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 1yj9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 0.000 176.258 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 Q N 0.855 120.612 119.800 -0.073 0.000 2.413 2 Q HA 0.903 5.243 4.340 -0.000 0.000 0.276 2 Q C -1.462 174.478 176.000 -0.100 0.000 1.099 2 Q CA -0.789 54.963 55.803 -0.085 0.000 0.814 2 Q CB 2.013 30.714 28.738 -0.061 0.000 1.379 2 Q HN 0.713 nan 8.270 nan 0.000 0.436 3 A N 0.785 123.536 122.820 -0.115 0.000 2.355 3 A HA 0.728 5.048 4.320 -0.000 0.000 0.317 3 A C -0.732 176.818 177.584 -0.056 0.000 1.094 3 A CA -0.794 51.178 52.037 -0.110 0.000 0.764 3 A CB 1.337 20.220 19.000 -0.195 0.000 1.230 3 A HN 0.660 nan 8.150 nan 0.000 0.448 4 T N 3.597 118.152 114.554 0.002 0.000 2.723 4 T HA 0.361 4.711 4.350 -0.000 0.000 0.297 4 T C 0.528 175.290 174.700 0.103 0.000 0.925 4 T CA 0.311 62.420 62.100 0.014 0.000 1.030 4 T CB -0.471 68.410 68.868 0.021 0.000 0.905 4 T HN 0.432 nan 8.240 nan 0.000 0.502 5 I N 3.020 123.594 120.570 0.007 0.000 2.882 5 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 5 I C -0.440 175.695 176.117 0.030 0.000 1.139 5 I CA -0.232 61.114 61.300 0.077 0.000 1.379 5 I CB 0.444 38.449 38.000 0.009 0.000 1.410 5 I HN 0.522 nan 8.210 nan 0.000 0.594 6 Y N 1.726 122.016 120.300 -0.017 0.000 2.492 6 Y HA 0.233 4.783 4.550 -0.000 0.000 0.346 6 Y C -0.208 175.700 175.900 0.014 0.000 0.997 6 Y CA -1.387 56.710 58.100 -0.005 0.000 1.025 6 Y CB 1.342 39.795 38.460 -0.012 0.000 1.263 6 Y HN 0.518 nan 8.280 nan 0.000 0.454 7 D N 2.092 122.575 120.400 0.138 0.000 2.283 7 D HA 0.129 4.769 4.640 -0.000 0.000 0.248 7 D C 0.453 176.834 176.300 0.136 0.000 1.072 7 D CA -0.457 53.606 54.000 0.105 0.000 0.929 7 D CB 1.619 42.451 40.800 0.053 0.000 1.182 7 D HN 0.657 nan 8.370 nan 0.000 0.433 8 L N 0.529 121.825 121.223 0.123 0.000 2.955 8 L HA -0.106 4.234 4.340 -0.000 0.000 0.260 8 L C 0.700 177.632 176.870 0.104 0.000 1.146 8 L CA 0.652 55.570 54.840 0.130 0.000 0.905 8 L CB -0.540 41.591 42.059 0.119 0.000 1.136 8 L HN 0.350 nan 8.230 nan 0.000 0.438 9 D N -0.659 119.801 120.400 0.101 0.000 2.489 9 D HA 0.136 4.776 4.640 -0.000 0.000 0.231 9 D C 1.508 177.866 176.300 0.098 0.000 1.114 9 D CA 1.013 55.062 54.000 0.081 0.000 0.842 9 D CB 1.302 42.137 40.800 0.058 0.000 1.133 9 D HN 0.277 nan 8.370 nan 0.000 0.506 10 G N 1.454 110.343 108.800 0.148 0.000 2.143 10 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.175 10 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.175 10 G C 0.055 175.094 174.900 0.231 0.000 1.004 10 G CA -0.465 44.753 45.100 0.196 0.000 0.671 10 G HN 0.129 nan 8.290 nan 0.000 0.512 11 N N 0.451 119.238 118.700 0.145 0.000 2.471 11 N HA 0.666 5.406 4.740 -0.000 0.000 0.288 11 N C 0.718 176.107 175.510 -0.201 0.000 1.220 11 N CA 0.216 53.272 53.050 0.009 0.000 0.893 11 N CB 1.097 39.580 38.487 -0.008 0.000 1.256 11 N HN 0.443 nan 8.380 nan 0.000 0.534 12 T N -2.431 111.919 114.554 -0.340 0.000 2.698 12 T HA 0.162 4.512 4.350 -0.000 0.000 0.295 12 T C -0.009 174.521 174.700 -0.284 0.000 1.007 12 T CA -0.035 61.746 62.100 -0.531 0.000 0.980 12 T CB 0.663 69.309 68.868 -0.369 0.000 1.036 12 T HN 0.530 nan 8.240 nan 0.000 0.526 13 D N -0.540 119.714 120.400 -0.243 0.000 4.049 13 D HA 0.284 4.924 4.640 -0.000 0.000 0.241 13 D C 0.512 176.756 176.300 -0.094 0.000 1.472 13 D CA 0.647 54.574 54.000 -0.122 0.000 0.879 13 D CB -0.156 40.600 40.800 -0.074 0.000 1.386 13 D HN 1.272 nan 8.370 nan 0.000 0.813 14 G N 1.808 110.548 108.800 -0.100 0.000 2.484 14 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.225 14 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.225 14 G C -0.755 174.097 174.900 -0.079 0.000 1.250 14 G CA 0.303 45.359 45.100 -0.073 0.000 0.926 14 G HN 0.751 nan 8.290 nan 0.000 0.581 15 E N -2.698 117.467 120.200 -0.059 0.000 2.972 15 E HA 0.457 4.807 4.350 -0.000 0.000 0.311 15 E C -1.036 175.532 176.600 -0.054 0.000 1.132 15 E CA -0.727 55.639 56.400 -0.057 0.000 0.912 15 E CB 0.339 30.002 29.700 -0.062 0.000 1.174 15 E HN 1.191 nan 8.360 nan 0.000 0.462 16 V N 1.213 121.089 119.914 -0.062 0.000 3.267 16 V HA 0.459 4.579 4.120 -0.000 0.000 0.317 16 V C -0.295 175.744 176.094 -0.091 0.000 1.131 16 V CA -0.790 61.469 62.300 -0.067 0.000 1.031 16 V CB 1.614 33.397 31.823 -0.066 0.000 1.159 16 V HN 0.761 nan 8.190 nan 0.000 0.454 17 D N 1.304 121.650 120.400 -0.090 0.000 2.256 17 D HA 0.307 4.947 4.640 -0.000 0.000 0.250 17 D C -0.343 175.858 176.300 -0.165 0.000 1.093 17 D CA -0.397 53.539 54.000 -0.106 0.000 0.882 17 D CB 1.788 42.544 40.800 -0.073 0.000 1.185 17 D HN 0.264 nan 8.370 nan 0.000 0.437 18 L N 4.741 125.838 121.223 -0.210 0.000 2.515 18 L HA 0.156 4.496 4.340 -0.000 0.000 0.281 18 L C -2.016 174.717 176.870 -0.228 0.000 1.131 18 L CA -1.145 53.480 54.840 -0.359 0.000 0.905 18 L CB -0.242 41.611 42.059 -0.343 0.000 1.246 18 L HN 0.138 nan 8.230 nan 0.000 0.463 19 P HA -0.074 nan 4.420 nan 0.000 0.269 19 P C 0.106 177.454 177.300 0.080 0.000 1.200 19 P CA -0.024 63.062 63.100 -0.023 0.000 0.779 19 P CB 0.719 32.435 31.700 0.026 0.000 0.841 20 D N 0.831 121.268 120.400 0.063 0.000 2.154 20 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 20 D C 1.890 178.248 176.300 0.098 0.000 1.003 20 D CA 2.102 56.141 54.000 0.064 0.000 0.849 20 D CB -1.118 39.704 40.800 0.037 0.000 0.942 20 D HN 0.337 nan 8.370 nan 0.000 0.446 21 V N -0.712 119.265 119.914 0.106 0.000 2.277 21 V HA -0.332 3.788 4.120 -0.000 0.000 0.255 21 V C 2.055 178.156 176.094 0.011 0.000 1.074 21 V CA 1.768 64.092 62.300 0.040 0.000 1.058 21 V CB -1.474 30.348 31.823 -0.002 0.000 0.656 21 V HN 0.029 nan 8.190 nan 0.000 0.449 22 F N 1.424 121.335 119.950 -0.065 0.000 2.724 22 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 22 F C 2.095 177.866 175.800 -0.048 0.000 1.200 22 F CA 1.355 59.312 58.000 -0.071 0.000 1.468 22 F CB -0.770 38.161 39.000 -0.116 0.000 1.116 22 F HN 0.355 nan 8.300 nan 0.000 0.599 23 E N -1.408 118.851 120.200 0.098 0.000 2.548 23 E HA 0.087 4.437 4.350 -0.000 0.000 0.206 23 E C 0.328 176.938 176.600 0.018 0.000 1.005 23 E CA -0.054 56.378 56.400 0.053 0.000 0.951 23 E CB 0.402 30.130 29.700 0.046 0.000 1.035 23 E HN 0.034 nan 8.360 nan 0.000 0.470 24 T N 3.899 118.450 114.554 -0.005 0.000 2.884 24 T HA 0.126 4.476 4.350 -0.000 0.000 0.298 24 T C -2.265 172.425 174.700 -0.017 0.000 0.998 24 T CA -1.205 60.885 62.100 -0.018 0.000 1.124 24 T CB 0.762 69.605 68.868 -0.041 0.000 0.931 24 T HN 0.029 nan 8.240 nan 0.000 0.531 25 P HA 0.100 nan 4.420 nan 0.000 0.267 25 P C -0.175 177.118 177.300 -0.011 0.000 1.209 25 P CA -0.282 62.814 63.100 -0.007 0.000 0.763 25 P CB 0.319 32.017 31.700 -0.003 0.000 0.816 26 V N 5.262 125.170 119.914 -0.009 0.000 2.644 26 V HA -0.079 4.041 4.120 -0.000 0.000 0.305 26 V C 1.346 177.436 176.094 -0.007 0.000 1.053 26 V CA 0.929 63.223 62.300 -0.010 0.000 1.186 26 V CB -0.581 31.241 31.823 -0.001 0.000 0.895 26 V HN 0.550 nan 8.190 nan 0.000 0.490 27 R N 2.853 123.347 120.500 -0.009 0.000 2.629 27 R HA 0.244 4.584 4.340 -0.000 0.000 0.277 27 R C 1.365 177.662 176.300 -0.005 0.000 1.637 27 R CA 0.468 56.564 56.100 -0.007 0.000 1.663 27 R CB 0.481 30.776 30.300 -0.009 0.000 1.228 27 R HN 0.892 nan 8.270 nan 0.000 0.632 28 S N 0.048 115.748 115.700 -0.001 0.000 2.392 28 S HA -0.299 4.171 4.470 -0.000 0.000 0.232 28 S C 1.490 176.090 174.600 0.000 0.000 1.041 28 S CA 1.768 59.969 58.200 0.001 0.000 1.026 28 S CB -0.278 62.925 63.200 0.004 0.000 0.845 28 S HN 0.677 nan 8.310 nan 0.000 0.465 29 D N 2.328 122.728 120.400 -0.000 0.000 2.084 29 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 29 D C 2.144 178.443 176.300 -0.001 0.000 0.990 29 D CA 1.155 55.155 54.000 -0.000 0.000 0.826 29 D CB -0.780 40.020 40.800 -0.000 0.000 0.971 29 D HN 0.473 nan 8.370 nan 0.000 0.453 30 L N 0.258 121.479 121.223 -0.003 0.000 2.127 30 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 30 L C 2.840 179.707 176.870 -0.005 0.000 1.089 30 L CA 0.740 55.578 54.840 -0.004 0.000 0.757 30 L CB -0.282 41.773 42.059 -0.006 0.000 0.899 30 L HN 0.044 nan 8.230 nan 0.000 0.434 31 I N -0.637 119.930 120.570 -0.005 0.000 2.163 31 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 31 I C 2.677 178.793 176.117 -0.001 0.000 1.081 31 I CA 1.370 62.667 61.300 -0.005 0.000 1.353 31 I CB -1.007 36.989 38.000 -0.005 0.000 1.054 31 I HN 0.258 nan 8.210 nan 0.000 0.407 32 G N 1.173 109.973 108.800 0.000 0.000 2.469 32 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 32 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 32 G C 1.684 176.585 174.900 0.002 0.000 1.150 32 G CA 1.303 46.404 45.100 0.002 0.000 0.763 32 G HN 0.340 nan 8.290 nan 0.000 0.561 33 K N 0.613 121.014 120.400 0.001 0.000 2.009 33 K HA -0.011 4.309 4.320 -0.000 0.000 0.210 33 K C 2.768 179.369 176.600 0.001 0.000 1.049 33 K CA 1.587 57.874 56.287 0.001 0.000 0.929 33 K CB -0.424 32.076 32.500 0.000 0.000 0.714 33 K HN 0.208 nan 8.250 nan 0.000 0.440 34 A N 0.389 123.209 122.820 0.000 0.000 1.972 34 A HA -0.080 4.239 4.320 -0.000 0.000 0.219 34 A C 2.185 179.771 177.584 0.002 0.000 1.169 34 A CA 1.556 53.593 52.037 0.000 0.000 0.635 34 A CB -0.395 18.604 19.000 -0.002 0.000 0.810 34 A HN 0.211 nan 8.150 nan 0.000 0.446 35 V N -0.592 119.324 119.914 0.002 0.000 2.488 35 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 35 V C 2.546 178.643 176.094 0.006 0.000 1.046 35 V CA 1.832 64.135 62.300 0.004 0.000 1.053 35 V CB -0.689 31.136 31.823 0.005 0.000 0.679 35 V HN 0.514 nan 8.190 nan 0.000 0.458 36 R N 0.057 120.560 120.500 0.005 0.000 2.091 36 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 36 R C 2.423 178.728 176.300 0.008 0.000 1.136 36 R CA 1.589 57.693 56.100 0.006 0.000 0.959 36 R CB -0.528 29.776 30.300 0.006 0.000 0.856 36 R HN 0.538 nan 8.270 nan 0.000 0.437 37 A N 0.930 123.754 122.820 0.006 0.000 1.877 37 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 37 A C 2.353 179.942 177.584 0.008 0.000 1.186 37 A CA 1.781 53.822 52.037 0.007 0.000 0.620 37 A CB -0.819 18.184 19.000 0.005 0.000 0.822 37 A HN 0.434 nan 8.150 nan 0.000 0.443 38 A N -0.814 122.011 122.820 0.007 0.000 1.917 38 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 38 A C 2.143 179.733 177.584 0.010 0.000 1.182 38 A CA 1.920 53.962 52.037 0.008 0.000 0.633 38 A CB -0.616 18.389 19.000 0.007 0.000 0.819 38 A HN 0.681 nan 8.150 nan 0.000 0.448 39 Q N -1.109 118.697 119.800 0.010 0.000 2.123 39 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 39 Q C 2.422 178.430 176.000 0.014 0.000 0.966 39 Q CA 1.102 56.912 55.803 0.011 0.000 0.845 39 Q CB -0.289 28.455 28.738 0.010 0.000 0.907 39 Q HN 0.692 nan 8.270 nan 0.000 0.439 40 A N 1.459 124.288 122.820 0.015 0.000 1.897 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 40 A C 1.719 179.315 177.584 0.021 0.000 1.181 40 A CA 1.145 53.194 52.037 0.019 0.000 0.620 40 A CB -0.427 18.584 19.000 0.018 0.000 0.821 40 A HN 0.287 nan 8.150 nan 0.000 0.443 41 N N 0.312 119.022 118.700 0.017 0.000 2.348 41 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 41 N C 1.514 177.035 175.510 0.018 0.000 1.019 41 N CA 1.610 54.670 53.050 0.016 0.000 0.880 41 N CB -0.304 38.190 38.487 0.013 0.000 0.965 41 N HN 0.800 nan 8.380 nan 0.000 0.437 42 R N -0.143 120.368 120.500 0.018 0.000 2.334 42 R HA 0.254 4.593 4.340 -0.000 0.000 0.216 42 R C 0.087 176.399 176.300 0.021 0.000 0.905 42 R CA -0.283 55.827 56.100 0.017 0.000 1.064 42 R CB 0.194 30.503 30.300 0.014 0.000 1.046 42 R HN -0.249 nan 8.270 nan 0.000 0.508 43 K N 2.132 122.548 120.400 0.027 0.000 2.326 43 K HA 0.103 4.423 4.320 -0.000 0.000 0.275 43 K C -0.386 176.244 176.600 0.050 0.000 1.018 43 K CA 0.111 56.419 56.287 0.035 0.000 0.962 43 K CB 0.881 33.410 32.500 0.047 0.000 0.953 43 K HN 0.213 nan 8.250 nan 0.000 0.475 44 Q N 1.532 121.365 119.800 0.055 0.000 2.235 44 Q HA 0.172 4.512 4.340 -0.000 0.000 0.250 44 Q C -0.682 175.411 176.000 0.154 0.000 0.909 44 Q CA -0.804 55.045 55.803 0.075 0.000 0.910 44 Q CB 1.178 29.946 28.738 0.050 0.000 1.223 44 Q HN 0.473 nan 8.270 nan 0.000 0.432 45 D N 1.364 121.844 120.400 0.134 0.000 2.399 45 D HA 0.191 4.831 4.640 -0.000 0.000 0.241 45 D C -0.647 175.798 176.300 0.242 0.000 1.133 45 D CA 0.613 54.703 54.000 0.150 0.000 0.890 45 D CB 0.435 41.271 40.800 0.059 0.000 1.201 45 D HN 0.395 nan 8.370 nan 0.000 0.432 46 Y N -1.268 119.035 120.300 0.005 0.000 2.967 46 Y HA 0.734 5.284 4.550 -0.000 0.000 0.311 46 Y C -0.245 175.658 175.900 0.005 0.000 1.555 46 Y CA -1.113 56.990 58.100 0.005 0.000 1.084 46 Y CB 1.099 39.562 38.460 0.005 0.000 1.508 46 Y HN 0.552 nan 8.280 nan 0.000 0.457 47 G N 0.443 109.271 108.800 0.046 0.000 2.318 47 G HA2 0.427 4.387 3.960 -0.000 0.000 0.302 47 G HA3 0.427 4.387 3.960 -0.000 0.000 0.302 47 G C -1.184 173.736 174.900 0.035 0.000 1.633 47 G CA -0.587 44.463 45.100 -0.084 0.000 0.965 47 G HN 1.273 nan 8.290 nan 0.000 0.698 48 S N 0.580 116.292 115.700 0.020 0.000 2.596 48 S HA 0.481 4.951 4.470 -0.000 0.000 0.260 48 S C 0.293 174.902 174.600 0.015 0.000 1.336 48 S CA -0.068 58.151 58.200 0.032 0.000 0.993 48 S CB 1.420 64.634 63.200 0.023 0.000 0.923 48 S HN 0.851 nan 8.310 nan 0.000 0.567 49 D N 0.402 120.818 120.400 0.028 0.000 2.455 49 D HA 0.009 4.649 4.640 -0.000 0.000 0.241 49 D C 1.162 177.465 176.300 0.005 0.000 1.138 49 D CA 0.035 54.056 54.000 0.036 0.000 0.877 49 D CB 0.651 41.486 40.800 0.059 0.000 1.187 49 D HN 0.582 nan 8.370 nan 0.000 0.451 50 E N 2.849 123.042 120.200 -0.012 0.000 2.097 50 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 50 E C 0.862 177.291 176.600 -0.286 0.000 1.000 50 E CA 1.332 57.640 56.400 -0.154 0.000 0.804 50 E CB -0.110 29.480 29.700 -0.183 0.000 0.740 50 E HN 0.645 nan 8.360 nan 0.000 0.454 51 Y N -0.306 119.992 120.300 -0.004 0.000 2.571 51 Y HA 0.342 4.892 4.550 -0.000 0.000 0.275 51 Y C 0.502 176.399 175.900 -0.004 0.000 1.179 51 Y CA -0.354 57.743 58.100 -0.005 0.000 1.242 51 Y CB 0.460 38.917 38.460 -0.004 0.000 1.126 51 Y HN -0.140 nan 8.280 nan 0.000 0.524 52 A N 0.395 123.270 122.820 0.092 0.000 2.522 52 A HA 0.416 4.736 4.320 -0.000 0.000 0.256 52 A C 1.583 179.194 177.584 0.045 0.000 1.086 52 A CA 1.000 53.075 52.037 0.063 0.000 0.763 52 A CB -0.745 18.277 19.000 0.036 0.000 1.024 52 A HN 0.897 nan 8.150 nan 0.000 0.502 53 G N 1.366 110.195 108.800 0.048 0.000 2.268 53 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.240 53 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.240 53 G C 0.756 175.682 174.900 0.044 0.000 1.010 53 G CA 0.513 45.634 45.100 0.034 0.000 0.618 53 G HN 0.829 nan 8.290 nan 0.000 0.516 54 L N 0.322 121.592 121.223 0.079 0.000 2.558 54 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 54 L C 1.690 178.621 176.870 0.103 0.000 1.128 54 L CA -0.009 54.893 54.840 0.103 0.000 0.868 54 L CB 0.037 42.197 42.059 0.169 0.000 1.006 54 L HN 0.110 nan 8.230 nan 0.000 0.454 55 R N 0.786 121.335 120.500 0.082 0.000 3.688 55 R HA 0.173 4.513 4.340 -0.000 0.000 0.194 55 R C -0.173 176.135 176.300 0.014 0.000 1.677 55 R CA 0.127 56.247 56.100 0.033 0.000 1.351 55 R CB -0.143 30.168 30.300 0.018 0.000 1.338 55 R HN -0.034 nan 8.270 nan 0.000 0.731 56 T N 0.047 114.608 114.554 0.011 0.000 2.831 56 T HA 0.252 4.602 4.350 -0.000 0.000 0.333 56 T C -2.392 172.304 174.700 -0.006 0.000 1.684 56 T CA -1.041 61.060 62.100 0.001 0.000 1.049 56 T CB 1.674 70.545 68.868 0.006 0.000 1.518 56 T HN 0.229 nan 8.240 nan 0.000 0.491 57 P HA 0.406 nan 4.420 nan 0.000 0.275 57 P C 0.393 177.668 177.300 -0.042 0.000 1.310 57 P CA -0.072 63.012 63.100 -0.028 0.000 0.904 57 P CB -0.159 31.521 31.700 -0.033 0.000 1.381 58 A N 1.121 123.920 122.820 -0.036 0.000 2.630 58 A HA -0.063 4.257 4.320 -0.000 0.000 0.231 58 A C 0.309 177.850 177.584 -0.073 0.000 1.023 58 A CA 0.922 52.929 52.037 -0.050 0.000 0.773 58 A CB -0.239 18.750 19.000 -0.020 0.000 0.923 58 A HN 0.292 nan 8.150 nan 0.000 0.497 59 E N 0.619 120.741 120.200 -0.129 0.000 2.356 59 E HA 0.372 4.722 4.350 -0.000 0.000 0.275 59 E C -1.038 175.439 176.600 -0.206 0.000 0.904 59 E CA -0.637 55.670 56.400 -0.154 0.000 0.757 59 E CB 2.116 31.704 29.700 -0.188 0.000 1.232 59 E HN 0.618 nan 8.360 nan 0.000 0.442 60 S N 1.139 116.768 115.700 -0.119 0.000 2.545 60 S HA 0.207 4.677 4.470 -0.000 0.000 0.275 60 S C 0.498 175.051 174.600 -0.079 0.000 1.299 60 S CA -0.365 57.816 58.200 -0.032 0.000 1.048 60 S CB 0.133 63.347 63.200 0.024 0.000 0.938 60 S HN 0.421 nan 8.310 nan 0.000 0.496 61 F N 3.886 123.815 119.950 -0.034 0.000 2.502 61 F HA 0.234 4.761 4.527 -0.000 0.000 0.298 61 F C 1.906 177.646 175.800 -0.100 0.000 1.111 61 F CA 0.816 58.788 58.000 -0.046 0.000 1.445 61 F CB -0.809 38.179 39.000 -0.020 0.000 1.081 61 F HN 0.951 nan 8.300 nan 0.000 0.558 62 G N -0.227 108.567 108.800 -0.010 0.000 2.632 62 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 62 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 62 G C -0.089 174.690 174.900 -0.202 0.000 1.341 62 G CA -0.561 44.343 45.100 -0.327 0.000 0.880 62 G HN 0.203 nan 8.290 nan 0.000 0.566 63 S N -0.068 115.528 115.700 -0.173 0.000 2.600 63 S HA 0.553 5.023 4.470 -0.000 0.000 0.265 63 S C 1.482 176.119 174.600 0.062 0.000 1.325 63 S CA 1.532 59.795 58.200 0.104 0.000 1.002 63 S CB 1.057 64.344 63.200 0.144 0.000 0.921 63 S HN 2.597 nan 8.310 nan 0.000 0.554 64 G N 1.086 109.926 108.800 0.067 0.000 2.316 64 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.203 64 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.203 64 G C 0.432 175.337 174.900 0.008 0.000 0.999 64 G CA 0.042 45.161 45.100 0.033 0.000 0.649 64 G HN 0.723 nan 8.290 nan 0.000 0.489 65 R N 0.530 121.028 120.500 -0.003 0.000 2.596 65 R HA 0.526 4.866 4.340 -0.000 0.000 0.369 65 R C 1.260 177.539 176.300 -0.035 0.000 1.042 65 R CA 0.566 56.639 56.100 -0.045 0.000 1.120 65 R CB 0.280 30.506 30.300 -0.123 0.000 1.353 65 R HN 1.515 nan 8.270 nan 0.000 0.564 66 G N 1.443 110.242 108.800 -0.001 0.000 2.295 66 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 66 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 66 G C -0.568 174.329 174.900 -0.004 0.000 1.055 66 G CA 0.265 45.364 45.100 -0.001 0.000 0.922 66 G HN 0.518 nan 8.290 nan 0.000 0.503 67 Q N -1.022 118.790 119.800 0.020 0.000 2.359 67 Q HA 0.686 5.026 4.340 -0.000 0.000 0.274 67 Q C 0.266 176.314 176.000 0.079 0.000 1.074 67 Q CA -0.481 55.338 55.803 0.026 0.000 0.810 67 Q CB 2.167 30.904 28.738 -0.002 0.000 1.342 67 Q HN 0.918 nan 8.270 nan 0.000 0.427 68 A N 1.199 124.047 122.820 0.047 0.000 2.520 68 A HA 0.034 4.354 4.320 -0.000 0.000 0.235 68 A C -0.601 177.080 177.584 0.163 0.000 1.065 68 A CA 0.175 52.230 52.037 0.031 0.000 0.764 68 A CB -0.156 18.849 19.000 0.009 0.000 1.002 68 A HN 0.754 nan 8.150 nan 0.000 0.502 69 H N 0.785 119.880 119.070 0.042 0.000 3.224 69 H HA 0.345 4.901 4.556 -0.000 0.000 0.265 69 H C -0.755 174.603 175.328 0.050 0.000 1.461 69 H CA -0.467 55.614 56.048 0.056 0.000 1.509 69 H CB -0.163 29.624 29.762 0.041 0.000 1.686 69 H HN 0.295 nan 8.280 nan 0.000 0.514 70 V N 4.822 124.843 119.914 0.179 0.000 2.588 70 V HA 0.204 4.324 4.120 -0.000 0.000 0.304 70 V C -2.183 173.976 176.094 0.108 0.000 1.042 70 V CA -2.352 60.016 62.300 0.114 0.000 0.877 70 V CB 2.037 33.914 31.823 0.090 0.000 0.996 70 V HN 0.514 nan 8.190 nan 0.000 0.425 71 P HA 0.252 nan 4.420 nan 0.000 0.267 71 P C -0.682 176.645 177.300 0.045 0.000 1.205 71 P CA 0.174 63.291 63.100 0.029 0.000 0.765 71 P CB 0.415 32.119 31.700 0.007 0.000 0.828 72 K N 2.306 122.728 120.400 0.037 0.000 2.443 72 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 72 K C -1.284 175.325 176.600 0.014 0.000 0.972 72 K CA -0.956 55.378 56.287 0.079 0.000 0.833 72 K CB 2.082 34.727 32.500 0.241 0.000 1.317 72 K HN 0.197 nan 8.250 nan 0.000 0.441 73 L N 1.324 122.572 121.223 0.042 0.000 2.482 73 L HA 0.288 4.628 4.340 -0.000 0.000 0.263 73 L C -1.070 175.830 176.870 0.050 0.000 0.957 73 L CA 0.043 54.894 54.840 0.018 0.000 0.836 73 L CB 1.907 43.964 42.059 -0.003 0.000 1.324 73 L HN 0.675 nan 8.230 nan 0.000 0.406 74 D N 3.831 124.264 120.400 0.054 0.000 2.792 74 D HA -0.215 4.425 4.640 -0.000 0.000 0.231 74 D C 1.107 177.452 176.300 0.074 0.000 1.160 74 D CA 1.755 55.789 54.000 0.058 0.000 0.697 74 D CB -0.817 40.004 40.800 0.035 0.000 1.070 74 D HN 1.215 nan 8.370 nan 0.000 0.426 75 G N -0.612 108.260 108.800 0.119 0.000 2.179 75 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 75 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 75 G C 0.301 175.252 174.900 0.085 0.000 0.977 75 G CA 0.576 45.743 45.100 0.111 0.000 0.641 75 G HN 0.534 nan 8.290 nan 0.000 0.533 76 R N 0.388 120.932 120.500 0.074 0.000 2.532 76 R HA 0.736 5.076 4.340 -0.000 0.000 0.295 76 R C 0.409 176.746 176.300 0.062 0.000 0.968 76 R CA -0.139 55.994 56.100 0.055 0.000 0.916 76 R CB 1.573 31.896 30.300 0.038 0.000 1.124 76 R HN 0.474 nan 8.270 nan 0.000 0.463 77 A N 2.833 125.686 122.820 0.056 0.000 2.386 77 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 77 A C 0.027 177.634 177.584 0.038 0.000 1.082 77 A CA 0.009 52.079 52.037 0.055 0.000 0.789 77 A CB 0.457 19.487 19.000 0.050 0.000 1.025 77 A HN 0.795 nan 8.150 nan 0.000 0.490 78 R N -0.972 119.548 120.500 0.032 0.000 2.781 78 R HA 0.588 4.928 4.340 -0.000 0.000 0.268 78 R C 0.897 177.207 176.300 0.017 0.000 1.047 78 R CA -0.194 55.920 56.100 0.022 0.000 0.925 78 R CB 0.991 31.302 30.300 0.019 0.000 1.246 78 R HN 0.974 nan 8.270 nan 0.000 0.456 79 R N -0.530 119.978 120.500 0.014 0.000 1.206 79 R HA -0.232 4.108 4.340 -0.000 0.000 0.020 79 R C -0.063 176.239 176.300 0.002 0.000 0.960 79 R CA 2.087 58.193 56.100 0.011 0.000 1.963 79 R CB -1.988 28.319 30.300 0.010 0.000 0.163 79 R HN 0.449 nan 8.270 nan 0.000 0.724 80 V N -0.055 119.861 119.914 0.003 0.000 2.843 80 V HA 0.018 4.138 4.120 -0.000 0.000 0.305 80 V C -1.483 174.605 176.094 -0.009 0.000 1.120 80 V CA 0.107 62.404 62.300 -0.004 0.000 1.254 80 V CB 0.457 32.284 31.823 0.006 0.000 0.901 80 V HN 0.368 nan 8.190 nan 0.000 0.503 81 P HA -0.181 nan 4.420 nan 0.000 0.216 81 P C 1.513 178.805 177.300 -0.013 0.000 1.150 81 P CA 1.766 64.849 63.100 -0.028 0.000 0.843 81 P CB -0.060 31.608 31.700 -0.052 0.000 0.787 82 Q N -0.762 119.034 119.800 -0.006 0.000 2.415 82 Q HA 0.147 4.487 4.340 -0.000 0.000 0.206 82 Q C 0.101 176.104 176.000 0.006 0.000 0.946 82 Q CA 0.179 55.983 55.803 0.001 0.000 0.951 82 Q CB -0.244 28.496 28.738 0.003 0.000 1.026 82 Q HN 0.031 nan 8.270 nan 0.000 0.510 83 A N 0.782 123.606 122.820 0.007 0.000 2.304 83 A HA 0.521 4.841 4.320 -0.000 0.000 0.323 83 A C -0.289 177.301 177.584 0.011 0.000 1.195 83 A CA -0.676 51.368 52.037 0.012 0.000 0.826 83 A CB 1.428 20.439 19.000 0.018 0.000 1.184 83 A HN 0.118 nan 8.150 nan 0.000 0.496 84 V N 4.636 124.557 119.914 0.012 0.000 2.475 84 V HA 0.088 4.208 4.120 -0.000 0.000 0.292 84 V C 0.551 176.653 176.094 0.013 0.000 1.003 84 V CA 0.894 63.201 62.300 0.012 0.000 1.120 84 V CB -0.319 31.511 31.823 0.012 0.000 0.937 84 V HN 1.039 nan 8.190 nan 0.000 0.476 85 K N 1.627 122.034 120.400 0.012 0.000 3.477 85 K HA -0.113 4.207 4.320 -0.000 0.000 0.270 85 K C 0.680 177.287 176.600 0.013 0.000 1.295 85 K CA 1.035 57.331 56.287 0.014 0.000 0.941 85 K CB -1.776 30.734 32.500 0.015 0.000 1.419 85 K HN 0.929 nan 8.250 nan 0.000 0.509 86 G N 1.723 110.529 108.800 0.010 0.000 2.572 86 G HA2 0.355 4.315 3.960 -0.000 0.000 0.261 86 G HA3 0.355 4.315 3.960 -0.000 0.000 0.261 86 G C 0.385 175.285 174.900 0.000 0.000 1.197 86 G CA -0.034 45.069 45.100 0.006 0.000 0.870 86 G HN 0.345 nan 8.290 nan 0.000 0.548 87 R N -1.183 119.313 120.500 -0.006 0.000 2.905 87 R HA 0.274 4.614 4.340 -0.000 0.000 0.273 87 R C 0.025 176.308 176.300 -0.029 0.000 1.033 87 R CA 0.103 56.193 56.100 -0.017 0.000 1.182 87 R CB 0.216 30.498 30.300 -0.030 0.000 1.097 87 R HN 0.316 nan 8.270 nan 0.000 0.504 88 S N 0.447 116.126 115.700 -0.036 0.000 2.423 88 S HA 0.355 4.825 4.470 -0.000 0.000 0.317 88 S C 1.147 175.697 174.600 -0.084 0.000 1.065 88 S CA -0.072 58.104 58.200 -0.040 0.000 1.111 88 S CB 1.019 64.209 63.200 -0.016 0.000 0.968 88 S HN 0.740 nan 8.310 nan 0.000 0.474 89 A N 4.575 127.319 122.820 -0.128 0.000 1.873 89 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 89 A C 0.866 178.187 177.584 -0.439 0.000 1.269 89 A CA 1.646 53.505 52.037 -0.298 0.000 0.671 89 A CB -0.712 18.098 19.000 -0.316 0.000 0.842 89 A HN 0.921 nan 8.150 nan 0.000 0.460 90 H N -0.541 118.518 119.070 -0.018 0.000 2.423 90 H HA 0.381 4.937 4.556 -0.000 0.000 0.237 90 H C -2.453 172.860 175.328 -0.025 0.000 1.391 90 H CA -1.685 54.349 56.048 -0.024 0.000 1.453 90 H CB 0.134 29.884 29.762 -0.020 0.000 1.484 90 H HN 0.518 nan 8.280 nan 0.000 0.505 91 P HA 0.345 nan 4.420 nan 0.000 0.284 91 P C -2.729 174.559 177.300 -0.020 0.000 1.292 91 P CA -1.739 61.370 63.100 0.015 0.000 0.800 91 P CB 0.810 32.505 31.700 -0.007 0.000 1.188 92 P HA 0.274 nan 4.420 nan 0.000 0.269 92 P C -0.628 176.539 177.300 -0.221 0.000 1.215 92 P CA 0.197 63.178 63.100 -0.197 0.000 0.780 92 P CB 0.361 31.917 31.700 -0.240 0.000 0.898 93 K N 0.476 120.702 120.400 -0.290 0.000 2.464 93 K HA 0.317 4.637 4.320 -0.000 0.000 0.253 93 K C 0.701 177.174 176.600 -0.210 0.000 0.933 93 K CA -0.566 55.603 56.287 -0.197 0.000 0.801 93 K CB 1.529 33.957 32.500 -0.120 0.000 1.271 93 K HN 0.169 nan 8.250 nan 0.000 0.430 94 T N 1.286 115.761 114.554 -0.132 0.000 2.821 94 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 94 T C 0.764 175.427 174.700 -0.062 0.000 1.046 94 T CA 1.497 63.547 62.100 -0.083 0.000 1.139 94 T CB -0.017 68.829 68.868 -0.037 0.000 0.871 94 T HN 0.540 nan 8.240 nan 0.000 0.454 95 E N 1.175 121.339 120.200 -0.060 0.000 2.516 95 E HA 0.048 4.398 4.350 -0.000 0.000 0.199 95 E C 0.718 177.290 176.600 -0.047 0.000 1.069 95 E CA 0.331 56.705 56.400 -0.044 0.000 0.876 95 E CB -0.082 29.595 29.700 -0.040 0.000 0.843 95 E HN 0.411 nan 8.360 nan 0.000 0.530 96 K N 1.714 122.074 120.400 -0.067 0.000 2.249 96 K HA 0.024 4.344 4.320 -0.000 0.000 0.280 96 K C -0.600 175.976 176.600 -0.039 0.000 1.033 96 K CA -0.503 55.747 56.287 -0.061 0.000 0.946 96 K CB 0.712 33.156 32.500 -0.092 0.000 1.005 96 K HN -0.205 nan 8.250 nan 0.000 0.469 97 D N 3.952 124.337 120.400 -0.025 0.000 2.365 97 D HA 0.104 4.744 4.640 -0.000 0.000 0.237 97 D C -0.193 176.105 176.300 -0.004 0.000 1.190 97 D CA -0.116 53.878 54.000 -0.011 0.000 0.867 97 D CB 0.657 41.452 40.800 -0.008 0.000 1.050 97 D HN 0.540 nan 8.370 nan 0.000 0.491 98 R N 1.621 122.126 120.500 0.008 0.000 2.426 98 R HA 0.126 4.466 4.340 -0.000 0.000 0.263 98 R C 0.778 177.092 176.300 0.023 0.000 0.961 98 R CA -0.342 55.771 56.100 0.022 0.000 1.086 98 R CB 0.307 30.636 30.300 0.047 0.000 1.186 98 R HN 0.336 nan 8.270 nan 0.000 0.537 99 S N -0.037 115.671 115.700 0.015 0.000 2.693 99 S HA 0.572 5.042 4.470 -0.000 0.000 0.276 99 S C -0.112 174.494 174.600 0.010 0.000 1.192 99 S CA -0.737 57.471 58.200 0.014 0.000 0.994 99 S CB 1.253 64.460 63.200 0.011 0.000 1.012 99 S HN 0.091 nan 8.310 nan 0.000 0.550 100 L N 1.381 122.610 121.223 0.009 0.000 2.436 100 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 100 L C -1.153 175.721 176.870 0.005 0.000 0.974 100 L CA -0.880 53.964 54.840 0.007 0.000 0.826 100 L CB 2.077 44.140 42.059 0.007 0.000 1.291 100 L HN 0.656 nan 8.230 nan 0.000 0.406 101 D N 2.294 122.697 120.400 0.004 0.000 2.423 101 D HA 0.729 5.369 4.640 -0.000 0.000 0.255 101 D C -0.958 175.344 176.300 0.003 0.000 1.174 101 D CA -0.192 53.810 54.000 0.003 0.000 1.008 101 D CB 1.475 42.276 40.800 0.002 0.000 1.101 101 D HN 0.090 nan 8.370 nan 0.000 0.516 102 L N 1.156 122.381 121.223 0.002 0.000 2.751 102 L HA 0.265 4.605 4.340 -0.000 0.000 0.261 102 L C -1.705 175.165 176.870 0.001 0.000 0.927 102 L CA -0.598 54.243 54.840 0.002 0.000 0.968 102 L CB 1.425 43.485 42.059 0.002 0.000 1.432 102 L HN 0.204 nan 8.230 nan 0.000 0.439 103 N N 3.081 121.782 118.700 0.001 0.000 2.412 103 N HA 0.039 4.779 4.740 -0.000 0.000 0.258 103 N C 0.623 176.134 175.510 0.001 0.000 1.236 103 N CA 0.104 53.155 53.050 0.001 0.000 0.882 103 N CB 0.673 39.160 38.487 0.000 0.000 1.066 103 N HN 0.541 nan 8.380 nan 0.000 0.465 104 D N 2.049 122.450 120.400 0.001 0.000 2.221 104 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 104 D C 1.115 177.415 176.300 0.000 0.000 0.982 104 D CA 1.257 55.258 54.000 0.001 0.000 0.857 104 D CB 0.277 41.078 40.800 0.002 0.000 0.934 104 D HN 0.539 nan 8.370 nan 0.000 0.475 105 K N 0.512 120.912 120.400 -0.000 0.000 2.103 105 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 105 K C 2.091 178.689 176.600 -0.003 0.000 1.052 105 K CA 0.641 56.928 56.287 -0.001 0.000 0.945 105 K CB 0.067 32.566 32.500 -0.001 0.000 0.722 105 K HN 0.149 nan 8.250 nan 0.000 0.443 106 E N 0.583 120.782 120.200 -0.002 0.000 2.072 106 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 106 E C 2.167 178.764 176.600 -0.004 0.000 0.985 106 E CA 0.732 57.130 56.400 -0.003 0.000 0.801 106 E CB 0.093 29.792 29.700 -0.002 0.000 0.750 106 E HN 0.150 nan 8.360 nan 0.000 0.452 107 R N 0.855 121.354 120.500 -0.003 0.000 2.081 107 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 107 R C 2.168 178.465 176.300 -0.005 0.000 1.131 107 R CA 1.643 57.741 56.100 -0.003 0.000 0.960 107 R CB 0.013 30.313 30.300 -0.001 0.000 0.856 107 R HN 0.222 nan 8.270 nan 0.000 0.436 108 Q N 0.224 120.021 119.800 -0.005 0.000 2.046 108 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 108 Q C 2.126 178.118 176.000 -0.012 0.000 0.975 108 Q CA 1.267 57.066 55.803 -0.006 0.000 0.836 108 Q CB -0.199 28.537 28.738 -0.003 0.000 0.896 108 Q HN 0.223 nan 8.270 nan 0.000 0.428 109 L N 0.746 121.963 121.223 -0.011 0.000 2.127 109 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 109 L C 1.984 178.842 176.870 -0.020 0.000 1.089 109 L CA 2.048 56.879 54.840 -0.015 0.000 0.757 109 L CB -0.677 41.375 42.059 -0.011 0.000 0.899 109 L HN 0.125 nan 8.230 nan 0.000 0.434 110 A N -1.659 121.151 122.820 -0.017 0.000 2.016 110 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 110 A C 2.184 179.752 177.584 -0.027 0.000 1.162 110 A CA 1.256 53.282 52.037 -0.019 0.000 0.662 110 A CB -0.672 18.320 19.000 -0.012 0.000 0.812 110 A HN 0.287 nan 8.150 nan 0.000 0.450 111 V N 0.064 119.963 119.914 -0.027 0.000 2.323 111 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 111 V C 2.598 178.656 176.094 -0.060 0.000 1.041 111 V CA 2.156 64.436 62.300 -0.033 0.000 1.025 111 V CB -0.777 31.034 31.823 -0.021 0.000 0.656 111 V HN 0.528 nan 8.190 nan 0.000 0.451 112 R N 0.035 120.498 120.500 -0.061 0.000 2.073 112 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 112 R C 2.664 178.893 176.300 -0.117 0.000 1.134 112 R CA 1.692 57.736 56.100 -0.094 0.000 0.952 112 R CB -0.667 29.596 30.300 -0.061 0.000 0.850 112 R HN 0.446 nan 8.270 nan 0.000 0.433 113 S N 0.169 115.823 115.700 -0.076 0.000 2.382 113 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 113 S C 1.992 176.544 174.600 -0.079 0.000 1.027 113 S CA 1.099 59.258 58.200 -0.068 0.000 0.991 113 S CB -0.115 63.062 63.200 -0.039 0.000 0.823 113 S HN 0.447 nan 8.310 nan 0.000 0.469 114 A N 1.405 124.181 122.820 -0.074 0.000 1.930 114 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 114 A C 2.072 179.593 177.584 -0.105 0.000 1.175 114 A CA 1.115 53.114 52.037 -0.063 0.000 0.627 114 A CB -0.710 18.265 19.000 -0.042 0.000 0.815 114 A HN 0.506 nan 8.150 nan 0.000 0.443 115 L N -0.071 121.045 121.223 -0.180 0.000 1.989 115 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 115 L C 2.874 179.439 176.870 -0.509 0.000 1.071 115 L CA 2.278 56.901 54.840 -0.363 0.000 0.749 115 L CB -1.473 40.285 42.059 -0.501 0.000 0.890 115 L HN 0.406 nan 8.230 nan 0.000 0.431 116 A N -0.776 121.809 122.820 -0.392 0.000 1.940 116 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 116 A C 2.415 179.947 177.584 -0.087 0.000 1.176 116 A CA 1.844 53.743 52.037 -0.230 0.000 0.631 116 A CB -0.897 18.032 19.000 -0.118 0.000 0.814 116 A HN 0.512 nan 8.150 nan 0.000 0.446 117 A N -0.685 122.090 122.820 -0.075 0.000 2.024 117 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 117 A C 2.230 179.818 177.584 0.006 0.000 1.164 117 A CA 2.268 54.294 52.037 -0.020 0.000 0.643 117 A CB -1.200 17.791 19.000 -0.015 0.000 0.806 117 A HN 0.500 nan 8.150 nan 0.000 0.451 118 T N 0.337 114.893 114.554 0.004 0.000 2.746 118 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 118 T C 2.222 176.977 174.700 0.092 0.000 1.039 118 T CA 1.430 63.568 62.100 0.065 0.000 1.142 118 T CB -0.511 68.467 68.868 0.183 0.000 0.866 118 T HN 0.616 nan 8.240 nan 0.000 0.444 119 A N 1.968 124.882 122.820 0.156 0.000 1.865 119 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 119 A C 1.432 179.052 177.584 0.060 0.000 1.191 119 A CA 1.152 53.273 52.037 0.140 0.000 0.623 119 A CB -0.816 18.305 19.000 0.202 0.000 0.826 119 A HN 0.446 nan 8.150 nan 0.000 0.444 120 D N 0.426 120.859 120.400 0.055 0.000 2.402 120 D HA 0.263 4.902 4.640 -0.000 0.000 0.268 120 D C 1.157 177.490 176.300 0.056 0.000 1.294 120 D CA 0.654 54.683 54.000 0.048 0.000 0.945 120 D CB 0.825 41.652 40.800 0.044 0.000 1.112 120 D HN 0.257 nan 8.370 nan 0.000 0.517 121 A N 4.271 127.128 122.820 0.063 0.000 2.172 121 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 121 A C 1.672 179.364 177.584 0.180 0.000 1.154 121 A CA 0.925 53.027 52.037 0.108 0.000 0.701 121 A CB 0.107 19.176 19.000 0.114 0.000 0.789 121 A HN 0.616 nan 8.150 nan 0.000 0.465 122 D N -0.204 120.266 120.400 0.117 0.000 2.259 122 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 122 D C 1.929 178.290 176.300 0.102 0.000 0.961 122 D CA 0.559 54.621 54.000 0.104 0.000 0.878 122 D CB -0.099 40.740 40.800 0.065 0.000 1.009 122 D HN 0.408 nan 8.370 nan 0.000 0.490 123 L N 1.227 122.502 121.223 0.086 0.000 2.079 123 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 123 L C 2.585 179.525 176.870 0.118 0.000 1.081 123 L CA 0.744 55.631 54.840 0.079 0.000 0.752 123 L CB -0.406 41.688 42.059 0.058 0.000 0.896 123 L HN -0.066 nan 8.230 nan 0.000 0.433 124 V N -0.001 120.002 119.914 0.147 0.000 2.427 124 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 124 V C 2.707 179.011 176.094 0.350 0.000 1.051 124 V CA 1.730 64.160 62.300 0.217 0.000 1.048 124 V CB -0.827 31.067 31.823 0.119 0.000 0.666 124 V HN 0.474 nan 8.190 nan 0.000 0.456 125 A N -0.418 122.584 122.820 0.304 0.000 1.968 125 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 125 A C 1.994 179.626 177.584 0.080 0.000 1.169 125 A CA 1.646 53.773 52.037 0.150 0.000 0.638 125 A CB -0.385 18.624 19.000 0.015 0.000 0.812 125 A HN 0.555 nan 8.150 nan 0.000 0.446 126 D N -0.651 119.802 120.400 0.088 0.000 2.137 126 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 126 D C 2.018 178.350 176.300 0.053 0.000 0.970 126 D CA 0.907 54.938 54.000 0.051 0.000 0.837 126 D CB -0.321 40.506 40.800 0.044 0.000 0.981 126 D HN 0.459 nan 8.370 nan 0.000 0.475 127 R N 0.234 120.791 120.500 0.094 0.000 2.211 127 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 127 R C 1.288 177.592 176.300 0.007 0.000 1.144 127 R CA 1.677 57.824 56.100 0.078 0.000 0.992 127 R CB 0.018 30.418 30.300 0.167 0.000 0.869 127 R HN 0.330 nan 8.270 nan 0.000 0.462 128 G N -1.599 107.215 108.800 0.023 0.000 2.380 128 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 128 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 128 G C -0.404 174.468 174.900 -0.046 0.000 1.001 128 G CA 0.035 45.105 45.100 -0.051 0.000 0.668 128 G HN 0.514 nan 8.290 nan 0.000 0.483 129 H N 1.794 120.912 119.070 0.080 0.000 3.073 129 H HA 0.399 4.955 4.556 -0.000 0.000 0.340 129 H C 0.139 175.527 175.328 0.099 0.000 1.054 129 H CA 0.946 57.074 56.048 0.134 0.000 1.372 129 H CB 0.573 30.478 29.762 0.239 0.000 1.314 129 H HN 0.133 nan 8.280 nan 0.000 0.603 130 E N 3.135 123.464 120.200 0.215 0.000 2.151 130 E HA 0.327 4.677 4.350 -0.000 0.000 0.275 130 E C -0.840 175.862 176.600 0.169 0.000 0.936 130 E CA -0.468 55.956 56.400 0.041 0.000 0.777 130 E CB 1.333 31.038 29.700 0.009 0.000 1.108 130 E HN 0.487 nan 8.360 nan 0.000 0.401 131 F N -0.741 119.224 119.950 0.025 0.000 2.799 131 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 131 F C -1.490 174.316 175.800 0.011 0.000 1.155 131 F CA -1.151 56.857 58.000 0.013 0.000 0.916 131 F CB 1.144 40.142 39.000 -0.004 0.000 1.294 131 F HN -0.011 nan 8.300 nan 0.000 0.447 132 D N 2.490 123.052 120.400 0.271 0.000 2.462 132 D HA 0.575 5.215 4.640 -0.000 0.000 0.245 132 D C -0.709 175.754 176.300 0.271 0.000 1.122 132 D CA -0.132 53.968 54.000 0.167 0.000 0.864 132 D CB 2.041 42.896 40.800 0.092 0.000 1.098 132 D HN 0.775 nan 8.370 nan 0.000 0.541 133 R N 1.300 122.003 120.500 0.339 0.000 2.829 133 R HA 0.118 4.457 4.340 -0.000 0.000 0.284 133 R C -1.043 175.389 176.300 0.219 0.000 1.006 133 R CA -0.360 55.879 56.100 0.232 0.000 0.844 133 R CB 1.113 31.496 30.300 0.138 0.000 1.309 133 R HN 0.109 nan 8.270 nan 0.000 0.494 134 D N -0.345 120.121 120.400 0.111 0.000 2.760 134 D HA 0.068 4.708 4.640 -0.000 0.000 0.285 134 D C -0.490 175.833 176.300 0.038 0.000 1.178 134 D CA 0.165 54.220 54.000 0.091 0.000 1.031 134 D CB 0.441 41.282 40.800 0.069 0.000 1.544 134 D HN 0.388 nan 8.370 nan 0.000 0.468 135 E N 1.189 121.397 120.200 0.013 0.000 2.392 135 E HA 0.395 4.745 4.350 -0.000 0.000 0.259 135 E C -0.474 176.075 176.600 -0.085 0.000 1.108 135 E CA -0.015 56.374 56.400 -0.018 0.000 0.916 135 E CB 2.286 31.994 29.700 0.012 0.000 0.989 135 E HN -0.169 nan 8.360 nan 0.000 0.432 136 V N 2.408 122.265 119.914 -0.094 0.000 2.885 136 V HA 0.108 4.228 4.120 -0.000 0.000 0.254 136 V C -2.534 173.516 176.094 -0.074 0.000 1.772 136 V CA -1.332 60.889 62.300 -0.132 0.000 0.915 136 V CB 2.226 33.928 31.823 -0.202 0.000 1.342 136 V HN 0.598 nan 8.190 nan 0.000 0.459 137 P HA 0.153 nan 4.420 nan 0.000 0.270 137 P C -0.453 176.792 177.300 -0.093 0.000 1.227 137 P CA 0.189 63.283 63.100 -0.009 0.000 0.788 137 P CB 0.629 32.444 31.700 0.192 0.000 0.926 138 V N 1.605 121.450 119.914 -0.116 0.000 2.461 138 V HA 0.127 4.247 4.120 -0.000 0.000 0.275 138 V C 0.654 176.681 176.094 -0.113 0.000 1.047 138 V CA -0.308 61.870 62.300 -0.204 0.000 0.955 138 V CB 1.115 32.750 31.823 -0.314 0.000 0.988 138 V HN 0.236 nan 8.190 nan 0.000 0.471 139 V N 5.833 125.695 119.914 -0.087 0.000 2.547 139 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 139 V C -0.035 176.082 176.094 0.037 0.000 1.040 139 V CA -0.441 61.858 62.300 -0.003 0.000 0.913 139 V CB 1.818 33.643 31.823 0.004 0.000 0.992 139 V HN 0.615 nan 8.190 nan 0.000 0.449 140 V N 2.048 121.977 119.914 0.025 0.000 3.130 140 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 140 V C 0.088 176.235 176.094 0.089 0.000 1.158 140 V CA -0.712 61.620 62.300 0.054 0.000 1.029 140 V CB 2.665 34.444 31.823 -0.073 0.000 1.057 140 V HN 1.003 nan 8.190 nan 0.000 0.436 141 S N 0.096 115.866 115.700 0.117 0.000 2.576 141 S HA 0.130 4.600 4.470 -0.000 0.000 0.276 141 S C 0.507 175.193 174.600 0.143 0.000 1.339 141 S CA -0.395 57.870 58.200 0.109 0.000 1.039 141 S CB 0.600 63.858 63.200 0.097 0.000 0.902 141 S HN 0.724 nan 8.310 nan 0.000 0.516 142 D N 1.072 121.543 120.400 0.119 0.000 2.411 142 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 142 D C 0.387 176.768 176.300 0.134 0.000 0.988 142 D CA 0.719 54.798 54.000 0.132 0.000 0.938 142 D CB -0.259 40.595 40.800 0.091 0.000 0.883 142 D HN 0.587 nan 8.370 nan 0.000 0.525 143 D N -0.337 120.143 120.400 0.133 0.000 2.348 143 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 143 D C 1.557 177.936 176.300 0.131 0.000 0.970 143 D CA -0.017 54.046 54.000 0.105 0.000 0.889 143 D CB -0.259 40.594 40.800 0.088 0.000 0.912 143 D HN 0.213 nan 8.370 nan 0.000 0.524 144 F N 2.091 122.066 119.950 0.042 0.000 2.102 144 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 144 F C 1.841 177.654 175.800 0.022 0.000 1.105 144 F CA 1.298 59.323 58.000 0.042 0.000 1.239 144 F CB -0.054 38.988 39.000 0.070 0.000 0.991 144 F HN -0.122 nan 8.300 nan 0.000 0.474 145 E N -0.197 120.023 120.200 0.034 0.000 2.501 145 E HA -0.196 4.154 4.350 -0.000 0.000 0.203 145 E C 0.844 177.372 176.600 -0.119 0.000 1.072 145 E CA 0.921 57.279 56.400 -0.070 0.000 0.885 145 E CB -0.270 29.456 29.700 0.043 0.000 0.813 145 E HN 0.601 nan 8.360 nan 0.000 0.556 146 D N -0.320 120.010 120.400 -0.117 0.000 2.441 146 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 146 D C 0.712 176.934 176.300 -0.130 0.000 1.102 146 D CA -0.036 53.908 54.000 -0.094 0.000 0.840 146 D CB 0.739 41.515 40.800 -0.041 0.000 0.990 146 D HN 0.109 nan 8.370 nan 0.000 0.505 147 L N 0.781 121.878 121.223 -0.211 0.000 2.492 147 L HA -0.008 4.332 4.340 -0.000 0.000 0.280 147 L C 1.470 178.226 176.870 -0.190 0.000 1.240 147 L CA -0.049 54.669 54.840 -0.203 0.000 0.831 147 L CB 1.144 43.026 42.059 -0.295 0.000 1.100 147 L HN -0.196 nan 8.230 nan 0.000 0.505 148 V N -1.030 118.802 119.914 -0.138 0.000 3.159 148 V HA 0.109 4.229 4.120 -0.000 0.000 0.234 148 V C 0.324 176.355 176.094 -0.105 0.000 1.313 148 V CA 0.210 62.440 62.300 -0.116 0.000 1.271 148 V CB 0.458 32.233 31.823 -0.080 0.000 1.053 148 V HN 0.562 nan 8.190 nan 0.000 0.476 149 K N 1.114 121.462 120.400 -0.087 0.000 2.205 149 K HA 0.389 4.709 4.320 -0.000 0.000 0.279 149 K C 0.988 177.540 176.600 -0.079 0.000 1.027 149 K CA -0.004 56.241 56.287 -0.070 0.000 0.932 149 K CB 1.491 33.963 32.500 -0.048 0.000 1.032 149 K HN 0.122 nan 8.250 nan 0.000 0.466 150 T N 1.793 116.305 114.554 -0.070 0.000 2.701 150 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 150 T C 1.589 176.268 174.700 -0.035 0.000 1.040 150 T CA 1.013 63.073 62.100 -0.066 0.000 1.147 150 T CB 0.025 68.862 68.868 -0.051 0.000 0.865 150 T HN 0.426 nan 8.240 nan 0.000 0.426 151 Q N 0.969 120.754 119.800 -0.025 0.000 2.315 151 Q HA -0.202 4.138 4.340 -0.000 0.000 0.213 151 Q C 2.108 178.098 176.000 -0.016 0.000 0.994 151 Q CA 1.486 57.279 55.803 -0.016 0.000 0.906 151 Q CB -0.282 28.446 28.738 -0.017 0.000 0.918 151 Q HN 0.672 nan 8.270 nan 0.000 0.427 152 E N -0.731 119.457 120.200 -0.020 0.000 2.021 152 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 152 E C 2.055 178.668 176.600 0.020 0.000 0.980 152 E CA 0.977 57.373 56.400 -0.008 0.000 0.803 152 E CB 0.085 29.773 29.700 -0.021 0.000 0.766 152 E HN 0.129 nan 8.360 nan 0.000 0.449 153 V N 1.668 121.594 119.914 0.020 0.000 2.660 153 V HA -0.222 3.898 4.120 -0.000 0.000 0.257 153 V C 2.351 178.518 176.094 0.122 0.000 1.088 153 V CA 1.098 63.459 62.300 0.103 0.000 1.106 153 V CB -0.603 31.251 31.823 0.050 0.000 0.686 153 V HN 0.089 nan 8.190 nan 0.000 0.481 154 V N -0.153 119.798 119.914 0.061 0.000 2.244 154 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 154 V C 2.552 178.623 176.094 -0.038 0.000 1.042 154 V CA 2.350 64.669 62.300 0.032 0.000 1.006 154 V CB -0.766 31.041 31.823 -0.026 0.000 0.641 154 V HN 0.570 nan 8.190 nan 0.000 0.446 155 S N 0.299 115.978 115.700 -0.035 0.000 2.365 155 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 155 S C 1.928 176.536 174.600 0.014 0.000 1.039 155 S CA 1.963 60.143 58.200 -0.033 0.000 1.033 155 S CB -0.571 62.622 63.200 -0.012 0.000 0.887 155 S HN 0.445 nan 8.310 nan 0.000 0.447 156 L N 1.887 123.146 121.223 0.060 0.000 2.043 156 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 156 L C 1.874 178.793 176.870 0.082 0.000 1.075 156 L CA 1.715 56.611 54.840 0.093 0.000 0.752 156 L CB -0.737 41.417 42.059 0.158 0.000 0.891 156 L HN 0.317 nan 8.230 nan 0.000 0.432 157 L N -0.935 120.353 121.223 0.107 0.000 2.217 157 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 157 L C 2.403 179.334 176.870 0.101 0.000 1.107 157 L CA 0.997 55.910 54.840 0.121 0.000 0.783 157 L CB -0.545 41.656 42.059 0.237 0.000 0.919 157 L HN 0.369 nan 8.230 nan 0.000 0.442 158 E N 0.638 120.862 120.200 0.040 0.000 2.208 158 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 158 E C 1.423 178.046 176.600 0.038 0.000 0.988 158 E CA 0.794 57.207 56.400 0.021 0.000 0.828 158 E CB -0.006 29.638 29.700 -0.093 0.000 0.763 158 E HN 0.394 nan 8.360 nan 0.000 0.478 159 A N 0.854 123.696 122.820 0.036 0.000 2.929 159 A HA 0.296 4.616 4.320 -0.000 0.000 0.279 159 A C 0.883 178.495 177.584 0.047 0.000 1.418 159 A CA 0.080 52.146 52.037 0.048 0.000 1.035 159 A CB -0.320 18.713 19.000 0.055 0.000 1.047 159 A HN 0.176 nan 8.150 nan 0.000 0.609 160 L N -1.677 119.564 121.223 0.030 0.000 4.114 160 L HA 0.119 4.458 4.340 -0.000 0.000 0.398 160 L C -0.254 176.623 176.870 0.011 0.000 1.159 160 L CA -0.036 54.788 54.840 -0.027 0.000 1.399 160 L CB 0.294 42.289 42.059 -0.106 0.000 1.605 160 L HN 0.389 nan 8.230 nan 0.000 0.629 161 D N -0.080 120.357 120.400 0.062 0.000 3.059 161 D HA -0.194 4.446 4.640 -0.000 0.000 0.220 161 D C 1.006 177.386 176.300 0.135 0.000 1.169 161 D CA 1.100 55.159 54.000 0.099 0.000 0.902 161 D CB -1.159 39.698 40.800 0.096 0.000 1.116 161 D HN 0.250 nan 8.370 nan 0.000 0.417 162 V N -0.036 119.942 119.914 0.106 0.000 3.621 162 V HA -0.022 4.098 4.120 -0.000 0.000 0.285 162 V C 1.789 177.967 176.094 0.140 0.000 1.346 162 V CA 0.814 63.172 62.300 0.097 0.000 1.104 162 V CB 0.016 31.813 31.823 -0.043 0.000 0.913 162 V HN 0.250 nan 8.190 nan 0.000 0.432 163 H N 0.542 119.656 119.070 0.074 0.000 2.529 163 H HA 0.149 4.705 4.556 -0.000 0.000 0.277 163 H C 2.063 177.443 175.328 0.085 0.000 0.999 163 H CA 1.320 57.416 56.048 0.081 0.000 1.256 163 H CB 0.204 30.008 29.762 0.070 0.000 1.402 163 H HN 0.439 nan 8.280 nan 0.000 0.566 164 A N 0.337 123.188 122.820 0.053 0.000 1.948 164 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 164 A C 2.155 179.717 177.584 -0.037 0.000 1.177 164 A CA 2.015 54.052 52.037 -0.001 0.000 0.636 164 A CB -0.694 18.337 19.000 0.052 0.000 0.815 164 A HN 0.597 nan 8.150 nan 0.000 0.449 165 D N -0.283 120.135 120.400 0.030 0.000 2.149 165 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 165 D C 1.687 177.982 176.300 -0.009 0.000 0.990 165 D CA 1.299 55.340 54.000 0.068 0.000 0.839 165 D CB -0.191 40.712 40.800 0.173 0.000 0.948 165 D HN 0.524 nan 8.370 nan 0.000 0.460 166 I N 0.281 120.785 120.570 -0.110 0.000 2.353 166 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 166 I C 1.497 177.522 176.117 -0.154 0.000 1.119 166 I CA 0.806 62.028 61.300 -0.130 0.000 1.417 166 I CB -0.217 37.666 38.000 -0.195 0.000 1.078 166 I HN -0.015 nan 8.210 nan 0.000 0.421 167 D N 0.593 120.855 120.400 -0.231 0.000 2.309 167 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 167 D C 2.130 178.396 176.300 -0.057 0.000 0.968 167 D CA 0.818 54.745 54.000 -0.121 0.000 0.882 167 D CB -0.125 40.620 40.800 -0.092 0.000 0.918 167 D HN 0.320 nan 8.370 nan 0.000 0.503 168 R N 0.634 121.104 120.500 -0.050 0.000 2.055 168 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 168 R C 1.951 178.237 176.300 -0.024 0.000 1.135 168 R CA 1.190 57.272 56.100 -0.030 0.000 0.959 168 R CB -0.091 30.195 30.300 -0.024 0.000 0.854 168 R HN 0.012 nan 8.270 nan 0.000 0.431 169 A N 0.342 123.151 122.820 -0.018 0.000 2.239 169 A HA -0.099 4.221 4.320 -0.000 0.000 0.209 169 A C 0.693 178.273 177.584 -0.005 0.000 1.171 169 A CA 0.926 52.959 52.037 -0.007 0.000 0.768 169 A CB -0.323 18.683 19.000 0.010 0.000 0.790 169 A HN 0.468 nan 8.150 nan 0.000 0.478 170 D N 0.663 121.056 120.400 -0.012 0.000 3.032 170 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 170 D C -0.506 175.791 176.300 -0.004 0.000 1.196 170 D CA 0.226 54.222 54.000 -0.007 0.000 0.927 170 D CB -0.311 40.484 40.800 -0.007 0.000 1.129 170 D HN 0.468 nan 8.370 nan 0.000 0.458 171 E N 0.357 120.557 120.200 0.000 0.000 2.499 171 E HA 0.107 4.457 4.350 -0.000 0.000 0.327 171 E C -0.713 175.901 176.600 0.023 0.000 0.929 171 E CA -0.597 55.808 56.400 0.010 0.000 0.788 171 E CB 1.063 30.769 29.700 0.009 0.000 1.452 171 E HN 0.237 nan 8.360 nan 0.000 0.387 172 T N 0.058 114.633 114.554 0.035 0.000 2.918 172 T HA 0.265 4.615 4.350 -0.000 0.000 0.302 172 T C 0.142 174.917 174.700 0.125 0.000 1.045 172 T CA -0.621 61.530 62.100 0.084 0.000 1.114 172 T CB 1.624 70.546 68.868 0.091 0.000 0.965 172 T HN 0.260 nan 8.240 nan 0.000 0.540 173 K N 2.252 122.729 120.400 0.128 0.000 2.206 173 K HA 0.451 4.771 4.320 -0.000 0.000 0.264 173 K C -0.825 175.823 176.600 0.080 0.000 0.967 173 K CA -0.867 55.470 56.287 0.083 0.000 0.844 173 K CB 0.908 33.433 32.500 0.042 0.000 1.099 173 K HN 0.687 nan 8.250 nan 0.000 0.441 174 I N 5.523 126.100 120.570 0.012 0.000 2.287 174 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 174 I C 0.024 176.080 176.117 -0.102 0.000 1.069 174 I CA -0.546 60.677 61.300 -0.127 0.000 1.237 174 I CB 0.848 38.758 38.000 -0.150 0.000 1.418 174 I HN 0.560 nan 8.210 nan 0.000 0.481 175 K N 4.309 124.647 120.400 -0.105 0.000 2.518 175 K HA 0.189 4.509 4.320 -0.000 0.000 0.276 175 K C 0.263 176.821 176.600 -0.069 0.000 0.974 175 K CA -0.141 56.104 56.287 -0.070 0.000 0.986 175 K CB 0.475 32.938 32.500 -0.062 0.000 0.901 175 K HN 0.651 nan 8.250 nan 0.000 0.497 176 A N 1.659 124.451 122.820 -0.047 0.000 2.310 176 A HA 0.675 4.995 4.320 -0.000 0.000 0.299 176 A C 0.335 177.896 177.584 -0.039 0.000 1.147 176 A CA 0.290 52.302 52.037 -0.040 0.000 0.818 176 A CB 0.541 19.524 19.000 -0.028 0.000 1.096 176 A HN 0.815 nan 8.150 nan 0.000 0.495 177 G N 0.563 109.341 108.800 -0.038 0.000 2.629 177 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 177 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 177 G C 0.024 174.900 174.900 -0.040 0.000 1.232 177 G CA -0.137 44.942 45.100 -0.034 0.000 0.803 177 G HN 0.823 nan 8.290 nan 0.000 0.638 178 Q N 0.153 119.932 119.800 -0.034 0.000 2.591 178 Q HA 0.005 4.345 4.340 -0.000 0.000 0.219 178 Q C 2.455 178.431 176.000 -0.040 0.000 0.981 178 Q CA 1.016 56.798 55.803 -0.036 0.000 0.945 178 Q CB -0.227 28.494 28.738 -0.029 0.000 0.985 178 Q HN 0.964 nan 8.270 nan 0.000 0.542 179 G N 1.199 109.973 108.800 -0.043 0.000 2.440 179 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 179 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 179 G C 1.575 176.447 174.900 -0.048 0.000 1.154 179 G CA 1.129 46.202 45.100 -0.044 0.000 0.767 179 G HN 0.536 nan 8.290 nan 0.000 0.552 180 S N 1.423 117.085 115.700 -0.064 0.000 2.392 180 S HA -0.072 4.398 4.470 -0.000 0.000 0.232 180 S C 2.526 177.097 174.600 -0.048 0.000 1.041 180 S CA 1.707 59.862 58.200 -0.076 0.000 1.026 180 S CB -0.636 62.504 63.200 -0.101 0.000 0.845 180 S HN 0.735 nan 8.310 nan 0.000 0.465 181 A N 1.751 124.547 122.820 -0.040 0.000 2.121 181 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 181 A C 2.133 179.702 177.584 -0.024 0.000 1.154 181 A CA 0.860 52.879 52.037 -0.029 0.000 0.679 181 A CB -0.361 18.623 19.000 -0.027 0.000 0.795 181 A HN 0.651 nan 8.150 nan 0.000 0.458 182 R N -1.703 118.780 120.500 -0.027 0.000 2.509 182 R HA 0.314 4.654 4.340 -0.000 0.000 0.300 182 R C 0.952 177.243 176.300 -0.015 0.000 0.985 182 R CA 0.432 56.518 56.100 -0.024 0.000 1.092 182 R CB 0.271 30.550 30.300 -0.035 0.000 1.237 182 R HN 0.568 nan 8.270 nan 0.000 0.546 183 G N 2.063 110.857 108.800 -0.009 0.000 2.141 183 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.231 183 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.231 183 G C 0.501 175.411 174.900 0.017 0.000 0.984 183 G CA -0.285 44.820 45.100 0.009 0.000 0.660 183 G HN 0.333 nan 8.290 nan 0.000 0.525 184 R N 0.074 120.571 120.500 -0.005 0.000 2.694 184 R HA 0.302 4.642 4.340 -0.000 0.000 0.334 184 R C 1.804 178.086 176.300 -0.029 0.000 1.143 184 R CA 0.174 56.274 56.100 0.001 0.000 1.073 184 R CB 0.274 30.567 30.300 -0.011 0.000 1.366 184 R HN 0.404 nan 8.270 nan 0.000 0.577 185 K N 0.815 121.174 120.400 -0.069 0.000 2.034 185 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 185 K C -0.114 176.290 176.600 -0.328 0.000 1.051 185 K CA 1.592 57.729 56.287 -0.249 0.000 0.931 185 K CB 0.035 32.293 32.500 -0.403 0.000 0.715 185 K HN 0.080 nan 8.250 nan 0.000 0.446 186 Y N -0.702 119.595 120.300 -0.006 0.000 2.519 186 Y HA 0.402 4.952 4.550 -0.000 0.000 0.324 186 Y C -0.032 175.865 175.900 -0.005 0.000 1.214 186 Y CA -0.927 57.170 58.100 -0.005 0.000 1.260 186 Y CB 1.301 39.759 38.460 -0.003 0.000 1.311 186 Y HN 0.085 nan 8.280 nan 0.000 0.505 187 R N 0.524 121.136 120.500 0.187 0.000 2.664 187 R HA 0.663 5.003 4.340 -0.000 0.000 0.266 187 R C -2.037 174.310 176.300 0.078 0.000 1.046 187 R CA -1.013 55.144 56.100 0.095 0.000 0.885 187 R CB 1.556 31.887 30.300 0.051 0.000 1.254 187 R HN 0.839 nan 8.270 nan 0.000 0.465 188 R N 1.228 121.756 120.500 0.046 0.000 2.707 188 R HA 0.615 4.955 4.340 -0.000 0.000 0.272 188 R C -2.766 173.541 176.300 0.012 0.000 1.011 188 R CA -2.115 54.002 56.100 0.029 0.000 0.893 188 R CB 1.493 31.807 30.300 0.023 0.000 1.233 188 R HN 0.501 nan 8.270 nan 0.000 0.464 189 P HA 0.045 nan 4.420 nan 0.000 0.264 189 P C -0.709 176.583 177.300 -0.014 0.000 1.183 189 P CA 0.101 63.187 63.100 -0.023 0.000 0.763 189 P CB 0.704 32.381 31.700 -0.039 0.000 0.807 190 A N 2.682 125.489 122.820 -0.021 0.000 2.371 190 A HA 0.515 4.835 4.320 -0.000 0.000 0.257 190 A C 0.910 178.513 177.584 0.032 0.000 1.089 190 A CA 0.403 52.451 52.037 0.018 0.000 0.794 190 A CB 0.065 19.082 19.000 0.028 0.000 1.029 190 A HN 0.620 nan 8.150 nan 0.000 0.488 191 S N 1.916 117.685 115.700 0.116 0.000 4.333 191 S HA 0.554 5.024 4.470 -0.000 0.000 0.203 191 S C 0.095 174.822 174.600 0.210 0.000 1.107 191 S CA -0.433 57.891 58.200 0.207 0.000 1.753 191 S CB -0.506 62.771 63.200 0.128 0.000 1.009 191 S HN 0.571 nan 8.310 nan 0.000 0.779 192 I N 2.578 123.188 120.570 0.067 0.000 2.556 192 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 192 I C -0.690 175.315 176.117 -0.186 0.000 1.114 192 I CA -0.395 60.798 61.300 -0.179 0.000 1.418 192 I CB 0.874 38.650 38.000 -0.374 0.000 1.394 192 I HN 0.413 nan 8.210 nan 0.000 0.552 193 L N 8.151 129.189 121.223 -0.308 0.000 2.272 193 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 193 L C -1.180 175.464 176.870 -0.376 0.000 1.032 193 L CA 0.191 54.913 54.840 -0.197 0.000 0.810 193 L CB 0.507 42.459 42.059 -0.179 0.000 1.205 193 L HN 0.214 nan 8.230 nan 0.000 0.422 194 F N 5.340 125.226 119.950 -0.107 0.000 2.361 194 F HA 0.485 5.012 4.527 -0.000 0.000 0.364 194 F C 0.008 175.735 175.800 -0.121 0.000 1.120 194 F CA -0.651 57.285 58.000 -0.107 0.000 1.102 194 F CB 1.358 40.401 39.000 0.072 0.000 1.183 194 F HN 0.146 nan 8.300 nan 0.000 0.476 195 V N 3.050 122.879 119.914 -0.142 0.000 2.370 195 V HA 0.535 4.655 4.120 -0.000 0.000 0.283 195 V C 0.227 176.332 176.094 0.019 0.000 1.023 195 V CA -0.619 61.595 62.300 -0.143 0.000 0.857 195 V CB 1.027 32.580 31.823 -0.450 0.000 0.985 195 V HN 0.886 nan 8.190 nan 0.000 0.443 196 T N 0.892 115.510 114.554 0.106 0.000 2.797 196 T HA 0.482 4.832 4.350 -0.000 0.000 0.267 196 T C 0.824 175.593 174.700 0.115 0.000 0.986 196 T CA 0.241 62.436 62.100 0.158 0.000 0.999 196 T CB 1.895 70.880 68.868 0.196 0.000 1.508 196 T HN 0.418 nan 8.240 nan 0.000 0.595 197 S N -1.156 114.608 115.700 0.108 0.000 2.731 197 S HA 0.164 4.634 4.470 -0.000 0.000 0.244 197 S C 1.109 175.746 174.600 0.063 0.000 1.084 197 S CA 0.382 58.633 58.200 0.086 0.000 0.877 197 S CB -0.492 62.760 63.200 0.087 0.000 0.798 197 S HN 0.695 nan 8.310 nan 0.000 0.496 198 D N 1.401 121.835 120.400 0.056 0.000 2.106 198 D HA 0.208 4.848 4.640 -0.000 0.000 0.203 198 D C 0.250 176.568 176.300 0.030 0.000 0.977 198 D CA 1.014 55.037 54.000 0.038 0.000 0.844 198 D CB 0.235 41.053 40.800 0.030 0.000 1.002 198 D HN 0.493 nan 8.370 nan 0.000 0.461 199 E N -1.005 119.212 120.200 0.029 0.000 2.392 199 E HA 0.383 4.733 4.350 -0.000 0.000 0.279 199 E C -2.713 173.900 176.600 0.021 0.000 0.964 199 E CA -1.954 54.457 56.400 0.018 0.000 0.777 199 E CB 2.385 32.086 29.700 0.002 0.000 1.249 199 E HN -0.186 nan 8.360 nan 0.000 0.449 200 P HA -0.079 nan 4.420 nan 0.000 0.266 200 P C -0.274 177.019 177.300 -0.011 0.000 1.193 200 P CA 0.055 63.169 63.100 0.022 0.000 0.770 200 P CB 0.479 32.188 31.700 0.013 0.000 0.836 201 S N 2.125 117.820 115.700 -0.007 0.000 3.355 201 S HA -0.012 4.458 4.470 -0.000 0.000 0.293 201 S C 1.170 175.678 174.600 -0.153 0.000 1.197 201 S CA 0.061 58.188 58.200 -0.120 0.000 1.117 201 S CB -1.366 61.752 63.200 -0.138 0.000 1.587 201 S HN 0.392 nan 8.310 nan 0.000 0.536 202 T N 4.001 118.478 114.554 -0.128 0.000 2.680 202 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 202 T C 2.092 176.705 174.700 -0.144 0.000 1.033 202 T CA 1.801 63.834 62.100 -0.110 0.000 1.152 202 T CB -0.600 68.212 68.868 -0.094 0.000 0.859 202 T HN 0.787 nan 8.240 nan 0.000 0.452 203 A N 0.858 123.556 122.820 -0.203 0.000 2.019 203 A HA 0.261 4.581 4.320 -0.000 0.000 0.219 203 A C 2.484 179.923 177.584 -0.242 0.000 1.164 203 A CA 1.766 53.670 52.037 -0.221 0.000 0.644 203 A CB -0.696 18.133 19.000 -0.286 0.000 0.805 203 A HN 0.570 nan 8.150 nan 0.000 0.449 204 A N 0.119 122.746 122.820 -0.321 0.000 2.035 204 A HA 0.121 4.441 4.320 -0.000 0.000 0.208 204 A C 2.056 179.472 177.584 -0.280 0.000 1.206 204 A CA 0.799 52.580 52.037 -0.426 0.000 0.773 204 A CB -0.360 18.072 19.000 -0.946 0.000 0.878 204 A HN 0.619 nan 8.150 nan 0.000 0.469 205 R N 0.505 120.897 120.500 -0.181 0.000 2.159 205 R HA -0.273 4.067 4.340 -0.000 0.000 0.252 205 R C 1.454 177.730 176.300 -0.040 0.000 1.144 205 R CA 2.264 58.321 56.100 -0.072 0.000 0.961 205 R CB -0.982 29.290 30.300 -0.047 0.000 0.877 205 R HN 0.385 nan 8.270 nan 0.000 0.444 206 N N 0.413 119.082 118.700 -0.052 0.000 2.609 206 N HA 0.021 4.761 4.740 -0.000 0.000 0.190 206 N C -0.134 175.370 175.510 -0.009 0.000 1.157 206 N CA 0.216 53.249 53.050 -0.028 0.000 0.918 206 N CB -0.055 38.412 38.487 -0.033 0.000 0.978 206 N HN 0.226 nan 8.380 nan 0.000 0.448 207 L N 0.947 122.167 121.223 -0.005 0.000 2.490 207 L HA 0.087 4.427 4.340 -0.000 0.000 0.274 207 L C 0.552 177.457 176.870 0.059 0.000 1.201 207 L CA -0.721 54.144 54.840 0.042 0.000 0.869 207 L CB 0.322 42.429 42.059 0.081 0.000 1.123 207 L HN 0.114 nan 8.230 nan 0.000 0.484 208 A N 3.422 126.272 122.820 0.050 0.000 2.524 208 A HA 0.327 4.647 4.320 -0.000 0.000 0.271 208 A C 1.314 178.927 177.584 0.049 0.000 1.097 208 A CA 0.731 52.788 52.037 0.034 0.000 0.791 208 A CB -0.812 18.199 19.000 0.018 0.000 1.028 208 A HN 1.171 nan 8.150 nan 0.000 0.518 209 G N 1.115 109.943 108.800 0.048 0.000 2.199 209 G HA2 0.110 4.070 3.960 -0.000 0.000 0.254 209 G HA3 0.110 4.070 3.960 -0.000 0.000 0.254 209 G C 0.605 175.560 174.900 0.092 0.000 0.982 209 G CA 0.476 45.610 45.100 0.057 0.000 0.632 209 G HN 2.162 nan 8.290 nan 0.000 0.529 210 A N -0.167 122.730 122.820 0.128 0.000 2.322 210 A HA 0.644 4.964 4.320 -0.000 0.000 0.269 210 A C -0.060 177.617 177.584 0.155 0.000 1.094 210 A CA 0.227 52.384 52.037 0.200 0.000 0.807 210 A CB 0.602 19.820 19.000 0.363 0.000 1.047 210 A HN 0.236 nan 8.150 nan 0.000 0.487 211 D N -0.679 119.827 120.400 0.176 0.000 2.490 211 D HA 0.547 5.187 4.640 -0.000 0.000 0.232 211 D C -0.913 175.495 176.300 0.179 0.000 1.053 211 D CA 0.012 54.085 54.000 0.122 0.000 0.914 211 D CB 2.049 42.891 40.800 0.070 0.000 1.431 211 D HN 0.631 nan 8.370 nan 0.000 0.483 212 V N -2.100 117.885 119.914 0.118 0.000 2.709 212 V HA 0.996 5.116 4.120 -0.000 0.000 0.308 212 V C -0.942 175.194 176.094 0.069 0.000 1.062 212 V CA -0.675 61.705 62.300 0.132 0.000 0.901 212 V CB 1.324 33.200 31.823 0.088 0.000 1.003 212 V HN 0.741 nan 8.190 nan 0.000 0.425 213 A N 2.424 125.277 122.820 0.057 0.000 2.587 213 A HA 0.884 5.204 4.320 -0.000 0.000 0.293 213 A C -0.339 177.261 177.584 0.026 0.000 1.087 213 A CA -0.581 51.470 52.037 0.023 0.000 0.692 213 A CB 1.935 20.930 19.000 -0.008 0.000 1.291 213 A HN 0.972 nan 8.150 nan 0.000 0.407 214 T N 0.630 115.200 114.554 0.027 0.000 2.907 214 T HA 0.506 4.856 4.350 -0.000 0.000 0.284 214 T C 1.408 176.132 174.700 0.039 0.000 1.004 214 T CA 0.449 62.573 62.100 0.039 0.000 1.063 214 T CB 1.354 70.244 68.868 0.037 0.000 0.992 214 T HN 1.246 nan 8.240 nan 0.000 0.483 215 A N 1.871 124.728 122.820 0.063 0.000 2.119 215 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 215 A C 2.257 179.885 177.584 0.074 0.000 1.153 215 A CA 1.481 53.572 52.037 0.088 0.000 0.692 215 A CB -0.530 18.552 19.000 0.137 0.000 0.799 215 A HN 0.798 nan 8.150 nan 0.000 0.458 216 S N -0.198 115.535 115.700 0.055 0.000 2.528 216 S HA -0.008 4.462 4.470 -0.000 0.000 0.219 216 S C 0.943 175.564 174.600 0.035 0.000 0.985 216 S CA 0.740 58.967 58.200 0.045 0.000 0.914 216 S CB -0.198 63.025 63.200 0.038 0.000 0.776 216 S HN 0.803 nan 8.310 nan 0.000 0.526 217 E N -0.162 120.056 120.200 0.031 0.000 2.801 217 E HA 0.347 4.697 4.350 -0.000 0.000 0.212 217 E C -0.188 176.423 176.600 0.018 0.000 0.963 217 E CA -0.432 55.982 56.400 0.022 0.000 1.247 217 E CB 0.157 29.868 29.700 0.019 0.000 1.076 217 E HN 0.199 nan 8.360 nan 0.000 0.504 218 V N 2.637 122.562 119.914 0.019 0.000 2.763 218 V HA 0.097 4.217 4.120 -0.000 0.000 0.306 218 V C -0.401 175.696 176.094 0.005 0.000 1.059 218 V CA 0.458 62.761 62.300 0.006 0.000 1.138 218 V CB 0.325 32.145 31.823 -0.004 0.000 0.940 218 V HN 0.595 nan 8.190 nan 0.000 0.489 219 N N 2.660 121.359 118.700 -0.002 0.000 2.966 219 N HA 0.414 5.154 4.740 -0.000 0.000 0.314 219 N C 0.483 175.989 175.510 -0.007 0.000 1.397 219 N CA -0.109 52.940 53.050 -0.002 0.000 0.776 219 N CB 0.942 39.431 38.487 0.002 0.000 1.576 219 N HN 0.368 nan 8.380 nan 0.000 0.592 220 T N -0.596 113.954 114.554 -0.006 0.000 2.849 220 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 220 T C 0.993 175.691 174.700 -0.003 0.000 1.066 220 T CA 1.388 63.483 62.100 -0.007 0.000 1.130 220 T CB -0.331 68.534 68.868 -0.006 0.000 0.864 220 T HN 0.495 nan 8.240 nan 0.000 0.481 221 E N 0.996 121.196 120.200 0.001 0.000 2.107 221 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 221 E C 1.900 178.504 176.600 0.006 0.000 0.982 221 E CA 1.374 57.777 56.400 0.005 0.000 0.809 221 E CB -0.091 29.613 29.700 0.007 0.000 0.756 221 E HN 0.679 nan 8.360 nan 0.000 0.459 222 D N 0.697 121.096 120.400 -0.001 0.000 2.137 222 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 222 D C 1.733 178.022 176.300 -0.017 0.000 0.970 222 D CA 0.433 54.428 54.000 -0.008 0.000 0.837 222 D CB -0.282 40.506 40.800 -0.020 0.000 0.981 222 D HN 0.014 nan 8.370 nan 0.000 0.475 223 L N 0.018 121.228 121.223 -0.021 0.000 2.201 223 L HA 0.171 4.511 4.340 -0.000 0.000 0.212 223 L C 0.873 177.740 176.870 -0.004 0.000 1.105 223 L CA 0.857 55.684 54.840 -0.023 0.000 0.775 223 L CB -0.396 41.649 42.059 -0.024 0.000 0.913 223 L HN 0.151 nan 8.230 nan 0.000 0.440 224 A N -0.596 122.228 122.820 0.006 0.000 3.307 224 A HA 0.456 4.776 4.320 -0.000 0.000 0.289 224 A C -2.567 175.030 177.584 0.021 0.000 1.138 224 A CA -0.825 51.224 52.037 0.019 0.000 0.860 224 A CB -0.134 18.873 19.000 0.010 0.000 1.318 224 A HN -0.102 nan 8.150 nan 0.000 0.551 225 P HA 0.187 nan 4.420 nan 0.000 0.261 225 P C 1.071 178.381 177.300 0.017 0.000 1.183 225 P CA 2.132 65.246 63.100 0.023 0.000 0.761 225 P CB 0.721 32.439 31.700 0.030 0.000 0.785 226 G N 3.080 111.887 108.800 0.012 0.000 2.148 226 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.254 226 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.254 226 G C 0.826 175.731 174.900 0.008 0.000 0.981 226 G CA 0.347 45.451 45.100 0.008 0.000 0.670 226 G HN 1.021 nan 8.290 nan 0.000 0.528 227 G N -1.585 107.221 108.800 0.009 0.000 2.162 227 G HA2 0.187 4.147 3.960 -0.000 0.000 0.260 227 G HA3 0.187 4.147 3.960 -0.000 0.000 0.260 227 G C 0.613 175.519 174.900 0.010 0.000 0.976 227 G CA 1.237 46.342 45.100 0.008 0.000 0.655 227 G HN 2.338 nan 8.290 nan 0.000 0.533 228 A N 0.778 123.607 122.820 0.015 0.000 2.252 228 A HA 0.786 5.106 4.320 -0.000 0.000 0.309 228 A C -1.615 175.988 177.584 0.032 0.000 1.285 228 A CA -1.304 50.745 52.037 0.021 0.000 0.900 228 A CB 1.096 20.107 19.000 0.019 0.000 1.157 228 A HN 0.164 nan 8.150 nan 0.000 0.536 229 P HA 0.382 nan 4.420 nan 0.000 0.273 229 P C 0.754 178.086 177.300 0.055 0.000 1.250 229 P CA 1.109 64.227 63.100 0.030 0.000 0.793 229 P CB 0.569 32.279 31.700 0.017 0.000 1.011 230 G N -0.243 108.586 108.800 0.048 0.000 2.370 230 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.268 230 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.268 230 G C -0.134 174.819 174.900 0.088 0.000 1.122 230 G CA -0.512 44.629 45.100 0.067 0.000 0.963 230 G HN 0.680 nan 8.290 nan 0.000 0.500 231 R N 0.182 120.695 120.500 0.022 0.000 2.221 231 R HA 0.483 4.823 4.340 -0.000 0.000 0.327 231 R C 0.673 176.740 176.300 -0.388 0.000 1.033 231 R CA -1.055 54.999 56.100 -0.077 0.000 0.887 231 R CB 0.343 30.646 30.300 0.005 0.000 1.057 231 R HN 0.382 nan 8.270 nan 0.000 0.455 232 L N 5.729 126.366 121.223 -0.976 0.000 2.774 232 L HA 0.044 4.384 4.340 -0.000 0.000 0.279 232 L C -0.610 175.950 176.870 -0.517 0.000 1.137 232 L CA 1.137 55.536 54.840 -0.735 0.000 1.021 232 L CB -0.117 41.450 42.059 -0.821 0.000 1.366 232 L HN 0.707 nan 8.230 nan 0.000 0.471 233 T N 3.005 117.347 114.554 -0.354 0.000 2.902 233 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 233 T C -0.476 174.000 174.700 -0.373 0.000 1.048 233 T CA -0.205 61.687 62.100 -0.348 0.000 0.941 233 T CB 1.626 70.373 68.868 -0.202 0.000 1.432 233 T HN 0.504 nan 8.240 nan 0.000 0.586 234 V N 1.052 120.732 119.914 -0.390 0.000 2.822 234 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 234 V C -1.925 174.012 176.094 -0.261 0.000 1.267 234 V CA -0.820 61.291 62.300 -0.315 0.000 0.933 234 V CB -0.190 31.298 31.823 -0.559 0.000 1.082 234 V HN 0.669 nan 8.190 nan 0.000 0.465 235 F N 3.042 122.892 119.950 -0.167 0.000 2.321 235 F HA 0.788 5.315 4.527 0.000 0.000 0.318 235 F C 1.082 176.831 175.800 -0.085 0.000 1.129 235 F CA -0.373 57.581 58.000 -0.078 0.000 1.074 235 F CB 1.345 40.332 39.000 -0.021 0.000 1.432 235 F HN 0.429 nan 8.300 nan 0.000 0.502 236 T N -0.227 114.454 114.554 0.212 0.000 2.829 236 T HA 0.208 4.558 4.350 -0.000 0.000 0.280 236 T C 0.760 175.536 174.700 0.126 0.000 0.999 236 T CA -0.419 61.763 62.100 0.138 0.000 0.983 236 T CB 1.439 70.407 68.868 0.167 0.000 0.968 236 T HN 0.645 nan 8.240 nan 0.000 0.446 237 E N 2.896 123.148 120.200 0.088 0.000 2.132 237 E HA -0.219 4.131 4.350 -0.000 0.000 0.218 237 E C 1.885 178.519 176.600 0.057 0.000 1.058 237 E CA 2.807 59.240 56.400 0.055 0.000 0.882 237 E CB -0.504 29.228 29.700 0.053 0.000 0.774 237 E HN 0.531 nan 8.360 nan 0.000 0.467 238 S N -0.036 115.710 115.700 0.076 0.000 2.345 238 S HA -0.101 4.369 4.470 -0.000 0.000 0.220 238 S C 2.028 176.687 174.600 0.097 0.000 1.031 238 S CA 1.126 59.370 58.200 0.073 0.000 0.996 238 S CB -0.775 62.470 63.200 0.075 0.000 0.882 238 S HN 0.588 nan 8.310 nan 0.000 0.445 239 A N 1.753 124.655 122.820 0.137 0.000 1.884 239 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 239 A C 2.107 179.831 177.584 0.232 0.000 1.197 239 A CA 1.701 53.855 52.037 0.195 0.000 0.637 239 A CB -1.113 18.030 19.000 0.238 0.000 0.827 239 A HN 0.466 nan 8.150 nan 0.000 0.450 240 L N -1.235 120.106 121.223 0.197 0.000 2.197 240 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 240 L C 2.734 179.608 176.870 0.008 0.000 1.095 240 L CA 1.284 56.137 54.840 0.021 0.000 0.764 240 L CB -0.249 41.734 42.059 -0.126 0.000 0.897 240 L HN 0.498 nan 8.230 nan 0.000 0.436 241 A N -1.086 121.761 122.820 0.044 0.000 1.878 241 A HA -0.140 4.180 4.320 -0.000 0.000 0.213 241 A C 2.095 179.718 177.584 0.065 0.000 1.192 241 A CA 0.917 52.975 52.037 0.035 0.000 0.619 241 A CB -0.348 18.669 19.000 0.028 0.000 0.837 241 A HN 0.415 nan 8.150 nan 0.000 0.446 242 E N -0.055 120.198 120.200 0.088 0.000 2.085 242 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 242 E C 2.030 178.694 176.600 0.106 0.000 0.994 242 E CA 1.323 57.777 56.400 0.089 0.000 0.801 242 E CB -0.280 29.476 29.700 0.093 0.000 0.743 242 E HN 0.349 nan 8.360 nan 0.000 0.453 243 V N 1.602 121.610 119.914 0.158 0.000 2.231 243 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 243 V C 2.434 178.606 176.094 0.130 0.000 1.058 243 V CA 2.056 64.466 62.300 0.184 0.000 1.022 243 V CB -0.926 31.086 31.823 0.315 0.000 0.640 243 V HN 0.371 nan 8.190 nan 0.000 0.445 244 A N -0.829 122.070 122.820 0.133 0.000 2.067 244 A HA -0.300 4.019 4.320 -0.000 0.000 0.224 244 A C 1.825 179.446 177.584 0.062 0.000 1.172 244 A CA 2.246 54.343 52.037 0.100 0.000 0.662 244 A CB -0.491 18.551 19.000 0.069 0.000 0.814 244 A HN 0.739 nan 8.150 nan 0.000 0.468 245 E N -0.867 119.365 120.200 0.055 0.000 2.496 245 E HA 0.116 4.466 4.350 -0.000 0.000 0.202 245 E C 0.083 176.703 176.600 0.033 0.000 1.021 245 E CA -0.427 55.996 56.400 0.038 0.000 1.015 245 E CB 0.387 30.107 29.700 0.034 0.000 1.102 245 E HN 0.366 nan 8.360 nan 0.000 0.452 246 R N 0.000 120.520 120.500 0.034 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.115 56.100 0.025 0.000 0.921 246 R CB 0.000 30.318 30.300 0.030 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535