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 3h1i_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 E N 0.182 120.392 120.200 0.017 0.000 2.472 2 E HA 0.302 4.652 4.350 -0.000 0.000 0.196 2 E C 0.659 177.256 176.600 -0.005 0.000 1.033 2 E CA -0.160 56.243 56.400 0.005 0.000 0.886 2 E CB 0.029 29.732 29.700 0.005 0.000 0.944 2 E HN 0.465 nan 8.360 nan 0.000 0.492 3 L N 0.128 121.350 121.223 -0.000 0.000 2.331 3 L HA 0.638 4.978 4.340 -0.000 0.000 0.268 3 L C -0.340 176.518 176.870 -0.021 0.000 1.015 3 L CA -1.005 53.825 54.840 -0.016 0.000 0.807 3 L CB 1.275 43.331 42.059 -0.005 0.000 1.293 3 L HN -0.112 nan 8.230 nan 0.000 0.451 4 E N 0.684 120.851 120.200 -0.055 0.000 2.388 4 E HA 0.445 4.795 4.350 -0.000 0.000 0.281 4 E C -1.886 174.662 176.600 -0.087 0.000 1.046 4 E CA -0.998 55.375 56.400 -0.045 0.000 0.825 4 E CB 2.233 31.911 29.700 -0.037 0.000 1.243 4 E HN 0.444 nan 8.360 nan 0.000 0.438 5 L N 2.097 123.342 121.223 0.037 0.000 2.275 5 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 5 L C -1.050 175.986 176.870 0.277 0.000 1.046 5 L CA -0.153 54.757 54.840 0.117 0.000 0.805 5 L CB 0.566 42.730 42.059 0.175 0.000 1.193 5 L HN 0.630 nan 8.230 nan 0.000 0.426 6 H N 5.963 125.151 119.070 0.197 0.000 2.620 6 H HA 0.316 4.872 4.556 -0.000 0.000 0.313 6 H C -1.914 173.518 175.328 0.173 0.000 1.075 6 H CA -1.870 54.271 56.048 0.155 0.000 1.397 6 H CB 0.660 30.476 29.762 0.090 0.000 1.446 6 H HN 0.592 nan 8.280 nan 0.000 0.493 7 P HA -0.012 nan 4.420 nan 0.000 0.267 7 P C -2.316 175.079 177.300 0.158 0.000 1.200 7 P CA -0.980 62.129 63.100 0.016 0.000 0.772 7 P CB 0.641 32.304 31.700 -0.063 0.000 0.855 8 P HA 0.229 nan 4.420 nan 0.000 0.288 8 P C -0.941 176.483 177.300 0.206 0.000 1.291 8 P CA -0.338 62.846 63.100 0.140 0.000 0.766 8 P CB 0.423 32.136 31.700 0.021 0.000 1.242 9 A N -0.035 122.830 122.820 0.074 0.000 2.466 9 A HA 0.546 4.866 4.320 -0.000 0.000 0.291 9 A C -0.675 176.940 177.584 0.050 0.000 1.234 9 A CA -0.580 51.566 52.037 0.181 0.000 0.752 9 A CB -0.360 18.709 19.000 0.114 0.000 1.153 9 A HN 0.227 nan 8.150 nan 0.000 0.458 10 F N 2.740 122.552 119.950 -0.231 0.000 2.418 10 F HA 0.407 4.934 4.527 -0.000 0.000 0.341 10 F C -1.482 174.023 175.800 -0.492 0.000 1.120 10 F CA -2.108 55.577 58.000 -0.526 0.000 1.232 10 F CB 0.436 38.796 39.000 -1.067 0.000 1.175 10 F HN 0.371 nan 8.300 nan 0.000 0.569 11 P HA 0.040 nan 4.420 nan 0.000 0.225 11 P C -1.052 176.161 177.300 -0.145 0.000 1.813 11 P CA -0.355 62.669 63.100 -0.126 0.000 1.013 11 P CB -0.480 31.157 31.700 -0.105 0.000 1.961 12 W N 1.342 122.566 121.300 -0.127 0.000 2.274 12 W HA -0.058 4.602 4.660 -0.000 0.000 0.345 12 W C 1.936 178.310 176.519 -0.240 0.000 1.265 12 W CA 0.312 57.502 57.345 -0.259 0.000 1.293 12 W CB -0.488 28.617 29.460 -0.593 0.000 1.175 12 W HN 0.264 nan 8.180 nan 0.000 0.577 13 S N 0.407 116.169 115.700 0.104 0.000 2.402 13 S HA -0.308 4.162 4.470 -0.000 0.000 0.233 13 S C 1.343 176.022 174.600 0.132 0.000 1.030 13 S CA 1.736 60.004 58.200 0.115 0.000 1.003 13 S CB -0.717 62.584 63.200 0.169 0.000 0.813 13 S HN 0.753 nan 8.310 nan 0.000 0.477 14 H N -0.342 118.848 119.070 0.200 0.000 2.586 14 H HA 0.406 4.962 4.556 -0.000 0.000 0.273 14 H C 1.865 177.322 175.328 0.216 0.000 0.997 14 H CA 0.379 56.540 56.048 0.188 0.000 1.177 14 H CB -0.692 29.128 29.762 0.096 0.000 1.471 14 H HN 0.411 nan 8.280 nan 0.000 0.538 15 G N 1.392 110.125 108.800 -0.111 0.000 2.475 15 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 15 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 15 G C 1.030 175.980 174.900 0.083 0.000 1.125 15 G CA 0.523 45.635 45.100 0.019 0.000 0.755 15 G HN 0.575 nan 8.290 nan 0.000 0.565 16 G N 0.411 109.260 108.800 0.081 0.000 2.483 16 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 16 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 16 G C -0.542 174.396 174.900 0.062 0.000 1.248 16 G CA -0.336 44.803 45.100 0.065 0.000 0.838 16 G HN 0.060 nan 8.290 nan 0.000 0.566 17 P HA -0.117 nan 4.420 nan 0.000 0.220 17 P C 1.063 178.370 177.300 0.012 0.000 1.144 17 P CA 1.124 64.231 63.100 0.012 0.000 0.800 17 P CB 0.276 31.979 31.700 0.006 0.000 0.772 18 L N -1.610 119.632 121.223 0.032 0.000 2.906 18 L HA 0.203 4.543 4.340 -0.000 0.000 0.255 18 L C 0.489 177.399 176.870 0.068 0.000 1.166 18 L CA -0.056 54.806 54.840 0.036 0.000 0.977 18 L CB 0.276 42.351 42.059 0.026 0.000 1.313 18 L HN -0.241 nan 8.230 nan 0.000 0.549 19 S N 1.495 117.254 115.700 0.099 0.000 2.448 19 S HA 0.547 5.017 4.470 -0.000 0.000 0.279 19 S C 0.573 175.328 174.600 0.258 0.000 1.195 19 S CA -0.481 57.809 58.200 0.150 0.000 1.051 19 S CB 1.208 64.495 63.200 0.145 0.000 0.948 19 S HN 0.293 nan 8.310 nan 0.000 0.493 20 A N 3.876 126.835 122.820 0.233 0.000 2.267 20 A HA 0.585 4.905 4.320 -0.000 0.000 0.271 20 A C 0.124 177.886 177.584 0.297 0.000 1.131 20 A CA -0.542 51.676 52.037 0.302 0.000 0.818 20 A CB 0.157 19.275 19.000 0.196 0.000 1.118 20 A HN 0.798 nan 8.150 nan 0.000 0.501 21 L N 0.254 121.605 121.223 0.214 0.000 2.371 21 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 21 L C -0.056 176.946 176.870 0.220 0.000 1.124 21 L CA -0.333 54.557 54.840 0.083 0.000 0.816 21 L CB 0.897 42.855 42.059 -0.167 0.000 1.129 21 L HN 0.785 nan 8.230 nan 0.000 0.448 22 D N 1.761 122.267 120.400 0.176 0.000 2.498 22 D HA -0.012 4.628 4.640 -0.000 0.000 0.229 22 D C 1.421 177.802 176.300 0.134 0.000 1.188 22 D CA 0.246 54.336 54.000 0.150 0.000 1.028 22 D CB 0.158 41.035 40.800 0.128 0.000 1.087 22 D HN 0.404 nan 8.370 nan 0.000 0.510 23 H N 1.075 120.121 119.070 -0.041 0.000 2.501 23 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 23 H C 1.623 176.889 175.328 -0.104 0.000 1.115 23 H CA 1.162 57.152 56.048 -0.096 0.000 1.242 23 H CB 0.426 30.134 29.762 -0.091 0.000 1.363 23 H HN 0.354 nan 8.280 nan 0.000 0.537 24 S N -0.031 115.698 115.700 0.050 0.000 2.348 24 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 24 S C 2.311 176.878 174.600 -0.055 0.000 1.033 24 S CA 1.233 59.420 58.200 -0.021 0.000 1.010 24 S CB -0.266 62.922 63.200 -0.019 0.000 0.891 24 S HN 0.362 nan 8.310 nan 0.000 0.442 25 S N 0.672 116.356 115.700 -0.026 0.000 2.423 25 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 25 S C 1.762 176.352 174.600 -0.017 0.000 1.014 25 S CA 0.773 58.954 58.200 -0.031 0.000 0.965 25 S CB -0.306 62.918 63.200 0.041 0.000 0.785 25 S HN 0.308 nan 8.310 nan 0.000 0.495 26 V N 1.803 121.701 119.914 -0.028 0.000 2.488 26 V HA 0.002 4.122 4.120 -0.000 0.000 0.246 26 V C 2.540 178.613 176.094 -0.035 0.000 1.046 26 V CA 1.689 63.995 62.300 0.010 0.000 1.053 26 V CB -0.718 31.004 31.823 -0.167 0.000 0.679 26 V HN 0.466 nan 8.190 nan 0.000 0.458 27 R N 0.059 120.498 120.500 -0.100 0.000 2.152 27 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 27 R C 2.431 178.733 176.300 0.003 0.000 1.117 27 R CA 1.433 57.479 56.100 -0.089 0.000 0.981 27 R CB -0.042 30.138 30.300 -0.200 0.000 0.870 27 R HN 0.441 nan 8.270 nan 0.000 0.451 28 R N -1.011 119.449 120.500 -0.067 0.000 2.064 28 R HA 0.050 4.389 4.340 -0.000 0.000 0.221 28 R C 2.378 178.664 176.300 -0.023 0.000 1.136 28 R CA 0.901 56.958 56.100 -0.073 0.000 0.980 28 R CB -0.537 29.498 30.300 -0.442 0.000 0.876 28 R HN 0.327 nan 8.270 nan 0.000 0.437 29 G N 1.538 110.308 108.800 -0.049 0.000 2.606 29 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 29 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 29 G C 1.230 175.846 174.900 -0.474 0.000 1.152 29 G CA 1.220 46.293 45.100 -0.045 0.000 0.765 29 G HN 0.320 nan 8.290 nan 0.000 0.595 30 F N 1.202 120.539 119.950 -1.023 0.000 2.069 30 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 30 F C 2.780 178.252 175.800 -0.546 0.000 1.113 30 F CA 2.380 59.544 58.000 -1.393 0.000 1.214 30 F CB -0.665 37.877 39.000 -0.762 0.000 0.978 30 F HN 0.281 nan 8.300 nan 0.000 0.474 31 Q N -0.007 119.506 119.800 -0.477 0.000 2.112 31 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 31 Q C 2.248 178.027 176.000 -0.369 0.000 0.987 31 Q CA 2.245 57.797 55.803 -0.419 0.000 0.858 31 Q CB -0.324 28.400 28.738 -0.024 0.000 0.905 31 Q HN 0.424 nan 8.270 nan 0.000 0.420 32 V N 0.150 119.941 119.914 -0.205 0.000 2.343 32 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 32 V C 1.947 177.920 176.094 -0.201 0.000 1.051 32 V CA 2.076 64.293 62.300 -0.137 0.000 1.036 32 V CB -0.739 31.092 31.823 0.015 0.000 0.654 32 V HN 0.511 nan 8.190 nan 0.000 0.451 33 Y N 1.359 121.440 120.300 -0.366 0.000 2.114 33 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 33 Y C 2.634 178.319 175.900 -0.358 0.000 1.143 33 Y CA 2.368 60.305 58.100 -0.271 0.000 1.135 33 Y CB -0.426 37.913 38.460 -0.201 0.000 0.980 33 Y HN 0.172 nan 8.280 nan 0.000 0.499 34 K N 0.010 119.928 120.400 -0.803 0.000 2.020 34 K HA -0.276 4.044 4.320 -0.000 0.000 0.212 34 K C 2.051 178.319 176.600 -0.553 0.000 1.050 34 K CA 2.340 58.141 56.287 -0.809 0.000 0.929 34 K CB -0.304 31.647 32.500 -0.914 0.000 0.714 34 K HN 0.511 nan 8.250 nan 0.000 0.443 35 Q N -0.529 119.009 119.800 -0.437 0.000 2.432 35 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 35 Q C 1.546 177.386 176.000 -0.267 0.000 0.945 35 Q CA 0.589 56.211 55.803 -0.302 0.000 0.924 35 Q CB 0.744 29.333 28.738 -0.247 0.000 1.016 35 Q HN 0.208 nan 8.270 nan 0.000 0.503 36 V N -2.058 117.684 119.914 -0.287 0.000 3.058 36 V HA -0.080 4.040 4.120 -0.000 0.000 0.233 36 V C 1.731 177.714 176.094 -0.184 0.000 1.255 36 V CA 0.525 62.694 62.300 -0.218 0.000 1.267 36 V CB 0.209 31.920 31.823 -0.187 0.000 1.049 36 V HN 0.351 nan 8.190 nan 0.000 0.486 37 C N 1.077 120.260 119.300 -0.195 0.000 2.504 37 C HA 0.024 4.484 4.460 -0.000 0.000 0.279 37 C C 3.131 178.007 174.990 -0.190 0.000 1.358 37 C CA 0.509 59.497 59.018 -0.051 0.000 1.747 37 C CB -0.804 27.046 27.740 0.184 0.000 2.037 37 C HN 0.662 nan 8.230 nan 0.000 0.503 38 S N 2.454 117.810 115.700 -0.573 0.000 2.462 38 S HA -0.128 4.342 4.470 -0.000 0.000 0.243 38 S C 1.663 176.124 174.600 -0.233 0.000 1.003 38 S CA 1.485 59.354 58.200 -0.552 0.000 0.970 38 S CB -0.427 62.369 63.200 -0.673 0.000 0.762 38 S HN 0.688 nan 8.310 nan 0.000 0.510 39 A N -1.021 121.681 122.820 -0.197 0.000 2.218 39 A HA 0.375 4.695 4.320 -0.000 0.000 0.209 39 A C 1.820 179.346 177.584 -0.097 0.000 1.168 39 A CA 0.580 52.524 52.037 -0.156 0.000 0.804 39 A CB -0.570 18.344 19.000 -0.144 0.000 0.834 39 A HN 0.692 nan 8.150 nan 0.000 0.482 40 C N -2.091 117.180 119.300 -0.047 0.000 4.160 40 C HA 0.294 4.754 4.460 -0.000 0.000 0.545 40 C C 0.118 175.059 174.990 -0.081 0.000 1.470 40 C CA -0.474 58.556 59.018 0.019 0.000 2.412 40 C CB -0.316 27.311 27.740 -0.189 0.000 3.601 40 C HN 0.545 nan 8.230 nan 0.000 0.589 41 H N 2.105 121.275 119.070 0.166 0.000 2.541 41 H HA 0.394 4.950 4.556 -0.000 0.000 0.316 41 H C -0.123 175.390 175.328 0.309 0.000 1.043 41 H CA 0.203 56.391 56.048 0.233 0.000 1.232 41 H CB 1.394 31.321 29.762 0.274 0.000 1.406 41 H HN 0.319 nan 8.280 nan 0.000 0.469 42 S N 2.940 118.880 115.700 0.400 0.000 2.565 42 S HA 0.209 4.679 4.470 -0.000 0.000 0.276 42 S C 0.788 175.594 174.600 0.344 0.000 1.326 42 S CA -0.766 57.636 58.200 0.337 0.000 1.045 42 S CB 1.422 64.764 63.200 0.238 0.000 0.918 42 S HN 0.705 nan 8.310 nan 0.000 0.505 43 M N 1.829 121.638 119.600 0.348 0.000 3.189 43 M HA 0.256 4.736 4.480 -0.000 0.000 0.365 43 M C -0.668 175.736 176.300 0.173 0.000 1.447 43 M CA -0.321 55.129 55.300 0.251 0.000 0.739 43 M CB 0.084 32.837 32.600 0.256 0.000 1.411 43 M HN 0.514 nan 8.290 nan 0.000 0.494 44 D N 0.560 120.994 120.400 0.057 0.000 2.421 44 D HA -0.202 4.438 4.640 -0.000 0.000 0.223 44 D C 0.262 176.417 176.300 -0.240 0.000 0.979 44 D CA 1.541 55.466 54.000 -0.125 0.000 0.959 44 D CB -0.372 40.231 40.800 -0.329 0.000 0.874 44 D HN 0.620 nan 8.370 nan 0.000 0.513 45 Y N -0.701 119.662 120.300 0.105 0.000 2.531 45 Y HA 0.227 4.777 4.550 -0.000 0.000 0.249 45 Y C 0.620 176.399 175.900 -0.201 0.000 1.168 45 Y CA -0.430 57.709 58.100 0.066 0.000 1.226 45 Y CB 0.899 39.314 38.460 -0.075 0.000 1.177 45 Y HN -0.242 nan 8.280 nan 0.000 0.527 46 V N -0.083 119.642 119.914 -0.314 0.000 3.166 46 V HA 0.920 5.040 4.120 -0.000 0.000 0.317 46 V C -0.419 174.905 176.094 -1.283 0.000 1.136 46 V CA -1.135 60.739 62.300 -0.710 0.000 1.035 46 V CB 1.750 33.248 31.823 -0.541 0.000 1.110 46 V HN 0.026 nan 8.190 nan 0.000 0.450 47 A N -0.263 121.803 122.820 -1.256 0.000 2.547 47 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 47 A C -0.167 177.116 177.584 -0.503 0.000 1.062 47 A CA -0.587 50.822 52.037 -1.045 0.000 0.748 47 A CB 0.421 18.878 19.000 -0.906 0.000 1.288 47 A HN 0.571 nan 8.150 nan 0.000 0.396 48 F N 1.472 121.300 119.950 -0.204 0.000 2.085 48 F HA -0.417 4.110 4.527 -0.000 0.000 0.293 48 F C 2.736 178.503 175.800 -0.055 0.000 1.062 48 F CA 2.776 60.789 58.000 0.022 0.000 1.267 48 F CB -0.408 38.636 39.000 0.075 0.000 1.001 48 F HN 0.848 nan 8.300 nan 0.000 0.492 49 R N 0.614 121.165 120.500 0.085 0.000 2.120 49 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 49 R C 1.753 178.065 176.300 0.021 0.000 1.123 49 R CA 1.763 57.887 56.100 0.039 0.000 0.975 49 R CB -0.905 29.399 30.300 0.006 0.000 0.866 49 R HN 0.295 nan 8.270 nan 0.000 0.446 50 N N 1.398 120.085 118.700 -0.022 0.000 2.137 50 N HA -0.152 4.587 4.740 -0.000 0.000 0.190 50 N C 1.977 177.613 175.510 0.211 0.000 1.017 50 N CA 1.533 54.623 53.050 0.065 0.000 0.859 50 N CB -0.246 38.244 38.487 0.004 0.000 1.002 50 N HN 0.304 nan 8.380 nan 0.000 0.428 51 L N 1.304 122.593 121.223 0.110 0.000 2.012 51 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 51 L C 0.800 177.690 176.870 0.033 0.000 1.073 51 L CA 0.481 55.303 54.840 -0.031 0.000 0.748 51 L CB -0.551 41.316 42.059 -0.320 0.000 0.891 51 L HN 0.062 nan 8.230 nan 0.000 0.431 52 I N 1.325 121.927 120.570 0.053 0.000 3.045 52 I HA -0.160 4.010 4.170 -0.000 0.000 0.306 52 I C 1.435 177.597 176.117 0.076 0.000 1.232 52 I CA 1.054 62.396 61.300 0.071 0.000 1.415 52 I CB -0.610 37.428 38.000 0.063 0.000 1.364 52 I HN 0.498 nan 8.210 nan 0.000 0.538 53 G N 3.823 112.666 108.800 0.072 0.000 2.195 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 53 G C 0.551 175.516 174.900 0.108 0.000 0.984 53 G CA 0.295 45.442 45.100 0.078 0.000 0.633 53 G HN 0.466 nan 8.290 nan 0.000 0.525 54 V N 0.330 120.286 119.914 0.070 0.000 2.627 54 V HA 0.240 4.360 4.120 -0.000 0.000 0.239 54 V C 2.324 178.354 176.094 -0.106 0.000 1.077 54 V CA 2.874 65.167 62.300 -0.012 0.000 1.103 54 V CB 0.520 32.263 31.823 -0.133 0.000 0.802 54 V HN 0.941 nan 8.190 nan 0.000 0.482 55 T N -3.607 110.871 114.554 -0.127 0.000 3.046 55 T HA 0.315 4.665 4.350 -0.000 0.000 0.270 55 T C 0.207 174.678 174.700 -0.383 0.000 0.920 55 T CA -0.063 61.906 62.100 -0.218 0.000 0.874 55 T CB 0.215 68.916 68.868 -0.278 0.000 1.214 55 T HN 0.458 nan 8.240 nan 0.000 0.536 56 H N 1.452 120.445 119.070 -0.130 0.000 2.941 56 H HA 0.715 5.271 4.556 -0.000 0.000 0.344 56 H C -0.094 175.216 175.328 -0.030 0.000 1.235 56 H CA -0.444 55.558 56.048 -0.077 0.000 1.149 56 H CB 1.439 31.141 29.762 -0.100 0.000 1.885 56 H HN 0.242 nan 8.280 nan 0.000 0.558 57 T N -2.735 111.889 114.554 0.117 0.000 2.927 57 T HA 0.198 4.548 4.350 -0.000 0.000 0.281 57 T C 1.223 175.972 174.700 0.082 0.000 0.998 57 T CA -0.622 61.522 62.100 0.072 0.000 1.019 57 T CB 1.784 70.681 68.868 0.048 0.000 1.061 57 T HN 0.791 nan 8.240 nan 0.000 0.518 58 E N 1.186 121.421 120.200 0.059 0.000 2.048 58 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 58 E C 2.255 178.888 176.600 0.054 0.000 1.021 58 E CA 1.933 58.365 56.400 0.053 0.000 0.825 58 E CB -0.798 28.925 29.700 0.039 0.000 0.756 58 E HN 0.806 nan 8.360 nan 0.000 0.454 59 A N 0.877 123.726 122.820 0.049 0.000 1.848 59 A HA -0.352 3.968 4.320 -0.000 0.000 0.217 59 A C 2.040 179.662 177.584 0.063 0.000 1.220 59 A CA 2.244 54.309 52.037 0.046 0.000 0.645 59 A CB -1.166 17.859 19.000 0.041 0.000 0.842 59 A HN 0.511 nan 8.150 nan 0.000 0.451 60 E N -0.831 119.421 120.200 0.086 0.000 2.132 60 E HA -0.352 3.998 4.350 -0.000 0.000 0.218 60 E C 2.316 178.991 176.600 0.125 0.000 1.058 60 E CA 1.621 58.097 56.400 0.127 0.000 0.882 60 E CB -0.457 29.358 29.700 0.193 0.000 0.774 60 E HN 0.646 nan 8.360 nan 0.000 0.467 61 A N 1.250 124.135 122.820 0.108 0.000 1.873 61 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 61 A C 2.073 179.717 177.584 0.100 0.000 1.193 61 A CA 2.050 54.156 52.037 0.115 0.000 0.629 61 A CB -0.596 18.466 19.000 0.103 0.000 0.826 61 A HN 0.159 nan 8.150 nan 0.000 0.447 62 K N -0.530 119.899 120.400 0.049 0.000 2.074 62 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 62 K C 2.177 178.762 176.600 -0.025 0.000 1.048 62 K CA 1.470 57.754 56.287 -0.006 0.000 0.926 62 K CB -0.342 32.161 32.500 0.006 0.000 0.713 62 K HN 0.428 nan 8.250 nan 0.000 0.444 63 A N 1.214 124.046 122.820 0.021 0.000 1.873 63 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 63 A C 2.140 179.742 177.584 0.031 0.000 1.186 63 A CA 1.212 53.264 52.037 0.025 0.000 0.616 63 A CB -0.641 18.391 19.000 0.054 0.000 0.823 63 A HN 0.323 nan 8.150 nan 0.000 0.442 64 L N -0.774 120.511 121.223 0.104 0.000 2.081 64 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 64 L C 3.038 179.949 176.870 0.068 0.000 1.080 64 L CA 1.237 56.214 54.840 0.229 0.000 0.754 64 L CB -0.395 41.909 42.059 0.409 0.000 0.893 64 L HN 0.485 nan 8.230 nan 0.000 0.433 65 A N -0.523 122.059 122.820 -0.397 0.000 1.898 65 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 65 A C 2.016 179.309 177.584 -0.485 0.000 1.183 65 A CA 1.033 52.361 52.037 -1.182 0.000 0.622 65 A CB -0.313 18.032 19.000 -1.092 0.000 0.824 65 A HN 0.433 nan 8.150 nan 0.000 0.444 66 E N 0.044 120.102 120.200 -0.237 0.000 2.472 66 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 66 E C 1.150 177.708 176.600 -0.069 0.000 1.046 66 E CA 0.369 56.697 56.400 -0.121 0.000 0.871 66 E CB -0.045 29.614 29.700 -0.068 0.000 0.806 66 E HN 0.667 nan 8.360 nan 0.000 0.533 67 E N 0.467 120.634 120.200 -0.055 0.000 2.511 67 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 67 E C -0.197 176.406 176.600 0.005 0.000 1.066 67 E CA 0.117 56.517 56.400 -0.000 0.000 0.871 67 E CB 0.539 30.268 29.700 0.048 0.000 0.863 67 E HN -0.015 nan 8.360 nan 0.000 0.520 68 V N 0.760 120.663 119.914 -0.019 0.000 3.001 68 V HA 0.255 4.375 4.120 -0.000 0.000 0.314 68 V C -0.194 175.895 176.094 -0.009 0.000 1.099 68 V CA -1.019 61.286 62.300 0.008 0.000 0.989 68 V CB 2.282 34.143 31.823 0.064 0.000 1.040 68 V HN -0.083 nan 8.190 nan 0.000 0.434 69 E N 1.494 121.696 120.200 0.004 0.000 2.156 69 E HA 0.553 4.903 4.350 -0.000 0.000 0.279 69 E C -1.319 175.279 176.600 -0.004 0.000 0.965 69 E CA -0.283 56.116 56.400 -0.002 0.000 0.789 69 E CB 2.232 31.933 29.700 0.002 0.000 1.098 69 E HN 0.427 nan 8.360 nan 0.000 0.397 70 V N 2.972 122.873 119.914 -0.021 0.000 2.555 70 V HA 0.198 4.318 4.120 -0.000 0.000 0.302 70 V C 0.143 176.179 176.094 -0.096 0.000 1.038 70 V CA -0.831 61.448 62.300 -0.035 0.000 0.887 70 V CB 1.869 33.675 31.823 -0.028 0.000 0.991 70 V HN 0.573 nan 8.190 nan 0.000 0.434 71 Q N 2.832 122.570 119.800 -0.104 0.000 2.337 71 Q HA 0.291 4.631 4.340 -0.000 0.000 0.255 71 Q C -1.013 174.838 176.000 -0.248 0.000 0.997 71 Q CA -0.125 55.573 55.803 -0.176 0.000 0.925 71 Q CB 0.901 29.575 28.738 -0.106 0.000 1.212 71 Q HN 0.829 nan 8.270 nan 0.000 0.436 72 D N 2.038 122.150 120.400 -0.479 0.000 2.650 72 D HA 0.841 5.481 4.640 -0.000 0.000 0.255 72 D C -0.233 175.711 176.300 -0.593 0.000 1.135 72 D CA 0.587 54.304 54.000 -0.471 0.000 1.099 72 D CB 1.721 42.250 40.800 -0.453 0.000 1.273 72 D HN 0.758 nan 8.370 nan 0.000 0.628 73 G N -0.170 108.443 108.800 -0.312 0.000 2.331 73 G HA2 0.094 4.054 3.960 -0.000 0.000 0.479 73 G HA3 0.094 4.054 3.960 -0.000 0.000 0.479 73 G C -2.475 172.437 174.900 0.020 0.000 1.262 73 G CA -0.410 44.666 45.100 -0.039 0.000 1.029 73 G HN 0.566 nan 8.290 nan 0.000 0.487 74 P HA 0.482 nan 4.420 nan 0.000 0.276 74 P C -0.696 176.730 177.300 0.210 0.000 1.261 74 P CA 0.123 63.305 63.100 0.137 0.000 0.800 74 P CB 0.777 32.526 31.700 0.082 0.000 1.066 75 D N -0.738 119.798 120.400 0.226 0.000 2.506 75 D HA 0.064 4.704 4.640 -0.000 0.000 0.272 75 D C 0.915 177.247 176.300 0.053 0.000 1.214 75 D CA -0.469 53.606 54.000 0.126 0.000 1.067 75 D CB 0.008 40.801 40.800 -0.011 0.000 1.117 75 D HN 0.203 nan 8.370 nan 0.000 0.578 76 E N -0.609 119.595 120.200 0.008 0.000 2.147 76 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 76 E C 0.919 177.524 176.600 0.008 0.000 1.005 76 E CA 1.401 57.803 56.400 0.003 0.000 0.810 76 E CB -0.395 29.295 29.700 -0.016 0.000 0.736 76 E HN 0.370 nan 8.360 nan 0.000 0.460 77 N N -0.237 118.467 118.700 0.006 0.000 2.322 77 N HA 0.077 4.817 4.740 -0.000 0.000 0.194 77 N C 0.718 176.244 175.510 0.026 0.000 1.126 77 N CA 0.831 53.888 53.050 0.010 0.000 0.845 77 N CB 0.983 39.471 38.487 0.002 0.000 0.976 77 N HN 0.298 nan 8.380 nan 0.000 0.475 78 G N 0.908 109.732 108.800 0.041 0.000 2.179 78 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 78 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 78 G C -0.131 174.807 174.900 0.063 0.000 1.010 78 G CA 0.123 45.253 45.100 0.050 0.000 0.736 78 G HN 0.255 nan 8.290 nan 0.000 0.513 79 E N -0.617 119.633 120.200 0.085 0.000 2.248 79 E HA 0.626 4.976 4.350 -0.000 0.000 0.272 79 E C 0.915 177.629 176.600 0.189 0.000 1.008 79 E CA -0.636 55.827 56.400 0.105 0.000 0.856 79 E CB 1.511 31.262 29.700 0.086 0.000 1.120 79 E HN 0.314 nan 8.360 nan 0.000 0.397 80 L N 1.797 123.113 121.223 0.156 0.000 2.431 80 L HA 0.540 4.880 4.340 -0.000 0.000 0.260 80 L C -0.060 176.973 176.870 0.272 0.000 1.098 80 L CA -0.600 54.323 54.840 0.139 0.000 0.800 80 L CB 0.400 42.473 42.059 0.023 0.000 1.210 80 L HN 0.533 nan 8.230 nan 0.000 0.465 81 F N -1.491 118.462 119.950 0.004 0.000 2.807 81 F HA 0.558 5.085 4.527 -0.000 0.000 0.316 81 F C -1.307 174.496 175.800 0.004 0.000 1.162 81 F CA -1.404 56.598 58.000 0.003 0.000 0.910 81 F CB 0.935 39.936 39.000 0.002 0.000 1.314 81 F HN 0.051 nan 8.300 nan 0.000 0.454 82 M N 2.151 121.839 119.600 0.146 0.000 2.444 82 M HA 0.661 5.141 4.480 -0.000 0.000 0.319 82 M C -0.414 175.972 176.300 0.144 0.000 1.183 82 M CA -0.434 54.883 55.300 0.030 0.000 1.032 82 M CB 1.721 34.350 32.600 0.048 0.000 1.569 82 M HN 0.931 nan 8.290 nan 0.000 0.468 83 R N 0.702 121.226 120.500 0.040 0.000 2.734 83 R HA 0.762 5.102 4.340 -0.000 0.000 0.271 83 R C -3.138 173.177 176.300 0.026 0.000 1.021 83 R CA -1.488 54.666 56.100 0.090 0.000 0.893 83 R CB 1.259 31.624 30.300 0.107 0.000 1.244 83 R HN 0.330 nan 8.270 nan 0.000 0.464 84 P HA 0.119 nan 4.420 nan 0.000 0.272 84 P C -0.244 177.034 177.300 -0.037 0.000 1.240 84 P CA -0.097 62.998 63.100 -0.009 0.000 0.791 84 P CB 0.700 32.397 31.700 -0.006 0.000 0.978 85 G N 1.231 109.981 108.800 -0.083 0.000 2.444 85 G HA2 0.344 4.304 3.960 -0.000 0.000 0.268 85 G HA3 0.344 4.304 3.960 -0.000 0.000 0.268 85 G C -0.401 174.407 174.900 -0.152 0.000 1.203 85 G CA -0.531 44.487 45.100 -0.136 0.000 0.835 85 G HN 0.377 nan 8.290 nan 0.000 0.543 86 K N 0.720 121.048 120.400 -0.120 0.000 2.211 86 K HA 0.318 4.638 4.320 -0.000 0.000 0.237 86 K C 1.597 178.132 176.600 -0.107 0.000 1.002 86 K CA -0.808 55.428 56.287 -0.084 0.000 0.885 86 K CB 2.331 34.817 32.500 -0.024 0.000 1.136 86 K HN 0.491 nan 8.250 nan 0.000 0.448 87 I N -1.598 118.941 120.570 -0.051 0.000 2.700 87 I HA -0.208 3.962 4.170 -0.000 0.000 0.261 87 I C 1.540 177.698 176.117 0.069 0.000 1.219 87 I CA 1.293 62.603 61.300 0.017 0.000 1.463 87 I CB -0.385 37.639 38.000 0.040 0.000 1.092 87 I HN 0.403 nan 8.210 nan 0.000 0.452 88 S N -0.546 115.180 115.700 0.044 0.000 2.603 88 S HA 0.081 4.551 4.470 -0.000 0.000 0.220 88 S C 0.466 175.135 174.600 0.115 0.000 0.967 88 S CA -0.327 57.910 58.200 0.061 0.000 0.920 88 S CB -0.647 62.589 63.200 0.059 0.000 0.773 88 S HN 0.396 nan 8.310 nan 0.000 0.529 89 D N 1.116 121.602 120.400 0.144 0.000 2.313 89 D HA 0.299 4.939 4.640 -0.000 0.000 0.247 89 D C -0.617 175.851 176.300 0.280 0.000 1.094 89 D CA -0.096 54.046 54.000 0.237 0.000 0.925 89 D CB 0.468 41.379 40.800 0.185 0.000 1.188 89 D HN 0.186 nan 8.370 nan 0.000 0.430 90 Y N 0.189 120.540 120.300 0.085 0.000 2.307 90 Y HA 0.172 4.722 4.550 -0.000 0.000 0.324 90 Y C 0.675 176.653 175.900 0.131 0.000 1.238 90 Y CA -0.737 57.339 58.100 -0.039 0.000 1.280 90 Y CB 0.377 38.785 38.460 -0.087 0.000 1.248 90 Y HN 0.156 nan 8.280 nan 0.000 0.508 91 F N 2.919 122.970 119.950 0.169 0.000 2.612 91 F HA 0.061 4.588 4.527 -0.000 0.000 0.389 91 F C -1.678 174.260 175.800 0.230 0.000 1.055 91 F CA -2.536 55.567 58.000 0.171 0.000 1.232 91 F CB -0.852 38.236 39.000 0.147 0.000 1.044 91 F HN 0.252 nan 8.300 nan 0.000 0.560 92 P HA -0.071 nan 4.420 nan 0.000 0.257 92 P C -0.413 177.013 177.300 0.210 0.000 1.162 92 P CA 0.375 63.639 63.100 0.273 0.000 0.762 92 P CB 0.257 32.093 31.700 0.226 0.000 0.753 93 K N 5.939 126.435 120.400 0.160 0.000 2.350 93 K HA 0.101 4.421 4.320 -0.000 0.000 0.279 93 K C -1.109 175.538 176.600 0.079 0.000 1.027 93 K CA -1.094 55.279 56.287 0.144 0.000 0.969 93 K CB 0.368 32.939 32.500 0.118 0.000 0.954 93 K HN 0.416 nan 8.250 nan 0.000 0.474 94 P HA -0.041 nan 4.420 nan 0.000 0.235 94 P C -0.766 176.280 177.300 -0.422 0.000 1.177 94 P CA 0.838 63.828 63.100 -0.183 0.000 0.785 94 P CB 0.426 32.013 31.700 -0.187 0.000 0.885 95 Y N -0.317 119.994 120.300 0.018 0.000 2.492 95 Y HA 0.356 4.906 4.550 -0.000 0.000 0.346 95 Y C -1.501 174.409 175.900 0.016 0.000 0.997 95 Y CA -2.380 55.727 58.100 0.011 0.000 1.025 95 Y CB 0.875 39.339 38.460 0.007 0.000 1.263 95 Y HN -0.293 nan 8.280 nan 0.000 0.454 96 P HA -0.024 nan 4.420 nan 0.000 0.237 96 P C -0.993 176.356 177.300 0.081 0.000 1.178 96 P CA 0.982 64.135 63.100 0.088 0.000 0.766 96 P CB 0.339 32.074 31.700 0.059 0.000 0.876 97 N N -3.118 115.644 118.700 0.104 0.000 3.521 97 N HA 0.131 4.871 4.740 -0.000 0.000 0.228 97 N C -2.698 172.834 175.510 0.037 0.000 1.328 97 N CA -1.326 51.760 53.050 0.061 0.000 0.907 97 N CB -0.050 38.462 38.487 0.040 0.000 1.487 97 N HN -0.377 nan 8.380 nan 0.000 0.503 98 P HA -0.191 nan 4.420 nan 0.000 0.214 98 P C 0.515 177.783 177.300 -0.054 0.000 1.163 98 P CA 1.655 64.734 63.100 -0.035 0.000 0.883 98 P CB 0.162 31.855 31.700 -0.011 0.000 0.788 99 E N 0.078 120.267 120.200 -0.019 0.000 2.233 99 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 99 E C 2.170 178.758 176.600 -0.020 0.000 1.004 99 E CA 1.804 58.194 56.400 -0.016 0.000 0.819 99 E CB -0.838 28.863 29.700 0.001 0.000 0.738 99 E HN 0.333 nan 8.360 nan 0.000 0.478 100 A N 0.481 123.297 122.820 -0.007 0.000 1.935 100 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 100 A C 2.311 179.875 177.584 -0.034 0.000 1.178 100 A CA 1.031 53.088 52.037 0.034 0.000 0.640 100 A CB -0.513 18.553 19.000 0.111 0.000 0.825 100 A HN 0.277 nan 8.150 nan 0.000 0.447 101 A N 0.322 122.980 122.820 -0.269 0.000 1.908 101 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 101 A C 2.218 179.531 177.584 -0.452 0.000 1.181 101 A CA 1.614 53.087 52.037 -0.940 0.000 0.627 101 A CB -0.516 17.854 19.000 -1.051 0.000 0.818 101 A HN 0.530 nan 8.150 nan 0.000 0.445 102 R N -0.631 119.730 120.500 -0.231 0.000 2.096 102 R HA -0.168 4.171 4.340 -0.000 0.000 0.240 102 R C 2.460 178.720 176.300 -0.068 0.000 1.139 102 R CA 1.400 57.428 56.100 -0.121 0.000 0.952 102 R CB -0.544 29.717 30.300 -0.065 0.000 0.854 102 R HN 0.526 nan 8.270 nan 0.000 0.436 103 A N 0.907 123.705 122.820 -0.038 0.000 1.972 103 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 103 A C 2.125 179.720 177.584 0.018 0.000 1.169 103 A CA 1.686 53.723 52.037 0.001 0.000 0.635 103 A CB -0.378 18.633 19.000 0.019 0.000 0.810 103 A HN 0.418 nan 8.150 nan 0.000 0.446 104 A N -1.421 121.418 122.820 0.031 0.000 2.251 104 A HA 0.156 4.476 4.320 -0.000 0.000 0.209 104 A C 1.150 178.763 177.584 0.048 0.000 1.187 104 A CA 0.465 52.556 52.037 0.089 0.000 0.823 104 A CB -0.162 19.005 19.000 0.279 0.000 0.846 104 A HN 0.499 nan 8.150 nan 0.000 0.486 105 N N 0.353 119.047 118.700 -0.010 0.000 2.232 105 N HA 0.037 4.776 4.740 -0.000 0.000 0.240 105 N C -0.910 174.597 175.510 -0.006 0.000 1.307 105 N CA -0.145 52.895 53.050 -0.016 0.000 0.859 105 N CB 0.466 38.915 38.487 -0.063 0.000 1.260 105 N HN 0.302 nan 8.380 nan 0.000 0.501 106 N N 0.568 119.269 118.700 0.001 0.000 2.862 106 N HA -0.138 4.602 4.740 -0.000 0.000 0.246 106 N C 0.742 176.256 175.510 0.006 0.000 1.101 106 N CA 0.912 53.968 53.050 0.010 0.000 0.679 106 N CB -1.455 37.046 38.487 0.022 0.000 0.986 106 N HN 0.542 nan 8.380 nan 0.000 0.557 107 G N -1.538 107.259 108.800 -0.005 0.000 2.168 107 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.263 107 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.263 107 G C 0.263 175.161 174.900 -0.003 0.000 0.977 107 G CA 1.059 46.157 45.100 -0.003 0.000 0.659 107 G HN 1.208 nan 8.290 nan 0.000 0.533 108 A N -0.433 122.379 122.820 -0.014 0.000 2.309 108 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 108 A C -0.024 177.533 177.584 -0.044 0.000 1.165 108 A CA -0.299 51.732 52.037 -0.010 0.000 0.821 108 A CB 1.212 20.207 19.000 -0.008 0.000 1.102 108 A HN 1.372 nan 8.150 nan 0.000 0.500 109 L N 5.193 126.406 121.223 -0.017 0.000 2.371 109 L HA 0.409 4.749 4.340 -0.000 0.000 0.262 109 L C -2.136 174.739 176.870 0.009 0.000 1.054 109 L CA -2.162 52.656 54.840 -0.037 0.000 0.924 109 L CB 0.891 42.946 42.059 -0.007 0.000 1.295 109 L HN 0.451 nan 8.230 nan 0.000 0.441 110 P HA 0.108 nan 4.420 nan 0.000 0.257 110 P C -2.493 174.938 177.300 0.219 0.000 1.227 110 P CA -0.807 62.330 63.100 0.062 0.000 0.981 110 P CB -0.446 31.098 31.700 -0.261 0.000 1.044 111 P HA -0.059 nan 4.420 nan 0.000 0.265 111 P C 0.146 177.616 177.300 0.283 0.000 1.193 111 P CA 0.260 63.497 63.100 0.227 0.000 0.765 111 P CB 0.813 32.616 31.700 0.172 0.000 0.823 112 D N 3.122 123.656 120.400 0.223 0.000 2.472 112 D HA -0.013 4.627 4.640 -0.000 0.000 0.248 112 D C 0.048 176.440 176.300 0.154 0.000 1.174 112 D CA 0.110 54.244 54.000 0.223 0.000 0.883 112 D CB 0.387 41.303 40.800 0.194 0.000 1.149 112 D HN 0.321 nan 8.370 nan 0.000 0.488 113 L N 4.134 125.426 121.223 0.115 0.000 2.466 113 L HA 0.089 4.429 4.340 -0.000 0.000 0.248 113 L C 1.192 178.024 176.870 -0.063 0.000 1.240 113 L CA -0.415 54.422 54.840 -0.005 0.000 1.180 113 L CB 0.159 42.182 42.059 -0.060 0.000 1.413 113 L HN 0.262 nan 8.230 nan 0.000 0.406 114 S N -0.687 114.990 115.700 -0.039 0.000 2.811 114 S HA 0.111 4.581 4.470 -0.000 0.000 0.237 114 S C 0.893 175.281 174.600 -0.353 0.000 1.038 114 S CA 0.236 58.323 58.200 -0.188 0.000 0.881 114 S CB 0.146 63.338 63.200 -0.014 0.000 0.815 114 S HN 0.469 nan 8.310 nan 0.000 0.582 115 Y N 1.355 121.617 120.300 -0.064 0.000 2.683 115 Y HA 0.378 4.928 4.550 -0.000 0.000 0.297 115 Y C 1.394 177.238 175.900 -0.094 0.000 1.147 115 Y CA -0.512 57.518 58.100 -0.117 0.000 1.274 115 Y CB 0.003 38.380 38.460 -0.138 0.000 1.143 115 Y HN 0.207 nan 8.280 nan 0.000 0.527 116 I N 0.359 120.937 120.570 0.013 0.000 2.142 116 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 116 I C 2.373 178.485 176.117 -0.009 0.000 1.078 116 I CA 1.719 63.024 61.300 0.009 0.000 1.343 116 I CB -0.617 37.378 38.000 -0.009 0.000 1.046 116 I HN 0.167 nan 8.210 nan 0.000 0.405 117 V N -0.477 119.412 119.914 -0.041 0.000 2.660 117 V HA -0.216 3.904 4.120 -0.000 0.000 0.257 117 V C 1.792 177.848 176.094 -0.064 0.000 1.088 117 V CA 2.283 64.551 62.300 -0.053 0.000 1.106 117 V CB -1.361 30.395 31.823 -0.112 0.000 0.686 117 V HN 0.512 nan 8.190 nan 0.000 0.481 118 N N 0.087 118.756 118.700 -0.053 0.000 2.205 118 N HA 0.371 5.111 4.740 -0.000 0.000 0.201 118 N C 1.529 176.973 175.510 -0.111 0.000 1.128 118 N CA 0.964 53.968 53.050 -0.078 0.000 0.867 118 N CB 1.028 39.489 38.487 -0.043 0.000 0.996 118 N HN 0.624 nan 8.380 nan 0.000 0.503 119 A N 0.183 122.954 122.820 -0.081 0.000 2.095 119 A HA 0.187 4.507 4.320 -0.000 0.000 0.212 119 A C 0.864 178.364 177.584 -0.140 0.000 1.162 119 A CA 0.532 52.513 52.037 -0.094 0.000 0.753 119 A CB 0.429 19.413 19.000 -0.026 0.000 0.840 119 A HN -0.070 nan 8.150 nan 0.000 0.468 120 R N 0.061 120.466 120.500 -0.157 0.000 2.664 120 R HA 0.461 4.801 4.340 -0.000 0.000 0.286 120 R C -1.037 175.107 176.300 -0.261 0.000 0.967 120 R CA -0.646 55.310 56.100 -0.240 0.000 0.933 120 R CB 0.553 30.665 30.300 -0.313 0.000 1.146 120 R HN 0.445 nan 8.270 nan 0.000 0.468 121 H N -0.437 118.471 119.070 -0.269 0.000 2.703 121 H HA 0.163 4.719 4.556 -0.000 0.000 0.377 121 H C 1.540 176.784 175.328 -0.140 0.000 1.392 121 H CA 1.858 57.798 56.048 -0.180 0.000 1.458 121 H CB 0.417 30.076 29.762 -0.172 0.000 1.529 121 H HN 0.857 nan 8.280 nan 0.000 0.619 122 G N -0.357 108.491 108.800 0.080 0.000 2.451 122 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 122 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 122 G C 1.151 176.111 174.900 0.100 0.000 1.033 122 G CA 1.115 46.280 45.100 0.107 0.000 0.633 122 G HN 1.372 nan 8.290 nan 0.000 0.537 123 G N 0.935 109.767 108.800 0.053 0.000 2.614 123 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.303 123 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.303 123 G C 1.225 176.160 174.900 0.058 0.000 1.270 123 G CA 2.142 47.254 45.100 0.020 0.000 0.988 123 G HN 1.706 nan 8.290 nan 0.000 0.551 124 E N 0.331 120.448 120.200 -0.139 0.000 2.169 124 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 124 E C 1.690 178.397 176.600 0.179 0.000 1.016 124 E CA 2.122 58.360 56.400 -0.270 0.000 0.817 124 E CB -0.532 28.456 29.700 -1.185 0.000 0.736 124 E HN 0.556 nan 8.360 nan 0.000 0.462 125 D N -0.285 120.291 120.400 0.293 0.000 2.263 125 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 125 D C 1.566 178.020 176.300 0.257 0.000 0.971 125 D CA 0.870 55.126 54.000 0.426 0.000 0.867 125 D CB -0.184 40.877 40.800 0.435 0.000 0.929 125 D HN 0.435 nan 8.370 nan 0.000 0.492 126 Y N 0.109 120.460 120.300 0.086 0.000 2.314 126 Y HA 0.007 4.557 4.550 -0.000 0.000 0.294 126 Y C 2.066 177.976 175.900 0.017 0.000 1.139 126 Y CA 0.506 58.607 58.100 0.002 0.000 1.162 126 Y CB -0.339 38.127 38.460 0.011 0.000 1.121 126 Y HN -0.255 nan 8.280 nan 0.000 0.529 127 V N 1.266 121.240 119.914 0.101 0.000 2.380 127 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 127 V C 2.170 178.207 176.094 -0.095 0.000 1.063 127 V CA 2.331 64.609 62.300 -0.037 0.000 1.055 127 V CB -1.061 30.823 31.823 0.101 0.000 0.657 127 V HN 0.569 nan 8.190 nan 0.000 0.455 128 F N 1.300 121.191 119.950 -0.098 0.000 2.014 128 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 128 F C 2.701 178.393 175.800 -0.181 0.000 1.145 128 F CA 2.116 60.052 58.000 -0.107 0.000 1.178 128 F CB -0.610 38.286 39.000 -0.174 0.000 0.972 128 F HN 0.071 nan 8.300 nan 0.000 0.476 129 S N 1.017 116.706 115.700 -0.018 0.000 2.389 129 S HA -0.282 4.188 4.470 -0.000 0.000 0.231 129 S C 1.836 176.363 174.600 -0.122 0.000 1.052 129 S CA 1.721 59.868 58.200 -0.087 0.000 1.053 129 S CB -0.918 61.950 63.200 -0.553 0.000 0.886 129 S HN 0.445 nan 8.310 nan 0.000 0.456 130 L N 1.791 122.786 121.223 -0.380 0.000 1.994 130 L HA -0.020 4.319 4.340 -0.000 0.000 0.208 130 L C 2.033 178.638 176.870 -0.440 0.000 1.071 130 L CA 1.628 56.237 54.840 -0.385 0.000 0.745 130 L CB -0.746 40.980 42.059 -0.557 0.000 0.892 130 L HN 0.297 nan 8.230 nan 0.000 0.431 131 L N -0.869 120.130 121.223 -0.373 0.000 2.043 131 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 131 L C 2.469 179.197 176.870 -0.236 0.000 1.075 131 L CA 2.100 56.770 54.840 -0.283 0.000 0.752 131 L CB -1.367 40.537 42.059 -0.259 0.000 0.891 131 L HN 0.563 nan 8.230 nan 0.000 0.432 132 T N -3.601 110.758 114.554 -0.326 0.000 2.781 132 T HA -0.020 4.330 4.350 -0.000 0.000 0.252 132 T C 2.035 176.722 174.700 -0.021 0.000 1.039 132 T CA 0.639 62.633 62.100 -0.175 0.000 1.147 132 T CB -1.126 67.576 68.868 -0.278 0.000 0.865 132 T HN 0.324 nan 8.240 nan 0.000 0.423 133 G N 0.958 109.767 108.800 0.015 0.000 2.717 133 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 133 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 133 G C 0.483 175.380 174.900 -0.005 0.000 1.088 133 G CA 0.593 45.705 45.100 0.021 0.000 0.734 133 G HN 0.711 nan 8.290 nan 0.000 0.616 134 Y N 0.163 120.471 120.300 0.013 0.000 3.073 134 Y HA 0.113 4.663 4.550 -0.000 0.000 0.343 134 Y C 1.355 177.291 175.900 0.060 0.000 1.274 134 Y CA 0.464 58.581 58.100 0.029 0.000 1.554 134 Y CB 0.064 38.541 38.460 0.029 0.000 1.250 134 Y HN 0.585 nan 8.280 nan 0.000 0.622 135 C N 0.547 120.043 119.300 0.326 0.000 3.056 135 C HA 0.215 4.675 4.460 -0.000 0.000 0.336 135 C C -1.395 173.763 174.990 0.280 0.000 1.356 135 C CA -1.539 57.618 59.018 0.233 0.000 1.216 135 C CB 0.725 28.568 27.740 0.173 0.000 1.391 135 C HN 0.715 nan 8.230 nan 0.000 0.445 136 D N 3.093 123.583 120.400 0.150 0.000 2.399 136 D HA 0.393 5.033 4.640 -0.000 0.000 0.241 136 D C -2.036 174.187 176.300 -0.127 0.000 1.133 136 D CA 0.143 54.169 54.000 0.044 0.000 0.890 136 D CB 0.860 41.655 40.800 -0.008 0.000 1.201 136 D HN 0.631 nan 8.370 nan 0.000 0.432 137 P HA 0.167 nan 4.420 nan 0.000 0.274 137 P C -2.365 174.642 177.300 -0.487 0.000 1.231 137 P CA -0.939 61.526 63.100 -1.057 0.000 0.790 137 P CB 0.331 31.555 31.700 -0.793 0.000 0.951 138 P HA 0.192 nan 4.420 nan 0.000 0.289 138 P C -0.496 176.721 177.300 -0.139 0.000 1.299 138 P CA -0.456 62.543 63.100 -0.169 0.000 0.766 138 P CB 0.353 32.004 31.700 -0.083 0.000 1.226 139 A N -0.945 121.828 122.820 -0.077 0.000 2.511 139 A HA 0.432 4.752 4.320 -0.000 0.000 0.242 139 A C 1.349 178.904 177.584 -0.049 0.000 1.069 139 A CA 0.713 52.715 52.037 -0.058 0.000 0.763 139 A CB -1.454 17.525 19.000 -0.035 0.000 1.001 139 A HN 0.917 nan 8.150 nan 0.000 0.498 140 G N 0.675 109.449 108.800 -0.044 0.000 2.199 140 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.254 140 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.254 140 G C 0.160 175.043 174.900 -0.028 0.000 0.982 140 G CA 0.179 45.262 45.100 -0.027 0.000 0.632 140 G HN 1.480 nan 8.290 nan 0.000 0.529 141 V N 2.210 122.088 119.914 -0.062 0.000 2.333 141 V HA 0.529 4.649 4.120 -0.000 0.000 0.274 141 V C 0.689 176.742 176.094 -0.067 0.000 1.028 141 V CA -0.184 62.078 62.300 -0.064 0.000 0.851 141 V CB 1.460 33.194 31.823 -0.148 0.000 1.000 141 V HN 0.983 nan 8.190 nan 0.000 0.456 142 V N 4.314 124.219 119.914 -0.015 0.000 2.311 142 V HA 0.521 4.641 4.120 -0.000 0.000 0.275 142 V C -0.111 175.998 176.094 0.026 0.000 1.022 142 V CA -0.650 61.645 62.300 -0.008 0.000 0.830 142 V CB 1.137 32.959 31.823 -0.001 0.000 1.012 142 V HN 0.419 nan 8.190 nan 0.000 0.452 143 V N 5.863 125.793 119.914 0.027 0.000 2.387 143 V HA 0.287 4.407 4.120 -0.000 0.000 0.260 143 V C 1.120 177.232 176.094 0.029 0.000 1.054 143 V CA -0.310 62.030 62.300 0.067 0.000 0.967 143 V CB 0.299 32.181 31.823 0.099 0.000 1.036 143 V HN 1.073 nan 8.190 nan 0.000 0.481 144 R N 3.809 124.333 120.500 0.041 0.000 2.545 144 R HA -0.116 4.224 4.340 -0.000 0.000 0.269 144 R C 0.626 176.925 176.300 -0.001 0.000 0.970 144 R CA 0.184 56.298 56.100 0.023 0.000 1.096 144 R CB 0.385 30.708 30.300 0.039 0.000 0.889 144 R HN 0.888 nan 8.270 nan 0.000 0.422 145 E N 2.007 122.201 120.200 -0.011 0.000 2.481 145 E HA -0.084 4.266 4.350 -0.000 0.000 0.263 145 E C 0.740 177.322 176.600 -0.029 0.000 0.992 145 E CA 1.149 57.531 56.400 -0.029 0.000 0.938 145 E CB 0.199 29.888 29.700 -0.018 0.000 0.933 145 E HN 0.801 nan 8.360 nan 0.000 0.453 146 G N 3.356 112.119 108.800 -0.062 0.000 2.234 146 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 146 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 146 G C 0.226 175.122 174.900 -0.007 0.000 0.987 146 G CA 0.485 45.565 45.100 -0.033 0.000 0.625 146 G HN 0.436 nan 8.290 nan 0.000 0.532 147 L N -0.516 120.686 121.223 -0.036 0.000 2.397 147 L HA 0.847 5.187 4.340 -0.000 0.000 0.266 147 L C 0.401 177.233 176.870 -0.063 0.000 1.040 147 L CA -1.263 53.621 54.840 0.073 0.000 0.800 147 L CB 1.238 43.341 42.059 0.074 0.000 1.324 147 L HN 0.189 nan 8.230 nan 0.000 0.469 148 H N -1.799 117.288 119.070 0.028 0.000 2.806 148 H HA 0.323 4.879 4.556 -0.000 0.000 0.367 148 H C -1.295 174.136 175.328 0.172 0.000 1.136 148 H CA -0.563 55.516 56.048 0.053 0.000 1.178 148 H CB 1.354 31.067 29.762 -0.080 0.000 1.718 148 H HN 0.270 nan 8.280 nan 0.000 0.540 149 Y N 2.180 122.593 120.300 0.188 0.000 2.411 149 Y HA 0.279 4.829 4.550 -0.000 0.000 0.333 149 Y C -0.073 176.013 175.900 0.310 0.000 1.186 149 Y CA 0.274 58.490 58.100 0.193 0.000 1.381 149 Y CB 0.581 39.114 38.460 0.121 0.000 1.273 149 Y HN 0.655 nan 8.280 nan 0.000 0.546 150 N N 7.169 125.646 118.700 -0.371 0.000 2.976 150 N HA 0.120 4.860 4.740 -0.000 0.000 0.249 150 N C -2.556 172.686 175.510 -0.448 0.000 1.258 150 N CA -1.188 51.711 53.050 -0.252 0.000 0.864 150 N CB 1.823 40.229 38.487 -0.134 0.000 1.551 150 N HN 0.318 nan 8.380 nan 0.000 0.607 151 P HA -0.149 nan 4.420 nan 0.000 0.217 151 P C 0.968 178.198 177.300 -0.117 0.000 1.148 151 P CA 1.161 64.038 63.100 -0.373 0.000 0.828 151 P CB 0.205 31.734 31.700 -0.284 0.000 0.783 152 Y N -0.958 119.319 120.300 -0.037 0.000 2.314 152 Y HA 0.059 4.609 4.550 -0.000 0.000 0.293 152 Y C 1.548 177.547 175.900 0.166 0.000 1.129 152 Y CA -0.325 57.806 58.100 0.052 0.000 1.201 152 Y CB -1.305 37.136 38.460 -0.032 0.000 0.999 152 Y HN -0.109 nan 8.280 nan 0.000 0.541 153 F N 4.238 124.269 119.950 0.134 0.000 2.443 153 F HA 0.332 4.859 4.527 -0.000 0.000 0.353 153 F C -2.219 173.646 175.800 0.110 0.000 1.101 153 F CA -3.346 54.746 58.000 0.154 0.000 1.226 153 F CB 0.607 39.649 39.000 0.071 0.000 1.140 153 F HN -0.200 nan 8.300 nan 0.000 0.557 154 P HA 0.206 nan 4.420 nan 0.000 0.271 154 P C 0.285 177.385 177.300 -0.333 0.000 1.233 154 P CA 0.865 63.723 63.100 -0.404 0.000 0.764 154 P CB 0.922 32.369 31.700 -0.422 0.000 0.825 155 G N 3.661 112.451 108.800 -0.016 0.000 2.238 155 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 155 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 155 G C 0.653 175.689 174.900 0.225 0.000 0.996 155 G CA 0.336 45.514 45.100 0.131 0.000 0.632 155 G HN 0.393 nan 8.290 nan 0.000 0.503 156 Q N -1.854 118.091 119.800 0.241 0.000 2.177 156 Q HA -0.224 4.116 4.340 -0.000 0.000 0.174 156 Q C 0.995 177.071 176.000 0.127 0.000 0.609 156 Q CA 2.602 58.439 55.803 0.056 0.000 1.453 156 Q CB -2.065 26.629 28.738 -0.074 0.000 1.591 156 Q HN 2.218 nan 8.270 nan 0.000 0.818 157 A N 0.311 123.312 122.820 0.301 0.000 2.412 157 A HA 0.650 4.970 4.320 -0.000 0.000 0.334 157 A C -0.198 177.443 177.584 0.095 0.000 1.419 157 A CA -0.479 51.691 52.037 0.222 0.000 0.930 157 A CB 0.257 19.386 19.000 0.214 0.000 1.149 157 A HN 0.351 nan 8.150 nan 0.000 0.515 158 I N 1.546 122.030 120.570 -0.144 0.000 3.062 158 I HA 0.595 4.765 4.170 -0.000 0.000 0.318 158 I C 1.206 177.231 176.117 -0.153 0.000 1.026 158 I CA -0.266 60.694 61.300 -0.568 0.000 1.096 158 I CB 1.985 39.605 38.000 -0.633 0.000 1.348 158 I HN 0.526 nan 8.210 nan 0.000 0.543 159 G N 3.780 112.483 108.800 -0.162 0.000 3.228 159 G HA2 0.182 4.142 3.960 -0.000 0.000 0.245 159 G HA3 0.182 4.142 3.960 -0.000 0.000 0.245 159 G C 0.074 174.957 174.900 -0.028 0.000 1.051 159 G CA -0.262 44.830 45.100 -0.013 0.000 0.809 159 G HN 0.465 nan 8.290 nan 0.000 0.531 160 M N 2.072 121.625 119.600 -0.077 0.000 2.180 160 M HA 0.746 5.226 4.480 -0.000 0.000 0.350 160 M C -0.151 175.981 176.300 -0.281 0.000 1.125 160 M CA -0.669 54.575 55.300 -0.093 0.000 1.031 160 M CB 1.571 34.181 32.600 0.016 0.000 1.623 160 M HN 0.006 nan 8.290 nan 0.000 0.451 161 A N 6.439 129.002 122.820 -0.429 0.000 2.401 161 A HA 0.536 4.856 4.320 -0.000 0.000 0.259 161 A C -2.418 174.920 177.584 -0.409 0.000 1.103 161 A CA -1.426 50.160 52.037 -0.751 0.000 0.789 161 A CB -0.608 18.109 19.000 -0.473 0.000 1.035 161 A HN 0.667 nan 8.150 nan 0.000 0.491 162 P HA -0.086 nan 4.420 nan 0.000 0.243 162 P C -1.649 175.605 177.300 -0.078 0.000 1.107 162 P CA -0.168 62.788 63.100 -0.239 0.000 0.848 162 P CB 0.060 31.569 31.700 -0.317 0.000 0.771 163 P HA -0.063 nan 4.420 nan 0.000 0.223 163 P C 0.361 177.538 177.300 -0.205 0.000 1.151 163 P CA 1.230 64.278 63.100 -0.087 0.000 0.787 163 P CB 0.230 31.922 31.700 -0.013 0.000 0.788 164 I N -2.196 118.281 120.570 -0.156 0.000 2.608 164 I HA 0.597 4.767 4.170 -0.000 0.000 0.295 164 I C -1.126 174.915 176.117 -0.127 0.000 1.049 164 I CA -1.763 59.386 61.300 -0.252 0.000 1.063 164 I CB 2.109 40.026 38.000 -0.137 0.000 1.248 164 I HN -0.167 nan 8.210 nan 0.000 0.424 165 Y N 1.817 122.110 120.300 -0.012 0.000 2.513 165 Y HA 0.498 5.048 4.550 -0.000 0.000 0.340 165 Y C -0.485 175.407 175.900 -0.013 0.000 1.055 165 Y CA -1.462 56.633 58.100 -0.008 0.000 1.020 165 Y CB 0.682 39.133 38.460 -0.016 0.000 1.301 165 Y HN 0.528 nan 8.280 nan 0.000 0.453 166 N N 3.387 122.222 118.700 0.225 0.000 1.960 166 N HA -0.187 4.553 4.740 -0.000 0.000 0.299 166 N C 0.290 175.892 175.510 0.153 0.000 1.267 166 N CA 1.871 55.007 53.050 0.144 0.000 0.802 166 N CB 0.142 38.689 38.487 0.099 0.000 1.031 166 N HN 1.053 nan 8.380 nan 0.000 0.490 167 E N -0.377 119.864 120.200 0.068 0.000 3.547 167 E HA -0.290 4.060 4.350 -0.000 0.000 0.300 167 E C 0.933 177.550 176.600 0.027 0.000 0.857 167 E CA 0.418 56.834 56.400 0.026 0.000 1.039 167 E CB -1.058 28.663 29.700 0.036 0.000 1.524 167 E HN 0.676 nan 8.360 nan 0.000 0.457 168 I N 0.735 121.334 120.570 0.048 0.000 2.874 168 I HA -0.178 3.992 4.170 -0.000 0.000 0.271 168 I C 0.996 177.047 176.117 -0.111 0.000 1.263 168 I CA 1.371 62.656 61.300 -0.024 0.000 1.443 168 I CB -0.023 37.721 38.000 -0.427 0.000 1.100 168 I HN 0.273 nan 8.210 nan 0.000 0.480 169 L N -2.408 118.720 121.223 -0.158 0.000 2.910 169 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 169 L C -1.792 174.935 176.870 -0.238 0.000 1.056 169 L CA -1.007 53.707 54.840 -0.209 0.000 1.006 169 L CB 1.512 43.391 42.059 -0.300 0.000 1.589 169 L HN -0.199 nan 8.230 nan 0.000 0.365 170 E N 0.182 120.225 120.200 -0.261 0.000 2.361 170 E HA 0.352 4.702 4.350 -0.000 0.000 0.270 170 E C -2.031 174.470 176.600 -0.165 0.000 0.911 170 E CA -0.428 55.854 56.400 -0.196 0.000 0.818 170 E CB 1.727 31.381 29.700 -0.077 0.000 1.332 170 E HN 0.443 nan 8.360 nan 0.000 0.402 171 Y N 1.706 121.999 120.300 -0.012 0.000 2.544 171 Y HA -0.035 4.515 4.550 -0.000 0.000 0.330 171 Y C 1.333 177.229 175.900 -0.007 0.000 1.136 171 Y CA -0.270 57.822 58.100 -0.013 0.000 1.417 171 Y CB 0.289 38.744 38.460 -0.009 0.000 1.229 171 Y HN 0.571 nan 8.280 nan 0.000 0.532 172 D N -0.533 119.949 120.400 0.137 0.000 2.358 172 D HA -0.151 4.489 4.640 -0.000 0.000 0.241 172 D C 0.616 176.955 176.300 0.066 0.000 1.094 172 D CA 0.618 54.664 54.000 0.078 0.000 0.907 172 D CB -0.239 40.595 40.800 0.056 0.000 0.893 172 D HN 0.656 nan 8.370 nan 0.000 0.528 173 D N -0.955 119.494 120.400 0.082 0.000 2.398 173 D HA 0.123 4.763 4.640 -0.000 0.000 0.210 173 D C 1.514 177.841 176.300 0.045 0.000 1.094 173 D CA 0.275 54.300 54.000 0.042 0.000 0.839 173 D CB -0.163 40.644 40.800 0.011 0.000 0.963 173 D HN 0.233 nan 8.370 nan 0.000 0.506 174 G N 0.177 109.022 108.800 0.074 0.000 2.130 174 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 174 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 174 G C 0.116 175.064 174.900 0.080 0.000 0.999 174 G CA 0.172 45.312 45.100 0.066 0.000 0.686 174 G HN 0.399 nan 8.290 nan 0.000 0.515 175 T N 1.764 116.392 114.554 0.124 0.000 2.856 175 T HA 0.486 4.836 4.350 -0.000 0.000 0.292 175 T C -2.088 172.735 174.700 0.206 0.000 0.980 175 T CA -0.758 61.417 62.100 0.125 0.000 1.091 175 T CB 1.553 70.435 68.868 0.023 0.000 0.936 175 T HN 0.008 nan 8.240 nan 0.000 0.503 176 P HA 0.142 nan 4.420 nan 0.000 0.257 176 P C -0.189 177.224 177.300 0.188 0.000 1.269 176 P CA -0.082 63.096 63.100 0.130 0.000 1.122 176 P CB -0.195 31.559 31.700 0.091 0.000 1.285 177 A N 3.237 126.160 122.820 0.171 0.000 2.558 177 A HA 0.073 4.393 4.320 -0.000 0.000 0.235 177 A C 1.099 178.741 177.584 0.097 0.000 1.677 177 A CA 0.082 52.191 52.037 0.120 0.000 1.531 177 A CB -1.353 17.593 19.000 -0.090 0.000 0.841 177 A HN 0.487 nan 8.150 nan 0.000 0.631 178 T N -3.259 111.375 114.554 0.133 0.000 2.813 178 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 178 T C 1.243 176.013 174.700 0.117 0.000 1.036 178 T CA -0.070 62.096 62.100 0.110 0.000 1.044 178 T CB 0.645 69.578 68.868 0.108 0.000 0.993 178 T HN 0.394 nan 8.240 nan 0.000 0.535 179 M N 1.645 121.306 119.600 0.100 0.000 2.126 179 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 179 M C 2.531 178.892 176.300 0.101 0.000 1.073 179 M CA 2.776 58.126 55.300 0.084 0.000 1.103 179 M CB -0.805 31.841 32.600 0.077 0.000 1.284 179 M HN 0.968 nan 8.290 nan 0.000 0.420 180 S N -0.318 115.460 115.700 0.130 0.000 2.420 180 S HA -0.261 4.209 4.470 -0.000 0.000 0.237 180 S C 1.660 176.418 174.600 0.264 0.000 1.023 180 S CA 1.703 60.036 58.200 0.221 0.000 0.991 180 S CB -0.649 62.724 63.200 0.287 0.000 0.792 180 S HN 0.668 nan 8.310 nan 0.000 0.488 181 Q N 1.290 121.211 119.800 0.202 0.000 2.172 181 Q HA 0.166 4.506 4.340 -0.000 0.000 0.200 181 Q C 1.724 177.867 176.000 0.239 0.000 0.964 181 Q CA 1.388 57.309 55.803 0.196 0.000 0.855 181 Q CB -0.508 28.341 28.738 0.185 0.000 0.918 181 Q HN 0.740 nan 8.270 nan 0.000 0.444 182 I N -0.059 120.664 120.570 0.254 0.000 2.130 182 I HA -0.175 3.995 4.170 -0.000 0.000 0.232 182 I C 2.065 178.313 176.117 0.218 0.000 1.064 182 I CA 0.885 62.350 61.300 0.276 0.000 1.338 182 I CB -0.685 37.401 38.000 0.143 0.000 1.084 182 I HN 0.249 nan 8.210 nan 0.000 0.404 183 A N 0.515 123.421 122.820 0.144 0.000 2.159 183 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 183 A C 2.298 180.128 177.584 0.409 0.000 1.163 183 A CA 1.801 53.904 52.037 0.110 0.000 0.664 183 A CB -0.603 18.250 19.000 -0.244 0.000 0.803 183 A HN 0.370 nan 8.150 nan 0.000 0.470 184 K N -0.281 120.386 120.400 0.444 0.000 2.020 184 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 184 K C 1.286 178.100 176.600 0.356 0.000 1.038 184 K CA 1.334 57.879 56.287 0.430 0.000 0.947 184 K CB -0.425 32.220 32.500 0.241 0.000 0.744 184 K HN 0.384 nan 8.250 nan 0.000 0.442 185 D N 1.129 121.665 120.400 0.227 0.000 2.116 185 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 185 D C 1.849 178.272 176.300 0.205 0.000 0.998 185 D CA 1.114 55.205 54.000 0.151 0.000 0.836 185 D CB -0.241 40.569 40.800 0.018 0.000 0.951 185 D HN 0.078 nan 8.370 nan 0.000 0.449 186 V N 0.238 120.286 119.914 0.223 0.000 2.515 186 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 186 V C 2.408 178.668 176.094 0.277 0.000 1.058 186 V CA 1.380 63.825 62.300 0.242 0.000 1.064 186 V CB -0.235 31.701 31.823 0.188 0.000 0.675 186 V HN 0.261 nan 8.190 nan 0.000 0.461 187 C N -0.402 119.065 119.300 0.277 0.000 2.466 187 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 187 C C 2.811 177.847 174.990 0.077 0.000 1.288 187 C CA 1.662 60.800 59.018 0.200 0.000 1.722 187 C CB -1.104 26.866 27.740 0.384 0.000 2.017 187 C HN 0.645 nan 8.230 nan 0.000 0.488 188 T N 0.699 115.376 114.554 0.204 0.000 2.803 188 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 188 T C 1.397 176.130 174.700 0.056 0.000 1.052 188 T CA 1.609 63.777 62.100 0.114 0.000 1.136 188 T CB -0.363 68.642 68.868 0.228 0.000 0.864 188 T HN 0.556 nan 8.240 nan 0.000 0.467 189 F N 1.871 121.822 119.950 0.002 0.000 2.039 189 F HA 0.072 4.599 4.527 -0.000 0.000 0.294 189 F C 1.875 177.703 175.800 0.047 0.000 1.130 189 F CA 0.961 58.982 58.000 0.035 0.000 1.189 189 F CB -0.696 38.351 39.000 0.079 0.000 0.983 189 F HN -0.003 nan 8.300 nan 0.000 0.471 190 L N 0.281 121.502 121.223 -0.004 0.000 2.456 190 L HA -0.261 4.079 4.340 -0.000 0.000 0.225 190 L C 2.382 179.106 176.870 -0.243 0.000 1.142 190 L CA 1.189 55.923 54.840 -0.175 0.000 0.796 190 L CB -0.783 41.251 42.059 -0.042 0.000 0.920 190 L HN 0.224 nan 8.230 nan 0.000 0.446 191 R N -0.108 120.249 120.500 -0.238 0.000 2.033 191 R HA -0.168 4.172 4.340 -0.000 0.000 0.219 191 R C 1.996 178.129 176.300 -0.280 0.000 1.223 191 R CA 1.367 57.297 56.100 -0.282 0.000 0.971 191 R CB -1.319 28.734 30.300 -0.412 0.000 0.855 191 R HN 0.248 nan 8.270 nan 0.000 0.452 192 W N 1.560 122.582 121.300 -0.463 0.000 2.269 192 W HA -0.383 4.277 4.660 -0.000 0.000 0.336 192 W C 1.969 178.232 176.519 -0.426 0.000 1.333 192 W CA 3.594 60.685 57.345 -0.424 0.000 1.299 192 W CB -1.013 28.210 29.460 -0.396 0.000 1.126 192 W HN 0.344 nan 8.180 nan 0.000 0.474 193 A N 0.343 122.872 122.820 -0.485 0.000 1.948 193 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 193 A C 2.047 179.188 177.584 -0.738 0.000 1.177 193 A CA 2.863 54.430 52.037 -0.783 0.000 0.636 193 A CB -1.610 16.960 19.000 -0.716 0.000 0.815 193 A HN 0.721 nan 8.150 nan 0.000 0.449 194 A N -0.649 121.841 122.820 -0.550 0.000 2.206 194 A HA 0.241 4.561 4.320 -0.000 0.000 0.211 194 A C 0.679 178.040 177.584 -0.371 0.000 1.158 194 A CA 1.041 52.788 52.037 -0.483 0.000 0.761 194 A CB -0.316 18.533 19.000 -0.252 0.000 0.801 194 A HN 0.805 nan 8.150 nan 0.000 0.473 195 E N -2.802 117.142 120.200 -0.426 0.000 2.626 195 E HA 0.122 4.472 4.350 -0.000 0.000 0.345 195 E C -2.571 173.814 176.600 -0.359 0.000 1.060 195 E CA -1.178 55.042 56.400 -0.299 0.000 0.808 195 E CB -0.471 29.154 29.700 -0.125 0.000 1.366 195 E HN 0.028 nan 8.360 nan 0.000 0.399 196 P HA -0.344 nan 4.420 nan 0.000 0.218 196 P C 1.472 178.655 177.300 -0.195 0.000 1.154 196 P CA 2.153 64.819 63.100 -0.724 0.000 0.872 196 P CB 0.116 31.339 31.700 -0.795 0.000 0.790 197 E N -0.723 119.396 120.200 -0.136 0.000 2.065 197 E HA -0.380 3.970 4.350 -0.000 0.000 0.201 197 E C 1.715 178.351 176.600 0.060 0.000 1.016 197 E CA 1.621 58.004 56.400 -0.029 0.000 0.818 197 E CB -1.765 27.906 29.700 -0.049 0.000 0.749 197 E HN 0.379 nan 8.360 nan 0.000 0.453 198 H N 2.378 121.409 119.070 -0.065 0.000 1.461 198 H HA -0.311 4.245 4.556 -0.000 0.000 0.092 198 H C 1.401 176.744 175.328 0.025 0.000 1.229 198 H CA 3.231 59.264 56.048 -0.025 0.000 1.897 198 H CB -0.975 28.767 29.762 -0.033 0.000 2.253 198 H HN 0.296 nan 8.280 nan 0.000 0.959 199 D N 0.387 121.004 120.400 0.362 0.000 2.137 199 D HA -0.189 4.451 4.640 -0.000 0.000 0.189 199 D C 2.543 178.902 176.300 0.098 0.000 0.998 199 D CA 1.932 56.093 54.000 0.269 0.000 0.839 199 D CB -0.647 40.335 40.800 0.302 0.000 0.962 199 D HN 0.594 nan 8.370 nan 0.000 0.446 200 Q N 0.156 120.006 119.800 0.084 0.000 2.135 200 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 200 Q C 2.202 178.203 176.000 0.002 0.000 0.981 200 Q CA 1.475 57.302 55.803 0.040 0.000 0.856 200 Q CB 0.021 28.781 28.738 0.037 0.000 0.902 200 Q HN 0.154 nan 8.270 nan 0.000 0.425 201 R N 0.300 120.787 120.500 -0.021 0.000 2.096 201 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 201 R C 1.899 178.158 176.300 -0.067 0.000 1.139 201 R CA 2.163 58.228 56.100 -0.058 0.000 0.952 201 R CB 0.010 30.250 30.300 -0.100 0.000 0.854 201 R HN 0.142 nan 8.270 nan 0.000 0.436 202 K N -0.479 119.870 120.400 -0.085 0.000 2.137 202 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 202 K C 2.280 178.866 176.600 -0.023 0.000 1.052 202 K CA 0.946 57.192 56.287 -0.069 0.000 0.961 202 K CB -0.122 32.324 32.500 -0.091 0.000 0.741 202 K HN 0.143 nan 8.250 nan 0.000 0.452 203 R N 1.134 121.632 120.500 -0.002 0.000 2.083 203 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 203 R C 2.159 178.459 176.300 -0.001 0.000 1.137 203 R CA 1.647 57.752 56.100 0.008 0.000 0.951 203 R CB -0.127 30.184 30.300 0.020 0.000 0.851 203 R HN 0.141 nan 8.270 nan 0.000 0.434 204 M N -0.458 119.139 119.600 -0.006 0.000 2.059 204 M HA -0.085 4.395 4.480 -0.000 0.000 0.259 204 M C 2.420 178.712 176.300 -0.012 0.000 1.072 204 M CA 1.890 57.185 55.300 -0.008 0.000 1.117 204 M CB -0.756 31.837 32.600 -0.012 0.000 1.320 204 M HN 0.429 nan 8.290 nan 0.000 0.408 205 G N 0.820 109.608 108.800 -0.021 0.000 2.596 205 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.223 205 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.223 205 G C 1.376 176.268 174.900 -0.014 0.000 1.120 205 G CA 1.425 46.511 45.100 -0.022 0.000 0.752 205 G HN 0.307 nan 8.290 nan 0.000 0.596 206 L N 0.543 121.761 121.223 -0.010 0.000 1.925 206 L HA 0.052 4.392 4.340 -0.000 0.000 0.215 206 L C 2.870 179.738 176.870 -0.004 0.000 1.082 206 L CA 2.424 57.261 54.840 -0.004 0.000 0.764 206 L CB -0.747 41.312 42.059 0.000 0.000 0.887 206 L HN 0.186 nan 8.230 nan 0.000 0.432 207 K N -0.798 119.601 120.400 -0.002 0.000 2.117 207 K HA -0.321 3.999 4.320 -0.000 0.000 0.215 207 K C 2.102 178.700 176.600 -0.003 0.000 1.053 207 K CA 2.235 58.521 56.287 -0.002 0.000 0.935 207 K CB -0.653 31.846 32.500 -0.001 0.000 0.719 207 K HN 0.459 nan 8.250 nan 0.000 0.460 208 M N 1.395 120.992 119.600 -0.005 0.000 2.065 208 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 208 M C 2.027 178.325 176.300 -0.004 0.000 1.069 208 M CA 1.689 56.986 55.300 -0.005 0.000 1.110 208 M CB -0.575 32.020 32.600 -0.009 0.000 1.328 208 M HN 0.233 nan 8.290 nan 0.000 0.405 209 L N 0.053 121.272 121.223 -0.005 0.000 2.012 209 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 209 L C 2.579 179.447 176.870 -0.002 0.000 1.073 209 L CA 1.244 56.082 54.840 -0.004 0.000 0.748 209 L CB -0.641 41.415 42.059 -0.005 0.000 0.891 209 L HN 0.393 nan 8.230 nan 0.000 0.431 210 L N -0.729 120.492 121.223 -0.002 0.000 2.046 210 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 210 L C 2.516 179.386 176.870 0.000 0.000 1.077 210 L CA 1.045 55.884 54.840 -0.001 0.000 0.747 210 L CB -0.328 41.730 42.059 -0.002 0.000 0.896 210 L HN 0.275 nan 8.230 nan 0.000 0.432 211 I N -0.983 119.588 120.570 0.001 0.000 2.353 211 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 211 I C 2.755 178.875 176.117 0.006 0.000 1.119 211 I CA 1.217 62.519 61.300 0.003 0.000 1.417 211 I CB -1.039 36.963 38.000 0.003 0.000 1.078 211 I HN 0.191 nan 8.210 nan 0.000 0.421 212 S N 0.615 116.317 115.700 0.005 0.000 2.399 212 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 212 S C 2.183 176.789 174.600 0.010 0.000 1.022 212 S CA 1.353 59.558 58.200 0.007 0.000 0.983 212 S CB -0.027 63.175 63.200 0.003 0.000 0.803 212 S HN 0.475 nan 8.310 nan 0.000 0.480 213 A N 1.471 124.294 122.820 0.006 0.000 1.855 213 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 213 A C 2.120 179.710 177.584 0.009 0.000 1.191 213 A CA 1.571 53.611 52.037 0.004 0.000 0.613 213 A CB -1.034 17.965 19.000 -0.001 0.000 0.829 213 A HN 0.561 nan 8.150 nan 0.000 0.442 214 L N -0.677 120.550 121.223 0.008 0.000 1.989 214 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 214 L C 2.187 179.070 176.870 0.022 0.000 1.071 214 L CA 2.076 56.921 54.840 0.010 0.000 0.749 214 L CB -0.667 41.394 42.059 0.005 0.000 0.890 214 L HN 0.303 nan 8.230 nan 0.000 0.431 215 L N -0.645 120.592 121.223 0.023 0.000 2.046 215 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 215 L C 2.415 179.314 176.870 0.048 0.000 1.077 215 L CA 2.419 57.278 54.840 0.032 0.000 0.747 215 L CB -1.528 40.545 42.059 0.024 0.000 0.896 215 L HN 0.404 nan 8.230 nan 0.000 0.432 216 T N -0.515 114.067 114.554 0.046 0.000 2.684 216 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 216 T C 2.019 176.783 174.700 0.106 0.000 1.036 216 T CA 1.740 63.880 62.100 0.067 0.000 1.148 216 T CB -0.194 68.704 68.868 0.051 0.000 0.863 216 T HN 0.400 nan 8.240 nan 0.000 0.436 217 S N 1.351 117.099 115.700 0.081 0.000 2.354 217 S HA -0.059 4.411 4.470 -0.000 0.000 0.219 217 S C 2.049 176.736 174.600 0.145 0.000 1.035 217 S CA 1.120 59.379 58.200 0.098 0.000 1.037 217 S CB -0.757 62.466 63.200 0.040 0.000 0.956 217 S HN 0.330 nan 8.310 nan 0.000 0.428 218 L N 1.185 122.466 121.223 0.096 0.000 2.011 218 L HA -0.249 4.091 4.340 -0.000 0.000 0.225 218 L C 2.355 179.327 176.870 0.171 0.000 1.084 218 L CA 1.547 56.452 54.840 0.108 0.000 0.791 218 L CB -0.756 41.342 42.059 0.065 0.000 0.898 218 L HN 0.327 nan 8.230 nan 0.000 0.440 219 L N -2.207 119.096 121.223 0.133 0.000 2.131 219 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 219 L C 2.540 179.469 176.870 0.099 0.000 1.092 219 L CA 1.033 55.937 54.840 0.107 0.000 0.759 219 L CB -0.697 41.399 42.059 0.062 0.000 0.903 219 L HN 0.251 nan 8.230 nan 0.000 0.435 220 Y N -0.021 120.323 120.300 0.074 0.000 2.128 220 Y HA -0.375 4.175 4.550 -0.000 0.000 0.284 220 Y C 2.701 178.662 175.900 0.102 0.000 1.154 220 Y CA 1.753 59.888 58.100 0.059 0.000 1.149 220 Y CB -0.493 37.998 38.460 0.052 0.000 0.976 220 Y HN 0.117 nan 8.280 nan 0.000 0.505 221 Y N 0.412 120.831 120.300 0.199 0.000 2.030 221 Y HA -0.405 4.145 4.550 -0.000 0.000 0.274 221 Y C 2.389 178.341 175.900 0.086 0.000 1.153 221 Y CA 2.479 60.668 58.100 0.148 0.000 1.115 221 Y CB -0.843 37.676 38.460 0.098 0.000 0.969 221 Y HN 0.184 nan 8.280 nan 0.000 0.488 222 M N 0.200 119.840 119.600 0.066 0.000 2.144 222 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 222 M C 2.267 178.551 176.300 -0.027 0.000 1.067 222 M CA 2.008 57.311 55.300 0.005 0.000 1.095 222 M CB -0.456 32.204 32.600 0.099 0.000 1.365 222 M HN 0.119 nan 8.290 nan 0.000 0.406 223 K N 0.610 120.950 120.400 -0.099 0.000 2.097 223 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 223 K C 1.992 178.519 176.600 -0.123 0.000 1.050 223 K CA 1.393 57.591 56.287 -0.148 0.000 0.938 223 K CB -0.040 32.254 32.500 -0.344 0.000 0.718 223 K HN 0.267 nan 8.250 nan 0.000 0.442 224 R N -0.217 120.159 120.500 -0.208 0.000 2.055 224 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 224 R C 2.338 178.617 176.300 -0.035 0.000 1.135 224 R CA 1.438 57.476 56.100 -0.102 0.000 0.959 224 R CB -1.350 28.906 30.300 -0.074 0.000 0.854 224 R HN 0.426 nan 8.270 nan 0.000 0.431 225 H N 1.878 120.763 119.070 -0.308 0.000 2.272 225 H HA -0.170 4.386 4.556 -0.000 0.000 0.289 225 H C 1.798 177.051 175.328 -0.124 0.000 1.100 225 H CA 2.240 58.094 56.048 -0.324 0.000 1.209 225 H CB 0.122 29.573 29.762 -0.519 0.000 1.348 225 H HN -0.097 nan 8.280 nan 0.000 0.481 226 K N -0.415 119.881 120.400 -0.172 0.000 2.026 226 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 226 K C 2.370 178.888 176.600 -0.137 0.000 1.048 226 K CA 1.409 57.578 56.287 -0.196 0.000 0.929 226 K CB -0.926 31.564 32.500 -0.018 0.000 0.713 226 K HN 0.444 nan 8.250 nan 0.000 0.439 227 W N 2.206 123.405 121.300 -0.169 0.000 2.465 227 W HA -0.153 4.507 4.660 -0.000 0.000 0.268 227 W C 2.472 178.923 176.519 -0.113 0.000 1.242 227 W CA 1.608 58.877 57.345 -0.127 0.000 1.248 227 W CB -0.788 28.604 29.460 -0.113 0.000 1.118 227 W HN 0.226 nan 8.180 nan 0.000 0.587 228 S N -0.013 115.708 115.700 0.035 0.000 2.390 228 S HA -0.344 4.126 4.470 -0.000 0.000 0.234 228 S C 1.872 176.444 174.600 -0.047 0.000 1.063 228 S CA 2.115 60.313 58.200 -0.002 0.000 1.108 228 S CB -1.380 61.796 63.200 -0.041 0.000 0.975 228 S HN 0.094 nan 8.310 nan 0.000 0.442 229 V N 1.933 121.774 119.914 -0.122 0.000 2.313 229 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 229 V C 2.531 178.549 176.094 -0.127 0.000 1.070 229 V CA 2.334 64.552 62.300 -0.137 0.000 1.057 229 V CB -0.714 30.994 31.823 -0.191 0.000 0.653 229 V HN 0.529 nan 8.190 nan 0.000 0.450 230 L N -1.364 119.761 121.223 -0.164 0.000 2.446 230 L HA 0.023 4.362 4.340 -0.000 0.000 0.219 230 L C 2.479 179.340 176.870 -0.016 0.000 1.116 230 L CA 0.595 55.351 54.840 -0.141 0.000 0.844 230 L CB -0.220 41.656 42.059 -0.306 0.000 0.970 230 L HN 0.237 nan 8.230 nan 0.000 0.457 231 K N -0.131 120.292 120.400 0.038 0.000 2.021 231 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 231 K C 2.237 178.859 176.600 0.037 0.000 1.047 231 K CA 1.549 57.879 56.287 0.072 0.000 0.943 231 K CB -0.422 32.138 32.500 0.100 0.000 0.725 231 K HN 0.290 nan 8.250 nan 0.000 0.439 232 S N 1.076 116.788 115.700 0.020 0.000 2.474 232 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 232 S C 1.157 175.759 174.600 0.002 0.000 0.997 232 S CA 0.000 58.208 58.200 0.013 0.000 0.949 232 S CB -0.263 62.941 63.200 0.008 0.000 0.766 232 S HN 0.178 nan 8.310 nan 0.000 0.517 233 R N 2.034 122.528 120.500 -0.010 0.000 2.619 233 R HA 0.056 4.396 4.340 -0.000 0.000 0.268 233 R C -0.698 175.599 176.300 -0.005 0.000 0.990 233 R CA 0.812 56.902 56.100 -0.017 0.000 1.092 233 R CB 0.234 30.514 30.300 -0.034 0.000 0.935 233 R HN 0.344 nan 8.270 nan 0.000 0.415 234 K N 4.772 125.168 120.400 -0.006 0.000 2.422 234 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 234 K C -0.801 175.800 176.600 0.002 0.000 0.933 234 K CA -0.738 55.550 56.287 0.002 0.000 0.798 234 K CB 2.086 34.588 32.500 0.004 0.000 1.238 234 K HN 0.584 nan 8.250 nan 0.000 0.428 235 M N -0.250 119.356 119.600 0.010 0.000 2.618 235 M HA 0.876 5.356 4.480 -0.000 0.000 0.281 235 M C -1.687 174.632 176.300 0.031 0.000 1.267 235 M CA -1.030 54.280 55.300 0.017 0.000 0.845 235 M CB 2.509 35.118 32.600 0.016 0.000 1.732 235 M HN 0.569 nan 8.290 nan 0.000 0.461 236 A N 1.161 124.008 122.820 0.046 0.000 2.566 236 A HA 0.613 4.933 4.320 -0.000 0.000 0.297 236 A C -2.420 175.232 177.584 0.113 0.000 1.059 236 A CA -0.539 51.538 52.037 0.068 0.000 0.691 236 A CB 1.311 20.334 19.000 0.039 0.000 1.282 236 A HN 0.914 nan 8.150 nan 0.000 0.401 237 Y N 2.368 122.665 120.300 -0.005 0.000 2.425 237 Y HA 0.564 5.114 4.550 -0.000 0.000 0.347 237 Y C 0.367 176.264 175.900 -0.005 0.000 0.976 237 Y CA -0.253 57.844 58.100 -0.005 0.000 1.190 237 Y CB 0.581 39.039 38.460 -0.004 0.000 1.136 237 Y HN 0.573 nan 8.280 nan 0.000 0.517 238 R N 7.981 128.288 120.500 -0.322 0.000 2.860 238 R HA 0.261 4.601 4.340 -0.000 0.000 0.282 238 R C -2.215 173.806 176.300 -0.464 0.000 1.408 238 R CA -1.657 54.237 56.100 -0.345 0.000 1.636 238 R CB 0.187 30.395 30.300 -0.154 0.000 1.187 238 R HN 0.607 nan 8.270 nan 0.000 0.611 239 P HA 0.098 nan 4.420 nan 0.000 0.273 239 P C -2.360 174.791 177.300 -0.248 0.000 1.258 239 P CA -0.708 62.071 63.100 -0.535 0.000 0.802 239 P CB 0.001 31.363 31.700 -0.562 0.000 1.040 240 P HA 0.409 nan 4.420 nan 0.000 0.286 240 P C -1.520 175.740 177.300 -0.067 0.000 1.261 240 P CA -0.371 62.678 63.100 -0.085 0.000 0.821 240 P CB 2.004 33.672 31.700 -0.052 0.000 1.013 241 K N 0.000 120.368 120.400 -0.053 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 241 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543