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 2rcv_1_D DATA FIRST_RESID 2 DATA SEQUENCE AYELPELPYA YDALEPHIDK ETMTIHHTKH HNTYVTNLNK AVEGNXXXAN DATA SEQUENCE KSVEELVADL DSVPENIRTA VRNNGGGHAN HKLFWTLLSP NGGGEPTGAL DATA SEQUENCE AEEINSVFGS FDKFKEQFAA AAAGRFGSGW AWLVVNNGKL EITSTPNQDS DATA SEQUENCE PLSEGKTPIL GLDVWEHAYY LNYQNRRPDY ISAFWNVVNW DEVARLYSER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.430 177.584 -0.256 0.000 1.274 2 A CA 0.000 51.898 52.037 -0.232 0.000 0.836 2 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 3 Y N 0.895 121.195 120.300 -0.001 0.000 2.304 3 Y HA 0.530 5.092 4.550 0.020 0.000 0.327 3 Y C 0.974 176.841 175.900 -0.055 0.000 1.209 3 Y CA 0.403 58.502 58.100 -0.002 0.000 1.299 3 Y CB 0.847 39.278 38.460 -0.049 0.000 1.249 3 Y HN 0.631 nan 8.280 nan 0.000 0.519 4 E N 1.386 121.671 120.200 0.141 0.000 2.336 4 E HA 0.390 4.752 4.350 0.020 0.000 0.267 4 E C -1.687 174.949 176.600 0.059 0.000 0.906 4 E CA -1.349 55.083 56.400 0.054 0.000 0.781 4 E CB 2.327 32.062 29.700 0.058 0.000 1.261 4 E HN 0.364 nan 8.360 nan 0.000 0.436 5 L N 4.079 125.282 121.223 -0.033 0.000 2.361 5 L HA 0.260 4.612 4.340 0.020 0.000 0.278 5 L C -2.157 174.748 176.870 0.059 0.000 1.113 5 L CA -1.204 53.579 54.840 -0.095 0.000 0.849 5 L CB 0.153 42.067 42.059 -0.241 0.000 1.155 5 L HN 0.353 nan 8.230 nan 0.000 0.452 6 P HA 0.129 nan 4.420 nan 0.000 0.274 6 P C -0.998 176.425 177.300 0.205 0.000 1.231 6 P CA -0.372 62.860 63.100 0.221 0.000 0.790 6 P CB 0.713 32.604 31.700 0.319 0.000 0.951 7 E N 0.914 121.151 120.200 0.062 0.000 2.343 7 E HA 0.286 4.648 4.350 0.020 0.000 0.269 7 E C -0.120 176.319 176.600 -0.268 0.000 1.047 7 E CA -0.712 55.641 56.400 -0.078 0.000 0.874 7 E CB 0.586 30.236 29.700 -0.085 0.000 1.033 7 E HN 0.376 nan 8.360 nan 0.000 0.409 8 L N 3.609 124.485 121.223 -0.578 0.000 2.380 8 L HA 0.142 4.494 4.340 0.020 0.000 0.273 8 L C -1.584 174.863 176.870 -0.704 0.000 1.138 8 L CA -1.573 52.774 54.840 -0.822 0.000 0.832 8 L CB 0.441 41.797 42.059 -1.171 0.000 1.124 8 L HN 0.385 nan 8.230 nan 0.000 0.454 9 P HA -0.008 nan 4.420 nan 0.000 0.247 9 P C -1.326 175.785 177.300 -0.315 0.000 1.225 9 P CA 0.747 63.608 63.100 -0.398 0.000 0.768 9 P CB 0.009 31.610 31.700 -0.166 0.000 1.020 10 Y N -4.150 116.056 120.300 -0.158 0.000 2.725 10 Y HA 0.732 5.297 4.550 0.024 0.000 0.333 10 Y C -0.430 175.332 175.900 -0.229 0.000 1.242 10 Y CA -2.879 55.134 58.100 -0.144 0.000 1.059 10 Y CB 0.118 38.525 38.460 -0.088 0.000 1.306 10 Y HN -0.259 nan 8.280 nan 0.000 0.454 11 A N 0.249 123.103 122.820 0.057 0.000 2.366 11 A HA 0.270 4.602 4.320 0.020 0.000 0.249 11 A C -0.001 177.600 177.584 0.029 0.000 1.084 11 A CA -0.335 51.673 52.037 -0.049 0.000 0.794 11 A CB -0.345 18.668 19.000 0.021 0.000 1.034 11 A HN 0.922 nan 8.150 nan 0.000 0.491 12 Y N -0.120 120.213 120.300 0.054 0.000 2.403 12 Y HA -0.187 4.374 4.550 0.019 0.000 0.291 12 Y C 1.623 177.575 175.900 0.086 0.000 1.143 12 Y CA 1.455 59.592 58.100 0.061 0.000 1.257 12 Y CB 0.166 38.644 38.460 0.028 0.000 0.984 12 Y HN 0.794 nan 8.280 nan 0.000 0.550 13 D N -1.101 119.424 120.400 0.207 0.000 2.402 13 D HA 0.112 4.764 4.640 0.020 0.000 0.216 13 D C 1.469 177.821 176.300 0.087 0.000 1.128 13 D CA 0.510 54.590 54.000 0.134 0.000 0.833 13 D CB -0.213 40.646 40.800 0.099 0.000 0.971 13 D HN 0.169 nan 8.370 nan 0.000 0.503 14 A N 0.367 123.239 122.820 0.087 0.000 2.168 14 A HA 0.092 4.424 4.320 0.020 0.000 0.215 14 A C 1.945 179.514 177.584 -0.025 0.000 1.152 14 A CA 0.460 52.513 52.037 0.027 0.000 0.716 14 A CB -0.430 18.592 19.000 0.037 0.000 0.794 14 A HN 0.347 nan 8.150 nan 0.000 0.465 15 L N -0.252 120.970 121.223 -0.001 0.000 2.667 15 L HA 0.151 4.503 4.340 0.020 0.000 0.232 15 L C 0.095 177.016 176.870 0.085 0.000 1.138 15 L CA -0.248 54.614 54.840 0.035 0.000 0.921 15 L CB -0.119 41.958 42.059 0.031 0.000 1.180 15 L HN 0.358 nan 8.230 nan 0.000 0.487 16 E N 2.119 122.332 120.200 0.023 0.000 2.390 16 E HA 0.041 4.403 4.350 0.020 0.000 0.261 16 E C -1.401 175.067 176.600 -0.220 0.000 1.076 16 E CA -1.289 55.080 56.400 -0.052 0.000 0.905 16 E CB 0.734 30.421 29.700 -0.021 0.000 0.984 16 E HN -0.001 nan 8.360 nan 0.000 0.427 17 P HA -0.044 nan 4.420 nan 0.000 0.255 17 P C 0.478 177.680 177.300 -0.163 0.000 1.248 17 P CA 0.660 63.616 63.100 -0.240 0.000 0.807 17 P CB 0.297 31.879 31.700 -0.197 0.000 1.150 18 H N 0.868 120.018 119.070 0.135 0.000 2.321 18 H HA 0.069 4.632 4.556 0.012 0.000 0.300 18 H C 1.088 176.614 175.328 0.329 0.000 1.087 18 H CA 0.933 57.115 56.048 0.224 0.000 1.319 18 H CB -0.134 29.718 29.762 0.149 0.000 1.379 18 H HN 0.241 nan 8.280 nan 0.000 0.501 19 I N 3.078 123.853 120.570 0.342 0.000 2.478 19 I HA 0.048 4.230 4.170 0.020 0.000 0.287 19 I C -0.392 175.855 176.117 0.218 0.000 1.042 19 I CA -0.973 60.540 61.300 0.355 0.000 1.067 19 I CB 2.287 40.533 38.000 0.411 0.000 1.233 19 I HN 0.079 nan 8.210 nan 0.000 0.431 20 D N 6.433 126.933 120.400 0.166 0.000 2.399 20 D HA -0.012 4.640 4.640 0.020 0.000 0.241 20 D C 0.822 177.203 176.300 0.135 0.000 1.133 20 D CA -0.382 53.679 54.000 0.102 0.000 0.890 20 D CB 1.369 42.198 40.800 0.047 0.000 1.201 20 D HN 0.701 nan 8.370 nan 0.000 0.432 21 K N 1.275 121.738 120.400 0.105 0.000 2.147 21 K HA -0.216 4.116 4.320 0.020 0.000 0.205 21 K C 1.246 177.892 176.600 0.075 0.000 1.049 21 K CA 1.040 57.400 56.287 0.122 0.000 0.936 21 K CB -0.107 32.455 32.500 0.103 0.000 0.722 21 K HN 0.222 nan 8.250 nan 0.000 0.446 22 E N 1.100 121.330 120.200 0.050 0.000 2.085 22 E HA -0.119 4.243 4.350 0.020 0.000 0.194 22 E C 2.078 178.714 176.600 0.059 0.000 0.994 22 E CA 1.964 58.379 56.400 0.023 0.000 0.801 22 E CB -0.645 29.067 29.700 0.020 0.000 0.743 22 E HN 0.356 nan 8.360 nan 0.000 0.453 23 T N 0.812 115.437 114.554 0.117 0.000 2.708 23 T HA -0.126 4.236 4.350 0.020 0.000 0.266 23 T C 1.710 176.586 174.700 0.293 0.000 1.037 23 T CA 1.314 63.527 62.100 0.188 0.000 1.146 23 T CB -0.117 68.877 68.868 0.210 0.000 0.865 23 T HN 0.059 nan 8.240 nan 0.000 0.435 24 M N 1.328 121.111 119.600 0.305 0.000 2.108 24 M HA -0.089 4.403 4.480 0.020 0.000 0.261 24 M C 2.503 178.931 176.300 0.213 0.000 1.066 24 M CA 1.586 57.112 55.300 0.375 0.000 1.107 24 M CB -1.870 30.966 32.600 0.394 0.000 1.356 24 M HN 0.259 nan 8.290 nan 0.000 0.406 25 T N 1.241 115.739 114.554 -0.094 0.000 2.674 25 T HA -0.065 4.297 4.350 0.020 0.000 0.265 25 T C 1.995 176.614 174.700 -0.134 0.000 1.039 25 T CA 1.321 63.114 62.100 -0.512 0.000 1.150 25 T CB -0.256 68.291 68.868 -0.534 0.000 0.864 25 T HN 0.312 nan 8.240 nan 0.000 0.427 26 I N 0.103 120.681 120.570 0.013 0.000 2.252 26 I HA -0.172 4.010 4.170 0.020 0.000 0.245 26 I C 2.503 178.779 176.117 0.265 0.000 1.102 26 I CA 1.410 62.754 61.300 0.074 0.000 1.385 26 I CB -0.506 37.542 38.000 0.080 0.000 1.064 26 I HN 0.404 nan 8.210 nan 0.000 0.414 27 H N -0.233 119.018 119.070 0.300 0.000 2.352 27 H HA -0.258 4.310 4.556 0.019 0.000 0.299 27 H C 2.450 178.109 175.328 0.552 0.000 1.097 27 H CA 1.845 58.173 56.048 0.467 0.000 1.311 27 H CB 0.128 30.265 29.762 0.625 0.000 1.377 27 H HN 0.378 nan 8.280 nan 0.000 0.504 28 H N -0.496 118.812 119.070 0.397 0.000 2.329 28 H HA -0.081 4.488 4.556 0.021 0.000 0.306 28 H C 2.259 177.689 175.328 0.170 0.000 1.062 28 H CA 1.766 57.965 56.048 0.251 0.000 1.364 28 H CB 0.059 29.780 29.762 -0.067 0.000 1.409 28 H HN 0.489 nan 8.280 nan 0.000 0.519 29 T N -1.359 113.209 114.554 0.024 0.000 3.055 29 T HA 0.024 4.386 4.350 0.020 0.000 0.265 29 T C 1.548 176.177 174.700 -0.118 0.000 1.111 29 T CA 0.459 62.496 62.100 -0.104 0.000 1.118 29 T CB 0.253 69.088 68.868 -0.055 0.000 0.909 29 T HN 0.126 nan 8.240 nan 0.000 0.501 30 K N 0.071 120.411 120.400 -0.100 0.000 2.313 30 K HA 0.244 4.576 4.320 0.020 0.000 0.215 30 K C 2.334 178.758 176.600 -0.293 0.000 1.109 30 K CA 0.548 56.700 56.287 -0.224 0.000 0.895 30 K CB -0.663 31.646 32.500 -0.319 0.000 1.234 30 K HN 0.357 nan 8.250 nan 0.000 0.463 31 H N 0.621 119.593 119.070 -0.164 0.000 2.270 31 H HA -0.099 4.469 4.556 0.020 0.000 0.299 31 H C 2.214 177.332 175.328 -0.351 0.000 1.077 31 H CA 1.813 57.654 56.048 -0.345 0.000 1.294 31 H CB -0.322 29.222 29.762 -0.364 0.000 1.371 31 H HN 0.427 nan 8.280 nan 0.000 0.491 32 H N 0.690 119.742 119.070 -0.031 0.000 2.353 32 H HA -0.109 4.458 4.556 0.020 0.000 0.300 32 H C 2.386 177.715 175.328 0.003 0.000 1.090 32 H CA 0.841 56.925 56.048 0.061 0.000 1.327 32 H CB 0.178 30.133 29.762 0.322 0.000 1.383 32 H HN 0.308 nan 8.280 nan 0.000 0.508 33 N N -0.493 118.176 118.700 -0.052 0.000 2.149 33 N HA -0.153 4.599 4.740 0.020 0.000 0.188 33 N C 1.441 176.876 175.510 -0.124 0.000 1.019 33 N CA 1.728 54.682 53.050 -0.161 0.000 0.857 33 N CB 0.008 38.384 38.487 -0.185 0.000 0.997 33 N HN 0.319 nan 8.380 nan 0.000 0.426 34 T N -0.023 114.421 114.554 -0.183 0.000 2.788 34 T HA -0.108 4.254 4.350 0.020 0.000 0.268 34 T C 1.345 175.964 174.700 -0.135 0.000 1.044 34 T CA 1.015 62.989 62.100 -0.211 0.000 1.139 34 T CB -0.347 68.320 68.868 -0.335 0.000 0.867 34 T HN 0.306 nan 8.240 nan 0.000 0.454 35 Y N 1.145 121.453 120.300 0.013 0.000 2.181 35 Y HA -0.086 4.476 4.550 0.019 0.000 0.288 35 Y C 2.579 178.475 175.900 -0.008 0.000 1.146 35 Y CA -0.076 58.045 58.100 0.036 0.000 1.164 35 Y CB -1.184 37.336 38.460 0.099 0.000 0.982 35 Y HN 0.020 nan 8.280 nan 0.000 0.515 36 V N -0.799 119.170 119.914 0.092 0.000 2.295 36 V HA -0.306 3.825 4.120 0.020 0.000 0.246 36 V C 2.232 178.301 176.094 -0.041 0.000 1.049 36 V CA 2.384 64.619 62.300 -0.109 0.000 1.024 36 V CB -1.228 30.459 31.823 -0.227 0.000 0.648 36 V HN 0.412 nan 8.190 nan 0.000 0.447 37 T N 0.630 115.164 114.554 -0.033 0.000 2.684 37 T HA -0.192 4.170 4.350 0.020 0.000 0.267 37 T C 1.793 176.499 174.700 0.010 0.000 1.036 37 T CA 1.825 63.914 62.100 -0.020 0.000 1.148 37 T CB -0.406 68.438 68.868 -0.040 0.000 0.863 37 T HN 0.445 nan 8.240 nan 0.000 0.436 38 N N 1.066 119.781 118.700 0.025 0.000 2.331 38 N HA 0.013 4.765 4.740 0.020 0.000 0.180 38 N C 1.713 177.259 175.510 0.059 0.000 1.019 38 N CA 0.430 53.508 53.050 0.047 0.000 0.881 38 N CB -0.442 38.086 38.487 0.069 0.000 0.972 38 N HN 0.240 nan 8.380 nan 0.000 0.435 39 L N 1.533 122.789 121.223 0.055 0.000 2.093 39 L HA 0.029 4.381 4.340 0.020 0.000 0.208 39 L C 1.503 178.430 176.870 0.095 0.000 1.085 39 L CA 1.590 56.454 54.840 0.040 0.000 0.755 39 L CB -0.680 41.347 42.059 -0.053 0.000 0.904 39 L HN 0.011 nan 8.230 nan 0.000 0.435 40 N N 0.092 118.858 118.700 0.109 0.000 2.188 40 N HA -0.159 4.593 4.740 0.020 0.000 0.184 40 N C 1.717 177.276 175.510 0.082 0.000 1.018 40 N CA 1.299 54.428 53.050 0.131 0.000 0.858 40 N CB -0.132 38.408 38.487 0.089 0.000 0.989 40 N HN 0.473 nan 8.380 nan 0.000 0.426 41 K N 0.838 121.272 120.400 0.057 0.000 2.057 41 K HA 0.041 4.373 4.320 0.020 0.000 0.206 41 K C 2.078 178.707 176.600 0.048 0.000 1.050 41 K CA 1.120 57.432 56.287 0.042 0.000 0.935 41 K CB -0.083 32.436 32.500 0.032 0.000 0.715 41 K HN 0.094 nan 8.250 nan 0.000 0.439 42 A N 1.003 123.857 122.820 0.057 0.000 1.902 42 A HA -0.098 4.234 4.320 0.020 0.000 0.217 42 A C 2.105 179.727 177.584 0.063 0.000 1.181 42 A CA 1.395 53.465 52.037 0.056 0.000 0.623 42 A CB -0.280 18.754 19.000 0.057 0.000 0.818 42 A HN 0.103 nan 8.150 nan 0.000 0.443 43 V N 0.246 120.212 119.914 0.086 0.000 3.647 43 V HA 0.054 4.186 4.120 0.020 0.000 0.279 43 V C 0.826 176.962 176.094 0.070 0.000 1.314 43 V CA 0.187 62.544 62.300 0.095 0.000 1.125 43 V CB -0.932 30.989 31.823 0.163 0.000 0.907 43 V HN 0.616 nan 8.190 nan 0.000 0.434 44 E N 1.752 121.986 120.200 0.056 0.000 2.491 44 E HA 0.282 4.644 4.350 0.020 0.000 0.250 44 E C 1.250 177.866 176.600 0.026 0.000 1.061 44 E CA 0.877 57.298 56.400 0.035 0.000 0.942 44 E CB -0.221 29.496 29.700 0.029 0.000 0.957 44 E HN 0.509 nan 8.360 nan 0.000 0.480 45 G N 3.526 112.337 108.800 0.019 0.000 2.131 45 G HA2 -0.241 3.731 3.960 0.020 0.000 0.223 45 G HA3 -0.241 3.731 3.960 0.020 0.000 0.223 45 G C -0.036 174.874 174.900 0.017 0.000 0.990 45 G CA 0.091 45.200 45.100 0.015 0.000 0.671 45 G HN 0.610 nan 8.290 nan 0.000 0.521 51 N N 1.403 120.098 118.700 -0.008 0.000 2.346 51 N HA 0.070 4.822 4.740 0.020 0.000 0.225 51 N C -0.380 175.136 175.510 0.009 0.000 1.144 51 N CA 0.348 53.385 53.050 -0.023 0.000 0.837 51 N CB 0.453 38.931 38.487 -0.015 0.000 1.069 51 N HN 0.618 nan 8.380 nan 0.000 0.487 52 K N 0.661 121.090 120.400 0.049 0.000 2.130 52 K HA 0.260 4.592 4.320 0.020 0.000 0.268 52 K C 0.545 177.249 176.600 0.173 0.000 0.983 52 K CA -0.568 55.774 56.287 0.091 0.000 0.893 52 K CB 1.422 33.978 32.500 0.094 0.000 1.066 52 K HN 0.008 nan 8.250 nan 0.000 0.450 53 S N 0.404 116.197 115.700 0.155 0.000 2.589 53 S HA -0.025 4.457 4.470 0.020 0.000 0.265 53 S C 1.258 176.009 174.600 0.251 0.000 1.342 53 S CA -0.786 57.547 58.200 0.223 0.000 1.005 53 S CB 1.241 64.514 63.200 0.122 0.000 0.909 53 S HN 0.459 nan 8.310 nan 0.000 0.555 54 V N 1.258 121.323 119.914 0.250 0.000 2.490 54 V HA -0.143 3.989 4.120 0.020 0.000 0.250 54 V C 2.213 178.290 176.094 -0.027 0.000 1.061 54 V CA 2.422 64.725 62.300 0.005 0.000 1.064 54 V CB -1.142 30.620 31.823 -0.100 0.000 0.670 54 V HN 0.926 nan 8.190 nan 0.000 0.461 55 E N 0.409 120.601 120.200 -0.013 0.000 2.051 55 E HA -0.206 4.156 4.350 0.020 0.000 0.192 55 E C 2.140 178.723 176.600 -0.028 0.000 0.991 55 E CA 1.905 58.278 56.400 -0.045 0.000 0.799 55 E CB -0.319 29.360 29.700 -0.036 0.000 0.748 55 E HN 0.752 nan 8.360 nan 0.000 0.449 56 E N 0.111 120.316 120.200 0.009 0.000 2.058 56 E HA -0.202 4.160 4.350 0.020 0.000 0.194 56 E C 2.041 178.648 176.600 0.011 0.000 0.997 56 E CA 0.888 57.296 56.400 0.014 0.000 0.801 56 E CB -0.191 29.531 29.700 0.037 0.000 0.746 56 E HN 0.082 nan 8.360 nan 0.000 0.450 57 L N 0.794 122.034 121.223 0.028 0.000 2.012 57 L HA -0.174 4.178 4.340 0.020 0.000 0.210 57 L C 2.248 179.110 176.870 -0.014 0.000 1.073 57 L CA 1.446 56.299 54.840 0.022 0.000 0.748 57 L CB -0.319 41.763 42.059 0.038 0.000 0.891 57 L HN -0.034 nan 8.230 nan 0.000 0.431 58 V N -0.233 119.655 119.914 -0.043 0.000 2.427 58 V HA -0.228 3.904 4.120 0.020 0.000 0.248 58 V C 2.729 178.785 176.094 -0.063 0.000 1.051 58 V CA 1.393 63.654 62.300 -0.066 0.000 1.048 58 V CB -1.305 30.454 31.823 -0.107 0.000 0.666 58 V HN 0.583 nan 8.190 nan 0.000 0.456 59 A N -0.775 122.011 122.820 -0.057 0.000 2.019 59 A HA -0.149 4.183 4.320 0.020 0.000 0.219 59 A C 1.188 178.752 177.584 -0.034 0.000 1.164 59 A CA 1.521 53.526 52.037 -0.053 0.000 0.644 59 A CB -0.174 18.799 19.000 -0.045 0.000 0.805 59 A HN 0.558 nan 8.150 nan 0.000 0.449 60 D N 0.296 120.683 120.400 -0.021 0.000 2.607 60 D HA 0.203 4.855 4.640 0.020 0.000 0.318 60 D C 0.438 176.736 176.300 -0.005 0.000 1.212 60 D CA -0.397 53.597 54.000 -0.010 0.000 0.861 60 D CB 0.875 41.673 40.800 -0.002 0.000 1.064 60 D HN 0.058 nan 8.370 nan 0.000 0.500 61 L N 0.726 121.943 121.223 -0.009 0.000 2.275 61 L HA -0.093 4.259 4.340 0.020 0.000 0.215 61 L C 1.430 178.303 176.870 0.004 0.000 1.119 61 L CA 1.540 56.378 54.840 -0.002 0.000 0.790 61 L CB -0.135 41.920 42.059 -0.006 0.000 0.919 61 L HN 0.156 nan 8.230 nan 0.000 0.443 62 D N -0.937 119.465 120.400 0.002 0.000 2.264 62 D HA -0.112 4.540 4.640 0.020 0.000 0.208 62 D C 2.105 178.410 176.300 0.008 0.000 0.966 62 D CA 1.319 55.322 54.000 0.005 0.000 0.864 62 D CB 0.290 41.092 40.800 0.003 0.000 0.933 62 D HN 0.399 nan 8.370 nan 0.000 0.499 63 S N -0.180 115.525 115.700 0.009 0.000 2.562 63 S HA 0.020 4.502 4.470 0.020 0.000 0.221 63 S C 0.921 175.531 174.600 0.017 0.000 0.975 63 S CA -0.237 57.971 58.200 0.013 0.000 0.918 63 S CB 0.053 63.261 63.200 0.013 0.000 0.772 63 S HN -0.123 nan 8.310 nan 0.000 0.531 64 V N 3.700 123.625 119.914 0.018 0.000 2.498 64 V HA 0.357 4.489 4.120 0.020 0.000 0.279 64 V C -2.284 173.823 176.094 0.021 0.000 1.048 64 V CA -2.119 60.195 62.300 0.023 0.000 0.967 64 V CB 0.750 32.588 31.823 0.025 0.000 0.988 64 V HN 0.191 nan 8.190 nan 0.000 0.473 65 P HA -0.052 nan 4.420 nan 0.000 0.263 65 P C 0.884 178.197 177.300 0.021 0.000 1.175 65 P CA 0.391 63.504 63.100 0.021 0.000 0.761 65 P CB 0.492 32.205 31.700 0.022 0.000 0.794 66 E N 3.897 124.108 120.200 0.019 0.000 2.209 66 E HA -0.280 4.082 4.350 0.020 0.000 0.196 66 E C 1.299 177.911 176.600 0.021 0.000 0.993 66 E CA 1.160 57.571 56.400 0.019 0.000 0.819 66 E CB -0.191 29.518 29.700 0.016 0.000 0.745 66 E HN 0.444 nan 8.360 nan 0.000 0.477 67 N N 1.128 119.841 118.700 0.021 0.000 2.571 67 N HA -0.126 4.625 4.740 0.020 0.000 0.189 67 N C 1.551 177.077 175.510 0.026 0.000 1.154 67 N CA 1.118 54.182 53.050 0.022 0.000 0.907 67 N CB -0.029 38.470 38.487 0.021 0.000 0.977 67 N HN 0.539 nan 8.380 nan 0.000 0.449 68 I N -4.903 115.684 120.570 0.028 0.000 4.620 68 I HA 0.307 4.489 4.170 0.020 0.000 0.347 68 I C 1.844 177.980 176.117 0.033 0.000 1.302 68 I CA -0.653 60.667 61.300 0.033 0.000 1.277 68 I CB 0.191 38.212 38.000 0.035 0.000 1.566 68 I HN -0.199 nan 8.210 nan 0.000 0.547 69 R N 1.861 122.379 120.500 0.029 0.000 2.083 69 R HA -0.111 4.241 4.340 0.020 0.000 0.237 69 R C 1.833 178.151 176.300 0.030 0.000 1.137 69 R CA 2.695 58.811 56.100 0.026 0.000 0.951 69 R CB -0.289 30.024 30.300 0.022 0.000 0.851 69 R HN 0.407 nan 8.270 nan 0.000 0.434 70 T N 0.476 115.052 114.554 0.035 0.000 2.746 70 T HA -0.117 4.245 4.350 0.020 0.000 0.267 70 T C 1.816 176.548 174.700 0.053 0.000 1.039 70 T CA 1.330 63.456 62.100 0.045 0.000 1.142 70 T CB -0.326 68.570 68.868 0.047 0.000 0.866 70 T HN 0.465 nan 8.240 nan 0.000 0.444 71 A N 1.006 123.857 122.820 0.052 0.000 1.902 71 A HA -0.059 4.273 4.320 0.020 0.000 0.217 71 A C 2.590 180.206 177.584 0.053 0.000 1.181 71 A CA 1.452 53.525 52.037 0.060 0.000 0.623 71 A CB -1.010 18.022 19.000 0.054 0.000 0.818 71 A HN 0.363 nan 8.150 nan 0.000 0.443 72 V N 0.021 119.958 119.914 0.037 0.000 2.427 72 V HA -0.225 3.907 4.120 0.020 0.000 0.248 72 V C 2.620 178.718 176.094 0.006 0.000 1.051 72 V CA 2.158 64.469 62.300 0.019 0.000 1.048 72 V CB -0.850 30.984 31.823 0.017 0.000 0.666 72 V HN 0.691 nan 8.190 nan 0.000 0.456 73 R N 0.582 121.092 120.500 0.017 0.000 2.080 73 R HA -0.186 4.166 4.340 0.020 0.000 0.236 73 R C 2.200 178.511 176.300 0.018 0.000 1.137 73 R CA 2.173 58.280 56.100 0.012 0.000 0.943 73 R CB -0.258 30.057 30.300 0.026 0.000 0.846 73 R HN 0.524 nan 8.270 nan 0.000 0.431 74 N N 0.437 119.169 118.700 0.054 0.000 2.171 74 N HA -0.096 4.656 4.740 0.020 0.000 0.184 74 N C 1.243 176.772 175.510 0.031 0.000 1.021 74 N CA 1.239 54.339 53.050 0.083 0.000 0.854 74 N CB -0.377 38.203 38.487 0.154 0.000 0.994 74 N HN 0.354 nan 8.380 nan 0.000 0.426 75 N N 0.208 118.949 118.700 0.069 0.000 2.368 75 N HA 0.011 4.763 4.740 0.020 0.000 0.176 75 N C 1.778 177.290 175.510 0.004 0.000 1.021 75 N CA 0.704 53.814 53.050 0.099 0.000 0.888 75 N CB -0.150 38.432 38.487 0.158 0.000 0.995 75 N HN 0.233 nan 8.380 nan 0.000 0.437 76 G N 0.698 109.479 108.800 -0.033 0.000 2.402 76 G HA2 -0.127 3.845 3.960 0.020 0.000 0.216 76 G HA3 -0.127 3.845 3.960 0.020 0.000 0.216 76 G C 1.563 176.405 174.900 -0.097 0.000 1.162 76 G CA 0.980 46.033 45.100 -0.078 0.000 0.777 76 G HN 0.367 nan 8.290 nan 0.000 0.539 77 G N 0.892 109.622 108.800 -0.116 0.000 2.421 77 G HA2 0.053 4.025 3.960 0.020 0.000 0.216 77 G HA3 0.053 4.025 3.960 0.020 0.000 0.216 77 G C 1.796 176.547 174.900 -0.248 0.000 1.171 77 G CA 1.358 46.358 45.100 -0.167 0.000 0.775 77 G HN 0.559 nan 8.290 nan 0.000 0.543 78 G N -0.031 108.544 108.800 -0.374 0.000 2.440 78 G HA2 -0.293 3.679 3.960 0.020 0.000 0.218 78 G HA3 -0.293 3.679 3.960 0.020 0.000 0.218 78 G C 1.643 176.439 174.900 -0.173 0.000 1.154 78 G CA 1.505 46.184 45.100 -0.701 0.000 0.767 78 G HN 0.546 nan 8.290 nan 0.000 0.552 79 H N 1.243 120.241 119.070 -0.120 0.000 2.299 79 H HA 0.183 4.751 4.556 0.020 0.000 0.302 79 H C 2.688 178.021 175.328 0.009 0.000 1.078 79 H CA 1.793 57.898 56.048 0.095 0.000 1.323 79 H CB -0.546 29.267 29.762 0.085 0.000 1.381 79 H HN 0.257 nan 8.280 nan 0.000 0.498 80 A N 0.744 123.444 122.820 -0.200 0.000 1.877 80 A HA -0.220 4.112 4.320 0.020 0.000 0.216 80 A C 2.291 179.695 177.584 -0.300 0.000 1.186 80 A CA 1.798 53.666 52.037 -0.282 0.000 0.620 80 A CB -0.504 18.358 19.000 -0.231 0.000 0.822 80 A HN 0.545 nan 8.150 nan 0.000 0.443 81 N N -0.407 118.058 118.700 -0.392 0.000 2.084 81 N HA -0.141 4.611 4.740 0.020 0.000 0.190 81 N C 1.544 176.654 175.510 -0.666 0.000 1.030 81 N CA 1.908 54.550 53.050 -0.681 0.000 0.849 81 N CB -0.723 37.048 38.487 -1.193 0.000 1.012 81 N HN 0.729 nan 8.380 nan 0.000 0.423 82 H N 0.560 119.328 119.070 -0.504 0.000 2.395 82 H HA 0.057 4.625 4.556 0.020 0.000 0.299 82 H C 2.023 176.987 175.328 -0.608 0.000 1.070 82 H CA 1.188 56.846 56.048 -0.651 0.000 1.356 82 H CB 0.092 29.303 29.762 -0.919 0.000 1.401 82 H HN 0.209 nan 8.280 nan 0.000 0.524 83 K N 0.568 120.876 120.400 -0.153 0.000 2.032 83 K HA -0.181 4.151 4.320 0.020 0.000 0.209 83 K C 2.028 178.676 176.600 0.080 0.000 1.048 83 K CA 1.452 57.819 56.287 0.135 0.000 0.927 83 K CB -0.229 32.261 32.500 -0.018 0.000 0.712 83 K HN 0.183 nan 8.250 nan 0.000 0.441 84 L N 0.662 121.873 121.223 -0.019 0.000 2.027 84 L HA -0.107 4.245 4.340 0.020 0.000 0.206 84 L C 2.063 179.010 176.870 0.127 0.000 1.074 84 L CA 1.598 56.470 54.840 0.054 0.000 0.745 84 L CB -0.889 41.194 42.059 0.039 0.000 0.898 84 L HN 0.223 nan 8.230 nan 0.000 0.433 85 F N -0.235 119.630 119.950 -0.141 0.000 2.063 85 F HA -0.299 4.241 4.527 0.022 0.000 0.298 85 F C 2.027 177.864 175.800 0.062 0.000 1.109 85 F CA 2.040 59.982 58.000 -0.096 0.000 1.212 85 F CB -1.018 37.818 39.000 -0.274 0.000 0.973 85 F HN 0.221 nan 8.300 nan 0.000 0.480 86 W N 0.142 121.565 121.300 0.204 0.000 2.321 86 W HA -0.297 4.374 4.660 0.018 0.000 0.306 86 W C 2.679 179.255 176.519 0.096 0.000 1.217 86 W CA 1.381 58.790 57.345 0.106 0.000 1.257 86 W CB -1.240 28.304 29.460 0.139 0.000 1.145 86 W HN 0.157 nan 8.180 nan 0.000 0.509 87 T N -1.310 113.423 114.554 0.298 0.000 3.072 87 T HA -0.042 4.320 4.350 0.020 0.000 0.266 87 T C 1.379 176.154 174.700 0.125 0.000 1.127 87 T CA 0.758 62.976 62.100 0.196 0.000 1.107 87 T CB -0.431 68.526 68.868 0.148 0.000 0.910 87 T HN 0.175 nan 8.240 nan 0.000 0.513 88 L N 0.069 121.340 121.223 0.079 0.000 2.592 88 L HA 0.431 4.783 4.340 0.020 0.000 0.227 88 L C 0.466 177.265 176.870 -0.118 0.000 1.127 88 L CA -0.019 54.812 54.840 -0.016 0.000 0.884 88 L CB -0.099 41.981 42.059 0.036 0.000 1.065 88 L HN 0.255 nan 8.230 nan 0.000 0.457 89 L N -1.315 119.870 121.223 -0.063 0.000 2.334 89 L HA 0.605 4.957 4.340 0.020 0.000 0.272 89 L C -0.067 176.700 176.870 -0.170 0.000 1.020 89 L CA -0.386 54.353 54.840 -0.169 0.000 0.812 89 L CB 1.839 43.791 42.059 -0.177 0.000 1.264 89 L HN -0.154 nan 8.230 nan 0.000 0.439 90 S N 0.409 115.931 115.700 -0.297 0.000 2.556 90 S HA 0.399 4.881 4.470 0.020 0.000 0.280 90 S C -2.444 172.013 174.600 -0.239 0.000 1.141 90 S CA -0.778 57.264 58.200 -0.265 0.000 0.883 90 S CB 1.993 65.138 63.200 -0.091 0.000 1.103 90 S HN 0.441 nan 8.310 nan 0.000 0.453 91 P HA 0.089 nan 4.420 nan 0.000 0.233 91 P C 0.142 177.419 177.300 -0.039 0.000 1.167 91 P CA 0.622 63.662 63.100 -0.100 0.000 0.770 91 P CB -0.052 31.606 31.700 -0.069 0.000 0.837 92 N N -0.198 118.478 118.700 -0.039 0.000 2.234 92 N HA 0.116 4.868 4.740 0.020 0.000 0.227 92 N C 1.119 176.618 175.510 -0.019 0.000 1.151 92 N CA 0.092 53.134 53.050 -0.012 0.000 0.865 92 N CB 0.773 39.261 38.487 0.003 0.000 1.066 92 N HN 0.128 nan 8.380 nan 0.000 0.515 93 G N -0.450 108.316 108.800 -0.057 0.000 2.531 93 G HA2 0.564 4.536 3.960 0.020 0.000 0.253 93 G HA3 0.564 4.536 3.960 0.020 0.000 0.253 93 G C 0.517 175.397 174.900 -0.032 0.000 1.439 93 G CA 0.270 45.327 45.100 -0.072 0.000 1.056 93 G HN 0.322 nan 8.290 nan 0.000 0.555 94 G N -2.580 106.207 108.800 -0.022 0.000 2.660 94 G HA2 0.484 4.456 3.960 0.020 0.000 0.215 94 G HA3 0.484 4.456 3.960 0.020 0.000 0.215 94 G C 0.906 175.930 174.900 0.207 0.000 1.345 94 G CA 0.511 45.656 45.100 0.076 0.000 0.877 94 G HN 2.794 nan 8.290 nan 0.000 0.549 95 G N -0.808 108.085 108.800 0.156 0.000 2.525 95 G HA2 0.274 4.246 3.960 0.020 0.000 0.248 95 G HA3 0.274 4.246 3.960 0.020 0.000 0.248 95 G C -0.015 174.851 174.900 -0.057 0.000 1.238 95 G CA 1.339 46.478 45.100 0.064 0.000 0.926 95 G HN 1.964 nan 8.290 nan 0.000 0.574 96 E N 0.236 120.217 120.200 -0.365 0.000 2.343 96 E HA 0.640 5.002 4.350 0.020 0.000 0.270 96 E C -2.540 173.371 176.600 -1.147 0.000 0.895 96 E CA -1.993 53.791 56.400 -1.026 0.000 0.767 96 E CB 2.069 31.316 29.700 -0.756 0.000 1.248 96 E HN 0.335 nan 8.360 nan 0.000 0.440 97 P HA 0.062 nan 4.420 nan 0.000 0.270 97 P C -0.922 176.025 177.300 -0.589 0.000 1.227 97 P CA 0.122 62.543 63.100 -1.131 0.000 0.788 97 P CB 0.639 31.579 31.700 -1.266 0.000 0.926 98 T N -3.032 111.326 114.554 -0.327 0.000 2.804 98 T HA 0.664 5.026 4.350 0.020 0.000 0.290 98 T C 0.536 175.161 174.700 -0.126 0.000 1.099 98 T CA -0.189 61.790 62.100 -0.202 0.000 1.011 98 T CB 1.095 69.886 68.868 -0.130 0.000 1.291 98 T HN 0.682 nan 8.240 nan 0.000 0.523 99 G N 0.905 109.655 108.800 -0.083 0.000 2.614 99 G HA2 -0.042 3.930 3.960 0.020 0.000 0.303 99 G HA3 -0.042 3.930 3.960 0.020 0.000 0.303 99 G C 1.282 176.164 174.900 -0.030 0.000 1.270 99 G CA 1.287 46.363 45.100 -0.039 0.000 0.988 99 G HN 1.832 nan 8.290 nan 0.000 0.551 100 A N -1.441 121.393 122.820 0.023 0.000 1.933 100 A HA 0.163 4.494 4.320 0.020 0.000 0.218 100 A C 2.599 180.208 177.584 0.041 0.000 1.175 100 A CA 2.770 54.850 52.037 0.072 0.000 0.628 100 A CB -0.385 18.708 19.000 0.154 0.000 0.814 100 A HN 1.634 nan 8.150 nan 0.000 0.444 101 L N -0.134 121.084 121.223 -0.007 0.000 2.012 101 L HA -0.097 4.255 4.340 0.020 0.000 0.210 101 L C 2.678 179.385 176.870 -0.272 0.000 1.073 101 L CA 2.332 57.038 54.840 -0.222 0.000 0.748 101 L CB -0.863 41.113 42.059 -0.138 0.000 0.891 101 L HN 0.339 nan 8.230 nan 0.000 0.431 102 A N -0.814 121.863 122.820 -0.238 0.000 1.908 102 A HA -0.238 4.094 4.320 0.020 0.000 0.218 102 A C 2.143 179.624 177.584 -0.172 0.000 1.181 102 A CA 1.893 53.767 52.037 -0.273 0.000 0.627 102 A CB -0.667 18.170 19.000 -0.272 0.000 0.818 102 A HN 0.646 nan 8.150 nan 0.000 0.445 103 E N -0.893 119.240 120.200 -0.112 0.000 2.077 103 E HA -0.222 4.140 4.350 0.020 0.000 0.193 103 E C 2.076 178.643 176.600 -0.055 0.000 0.989 103 E CA 1.299 57.660 56.400 -0.063 0.000 0.800 103 E CB -0.120 29.563 29.700 -0.028 0.000 0.746 103 E HN 0.669 nan 8.360 nan 0.000 0.452 104 E N 1.109 121.264 120.200 -0.076 0.000 2.072 104 E HA -0.138 4.224 4.350 0.020 0.000 0.191 104 E C 1.882 178.446 176.600 -0.061 0.000 0.985 104 E CA 0.882 57.239 56.400 -0.071 0.000 0.801 104 E CB -0.114 29.500 29.700 -0.143 0.000 0.750 104 E HN 0.220 nan 8.360 nan 0.000 0.452 105 I N 0.822 121.338 120.570 -0.089 0.000 2.179 105 I HA -0.290 3.892 4.170 0.020 0.000 0.242 105 I C 1.862 178.067 176.117 0.147 0.000 1.088 105 I CA 1.044 62.379 61.300 0.059 0.000 1.357 105 I CB -0.407 37.486 38.000 -0.178 0.000 1.051 105 I HN 0.155 nan 8.210 nan 0.000 0.409 106 N N 0.184 118.903 118.700 0.032 0.000 2.223 106 N HA -0.168 4.584 4.740 0.020 0.000 0.185 106 N C 1.992 177.524 175.510 0.036 0.000 1.016 106 N CA 1.523 54.601 53.050 0.046 0.000 0.863 106 N CB -0.301 38.184 38.487 -0.003 0.000 0.983 106 N HN 0.259 nan 8.380 nan 0.000 0.429 107 S N 0.142 115.843 115.700 0.003 0.000 2.371 107 S HA -0.006 4.476 4.470 0.020 0.000 0.224 107 S C 2.005 176.569 174.600 -0.060 0.000 1.029 107 S CA 0.731 58.919 58.200 -0.021 0.000 0.978 107 S CB -0.119 63.067 63.200 -0.023 0.000 0.833 107 S HN 0.039 nan 8.310 nan 0.000 0.466 108 V N 0.413 120.255 119.914 -0.120 0.000 2.407 108 V HA 0.077 4.209 4.120 0.020 0.000 0.245 108 V C 1.732 177.542 176.094 -0.474 0.000 1.041 108 V CA 1.534 63.626 62.300 -0.345 0.000 1.040 108 V CB -0.670 30.821 31.823 -0.553 0.000 0.671 108 V HN 0.544 nan 8.190 nan 0.000 0.455 109 F N -0.339 119.652 119.950 0.068 0.000 2.717 109 F HA 0.508 5.048 4.527 0.021 0.000 0.295 109 F C 1.902 177.739 175.800 0.062 0.000 1.117 109 F CA 0.830 58.889 58.000 0.099 0.000 1.361 109 F CB 0.505 39.623 39.000 0.196 0.000 1.112 109 F HN 0.236 nan 8.300 nan 0.000 0.594 110 G N 0.234 109.134 108.800 0.166 0.000 2.349 110 G HA2 -0.173 3.799 3.960 0.020 0.000 0.213 110 G HA3 -0.173 3.799 3.960 0.020 0.000 0.213 110 G C 0.257 175.212 174.900 0.091 0.000 1.044 110 G CA 0.058 45.218 45.100 0.100 0.000 0.633 110 G HN 0.784 nan 8.290 nan 0.000 0.506 111 S N -1.589 114.191 115.700 0.133 0.000 2.627 111 S HA 0.555 5.037 4.470 0.020 0.000 0.268 111 S C 0.214 174.899 174.600 0.141 0.000 1.130 111 S CA 0.408 58.666 58.200 0.097 0.000 0.819 111 S CB 0.597 63.826 63.200 0.048 0.000 1.100 111 S HN 1.367 nan 8.310 nan 0.000 0.465 112 F N 1.771 121.673 119.950 -0.079 0.000 2.134 112 F HA 0.050 4.587 4.527 0.016 0.000 0.299 112 F C 1.710 177.443 175.800 -0.111 0.000 1.097 112 F CA 2.037 59.958 58.000 -0.132 0.000 1.264 112 F CB -0.626 38.219 39.000 -0.260 0.000 1.001 112 F HN 0.705 nan 8.300 nan 0.000 0.479 113 D N 0.454 120.711 120.400 -0.238 0.000 2.123 113 D HA -0.172 4.480 4.640 0.020 0.000 0.196 113 D C 2.217 178.349 176.300 -0.279 0.000 0.992 113 D CA 1.382 55.168 54.000 -0.356 0.000 0.833 113 D CB -0.243 40.447 40.800 -0.183 0.000 0.954 113 D HN 0.350 nan 8.370 nan 0.000 0.455 114 K N -0.323 120.011 120.400 -0.111 0.000 2.097 114 K HA -0.109 4.223 4.320 0.020 0.000 0.205 114 K C 2.052 178.617 176.600 -0.059 0.000 1.050 114 K CA 0.480 56.746 56.287 -0.036 0.000 0.938 114 K CB -0.221 32.324 32.500 0.074 0.000 0.718 114 K HN 0.120 nan 8.250 nan 0.000 0.442 115 F N 2.528 122.343 119.950 -0.225 0.000 2.102 115 F HA -0.164 4.374 4.527 0.018 0.000 0.298 115 F C 1.745 177.309 175.800 -0.392 0.000 1.105 115 F CA 1.521 59.259 58.000 -0.437 0.000 1.239 115 F CB -0.023 38.679 39.000 -0.496 0.000 0.991 115 F HN -0.190 nan 8.300 nan 0.000 0.474 116 K N 0.233 120.117 120.400 -0.860 0.000 2.097 116 K HA -0.174 4.158 4.320 0.020 0.000 0.206 116 K C 1.986 178.338 176.600 -0.413 0.000 1.049 116 K CA 1.801 57.496 56.287 -0.988 0.000 0.933 116 K CB -0.286 31.360 32.500 -1.423 0.000 0.717 116 K HN 0.463 nan 8.250 nan 0.000 0.442 117 E N 0.829 120.836 120.200 -0.322 0.000 2.072 117 E HA -0.201 4.161 4.350 0.020 0.000 0.191 117 E C 2.158 178.696 176.600 -0.104 0.000 0.985 117 E CA 1.053 57.361 56.400 -0.152 0.000 0.801 117 E CB 0.034 29.665 29.700 -0.114 0.000 0.750 117 E HN 0.334 nan 8.360 nan 0.000 0.452 118 Q N -0.180 119.540 119.800 -0.133 0.000 2.119 118 Q HA -0.144 4.208 4.340 0.020 0.000 0.201 118 Q C 1.960 177.905 176.000 -0.091 0.000 0.972 118 Q CA 1.060 56.823 55.803 -0.067 0.000 0.847 118 Q CB -0.134 28.617 28.738 0.022 0.000 0.903 118 Q HN 0.231 nan 8.270 nan 0.000 0.433 119 F N 0.913 120.650 119.950 -0.355 0.000 2.146 119 F HA -0.142 4.398 4.527 0.021 0.000 0.298 119 F C 2.134 177.877 175.800 -0.095 0.000 1.096 119 F CA 1.256 59.106 58.000 -0.249 0.000 1.275 119 F CB -0.187 38.589 39.000 -0.375 0.000 1.008 119 F HN -0.001 nan 8.300 nan 0.000 0.480 120 A N 0.173 123.077 122.820 0.140 0.000 1.972 120 A HA -0.046 4.285 4.320 0.020 0.000 0.219 120 A C 2.345 179.881 177.584 -0.080 0.000 1.169 120 A CA 1.562 53.638 52.037 0.065 0.000 0.635 120 A CB -1.439 17.647 19.000 0.143 0.000 0.810 120 A HN 0.470 nan 8.150 nan 0.000 0.446 121 A N -0.142 122.632 122.820 -0.077 0.000 1.898 121 A HA 0.209 4.541 4.320 0.020 0.000 0.216 121 A C 2.481 179.996 177.584 -0.116 0.000 1.181 121 A CA 1.890 53.880 52.037 -0.077 0.000 0.620 121 A CB -0.921 18.051 19.000 -0.047 0.000 0.819 121 A HN 0.987 nan 8.150 nan 0.000 0.442 122 A N -0.137 122.578 122.820 -0.174 0.000 1.898 122 A HA 0.194 4.526 4.320 0.020 0.000 0.216 122 A C 2.485 179.911 177.584 -0.263 0.000 1.181 122 A CA 1.992 53.908 52.037 -0.202 0.000 0.620 122 A CB -0.939 17.910 19.000 -0.252 0.000 0.819 122 A HN 0.993 nan 8.150 nan 0.000 0.442 123 A N -0.282 122.306 122.820 -0.387 0.000 1.898 123 A HA 0.233 4.565 4.320 0.020 0.000 0.216 123 A C 2.443 179.882 177.584 -0.242 0.000 1.181 123 A CA 1.891 53.698 52.037 -0.384 0.000 0.620 123 A CB -0.862 17.855 19.000 -0.471 0.000 0.819 123 A HN 1.012 nan 8.150 nan 0.000 0.442 124 A N -0.786 121.923 122.820 -0.184 0.000 2.016 124 A HA 0.259 4.591 4.320 0.020 0.000 0.217 124 A C 2.165 179.702 177.584 -0.078 0.000 1.162 124 A CA 1.461 53.421 52.037 -0.128 0.000 0.662 124 A CB -0.893 18.049 19.000 -0.097 0.000 0.812 124 A HN 0.710 nan 8.150 nan 0.000 0.450 125 G N -0.923 107.833 108.800 -0.073 0.000 2.920 125 G HA2 0.108 4.080 3.960 0.020 0.000 0.208 125 G HA3 0.108 4.080 3.960 0.020 0.000 0.208 125 G C 0.818 175.719 174.900 0.002 0.000 1.159 125 G CA -0.003 45.083 45.100 -0.024 0.000 0.784 125 G HN 0.399 nan 8.290 nan 0.000 0.535 126 R N 0.611 121.085 120.500 -0.043 0.000 2.291 126 R HA 0.254 4.606 4.340 0.020 0.000 0.333 126 R C -1.164 175.134 176.300 -0.004 0.000 1.082 126 R CA -1.592 54.491 56.100 -0.029 0.000 0.948 126 R CB -0.905 29.337 30.300 -0.096 0.000 1.009 126 R HN -0.022 nan 8.270 nan 0.000 0.460 127 F N 5.250 125.147 119.950 -0.089 0.000 2.438 127 F HA 0.474 5.013 4.527 0.020 0.000 0.356 127 F C 1.168 176.894 175.800 -0.123 0.000 1.099 127 F CA 1.520 59.465 58.000 -0.091 0.000 1.185 127 F CB 0.613 39.572 39.000 -0.069 0.000 1.115 127 F HN 0.897 nan 8.300 nan 0.000 0.526 128 G N 3.279 111.697 108.800 -0.637 0.000 2.527 128 G HA2 -0.159 3.813 3.960 0.020 0.000 0.227 128 G HA3 -0.159 3.813 3.960 0.020 0.000 0.227 128 G C -0.851 173.763 174.900 -0.478 0.000 1.291 128 G CA -0.487 44.305 45.100 -0.513 0.000 0.904 128 G HN 0.811 nan 8.290 nan 0.000 0.577 129 S N 0.380 115.722 115.700 -0.596 0.000 2.585 129 S HA 0.819 5.301 4.470 0.020 0.000 0.277 129 S C 0.737 174.964 174.600 -0.622 0.000 1.241 129 S CA 0.881 58.501 58.200 -0.967 0.000 1.041 129 S CB 1.171 63.251 63.200 -1.867 0.000 0.987 129 S HN 2.251 nan 8.310 nan 0.000 0.512 130 G N 0.699 109.210 108.800 -0.482 0.000 2.323 130 G HA2 0.426 4.398 3.960 0.020 0.000 0.291 130 G HA3 0.426 4.398 3.960 0.020 0.000 0.291 130 G C -2.593 172.267 174.900 -0.067 0.000 1.278 130 G CA -0.895 44.213 45.100 0.012 0.000 0.860 130 G HN 0.544 nan 8.290 nan 0.000 0.504 131 W N -0.271 120.959 121.300 -0.116 0.000 2.950 131 W HA 0.781 5.453 4.660 0.020 0.000 0.340 131 W C 0.103 176.251 176.519 -0.619 0.000 1.139 131 W CA -0.224 56.836 57.345 -0.475 0.000 1.188 131 W CB 2.426 31.438 29.460 -0.746 0.000 1.426 131 W HN 0.942 nan 8.180 nan 0.000 0.531 132 A N 1.522 123.975 122.820 -0.612 0.000 2.330 132 A HA 0.906 5.238 4.320 0.020 0.000 0.327 132 A C -1.898 175.340 177.584 -0.576 0.000 1.155 132 A CA -0.514 51.154 52.037 -0.616 0.000 0.803 132 A CB 0.518 18.970 19.000 -0.913 0.000 1.208 132 A HN 0.644 nan 8.150 nan 0.000 0.477 133 W N 0.844 122.188 121.300 0.072 0.000 2.950 133 W HA 0.602 5.275 4.660 0.021 0.000 0.340 133 W C -0.913 175.875 176.519 0.449 0.000 1.139 133 W CA -0.678 56.855 57.345 0.314 0.000 1.188 133 W CB 1.923 31.495 29.460 0.187 0.000 1.426 133 W HN 0.532 nan 8.180 nan 0.000 0.531 134 L N 4.113 125.815 121.223 0.798 0.000 2.319 134 L HA 0.813 5.165 4.340 0.020 0.000 0.281 134 L C -0.623 176.535 176.870 0.480 0.000 1.005 134 L CA -0.920 54.311 54.840 0.651 0.000 0.828 134 L CB 0.785 43.230 42.059 0.642 0.000 1.227 134 L HN 0.362 nan 8.230 nan 0.000 0.415 135 V N 2.897 123.038 119.914 0.378 0.000 3.126 135 V HA 0.763 4.895 4.120 0.020 0.000 0.314 135 V C -1.047 175.182 176.094 0.226 0.000 1.138 135 V CA -0.787 61.660 62.300 0.246 0.000 1.034 135 V CB 2.142 34.045 31.823 0.133 0.000 1.075 135 V HN 0.372 nan 8.190 nan 0.000 0.442 136 V N 2.934 122.952 119.914 0.173 0.000 2.313 136 V HA 0.477 4.609 4.120 0.020 0.000 0.278 136 V C -0.342 175.811 176.094 0.098 0.000 1.017 136 V CA -0.178 62.222 62.300 0.167 0.000 0.823 136 V CB 0.673 32.603 31.823 0.178 0.000 1.010 136 V HN 0.992 nan 8.190 nan 0.000 0.443 137 N N 4.854 123.609 118.700 0.091 0.000 2.476 137 N HA 0.333 5.085 4.740 0.020 0.000 0.257 137 N C 0.354 175.892 175.510 0.046 0.000 0.970 137 N CA -0.204 52.880 53.050 0.056 0.000 0.938 137 N CB 0.412 38.932 38.487 0.055 0.000 1.144 137 N HN 0.538 nan 8.380 nan 0.000 0.500 138 N N 3.123 121.842 118.700 0.031 0.000 2.747 138 N HA -0.176 4.576 4.740 0.020 0.000 0.249 138 N C 0.600 176.127 175.510 0.028 0.000 1.107 138 N CA 1.301 54.365 53.050 0.023 0.000 0.707 138 N CB -1.384 37.115 38.487 0.020 0.000 1.054 138 N HN 0.990 nan 8.380 nan 0.000 0.555 139 G N -1.128 107.696 108.800 0.039 0.000 2.176 139 G HA2 -0.332 3.640 3.960 0.020 0.000 0.253 139 G HA3 -0.332 3.640 3.960 0.020 0.000 0.253 139 G C -0.058 174.894 174.900 0.088 0.000 0.979 139 G CA 0.856 45.984 45.100 0.046 0.000 0.641 139 G HN 0.501 nan 8.290 nan 0.000 0.530 140 K N -0.080 120.374 120.400 0.090 0.000 2.259 140 K HA 0.666 4.998 4.320 0.020 0.000 0.252 140 K C 0.236 176.915 176.600 0.132 0.000 0.936 140 K CA -0.904 55.440 56.287 0.095 0.000 0.810 140 K CB 1.881 34.411 32.500 0.051 0.000 1.143 140 K HN 0.112 nan 8.250 nan 0.000 0.427 141 L N 2.836 124.140 121.223 0.135 0.000 2.331 141 L HA 0.235 4.587 4.340 0.020 0.000 0.278 141 L C -0.017 176.977 176.870 0.208 0.000 1.106 141 L CA 0.293 55.254 54.840 0.202 0.000 0.824 141 L CB 0.454 42.643 42.059 0.217 0.000 1.142 141 L HN 0.572 nan 8.230 nan 0.000 0.443 142 E N 3.778 124.166 120.200 0.313 0.000 2.343 142 E HA 0.504 4.866 4.350 0.020 0.000 0.278 142 E C -1.226 175.634 176.600 0.433 0.000 0.910 142 E CA -0.717 55.877 56.400 0.324 0.000 0.757 142 E CB 3.008 32.825 29.700 0.195 0.000 1.218 142 E HN 0.411 nan 8.360 nan 0.000 0.435 143 I N 2.055 122.902 120.570 0.461 0.000 2.392 143 I HA 0.387 4.569 4.170 0.020 0.000 0.295 143 I C 0.238 176.516 176.117 0.268 0.000 0.985 143 I CA -0.108 61.439 61.300 0.412 0.000 1.221 143 I CB 1.526 39.758 38.000 0.386 0.000 1.366 143 I HN 0.650 nan 8.210 nan 0.000 0.467 144 T N 1.414 116.125 114.554 0.261 0.000 2.681 144 T HA 0.711 5.073 4.350 0.020 0.000 0.296 144 T C -0.657 174.178 174.700 0.224 0.000 1.157 144 T CA -0.770 61.455 62.100 0.208 0.000 1.025 144 T CB 1.851 70.843 68.868 0.208 0.000 1.441 144 T HN 0.615 nan 8.240 nan 0.000 0.504 145 S N -0.209 115.621 115.700 0.216 0.000 2.556 145 S HA 0.813 5.295 4.470 0.020 0.000 0.271 145 S C -0.731 174.029 174.600 0.267 0.000 1.135 145 S CA -0.412 57.915 58.200 0.212 0.000 0.858 145 S CB 1.575 64.791 63.200 0.028 0.000 1.114 145 S HN 1.583 nan 8.310 nan 0.000 0.468 146 T N -0.484 114.283 114.554 0.355 0.000 2.906 146 T HA 0.805 5.167 4.350 0.020 0.000 0.295 146 T C -3.290 171.562 174.700 0.254 0.000 1.061 146 T CA -2.034 60.247 62.100 0.302 0.000 1.000 146 T CB 1.757 70.852 68.868 0.378 0.000 1.103 146 T HN 0.545 nan 8.240 nan 0.000 0.486 147 P HA 0.297 nan 4.420 nan 0.000 0.281 147 P C 0.100 177.524 177.300 0.206 0.000 1.249 147 P CA -0.041 63.134 63.100 0.125 0.000 0.810 147 P CB 0.637 32.380 31.700 0.072 0.000 1.008 148 N N 0.276 119.069 118.700 0.155 0.000 1.194 148 N HA -0.255 4.496 4.740 0.020 0.000 0.131 148 N C 0.513 176.473 175.510 0.750 0.000 0.688 148 N CA 1.246 54.525 53.050 0.381 0.000 0.927 148 N CB -1.242 37.406 38.487 0.268 0.000 1.224 148 N HN 0.552 nan 8.380 nan 0.000 0.529 149 Q N 1.238 121.336 119.800 0.497 0.000 2.175 149 Q HA 0.247 4.599 4.340 0.020 0.000 0.225 149 Q C -1.266 174.803 176.000 0.114 0.000 0.837 149 Q CA 0.157 56.139 55.803 0.298 0.000 1.032 149 Q CB 0.150 28.925 28.738 0.062 0.000 1.137 149 Q HN 0.372 nan 8.270 nan 0.000 0.483 150 D N 1.018 121.517 120.400 0.165 0.000 2.414 150 D HA 0.093 4.745 4.640 0.020 0.000 0.242 150 D C -0.102 176.196 176.300 -0.002 0.000 1.129 150 D CA 0.436 54.476 54.000 0.066 0.000 0.885 150 D CB 1.089 41.943 40.800 0.090 0.000 1.198 150 D HN -0.099 nan 8.370 nan 0.000 0.437 151 S N 1.101 116.719 115.700 -0.138 0.000 2.536 151 S HA 0.481 4.963 4.470 0.020 0.000 0.298 151 S C -2.053 172.322 174.600 -0.376 0.000 1.083 151 S CA -1.718 56.269 58.200 -0.353 0.000 0.995 151 S CB 1.645 64.618 63.200 -0.378 0.000 1.058 151 S HN 0.007 nan 8.310 nan 0.000 0.488 152 P HA 0.051 nan 4.420 nan 0.000 0.223 152 P C 1.225 178.357 177.300 -0.281 0.000 1.151 152 P CA 0.709 63.558 63.100 -0.419 0.000 0.787 152 P CB 0.045 31.407 31.700 -0.564 0.000 0.788 153 L N -1.142 119.896 121.223 -0.308 0.000 2.127 153 L HA -0.161 4.191 4.340 0.020 0.000 0.211 153 L C 2.042 178.830 176.870 -0.136 0.000 1.089 153 L CA 1.372 56.092 54.840 -0.199 0.000 0.757 153 L CB -0.986 40.953 42.059 -0.199 0.000 0.899 153 L HN -0.019 nan 8.230 nan 0.000 0.434 154 S N -0.653 114.965 115.700 -0.137 0.000 2.507 154 S HA -0.108 4.374 4.470 0.020 0.000 0.235 154 S C 1.378 175.937 174.600 -0.067 0.000 0.988 154 S CA 0.854 59.001 58.200 -0.088 0.000 0.944 154 S CB -0.146 63.007 63.200 -0.078 0.000 0.762 154 S HN 0.493 nan 8.310 nan 0.000 0.526 155 E N -0.173 119.980 120.200 -0.079 0.000 2.501 155 E HA 0.286 4.648 4.350 0.020 0.000 0.201 155 E C 1.047 177.620 176.600 -0.046 0.000 1.016 155 E CA 0.134 56.502 56.400 -0.053 0.000 0.920 155 E CB 0.597 30.266 29.700 -0.051 0.000 1.023 155 E HN 0.437 nan 8.360 nan 0.000 0.474 156 G N 2.208 110.974 108.800 -0.056 0.000 2.141 156 G HA2 -0.287 3.685 3.960 0.020 0.000 0.242 156 G HA3 -0.287 3.685 3.960 0.020 0.000 0.242 156 G C 0.022 174.897 174.900 -0.042 0.000 0.982 156 G CA 0.123 45.198 45.100 -0.042 0.000 0.662 156 G HN 0.148 nan 8.290 nan 0.000 0.527 157 K N 0.311 120.672 120.400 -0.065 0.000 2.118 157 K HA 0.640 4.972 4.320 0.020 0.000 0.254 157 K C -0.466 176.084 176.600 -0.084 0.000 0.961 157 K CA -0.475 55.778 56.287 -0.055 0.000 0.876 157 K CB 1.527 33.993 32.500 -0.057 0.000 1.077 157 K HN 0.050 nan 8.250 nan 0.000 0.440 158 T N 4.158 118.688 114.554 -0.040 0.000 2.788 158 T HA 0.269 4.631 4.350 0.020 0.000 0.296 158 T C -2.471 172.225 174.700 -0.007 0.000 1.009 158 T CA -1.615 60.461 62.100 -0.041 0.000 0.949 158 T CB 1.055 69.923 68.868 0.000 0.000 0.946 158 T HN 0.390 nan 8.240 nan 0.000 0.453 159 P HA 0.301 nan 4.420 nan 0.000 0.280 159 P C 0.381 177.772 177.300 0.151 0.000 1.244 159 P CA -0.477 62.644 63.100 0.035 0.000 0.784 159 P CB 0.979 32.565 31.700 -0.191 0.000 0.913 160 I N 0.184 120.905 120.570 0.252 0.000 4.327 160 I HA 0.417 4.599 4.170 0.020 0.000 0.331 160 I C -0.247 176.026 176.117 0.259 0.000 1.348 160 I CA -0.146 61.297 61.300 0.238 0.000 1.152 160 I CB 0.579 38.731 38.000 0.255 0.000 1.151 160 I HN 0.084 nan 8.210 nan 0.000 0.410 161 L N 1.460 122.900 121.223 0.363 0.000 2.549 161 L HA 0.913 5.265 4.340 0.020 0.000 0.259 161 L C -0.986 176.196 176.870 0.520 0.000 0.934 161 L CA -0.219 54.832 54.840 0.352 0.000 0.865 161 L CB 2.011 44.239 42.059 0.282 0.000 1.352 161 L HN 0.151 nan 8.230 nan 0.000 0.410 162 G N 3.315 112.365 108.800 0.417 0.000 2.706 162 G HA2 0.618 4.590 3.960 0.020 0.000 0.297 162 G HA3 0.618 4.590 3.960 0.020 0.000 0.297 162 G C -2.601 172.362 174.900 0.106 0.000 1.403 162 G CA -0.598 44.593 45.100 0.151 0.000 0.954 162 G HN 0.743 nan 8.290 nan 0.000 0.500 163 L N 1.244 122.342 121.223 -0.209 0.000 2.376 163 L HA 0.596 4.948 4.340 0.020 0.000 0.275 163 L C -0.967 175.371 176.870 -0.885 0.000 0.987 163 L CA -0.875 53.611 54.840 -0.591 0.000 0.828 163 L CB 1.977 43.585 42.059 -0.752 0.000 1.249 163 L HN 0.471 nan 8.230 nan 0.000 0.409 164 D N 3.282 122.801 120.400 -1.468 0.000 2.343 164 D HA 0.208 4.860 4.640 0.020 0.000 0.255 164 D C 0.568 176.366 176.300 -0.838 0.000 1.187 164 D CA 0.163 52.978 54.000 -1.975 0.000 0.875 164 D CB 1.229 40.751 40.800 -2.130 0.000 1.136 164 D HN 0.411 nan 8.370 nan 0.000 0.469 165 V N 1.519 121.038 119.914 -0.660 0.000 3.085 165 V HA 0.381 4.513 4.120 0.020 0.000 0.345 165 V C 0.118 176.119 176.094 -0.156 0.000 1.397 165 V CA -1.035 61.128 62.300 -0.227 0.000 1.165 165 V CB -1.070 30.615 31.823 -0.230 0.000 1.153 165 V HN 0.272 nan 8.190 nan 0.000 0.495 166 W N 1.603 122.527 121.300 -0.627 0.000 2.181 166 W HA 0.365 5.036 4.660 0.019 0.000 0.335 166 W C 1.560 177.619 176.519 -0.767 0.000 1.310 166 W CA 0.044 56.978 57.345 -0.686 0.000 1.226 166 W CB 0.554 29.388 29.460 -1.043 0.000 1.155 166 W HN 0.263 nan 8.180 nan 0.000 0.565 167 E N 0.645 120.526 120.200 -0.531 0.000 2.209 167 E HA -0.291 4.071 4.350 0.020 0.000 0.196 167 E C 1.959 178.135 176.600 -0.707 0.000 0.993 167 E CA 1.604 57.501 56.400 -0.839 0.000 0.819 167 E CB -0.255 29.082 29.700 -0.606 0.000 0.745 167 E HN 0.645 nan 8.360 nan 0.000 0.477 168 H N -0.581 118.266 119.070 -0.373 0.000 2.489 168 H HA 0.086 4.653 4.556 0.019 0.000 0.293 168 H C 1.828 176.872 175.328 -0.474 0.000 1.066 168 H CA 0.840 56.657 56.048 -0.386 0.000 1.305 168 H CB -0.042 29.396 29.762 -0.539 0.000 1.386 168 H HN 0.124 nan 8.280 nan 0.000 0.551 169 A N 0.965 123.501 122.820 -0.473 0.000 2.119 169 A HA -0.071 4.261 4.320 0.020 0.000 0.217 169 A C 1.411 178.838 177.584 -0.262 0.000 1.153 169 A CA 0.965 52.811 52.037 -0.318 0.000 0.692 169 A CB -0.571 18.273 19.000 -0.260 0.000 0.799 169 A HN 0.775 nan 8.150 nan 0.000 0.458 170 Y N -7.408 112.646 120.300 -0.410 0.000 2.729 170 Y HA 0.383 4.945 4.550 0.020 0.000 0.266 170 Y C 1.284 177.152 175.900 -0.053 0.000 1.064 170 Y CA -0.773 57.099 58.100 -0.381 0.000 1.251 170 Y CB -0.355 37.453 38.460 -1.087 0.000 1.379 170 Y HN 0.000 nan 8.280 nan 0.000 0.569 171 Y N 1.683 121.754 120.300 -0.382 0.000 2.242 171 Y HA -0.103 4.460 4.550 0.021 0.000 0.291 171 Y C 2.031 177.902 175.900 -0.049 0.000 1.137 171 Y CA 1.957 59.937 58.100 -0.199 0.000 1.181 171 Y CB -0.103 38.189 38.460 -0.280 0.000 0.989 171 Y HN 0.229 nan 8.280 nan 0.000 0.527 172 L N -0.276 120.968 121.223 0.034 0.000 2.079 172 L HA -0.272 4.080 4.340 0.020 0.000 0.210 172 L C 2.264 179.086 176.870 -0.081 0.000 1.081 172 L CA 1.846 56.686 54.840 -0.001 0.000 0.752 172 L CB -0.467 41.611 42.059 0.031 0.000 0.896 172 L HN 0.334 nan 8.230 nan 0.000 0.433 173 N N -1.402 117.234 118.700 -0.106 0.000 2.368 173 N HA -0.052 4.700 4.740 0.020 0.000 0.178 173 N C 1.218 176.439 175.510 -0.483 0.000 1.076 173 N CA 0.431 53.299 53.050 -0.304 0.000 0.889 173 N CB 0.670 38.919 38.487 -0.397 0.000 1.040 173 N HN 0.265 nan 8.380 nan 0.000 0.463 174 Y N 0.606 120.882 120.300 -0.039 0.000 2.453 174 Y HA 0.240 4.800 4.550 0.017 0.000 0.247 174 Y C 0.892 176.694 175.900 -0.165 0.000 1.124 174 Y CA -0.392 57.688 58.100 -0.035 0.000 1.243 174 Y CB 0.487 38.985 38.460 0.064 0.000 1.213 174 Y HN -0.150 nan 8.280 nan 0.000 0.523 175 Q N 0.578 120.170 119.800 -0.347 0.000 1.932 175 Q HA -0.362 3.990 4.340 0.020 0.000 0.407 175 Q C 1.354 177.065 176.000 -0.481 0.000 0.787 175 Q CA 1.960 57.112 55.803 -1.084 0.000 0.852 175 Q CB -1.284 27.065 28.738 -0.648 0.000 3.472 175 Q HN 0.545 nan 8.270 nan 0.000 0.793 176 N N 0.950 119.556 118.700 -0.156 0.000 2.512 176 N HA -0.124 4.628 4.740 0.020 0.000 0.183 176 N C -0.071 175.511 175.510 0.121 0.000 1.073 176 N CA 0.952 54.094 53.050 0.153 0.000 0.911 176 N CB -0.103 38.457 38.487 0.121 0.000 0.964 176 N HN 0.348 nan 8.380 nan 0.000 0.447 177 R N 1.465 122.012 120.500 0.078 0.000 4.576 177 R HA 0.151 4.503 4.340 0.020 0.000 0.185 177 R C 1.373 177.616 176.300 -0.095 0.000 1.837 177 R CA -0.224 55.898 56.100 0.036 0.000 1.520 177 R CB -0.003 30.353 30.300 0.093 0.000 1.403 177 R HN 0.259 nan 8.270 nan 0.000 0.831 178 R N 1.497 121.864 120.500 -0.221 0.000 2.105 178 R HA -0.113 4.239 4.340 0.020 0.000 0.239 178 R C -0.855 175.230 176.300 -0.357 0.000 1.135 178 R CA 1.400 57.153 56.100 -0.578 0.000 0.967 178 R CB -0.493 29.491 30.300 -0.527 0.000 0.861 178 R HN 0.235 nan 8.270 nan 0.000 0.442 179 P HA -0.101 nan 4.420 nan 0.000 0.218 179 P C 0.266 177.480 177.300 -0.142 0.000 1.149 179 P CA 1.236 64.250 63.100 -0.143 0.000 0.817 179 P CB -0.003 31.653 31.700 -0.073 0.000 0.785 180 D N -2.020 118.298 120.400 -0.136 0.000 2.183 180 D HA -0.162 4.490 4.640 0.020 0.000 0.203 180 D C 1.793 177.873 176.300 -0.367 0.000 0.969 180 D CA 0.988 54.926 54.000 -0.102 0.000 0.842 180 D CB -0.758 40.092 40.800 0.082 0.000 0.957 180 D HN 0.225 nan 8.370 nan 0.000 0.484 181 Y N 1.552 121.321 120.300 -0.884 0.000 2.200 181 Y HA -0.094 4.468 4.550 0.019 0.000 0.290 181 Y C 2.077 177.651 175.900 -0.544 0.000 1.137 181 Y CA 1.057 58.446 58.100 -1.186 0.000 1.163 181 Y CB -0.493 37.301 38.460 -1.109 0.000 0.988 181 Y HN -0.137 nan 8.280 nan 0.000 0.518 182 I N -0.505 119.721 120.570 -0.573 0.000 2.226 182 I HA -0.319 3.863 4.170 0.020 0.000 0.245 182 I C 2.819 178.715 176.117 -0.369 0.000 1.100 182 I CA 1.736 62.704 61.300 -0.553 0.000 1.374 182 I CB -0.680 37.133 38.000 -0.311 0.000 1.057 182 I HN 0.284 nan 8.210 nan 0.000 0.413 183 S N 0.600 116.216 115.700 -0.141 0.000 2.368 183 S HA -0.181 4.301 4.470 0.020 0.000 0.225 183 S C 2.197 176.831 174.600 0.057 0.000 1.030 183 S CA 1.439 59.694 58.200 0.091 0.000 0.999 183 S CB -0.215 63.042 63.200 0.094 0.000 0.844 183 S HN 0.472 nan 8.310 nan 0.000 0.459 184 A N 0.421 123.218 122.820 -0.038 0.000 2.015 184 A HA 0.047 4.379 4.320 0.020 0.000 0.219 184 A C 1.895 179.437 177.584 -0.070 0.000 1.163 184 A CA 1.328 53.401 52.037 0.059 0.000 0.646 184 A CB -0.987 18.156 19.000 0.238 0.000 0.806 184 A HN 0.683 nan 8.150 nan 0.000 0.448 185 F N -0.304 119.378 119.950 -0.446 0.000 2.161 185 F HA -0.212 4.329 4.527 0.023 0.000 0.300 185 F C 1.795 177.322 175.800 -0.456 0.000 1.089 185 F CA 1.395 59.060 58.000 -0.558 0.000 1.282 185 F CB -0.661 37.808 39.000 -0.885 0.000 1.010 185 F HN 0.434 nan 8.300 nan 0.000 0.485 186 W N 0.718 121.861 121.300 -0.261 0.000 2.364 186 W HA -0.199 4.469 4.660 0.014 0.000 0.281 186 W C 1.994 178.364 176.519 -0.249 0.000 1.219 186 W CA 0.717 57.911 57.345 -0.253 0.000 1.220 186 W CB -0.650 28.793 29.460 -0.028 0.000 1.127 186 W HN -0.025 nan 8.180 nan 0.000 0.556 187 N N 0.175 118.780 118.700 -0.158 0.000 2.494 187 N HA -0.079 4.673 4.740 0.020 0.000 0.182 187 N C 1.442 176.716 175.510 -0.394 0.000 1.076 187 N CA 1.601 54.457 53.050 -0.323 0.000 0.908 187 N CB -0.070 37.970 38.487 -0.745 0.000 0.967 187 N HN 0.269 nan 8.380 nan 0.000 0.449 188 V N -3.284 116.379 119.914 -0.417 0.000 3.477 188 V HA 0.289 4.421 4.120 0.020 0.000 0.297 188 V C 0.647 176.482 176.094 -0.432 0.000 1.433 188 V CA -0.320 61.772 62.300 -0.347 0.000 1.052 188 V CB -0.056 31.622 31.823 -0.242 0.000 0.895 188 V HN -0.262 nan 8.190 nan 0.000 0.438 189 V N 2.781 122.325 119.914 -0.617 0.000 2.585 189 V HA 0.072 4.204 4.120 0.020 0.000 0.296 189 V C 0.652 176.377 176.094 -0.615 0.000 1.035 189 V CA 0.521 62.341 62.300 -0.800 0.000 1.084 189 V CB 0.516 31.620 31.823 -1.199 0.000 0.953 189 V HN 0.727 nan 8.190 nan 0.000 0.483 190 N N 3.505 121.917 118.700 -0.480 0.000 2.602 190 N HA 0.143 4.895 4.740 0.020 0.000 0.238 190 N C 0.517 175.872 175.510 -0.258 0.000 1.084 190 N CA -0.490 52.408 53.050 -0.254 0.000 0.952 190 N CB 0.259 38.675 38.487 -0.119 0.000 1.244 190 N HN 0.738 nan 8.380 nan 0.000 0.512 191 W N 1.685 122.950 121.300 -0.058 0.000 2.465 191 W HA -0.071 4.597 4.660 0.014 0.000 0.268 191 W C 1.520 178.015 176.519 -0.040 0.000 1.242 191 W CA -0.161 57.145 57.345 -0.065 0.000 1.248 191 W CB 0.258 29.642 29.460 -0.127 0.000 1.118 191 W HN 0.539 nan 8.180 nan 0.000 0.587 192 D N 0.016 120.505 120.400 0.148 0.000 2.144 192 D HA -0.180 4.472 4.640 0.020 0.000 0.200 192 D C 1.893 178.247 176.300 0.090 0.000 0.978 192 D CA 1.416 55.479 54.000 0.104 0.000 0.833 192 D CB -0.267 40.574 40.800 0.068 0.000 0.961 192 D HN 0.123 nan 8.370 nan 0.000 0.470 193 E N 0.392 120.628 120.200 0.060 0.000 2.072 193 E HA -0.086 4.275 4.350 0.020 0.000 0.191 193 E C 2.018 178.668 176.600 0.083 0.000 0.985 193 E CA 0.547 56.981 56.400 0.058 0.000 0.801 193 E CB -0.185 29.536 29.700 0.035 0.000 0.750 193 E HN 0.016 nan 8.360 nan 0.000 0.452 194 V N 0.945 120.906 119.914 0.078 0.000 2.343 194 V HA -0.256 3.876 4.120 0.020 0.000 0.247 194 V C 2.387 178.603 176.094 0.203 0.000 1.051 194 V CA 1.810 64.191 62.300 0.135 0.000 1.036 194 V CB -1.015 30.898 31.823 0.149 0.000 0.654 194 V HN 0.430 nan 8.190 nan 0.000 0.451 195 A N -0.039 122.902 122.820 0.202 0.000 1.902 195 A HA -0.245 4.087 4.320 0.020 0.000 0.217 195 A C 2.423 180.122 177.584 0.192 0.000 1.181 195 A CA 1.990 54.151 52.037 0.207 0.000 0.623 195 A CB -0.551 18.540 19.000 0.151 0.000 0.818 195 A HN 0.485 nan 8.150 nan 0.000 0.443 196 R N -0.271 120.309 120.500 0.134 0.000 2.081 196 R HA -0.059 4.293 4.340 0.020 0.000 0.235 196 R C 1.946 178.305 176.300 0.098 0.000 1.131 196 R CA 1.530 57.688 56.100 0.097 0.000 0.960 196 R CB -0.382 29.963 30.300 0.074 0.000 0.856 196 R HN 0.537 nan 8.270 nan 0.000 0.436 197 L N -0.446 120.851 121.223 0.123 0.000 2.093 197 L HA -0.190 4.162 4.340 0.020 0.000 0.208 197 L C 2.418 179.375 176.870 0.145 0.000 1.085 197 L CA 1.134 56.045 54.840 0.118 0.000 0.755 197 L CB -0.687 41.450 42.059 0.130 0.000 0.904 197 L HN 0.270 nan 8.230 nan 0.000 0.435 198 Y N 1.435 121.777 120.300 0.070 0.000 2.145 198 Y HA -0.294 4.268 4.550 0.020 0.000 0.286 198 Y C 2.962 178.890 175.900 0.047 0.000 1.145 198 Y CA 1.425 59.565 58.100 0.067 0.000 1.148 198 Y CB -0.470 38.036 38.460 0.075 0.000 0.981 198 Y HN 0.259 nan 8.280 nan 0.000 0.507 199 S N -0.443 115.204 115.700 -0.089 0.000 2.399 199 S HA -0.215 4.267 4.470 0.020 0.000 0.231 199 S C 1.745 176.258 174.600 -0.146 0.000 1.022 199 S CA 1.570 59.665 58.200 -0.175 0.000 0.983 199 S CB -0.578 62.602 63.200 -0.033 0.000 0.803 199 S HN 0.692 nan 8.310 nan 0.000 0.480 200 E N 1.099 121.257 120.200 -0.071 0.000 2.216 200 E HA 0.069 4.431 4.350 0.020 0.000 0.192 200 E C 1.580 178.143 176.600 -0.062 0.000 0.988 200 E CA 0.743 57.114 56.400 -0.048 0.000 0.834 200 E CB -0.112 29.583 29.700 -0.008 0.000 0.772 200 E HN 0.745 nan 8.360 nan 0.000 0.479 201 R N 0.000 120.457 120.500 -0.072 0.000 2.786 201 R HA 0.000 4.352 4.340 0.020 0.000 0.208 201 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 201 R CB 0.000 30.308 30.300 0.014 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535