027 0.000 1.752 86 C HN 1.083 nan 8.230 nan 0.000 0.567 87 K N 1.701 122.080 120.400 -0.034 0.000 1.972 87 K HA -0.007 4.313 4.320 0.000 0.000 0.227 87 K C 0.533 177.091 176.600 -0.069 0.000 1.046 87 K CA 1.783 58.044 56.287 -0.044 0.000 1.013 87 K CB -0.685 31.791 32.500 -0.041 0.000 0.741 87 K HN 1.232 nan 8.250 nan 0.000 0.446 88 V N 1.802 121.669 119.914 -0.078 0.000 5.979 88 V HA -0.208 3.912 4.120 0.000 0.000 0.296 88 V C 0.437 176.442 176.094 -0.148 0.000 0.582 88 V CA 0.594 62.830 62.300 -0.106 0.000 0.932 88 V CB -2.953 28.802 31.823 -0.113 0.000 1.005 88 V HN 0.825 nan 8.190 nan 0.000 0.511 89 T N 1.550 116.025 114.554 -0.132 0.000 2.640 89 T HA 0.594 4.944 4.350 0.000 0.000 0.316 89 T C 0.080 174.657 174.700 -0.205 0.000 1.036 89 T CA -0.507 61.498 62.100 -0.157 0.000 1.009 89 T CB 1.308 70.104 68.868 -0.119 0.000 1.017 89 T HN 0.424 nan 8.240 nan 0.000 0.530 90 L N 0.792 121.880 121.223 -0.224 0.000 2.313 90 L HA 0.590 4.930 4.340 0.000 0.000 0.268 90 L C 0.086 176.837 176.870 -0.199 0.000 1.010 90 L CA -0.862 53.833 54.840 -0.241 0.000 0.814 90 L CB 1.875 43.759 42.059 -0.293 0.000 1.304 90 L HN 0.852 nan 8.230 nan 0.000 0.441 91 R N 0.975 121.370 120.500 -0.175 0.000 2.473 91 R HA 0.407 4.747 4.340 0.000 0.000 0.303 91 R C 0.590 176.792 176.300 -0.164 0.000 1.002 91 R CA -0.083 55.921 56.100 -0.160 0.000 0.884 91 R CB 0.488 30.726 30.300 -0.105 0.000 1.173 91 R HN 0.789 nan 8.270 nan 0.000 0.464 92 G N 3.329 111.967 108.800 -0.271 0.000 3.023 92 G HA2 -0.471 3.489 3.960 0.000 0.000 0.311 92 G HA3 -0.471 3.489 3.960 0.000 0.000 0.311 92 G C 1.037 175.938 174.900 0.001 0.000 1.098 92 G CA 1.302 46.235 45.100 -0.278 0.000 1.027 92 G HN 0.625 nan 8.290 nan 0.000 0.991 93 E N 0.056 120.305 120.200 0.081 0.000 2.019 93 E HA -0.203 4.147 4.350 0.000 0.000 0.208 93 E C 2.578 179.246 176.600 0.113 0.000 1.030 93 E CA 1.745 58.219 56.400 0.124 0.000 0.856 93 E CB -0.497 29.241 29.700 0.065 0.000 0.781 93 E HN 0.418 nan 8.360 nan 0.000 0.471 94 R N 0.611 121.139 120.500 0.047 0.000 2.170 94 R HA -0.097 4.243 4.340 0.000 0.000 0.242 94 R C 2.283 178.627 176.300 0.072 0.000 1.145 94 R CA 1.325 57.452 56.100 0.045 0.000 0.984 94 R CB -0.446 29.848 30.300 -0.010 0.000 0.869 94 R HN 0.274 nan 8.270 nan 0.000 0.455 95 M N -1.338 118.260 119.600 -0.002 0.000 2.074 95 M HA -0.206 4.274 4.480 0.000 0.000 0.259 95 M C 1.357 177.718 176.300 0.101 0.000 1.079 95 M CA 1.749 57.017 55.300 -0.054 0.000 1.119 95 M CB -0.515 31.889 32.600 -0.327 0.000 1.297 95 M HN 0.247 nan 8.290 nan 0.000 0.416 96 W N 1.181 122.520 121.300 0.064 0.000 2.350 96 W HA -0.204 4.456 4.660 0.000 0.000 0.289 96 W C 2.357 178.960 176.519 0.139 0.000 1.215 96 W CA 1.564 58.969 57.345 0.100 0.000 1.236 96 W CB -0.990 28.497 29.460 0.044 0.000 1.130 96 W HN 0.507 nan 8.180 nan 0.000 0.541 97 E N 0.060 120.450 120.200 0.317 0.000 2.106 97 E HA -0.219 4.131 4.350 0.000 0.000 0.192 97 E C 2.051 178.744 176.600 0.156 0.000 0.984 97 E CA 1.060 57.576 56.400 0.193 0.000 0.806 97 E CB -0.733 29.054 29.700 0.144 0.000 0.750 97 E HN 0.243 nan 8.360 nan 0.000 0.458 98 F N 0.335 120.317 119.950 0.054 0.000 2.163 98 F HA -0.092 4.435 4.527 0.000 0.000 0.297 98 F C 1.963 177.784 175.800 0.036 0.000 1.094 98 F CA 0.919 58.919 58.000 0.000 0.000 1.290 98 F CB -0.513 38.469 39.000 -0.029 0.000 1.017 98 F HN 0.003 nan 8.300 nan 0.000 0.483 99 F N 1.117 121.063 119.950 -0.006 0.000 2.494 99 F HA -0.060 4.467 4.527 0.000 0.000 0.298 99 F C 1.909 177.603 175.800 -0.176 0.000 1.106 99 F CA 1.355 59.292 58.000 -0.104 0.000 1.452 99 F CB -0.303 38.710 39.000 0.022 0.000 1.085 99 F HN 0.074 nan 8.300 nan 0.000 0.569 100 E N -0.144 119.983 120.200 -0.122 0.000 2.110 100 E HA 0.050 4.400 4.350 0.000 0.000 0.193 100 E C 2.353 178.801 176.600 -0.254 0.000 0.950 100 E CA 0.461 56.756 56.400 -0.175 0.000 0.840 100 E CB -0.295 29.388 29.700 -0.029 0.000 0.809 100 E HN 0.178 nan 8.360 nan 0.000 0.465 101 R N 0.290 120.648 120.500 -0.238 0.000 2.119 101 R HA -0.134 4.206 4.340 0.000 0.000 0.246 101 R C 0.821 176.916 176.300 -0.340 0.000 1.146 101 R CA 1.235 57.184 56.100 -0.251 0.000 0.962 101 R CB -0.406 29.747 30.300 -0.245 0.000 0.863 101 R HN 0.196 nan 8.270 nan 0.000 0.442 102 L N -1.897 118.997 121.223 -0.549 0.000 2.400 102 L HA 0.234 4.574 4.340 0.000 0.000 0.264 102 L C 1.108 177.663 176.870 -0.525 0.000 1.061 102 L CA -0.113 54.417 54.840 -0.516 0.000 0.799 102 L CB 0.582 42.222 42.059 -0.698 0.000 1.240 102 L HN 0.424 nan 8.230 nan 0.000 0.461 103 I N -1.127 119.143 120.570 -0.500 0.000 3.992 103 I HA -0.399 3.771 4.170 0.000 0.000 0.132 103 I C 0.982 176.883 176.117 -0.360 0.000 0.376 103 I CA 1.798 62.769 61.300 -0.548 0.000 1.243 103 I CB -0.667 36.837 38.000 -0.827 0.000 1.098 103 I HN 0.937 nan 8.210 nan 0.000 0.198 104 T N -0.261 114.109 114.554 -0.306 0.000 3.003 104 T HA 0.456 4.806 4.350 0.000 0.000 0.261 104 T C 1.189 175.802 174.700 -0.145 0.000 1.003 104 T CA 0.807 62.787 62.100 -0.199 0.000 0.917 104 T CB 0.624 69.381 68.868 -0.186 0.000 1.084 104 T HN 0.501 nan 8.240 nan 0.000 0.522 105 I N -0.698 119.779 120.570 -0.155 0.000 5.119 105 I HA 0.307 4.477 4.170 0.000 0.000 0.327 105 I C 2.223 178.298 176.117 -0.070 0.000 1.185 105 I CA 0.141 61.385 61.300 -0.094 0.000 1.452 105 I CB -0.192 37.766 38.000 -0.070 0.000 1.617 105 I HN 0.077 nan 8.210 nan 0.000 0.531 106 A N 1.455 124.221 122.820 -0.090 0.000 1.826 106 A HA -0.045 4.275 4.320 0.000 0.000 0.214 106 A C 2.237 179.740 177.584 -0.135 0.000 1.212 106 A CA 1.840 53.870 52.037 -0.011 0.000 0.605 106 A CB -0.931 18.105 19.000 0.062 0.000 0.861 106 A HN 0.077 nan 8.150 nan 0.000 0.447 107 V N 0.885 120.650 119.914 -0.249 0.000 2.380 107 V HA -0.200 3.920 4.120 0.000 0.000 0.251 107 V C -0.220 175.718 176.094 -0.259 0.000 1.063 107 V CA 2.621 64.692 62.300 -0.383 0.000 1.055 107 V CB -1.759 29.745 31.823 -0.531 0.000 0.657 107 V HN 0.395 nan 8.190 nan 0.000 0.455 108 P HA -0.129 nan 4.420 nan 0.000 0.217 108 P C 1.232 178.512 177.300 -0.033 0.000 1.150 108 P CA 0.936 64.006 63.100 -0.050 0.000 0.832 108 P CB -0.091 31.573 31.700 -0.059 0.000 0.787 109 R N 1.474 121.937 120.500 -0.061 0.000 4.576 109 R HA 0.077 4.417 4.340 0.000 0.000 0.185 109 R C 0.675 176.934 176.300 -0.069 0.000 1.837 109 R CA -0.424 55.642 56.100 -0.055 0.000 1.520 109 R CB -1.875 28.395 30.300 -0.051 0.000 1.403 109 R HN 0.298 nan 8.270 nan 0.000 0.831 110 I N -0.514 120.041 120.570 -0.026 0.000 3.393 110 I HA 0.060 4.230 4.170 0.000 0.000 0.221 110 I C 0.273 176.384 176.117 -0.010 0.000 1.310 110 I CA -0.122 61.180 61.300 0.003 0.000 0.936 110 I CB 0.587 38.670 38.000 0.140 0.000 1.610 110 I HN 0.112 nan 8.210 nan 0.000 0.896 111 R N -0.976 119.536 120.500 0.020 0.000 2.573 111 R HA 0.276 4.616 4.340 0.000 0.000 0.224 111 R C -0.199 176.117 176.300 0.026 0.000 0.904 111 R CA 0.468 56.570 56.100 0.003 0.000 0.995 111 R CB 0.201 30.494 30.300 -0.012 0.000 1.430 111 R HN 0.853 nan 8.270 nan 0.000 0.631 112 D N -1.533 118.906 120.400 0.065 0.000 3.809 112 D HA -0.038 4.602 4.640 0.000 0.000 0.318 112 D C -1.079 175.277 176.300 0.093 0.000 0.800 112 D CA -0.318 53.715 54.000 0.055 0.000 0.820 112 D CB -0.206 40.613 40.800 0.031 0.000 1.740 112 D HN -0.024 nan 8.370 nan 0.000 0.225 113 F N 2.124 122.057 119.950 -0.028 0.000 2.500 113 F HA 0.170 4.697 4.527 -0.000 0.000 0.409 113 F C 0.597 176.389 175.800 -0.013 0.000 0.982 113 F CA 0.908 58.893 58.000 -0.024 0.000 1.163 113 F CB 0.516 39.495 39.000 -0.036 0.000 0.942 113 F HN -0.043 nan 8.300 nan 0.000 0.535 114 R N 3.554 123.762 120.500 -0.486 0.000 2.635 114 R HA 0.450 4.790 4.340 0.000 0.000 0.393 114 R C -0.772 175.231 176.300 -0.496 0.000 1.070 114 R CA 0.170 55.973 56.100 -0.495 0.000 1.118 114 R CB 0.542 30.724 30.300 -0.197 0.000 1.341 114 R HN 1.067 nan 8.270 nan 0.000 0.628 115 G N 0.874 109.137 108.800 -0.895 0.000 3.101 115 G HA2 0.056 4.016 3.960 0.000 0.000 0.672 115 G HA3 0.056 4.016 3.960 0.000 0.000 0.672 115 G C -2.105 172.926 174.900 0.219 0.000 1.331 115 G CA -0.742 44.192 45.100 -0.276 0.000 0.925 115 G HN 0.175 nan 8.290 nan 0.000 0.596 116 L N 2.346 123.839 121.223 0.451 0.000 2.322 116 L HA 0.891 5.231 4.340 0.000 0.000 0.279 116 L C 0.840 177.836 176.870 0.210 0.000 1.036 116 L CA -0.361 54.707 54.840 0.380 0.000 0.807 116 L CB 1.825 44.044 42.059 0.266 0.000 1.226 116 L HN 0.905 nan 8.230 nan 0.000 0.433 117 S N 2.755 118.534 115.700 0.133 0.000 2.563 117 S HA 0.424 4.894 4.470 0.000 0.000 0.284 117 S C 0.824 175.541 174.600 0.195 0.000 1.331 117 S CA 0.283 58.554 58.200 0.118 0.000 1.047 117 S CB 0.622 63.847 63.200 0.042 0.000 0.859 117 S HN 0.937 nan 8.310 nan 0.000 0.514 118 A N 3.632 126.627 122.820 0.292 0.000 2.538 118 A HA 0.353 4.673 4.320 0.000 0.000 0.269 118 A C 0.717 178.408 177.584 0.179 0.000 1.231 118 A CA -0.358 52.021 52.037 0.570 0.000 0.948 118 A CB 0.108 19.403 19.000 0.492 0.000 1.110 118 A HN 0.810 nan 8.150 nan 0.000 0.529 119 K N 0.194 120.434 120.400 -0.266 0.000 2.564 119 K HA 0.108 4.428 4.320 0.000 0.000 0.205 119 K C 0.889 176.840 176.600 -1.081 0.000 1.053 119 K CA 0.639 56.225 56.287 -1.168 0.000 1.072 119 K CB 0.614 32.782 32.500 -0.554 0.000 0.822 119 K HN 0.317 nan 8.250 nan 0.000 0.497 120 S N 0.878 116.258 115.700 -0.534 0.000 2.603 120 S HA -0.008 4.462 4.470 0.000 0.000 0.229 120 S C 0.735 175.098 174.600 -0.396 0.000 0.972 120 S CA -0.503 57.531 58.200 -0.276 0.000 0.935 120 S CB -1.010 62.204 63.200 0.024 0.000 0.769 120 S HN 0.393 nan 8.310 nan 0.000 0.536 121 F N 1.254 120.809 119.950 -0.659 0.000 2.480 121 F HA 0.469 4.996 4.527 0.000 0.000 0.319 121 F C 0.999 176.589 175.800 -0.350 0.000 1.230 121 F CA -0.985 56.470 58.000 -0.908 0.000 1.285 121 F CB 0.378 38.633 39.000 -1.242 0.000 1.208 121 F HN -0.177 nan 8.300 nan 0.000 0.579 122 D N -0.318 120.140 120.400 0.096 0.000 2.527 122 D HA 0.247 4.887 4.640 0.000 0.000 0.249 122 D C 1.662 177.987 176.300 0.042 0.000 1.029 122 D CA 1.206 55.252 54.000 0.077 0.000 0.951 122 D CB 0.013 40.828 40.800 0.025 0.000 1.093 122 D HN 0.824 nan 8.370 nan 0.000 0.464 123 G N -0.520 108.240 108.800 -0.066 0.000 4.111 123 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 123 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 123 G C 1.197 176.025 174.900 -0.121 0.000 0.822 123 G CA -0.238 44.778 45.100 -0.139 0.000 0.845 123 G HN 0.050 nan 8.290 nan 0.000 0.533 124 R N 0.773 121.231 120.500 -0.069 0.000 2.280 124 R HA 0.436 4.776 4.340 0.000 0.000 0.195 124 R C 1.829 178.105 176.300 -0.040 0.000 0.935 124 R CA 1.678 57.749 56.100 -0.049 0.000 1.033 124 R CB 0.004 30.290 30.300 -0.024 0.000 0.964 124 R HN 1.011 nan 8.270 nan 0.000 0.489 125 G N -0.912 107.868 108.800 -0.033 0.000 2.336 125 G HA2 -0.245 3.715 3.960 0.000 0.000 0.194 125 G HA3 -0.245 3.715 3.960 0.000 0.000 0.194 125 G C -0.534 174.480 174.900 0.190 0.000 0.999 125 G CA -0.148 44.980 45.100 0.045 0.000 0.669 125 G HN 0.429 nan 8.290 nan 0.000 0.482 126 N N 0.024 118.803 118.700 0.132 0.000 2.424 126 N HA 0.617 5.357 4.740 0.000 0.000 0.257 126 N C -0.733 174.931 175.510 0.257 0.000 1.250 126 N CA 0.158 53.330 53.050 0.203 0.000 0.946 126 N CB 0.584 39.130 38.487 0.100 0.000 1.175 126 N HN 0.245 nan 8.380 nan 0.000 0.477 127 Y N -0.955 119.414 120.300 0.115 0.000 2.536 127 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 127 Y C -0.364 175.596 175.900 0.101 0.000 1.000 127 Y CA -0.919 57.258 58.100 0.129 0.000 1.051 127 Y CB 2.049 40.575 38.460 0.110 0.000 1.259 127 Y HN 0.635 nan 8.280 nan 0.000 0.468 128 S N 2.046 117.862 115.700 0.193 0.000 2.689 128 S HA 0.717 5.187 4.470 0.000 0.000 0.274 128 S C -1.298 173.364 174.600 0.104 0.000 1.176 128 S CA -0.928 57.352 58.200 0.134 0.000 1.014 128 S CB 0.275 63.522 63.200 0.078 0.000 1.071 128 S HN 0.602 nan 8.310 nan 0.000 0.478 129 M N 1.436 121.106 119.600 0.118 0.000 2.124 129 M HA 0.720 5.200 4.480 0.000 0.000 0.280 129 M C -0.016 176.323 176.300 0.065 0.000 0.954 129 M CA -0.563 54.785 55.300 0.081 0.000 0.958 129 M CB 1.362 34.016 32.600 0.090 0.000 1.611 129 M HN 0.642 nan 8.290 nan 0.000 0.449 130 G N 1.923 110.750 108.800 0.044 0.000 2.313 130 G HA2 0.372 4.332 3.960 0.000 0.000 0.250 130 G HA3 0.372 4.332 3.960 0.000 0.000 0.250 130 G C 0.932 175.844 174.900 0.020 0.000 1.281 130 G CA -0.368 44.754 45.100 0.036 0.000 0.917 130 G HN 1.182 nan 8.290 nan 0.000 0.501 131 V N 1.148 121.075 119.914 0.020 0.000 3.140 131 V HA -0.127 3.993 4.120 0.000 0.000 0.269 131 V C 1.981 178.055 176.094 -0.034 0.000 1.149 131 V CA 1.386 63.676 62.300 -0.017 0.000 1.162 131 V CB -0.728 31.087 31.823 -0.013 0.000 0.756 131 V HN 0.871 nan 8.190 nan 0.000 0.523 132 R N -0.251 120.240 120.500 -0.014 0.000 3.943 132 R HA -0.206 4.134 4.340 0.000 0.000 0.459 132 R C 0.414 176.696 176.300 -0.030 0.000 0.939 132 R CA 1.832 57.923 56.100 -0.016 0.000 1.515 132 R CB -1.613 28.680 30.300 -0.012 0.000 2.164 132 R HN 0.982 nan 8.270 nan 0.000 0.516 133 E N 0.415 120.584 120.200 -0.052 0.000 3.260 133 E HA -0.040 4.310 4.350 0.000 0.000 0.328 133 E C -1.305 175.207 176.600 -0.147 0.000 1.112 133 E CA -0.196 56.159 56.400 -0.076 0.000 0.898 133 E CB 0.608 30.267 29.700 -0.069 0.000 1.191 133 E HN 0.147 nan 8.360 nan 0.000 0.480 134 Q N 5.394 125.096 119.800 -0.163 0.000 2.256 134 Q HA 0.015 4.355 4.340 0.000 0.000 0.281 134 Q C 1.195 176.897 176.000 -0.497 0.000 1.162 134 Q CA 0.223 55.818 55.803 -0.347 0.000 0.943 134 Q CB -0.182 28.450 28.738 -0.176 0.000 1.195 134 Q HN 0.586 nan 8.270 nan 0.000 0.403 135 I N 3.385 123.520 120.570 -0.725 0.000 3.233 135 I HA -0.208 3.962 4.170 0.000 0.000 0.287 135 I C 0.491 176.356 176.117 -0.420 0.000 1.329 135 I CA 0.491 61.483 61.300 -0.513 0.000 1.385 135 I CB -0.341 37.390 38.000 -0.448 0.000 1.053 135 I HN 0.700 nan 8.210 nan 0.000 0.525 136 I N -1.268 119.032 120.570 -0.450 0.000 5.636 136 I HA -0.329 3.841 4.170 0.000 0.000 0.161 136 I C 0.788 177.026 176.117 0.202 0.000 1.815 136 I CA 0.451 61.706 61.300 -0.074 0.000 2.037 136 I CB -3.365 34.660 38.000 0.042 0.000 3.369 136 I HN 0.576 nan 8.210 nan 0.000 0.170 137 F N 1.359 121.382 119.950 0.121 0.000 2.668 137 F HA 0.198 4.725 4.527 0.000 0.000 0.338 137 F C -1.042 174.895 175.800 0.227 0.000 1.194 137 F CA -1.686 56.404 58.000 0.150 0.000 1.385 137 F CB -1.111 37.915 39.000 0.043 0.000 1.088 137 F HN -0.105 nan 8.300 nan 0.000 0.624 138 P HA -0.210 nan 4.420 nan 0.000 0.050 138 P C -0.404 176.872 177.300 -0.040 0.000 0.568 138 P CA 1.073 64.347 63.100 0.290 0.000 1.049 138 P CB -0.186 31.610 31.700 0.161 0.000 1.751 139 E N 1.088 121.066 120.200 -0.370 0.000 2.405 139 E HA 0.373 4.723 4.350 0.000 0.000 0.249 139 E C 0.460 176.768 176.600 -0.487 0.000 1.028 139 E CA -1.233 54.986 56.400 -0.301 0.000 0.897 139 E CB 1.051 30.659 29.700 -0.153 0.000 1.262 139 E HN 0.104 nan 8.360 nan 0.000 0.442 140 I N 2.277 122.684 120.570 -0.272 0.000 2.406 140 I HA -0.007 4.163 4.170 0.000 0.000 0.293 140 I C -0.162 175.823 176.117 -0.220 0.000 1.101 140 I CA 0.333 61.506 61.300 -0.211 0.000 1.334 140 I CB -0.043 37.892 38.000 -0.109 0.000 1.421 140 I HN 0.326 nan 8.210 nan 0.000 0.513 141 D N 5.303 125.564 120.400 -0.231 0.000 3.400 141 D HA -0.223 4.417 4.640 0.000 0.000 0.226 141 D C 0.707 176.975 176.300 -0.054 0.000 1.152 141 D CA 0.658 54.613 54.000 -0.074 0.000 1.008 141 D CB -0.191 40.600 40.800 -0.014 0.000 0.866 141 D HN 0.538 nan 8.370 nan 0.000 0.402 142 Y N 0.395 120.707 120.300 0.019 0.000 2.332 142 Y HA -0.280 4.270 4.550 0.000 0.000 0.283 142 Y C 2.331 178.235 175.900 0.006 0.000 1.186 142 Y CA 1.806 59.916 58.100 0.016 0.000 1.266 142 Y CB -0.307 38.162 38.460 0.015 0.000 0.973 142 Y HN 0.425 nan 8.280 nan 0.000 0.548 143 D N 0.004 120.500 120.400 0.160 0.000 2.323 143 D HA -0.044 4.596 4.640 0.000 0.000 0.218 143 D C 0.512 176.840 176.300 0.046 0.000 0.973 143 D CA 0.451 54.503 54.000 0.087 0.000 0.890 143 D CB -0.370 40.475 40.800 0.075 0.000 1.011 143 D HN 0.273 nan 8.370 nan 0.000 0.499 144 K N 1.699 122.120 120.400 0.035 0.000 3.173 144 K HA 0.248 4.568 4.320 0.000 0.000 0.255 144 K C 0.488 177.085 176.600 -0.005 0.000 1.235 144 K CA -0.359 55.935 56.287 0.012 0.000 1.250 144 K CB 0.992 33.497 32.500 0.008 0.000 1.382 144 K HN 0.150 nan 8.250 nan 0.000 0.421 145 V N -3.228 116.685 119.914 -0.002 0.000 3.842 145 V HA 0.428 4.548 4.120 0.000 0.000 0.281 145 V C -0.066 176.023 176.094 -0.007 0.000 1.228 145 V CA -0.862 61.430 62.300 -0.014 0.000 0.897 145 V CB 0.875 32.691 31.823 -0.011 0.000 1.257 145 V HN 0.070 nan 8.190 nan 0.000 0.451 146 D N -0.467 119.928 120.400 -0.007 0.000 2.269 146 D HA 0.274 4.914 4.640 0.000 0.000 0.244 146 D C -0.032 176.266 176.300 -0.004 0.000 0.992 146 D CA -0.841 53.155 54.000 -0.006 0.000 0.894 146 D CB 1.500 42.296 40.800 -0.008 0.000 1.248 146 D HN 0.742 nan 8.370 nan 0.000 0.468 147 R N 3.259 123.756 120.500 -0.005 0.000 2.501 147 R HA 0.113 4.453 4.340 0.000 0.000 0.319 147 R C 0.629 176.925 176.300 -0.007 0.000 0.913 147 R CA 0.484 56.580 56.100 -0.005 0.000 1.104 147 R CB -0.994 29.302 30.300 -0.006 0.000 0.901 147 R HN 0.537 nan 8.270 nan 0.000 0.407 148 V N 2.843 122.752 119.914 -0.009 0.000 1.417 148 V HA -0.372 3.748 4.120 0.000 0.000 0.104 148 V C 0.304 176.390 176.094 -0.014 0.000 1.796 148 V CA 1.393 63.684 62.300 -0.015 0.000 2.527 148 V CB -0.445 31.368 31.823 -0.016 0.000 0.909 148 V HN 1.026 nan 8.190 nan 0.000 0.284 149 R N 0.266 120.756 120.500 -0.017 0.000 5.573 149 R HA 0.426 4.766 4.340 0.000 0.000 0.078 149 R C 0.819 177.114 176.300 -0.009 0.000 0.621 149 R CA 1.488 57.584 56.100 -0.007 0.000 1.040 149 R CB -0.975 29.327 30.300 0.003 0.000 0.990 149 R HN 3.086 nan 8.270 nan 0.000 0.390 150 G N 2.012 110.801 108.800 -0.017 0.000 2.854 150 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 150 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 150 G C -0.541 174.368 174.900 0.015 0.000 1.202 150 G CA 0.172 45.264 45.100 -0.013 0.000 0.878 150 G HN 0.744 nan 8.290 nan 0.000 0.583 151 L N -1.593 119.648 121.223 0.030 0.000 2.828 151 L HA 1.057 5.397 4.340 0.000 0.000 0.264 151 L C -1.101 175.800 176.870 0.052 0.000 1.106 151 L CA -1.206 53.663 54.840 0.049 0.000 0.955 151 L CB 1.439 43.549 42.059 0.085 0.000 1.558 151 L HN 0.444 nan 8.230 nan 0.000 0.386 152 D N 0.197 120.629 120.400 0.054 0.000 2.527 152 D HA 0.808 5.448 4.640 0.000 0.000 0.233 152 D C -1.075 175.268 176.300 0.072 0.000 1.063 152 D CA 0.166 54.200 54.000 0.057 0.000 0.880 152 D CB 2.599 43.422 40.800 0.038 0.000 1.457 152 D HN 0.666 nan 8.370 nan 0.000 0.475 153 I N 0.619 121.244 120.570 0.093 0.000 2.571 153 I HA 0.257 4.427 4.170 0.000 0.000 0.289 153 I C -0.712 175.480 176.117 0.124 0.000 1.115 153 I CA -0.581 60.788 61.300 0.116 0.000 1.045 153 I CB 2.406 40.524 38.000 0.197 0.000 1.238 153 I HN 0.029 nan 8.210 nan 0.000 0.424 154 T N 6.182 120.794 114.554 0.098 0.000 2.809 154 T HA 0.387 4.737 4.350 0.000 0.000 0.296 154 T C 1.082 175.849 174.700 0.111 0.000 1.015 154 T CA -0.336 61.829 62.100 0.108 0.000 0.954 154 T CB 1.354 70.261 68.868 0.065 0.000 0.950 154 T HN 0.304 nan 8.240 nan 0.000 0.450 155 I N 1.798 122.473 120.570 0.174 0.000 2.113 155 I HA -0.101 4.069 4.170 0.000 0.000 0.238 155 I C 1.073 177.227 176.117 0.062 0.000 1.070 155 I CA 0.863 62.250 61.300 0.145 0.000 1.332 155 I CB -0.756 37.374 38.000 0.217 0.000 1.044 155 I HN 0.737 nan 8.210 nan 0.000 0.402 156 T N 1.090 115.704 114.554 0.100 0.000 2.260 156 T HA -0.169 4.181 4.350 0.000 0.000 0.543 156 T C -0.017 174.694 174.700 0.018 0.000 0.855 156 T CA 0.685 62.819 62.100 0.057 0.000 2.888 156 T CB -1.294 67.582 68.868 0.013 0.000 1.762 156 T HN 0.562 nan 8.240 nan 0.000 0.477 157 T N 1.390 115.974 114.554 0.049 0.000 2.943 157 T HA 0.626 4.976 4.350 0.000 0.000 0.284 157 T C 1.565 176.265 174.700 -0.000 0.000 1.015 157 T CA 0.039 62.145 62.100 0.011 0.000 1.042 157 T CB 1.282 70.175 68.868 0.042 0.000 1.055 157 T HN 0.807 nan 8.240 nan 0.000 0.500 158 T N 1.165 115.706 114.554 -0.021 0.000 3.439 158 T HA 0.423 4.772 4.350 0.000 0.000 0.251 158 T C 0.682 175.358 174.700 -0.040 0.000 1.108 158 T CA -0.131 61.952 62.100 -0.028 0.000 0.982 158 T CB -0.786 68.067 68.868 -0.026 0.000 1.024 158 T HN 0.719 nan 8.240 nan 0.000 0.573 159 A N 1.660 124.463 122.820 -0.029 0.000 2.386 159 A HA 0.482 4.802 4.320 0.000 0.000 0.248 159 A C 1.347 178.896 177.584 -0.059 0.000 1.082 159 A CA -0.479 51.525 52.037 -0.056 0.000 0.789 159 A CB 0.536 19.522 19.000 -0.024 0.000 1.025 159 A HN 0.684 nan 8.150 nan 0.000 0.490 160 K N 0.129 120.478 120.400 -0.086 0.000 2.284 160 K HA 0.121 4.441 4.320 0.000 0.000 0.198 160 K C 0.348 176.909 176.600 -0.066 0.000 1.048 160 K CA 0.959 57.205 56.287 -0.070 0.000 0.987 160 K CB 0.074 32.531 32.500 -0.072 0.000 0.800 160 K HN 0.597 nan 8.250 nan 0.000 0.486 161 S N 1.157 116.810 115.700 -0.078 0.000 2.547 161 S HA 0.127 4.597 4.470 0.000 0.000 0.281 161 S C 0.314 174.856 174.600 -0.097 0.000 1.118 161 S CA -0.729 57.418 58.200 -0.088 0.000 0.947 161 S CB 1.752 64.910 63.200 -0.070 0.000 1.053 161 S HN 0.247 nan 8.310 nan 0.000 0.482 162 D N 1.957 122.245 120.400 -0.187 0.000 2.203 162 D HA -0.301 4.339 4.640 0.000 0.000 0.199 162 D C 1.195 177.429 176.300 -0.110 0.000 0.997 162 D CA 1.679 55.511 54.000 -0.280 0.000 0.863 162 D CB -0.272 39.977 40.800 -0.918 0.000 0.928 162 D HN 0.847 nan 8.370 nan 0.000 0.458 163 E N 1.218 121.358 120.200 -0.101 0.000 2.031 163 E HA -0.221 4.129 4.350 0.000 0.000 0.193 163 E C 1.958 178.640 176.600 0.137 0.000 0.994 163 E CA 1.111 57.541 56.400 0.050 0.000 0.800 163 E CB 0.001 29.748 29.700 0.079 0.000 0.752 163 E HN 0.347 nan 8.360 nan 0.000 0.447 164 E N -0.459 119.737 120.200 -0.007 0.000 2.267 164 E HA -0.157 4.193 4.350 0.000 0.000 0.197 164 E C 1.936 178.531 176.600 -0.008 0.000 0.998 164 E CA 0.685 56.951 56.400 -0.223 0.000 0.830 164 E CB -0.157 29.300 29.700 -0.406 0.000 0.751 164 E HN 0.452 nan 8.360 nan 0.000 0.491 165 G N 1.137 110.005 108.800 0.114 0.000 2.448 165 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 165 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 165 G C 1.576 176.548 174.900 0.120 0.000 1.135 165 G CA 0.198 45.435 45.100 0.229 0.000 0.784 165 G HN 0.094 nan 8.290 nan 0.000 0.543 166 R N 0.741 121.350 120.500 0.182 0.000 2.070 166 R HA 0.065 4.405 4.340 0.000 0.000 0.233 166 R C 3.035 179.274 176.300 -0.103 0.000 1.137 166 R CA 1.454 57.560 56.100 0.009 0.000 0.945 166 R CB -0.509 29.846 30.300 0.091 0.000 0.845 166 R HN 0.296 nan 8.270 nan 0.000 0.430 167 A N 1.512 124.384 122.820 0.086 0.000 1.873 167 A HA -0.127 4.193 4.320 0.000 0.000 0.218 167 A C 1.199 178.773 177.584 -0.016 0.000 1.193 167 A CA 0.851 52.949 52.037 0.102 0.000 0.629 167 A CB -0.763 18.502 19.000 0.442 0.000 0.826 167 A HN 0.204 nan 8.150 nan 0.000 0.447 168 L N -0.510 120.713 121.223 0.001 0.000 2.461 168 L HA 0.149 4.489 4.340 0.000 0.000 0.259 168 L C 1.336 178.152 176.870 -0.090 0.000 1.248 168 L CA 1.307 56.108 54.840 -0.064 0.000 0.823 168 L CB 0.624 42.707 42.059 0.041 0.000 1.111 168 L HN 0.700 nan 8.230 nan 0.000 0.516 169 L N 0.582 121.868 121.223 0.106 0.000 3.461 169 L HA -0.399 3.941 4.340 0.000 0.000 0.094 169 L C 1.837 179.009 176.870 0.503 0.000 4.424 169 L CA 1.648 56.791 54.840 0.504 0.000 0.523 169 L CB -1.961 39.916 42.059 -0.304 0.000 3.542 169 L HN 0.733 nan 8.230 nan 0.000 0.792 170 A N -0.373 122.537 122.820 0.150 0.000 2.070 170 A HA 0.182 4.502 4.320 0.000 0.000 0.220 170 A C 2.267 179.878 177.584 0.046 0.000 1.159 170 A CA 2.332 54.449 52.037 0.132 0.000 0.656 170 A CB -0.629 18.224 19.000 -0.245 0.000 0.800 170 A HN 0.753 nan 8.150 nan 0.000 0.453 171 A N -1.122 121.577 122.820 -0.203 0.000 2.131 171 A HA 0.222 4.542 4.320 0.000 0.000 0.220 171 A C 0.963 178.478 177.584 -0.115 0.000 1.158 171 A CA 0.948 52.816 52.037 -0.282 0.000 0.665 171 A CB -0.471 18.212 19.000 -0.529 0.000 0.795 171 A HN 0.431 nan 8.150 nan 0.000 0.460 172 F N -1.003 119.222 119.950 0.460 0.000 2.690 172 F HA 0.347 4.874 4.527 0.000 0.000 0.332 172 F C 0.443 176.394 175.800 0.251 0.000 1.215 172 F CA -1.314 56.928 58.000 0.403 0.000 1.086 172 F CB -0.128 39.176 39.000 0.507 0.000 1.828 172 F HN -0.110 nan 8.300 nan 0.000 0.519 173 D N 0.362 120.954 120.400 0.321 0.000 3.060 173 D HA 0.074 4.714 4.640 0.000 0.000 0.245 173 D C -0.825 175.553 176.300 0.130 0.000 1.274 173 D CA 0.298 54.379 54.000 0.135 0.000 0.864 173 D CB -0.700 40.074 40.800 -0.044 0.000 1.073 173 D HN 0.088 nan 8.370 nan 0.000 0.473 174 F N 2.640 122.733 119.950 0.239 0.000 2.434 174 F HA 0.122 4.649 4.527 -0.000 0.000 0.358 174 F C -0.870 175.127 175.800 0.329 0.000 1.136 174 F CA -1.937 56.219 58.000 0.261 0.000 1.157 174 F CB 1.135 40.445 39.000 0.518 0.000 1.167 174 F HN -0.033 nan 8.300 nan 0.000 0.539 175 P HA -0.279 nan 4.420 nan 0.000 0.216 175 P C 0.537 178.156 177.300 0.531 0.000 1.167 175 P CA 1.432 64.752 63.100 0.368 0.000 0.914 175 P CB 0.131 32.067 31.700 0.394 0.000 0.793 176 F N -2.194 118.001 119.950 0.408 0.000 2.044 176 F HA -0.254 4.273 4.527 0.000 0.000 0.285 176 F C 1.177 177.116 175.800 0.231 0.000 0.130 176 F CA 1.238 59.428 58.000 0.317 0.000 0.824 176 F CB -1.086 38.053 39.000 0.233 0.000 3.705 176 F HN 0.174 nan 8.300 nan 0.000 0.324 177 R N 0.933 121.705 120.500 0.454 0.000 2.692 177 R HA 0.533 4.873 4.340 0.000 0.000 0.269 177 R C -1.539 174.875 176.300 0.191 0.000 1.030 177 R CA -0.955 55.287 56.100 0.237 0.000 0.882 177 R CB 1.790 32.194 30.300 0.174 0.000 1.250 177 R HN 0.556 nan 8.270 nan 0.000 0.465 178 K N 0.000 120.468 120.400 0.113 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.336 56.287 0.082 0.000 0.838 178 K CB 0.000 32.534 32.500 0.057 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543