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 2uzj_1_B DATA FIRST_RESID 1 DATA SEQUENCE QPVVKSLLDS KGIHYNQGNP YNLLTPVIEK VKPGEQSFVG QHAATGCVAT DATA SEQUENCE ATAQIMKYHN YPNKGLKDYT YTLSSNNPYF NHPKNLFAAI STRQYNWNNI DATA SEQUENCE LPTYSGRESN VQKMAISELM ADVGISVDMD YGPSSGSAGS SRVQRALKEN DATA SEQUENCE FGYNQSVHQI NRSDFSKQDW EAQIDKELSQ NQPVYYQGVG KVGGHAFVID DATA SEQUENCE GADGRNFYHV NWGWGGVSDG FFRLDALNPS ALGXXXXXXG FNGYQSAVVG DATA SEQUENCE IKP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 2 P HA 0.234 nan 4.420 nan 0.000 0.274 2 P C -0.804 176.463 177.300 -0.055 0.000 1.237 2 P CA -0.598 62.478 63.100 -0.041 0.000 0.793 2 P CB 0.605 32.285 31.700 -0.033 0.000 0.977 3 V N 1.808 121.684 119.914 -0.063 0.000 2.673 3 V HA 0.021 4.141 4.120 -0.000 0.000 0.303 3 V C 0.294 176.353 176.094 -0.058 0.000 1.046 3 V CA 0.275 62.530 62.300 -0.075 0.000 1.126 3 V CB 0.680 32.453 31.823 -0.083 0.000 0.934 3 V HN 0.208 nan 8.190 nan 0.000 0.487 4 V N 6.231 126.112 119.914 -0.056 0.000 2.350 4 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 4 V C 0.276 176.350 176.094 -0.033 0.000 1.014 4 V CA -1.034 61.241 62.300 -0.042 0.000 0.831 4 V CB 1.255 33.053 31.823 -0.041 0.000 1.000 4 V HN 0.835 nan 8.190 nan 0.000 0.433 5 K N 1.966 122.345 120.400 -0.035 0.000 2.319 5 K HA 0.199 4.519 4.320 -0.000 0.000 0.265 5 K C 0.746 177.298 176.600 -0.080 0.000 1.000 5 K CA -0.023 56.242 56.287 -0.038 0.000 0.943 5 K CB 0.531 33.010 32.500 -0.035 0.000 0.950 5 K HN 0.656 nan 8.250 nan 0.000 0.485 6 S N 2.539 118.139 115.700 -0.167 0.000 2.998 6 S HA -0.078 4.392 4.470 -0.000 0.000 0.348 6 S C 1.309 175.806 174.600 -0.170 0.000 1.210 6 S CA -0.255 57.772 58.200 -0.287 0.000 1.118 6 S CB -0.203 62.601 63.200 -0.660 0.000 0.832 6 S HN 0.507 nan 8.310 nan 0.000 0.516 7 L N 5.494 126.614 121.223 -0.171 0.000 2.056 7 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 7 L C 2.322 179.132 176.870 -0.100 0.000 1.078 7 L CA 1.248 55.984 54.840 -0.174 0.000 0.749 7 L CB -0.455 41.309 42.059 -0.491 0.000 0.901 7 L HN 0.672 nan 8.230 nan 0.000 0.433 8 L N -0.537 120.576 121.223 -0.184 0.000 2.056 8 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 8 L C 2.216 178.987 176.870 -0.166 0.000 1.078 8 L CA 1.014 55.761 54.840 -0.154 0.000 0.749 8 L CB -0.679 41.248 42.059 -0.221 0.000 0.901 8 L HN 0.266 nan 8.230 nan 0.000 0.433 9 D N -0.148 120.173 120.400 -0.132 0.000 2.144 9 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 9 D C 2.386 178.675 176.300 -0.018 0.000 0.984 9 D CA 1.671 55.644 54.000 -0.045 0.000 0.834 9 D CB -0.155 40.620 40.800 -0.042 0.000 0.955 9 D HN 0.319 nan 8.370 nan 0.000 0.465 10 S N -0.066 115.619 115.700 -0.025 0.000 2.442 10 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 10 S C 1.429 176.030 174.600 0.002 0.000 1.007 10 S CA 0.811 59.012 58.200 0.001 0.000 0.965 10 S CB -0.090 63.121 63.200 0.019 0.000 0.773 10 S HN 0.187 nan 8.310 nan 0.000 0.504 11 K N 0.268 120.664 120.400 -0.008 0.000 2.387 11 K HA 0.295 4.615 4.320 -0.000 0.000 0.203 11 K C 0.990 177.562 176.600 -0.047 0.000 1.030 11 K CA 0.342 56.607 56.287 -0.037 0.000 1.099 11 K CB 0.480 32.946 32.500 -0.058 0.000 0.863 11 K HN 0.482 nan 8.250 nan 0.000 0.529 12 G N 2.515 111.291 108.800 -0.041 0.000 2.198 12 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 12 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 12 G C 0.066 174.871 174.900 -0.157 0.000 1.025 12 G CA -0.031 45.079 45.100 0.017 0.000 0.769 12 G HN 0.300 nan 8.290 nan 0.000 0.507 13 I N 1.724 122.026 120.570 -0.448 0.000 2.337 13 I HA 0.318 4.487 4.170 -0.000 0.000 0.291 13 I C 0.159 175.758 176.117 -0.863 0.000 1.046 13 I CA -0.361 60.621 61.300 -0.530 0.000 1.324 13 I CB 0.528 38.275 38.000 -0.422 0.000 1.409 13 I HN 0.136 nan 8.210 nan 0.000 0.494 14 H N 6.876 125.892 119.070 -0.090 0.000 3.021 14 H HA 0.296 4.852 4.556 -0.000 0.000 0.293 14 H C -1.079 174.396 175.328 0.244 0.000 1.244 14 H CA -0.390 55.688 56.048 0.050 0.000 1.596 14 H CB 0.411 30.246 29.762 0.121 0.000 1.720 14 H HN 0.491 nan 8.280 nan 0.000 0.537 15 Y N 1.227 121.576 120.300 0.083 0.000 2.432 15 Y HA 0.221 4.771 4.550 -0.000 0.000 0.322 15 Y C 0.915 176.626 175.900 -0.315 0.000 1.246 15 Y CA -0.638 57.333 58.100 -0.214 0.000 1.268 15 Y CB 1.616 39.913 38.460 -0.272 0.000 1.276 15 Y HN 0.439 nan 8.280 nan 0.000 0.499 16 N N -0.644 117.655 118.700 -0.669 0.000 3.439 16 N HA 0.213 4.953 4.740 -0.000 0.000 0.343 16 N C -0.504 174.810 175.510 -0.328 0.000 1.597 16 N CA -0.355 52.542 53.050 -0.253 0.000 0.733 16 N CB 1.603 40.138 38.487 0.080 0.000 1.973 16 N HN 0.651 nan 8.380 nan 0.000 0.646 17 Q N -0.848 118.972 119.800 0.033 0.000 2.214 17 Q HA 0.334 4.674 4.340 -0.000 0.000 0.229 17 Q C 0.617 176.731 176.000 0.190 0.000 0.835 17 Q CA -0.259 55.611 55.803 0.112 0.000 0.953 17 Q CB 1.594 30.431 28.738 0.166 0.000 1.131 17 Q HN 0.576 nan 8.270 nan 0.000 0.501 18 G N 0.858 109.808 108.800 0.250 0.000 2.849 18 G HA2 0.085 4.045 3.960 -0.000 0.000 0.174 18 G HA3 0.085 4.045 3.960 -0.000 0.000 0.174 18 G C -0.289 174.740 174.900 0.216 0.000 1.370 18 G CA -0.460 44.771 45.100 0.218 0.000 1.040 18 G HN 0.068 nan 8.290 nan 0.000 0.582 19 N N 1.169 119.944 118.700 0.125 0.000 2.492 19 N HA 0.098 4.838 4.740 -0.000 0.000 0.260 19 N C -1.567 173.888 175.510 -0.092 0.000 1.215 19 N CA -0.988 52.064 53.050 0.004 0.000 0.923 19 N CB 1.759 40.254 38.487 0.014 0.000 1.092 19 N HN 0.042 nan 8.380 nan 0.000 0.448 20 P HA 0.051 nan 4.420 nan 0.000 0.255 20 P C 0.456 177.458 177.300 -0.495 0.000 1.248 20 P CA 0.401 63.255 63.100 -0.409 0.000 0.807 20 P CB -0.075 31.355 31.700 -0.450 0.000 1.150 21 Y N 2.298 122.438 120.300 -0.266 0.000 2.241 21 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 21 Y C 2.001 177.784 175.900 -0.195 0.000 1.166 21 Y CA 1.509 59.443 58.100 -0.277 0.000 1.203 21 Y CB -1.187 37.161 38.460 -0.188 0.000 0.977 21 Y HN 0.160 nan 8.280 nan 0.000 0.529 22 N N 0.208 118.897 118.700 -0.019 0.000 2.276 22 N HA 0.006 4.746 4.740 -0.000 0.000 0.212 22 N C 0.804 176.118 175.510 -0.325 0.000 1.127 22 N CA 0.223 53.237 53.050 -0.061 0.000 0.834 22 N CB -0.820 37.696 38.487 0.048 0.000 1.014 22 N HN 0.383 nan 8.380 nan 0.000 0.491 23 L N -0.425 120.569 121.223 -0.382 0.000 2.353 23 L HA 0.037 4.377 4.340 -0.000 0.000 0.220 23 L C 1.316 177.852 176.870 -0.557 0.000 1.133 23 L CA 0.993 55.480 54.840 -0.588 0.000 0.798 23 L CB -0.085 41.778 42.059 -0.326 0.000 0.922 23 L HN 0.211 nan 8.230 nan 0.000 0.445 24 L N -1.282 119.766 121.223 -0.292 0.000 2.959 24 L HA 0.143 4.482 4.340 -0.000 0.000 0.259 24 L C 0.982 177.805 176.870 -0.078 0.000 1.185 24 L CA -0.328 54.437 54.840 -0.124 0.000 0.998 24 L CB 0.139 42.152 42.059 -0.077 0.000 1.337 24 L HN 0.187 nan 8.230 nan 0.000 0.555 25 T N -2.354 112.144 114.554 -0.094 0.000 2.813 25 T HA 0.299 4.649 4.350 -0.000 0.000 0.297 25 T C -2.473 172.182 174.700 -0.076 0.000 1.036 25 T CA -1.493 60.477 62.100 -0.217 0.000 1.044 25 T CB 0.580 69.320 68.868 -0.214 0.000 0.993 25 T HN -0.189 nan 8.240 nan 0.000 0.535 26 P HA 0.208 nan 4.420 nan 0.000 0.266 26 P C -0.602 176.773 177.300 0.126 0.000 1.195 26 P CA -0.418 62.607 63.100 -0.125 0.000 0.768 26 P CB 0.306 31.743 31.700 -0.438 0.000 0.838 27 V N 5.582 125.555 119.914 0.099 0.000 2.488 27 V HA 0.102 4.222 4.120 -0.000 0.000 0.277 27 V C 0.939 177.110 176.094 0.130 0.000 1.046 27 V CA -0.307 61.980 62.300 -0.022 0.000 0.986 27 V CB 0.160 31.863 31.823 -0.200 0.000 0.989 27 V HN 0.416 nan 8.190 nan 0.000 0.475 28 I N 4.619 125.172 120.570 -0.027 0.000 2.752 28 I HA -0.015 4.155 4.170 -0.000 0.000 0.289 28 I C 1.262 177.256 176.117 -0.204 0.000 1.197 28 I CA 0.690 61.807 61.300 -0.306 0.000 1.432 28 I CB 0.395 38.255 38.000 -0.234 0.000 1.359 28 I HN 0.749 nan 8.210 nan 0.000 0.571 29 E N 4.857 124.871 120.200 -0.310 0.000 2.389 29 E HA 0.136 4.486 4.350 -0.000 0.000 0.199 29 E C -0.157 176.392 176.600 -0.086 0.000 0.978 29 E CA 0.371 56.699 56.400 -0.121 0.000 0.912 29 E CB 0.514 30.186 29.700 -0.047 0.000 0.907 29 E HN 0.525 nan 8.360 nan 0.000 0.494 30 K N 0.361 120.699 120.400 -0.102 0.000 2.480 30 K HA 0.469 4.788 4.320 -0.000 0.000 0.258 30 K C -1.157 175.462 176.600 0.032 0.000 0.990 30 K CA -0.788 55.473 56.287 -0.044 0.000 0.857 30 K CB 3.003 35.454 32.500 -0.083 0.000 1.384 30 K HN -0.225 nan 8.250 nan 0.000 0.446 31 V N 2.017 121.946 119.914 0.024 0.000 2.407 31 V HA 0.196 4.316 4.120 -0.000 0.000 0.278 31 V C -0.047 176.038 176.094 -0.015 0.000 1.037 31 V CA -0.614 61.724 62.300 0.063 0.000 0.900 31 V CB 1.138 32.988 31.823 0.045 0.000 0.983 31 V HN 0.597 nan 8.190 nan 0.000 0.459 32 K N 6.653 127.041 120.400 -0.021 0.000 2.339 32 K HA 0.289 4.609 4.320 -0.000 0.000 0.286 32 K C -2.453 174.145 176.600 -0.003 0.000 1.050 32 K CA -1.503 54.718 56.287 -0.110 0.000 0.956 32 K CB 0.851 33.247 32.500 -0.174 0.000 0.990 32 K HN 0.359 nan 8.250 nan 0.000 0.475 33 P HA -0.013 nan 4.420 nan 0.000 0.262 33 P C 0.305 177.619 177.300 0.024 0.000 1.182 33 P CA 0.812 63.915 63.100 0.005 0.000 0.761 33 P CB 0.687 32.384 31.700 -0.004 0.000 0.795 34 G N 2.006 110.825 108.800 0.031 0.000 2.199 34 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 34 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 34 G C 0.159 175.096 174.900 0.061 0.000 0.982 34 G CA 0.043 45.166 45.100 0.038 0.000 0.632 34 G HN 0.631 nan 8.290 nan 0.000 0.529 35 E N 0.989 121.243 120.200 0.090 0.000 2.489 35 E HA 0.390 4.740 4.350 -0.000 0.000 0.232 35 E C -0.439 176.241 176.600 0.134 0.000 0.990 35 E CA -0.481 56.010 56.400 0.151 0.000 0.768 35 E CB 0.204 30.053 29.700 0.248 0.000 1.270 35 E HN 0.242 nan 8.360 nan 0.000 0.423 36 Q N 2.148 121.974 119.800 0.043 0.000 2.372 36 Q HA 0.331 4.671 4.340 -0.000 0.000 0.259 36 Q C -0.927 174.994 176.000 -0.132 0.000 0.993 36 Q CA -0.354 55.438 55.803 -0.018 0.000 0.854 36 Q CB 1.738 30.464 28.738 -0.019 0.000 1.231 36 Q HN 0.612 nan 8.270 nan 0.000 0.462 37 S N 0.446 115.983 115.700 -0.272 0.000 2.595 37 S HA 0.600 5.069 4.470 -0.000 0.000 0.270 37 S C -0.674 173.700 174.600 -0.376 0.000 1.145 37 S CA -0.671 57.438 58.200 -0.152 0.000 0.825 37 S CB 0.451 63.614 63.200 -0.060 0.000 1.107 37 S HN 0.391 nan 8.310 nan 0.000 0.461 38 F N 0.252 120.208 119.950 0.010 0.000 2.781 38 F HA 0.347 4.874 4.527 -0.000 0.000 0.322 38 F C 0.319 176.092 175.800 -0.045 0.000 1.108 38 F CA -0.429 57.557 58.000 -0.025 0.000 1.179 38 F CB 0.959 39.921 39.000 -0.063 0.000 1.072 38 F HN 0.415 nan 8.300 nan 0.000 0.545 39 V N 1.239 121.211 119.914 0.096 0.000 2.617 39 V HA 0.262 4.382 4.120 -0.000 0.000 0.304 39 V C 1.319 177.415 176.094 0.003 0.000 1.040 39 V CA 1.216 63.535 62.300 0.032 0.000 1.149 39 V CB 0.096 31.927 31.823 0.012 0.000 0.914 39 V HN 0.690 nan 8.190 nan 0.000 0.487 40 G N 3.463 112.249 108.800 -0.023 0.000 2.179 40 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 40 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 40 G C 0.084 174.946 174.900 -0.063 0.000 0.977 40 G CA 0.262 45.335 45.100 -0.046 0.000 0.641 40 G HN 0.689 nan 8.290 nan 0.000 0.533 41 Q N 0.242 120.028 119.800 -0.023 0.000 2.235 41 Q HA 0.472 4.812 4.340 -0.000 0.000 0.256 41 Q C -0.015 175.966 176.000 -0.031 0.000 0.951 41 Q CA -0.930 54.878 55.803 0.009 0.000 0.890 41 Q CB 1.135 29.947 28.738 0.123 0.000 1.279 41 Q HN 0.494 nan 8.270 nan 0.000 0.444 42 H N 0.446 119.550 119.070 0.058 0.000 2.815 42 H HA 0.141 4.697 4.556 -0.000 0.000 0.350 42 H C -0.091 175.270 175.328 0.055 0.000 1.080 42 H CA 0.083 56.158 56.048 0.046 0.000 1.433 42 H CB 0.865 30.643 29.762 0.026 0.000 1.432 42 H HN 0.725 nan 8.280 nan 0.000 0.592 43 A N 2.297 125.225 122.820 0.180 0.000 2.425 43 A HA 0.413 4.733 4.320 -0.000 0.000 0.242 43 A C 0.523 178.224 177.584 0.195 0.000 1.077 43 A CA 0.042 52.178 52.037 0.165 0.000 0.781 43 A CB 0.020 19.188 19.000 0.280 0.000 1.020 43 A HN 0.841 nan 8.150 nan 0.000 0.494 44 A N 0.755 123.679 122.820 0.173 0.000 2.425 44 A HA 0.412 4.731 4.320 -0.000 0.000 0.242 44 A C 1.648 179.395 177.584 0.272 0.000 1.077 44 A CA 0.437 52.583 52.037 0.182 0.000 0.781 44 A CB -0.373 18.706 19.000 0.133 0.000 1.020 44 A HN 1.666 nan 8.150 nan 0.000 0.494 45 T N -0.395 114.291 114.554 0.221 0.000 2.833 45 T HA 0.343 4.693 4.350 -0.000 0.000 0.269 45 T C 1.126 175.933 174.700 0.178 0.000 1.054 45 T CA 1.121 63.364 62.100 0.239 0.000 1.135 45 T CB -0.860 68.093 68.868 0.141 0.000 0.869 45 T HN 2.653 nan 8.240 nan 0.000 0.466 46 G N -0.218 108.657 108.800 0.125 0.000 2.907 46 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.686 46 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.686 46 G C 0.719 175.650 174.900 0.052 0.000 1.115 46 G CA -0.301 44.839 45.100 0.066 0.000 0.760 46 G HN 1.101 nan 8.290 nan 0.000 0.620 47 C N 0.705 120.039 119.300 0.057 0.000 2.413 47 C HA 0.002 4.462 4.460 -0.000 0.000 0.277 47 C C 2.675 177.613 174.990 -0.087 0.000 1.265 47 C CA 1.680 60.679 59.018 -0.032 0.000 1.752 47 C CB -1.523 26.119 27.740 -0.162 0.000 1.998 47 C HN 1.029 nan 8.230 nan 0.000 0.489 48 V N 2.264 122.152 119.914 -0.042 0.000 2.295 48 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 48 V C 3.260 179.364 176.094 0.016 0.000 1.049 48 V CA 2.420 64.735 62.300 0.026 0.000 1.024 48 V CB -1.497 30.323 31.823 -0.005 0.000 0.648 48 V HN 0.718 nan 8.190 nan 0.000 0.447 49 A N -0.311 122.500 122.820 -0.014 0.000 1.877 49 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 49 A C 2.405 179.997 177.584 0.014 0.000 1.186 49 A CA 2.580 54.613 52.037 -0.007 0.000 0.620 49 A CB -1.040 17.973 19.000 0.021 0.000 0.822 49 A HN 0.504 nan 8.150 nan 0.000 0.443 50 T N 0.282 114.846 114.554 0.016 0.000 2.746 50 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 50 T C 2.237 176.961 174.700 0.040 0.000 1.039 50 T CA 1.622 63.739 62.100 0.029 0.000 1.142 50 T CB -0.484 68.385 68.868 0.001 0.000 0.866 50 T HN 0.604 nan 8.240 nan 0.000 0.444 51 A N 1.421 124.233 122.820 -0.014 0.000 1.858 51 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 51 A C 2.579 180.182 177.584 0.032 0.000 1.190 51 A CA 2.218 54.234 52.037 -0.034 0.000 0.617 51 A CB -1.338 17.588 19.000 -0.124 0.000 0.827 51 A HN 0.476 nan 8.150 nan 0.000 0.443 52 T N 0.355 114.943 114.554 0.057 0.000 2.708 52 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 52 T C 2.225 176.905 174.700 -0.034 0.000 1.037 52 T CA 1.674 63.755 62.100 -0.032 0.000 1.146 52 T CB -0.521 68.267 68.868 -0.134 0.000 0.865 52 T HN 0.608 nan 8.240 nan 0.000 0.435 53 A N 1.362 124.200 122.820 0.030 0.000 1.940 53 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 53 A C 2.295 180.027 177.584 0.247 0.000 1.176 53 A CA 1.552 53.674 52.037 0.141 0.000 0.631 53 A CB -0.641 18.472 19.000 0.189 0.000 0.814 53 A HN 0.556 nan 8.150 nan 0.000 0.446 54 Q N -0.662 119.226 119.800 0.147 0.000 2.079 54 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 54 Q C 2.041 178.012 176.000 -0.048 0.000 0.974 54 Q CA 1.512 57.268 55.803 -0.079 0.000 0.840 54 Q CB -0.308 28.325 28.738 -0.175 0.000 0.898 54 Q HN 0.763 nan 8.270 nan 0.000 0.430 55 I N 0.263 120.820 120.570 -0.021 0.000 2.226 55 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 55 I C 2.331 178.518 176.117 0.117 0.000 1.100 55 I CA 1.157 62.462 61.300 0.008 0.000 1.374 55 I CB -0.200 37.786 38.000 -0.024 0.000 1.057 55 I HN 0.256 nan 8.210 nan 0.000 0.413 56 M N 0.173 119.814 119.600 0.068 0.000 2.117 56 M HA -0.214 4.265 4.480 -0.000 0.000 0.262 56 M C 2.333 178.586 176.300 -0.078 0.000 1.065 56 M CA 1.581 56.941 55.300 0.100 0.000 1.114 56 M CB -0.372 32.282 32.600 0.090 0.000 1.361 56 M HN 0.002 nan 8.290 nan 0.000 0.408 57 K N 0.370 120.810 120.400 0.066 0.000 2.057 57 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 57 K C 1.763 178.297 176.600 -0.110 0.000 1.049 57 K CA 1.641 57.965 56.287 0.063 0.000 0.931 57 K CB -0.833 31.812 32.500 0.242 0.000 0.714 57 K HN 0.339 nan 8.250 nan 0.000 0.440 58 Y N 0.596 120.770 120.300 -0.210 0.000 2.151 58 Y HA -0.286 4.264 4.550 -0.001 0.000 0.284 58 Y C 1.863 177.524 175.900 -0.399 0.000 1.166 58 Y CA 2.313 60.221 58.100 -0.321 0.000 1.163 58 Y CB -0.129 38.087 38.460 -0.406 0.000 0.974 58 Y HN 0.324 nan 8.280 nan 0.000 0.511 59 H N -0.459 118.528 119.070 -0.138 0.000 2.551 59 H HA 0.064 4.620 4.556 -0.000 0.000 0.266 59 H C 0.331 175.425 175.328 -0.391 0.000 0.964 59 H CA 0.751 56.679 56.048 -0.201 0.000 1.180 59 H CB -0.182 29.579 29.762 -0.002 0.000 1.408 59 H HN 0.315 nan 8.280 nan 0.000 0.563 60 N N 0.421 118.764 118.700 -0.595 0.000 2.707 60 N HA -0.280 4.460 4.740 -0.000 0.000 0.253 60 N C -0.833 173.911 175.510 -1.276 0.000 0.998 60 N CA 0.878 53.187 53.050 -1.234 0.000 0.751 60 N CB -1.719 36.451 38.487 -0.528 0.000 0.920 60 N HN 0.513 nan 8.380 nan 0.000 0.539 61 Y N -0.171 119.449 120.300 -1.133 0.000 2.492 61 Y HA 0.565 5.115 4.550 -0.000 0.000 0.346 61 Y C -2.569 173.276 175.900 -0.091 0.000 0.997 61 Y CA -1.747 56.069 58.100 -0.473 0.000 1.025 61 Y CB 2.261 40.449 38.460 -0.454 0.000 1.263 61 Y HN -0.057 nan 8.280 nan 0.000 0.454 62 P HA 0.276 nan 4.420 nan 0.000 0.283 62 P C -0.647 176.732 177.300 0.131 0.000 1.278 62 P CA -0.275 62.379 63.100 -0.744 0.000 0.834 62 P CB 1.521 32.895 31.700 -0.542 0.000 1.150 63 N N -0.138 118.554 118.700 -0.013 0.000 2.188 63 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 63 N C 0.316 175.927 175.510 0.169 0.000 1.018 63 N CA 1.427 54.585 53.050 0.180 0.000 0.858 63 N CB -0.070 38.457 38.487 0.067 0.000 0.989 63 N HN 0.446 nan 8.380 nan 0.000 0.426 64 K N -0.123 120.329 120.400 0.086 0.000 2.427 64 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 64 K C -0.220 176.442 176.600 0.104 0.000 0.931 64 K CA -0.690 55.622 56.287 0.042 0.000 0.793 64 K CB 2.519 35.014 32.500 -0.008 0.000 1.211 64 K HN -0.015 nan 8.250 nan 0.000 0.426 65 G N 1.753 110.609 108.800 0.094 0.000 2.544 65 G HA2 0.100 4.059 3.960 -0.000 0.000 0.242 65 G HA3 0.100 4.059 3.960 -0.000 0.000 0.242 65 G C 0.746 175.659 174.900 0.021 0.000 1.247 65 G CA -0.300 44.878 45.100 0.130 0.000 0.840 65 G HN 0.546 nan 8.290 nan 0.000 0.578 66 L N 0.082 121.301 121.223 -0.006 0.000 2.200 66 L HA 0.311 4.650 4.340 -0.000 0.000 0.200 66 L C 1.276 178.135 176.870 -0.019 0.000 1.072 66 L CA 0.871 55.707 54.840 -0.007 0.000 0.787 66 L CB 0.105 42.171 42.059 0.013 0.000 0.957 66 L HN 0.484 nan 8.230 nan 0.000 0.459 67 K N -0.176 120.192 120.400 -0.053 0.000 2.525 67 K HA 0.197 4.517 4.320 -0.000 0.000 0.254 67 K C -1.378 175.211 176.600 -0.019 0.000 0.934 67 K CA -0.761 55.517 56.287 -0.016 0.000 0.802 67 K CB 1.989 34.493 32.500 0.007 0.000 1.295 67 K HN -0.194 nan 8.250 nan 0.000 0.433 68 D N 1.399 121.826 120.400 0.046 0.000 2.362 68 D HA 0.065 4.704 4.640 -0.000 0.000 0.238 68 D C -0.930 175.477 176.300 0.177 0.000 1.212 68 D CA 0.663 54.717 54.000 0.090 0.000 0.902 68 D CB 0.326 41.275 40.800 0.249 0.000 1.180 68 D HN 0.337 nan 8.370 nan 0.000 0.445 69 Y N -0.813 119.507 120.300 0.032 0.000 2.504 69 Y HA 0.395 4.945 4.550 -0.000 0.000 0.344 69 Y C -0.664 175.373 175.900 0.229 0.000 1.023 69 Y CA -0.470 57.686 58.100 0.093 0.000 1.020 69 Y CB 2.278 40.751 38.460 0.022 0.000 1.282 69 Y HN 0.243 nan 8.280 nan 0.000 0.454 70 T N 5.334 119.796 114.554 -0.154 0.000 2.909 70 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 70 T C -1.904 172.789 174.700 -0.011 0.000 1.073 70 T CA -0.337 61.816 62.100 0.089 0.000 0.999 70 T CB 0.783 69.733 68.868 0.136 0.000 1.098 70 T HN 0.653 nan 8.240 nan 0.000 0.477 71 Y N -0.654 119.628 120.300 -0.030 0.000 2.689 71 Y HA 0.733 5.283 4.550 -0.000 0.000 0.333 71 Y C -0.999 174.928 175.900 0.046 0.000 1.208 71 Y CA -1.169 56.925 58.100 -0.009 0.000 1.055 71 Y CB 0.987 39.502 38.460 0.092 0.000 1.304 71 Y HN 0.462 nan 8.280 nan 0.000 0.455 72 T N 3.432 117.938 114.554 -0.079 0.000 2.794 72 T HA 0.407 4.757 4.350 -0.000 0.000 0.280 72 T C -0.591 174.056 174.700 -0.089 0.000 0.987 72 T CA -0.579 61.434 62.100 -0.145 0.000 0.993 72 T CB 1.226 70.082 68.868 -0.020 0.000 0.939 72 T HN 0.525 nan 8.240 nan 0.000 0.449 73 L N 2.807 123.948 121.223 -0.137 0.000 2.483 73 L HA 0.196 4.536 4.340 -0.000 0.000 0.276 73 L C 1.102 178.058 176.870 0.144 0.000 1.213 73 L CA 0.402 55.268 54.840 0.043 0.000 0.843 73 L CB 0.529 42.611 42.059 0.038 0.000 1.107 73 L HN 0.784 nan 8.230 nan 0.000 0.487 74 S N 1.027 116.835 115.700 0.180 0.000 2.552 74 S HA -0.013 4.457 4.470 -0.000 0.000 0.289 74 S C 1.427 176.103 174.600 0.127 0.000 1.304 74 S CA 0.103 58.384 58.200 0.136 0.000 1.063 74 S CB 0.411 63.688 63.200 0.129 0.000 0.848 74 S HN 0.778 nan 8.310 nan 0.000 0.499 75 S N 3.701 119.381 115.700 -0.033 0.000 2.469 75 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 75 S C 1.109 175.532 174.600 -0.294 0.000 0.998 75 S CA 1.370 59.349 58.200 -0.368 0.000 0.957 75 S CB -0.755 62.258 63.200 -0.312 0.000 0.764 75 S HN 0.874 nan 8.310 nan 0.000 0.514 76 N N 1.773 120.451 118.700 -0.037 0.000 2.463 76 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 76 N C 0.321 175.896 175.510 0.108 0.000 1.078 76 N CA 0.102 53.166 53.050 0.024 0.000 0.902 76 N CB -0.151 38.353 38.487 0.029 0.000 0.970 76 N HN 0.340 nan 8.380 nan 0.000 0.451 77 N N 2.167 121.001 118.700 0.225 0.000 2.438 77 N HA 0.011 4.751 4.740 -0.000 0.000 0.267 77 N C -1.870 173.762 175.510 0.204 0.000 1.222 77 N CA -1.134 52.079 53.050 0.272 0.000 0.930 77 N CB 0.981 39.713 38.487 0.409 0.000 1.083 77 N HN 0.124 nan 8.380 nan 0.000 0.476 78 P HA 0.025 nan 4.420 nan 0.000 0.249 78 P C 0.105 177.169 177.300 -0.393 0.000 1.229 78 P CA 0.642 63.583 63.100 -0.266 0.000 0.788 78 P CB -0.030 31.388 31.700 -0.470 0.000 1.072 79 Y N -1.465 118.792 120.300 -0.072 0.000 2.449 79 Y HA 0.291 4.841 4.550 -0.000 0.000 0.254 79 Y C 0.758 176.192 175.900 -0.776 0.000 1.140 79 Y CA -0.161 57.688 58.100 -0.419 0.000 1.272 79 Y CB 0.214 38.339 38.460 -0.558 0.000 1.114 79 Y HN -0.227 nan 8.280 nan 0.000 0.525 80 F N -0.306 119.644 119.950 0.000 0.000 2.588 80 F HA 0.329 4.856 4.527 -0.000 0.000 0.310 80 F C -0.211 175.381 175.800 -0.346 0.000 1.082 80 F CA -1.659 56.277 58.000 -0.106 0.000 0.929 80 F CB 0.956 39.920 39.000 -0.059 0.000 1.254 80 F HN -0.237 nan 8.300 nan 0.000 0.455 81 N N 1.133 119.802 118.700 -0.052 0.000 2.416 81 N HA 0.037 4.777 4.740 -0.000 0.000 0.246 81 N C -0.738 174.620 175.510 -0.254 0.000 1.260 81 N CA 0.225 53.191 53.050 -0.141 0.000 0.897 81 N CB 0.286 38.763 38.487 -0.017 0.000 1.110 81 N HN 0.515 nan 8.380 nan 0.000 0.439 82 H N 0.841 119.955 119.070 0.073 0.000 2.457 82 H HA 0.397 4.953 4.556 -0.000 0.000 0.335 82 H C -1.559 173.788 175.328 0.031 0.000 1.115 82 H CA -1.104 54.976 56.048 0.053 0.000 1.219 82 H CB 1.000 30.790 29.762 0.046 0.000 1.471 82 H HN 0.469 nan 8.280 nan 0.000 0.491 83 P HA 0.342 nan 4.420 nan 0.000 0.285 83 P C -0.772 176.559 177.300 0.053 0.000 1.269 83 P CA -0.905 62.276 63.100 0.135 0.000 0.844 83 P CB 1.692 33.437 31.700 0.075 0.000 1.094 84 K N 1.635 122.051 120.400 0.027 0.000 2.425 84 K HA 0.345 4.665 4.320 -0.000 0.000 0.259 84 K C -0.788 175.739 176.600 -0.123 0.000 0.978 84 K CA -0.355 55.893 56.287 -0.066 0.000 0.883 84 K CB 0.251 32.674 32.500 -0.128 0.000 1.110 84 K HN 0.288 nan 8.250 nan 0.000 0.436 85 N N 4.802 123.436 118.700 -0.110 0.000 2.424 85 N HA 0.320 5.060 4.740 -0.000 0.000 0.271 85 N C -1.166 174.272 175.510 -0.120 0.000 0.985 85 N CA -0.543 52.431 53.050 -0.128 0.000 0.921 85 N CB 1.186 39.633 38.487 -0.066 0.000 1.149 85 N HN 0.282 nan 8.380 nan 0.000 0.492 86 L N 2.881 123.984 121.223 -0.200 0.000 2.317 86 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 86 L C -0.527 176.440 176.870 0.162 0.000 1.024 86 L CA -0.636 54.165 54.840 -0.065 0.000 0.810 86 L CB 0.912 42.882 42.059 -0.150 0.000 1.240 86 L HN 0.392 nan 8.230 nan 0.000 0.427 87 F N 2.785 122.763 119.950 0.046 0.000 2.561 87 F HA 0.832 5.359 4.527 -0.000 0.000 0.313 87 F C -0.903 174.964 175.800 0.111 0.000 1.126 87 F CA -0.956 57.091 58.000 0.079 0.000 0.918 87 F CB 1.605 40.619 39.000 0.023 0.000 1.199 87 F HN 0.500 nan 8.300 nan 0.000 0.444 88 A N 4.349 126.811 122.820 -0.597 0.000 2.311 88 A HA 0.728 5.048 4.320 -0.000 0.000 0.306 88 A C -0.402 176.661 177.584 -0.868 0.000 1.189 88 A CA -0.289 51.389 52.037 -0.599 0.000 0.791 88 A CB 0.764 19.698 19.000 -0.111 0.000 1.172 88 A HN 1.433 nan 8.150 nan 0.000 0.481 89 A N 3.257 125.541 122.820 -0.894 0.000 3.033 89 A HA 0.365 4.685 4.320 -0.000 0.000 0.250 89 A C 1.028 178.495 177.584 -0.195 0.000 1.633 89 A CA -0.170 51.589 52.037 -0.463 0.000 1.290 89 A CB -1.183 17.697 19.000 -0.201 0.000 1.048 89 A HN 0.833 nan 8.150 nan 0.000 0.648 90 I N 0.446 120.921 120.570 -0.159 0.000 2.315 90 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 90 I C 2.732 178.797 176.117 -0.086 0.000 1.125 90 I CA 1.826 63.074 61.300 -0.086 0.000 1.392 90 I CB -0.134 37.786 38.000 -0.133 0.000 1.065 90 I HN 0.649 nan 8.210 nan 0.000 0.424 91 S N -0.401 115.264 115.700 -0.058 0.000 2.474 91 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 91 S C 1.892 176.463 174.600 -0.049 0.000 0.997 91 S CA 1.290 59.469 58.200 -0.035 0.000 0.949 91 S CB -0.881 62.321 63.200 0.003 0.000 0.766 91 S HN 0.615 nan 8.310 nan 0.000 0.517 92 T N -0.995 113.517 114.554 -0.071 0.000 3.081 92 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 92 T C 0.725 175.332 174.700 -0.155 0.000 1.100 92 T CA -0.547 61.504 62.100 -0.081 0.000 1.038 92 T CB -0.180 68.659 68.868 -0.048 0.000 0.962 92 T HN 0.110 nan 8.240 nan 0.000 0.516 93 R N 2.628 122.974 120.500 -0.258 0.000 2.389 93 R HA 0.264 4.604 4.340 -0.000 0.000 0.295 93 R C -0.184 175.854 176.300 -0.437 0.000 1.075 93 R CA 0.008 55.812 56.100 -0.493 0.000 1.005 93 R CB 0.457 30.140 30.300 -1.028 0.000 0.987 93 R HN 0.472 nan 8.270 nan 0.000 0.452 94 Q N 3.972 123.564 119.800 -0.346 0.000 2.563 94 Q HA 0.184 4.524 4.340 -0.000 0.000 0.232 94 Q C -0.760 175.118 176.000 -0.203 0.000 1.106 94 Q CA -0.369 55.312 55.803 -0.203 0.000 0.913 94 Q CB 0.661 29.336 28.738 -0.104 0.000 1.175 94 Q HN 0.446 nan 8.270 nan 0.000 0.540 95 Y N 1.567 121.810 120.300 -0.095 0.000 2.544 95 Y HA -0.015 4.535 4.550 -0.000 0.000 0.330 95 Y C 1.170 176.879 175.900 -0.319 0.000 1.136 95 Y CA -0.050 57.873 58.100 -0.296 0.000 1.417 95 Y CB 0.502 38.688 38.460 -0.455 0.000 1.229 95 Y HN 0.347 nan 8.280 nan 0.000 0.532 96 N N 4.020 122.622 118.700 -0.163 0.000 2.678 96 N HA 0.029 4.769 4.740 -0.000 0.000 0.231 96 N C -0.243 175.200 175.510 -0.113 0.000 1.038 96 N CA -0.586 52.419 53.050 -0.075 0.000 0.932 96 N CB 0.119 38.590 38.487 -0.026 0.000 1.176 96 N HN 0.691 nan 8.380 nan 0.000 0.511 97 W N 1.939 123.303 121.300 0.107 0.000 2.538 97 W HA 0.038 4.698 4.660 0.000 0.000 0.254 97 W C 1.607 178.173 176.519 0.078 0.000 1.249 97 W CA -0.064 57.338 57.345 0.094 0.000 1.253 97 W CB 0.089 29.594 29.460 0.075 0.000 1.130 97 W HN 0.492 nan 8.180 nan 0.000 0.618 98 N N 0.267 119.095 118.700 0.212 0.000 2.331 98 N HA -0.122 4.618 4.740 -0.000 0.000 0.180 98 N C 1.030 176.600 175.510 0.100 0.000 1.019 98 N CA 1.024 54.157 53.050 0.137 0.000 0.881 98 N CB -0.465 38.080 38.487 0.096 0.000 0.972 98 N HN 0.273 nan 8.380 nan 0.000 0.435 99 N N 0.815 119.561 118.700 0.077 0.000 2.373 99 N HA 0.130 4.870 4.740 -0.000 0.000 0.181 99 N C 0.287 175.867 175.510 0.116 0.000 1.082 99 N CA 0.117 53.207 53.050 0.067 0.000 0.885 99 N CB 0.568 39.075 38.487 0.033 0.000 0.977 99 N HN 0.251 nan 8.380 nan 0.000 0.462 100 I N 2.418 123.059 120.570 0.117 0.000 2.241 100 I HA 0.114 4.284 4.170 -0.000 0.000 0.294 100 I C 0.146 176.462 176.117 0.332 0.000 1.145 100 I CA -0.243 61.181 61.300 0.207 0.000 1.261 100 I CB 0.040 38.050 38.000 0.016 0.000 1.475 100 I HN -0.185 nan 8.210 nan 0.000 0.533 101 L N 7.620 129.012 121.223 0.282 0.000 2.473 101 L HA 0.133 4.473 4.340 -0.000 0.000 0.268 101 L C -0.818 176.239 176.870 0.313 0.000 1.215 101 L CA -1.250 53.639 54.840 0.083 0.000 0.823 101 L CB 0.169 41.969 42.059 -0.432 0.000 1.099 101 L HN 0.327 nan 8.230 nan 0.000 0.483 102 P HA -0.054 nan 4.420 nan 0.000 0.223 102 P C 0.431 177.922 177.300 0.320 0.000 1.151 102 P CA 0.998 64.209 63.100 0.185 0.000 0.787 102 P CB 0.344 32.073 31.700 0.048 0.000 0.788 103 T N -2.153 112.587 114.554 0.311 0.000 2.802 103 T HA 0.533 4.883 4.350 -0.000 0.000 0.311 103 T C -2.242 172.545 174.700 0.145 0.000 1.405 103 T CA -0.488 61.895 62.100 0.473 0.000 1.016 103 T CB 0.841 69.944 68.868 0.392 0.000 1.352 103 T HN -0.308 nan 8.240 nan 0.000 0.498 104 Y N 0.826 121.302 120.300 0.293 0.000 2.457 104 Y HA 0.450 5.000 4.550 -0.000 0.000 0.343 104 Y C 1.204 177.160 175.900 0.092 0.000 0.994 104 Y CA -0.606 57.538 58.100 0.074 0.000 1.031 104 Y CB 2.473 40.803 38.460 -0.217 0.000 1.246 104 Y HN 0.680 nan 8.280 nan 0.000 0.449 105 S N -0.155 115.649 115.700 0.173 0.000 2.497 105 S HA 0.395 4.865 4.470 -0.000 0.000 0.218 105 S C 1.402 176.064 174.600 0.104 0.000 1.023 105 S CA 0.564 58.844 58.200 0.133 0.000 0.913 105 S CB 0.493 63.745 63.200 0.086 0.000 0.800 105 S HN 1.456 nan 8.310 nan 0.000 0.505 106 G N 1.480 110.341 108.800 0.103 0.000 2.231 106 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 106 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 106 G C 0.865 175.796 174.900 0.053 0.000 0.996 106 G CA 0.003 45.139 45.100 0.060 0.000 0.645 106 G HN 0.366 nan 8.290 nan 0.000 0.498 107 R N 0.736 121.267 120.500 0.053 0.000 2.320 107 R HA 0.202 4.541 4.340 -0.000 0.000 0.211 107 R C 0.420 176.741 176.300 0.035 0.000 0.931 107 R CA 0.294 56.416 56.100 0.037 0.000 1.071 107 R CB 0.113 30.431 30.300 0.029 0.000 1.025 107 R HN 0.510 nan 8.270 nan 0.000 0.495 108 E N 0.709 120.942 120.200 0.056 0.000 2.416 108 E HA -0.011 4.339 4.350 -0.000 0.000 0.254 108 E C 0.315 176.947 176.600 0.053 0.000 1.241 108 E CA 0.026 56.459 56.400 0.054 0.000 0.969 108 E CB 0.466 30.234 29.700 0.113 0.000 0.999 108 E HN 0.067 nan 8.360 nan 0.000 0.481 109 S N 0.361 116.088 115.700 0.046 0.000 2.614 109 S HA 0.048 4.518 4.470 -0.000 0.000 0.265 109 S C 0.982 175.603 174.600 0.036 0.000 1.303 109 S CA -0.401 57.819 58.200 0.033 0.000 1.000 109 S CB 0.862 64.078 63.200 0.026 0.000 0.935 109 S HN 0.566 nan 8.310 nan 0.000 0.551 110 N N 0.904 119.615 118.700 0.018 0.000 2.061 110 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 110 N C 1.442 176.956 175.510 0.006 0.000 1.030 110 N CA 1.912 54.965 53.050 0.005 0.000 0.856 110 N CB -0.814 37.673 38.487 0.000 0.000 1.023 110 N HN 0.477 nan 8.380 nan 0.000 0.424 111 V N 0.520 120.442 119.914 0.013 0.000 2.287 111 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 111 V C 2.298 178.411 176.094 0.030 0.000 1.053 111 V CA 1.950 64.257 62.300 0.012 0.000 1.027 111 V CB -0.644 31.187 31.823 0.013 0.000 0.646 111 V HN 0.459 nan 8.190 nan 0.000 0.447 112 Q N -0.598 119.243 119.800 0.067 0.000 2.079 112 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 112 Q C 2.350 178.464 176.000 0.190 0.000 0.974 112 Q CA 1.424 57.320 55.803 0.155 0.000 0.840 112 Q CB -0.175 28.663 28.738 0.167 0.000 0.898 112 Q HN 0.596 nan 8.270 nan 0.000 0.430 113 K N 0.232 120.684 120.400 0.086 0.000 2.057 113 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 113 K C 2.060 178.565 176.600 -0.159 0.000 1.050 113 K CA 1.259 57.483 56.287 -0.105 0.000 0.935 113 K CB -0.061 32.384 32.500 -0.092 0.000 0.715 113 K HN 0.203 nan 8.250 nan 0.000 0.439 114 M N 0.409 119.960 119.600 -0.081 0.000 2.159 114 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 114 M C 2.420 178.670 176.300 -0.082 0.000 1.063 114 M CA 1.612 56.864 55.300 -0.080 0.000 1.110 114 M CB -0.367 32.205 32.600 -0.047 0.000 1.374 114 M HN 0.220 nan 8.290 nan 0.000 0.411 115 A N 0.267 123.053 122.820 -0.056 0.000 1.877 115 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 115 A C 2.092 179.617 177.584 -0.098 0.000 1.186 115 A CA 1.587 53.592 52.037 -0.053 0.000 0.620 115 A CB -0.708 18.283 19.000 -0.016 0.000 0.822 115 A HN 0.437 nan 8.150 nan 0.000 0.443 116 I N 0.704 121.182 120.570 -0.154 0.000 2.353 116 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 116 I C 2.611 178.584 176.117 -0.241 0.000 1.119 116 I CA 2.070 63.215 61.300 -0.258 0.000 1.417 116 I CB -0.334 37.300 38.000 -0.611 0.000 1.078 116 I HN 0.396 nan 8.210 nan 0.000 0.421 117 S N -0.537 115.011 115.700 -0.252 0.000 2.402 117 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 117 S C 2.033 176.578 174.600 -0.092 0.000 1.021 117 S CA 1.222 59.313 58.200 -0.181 0.000 0.974 117 S CB -0.774 62.300 63.200 -0.210 0.000 0.800 117 S HN 0.668 nan 8.310 nan 0.000 0.484 118 E N 0.880 121.040 120.200 -0.068 0.000 2.051 118 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 118 E C 2.060 178.694 176.600 0.057 0.000 0.991 118 E CA 1.244 57.645 56.400 0.001 0.000 0.799 118 E CB -0.254 29.456 29.700 0.017 0.000 0.748 118 E HN 0.479 nan 8.360 nan 0.000 0.449 119 L N 0.592 121.820 121.223 0.009 0.000 2.012 119 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 119 L C 2.285 179.149 176.870 -0.009 0.000 1.073 119 L CA 1.763 56.579 54.840 -0.040 0.000 0.748 119 L CB -0.377 41.564 42.059 -0.197 0.000 0.891 119 L HN 0.246 nan 8.230 nan 0.000 0.431 120 M N -0.717 118.870 119.600 -0.020 0.000 2.159 120 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 120 M C 2.380 178.732 176.300 0.086 0.000 1.063 120 M CA 1.762 57.073 55.300 0.019 0.000 1.110 120 M CB -1.450 31.156 32.600 0.010 0.000 1.374 120 M HN 0.494 nan 8.290 nan 0.000 0.411 121 A N 0.194 123.062 122.820 0.080 0.000 1.897 121 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 121 A C 1.827 179.512 177.584 0.169 0.000 1.181 121 A CA 1.666 53.778 52.037 0.124 0.000 0.620 121 A CB -0.590 18.438 19.000 0.047 0.000 0.821 121 A HN 0.371 nan 8.150 nan 0.000 0.443 122 D N -0.070 120.428 120.400 0.163 0.000 2.104 122 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 122 D C 2.099 178.577 176.300 0.296 0.000 0.994 122 D CA 1.576 55.720 54.000 0.240 0.000 0.830 122 D CB -0.507 40.517 40.800 0.373 0.000 0.959 122 D HN 0.209 nan 8.370 nan 0.000 0.452 123 V N 0.992 121.046 119.914 0.232 0.000 2.295 123 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 123 V C 2.567 178.707 176.094 0.076 0.000 1.049 123 V CA 2.023 64.413 62.300 0.150 0.000 1.024 123 V CB -1.090 30.710 31.823 -0.038 0.000 0.648 123 V HN 0.241 nan 8.190 nan 0.000 0.447 124 G N 0.023 108.884 108.800 0.102 0.000 2.491 124 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.218 124 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.218 124 G C 1.598 176.522 174.900 0.039 0.000 1.180 124 G CA 1.277 46.422 45.100 0.076 0.000 0.774 124 G HN 0.482 nan 8.290 nan 0.000 0.562 125 I N 1.634 122.325 120.570 0.201 0.000 2.226 125 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 125 I C 3.135 179.204 176.117 -0.080 0.000 1.100 125 I CA 1.561 63.018 61.300 0.262 0.000 1.374 125 I CB -0.206 38.038 38.000 0.407 0.000 1.057 125 I HN 0.366 nan 8.210 nan 0.000 0.413 126 S N 0.625 116.222 115.700 -0.172 0.000 2.469 126 S HA -0.089 4.381 4.470 -0.000 0.000 0.238 126 S C 1.503 175.669 174.600 -0.724 0.000 0.998 126 S CA 0.970 58.794 58.200 -0.627 0.000 0.957 126 S CB -0.649 62.413 63.200 -0.230 0.000 0.764 126 S HN 0.394 nan 8.310 nan 0.000 0.514 127 V N -1.786 117.873 119.914 -0.426 0.000 3.177 127 V HA 0.405 4.525 4.120 -0.000 0.000 0.342 127 V C -0.402 175.454 176.094 -0.397 0.000 1.379 127 V CA -0.140 61.941 62.300 -0.364 0.000 1.191 127 V CB -1.610 30.064 31.823 -0.247 0.000 1.167 127 V HN 0.277 nan 8.190 nan 0.000 0.471 128 D N -0.313 119.704 120.400 -0.638 0.000 2.708 128 D HA -0.225 4.415 4.640 -0.000 0.000 0.236 128 D C 0.142 176.137 176.300 -0.508 0.000 1.146 128 D CA 1.208 54.636 54.000 -0.953 0.000 0.662 128 D CB -1.089 39.457 40.800 -0.423 0.000 1.059 128 D HN 0.605 nan 8.370 nan 0.000 0.428 129 M N 1.092 120.430 119.600 -0.436 0.000 2.284 129 M HA 0.039 4.519 4.480 -0.000 0.000 0.351 129 M C -0.010 176.143 176.300 -0.245 0.000 1.443 129 M CA 0.005 55.056 55.300 -0.415 0.000 1.031 129 M CB 0.571 32.669 32.600 -0.838 0.000 1.893 129 M HN 0.052 nan 8.290 nan 0.000 0.456 130 D N 4.979 125.304 120.400 -0.125 0.000 2.551 130 D HA 0.078 4.718 4.640 -0.000 0.000 0.223 130 D C -1.057 175.284 176.300 0.068 0.000 1.144 130 D CA 0.166 54.199 54.000 0.055 0.000 1.025 130 D CB -0.711 40.148 40.800 0.098 0.000 1.085 130 D HN 0.521 nan 8.370 nan 0.000 0.506 131 Y N 1.207 121.633 120.300 0.210 0.000 2.712 131 Y HA 0.321 4.871 4.550 -0.000 0.000 0.333 131 Y C 1.611 177.686 175.900 0.292 0.000 1.225 131 Y CA 0.804 59.034 58.100 0.216 0.000 1.499 131 Y CB 0.941 39.499 38.460 0.163 0.000 1.288 131 Y HN 0.406 nan 8.280 nan 0.000 0.575 132 G N 2.660 111.613 108.800 0.254 0.000 2.561 132 G HA2 0.271 4.231 3.960 -0.000 0.000 0.310 132 G HA3 0.271 4.231 3.960 -0.000 0.000 0.310 132 G C -2.618 172.054 174.900 -0.379 0.000 1.292 132 G CA -1.039 43.913 45.100 -0.246 0.000 0.811 132 G HN 0.235 nan 8.290 nan 0.000 0.482 133 P HA -0.021 nan 4.420 nan 0.000 0.216 133 P C 1.034 178.116 177.300 -0.364 0.000 1.153 133 P CA 1.790 64.392 63.100 -0.831 0.000 0.858 133 P CB 0.053 30.678 31.700 -1.791 0.000 0.789 134 S N -2.222 113.320 115.700 -0.264 0.000 2.578 134 S HA 0.636 5.105 4.470 -0.000 0.000 0.301 134 S C -0.317 174.280 174.600 -0.006 0.000 1.091 134 S CA -0.603 57.563 58.200 -0.057 0.000 1.032 134 S CB 1.643 64.839 63.200 -0.006 0.000 1.064 134 S HN -0.172 nan 8.310 nan 0.000 0.508 135 S N 0.645 116.376 115.700 0.052 0.000 2.532 135 S HA 0.794 5.264 4.470 -0.000 0.000 0.299 135 S C -0.065 174.540 174.600 0.009 0.000 1.105 135 S CA -0.805 57.417 58.200 0.036 0.000 1.018 135 S CB 1.551 64.778 63.200 0.044 0.000 1.021 135 S HN 1.133 nan 8.310 nan 0.000 0.483 136 G N 0.799 109.597 108.800 -0.003 0.000 2.448 136 G HA2 0.681 4.641 3.960 -0.000 0.000 0.324 136 G HA3 0.681 4.641 3.960 -0.000 0.000 0.324 136 G C -0.953 173.925 174.900 -0.038 0.000 1.203 136 G CA -0.580 44.523 45.100 0.006 0.000 0.954 136 G HN 0.637 nan 8.290 nan 0.000 0.480 137 S N -0.301 115.379 115.700 -0.033 0.000 2.588 137 S HA 0.597 5.067 4.470 -0.000 0.000 0.275 137 S C 1.261 175.850 174.600 -0.018 0.000 1.130 137 S CA 0.363 58.529 58.200 -0.058 0.000 0.855 137 S CB 1.608 64.745 63.200 -0.106 0.000 1.116 137 S HN 1.404 nan 8.310 nan 0.000 0.472 138 A N 2.233 125.040 122.820 -0.021 0.000 2.024 138 A HA 0.416 4.736 4.320 -0.000 0.000 0.220 138 A C 1.678 179.273 177.584 0.018 0.000 1.164 138 A CA 1.980 54.024 52.037 0.013 0.000 0.643 138 A CB -1.687 17.318 19.000 0.008 0.000 0.806 138 A HN 2.309 nan 8.150 nan 0.000 0.451 139 G N -1.687 107.096 108.800 -0.029 0.000 2.603 139 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.245 139 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.245 139 G C 1.132 175.941 174.900 -0.151 0.000 1.195 139 G CA 0.676 45.768 45.100 -0.014 0.000 0.953 139 G HN 0.783 nan 8.290 nan 0.000 0.566 140 S N 0.944 116.592 115.700 -0.087 0.000 2.381 140 S HA -0.245 4.225 4.470 -0.000 0.000 0.230 140 S C 2.812 177.289 174.600 -0.205 0.000 1.052 140 S CA 3.785 61.860 58.200 -0.209 0.000 1.068 140 S CB -0.830 62.339 63.200 -0.052 0.000 0.918 140 S HN 1.941 nan 8.310 nan 0.000 0.448 141 S N 1.954 117.585 115.700 -0.115 0.000 2.383 141 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 141 S C 1.860 176.394 174.600 -0.111 0.000 1.030 141 S CA 0.747 58.895 58.200 -0.086 0.000 1.002 141 S CB -0.350 62.826 63.200 -0.041 0.000 0.829 141 S HN 0.323 nan 8.310 nan 0.000 0.467 142 R N 0.841 121.256 120.500 -0.141 0.000 2.075 142 R HA 0.198 4.538 4.340 -0.000 0.000 0.226 142 R C 2.483 178.650 176.300 -0.222 0.000 1.114 142 R CA 1.045 57.044 56.100 -0.168 0.000 0.972 142 R CB -1.420 28.773 30.300 -0.179 0.000 0.869 142 R HN 0.448 nan 8.270 nan 0.000 0.437 143 V N 2.410 122.135 119.914 -0.315 0.000 2.295 143 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 143 V C 2.594 178.514 176.094 -0.291 0.000 1.049 143 V CA 2.286 64.344 62.300 -0.403 0.000 1.024 143 V CB -0.639 30.695 31.823 -0.815 0.000 0.648 143 V HN 0.365 nan 8.190 nan 0.000 0.447 144 Q N 0.998 120.646 119.800 -0.254 0.000 2.084 144 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 144 Q C 2.208 178.156 176.000 -0.085 0.000 0.978 144 Q CA 2.081 57.788 55.803 -0.159 0.000 0.844 144 Q CB -0.711 27.958 28.738 -0.114 0.000 0.898 144 Q HN 0.519 nan 8.270 nan 0.000 0.426 145 R N 0.440 120.890 120.500 -0.083 0.000 2.073 145 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 145 R C 2.188 178.465 176.300 -0.039 0.000 1.134 145 R CA 1.572 57.645 56.100 -0.045 0.000 0.952 145 R CB -0.635 29.640 30.300 -0.042 0.000 0.850 145 R HN 0.419 nan 8.270 nan 0.000 0.433 146 A N 1.413 124.185 122.820 -0.079 0.000 1.877 146 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 146 A C 2.332 180.012 177.584 0.160 0.000 1.186 146 A CA 1.307 53.324 52.037 -0.034 0.000 0.620 146 A CB -0.657 18.316 19.000 -0.046 0.000 0.822 146 A HN 0.356 nan 8.150 nan 0.000 0.443 147 L N -0.926 120.371 121.223 0.123 0.000 2.042 147 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 147 L C 2.670 179.731 176.870 0.318 0.000 1.076 147 L CA 1.986 56.943 54.840 0.195 0.000 0.749 147 L CB -0.409 41.550 42.059 -0.166 0.000 0.893 147 L HN 0.394 nan 8.230 nan 0.000 0.432 148 K N -0.421 120.080 120.400 0.168 0.000 2.021 148 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 148 K C 2.047 178.722 176.600 0.125 0.000 1.047 148 K CA 1.125 57.508 56.287 0.160 0.000 0.943 148 K CB -0.002 32.552 32.500 0.091 0.000 0.725 148 K HN 0.309 nan 8.250 nan 0.000 0.439 149 E N 0.529 120.770 120.200 0.067 0.000 2.076 149 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 149 E C 1.509 178.100 176.600 -0.016 0.000 0.979 149 E CA 1.139 57.558 56.400 0.033 0.000 0.807 149 E CB -0.004 29.712 29.700 0.028 0.000 0.761 149 E HN 0.321 nan 8.360 nan 0.000 0.454 150 N N -0.507 118.127 118.700 -0.110 0.000 2.439 150 N HA 0.040 4.780 4.740 -0.000 0.000 0.176 150 N C 0.935 176.169 175.510 -0.461 0.000 1.029 150 N CA 0.518 53.349 53.050 -0.366 0.000 0.886 150 N CB 0.219 38.318 38.487 -0.647 0.000 1.057 150 N HN 0.017 nan 8.380 nan 0.000 0.437 151 F N -0.524 119.534 119.950 0.180 0.000 2.678 151 F HA 0.387 4.914 4.527 -0.001 0.000 0.305 151 F C 1.461 177.428 175.800 0.277 0.000 1.090 151 F CA -0.241 57.919 58.000 0.266 0.000 1.272 151 F CB 0.646 39.872 39.000 0.377 0.000 1.060 151 F HN 0.001 nan 8.300 nan 0.000 0.576 152 G N 0.093 109.096 108.800 0.338 0.000 2.160 152 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.251 152 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.251 152 G C 0.058 175.164 174.900 0.342 0.000 1.008 152 G CA -0.286 44.975 45.100 0.268 0.000 0.724 152 G HN 0.294 nan 8.290 nan 0.000 0.514 153 Y N 0.263 120.739 120.300 0.293 0.000 2.394 153 Y HA 0.216 4.766 4.550 -0.000 0.000 0.351 153 Y C 1.369 177.275 175.900 0.009 0.000 1.272 153 Y CA 0.097 58.255 58.100 0.096 0.000 1.508 153 Y CB 0.314 38.783 38.460 0.015 0.000 1.369 153 Y HN 0.223 nan 8.280 nan 0.000 0.639 154 N N 1.198 119.935 118.700 0.061 0.000 2.395 154 N HA -0.114 4.626 4.740 -0.000 0.000 0.246 154 N C 0.691 176.231 175.510 0.051 0.000 1.246 154 N CA -0.014 53.043 53.050 0.013 0.000 0.879 154 N CB 0.825 39.289 38.487 -0.039 0.000 1.098 154 N HN 0.611 nan 8.380 nan 0.000 0.444 155 Q N 0.987 120.807 119.800 0.034 0.000 2.297 155 Q HA -0.124 4.216 4.340 -0.000 0.000 0.208 155 Q C 1.789 177.808 176.000 0.032 0.000 0.981 155 Q CA 1.084 56.905 55.803 0.031 0.000 0.876 155 Q CB -0.498 28.249 28.738 0.015 0.000 0.921 155 Q HN 0.752 nan 8.270 nan 0.000 0.446 156 S N -0.883 114.837 115.700 0.033 0.000 2.469 156 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 156 S C 1.086 175.785 174.600 0.164 0.000 0.998 156 S CA 0.068 58.306 58.200 0.063 0.000 0.957 156 S CB -0.380 62.843 63.200 0.039 0.000 0.764 156 S HN 0.059 nan 8.310 nan 0.000 0.514 157 V N 5.328 125.300 119.914 0.098 0.000 2.493 157 V HA 0.229 4.349 4.120 -0.000 0.000 0.292 157 V C 0.435 176.613 176.094 0.141 0.000 1.016 157 V CA 0.259 62.596 62.300 0.061 0.000 1.097 157 V CB -0.867 30.958 31.823 0.005 0.000 0.947 157 V HN 0.770 nan 8.190 nan 0.000 0.479 158 H N 3.360 122.394 119.070 -0.061 0.000 3.042 158 H HA 0.399 4.955 4.556 0.000 0.000 0.346 158 H C -0.913 174.381 175.328 -0.057 0.000 1.294 158 H CA -1.065 54.953 56.048 -0.049 0.000 1.141 158 H CB 1.542 31.290 29.762 -0.023 0.000 1.872 158 H HN 0.535 nan 8.280 nan 0.000 0.541 159 Q N 1.972 121.746 119.800 -0.043 0.000 2.314 159 Q HA 0.499 4.839 4.340 -0.000 0.000 0.258 159 Q C -0.363 175.634 176.000 -0.005 0.000 0.954 159 Q CA -0.596 55.159 55.803 -0.081 0.000 0.890 159 Q CB 0.580 29.293 28.738 -0.040 0.000 1.210 159 Q HN 0.586 nan 8.270 nan 0.000 0.410 160 I N 0.806 121.366 120.570 -0.017 0.000 2.608 160 I HA 0.564 4.734 4.170 -0.000 0.000 0.295 160 I C -1.168 175.117 176.117 0.280 0.000 1.049 160 I CA -1.211 60.210 61.300 0.203 0.000 1.063 160 I CB 2.175 40.258 38.000 0.139 0.000 1.248 160 I HN 0.409 nan 8.210 nan 0.000 0.424 161 N N 3.594 122.487 118.700 0.322 0.000 2.400 161 N HA 0.287 5.027 4.740 -0.000 0.000 0.288 161 N C 0.518 175.989 175.510 -0.065 0.000 1.024 161 N CA -0.709 52.373 53.050 0.053 0.000 0.894 161 N CB 2.249 40.700 38.487 -0.058 0.000 1.173 161 N HN 0.669 nan 8.380 nan 0.000 0.487 162 R N 1.736 121.839 120.500 -0.660 0.000 2.117 162 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 162 R C 1.529 177.551 176.300 -0.464 0.000 1.143 162 R CA 2.149 57.512 56.100 -1.228 0.000 0.968 162 R CB -0.570 29.038 30.300 -1.153 0.000 0.863 162 R HN 0.656 nan 8.270 nan 0.000 0.444 163 S N -0.809 114.731 115.700 -0.268 0.000 2.555 163 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 163 S C 0.788 175.325 174.600 -0.105 0.000 0.978 163 S CA 0.837 58.947 58.200 -0.151 0.000 0.934 163 S CB 0.004 63.132 63.200 -0.120 0.000 0.766 163 S HN 0.291 nan 8.310 nan 0.000 0.533 164 D N 0.345 120.692 120.400 -0.089 0.000 2.340 164 D HA 0.290 4.930 4.640 -0.000 0.000 0.220 164 D C -0.588 175.412 176.300 -0.501 0.000 1.039 164 D CA 0.343 54.179 54.000 -0.273 0.000 0.866 164 D CB 0.074 40.664 40.800 -0.350 0.000 0.913 164 D HN 0.415 nan 8.370 nan 0.000 0.523 165 F N 0.049 120.006 119.950 0.012 0.000 2.576 165 F HA 0.234 4.760 4.527 -0.001 0.000 0.313 165 F C 0.684 176.512 175.800 0.047 0.000 1.078 165 F CA -1.393 56.661 58.000 0.090 0.000 0.921 165 F CB 1.276 40.443 39.000 0.278 0.000 1.232 165 F HN -0.355 nan 8.300 nan 0.000 0.459 166 S N 1.276 117.127 115.700 0.252 0.000 2.576 166 S HA 0.110 4.580 4.470 -0.000 0.000 0.272 166 S C 1.229 175.966 174.600 0.229 0.000 1.352 166 S CA -0.558 57.748 58.200 0.177 0.000 1.021 166 S CB 1.050 64.335 63.200 0.141 0.000 0.887 166 S HN 0.859 nan 8.310 nan 0.000 0.542 167 K N 0.791 121.285 120.400 0.158 0.000 2.044 167 K HA -0.287 4.032 4.320 -0.000 0.000 0.210 167 K C 2.370 179.100 176.600 0.217 0.000 1.049 167 K CA 2.099 58.494 56.287 0.179 0.000 0.927 167 K CB -0.421 32.151 32.500 0.120 0.000 0.713 167 K HN 0.862 nan 8.250 nan 0.000 0.443 168 Q N 0.406 120.307 119.800 0.168 0.000 2.030 168 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 168 Q C 1.368 177.463 176.000 0.158 0.000 0.986 168 Q CA 2.282 58.172 55.803 0.145 0.000 0.843 168 Q CB 0.011 28.817 28.738 0.113 0.000 0.904 168 Q HN 0.315 nan 8.270 nan 0.000 0.420 169 D N -0.465 120.058 120.400 0.205 0.000 2.183 169 D HA -0.156 4.484 4.640 -0.000 0.000 0.203 169 D C 1.336 177.727 176.300 0.151 0.000 0.969 169 D CA 0.664 54.797 54.000 0.222 0.000 0.842 169 D CB -0.546 40.469 40.800 0.358 0.000 0.957 169 D HN 0.473 nan 8.370 nan 0.000 0.484 170 W N 2.108 123.397 121.300 -0.017 0.000 2.333 170 W HA -0.192 4.468 4.660 -0.000 0.000 0.316 170 W C 1.729 178.158 176.519 -0.150 0.000 1.215 170 W CA 1.262 58.480 57.345 -0.211 0.000 1.278 170 W CB 0.029 29.442 29.460 -0.079 0.000 1.154 170 W HN 0.016 nan 8.180 nan 0.000 0.486 171 E N 0.308 120.549 120.200 0.070 0.000 2.085 171 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 171 E C 2.327 178.911 176.600 -0.027 0.000 0.994 171 E CA 1.389 57.807 56.400 0.031 0.000 0.801 171 E CB -0.500 29.321 29.700 0.201 0.000 0.743 171 E HN 0.281 nan 8.360 nan 0.000 0.453 172 A N 1.512 124.320 122.820 -0.021 0.000 1.883 172 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 172 A C 2.146 179.657 177.584 -0.122 0.000 1.186 172 A CA 1.340 53.356 52.037 -0.034 0.000 0.624 172 A CB -0.407 18.596 19.000 0.005 0.000 0.822 172 A HN 0.135 nan 8.150 nan 0.000 0.444 173 Q N -0.444 119.204 119.800 -0.254 0.000 2.077 173 Q HA -0.178 4.161 4.340 -0.000 0.000 0.206 173 Q C 2.189 177.968 176.000 -0.368 0.000 0.989 173 Q CA 1.505 57.082 55.803 -0.376 0.000 0.853 173 Q CB -0.492 27.824 28.738 -0.704 0.000 0.907 173 Q HN 0.677 nan 8.270 nan 0.000 0.418 174 I N 1.219 121.529 120.570 -0.434 0.000 2.233 174 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 174 I C 1.710 177.773 176.117 -0.090 0.000 1.093 174 I CA 1.065 62.181 61.300 -0.308 0.000 1.380 174 I CB -1.344 36.422 38.000 -0.389 0.000 1.067 174 I HN 0.119 nan 8.210 nan 0.000 0.413 175 D N 1.220 121.613 120.400 -0.010 0.000 2.123 175 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 175 D C 2.130 178.415 176.300 -0.025 0.000 0.992 175 D CA 1.219 55.233 54.000 0.024 0.000 0.833 175 D CB -0.247 40.570 40.800 0.030 0.000 0.954 175 D HN 0.330 nan 8.370 nan 0.000 0.455 176 K N 0.651 121.020 120.400 -0.052 0.000 2.032 176 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 176 K C 1.826 178.395 176.600 -0.052 0.000 1.048 176 K CA 1.152 57.411 56.287 -0.048 0.000 0.927 176 K CB 0.188 32.655 32.500 -0.055 0.000 0.712 176 K HN -0.045 nan 8.250 nan 0.000 0.441 177 E N 0.922 121.075 120.200 -0.078 0.000 2.058 177 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 177 E C 2.156 178.721 176.600 -0.058 0.000 0.997 177 E CA 1.167 57.522 56.400 -0.076 0.000 0.801 177 E CB -0.285 29.346 29.700 -0.115 0.000 0.746 177 E HN 0.398 nan 8.360 nan 0.000 0.450 178 L N 1.321 122.513 121.223 -0.052 0.000 2.093 178 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 178 L C 2.630 179.476 176.870 -0.039 0.000 1.085 178 L CA 1.317 56.127 54.840 -0.049 0.000 0.755 178 L CB -0.578 41.468 42.059 -0.022 0.000 0.904 178 L HN 0.134 nan 8.230 nan 0.000 0.435 179 S N -0.586 115.097 115.700 -0.029 0.000 2.442 179 S HA -0.215 4.255 4.470 -0.000 0.000 0.236 179 S C 1.608 176.199 174.600 -0.014 0.000 1.007 179 S CA 0.836 59.023 58.200 -0.021 0.000 0.965 179 S CB -0.251 62.938 63.200 -0.019 0.000 0.773 179 S HN 0.544 nan 8.310 nan 0.000 0.504 180 Q N 0.764 120.556 119.800 -0.013 0.000 2.222 180 Q HA 0.284 4.624 4.340 -0.000 0.000 0.206 180 Q C -0.536 175.479 176.000 0.024 0.000 0.877 180 Q CA -0.366 55.439 55.803 0.003 0.000 0.958 180 Q CB 0.056 28.795 28.738 0.001 0.000 1.075 180 Q HN 0.441 nan 8.270 nan 0.000 0.483 181 N N 1.812 120.516 118.700 0.007 0.000 2.740 181 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 181 N C -1.131 174.386 175.510 0.011 0.000 1.062 181 N CA 0.977 54.038 53.050 0.020 0.000 0.704 181 N CB -1.035 37.519 38.487 0.111 0.000 0.968 181 N HN 0.487 nan 8.380 nan 0.000 0.547 182 Q N -0.159 119.615 119.800 -0.044 0.000 2.523 182 Q HA 0.339 4.679 4.340 -0.000 0.000 0.251 182 Q C -2.464 173.461 176.000 -0.124 0.000 1.033 182 Q CA -1.510 54.287 55.803 -0.010 0.000 0.746 182 Q CB 1.561 30.320 28.738 0.034 0.000 1.189 182 Q HN 0.072 nan 8.270 nan 0.000 0.508 183 P HA -0.079 nan 4.420 nan 0.000 0.267 183 P C -0.746 176.470 177.300 -0.140 0.000 1.201 183 P CA 0.063 63.010 63.100 -0.255 0.000 0.775 183 P CB 0.681 32.156 31.700 -0.376 0.000 0.854 184 V N 3.594 123.429 119.914 -0.132 0.000 2.417 184 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 184 V C -0.327 175.712 176.094 -0.092 0.000 1.024 184 V CA -0.712 61.525 62.300 -0.105 0.000 0.861 184 V CB 0.969 32.725 31.823 -0.111 0.000 0.985 184 V HN 0.418 nan 8.190 nan 0.000 0.436 185 Y N 5.602 125.786 120.300 -0.193 0.000 2.442 185 Y HA 0.464 5.014 4.550 -0.000 0.000 0.330 185 Y C -0.920 174.843 175.900 -0.229 0.000 1.129 185 Y CA 0.123 58.087 58.100 -0.228 0.000 1.365 185 Y CB 0.452 38.765 38.460 -0.245 0.000 1.233 185 Y HN 0.641 nan 8.280 nan 0.000 0.529 186 Y N 5.341 124.909 120.300 -1.219 0.000 2.544 186 Y HA 0.368 4.918 4.550 -0.000 0.000 0.342 186 Y C -1.348 173.613 175.900 -1.565 0.000 1.062 186 Y CA -0.812 56.677 58.100 -1.017 0.000 1.023 186 Y CB 1.660 39.664 38.460 -0.760 0.000 1.308 186 Y HN 0.700 nan 8.280 nan 0.000 0.457 187 Q N 2.875 122.177 119.800 -0.830 0.000 2.462 187 Q HA 0.864 5.204 4.340 -0.000 0.000 0.285 187 Q C -1.674 174.271 176.000 -0.092 0.000 1.035 187 Q CA -1.205 54.211 55.803 -0.647 0.000 0.799 187 Q CB 2.965 31.469 28.738 -0.390 0.000 1.452 187 Q HN 0.884 nan 8.270 nan 0.000 0.404 188 G N 0.054 108.970 108.800 0.193 0.000 2.660 188 G HA2 0.587 4.546 3.960 -0.000 0.000 0.290 188 G HA3 0.587 4.546 3.960 -0.000 0.000 0.290 188 G C -1.677 173.509 174.900 0.476 0.000 1.432 188 G CA -0.602 44.733 45.100 0.392 0.000 0.807 188 G HN 0.479 nan 8.290 nan 0.000 0.485 189 V N -0.278 119.902 119.914 0.444 0.000 2.709 189 V HA 0.916 5.036 4.120 -0.000 0.000 0.308 189 V C 0.631 176.897 176.094 0.287 0.000 1.062 189 V CA 0.188 62.722 62.300 0.390 0.000 0.901 189 V CB 1.502 33.463 31.823 0.229 0.000 1.003 189 V HN 1.321 nan 8.190 nan 0.000 0.425 190 G N 2.213 111.144 108.800 0.218 0.000 3.105 190 G HA2 0.491 4.451 3.960 -0.000 0.000 0.277 190 G HA3 0.491 4.451 3.960 -0.000 0.000 0.277 190 G C 0.447 175.364 174.900 0.028 0.000 1.375 190 G CA -0.102 45.024 45.100 0.043 0.000 0.962 190 G HN 0.770 nan 8.290 nan 0.000 0.541 191 K N -1.243 119.147 120.400 -0.017 0.000 2.160 191 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 191 K C 1.969 178.565 176.600 -0.007 0.000 1.047 191 K CA 2.173 58.453 56.287 -0.012 0.000 0.930 191 K CB -0.584 31.900 32.500 -0.027 0.000 0.720 191 K HN 0.425 nan 8.250 nan 0.000 0.450 192 V N -2.485 117.408 119.914 -0.034 0.000 3.141 192 V HA 0.230 4.350 4.120 -0.000 0.000 0.265 192 V C 0.991 177.141 176.094 0.092 0.000 1.126 192 V CA 0.470 62.763 62.300 -0.012 0.000 1.141 192 V CB -1.163 30.601 31.823 -0.099 0.000 0.743 192 V HN 0.680 nan 8.190 nan 0.000 0.492 193 G N -1.184 107.702 108.800 0.144 0.000 2.373 193 G HA2 0.382 4.342 3.960 -0.000 0.000 0.634 193 G HA3 0.382 4.342 3.960 -0.000 0.000 0.634 193 G C -0.214 174.920 174.900 0.390 0.000 1.267 193 G CA -0.366 44.864 45.100 0.216 0.000 1.008 193 G HN 1.281 nan 8.290 nan 0.000 0.497 194 G N -1.165 107.828 108.800 0.323 0.000 2.416 194 G HA2 0.737 4.697 3.960 -0.000 0.000 0.329 194 G HA3 0.737 4.697 3.960 -0.000 0.000 0.329 194 G C -1.026 173.992 174.900 0.198 0.000 1.173 194 G CA 0.178 45.462 45.100 0.306 0.000 0.929 194 G HN 1.339 nan 8.290 nan 0.000 0.475 195 H N -0.098 118.850 119.070 -0.204 0.000 3.012 195 H HA 0.714 5.270 4.556 -0.000 0.000 0.367 195 H C -0.620 174.572 175.328 -0.227 0.000 1.211 195 H CA -0.024 55.819 56.048 -0.341 0.000 1.139 195 H CB 2.038 31.246 29.762 -0.923 0.000 1.838 195 H HN 0.770 nan 8.280 nan 0.000 0.550 196 A N 3.277 125.651 122.820 -0.744 0.000 2.340 196 A HA 0.763 5.082 4.320 -0.000 0.000 0.331 196 A C -1.414 175.676 177.584 -0.823 0.000 1.140 196 A CA -0.229 51.309 52.037 -0.830 0.000 0.801 196 A CB 0.386 19.068 19.000 -0.529 0.000 1.234 196 A HN 0.623 nan 8.150 nan 0.000 0.469 197 F N -1.017 118.502 119.950 -0.717 0.000 3.169 197 F HA 0.706 5.233 4.527 -0.000 0.000 0.325 197 F C -1.254 174.223 175.800 -0.539 0.000 1.175 197 F CA -1.265 56.384 58.000 -0.585 0.000 0.887 197 F CB 0.936 39.613 39.000 -0.539 0.000 1.457 197 F HN 0.349 nan 8.300 nan 0.000 0.496 198 V N 2.776 122.555 119.914 -0.225 0.000 2.540 198 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 198 V C -0.644 175.319 176.094 -0.219 0.000 1.035 198 V CA -0.658 61.496 62.300 -0.243 0.000 0.873 198 V CB 1.702 33.401 31.823 -0.206 0.000 0.992 198 V HN 0.514 nan 8.190 nan 0.000 0.428 199 I N 5.096 125.552 120.570 -0.190 0.000 2.315 199 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 199 I C 0.292 176.349 176.117 -0.100 0.000 1.006 199 I CA -0.068 61.138 61.300 -0.157 0.000 1.265 199 I CB 1.361 39.252 38.000 -0.181 0.000 1.387 199 I HN 0.877 nan 8.210 nan 0.000 0.475 200 D N 3.426 123.804 120.400 -0.037 0.000 2.594 200 D HA 0.315 4.955 4.640 -0.000 0.000 0.256 200 D C 0.181 176.466 176.300 -0.025 0.000 1.393 200 D CA -0.176 53.776 54.000 -0.079 0.000 0.797 200 D CB 0.924 41.642 40.800 -0.137 0.000 1.110 200 D HN 0.592 nan 8.370 nan 0.000 0.495 201 G N -0.827 108.023 108.800 0.085 0.000 2.576 201 G HA2 0.701 4.661 3.960 -0.000 0.000 0.290 201 G HA3 0.701 4.661 3.960 -0.000 0.000 0.290 201 G C -1.879 173.090 174.900 0.116 0.000 1.442 201 G CA -0.266 44.887 45.100 0.087 0.000 0.792 201 G HN 0.556 nan 8.290 nan 0.000 0.491 202 A N -0.269 122.551 122.820 0.001 0.000 2.608 202 A HA 0.680 5.000 4.320 -0.000 0.000 0.292 202 A C -0.247 177.232 177.584 -0.175 0.000 1.066 202 A CA 0.329 52.240 52.037 -0.210 0.000 0.676 202 A CB 1.581 20.326 19.000 -0.425 0.000 1.277 202 A HN 1.056 nan 8.150 nan 0.000 0.413 203 D N -0.258 120.005 120.400 -0.228 0.000 2.339 203 D HA 0.328 4.968 4.640 -0.000 0.000 0.217 203 D C 1.153 177.367 176.300 -0.143 0.000 1.050 203 D CA 1.134 55.034 54.000 -0.167 0.000 0.856 203 D CB 0.213 40.917 40.800 -0.160 0.000 0.922 203 D HN 1.971 nan 8.370 nan 0.000 0.518 204 G N 0.264 108.956 108.800 -0.179 0.000 2.199 204 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 204 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 204 G C 0.968 175.823 174.900 -0.075 0.000 0.982 204 G CA 0.483 45.516 45.100 -0.111 0.000 0.632 204 G HN 0.498 nan 8.290 nan 0.000 0.529 205 R N -1.365 119.085 120.500 -0.084 0.000 2.444 205 R HA 0.333 4.673 4.340 -0.000 0.000 0.111 205 R C 1.379 177.690 176.300 0.019 0.000 1.456 205 R CA 0.019 56.117 56.100 -0.003 0.000 1.242 205 R CB -0.409 29.909 30.300 0.030 0.000 1.059 205 R HN 0.081 nan 8.270 nan 0.000 0.422 206 N N -0.127 118.624 118.700 0.085 0.000 2.356 206 N HA 0.121 4.861 4.740 -0.000 0.000 0.178 206 N C -0.510 174.985 175.510 -0.025 0.000 1.075 206 N CA 0.564 53.663 53.050 0.082 0.000 0.889 206 N CB 0.500 39.012 38.487 0.041 0.000 0.999 206 N HN -0.014 nan 8.380 nan 0.000 0.464 207 F N 0.165 120.056 119.950 -0.098 0.000 2.450 207 F HA 0.400 4.927 4.527 -0.000 0.000 0.332 207 F C -0.325 175.291 175.800 -0.308 0.000 1.093 207 F CA -0.709 57.270 58.000 -0.036 0.000 1.003 207 F CB 0.966 39.934 39.000 -0.053 0.000 1.151 207 F HN -0.170 nan 8.300 nan 0.000 0.474 208 Y N 0.814 121.282 120.300 0.280 0.000 2.512 208 Y HA 0.283 4.833 4.550 -0.001 0.000 0.348 208 Y C -0.179 175.913 175.900 0.319 0.000 0.990 208 Y CA -1.030 57.197 58.100 0.212 0.000 1.033 208 Y CB 1.425 39.913 38.460 0.046 0.000 1.259 208 Y HN 0.479 nan 8.280 nan 0.000 0.461 209 H N 2.506 121.759 119.070 0.305 0.000 2.548 209 H HA 0.592 5.148 4.556 -0.000 0.000 0.331 209 H C -1.370 173.931 175.328 -0.046 0.000 1.093 209 H CA -0.110 56.014 56.048 0.128 0.000 1.367 209 H CB 1.070 30.869 29.762 0.061 0.000 1.455 209 H HN 0.485 nan 8.280 nan 0.000 0.519 210 V N 5.735 125.244 119.914 -0.674 0.000 2.604 210 V HA 0.116 4.236 4.120 -0.000 0.000 0.305 210 V C 0.202 175.720 176.094 -0.960 0.000 1.043 210 V CA -1.062 60.731 62.300 -0.844 0.000 0.888 210 V CB 1.746 32.716 31.823 -1.422 0.000 0.995 210 V HN 0.731 nan 8.190 nan 0.000 0.429 211 N N 2.765 121.062 118.700 -0.671 0.000 2.511 211 N HA 0.247 4.986 4.740 -0.000 0.000 0.249 211 N C -0.056 175.181 175.510 -0.454 0.000 0.971 211 N CA -0.509 52.297 53.050 -0.407 0.000 0.938 211 N CB 1.188 39.576 38.487 -0.165 0.000 1.131 211 N HN 0.736 nan 8.380 nan 0.000 0.505 212 W N 2.410 123.550 121.300 -0.265 0.000 3.047 212 W HA 0.236 4.896 4.660 0.000 0.000 0.250 212 W C 1.652 177.851 176.519 -0.533 0.000 1.314 212 W CA 0.068 57.101 57.345 -0.520 0.000 1.540 212 W CB 0.332 29.257 29.460 -0.890 0.000 1.127 212 W HN 0.784 nan 8.180 nan 0.000 0.679 213 G N -0.631 108.115 108.800 -0.089 0.000 2.160 213 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.251 213 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.251 213 G C 0.014 174.970 174.900 0.094 0.000 1.008 213 G CA 0.066 45.142 45.100 -0.039 0.000 0.724 213 G HN 0.339 nan 8.290 nan 0.000 0.514 214 W N 0.211 121.642 121.300 0.219 0.000 2.764 214 W HA 0.514 5.174 4.660 0.000 0.000 0.427 214 W C 1.411 178.017 176.519 0.145 0.000 0.896 214 W CA -0.807 56.634 57.345 0.159 0.000 2.307 214 W CB -0.409 29.130 29.460 0.132 0.000 1.192 214 W HN 1.177 nan 8.180 nan 0.000 0.731 215 G N 0.650 109.644 108.800 0.324 0.000 2.189 215 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.267 215 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.267 215 G C 1.112 176.162 174.900 0.249 0.000 0.975 215 G CA 0.782 46.053 45.100 0.285 0.000 0.644 215 G HN 0.998 nan 8.290 nan 0.000 0.537 216 G N -2.637 106.329 108.800 0.276 0.000 2.421 216 G HA2 0.086 4.045 3.960 -0.000 0.000 0.188 216 G HA3 0.086 4.045 3.960 -0.000 0.000 0.188 216 G C 0.424 175.478 174.900 0.255 0.000 1.001 216 G CA 0.238 45.468 45.100 0.217 0.000 0.693 216 G HN 1.518 nan 8.290 nan 0.000 0.479 217 V N 1.865 121.959 119.914 0.301 0.000 2.617 217 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 217 V C 1.705 178.051 176.094 0.419 0.000 1.040 217 V CA 1.812 64.285 62.300 0.288 0.000 1.149 217 V CB 0.886 32.842 31.823 0.222 0.000 0.914 217 V HN 1.182 nan 8.190 nan 0.000 0.487 218 S N 1.370 117.260 115.700 0.317 0.000 2.929 218 S HA -0.170 4.299 4.470 -0.000 0.000 0.271 218 S C 0.367 175.343 174.600 0.627 0.000 1.295 218 S CA 1.164 59.583 58.200 0.365 0.000 1.277 218 S CB -1.061 62.248 63.200 0.181 0.000 1.557 218 S HN 1.007 nan 8.310 nan 0.000 0.666 219 D N 1.136 121.845 120.400 0.515 0.000 2.449 219 D HA 0.520 5.160 4.640 -0.000 0.000 0.236 219 D C 0.911 177.282 176.300 0.118 0.000 1.149 219 D CA 1.831 55.991 54.000 0.265 0.000 0.878 219 D CB 0.608 41.483 40.800 0.126 0.000 1.198 219 D HN 0.652 nan 8.370 nan 0.000 0.446 220 G N -0.013 108.681 108.800 -0.176 0.000 2.368 220 G HA2 0.202 4.162 3.960 -0.000 0.000 0.269 220 G HA3 0.202 4.162 3.960 -0.000 0.000 0.269 220 G C -1.580 172.973 174.900 -0.579 0.000 1.291 220 G CA -0.992 43.813 45.100 -0.492 0.000 0.903 220 G HN 0.275 nan 8.290 nan 0.000 0.483 221 F N 0.284 120.097 119.950 -0.229 0.000 2.420 221 F HA 0.823 5.350 4.527 -0.000 0.000 0.342 221 F C -0.285 175.288 175.800 -0.379 0.000 1.113 221 F CA -0.442 57.504 58.000 -0.089 0.000 1.059 221 F CB 1.669 40.692 39.000 0.038 0.000 1.128 221 F HN 0.267 nan 8.300 nan 0.000 0.475 222 F N 0.707 120.914 119.950 0.429 0.000 2.619 222 F HA 0.527 5.054 4.527 -0.000 0.000 0.308 222 F C -0.182 175.610 175.800 -0.014 0.000 1.097 222 F CA -1.281 56.842 58.000 0.205 0.000 0.953 222 F CB 1.792 40.871 39.000 0.132 0.000 1.287 222 F HN 0.253 nan 8.300 nan 0.000 0.446 223 R N 2.112 122.560 120.500 -0.086 0.000 2.490 223 R HA 0.361 4.700 4.340 -0.000 0.000 0.280 223 R C 0.823 177.157 176.300 0.057 0.000 1.077 223 R CA -0.521 55.491 56.100 -0.147 0.000 1.065 223 R CB 0.735 30.876 30.300 -0.266 0.000 1.003 223 R HN 0.725 nan 8.270 nan 0.000 0.470 224 L N 1.556 122.806 121.223 0.046 0.000 2.265 224 L HA -0.178 4.161 4.340 -0.000 0.000 0.215 224 L C 1.249 178.175 176.870 0.094 0.000 1.117 224 L CA 1.083 55.936 54.840 0.021 0.000 0.782 224 L CB -0.398 41.671 42.059 0.015 0.000 0.914 224 L HN 0.727 nan 8.230 nan 0.000 0.441 225 D N -0.536 119.907 120.400 0.071 0.000 2.340 225 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 225 D C 0.751 177.092 176.300 0.069 0.000 1.081 225 D CA 0.316 54.356 54.000 0.066 0.000 0.842 225 D CB 0.406 41.230 40.800 0.041 0.000 0.934 225 D HN 0.106 nan 8.370 nan 0.000 0.511 226 A N 0.726 123.600 122.820 0.090 0.000 3.365 226 A HA 0.351 4.671 4.320 -0.000 0.000 0.258 226 A C -0.260 177.440 177.584 0.193 0.000 0.964 226 A CA -0.584 51.520 52.037 0.111 0.000 0.988 226 A CB -0.452 18.607 19.000 0.100 0.000 1.193 226 A HN 0.185 nan 8.150 nan 0.000 0.508 227 L N 1.680 122.985 121.223 0.137 0.000 2.384 227 L HA 0.186 4.526 4.340 -0.000 0.000 0.258 227 L C -0.440 176.390 176.870 -0.067 0.000 1.266 227 L CA -0.263 54.632 54.840 0.092 0.000 1.162 227 L CB -0.421 41.740 42.059 0.170 0.000 1.375 227 L HN 0.408 nan 8.230 nan 0.000 0.420 228 N N 2.744 121.423 118.700 -0.034 0.000 2.904 228 N HA 0.282 5.022 4.740 -0.000 0.000 0.257 228 N C -2.502 172.973 175.510 -0.058 0.000 1.363 228 N CA -1.216 51.759 53.050 -0.126 0.000 0.856 228 N CB 0.856 39.342 38.487 -0.001 0.000 1.166 228 N HN 0.180 nan 8.380 nan 0.000 0.499 229 P HA 0.037 nan 4.420 nan 0.000 0.269 229 P C 0.984 178.222 177.300 -0.103 0.000 1.215 229 P CA -0.099 62.806 63.100 -0.326 0.000 0.780 229 P CB 0.938 31.985 31.700 -1.088 0.000 0.898 230 S N 1.347 117.068 115.700 0.035 0.000 2.440 230 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 230 S C 1.886 176.435 174.600 -0.085 0.000 1.010 230 S CA 0.995 59.195 58.200 0.000 0.000 0.972 230 S CB -1.269 61.957 63.200 0.042 0.000 0.774 230 S HN 0.560 nan 8.310 nan 0.000 0.501 231 A N 1.635 124.366 122.820 -0.148 0.000 2.125 231 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 231 A C 2.108 179.538 177.584 -0.257 0.000 1.156 231 A CA 1.007 52.885 52.037 -0.265 0.000 0.671 231 A CB -0.735 17.945 19.000 -0.532 0.000 0.794 231 A HN 0.611 nan 8.150 nan 0.000 0.459 232 L N -1.314 119.780 121.223 -0.216 0.000 2.478 232 L HA 0.200 4.539 4.340 -0.000 0.000 0.223 232 L C 1.460 178.244 176.870 -0.144 0.000 1.140 232 L CA 0.325 55.044 54.840 -0.200 0.000 0.842 232 L CB -1.228 40.676 42.059 -0.259 0.000 0.953 232 L HN 0.597 nan 8.230 nan 0.000 0.452 241 F N 1.547 121.535 119.950 0.062 0.000 2.669 241 F HA 0.322 4.848 4.527 -0.000 0.000 0.353 241 F C 1.323 177.251 175.800 0.213 0.000 1.192 241 F CA -0.508 57.602 58.000 0.183 0.000 1.317 241 F CB -0.068 39.127 39.000 0.325 0.000 1.652 241 F HN 0.343 nan 8.300 nan 0.000 0.608 242 N N -0.406 118.432 118.700 0.231 0.000 2.322 242 N HA 0.123 4.862 4.740 -0.000 0.000 0.181 242 N C 1.181 176.777 175.510 0.144 0.000 1.088 242 N CA -0.064 53.089 53.050 0.172 0.000 0.885 242 N CB 0.464 39.004 38.487 0.088 0.000 1.013 242 N HN 0.432 nan 8.380 nan 0.000 0.472 243 G N -1.001 107.898 108.800 0.165 0.000 2.461 243 G HA2 0.260 4.220 3.960 -0.000 0.000 0.329 243 G HA3 0.260 4.220 3.960 -0.000 0.000 0.329 243 G C -0.477 174.562 174.900 0.232 0.000 1.170 243 G CA -0.432 44.760 45.100 0.152 0.000 0.935 243 G HN 0.332 nan 8.290 nan 0.000 0.492 244 Y N -1.056 119.250 120.300 0.009 0.000 3.589 244 Y HA -0.234 4.316 4.550 0.000 0.000 0.218 244 Y C 0.923 176.804 175.900 -0.031 0.000 1.234 244 Y CA 0.543 58.639 58.100 -0.006 0.000 1.576 244 Y CB -1.359 37.116 38.460 0.026 0.000 1.487 244 Y HN 0.592 nan 8.280 nan 0.000 0.616 245 Q N 1.034 120.769 119.800 -0.108 0.000 2.314 245 Q HA 0.463 4.803 4.340 -0.000 0.000 0.258 245 Q C 0.220 175.998 176.000 -0.370 0.000 0.954 245 Q CA 0.451 56.140 55.803 -0.191 0.000 0.890 245 Q CB 1.383 30.040 28.738 -0.135 0.000 1.210 245 Q HN 0.457 nan 8.270 nan 0.000 0.410 246 S N 0.137 115.608 115.700 -0.382 0.000 2.638 246 S HA 0.903 5.373 4.470 -0.000 0.000 0.274 246 S C -1.337 173.022 174.600 -0.402 0.000 1.157 246 S CA -0.879 57.156 58.200 -0.276 0.000 0.826 246 S CB 1.955 65.023 63.200 -0.220 0.000 1.139 246 S HN 0.688 nan 8.310 nan 0.000 0.474 247 A N 0.457 123.152 122.820 -0.208 0.000 2.515 247 A HA 0.824 5.144 4.320 -0.000 0.000 0.296 247 A C -1.300 176.203 177.584 -0.135 0.000 1.094 247 A CA -0.848 51.029 52.037 -0.267 0.000 0.718 247 A CB 1.693 20.446 19.000 -0.413 0.000 1.307 247 A HN 1.126 nan 8.150 nan 0.000 0.408 248 V N 2.036 121.924 119.914 -0.043 0.000 2.357 248 V HA 0.544 4.664 4.120 -0.000 0.000 0.284 248 V C 0.209 176.183 176.094 -0.201 0.000 1.018 248 V CA -0.250 61.957 62.300 -0.155 0.000 0.841 248 V CB 0.830 32.530 31.823 -0.206 0.000 0.991 248 V HN 1.074 nan 8.190 nan 0.000 0.437 249 V N 1.806 121.522 119.914 -0.329 0.000 3.204 249 V HA 1.027 5.146 4.120 -0.000 0.000 0.316 249 V C 0.976 176.934 176.094 -0.226 0.000 1.160 249 V CA -0.134 61.987 62.300 -0.298 0.000 1.044 249 V CB 1.226 32.825 31.823 -0.374 0.000 1.136 249 V HN 1.383 nan 8.190 nan 0.000 0.455 250 G N 0.595 109.321 108.800 -0.123 0.000 2.160 250 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 250 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 250 G C -0.106 174.766 174.900 -0.047 0.000 1.008 250 G CA 0.405 45.486 45.100 -0.031 0.000 0.724 250 G HN 1.067 nan 8.290 nan 0.000 0.514 251 I N 1.177 121.695 120.570 -0.086 0.000 2.389 251 I HA 0.364 4.533 4.170 -0.000 0.000 0.295 251 I C 0.725 176.750 176.117 -0.152 0.000 1.117 251 I CA 0.310 61.536 61.300 -0.123 0.000 1.317 251 I CB 0.225 38.110 38.000 -0.190 0.000 1.431 251 I HN 0.405 nan 8.210 nan 0.000 0.521 252 K N 5.949 126.269 120.400 -0.133 0.000 2.556 252 K HA 0.661 4.981 4.320 -0.000 0.000 0.274 252 K C -3.197 173.162 176.600 -0.403 0.000 0.966 252 K CA -1.889 54.203 56.287 -0.324 0.000 0.865 252 K CB 1.489 33.889 32.500 -0.167 0.000 1.444 252 K HN -0.069 nan 8.250 nan 0.000 0.433 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 62.388 63.100 -1.187 0.000 0.800 253 P CB 0.000 31.114 31.700 -0.977 0.000 0.726