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 3lj9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFELPSLPYA IDALEPHISK ETLEFHHGKH HNTYVVKLNG LIPGTKFENK DATA SEQUENCE SLEEIVCSSD GGVFNNAAQI WNHTFYWNSL SPNGGGAPTG AVADAINAKW DATA SEQUENCE GSFDAFKEAL NDKAVNNFGS SWTWLVKLAD GSLDIVNTSN AATPLTDDGV DATA SEQUENCE TPILTVDLWE HAYYIDYRNV RPDYLKGFWS LVNWEFANAN FA 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 0.000 177.448 177.584 -0.227 0.000 1.274 1 A CA 0.000 51.891 52.037 -0.244 0.000 0.836 1 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 2 F N 1.171 121.143 119.950 0.036 0.000 2.535 2 F HA 0.466 4.995 4.527 0.004 0.000 0.332 2 F C 1.212 177.024 175.800 0.019 0.000 1.208 2 F CA 1.053 59.075 58.000 0.038 0.000 1.330 2 F CB 0.592 39.623 39.000 0.052 0.000 1.167 2 F HN 0.676 nan 8.300 nan 0.000 0.597 3 E N 0.246 120.585 120.200 0.232 0.000 2.393 3 E HA 0.385 4.737 4.350 0.002 0.000 0.273 3 E C -1.688 174.939 176.600 0.045 0.000 0.918 3 E CA -1.315 55.143 56.400 0.097 0.000 0.773 3 E CB 2.400 32.135 29.700 0.058 0.000 1.275 3 E HN 0.366 nan 8.360 nan 0.000 0.451 4 L N 4.359 125.557 121.223 -0.040 0.000 2.433 4 L HA 0.278 4.620 4.340 0.002 0.000 0.275 4 L C -2.253 174.566 176.870 -0.084 0.000 1.128 4 L CA -1.146 53.598 54.840 -0.160 0.000 0.875 4 L CB 0.026 41.946 42.059 -0.233 0.000 1.171 4 L HN 0.315 nan 8.230 nan 0.000 0.463 5 P HA 0.173 nan 4.420 nan 0.000 0.272 5 P C -0.575 176.746 177.300 0.036 0.000 1.230 5 P CA -0.363 62.748 63.100 0.017 0.000 0.788 5 P CB 0.563 32.303 31.700 0.066 0.000 0.949 6 S N 0.778 116.464 115.700 -0.024 0.000 2.593 6 S HA 0.168 4.639 4.470 0.002 0.000 0.269 6 S C 0.342 174.781 174.600 -0.267 0.000 1.334 6 S CA -0.474 57.672 58.200 -0.091 0.000 1.015 6 S CB 0.047 63.181 63.200 -0.111 0.000 0.912 6 S HN 0.356 nan 8.310 nan 0.000 0.541 7 L N 3.119 124.018 121.223 -0.540 0.000 2.416 7 L HA 0.283 4.625 4.340 0.002 0.000 0.272 7 L C -1.624 174.818 176.870 -0.713 0.000 1.161 7 L CA -1.598 52.710 54.840 -0.887 0.000 0.845 7 L CB -0.011 41.406 42.059 -1.069 0.000 1.119 7 L HN 0.414 nan 8.230 nan 0.000 0.464 8 P HA -0.001 nan 4.420 nan 0.000 0.234 8 P C -1.632 175.326 177.300 -0.569 0.000 1.167 8 P CA 0.938 63.649 63.100 -0.648 0.000 0.763 8 P CB -0.032 31.360 31.700 -0.512 0.000 0.835 9 Y N -4.271 115.921 120.300 -0.180 0.000 2.689 9 Y HA 0.701 5.252 4.550 0.002 0.000 0.333 9 Y C -0.266 175.538 175.900 -0.159 0.000 1.208 9 Y CA -3.016 55.000 58.100 -0.140 0.000 1.055 9 Y CB -0.007 38.381 38.460 -0.120 0.000 1.304 9 Y HN -0.231 nan 8.280 nan 0.000 0.455 10 A N 1.007 123.888 122.820 0.102 0.000 2.547 10 A HA 0.302 4.624 4.320 0.002 0.000 0.233 10 A C 0.972 178.590 177.584 0.057 0.000 1.067 10 A CA 0.378 52.432 52.037 0.028 0.000 0.763 10 A CB -0.473 18.538 19.000 0.017 0.000 1.007 10 A HN 0.996 nan 8.150 nan 0.000 0.506 11 I N -0.714 119.849 120.570 -0.012 0.000 2.756 11 I HA -0.088 4.083 4.170 0.002 0.000 0.262 11 I C 0.880 177.007 176.117 0.015 0.000 1.225 11 I CA 1.693 62.986 61.300 -0.012 0.000 1.472 11 I CB -0.515 37.462 38.000 -0.037 0.000 1.094 11 I HN 0.541 nan 8.210 nan 0.000 0.454 12 D N 0.940 121.345 120.400 0.008 0.000 2.395 12 D HA 0.249 4.890 4.640 0.002 0.000 0.213 12 D C 1.796 178.085 176.300 -0.017 0.000 1.110 12 D CA 0.555 54.554 54.000 -0.001 0.000 0.835 12 D CB -0.048 40.747 40.800 -0.009 0.000 0.965 12 D HN 0.366 nan 8.370 nan 0.000 0.505 13 A N 0.604 123.414 122.820 -0.017 0.000 2.121 13 A HA 0.047 4.369 4.320 0.002 0.000 0.218 13 A C 1.947 179.442 177.584 -0.149 0.000 1.154 13 A CA 0.556 52.549 52.037 -0.074 0.000 0.679 13 A CB -0.493 18.472 19.000 -0.058 0.000 0.795 13 A HN 0.328 nan 8.150 nan 0.000 0.458 14 L N -0.221 120.922 121.223 -0.134 0.000 2.667 14 L HA 0.146 4.487 4.340 0.002 0.000 0.232 14 L C 0.005 176.875 176.870 0.000 0.000 1.138 14 L CA -0.381 54.401 54.840 -0.097 0.000 0.921 14 L CB -0.185 41.813 42.059 -0.102 0.000 1.180 14 L HN 0.203 nan 8.230 nan 0.000 0.487 15 E N 2.405 122.583 120.200 -0.037 0.000 2.398 15 E HA 0.037 4.388 4.350 0.002 0.000 0.263 15 E C -1.414 175.069 176.600 -0.194 0.000 1.046 15 E CA -0.996 55.359 56.400 -0.075 0.000 0.908 15 E CB 0.893 30.559 29.700 -0.057 0.000 0.963 15 E HN 0.041 nan 8.360 nan 0.000 0.431 16 P HA -0.000 nan 4.420 nan 0.000 0.255 16 P C 0.639 177.836 177.300 -0.172 0.000 1.248 16 P CA 0.542 63.493 63.100 -0.249 0.000 0.807 16 P CB 0.323 31.877 31.700 -0.243 0.000 1.150 17 H N 0.655 119.786 119.070 0.100 0.000 2.353 17 H HA 0.111 4.669 4.556 0.002 0.000 0.300 17 H C 1.062 176.565 175.328 0.291 0.000 1.090 17 H CA 0.939 57.101 56.048 0.190 0.000 1.327 17 H CB 0.090 29.908 29.762 0.093 0.000 1.383 17 H HN 0.222 nan 8.280 nan 0.000 0.508 18 I N 1.748 122.495 120.570 0.296 0.000 2.500 18 I HA 0.057 4.229 4.170 0.002 0.000 0.286 18 I C 0.092 176.313 176.117 0.173 0.000 1.063 18 I CA -0.592 60.890 61.300 0.304 0.000 1.062 18 I CB 1.912 40.132 38.000 0.365 0.000 1.223 18 I HN 0.066 nan 8.210 nan 0.000 0.435 19 S N 5.091 120.869 115.700 0.130 0.000 2.580 19 S HA 0.085 4.557 4.470 0.002 0.000 0.266 19 S C 1.182 175.842 174.600 0.101 0.000 1.354 19 S CA -0.244 58.002 58.200 0.077 0.000 1.008 19 S CB 1.376 64.600 63.200 0.040 0.000 0.898 19 S HN 0.816 nan 8.310 nan 0.000 0.555 20 K N 0.654 121.093 120.400 0.065 0.000 2.103 20 K HA -0.205 4.116 4.320 0.002 0.000 0.207 20 K C 2.116 178.773 176.600 0.096 0.000 1.048 20 K CA 1.847 58.170 56.287 0.060 0.000 0.930 20 K CB -0.282 32.237 32.500 0.032 0.000 0.716 20 K HN 0.847 nan 8.250 nan 0.000 0.444 21 E N -0.489 119.787 120.200 0.128 0.000 2.072 21 E HA -0.132 4.219 4.350 0.002 0.000 0.191 21 E C 1.581 178.383 176.600 0.336 0.000 0.985 21 E CA 1.502 58.034 56.400 0.220 0.000 0.801 21 E CB 0.095 29.928 29.700 0.220 0.000 0.750 21 E HN 0.304 nan 8.360 nan 0.000 0.452 22 T N 1.653 116.374 114.554 0.278 0.000 2.720 22 T HA -0.137 4.215 4.350 0.002 0.000 0.268 22 T C 1.817 176.773 174.700 0.427 0.000 1.037 22 T CA 0.888 63.199 62.100 0.350 0.000 1.144 22 T CB -0.117 68.943 68.868 0.321 0.000 0.864 22 T HN 0.165 nan 8.240 nan 0.000 0.444 23 L N 0.666 122.072 121.223 0.304 0.000 2.083 23 L HA -0.098 4.244 4.340 0.002 0.000 0.209 23 L C 2.652 179.609 176.870 0.145 0.000 1.083 23 L CA 1.603 56.556 54.840 0.188 0.000 0.752 23 L CB -0.628 41.467 42.059 0.059 0.000 0.899 23 L HN 0.429 nan 8.230 nan 0.000 0.433 24 E N -0.396 119.871 120.200 0.111 0.000 2.047 24 E HA -0.198 4.153 4.350 0.002 0.000 0.191 24 E C 2.115 178.669 176.600 -0.076 0.000 0.987 24 E CA 1.245 57.625 56.400 -0.034 0.000 0.799 24 E CB -0.110 29.501 29.700 -0.148 0.000 0.752 24 E HN 0.340 nan 8.360 nan 0.000 0.449 25 F N 0.076 120.107 119.950 0.135 0.000 2.128 25 F HA -0.086 4.443 4.527 0.002 0.000 0.295 25 F C 2.409 178.394 175.800 0.308 0.000 1.100 25 F CA 1.429 59.516 58.000 0.144 0.000 1.260 25 F CB -0.471 38.614 39.000 0.142 0.000 1.009 25 F HN 0.114 nan 8.300 nan 0.000 0.476 26 H N -1.671 117.685 119.070 0.476 0.000 2.293 26 H HA -0.215 4.342 4.556 0.002 0.000 0.300 26 H C 2.506 178.155 175.328 0.535 0.000 1.082 26 H CA 1.779 58.123 56.048 0.494 0.000 1.308 26 H CB -0.110 30.040 29.762 0.647 0.000 1.375 26 H HN 0.241 nan 8.280 nan 0.000 0.495 27 H N -0.489 118.805 119.070 0.373 0.000 2.329 27 H HA -0.029 4.528 4.556 0.002 0.000 0.306 27 H C 2.283 177.658 175.328 0.078 0.000 1.062 27 H CA 1.232 57.366 56.048 0.142 0.000 1.364 27 H CB -0.303 29.122 29.762 -0.562 0.000 1.409 27 H HN 0.473 nan 8.280 nan 0.000 0.519 28 G N 0.741 109.487 108.800 -0.090 0.000 2.443 28 G HA2 -0.147 3.814 3.960 0.002 0.000 0.219 28 G HA3 -0.147 3.814 3.960 0.002 0.000 0.219 28 G C 1.649 176.437 174.900 -0.188 0.000 1.131 28 G CA 0.371 45.352 45.100 -0.199 0.000 0.775 28 G HN 0.308 nan 8.290 nan 0.000 0.547 29 K N -0.957 119.378 120.400 -0.107 0.000 2.363 29 K HA 0.167 4.489 4.320 0.002 0.000 0.215 29 K C 2.020 178.519 176.600 -0.169 0.000 1.179 29 K CA -0.013 56.179 56.287 -0.159 0.000 0.856 29 K CB -0.535 31.856 32.500 -0.182 0.000 1.371 29 K HN 0.178 nan 8.250 nan 0.000 0.455 30 H N 0.894 119.908 119.070 -0.093 0.000 2.290 30 H HA -0.154 4.404 4.556 0.003 0.000 0.298 30 H C 2.195 177.360 175.328 -0.272 0.000 1.087 30 H CA 1.933 57.827 56.048 -0.257 0.000 1.291 30 H CB -0.236 29.333 29.762 -0.322 0.000 1.369 30 H HN 0.417 nan 8.280 nan 0.000 0.492 31 H N 0.262 119.311 119.070 -0.035 0.000 2.353 31 H HA -0.142 4.416 4.556 0.004 0.000 0.300 31 H C 2.432 177.741 175.328 -0.032 0.000 1.090 31 H CA 0.949 57.007 56.048 0.017 0.000 1.327 31 H CB 0.280 30.136 29.762 0.156 0.000 1.383 31 H HN 0.181 nan 8.280 nan 0.000 0.508 32 N N -0.219 118.445 118.700 -0.060 0.000 2.104 32 N HA -0.144 4.597 4.740 0.002 0.000 0.190 32 N C 1.791 177.251 175.510 -0.083 0.000 1.024 32 N CA 2.106 55.077 53.050 -0.132 0.000 0.853 32 N CB -0.435 37.945 38.487 -0.178 0.000 1.008 32 N HN 0.230 nan 8.380 nan 0.000 0.424 33 T N -0.423 114.041 114.554 -0.149 0.000 2.720 33 T HA -0.130 4.222 4.350 0.002 0.000 0.268 33 T C 1.283 175.905 174.700 -0.130 0.000 1.037 33 T CA 1.311 63.298 62.100 -0.188 0.000 1.144 33 T CB -0.472 68.204 68.868 -0.321 0.000 0.864 33 T HN 0.270 nan 8.240 nan 0.000 0.444 34 Y N 1.049 121.358 120.300 0.015 0.000 2.181 34 Y HA -0.098 4.453 4.550 0.003 0.000 0.288 34 Y C 2.559 178.483 175.900 0.039 0.000 1.146 34 Y CA -0.021 58.096 58.100 0.029 0.000 1.164 34 Y CB -1.134 37.351 38.460 0.041 0.000 0.982 34 Y HN 0.020 nan 8.280 nan 0.000 0.515 35 V N -0.100 119.932 119.914 0.196 0.000 2.287 35 V HA -0.285 3.837 4.120 0.002 0.000 0.248 35 V C 2.468 178.633 176.094 0.118 0.000 1.053 35 V CA 1.907 64.291 62.300 0.141 0.000 1.027 35 V CB -1.188 30.681 31.823 0.077 0.000 0.646 35 V HN 0.438 nan 8.190 nan 0.000 0.447 36 V N -1.455 118.496 119.914 0.063 0.000 2.427 36 V HA -0.202 3.919 4.120 0.002 0.000 0.248 36 V C 2.251 178.384 176.094 0.065 0.000 1.051 36 V CA 1.897 64.226 62.300 0.048 0.000 1.048 36 V CB -0.905 30.920 31.823 0.004 0.000 0.666 36 V HN 0.482 nan 8.190 nan 0.000 0.456 37 K N 0.291 120.732 120.400 0.069 0.000 2.057 37 K HA -0.048 4.274 4.320 0.002 0.000 0.207 37 K C 2.158 178.821 176.600 0.106 0.000 1.049 37 K CA 1.790 58.126 56.287 0.082 0.000 0.931 37 K CB -0.416 32.140 32.500 0.094 0.000 0.714 37 K HN 0.483 nan 8.250 nan 0.000 0.440 38 L N 1.575 122.874 121.223 0.126 0.000 2.109 38 L HA -0.072 4.269 4.340 0.002 0.000 0.207 38 L C 1.467 178.445 176.870 0.181 0.000 1.086 38 L CA 1.617 56.535 54.840 0.129 0.000 0.760 38 L CB -0.342 41.775 42.059 0.096 0.000 0.910 38 L HN 0.077 nan 8.230 nan 0.000 0.437 39 N N 0.081 118.893 118.700 0.186 0.000 2.381 39 N HA -0.069 4.673 4.740 0.002 0.000 0.182 39 N C 1.665 177.239 175.510 0.106 0.000 1.025 39 N CA 1.178 54.324 53.050 0.160 0.000 0.888 39 N CB -0.342 38.219 38.487 0.123 0.000 0.965 39 N HN 0.547 nan 8.380 nan 0.000 0.438 40 G N -0.664 108.193 108.800 0.096 0.000 2.603 40 G HA2 0.040 4.001 3.960 0.002 0.000 0.214 40 G HA3 0.040 4.001 3.960 0.002 0.000 0.214 40 G C 1.451 176.403 174.900 0.087 0.000 1.140 40 G CA -0.012 45.133 45.100 0.076 0.000 0.800 40 G HN 0.216 nan 8.290 nan 0.000 0.533 41 L N 0.679 121.967 121.223 0.107 0.000 2.463 41 L HA 0.252 4.594 4.340 0.002 0.000 0.219 41 L C 2.594 179.555 176.870 0.152 0.000 1.088 41 L CA 0.085 54.996 54.840 0.118 0.000 0.849 41 L CB -0.083 42.043 42.059 0.112 0.000 1.012 41 L HN 0.288 nan 8.230 nan 0.000 0.468 42 I N -1.986 118.686 120.570 0.170 0.000 2.252 42 I HA 0.002 4.174 4.170 0.002 0.000 0.245 42 I C -1.226 174.991 176.117 0.165 0.000 1.102 42 I CA -0.175 61.255 61.300 0.217 0.000 1.385 42 I CB -2.133 36.010 38.000 0.238 0.000 1.064 42 I HN 0.054 nan 8.210 nan 0.000 0.414 43 P HA 0.027 nan 4.420 nan 0.000 0.260 43 P C 0.874 178.216 177.300 0.069 0.000 1.172 43 P CA 1.854 64.997 63.100 0.073 0.000 0.760 43 P CB 0.358 32.090 31.700 0.054 0.000 0.773 44 G N 1.633 110.463 108.800 0.050 0.000 2.162 44 G HA2 -0.206 3.755 3.960 0.002 0.000 0.260 44 G HA3 -0.206 3.755 3.960 0.002 0.000 0.260 44 G C 0.257 175.177 174.900 0.033 0.000 0.976 44 G CA 0.440 45.562 45.100 0.036 0.000 0.655 44 G HN 0.869 nan 8.290 nan 0.000 0.533 45 T N -2.972 111.611 114.554 0.048 0.000 2.930 45 T HA 0.649 5.000 4.350 0.002 0.000 0.290 45 T C 1.015 175.665 174.700 -0.085 0.000 1.052 45 T CA 0.174 62.280 62.100 0.011 0.000 1.017 45 T CB 1.831 70.782 68.868 0.139 0.000 1.137 45 T HN 0.467 nan 8.240 nan 0.000 0.511 46 K N 0.402 120.624 120.400 -0.296 0.000 2.687 46 K HA -0.010 4.311 4.320 0.002 0.000 0.197 46 K C -0.349 175.972 176.600 -0.466 0.000 1.018 46 K CA 0.742 56.796 56.287 -0.390 0.000 1.035 46 K CB -0.662 31.563 32.500 -0.459 0.000 0.834 46 K HN 0.637 nan 8.250 nan 0.000 0.496 47 F N 0.415 120.402 119.950 0.062 0.000 2.712 47 F HA 0.165 4.693 4.527 0.002 0.000 0.297 47 F C 2.001 177.853 175.800 0.086 0.000 1.114 47 F CA -0.278 57.773 58.000 0.085 0.000 1.305 47 F CB -0.174 38.891 39.000 0.109 0.000 1.086 47 F HN 0.077 nan 8.300 nan 0.000 0.599 48 E N 1.356 121.674 120.200 0.195 0.000 2.245 48 E HA -0.297 4.055 4.350 0.002 0.000 0.217 48 E C 1.386 178.030 176.600 0.075 0.000 1.069 48 E CA 2.103 58.572 56.400 0.115 0.000 0.877 48 E CB -0.360 29.375 29.700 0.058 0.000 0.757 48 E HN 0.162 nan 8.360 nan 0.000 0.464 49 N N -0.354 118.393 118.700 0.078 0.000 2.236 49 N HA 0.038 4.780 4.740 0.002 0.000 0.196 49 N C -0.629 174.937 175.510 0.094 0.000 1.114 49 N CA 0.108 53.190 53.050 0.054 0.000 0.859 49 N CB 0.366 38.874 38.487 0.034 0.000 0.982 49 N HN 0.137 nan 8.380 nan 0.000 0.493 50 K N 0.842 121.344 120.400 0.169 0.000 2.168 50 K HA 0.183 4.505 4.320 0.002 0.000 0.258 50 K C 0.616 177.379 176.600 0.271 0.000 1.010 50 K CA -0.254 56.158 56.287 0.207 0.000 0.929 50 K CB 0.766 33.429 32.500 0.272 0.000 0.998 50 K HN 0.018 nan 8.250 nan 0.000 0.479 51 S N 0.974 116.815 115.700 0.235 0.000 2.603 51 S HA 0.009 4.480 4.470 0.002 0.000 0.268 51 S C 1.237 176.002 174.600 0.275 0.000 1.317 51 S CA -0.754 57.620 58.200 0.289 0.000 1.012 51 S CB 0.654 63.967 63.200 0.188 0.000 0.926 51 S HN 0.596 nan 8.310 nan 0.000 0.539 52 L N 1.572 122.943 121.223 0.247 0.000 1.997 52 L HA -0.170 4.171 4.340 0.002 0.000 0.216 52 L C 2.460 179.294 176.870 -0.061 0.000 1.074 52 L CA 2.100 56.856 54.840 -0.139 0.000 0.763 52 L CB -1.443 40.511 42.059 -0.175 0.000 0.890 52 L HN 0.923 nan 8.230 nan 0.000 0.434 53 E N -0.821 119.389 120.200 0.018 0.000 2.110 53 E HA -0.253 4.098 4.350 0.002 0.000 0.193 53 E C 2.061 178.624 176.600 -0.062 0.000 0.988 53 E CA 1.387 57.740 56.400 -0.080 0.000 0.804 53 E CB -0.108 29.569 29.700 -0.038 0.000 0.745 53 E HN 0.653 nan 8.360 nan 0.000 0.458 54 E N 0.548 120.764 120.200 0.026 0.000 2.072 54 E HA -0.169 4.182 4.350 0.002 0.000 0.191 54 E C 2.049 178.691 176.600 0.069 0.000 0.985 54 E CA 0.746 57.181 56.400 0.060 0.000 0.801 54 E CB -0.016 29.753 29.700 0.116 0.000 0.750 54 E HN 0.150 nan 8.360 nan 0.000 0.452 55 I N 0.307 120.906 120.570 0.049 0.000 2.127 55 I HA -0.258 3.914 4.170 0.002 0.000 0.241 55 I C 2.503 178.546 176.117 -0.123 0.000 1.075 55 I CA 0.992 62.254 61.300 -0.063 0.000 1.334 55 I CB -0.443 37.453 38.000 -0.174 0.000 1.040 55 I HN 0.092 nan 8.210 nan 0.000 0.405 56 V N -0.747 119.084 119.914 -0.139 0.000 2.720 56 V HA -0.254 3.868 4.120 0.002 0.000 0.256 56 V C 1.936 178.060 176.094 0.050 0.000 1.082 56 V CA 1.852 64.098 62.300 -0.089 0.000 1.101 56 V CB -0.623 31.035 31.823 -0.275 0.000 0.693 56 V HN 0.599 nan 8.190 nan 0.000 0.479 57 C N 1.315 120.600 119.300 -0.025 0.000 2.626 57 C HA 0.287 4.748 4.460 0.002 0.000 0.266 57 C C 2.327 177.332 174.990 0.024 0.000 1.317 57 C CA 0.762 59.765 59.018 -0.025 0.000 1.716 57 C CB -1.338 26.362 27.740 -0.067 0.000 1.819 57 C HN 0.876 nan 8.230 nan 0.000 0.578 58 S N -1.284 114.467 115.700 0.086 0.000 2.728 58 S HA 0.114 4.586 4.470 0.002 0.000 0.257 58 S C 0.455 175.196 174.600 0.235 0.000 1.060 58 S CA 0.035 58.334 58.200 0.164 0.000 1.126 58 S CB -0.262 63.096 63.200 0.264 0.000 1.099 58 S HN 0.490 nan 8.310 nan 0.000 0.617 59 S N 0.903 116.672 115.700 0.114 0.000 2.707 59 S HA 0.747 5.218 4.470 0.002 0.000 0.276 59 S C -0.883 173.786 174.600 0.114 0.000 1.179 59 S CA -0.301 57.928 58.200 0.048 0.000 0.992 59 S CB 1.130 64.158 63.200 -0.288 0.000 1.030 59 S HN 0.162 nan 8.310 nan 0.000 0.554 60 D N -1.719 118.759 120.400 0.130 0.000 2.566 60 D HA 0.662 5.304 4.640 0.002 0.000 0.254 60 D C 1.165 177.559 176.300 0.156 0.000 1.090 60 D CA 0.488 54.549 54.000 0.102 0.000 1.034 60 D CB 1.249 42.113 40.800 0.107 0.000 1.434 60 D HN 0.829 nan 8.370 nan 0.000 0.509 61 G N 0.391 109.266 108.800 0.125 0.000 2.668 61 G HA2 -0.379 3.582 3.960 0.002 0.000 0.429 61 G HA3 -0.379 3.582 3.960 0.002 0.000 0.429 61 G C 1.253 176.263 174.900 0.183 0.000 1.182 61 G CA 1.545 46.734 45.100 0.148 0.000 0.911 61 G HN 0.713 nan 8.290 nan 0.000 0.631 62 G N -0.972 107.912 108.800 0.141 0.000 2.491 62 G HA2 -0.058 3.903 3.960 0.002 0.000 0.218 62 G HA3 -0.058 3.903 3.960 0.002 0.000 0.218 62 G C 1.890 176.845 174.900 0.092 0.000 1.180 62 G CA 2.568 47.744 45.100 0.126 0.000 0.774 62 G HN 1.030 nan 8.290 nan 0.000 0.562 63 V N 0.369 120.319 119.914 0.060 0.000 2.343 63 V HA -0.140 3.981 4.120 0.002 0.000 0.247 63 V C 2.315 178.355 176.094 -0.091 0.000 1.051 63 V CA 1.915 64.187 62.300 -0.047 0.000 1.036 63 V CB -0.663 31.051 31.823 -0.181 0.000 0.654 63 V HN 0.385 nan 8.190 nan 0.000 0.451 64 F N 1.558 121.437 119.950 -0.118 0.000 2.051 64 F HA -0.184 4.346 4.527 0.005 0.000 0.296 64 F C 2.227 177.993 175.800 -0.057 0.000 1.122 64 F CA 2.205 60.138 58.000 -0.112 0.000 1.201 64 F CB -0.695 38.258 39.000 -0.077 0.000 0.978 64 F HN 0.174 nan 8.300 nan 0.000 0.472 65 N N 0.262 118.973 118.700 0.019 0.000 2.049 65 N HA -0.305 4.436 4.740 0.002 0.000 0.198 65 N C 1.535 176.928 175.510 -0.195 0.000 1.030 65 N CA 1.631 54.671 53.050 -0.016 0.000 0.870 65 N CB -0.358 38.236 38.487 0.178 0.000 1.045 65 N HN 0.365 nan 8.380 nan 0.000 0.434 66 N N 0.932 119.579 118.700 -0.088 0.000 2.058 66 N HA -0.122 4.619 4.740 0.002 0.000 0.191 66 N C 1.813 177.197 175.510 -0.211 0.000 1.037 66 N CA 1.301 54.315 53.050 -0.060 0.000 0.848 66 N CB -0.577 37.954 38.487 0.073 0.000 1.021 66 N HN 0.247 nan 8.380 nan 0.000 0.422 67 A N 1.220 123.873 122.820 -0.278 0.000 1.877 67 A HA -0.009 4.313 4.320 0.002 0.000 0.216 67 A C 2.414 179.791 177.584 -0.346 0.000 1.186 67 A CA 2.126 53.968 52.037 -0.325 0.000 0.620 67 A CB -0.872 17.912 19.000 -0.360 0.000 0.822 67 A HN 0.354 nan 8.150 nan 0.000 0.443 68 A N -1.346 121.130 122.820 -0.574 0.000 1.877 68 A HA -0.179 4.143 4.320 0.002 0.000 0.216 68 A C 2.125 179.501 177.584 -0.347 0.000 1.186 68 A CA 1.654 53.349 52.037 -0.569 0.000 0.620 68 A CB -0.499 17.814 19.000 -1.145 0.000 0.822 68 A HN 0.481 nan 8.150 nan 0.000 0.443 69 Q N -0.206 119.325 119.800 -0.450 0.000 2.124 69 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 69 Q C 2.113 177.975 176.000 -0.229 0.000 0.977 69 Q CA 1.442 56.953 55.803 -0.486 0.000 0.850 69 Q CB -0.449 27.438 28.738 -1.417 0.000 0.901 69 Q HN 0.810 nan 8.270 nan 0.000 0.429 70 I N -1.237 119.242 120.570 -0.153 0.000 2.252 70 I HA -0.248 3.923 4.170 0.002 0.000 0.245 70 I C 2.186 178.360 176.117 0.095 0.000 1.102 70 I CA 1.071 62.433 61.300 0.102 0.000 1.385 70 I CB -0.407 37.654 38.000 0.103 0.000 1.064 70 I HN 0.242 nan 8.210 nan 0.000 0.414 71 W N 2.650 123.868 121.300 -0.137 0.000 2.354 71 W HA -0.204 4.457 4.660 0.002 0.000 0.315 71 W C 2.452 178.914 176.519 -0.095 0.000 1.206 71 W CA 1.684 58.967 57.345 -0.103 0.000 1.290 71 W CB -0.261 29.086 29.460 -0.187 0.000 1.152 71 W HN 0.064 nan 8.180 nan 0.000 0.489 72 N N -0.504 118.203 118.700 0.011 0.000 2.061 72 N HA -0.243 4.498 4.740 0.002 0.000 0.193 72 N C 1.335 176.542 175.510 -0.504 0.000 1.030 72 N CA 2.246 55.088 53.050 -0.346 0.000 0.856 72 N CB -1.140 36.697 38.487 -1.083 0.000 1.023 72 N HN 0.357 nan 8.380 nan 0.000 0.424 73 H N -0.230 118.618 119.070 -0.370 0.000 2.357 73 H HA 0.039 4.596 4.556 0.002 0.000 0.301 73 H C 1.967 176.997 175.328 -0.497 0.000 1.082 73 H CA 1.801 57.528 56.048 -0.535 0.000 1.342 73 H CB -0.325 28.847 29.762 -0.984 0.000 1.389 73 H HN 0.160 nan 8.280 nan 0.000 0.511 74 T N 0.579 115.082 114.554 -0.086 0.000 2.684 74 T HA -0.200 4.151 4.350 0.002 0.000 0.267 74 T C 1.700 176.329 174.700 -0.118 0.000 1.036 74 T CA 1.357 63.523 62.100 0.109 0.000 1.148 74 T CB -0.523 68.390 68.868 0.075 0.000 0.863 74 T HN 0.171 nan 8.240 nan 0.000 0.436 75 F N 0.959 120.604 119.950 -0.508 0.000 2.095 75 F HA -0.138 4.390 4.527 0.002 0.000 0.298 75 F C 2.182 177.840 175.800 -0.237 0.000 1.104 75 F CA 0.846 58.603 58.000 -0.406 0.000 1.232 75 F CB -0.822 37.844 39.000 -0.556 0.000 0.987 75 F HN 0.209 nan 8.300 nan 0.000 0.475 76 Y N -0.789 119.307 120.300 -0.340 0.000 2.128 76 Y HA -0.285 4.268 4.550 0.005 0.000 0.284 76 Y C 2.160 177.841 175.900 -0.365 0.000 1.154 76 Y CA 1.861 59.720 58.100 -0.401 0.000 1.149 76 Y CB -1.204 36.974 38.460 -0.469 0.000 0.976 76 Y HN 0.161 nan 8.280 nan 0.000 0.505 77 W N 0.724 121.888 121.300 -0.227 0.000 2.342 77 W HA -0.253 4.411 4.660 0.006 0.000 0.297 77 W C 2.245 178.549 176.519 -0.358 0.000 1.213 77 W CA 0.772 57.946 57.345 -0.285 0.000 1.251 77 W CB -0.416 28.948 29.460 -0.160 0.000 1.136 77 W HN 0.065 nan 8.180 nan 0.000 0.526 78 N N -0.137 118.331 118.700 -0.387 0.000 2.331 78 N HA -0.092 4.649 4.740 0.002 0.000 0.180 78 N C 1.432 176.454 175.510 -0.815 0.000 1.019 78 N CA 1.241 53.798 53.050 -0.820 0.000 0.881 78 N CB -0.444 36.978 38.487 -1.774 0.000 0.972 78 N HN -0.003 nan 8.380 nan 0.000 0.435 79 S N 0.391 115.727 115.700 -0.607 0.000 2.603 79 S HA 0.118 4.589 4.470 0.002 0.000 0.229 79 S C 0.823 175.225 174.600 -0.329 0.000 0.972 79 S CA 0.353 58.368 58.200 -0.309 0.000 0.935 79 S CB 0.163 63.260 63.200 -0.172 0.000 0.769 79 S HN 0.193 nan 8.310 nan 0.000 0.536 80 L N 0.272 121.306 121.223 -0.316 0.000 2.323 80 L HA 0.737 5.078 4.340 0.002 0.000 0.265 80 L C -0.182 176.532 176.870 -0.261 0.000 1.012 80 L CA -0.557 54.082 54.840 -0.334 0.000 0.820 80 L CB 2.024 43.916 42.059 -0.278 0.000 1.334 80 L HN -0.008 nan 8.230 nan 0.000 0.427 81 S N 0.351 115.840 115.700 -0.352 0.000 2.558 81 S HA 0.436 4.908 4.470 0.002 0.000 0.277 81 S C -2.533 171.874 174.600 -0.323 0.000 1.143 81 S CA -0.801 57.209 58.200 -0.316 0.000 0.865 81 S CB 2.009 65.123 63.200 -0.144 0.000 1.102 81 S HN 0.398 nan 8.310 nan 0.000 0.454 82 P HA 0.112 nan 4.420 nan 0.000 0.230 82 P C 0.122 177.365 177.300 -0.095 0.000 1.158 82 P CA 0.671 63.659 63.100 -0.186 0.000 0.769 82 P CB -0.137 31.474 31.700 -0.149 0.000 0.807 83 N N -0.455 118.194 118.700 -0.085 0.000 2.282 83 N HA 0.134 4.875 4.740 0.002 0.000 0.240 83 N C 0.971 176.458 175.510 -0.038 0.000 1.182 83 N CA 0.090 53.117 53.050 -0.039 0.000 0.874 83 N CB 1.154 39.635 38.487 -0.010 0.000 1.126 83 N HN 0.122 nan 8.380 nan 0.000 0.516 84 G N -0.460 108.281 108.800 -0.099 0.000 2.849 84 G HA2 0.612 4.574 3.960 0.002 0.000 0.174 84 G HA3 0.612 4.574 3.960 0.002 0.000 0.174 84 G C 0.312 175.159 174.900 -0.089 0.000 1.370 84 G CA 0.099 45.126 45.100 -0.121 0.000 1.040 84 G HN 0.269 nan 8.290 nan 0.000 0.582 85 G N -2.527 106.177 108.800 -0.161 0.000 2.829 85 G HA2 0.486 4.448 3.960 0.002 0.000 0.628 85 G HA3 0.486 4.448 3.960 0.002 0.000 0.628 85 G C 0.839 175.866 174.900 0.212 0.000 1.412 85 G CA 0.443 45.523 45.100 -0.035 0.000 0.864 85 G HN 2.753 nan 8.290 nan 0.000 0.544 86 G N -0.882 108.072 108.800 0.257 0.000 2.693 86 G HA2 0.408 4.369 3.960 0.002 0.000 0.226 86 G HA3 0.408 4.369 3.960 0.002 0.000 0.226 86 G C 0.851 175.901 174.900 0.250 0.000 1.354 86 G CA 1.252 46.492 45.100 0.233 0.000 0.873 86 G HN 2.738 nan 8.290 nan 0.000 0.562 87 A N 1.345 124.119 122.820 -0.077 0.000 2.466 87 A HA 0.627 4.948 4.320 0.002 0.000 0.238 87 A C -1.064 175.950 177.584 -0.951 0.000 1.074 87 A CA 0.440 52.130 52.037 -0.578 0.000 0.774 87 A CB -0.248 18.511 19.000 -0.403 0.000 1.015 87 A HN 0.817 nan 8.150 nan 0.000 0.498 88 P HA 0.411 nan 4.420 nan 0.000 0.274 88 P C -0.127 176.571 177.300 -1.004 0.000 1.256 88 P CA -0.015 61.816 63.100 -2.114 0.000 0.795 88 P CB 0.835 31.418 31.700 -1.862 0.000 1.038 89 T N -4.156 109.981 114.554 -0.696 0.000 2.865 89 T HA 0.660 5.011 4.350 0.002 0.000 0.294 89 T C 0.481 175.038 174.700 -0.239 0.000 1.119 89 T CA -0.113 61.779 62.100 -0.347 0.000 1.007 89 T CB 1.066 69.817 68.868 -0.196 0.000 1.225 89 T HN 0.717 nan 8.240 nan 0.000 0.515 90 G N 0.866 109.571 108.800 -0.158 0.000 2.578 90 G HA2 0.005 3.966 3.960 0.002 0.000 0.313 90 G HA3 0.005 3.966 3.960 0.002 0.000 0.313 90 G C 1.304 176.115 174.900 -0.148 0.000 1.324 90 G CA 1.172 46.206 45.100 -0.110 0.000 0.955 90 G HN 1.879 nan 8.290 nan 0.000 0.541 91 A N -1.590 121.163 122.820 -0.112 0.000 1.915 91 A HA -0.045 4.277 4.320 0.002 0.000 0.220 91 A C 2.823 180.157 177.584 -0.416 0.000 1.198 91 A CA 3.907 55.842 52.037 -0.169 0.000 0.647 91 A CB -0.902 18.082 19.000 -0.028 0.000 0.825 91 A HN 1.514 nan 8.150 nan 0.000 0.456 92 V N -0.423 119.241 119.914 -0.417 0.000 2.343 92 V HA -0.252 3.869 4.120 0.002 0.000 0.247 92 V C 3.048 178.897 176.094 -0.409 0.000 1.051 92 V CA 2.023 64.027 62.300 -0.494 0.000 1.036 92 V CB -1.276 30.434 31.823 -0.189 0.000 0.654 92 V HN 0.680 nan 8.190 nan 0.000 0.451 93 A N -0.148 122.431 122.820 -0.401 0.000 1.883 93 A HA -0.265 4.057 4.320 0.002 0.000 0.217 93 A C 2.035 179.469 177.584 -0.249 0.000 1.186 93 A CA 2.096 53.894 52.037 -0.398 0.000 0.624 93 A CB -0.629 18.118 19.000 -0.422 0.000 0.822 93 A HN 0.548 nan 8.150 nan 0.000 0.444 94 D N -0.131 120.140 120.400 -0.215 0.000 2.178 94 D HA 0.001 4.642 4.640 0.002 0.000 0.202 94 D C 2.176 178.403 176.300 -0.121 0.000 0.974 94 D CA 1.298 55.217 54.000 -0.136 0.000 0.841 94 D CB -0.312 40.426 40.800 -0.103 0.000 0.953 94 D HN 0.438 nan 8.370 nan 0.000 0.478 95 A N 0.748 123.445 122.820 -0.206 0.000 1.969 95 A HA -0.100 4.221 4.320 0.002 0.000 0.218 95 A C 2.321 179.871 177.584 -0.057 0.000 1.169 95 A CA 0.615 52.559 52.037 -0.154 0.000 0.635 95 A CB -0.550 18.226 19.000 -0.374 0.000 0.810 95 A HN 0.159 nan 8.150 nan 0.000 0.445 96 I N -0.051 120.486 120.570 -0.055 0.000 2.252 96 I HA -0.245 3.927 4.170 0.002 0.000 0.245 96 I C 2.103 178.343 176.117 0.205 0.000 1.102 96 I CA 1.075 62.455 61.300 0.132 0.000 1.385 96 I CB -0.320 37.644 38.000 -0.061 0.000 1.064 96 I HN 0.292 nan 8.210 nan 0.000 0.414 97 N N 1.109 119.855 118.700 0.075 0.000 2.120 97 N HA -0.148 4.593 4.740 0.002 0.000 0.188 97 N C 1.870 177.412 175.510 0.054 0.000 1.024 97 N CA 1.592 54.690 53.050 0.081 0.000 0.852 97 N CB -0.436 38.065 38.487 0.023 0.000 1.003 97 N HN 0.349 nan 8.380 nan 0.000 0.424 98 A N 0.846 123.670 122.820 0.007 0.000 1.908 98 A HA -0.199 4.122 4.320 0.002 0.000 0.218 98 A C 2.231 179.770 177.584 -0.075 0.000 1.181 98 A CA 2.068 54.089 52.037 -0.025 0.000 0.627 98 A CB -0.373 18.611 19.000 -0.027 0.000 0.818 98 A HN 0.319 nan 8.150 nan 0.000 0.445 99 K N -1.974 118.341 120.400 -0.142 0.000 2.099 99 K HA -0.030 4.291 4.320 0.002 0.000 0.203 99 K C 1.572 177.917 176.600 -0.425 0.000 1.047 99 K CA 1.186 57.229 56.287 -0.406 0.000 0.963 99 K CB -0.237 31.751 32.500 -0.853 0.000 0.759 99 K HN 0.604 nan 8.250 nan 0.000 0.451 100 W N -0.316 121.022 121.300 0.064 0.000 3.013 100 W HA 0.327 4.986 4.660 -0.001 0.000 0.280 100 W C 0.988 177.545 176.519 0.064 0.000 1.249 100 W CA 0.767 58.167 57.345 0.091 0.000 1.577 100 W CB 0.601 30.161 29.460 0.168 0.000 1.057 100 W HN 0.510 nan 8.180 nan 0.000 0.613 101 G N 0.573 109.494 108.800 0.203 0.000 2.358 101 G HA2 -0.287 3.674 3.960 0.002 0.000 0.224 101 G HA3 -0.287 3.674 3.960 0.002 0.000 0.224 101 G C 0.265 175.247 174.900 0.136 0.000 1.073 101 G CA 0.469 45.647 45.100 0.130 0.000 0.635 101 G HN 0.329 nan 8.290 nan 0.000 0.509 102 S N -1.056 114.763 115.700 0.197 0.000 2.570 102 S HA 0.651 5.122 4.470 0.002 0.000 0.270 102 S C 0.298 175.041 174.600 0.239 0.000 1.149 102 S CA 0.282 58.583 58.200 0.169 0.000 0.837 102 S CB 1.546 64.807 63.200 0.102 0.000 1.124 102 S HN 1.286 nan 8.310 nan 0.000 0.465 103 F N 1.865 121.843 119.950 0.047 0.000 2.134 103 F HA 0.007 4.535 4.527 0.003 0.000 0.299 103 F C 1.495 177.297 175.800 0.003 0.000 1.097 103 F CA 1.973 60.004 58.000 0.052 0.000 1.264 103 F CB -0.719 38.262 39.000 -0.033 0.000 1.001 103 F HN 0.684 nan 8.300 nan 0.000 0.479 104 D N 0.562 120.826 120.400 -0.226 0.000 2.123 104 D HA -0.156 4.486 4.640 0.002 0.000 0.196 104 D C 2.432 178.543 176.300 -0.316 0.000 0.992 104 D CA 1.605 55.366 54.000 -0.399 0.000 0.833 104 D CB -0.708 39.968 40.800 -0.206 0.000 0.954 104 D HN 0.377 nan 8.370 nan 0.000 0.455 105 A N 0.417 123.173 122.820 -0.108 0.000 1.883 105 A HA -0.187 4.134 4.320 0.002 0.000 0.217 105 A C 2.099 179.588 177.584 -0.158 0.000 1.186 105 A CA 1.272 53.289 52.037 -0.032 0.000 0.624 105 A CB -1.027 18.069 19.000 0.160 0.000 0.822 105 A HN 0.283 nan 8.150 nan 0.000 0.444 106 F N 0.784 120.510 119.950 -0.374 0.000 2.046 106 F HA -0.185 4.343 4.527 0.001 0.000 0.297 106 F C 2.097 177.486 175.800 -0.685 0.000 1.123 106 F CA 2.283 59.747 58.000 -0.893 0.000 1.199 106 F CB -0.638 38.004 39.000 -0.596 0.000 0.972 106 F HN 0.178 nan 8.300 nan 0.000 0.474 107 K N 0.125 119.884 120.400 -1.068 0.000 2.020 107 K HA -0.263 4.059 4.320 0.002 0.000 0.212 107 K C 2.167 178.344 176.600 -0.704 0.000 1.050 107 K CA 2.280 57.827 56.287 -1.234 0.000 0.929 107 K CB -0.362 31.224 32.500 -1.523 0.000 0.714 107 K HN 0.425 nan 8.250 nan 0.000 0.443 108 E N -0.316 119.579 120.200 -0.509 0.000 2.077 108 E HA -0.199 4.153 4.350 0.002 0.000 0.193 108 E C 1.901 178.357 176.600 -0.241 0.000 0.989 108 E CA 0.999 57.216 56.400 -0.304 0.000 0.800 108 E CB -0.098 29.477 29.700 -0.209 0.000 0.746 108 E HN 0.389 nan 8.360 nan 0.000 0.452 109 A N 1.320 123.976 122.820 -0.275 0.000 1.859 109 A HA -0.238 4.083 4.320 0.002 0.000 0.217 109 A C 2.204 179.679 177.584 -0.182 0.000 1.198 109 A CA 1.492 53.422 52.037 -0.178 0.000 0.629 109 A CB -0.889 17.982 19.000 -0.216 0.000 0.830 109 A HN 0.310 nan 8.150 nan 0.000 0.446 110 L N -0.454 120.558 121.223 -0.352 0.000 2.017 110 L HA -0.237 4.105 4.340 0.002 0.000 0.208 110 L C 2.265 179.066 176.870 -0.114 0.000 1.073 110 L CA 1.943 56.648 54.840 -0.225 0.000 0.745 110 L CB -0.442 41.419 42.059 -0.330 0.000 0.894 110 L HN 0.371 nan 8.230 nan 0.000 0.432 111 N N 0.155 118.803 118.700 -0.087 0.000 2.069 111 N HA -0.272 4.470 4.740 0.002 0.000 0.191 111 N C 1.506 176.976 175.510 -0.067 0.000 1.031 111 N CA 1.928 54.949 53.050 -0.048 0.000 0.852 111 N CB -0.470 37.996 38.487 -0.035 0.000 1.018 111 N HN 0.504 nan 8.380 nan 0.000 0.423 112 D N 0.256 120.616 120.400 -0.066 0.000 2.144 112 D HA -0.108 4.534 4.640 0.002 0.000 0.199 112 D C 1.677 177.968 176.300 -0.014 0.000 0.984 112 D CA 1.024 55.002 54.000 -0.036 0.000 0.834 112 D CB 0.249 41.032 40.800 -0.028 0.000 0.955 112 D HN -0.037 nan 8.370 nan 0.000 0.465 113 K N 0.320 120.714 120.400 -0.009 0.000 2.025 113 K HA -0.033 4.289 4.320 0.002 0.000 0.207 113 K C 2.111 178.714 176.600 0.004 0.000 1.049 113 K CA 1.144 57.445 56.287 0.024 0.000 0.933 113 K CB -0.710 31.822 32.500 0.054 0.000 0.714 113 K HN 0.241 nan 8.250 nan 0.000 0.438 114 A N 1.322 124.113 122.820 -0.048 0.000 1.855 114 A HA -0.133 4.188 4.320 0.002 0.000 0.215 114 A C 2.380 179.926 177.584 -0.064 0.000 1.191 114 A CA 2.170 54.154 52.037 -0.088 0.000 0.613 114 A CB -0.969 17.918 19.000 -0.188 0.000 0.829 114 A HN 0.141 nan 8.150 nan 0.000 0.442 115 V N -1.581 118.295 119.914 -0.063 0.000 2.469 115 V HA -0.202 3.919 4.120 0.002 0.000 0.251 115 V C 1.240 177.332 176.094 -0.003 0.000 1.064 115 V CA 2.226 64.497 62.300 -0.048 0.000 1.066 115 V CB -0.959 30.837 31.823 -0.045 0.000 0.667 115 V HN 0.551 nan 8.190 nan 0.000 0.461 116 N N 0.819 119.528 118.700 0.016 0.000 2.235 116 N HA 0.090 4.832 4.740 0.002 0.000 0.209 116 N C 0.254 175.817 175.510 0.088 0.000 1.122 116 N CA 0.023 53.106 53.050 0.054 0.000 0.845 116 N CB -0.176 38.334 38.487 0.038 0.000 1.004 116 N HN 0.448 nan 8.380 nan 0.000 0.499 117 N N 1.424 120.163 118.700 0.066 0.000 2.421 117 N HA -0.008 4.733 4.740 0.002 0.000 0.260 117 N C -0.809 174.765 175.510 0.106 0.000 1.173 117 N CA -0.157 52.942 53.050 0.081 0.000 0.960 117 N CB -0.364 38.147 38.487 0.040 0.000 1.273 117 N HN 0.016 nan 8.380 nan 0.000 0.497 118 F N 3.124 123.057 119.950 -0.028 0.000 2.578 118 F HA 0.325 4.852 4.527 0.001 0.000 0.376 118 F C 1.452 177.201 175.800 -0.085 0.000 1.085 118 F CA 1.266 59.239 58.000 -0.046 0.000 1.260 118 F CB 0.049 39.029 39.000 -0.034 0.000 1.095 118 F HN 0.694 nan 8.300 nan 0.000 0.573 119 G N 3.413 111.840 108.800 -0.622 0.000 2.752 119 G HA2 -0.185 3.776 3.960 0.002 0.000 0.234 119 G HA3 -0.185 3.776 3.960 0.002 0.000 0.234 119 G C -0.647 173.983 174.900 -0.450 0.000 1.367 119 G CA -0.572 44.194 45.100 -0.556 0.000 0.879 119 G HN 1.134 nan 8.290 nan 0.000 0.563 120 S N 0.094 115.415 115.700 -0.632 0.000 2.525 120 S HA 0.571 5.042 4.470 0.002 0.000 0.285 120 S C 0.597 174.802 174.600 -0.658 0.000 1.283 120 S CA 0.732 58.313 58.200 -1.031 0.000 1.072 120 S CB 0.976 62.927 63.200 -2.081 0.000 0.867 120 S HN 2.227 nan 8.310 nan 0.000 0.492 121 S N 1.116 116.544 115.700 -0.454 0.000 2.683 121 S HA 0.742 5.213 4.470 0.002 0.000 0.269 121 S C -2.176 172.327 174.600 -0.163 0.000 1.165 121 S CA -1.236 56.926 58.200 -0.064 0.000 0.840 121 S CB 0.456 63.661 63.200 0.009 0.000 1.169 121 S HN 0.706 nan 8.310 nan 0.000 0.490 122 W N -0.022 121.330 121.300 0.086 0.000 3.032 122 W HA 0.691 5.348 4.660 -0.006 0.000 0.335 122 W C -0.745 175.675 176.519 -0.164 0.000 1.154 122 W CA -0.354 56.909 57.345 -0.136 0.000 1.204 122 W CB 2.309 31.665 29.460 -0.175 0.000 1.416 122 W HN 0.690 nan 8.180 nan 0.000 0.521 123 T N 1.753 116.219 114.554 -0.147 0.000 2.824 123 T HA 0.473 4.824 4.350 0.002 0.000 0.282 123 T C -1.442 173.159 174.700 -0.166 0.000 0.993 123 T CA -0.413 61.663 62.100 -0.041 0.000 0.967 123 T CB 0.646 69.466 68.868 -0.079 0.000 0.960 123 T HN 0.232 nan 8.240 nan 0.000 0.441 124 W N 2.579 123.994 121.300 0.191 0.000 2.761 124 W HA 0.688 5.346 4.660 -0.004 0.000 0.340 124 W C -0.755 175.935 176.519 0.284 0.000 1.072 124 W CA -1.015 56.478 57.345 0.246 0.000 1.215 124 W CB 0.975 30.583 29.460 0.247 0.000 1.420 124 W HN 0.363 nan 8.180 nan 0.000 0.519 125 L N 4.968 126.533 121.223 0.570 0.000 2.265 125 L HA 0.737 5.078 4.340 0.002 0.000 0.289 125 L C -0.407 176.787 176.870 0.539 0.000 1.033 125 L CA -0.803 54.371 54.840 0.557 0.000 0.814 125 L CB 0.303 42.695 42.059 0.556 0.000 1.203 125 L HN 0.321 nan 8.230 nan 0.000 0.423 126 V N 2.102 122.289 119.914 0.456 0.000 2.960 126 V HA 0.658 4.779 4.120 0.002 0.000 0.315 126 V C -0.584 175.688 176.094 0.298 0.000 1.087 126 V CA -1.063 61.440 62.300 0.339 0.000 0.982 126 V CB 1.715 33.667 31.823 0.215 0.000 1.039 126 V HN 0.804 nan 8.190 nan 0.000 0.437 127 K N 2.518 123.048 120.400 0.217 0.000 2.265 127 K HA 0.624 4.946 4.320 0.002 0.000 0.267 127 K C -0.743 175.893 176.600 0.060 0.000 0.994 127 K CA -0.683 55.700 56.287 0.161 0.000 0.860 127 K CB 1.190 33.729 32.500 0.066 0.000 1.099 127 K HN 0.815 nan 8.250 nan 0.000 0.448 128 L N 2.972 124.228 121.223 0.055 0.000 2.475 128 L HA 0.201 4.542 4.340 0.002 0.000 0.253 128 L C 1.681 178.535 176.870 -0.026 0.000 1.198 128 L CA -0.179 54.669 54.840 0.014 0.000 0.814 128 L CB 0.783 42.855 42.059 0.022 0.000 1.134 128 L HN 0.886 nan 8.230 nan 0.000 0.478 129 A N 0.945 123.747 122.820 -0.030 0.000 1.908 129 A HA -0.221 4.101 4.320 0.002 0.000 0.218 129 A C 1.598 179.157 177.584 -0.042 0.000 1.181 129 A CA 1.848 53.859 52.037 -0.042 0.000 0.627 129 A CB -0.702 18.276 19.000 -0.037 0.000 0.818 129 A HN 0.943 nan 8.150 nan 0.000 0.445 130 D N -1.881 118.501 120.400 -0.030 0.000 2.392 130 D HA 0.217 4.858 4.640 0.002 0.000 0.228 130 D C 1.212 177.494 176.300 -0.029 0.000 1.003 130 D CA 1.214 55.197 54.000 -0.028 0.000 0.917 130 D CB -0.671 40.116 40.800 -0.022 0.000 0.890 130 D HN 0.885 nan 8.370 nan 0.000 0.532 131 G N -0.265 108.509 108.800 -0.044 0.000 2.217 131 G HA2 -0.286 3.676 3.960 0.002 0.000 0.246 131 G HA3 -0.286 3.676 3.960 0.002 0.000 0.246 131 G C 0.440 175.356 174.900 0.027 0.000 0.990 131 G CA 0.460 45.524 45.100 -0.059 0.000 0.627 131 G HN 0.900 nan 8.290 nan 0.000 0.522 132 S N 0.125 115.848 115.700 0.038 0.000 2.632 132 S HA 0.774 5.246 4.470 0.002 0.000 0.267 132 S C 0.406 175.075 174.600 0.115 0.000 1.276 132 S CA -0.666 57.572 58.200 0.064 0.000 0.998 132 S CB 1.592 64.776 63.200 -0.025 0.000 0.953 132 S HN 0.668 nan 8.310 nan 0.000 0.547 133 L N 1.349 122.633 121.223 0.101 0.000 2.379 133 L HA 0.663 5.005 4.340 0.002 0.000 0.269 133 L C -0.170 176.769 176.870 0.114 0.000 1.084 133 L CA -0.460 54.500 54.840 0.199 0.000 0.802 133 L CB 1.300 43.538 42.059 0.299 0.000 1.175 133 L HN 0.780 nan 8.230 nan 0.000 0.448 134 D N 0.754 121.380 120.400 0.376 0.000 2.622 134 D HA 0.520 5.162 4.640 0.002 0.000 0.255 134 D C -1.374 175.284 176.300 0.596 0.000 1.246 134 D CA -0.359 53.903 54.000 0.438 0.000 0.795 134 D CB 1.927 42.865 40.800 0.230 0.000 1.369 134 D HN 0.213 nan 8.370 nan 0.000 0.425 135 I N 1.341 122.262 120.570 0.585 0.000 2.406 135 I HA 0.542 4.713 4.170 0.002 0.000 0.290 135 I C -0.346 175.986 176.117 0.357 0.000 0.999 135 I CA -1.007 60.580 61.300 0.478 0.000 1.124 135 I CB 1.748 40.000 38.000 0.420 0.000 1.289 135 I HN 0.234 nan 8.210 nan 0.000 0.441 136 V N 2.517 122.650 119.914 0.365 0.000 2.925 136 V HA 0.662 4.784 4.120 0.002 0.000 0.311 136 V C -1.012 175.326 176.094 0.407 0.000 1.104 136 V CA -0.638 61.845 62.300 0.306 0.000 0.954 136 V CB 2.067 34.019 31.823 0.215 0.000 1.022 136 V HN 0.620 nan 8.190 nan 0.000 0.427 137 N N 2.332 121.223 118.700 0.318 0.000 2.399 137 N HA 0.761 5.502 4.740 0.002 0.000 0.295 137 N C -0.171 175.553 175.510 0.357 0.000 1.048 137 N CA -0.152 53.109 53.050 0.352 0.000 0.886 137 N CB 2.010 40.627 38.487 0.218 0.000 1.185 137 N HN 1.107 nan 8.380 nan 0.000 0.487 138 T N -2.422 112.433 114.554 0.503 0.000 2.924 138 T HA 0.737 5.089 4.350 0.002 0.000 0.291 138 T C -0.009 174.940 174.700 0.416 0.000 1.045 138 T CA -0.886 61.467 62.100 0.422 0.000 1.015 138 T CB 1.304 70.459 68.868 0.478 0.000 1.103 138 T HN 0.351 nan 8.240 nan 0.000 0.496 139 S N 1.602 117.488 115.700 0.310 0.000 2.532 139 S HA 0.678 5.149 4.470 0.002 0.000 0.301 139 S C 0.292 175.071 174.600 0.298 0.000 1.083 139 S CA -0.546 57.796 58.200 0.236 0.000 1.025 139 S CB 1.019 64.292 63.200 0.122 0.000 1.056 139 S HN 0.926 nan 8.310 nan 0.000 0.494 140 N N 1.462 120.293 118.700 0.218 0.000 1.629 140 N HA -0.272 4.469 4.740 0.002 0.000 0.153 140 N C 0.926 176.924 175.510 0.812 0.000 0.652 140 N CA 2.518 55.785 53.050 0.362 0.000 1.156 140 N CB -1.745 36.890 38.487 0.247 0.000 1.324 140 N HN 1.228 nan 8.380 nan 0.000 0.449 141 A N 0.064 123.241 122.820 0.595 0.000 2.390 141 A HA 0.696 5.018 4.320 0.002 0.000 0.232 141 A C 0.689 178.476 177.584 0.337 0.000 1.233 141 A CA 0.961 53.263 52.037 0.441 0.000 0.907 141 A CB -0.246 18.857 19.000 0.171 0.000 0.967 141 A HN 0.928 nan 8.150 nan 0.000 0.512 142 A N 0.013 123.091 122.820 0.430 0.000 2.561 142 A HA 0.452 4.773 4.320 0.002 0.000 0.234 142 A C 0.470 178.136 177.584 0.137 0.000 1.055 142 A CA 1.233 53.465 52.037 0.325 0.000 0.756 142 A CB -0.129 18.990 19.000 0.199 0.000 0.986 142 A HN 0.558 nan 8.150 nan 0.000 0.505 143 T N 2.298 116.821 114.554 -0.053 0.000 2.933 143 T HA 0.607 4.958 4.350 0.002 0.000 0.305 143 T C -2.217 172.101 174.700 -0.637 0.000 1.092 143 T CA -1.334 60.481 62.100 -0.475 0.000 1.008 143 T CB 1.789 70.383 68.868 -0.457 0.000 1.102 143 T HN 0.380 nan 8.240 nan 0.000 0.469 144 P HA 0.000 nan 4.420 nan 0.000 0.228 144 P C 1.570 178.540 177.300 -0.549 0.000 1.151 144 P CA 0.242 62.950 63.100 -0.653 0.000 0.770 144 P CB 0.046 31.353 31.700 -0.655 0.000 0.786 145 L N 1.240 122.030 121.223 -0.722 0.000 2.261 145 L HA -0.101 4.241 4.340 0.002 0.000 0.216 145 L C 1.726 178.318 176.870 -0.464 0.000 1.114 145 L CA 2.296 56.703 54.840 -0.722 0.000 0.777 145 L CB -1.532 39.795 42.059 -1.220 0.000 0.910 145 L HN 0.039 nan 8.230 nan 0.000 0.440 146 T N -4.316 110.024 114.554 -0.357 0.000 3.188 146 T HA 0.164 4.515 4.350 0.002 0.000 0.250 146 T C -0.018 174.567 174.700 -0.193 0.000 1.077 146 T CA -0.281 61.680 62.100 -0.233 0.000 0.967 146 T CB -0.630 68.138 68.868 -0.167 0.000 1.006 146 T HN 0.210 nan 8.240 nan 0.000 0.552 147 D N 3.126 123.400 120.400 -0.209 0.000 2.349 147 D HA 0.275 4.916 4.640 0.002 0.000 0.232 147 D C -0.401 175.816 176.300 -0.138 0.000 1.071 147 D CA -0.550 53.356 54.000 -0.156 0.000 0.832 147 D CB 0.900 41.608 40.800 -0.153 0.000 1.086 147 D HN 0.355 nan 8.370 nan 0.000 0.504 148 D N 1.338 121.674 120.400 -0.107 0.000 2.399 148 D HA 0.289 4.930 4.640 0.002 0.000 0.241 148 D C 1.412 177.664 176.300 -0.080 0.000 1.133 148 D CA -0.152 53.794 54.000 -0.091 0.000 0.890 148 D CB 1.097 41.855 40.800 -0.071 0.000 1.201 148 D HN 0.629 nan 8.370 nan 0.000 0.432 149 G N 0.848 109.603 108.800 -0.075 0.000 2.212 149 G HA2 -0.277 3.685 3.960 0.002 0.000 0.266 149 G HA3 -0.277 3.685 3.960 0.002 0.000 0.266 149 G C 0.221 175.082 174.900 -0.066 0.000 0.978 149 G CA 0.262 45.323 45.100 -0.064 0.000 0.632 149 G HN 0.539 nan 8.290 nan 0.000 0.537 150 V N 2.090 121.955 119.914 -0.082 0.000 2.293 150 V HA 0.492 4.614 4.120 0.002 0.000 0.275 150 V C 0.461 176.502 176.094 -0.089 0.000 1.021 150 V CA -0.103 62.151 62.300 -0.076 0.000 0.815 150 V CB 1.285 33.053 31.823 -0.091 0.000 1.025 150 V HN 0.239 nan 8.190 nan 0.000 0.448 151 T N 8.226 122.751 114.554 -0.047 0.000 2.723 151 T HA 0.281 4.633 4.350 0.002 0.000 0.297 151 T C -2.448 172.288 174.700 0.059 0.000 0.925 151 T CA -0.952 61.134 62.100 -0.024 0.000 1.030 151 T CB 1.008 69.864 68.868 -0.020 0.000 0.905 151 T HN 0.381 nan 8.240 nan 0.000 0.502 152 P HA 0.192 nan 4.420 nan 0.000 0.271 152 P C 0.321 177.928 177.300 0.513 0.000 1.220 152 P CA -0.334 62.889 63.100 0.205 0.000 0.768 152 P CB 0.564 32.220 31.700 -0.074 0.000 0.848 153 I N 2.654 123.600 120.570 0.627 0.000 2.947 153 I HA 0.235 4.406 4.170 0.002 0.000 0.263 153 I C 0.959 177.348 176.117 0.454 0.000 1.130 153 I CA 0.896 62.507 61.300 0.517 0.000 1.448 153 I CB -0.638 37.624 38.000 0.437 0.000 1.222 153 I HN 0.288 nan 8.210 nan 0.000 0.453 154 L N -1.343 120.211 121.223 0.551 0.000 2.568 154 L HA 0.497 4.838 4.340 0.002 0.000 0.257 154 L C -0.492 176.623 176.870 0.408 0.000 1.024 154 L CA -0.196 54.824 54.840 0.301 0.000 0.854 154 L CB 2.581 44.793 42.059 0.255 0.000 1.460 154 L HN -0.148 nan 8.230 nan 0.000 0.409 155 T N 0.220 114.868 114.554 0.157 0.000 2.868 155 T HA 0.641 4.992 4.350 0.002 0.000 0.306 155 T C -2.131 172.524 174.700 -0.076 0.000 1.224 155 T CA -0.403 61.642 62.100 -0.092 0.000 1.012 155 T CB 2.117 70.706 68.868 -0.466 0.000 1.221 155 T HN 0.406 nan 8.240 nan 0.000 0.499 156 V N 3.286 123.020 119.914 -0.299 0.000 2.482 156 V HA 0.516 4.637 4.120 0.002 0.000 0.295 156 V C -0.899 174.970 176.094 -0.375 0.000 1.026 156 V CA -0.745 61.362 62.300 -0.323 0.000 0.856 156 V CB 1.640 32.885 31.823 -0.963 0.000 1.001 156 V HN 0.988 nan 8.190 nan 0.000 0.424 157 D N 5.292 125.260 120.400 -0.720 0.000 2.390 157 D HA 0.182 4.824 4.640 0.002 0.000 0.249 157 D C 0.294 176.296 176.300 -0.495 0.000 1.144 157 D CA -0.020 53.257 54.000 -1.205 0.000 0.880 157 D CB 1.608 41.397 40.800 -1.686 0.000 1.182 157 D HN 0.409 nan 8.370 nan 0.000 0.451 158 L N 3.835 124.763 121.223 -0.490 0.000 2.808 158 L HA 0.263 4.604 4.340 0.002 0.000 0.246 158 L C -0.305 176.464 176.870 -0.168 0.000 1.153 158 L CA -0.466 54.280 54.840 -0.156 0.000 0.956 158 L CB -0.943 41.033 42.059 -0.138 0.000 1.270 158 L HN 0.455 nan 8.230 nan 0.000 0.528 159 W N 1.120 122.001 121.300 -0.698 0.000 2.158 159 W HA 0.083 4.751 4.660 0.013 0.000 0.339 159 W C 1.770 177.762 176.519 -0.878 0.000 1.294 159 W CA -0.005 56.871 57.345 -0.782 0.000 1.231 159 W CB 0.500 29.289 29.460 -1.118 0.000 1.143 159 W HN 0.156 nan 8.180 nan 0.000 0.571 160 E N 0.485 120.330 120.200 -0.592 0.000 2.204 160 E HA -0.274 4.077 4.350 0.002 0.000 0.195 160 E C 1.924 178.015 176.600 -0.848 0.000 0.990 160 E CA 1.556 57.418 56.400 -0.897 0.000 0.821 160 E CB -0.258 29.061 29.700 -0.636 0.000 0.750 160 E HN 0.650 nan 8.360 nan 0.000 0.477 161 H N -0.460 118.314 119.070 -0.495 0.000 2.489 161 H HA 0.095 4.653 4.556 0.004 0.000 0.293 161 H C 1.931 176.923 175.328 -0.559 0.000 1.066 161 H CA 0.752 56.503 56.048 -0.495 0.000 1.305 161 H CB -0.086 29.275 29.762 -0.669 0.000 1.386 161 H HN 0.124 nan 8.280 nan 0.000 0.551 162 A N 1.184 123.721 122.820 -0.471 0.000 2.067 162 A HA -0.133 4.188 4.320 0.002 0.000 0.219 162 A C 1.587 179.083 177.584 -0.147 0.000 1.158 162 A CA 1.316 53.212 52.037 -0.235 0.000 0.661 162 A CB -0.639 18.231 19.000 -0.217 0.000 0.801 162 A HN 0.792 nan 8.150 nan 0.000 0.452 163 Y N -7.515 112.609 120.300 -0.294 0.000 2.563 163 Y HA 0.363 4.913 4.550 -0.000 0.000 0.273 163 Y C 1.457 177.368 175.900 0.019 0.000 1.034 163 Y CA -0.654 57.341 58.100 -0.175 0.000 1.217 163 Y CB -0.306 37.777 38.460 -0.629 0.000 1.380 163 Y HN -0.008 nan 8.280 nan 0.000 0.568 164 Y N 1.827 121.871 120.300 -0.427 0.000 2.114 164 Y HA -0.234 4.317 4.550 0.003 0.000 0.282 164 Y C 2.186 178.036 175.900 -0.083 0.000 1.165 164 Y CA 2.414 60.384 58.100 -0.217 0.000 1.148 164 Y CB -0.324 37.956 38.460 -0.300 0.000 0.972 164 Y HN 0.216 nan 8.280 nan 0.000 0.504 165 I N -0.296 120.261 120.570 -0.022 0.000 2.163 165 I HA -0.351 3.820 4.170 0.002 0.000 0.243 165 I C 1.721 177.755 176.117 -0.138 0.000 1.085 165 I CA 1.846 63.107 61.300 -0.066 0.000 1.347 165 I CB -0.359 37.624 38.000 -0.028 0.000 1.044 165 I HN 0.205 nan 8.210 nan 0.000 0.408 166 D N -0.718 119.581 120.400 -0.168 0.000 2.240 166 D HA -0.075 4.566 4.640 0.002 0.000 0.206 166 D C 1.267 177.149 176.300 -0.698 0.000 0.963 166 D CA 1.380 55.104 54.000 -0.460 0.000 0.863 166 D CB 0.156 40.587 40.800 -0.616 0.000 0.973 166 D HN 0.413 nan 8.370 nan 0.000 0.501 167 Y N -0.499 119.811 120.300 0.016 0.000 2.610 167 Y HA 0.229 4.781 4.550 0.003 0.000 0.254 167 Y C 1.018 176.848 175.900 -0.117 0.000 1.110 167 Y CA -0.528 57.577 58.100 0.009 0.000 1.238 167 Y CB 0.676 39.203 38.460 0.111 0.000 1.322 167 Y HN -0.333 nan 8.280 nan 0.000 0.547 168 R N 0.924 121.249 120.500 -0.291 0.000 3.923 168 R HA -0.277 4.064 4.340 0.002 0.000 0.400 168 R C 0.862 176.934 176.300 -0.380 0.000 0.241 168 R CA 1.661 57.224 56.100 -0.895 0.000 1.284 168 R CB -1.761 28.251 30.300 -0.480 0.000 1.006 168 R HN 0.559 nan 8.270 nan 0.000 0.559 169 N N 1.887 120.544 118.700 -0.071 0.000 2.370 169 N HA 0.016 4.757 4.740 0.002 0.000 0.198 169 N C 0.275 175.864 175.510 0.130 0.000 1.156 169 N CA 0.483 53.663 53.050 0.217 0.000 0.839 169 N CB 0.339 38.939 38.487 0.188 0.000 0.989 169 N HN 0.209 nan 8.380 nan 0.000 0.468 170 V N 1.426 121.386 119.914 0.077 0.000 2.257 170 V HA 0.284 4.405 4.120 0.002 0.000 0.269 170 V C 1.144 177.149 176.094 -0.147 0.000 1.040 170 V CA -0.737 61.559 62.300 -0.006 0.000 0.813 170 V CB 0.526 32.364 31.823 0.025 0.000 1.065 170 V HN 0.084 nan 8.190 nan 0.000 0.457 171 R N 4.533 124.876 120.500 -0.262 0.000 2.081 171 R HA -0.025 4.317 4.340 0.002 0.000 0.235 171 R C -0.706 175.447 176.300 -0.244 0.000 1.131 171 R CA 1.922 57.776 56.100 -0.410 0.000 0.960 171 R CB -0.987 29.116 30.300 -0.328 0.000 0.856 171 R HN 0.617 nan 8.270 nan 0.000 0.436 172 P HA -0.129 nan 4.420 nan 0.000 0.218 172 P C 0.354 177.560 177.300 -0.158 0.000 1.148 172 P CA 1.281 64.304 63.100 -0.128 0.000 0.822 172 P CB 0.001 31.656 31.700 -0.075 0.000 0.784 173 D N -1.778 118.509 120.400 -0.189 0.000 2.117 173 D HA -0.180 4.462 4.640 0.002 0.000 0.198 173 D C 1.851 177.773 176.300 -0.630 0.000 0.982 173 D CA 1.045 54.890 54.000 -0.259 0.000 0.828 173 D CB -1.099 39.649 40.800 -0.086 0.000 0.967 173 D HN 0.151 nan 8.370 nan 0.000 0.464 174 Y N 1.696 121.402 120.300 -0.990 0.000 2.114 174 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 174 Y C 2.088 177.733 175.900 -0.426 0.000 1.165 174 Y CA 1.275 58.798 58.100 -0.961 0.000 1.148 174 Y CB -0.706 37.346 38.460 -0.681 0.000 0.972 174 Y HN -0.065 nan 8.280 nan 0.000 0.504 175 L N -0.025 120.898 121.223 -0.499 0.000 2.191 175 L HA -0.211 4.131 4.340 0.002 0.000 0.212 175 L C 2.594 179.385 176.870 -0.132 0.000 1.103 175 L CA 1.405 55.997 54.840 -0.415 0.000 0.769 175 L CB -0.473 41.450 42.059 -0.226 0.000 0.908 175 L HN 0.153 nan 8.230 nan 0.000 0.438 176 K N -0.146 120.198 120.400 -0.093 0.000 2.057 176 K HA -0.119 4.202 4.320 0.002 0.000 0.206 176 K C 2.111 178.702 176.600 -0.016 0.000 1.050 176 K CA 1.293 57.602 56.287 0.037 0.000 0.935 176 K CB -0.352 32.157 32.500 0.014 0.000 0.715 176 K HN 0.393 nan 8.250 nan 0.000 0.439 177 G N 0.775 109.530 108.800 -0.076 0.000 2.418 177 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 177 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 177 G C 1.339 176.129 174.900 -0.183 0.000 1.158 177 G CA 0.485 45.579 45.100 -0.010 0.000 0.771 177 G HN 0.296 nan 8.290 nan 0.000 0.545 178 F N 0.488 120.181 119.950 -0.429 0.000 2.095 178 F HA -0.096 4.435 4.527 0.007 0.000 0.298 178 F C 2.321 177.802 175.800 -0.532 0.000 1.104 178 F CA 1.566 59.231 58.000 -0.559 0.000 1.232 178 F CB -0.323 38.168 39.000 -0.848 0.000 0.987 178 F HN 0.226 nan 8.300 nan 0.000 0.475 179 W N 0.145 121.299 121.300 -0.243 0.000 2.421 179 W HA -0.109 4.552 4.660 0.001 0.000 0.270 179 W C 2.535 178.872 176.519 -0.304 0.000 1.233 179 W CA 0.979 58.175 57.345 -0.248 0.000 1.226 179 W CB -0.621 28.824 29.460 -0.026 0.000 1.121 179 W HN -0.082 nan 8.180 nan 0.000 0.579 180 S N -0.038 115.514 115.700 -0.247 0.000 2.496 180 S HA 0.076 4.547 4.470 0.002 0.000 0.224 180 S C 1.505 175.848 174.600 -0.429 0.000 0.996 180 S CA 0.560 58.522 58.200 -0.396 0.000 0.927 180 S CB -0.014 62.581 63.200 -1.008 0.000 0.774 180 S HN 0.209 nan 8.310 nan 0.000 0.524 181 L N 1.249 122.167 121.223 -0.508 0.000 2.701 181 L HA 0.238 4.579 4.340 0.002 0.000 0.238 181 L C -0.039 176.453 176.870 -0.630 0.000 1.106 181 L CA -0.146 54.406 54.840 -0.478 0.000 0.898 181 L CB 0.081 41.893 42.059 -0.412 0.000 1.188 181 L HN 0.060 nan 8.230 nan 0.000 0.508 182 V N 0.832 120.203 119.914 -0.905 0.000 2.726 182 V HA -0.161 3.961 4.120 0.002 0.000 0.304 182 V C 0.539 176.115 176.094 -0.864 0.000 1.115 182 V CA 0.174 61.797 62.300 -1.128 0.000 1.264 182 V CB -0.370 30.628 31.823 -1.375 0.000 0.867 182 V HN 0.338 nan 8.190 nan 0.000 0.498 183 N N 3.954 122.267 118.700 -0.645 0.000 2.767 183 N HA 0.215 4.956 4.740 0.002 0.000 0.238 183 N C 0.446 175.848 175.510 -0.181 0.000 1.083 183 N CA -0.482 52.375 53.050 -0.321 0.000 0.964 183 N CB 0.125 38.515 38.487 -0.161 0.000 1.252 183 N HN 0.800 nan 8.380 nan 0.000 0.512 184 W N 1.344 122.655 121.300 0.019 0.000 2.374 184 W HA -0.067 4.594 4.660 0.002 0.000 0.288 184 W C 1.768 178.316 176.519 0.048 0.000 1.218 184 W CA -0.078 57.284 57.345 0.028 0.000 1.245 184 W CB 0.350 29.799 29.460 -0.018 0.000 1.126 184 W HN 0.416 nan 8.180 nan 0.000 0.545 185 E N -0.198 120.155 120.200 0.255 0.000 2.110 185 E HA -0.212 4.139 4.350 0.002 0.000 0.193 185 E C 1.788 178.519 176.600 0.218 0.000 0.988 185 E CA 1.129 57.647 56.400 0.196 0.000 0.804 185 E CB -0.926 28.864 29.700 0.149 0.000 0.745 185 E HN 0.356 nan 8.360 nan 0.000 0.458 186 F N 1.491 121.475 119.950 0.056 0.000 2.163 186 F HA 0.028 4.556 4.527 0.001 0.000 0.297 186 F C 2.239 178.097 175.800 0.098 0.000 1.094 186 F CA 1.007 59.030 58.000 0.038 0.000 1.290 186 F CB -0.391 38.570 39.000 -0.065 0.000 1.017 186 F HN -0.032 nan 8.300 nan 0.000 0.483 187 A N 0.566 123.461 122.820 0.126 0.000 1.883 187 A HA -0.234 4.087 4.320 0.002 0.000 0.217 187 A C 2.155 179.832 177.584 0.154 0.000 1.186 187 A CA 1.995 54.114 52.037 0.137 0.000 0.624 187 A CB -1.019 18.187 19.000 0.343 0.000 0.822 187 A HN 0.475 nan 8.150 nan 0.000 0.444 188 N N 0.140 118.943 118.700 0.172 0.000 2.188 188 N HA -0.081 4.660 4.740 0.002 0.000 0.184 188 N C 1.887 177.489 175.510 0.152 0.000 1.018 188 N CA 1.417 54.560 53.050 0.155 0.000 0.858 188 N CB -0.474 38.084 38.487 0.120 0.000 0.989 188 N HN 0.474 nan 8.380 nan 0.000 0.426 189 A N 1.573 124.448 122.820 0.092 0.000 1.873 189 A HA -0.111 4.210 4.320 0.002 0.000 0.215 189 A C 1.923 179.531 177.584 0.041 0.000 1.186 189 A CA 1.287 53.363 52.037 0.066 0.000 0.616 189 A CB -0.428 18.609 19.000 0.063 0.000 0.823 189 A HN 0.260 nan 8.150 nan 0.000 0.442 190 N N -1.146 117.528 118.700 -0.043 0.000 2.309 190 N HA -0.100 4.641 4.740 0.002 0.000 0.182 190 N C 1.303 176.886 175.510 0.121 0.000 1.018 190 N CA 1.211 54.264 53.050 0.005 0.000 0.876 190 N CB -0.536 37.926 38.487 -0.041 0.000 0.972 190 N HN 0.581 nan 8.380 nan 0.000 0.434 191 F N 1.185 121.153 119.950 0.030 0.000 2.234 191 F HA 0.228 4.756 4.527 0.001 0.000 0.296 191 F C 1.322 177.145 175.800 0.038 0.000 1.089 191 F CA 0.080 58.111 58.000 0.052 0.000 1.343 191 F CB -0.071 38.969 39.000 0.067 0.000 1.040 191 F HN -0.085 nan 8.300 nan 0.000 0.498 192 A N 0.000 122.948 122.820 0.213 0.000 2.254 192 A HA 0.000 4.321 4.320 0.002 0.000 0.244 192 A CA 0.000 52.107 52.037 0.117 0.000 0.836 192 A CB 0.000 19.084 19.000 0.140 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486