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 3cme_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 0.000 177.376 177.584 -0.347 0.000 1.274 1 A CA 0.000 51.793 52.037 -0.406 0.000 0.836 1 A CB 0.000 18.680 19.000 -0.533 0.000 0.831 2 T N 0.239 114.492 114.554 -0.501 0.000 2.812 2 T HA 0.411 4.761 4.350 0.000 0.000 0.264 2 T C 1.053 175.720 174.700 -0.055 0.000 1.042 2 T CA 1.832 63.808 62.100 -0.207 0.000 1.140 2 T CB -0.103 68.697 68.868 -0.114 0.000 0.870 2 T HN 1.428 nan 8.240 nan 0.000 0.445 3 G N 0.046 108.857 108.800 0.017 0.000 2.561 3 G HA2 0.442 4.402 3.960 0.000 0.000 0.310 3 G HA3 0.442 4.402 3.960 0.000 0.000 0.310 3 G C -2.373 172.573 174.900 0.077 0.000 1.292 3 G CA -0.747 44.380 45.100 0.044 0.000 0.811 3 G HN -0.146 nan 8.290 nan 0.000 0.482 4 P HA 0.077 nan 4.420 nan 0.000 0.221 4 P C 1.651 178.986 177.300 0.059 0.000 1.150 4 P CA 0.669 63.799 63.100 0.049 0.000 0.800 4 P CB 0.302 32.020 31.700 0.030 0.000 0.787 5 R N -1.881 118.659 120.500 0.067 0.000 2.173 5 R HA 0.025 4.365 4.340 0.000 0.000 0.208 5 R C 0.573 176.908 176.300 0.058 0.000 1.035 5 R CA -0.187 55.942 56.100 0.048 0.000 1.004 5 R CB -0.512 29.810 30.300 0.035 0.000 0.917 5 R HN 0.077 nan 8.270 nan 0.000 0.462 6 Y N 2.104 122.400 120.300 -0.006 0.000 2.895 6 Y HA -0.150 4.400 4.550 0.000 0.000 0.334 6 Y C -0.227 175.667 175.900 -0.009 0.000 1.261 6 Y CA 0.506 58.602 58.100 -0.006 0.000 1.560 6 Y CB 0.359 38.816 38.460 -0.005 0.000 1.253 6 Y HN -0.165 nan 8.280 nan 0.000 0.582 7 K N 4.936 124.940 120.400 -0.660 0.000 2.240 7 K HA 0.521 4.842 4.320 0.000 0.000 0.271 7 K C -1.921 174.411 176.600 -0.447 0.000 1.018 7 K CA -0.525 55.517 56.287 -0.409 0.000 0.874 7 K CB 0.835 33.145 32.500 -0.316 0.000 1.098 7 K HN 0.428 nan 8.250 nan 0.000 0.458 8 V N 7.316 127.166 119.914 -0.106 0.000 2.370 8 V HA 0.384 4.504 4.120 0.000 0.000 0.283 8 V C -1.994 174.082 176.094 -0.030 0.000 1.023 8 V CA -1.979 60.335 62.300 0.024 0.000 0.857 8 V CB 1.110 33.011 31.823 0.131 0.000 0.985 8 V HN 0.852 nan 8.190 nan 0.000 0.443 9 P HA 0.107 nan 4.420 nan 0.000 0.269 9 P C 0.094 177.358 177.300 -0.060 0.000 1.211 9 P CA -0.026 63.040 63.100 -0.057 0.000 0.781 9 P CB 0.349 32.033 31.700 -0.027 0.000 0.877 10 M N 1.679 121.205 119.600 -0.123 0.000 2.250 10 M HA -0.010 4.470 4.480 0.000 0.000 0.337 10 M C 2.024 178.300 176.300 -0.040 0.000 1.161 10 M CA 0.464 55.688 55.300 -0.126 0.000 1.088 10 M CB 0.170 32.590 32.600 -0.301 0.000 1.639 10 M HN 0.400 nan 8.290 nan 0.000 0.447 11 R N 1.922 122.422 120.500 -0.000 0.000 2.134 11 R HA -0.212 4.128 4.340 0.000 0.000 0.248 11 R C 1.711 178.049 176.300 0.064 0.000 1.143 11 R CA 2.078 58.198 56.100 0.033 0.000 0.957 11 R CB -0.070 30.252 30.300 0.037 0.000 0.867 11 R HN 0.605 nan 8.270 nan 0.000 0.441 12 R N -0.351 120.219 120.500 0.116 0.000 2.328 12 R HA -0.099 4.241 4.340 0.000 0.000 0.207 12 R C 2.040 178.453 176.300 0.187 0.000 1.056 12 R CA 0.740 56.940 56.100 0.167 0.000 1.016 12 R CB -0.033 30.409 30.300 0.237 0.000 0.872 12 R HN 0.097 nan 8.270 nan 0.000 0.471 13 R N 0.904 121.489 120.500 0.142 0.000 2.128 13 R HA 0.056 4.396 4.340 0.000 0.000 0.211 13 R C 1.903 178.245 176.300 0.070 0.000 1.067 13 R CA 1.013 57.182 56.100 0.114 0.000 1.010 13 R CB 0.019 30.344 30.300 0.041 0.000 0.922 13 R HN 0.024 nan 8.270 nan 0.000 0.457 14 R N 0.474 121.005 120.500 0.052 0.000 2.080 14 R HA -0.136 4.204 4.340 0.000 0.000 0.236 14 R C 2.091 178.419 176.300 0.047 0.000 1.137 14 R CA 2.063 58.190 56.100 0.046 0.000 0.943 14 R CB -0.434 29.891 30.300 0.042 0.000 0.846 14 R HN 0.347 nan 8.270 nan 0.000 0.431 15 E N 0.141 120.371 120.200 0.050 0.000 2.204 15 E HA -0.078 4.272 4.350 0.000 0.000 0.195 15 E C 0.385 177.010 176.600 0.043 0.000 0.990 15 E CA 0.646 57.072 56.400 0.044 0.000 0.821 15 E CB 0.043 29.769 29.700 0.044 0.000 0.750 15 E HN 0.446 nan 8.360 nan 0.000 0.477 16 A N 0.650 123.503 122.820 0.055 0.000 2.815 16 A HA -0.260 4.061 4.320 0.000 0.000 0.292 16 A C 0.829 178.435 177.584 0.037 0.000 1.457 16 A CA 1.089 53.156 52.037 0.050 0.000 0.735 16 A CB -1.844 17.178 19.000 0.037 0.000 1.056 16 A HN 0.345 nan 8.150 nan 0.000 0.474 17 R N -1.114 119.411 120.500 0.041 0.000 2.517 17 R HA 0.183 4.523 4.340 0.000 0.000 0.265 17 R C -0.238 176.053 176.300 -0.016 0.000 0.921 17 R CA 0.827 56.935 56.100 0.013 0.000 1.054 17 R CB 0.907 31.215 30.300 0.013 0.000 1.340 17 R HN 0.459 nan 8.270 nan 0.000 0.551 18 T N 0.832 115.384 114.554 -0.004 0.000 2.949 18 T HA 0.074 4.424 4.350 0.000 0.000 0.300 18 T C -1.481 173.192 174.700 -0.045 0.000 0.988 18 T CA -0.675 61.350 62.100 -0.126 0.000 0.993 18 T CB 2.296 70.940 68.868 -0.374 0.000 0.984 18 T HN -0.068 nan 8.240 nan 0.000 0.442 19 D N 2.668 123.035 120.400 -0.055 0.000 2.494 19 D HA 0.107 4.747 4.640 0.000 0.000 0.217 19 D C 0.401 176.711 176.300 0.016 0.000 1.153 19 D CA -0.389 53.642 54.000 0.053 0.000 0.954 19 D CB 0.263 41.091 40.800 0.047 0.000 1.034 19 D HN 0.487 nan 8.370 nan 0.000 0.518 20 Y N 1.743 122.026 120.300 -0.027 0.000 2.241 20 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 20 Y C 2.376 178.217 175.900 -0.097 0.000 1.166 20 Y CA 1.124 59.174 58.100 -0.083 0.000 1.203 20 Y CB -0.218 38.155 38.460 -0.144 0.000 0.977 20 Y HN 0.596 nan 8.280 nan 0.000 0.529 21 H N -0.424 118.731 119.070 0.141 0.000 2.321 21 H HA -0.196 4.360 4.556 0.000 0.000 0.300 21 H C 2.171 177.524 175.328 0.041 0.000 1.087 21 H CA 1.874 57.969 56.048 0.077 0.000 1.319 21 H CB -0.332 29.464 29.762 0.057 0.000 1.379 21 H HN 0.453 nan 8.280 nan 0.000 0.501 22 Q N 0.850 120.735 119.800 0.142 0.000 2.230 22 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 22 Q C 2.417 178.432 176.000 0.025 0.000 0.963 22 Q CA 0.725 56.569 55.803 0.068 0.000 0.866 22 Q CB 0.227 28.990 28.738 0.042 0.000 0.931 22 Q HN 0.270 nan 8.270 nan 0.000 0.452 23 R N 0.017 120.511 120.500 -0.009 0.000 2.070 23 R HA -0.193 4.147 4.340 0.000 0.000 0.232 23 R C 2.329 178.619 176.300 -0.016 0.000 1.138 23 R CA 1.551 57.617 56.100 -0.057 0.000 0.936 23 R CB -0.468 29.734 30.300 -0.163 0.000 0.839 23 R HN 0.335 nan 8.270 nan 0.000 0.429 24 L N 1.307 122.537 121.223 0.013 0.000 1.971 24 L HA -0.219 4.121 4.340 0.000 0.000 0.215 24 L C 2.325 179.209 176.870 0.025 0.000 1.072 24 L CA 1.979 56.833 54.840 0.024 0.000 0.758 24 L CB -0.513 41.570 42.059 0.040 0.000 0.889 24 L HN 0.139 nan 8.230 nan 0.000 0.433 25 R N -1.278 119.245 120.500 0.038 0.000 2.133 25 R HA -0.221 4.119 4.340 0.000 0.000 0.247 25 R C 2.103 178.415 176.300 0.020 0.000 1.151 25 R CA 1.684 57.804 56.100 0.033 0.000 0.971 25 R CB -0.578 29.748 30.300 0.042 0.000 0.866 25 R HN 0.301 nan 8.270 nan 0.000 0.447 26 L N 0.211 121.442 121.223 0.013 0.000 2.044 26 L HA -0.067 4.273 4.340 0.000 0.000 0.205 26 L C 1.905 178.775 176.870 0.001 0.000 1.075 26 L CA 1.582 56.424 54.840 0.005 0.000 0.747 26 L CB -0.460 41.595 42.059 -0.006 0.000 0.903 26 L HN 0.171 nan 8.230 nan 0.000 0.435 27 L N -0.940 120.282 121.223 -0.003 0.000 2.191 27 L HA -0.221 4.119 4.340 0.000 0.000 0.212 27 L C 2.376 179.247 176.870 0.003 0.000 1.103 27 L CA 0.940 55.778 54.840 -0.003 0.000 0.769 27 L CB -0.453 41.604 42.059 -0.004 0.000 0.908 27 L HN 0.244 nan 8.230 nan 0.000 0.438 28 K N -0.100 120.304 120.400 0.007 0.000 2.209 28 K HA -0.150 4.170 4.320 0.000 0.000 0.204 28 K C 2.278 178.881 176.600 0.006 0.000 1.048 28 K CA 1.502 57.794 56.287 0.009 0.000 0.940 28 K CB -0.152 32.356 32.500 0.013 0.000 0.729 28 K HN 0.424 nan 8.250 nan 0.000 0.451 29 S N -0.360 115.343 115.700 0.005 0.000 2.400 29 S HA -0.126 4.344 4.470 0.000 0.000 0.232 29 S C 1.805 176.407 174.600 0.003 0.000 1.025 29 S CA 1.219 59.421 58.200 0.004 0.000 0.993 29 S CB -0.506 62.697 63.200 0.005 0.000 0.808 29 S HN 0.503 nan 8.310 nan 0.000 0.478 30 G N 1.186 109.987 108.800 0.002 0.000 2.268 30 G HA2 -0.273 3.687 3.960 0.000 0.000 0.240 30 G HA3 -0.273 3.687 3.960 0.000 0.000 0.240 30 G C 0.163 175.062 174.900 -0.001 0.000 1.010 30 G CA 0.388 45.488 45.100 0.001 0.000 0.618 30 G HN 0.645 nan 8.290 nan 0.000 0.516 31 K N 0.979 121.379 120.400 -0.001 0.000 2.117 31 K HA 0.526 4.846 4.320 0.000 0.000 0.240 31 K C -2.590 174.008 176.600 -0.004 0.000 1.031 31 K CA -1.596 54.690 56.287 -0.002 0.000 0.909 31 K CB 0.438 32.938 32.500 -0.000 0.000 1.097 31 K HN 0.070 nan 8.250 nan 0.000 0.492 32 P HA 0.216 nan 4.420 nan 0.000 0.284 32 P C -1.061 176.233 177.300 -0.010 0.000 1.253 32 P CA -0.404 62.690 63.100 -0.010 0.000 0.800 32 P CB 0.765 32.459 31.700 -0.011 0.000 0.961 33 R N 1.704 122.195 120.500 -0.014 0.000 2.410 33 R HA 0.390 4.730 4.340 0.000 0.000 0.288 33 R C -0.281 176.008 176.300 -0.018 0.000 1.051 33 R CA -0.847 55.244 56.100 -0.014 0.000 1.021 33 R CB 0.388 30.676 30.300 -0.020 0.000 1.032 33 R HN 0.367 nan 8.270 nan 0.000 0.481 34 L N 4.159 125.373 121.223 -0.015 0.000 2.352 34 L HA 0.205 4.545 4.340 0.000 0.000 0.272 34 L C -0.845 176.011 176.870 -0.024 0.000 1.109 34 L CA -0.338 54.489 54.840 -0.021 0.000 0.952 34 L CB 1.009 43.057 42.059 -0.018 0.000 1.314 34 L HN 0.308 nan 8.230 nan 0.000 0.427 35 V N 4.890 124.786 119.914 -0.031 0.000 2.409 35 V HA 0.368 4.488 4.120 0.000 0.000 0.270 35 V C 0.940 177.007 176.094 -0.045 0.000 1.019 35 V CA 0.283 62.561 62.300 -0.037 0.000 1.066 35 V CB -0.073 31.726 31.823 -0.040 0.000 1.021 35 V HN 0.866 nan 8.190 nan 0.000 0.476 36 A N 7.711 130.504 122.820 -0.045 0.000 2.258 36 A HA 0.861 5.181 4.320 0.000 0.000 0.316 36 A C -0.029 177.516 177.584 -0.064 0.000 1.279 36 A CA -0.725 51.278 52.037 -0.056 0.000 0.876 36 A CB 0.658 19.630 19.000 -0.047 0.000 1.170 36 A HN 0.671 nan 8.150 nan 0.000 0.520 37 R N 1.357 121.814 120.500 -0.072 0.000 2.905 37 R HA 0.679 5.019 4.340 0.000 0.000 0.260 37 R C -0.712 175.546 176.300 -0.070 0.000 1.086 37 R CA -0.581 55.479 56.100 -0.067 0.000 0.978 37 R CB 1.730 31.996 30.300 -0.057 0.000 1.215 37 R HN 0.841 nan 8.270 nan 0.000 0.480 38 K N -0.357 120.011 120.400 -0.053 0.000 2.263 38 K HA 0.659 4.979 4.320 0.000 0.000 0.249 38 K C -0.732 175.858 176.600 -0.016 0.000 1.076 38 K CA -0.802 55.461 56.287 -0.041 0.000 0.884 38 K CB 2.092 34.570 32.500 -0.037 0.000 1.394 38 K HN 0.463 nan 8.250 nan 0.000 0.476 39 S N -0.813 114.888 115.700 0.003 0.000 2.565 39 S HA 0.200 4.670 4.470 0.000 0.000 0.269 39 S C -0.137 174.467 174.600 0.007 0.000 1.153 39 S CA -0.704 57.511 58.200 0.025 0.000 0.835 39 S CB 1.118 64.366 63.200 0.081 0.000 1.122 39 S HN 0.668 nan 8.310 nan 0.000 0.462 40 N N 1.955 120.658 118.700 0.005 0.000 2.094 40 N HA -0.102 4.638 4.740 0.000 0.000 0.191 40 N C 1.086 176.572 175.510 -0.040 0.000 1.023 40 N CA 1.579 54.623 53.050 -0.010 0.000 0.857 40 N CB -0.190 38.296 38.487 -0.003 0.000 1.013 40 N HN 0.577 nan 8.380 nan 0.000 0.426 41 K N -1.112 119.237 120.400 -0.085 0.000 2.335 41 K HA 0.113 4.433 4.320 0.000 0.000 0.195 41 K C 0.340 176.696 176.600 -0.407 0.000 1.058 41 K CA 0.347 56.484 56.287 -0.250 0.000 0.988 41 K CB 0.446 32.736 32.500 -0.352 0.000 0.880 41 K HN 0.230 nan 8.250 nan 0.000 0.513 42 H N -0.554 118.542 119.070 0.043 0.000 2.812 42 H HA 0.451 5.007 4.556 0.000 0.000 0.355 42 H C -0.885 174.394 175.328 -0.083 0.000 1.207 42 H CA -0.798 55.260 56.048 0.016 0.000 1.217 42 H CB 2.006 31.831 29.762 0.106 0.000 1.874 42 H HN -0.308 nan 8.280 nan 0.000 0.581 43 V N 1.486 121.395 119.914 -0.008 0.000 2.569 43 V HA 0.351 4.471 4.120 0.000 0.000 0.301 43 V C -0.191 175.736 176.094 -0.278 0.000 1.044 43 V CA -0.734 61.499 62.300 -0.111 0.000 0.874 43 V CB 2.374 34.167 31.823 -0.050 0.000 1.002 43 V HN 0.618 nan 8.190 nan 0.000 0.424 44 R N 3.357 123.700 120.500 -0.261 0.000 2.686 44 R HA 0.890 5.230 4.340 0.000 0.000 0.286 44 R C -0.977 175.237 176.300 -0.143 0.000 0.969 44 R CA -0.318 55.618 56.100 -0.274 0.000 0.898 44 R CB 2.100 32.214 30.300 -0.311 0.000 1.183 44 R HN 0.850 nan 8.270 nan 0.000 0.456 45 A N 3.578 126.329 122.820 -0.114 0.000 2.374 45 A HA 0.481 4.801 4.320 0.000 0.000 0.305 45 A C -1.411 176.135 177.584 -0.063 0.000 1.053 45 A CA -0.678 51.309 52.037 -0.083 0.000 0.726 45 A CB 1.803 20.750 19.000 -0.089 0.000 1.229 45 A HN 0.740 nan 8.150 nan 0.000 0.431 46 Q N 1.651 121.420 119.800 -0.051 0.000 2.323 46 Q HA 0.421 4.761 4.340 0.000 0.000 0.271 46 Q C -1.237 174.742 176.000 -0.035 0.000 1.048 46 Q CA -0.722 55.059 55.803 -0.038 0.000 0.792 46 Q CB 2.654 31.373 28.738 -0.031 0.000 1.280 46 Q HN 0.577 nan 8.270 nan 0.000 0.441 47 L N 3.694 124.898 121.223 -0.031 0.000 2.295 47 L HA 0.361 4.701 4.340 0.000 0.000 0.288 47 L C -0.745 176.111 176.870 -0.022 0.000 1.079 47 L CA -0.039 54.785 54.840 -0.027 0.000 0.830 47 L CB 0.802 42.845 42.059 -0.027 0.000 1.200 47 L HN 0.486 nan 8.230 nan 0.000 0.438 48 V N 3.818 123.718 119.914 -0.023 0.000 2.532 48 V HA 0.567 4.687 4.120 0.000 0.000 0.295 48 V C 0.418 176.501 176.094 -0.018 0.000 1.041 48 V CA -0.384 61.904 62.300 -0.021 0.000 0.926 48 V CB 2.095 33.903 31.823 -0.026 0.000 0.992 48 V HN 0.763 nan 8.190 nan 0.000 0.457 49 T N 3.513 118.058 114.554 -0.015 0.000 2.896 49 T HA 0.579 4.929 4.350 0.000 0.000 0.297 49 T C -1.057 173.636 174.700 -0.011 0.000 1.108 49 T CA -0.440 61.653 62.100 -0.012 0.000 1.004 49 T CB 1.550 70.412 68.868 -0.010 0.000 1.159 49 T HN 0.337 nan 8.240 nan 0.000 0.499 50 L N 2.307 123.525 121.223 -0.008 0.000 2.397 50 L HA 0.717 5.057 4.340 0.000 0.000 0.271 50 L C 0.687 177.556 176.870 -0.003 0.000 1.148 50 L CA 0.707 55.543 54.840 -0.006 0.000 0.825 50 L CB 0.788 42.844 42.059 -0.004 0.000 1.117 50 L HN 0.826 nan 8.230 nan 0.000 0.456 51 G N 2.965 111.765 108.800 -0.001 0.000 2.695 51 G HA2 0.530 4.491 3.960 0.000 0.000 0.290 51 G HA3 0.530 4.491 3.960 0.000 0.000 0.290 51 G C -2.401 172.501 174.900 0.003 0.000 1.410 51 G CA -0.642 44.458 45.100 0.001 0.000 0.844 51 G HN 0.448 nan 8.290 nan 0.000 0.478 52 P HA 0.045 nan 4.420 nan 0.000 0.226 52 P C 0.757 178.061 177.300 0.006 0.000 1.153 52 P CA 0.842 63.945 63.100 0.005 0.000 0.777 52 P CB 0.371 32.073 31.700 0.003 0.000 0.794 53 N N -1.639 117.065 118.700 0.006 0.000 2.143 53 N HA 0.265 5.005 4.740 0.000 0.000 0.222 53 N C 0.734 176.250 175.510 0.009 0.000 1.264 53 N CA 0.578 53.633 53.050 0.008 0.000 0.897 53 N CB 1.836 40.327 38.487 0.006 0.000 1.092 53 N HN 0.114 nan 8.380 nan 0.000 0.516 54 G N 0.264 109.068 108.800 0.008 0.000 2.369 54 G HA2 -0.046 3.914 3.960 0.000 0.000 0.293 54 G HA3 -0.046 3.914 3.960 0.000 0.000 0.293 54 G C -2.034 172.866 174.900 0.001 0.000 1.301 54 G CA -0.830 44.274 45.100 0.007 0.000 0.913 54 G HN -0.094 nan 8.290 nan 0.000 0.540 55 D N 0.555 120.952 120.400 -0.005 0.000 2.382 55 D HA 0.392 5.032 4.640 0.000 0.000 0.240 55 D C -0.509 175.786 176.300 -0.008 0.000 1.146 55 D CA 0.408 54.402 54.000 -0.010 0.000 0.897 55 D CB 1.007 41.796 40.800 -0.019 0.000 1.197 55 D HN 0.281 nan 8.370 nan 0.000 0.432 56 D N 0.385 120.780 120.400 -0.008 0.000 2.278 56 D HA 0.215 4.855 4.640 0.000 0.000 0.245 56 D C -0.463 175.831 176.300 -0.010 0.000 1.052 56 D CA -0.269 53.727 54.000 -0.007 0.000 0.834 56 D CB 1.626 42.423 40.800 -0.006 0.000 1.194 56 D HN 0.027 nan 8.370 nan 0.000 0.481 57 T N 2.869 117.418 114.554 -0.009 0.000 2.832 57 T HA 0.142 4.492 4.350 0.000 0.000 0.313 57 T C 1.509 176.203 174.700 -0.010 0.000 1.035 57 T CA -0.407 61.687 62.100 -0.011 0.000 0.950 57 T CB 0.536 69.397 68.868 -0.010 0.000 0.984 57 T HN 0.079 nan 8.240 nan 0.000 0.486 58 L N 2.442 123.659 121.223 -0.011 0.000 2.291 58 L HA 0.369 4.709 4.340 0.000 0.000 0.214 58 L C 1.230 178.093 176.870 -0.012 0.000 1.120 58 L CA 0.768 55.602 54.840 -0.011 0.000 0.799 58 L CB -0.537 41.515 42.059 -0.011 0.000 0.925 58 L HN 0.773 nan 8.230 nan 0.000 0.446 59 A N -2.048 120.763 122.820 -0.015 0.000 2.583 59 A HA 0.702 5.022 4.320 0.000 0.000 0.292 59 A C -0.815 176.756 177.584 -0.022 0.000 1.045 59 A CA -0.008 52.019 52.037 -0.017 0.000 0.672 59 A CB 0.799 19.786 19.000 -0.021 0.000 1.283 59 A HN 0.001 nan 8.150 nan 0.000 0.419 60 S N -0.626 115.060 115.700 -0.023 0.000 2.595 60 S HA 0.951 5.421 4.470 0.000 0.000 0.270 60 S C -0.695 173.889 174.600 -0.028 0.000 1.145 60 S CA -0.111 58.072 58.200 -0.027 0.000 0.825 60 S CB 1.075 64.266 63.200 -0.015 0.000 1.107 60 S HN 2.581 nan 8.310 nan 0.000 0.461 61 A N 1.282 124.079 122.820 -0.039 0.000 2.475 61 A HA 0.845 5.165 4.320 0.000 0.000 0.301 61 A C -1.295 176.280 177.584 -0.015 0.000 1.059 61 A CA -0.510 51.501 52.037 -0.042 0.000 0.710 61 A CB 1.455 20.396 19.000 -0.098 0.000 1.288 61 A HN 1.001 nan 8.150 nan 0.000 0.408 62 H N 0.919 119.934 119.070 -0.093 0.000 2.747 62 H HA 0.462 5.018 4.556 0.000 0.000 0.371 62 H C 1.179 176.448 175.328 -0.099 0.000 1.161 62 H CA 0.191 56.184 56.048 -0.093 0.000 1.167 62 H CB 2.490 32.188 29.762 -0.108 0.000 1.732 62 H HN 0.719 nan 8.280 nan 0.000 0.544 63 S N 1.777 117.599 115.700 0.204 0.000 2.447 63 S HA -0.182 4.288 4.470 0.000 0.000 0.233 63 S C 1.968 176.708 174.600 0.233 0.000 1.006 63 S CA 1.224 59.532 58.200 0.180 0.000 0.957 63 S CB -0.333 63.005 63.200 0.231 0.000 0.773 63 S HN 0.622 nan 8.310 nan 0.000 0.507 64 S N 3.752 119.603 115.700 0.253 0.000 2.344 64 S HA -0.210 4.260 4.470 0.000 0.000 0.217 64 S C 1.522 176.125 174.600 0.005 0.000 1.033 64 S CA 1.225 59.383 58.200 -0.071 0.000 1.017 64 S CB -1.281 61.594 63.200 -0.541 0.000 0.941 64 S HN 0.777 nan 8.310 nan 0.000 0.430 65 D N 1.252 121.641 120.400 -0.018 0.000 2.370 65 D HA -0.001 4.639 4.640 0.000 0.000 0.256 65 D C 1.452 177.815 176.300 0.105 0.000 1.197 65 D CA 0.080 54.115 54.000 0.060 0.000 0.922 65 D CB -0.049 40.786 40.800 0.057 0.000 0.911 65 D HN 0.386 nan 8.370 nan 0.000 0.517 66 L N 1.050 122.305 121.223 0.052 0.000 2.168 66 L HA 0.164 4.504 4.340 0.000 0.000 0.203 66 L C 2.464 179.422 176.870 0.146 0.000 1.078 66 L CA 1.247 56.056 54.840 -0.051 0.000 0.780 66 L CB -0.705 41.210 42.059 -0.240 0.000 0.939 66 L HN 0.062 nan 8.230 nan 0.000 0.451 67 A N -0.437 122.525 122.820 0.236 0.000 1.917 67 A HA -0.329 3.991 4.320 0.000 0.000 0.219 67 A C 2.242 179.994 177.584 0.281 0.000 1.182 67 A CA 1.979 54.211 52.037 0.326 0.000 0.633 67 A CB -0.916 18.232 19.000 0.247 0.000 0.819 67 A HN 0.636 nan 8.150 nan 0.000 0.448 68 E N -1.645 118.705 120.200 0.249 0.000 2.301 68 E HA -0.251 4.099 4.350 0.000 0.000 0.202 68 E C 0.763 177.402 176.600 0.066 0.000 1.017 68 E CA 1.551 58.040 56.400 0.149 0.000 0.831 68 E CB -0.197 29.585 29.700 0.137 0.000 0.742 68 E HN 0.794 nan 8.360 nan 0.000 0.491 69 Y N -0.970 119.379 120.300 0.081 0.000 2.467 69 Y HA 0.362 4.912 4.550 0.000 0.000 0.250 69 Y C 0.809 176.795 175.900 0.142 0.000 1.155 69 Y CA 0.282 58.431 58.100 0.081 0.000 1.249 69 Y CB 1.508 39.992 38.460 0.041 0.000 1.146 69 Y HN 0.103 nan 8.280 nan 0.000 0.524 70 G N -0.152 108.847 108.800 0.331 0.000 2.978 70 G HA2 -0.168 3.792 3.960 0.000 0.000 0.193 70 G HA3 -0.168 3.792 3.960 0.000 0.000 0.193 70 G C -0.957 174.279 174.900 0.560 0.000 1.038 70 G CA -0.812 44.512 45.100 0.374 0.000 1.103 70 G HN 0.246 nan 8.290 nan 0.000 0.574 71 W N 1.647 123.048 121.300 0.169 0.000 2.830 71 W HA 0.566 5.227 4.660 0.000 0.000 0.335 71 W C 0.098 176.671 176.519 0.091 0.000 1.043 71 W CA -0.694 56.668 57.345 0.028 0.000 1.239 71 W CB 1.960 31.389 29.460 -0.052 0.000 1.378 71 W HN 0.400 nan 8.180 nan 0.000 0.456 72 E N 3.377 123.457 120.200 -0.201 0.000 2.453 72 E HA 0.215 4.565 4.350 0.000 0.000 0.211 72 E C 0.853 176.970 176.600 -0.805 0.000 0.897 72 E CA 0.258 56.533 56.400 -0.207 0.000 1.063 72 E CB 0.668 30.506 29.700 0.231 0.000 1.080 72 E HN 0.356 nan 8.360 nan 0.000 0.512 73 A N 1.911 123.726 122.820 -1.674 0.000 2.325 73 A HA 0.348 4.668 4.320 0.000 0.000 0.260 73 A C -2.034 175.070 177.584 -0.799 0.000 1.133 73 A CA -0.947 50.059 52.037 -1.718 0.000 0.801 73 A CB -0.381 17.572 19.000 -1.746 0.000 1.092 73 A HN 0.073 nan 8.150 nan 0.000 0.504 74 P HA 0.126 nan 4.420 nan 0.000 0.293 74 P C 0.721 178.075 177.300 0.090 0.000 1.285 74 P CA 1.430 64.410 63.100 -0.200 0.000 0.775 74 P CB 0.242 31.855 31.700 -0.145 0.000 1.351 75 T N -6.916 107.689 114.554 0.085 0.000 3.186 75 T HA 0.225 4.575 4.350 0.000 0.000 0.292 75 T C 1.391 176.140 174.700 0.081 0.000 0.915 75 T CA 0.186 62.388 62.100 0.169 0.000 0.902 75 T CB -0.649 68.376 68.868 0.261 0.000 1.192 75 T HN 0.386 nan 8.240 nan 0.000 0.563 76 G N 2.267 111.084 108.800 0.029 0.000 2.985 76 G HA2 0.267 4.228 3.960 0.000 0.000 0.209 76 G HA3 0.267 4.228 3.960 0.000 0.000 0.209 76 G C 0.319 175.257 174.900 0.062 0.000 1.165 76 G CA -0.086 45.025 45.100 0.019 0.000 0.776 76 G HN 0.727 nan 8.290 nan 0.000 0.541 77 N N -1.272 117.492 118.700 0.106 0.000 0.000 77 N HA 0.849 5.589 4.740 0.000 0.000 0.000 77 N C -0.159 175.425 175.510 0.124 0.000 0.000 77 N CA -0.748 52.378 53.050 0.127 0.000 0.000 77 N CB 1.051 39.638 38.487 0.168 0.000 0.000 77 N HN 0.139 nan 8.380 nan 0.000 0.000 78 M N -2.766 nan 119.600 nan 0.000 0.000 78 M HA 0.296 4.776 4.480 0.000 0.000 0.000 78 M C -2.532 173.817 176.300 0.082 0.000 0.000 78 M CA -1.347 54.039 55.300 0.143 0.000 0.000 78 M CB -0.539 32.152 32.600 0.152 0.000 0.000 78 M HN 0.329 nan 8.290 nan 0.000 0.000 79 P HA -0.109 nan 4.420 nan 0.000 0.218 79 P C 1.528 178.922 177.300 0.157 0.000 1.148 79 P CA 2.667 65.708 63.100 -0.098 0.000 0.822 79 P CB 0.251 31.909 31.700 -0.070 0.000 0.784 80 S N -0.728 115.078 115.700 0.175 0.000 2.359 80 S HA -0.203 4.267 4.470 0.000 0.000 0.224 80 S C 1.987 176.587 174.600 -0.000 0.000 1.035 80 S CA 1.560 59.788 58.200 0.047 0.000 1.018 80 S CB -1.083 62.222 63.200 0.175 0.000 0.876 80 S HN 0.087 nan 8.310 nan 0.000 0.448 81 A N 0.269 123.124 122.820 0.059 0.000 1.877 81 A HA -0.081 4.239 4.320 0.000 0.000 0.216 81 A C 2.036 179.656 177.584 0.061 0.000 1.186 81 A CA 1.815 53.873 52.037 0.035 0.000 0.620 81 A CB -1.412 17.612 19.000 0.041 0.000 0.822 81 A HN 0.794 nan 8.150 nan 0.000 0.443 82 Y N 0.674 120.995 120.300 0.036 0.000 2.081 82 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 82 Y C 2.025 177.965 175.900 0.067 0.000 1.163 82 Y CA 2.175 60.335 58.100 0.100 0.000 1.135 82 Y CB -0.401 38.189 38.460 0.217 0.000 0.970 82 Y HN 0.230 nan 8.280 nan 0.000 0.498 83 L N -0.546 120.875 121.223 0.329 0.000 2.043 83 L HA -0.318 4.022 4.340 0.000 0.000 0.212 83 L C 2.392 179.160 176.870 -0.169 0.000 1.075 83 L CA 2.010 56.882 54.840 0.052 0.000 0.752 83 L CB -1.153 40.799 42.059 -0.178 0.000 0.891 83 L HN 0.299 nan 8.230 nan 0.000 0.432 84 T N -0.286 114.168 114.554 -0.166 0.000 2.652 84 T HA -0.176 4.174 4.350 0.000 0.000 0.267 84 T C 1.857 176.447 174.700 -0.182 0.000 1.039 84 T CA 1.514 63.509 62.100 -0.175 0.000 1.153 84 T CB -0.776 68.012 68.868 -0.134 0.000 0.863 84 T HN 0.588 nan 8.240 nan 0.000 0.428 85 G N 1.546 110.230 108.800 -0.193 0.000 2.469 85 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 85 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 85 G C 1.538 176.288 174.900 -0.251 0.000 1.150 85 G CA 1.050 46.024 45.100 -0.211 0.000 0.763 85 G HN 0.426 nan 8.290 nan 0.000 0.561 86 L N 0.148 121.164 121.223 -0.345 0.000 2.046 86 L HA 0.053 4.393 4.340 0.000 0.000 0.208 86 L C 2.502 179.255 176.870 -0.195 0.000 1.077 86 L CA 1.663 56.330 54.840 -0.288 0.000 0.747 86 L CB -0.718 41.173 42.059 -0.281 0.000 0.896 86 L HN 0.192 nan 8.230 nan 0.000 0.432 87 L N 0.151 121.247 121.223 -0.210 0.000 2.017 87 L HA -0.089 4.251 4.340 0.000 0.000 0.208 87 L C 2.524 179.302 176.870 -0.154 0.000 1.073 87 L CA 2.220 56.931 54.840 -0.214 0.000 0.745 87 L CB -1.346 40.537 42.059 -0.294 0.000 0.894 87 L HN 0.310 nan 8.230 nan 0.000 0.432 88 A N -0.631 122.106 122.820 -0.140 0.000 1.902 88 A HA -0.061 4.259 4.320 0.000 0.000 0.217 88 A C 2.350 179.880 177.584 -0.090 0.000 1.181 88 A CA 1.536 53.513 52.037 -0.101 0.000 0.623 88 A CB -1.580 17.363 19.000 -0.095 0.000 0.818 88 A HN 0.538 nan 8.150 nan 0.000 0.443 89 G N -0.119 108.616 108.800 -0.109 0.000 2.422 89 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 89 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 89 G C 1.550 176.406 174.900 -0.074 0.000 1.146 89 G CA 1.093 46.137 45.100 -0.093 0.000 0.769 89 G HN 0.445 nan 8.290 nan 0.000 0.547 90 L N -0.391 120.784 121.223 -0.080 0.000 2.027 90 L HA -0.025 4.315 4.340 0.000 0.000 0.206 90 L C 3.157 180.003 176.870 -0.041 0.000 1.074 90 L CA 1.119 55.925 54.840 -0.057 0.000 0.745 90 L CB -0.383 41.637 42.059 -0.063 0.000 0.898 90 L HN 0.114 nan 8.230 nan 0.000 0.433 91 R N 0.040 120.512 120.500 -0.046 0.000 2.081 91 R HA -0.136 4.204 4.340 0.000 0.000 0.235 91 R C 2.471 178.757 176.300 -0.025 0.000 1.131 91 R CA 1.258 57.341 56.100 -0.028 0.000 0.960 91 R CB -0.582 29.700 30.300 -0.030 0.000 0.856 91 R HN 0.372 nan 8.270 nan 0.000 0.436 92 A N 1.275 124.075 122.820 -0.034 0.000 1.859 92 A HA -0.244 4.076 4.320 0.000 0.000 0.217 92 A C 2.076 179.647 177.584 -0.022 0.000 1.198 92 A CA 1.358 53.378 52.037 -0.029 0.000 0.629 92 A CB -0.514 18.464 19.000 -0.036 0.000 0.830 92 A HN 0.236 nan 8.150 nan 0.000 0.446 93 Q N -0.598 119.187 119.800 -0.025 0.000 2.133 93 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 93 Q C 1.908 177.900 176.000 -0.013 0.000 0.991 93 Q CA 1.698 57.489 55.803 -0.019 0.000 0.867 93 Q CB -0.474 28.252 28.738 -0.021 0.000 0.911 93 Q HN 0.655 nan 8.270 nan 0.000 0.417 94 E N -0.093 120.101 120.200 -0.011 0.000 2.209 94 E HA -0.106 4.244 4.350 0.000 0.000 0.196 94 E C 1.305 177.903 176.600 -0.005 0.000 0.993 94 E CA 0.969 57.366 56.400 -0.005 0.000 0.819 94 E CB -0.012 29.688 29.700 -0.001 0.000 0.745 94 E HN 0.319 nan 8.360 nan 0.000 0.477 95 A N -0.785 122.031 122.820 -0.008 0.000 2.307 95 A HA 0.382 4.702 4.320 0.000 0.000 0.218 95 A C 1.595 179.175 177.584 -0.007 0.000 1.228 95 A CA 0.985 53.018 52.037 -0.007 0.000 0.857 95 A CB 0.016 19.011 19.000 -0.008 0.000 0.897 95 A HN 0.256 nan 8.150 nan 0.000 0.495 96 G N -1.260 107.535 108.800 -0.008 0.000 2.268 96 G HA2 -0.256 3.704 3.960 0.000 0.000 0.240 96 G HA3 -0.256 3.704 3.960 0.000 0.000 0.240 96 G C 0.395 175.289 174.900 -0.009 0.000 1.010 96 G CA 0.049 45.145 45.100 -0.007 0.000 0.618 96 G HN 0.846 nan 8.290 nan 0.000 0.516 97 V N 1.333 121.241 119.914 -0.011 0.000 2.584 97 V HA 0.202 4.322 4.120 0.000 0.000 0.303 97 V C 1.303 177.389 176.094 -0.014 0.000 1.035 97 V CA 1.898 64.190 62.300 -0.013 0.000 1.172 97 V CB 1.065 32.879 31.823 -0.016 0.000 0.896 97 V HN 0.602 nan 8.190 nan 0.000 0.486 98 E N 2.420 122.613 120.200 -0.012 0.000 2.414 98 E HA 0.136 4.486 4.350 0.000 0.000 0.208 98 E C 0.296 176.889 176.600 -0.012 0.000 0.820 98 E CA 0.031 56.423 56.400 -0.013 0.000 1.143 98 E CB 0.829 30.524 29.700 -0.009 0.000 1.150 98 E HN 0.933 nan 8.360 nan 0.000 0.540 99 E N 0.560 120.755 120.200 -0.009 0.000 2.343 99 E HA 0.784 5.134 4.350 0.000 0.000 0.270 99 E C -1.018 175.578 176.600 -0.006 0.000 0.895 99 E CA -1.071 55.326 56.400 -0.006 0.000 0.767 99 E CB 2.588 32.287 29.700 -0.001 0.000 1.248 99 E HN 0.021 nan 8.360 nan 0.000 0.440 100 A N 1.163 123.981 122.820 -0.003 0.000 2.533 100 A HA 0.717 5.037 4.320 0.000 0.000 0.293 100 A C -1.499 176.090 177.584 0.008 0.000 1.228 100 A CA -0.725 51.310 52.037 -0.002 0.000 0.689 100 A CB 1.879 20.873 19.000 -0.010 0.000 1.303 100 A HN 0.372 nan 8.150 nan 0.000 0.444 101 V N 0.849 120.768 119.914 0.008 0.000 2.567 101 V HA 0.322 4.442 4.120 0.000 0.000 0.298 101 V C -0.795 175.311 176.094 0.021 0.000 1.047 101 V CA -0.385 61.926 62.300 0.018 0.000 0.880 101 V CB 1.421 33.252 31.823 0.013 0.000 1.009 101 V HN 0.907 nan 8.190 nan 0.000 0.429 102 L N 4.829 126.075 121.223 0.040 0.000 2.660 102 L HA 0.167 4.507 4.340 0.000 0.000 0.272 102 L C 0.250 177.143 176.870 0.039 0.000 1.194 102 L CA 1.025 55.896 54.840 0.051 0.000 0.945 102 L CB 0.102 42.224 42.059 0.106 0.000 1.212 102 L HN 0.751 nan 8.230 nan 0.000 0.490 103 D N 5.859 126.267 120.400 0.013 0.000 2.472 103 D HA 0.096 4.736 4.640 0.000 0.000 0.234 103 D C 0.872 177.164 176.300 -0.014 0.000 1.088 103 D CA -0.415 53.583 54.000 -0.003 0.000 0.882 103 D CB 0.533 41.320 40.800 -0.022 0.000 1.037 103 D HN 0.663 nan 8.370 nan 0.000 0.520 104 I N 0.928 121.492 120.570 -0.011 0.000 3.686 104 I HA 0.306 4.476 4.170 0.000 0.000 0.308 104 I C 1.177 177.263 176.117 -0.052 0.000 1.254 104 I CA -0.215 61.058 61.300 -0.045 0.000 1.175 104 I CB -0.350 37.603 38.000 -0.077 0.000 1.009 104 I HN 0.390 nan 8.210 nan 0.000 0.459 105 G N 2.805 111.579 108.800 -0.042 0.000 2.672 105 G HA2 -0.352 3.608 3.960 0.000 0.000 0.324 105 G HA3 -0.352 3.608 3.960 0.000 0.000 0.324 105 G C 0.365 175.242 174.900 -0.039 0.000 1.286 105 G CA 0.683 45.756 45.100 -0.046 0.000 1.004 105 G HN 0.430 nan 8.290 nan 0.000 0.548 106 L N 1.593 122.794 121.223 -0.037 0.000 2.688 106 L HA 0.266 4.606 4.340 0.000 0.000 0.234 106 L C 0.650 177.497 176.870 -0.038 0.000 1.192 106 L CA -0.295 54.528 54.840 -0.028 0.000 0.984 106 L CB -0.511 41.538 42.059 -0.017 0.000 1.232 106 L HN 0.301 nan 8.230 nan 0.000 0.465 107 N N -0.959 117.706 118.700 -0.059 0.000 2.495 107 N HA 0.246 4.986 4.740 0.000 0.000 0.280 107 N C -0.309 175.146 175.510 -0.093 0.000 1.168 107 N CA -0.150 52.850 53.050 -0.083 0.000 0.978 107 N CB 1.113 39.530 38.487 -0.116 0.000 1.191 107 N HN -0.113 nan 8.380 nan 0.000 0.497 108 S N 1.094 116.733 115.700 -0.101 0.000 2.554 108 S HA 0.323 4.793 4.470 0.000 0.000 0.278 108 S C -2.237 172.268 174.600 -0.158 0.000 1.242 108 S CA -0.968 57.178 58.200 -0.089 0.000 1.051 108 S CB 1.129 64.294 63.200 -0.058 0.000 0.986 108 S HN 0.405 nan 8.310 nan 0.000 0.502 109 P HA 0.126 nan 4.420 nan 0.000 0.238 109 P C -0.568 176.768 177.300 0.061 0.000 1.714 109 P CA -0.110 62.954 63.100 -0.059 0.000 0.908 109 P CB -0.995 30.811 31.700 0.178 0.000 1.893 110 T N 1.135 115.641 114.554 -0.080 0.000 2.901 110 T HA 0.203 4.554 4.350 0.000 0.000 0.301 110 T C -2.306 172.505 174.700 0.185 0.000 1.012 110 T CA -1.635 60.484 62.100 0.032 0.000 1.135 110 T CB -0.100 68.748 68.868 -0.033 0.000 0.936 110 T HN 0.023 nan 8.240 nan 0.000 0.539 111 P HA 0.236 nan 4.420 nan 0.000 0.267 111 P C 1.123 178.538 177.300 0.191 0.000 1.205 111 P CA 0.788 64.034 63.100 0.243 0.000 0.765 111 P CB 0.304 32.074 31.700 0.116 0.000 0.828 112 G N 1.929 110.888 108.800 0.265 0.000 2.184 112 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 112 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 112 G C 0.546 175.509 174.900 0.104 0.000 0.975 112 G CA 0.171 45.364 45.100 0.155 0.000 0.642 112 G HN 0.561 nan 8.290 nan 0.000 0.536 113 S N -0.177 115.572 115.700 0.083 0.000 2.580 113 S HA 0.273 4.744 4.470 0.000 0.000 0.266 113 S C 1.618 176.200 174.600 -0.031 0.000 1.354 113 S CA 0.476 58.646 58.200 -0.051 0.000 1.008 113 S CB 0.984 64.071 63.200 -0.189 0.000 0.898 113 S HN 0.471 nan 8.310 nan 0.000 0.555 114 K N 0.784 121.154 120.400 -0.049 0.000 2.103 114 K HA -0.134 4.186 4.320 0.000 0.000 0.207 114 K C 2.020 178.604 176.600 -0.027 0.000 1.048 114 K CA 1.451 57.730 56.287 -0.014 0.000 0.930 114 K CB -0.582 31.908 32.500 -0.016 0.000 0.716 114 K HN 0.603 nan 8.250 nan 0.000 0.444 115 V N -1.563 118.278 119.914 -0.122 0.000 2.490 115 V HA -0.196 3.924 4.120 0.000 0.000 0.250 115 V C 1.868 177.951 176.094 -0.019 0.000 1.061 115 V CA 1.429 63.649 62.300 -0.134 0.000 1.064 115 V CB -0.867 30.805 31.823 -0.251 0.000 0.670 115 V HN 0.175 nan 8.190 nan 0.000 0.461 116 F N 0.986 120.943 119.950 0.010 0.000 2.234 116 F HA 0.181 4.708 4.527 0.000 0.000 0.296 116 F C 2.816 178.639 175.800 0.039 0.000 1.089 116 F CA 0.733 58.747 58.000 0.023 0.000 1.343 116 F CB -0.354 38.665 39.000 0.031 0.000 1.040 116 F HN 0.256 nan 8.300 nan 0.000 0.498 117 A N 1.088 124.051 122.820 0.239 0.000 1.892 117 A HA -0.212 4.108 4.320 0.000 0.000 0.218 117 A C 2.102 179.770 177.584 0.140 0.000 1.188 117 A CA 1.640 53.812 52.037 0.225 0.000 0.631 117 A CB -1.104 18.006 19.000 0.184 0.000 0.822 117 A HN 0.377 nan 8.150 nan 0.000 0.447 118 I N -0.744 119.862 120.570 0.061 0.000 2.091 118 I HA -0.386 3.784 4.170 0.000 0.000 0.239 118 I C 2.853 178.939 176.117 -0.052 0.000 1.061 118 I CA 2.141 63.422 61.300 -0.032 0.000 1.317 118 I CB -0.563 37.417 38.000 -0.034 0.000 1.031 118 I HN 0.577 nan 8.210 nan 0.000 0.401 119 Q N 0.930 120.750 119.800 0.033 0.000 2.082 119 Q HA -0.344 3.997 4.340 0.000 0.000 0.211 119 Q C 2.125 178.097 176.000 -0.047 0.000 1.002 119 Q CA 2.605 58.423 55.803 0.025 0.000 0.868 119 Q CB -0.211 28.606 28.738 0.131 0.000 0.931 119 Q HN 0.527 nan 8.270 nan 0.000 0.414 120 E N -1.137 119.063 120.200 -0.001 0.000 2.058 120 E HA -0.182 4.169 4.350 0.000 0.000 0.194 120 E C 1.901 178.417 176.600 -0.141 0.000 0.997 120 E CA 1.316 57.710 56.400 -0.010 0.000 0.801 120 E CB -0.489 29.329 29.700 0.198 0.000 0.746 120 E HN 0.540 nan 8.360 nan 0.000 0.450 121 G N 0.331 108.866 108.800 -0.443 0.000 2.442 121 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 121 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 121 G C 1.605 176.263 174.900 -0.404 0.000 1.141 121 G CA 0.894 45.453 45.100 -0.903 0.000 0.763 121 G HN 0.431 nan 8.290 nan 0.000 0.554 122 A N 0.396 123.060 122.820 -0.259 0.000 1.970 122 A HA 0.236 4.556 4.320 0.000 0.000 0.216 122 A C 2.342 179.844 177.584 -0.137 0.000 1.170 122 A CA 0.782 52.718 52.037 -0.168 0.000 0.645 122 A CB -0.183 18.744 19.000 -0.121 0.000 0.816 122 A HN 0.365 nan 8.150 nan 0.000 0.447 123 I N -0.358 120.121 120.570 -0.152 0.000 2.353 123 I HA -0.195 3.975 4.170 0.000 0.000 0.248 123 I C 1.813 177.851 176.117 -0.133 0.000 1.119 123 I CA 1.445 62.647 61.300 -0.164 0.000 1.417 123 I CB -0.437 37.391 38.000 -0.286 0.000 1.078 123 I HN 0.206 nan 8.210 nan 0.000 0.421 124 D N 1.337 121.666 120.400 -0.119 0.000 2.144 124 D HA -0.113 4.528 4.640 0.000 0.000 0.199 124 D C 2.082 178.348 176.300 -0.057 0.000 0.984 124 D CA 1.250 55.213 54.000 -0.061 0.000 0.834 124 D CB -0.080 40.737 40.800 0.029 0.000 0.955 124 D HN 0.278 nan 8.370 nan 0.000 0.465 125 A N -0.551 122.217 122.820 -0.086 0.000 2.259 125 A HA 0.297 4.617 4.320 0.000 0.000 0.212 125 A C 1.797 179.349 177.584 -0.054 0.000 1.178 125 A CA 1.333 53.328 52.037 -0.071 0.000 0.734 125 A CB -0.689 18.255 19.000 -0.094 0.000 0.774 125 A HN 0.327 nan 8.150 nan 0.000 0.481 126 G N -2.582 106.185 108.800 -0.054 0.000 2.175 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.244 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.244 126 G C -0.038 174.837 174.900 -0.040 0.000 0.982 126 G CA 0.144 45.219 45.100 -0.041 0.000 0.641 126 G HN 0.535 nan 8.290 nan 0.000 0.527 127 L N 1.785 122.977 121.223 -0.052 0.000 2.349 127 L HA 0.549 4.889 4.340 0.000 0.000 0.275 127 L C -0.273 176.574 176.870 -0.038 0.000 1.115 127 L CA -0.585 54.230 54.840 -0.043 0.000 0.820 127 L CB 1.047 43.076 42.059 -0.051 0.000 1.135 127 L HN 0.068 nan 8.230 nan 0.000 0.445 128 D N 5.640 126.029 120.400 -0.018 0.000 2.393 128 D HA 0.330 4.970 4.640 0.000 0.000 0.232 128 D C -0.481 175.827 176.300 0.014 0.000 1.192 128 D CA 0.364 54.365 54.000 0.002 0.000 0.882 128 D CB 0.337 41.142 40.800 0.008 0.000 1.038 128 D HN 0.295 nan 8.370 nan 0.000 0.499 129 I N 3.721 124.309 120.570 0.030 0.000 2.447 129 I HA 0.221 4.391 4.170 0.000 0.000 0.287 129 I C -2.302 173.905 176.117 0.150 0.000 1.023 129 I CA -2.304 59.028 61.300 0.053 0.000 1.083 129 I CB 2.353 40.361 38.000 0.014 0.000 1.245 129 I HN -0.084 nan 8.210 nan 0.000 0.434 130 P HA 0.001 nan 4.420 nan 0.000 0.257 130 P C -0.924 176.437 177.300 0.101 0.000 1.189 130 P CA 0.680 63.825 63.100 0.075 0.000 0.780 130 P CB 0.033 31.746 31.700 0.021 0.000 0.772 131 H N 1.861 120.900 119.070 -0.052 0.000 3.043 131 H HA 0.578 5.134 4.556 0.000 0.000 0.302 131 H C -1.128 174.136 175.328 -0.107 0.000 1.506 131 H CA -0.945 55.050 56.048 -0.087 0.000 1.282 131 H CB 1.454 31.166 29.762 -0.083 0.000 1.914 131 H HN 0.161 nan 8.280 nan 0.000 0.625 132 N N 0.651 119.248 118.700 -0.170 0.000 2.594 132 N HA 0.062 4.802 4.740 0.000 0.000 0.280 132 N C -0.274 175.171 175.510 -0.107 0.000 1.156 132 N CA -0.246 52.679 53.050 -0.210 0.000 0.831 132 N CB 1.221 39.590 38.487 -0.197 0.000 1.379 132 N HN 0.540 nan 8.380 nan 0.000 0.536 133 D N 1.756 122.144 120.400 -0.020 0.000 2.177 133 D HA -0.263 4.378 4.640 0.000 0.000 0.189 133 D C 0.777 177.062 176.300 -0.025 0.000 1.002 133 D CA 2.182 56.198 54.000 0.027 0.000 0.845 133 D CB -0.126 40.694 40.800 0.034 0.000 0.960 133 D HN 0.779 nan 8.370 nan 0.000 0.447 134 D N 0.396 120.773 120.400 -0.038 0.000 2.393 134 D HA -0.115 4.525 4.640 0.000 0.000 0.220 134 D C 1.581 177.854 176.300 -0.044 0.000 0.974 134 D CA 0.182 54.164 54.000 -0.031 0.000 0.931 134 D CB -0.257 40.526 40.800 -0.028 0.000 0.889 134 D HN 0.151 nan 8.370 nan 0.000 0.512 135 V N -0.278 119.573 119.914 -0.105 0.000 3.608 135 V HA 0.168 4.289 4.120 0.000 0.000 0.269 135 V C 0.316 176.345 176.094 -0.109 0.000 1.245 135 V CA -0.026 62.185 62.300 -0.150 0.000 1.138 135 V CB -0.230 31.373 31.823 -0.367 0.000 0.841 135 V HN 0.195 nan 8.190 nan 0.000 0.451 136 L N 1.629 122.817 121.223 -0.059 0.000 2.289 136 L HA 0.635 4.975 4.340 0.000 0.000 0.285 136 L C 0.783 177.704 176.870 0.085 0.000 1.049 136 L CA -0.293 54.575 54.840 0.047 0.000 0.804 136 L CB 1.130 43.219 42.059 0.051 0.000 1.195 136 L HN 0.182 nan 8.230 nan 0.000 0.428 137 A N 2.964 125.851 122.820 0.111 0.000 2.615 137 A HA 0.003 4.323 4.320 0.000 0.000 0.230 137 A C 0.216 177.857 177.584 0.095 0.000 1.062 137 A CA -0.175 51.904 52.037 0.069 0.000 0.758 137 A CB -0.053 18.962 19.000 0.025 0.000 0.995 137 A HN 0.848 nan 8.150 nan 0.000 0.511 138 D N 0.889 121.336 120.400 0.077 0.000 2.372 138 D HA -0.093 4.548 4.640 0.000 0.000 0.243 138 D C 1.214 177.639 176.300 0.207 0.000 1.121 138 D CA -0.503 53.574 54.000 0.127 0.000 0.898 138 D CB 0.388 41.244 40.800 0.093 0.000 1.202 138 D HN 0.812 nan 8.370 nan 0.000 0.428 139 W N 1.530 122.823 121.300 -0.013 0.000 2.278 139 W HA -0.380 4.280 4.660 0.000 0.000 0.339 139 W C 1.943 178.433 176.519 -0.048 0.000 1.348 139 W CA 1.258 58.588 57.345 -0.026 0.000 1.289 139 W CB -0.007 29.453 29.460 0.001 0.000 1.124 139 W HN 0.418 nan 8.180 nan 0.000 0.469 140 Q N -0.139 119.643 119.800 -0.029 0.000 2.133 140 Q HA -0.295 4.045 4.340 0.000 0.000 0.208 140 Q C 2.094 177.979 176.000 -0.193 0.000 0.991 140 Q CA 2.236 57.926 55.803 -0.189 0.000 0.867 140 Q CB -0.935 27.777 28.738 -0.044 0.000 0.911 140 Q HN 0.514 nan 8.270 nan 0.000 0.417 141 R N -0.115 120.331 120.500 -0.090 0.000 2.081 141 R HA -0.099 4.241 4.340 0.000 0.000 0.235 141 R C 2.129 178.330 176.300 -0.164 0.000 1.131 141 R CA 1.695 57.753 56.100 -0.070 0.000 0.960 141 R CB -0.095 30.106 30.300 -0.166 0.000 0.856 141 R HN 0.207 nan 8.270 nan 0.000 0.436 142 T N 0.517 114.929 114.554 -0.236 0.000 2.803 142 T HA -0.131 4.219 4.350 0.000 0.000 0.269 142 T C 1.736 175.874 174.700 -0.937 0.000 1.052 142 T CA 1.321 63.205 62.100 -0.360 0.000 1.136 142 T CB -0.157 68.623 68.868 -0.146 0.000 0.864 142 T HN 0.346 nan 8.240 nan 0.000 0.467 143 R N 0.010 119.864 120.500 -1.078 0.000 2.092 143 R HA 0.079 4.420 4.340 0.000 0.000 0.231 143 R C 1.978 177.869 176.300 -0.682 0.000 1.119 143 R CA 1.103 56.411 56.100 -1.321 0.000 0.970 143 R CB -0.040 29.825 30.300 -0.725 0.000 0.864 143 R HN 0.530 nan 8.270 nan 0.000 0.440 144 G N -1.638 106.986 108.800 -0.295 0.000 2.227 144 G HA2 -0.189 3.771 3.960 0.000 0.000 0.168 144 G HA3 -0.189 3.771 3.960 0.000 0.000 0.168 144 G C 0.800 175.611 174.900 -0.148 0.000 1.006 144 G CA 0.163 45.180 45.100 -0.139 0.000 0.684 144 G HN 0.376 nan 8.290 nan 0.000 0.489 145 A N 1.341 124.129 122.820 -0.054 0.000 1.892 145 A HA -0.133 4.187 4.320 0.000 0.000 0.218 145 A C 2.145 179.720 177.584 -0.016 0.000 1.188 145 A CA 2.567 54.587 52.037 -0.029 0.000 0.631 145 A CB -1.045 17.947 19.000 -0.013 0.000 0.822 145 A HN 1.341 nan 8.150 nan 0.000 0.447 146 H N -0.809 118.234 119.070 -0.045 0.000 2.431 146 H HA -0.134 4.423 4.556 0.000 0.000 0.297 146 H C 1.953 177.288 175.328 0.011 0.000 1.115 146 H CA 1.672 57.706 56.048 -0.024 0.000 1.277 146 H CB -0.857 28.881 29.762 -0.041 0.000 1.372 146 H HN 0.526 nan 8.280 nan 0.000 0.516 147 I N 0.720 120.945 120.570 -0.575 0.000 2.480 147 I HA -0.074 4.096 4.170 0.000 0.000 0.251 147 I C 2.671 178.714 176.117 -0.124 0.000 1.124 147 I CA 0.883 61.984 61.300 -0.331 0.000 1.444 147 I CB -0.373 37.382 38.000 -0.409 0.000 1.098 147 I HN 0.314 nan 8.210 nan 0.000 0.428 148 A N 0.987 123.739 122.820 -0.113 0.000 1.841 148 A HA -0.287 4.033 4.320 0.000 0.000 0.216 148 A C 2.051 179.612 177.584 -0.039 0.000 1.199 148 A CA 2.132 54.130 52.037 -0.065 0.000 0.621 148 A CB -0.975 18.002 19.000 -0.039 0.000 0.835 148 A HN 0.533 nan 8.150 nan 0.000 0.445 149 E N -1.687 118.509 120.200 -0.006 0.000 2.171 149 E HA -0.262 4.088 4.350 0.000 0.000 0.197 149 E C 1.836 178.478 176.600 0.071 0.000 0.997 149 E CA 1.555 57.968 56.400 0.022 0.000 0.810 149 E CB -0.352 29.369 29.700 0.036 0.000 0.738 149 E HN 0.768 nan 8.360 nan 0.000 0.467 150 Y N 1.926 122.179 120.300 -0.078 0.000 2.293 150 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 150 Y C 1.826 177.671 175.900 -0.092 0.000 1.137 150 Y CA 1.310 59.364 58.100 -0.076 0.000 1.202 150 Y CB -0.082 38.325 38.460 -0.089 0.000 0.990 150 Y HN -0.039 nan 8.280 nan 0.000 0.537 151 D N -0.290 120.000 120.400 -0.183 0.000 2.317 151 D HA -0.135 4.506 4.640 0.000 0.000 0.211 151 D C 1.667 177.864 176.300 -0.173 0.000 0.966 151 D CA 0.618 54.449 54.000 -0.281 0.000 0.876 151 D CB 0.171 40.825 40.800 -0.242 0.000 0.927 151 D HN 0.421 nan 8.370 nan 0.000 0.519 152 E N 0.802 120.945 120.200 -0.096 0.000 2.077 152 E HA -0.132 4.218 4.350 0.000 0.000 0.193 152 E C 0.973 177.533 176.600 -0.066 0.000 0.989 152 E CA 0.996 57.360 56.400 -0.060 0.000 0.800 152 E CB -0.172 29.514 29.700 -0.022 0.000 0.746 152 E HN 0.318 nan 8.360 nan 0.000 0.452 153 Q N 0.635 120.396 119.800 -0.065 0.000 2.516 153 Q HA -0.007 4.333 4.340 0.000 0.000 0.245 153 Q C 0.483 176.409 176.000 -0.123 0.000 0.958 153 Q CA -0.604 55.163 55.803 -0.060 0.000 0.959 153 Q CB -0.029 28.705 28.738 -0.006 0.000 1.403 153 Q HN 0.189 nan 8.270 nan 0.000 0.405 154 L N 1.107 122.259 121.223 -0.119 0.000 1.953 154 L HA -0.292 4.048 4.340 0.000 0.000 0.246 154 L C 1.578 178.384 176.870 -0.106 0.000 1.050 154 L CA 2.579 57.342 54.840 -0.128 0.000 1.041 154 L CB -0.452 41.551 42.059 -0.094 0.000 0.983 154 L HN 0.709 nan 8.230 nan 0.000 0.478 155 E N -2.213 117.942 120.200 -0.075 0.000 4.289 155 E HA -0.237 4.113 4.350 0.000 0.000 0.351 155 E C -0.507 176.059 176.600 -0.058 0.000 0.606 155 E CA 1.292 57.658 56.400 -0.057 0.000 1.464 155 E CB -0.818 28.852 29.700 -0.051 0.000 1.831 155 E HN 0.708 nan 8.360 nan 0.000 0.400 156 E N 0.135 120.289 120.200 -0.077 0.000 2.531 156 E HA 0.234 4.584 4.350 0.000 0.000 0.323 156 E C -2.754 173.790 176.600 -0.094 0.000 0.908 156 E CA -1.499 54.859 56.400 -0.069 0.000 0.792 156 E CB 1.639 31.304 29.700 -0.059 0.000 1.360 156 E HN -0.029 nan 8.360 nan 0.000 0.394 157 P HA -0.167 nan 4.420 nan 0.000 0.260 157 P C 0.612 177.843 177.300 -0.115 0.000 1.147 157 P CA 0.053 63.105 63.100 -0.080 0.000 0.758 157 P CB 0.437 32.121 31.700 -0.026 0.000 0.744 158 L N 5.063 126.157 121.223 -0.214 0.000 2.013 158 L HA -0.129 4.211 4.340 0.000 0.000 0.212 158 L C 0.449 177.203 176.870 -0.193 0.000 1.073 158 L CA 1.775 56.422 54.840 -0.321 0.000 0.753 158 L CB -1.003 40.739 42.059 -0.529 0.000 0.890 158 L HN 0.259 nan 8.230 nan 0.000 0.432 159 Y N -0.909 119.379 120.300 -0.019 0.000 2.320 159 Y HA 0.256 4.806 4.550 0.000 0.000 0.324 159 Y C 1.751 177.652 175.900 0.002 0.000 1.190 159 Y CA 0.062 58.167 58.100 0.007 0.000 1.215 159 Y CB 1.110 39.599 38.460 0.049 0.000 1.221 159 Y HN -0.005 nan 8.280 nan 0.000 0.486 160 S N 1.856 117.667 115.700 0.185 0.000 2.329 160 S HA 0.043 4.513 4.470 0.000 0.000 0.215 160 S C 1.087 175.736 174.600 0.082 0.000 1.031 160 S CA 0.763 59.020 58.200 0.094 0.000 0.985 160 S CB -0.715 62.525 63.200 0.066 0.000 0.917 160 S HN 0.933 nan 8.310 nan 0.000 0.441 161 G N 1.088 109.931 108.800 0.071 0.000 2.527 161 G HA2 0.236 4.196 3.960 0.000 0.000 0.248 161 G HA3 0.236 4.196 3.960 0.000 0.000 0.248 161 G C -0.761 174.188 174.900 0.082 0.000 1.231 161 G CA -0.386 44.744 45.100 0.050 0.000 0.838 161 G HN 0.456 nan 8.290 nan 0.000 0.570 162 D N 1.506 121.943 120.400 0.063 0.000 2.453 162 D HA 0.074 4.714 4.640 0.000 0.000 0.223 162 D C 0.456 176.806 176.300 0.083 0.000 1.183 162 D CA -0.537 53.505 54.000 0.069 0.000 0.933 162 D CB 0.442 41.255 40.800 0.021 0.000 1.038 162 D HN 0.157 nan 8.370 nan 0.000 0.513 163 F N 3.734 123.669 119.950 -0.026 0.000 2.317 163 F HA 0.067 4.594 4.527 0.000 0.000 0.293 163 F C -0.350 175.438 175.800 -0.019 0.000 1.085 163 F CA 0.492 58.448 58.000 -0.074 0.000 1.390 163 F CB 0.293 39.183 39.000 -0.183 0.000 1.077 163 F HN 0.325 nan 8.300 nan 0.000 0.517 164 D N -1.701 118.645 120.400 -0.090 0.000 3.058 164 D HA 0.258 4.898 4.640 0.000 0.000 0.275 164 D C -0.020 176.284 176.300 0.006 0.000 1.089 164 D CA -0.114 53.781 54.000 -0.175 0.000 0.722 164 D CB 0.107 40.642 40.800 -0.442 0.000 1.454 164 D HN 0.201 nan 8.370 nan 0.000 0.453 165 A N 1.024 123.818 122.820 -0.043 0.000 1.889 165 A HA 0.416 4.736 4.320 0.000 0.000 0.209 165 A C 2.093 179.643 177.584 -0.056 0.000 1.315 165 A CA 2.147 54.162 52.037 -0.038 0.000 0.611 165 A CB -1.385 17.583 19.000 -0.054 0.000 0.950 165 A HN 1.341 nan 8.150 nan 0.000 0.477 166 A N -0.781 121.999 122.820 -0.067 0.000 2.259 166 A HA 0.202 4.522 4.320 0.000 0.000 0.212 166 A C 0.251 177.810 177.584 -0.043 0.000 1.178 166 A CA 0.968 52.963 52.037 -0.069 0.000 0.734 166 A CB -1.036 17.929 19.000 -0.058 0.000 0.774 166 A HN 0.677 nan 8.150 nan 0.000 0.481 167 D N -2.327 118.067 120.400 -0.011 0.000 7.980 167 D HA -0.192 4.448 4.640 0.000 0.000 0.340 167 D C -0.462 175.871 176.300 0.054 0.000 2.772 167 D CA 1.335 55.388 54.000 0.088 0.000 1.761 167 D CB -0.542 40.385 40.800 0.211 0.000 1.180 167 D HN 0.312 nan 8.370 nan 0.000 1.248 168 L N 0.150 121.471 121.223 0.162 0.000 2.441 168 L HA 0.287 4.627 4.340 0.000 0.000 0.270 168 L C -1.893 175.109 176.870 0.219 0.000 0.973 168 L CA -1.553 53.366 54.840 0.132 0.000 0.842 168 L CB 2.510 44.599 42.059 0.049 0.000 1.239 168 L HN 0.133 nan 8.230 nan 0.000 0.406 169 P HA 0.022 nan 4.420 nan 0.000 0.230 169 P C 0.834 178.292 177.300 0.262 0.000 1.168 169 P CA 0.482 63.684 63.100 0.170 0.000 0.793 169 P CB 0.560 32.289 31.700 0.048 0.000 0.851 170 E N -1.353 118.967 120.200 0.199 0.000 2.077 170 E HA -0.218 4.132 4.350 0.000 0.000 0.193 170 E C 1.917 178.686 176.600 0.282 0.000 0.989 170 E CA 1.055 57.568 56.400 0.188 0.000 0.800 170 E CB -0.938 28.829 29.700 0.112 0.000 0.746 170 E HN 0.465 nan 8.360 nan 0.000 0.452 171 H N -1.311 117.876 119.070 0.195 0.000 2.390 171 H HA -0.210 4.346 4.556 0.000 0.000 0.298 171 H C 1.913 177.488 175.328 0.411 0.000 1.106 171 H CA 1.171 57.361 56.048 0.236 0.000 1.297 171 H CB -0.065 29.812 29.762 0.192 0.000 1.375 171 H HN 0.250 nan 8.280 nan 0.000 0.509 172 F N 1.841 122.028 119.950 0.395 0.000 2.075 172 F HA -0.223 4.305 4.527 0.000 0.000 0.297 172 F C 2.073 177.998 175.800 0.209 0.000 1.113 172 F CA 1.856 60.074 58.000 0.363 0.000 1.218 172 F CB -0.512 38.599 39.000 0.184 0.000 0.984 172 F HN 0.167 nan 8.300 nan 0.000 0.472 173 D N 0.411 120.817 120.400 0.010 0.000 2.123 173 D HA -0.201 4.439 4.640 0.000 0.000 0.196 173 D C 2.063 178.345 176.300 -0.031 0.000 0.992 173 D CA 1.784 55.723 54.000 -0.102 0.000 0.833 173 D CB -0.424 40.419 40.800 0.071 0.000 0.954 173 D HN 0.552 nan 8.370 nan 0.000 0.455 174 E N 0.166 120.434 120.200 0.113 0.000 2.160 174 E HA -0.167 4.183 4.350 0.000 0.000 0.195 174 E C 2.100 178.787 176.600 0.146 0.000 0.991 174 E CA 0.403 56.896 56.400 0.154 0.000 0.810 174 E CB 0.014 29.863 29.700 0.248 0.000 0.742 174 E HN 0.130 nan 8.360 nan 0.000 0.466 175 L N 1.015 122.326 121.223 0.146 0.000 2.127 175 L HA -0.049 4.291 4.340 0.000 0.000 0.203 175 L C 2.393 179.217 176.870 -0.076 0.000 1.080 175 L CA 1.421 56.312 54.840 0.084 0.000 0.768 175 L CB -0.252 41.867 42.059 0.099 0.000 0.924 175 L HN -0.108 nan 8.230 nan 0.000 0.444 176 R N -0.455 119.893 120.500 -0.254 0.000 2.096 176 R HA -0.236 4.104 4.340 0.000 0.000 0.235 176 R C 2.121 178.377 176.300 -0.073 0.000 1.127 176 R CA 1.671 57.636 56.100 -0.225 0.000 0.968 176 R CB -0.163 29.870 30.300 -0.445 0.000 0.861 176 R HN 0.429 nan 8.270 nan 0.000 0.440 177 E N 0.162 120.332 120.200 -0.049 0.000 2.038 177 E HA -0.139 4.211 4.350 0.000 0.000 0.195 177 E C 1.621 178.241 176.600 0.034 0.000 1.000 177 E CA 2.487 58.894 56.400 0.012 0.000 0.803 177 E CB -0.397 29.323 29.700 0.033 0.000 0.750 177 E HN 0.295 nan 8.360 nan 0.000 0.448 178 T N 0.728 115.313 114.554 0.052 0.000 2.833 178 T HA -0.094 4.256 4.350 0.000 0.000 0.269 178 T C 1.739 176.489 174.700 0.082 0.000 1.054 178 T CA 1.346 63.497 62.100 0.086 0.000 1.135 178 T CB -0.134 68.816 68.868 0.136 0.000 0.869 178 T HN 0.124 nan 8.240 nan 0.000 0.466 179 L N -0.302 120.942 121.223 0.036 0.000 2.145 179 L HA 0.120 4.460 4.340 0.000 0.000 0.201 179 L C 2.156 179.033 176.870 0.013 0.000 1.075 179 L CA 0.400 55.245 54.840 0.008 0.000 0.773 179 L CB -0.461 41.557 42.059 -0.069 0.000 0.936 179 L HN 0.168 nan 8.230 nan 0.000 0.451 180 L N -0.073 121.159 121.223 0.016 0.000 2.261 180 L HA -0.138 4.202 4.340 0.000 0.000 0.216 180 L C 1.236 178.121 176.870 0.024 0.000 1.114 180 L CA 1.234 56.086 54.840 0.021 0.000 0.777 180 L CB -0.843 41.234 42.059 0.031 0.000 0.910 180 L HN 0.250 nan 8.230 nan 0.000 0.440 181 D N -0.571 119.848 120.400 0.033 0.000 2.455 181 D HA -0.034 4.606 4.640 0.000 0.000 0.241 181 D C 1.230 177.552 176.300 0.036 0.000 1.138 181 D CA 0.685 54.706 54.000 0.036 0.000 0.877 181 D CB 1.405 42.233 40.800 0.046 0.000 1.187 181 D HN 0.148 nan 8.370 nan 0.000 0.451 182 G N 4.590 113.407 108.800 0.029 0.000 2.806 182 G HA2 -0.332 3.628 3.960 0.000 0.000 0.214 182 G HA3 -0.332 3.628 3.960 0.000 0.000 0.214 182 G C 0.944 175.864 174.900 0.033 0.000 1.331 182 G CA 1.241 46.357 45.100 0.026 0.000 0.807 182 G HN 0.715 nan 8.290 nan 0.000 0.644 183 D N 0.516 120.935 120.400 0.031 0.000 2.155 183 D HA -0.264 4.376 4.640 0.000 0.000 0.524 183 D C 1.510 177.837 176.300 0.044 0.000 1.156 183 D CA 1.477 55.496 54.000 0.031 0.000 1.480 183 D CB -0.866 39.951 40.800 0.028 0.000 1.598 183 D HN 0.501 nan 8.370 nan 0.000 0.519 184 I N 0.930 121.535 120.570 0.059 0.000 6.132 184 I HA -0.318 3.852 4.170 0.000 0.000 0.126 184 I C -0.589 175.580 176.117 0.088 0.000 1.354 184 I CA 0.675 62.035 61.300 0.100 0.000 2.536 184 I CB 0.223 38.319 38.000 0.161 0.000 2.517 184 I HN 0.234 nan 8.210 nan 0.000 0.298 185 E N 8.375 128.608 120.200 0.056 0.000 1.964 185 E HA 0.330 4.680 4.350 0.000 0.000 0.264 185 E C 0.037 176.714 176.600 0.128 0.000 1.120 185 E CA -0.495 55.926 56.400 0.034 0.000 1.061 185 E CB 0.379 30.048 29.700 -0.052 0.000 1.190 185 E HN 0.399 nan 8.360 nan 0.000 0.459 186 L N 0.000 121.318 121.223 0.159 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.943 54.840 0.171 0.000 0.813 186 L CB 0.000 42.107 42.059 0.080 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502