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 1tzj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXXS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 N N 0.577 119.317 118.700 0.067 0.000 2.699 2 N HA 0.377 5.117 4.740 -0.000 0.000 0.271 2 N C -1.214 174.392 175.510 0.160 0.000 1.216 2 N CA -0.630 52.466 53.050 0.076 0.000 0.844 2 N CB 1.727 40.240 38.487 0.043 0.000 1.462 2 N HN 0.862 nan 8.380 nan 0.000 0.555 3 L N 2.896 124.212 121.223 0.155 0.000 2.209 3 L HA 0.261 4.601 4.340 -0.000 0.000 0.207 3 L C 1.558 178.632 176.870 0.339 0.000 1.094 3 L CA 1.672 56.663 54.840 0.252 0.000 0.790 3 L CB -0.277 41.833 42.059 0.084 0.000 0.932 3 L HN 0.625 nan 8.230 nan 0.000 0.447 4 Q N 0.344 120.251 119.800 0.180 0.000 2.376 4 Q HA -0.199 4.140 4.340 -0.000 0.000 0.211 4 Q C 2.391 178.436 176.000 0.076 0.000 0.986 4 Q CA 2.039 57.920 55.803 0.131 0.000 0.886 4 Q CB -0.832 27.942 28.738 0.060 0.000 0.927 4 Q HN 0.620 nan 8.270 nan 0.000 0.457 5 R N 0.167 120.657 120.500 -0.018 0.000 2.152 5 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 5 R C 0.363 176.443 176.300 -0.366 0.000 1.117 5 R CA 1.226 57.157 56.100 -0.282 0.000 0.981 5 R CB -1.056 28.921 30.300 -0.539 0.000 0.870 5 R HN 0.228 nan 8.270 nan 0.000 0.451 6 F N 1.579 121.601 119.950 0.121 0.000 2.410 6 F HA 0.437 4.964 4.527 -0.000 0.000 0.349 6 F C -1.718 174.204 175.800 0.204 0.000 1.117 6 F CA -3.312 54.798 58.000 0.183 0.000 1.104 6 F CB 1.560 40.706 39.000 0.242 0.000 1.122 6 F HN 0.007 nan 8.300 nan 0.000 0.483 7 P HA 0.159 nan 4.420 nan 0.000 0.271 7 P C -0.971 176.319 177.300 -0.016 0.000 1.218 7 P CA -0.487 62.676 63.100 0.104 0.000 0.780 7 P CB 1.359 33.105 31.700 0.076 0.000 0.901 8 R N 2.244 122.632 120.500 -0.186 0.000 2.513 8 R HA 0.324 4.664 4.340 -0.000 0.000 0.301 8 R C -1.499 174.676 176.300 -0.210 0.000 0.968 8 R CA -0.809 55.026 56.100 -0.441 0.000 0.872 8 R CB 0.975 30.866 30.300 -0.680 0.000 1.177 8 R HN 0.433 nan 8.270 nan 0.000 0.444 9 Y N 6.822 126.980 120.300 -0.236 0.000 2.404 9 Y HA 0.331 4.881 4.550 -0.000 0.000 0.344 9 Y C -1.944 173.877 175.900 -0.132 0.000 0.970 9 Y CA -2.524 55.493 58.100 -0.138 0.000 1.180 9 Y CB 1.089 39.488 38.460 -0.101 0.000 1.138 9 Y HN 0.469 nan 8.280 nan 0.000 0.510 10 P HA -0.050 nan 4.420 nan 0.000 0.256 10 P C -0.161 177.147 177.300 0.013 0.000 1.189 10 P CA 0.838 63.856 63.100 -0.136 0.000 0.808 10 P CB 0.578 32.158 31.700 -0.199 0.000 0.793 11 L N 2.519 123.736 121.223 -0.009 0.000 2.966 11 L HA 0.152 4.492 4.340 -0.000 0.000 0.262 11 L C 1.315 178.062 176.870 -0.205 0.000 1.165 11 L CA 0.133 54.935 54.840 -0.064 0.000 0.978 11 L CB 0.423 42.465 42.059 -0.028 0.000 1.337 11 L HN 0.363 nan 8.230 nan 0.000 0.563 12 T N -4.872 109.567 114.554 -0.191 0.000 2.910 12 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 12 T C 0.491 175.054 174.700 -0.228 0.000 1.050 12 T CA -0.499 61.434 62.100 -0.277 0.000 1.011 12 T CB 1.165 69.947 68.868 -0.144 0.000 1.195 12 T HN -0.144 nan 8.240 nan 0.000 0.540 13 F N 1.095 121.026 119.950 -0.031 0.000 2.558 13 F HA 0.466 4.993 4.527 -0.000 0.000 0.298 13 F C 1.922 177.704 175.800 -0.030 0.000 1.119 13 F CA 0.769 58.751 58.000 -0.030 0.000 1.451 13 F CB -0.624 38.364 39.000 -0.020 0.000 1.091 13 F HN 1.220 nan 8.300 nan 0.000 0.563 14 G N -0.745 108.125 108.800 0.117 0.000 2.302 14 G HA2 0.053 4.013 3.960 -0.000 0.000 0.276 14 G HA3 0.053 4.013 3.960 -0.000 0.000 0.276 14 G C -2.822 172.104 174.900 0.043 0.000 1.316 14 G CA -1.073 44.061 45.100 0.057 0.000 0.988 14 G HN -0.140 nan 8.290 nan 0.000 0.479 15 P HA 0.297 nan 4.420 nan 0.000 0.266 15 P C 0.485 177.802 177.300 0.027 0.000 1.195 15 P CA 0.734 63.834 63.100 -0.000 0.000 0.768 15 P CB 0.372 32.059 31.700 -0.021 0.000 0.838 16 T N 0.921 115.489 114.554 0.024 0.000 2.869 16 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 16 T C -2.131 172.595 174.700 0.043 0.000 0.987 16 T CA -1.955 60.180 62.100 0.059 0.000 1.109 16 T CB 0.337 69.260 68.868 0.092 0.000 0.932 16 T HN 0.296 nan 8.240 nan 0.000 0.518 17 P HA 0.354 nan 4.420 nan 0.000 0.275 17 P C -0.630 176.718 177.300 0.080 0.000 1.228 17 P CA -0.522 62.615 63.100 0.061 0.000 0.786 17 P CB 0.789 32.528 31.700 0.064 0.000 0.927 18 I N 2.327 122.953 120.570 0.093 0.000 2.377 18 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 18 I C 0.539 176.778 176.117 0.205 0.000 0.987 18 I CA -0.523 60.860 61.300 0.139 0.000 1.185 18 I CB 1.408 39.486 38.000 0.131 0.000 1.341 18 I HN 0.258 nan 8.210 nan 0.000 0.455 19 Q N 6.809 126.747 119.800 0.230 0.000 2.394 19 Q HA 0.491 4.831 4.340 -0.000 0.000 0.273 19 Q C -2.608 173.526 176.000 0.223 0.000 1.089 19 Q CA -1.988 53.938 55.803 0.206 0.000 0.812 19 Q CB 2.384 31.200 28.738 0.130 0.000 1.353 19 Q HN 0.297 nan 8.270 nan 0.000 0.438 20 P HA 0.158 nan 4.420 nan 0.000 0.278 20 P C -0.797 176.445 177.300 -0.096 0.000 1.238 20 P CA -0.166 62.864 63.100 -0.116 0.000 0.794 20 P CB 0.618 32.259 31.700 -0.098 0.000 0.955 21 L N 1.683 122.803 121.223 -0.172 0.000 2.825 21 L HA 0.333 4.673 4.340 -0.000 0.000 0.236 21 L C 1.454 178.261 176.870 -0.104 0.000 1.301 21 L CA -0.380 54.405 54.840 -0.092 0.000 0.977 21 L CB 0.145 42.163 42.059 -0.069 0.000 1.300 21 L HN 0.410 nan 8.230 nan 0.000 0.486 22 A N 1.090 123.854 122.820 -0.093 0.000 1.865 22 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 22 A C 2.371 179.939 177.584 -0.027 0.000 1.191 22 A CA 1.400 53.399 52.037 -0.064 0.000 0.623 22 A CB -0.186 18.785 19.000 -0.049 0.000 0.826 22 A HN 0.572 nan 8.150 nan 0.000 0.444 23 R N -1.134 119.354 120.500 -0.021 0.000 2.083 23 R HA -0.160 4.179 4.340 -0.000 0.000 0.237 23 R C 2.152 178.460 176.300 0.013 0.000 1.137 23 R CA 1.579 57.677 56.100 -0.002 0.000 0.951 23 R CB -0.813 29.479 30.300 -0.014 0.000 0.851 23 R HN 0.503 nan 8.270 nan 0.000 0.434 24 L N 0.997 122.209 121.223 -0.019 0.000 2.056 24 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 24 L C 2.098 178.986 176.870 0.030 0.000 1.078 24 L CA 1.789 56.620 54.840 -0.016 0.000 0.749 24 L CB -0.557 41.463 42.059 -0.065 0.000 0.901 24 L HN -0.015 nan 8.230 nan 0.000 0.433 25 S N -0.262 115.436 115.700 -0.004 0.000 2.359 25 S HA -0.270 4.200 4.470 -0.000 0.000 0.224 25 S C 1.970 176.580 174.600 0.017 0.000 1.035 25 S CA 1.812 60.010 58.200 -0.005 0.000 1.018 25 S CB -0.378 62.807 63.200 -0.025 0.000 0.876 25 S HN 0.509 nan 8.310 nan 0.000 0.448 26 K N 0.418 120.835 120.400 0.028 0.000 2.097 26 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 26 K C 2.085 178.707 176.600 0.038 0.000 1.049 26 K CA 1.633 57.936 56.287 0.027 0.000 0.933 26 K CB -0.240 32.276 32.500 0.026 0.000 0.717 26 K HN 0.491 nan 8.250 nan 0.000 0.442 27 H N 0.196 119.253 119.070 -0.021 0.000 2.387 27 H HA -0.030 4.525 4.556 -0.000 0.000 0.299 27 H C 1.489 176.807 175.328 -0.016 0.000 1.090 27 H CA 1.763 57.800 56.048 -0.019 0.000 1.332 27 H CB 0.074 29.823 29.762 -0.022 0.000 1.386 27 H HN 0.170 nan 8.280 nan 0.000 0.516 28 L N -1.072 120.195 121.223 0.074 0.000 2.599 28 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 28 L C 1.618 178.474 176.870 -0.024 0.000 1.141 28 L CA 0.654 55.511 54.840 0.029 0.000 0.877 28 L CB 0.425 42.530 42.059 0.075 0.000 1.009 28 L HN 0.703 nan 8.230 nan 0.000 0.447 29 G N -1.677 107.099 108.800 -0.040 0.000 2.551 29 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.186 29 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.186 29 G C 0.916 175.795 174.900 -0.036 0.000 1.002 29 G CA -0.299 44.776 45.100 -0.041 0.000 0.723 29 G HN 0.349 nan 8.290 nan 0.000 0.481 30 G N 0.211 108.989 108.800 -0.037 0.000 2.184 30 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 30 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 30 G C 1.080 175.915 174.900 -0.109 0.000 0.975 30 G CA 1.606 46.680 45.100 -0.043 0.000 0.642 30 G HN 0.845 nan 8.290 nan 0.000 0.536 31 K N -0.604 119.731 120.400 -0.108 0.000 2.365 31 K HA 0.300 4.620 4.320 -0.000 0.000 0.197 31 K C 0.550 177.003 176.600 -0.245 0.000 1.042 31 K CA 0.954 57.160 56.287 -0.134 0.000 0.987 31 K CB 0.655 33.121 32.500 -0.055 0.000 0.779 31 K HN 0.336 nan 8.250 nan 0.000 0.484 32 V N 2.441 122.200 119.914 -0.258 0.000 2.531 32 V HA 0.140 4.260 4.120 -0.000 0.000 0.301 32 V C -0.672 175.230 176.094 -0.320 0.000 1.034 32 V CA -1.025 61.109 62.300 -0.276 0.000 0.865 32 V CB 1.597 33.365 31.823 -0.092 0.000 0.995 32 V HN 0.196 nan 8.190 nan 0.000 0.424 33 H N 5.444 124.517 119.070 0.006 0.000 2.705 33 H HA 0.481 5.037 4.556 -0.000 0.000 0.291 33 H C -0.462 174.885 175.328 0.031 0.000 1.085 33 H CA -0.191 55.850 56.048 -0.012 0.000 1.357 33 H CB 1.007 30.807 29.762 0.063 0.000 1.419 33 H HN 0.431 nan 8.280 nan 0.000 0.462 34 L N 4.250 125.458 121.223 -0.025 0.000 2.309 34 L HA 0.376 4.716 4.340 -0.000 0.000 0.282 34 L C -0.547 176.251 176.870 -0.120 0.000 1.036 34 L CA -0.715 54.138 54.840 0.022 0.000 0.806 34 L CB 0.609 42.658 42.059 -0.016 0.000 1.220 34 L HN 0.427 nan 8.230 nan 0.000 0.429 35 Y N 0.786 121.169 120.300 0.138 0.000 2.665 35 Y HA 0.805 5.355 4.550 -0.000 0.000 0.336 35 Y C -0.100 175.885 175.900 0.143 0.000 1.085 35 Y CA -1.188 57.003 58.100 0.151 0.000 1.096 35 Y CB 2.056 40.643 38.460 0.212 0.000 1.301 35 Y HN 0.536 nan 8.280 nan 0.000 0.493 36 A N 1.325 124.335 122.820 0.317 0.000 2.408 36 A HA 0.639 4.959 4.320 -0.000 0.000 0.295 36 A C -1.421 176.300 177.584 0.229 0.000 1.040 36 A CA -0.925 51.299 52.037 0.310 0.000 0.707 36 A CB 1.362 20.558 19.000 0.327 0.000 1.235 36 A HN 0.650 nan 8.150 nan 0.000 0.418 37 K N 2.084 122.604 120.400 0.201 0.000 2.234 37 K HA 0.382 4.702 4.320 -0.000 0.000 0.277 37 K C -0.478 176.252 176.600 0.216 0.000 1.038 37 K CA -0.658 55.728 56.287 0.165 0.000 0.888 37 K CB 0.578 33.177 32.500 0.166 0.000 1.091 37 K HN 0.588 nan 8.250 nan 0.000 0.467 38 R N 4.081 124.680 120.500 0.166 0.000 2.891 38 R HA 0.046 4.386 4.340 -0.000 0.000 0.248 38 R C 0.048 176.425 176.300 0.128 0.000 1.439 38 R CA -0.133 56.045 56.100 0.130 0.000 1.288 38 R CB 0.323 30.670 30.300 0.079 0.000 1.212 38 R HN 0.711 nan 8.270 nan 0.000 0.605 39 E N 1.172 121.477 120.200 0.176 0.000 2.274 39 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 39 E C 0.965 177.628 176.600 0.104 0.000 0.996 39 E CA 0.827 57.334 56.400 0.178 0.000 0.840 39 E CB 0.242 30.097 29.700 0.259 0.000 0.772 39 E HN 0.529 nan 8.360 nan 0.000 0.491 40 D N -0.399 120.016 120.400 0.024 0.000 2.378 40 D HA -0.115 4.525 4.640 -0.000 0.000 0.222 40 D C 0.795 177.100 176.300 0.009 0.000 0.980 40 D CA 0.275 54.245 54.000 -0.050 0.000 0.907 40 D CB -0.347 40.227 40.800 -0.377 0.000 0.899 40 D HN 0.043 nan 8.370 nan 0.000 0.527 41 C N 1.852 121.182 119.300 0.050 0.000 2.741 41 C HA 0.213 4.673 4.460 -0.000 0.000 0.267 41 C C 1.540 176.644 174.990 0.190 0.000 1.549 41 C CA -0.654 58.440 59.018 0.127 0.000 1.772 41 C CB -1.235 26.569 27.740 0.105 0.000 2.962 41 C HN 0.371 nan 8.230 nan 0.000 0.514 42 N N 0.431 119.196 118.700 0.107 0.000 2.412 42 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 42 N C 0.176 175.547 175.510 -0.232 0.000 1.101 42 N CA 0.543 53.621 53.050 0.047 0.000 0.881 42 N CB 0.217 38.717 38.487 0.021 0.000 0.969 42 N HN 0.412 nan 8.380 nan 0.000 0.459 43 S N -2.468 113.030 115.700 -0.337 0.000 2.570 43 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 43 S C 0.363 174.602 174.600 -0.603 0.000 1.149 43 S CA -0.383 57.332 58.200 -0.808 0.000 0.837 43 S CB 1.083 64.026 63.200 -0.427 0.000 1.124 43 S HN 0.154 nan 8.310 nan 0.000 0.465 44 G N 1.176 109.557 108.800 -0.700 0.000 2.985 44 G HA2 0.218 4.178 3.960 -0.000 0.000 0.209 44 G HA3 0.218 4.178 3.960 -0.000 0.000 0.209 44 G C 0.157 174.945 174.900 -0.187 0.000 1.165 44 G CA -0.030 44.990 45.100 -0.133 0.000 0.776 44 G HN 0.596 nan 8.290 nan 0.000 0.541 45 L N 1.490 122.561 121.223 -0.252 0.000 2.375 45 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 45 L C 1.095 177.866 176.870 -0.166 0.000 1.162 45 L CA -0.246 54.476 54.840 -0.198 0.000 0.991 45 L CB 0.377 42.312 42.059 -0.205 0.000 1.315 45 L HN 0.193 nan 8.230 nan 0.000 0.431 46 A N 3.013 125.689 122.820 -0.240 0.000 2.560 46 A HA -0.261 4.059 4.320 -0.000 0.000 0.299 46 A C 0.800 178.266 177.584 -0.197 0.000 1.484 46 A CA 1.067 52.910 52.037 -0.324 0.000 0.749 46 A CB -1.986 16.943 19.000 -0.118 0.000 1.072 46 A HN 0.853 nan 8.150 nan 0.000 0.426 47 F N -4.152 115.796 119.950 -0.003 0.000 2.590 47 F HA -0.196 4.331 4.527 -0.000 0.000 0.471 47 F C 2.196 177.988 175.800 -0.014 0.000 0.551 47 F CA 1.668 59.671 58.000 0.004 0.000 1.228 47 F CB -1.793 37.216 39.000 0.015 0.000 1.862 47 F HN 2.269 nan 8.300 nan 0.000 0.271 48 G N -0.098 108.759 108.800 0.095 0.000 2.627 48 G HA2 0.290 4.250 3.960 -0.000 0.000 0.312 48 G HA3 0.290 4.250 3.960 -0.000 0.000 0.312 48 G C 1.224 176.172 174.900 0.080 0.000 1.299 48 G CA 1.434 46.558 45.100 0.040 0.000 0.989 48 G HN 2.286 nan 8.290 nan 0.000 0.547 49 G N -1.955 106.885 108.800 0.067 0.000 2.343 49 G HA2 0.381 4.341 3.960 -0.000 0.000 0.465 49 G HA3 0.381 4.341 3.960 -0.000 0.000 0.465 49 G C 0.670 175.637 174.900 0.111 0.000 1.282 49 G CA 0.749 45.902 45.100 0.088 0.000 0.996 49 G HN 2.142 nan 8.290 nan 0.000 0.521 50 N N 0.200 118.984 118.700 0.140 0.000 2.137 50 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 50 N C 1.637 177.289 175.510 0.236 0.000 1.017 50 N CA 2.120 55.326 53.050 0.259 0.000 0.859 50 N CB -0.300 38.231 38.487 0.073 0.000 1.002 50 N HN 0.476 nan 8.380 nan 0.000 0.428 51 K N 0.199 120.659 120.400 0.099 0.000 2.147 51 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 51 K C 1.975 178.624 176.600 0.082 0.000 1.049 51 K CA 1.164 57.498 56.287 0.077 0.000 0.936 51 K CB -0.902 31.615 32.500 0.028 0.000 0.722 51 K HN 0.377 nan 8.250 nan 0.000 0.446 52 T N 0.902 115.495 114.554 0.065 0.000 2.821 52 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 52 T C 1.930 176.650 174.700 0.033 0.000 1.046 52 T CA 0.993 63.110 62.100 0.027 0.000 1.139 52 T CB -0.010 68.851 68.868 -0.012 0.000 0.871 52 T HN 0.280 nan 8.240 nan 0.000 0.454 53 R N 1.167 121.703 120.500 0.059 0.000 2.096 53 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 53 R C 2.220 178.564 176.300 0.073 0.000 1.127 53 R CA 1.281 57.384 56.100 0.005 0.000 0.968 53 R CB -0.018 30.194 30.300 -0.147 0.000 0.861 53 R HN 0.325 nan 8.270 nan 0.000 0.440 54 K N 0.396 120.886 120.400 0.149 0.000 2.002 54 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 54 K C 2.111 178.789 176.600 0.131 0.000 1.048 54 K CA 1.472 57.861 56.287 0.170 0.000 0.930 54 K CB -0.240 32.356 32.500 0.159 0.000 0.714 54 K HN 0.189 nan 8.250 nan 0.000 0.438 55 L N 1.474 122.744 121.223 0.077 0.000 2.263 55 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 55 L C 2.114 179.001 176.870 0.029 0.000 1.111 55 L CA 1.116 55.980 54.840 0.041 0.000 0.773 55 L CB -0.436 41.632 42.059 0.015 0.000 0.906 55 L HN 0.266 nan 8.230 nan 0.000 0.439 56 E N -0.777 119.440 120.200 0.028 0.000 2.153 56 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 56 E C 1.772 178.299 176.600 -0.121 0.000 0.988 56 E CA 1.256 57.630 56.400 -0.044 0.000 0.811 56 E CB -0.048 29.574 29.700 -0.130 0.000 0.746 56 E HN 0.552 nan 8.360 nan 0.000 0.466 57 Y N -0.454 119.865 120.300 0.032 0.000 2.517 57 Y HA -0.006 4.544 4.550 -0.000 0.000 0.281 57 Y C 1.767 177.696 175.900 0.049 0.000 1.125 57 Y CA 0.289 58.416 58.100 0.044 0.000 1.283 57 Y CB 0.362 38.828 38.460 0.010 0.000 1.042 57 Y HN -0.015 nan 8.280 nan 0.000 0.547 58 L N -1.120 120.180 121.223 0.129 0.000 2.307 58 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 58 L C 1.963 178.786 176.870 -0.079 0.000 1.099 58 L CA 0.641 55.529 54.840 0.080 0.000 0.816 58 L CB -0.452 41.633 42.059 0.043 0.000 0.952 58 L HN 0.136 nan 8.230 nan 0.000 0.455 59 I N 0.476 120.974 120.570 -0.120 0.000 2.208 59 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 59 I C -0.134 175.851 176.117 -0.220 0.000 1.097 59 I CA 1.593 62.734 61.300 -0.264 0.000 1.363 59 I CB -2.261 35.542 38.000 -0.328 0.000 1.051 59 I HN 0.169 nan 8.210 nan 0.000 0.413 60 P HA -0.212 nan 4.420 nan 0.000 0.215 60 P C 1.727 179.008 177.300 -0.031 0.000 1.157 60 P CA 1.587 64.697 63.100 0.017 0.000 0.874 60 P CB -0.016 31.733 31.700 0.081 0.000 0.790 61 E N -0.471 119.715 120.200 -0.023 0.000 2.051 61 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 61 E C 1.957 178.466 176.600 -0.152 0.000 0.991 61 E CA 1.290 57.702 56.400 0.019 0.000 0.799 61 E CB -0.574 29.253 29.700 0.211 0.000 0.748 61 E HN 0.057 nan 8.360 nan 0.000 0.449 62 A N 0.960 123.406 122.820 -0.623 0.000 1.908 62 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 62 A C 2.200 179.611 177.584 -0.288 0.000 1.181 62 A CA 1.263 52.812 52.037 -0.813 0.000 0.627 62 A CB -0.623 17.657 19.000 -1.201 0.000 0.818 62 A HN 0.315 nan 8.150 nan 0.000 0.445 63 L N -1.056 120.033 121.223 -0.223 0.000 2.072 63 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 63 L C 3.134 179.976 176.870 -0.047 0.000 1.079 63 L CA 0.941 55.713 54.840 -0.113 0.000 0.752 63 L CB -0.621 41.388 42.059 -0.082 0.000 0.906 63 L HN 0.434 nan 8.230 nan 0.000 0.436 64 A N -0.266 122.539 122.820 -0.025 0.000 1.883 64 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 64 A C 2.125 179.720 177.584 0.018 0.000 1.186 64 A CA 1.553 53.596 52.037 0.010 0.000 0.624 64 A CB -0.599 18.420 19.000 0.032 0.000 0.822 64 A HN 0.485 nan 8.150 nan 0.000 0.444 65 Q N -1.330 118.487 119.800 0.029 0.000 2.561 65 Q HA 0.087 4.426 4.340 -0.000 0.000 0.217 65 Q C 1.158 177.180 176.000 0.037 0.000 0.980 65 Q CA 0.426 56.264 55.803 0.057 0.000 0.927 65 Q CB -0.361 28.453 28.738 0.125 0.000 0.980 65 Q HN 0.956 nan 8.270 nan 0.000 0.525 66 G N 0.608 109.414 108.800 0.009 0.000 2.179 66 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 66 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 66 G C 0.191 175.095 174.900 0.007 0.000 1.010 66 G CA 0.067 45.169 45.100 0.003 0.000 0.736 66 G HN 0.409 nan 8.290 nan 0.000 0.513 67 C N 0.773 120.080 119.300 0.012 0.000 2.689 67 C HA 0.452 4.911 4.460 -0.000 0.000 0.409 67 C C 1.520 176.511 174.990 0.001 0.000 1.293 67 C CA 0.511 59.549 59.018 0.034 0.000 2.136 67 C CB 1.012 28.809 27.740 0.095 0.000 2.719 67 C HN 0.678 nan 8.230 nan 0.000 0.644 68 D N -0.593 119.812 120.400 0.009 0.000 2.500 68 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 68 D C -0.105 176.194 176.300 -0.001 0.000 1.159 68 D CA 0.191 54.187 54.000 -0.007 0.000 0.828 68 D CB 0.186 40.982 40.800 -0.007 0.000 1.039 68 D HN 0.524 nan 8.370 nan 0.000 0.512 69 T N 0.975 115.540 114.554 0.018 0.000 2.971 69 T HA 0.433 4.783 4.350 -0.000 0.000 0.304 69 T C -0.507 174.228 174.700 0.058 0.000 1.038 69 T CA -0.621 61.492 62.100 0.022 0.000 1.007 69 T CB 1.971 70.844 68.868 0.009 0.000 1.055 69 T HN 0.005 nan 8.240 nan 0.000 0.451 70 L N 3.048 124.308 121.223 0.062 0.000 2.275 70 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 70 L C -0.479 176.448 176.870 0.095 0.000 1.046 70 L CA -0.971 53.938 54.840 0.114 0.000 0.805 70 L CB 1.279 43.397 42.059 0.098 0.000 1.193 70 L HN 0.325 nan 8.230 nan 0.000 0.426 71 V N 2.637 122.615 119.914 0.108 0.000 2.448 71 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 71 V C -0.056 176.213 176.094 0.291 0.000 1.025 71 V CA -0.165 62.194 62.300 0.098 0.000 0.859 71 V CB 1.758 33.527 31.823 -0.091 0.000 0.988 71 V HN 0.868 nan 8.190 nan 0.000 0.431 72 S N 3.912 119.813 115.700 0.335 0.000 2.851 72 S HA 0.867 5.337 4.470 -0.000 0.000 0.313 72 S C -1.251 173.547 174.600 0.330 0.000 1.163 72 S CA -0.531 57.897 58.200 0.379 0.000 0.850 72 S CB 1.805 65.108 63.200 0.173 0.000 1.245 72 S HN 0.699 nan 8.310 nan 0.000 0.558 73 I N -0.433 120.170 120.570 0.055 0.000 3.004 73 I HA 0.729 4.899 4.170 -0.000 0.000 0.305 73 I C -0.730 175.267 176.117 -0.200 0.000 1.312 73 I CA -0.057 61.206 61.300 -0.062 0.000 0.992 73 I CB 1.893 39.774 38.000 -0.197 0.000 1.282 73 I HN 0.915 nan 8.210 nan 0.000 0.449 74 G N 2.703 111.238 108.800 -0.442 0.000 2.322 74 G HA2 0.467 4.427 3.960 -0.000 0.000 0.295 74 G HA3 0.467 4.427 3.960 -0.000 0.000 0.295 74 G C -0.792 173.442 174.900 -1.110 0.000 1.369 74 G CA -0.191 44.445 45.100 -0.774 0.000 0.821 74 G HN 0.960 nan 8.290 nan 0.000 0.536 75 G N -1.200 107.014 108.800 -0.978 0.000 2.683 75 G HA2 0.433 4.393 3.960 -0.000 0.000 0.260 75 G HA3 0.433 4.393 3.960 -0.000 0.000 0.260 75 G C 1.317 176.094 174.900 -0.206 0.000 1.238 75 G CA -0.170 44.615 45.100 -0.525 0.000 0.934 75 G HN 0.677 nan 8.290 nan 0.000 0.534 76 I N -0.697 119.854 120.570 -0.033 0.000 2.208 76 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 76 I C 1.975 178.020 176.117 -0.120 0.000 1.097 76 I CA 1.129 62.408 61.300 -0.035 0.000 1.363 76 I CB 0.017 38.079 38.000 0.104 0.000 1.051 76 I HN 0.239 nan 8.210 nan 0.000 0.413 77 Q N 0.895 120.625 119.800 -0.117 0.000 2.237 77 Q HA 0.183 4.523 4.340 -0.000 0.000 0.252 77 Q C 0.231 176.260 176.000 0.049 0.000 0.877 77 Q CA -0.065 55.664 55.803 -0.124 0.000 1.011 77 Q CB 0.243 28.854 28.738 -0.211 0.000 1.118 77 Q HN 0.233 nan 8.270 nan 0.000 0.458 78 S N 0.746 116.475 115.700 0.048 0.000 2.546 78 S HA 0.061 4.531 4.470 -0.000 0.000 0.290 78 S C 1.148 175.802 174.600 0.091 0.000 1.290 78 S CA -0.157 58.103 58.200 0.099 0.000 1.069 78 S CB 0.462 63.657 63.200 -0.007 0.000 0.846 78 S HN 0.298 nan 8.310 nan 0.000 0.495 79 N N 3.335 122.111 118.700 0.127 0.000 2.251 79 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 79 N C 1.765 177.306 175.510 0.052 0.000 1.019 79 N CA 1.115 54.217 53.050 0.087 0.000 0.862 79 N CB -0.554 37.976 38.487 0.071 0.000 0.992 79 N HN 0.842 nan 8.380 nan 0.000 0.429 80 Q N 1.489 121.311 119.800 0.035 0.000 2.062 80 Q HA -0.176 4.164 4.340 -0.000 0.000 0.209 80 Q C 1.901 177.917 176.000 0.027 0.000 0.996 80 Q CA 3.127 58.944 55.803 0.024 0.000 0.859 80 Q CB -0.796 27.953 28.738 0.018 0.000 0.920 80 Q HN 0.461 nan 8.270 nan 0.000 0.415 81 T N -1.394 113.171 114.554 0.019 0.000 2.759 81 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 81 T C 1.872 176.588 174.700 0.026 0.000 1.042 81 T CA 1.280 63.391 62.100 0.017 0.000 1.140 81 T CB -0.482 68.380 68.868 -0.009 0.000 0.864 81 T HN 0.337 nan 8.240 nan 0.000 0.455 82 R N 1.366 121.884 120.500 0.031 0.000 2.092 82 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 82 R C 2.428 178.750 176.300 0.036 0.000 1.119 82 R CA 1.619 57.742 56.100 0.039 0.000 0.970 82 R CB -0.414 29.923 30.300 0.061 0.000 0.864 82 R HN 0.609 nan 8.270 nan 0.000 0.440 83 Q N -0.195 119.627 119.800 0.036 0.000 2.079 83 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 83 Q C 2.192 178.201 176.000 0.015 0.000 0.974 83 Q CA 1.517 57.334 55.803 0.023 0.000 0.840 83 Q CB 0.066 28.819 28.738 0.026 0.000 0.898 83 Q HN 0.143 nan 8.270 nan 0.000 0.430 84 V N 1.033 120.963 119.914 0.026 0.000 2.343 84 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 84 V C 2.261 178.369 176.094 0.024 0.000 1.051 84 V CA 1.806 64.124 62.300 0.031 0.000 1.036 84 V CB -0.974 30.881 31.823 0.053 0.000 0.654 84 V HN 0.404 nan 8.190 nan 0.000 0.451 85 A N -0.049 122.786 122.820 0.024 0.000 1.902 85 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 85 A C 2.413 180.004 177.584 0.013 0.000 1.181 85 A CA 2.193 54.242 52.037 0.019 0.000 0.623 85 A CB -0.714 18.298 19.000 0.019 0.000 0.818 85 A HN 0.568 nan 8.150 nan 0.000 0.443 86 A N -0.662 122.162 122.820 0.006 0.000 1.855 86 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 86 A C 2.230 179.821 177.584 0.011 0.000 1.191 86 A CA 1.627 53.661 52.037 -0.005 0.000 0.613 86 A CB -1.021 17.960 19.000 -0.033 0.000 0.829 86 A HN 0.373 nan 8.150 nan 0.000 0.442 87 V N 0.183 120.096 119.914 -0.002 0.000 2.282 87 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 87 V C 3.081 179.189 176.094 0.023 0.000 1.057 87 V CA 2.116 64.420 62.300 0.006 0.000 1.032 87 V CB -1.418 30.389 31.823 -0.026 0.000 0.645 87 V HN 0.641 nan 8.190 nan 0.000 0.447 88 A N 0.158 122.980 122.820 0.003 0.000 1.869 88 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 88 A C 2.462 180.044 177.584 -0.003 0.000 1.203 88 A CA 2.976 55.009 52.037 -0.007 0.000 0.638 88 A CB -1.177 17.826 19.000 0.005 0.000 0.831 88 A HN 0.661 nan 8.150 nan 0.000 0.450 89 A N -1.343 121.487 122.820 0.016 0.000 1.908 89 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 89 A C 2.047 179.644 177.584 0.023 0.000 1.181 89 A CA 2.365 54.411 52.037 0.016 0.000 0.627 89 A CB -0.971 18.043 19.000 0.022 0.000 0.818 89 A HN 0.844 nan 8.150 nan 0.000 0.445 90 H N -0.247 118.800 119.070 -0.038 0.000 2.387 90 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 90 H C 1.497 176.805 175.328 -0.033 0.000 1.090 90 H CA 1.865 57.895 56.048 -0.030 0.000 1.332 90 H CB -0.209 29.534 29.762 -0.030 0.000 1.386 90 H HN 0.379 nan 8.280 nan 0.000 0.516 91 L N -0.927 120.226 121.223 -0.116 0.000 2.554 91 L HA 0.172 4.511 4.340 -0.000 0.000 0.226 91 L C 1.552 178.339 176.870 -0.138 0.000 1.137 91 L CA 0.502 55.230 54.840 -0.186 0.000 0.863 91 L CB 0.069 42.011 42.059 -0.195 0.000 0.985 91 L HN 0.628 nan 8.230 nan 0.000 0.451 92 G N 0.338 109.078 108.800 -0.100 0.000 2.147 92 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 92 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 92 G C 0.143 175.011 174.900 -0.053 0.000 1.005 92 G CA 0.047 45.105 45.100 -0.070 0.000 0.713 92 G HN 0.238 nan 8.290 nan 0.000 0.515 93 M N -0.359 119.211 119.600 -0.050 0.000 2.478 93 M HA 0.440 4.920 4.480 -0.000 0.000 0.327 93 M C 0.905 177.194 176.300 -0.018 0.000 1.187 93 M CA -0.599 54.679 55.300 -0.037 0.000 1.022 93 M CB 1.360 33.932 32.600 -0.047 0.000 1.629 93 M HN 0.070 nan 8.290 nan 0.000 0.461 94 K N 0.247 120.641 120.400 -0.010 0.000 2.149 94 K HA 0.403 4.723 4.320 -0.000 0.000 0.245 94 K C -0.870 175.734 176.600 0.007 0.000 1.024 94 K CA -0.351 55.935 56.287 -0.002 0.000 0.899 94 K CB 1.032 33.530 32.500 -0.002 0.000 1.038 94 K HN 0.675 nan 8.250 nan 0.000 0.496 95 C N 1.231 120.538 119.300 0.011 0.000 2.811 95 C HA 0.508 4.968 4.460 -0.000 0.000 0.352 95 C C -1.526 173.478 174.990 0.023 0.000 1.098 95 C CA -0.538 58.493 59.018 0.023 0.000 1.295 95 C CB 0.727 28.481 27.740 0.024 0.000 1.758 95 C HN 0.464 nan 8.230 nan 0.000 0.488 96 V N 6.839 126.773 119.914 0.033 0.000 2.531 96 V HA 0.576 4.696 4.120 -0.000 0.000 0.301 96 V C -0.528 175.605 176.094 0.065 0.000 1.034 96 V CA -0.352 61.967 62.300 0.033 0.000 0.865 96 V CB 1.663 33.492 31.823 0.010 0.000 0.995 96 V HN 0.785 nan 8.190 nan 0.000 0.424 97 L N 4.946 126.205 121.223 0.060 0.000 2.362 97 L HA 0.638 4.978 4.340 -0.000 0.000 0.275 97 L C -0.668 176.244 176.870 0.071 0.000 0.998 97 L CA -0.916 53.969 54.840 0.075 0.000 0.820 97 L CB 2.282 44.365 42.059 0.039 0.000 1.270 97 L HN 0.355 nan 8.230 nan 0.000 0.415 98 V N 3.138 123.117 119.914 0.109 0.000 2.304 98 V HA 0.250 4.370 4.120 -0.000 0.000 0.269 98 V C -0.138 175.942 176.094 -0.023 0.000 1.036 98 V CA -0.674 61.681 62.300 0.091 0.000 0.840 98 V CB 0.848 32.801 31.823 0.217 0.000 1.036 98 V HN 0.657 nan 8.190 nan 0.000 0.466 99 Q N 4.170 123.938 119.800 -0.053 0.000 2.303 99 Q HA 0.487 4.827 4.340 -0.000 0.000 0.257 99 Q C -0.311 175.598 176.000 -0.152 0.000 0.941 99 Q CA -0.194 55.523 55.803 -0.143 0.000 0.931 99 Q CB 2.280 30.966 28.738 -0.086 0.000 1.215 99 Q HN 0.672 nan 8.270 nan 0.000 0.437 100 E N 1.536 121.530 120.200 -0.343 0.000 2.222 100 E HA 0.211 4.561 4.350 -0.000 0.000 0.267 100 E C -0.459 176.057 176.600 -0.141 0.000 0.963 100 E CA -0.870 55.394 56.400 -0.227 0.000 0.837 100 E CB 1.071 30.641 29.700 -0.217 0.000 1.183 100 E HN 0.302 nan 8.360 nan 0.000 0.403 101 N N 1.523 120.292 118.700 0.115 0.000 2.807 101 N HA 0.039 4.779 4.740 -0.000 0.000 0.259 101 N C -0.514 175.241 175.510 0.408 0.000 1.149 101 N CA -0.086 53.088 53.050 0.206 0.000 1.042 101 N CB 0.061 38.644 38.487 0.160 0.000 1.367 101 N HN 0.402 nan 8.380 nan 0.000 0.516 102 W N 2.110 123.518 121.300 0.179 0.000 3.353 102 W HA 0.283 4.943 4.660 -0.000 0.000 0.304 102 W C -0.317 176.359 176.519 0.262 0.000 1.273 102 W CA -0.242 57.220 57.345 0.196 0.000 1.773 102 W CB -0.273 29.316 29.460 0.215 0.000 1.095 102 W HN 0.058 nan 8.180 nan 0.000 0.676 103 V N 1.461 121.626 119.914 0.419 0.000 2.709 103 V HA 0.240 4.360 4.120 -0.000 0.000 0.308 103 V C 0.174 176.368 176.094 0.167 0.000 1.062 103 V CA -1.120 61.353 62.300 0.287 0.000 0.901 103 V CB 2.015 33.984 31.823 0.243 0.000 1.003 103 V HN -0.152 nan 8.190 nan 0.000 0.425 104 N N 3.329 122.109 118.700 0.132 0.000 3.254 104 N HA 0.160 4.900 4.740 -0.000 0.000 0.308 104 N C -1.153 174.412 175.510 0.091 0.000 1.281 104 N CA 0.201 53.300 53.050 0.082 0.000 1.212 104 N CB -0.046 38.481 38.487 0.067 0.000 1.478 104 N HN 0.693 nan 8.380 nan 0.000 0.548 105 Y N 0.025 120.228 120.300 -0.161 0.000 2.442 105 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 105 Y C -0.704 174.978 175.900 -0.364 0.000 0.976 105 Y CA -1.250 56.681 58.100 -0.282 0.000 1.040 105 Y CB 1.706 39.913 38.460 -0.421 0.000 1.228 105 Y HN -0.027 nan 8.280 nan 0.000 0.451 106 S N 4.648 119.822 115.700 -0.876 0.000 2.669 106 S HA 0.439 4.909 4.470 -0.000 0.000 0.315 106 S C -1.730 172.369 174.600 -0.835 0.000 1.106 106 S CA -0.449 57.350 58.200 -0.667 0.000 1.107 106 S CB 0.116 63.089 63.200 -0.379 0.000 0.990 106 S HN 0.780 nan 8.310 nan 0.000 0.471 107 D N 3.115 123.121 120.400 -0.657 0.000 2.780 107 D HA 0.652 5.292 4.640 -0.000 0.000 0.242 107 D C 0.849 177.068 176.300 -0.136 0.000 1.135 107 D CA -0.393 53.370 54.000 -0.394 0.000 0.859 107 D CB 1.712 42.358 40.800 -0.257 0.000 1.530 107 D HN 0.455 nan 8.370 nan 0.000 0.493 108 A N 2.303 125.068 122.820 -0.091 0.000 2.024 108 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 108 A C 1.562 179.158 177.584 0.019 0.000 1.164 108 A CA 1.923 53.938 52.037 -0.036 0.000 0.643 108 A CB -0.452 18.527 19.000 -0.035 0.000 0.806 108 A HN 0.882 nan 8.150 nan 0.000 0.451 109 V N -5.353 114.595 119.914 0.058 0.000 3.176 109 V HA 0.274 4.394 4.120 -0.000 0.000 0.332 109 V C 1.409 177.569 176.094 0.110 0.000 1.414 109 V CA -0.046 62.298 62.300 0.073 0.000 1.133 109 V CB -1.283 30.580 31.823 0.066 0.000 1.088 109 V HN 0.342 nan 8.190 nan 0.000 0.473 110 Y N 3.716 124.007 120.300 -0.016 0.000 2.241 110 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 110 Y C 1.982 177.891 175.900 0.014 0.000 1.166 110 Y CA 2.342 60.440 58.100 -0.003 0.000 1.203 110 Y CB 0.195 38.645 38.460 -0.016 0.000 0.977 110 Y HN 0.659 nan 8.280 nan 0.000 0.529 111 D N -1.616 118.838 120.400 0.089 0.000 2.388 111 D HA 0.078 4.718 4.640 -0.000 0.000 0.221 111 D C 0.948 177.251 176.300 0.005 0.000 1.133 111 D CA 0.092 54.104 54.000 0.021 0.000 0.831 111 D CB -0.267 40.568 40.800 0.059 0.000 0.962 111 D HN 0.355 nan 8.370 nan 0.000 0.502 112 R N -0.107 120.396 120.500 0.006 0.000 2.541 112 R HA 0.236 4.576 4.340 -0.000 0.000 0.332 112 R C 0.178 176.486 176.300 0.013 0.000 0.951 112 R CA -0.054 56.054 56.100 0.013 0.000 1.136 112 R CB 1.698 32.013 30.300 0.024 0.000 1.449 112 R HN 0.161 nan 8.270 nan 0.000 0.531 113 V N -4.157 115.756 119.914 -0.000 0.000 3.119 113 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 113 V C 0.783 176.876 176.094 -0.001 0.000 1.259 113 V CA -0.182 62.127 62.300 0.015 0.000 1.067 113 V CB 1.026 32.869 31.823 0.034 0.000 1.123 113 V HN 0.284 nan 8.190 nan 0.000 0.463 114 G N 1.102 109.917 108.800 0.025 0.000 2.611 114 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 114 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 114 G C 0.680 175.604 174.900 0.039 0.000 1.233 114 G CA 1.002 46.118 45.100 0.028 0.000 0.993 114 G HN 1.068 nan 8.290 nan 0.000 0.553 115 N N 0.102 118.815 118.700 0.023 0.000 2.058 115 N HA -0.057 4.683 4.740 -0.000 0.000 0.191 115 N C 2.419 177.941 175.510 0.020 0.000 1.037 115 N CA 1.621 54.695 53.050 0.040 0.000 0.848 115 N CB -0.283 38.225 38.487 0.036 0.000 1.021 115 N HN 0.559 nan 8.380 nan 0.000 0.422 116 I N 1.349 121.909 120.570 -0.018 0.000 2.394 116 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 116 I C 2.570 178.687 176.117 0.001 0.000 1.136 116 I CA 1.038 62.327 61.300 -0.018 0.000 1.425 116 I CB -0.032 37.939 38.000 -0.047 0.000 1.079 116 I HN 0.208 nan 8.210 nan 0.000 0.425 117 Q N 0.565 120.369 119.800 0.007 0.000 2.061 117 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 117 Q C 2.292 178.309 176.000 0.029 0.000 0.984 117 Q CA 2.068 57.883 55.803 0.020 0.000 0.846 117 Q CB -0.119 28.636 28.738 0.029 0.000 0.902 117 Q HN 0.510 nan 8.270 nan 0.000 0.421 118 M N -0.099 119.528 119.600 0.044 0.000 2.086 118 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 118 M C 2.371 178.688 176.300 0.028 0.000 1.067 118 M CA 1.581 56.908 55.300 0.046 0.000 1.116 118 M CB -0.115 32.531 32.600 0.077 0.000 1.348 118 M HN 0.161 nan 8.290 nan 0.000 0.407 119 S N 0.116 115.831 115.700 0.025 0.000 2.387 119 S HA -0.141 4.329 4.470 -0.000 0.000 0.230 119 S C 1.831 176.439 174.600 0.014 0.000 1.035 119 S CA 1.224 59.435 58.200 0.018 0.000 1.014 119 S CB -0.357 62.852 63.200 0.015 0.000 0.836 119 S HN 0.437 nan 8.310 nan 0.000 0.466 120 R N 0.452 120.960 120.500 0.014 0.000 2.073 120 R HA 0.145 4.485 4.340 -0.000 0.000 0.229 120 R C 2.201 178.508 176.300 0.012 0.000 1.120 120 R CA 1.044 57.151 56.100 0.012 0.000 0.967 120 R CB -0.413 29.894 30.300 0.012 0.000 0.862 120 R HN 0.398 nan 8.270 nan 0.000 0.436 121 I N 1.168 121.746 120.570 0.014 0.000 2.361 121 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 121 I C 1.803 177.925 176.117 0.008 0.000 1.133 121 I CA 1.193 62.500 61.300 0.012 0.000 1.413 121 I CB -0.165 37.843 38.000 0.014 0.000 1.073 121 I HN 0.142 nan 8.210 nan 0.000 0.424 122 L N 0.655 121.883 121.223 0.007 0.000 2.622 122 L HA 0.069 4.409 4.340 -0.000 0.000 0.233 122 L C 1.553 178.427 176.870 0.007 0.000 1.156 122 L CA 0.641 55.483 54.840 0.005 0.000 0.866 122 L CB -0.550 41.512 42.059 0.005 0.000 0.980 122 L HN 0.513 nan 8.230 nan 0.000 0.448 123 G N -0.341 108.463 108.800 0.007 0.000 2.141 123 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 123 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 123 G C 0.365 175.270 174.900 0.008 0.000 0.982 123 G CA -0.008 45.096 45.100 0.007 0.000 0.662 123 G HN 0.511 nan 8.290 nan 0.000 0.527 124 A N -0.060 122.766 122.820 0.011 0.000 2.371 124 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 124 A C 0.335 177.927 177.584 0.013 0.000 1.089 124 A CA 0.533 52.578 52.037 0.013 0.000 0.794 124 A CB 0.495 19.505 19.000 0.017 0.000 1.029 124 A HN 0.596 nan 8.150 nan 0.000 0.488 125 D N 1.910 122.318 120.400 0.014 0.000 2.422 125 D HA 0.316 4.956 4.640 -0.000 0.000 0.227 125 D C -0.674 175.636 176.300 0.017 0.000 1.190 125 D CA 0.062 54.070 54.000 0.013 0.000 0.905 125 D CB 0.259 41.065 40.800 0.011 0.000 1.034 125 D HN 0.096 nan 8.370 nan 0.000 0.507 126 V N 6.120 126.042 119.914 0.014 0.000 2.368 126 V HA 0.297 4.417 4.120 -0.000 0.000 0.266 126 V C 0.678 176.780 176.094 0.014 0.000 1.045 126 V CA -0.502 61.806 62.300 0.013 0.000 0.899 126 V CB 0.483 32.310 31.823 0.007 0.000 1.006 126 V HN 0.385 nan 8.190 nan 0.000 0.470 127 R N 5.568 126.079 120.500 0.018 0.000 2.255 127 R HA 0.597 4.937 4.340 -0.000 0.000 0.326 127 R C -1.073 175.239 176.300 0.019 0.000 0.986 127 R CA -0.589 55.524 56.100 0.022 0.000 0.847 127 R CB 1.391 31.710 30.300 0.032 0.000 1.111 127 R HN 0.567 nan 8.270 nan 0.000 0.452 128 L N 4.317 125.552 121.223 0.020 0.000 2.264 128 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 128 L C 0.736 177.625 176.870 0.032 0.000 1.044 128 L CA -0.890 53.962 54.840 0.020 0.000 0.807 128 L CB 1.382 43.455 42.059 0.022 0.000 1.192 128 L HN 0.414 nan 8.230 nan 0.000 0.425 141 W N 3.880 125.209 121.300 0.049 0.000 2.311 141 W HA -0.223 4.437 4.660 -0.000 0.000 0.326 141 W C 1.605 178.140 176.519 0.027 0.000 1.239 141 W CA 2.086 59.456 57.345 0.042 0.000 1.258 141 W CB -0.112 29.379 29.460 0.051 0.000 1.165 141 W HN 0.252 nan 8.180 nan 0.000 0.466 142 E N 0.596 120.825 120.200 0.049 0.000 2.118 142 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 142 E C 1.532 178.069 176.600 -0.104 0.000 0.992 142 E CA 1.776 58.111 56.400 -0.108 0.000 0.804 142 E CB -0.961 28.743 29.700 0.006 0.000 0.741 142 E HN 0.541 nan 8.360 nan 0.000 0.458 143 D N 0.955 121.340 120.400 -0.026 0.000 2.097 143 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 143 D C 1.902 178.168 176.300 -0.056 0.000 0.989 143 D CA 1.494 55.481 54.000 -0.022 0.000 0.827 143 D CB -0.019 40.794 40.800 0.022 0.000 0.966 143 D HN 0.167 nan 8.370 nan 0.000 0.456 144 A N 1.197 123.975 122.820 -0.069 0.000 1.898 144 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 144 A C 2.430 179.916 177.584 -0.164 0.000 1.181 144 A CA 0.747 52.731 52.037 -0.089 0.000 0.620 144 A CB -0.747 18.221 19.000 -0.055 0.000 0.819 144 A HN 0.121 nan 8.150 nan 0.000 0.442 145 L N -0.789 120.259 121.223 -0.292 0.000 1.989 145 L HA -0.224 4.115 4.340 -0.000 0.000 0.211 145 L C 2.722 179.488 176.870 -0.173 0.000 1.071 145 L CA 1.880 56.536 54.840 -0.306 0.000 0.749 145 L CB -0.569 41.219 42.059 -0.451 0.000 0.890 145 L HN 0.449 nan 8.230 nan 0.000 0.431 146 E N 0.053 120.169 120.200 -0.141 0.000 2.085 146 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 146 E C 2.290 178.850 176.600 -0.065 0.000 0.994 146 E CA 1.725 58.073 56.400 -0.086 0.000 0.801 146 E CB -0.331 29.330 29.700 -0.065 0.000 0.743 146 E HN 0.260 nan 8.360 nan 0.000 0.453 147 S N -1.061 114.601 115.700 -0.063 0.000 2.387 147 S HA -0.164 4.306 4.470 -0.000 0.000 0.230 147 S C 1.956 176.531 174.600 -0.042 0.000 1.035 147 S CA 1.523 59.697 58.200 -0.043 0.000 1.014 147 S CB -0.411 62.767 63.200 -0.037 0.000 0.836 147 S HN 0.202 nan 8.310 nan 0.000 0.466 148 V N 2.377 122.256 119.914 -0.058 0.000 2.270 148 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 148 V C 2.714 178.785 176.094 -0.038 0.000 1.043 148 V CA 2.025 64.297 62.300 -0.047 0.000 1.014 148 V CB -0.746 31.040 31.823 -0.061 0.000 0.645 148 V HN 0.462 nan 8.190 nan 0.000 0.447 149 R N 0.672 121.145 120.500 -0.046 0.000 2.088 149 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 149 R C 2.472 178.757 176.300 -0.025 0.000 1.136 149 R CA 1.652 57.732 56.100 -0.034 0.000 0.926 149 R CB -1.023 29.254 30.300 -0.039 0.000 0.837 149 R HN 0.494 nan 8.270 nan 0.000 0.429 150 A N 1.396 124.200 122.820 -0.027 0.000 2.042 150 A HA -0.190 4.130 4.320 -0.000 0.000 0.222 150 A C 2.249 179.824 177.584 -0.016 0.000 1.167 150 A CA 1.915 53.940 52.037 -0.020 0.000 0.649 150 A CB -0.559 18.428 19.000 -0.020 0.000 0.809 150 A HN 0.487 nan 8.150 nan 0.000 0.457 151 A N -2.325 120.484 122.820 -0.018 0.000 2.208 151 A HA 0.414 4.734 4.320 -0.000 0.000 0.209 151 A C 1.817 179.395 177.584 -0.011 0.000 1.161 151 A CA 1.204 53.233 52.037 -0.014 0.000 0.782 151 A CB -0.687 18.304 19.000 -0.015 0.000 0.816 151 A HN 1.937 nan 8.150 nan 0.000 0.477 152 G N -2.376 106.416 108.800 -0.012 0.000 2.144 152 G HA2 0.059 4.019 3.960 -0.000 0.000 0.218 152 G HA3 0.059 4.019 3.960 -0.000 0.000 0.218 152 G C 0.531 175.426 174.900 -0.009 0.000 0.988 152 G CA 0.156 45.250 45.100 -0.009 0.000 0.659 152 G HN 1.381 nan 8.290 nan 0.000 0.522 153 G N -0.736 108.058 108.800 -0.011 0.000 2.537 153 G HA2 0.648 4.608 3.960 -0.000 0.000 0.323 153 G HA3 0.648 4.608 3.960 -0.000 0.000 0.323 153 G C -0.602 174.294 174.900 -0.007 0.000 1.207 153 G CA -0.369 44.726 45.100 -0.008 0.000 0.976 153 G HN 0.419 nan 8.290 nan 0.000 0.487 154 K N 1.614 122.016 120.400 0.002 0.000 2.389 154 K HA 0.394 4.714 4.320 -0.000 0.000 0.261 154 K C -2.508 174.107 176.600 0.026 0.000 1.014 154 K CA -1.944 54.350 56.287 0.011 0.000 0.920 154 K CB 2.148 34.660 32.500 0.021 0.000 1.149 154 K HN 0.251 nan 8.250 nan 0.000 0.444 155 P HA 0.022 nan 4.420 nan 0.000 0.285 155 P C -1.496 175.850 177.300 0.078 0.000 1.259 155 P CA -0.335 62.777 63.100 0.019 0.000 0.794 155 P CB 0.569 32.234 31.700 -0.058 0.000 0.940 156 Y N 3.000 123.295 120.300 -0.009 0.000 2.369 156 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 156 Y C -0.217 175.717 175.900 0.058 0.000 0.961 156 Y CA -0.837 57.281 58.100 0.030 0.000 1.186 156 Y CB 0.821 39.300 38.460 0.032 0.000 1.139 156 Y HN 0.496 nan 8.280 nan 0.000 0.494 157 A N 7.878 130.516 122.820 -0.304 0.000 2.404 157 A HA 0.491 4.811 4.320 -0.000 0.000 0.273 157 A C -0.624 176.972 177.584 0.020 0.000 1.144 157 A CA -0.264 51.721 52.037 -0.086 0.000 0.806 157 A CB -0.477 18.500 19.000 -0.037 0.000 1.080 157 A HN 0.779 nan 8.150 nan 0.000 0.509 158 I N 5.869 126.611 120.570 0.286 0.000 2.390 158 I HA 0.283 4.453 4.170 -0.000 0.000 0.283 158 I C -2.017 174.230 176.117 0.216 0.000 1.016 158 I CA -2.129 59.295 61.300 0.208 0.000 1.151 158 I CB 1.965 40.070 38.000 0.174 0.000 1.293 158 I HN 0.525 nan 8.210 nan 0.000 0.458 159 P HA 0.072 nan 4.420 nan 0.000 0.274 159 P C -0.225 177.002 177.300 -0.121 0.000 1.260 159 P CA -0.359 62.666 63.100 -0.125 0.000 0.793 159 P CB 0.688 32.367 31.700 -0.036 0.000 1.048 160 A N 0.311 123.027 122.820 -0.172 0.000 2.567 160 A HA 0.343 4.662 4.320 -0.000 0.000 0.240 160 A C 1.577 179.160 177.584 -0.001 0.000 1.053 160 A CA 0.767 52.785 52.037 -0.032 0.000 0.755 160 A CB -1.772 17.288 19.000 0.101 0.000 0.978 160 A HN 0.897 nan 8.150 nan 0.000 0.507 161 G N 1.066 109.875 108.800 0.016 0.000 2.180 161 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 161 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 161 G C 1.006 175.904 174.900 -0.004 0.000 0.989 161 G CA 0.662 45.761 45.100 -0.001 0.000 0.692 161 G HN 2.048 nan 8.290 nan 0.000 0.526 162 C N -1.840 117.462 119.300 0.004 0.000 4.570 162 C HA -0.290 4.170 4.460 -0.000 0.000 0.280 162 C C 2.821 177.824 174.990 0.022 0.000 1.622 162 C CA 1.675 60.696 59.018 0.004 0.000 1.837 162 C CB -2.214 25.531 27.740 0.008 0.000 1.869 162 C HN 0.858 nan 8.230 nan 0.000 0.686 163 S N -0.198 115.509 115.700 0.012 0.000 2.344 163 S HA -0.149 4.321 4.470 -0.000 0.000 0.217 163 S C 0.855 175.478 174.600 0.038 0.000 1.033 163 S CA 1.466 59.672 58.200 0.011 0.000 1.017 163 S CB -0.171 63.016 63.200 -0.022 0.000 0.941 163 S HN 0.718 nan 8.310 nan 0.000 0.430 164 D N 1.799 122.218 120.400 0.031 0.000 2.600 164 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 164 D C -0.459 175.901 176.300 0.100 0.000 1.119 164 D CA 0.326 54.347 54.000 0.035 0.000 1.051 164 D CB -0.596 40.202 40.800 -0.003 0.000 1.106 164 D HN 0.326 nan 8.370 nan 0.000 0.491 165 H N 0.798 119.867 119.070 -0.002 0.000 2.974 165 H HA 0.227 4.783 4.556 -0.000 0.000 0.366 165 H C -2.166 173.168 175.328 0.009 0.000 1.155 165 H CA -1.401 54.655 56.048 0.013 0.000 1.186 165 H CB 2.299 32.080 29.762 0.031 0.000 1.799 165 H HN -0.097 nan 8.280 nan 0.000 0.541 166 P HA -0.108 nan 4.420 nan 0.000 0.217 166 P C 1.141 178.510 177.300 0.115 0.000 1.148 166 P CA 1.402 64.508 63.100 0.009 0.000 0.834 166 P CB 0.322 31.971 31.700 -0.086 0.000 0.783 167 L N -3.158 118.289 121.223 0.373 0.000 2.664 167 L HA 0.284 4.624 4.340 -0.000 0.000 0.233 167 L C 2.313 179.227 176.870 0.074 0.000 1.113 167 L CA 0.368 55.301 54.840 0.155 0.000 0.896 167 L CB -0.803 41.404 42.059 0.248 0.000 1.163 167 L HN -0.042 nan 8.230 nan 0.000 0.497 168 G N 0.530 109.416 108.800 0.142 0.000 2.501 168 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 168 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 168 G C 1.409 176.327 174.900 0.029 0.000 1.114 168 G CA 0.877 46.015 45.100 0.064 0.000 0.757 168 G HN 0.485 nan 8.290 nan 0.000 0.559 169 G N -0.032 108.755 108.800 -0.021 0.000 2.921 169 G HA2 0.171 4.131 3.960 -0.000 0.000 0.213 169 G HA3 0.171 4.131 3.960 -0.000 0.000 0.213 169 G C 1.612 176.440 174.900 -0.121 0.000 1.143 169 G CA -0.069 45.008 45.100 -0.039 0.000 0.764 169 G HN 0.385 nan 8.290 nan 0.000 0.542 170 L N 1.034 122.092 121.223 -0.275 0.000 2.042 170 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 170 L C 3.116 179.630 176.870 -0.593 0.000 1.076 170 L CA 1.272 55.748 54.840 -0.606 0.000 0.749 170 L CB -0.764 40.681 42.059 -1.022 0.000 0.893 170 L HN 0.292 nan 8.230 nan 0.000 0.432 171 G N 0.069 108.713 108.800 -0.260 0.000 2.529 171 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 171 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 171 G C 1.271 176.021 174.900 -0.249 0.000 1.177 171 G CA 0.869 45.937 45.100 -0.053 0.000 0.773 171 G HN 0.266 nan 8.290 nan 0.000 0.573 172 F N 0.119 120.048 119.950 -0.035 0.000 2.780 172 F HA 0.178 4.705 4.527 -0.000 0.000 0.299 172 F C 2.469 178.270 175.800 0.001 0.000 1.146 172 F CA -0.172 57.828 58.000 0.001 0.000 1.428 172 F CB 0.274 39.213 39.000 -0.101 0.000 1.115 172 F HN -0.036 nan 8.300 nan 0.000 0.583 173 V N -0.357 119.539 119.914 -0.030 0.000 2.323 173 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 173 V C 2.698 178.732 176.094 -0.100 0.000 1.041 173 V CA 2.008 64.258 62.300 -0.084 0.000 1.025 173 V CB -1.318 30.416 31.823 -0.149 0.000 0.656 173 V HN 0.415 nan 8.190 nan 0.000 0.451 174 G N -0.596 108.138 108.800 -0.109 0.000 2.475 174 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 174 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 174 G C 1.558 176.420 174.900 -0.063 0.000 1.125 174 G CA 1.128 46.196 45.100 -0.055 0.000 0.755 174 G HN 0.515 nan 8.290 nan 0.000 0.565 175 F N 2.381 122.180 119.950 -0.252 0.000 2.134 175 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 175 F C 2.710 178.419 175.800 -0.151 0.000 1.097 175 F CA 1.429 59.303 58.000 -0.209 0.000 1.264 175 F CB -0.260 38.602 39.000 -0.229 0.000 1.001 175 F HN 0.213 nan 8.300 nan 0.000 0.479 176 A N -0.332 122.423 122.820 -0.107 0.000 1.969 176 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 176 A C 2.026 179.349 177.584 -0.435 0.000 1.169 176 A CA 1.698 53.309 52.037 -0.709 0.000 0.635 176 A CB -0.826 17.409 19.000 -1.274 0.000 0.810 176 A HN 0.477 nan 8.150 nan 0.000 0.445 177 E N -0.049 119.994 120.200 -0.262 0.000 2.031 177 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 177 E C 1.984 178.495 176.600 -0.147 0.000 0.994 177 E CA 1.590 57.893 56.400 -0.162 0.000 0.800 177 E CB -0.221 29.418 29.700 -0.100 0.000 0.752 177 E HN 0.700 nan 8.360 nan 0.000 0.447 178 E N -0.581 119.514 120.200 -0.176 0.000 2.058 178 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 178 E C 2.030 178.515 176.600 -0.193 0.000 0.997 178 E CA 1.503 57.795 56.400 -0.180 0.000 0.801 178 E CB 0.026 29.591 29.700 -0.225 0.000 0.746 178 E HN 0.112 nan 8.360 nan 0.000 0.450 179 V N 0.844 120.597 119.914 -0.268 0.000 2.332 179 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 179 V C 2.394 178.485 176.094 -0.004 0.000 1.055 179 V CA 1.876 64.093 62.300 -0.139 0.000 1.038 179 V CB -0.488 31.316 31.823 -0.032 0.000 0.651 179 V HN 0.250 nan 8.190 nan 0.000 0.450 180 R N -0.147 120.343 120.500 -0.017 0.000 2.070 180 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 180 R C 2.476 178.752 176.300 -0.040 0.000 1.137 180 R CA 1.611 57.711 56.100 -0.000 0.000 0.945 180 R CB -0.673 29.614 30.300 -0.021 0.000 0.845 180 R HN 0.530 nan 8.270 nan 0.000 0.430 181 A N 0.986 123.770 122.820 -0.059 0.000 1.948 181 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 181 A C 2.007 179.548 177.584 -0.072 0.000 1.177 181 A CA 1.503 53.503 52.037 -0.062 0.000 0.636 181 A CB -0.408 18.556 19.000 -0.060 0.000 0.815 181 A HN 0.407 nan 8.150 nan 0.000 0.449 182 Q N -0.890 118.866 119.800 -0.075 0.000 2.187 182 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 182 Q C 1.857 177.767 176.000 -0.148 0.000 0.957 182 Q CA 1.223 56.977 55.803 -0.083 0.000 0.857 182 Q CB -0.104 28.602 28.738 -0.054 0.000 0.929 182 Q HN 0.770 nan 8.270 nan 0.000 0.453 183 E N 0.747 120.862 120.200 -0.142 0.000 2.150 183 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 183 E C 1.904 178.328 176.600 -0.293 0.000 0.985 183 E CA 0.792 57.004 56.400 -0.313 0.000 0.814 183 E CB -0.047 29.541 29.700 -0.187 0.000 0.752 183 E HN 0.327 nan 8.360 nan 0.000 0.466 184 A N 1.732 124.452 122.820 -0.166 0.000 1.873 184 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 184 A C 1.940 179.446 177.584 -0.130 0.000 1.186 184 A CA 1.344 53.307 52.037 -0.123 0.000 0.616 184 A CB -0.354 18.599 19.000 -0.079 0.000 0.823 184 A HN 0.147 nan 8.150 nan 0.000 0.442 185 E N -0.087 120.037 120.200 -0.126 0.000 2.110 185 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 185 E C 1.870 178.390 176.600 -0.134 0.000 0.988 185 E CA 1.026 57.364 56.400 -0.103 0.000 0.804 185 E CB -0.286 29.367 29.700 -0.077 0.000 0.745 185 E HN 0.609 nan 8.360 nan 0.000 0.458 186 L N -0.418 120.650 121.223 -0.259 0.000 2.240 186 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 186 L C 1.646 178.361 176.870 -0.259 0.000 1.106 186 L CA 0.734 55.360 54.840 -0.358 0.000 0.793 186 L CB -0.243 41.256 42.059 -0.932 0.000 0.927 186 L HN 0.361 nan 8.230 nan 0.000 0.446 187 G N 0.394 109.039 108.800 -0.258 0.000 2.141 187 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 187 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 187 G C 0.023 174.912 174.900 -0.018 0.000 0.982 187 G CA 0.286 45.331 45.100 -0.093 0.000 0.662 187 G HN 0.371 nan 8.290 nan 0.000 0.527 188 F N -1.624 118.222 119.950 -0.173 0.000 2.686 188 F HA 0.865 5.392 4.527 -0.000 0.000 0.311 188 F C -0.624 174.962 175.800 -0.357 0.000 1.128 188 F CA -2.081 55.777 58.000 -0.236 0.000 0.946 188 F CB 0.912 39.756 39.000 -0.261 0.000 1.336 188 F HN 0.018 nan 8.300 nan 0.000 0.457 189 K N 1.178 121.529 120.400 -0.081 0.000 2.267 189 K HA 0.609 4.929 4.320 -0.000 0.000 0.246 189 K C -1.675 174.772 176.600 -0.256 0.000 0.954 189 K CA -0.759 55.395 56.287 -0.222 0.000 0.824 189 K CB 2.057 34.515 32.500 -0.071 0.000 1.167 189 K HN 0.475 nan 8.250 nan 0.000 0.431 190 F N 1.225 121.200 119.950 0.042 0.000 2.384 190 F HA 0.097 4.624 4.527 -0.000 0.000 0.338 190 F C 1.418 177.182 175.800 -0.060 0.000 1.103 190 F CA -0.158 57.848 58.000 0.009 0.000 1.157 190 F CB 0.699 39.678 39.000 -0.035 0.000 1.167 190 F HN 0.565 nan 8.300 nan 0.000 0.529 191 D N 0.994 121.447 120.400 0.088 0.000 2.271 191 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 191 D C -0.356 175.662 176.300 -0.470 0.000 0.967 191 D CA 1.434 55.322 54.000 -0.187 0.000 0.867 191 D CB 0.230 40.960 40.800 -0.117 0.000 0.960 191 D HN 0.347 nan 8.370 nan 0.000 0.509 192 Y N -0.980 119.349 120.300 0.047 0.000 2.625 192 Y HA 0.446 4.996 4.550 -0.000 0.000 0.338 192 Y C -0.402 175.480 175.900 -0.030 0.000 1.123 192 Y CA -1.136 56.972 58.100 0.014 0.000 1.046 192 Y CB 1.778 40.298 38.460 0.100 0.000 1.299 192 Y HN -0.435 nan 8.280 nan 0.000 0.464 193 V N 1.936 121.926 119.914 0.127 0.000 2.709 193 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 193 V C -1.069 175.075 176.094 0.083 0.000 1.062 193 V CA -0.877 61.448 62.300 0.042 0.000 0.901 193 V CB 2.055 33.850 31.823 -0.046 0.000 1.003 193 V HN 0.540 nan 8.190 nan 0.000 0.425 194 V N 4.956 124.906 119.914 0.060 0.000 2.417 194 V HA 0.691 4.811 4.120 -0.000 0.000 0.291 194 V C -0.460 175.562 176.094 -0.120 0.000 1.024 194 V CA -0.475 61.855 62.300 0.050 0.000 0.861 194 V CB 1.875 33.803 31.823 0.176 0.000 0.985 194 V HN 0.626 nan 8.190 nan 0.000 0.436 195 V N 5.701 125.542 119.914 -0.122 0.000 2.808 195 V HA 0.495 4.615 4.120 -0.000 0.000 0.308 195 V C -0.436 175.569 176.094 -0.149 0.000 1.099 195 V CA -0.618 61.550 62.300 -0.220 0.000 0.920 195 V CB 1.975 33.646 31.823 -0.254 0.000 1.014 195 V HN 1.083 nan 8.190 nan 0.000 0.425 196 C N 5.481 124.686 119.300 -0.157 0.000 2.527 196 C HA 0.779 5.239 4.460 -0.000 0.000 0.396 196 C C 0.532 175.483 174.990 -0.066 0.000 1.289 196 C CA 0.208 59.197 59.018 -0.050 0.000 2.047 196 C CB -0.131 27.620 27.740 0.018 0.000 2.568 196 C HN 0.970 nan 8.230 nan 0.000 0.573 197 S N 3.675 119.373 115.700 -0.003 0.000 2.532 197 S HA 0.662 5.132 4.470 -0.000 0.000 0.299 197 S C 0.194 174.825 174.600 0.052 0.000 1.105 197 S CA -0.606 57.583 58.200 -0.019 0.000 1.018 197 S CB 1.921 65.099 63.200 -0.037 0.000 1.021 197 S HN 0.747 nan 8.310 nan 0.000 0.483 198 V N 1.920 121.858 119.914 0.039 0.000 3.889 198 V HA 0.026 4.146 4.120 -0.000 0.000 0.184 198 V C 2.224 178.312 176.094 -0.011 0.000 1.311 198 V CA 0.721 63.067 62.300 0.076 0.000 1.277 198 V CB -0.341 31.636 31.823 0.257 0.000 1.364 198 V HN 0.883 nan 8.190 nan 0.000 0.567 199 T N -1.849 112.688 114.554 -0.028 0.000 3.067 199 T HA 0.307 4.657 4.350 -0.000 0.000 0.257 199 T C 1.546 176.211 174.700 -0.060 0.000 1.105 199 T CA 1.691 63.761 62.100 -0.052 0.000 1.104 199 T CB 0.754 69.600 68.868 -0.037 0.000 0.925 199 T HN 1.286 nan 8.240 nan 0.000 0.498 200 G N 1.156 109.912 108.800 -0.073 0.000 2.279 200 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.223 200 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.223 200 G C 1.309 176.156 174.900 -0.088 0.000 1.015 200 G CA 0.768 45.822 45.100 -0.076 0.000 0.621 200 G HN 1.182 nan 8.290 nan 0.000 0.506 201 S N 0.097 115.747 115.700 -0.082 0.000 2.481 201 S HA 0.079 4.549 4.470 -0.000 0.000 0.231 201 S C 2.028 176.559 174.600 -0.115 0.000 0.996 201 S CA 2.132 60.294 58.200 -0.063 0.000 0.942 201 S CB -0.339 62.852 63.200 -0.016 0.000 0.768 201 S HN 0.520 nan 8.310 nan 0.000 0.520 202 T N 2.202 116.591 114.554 -0.275 0.000 2.668 202 T HA -0.111 4.239 4.350 -0.000 0.000 0.262 202 T C 1.891 176.296 174.700 -0.490 0.000 1.045 202 T CA 1.686 63.383 62.100 -0.672 0.000 1.152 202 T CB -0.446 67.905 68.868 -0.861 0.000 0.864 202 T HN 0.621 nan 8.240 nan 0.000 0.419 203 Q N 0.338 119.955 119.800 -0.305 0.000 2.167 203 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 203 Q C 2.397 178.363 176.000 -0.056 0.000 0.970 203 Q CA 1.159 56.864 55.803 -0.164 0.000 0.855 203 Q CB -0.243 28.427 28.738 -0.113 0.000 0.911 203 Q HN 0.519 nan 8.270 nan 0.000 0.438 204 A N 0.501 123.288 122.820 -0.055 0.000 1.877 204 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 204 A C 2.266 179.862 177.584 0.020 0.000 1.186 204 A CA 1.679 53.709 52.037 -0.012 0.000 0.620 204 A CB -1.419 17.568 19.000 -0.022 0.000 0.822 204 A HN 0.588 nan 8.150 nan 0.000 0.443 205 G N -0.790 108.033 108.800 0.038 0.000 2.440 205 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 205 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 205 G C 1.658 176.627 174.900 0.114 0.000 1.154 205 G CA 1.232 46.381 45.100 0.081 0.000 0.767 205 G HN 0.463 nan 8.290 nan 0.000 0.552 206 M N -0.082 119.618 119.600 0.166 0.000 2.117 206 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 206 M C 2.704 179.196 176.300 0.319 0.000 1.065 206 M CA 0.942 56.418 55.300 0.292 0.000 1.114 206 M CB -0.345 32.431 32.600 0.294 0.000 1.361 206 M HN 0.118 nan 8.290 nan 0.000 0.408 207 V N -0.252 119.777 119.914 0.192 0.000 2.343 207 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 207 V C 2.288 178.459 176.094 0.129 0.000 1.051 207 V CA 1.583 63.981 62.300 0.164 0.000 1.036 207 V CB -0.467 31.410 31.823 0.089 0.000 0.654 207 V HN 0.274 nan 8.190 nan 0.000 0.451 208 V N 0.615 120.572 119.914 0.072 0.000 2.358 208 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 208 V C 2.629 178.726 176.094 0.006 0.000 1.047 208 V CA 2.085 64.404 62.300 0.031 0.000 1.035 208 V CB -1.325 30.497 31.823 -0.002 0.000 0.658 208 V HN 0.608 nan 8.190 nan 0.000 0.452 209 G N -0.740 108.037 108.800 -0.038 0.000 2.440 209 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 209 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 209 G C 1.333 176.081 174.900 -0.253 0.000 1.154 209 G CA 0.823 45.808 45.100 -0.191 0.000 0.767 209 G HN 0.499 nan 8.290 nan 0.000 0.552 210 F N 1.084 121.083 119.950 0.080 0.000 2.754 210 F HA 0.410 4.937 4.527 -0.000 0.000 0.297 210 F C 2.651 178.481 175.800 0.049 0.000 1.122 210 F CA -0.020 58.023 58.000 0.071 0.000 1.400 210 F CB 0.092 39.146 39.000 0.091 0.000 1.117 210 F HN 0.217 nan 8.300 nan 0.000 0.587 211 A N 0.221 123.144 122.820 0.172 0.000 1.969 211 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 211 A C 2.471 180.104 177.584 0.082 0.000 1.169 211 A CA 1.394 53.499 52.037 0.113 0.000 0.635 211 A CB -1.049 17.998 19.000 0.078 0.000 0.810 211 A HN 0.254 nan 8.150 nan 0.000 0.445 212 A N 1.045 123.899 122.820 0.057 0.000 1.948 212 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 212 A C 1.427 179.041 177.584 0.050 0.000 1.177 212 A CA 2.079 54.136 52.037 0.033 0.000 0.636 212 A CB -0.585 18.413 19.000 -0.003 0.000 0.815 212 A HN 0.683 nan 8.150 nan 0.000 0.449 213 D N -3.656 116.795 120.400 0.085 0.000 2.501 213 D HA 0.391 5.031 4.640 -0.000 0.000 0.226 213 D C 0.805 177.159 176.300 0.091 0.000 1.198 213 D CA 0.448 54.500 54.000 0.087 0.000 0.830 213 D CB -0.478 40.380 40.800 0.097 0.000 1.014 213 D HN 0.766 nan 8.370 nan 0.000 0.496 214 G N 0.958 109.811 108.800 0.089 0.000 2.160 214 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 214 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 214 G C 0.677 175.618 174.900 0.069 0.000 1.022 214 G CA -0.001 45.141 45.100 0.069 0.000 0.741 214 G HN 0.450 nan 8.290 nan 0.000 0.508 215 R N -0.746 119.821 120.500 0.112 0.000 2.629 215 R HA 0.517 4.857 4.340 -0.000 0.000 0.408 215 R C 2.245 178.597 176.300 0.086 0.000 1.057 215 R CA 0.437 56.574 56.100 0.062 0.000 1.119 215 R CB 0.291 30.605 30.300 0.023 0.000 1.403 215 R HN 0.379 nan 8.270 nan 0.000 0.576 216 A N 2.047 124.948 122.820 0.136 0.000 1.940 216 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 216 A C 1.614 179.252 177.584 0.090 0.000 1.176 216 A CA 1.983 54.107 52.037 0.146 0.000 0.631 216 A CB -0.241 18.831 19.000 0.121 0.000 0.814 216 A HN 0.393 nan 8.150 nan 0.000 0.446 217 D N -1.328 119.112 120.400 0.067 0.000 2.363 217 D HA -0.060 4.579 4.640 -0.000 0.000 0.226 217 D C 1.250 177.600 176.300 0.083 0.000 1.020 217 D CA 0.232 54.273 54.000 0.068 0.000 0.892 217 D CB -0.259 40.579 40.800 0.062 0.000 0.900 217 D HN 0.292 nan 8.370 nan 0.000 0.531 218 R N 0.110 120.631 120.500 0.036 0.000 2.312 218 R HA 0.197 4.537 4.340 -0.000 0.000 0.205 218 R C 0.225 176.579 176.300 0.089 0.000 0.904 218 R CA -0.164 55.959 56.100 0.039 0.000 1.052 218 R CB 0.059 30.242 30.300 -0.194 0.000 1.014 218 R HN 0.102 nan 8.270 nan 0.000 0.503 219 V N 3.505 123.440 119.914 0.035 0.000 2.370 219 V HA 0.185 4.304 4.120 -0.000 0.000 0.257 219 V C 0.467 176.609 176.094 0.080 0.000 1.064 219 V CA -0.154 62.164 62.300 0.029 0.000 0.975 219 V CB 0.364 32.220 31.823 0.056 0.000 1.067 219 V HN 0.055 nan 8.190 nan 0.000 0.485 220 I N 5.201 125.837 120.570 0.110 0.000 2.287 220 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 220 I C 1.144 177.291 176.117 0.049 0.000 1.069 220 I CA 0.069 61.430 61.300 0.101 0.000 1.237 220 I CB 0.900 38.990 38.000 0.149 0.000 1.418 220 I HN 0.610 nan 8.210 nan 0.000 0.481 221 G N 5.471 114.288 108.800 0.028 0.000 2.415 221 G HA2 0.489 4.449 3.960 -0.000 0.000 0.269 221 G HA3 0.489 4.449 3.960 -0.000 0.000 0.269 221 G C -0.501 174.414 174.900 0.026 0.000 1.209 221 G CA -0.252 44.849 45.100 0.002 0.000 0.835 221 G HN 0.344 nan 8.290 nan 0.000 0.534 222 V N 2.592 122.520 119.914 0.023 0.000 2.378 222 V HA 0.164 4.284 4.120 -0.000 0.000 0.288 222 V C -0.209 175.931 176.094 0.077 0.000 1.016 222 V CA -0.832 61.508 62.300 0.066 0.000 0.840 222 V CB 1.470 33.311 31.823 0.030 0.000 0.994 222 V HN 0.887 nan 8.190 nan 0.000 0.431 223 D N 4.156 124.612 120.400 0.093 0.000 2.390 223 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 223 D C 0.621 176.989 176.300 0.114 0.000 1.144 223 D CA 0.482 54.532 54.000 0.084 0.000 0.880 223 D CB 1.718 42.553 40.800 0.059 0.000 1.182 223 D HN 0.659 nan 8.370 nan 0.000 0.451 224 A N 2.546 125.449 122.820 0.138 0.000 2.545 224 A HA 0.130 4.450 4.320 -0.000 0.000 0.263 224 A C 1.605 179.317 177.584 0.214 0.000 1.202 224 A CA 0.370 52.503 52.037 0.160 0.000 0.959 224 A CB -0.181 18.937 19.000 0.195 0.000 1.124 224 A HN 0.511 nan 8.150 nan 0.000 0.543 225 S N -0.870 114.929 115.700 0.166 0.000 2.446 225 S HA 0.345 4.815 4.470 -0.000 0.000 0.225 225 S C 1.399 176.062 174.600 0.105 0.000 1.016 225 S CA 1.285 59.566 58.200 0.136 0.000 0.943 225 S CB -0.101 63.106 63.200 0.011 0.000 0.786 225 S HN 2.020 nan 8.310 nan 0.000 0.508 226 A N 0.313 123.176 122.820 0.072 0.000 2.952 226 A HA -0.167 4.153 4.320 -0.000 0.000 0.252 226 A C 0.423 178.013 177.584 0.010 0.000 1.323 226 A CA 1.267 53.329 52.037 0.041 0.000 0.957 226 A CB -2.359 16.675 19.000 0.056 0.000 1.130 226 A HN 0.613 nan 8.150 nan 0.000 0.799 227 K N -0.945 119.453 120.400 -0.004 0.000 3.207 227 K HA 0.265 4.585 4.320 -0.000 0.000 0.166 227 K C -1.943 174.642 176.600 -0.025 0.000 1.079 227 K CA -0.925 55.346 56.287 -0.027 0.000 0.818 227 K CB 1.509 33.977 32.500 -0.054 0.000 0.967 227 K HN 0.271 nan 8.250 nan 0.000 0.594 228 P HA -0.308 nan 4.420 nan 0.000 0.217 228 P C 1.168 178.457 177.300 -0.018 0.000 1.148 228 P CA 1.529 64.622 63.100 -0.012 0.000 0.834 228 P CB 0.395 32.089 31.700 -0.011 0.000 0.783 229 A N 0.690 123.495 122.820 -0.024 0.000 1.845 229 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 229 A C 2.424 179.989 177.584 -0.030 0.000 1.195 229 A CA 2.018 54.040 52.037 -0.025 0.000 0.616 229 A CB -1.474 17.509 19.000 -0.027 0.000 0.832 229 A HN 0.249 nan 8.150 nan 0.000 0.443 230 Q N -0.936 118.840 119.800 -0.040 0.000 2.084 230 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 230 Q C 2.154 178.125 176.000 -0.048 0.000 0.978 230 Q CA 1.784 57.558 55.803 -0.050 0.000 0.844 230 Q CB -0.565 28.131 28.738 -0.069 0.000 0.898 230 Q HN 0.649 nan 8.270 nan 0.000 0.426 231 T N 1.098 115.625 114.554 -0.044 0.000 2.746 231 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 231 T C 1.744 176.426 174.700 -0.029 0.000 1.039 231 T CA 1.287 63.364 62.100 -0.038 0.000 1.142 231 T CB -0.186 68.667 68.868 -0.025 0.000 0.866 231 T HN 0.273 nan 8.240 nan 0.000 0.444 232 R N 0.863 121.350 120.500 -0.021 0.000 2.096 232 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 232 R C 2.455 178.744 176.300 -0.017 0.000 1.127 232 R CA 1.340 57.431 56.100 -0.015 0.000 0.968 232 R CB -0.119 30.174 30.300 -0.011 0.000 0.861 232 R HN 0.280 nan 8.270 nan 0.000 0.440 233 E N 0.657 120.844 120.200 -0.022 0.000 2.107 233 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 233 E C 1.731 178.317 176.600 -0.024 0.000 0.982 233 E CA 1.318 57.705 56.400 -0.021 0.000 0.809 233 E CB 0.049 29.734 29.700 -0.024 0.000 0.756 233 E HN 0.478 nan 8.360 nan 0.000 0.459 234 Q N 0.153 119.934 119.800 -0.031 0.000 2.123 234 Q HA -0.050 4.290 4.340 -0.000 0.000 0.199 234 Q C 2.347 178.329 176.000 -0.029 0.000 0.966 234 Q CA 1.329 57.112 55.803 -0.034 0.000 0.845 234 Q CB -0.064 28.646 28.738 -0.046 0.000 0.907 234 Q HN 0.301 nan 8.270 nan 0.000 0.439 235 I N 0.070 120.623 120.570 -0.028 0.000 2.179 235 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 235 I C 2.158 178.266 176.117 -0.015 0.000 1.088 235 I CA 1.485 62.770 61.300 -0.026 0.000 1.357 235 I CB -0.384 37.601 38.000 -0.024 0.000 1.051 235 I HN 0.252 nan 8.210 nan 0.000 0.409 236 T N 0.295 114.842 114.554 -0.010 0.000 2.674 236 T HA -0.241 4.109 4.350 -0.000 0.000 0.265 236 T C 1.992 176.689 174.700 -0.005 0.000 1.039 236 T CA 1.647 63.745 62.100 -0.004 0.000 1.150 236 T CB -0.345 68.521 68.868 -0.003 0.000 0.864 236 T HN 0.317 nan 8.240 nan 0.000 0.427 237 R N 0.750 121.244 120.500 -0.010 0.000 2.091 237 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 237 R C 2.375 178.669 176.300 -0.010 0.000 1.136 237 R CA 1.511 57.605 56.100 -0.010 0.000 0.959 237 R CB -0.498 29.794 30.300 -0.013 0.000 0.856 237 R HN 0.392 nan 8.270 nan 0.000 0.437 238 I N 0.817 121.380 120.570 -0.013 0.000 2.394 238 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 238 I C 2.538 178.648 176.117 -0.013 0.000 1.136 238 I CA 1.111 62.404 61.300 -0.013 0.000 1.425 238 I CB -0.311 37.680 38.000 -0.015 0.000 1.079 238 I HN 0.335 nan 8.210 nan 0.000 0.425 239 A N 0.821 123.636 122.820 -0.008 0.000 1.930 239 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 239 A C 2.396 179.979 177.584 -0.001 0.000 1.175 239 A CA 1.326 53.362 52.037 -0.002 0.000 0.627 239 A CB -0.444 18.561 19.000 0.008 0.000 0.815 239 A HN 0.295 nan 8.150 nan 0.000 0.443 240 R N -0.512 119.987 120.500 -0.000 0.000 2.066 240 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 240 R C 2.521 178.821 176.300 -0.001 0.000 1.131 240 R CA 1.715 57.817 56.100 0.002 0.000 0.955 240 R CB -0.357 29.944 30.300 0.003 0.000 0.851 240 R HN 0.699 nan 8.270 nan 0.000 0.432 241 Q N -0.438 119.359 119.800 -0.005 0.000 2.084 241 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 241 Q C 1.955 177.945 176.000 -0.016 0.000 0.978 241 Q CA 1.847 57.647 55.803 -0.007 0.000 0.844 241 Q CB -0.154 28.578 28.738 -0.009 0.000 0.898 241 Q HN 0.276 nan 8.270 nan 0.000 0.426 242 T N 0.923 115.459 114.554 -0.030 0.000 2.867 242 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 242 T C 1.932 176.605 174.700 -0.044 0.000 1.057 242 T CA 1.026 63.090 62.100 -0.060 0.000 1.136 242 T CB -0.197 68.629 68.868 -0.070 0.000 0.874 242 T HN 0.398 nan 8.240 nan 0.000 0.466 243 A N 1.358 124.168 122.820 -0.017 0.000 1.933 243 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 243 A C 2.188 179.780 177.584 0.013 0.000 1.175 243 A CA 1.795 53.831 52.037 -0.001 0.000 0.628 243 A CB -0.524 18.481 19.000 0.009 0.000 0.814 243 A HN 0.596 nan 8.150 nan 0.000 0.444 244 E N -0.225 119.985 120.200 0.016 0.000 2.051 244 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 244 E C 1.929 178.563 176.600 0.058 0.000 0.991 244 E CA 1.163 57.582 56.400 0.032 0.000 0.799 244 E CB -0.080 29.636 29.700 0.026 0.000 0.748 244 E HN 0.356 nan 8.360 nan 0.000 0.449 245 K N 0.258 120.687 120.400 0.049 0.000 2.103 245 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 245 K C 2.125 178.857 176.600 0.220 0.000 1.048 245 K CA 1.572 57.925 56.287 0.111 0.000 0.930 245 K CB -0.154 32.315 32.500 -0.051 0.000 0.716 245 K HN 0.299 nan 8.250 nan 0.000 0.444 246 V N -3.466 116.509 119.914 0.102 0.000 3.649 246 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 246 V C 0.997 177.161 176.094 0.117 0.000 1.281 246 V CA 0.660 63.051 62.300 0.153 0.000 1.143 246 V CB -0.132 31.713 31.823 0.037 0.000 0.892 246 V HN 0.356 nan 8.190 nan 0.000 0.441 247 G N 0.573 109.425 108.800 0.087 0.000 2.137 247 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 247 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 247 G C -0.210 174.714 174.900 0.040 0.000 1.002 247 G CA 0.211 45.347 45.100 0.060 0.000 0.702 247 G HN 0.826 nan 8.290 nan 0.000 0.515 248 L N 0.591 121.834 121.223 0.033 0.000 2.578 248 L HA 0.359 4.699 4.340 -0.000 0.000 0.279 248 L C 1.130 178.014 176.870 0.024 0.000 1.227 248 L CA 0.880 55.735 54.840 0.024 0.000 0.900 248 L CB 0.269 42.340 42.059 0.020 0.000 1.144 248 L HN 0.338 nan 8.230 nan 0.000 0.496 249 E N 5.573 125.787 120.200 0.022 0.000 2.311 249 E HA 0.163 4.513 4.350 -0.000 0.000 0.198 249 E C -0.092 176.521 176.600 0.020 0.000 1.115 249 E CA -0.038 56.374 56.400 0.021 0.000 1.140 249 E CB 0.113 29.824 29.700 0.019 0.000 1.204 249 E HN 0.455 nan 8.360 nan 0.000 0.446 250 R N 0.494 121.007 120.500 0.021 0.000 2.764 250 R HA 0.192 4.532 4.340 -0.000 0.000 0.270 250 R C -1.500 174.813 176.300 0.021 0.000 1.014 250 R CA -0.718 55.395 56.100 0.022 0.000 0.904 250 R CB 1.569 31.884 30.300 0.025 0.000 1.236 250 R HN -0.042 nan 8.270 nan 0.000 0.466 251 D N 2.063 122.475 120.400 0.020 0.000 2.225 251 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 251 D C 0.016 176.329 176.300 0.021 0.000 1.052 251 D CA -0.193 53.818 54.000 0.018 0.000 0.909 251 D CB 1.205 42.014 40.800 0.016 0.000 1.186 251 D HN 0.264 nan 8.370 nan 0.000 0.431 252 I N 2.812 123.394 120.570 0.020 0.000 2.352 252 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 252 I C 0.559 176.688 176.117 0.020 0.000 1.036 252 I CA -0.260 61.053 61.300 0.023 0.000 1.336 252 I CB 0.250 38.263 38.000 0.020 0.000 1.407 252 I HN 0.137 nan 8.210 nan 0.000 0.497 253 M N 5.935 125.548 119.600 0.023 0.000 2.528 253 M HA 0.408 4.888 4.480 -0.000 0.000 0.318 253 M C 1.326 177.638 176.300 0.020 0.000 1.195 253 M CA -0.580 54.732 55.300 0.020 0.000 1.000 253 M CB 0.744 33.357 32.600 0.021 0.000 1.615 253 M HN 0.424 nan 8.290 nan 0.000 0.469 254 R N 0.745 121.255 120.500 0.016 0.000 2.200 254 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 254 R C 1.795 178.106 176.300 0.020 0.000 1.127 254 R CA 1.500 57.609 56.100 0.015 0.000 0.989 254 R CB -0.282 30.024 30.300 0.010 0.000 0.869 254 R HN 0.830 nan 8.270 nan 0.000 0.459 255 A N 0.807 123.640 122.820 0.023 0.000 2.119 255 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 255 A C 1.100 178.706 177.584 0.036 0.000 1.153 255 A CA 1.143 53.197 52.037 0.028 0.000 0.692 255 A CB 0.015 19.031 19.000 0.028 0.000 0.799 255 A HN 0.136 nan 8.150 nan 0.000 0.458 256 D N -0.645 119.777 120.400 0.037 0.000 2.347 256 D HA 0.078 4.718 4.640 -0.000 0.000 0.213 256 D C -0.047 176.282 176.300 0.047 0.000 0.985 256 D CA 0.587 54.615 54.000 0.047 0.000 0.879 256 D CB 0.352 41.181 40.800 0.047 0.000 0.919 256 D HN 0.165 nan 8.370 nan 0.000 0.526 257 V N 2.162 122.098 119.914 0.036 0.000 2.293 257 V HA 0.186 4.306 4.120 -0.000 0.000 0.275 257 V C 0.081 176.193 176.094 0.030 0.000 1.021 257 V CA -0.625 61.694 62.300 0.031 0.000 0.815 257 V CB 1.807 33.641 31.823 0.019 0.000 1.025 257 V HN -0.246 nan 8.190 nan 0.000 0.448 258 V N 6.638 126.575 119.914 0.039 0.000 2.370 258 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 258 V C -0.313 175.801 176.094 0.033 0.000 1.029 258 V CA -0.465 61.859 62.300 0.040 0.000 0.870 258 V CB 1.542 33.401 31.823 0.061 0.000 0.984 258 V HN 0.643 nan 8.190 nan 0.000 0.451 259 L N 4.619 125.858 121.223 0.027 0.000 2.457 259 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 259 L C -0.456 176.435 176.870 0.035 0.000 0.979 259 L CA -0.018 54.838 54.840 0.027 0.000 0.857 259 L CB 1.518 43.587 42.059 0.016 0.000 1.213 259 L HN 0.613 nan 8.230 nan 0.000 0.418 260 D N 3.089 123.526 120.400 0.062 0.000 2.351 260 D HA 0.100 4.740 4.640 -0.000 0.000 0.251 260 D C 0.353 176.703 176.300 0.084 0.000 1.137 260 D CA 0.174 54.226 54.000 0.088 0.000 0.879 260 D CB 1.253 42.164 40.800 0.186 0.000 1.181 260 D HN 0.705 nan 8.370 nan 0.000 0.448 261 E N 2.588 122.793 120.200 0.008 0.000 2.476 261 E HA 0.043 4.393 4.350 -0.000 0.000 0.199 261 E C 1.375 177.903 176.600 -0.119 0.000 1.021 261 E CA -0.118 56.266 56.400 -0.026 0.000 0.907 261 E CB 0.509 30.185 29.700 -0.041 0.000 0.974 261 E HN 0.362 nan 8.360 nan 0.000 0.489 262 R N 0.259 120.584 120.500 -0.291 0.000 2.285 262 R HA -0.028 4.311 4.340 -0.000 0.000 0.213 262 R C 0.558 176.328 176.300 -0.884 0.000 1.068 262 R CA 0.923 56.612 56.100 -0.685 0.000 1.004 262 R CB -0.039 29.623 30.300 -1.064 0.000 0.873 262 R HN 0.146 nan 8.270 nan 0.000 0.467 263 F N -1.571 118.308 119.950 -0.119 0.000 2.698 263 F HA 0.398 4.925 4.527 -0.000 0.000 0.304 263 F C 1.457 177.240 175.800 -0.029 0.000 1.108 263 F CA -0.462 57.456 58.000 -0.136 0.000 1.263 263 F CB 0.441 39.272 39.000 -0.281 0.000 1.013 263 F HN -0.106 nan 8.300 nan 0.000 0.532 264 A N 0.414 123.291 122.820 0.094 0.000 2.132 264 A HA 0.368 4.688 4.320 -0.000 0.000 0.213 264 A C 1.773 179.387 177.584 0.051 0.000 1.154 264 A CA 0.545 52.631 52.037 0.081 0.000 0.753 264 A CB -0.893 18.146 19.000 0.065 0.000 0.826 264 A HN 0.302 nan 8.150 nan 0.000 0.469 265 G N 0.071 108.890 108.800 0.031 0.000 2.630 265 G HA2 0.316 4.276 3.960 -0.000 0.000 0.236 265 G HA3 0.316 4.276 3.960 -0.000 0.000 0.236 265 G C -1.046 173.866 174.900 0.020 0.000 1.248 265 G CA -0.183 44.928 45.100 0.019 0.000 0.844 265 G HN 0.204 nan 8.290 nan 0.000 0.588 266 P HA 0.093 nan 4.420 nan 0.000 0.234 266 P C 0.229 177.540 177.300 0.018 0.000 1.175 266 P CA 0.821 63.928 63.100 0.010 0.000 0.801 266 P CB 0.836 32.541 31.700 0.010 0.000 0.891 267 E N -2.260 117.953 120.200 0.021 0.000 2.447 267 E HA 0.230 4.580 4.350 -0.000 0.000 0.279 267 E C -1.356 175.278 176.600 0.057 0.000 1.053 267 E CA -0.997 55.434 56.400 0.050 0.000 0.840 267 E CB 0.980 30.715 29.700 0.058 0.000 1.409 267 E HN -0.151 nan 8.360 nan 0.000 0.461 268 Y N 0.544 120.841 120.300 -0.004 0.000 2.610 268 Y HA 0.283 4.832 4.550 -0.000 0.000 0.332 268 Y C 1.186 177.087 175.900 0.002 0.000 1.201 268 Y CA 1.794 59.886 58.100 -0.013 0.000 1.465 268 Y CB 0.569 39.033 38.460 0.007 0.000 1.283 268 Y HN 0.707 nan 8.280 nan 0.000 0.563 269 G N 4.450 112.686 108.800 -0.941 0.000 2.184 269 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 269 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 269 G C -0.502 174.233 174.900 -0.276 0.000 0.975 269 G CA 0.306 45.017 45.100 -0.648 0.000 0.642 269 G HN 0.699 nan 8.290 nan 0.000 0.536 270 L N 1.858 122.954 121.223 -0.213 0.000 2.356 270 L HA 0.518 4.858 4.340 -0.000 0.000 0.277 270 L C -2.106 174.679 176.870 -0.143 0.000 0.996 270 L CA -2.323 52.437 54.840 -0.134 0.000 0.822 270 L CB 2.668 44.707 42.059 -0.033 0.000 1.256 270 L HN -0.067 nan 8.230 nan 0.000 0.413 271 P HA 0.212 nan 4.420 nan 0.000 0.279 271 P C -1.504 175.761 177.300 -0.060 0.000 1.252 271 P CA -0.555 62.469 63.100 -0.127 0.000 0.811 271 P CB 1.343 32.934 31.700 -0.181 0.000 1.035 272 N N 0.774 119.462 118.700 -0.020 0.000 2.671 272 N HA 0.158 4.898 4.740 -0.000 0.000 0.303 272 N C 0.584 176.071 175.510 -0.037 0.000 1.277 272 N CA -0.579 52.468 53.050 -0.006 0.000 0.933 272 N CB 0.872 39.384 38.487 0.042 0.000 1.190 272 N HN 0.258 nan 8.380 nan 0.000 0.600 273 E N 0.076 120.254 120.200 -0.037 0.000 2.204 273 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 273 E C 1.782 178.313 176.600 -0.116 0.000 0.989 273 E CA 1.070 57.431 56.400 -0.065 0.000 0.824 273 E CB -0.757 28.917 29.700 -0.043 0.000 0.756 273 E HN 0.859 nan 8.360 nan 0.000 0.477 274 G N 0.810 109.520 108.800 -0.150 0.000 2.403 274 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 274 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 274 G C 1.675 176.200 174.900 -0.625 0.000 1.154 274 G CA 1.268 46.080 45.100 -0.480 0.000 0.784 274 G HN 0.229 nan 8.290 nan 0.000 0.538 275 T N 1.826 116.233 114.554 -0.245 0.000 2.652 275 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 275 T C 2.419 177.063 174.700 -0.094 0.000 1.039 275 T CA 1.192 63.238 62.100 -0.090 0.000 1.153 275 T CB -0.312 68.550 68.868 -0.009 0.000 0.863 275 T HN 0.164 nan 8.240 nan 0.000 0.428 276 L N 0.714 121.891 121.223 -0.077 0.000 2.017 276 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 276 L C 2.855 179.715 176.870 -0.016 0.000 1.073 276 L CA 1.624 56.459 54.840 -0.007 0.000 0.745 276 L CB -0.646 41.369 42.059 -0.073 0.000 0.894 276 L HN 0.371 nan 8.230 nan 0.000 0.432 277 E N 0.602 120.748 120.200 -0.090 0.000 2.085 277 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 277 E C 2.215 178.756 176.600 -0.099 0.000 0.994 277 E CA 1.304 57.651 56.400 -0.088 0.000 0.801 277 E CB 0.012 29.643 29.700 -0.115 0.000 0.743 277 E HN 0.455 nan 8.360 nan 0.000 0.453 278 A N 1.098 123.829 122.820 -0.148 0.000 1.902 278 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 278 A C 2.182 179.710 177.584 -0.094 0.000 1.181 278 A CA 1.309 53.275 52.037 -0.118 0.000 0.623 278 A CB -0.595 18.343 19.000 -0.105 0.000 0.818 278 A HN 0.344 nan 8.150 nan 0.000 0.443 279 I N -1.081 119.453 120.570 -0.061 0.000 2.226 279 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 279 I C 2.829 178.906 176.117 -0.068 0.000 1.100 279 I CA 1.495 62.759 61.300 -0.059 0.000 1.374 279 I CB -0.314 37.683 38.000 -0.005 0.000 1.057 279 I HN 0.291 nan 8.210 nan 0.000 0.413 280 R N 0.407 120.889 120.500 -0.030 0.000 2.070 280 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 280 R C 2.386 178.637 176.300 -0.082 0.000 1.137 280 R CA 1.288 57.365 56.100 -0.038 0.000 0.945 280 R CB -0.452 29.848 30.300 -0.001 0.000 0.845 280 R HN 0.325 nan 8.270 nan 0.000 0.430 281 L N 0.212 121.373 121.223 -0.103 0.000 2.012 281 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 281 L C 2.541 179.309 176.870 -0.171 0.000 1.073 281 L CA 1.671 56.413 54.840 -0.163 0.000 0.748 281 L CB -0.393 41.562 42.059 -0.172 0.000 0.891 281 L HN 0.468 nan 8.230 nan 0.000 0.431 282 C N -0.320 118.892 119.300 -0.147 0.000 2.446 282 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 282 C C 3.039 177.962 174.990 -0.112 0.000 1.275 282 C CA 0.835 59.766 59.018 -0.144 0.000 1.727 282 C CB -0.869 26.770 27.740 -0.168 0.000 2.010 282 C HN 0.638 nan 8.230 nan 0.000 0.486 283 A N 0.391 123.150 122.820 -0.101 0.000 1.930 283 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 283 A C 2.273 179.811 177.584 -0.076 0.000 1.175 283 A CA 1.425 53.413 52.037 -0.083 0.000 0.627 283 A CB -0.555 18.389 19.000 -0.093 0.000 0.815 283 A HN 0.759 nan 8.150 nan 0.000 0.443 284 R N -0.698 119.750 120.500 -0.087 0.000 2.240 284 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 284 R C 1.893 178.142 176.300 -0.085 0.000 1.011 284 R CA 1.413 57.466 56.100 -0.079 0.000 1.007 284 R CB -0.174 30.078 30.300 -0.079 0.000 0.911 284 R HN 0.727 nan 8.270 nan 0.000 0.468 285 T N -2.480 112.010 114.554 -0.106 0.000 3.023 285 T HA 0.149 4.499 4.350 -0.000 0.000 0.249 285 T C 1.391 176.053 174.700 -0.063 0.000 1.050 285 T CA 0.154 62.197 62.100 -0.096 0.000 1.088 285 T CB 0.426 69.207 68.868 -0.145 0.000 0.946 285 T HN -0.007 nan 8.240 nan 0.000 0.480 286 E N 0.559 120.722 120.200 -0.061 0.000 2.571 286 E HA 0.285 4.635 4.350 -0.000 0.000 0.222 286 E C 1.446 178.031 176.600 -0.026 0.000 0.904 286 E CA 0.554 56.930 56.400 -0.039 0.000 1.157 286 E CB 0.844 30.520 29.700 -0.040 0.000 1.158 286 E HN 0.579 nan 8.360 nan 0.000 0.540 287 G N 2.515 111.294 108.800 -0.034 0.000 2.148 287 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 287 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 287 G C 0.231 175.121 174.900 -0.016 0.000 0.981 287 G CA 0.788 45.872 45.100 -0.027 0.000 0.670 287 G HN 0.264 nan 8.290 nan 0.000 0.528 288 M N 1.098 120.692 119.600 -0.010 0.000 2.088 288 M HA 0.665 5.145 4.480 -0.000 0.000 0.346 288 M C 0.185 176.501 176.300 0.027 0.000 1.111 288 M CA -0.696 54.621 55.300 0.029 0.000 1.017 288 M CB 0.468 33.105 32.600 0.063 0.000 1.568 288 M HN 0.121 nan 8.290 nan 0.000 0.445 289 L N 4.361 125.610 121.223 0.043 0.000 2.375 289 L HA 0.608 4.947 4.340 -0.000 0.000 0.271 289 L C 0.325 177.257 176.870 0.104 0.000 1.107 289 L CA -0.356 54.489 54.840 0.009 0.000 0.806 289 L CB 1.537 43.570 42.059 -0.044 0.000 1.146 289 L HN 0.737 nan 8.230 nan 0.000 0.447 290 T N -2.646 111.898 114.554 -0.016 0.000 2.883 290 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 290 T C -1.109 173.553 174.700 -0.063 0.000 1.117 290 T CA -1.063 61.010 62.100 -0.045 0.000 1.006 290 T CB 2.172 70.965 68.868 -0.125 0.000 1.191 290 T HN 0.615 nan 8.240 nan 0.000 0.508 291 D N 0.068 120.447 120.400 -0.036 0.000 2.326 291 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 291 D C -2.099 174.135 176.300 -0.109 0.000 1.001 291 D CA -2.119 51.843 54.000 -0.064 0.000 0.961 291 D CB 1.853 42.646 40.800 -0.011 0.000 1.183 291 D HN 0.313 nan 8.370 nan 0.000 0.502 292 P HA 0.002 nan 4.420 nan 0.000 0.245 292 P C 1.111 178.169 177.300 -0.403 0.000 1.212 292 P CA 0.133 63.045 63.100 -0.312 0.000 0.774 292 P CB 0.502 31.912 31.700 -0.484 0.000 0.999 293 V N -2.063 117.602 119.914 -0.415 0.000 2.581 293 V HA -0.027 4.093 4.120 -0.000 0.000 0.240 293 V C 1.900 177.677 176.094 -0.529 0.000 1.054 293 V CA 1.443 63.396 62.300 -0.578 0.000 1.076 293 V CB -0.733 30.619 31.823 -0.785 0.000 0.748 293 V HN -0.057 nan 8.190 nan 0.000 0.474 294 Y N -0.015 120.258 120.300 -0.045 0.000 2.763 294 Y HA 0.233 4.783 4.550 -0.000 0.000 0.230 294 Y C 2.538 178.433 175.900 -0.008 0.000 1.030 294 Y CA 0.087 58.188 58.100 0.001 0.000 1.462 294 Y CB -0.656 37.817 38.460 0.023 0.000 1.299 294 Y HN -0.039 nan 8.280 nan 0.000 0.491 295 E N 0.465 120.769 120.200 0.174 0.000 2.118 295 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 295 E C 2.356 178.989 176.600 0.055 0.000 0.992 295 E CA 1.226 57.670 56.400 0.073 0.000 0.804 295 E CB -0.964 28.676 29.700 -0.100 0.000 0.741 295 E HN 0.612 nan 8.360 nan 0.000 0.458 296 G N 1.613 110.418 108.800 0.007 0.000 2.450 296 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 296 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 296 G C 1.600 176.527 174.900 0.045 0.000 1.130 296 G CA 0.815 45.909 45.100 -0.009 0.000 0.760 296 G HN 0.254 nan 8.290 nan 0.000 0.557 297 K N 0.784 121.223 120.400 0.066 0.000 2.103 297 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 297 K C 2.987 179.622 176.600 0.059 0.000 1.052 297 K CA 1.367 57.721 56.287 0.111 0.000 0.945 297 K CB -0.091 32.470 32.500 0.102 0.000 0.722 297 K HN 0.461 nan 8.250 nan 0.000 0.443 298 S N 0.987 116.735 115.700 0.080 0.000 2.406 298 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 298 S C 2.006 176.684 174.600 0.130 0.000 1.020 298 S CA 0.842 59.095 58.200 0.088 0.000 0.965 298 S CB -0.172 63.105 63.200 0.128 0.000 0.798 298 S HN 0.118 nan 8.310 nan 0.000 0.488 299 M N 2.335 121.996 119.600 0.100 0.000 2.099 299 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 299 M C 1.976 178.224 176.300 -0.086 0.000 1.067 299 M CA 1.878 57.094 55.300 -0.141 0.000 1.124 299 M CB -1.237 31.214 32.600 -0.248 0.000 1.353 299 M HN 0.599 nan 8.290 nan 0.000 0.410 300 H N -1.128 117.841 119.070 -0.169 0.000 2.319 300 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 300 H C 1.839 176.886 175.328 -0.468 0.000 1.092 300 H CA 1.342 57.280 56.048 -0.184 0.000 1.302 300 H CB -0.348 29.382 29.762 -0.052 0.000 1.373 300 H HN 0.511 nan 8.280 nan 0.000 0.497 301 G N 0.837 109.116 108.800 -0.869 0.000 2.459 301 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 301 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 301 G C 1.837 176.334 174.900 -0.672 0.000 1.183 301 G CA 0.891 44.983 45.100 -1.681 0.000 0.776 301 G HN 0.478 nan 8.290 nan 0.000 0.552 302 M N -0.009 119.440 119.600 -0.250 0.000 2.080 302 M HA -0.012 4.468 4.480 -0.000 0.000 0.260 302 M C 2.513 178.831 176.300 0.030 0.000 1.068 302 M CA 1.482 56.790 55.300 0.014 0.000 1.109 302 M CB -0.232 32.432 32.600 0.107 0.000 1.342 302 M HN 0.259 nan 8.290 nan 0.000 0.405 303 I N 0.001 120.553 120.570 -0.031 0.000 2.226 303 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 303 I C 2.274 178.422 176.117 0.052 0.000 1.100 303 I CA 1.445 62.759 61.300 0.023 0.000 1.374 303 I CB -0.436 37.577 38.000 0.022 0.000 1.057 303 I HN 0.356 nan 8.210 nan 0.000 0.413 304 E N 0.811 121.032 120.200 0.035 0.000 2.072 304 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 304 E C 2.240 178.864 176.600 0.038 0.000 0.985 304 E CA 1.399 57.860 56.400 0.101 0.000 0.801 304 E CB -0.095 29.754 29.700 0.249 0.000 0.750 304 E HN 0.306 nan 8.360 nan 0.000 0.452 305 M N -0.774 118.794 119.600 -0.052 0.000 2.080 305 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 305 M C 2.157 178.381 176.300 -0.127 0.000 1.068 305 M CA 1.298 56.479 55.300 -0.200 0.000 1.109 305 M CB -0.302 32.014 32.600 -0.474 0.000 1.342 305 M HN 0.049 nan 8.290 nan 0.000 0.405 306 V N 0.015 119.982 119.914 0.088 0.000 2.255 306 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 306 V C 2.360 178.496 176.094 0.071 0.000 1.051 306 V CA 2.127 64.536 62.300 0.182 0.000 1.018 306 V CB -0.800 31.131 31.823 0.181 0.000 0.641 306 V HN 0.465 nan 8.190 nan 0.000 0.445 307 R N 0.218 120.752 120.500 0.056 0.000 2.139 307 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 307 R C 1.836 178.148 176.300 0.021 0.000 1.145 307 R CA 1.716 57.841 56.100 0.041 0.000 0.976 307 R CB -0.202 30.133 30.300 0.058 0.000 0.866 307 R HN 0.533 nan 8.270 nan 0.000 0.449 308 N N -0.622 118.081 118.700 0.005 0.000 2.398 308 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 308 N C 0.672 176.165 175.510 -0.029 0.000 1.122 308 N CA 1.045 54.086 53.050 -0.014 0.000 0.866 308 N CB 0.949 39.421 38.487 -0.026 0.000 0.970 308 N HN 0.461 nan 8.380 nan 0.000 0.462 309 G N 1.337 110.124 108.800 -0.021 0.000 2.153 309 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 309 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 309 G C 0.744 175.612 174.900 -0.052 0.000 0.994 309 G CA 0.477 45.569 45.100 -0.013 0.000 0.698 309 G HN 0.433 nan 8.290 nan 0.000 0.521 310 E N -1.216 118.894 120.200 -0.150 0.000 2.338 310 E HA 0.081 4.431 4.350 -0.000 0.000 0.197 310 E C 0.256 176.656 176.600 -0.333 0.000 1.007 310 E CA 0.290 56.530 56.400 -0.266 0.000 0.849 310 E CB 0.060 29.525 29.700 -0.392 0.000 0.774 310 E HN 0.528 nan 8.360 nan 0.000 0.506 311 F N 0.904 120.784 119.950 -0.117 0.000 2.408 311 F HA 0.285 4.812 4.527 -0.000 0.000 0.344 311 F C -1.997 173.776 175.800 -0.046 0.000 1.112 311 F CA -3.357 54.546 58.000 -0.163 0.000 1.096 311 F CB 0.684 39.580 39.000 -0.174 0.000 1.129 311 F HN -0.255 nan 8.300 nan 0.000 0.486 312 P HA 0.008 nan 4.420 nan 0.000 0.268 312 P C -0.383 176.996 177.300 0.132 0.000 1.205 312 P CA -0.230 62.971 63.100 0.169 0.000 0.771 312 P CB 0.453 32.276 31.700 0.204 0.000 0.858 313 E N 1.611 121.858 120.200 0.077 0.000 2.502 313 E HA 0.099 4.449 4.350 -0.000 0.000 0.261 313 E C 1.216 177.840 176.600 0.039 0.000 0.974 313 E CA 1.258 57.679 56.400 0.035 0.000 0.936 313 E CB -0.305 29.409 29.700 0.025 0.000 0.926 313 E HN 0.765 nan 8.360 nan 0.000 0.459 314 G N 2.864 111.655 108.800 -0.016 0.000 2.225 314 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 314 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 314 G C 0.178 175.139 174.900 0.100 0.000 0.988 314 G CA 0.226 45.348 45.100 0.037 0.000 0.625 314 G HN 0.577 nan 8.290 nan 0.000 0.527 315 S N 0.945 116.700 115.700 0.092 0.000 2.568 315 S HA 0.514 4.984 4.470 -0.000 0.000 0.282 315 S C 0.550 175.243 174.600 0.155 0.000 1.338 315 S CA -0.082 58.214 58.200 0.159 0.000 1.045 315 S CB 0.989 64.341 63.200 0.254 0.000 0.873 315 S HN 0.521 nan 8.310 nan 0.000 0.516 316 R N 1.202 121.830 120.500 0.214 0.000 2.295 316 R HA 0.497 4.837 4.340 -0.000 0.000 0.324 316 R C -1.380 175.120 176.300 0.333 0.000 0.968 316 R CA -0.552 55.749 56.100 0.336 0.000 0.837 316 R CB 1.201 31.617 30.300 0.193 0.000 1.133 316 R HN 0.350 nan 8.270 nan 0.000 0.450 317 V N 4.906 124.993 119.914 0.290 0.000 2.384 317 V HA 0.235 4.355 4.120 -0.000 0.000 0.287 317 V C -0.504 175.733 176.094 0.239 0.000 1.020 317 V CA -0.879 61.491 62.300 0.116 0.000 0.850 317 V CB 1.628 33.268 31.823 -0.305 0.000 0.987 317 V HN 0.500 nan 8.190 nan 0.000 0.436 318 L N 6.408 127.683 121.223 0.088 0.000 2.259 318 L HA 0.450 4.790 4.340 -0.000 0.000 0.288 318 L C -0.653 176.263 176.870 0.075 0.000 1.051 318 L CA -0.219 54.576 54.840 -0.076 0.000 0.824 318 L CB 0.451 42.159 42.059 -0.585 0.000 1.206 318 L HN 0.651 nan 8.230 nan 0.000 0.429 319 Y N 4.814 125.146 120.300 0.053 0.000 2.335 319 Y HA 0.558 5.108 4.550 -0.000 0.000 0.331 319 Y C 0.067 176.028 175.900 0.102 0.000 1.094 319 Y CA -0.453 57.684 58.100 0.062 0.000 1.253 319 Y CB 0.983 39.476 38.460 0.055 0.000 1.203 319 Y HN 0.729 nan 8.280 nan 0.000 0.508 320 A N 6.367 128.889 122.820 -0.496 0.000 2.253 320 A HA 0.220 4.539 4.320 -0.000 0.000 0.316 320 A C -1.207 176.102 177.584 -0.459 0.000 1.327 320 A CA -0.572 51.314 52.037 -0.252 0.000 0.917 320 A CB -0.513 18.369 19.000 -0.196 0.000 1.162 320 A HN 0.976 nan 8.150 nan 0.000 0.535 321 H N 3.690 122.666 119.070 -0.156 0.000 2.820 321 H HA 0.368 4.924 4.556 -0.000 0.000 0.278 321 H C 0.432 175.770 175.328 0.017 0.000 1.142 321 H CA -0.678 55.374 56.048 0.007 0.000 1.346 321 H CB 0.403 30.318 29.762 0.255 0.000 1.438 321 H HN 0.665 nan 8.280 nan 0.000 0.473 322 L N 4.406 125.744 121.223 0.192 0.000 2.551 322 L HA 0.158 4.498 4.340 -0.000 0.000 0.228 322 L C 1.482 178.458 176.870 0.177 0.000 1.153 322 L CA 0.652 55.560 54.840 0.114 0.000 0.851 322 L CB -0.478 41.531 42.059 -0.083 0.000 0.959 322 L HN 0.994 nan 8.230 nan 0.000 0.451 323 G N -0.892 108.140 108.800 0.386 0.000 2.384 323 G HA2 0.116 4.076 3.960 -0.000 0.000 0.200 323 G HA3 0.116 4.076 3.960 -0.000 0.000 0.200 323 G C 0.495 175.540 174.900 0.241 0.000 1.205 323 G CA -0.499 44.736 45.100 0.224 0.000 1.116 323 G HN 0.444 nan 8.290 nan 0.000 0.547 324 G N -2.261 106.627 108.800 0.147 0.000 2.199 324 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.254 324 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.254 324 G C 1.588 176.553 174.900 0.108 0.000 0.982 324 G CA 1.505 46.702 45.100 0.161 0.000 0.632 324 G HN 1.879 nan 8.290 nan 0.000 0.529 325 V N 1.653 121.604 119.914 0.061 0.000 2.324 325 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 325 V C 0.793 176.843 176.094 -0.073 0.000 1.060 325 V CA 2.753 65.039 62.300 -0.023 0.000 1.042 325 V CB -1.139 30.638 31.823 -0.077 0.000 0.650 325 V HN 0.414 nan 8.190 nan 0.000 0.450 326 P HA -0.168 nan 4.420 nan 0.000 0.218 326 P C 1.522 178.829 177.300 0.012 0.000 1.146 326 P CA 1.755 64.806 63.100 -0.083 0.000 0.813 326 P CB -0.147 31.520 31.700 -0.053 0.000 0.778 327 A N -0.969 121.884 122.820 0.055 0.000 2.125 327 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 327 A C 1.923 179.631 177.584 0.208 0.000 1.156 327 A CA 0.946 53.055 52.037 0.119 0.000 0.671 327 A CB -1.436 17.653 19.000 0.149 0.000 0.794 327 A HN 0.078 nan 8.150 nan 0.000 0.459 328 L N 0.858 122.150 121.223 0.115 0.000 2.081 328 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 328 L C 1.922 178.936 176.870 0.239 0.000 1.080 328 L CA 1.660 56.584 54.840 0.139 0.000 0.754 328 L CB -1.170 40.858 42.059 -0.052 0.000 0.893 328 L HN 0.458 nan 8.230 nan 0.000 0.433 329 N N -0.468 118.322 118.700 0.151 0.000 2.348 329 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 329 N C 1.641 177.264 175.510 0.187 0.000 1.019 329 N CA 1.292 54.428 53.050 0.143 0.000 0.880 329 N CB -0.172 38.362 38.487 0.078 0.000 0.965 329 N HN 0.469 nan 8.380 nan 0.000 0.437 330 G N -1.192 107.740 108.800 0.219 0.000 2.813 330 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.209 330 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.209 330 G C 0.159 175.153 174.900 0.157 0.000 1.150 330 G CA 0.083 45.297 45.100 0.191 0.000 0.785 330 G HN 0.289 nan 8.290 nan 0.000 0.535 331 Y N 0.912 121.418 120.300 0.344 0.000 2.669 331 Y HA 0.204 4.754 4.550 -0.000 0.000 0.302 331 Y C 2.069 178.183 175.900 0.356 0.000 1.000 331 Y CA -0.576 57.730 58.100 0.344 0.000 1.222 331 Y CB 0.266 38.852 38.460 0.209 0.000 1.209 331 Y HN 0.203 nan 8.280 nan 0.000 0.571 332 S N -0.746 115.193 115.700 0.397 0.000 2.370 332 S HA -0.276 4.194 4.470 -0.000 0.000 0.226 332 S C 1.921 176.690 174.600 0.282 0.000 1.033 332 S CA 1.197 59.591 58.200 0.324 0.000 1.011 332 S CB -0.703 62.637 63.200 0.233 0.000 0.852 332 S HN 0.477 nan 8.310 nan 0.000 0.457 333 F N 2.383 122.420 119.950 0.146 0.000 2.095 333 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 333 F C 2.038 177.858 175.800 0.035 0.000 1.104 333 F CA 1.241 59.290 58.000 0.081 0.000 1.232 333 F CB -0.429 38.602 39.000 0.051 0.000 0.987 333 F HN 0.156 nan 8.300 nan 0.000 0.475 334 I N -1.046 119.559 120.570 0.057 0.000 2.335 334 I HA -0.320 3.850 4.170 -0.000 0.000 0.251 334 I C 1.285 177.132 176.117 -0.451 0.000 1.129 334 I CA 1.266 62.423 61.300 -0.238 0.000 1.402 334 I CB -0.443 37.335 38.000 -0.370 0.000 1.069 334 I HN 0.037 nan 8.210 nan 0.000 0.424 335 F N 0.743 120.690 119.950 -0.006 0.000 2.641 335 F HA 0.160 4.687 4.527 -0.000 0.000 0.302 335 F C 2.099 177.856 175.800 -0.072 0.000 1.098 335 F CA -0.334 57.646 58.000 -0.033 0.000 1.318 335 F CB -0.420 38.582 39.000 0.004 0.000 1.035 335 F HN -0.003 nan 8.300 nan 0.000 0.551 336 R N -0.075 120.404 120.500 -0.035 0.000 2.139 336 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 336 R C 0.051 176.318 176.300 -0.054 0.000 1.145 336 R CA 1.935 57.986 56.100 -0.081 0.000 0.976 336 R CB -0.451 29.686 30.300 -0.272 0.000 0.866 336 R HN 0.164 nan 8.270 nan 0.000 0.449 337 D N 0.483 120.846 120.400 -0.060 0.000 2.501 337 D HA 0.247 4.887 4.640 -0.000 0.000 0.226 337 D C 0.337 176.642 176.300 0.008 0.000 1.198 337 D CA 0.788 54.768 54.000 -0.034 0.000 0.830 337 D CB 1.157 41.920 40.800 -0.060 0.000 1.014 337 D HN 0.503 nan 8.370 nan 0.000 0.496 338 G N 0.000 108.837 108.800 0.061 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.157 45.100 0.095 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925