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 2a1l_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLIKEFRVVL PCSVQEYQVG QLYSVAEASK NETGGGEGIE VLKNEPYEND DATA SEQUENCE GEKGQYTHKI YHLKSKVPAF VRMIAPEGSL VFHEKAWNAY PYCRTIVTNE DATA SEQUENCE YMKDDFFIKI ETWHKPDLGT LENVHGLDPN TWKTVEIVHI DIADRSQVEP DATA SEQUENCE ADYKADEDPA LFQSVKTKRG PLGPNWKKEL ANTPXCPKMC AYKLVTIKFK DATA SEQUENCE WWGLQSKVEN FIQKQEKRIF TNLHRQLFCW IDKWIDLTME DIRRMEDETQ DATA SEQUENCE KELETMRKKG SVRGTSAADA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.106 176.094 0.020 0.000 1.182 2 V CA 0.000 62.300 62.300 0.001 0.000 1.235 2 V CB 0.000 31.838 31.823 0.025 0.000 1.184 3 L N 6.771 128.007 121.223 0.021 0.000 2.438 3 L HA 0.765 5.104 4.340 -0.002 0.000 0.270 3 L C -1.101 175.794 176.870 0.042 0.000 0.972 3 L CA -0.083 54.773 54.840 0.026 0.000 0.831 3 L CB 1.793 43.869 42.059 0.029 0.000 1.273 3 L HN 0.648 nan 8.230 nan 0.000 0.405 4 I N 4.688 125.272 120.570 0.025 0.000 2.406 4 I HA 0.500 4.669 4.170 -0.002 0.000 0.290 4 I C -0.459 175.640 176.117 -0.030 0.000 0.999 4 I CA -0.685 60.636 61.300 0.034 0.000 1.124 4 I CB 1.654 39.682 38.000 0.047 0.000 1.289 4 I HN 0.509 nan 8.210 nan 0.000 0.441 5 K N 4.707 125.095 120.400 -0.021 0.000 2.469 5 K HA 0.447 4.766 4.320 -0.002 0.000 0.254 5 K C -1.230 175.279 176.600 -0.151 0.000 0.939 5 K CA -0.837 55.338 56.287 -0.187 0.000 0.812 5 K CB 3.163 35.455 32.500 -0.347 0.000 1.301 5 K HN 0.524 nan 8.250 nan 0.000 0.433 6 E N 2.735 122.791 120.200 -0.241 0.000 2.155 6 E HA 0.294 4.643 4.350 -0.002 0.000 0.264 6 E C -1.422 175.054 176.600 -0.207 0.000 0.886 6 E CA -0.610 55.776 56.400 -0.023 0.000 0.752 6 E CB 0.684 30.524 29.700 0.234 0.000 1.133 6 E HN 0.274 nan 8.360 nan 0.000 0.414 7 F N 3.306 123.306 119.950 0.084 0.000 2.410 7 F HA 0.429 4.955 4.527 -0.001 0.000 0.349 7 F C 0.553 176.310 175.800 -0.072 0.000 1.117 7 F CA -0.694 57.326 58.000 0.034 0.000 1.104 7 F CB 1.202 40.313 39.000 0.185 0.000 1.122 7 F HN 0.229 nan 8.300 nan 0.000 0.483 8 R N 2.746 123.238 120.500 -0.014 0.000 2.265 8 R HA 0.585 4.924 4.340 -0.002 0.000 0.328 8 R C -1.439 174.790 176.300 -0.118 0.000 0.969 8 R CA -0.732 55.262 56.100 -0.176 0.000 0.832 8 R CB 1.690 31.841 30.300 -0.249 0.000 1.139 8 R HN 0.397 nan 8.270 nan 0.000 0.457 9 V N 4.297 124.084 119.914 -0.212 0.000 2.313 9 V HA 0.230 4.349 4.120 -0.002 0.000 0.278 9 V C 0.229 176.234 176.094 -0.148 0.000 1.017 9 V CA -0.887 61.299 62.300 -0.190 0.000 0.823 9 V CB 1.408 32.965 31.823 -0.443 0.000 1.010 9 V HN 0.435 nan 8.190 nan 0.000 0.443 10 V N 6.965 126.870 119.914 -0.014 0.000 2.546 10 V HA 0.490 4.609 4.120 -0.002 0.000 0.284 10 V C 0.030 176.286 176.094 0.269 0.000 1.050 10 V CA -0.136 62.197 62.300 0.055 0.000 0.981 10 V CB 1.411 33.229 31.823 -0.008 0.000 0.990 10 V HN 0.664 nan 8.190 nan 0.000 0.474 11 L N 6.278 127.650 121.223 0.249 0.000 2.371 11 L HA 0.543 4.882 4.340 -0.002 0.000 0.262 11 L C -2.360 174.715 176.870 0.342 0.000 1.006 11 L CA -1.619 53.401 54.840 0.299 0.000 0.818 11 L CB 3.123 45.331 42.059 0.248 0.000 1.354 11 L HN 0.392 nan 8.230 nan 0.000 0.415 12 P HA 0.142 nan 4.420 nan 0.000 0.212 12 P C -0.898 176.590 177.300 0.312 0.000 1.816 12 P CA -0.144 63.137 63.100 0.302 0.000 0.944 12 P CB -0.093 31.714 31.700 0.178 0.000 1.896 13 C N -1.372 118.117 119.300 0.314 0.000 3.311 13 C HA 0.760 5.219 4.460 -0.002 0.000 0.325 13 C C 0.387 175.553 174.990 0.293 0.000 1.352 13 C CA -0.752 58.467 59.018 0.336 0.000 1.308 13 C CB 1.595 29.626 27.740 0.484 0.000 1.619 13 C HN 0.365 nan 8.230 nan 0.000 0.469 14 S N 0.962 116.830 115.700 0.280 0.000 2.645 14 S HA 0.460 4.929 4.470 -0.002 0.000 0.266 14 S C 0.846 175.629 174.600 0.304 0.000 1.258 14 S CA -0.052 58.297 58.200 0.247 0.000 0.990 14 S CB 1.028 64.352 63.200 0.206 0.000 0.967 14 S HN 1.220 nan 8.310 nan 0.000 0.556 15 V N 1.585 121.671 119.914 0.286 0.000 2.407 15 V HA -0.161 3.958 4.120 -0.002 0.000 0.248 15 V C 2.683 179.050 176.094 0.455 0.000 1.055 15 V CA 2.002 64.528 62.300 0.377 0.000 1.049 15 V CB -1.221 30.778 31.823 0.293 0.000 0.662 15 V HN 0.795 nan 8.190 nan 0.000 0.455 16 Q N 0.149 120.140 119.800 0.318 0.000 2.020 16 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 16 Q C 2.211 178.323 176.000 0.187 0.000 0.982 16 Q CA 1.871 57.821 55.803 0.245 0.000 0.838 16 Q CB -0.344 28.504 28.738 0.183 0.000 0.899 16 Q HN 0.685 nan 8.270 nan 0.000 0.423 17 E N -0.665 119.680 120.200 0.243 0.000 2.077 17 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 17 E C 1.710 178.448 176.600 0.230 0.000 0.989 17 E CA 1.067 57.646 56.400 0.297 0.000 0.800 17 E CB -0.264 29.679 29.700 0.405 0.000 0.746 17 E HN 0.367 nan 8.360 nan 0.000 0.452 18 Y N 1.992 122.360 120.300 0.112 0.000 2.274 18 Y HA -0.282 4.267 4.550 -0.001 0.000 0.290 18 Y C 2.474 178.185 175.900 -0.316 0.000 1.145 18 Y CA 1.979 60.055 58.100 -0.040 0.000 1.203 18 Y CB -0.096 38.460 38.460 0.160 0.000 0.984 18 Y HN 0.013 nan 8.280 nan 0.000 0.533 19 Q N -0.588 118.936 119.800 -0.459 0.000 2.096 19 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 19 Q C 1.980 177.618 176.000 -0.602 0.000 0.982 19 Q CA 2.457 57.675 55.803 -0.974 0.000 0.850 19 Q CB -0.207 27.961 28.738 -0.950 0.000 0.901 19 Q HN 0.433 nan 8.270 nan 0.000 0.422 20 V N -0.069 119.618 119.914 -0.377 0.000 2.346 20 V HA -0.086 4.033 4.120 -0.002 0.000 0.244 20 V C 2.319 178.132 176.094 -0.468 0.000 1.037 20 V CA 1.620 63.763 62.300 -0.262 0.000 1.029 20 V CB -1.017 30.785 31.823 -0.035 0.000 0.663 20 V HN 0.607 nan 8.190 nan 0.000 0.454 21 G N -0.713 107.559 108.800 -0.879 0.000 2.440 21 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.218 21 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.218 21 G C 1.534 175.725 174.900 -1.183 0.000 1.154 21 G CA 1.162 45.124 45.100 -1.897 0.000 0.767 21 G HN 0.536 nan 8.290 nan 0.000 0.552 22 Q N -0.115 119.018 119.800 -1.113 0.000 2.050 22 Q HA -0.056 4.283 4.340 -0.002 0.000 0.202 22 Q C 2.595 178.313 176.000 -0.470 0.000 0.980 22 Q CA 1.189 56.471 55.803 -0.868 0.000 0.840 22 Q CB -0.256 27.872 28.738 -1.016 0.000 0.898 22 Q HN 0.512 nan 8.270 nan 0.000 0.424 23 L N -0.332 120.644 121.223 -0.413 0.000 2.046 23 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 23 L C 2.534 179.288 176.870 -0.193 0.000 1.077 23 L CA 1.537 56.227 54.840 -0.250 0.000 0.747 23 L CB -0.733 41.197 42.059 -0.215 0.000 0.896 23 L HN 0.356 nan 8.230 nan 0.000 0.432 24 Y N 0.650 120.768 120.300 -0.303 0.000 2.145 24 Y HA -0.288 4.261 4.550 -0.001 0.000 0.286 24 Y C 2.797 178.622 175.900 -0.124 0.000 1.145 24 Y CA 2.012 59.994 58.100 -0.197 0.000 1.148 24 Y CB -0.121 38.233 38.460 -0.177 0.000 0.981 24 Y HN 0.059 nan 8.280 nan 0.000 0.507 25 S N -0.599 115.122 115.700 0.035 0.000 2.368 25 S HA -0.175 4.294 4.470 -0.002 0.000 0.224 25 S C 2.073 176.715 174.600 0.070 0.000 1.029 25 S CA 1.311 59.646 58.200 0.225 0.000 0.988 25 S CB -0.650 62.601 63.200 0.084 0.000 0.838 25 S HN 0.337 nan 8.310 nan 0.000 0.462 26 V N 2.027 121.895 119.914 -0.076 0.000 2.407 26 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 26 V C 2.628 178.670 176.094 -0.088 0.000 1.055 26 V CA 1.656 63.920 62.300 -0.061 0.000 1.049 26 V CB -1.160 30.616 31.823 -0.079 0.000 0.662 26 V HN 0.538 nan 8.190 nan 0.000 0.455 27 A N -0.602 122.116 122.820 -0.171 0.000 1.902 27 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 27 A C 2.226 179.667 177.584 -0.238 0.000 1.181 27 A CA 1.684 53.590 52.037 -0.218 0.000 0.623 27 A CB -0.385 18.440 19.000 -0.292 0.000 0.818 27 A HN 0.506 nan 8.150 nan 0.000 0.443 28 E N -0.235 119.776 120.200 -0.314 0.000 2.107 28 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 28 E C 2.334 178.886 176.600 -0.081 0.000 0.982 28 E CA 1.127 57.330 56.400 -0.329 0.000 0.809 28 E CB -0.546 28.741 29.700 -0.689 0.000 0.756 28 E HN 0.554 nan 8.360 nan 0.000 0.459 29 A N 0.891 123.766 122.820 0.093 0.000 1.969 29 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 29 A C 2.467 180.081 177.584 0.050 0.000 1.169 29 A CA 1.586 53.712 52.037 0.149 0.000 0.635 29 A CB -0.374 18.714 19.000 0.148 0.000 0.810 29 A HN 0.146 nan 8.150 nan 0.000 0.445 30 S N -0.152 115.544 115.700 -0.006 0.000 2.368 30 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 30 S C 1.908 176.480 174.600 -0.047 0.000 1.030 30 S CA 1.550 59.729 58.200 -0.034 0.000 0.999 30 S CB -0.198 62.950 63.200 -0.088 0.000 0.844 30 S HN 0.643 nan 8.310 nan 0.000 0.459 31 K N 1.252 121.610 120.400 -0.070 0.000 2.148 31 K HA 0.058 4.377 4.320 -0.002 0.000 0.204 31 K C 1.323 177.897 176.600 -0.043 0.000 1.050 31 K CA 0.880 57.123 56.287 -0.074 0.000 0.942 31 K CB -0.197 32.236 32.500 -0.111 0.000 0.724 31 K HN 0.192 nan 8.250 nan 0.000 0.446 32 N N 1.066 119.756 118.700 -0.017 0.000 2.512 32 N HA -0.091 4.648 4.740 -0.002 0.000 0.183 32 N C 0.938 176.459 175.510 0.019 0.000 1.073 32 N CA 0.858 53.914 53.050 0.010 0.000 0.911 32 N CB 0.214 38.735 38.487 0.056 0.000 0.964 32 N HN 0.209 nan 8.380 nan 0.000 0.447 33 E N -0.454 119.757 120.200 0.019 0.000 2.489 33 E HA 0.124 4.473 4.350 -0.002 0.000 0.204 33 E C -0.115 176.499 176.600 0.023 0.000 1.006 33 E CA 0.218 56.638 56.400 0.033 0.000 0.936 33 E CB 0.481 30.218 29.700 0.061 0.000 1.002 33 E HN 0.083 nan 8.360 nan 0.000 0.488 34 T N 0.781 115.334 114.554 -0.001 0.000 2.795 34 T HA 0.662 5.011 4.350 -0.002 0.000 0.282 34 T C 0.140 174.828 174.700 -0.020 0.000 0.980 34 T CA -0.218 61.876 62.100 -0.011 0.000 1.012 34 T CB 1.783 70.631 68.868 -0.033 0.000 0.936 34 T HN 0.201 nan 8.240 nan 0.000 0.457 35 G N 0.360 109.148 108.800 -0.020 0.000 2.347 35 G HA2 0.448 4.407 3.960 -0.002 0.000 0.303 35 G HA3 0.448 4.407 3.960 -0.002 0.000 0.303 35 G C 0.283 175.168 174.900 -0.025 0.000 1.481 35 G CA 0.156 45.240 45.100 -0.027 0.000 0.914 35 G HN 1.176 nan 8.290 nan 0.000 0.638 36 G N -1.059 107.723 108.800 -0.030 0.000 2.341 36 G HA2 0.314 4.273 3.960 -0.002 0.000 0.292 36 G HA3 0.314 4.273 3.960 -0.002 0.000 0.292 36 G C 2.092 176.972 174.900 -0.034 0.000 1.021 36 G CA 1.573 46.657 45.100 -0.028 0.000 0.905 36 G HN 2.928 nan 8.290 nan 0.000 0.508 37 G N -1.806 106.959 108.800 -0.059 0.000 2.225 37 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.254 37 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.254 37 G C 0.151 175.003 174.900 -0.080 0.000 0.988 37 G CA 0.992 46.040 45.100 -0.087 0.000 0.625 37 G HN 1.015 nan 8.290 nan 0.000 0.527 38 E N -0.367 119.822 120.200 -0.018 0.000 2.263 38 E HA 0.631 4.980 4.350 -0.002 0.000 0.264 38 E C 0.505 177.140 176.600 0.060 0.000 0.923 38 E CA -0.190 56.245 56.400 0.058 0.000 0.802 38 E CB 2.065 31.806 29.700 0.069 0.000 1.228 38 E HN 1.265 nan 8.360 nan 0.000 0.417 39 G N 0.605 109.483 108.800 0.130 0.000 2.302 39 G HA2 0.046 4.005 3.960 -0.002 0.000 0.276 39 G HA3 0.046 4.005 3.960 -0.002 0.000 0.276 39 G C -1.663 173.280 174.900 0.072 0.000 1.316 39 G CA -1.037 44.113 45.100 0.083 0.000 0.988 39 G HN 0.278 nan 8.290 nan 0.000 0.479 40 I N 1.155 121.693 120.570 -0.054 0.000 2.392 40 I HA 0.600 4.769 4.170 -0.002 0.000 0.295 40 I C 0.258 176.294 176.117 -0.136 0.000 0.985 40 I CA -0.514 60.653 61.300 -0.222 0.000 1.221 40 I CB 1.844 39.639 38.000 -0.341 0.000 1.366 40 I HN 0.613 nan 8.210 nan 0.000 0.467 41 E N 5.125 125.227 120.200 -0.162 0.000 2.191 41 E HA 0.542 4.891 4.350 -0.002 0.000 0.263 41 E C -1.705 174.788 176.600 -0.179 0.000 0.881 41 E CA -0.624 55.713 56.400 -0.105 0.000 0.757 41 E CB 1.650 31.361 29.700 0.017 0.000 1.147 41 E HN 0.367 nan 8.360 nan 0.000 0.414 42 V N 6.779 126.600 119.914 -0.154 0.000 2.383 42 V HA 0.163 4.282 4.120 -0.002 0.000 0.275 42 V C 1.016 177.021 176.094 -0.149 0.000 1.036 42 V CA -0.194 62.010 62.300 -0.160 0.000 0.889 42 V CB 1.179 32.921 31.823 -0.135 0.000 0.985 42 V HN 0.827 nan 8.190 nan 0.000 0.459 43 L N 3.131 124.239 121.223 -0.191 0.000 2.316 43 L HA 0.344 4.683 4.340 -0.002 0.000 0.207 43 L C 0.816 177.637 176.870 -0.082 0.000 1.070 43 L CA 0.717 55.448 54.840 -0.181 0.000 0.820 43 L CB 0.105 41.932 42.059 -0.385 0.000 0.992 43 L HN 0.507 nan 8.230 nan 0.000 0.466 44 K N 0.423 120.784 120.400 -0.065 0.000 2.527 44 K HA 0.351 4.670 4.320 -0.002 0.000 0.260 44 K C -1.289 175.265 176.600 -0.076 0.000 0.937 44 K CA -0.578 55.706 56.287 -0.005 0.000 0.826 44 K CB 2.416 34.998 32.500 0.136 0.000 1.359 44 K HN -0.222 nan 8.250 nan 0.000 0.434 45 N N 2.585 121.271 118.700 -0.024 0.000 2.827 45 N HA 0.057 4.796 4.740 -0.002 0.000 0.240 45 N C -1.974 173.552 175.510 0.027 0.000 1.352 45 N CA -0.359 52.667 53.050 -0.039 0.000 0.760 45 N CB 0.738 39.189 38.487 -0.060 0.000 1.426 45 N HN 0.673 nan 8.380 nan 0.000 0.561 46 E N 0.845 121.103 120.200 0.096 0.000 2.429 46 E HA 0.659 5.008 4.350 -0.002 0.000 0.276 46 E C -3.086 173.612 176.600 0.164 0.000 0.953 46 E CA -2.262 54.211 56.400 0.120 0.000 0.787 46 E CB 2.192 31.977 29.700 0.143 0.000 1.307 46 E HN 0.084 nan 8.360 nan 0.000 0.458 47 P HA 0.182 nan 4.420 nan 0.000 0.274 47 P C -1.380 176.014 177.300 0.155 0.000 1.246 47 P CA -0.016 63.118 63.100 0.058 0.000 0.795 47 P CB 0.112 31.818 31.700 0.010 0.000 1.006 48 Y N -2.115 118.253 120.300 0.113 0.000 2.705 48 Y HA 0.661 5.210 4.550 -0.002 0.000 0.332 48 Y C -1.058 174.904 175.900 0.104 0.000 1.221 48 Y CA -1.270 56.895 58.100 0.109 0.000 1.059 48 Y CB 1.278 39.828 38.460 0.149 0.000 1.298 48 Y HN 0.362 nan 8.280 nan 0.000 0.459 49 E N 1.964 122.416 120.200 0.419 0.000 3.286 49 E HA 0.112 4.461 4.350 -0.002 0.000 0.309 49 E C -1.502 175.258 176.600 0.266 0.000 1.174 49 E CA -0.340 56.224 56.400 0.274 0.000 0.984 49 E CB 0.236 30.005 29.700 0.115 0.000 1.401 49 E HN 0.661 nan 8.360 nan 0.000 0.388 50 N N 2.952 121.867 118.700 0.358 0.000 2.470 50 N HA -0.008 4.731 4.740 -0.002 0.000 0.268 50 N C 0.322 175.893 175.510 0.102 0.000 1.136 50 N CA 0.870 54.006 53.050 0.144 0.000 0.961 50 N CB 0.752 39.252 38.487 0.020 0.000 1.067 50 N HN 0.681 nan 8.380 nan 0.000 0.468 51 D N 2.587 123.018 120.400 0.052 0.000 3.417 51 D HA -0.248 4.391 4.640 -0.002 0.000 0.163 51 D C 0.363 176.694 176.300 0.052 0.000 1.070 51 D CA 2.097 56.117 54.000 0.034 0.000 1.047 51 D CB -1.036 39.771 40.800 0.011 0.000 0.514 51 D HN 0.705 nan 8.370 nan 0.000 0.532 52 G N 1.133 109.960 108.800 0.044 0.000 3.591 52 G HA2 0.307 4.266 3.960 -0.002 0.000 0.282 52 G HA3 0.307 4.266 3.960 -0.002 0.000 0.282 52 G C 0.165 175.105 174.900 0.067 0.000 1.238 52 G CA 0.554 45.682 45.100 0.048 0.000 0.993 52 G HN 0.433 nan 8.290 nan 0.000 0.542 53 E N 0.676 120.940 120.200 0.106 0.000 2.234 53 E HA 0.440 4.789 4.350 -0.002 0.000 0.266 53 E C -0.646 176.052 176.600 0.164 0.000 0.877 53 E CA -0.691 55.797 56.400 0.146 0.000 0.758 53 E CB 1.389 31.206 29.700 0.195 0.000 1.170 53 E HN 0.041 nan 8.360 nan 0.000 0.415 54 K N 1.918 122.350 120.400 0.054 0.000 2.156 54 K HA 0.784 5.103 4.320 -0.002 0.000 0.254 54 K C -0.272 176.145 176.600 -0.305 0.000 0.950 54 K CA -0.720 55.498 56.287 -0.116 0.000 0.849 54 K CB 2.092 34.557 32.500 -0.059 0.000 1.100 54 K HN 0.650 nan 8.250 nan 0.000 0.434 55 G N 0.629 108.952 108.800 -0.794 0.000 2.340 55 G HA2 0.178 4.137 3.960 -0.002 0.000 0.299 55 G HA3 0.178 4.137 3.960 -0.002 0.000 0.299 55 G C -2.054 172.429 174.900 -0.695 0.000 1.291 55 G CA -0.621 44.066 45.100 -0.688 0.000 0.841 55 G HN 0.373 nan 8.290 nan 0.000 0.500 56 Q N -0.640 119.083 119.800 -0.129 0.000 2.316 56 Q HA 0.666 5.005 4.340 -0.002 0.000 0.264 56 Q C -1.677 174.548 176.000 0.375 0.000 0.987 56 Q CA -0.805 55.053 55.803 0.092 0.000 0.852 56 Q CB 1.445 30.207 28.738 0.041 0.000 1.287 56 Q HN 0.649 nan 8.270 nan 0.000 0.448 57 Y N 2.565 123.028 120.300 0.271 0.000 2.360 57 Y HA 0.677 5.226 4.550 -0.002 0.000 0.337 57 Y C -0.926 174.930 175.900 -0.074 0.000 1.039 57 Y CA -0.387 57.733 58.100 0.032 0.000 1.109 57 Y CB 1.410 39.856 38.460 -0.024 0.000 1.201 57 Y HN 0.680 nan 8.280 nan 0.000 0.458 58 T N 2.869 116.852 114.554 -0.952 0.000 2.893 58 T HA 0.367 4.716 4.350 -0.002 0.000 0.293 58 T C -1.641 172.518 174.700 -0.902 0.000 1.027 58 T CA -0.766 60.907 62.100 -0.711 0.000 0.988 58 T CB 1.297 69.966 68.868 -0.332 0.000 1.043 58 T HN 0.899 nan 8.240 nan 0.000 0.461 59 H N 1.297 119.997 119.070 -0.617 0.000 2.823 59 H HA 0.569 5.124 4.556 -0.001 0.000 0.332 59 H C -1.036 174.171 175.328 -0.202 0.000 0.980 59 H CA -0.889 54.940 56.048 -0.364 0.000 1.286 59 H CB 0.879 30.540 29.762 -0.168 0.000 1.541 59 H HN 0.587 nan 8.280 nan 0.000 0.521 60 K N 5.061 125.522 120.400 0.102 0.000 2.443 60 K HA 0.489 4.808 4.320 -0.002 0.000 0.251 60 K C -1.133 175.404 176.600 -0.104 0.000 0.972 60 K CA -0.905 55.313 56.287 -0.115 0.000 0.833 60 K CB 2.838 35.213 32.500 -0.209 0.000 1.317 60 K HN 0.401 nan 8.250 nan 0.000 0.441 61 I N 1.934 122.333 120.570 -0.284 0.000 2.498 61 I HA 0.312 4.481 4.170 -0.002 0.000 0.290 61 I C -1.265 174.649 176.117 -0.339 0.000 1.032 61 I CA -0.942 60.167 61.300 -0.318 0.000 1.073 61 I CB 1.210 38.915 38.000 -0.491 0.000 1.251 61 I HN 0.443 nan 8.210 nan 0.000 0.426 62 Y N 4.097 124.310 120.300 -0.144 0.000 2.328 62 Y HA 0.370 4.919 4.550 -0.001 0.000 0.337 62 Y C 0.222 176.053 175.900 -0.114 0.000 1.008 62 Y CA -0.528 57.543 58.100 -0.049 0.000 1.129 62 Y CB 0.833 39.326 38.460 0.055 0.000 1.185 62 Y HN 0.391 nan 8.280 nan 0.000 0.476 63 H N 6.096 125.285 119.070 0.199 0.000 2.641 63 H HA 0.315 4.870 4.556 -0.001 0.000 0.295 63 H C -0.259 175.165 175.328 0.160 0.000 1.070 63 H CA -0.181 55.956 56.048 0.147 0.000 1.257 63 H CB 0.910 30.705 29.762 0.054 0.000 1.393 63 H HN 0.716 nan 8.280 nan 0.000 0.464 64 L N 3.061 124.446 121.223 0.271 0.000 3.154 64 L HA 0.179 4.518 4.340 -0.002 0.000 0.266 64 L C 1.636 178.579 176.870 0.122 0.000 1.300 64 L CA -0.163 54.786 54.840 0.183 0.000 1.028 64 L CB 0.264 42.410 42.059 0.145 0.000 1.412 64 L HN 0.320 nan 8.230 nan 0.000 0.564 65 K N 1.182 121.648 120.400 0.110 0.000 2.001 65 K HA -0.232 4.087 4.320 -0.002 0.000 0.223 65 K C 2.076 178.688 176.600 0.019 0.000 1.055 65 K CA 2.357 58.678 56.287 0.056 0.000 0.965 65 K CB -0.224 32.303 32.500 0.045 0.000 0.730 65 K HN 0.423 nan 8.250 nan 0.000 0.449 66 S N 0.135 115.846 115.700 0.019 0.000 2.593 66 S HA 0.091 4.560 4.470 -0.002 0.000 0.217 66 S C 1.350 175.950 174.600 0.000 0.000 0.966 66 S CA 0.266 58.467 58.200 0.002 0.000 0.914 66 S CB 0.207 63.410 63.200 0.005 0.000 0.776 66 S HN 0.169 nan 8.310 nan 0.000 0.523 67 K N 1.200 121.607 120.400 0.012 0.000 2.361 67 K HA 0.165 4.484 4.320 -0.002 0.000 0.196 67 K C 0.738 177.333 176.600 -0.008 0.000 1.039 67 K CA 0.463 56.755 56.287 0.009 0.000 1.001 67 K CB 0.260 32.775 32.500 0.024 0.000 0.795 67 K HN 0.526 nan 8.250 nan 0.000 0.495 68 V N 0.170 120.060 119.914 -0.040 0.000 3.036 68 V HA 0.327 4.446 4.120 -0.002 0.000 0.308 68 V C -2.442 173.550 176.094 -0.169 0.000 1.070 68 V CA -2.398 59.836 62.300 -0.109 0.000 1.056 68 V CB 0.817 32.534 31.823 -0.176 0.000 1.084 68 V HN -0.064 nan 8.190 nan 0.000 0.471 69 P HA 0.216 nan 4.420 nan 0.000 0.274 69 P C 0.662 177.777 177.300 -0.309 0.000 1.237 69 P CA 0.256 63.192 63.100 -0.274 0.000 0.793 69 P CB 1.242 32.743 31.700 -0.332 0.000 0.977 70 A N 2.973 125.710 122.820 -0.137 0.000 1.927 70 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 70 A C 1.893 179.410 177.584 -0.113 0.000 1.185 70 A CA 2.212 54.192 52.037 -0.094 0.000 0.639 70 A CB -1.897 17.091 19.000 -0.020 0.000 0.820 70 A HN 0.698 nan 8.150 nan 0.000 0.451 71 F N -0.155 119.693 119.950 -0.170 0.000 2.333 71 F HA -0.039 4.487 4.527 -0.001 0.000 0.300 71 F C 1.662 177.329 175.800 -0.222 0.000 1.083 71 F CA 1.362 59.250 58.000 -0.187 0.000 1.395 71 F CB -0.768 38.102 39.000 -0.217 0.000 1.056 71 F HN -0.021 nan 8.300 nan 0.000 0.529 72 V N 0.978 120.278 119.914 -1.023 0.000 2.488 72 V HA -0.110 4.009 4.120 -0.002 0.000 0.246 72 V C 2.603 178.477 176.094 -0.366 0.000 1.046 72 V CA 1.622 63.422 62.300 -0.833 0.000 1.053 72 V CB -0.653 30.625 31.823 -0.908 0.000 0.679 72 V HN 0.302 nan 8.190 nan 0.000 0.458 73 R N -0.414 119.925 120.500 -0.268 0.000 2.148 73 R HA -0.110 4.229 4.340 -0.002 0.000 0.227 73 R C 2.295 178.544 176.300 -0.086 0.000 1.103 73 R CA 1.656 57.674 56.100 -0.137 0.000 0.983 73 R CB -0.297 29.943 30.300 -0.100 0.000 0.874 73 R HN 0.532 nan 8.270 nan 0.000 0.451 74 M N 0.980 120.533 119.600 -0.079 0.000 2.132 74 M HA -0.101 4.378 4.480 -0.002 0.000 0.263 74 M C 2.043 178.352 176.300 0.016 0.000 1.065 74 M CA 1.726 57.017 55.300 -0.016 0.000 1.122 74 M CB 0.035 32.645 32.600 0.016 0.000 1.365 74 M HN 0.190 nan 8.290 nan 0.000 0.411 75 I N -1.466 119.100 120.570 -0.008 0.000 3.228 75 I HA 0.334 4.503 4.170 -0.002 0.000 0.279 75 I C 0.788 176.989 176.117 0.139 0.000 1.221 75 I CA -0.130 61.216 61.300 0.077 0.000 1.458 75 I CB -0.437 37.516 38.000 -0.079 0.000 1.105 75 I HN 0.153 nan 8.210 nan 0.000 0.445 76 A N 4.031 126.864 122.820 0.021 0.000 2.362 76 A HA 0.551 4.870 4.320 -0.002 0.000 0.276 76 A C -2.162 175.390 177.584 -0.054 0.000 1.153 76 A CA -1.330 50.718 52.037 0.019 0.000 0.813 76 A CB -0.558 18.424 19.000 -0.030 0.000 1.081 76 A HN 0.229 nan 8.150 nan 0.000 0.507 77 P HA 0.039 nan 4.420 nan 0.000 0.270 77 P C -0.232 176.984 177.300 -0.141 0.000 1.223 77 P CA -0.230 62.751 63.100 -0.198 0.000 0.785 77 P CB 0.478 31.929 31.700 -0.415 0.000 0.923 78 E N 0.383 120.527 120.200 -0.094 0.000 2.417 78 E HA 0.248 4.597 4.350 -0.002 0.000 0.261 78 E C 1.028 177.591 176.600 -0.061 0.000 1.000 78 E CA 0.615 56.978 56.400 -0.061 0.000 0.919 78 E CB -0.702 28.974 29.700 -0.039 0.000 0.955 78 E HN 0.772 nan 8.360 nan 0.000 0.455 79 G N 3.059 111.834 108.800 -0.042 0.000 2.176 79 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.253 79 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.253 79 G C 0.731 175.606 174.900 -0.041 0.000 0.979 79 G CA 0.615 45.700 45.100 -0.025 0.000 0.641 79 G HN 0.774 nan 8.290 nan 0.000 0.530 80 S N -0.669 114.981 115.700 -0.083 0.000 2.556 80 S HA 0.399 4.868 4.470 -0.002 0.000 0.216 80 S C 1.286 175.775 174.600 -0.185 0.000 0.970 80 S CA 0.160 58.295 58.200 -0.109 0.000 0.912 80 S CB 0.050 63.157 63.200 -0.154 0.000 0.790 80 S HN 0.446 nan 8.310 nan 0.000 0.504 81 L N 2.739 123.885 121.223 -0.129 0.000 2.672 81 L HA 0.394 4.733 4.340 -0.002 0.000 0.238 81 L C -0.834 175.942 176.870 -0.157 0.000 1.392 81 L CA -0.374 54.392 54.840 -0.122 0.000 1.238 81 L CB 0.042 42.151 42.059 0.082 0.000 1.548 81 L HN 0.164 nan 8.230 nan 0.000 0.423 82 V N 0.320 119.945 119.914 -0.482 0.000 2.540 82 V HA 0.501 4.620 4.120 -0.002 0.000 0.302 82 V C -0.553 175.197 176.094 -0.573 0.000 1.035 82 V CA -0.441 61.667 62.300 -0.321 0.000 0.873 82 V CB 2.127 33.852 31.823 -0.164 0.000 0.992 82 V HN 0.104 nan 8.190 nan 0.000 0.428 83 F N 2.710 122.696 119.950 0.059 0.000 2.539 83 F HA 0.531 5.057 4.527 -0.002 0.000 0.318 83 F C 0.275 176.193 175.800 0.197 0.000 1.135 83 F CA -0.649 57.477 58.000 0.210 0.000 0.915 83 F CB 1.454 40.578 39.000 0.207 0.000 1.176 83 F HN 0.427 nan 8.300 nan 0.000 0.440 84 H N 2.201 121.494 119.070 0.372 0.000 2.527 84 H HA 0.242 4.797 4.556 -0.002 0.000 0.321 84 H C -0.649 174.871 175.328 0.319 0.000 1.087 84 H CA -0.284 55.968 56.048 0.340 0.000 1.337 84 H CB 1.961 31.905 29.762 0.302 0.000 1.440 84 H HN 0.647 nan 8.280 nan 0.000 0.490 85 E N 3.928 124.351 120.200 0.372 0.000 2.182 85 E HA 0.211 4.560 4.350 -0.002 0.000 0.258 85 E C -1.106 175.537 176.600 0.072 0.000 0.879 85 E CA -0.765 55.791 56.400 0.260 0.000 0.754 85 E CB 0.770 30.693 29.700 0.372 0.000 1.162 85 E HN 0.510 nan 8.360 nan 0.000 0.419 86 K N 2.391 122.769 120.400 -0.037 0.000 2.206 86 K HA 0.652 4.971 4.320 -0.002 0.000 0.264 86 K C -1.080 175.297 176.600 -0.371 0.000 0.967 86 K CA -0.715 55.363 56.287 -0.349 0.000 0.844 86 K CB 1.990 34.301 32.500 -0.314 0.000 1.099 86 K HN 0.445 nan 8.250 nan 0.000 0.441 87 A N 3.407 125.866 122.820 -0.603 0.000 2.374 87 A HA 0.486 4.805 4.320 -0.002 0.000 0.305 87 A C -1.546 175.857 177.584 -0.302 0.000 1.053 87 A CA -0.743 51.136 52.037 -0.263 0.000 0.726 87 A CB 0.903 19.847 19.000 -0.094 0.000 1.229 87 A HN 0.749 nan 8.150 nan 0.000 0.431 88 W N 3.354 124.738 121.300 0.141 0.000 2.309 88 W HA 0.197 4.856 4.660 -0.001 0.000 0.332 88 W C 0.021 176.712 176.519 0.286 0.000 0.962 88 W CA -0.909 56.590 57.345 0.256 0.000 1.497 88 W CB 1.051 30.542 29.460 0.052 0.000 1.308 88 W HN 0.764 nan 8.180 nan 0.000 0.384 89 N N 2.574 121.526 118.700 0.420 0.000 2.439 89 N HA 0.250 4.989 4.740 -0.002 0.000 0.243 89 N C -0.135 175.547 175.510 0.286 0.000 1.088 89 N CA 0.146 53.362 53.050 0.277 0.000 0.940 89 N CB 1.044 39.632 38.487 0.168 0.000 1.180 89 N HN 0.301 nan 8.380 nan 0.000 0.505 90 A N 4.760 127.753 122.820 0.288 0.000 3.213 90 A HA 0.119 4.438 4.320 -0.002 0.000 0.308 90 A C -0.218 177.496 177.584 0.216 0.000 1.177 90 A CA -0.660 51.520 52.037 0.238 0.000 1.010 90 A CB -0.632 18.546 19.000 0.297 0.000 1.092 90 A HN 0.697 nan 8.150 nan 0.000 0.583 91 Y N 1.819 122.175 120.300 0.093 0.000 3.119 91 Y HA -0.055 4.494 4.550 -0.002 0.000 0.348 91 Y C -0.771 175.213 175.900 0.140 0.000 1.267 91 Y CA 0.297 58.447 58.100 0.083 0.000 1.578 91 Y CB 0.692 39.155 38.460 0.006 0.000 1.198 91 Y HN 0.461 nan 8.280 nan 0.000 0.615 92 P HA -0.098 nan 4.420 nan 0.000 0.247 92 P C -0.998 176.263 177.300 -0.063 0.000 1.225 92 P CA 0.927 63.629 63.100 -0.664 0.000 0.768 92 P CB -0.211 31.358 31.700 -0.217 0.000 1.020 93 Y N 0.293 120.459 120.300 -0.223 0.000 2.429 93 Y HA 0.521 5.070 4.550 -0.002 0.000 0.342 93 Y C -0.870 174.965 175.900 -0.109 0.000 1.004 93 Y CA -1.095 56.726 58.100 -0.464 0.000 1.075 93 Y CB 1.386 39.265 38.460 -0.968 0.000 1.214 93 Y HN -0.057 nan 8.280 nan 0.000 0.455 94 C N 6.983 125.751 119.300 -0.887 0.000 2.888 94 C HA 0.752 5.211 4.460 -0.002 0.000 0.308 94 C C -1.444 173.197 174.990 -0.583 0.000 1.213 94 C CA -0.738 58.033 59.018 -0.412 0.000 1.461 94 C CB 1.337 29.070 27.740 -0.013 0.000 1.934 94 C HN 1.024 nan 8.230 nan 0.000 0.474 95 R N 3.153 123.574 120.500 -0.131 0.000 2.483 95 R HA 0.654 4.993 4.340 -0.002 0.000 0.303 95 R C -1.085 175.360 176.300 0.243 0.000 0.987 95 R CA 0.015 56.128 56.100 0.022 0.000 0.881 95 R CB 1.723 32.096 30.300 0.123 0.000 1.177 95 R HN 0.857 nan 8.270 nan 0.000 0.451 96 T N 5.144 119.798 114.554 0.167 0.000 2.863 96 T HA 0.566 4.915 4.350 -0.002 0.000 0.285 96 T C -0.494 174.319 174.700 0.188 0.000 1.009 96 T CA -0.493 61.720 62.100 0.189 0.000 0.989 96 T CB 1.196 70.139 68.868 0.126 0.000 1.004 96 T HN 0.410 nan 8.240 nan 0.000 0.455 97 I N 2.208 122.903 120.570 0.209 0.000 2.534 97 I HA 0.461 4.630 4.170 -0.002 0.000 0.288 97 I C -0.920 175.296 176.117 0.165 0.000 1.077 97 I CA -1.097 60.303 61.300 0.166 0.000 1.051 97 I CB 2.245 40.346 38.000 0.168 0.000 1.234 97 I HN 0.260 nan 8.210 nan 0.000 0.425 98 V N 4.573 124.578 119.914 0.151 0.000 2.459 98 V HA 0.642 4.761 4.120 -0.002 0.000 0.295 98 V C 0.198 176.419 176.094 0.212 0.000 1.029 98 V CA -0.293 62.137 62.300 0.217 0.000 0.874 98 V CB 1.898 33.844 31.823 0.205 0.000 0.985 98 V HN 0.919 nan 8.190 nan 0.000 0.438 99 T N 0.830 115.613 114.554 0.381 0.000 2.864 99 T HA 0.573 4.922 4.350 -0.002 0.000 0.289 99 T C -0.870 174.225 174.700 0.659 0.000 1.082 99 T CA -0.897 61.460 62.100 0.428 0.000 1.009 99 T CB 2.289 71.311 68.868 0.257 0.000 1.234 99 T HN 0.580 nan 8.240 nan 0.000 0.526 100 N N -0.119 118.949 118.700 0.614 0.000 2.397 100 N HA 0.138 4.877 4.740 -0.002 0.000 0.291 100 N C 0.525 176.180 175.510 0.242 0.000 1.065 100 N CA -0.428 52.836 53.050 0.356 0.000 0.884 100 N CB 2.231 40.877 38.487 0.264 0.000 1.551 100 N HN 0.673 nan 8.380 nan 0.000 0.487 101 E N 2.068 122.359 120.200 0.153 0.000 2.070 101 E HA -0.234 4.115 4.350 -0.002 0.000 0.197 101 E C 1.021 177.707 176.600 0.144 0.000 1.004 101 E CA 1.573 58.044 56.400 0.117 0.000 0.805 101 E CB -0.291 29.467 29.700 0.097 0.000 0.744 101 E HN 0.711 nan 8.360 nan 0.000 0.451 102 Y N 0.730 121.057 120.300 0.046 0.000 2.242 102 Y HA -0.133 4.416 4.550 -0.002 0.000 0.291 102 Y C 2.141 178.089 175.900 0.079 0.000 1.137 102 Y CA 1.294 59.424 58.100 0.051 0.000 1.181 102 Y CB -0.034 38.452 38.460 0.044 0.000 0.989 102 Y HN -0.073 nan 8.280 nan 0.000 0.527 103 M N 0.452 120.065 119.600 0.022 0.000 2.492 103 M HA -0.028 4.451 4.480 -0.002 0.000 0.262 103 M C 0.989 177.299 176.300 0.017 0.000 1.090 103 M CA 0.856 56.150 55.300 -0.010 0.000 1.110 103 M CB -0.760 32.001 32.600 0.268 0.000 1.407 103 M HN 0.242 nan 8.290 nan 0.000 0.470 104 K N 0.680 121.116 120.400 0.059 0.000 1.824 104 K HA -0.271 4.048 4.320 -0.002 0.000 0.120 104 K C 0.684 177.352 176.600 0.112 0.000 1.268 104 K CA 2.128 58.450 56.287 0.059 0.000 0.420 104 K CB -1.530 30.960 32.500 -0.016 0.000 0.586 104 K HN 0.459 nan 8.250 nan 0.000 0.907 105 D N 1.122 121.566 120.400 0.073 0.000 2.363 105 D HA -0.084 4.555 4.640 -0.002 0.000 0.220 105 D C 0.464 176.842 176.300 0.130 0.000 0.994 105 D CA 0.941 55.006 54.000 0.108 0.000 0.890 105 D CB -0.118 40.723 40.800 0.067 0.000 0.906 105 D HN 0.275 nan 8.370 nan 0.000 0.530 106 D N -0.257 120.195 120.400 0.087 0.000 2.340 106 D HA 0.062 4.701 4.640 -0.002 0.000 0.220 106 D C -0.364 176.012 176.300 0.126 0.000 1.039 106 D CA 0.136 54.167 54.000 0.052 0.000 0.866 106 D CB 0.105 40.874 40.800 -0.052 0.000 0.913 106 D HN 0.245 nan 8.370 nan 0.000 0.523 107 F N 1.750 121.751 119.950 0.084 0.000 2.581 107 F HA 0.482 5.008 4.527 -0.002 0.000 0.311 107 F C -1.932 174.044 175.800 0.293 0.000 1.113 107 F CA -1.400 56.696 58.000 0.159 0.000 0.935 107 F CB 1.260 40.443 39.000 0.305 0.000 1.232 107 F HN -0.181 nan 8.300 nan 0.000 0.445 108 F N 5.133 124.487 119.950 -0.993 0.000 2.708 108 F HA 0.691 5.217 4.527 -0.002 0.000 0.309 108 F C -2.434 173.004 175.800 -0.604 0.000 1.120 108 F CA -1.951 55.502 58.000 -0.912 0.000 0.978 108 F CB 0.757 39.571 39.000 -0.310 0.000 1.283 108 F HN 0.373 nan 8.300 nan 0.000 0.439 109 I N 3.218 123.759 120.570 -0.049 0.000 2.411 109 I HA 0.403 4.572 4.170 -0.002 0.000 0.284 109 I C -0.892 175.354 176.117 0.215 0.000 1.012 109 I CA -0.691 60.678 61.300 0.114 0.000 1.119 109 I CB 1.979 40.017 38.000 0.064 0.000 1.261 109 I HN 0.702 nan 8.210 nan 0.000 0.448 110 K N 7.114 127.684 120.400 0.282 0.000 2.274 110 K HA 0.690 5.009 4.320 -0.002 0.000 0.262 110 K C -1.415 175.274 176.600 0.148 0.000 0.961 110 K CA -0.534 55.851 56.287 0.164 0.000 0.833 110 K CB 1.297 33.852 32.500 0.091 0.000 1.102 110 K HN 0.471 nan 8.250 nan 0.000 0.436 111 I N 3.705 124.347 120.570 0.121 0.000 2.410 111 I HA 0.236 4.405 4.170 -0.002 0.000 0.286 111 I C -0.795 175.339 176.117 0.030 0.000 1.009 111 I CA -0.301 61.068 61.300 0.114 0.000 1.111 111 I CB 1.919 40.018 38.000 0.165 0.000 1.262 111 I HN 0.545 nan 8.210 nan 0.000 0.443 112 E N 4.671 124.849 120.200 -0.036 0.000 2.165 112 E HA 0.606 4.955 4.350 -0.002 0.000 0.266 112 E C -1.005 175.570 176.600 -0.042 0.000 0.889 112 E CA -0.710 55.622 56.400 -0.113 0.000 0.756 112 E CB 1.960 31.622 29.700 -0.063 0.000 1.131 112 E HN 0.446 nan 8.360 nan 0.000 0.411 113 T N 2.186 116.645 114.554 -0.159 0.000 2.841 113 T HA 0.369 4.718 4.350 -0.002 0.000 0.283 113 T C -1.131 173.427 174.700 -0.236 0.000 1.000 113 T CA -0.665 61.385 62.100 -0.083 0.000 0.977 113 T CB 0.761 69.522 68.868 -0.178 0.000 0.979 113 T HN 0.342 nan 8.240 nan 0.000 0.446 114 W N 1.920 123.187 121.300 -0.054 0.000 2.587 114 W HA 0.447 5.106 4.660 -0.001 0.000 0.324 114 W C -0.313 176.091 176.519 -0.192 0.000 1.040 114 W CA -0.722 56.582 57.345 -0.069 0.000 1.222 114 W CB 1.083 30.420 29.460 -0.204 0.000 1.381 114 W HN 0.694 nan 8.180 nan 0.000 0.483 115 H N 3.146 122.386 119.070 0.284 0.000 2.541 115 H HA 0.380 4.935 4.556 -0.002 0.000 0.316 115 H C -0.158 175.264 175.328 0.157 0.000 1.043 115 H CA -0.668 55.463 56.048 0.137 0.000 1.232 115 H CB 0.789 30.524 29.762 -0.046 0.000 1.406 115 H HN -0.103 nan 8.280 nan 0.000 0.469 116 K N 3.492 124.052 120.400 0.266 0.000 2.328 116 K HA 0.309 4.628 4.320 -0.002 0.000 0.246 116 K C -2.612 174.083 176.600 0.160 0.000 0.955 116 K CA -2.572 53.823 56.287 0.180 0.000 0.817 116 K CB 1.893 34.478 32.500 0.142 0.000 1.208 116 K HN 0.391 nan 8.250 nan 0.000 0.432 117 P HA 0.087 nan 4.420 nan 0.000 0.220 117 P C -1.175 176.174 177.300 0.082 0.000 1.806 117 P CA -0.005 63.156 63.100 0.102 0.000 0.976 117 P CB -0.148 31.604 31.700 0.086 0.000 1.952 118 D N -0.129 120.327 120.400 0.093 0.000 2.895 118 D HA 0.248 4.887 4.640 -0.002 0.000 0.320 118 D C -0.274 176.056 176.300 0.049 0.000 1.249 118 D CA -0.782 53.261 54.000 0.071 0.000 0.997 118 D CB 0.389 41.240 40.800 0.085 0.000 1.430 118 D HN -0.092 nan 8.370 nan 0.000 0.558 119 L N -0.088 121.148 121.223 0.022 0.000 3.141 119 L HA 0.574 4.913 4.340 -0.002 0.000 0.263 119 L C 0.753 177.597 176.870 -0.044 0.000 1.312 119 L CA -0.207 54.611 54.840 -0.036 0.000 1.012 119 L CB 0.393 42.403 42.059 -0.082 0.000 1.408 119 L HN 0.911 nan 8.230 nan 0.000 0.559 120 G N 0.769 109.550 108.800 -0.032 0.000 2.272 120 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.280 120 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.280 120 G C 0.730 175.721 174.900 0.151 0.000 1.067 120 G CA 0.793 45.856 45.100 -0.061 0.000 0.902 120 G HN 0.524 nan 8.290 nan 0.000 0.500 121 T N -2.424 112.247 114.554 0.196 0.000 2.990 121 T HA 0.454 4.803 4.350 -0.002 0.000 0.250 121 T C 1.356 176.158 174.700 0.170 0.000 1.041 121 T CA 0.148 62.340 62.100 0.152 0.000 1.010 121 T CB 0.188 69.096 68.868 0.067 0.000 1.003 121 T HN 0.489 nan 8.240 nan 0.000 0.499 122 L N 2.377 123.727 121.223 0.211 0.000 2.485 122 L HA 0.329 4.668 4.340 -0.002 0.000 0.275 122 L C 0.161 177.047 176.870 0.027 0.000 1.207 122 L CA 0.042 54.885 54.840 0.005 0.000 0.855 122 L CB 0.289 42.192 42.059 -0.260 0.000 1.114 122 L HN 0.257 nan 8.230 nan 0.000 0.485 123 E N 3.114 123.265 120.200 -0.082 0.000 2.176 123 E HA 0.132 4.481 4.350 -0.002 0.000 0.267 123 E C -0.296 176.032 176.600 -0.452 0.000 0.893 123 E CA -0.575 55.784 56.400 -0.070 0.000 0.761 123 E CB 1.437 31.178 29.700 0.068 0.000 1.133 123 E HN 0.530 nan 8.360 nan 0.000 0.409 124 N N 1.758 119.872 118.700 -0.975 0.000 2.758 124 N HA -0.186 4.553 4.740 -0.002 0.000 0.248 124 N C 0.542 175.584 175.510 -0.779 0.000 1.076 124 N CA 0.764 52.850 53.050 -1.606 0.000 0.696 124 N CB -1.347 36.183 38.487 -1.594 0.000 0.979 124 N HN 0.361 nan 8.380 nan 0.000 0.550 125 V N 0.337 119.873 119.914 -0.631 0.000 2.546 125 V HA -0.205 3.914 4.120 -0.002 0.000 0.254 125 V C 1.762 177.551 176.094 -0.509 0.000 1.076 125 V CA 2.123 64.037 62.300 -0.644 0.000 1.087 125 V CB -0.457 30.832 31.823 -0.891 0.000 0.674 125 V HN 0.600 nan 8.190 nan 0.000 0.470 126 H N 0.035 119.008 119.070 -0.160 0.000 2.547 126 H HA 0.216 4.771 4.556 -0.002 0.000 0.266 126 H C 1.773 177.090 175.328 -0.019 0.000 0.988 126 H CA 0.592 56.697 56.048 0.094 0.000 1.147 126 H CB -0.268 29.602 29.762 0.180 0.000 1.365 126 H HN 0.596 nan 8.280 nan 0.000 0.589 127 G N 1.765 110.489 108.800 -0.127 0.000 2.356 127 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.296 127 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.296 127 G C 0.381 175.263 174.900 -0.031 0.000 1.022 127 G CA 0.168 45.194 45.100 -0.124 0.000 0.961 127 G HN 0.289 nan 8.290 nan 0.000 0.510 128 L N -0.653 120.574 121.223 0.006 0.000 2.476 128 L HA 0.257 4.596 4.340 -0.002 0.000 0.255 128 L C 1.126 178.057 176.870 0.101 0.000 1.218 128 L CA -0.394 54.514 54.840 0.114 0.000 0.819 128 L CB 0.287 42.501 42.059 0.259 0.000 1.119 128 L HN 0.359 nan 8.230 nan 0.000 0.485 129 D N 1.165 121.635 120.400 0.117 0.000 2.531 129 D HA -0.018 4.621 4.640 -0.002 0.000 0.239 129 D C -1.735 174.655 176.300 0.150 0.000 1.144 129 D CA -0.827 53.233 54.000 0.100 0.000 0.869 129 D CB 1.084 41.937 40.800 0.089 0.000 1.160 129 D HN 0.152 nan 8.370 nan 0.000 0.484 130 P HA -0.215 nan 4.420 nan 0.000 0.217 130 P C 0.775 178.183 177.300 0.180 0.000 1.158 130 P CA 1.301 64.494 63.100 0.155 0.000 0.887 130 P CB 0.116 31.868 31.700 0.086 0.000 0.792 131 N N -1.708 117.062 118.700 0.117 0.000 2.216 131 N HA -0.064 4.675 4.740 -0.002 0.000 0.183 131 N C 1.620 177.180 175.510 0.083 0.000 1.017 131 N CA 1.460 54.561 53.050 0.085 0.000 0.861 131 N CB -0.906 37.615 38.487 0.057 0.000 0.986 131 N HN 0.201 nan 8.380 nan 0.000 0.428 132 T N 0.872 115.493 114.554 0.112 0.000 2.777 132 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 132 T C 1.478 176.249 174.700 0.118 0.000 1.040 132 T CA 0.496 62.657 62.100 0.102 0.000 1.141 132 T CB -0.316 68.626 68.868 0.123 0.000 0.868 132 T HN 0.448 nan 8.240 nan 0.000 0.444 133 W N 2.561 123.876 121.300 0.025 0.000 2.325 133 W HA -0.152 4.507 4.660 -0.002 0.000 0.299 133 W C 1.462 177.990 176.519 0.016 0.000 1.215 133 W CA 1.118 58.478 57.345 0.025 0.000 1.244 133 W CB -0.153 29.323 29.460 0.028 0.000 1.140 133 W HN 0.249 nan 8.180 nan 0.000 0.523 134 K N -0.363 119.961 120.400 -0.126 0.000 2.515 134 K HA -0.105 4.214 4.320 -0.002 0.000 0.196 134 K C 1.672 178.133 176.600 -0.233 0.000 1.038 134 K CA 1.609 57.771 56.287 -0.209 0.000 0.967 134 K CB -0.187 32.289 32.500 -0.040 0.000 0.780 134 K HN 0.178 nan 8.250 nan 0.000 0.483 135 T N -2.827 111.605 114.554 -0.204 0.000 3.054 135 T HA 0.161 4.510 4.350 -0.002 0.000 0.255 135 T C 0.428 174.996 174.700 -0.220 0.000 1.035 135 T CA -0.464 61.538 62.100 -0.163 0.000 0.941 135 T CB 0.177 68.998 68.868 -0.078 0.000 1.026 135 T HN -0.252 nan 8.240 nan 0.000 0.533 136 V N 2.519 122.205 119.914 -0.380 0.000 2.432 136 V HA 0.336 4.455 4.120 -0.002 0.000 0.275 136 V C 0.320 176.143 176.094 -0.451 0.000 1.043 136 V CA -1.058 60.998 62.300 -0.408 0.000 0.925 136 V CB 1.134 32.634 31.823 -0.538 0.000 0.985 136 V HN 0.544 nan 8.190 nan 0.000 0.466 137 E N 5.336 125.349 120.200 -0.311 0.000 2.316 137 E HA 0.251 4.600 4.350 -0.002 0.000 0.275 137 E C -0.906 175.491 176.600 -0.339 0.000 1.029 137 E CA -0.692 55.534 56.400 -0.289 0.000 0.871 137 E CB 0.765 30.331 29.700 -0.224 0.000 1.022 137 E HN 0.484 nan 8.360 nan 0.000 0.418 138 I N 5.373 125.760 120.570 -0.304 0.000 2.315 138 I HA 0.195 4.364 4.170 -0.002 0.000 0.291 138 I C -0.388 175.509 176.117 -0.367 0.000 1.006 138 I CA -0.810 60.299 61.300 -0.317 0.000 1.265 138 I CB 0.944 38.803 38.000 -0.235 0.000 1.387 138 I HN 0.333 nan 8.210 nan 0.000 0.475 139 V N 6.200 125.849 119.914 -0.441 0.000 2.357 139 V HA 0.296 4.415 4.120 -0.002 0.000 0.284 139 V C 0.034 175.984 176.094 -0.238 0.000 1.018 139 V CA -0.699 61.417 62.300 -0.307 0.000 0.841 139 V CB 1.263 32.877 31.823 -0.349 0.000 0.991 139 V HN 0.552 nan 8.190 nan 0.000 0.437 140 H N 5.467 124.541 119.070 0.006 0.000 2.705 140 H HA 0.434 4.989 4.556 -0.002 0.000 0.291 140 H C -0.217 175.148 175.328 0.061 0.000 1.085 140 H CA -0.142 55.916 56.048 0.017 0.000 1.357 140 H CB 1.311 31.067 29.762 -0.009 0.000 1.419 140 H HN 0.493 nan 8.280 nan 0.000 0.462 141 I N 3.343 124.015 120.570 0.170 0.000 2.325 141 I HA -0.015 4.154 4.170 -0.002 0.000 0.291 141 I C 0.478 176.693 176.117 0.163 0.000 1.019 141 I CA -0.157 61.243 61.300 0.166 0.000 1.302 141 I CB 0.834 38.930 38.000 0.159 0.000 1.401 141 I HN 0.426 nan 8.210 nan 0.000 0.485 142 D N 7.529 128.036 120.400 0.179 0.000 2.441 142 D HA 0.207 4.846 4.640 -0.002 0.000 0.231 142 D C 0.992 177.414 176.300 0.203 0.000 1.073 142 D CA -0.544 53.604 54.000 0.246 0.000 0.850 142 D CB 1.188 42.123 40.800 0.225 0.000 1.062 142 D HN 0.552 nan 8.370 nan 0.000 0.524 143 I N 0.900 121.571 120.570 0.168 0.000 3.083 143 I HA 0.002 4.171 4.170 -0.002 0.000 0.273 143 I C 1.263 177.359 176.117 -0.035 0.000 1.297 143 I CA 0.650 61.974 61.300 0.040 0.000 1.452 143 I CB 0.045 38.024 38.000 -0.036 0.000 1.078 143 I HN 0.214 nan 8.210 nan 0.000 0.484 144 A N 0.251 123.069 122.820 -0.004 0.000 2.169 144 A HA 0.050 4.369 4.320 -0.002 0.000 0.210 144 A C 0.802 178.437 177.584 0.085 0.000 1.168 144 A CA 0.058 52.070 52.037 -0.041 0.000 0.813 144 A CB -0.178 18.735 19.000 -0.145 0.000 0.861 144 A HN 0.420 nan 8.150 nan 0.000 0.481 145 D N 0.201 120.679 120.400 0.130 0.000 2.344 145 D HA 0.188 4.827 4.640 -0.002 0.000 0.253 145 D C 1.190 177.546 176.300 0.094 0.000 1.255 145 D CA -0.170 53.898 54.000 0.113 0.000 0.894 145 D CB 0.840 41.711 40.800 0.118 0.000 1.067 145 D HN 0.162 nan 8.370 nan 0.000 0.492 146 R N 2.309 122.856 120.500 0.078 0.000 2.152 146 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 146 R C 1.827 178.148 176.300 0.034 0.000 1.117 146 R CA 1.962 58.099 56.100 0.061 0.000 0.981 146 R CB -0.344 29.957 30.300 0.002 0.000 0.870 146 R HN 0.402 nan 8.270 nan 0.000 0.451 147 S N -0.637 115.082 115.700 0.032 0.000 2.447 147 S HA -0.121 4.348 4.470 -0.002 0.000 0.233 147 S C 1.542 176.166 174.600 0.040 0.000 1.006 147 S CA 0.756 58.971 58.200 0.024 0.000 0.957 147 S CB -0.149 63.064 63.200 0.023 0.000 0.773 147 S HN 0.506 nan 8.310 nan 0.000 0.507 148 Q N 0.683 120.520 119.800 0.061 0.000 2.403 148 Q HA 0.250 4.589 4.340 -0.002 0.000 0.203 148 Q C -0.563 175.479 176.000 0.070 0.000 0.932 148 Q CA -0.011 55.833 55.803 0.070 0.000 0.945 148 Q CB 0.396 29.188 28.738 0.090 0.000 1.045 148 Q HN 0.422 nan 8.270 nan 0.000 0.511 149 V N 1.608 121.567 119.914 0.076 0.000 2.472 149 V HA 0.135 4.254 4.120 -0.002 0.000 0.290 149 V C 0.090 176.227 176.094 0.072 0.000 1.037 149 V CA -0.739 61.617 62.300 0.092 0.000 0.908 149 V CB 1.682 33.604 31.823 0.165 0.000 0.985 149 V HN 0.137 nan 8.190 nan 0.000 0.454 150 E N 5.420 125.658 120.200 0.062 0.000 2.290 150 E HA 0.130 4.479 4.350 -0.002 0.000 0.277 150 E C -1.716 174.928 176.600 0.073 0.000 1.035 150 E CA -1.476 54.953 56.400 0.048 0.000 0.873 150 E CB 1.011 30.729 29.700 0.029 0.000 1.029 150 E HN 0.439 nan 8.360 nan 0.000 0.419 151 P HA -0.288 nan 4.420 nan 0.000 0.218 151 P C 1.043 178.399 177.300 0.094 0.000 1.154 151 P CA 1.731 64.870 63.100 0.065 0.000 0.872 151 P CB 0.195 31.911 31.700 0.027 0.000 0.790 152 A N -0.761 122.099 122.820 0.066 0.000 2.015 152 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 152 A C 1.743 179.367 177.584 0.066 0.000 1.163 152 A CA 1.816 53.889 52.037 0.060 0.000 0.646 152 A CB -0.962 18.062 19.000 0.040 0.000 0.806 152 A HN 0.121 nan 8.150 nan 0.000 0.448 153 D N -2.293 118.151 120.400 0.074 0.000 2.346 153 D HA 0.057 4.696 4.640 -0.002 0.000 0.206 153 D C 0.274 176.614 176.300 0.066 0.000 1.001 153 D CA 0.039 54.072 54.000 0.055 0.000 0.871 153 D CB -0.279 40.544 40.800 0.038 0.000 0.943 153 D HN 0.493 nan 8.370 nan 0.000 0.518 154 Y N 2.349 122.655 120.300 0.010 0.000 2.717 154 Y HA -0.003 4.547 4.550 -0.001 0.000 0.330 154 Y C 0.040 175.950 175.900 0.017 0.000 1.217 154 Y CA 0.374 58.482 58.100 0.013 0.000 1.506 154 Y CB 0.250 38.719 38.460 0.016 0.000 1.268 154 Y HN -0.342 nan 8.280 nan 0.000 0.561 155 K N 5.219 125.112 120.400 -0.845 0.000 2.565 155 K HA 0.484 4.803 4.320 -0.002 0.000 0.249 155 K C 0.172 176.270 176.600 -0.836 0.000 0.958 155 K CA -0.202 55.742 56.287 -0.571 0.000 0.806 155 K CB 1.777 34.126 32.500 -0.251 0.000 1.194 155 K HN 0.691 nan 8.250 nan 0.000 0.434 156 A N 2.129 124.642 122.820 -0.511 0.000 2.024 156 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 156 A C 1.406 178.926 177.584 -0.107 0.000 1.164 156 A CA 1.992 53.909 52.037 -0.199 0.000 0.643 156 A CB -0.326 18.726 19.000 0.086 0.000 0.806 156 A HN 0.851 nan 8.150 nan 0.000 0.451 157 D N -0.768 119.569 120.400 -0.106 0.000 2.340 157 D HA -0.017 4.622 4.640 -0.002 0.000 0.220 157 D C 0.648 176.895 176.300 -0.089 0.000 1.039 157 D CA 0.521 54.495 54.000 -0.042 0.000 0.866 157 D CB -0.217 40.578 40.800 -0.009 0.000 0.913 157 D HN 0.581 nan 8.370 nan 0.000 0.523 158 E N -0.091 120.009 120.200 -0.166 0.000 2.812 158 E HA 0.052 4.401 4.350 -0.002 0.000 0.211 158 E C -0.651 175.848 176.600 -0.169 0.000 0.986 158 E CA -0.332 55.949 56.400 -0.198 0.000 1.119 158 E CB 0.599 30.176 29.700 -0.205 0.000 1.046 158 E HN 0.027 nan 8.360 nan 0.000 0.474 159 D N 1.853 122.192 120.400 -0.101 0.000 2.428 159 D HA 0.084 4.723 4.640 -0.002 0.000 0.221 159 D C -1.542 174.832 176.300 0.123 0.000 1.123 159 D CA -2.369 51.641 54.000 0.016 0.000 0.869 159 D CB 1.341 42.196 40.800 0.092 0.000 1.032 159 D HN -0.035 nan 8.370 nan 0.000 0.506 160 P HA -0.087 nan 4.420 nan 0.000 0.228 160 P C 0.786 178.178 177.300 0.153 0.000 1.151 160 P CA 0.437 63.701 63.100 0.273 0.000 0.770 160 P CB 0.271 32.027 31.700 0.094 0.000 0.786 161 A N -0.815 122.058 122.820 0.089 0.000 2.238 161 A HA 0.130 4.449 4.320 -0.002 0.000 0.208 161 A C 1.744 179.393 177.584 0.109 0.000 1.177 161 A CA 0.534 52.610 52.037 0.064 0.000 0.804 161 A CB -0.782 18.260 19.000 0.070 0.000 0.823 161 A HN 0.203 nan 8.150 nan 0.000 0.482 162 L N -1.876 119.443 121.223 0.160 0.000 3.298 162 L HA 0.401 4.740 4.340 -0.002 0.000 0.296 162 L C -0.345 176.645 176.870 0.201 0.000 1.237 162 L CA -0.232 54.699 54.840 0.152 0.000 1.038 162 L CB 0.482 42.630 42.059 0.148 0.000 1.423 162 L HN 0.366 nan 8.230 nan 0.000 0.605 163 F N 1.313 121.311 119.950 0.080 0.000 2.532 163 F HA 0.586 5.112 4.527 -0.002 0.000 0.321 163 F C -0.382 175.454 175.800 0.060 0.000 1.089 163 F CA -0.407 57.624 58.000 0.051 0.000 0.926 163 F CB 1.629 40.644 39.000 0.025 0.000 1.168 163 F HN -0.154 nan 8.300 nan 0.000 0.459 164 Q N 4.079 123.152 119.800 -1.212 0.000 2.323 164 Q HA 0.354 4.693 4.340 -0.002 0.000 0.271 164 Q C -1.327 173.825 176.000 -1.413 0.000 1.048 164 Q CA -0.797 54.426 55.803 -0.966 0.000 0.792 164 Q CB 2.024 30.509 28.738 -0.420 0.000 1.280 164 Q HN 0.797 nan 8.270 nan 0.000 0.441 165 S N 2.343 117.483 115.700 -0.934 0.000 2.531 165 S HA 0.112 4.581 4.470 -0.002 0.000 0.279 165 S C 0.827 175.245 174.600 -0.303 0.000 1.305 165 S CA -0.397 57.495 58.200 -0.514 0.000 1.058 165 S CB 0.922 63.959 63.200 -0.273 0.000 0.899 165 S HN 0.581 nan 8.310 nan 0.000 0.493 166 V N 6.039 125.833 119.914 -0.199 0.000 2.591 166 V HA -0.005 4.114 4.120 -0.002 0.000 0.249 166 V C 2.032 178.061 176.094 -0.108 0.000 1.053 166 V CA 1.458 63.678 62.300 -0.133 0.000 1.068 166 V CB -0.371 31.400 31.823 -0.087 0.000 0.689 166 V HN 0.821 nan 8.190 nan 0.000 0.462 167 K N 0.079 120.409 120.400 -0.116 0.000 2.379 167 K HA 0.030 4.349 4.320 -0.002 0.000 0.194 167 K C 1.705 178.249 176.600 -0.094 0.000 1.031 167 K CA 1.292 57.517 56.287 -0.103 0.000 1.037 167 K CB 0.190 32.616 32.500 -0.123 0.000 0.824 167 K HN 0.654 nan 8.250 nan 0.000 0.516 168 T N -3.356 111.137 114.554 -0.103 0.000 2.969 168 T HA 0.198 4.547 4.350 -0.002 0.000 0.258 168 T C 0.566 175.236 174.700 -0.050 0.000 0.962 168 T CA -0.308 61.752 62.100 -0.066 0.000 0.903 168 T CB 0.333 69.164 68.868 -0.062 0.000 1.177 168 T HN -0.148 nan 8.240 nan 0.000 0.511 169 K N 0.915 121.264 120.400 -0.085 0.000 3.472 169 K HA -0.136 4.183 4.320 -0.002 0.000 0.315 169 K C -0.075 176.496 176.600 -0.048 0.000 1.320 169 K CA 0.507 56.746 56.287 -0.079 0.000 0.962 169 K CB -1.937 30.534 32.500 -0.047 0.000 1.251 169 K HN 0.581 nan 8.250 nan 0.000 0.443 170 R N 0.821 121.312 120.500 -0.016 0.000 2.630 170 R HA 0.138 4.477 4.340 -0.002 0.000 0.286 170 R C 1.268 177.613 176.300 0.074 0.000 1.391 170 R CA 0.498 56.652 56.100 0.089 0.000 1.027 170 R CB -0.152 30.278 30.300 0.217 0.000 1.099 170 R HN 0.356 nan 8.270 nan 0.000 0.525 171 G N 4.022 112.833 108.800 0.019 0.000 2.597 171 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.283 171 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.283 171 G C -1.961 172.968 174.900 0.048 0.000 1.319 171 G CA -0.866 44.219 45.100 -0.023 0.000 1.054 171 G HN 0.325 nan 8.290 nan 0.000 0.583 172 P HA 0.080 nan 4.420 nan 0.000 0.268 172 P C -0.180 177.135 177.300 0.024 0.000 1.204 172 P CA 0.107 63.247 63.100 0.067 0.000 0.768 172 P CB 0.623 32.350 31.700 0.045 0.000 0.842 173 L N 3.188 124.365 121.223 -0.076 0.000 2.407 173 L HA 0.249 4.588 4.340 -0.002 0.000 0.282 173 L C 1.613 178.454 176.870 -0.050 0.000 1.110 173 L CA -0.190 54.507 54.840 -0.239 0.000 0.863 173 L CB -0.155 41.393 42.059 -0.851 0.000 1.207 173 L HN 0.468 nan 8.230 nan 0.000 0.454 174 G N 3.613 112.468 108.800 0.093 0.000 2.621 174 G HA2 0.223 4.182 3.960 -0.002 0.000 0.271 174 G HA3 0.223 4.182 3.960 -0.002 0.000 0.271 174 G C -1.712 173.320 174.900 0.220 0.000 1.236 174 G CA -0.936 44.240 45.100 0.127 0.000 0.958 174 G HN 0.437 nan 8.290 nan 0.000 0.512 175 P HA -0.087 nan 4.420 nan 0.000 0.216 175 P C 1.094 178.479 177.300 0.142 0.000 1.150 175 P CA 1.022 64.213 63.100 0.151 0.000 0.843 175 P CB 0.246 31.995 31.700 0.082 0.000 0.787 176 N N -1.101 117.664 118.700 0.108 0.000 2.321 176 N HA 0.013 4.752 4.740 -0.002 0.000 0.242 176 N C 1.260 176.777 175.510 0.013 0.000 1.141 176 N CA -0.165 52.896 53.050 0.017 0.000 0.864 176 N CB -0.220 38.270 38.487 0.005 0.000 1.100 176 N HN 0.392 nan 8.380 nan 0.000 0.510 177 W N 1.504 122.791 121.300 -0.022 0.000 2.342 177 W HA -0.142 4.517 4.660 -0.002 0.000 0.297 177 W C 1.471 177.974 176.519 -0.027 0.000 1.213 177 W CA 0.531 57.860 57.345 -0.026 0.000 1.251 177 W CB -0.705 28.728 29.460 -0.046 0.000 1.136 177 W HN 0.011 nan 8.180 nan 0.000 0.526 178 K N 1.052 120.793 120.400 -1.100 0.000 1.991 178 K HA -0.207 4.112 4.320 -0.002 0.000 0.212 178 K C 2.327 178.667 176.600 -0.434 0.000 1.049 178 K CA 1.866 57.531 56.287 -1.037 0.000 0.932 178 K CB -0.270 31.607 32.500 -1.037 0.000 0.717 178 K HN -0.196 nan 8.250 nan 0.000 0.441 179 K N 0.961 121.180 120.400 -0.302 0.000 2.103 179 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 179 K C 2.016 178.554 176.600 -0.102 0.000 1.048 179 K CA 1.541 57.728 56.287 -0.167 0.000 0.930 179 K CB -0.126 32.300 32.500 -0.124 0.000 0.716 179 K HN 0.380 nan 8.250 nan 0.000 0.444 180 E N 0.892 121.048 120.200 -0.074 0.000 2.031 180 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 180 E C 2.137 178.738 176.600 0.002 0.000 0.994 180 E CA 0.711 57.106 56.400 -0.009 0.000 0.800 180 E CB -0.158 29.569 29.700 0.045 0.000 0.752 180 E HN 0.166 nan 8.360 nan 0.000 0.447 181 L N 0.660 121.885 121.223 0.004 0.000 2.079 181 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 181 L C 2.442 179.310 176.870 -0.003 0.000 1.081 181 L CA 1.176 56.036 54.840 0.034 0.000 0.752 181 L CB -0.336 41.757 42.059 0.056 0.000 0.896 181 L HN 0.150 nan 8.230 nan 0.000 0.433 182 A N 0.061 122.849 122.820 -0.053 0.000 1.892 182 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 182 A C 1.637 179.209 177.584 -0.020 0.000 1.188 182 A CA 2.107 54.116 52.037 -0.048 0.000 0.631 182 A CB -0.548 18.407 19.000 -0.076 0.000 0.822 182 A HN 0.604 nan 8.150 nan 0.000 0.447 183 N N -0.257 118.433 118.700 -0.016 0.000 2.276 183 N HA 0.049 4.788 4.740 -0.002 0.000 0.212 183 N C -0.654 174.861 175.510 0.009 0.000 1.127 183 N CA 0.338 53.386 53.050 -0.004 0.000 0.834 183 N CB 0.458 38.940 38.487 -0.008 0.000 1.014 183 N HN 0.265 nan 8.380 nan 0.000 0.491 184 T N 2.228 116.793 114.554 0.019 0.000 3.332 184 T HA 0.303 4.652 4.350 -0.002 0.000 0.385 184 T C -2.277 172.446 174.700 0.038 0.000 1.695 184 T CA -1.199 60.921 62.100 0.032 0.000 1.397 184 T CB 1.489 70.386 68.868 0.047 0.000 1.100 184 T HN 0.020 nan 8.240 nan 0.000 0.669 188 P HA 0.425 nan 4.420 nan 0.000 0.272 188 P C -1.337 176.058 177.300 0.159 0.000 1.223 188 P CA 0.220 63.403 63.100 0.139 0.000 0.784 188 P CB 0.620 32.416 31.700 0.160 0.000 0.923 189 K N 1.792 122.281 120.400 0.149 0.000 2.551 189 K HA 0.794 5.113 4.320 -0.002 0.000 0.269 189 K C -0.620 176.063 176.600 0.138 0.000 0.949 189 K CA -0.999 55.377 56.287 0.147 0.000 0.849 189 K CB 2.126 34.687 32.500 0.103 0.000 1.411 189 K HN 0.624 nan 8.250 nan 0.000 0.432 190 M N -0.533 119.144 119.600 0.129 0.000 3.012 190 M HA 0.619 5.098 4.480 -0.002 0.000 0.272 190 M C -2.029 174.298 176.300 0.043 0.000 1.187 190 M CA -0.808 54.556 55.300 0.106 0.000 0.813 190 M CB 2.021 34.703 32.600 0.137 0.000 1.626 190 M HN 0.787 nan 8.290 nan 0.000 0.507 191 C N 1.980 121.286 119.300 0.010 0.000 2.811 191 C HA 0.922 5.381 4.460 -0.002 0.000 0.352 191 C C -0.801 174.090 174.990 -0.165 0.000 1.098 191 C CA 0.262 59.195 59.018 -0.141 0.000 1.295 191 C CB 1.139 28.715 27.740 -0.275 0.000 1.758 191 C HN 1.203 nan 8.230 nan 0.000 0.488 192 A N 4.879 127.528 122.820 -0.286 0.000 2.260 192 A HA 0.671 4.990 4.320 -0.002 0.000 0.308 192 A C -1.317 176.116 177.584 -0.251 0.000 1.254 192 A CA -0.189 51.670 52.037 -0.296 0.000 0.874 192 A CB 0.149 18.926 19.000 -0.372 0.000 1.153 192 A HN 0.857 nan 8.150 nan 0.000 0.527 193 Y N 2.325 122.575 120.300 -0.083 0.000 2.518 193 Y HA 0.276 4.825 4.550 -0.002 0.000 0.344 193 Y C 0.470 176.459 175.900 0.148 0.000 0.982 193 Y CA -0.146 58.003 58.100 0.082 0.000 1.234 193 Y CB 1.046 39.605 38.460 0.166 0.000 1.114 193 Y HN 0.518 nan 8.280 nan 0.000 0.515 194 K N 4.328 124.835 120.400 0.178 0.000 2.292 194 K HA 0.314 4.633 4.320 -0.002 0.000 0.270 194 K C -1.030 175.722 176.600 0.254 0.000 1.062 194 K CA -0.816 55.544 56.287 0.121 0.000 0.916 194 K CB 1.260 33.669 32.500 -0.151 0.000 1.166 194 K HN 0.427 nan 8.250 nan 0.000 0.458 195 L N 4.424 125.705 121.223 0.096 0.000 2.278 195 L HA 0.195 4.534 4.340 -0.002 0.000 0.287 195 L C -0.913 176.034 176.870 0.127 0.000 1.072 195 L CA -0.321 54.543 54.840 0.039 0.000 0.819 195 L CB 1.072 42.918 42.059 -0.355 0.000 1.176 195 L HN 0.276 nan 8.230 nan 0.000 0.435 196 V N 4.325 124.392 119.914 0.256 0.000 2.384 196 V HA 0.472 4.591 4.120 -0.002 0.000 0.287 196 V C 0.044 176.259 176.094 0.202 0.000 1.020 196 V CA -0.482 61.981 62.300 0.273 0.000 0.850 196 V CB 1.532 33.616 31.823 0.434 0.000 0.987 196 V HN 0.806 nan 8.190 nan 0.000 0.436 197 T N 6.588 121.260 114.554 0.197 0.000 2.772 197 T HA 0.607 4.956 4.350 -0.002 0.000 0.288 197 T C -0.394 174.433 174.700 0.211 0.000 0.994 197 T CA -0.276 61.951 62.100 0.212 0.000 0.951 197 T CB 0.737 69.771 68.868 0.278 0.000 0.933 197 T HN 0.293 nan 8.240 nan 0.000 0.447 198 I N 3.181 123.793 120.570 0.070 0.000 2.474 198 I HA 0.544 4.713 4.170 -0.002 0.000 0.294 198 I C 0.054 176.025 176.117 -0.243 0.000 1.005 198 I CA -0.938 60.325 61.300 -0.061 0.000 1.113 198 I CB 1.881 39.904 38.000 0.037 0.000 1.289 198 I HN 0.535 nan 8.210 nan 0.000 0.436 199 K N 5.785 125.870 120.400 -0.524 0.000 2.507 199 K HA 0.447 4.766 4.320 -0.002 0.000 0.251 199 K C -2.136 174.459 176.600 -0.010 0.000 0.943 199 K CA -0.414 55.603 56.287 -0.450 0.000 0.794 199 K CB 2.000 33.872 32.500 -1.047 0.000 1.188 199 K HN 0.437 nan 8.250 nan 0.000 0.428 200 F N 4.773 124.744 119.950 0.035 0.000 2.931 200 F HA 0.299 4.825 4.527 -0.002 0.000 0.375 200 F C -0.872 175.052 175.800 0.207 0.000 1.243 200 F CA -0.661 57.475 58.000 0.227 0.000 1.206 200 F CB 0.834 39.984 39.000 0.250 0.000 1.643 200 F HN 0.403 nan 8.300 nan 0.000 0.593 201 K N 5.002 125.341 120.400 -0.101 0.000 2.338 201 K HA 0.131 4.450 4.320 -0.002 0.000 0.290 201 K C -1.440 175.117 176.600 -0.071 0.000 1.069 201 K CA -0.125 56.138 56.287 -0.041 0.000 0.941 201 K CB 0.451 32.939 32.500 -0.019 0.000 1.023 201 K HN 0.601 nan 8.250 nan 0.000 0.477 202 W N 7.329 128.538 121.300 -0.151 0.000 3.028 202 W HA 0.069 4.728 4.660 -0.002 0.000 0.315 202 W C -1.792 174.784 176.519 0.095 0.000 1.062 202 W CA -1.504 55.802 57.345 -0.064 0.000 1.226 202 W CB -0.008 29.368 29.460 -0.140 0.000 1.100 202 W HN 0.633 nan 8.180 nan 0.000 0.364 203 W N 6.081 127.501 121.300 0.201 0.000 2.435 203 W HA 0.313 4.972 4.660 -0.002 0.000 0.337 203 W C 1.416 178.118 176.519 0.304 0.000 1.300 203 W CA 3.895 61.352 57.345 0.187 0.000 1.298 203 W CB 0.428 29.931 29.460 0.072 0.000 1.217 203 W HN 0.893 nan 8.180 nan 0.000 0.565 204 G N 3.371 111.861 108.800 -0.516 0.000 2.241 204 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.244 204 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.244 204 G C 0.495 175.308 174.900 -0.146 0.000 0.998 204 G CA 0.400 45.238 45.100 -0.435 0.000 0.621 204 G HN 0.634 nan 8.290 nan 0.000 0.519 205 L N 0.038 121.280 121.223 0.031 0.000 3.086 205 L HA 0.339 4.678 4.340 -0.002 0.000 0.274 205 L C 2.161 179.123 176.870 0.154 0.000 1.184 205 L CA 0.743 55.600 54.840 0.028 0.000 1.002 205 L CB 0.263 42.296 42.059 -0.043 0.000 1.383 205 L HN 0.311 nan 8.230 nan 0.000 0.582 206 Q N 0.780 120.697 119.800 0.195 0.000 2.014 206 Q HA -0.229 4.110 4.340 -0.002 0.000 0.207 206 Q C 2.111 178.201 176.000 0.150 0.000 0.993 206 Q CA 2.740 58.691 55.803 0.246 0.000 0.850 206 Q CB 0.033 28.863 28.738 0.152 0.000 0.916 206 Q HN 0.377 nan 8.270 nan 0.000 0.417 207 S N 0.350 116.080 115.700 0.050 0.000 2.359 207 S HA -0.208 4.261 4.470 -0.002 0.000 0.224 207 S C 1.753 176.360 174.600 0.013 0.000 1.035 207 S CA 1.556 59.768 58.200 0.019 0.000 1.018 207 S CB -0.328 62.857 63.200 -0.025 0.000 0.876 207 S HN 0.371 nan 8.310 nan 0.000 0.448 208 K N 0.903 121.288 120.400 -0.026 0.000 2.002 208 K HA -0.089 4.230 4.320 -0.002 0.000 0.209 208 K C 1.944 178.550 176.600 0.010 0.000 1.048 208 K CA 1.496 57.743 56.287 -0.067 0.000 0.930 208 K CB -0.246 32.129 32.500 -0.208 0.000 0.714 208 K HN 0.195 nan 8.250 nan 0.000 0.438 209 V N 1.815 121.738 119.914 0.016 0.000 2.427 209 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 209 V C 2.012 178.148 176.094 0.069 0.000 1.051 209 V CA 1.812 64.094 62.300 -0.029 0.000 1.048 209 V CB -0.411 31.102 31.823 -0.516 0.000 0.666 209 V HN 0.383 nan 8.190 nan 0.000 0.456 210 E N 0.509 120.775 120.200 0.110 0.000 2.072 210 E HA -0.254 4.095 4.350 -0.002 0.000 0.191 210 E C 2.080 178.724 176.600 0.073 0.000 0.985 210 E CA 1.525 57.992 56.400 0.111 0.000 0.801 210 E CB -0.273 29.493 29.700 0.111 0.000 0.750 210 E HN 0.643 nan 8.360 nan 0.000 0.452 211 N N 0.715 119.456 118.700 0.069 0.000 2.188 211 N HA -0.188 4.551 4.740 -0.002 0.000 0.184 211 N C 1.606 177.143 175.510 0.046 0.000 1.018 211 N CA 0.888 53.965 53.050 0.046 0.000 0.858 211 N CB -0.246 38.261 38.487 0.034 0.000 0.989 211 N HN 0.135 nan 8.380 nan 0.000 0.426 212 F N 0.807 120.735 119.950 -0.037 0.000 2.134 212 F HA -0.005 4.521 4.527 -0.002 0.000 0.299 212 F C 1.841 177.599 175.800 -0.070 0.000 1.097 212 F CA 1.324 59.300 58.000 -0.040 0.000 1.264 212 F CB -0.202 38.795 39.000 -0.006 0.000 1.001 212 F HN 0.065 nan 8.300 nan 0.000 0.479 213 I N 0.194 120.649 120.570 -0.191 0.000 2.315 213 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 213 I C 2.365 178.319 176.117 -0.271 0.000 1.117 213 I CA 0.864 61.989 61.300 -0.293 0.000 1.404 213 I CB -0.626 37.349 38.000 -0.040 0.000 1.071 213 I HN 0.255 nan 8.210 nan 0.000 0.419 214 Q N 0.877 120.604 119.800 -0.122 0.000 2.079 214 Q HA -0.231 4.108 4.340 -0.002 0.000 0.200 214 Q C 2.193 178.139 176.000 -0.090 0.000 0.974 214 Q CA 1.369 57.160 55.803 -0.021 0.000 0.840 214 Q CB -0.298 28.494 28.738 0.090 0.000 0.898 214 Q HN 0.484 nan 8.270 nan 0.000 0.430 215 K N 0.386 120.691 120.400 -0.158 0.000 2.057 215 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 215 K C 1.959 178.373 176.600 -0.311 0.000 1.049 215 K CA 1.090 57.273 56.287 -0.175 0.000 0.931 215 K CB 0.242 32.642 32.500 -0.167 0.000 0.714 215 K HN 0.072 nan 8.250 nan 0.000 0.440 216 Q N 0.448 119.945 119.800 -0.504 0.000 2.167 216 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 216 Q C 1.873 177.558 176.000 -0.525 0.000 0.970 216 Q CA 1.042 56.528 55.803 -0.527 0.000 0.855 216 Q CB 0.036 28.349 28.738 -0.709 0.000 0.911 216 Q HN 0.379 nan 8.270 nan 0.000 0.438 217 E N 0.826 120.657 120.200 -0.614 0.000 2.106 217 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 217 E C 1.867 177.671 176.600 -1.326 0.000 0.984 217 E CA 0.690 56.480 56.400 -1.018 0.000 0.806 217 E CB -0.040 29.076 29.700 -0.972 0.000 0.750 217 E HN 0.330 nan 8.360 nan 0.000 0.458 218 K N 1.220 121.122 120.400 -0.830 0.000 2.032 218 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 218 K C 2.308 178.740 176.600 -0.281 0.000 1.048 218 K CA 1.354 57.343 56.287 -0.496 0.000 0.927 218 K CB -0.031 32.477 32.500 0.015 0.000 0.712 218 K HN -0.089 nan 8.250 nan 0.000 0.441 219 R N 0.712 121.059 120.500 -0.255 0.000 2.073 219 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 219 R C 2.272 178.486 176.300 -0.142 0.000 1.134 219 R CA 1.753 57.761 56.100 -0.153 0.000 0.952 219 R CB -0.296 29.909 30.300 -0.160 0.000 0.850 219 R HN 0.281 nan 8.270 nan 0.000 0.433 220 I N 0.065 120.481 120.570 -0.257 0.000 2.315 220 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 220 I C 1.941 178.076 176.117 0.030 0.000 1.117 220 I CA 1.355 62.556 61.300 -0.164 0.000 1.404 220 I CB -0.259 37.584 38.000 -0.263 0.000 1.071 220 I HN 0.208 nan 8.210 nan 0.000 0.419 221 F N 0.423 120.325 119.950 -0.080 0.000 2.186 221 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 221 F C 2.687 178.589 175.800 0.169 0.000 1.090 221 F CA 0.875 58.909 58.000 0.057 0.000 1.307 221 F CB -0.544 38.398 39.000 -0.097 0.000 1.019 221 F HN 0.034 nan 8.300 nan 0.000 0.489 222 T N -0.044 114.650 114.554 0.232 0.000 2.701 222 T HA -0.152 4.197 4.350 -0.002 0.000 0.263 222 T C 1.624 176.396 174.700 0.119 0.000 1.040 222 T CA 1.415 63.615 62.100 0.166 0.000 1.147 222 T CB -0.361 68.566 68.868 0.099 0.000 0.865 222 T HN 0.153 nan 8.240 nan 0.000 0.426 223 N N 1.399 120.134 118.700 0.057 0.000 2.120 223 N HA -0.027 4.712 4.740 -0.002 0.000 0.188 223 N C 1.797 177.276 175.510 -0.053 0.000 1.024 223 N CA 0.625 53.672 53.050 -0.005 0.000 0.852 223 N CB -0.697 37.777 38.487 -0.021 0.000 1.003 223 N HN 0.203 nan 8.380 nan 0.000 0.424 224 L N 0.905 122.119 121.223 -0.015 0.000 2.046 224 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 224 L C 1.696 178.428 176.870 -0.231 0.000 1.077 224 L CA 1.909 56.671 54.840 -0.130 0.000 0.747 224 L CB -0.608 41.391 42.059 -0.100 0.000 0.896 224 L HN 0.179 nan 8.230 nan 0.000 0.432 225 H N -1.349 117.732 119.070 0.018 0.000 2.470 225 H HA 0.086 4.641 4.556 -0.001 0.000 0.289 225 H C 2.273 177.609 175.328 0.013 0.000 1.033 225 H CA 0.975 57.056 56.048 0.056 0.000 1.331 225 H CB 0.047 29.878 29.762 0.114 0.000 1.414 225 H HN 0.258 nan 8.280 nan 0.000 0.545 226 R N 0.384 120.911 120.500 0.045 0.000 2.075 226 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 226 R C 2.020 178.215 176.300 -0.176 0.000 1.126 226 R CA 1.376 57.465 56.100 -0.017 0.000 0.963 226 R CB 0.001 30.281 30.300 -0.033 0.000 0.858 226 R HN 0.471 nan 8.270 nan 0.000 0.435 227 Q N 0.535 120.095 119.800 -0.399 0.000 2.046 227 Q HA -0.135 4.204 4.340 -0.002 0.000 0.200 227 Q C 2.273 177.697 176.000 -0.961 0.000 0.975 227 Q CA 1.155 56.376 55.803 -0.970 0.000 0.836 227 Q CB -0.175 27.766 28.738 -1.329 0.000 0.896 227 Q HN 0.309 nan 8.270 nan 0.000 0.428 228 L N 0.234 121.193 121.223 -0.440 0.000 2.021 228 L HA -0.248 4.091 4.340 -0.002 0.000 0.215 228 L C 2.301 179.364 176.870 0.322 0.000 1.074 228 L CA 1.576 56.426 54.840 0.017 0.000 0.760 228 L CB -0.317 41.758 42.059 0.028 0.000 0.889 228 L HN 0.187 nan 8.230 nan 0.000 0.433 229 F N 0.245 120.238 119.950 0.072 0.000 2.102 229 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 229 F C 2.368 178.111 175.800 -0.094 0.000 1.105 229 F CA 1.819 59.875 58.000 0.093 0.000 1.239 229 F CB -0.741 38.271 39.000 0.020 0.000 0.991 229 F HN 0.166 nan 8.300 nan 0.000 0.474 230 C N -0.593 118.420 119.300 -0.477 0.000 2.449 230 C HA -0.129 4.330 4.460 -0.002 0.000 0.283 230 C C 1.743 176.288 174.990 -0.743 0.000 1.453 230 C CA 0.115 58.470 59.018 -1.105 0.000 1.779 230 C CB -1.832 25.423 27.740 -0.809 0.000 1.779 230 C HN 0.636 nan 8.230 nan 0.000 0.546 231 W N -0.200 120.905 121.300 -0.326 0.000 3.239 231 W HA 0.378 5.037 4.660 -0.001 0.000 0.348 231 W C 1.847 178.138 176.519 -0.380 0.000 1.183 231 W CA -1.236 56.006 57.345 -0.173 0.000 1.819 231 W CB -1.185 28.379 29.460 0.173 0.000 1.091 231 W HN 0.277 nan 8.180 nan 0.000 0.629 232 I N 0.984 121.326 120.570 -0.381 0.000 2.300 232 I HA -0.336 3.833 4.170 -0.002 0.000 0.252 232 I C 1.570 177.104 176.117 -0.971 0.000 1.119 232 I CA 1.799 62.440 61.300 -1.098 0.000 1.384 232 I CB 0.126 37.698 38.000 -0.715 0.000 1.062 232 I HN -0.249 nan 8.210 nan 0.000 0.426 233 D N 0.654 120.782 120.400 -0.453 0.000 2.269 233 D HA -0.126 4.513 4.640 -0.002 0.000 0.208 233 D C 2.014 178.117 176.300 -0.329 0.000 0.963 233 D CA 0.668 54.478 54.000 -0.317 0.000 0.864 233 D CB -0.079 40.648 40.800 -0.122 0.000 0.936 233 D HN 0.365 nan 8.370 nan 0.000 0.505 234 K N 0.366 120.541 120.400 -0.376 0.000 2.116 234 K HA -0.037 4.282 4.320 -0.002 0.000 0.203 234 K C 1.964 178.286 176.600 -0.463 0.000 1.052 234 K CA 0.604 56.678 56.287 -0.356 0.000 0.952 234 K CB -0.076 32.221 32.500 -0.340 0.000 0.729 234 K HN 0.487 nan 8.250 nan 0.000 0.446 235 W N -0.652 120.312 121.300 -0.561 0.000 2.975 235 W HA 0.226 4.885 4.660 -0.002 0.000 0.316 235 W C 1.189 177.584 176.519 -0.207 0.000 1.131 235 W CA -0.473 56.581 57.345 -0.485 0.000 1.624 235 W CB -0.696 28.386 29.460 -0.629 0.000 1.038 235 W HN -0.213 nan 8.180 nan 0.000 0.571 236 I N 3.143 123.417 120.570 -0.493 0.000 2.335 236 I HA -0.245 3.924 4.170 -0.002 0.000 0.251 236 I C 1.116 177.193 176.117 -0.067 0.000 1.129 236 I CA 1.910 63.016 61.300 -0.323 0.000 1.402 236 I CB -0.353 37.365 38.000 -0.471 0.000 1.069 236 I HN -0.220 nan 8.210 nan 0.000 0.424 237 D N 0.102 120.455 120.400 -0.077 0.000 2.342 237 D HA 0.210 4.849 4.640 -0.002 0.000 0.221 237 D C 0.384 176.690 176.300 0.010 0.000 1.101 237 D CA 0.152 54.135 54.000 -0.028 0.000 0.837 237 D CB -0.009 40.763 40.800 -0.047 0.000 0.938 237 D HN 0.252 nan 8.370 nan 0.000 0.508 238 L N 0.623 121.873 121.223 0.045 0.000 2.399 238 L HA 0.299 4.638 4.340 -0.002 0.000 0.266 238 L C 1.137 178.043 176.870 0.060 0.000 1.114 238 L CA -0.450 54.425 54.840 0.059 0.000 0.804 238 L CB 1.181 43.296 42.059 0.093 0.000 1.146 238 L HN -0.077 nan 8.230 nan 0.000 0.451 239 T N -1.626 112.953 114.554 0.041 0.000 2.944 239 T HA 0.261 4.610 4.350 -0.002 0.000 0.284 239 T C 0.789 175.501 174.700 0.020 0.000 1.010 239 T CA -0.817 61.301 62.100 0.030 0.000 1.025 239 T CB 1.442 70.323 68.868 0.022 0.000 1.079 239 T HN 0.484 nan 8.240 nan 0.000 0.516 240 M N 0.616 120.220 119.600 0.006 0.000 2.202 240 M HA -0.031 4.448 4.480 -0.002 0.000 0.262 240 M C 2.072 178.368 176.300 -0.007 0.000 1.063 240 M CA 1.456 56.749 55.300 -0.012 0.000 1.097 240 M CB -1.039 31.550 32.600 -0.018 0.000 1.382 240 M HN 0.720 nan 8.290 nan 0.000 0.413 241 E N 0.086 120.287 120.200 0.002 0.000 2.110 241 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 241 E C 1.692 178.294 176.600 0.004 0.000 0.988 241 E CA 1.257 57.658 56.400 0.002 0.000 0.804 241 E CB -0.433 29.270 29.700 0.005 0.000 0.745 241 E HN 0.563 nan 8.360 nan 0.000 0.458 242 D N 0.470 120.878 120.400 0.014 0.000 2.144 242 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 242 D C 1.988 178.301 176.300 0.023 0.000 0.978 242 D CA 0.440 54.453 54.000 0.022 0.000 0.833 242 D CB 0.028 40.851 40.800 0.037 0.000 0.961 242 D HN 0.144 nan 8.370 nan 0.000 0.470 243 I N 1.280 121.862 120.570 0.020 0.000 2.179 243 I HA -0.186 3.983 4.170 -0.002 0.000 0.242 243 I C 2.274 178.377 176.117 -0.025 0.000 1.088 243 I CA 0.929 62.230 61.300 0.003 0.000 1.357 243 I CB -0.750 37.238 38.000 -0.020 0.000 1.051 243 I HN -0.041 nan 8.210 nan 0.000 0.409 244 R N 0.565 121.051 120.500 -0.024 0.000 2.152 244 R HA -0.113 4.226 4.340 -0.002 0.000 0.232 244 R C 2.274 178.558 176.300 -0.026 0.000 1.117 244 R CA 0.901 56.984 56.100 -0.028 0.000 0.981 244 R CB -0.742 29.546 30.300 -0.020 0.000 0.870 244 R HN 0.403 nan 8.270 nan 0.000 0.451 245 R N 0.054 120.543 120.500 -0.019 0.000 2.073 245 R HA 0.049 4.388 4.340 -0.002 0.000 0.229 245 R C 2.333 178.615 176.300 -0.031 0.000 1.120 245 R CA 1.270 57.358 56.100 -0.020 0.000 0.967 245 R CB -0.200 30.094 30.300 -0.010 0.000 0.862 245 R HN 0.127 nan 8.270 nan 0.000 0.436 246 M N 0.754 120.335 119.600 -0.032 0.000 2.175 246 M HA -0.165 4.314 4.480 -0.002 0.000 0.264 246 M C 1.268 177.518 176.300 -0.083 0.000 1.063 246 M CA 1.760 57.026 55.300 -0.056 0.000 1.119 246 M CB 0.127 32.697 32.600 -0.050 0.000 1.377 246 M HN 0.098 nan 8.290 nan 0.000 0.415 247 E N 0.245 120.399 120.200 -0.077 0.000 2.150 247 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 247 E C 1.544 178.099 176.600 -0.074 0.000 0.985 247 E CA 1.226 57.574 56.400 -0.087 0.000 0.814 247 E CB -0.113 29.540 29.700 -0.079 0.000 0.752 247 E HN 0.613 nan 8.360 nan 0.000 0.466 248 D N 0.892 121.258 120.400 -0.057 0.000 2.097 248 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 248 D C 1.888 178.155 176.300 -0.054 0.000 0.984 248 D CA 0.842 54.813 54.000 -0.049 0.000 0.826 248 D CB -0.031 40.748 40.800 -0.035 0.000 0.973 248 D HN 0.149 nan 8.370 nan 0.000 0.460 249 E N 0.514 120.679 120.200 -0.057 0.000 2.051 249 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 249 E C 2.201 178.756 176.600 -0.075 0.000 0.991 249 E CA 0.950 57.313 56.400 -0.060 0.000 0.799 249 E CB -0.577 29.087 29.700 -0.060 0.000 0.748 249 E HN 0.235 nan 8.360 nan 0.000 0.449 250 T N 1.796 116.295 114.554 -0.092 0.000 2.720 250 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 250 T C 1.954 176.596 174.700 -0.097 0.000 1.037 250 T CA 1.780 63.815 62.100 -0.109 0.000 1.144 250 T CB -0.253 68.534 68.868 -0.136 0.000 0.864 250 T HN 0.250 nan 8.240 nan 0.000 0.444 251 Q N 0.805 120.551 119.800 -0.090 0.000 2.077 251 Q HA -0.204 4.135 4.340 -0.002 0.000 0.206 251 Q C 2.195 178.150 176.000 -0.075 0.000 0.989 251 Q CA 1.648 57.400 55.803 -0.085 0.000 0.853 251 Q CB -0.056 28.637 28.738 -0.074 0.000 0.907 251 Q HN 0.477 nan 8.270 nan 0.000 0.418 252 K N 0.057 120.417 120.400 -0.066 0.000 2.025 252 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 252 K C 1.987 178.551 176.600 -0.061 0.000 1.049 252 K CA 1.601 57.854 56.287 -0.058 0.000 0.933 252 K CB -0.045 32.426 32.500 -0.049 0.000 0.714 252 K HN 0.329 nan 8.250 nan 0.000 0.438 253 E N 0.932 121.091 120.200 -0.067 0.000 2.204 253 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 253 E C 2.026 178.583 176.600 -0.071 0.000 0.990 253 E CA 0.773 57.132 56.400 -0.069 0.000 0.821 253 E CB -0.100 29.554 29.700 -0.078 0.000 0.750 253 E HN 0.255 nan 8.360 nan 0.000 0.477 254 L N 0.863 122.039 121.223 -0.078 0.000 2.072 254 L HA -0.162 4.177 4.340 -0.002 0.000 0.205 254 L C 2.712 179.538 176.870 -0.072 0.000 1.079 254 L CA 1.130 55.923 54.840 -0.078 0.000 0.752 254 L CB -0.351 41.654 42.059 -0.091 0.000 0.906 254 L HN 0.150 nan 8.230 nan 0.000 0.436 255 E N -0.407 119.751 120.200 -0.070 0.000 2.097 255 E HA -0.295 4.054 4.350 -0.002 0.000 0.196 255 E C 2.111 178.672 176.600 -0.064 0.000 1.000 255 E CA 1.952 58.312 56.400 -0.067 0.000 0.804 255 E CB 0.035 29.700 29.700 -0.059 0.000 0.740 255 E HN 0.357 nan 8.360 nan 0.000 0.454 256 T N -0.553 113.966 114.554 -0.058 0.000 2.851 256 T HA -0.060 4.289 4.350 -0.002 0.000 0.262 256 T C 1.933 176.601 174.700 -0.054 0.000 1.043 256 T CA 1.173 63.241 62.100 -0.053 0.000 1.140 256 T CB -0.083 68.757 68.868 -0.047 0.000 0.872 256 T HN 0.147 nan 8.240 nan 0.000 0.446 257 M N 0.423 119.990 119.600 -0.056 0.000 2.086 257 M HA -0.007 4.472 4.480 -0.002 0.000 0.261 257 M C 2.567 178.834 176.300 -0.055 0.000 1.067 257 M CA 1.793 57.062 55.300 -0.053 0.000 1.116 257 M CB -0.376 32.192 32.600 -0.054 0.000 1.348 257 M HN 0.177 nan 8.290 nan 0.000 0.407 258 R N 0.674 121.135 120.500 -0.066 0.000 2.170 258 R HA -0.155 4.184 4.340 -0.002 0.000 0.242 258 R C 1.887 178.135 176.300 -0.087 0.000 1.145 258 R CA 1.285 57.336 56.100 -0.081 0.000 0.984 258 R CB 0.075 30.309 30.300 -0.110 0.000 0.869 258 R HN 0.221 nan 8.270 nan 0.000 0.455 259 K N 1.019 121.374 120.400 -0.076 0.000 2.044 259 K HA -0.060 4.259 4.320 -0.002 0.000 0.204 259 K C 0.963 177.531 176.600 -0.052 0.000 1.049 259 K CA 1.192 57.438 56.287 -0.068 0.000 0.945 259 K CB -0.080 32.384 32.500 -0.060 0.000 0.724 259 K HN 0.373 nan 8.250 nan 0.000 0.440 260 K N -0.217 120.156 120.400 -0.045 0.000 2.399 260 K HA 0.435 4.754 4.320 -0.002 0.000 0.247 260 K C 0.683 177.264 176.600 -0.033 0.000 1.036 260 K CA -0.177 56.089 56.287 -0.036 0.000 0.977 260 K CB 0.396 32.876 32.500 -0.033 0.000 1.272 260 K HN 0.089 nan 8.250 nan 0.000 0.501 261 G N 0.046 108.830 108.800 -0.027 0.000 2.682 261 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.256 261 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.256 261 G C -0.229 174.659 174.900 -0.020 0.000 1.333 261 G CA 0.015 45.101 45.100 -0.022 0.000 0.904 261 G HN 1.153 nan 8.290 nan 0.000 0.569 262 S N -1.927 113.764 115.700 -0.016 0.000 2.767 262 S HA 0.754 5.223 4.470 -0.002 0.000 0.300 262 S C 0.233 174.828 174.600 -0.009 0.000 1.123 262 S CA -0.233 57.959 58.200 -0.012 0.000 0.992 262 S CB 1.758 64.953 63.200 -0.008 0.000 1.138 262 S HN 1.498 nan 8.310 nan 0.000 0.550 263 V N 2.213 122.125 119.914 -0.004 0.000 2.715 263 V HA 0.405 4.524 4.120 -0.002 0.000 0.299 263 V C 0.544 176.641 176.094 0.004 0.000 1.054 263 V CA -0.168 62.133 62.300 0.002 0.000 1.077 263 V CB -0.015 31.812 31.823 0.007 0.000 0.972 263 V HN 0.979 nan 8.190 nan 0.000 0.484 264 R N 2.906 123.410 120.500 0.007 0.000 2.774 264 R HA 0.860 5.199 4.340 -0.002 0.000 0.272 264 R C 0.031 176.341 176.300 0.016 0.000 1.000 264 R CA -0.203 55.902 56.100 0.009 0.000 0.906 264 R CB 1.990 32.291 30.300 0.003 0.000 1.227 264 R HN 1.173 nan 8.270 nan 0.000 0.468 265 G N 0.563 109.374 108.800 0.019 0.000 2.428 265 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.202 265 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.202 265 G C -0.859 174.054 174.900 0.021 0.000 1.247 265 G CA -0.443 44.671 45.100 0.024 0.000 1.020 265 G HN 0.724 nan 8.290 nan 0.000 0.529 266 T N 0.341 114.907 114.554 0.020 0.000 2.919 266 T HA 0.527 4.876 4.350 -0.002 0.000 0.302 266 T C 0.421 175.126 174.700 0.008 0.000 1.031 266 T CA 1.047 63.152 62.100 0.008 0.000 1.127 266 T CB 1.324 70.189 68.868 -0.006 0.000 0.952 266 T HN 1.390 nan 8.240 nan 0.000 0.540 267 S N 0.425 116.129 115.700 0.007 0.000 2.549 267 S HA 0.706 5.175 4.470 -0.002 0.000 0.280 267 S C -1.161 173.450 174.600 0.018 0.000 1.109 267 S CA -0.770 57.437 58.200 0.012 0.000 0.905 267 S CB 1.153 64.362 63.200 0.014 0.000 1.081 267 S HN 0.970 nan 8.310 nan 0.000 0.477 268 A N 2.415 125.257 122.820 0.037 0.000 2.331 268 A HA 0.921 5.240 4.320 -0.002 0.000 0.320 268 A C -0.382 177.257 177.584 0.092 0.000 1.138 268 A CA -0.427 51.665 52.037 0.092 0.000 0.790 268 A CB 1.085 20.197 19.000 0.187 0.000 1.206 268 A HN 1.472 nan 8.150 nan 0.000 0.470 269 A N 1.790 124.673 122.820 0.105 0.000 2.408 269 A HA 0.608 4.927 4.320 -0.002 0.000 0.295 269 A C -0.772 176.870 177.584 0.096 0.000 1.040 269 A CA -0.350 51.729 52.037 0.070 0.000 0.707 269 A CB 1.148 20.172 19.000 0.039 0.000 1.235 269 A HN 0.706 nan 8.150 nan 0.000 0.418 270 D N 2.697 123.152 120.400 0.092 0.000 3.072 270 D HA 0.427 5.066 4.640 -0.002 0.000 0.250 270 D C 0.887 177.217 176.300 0.050 0.000 1.304 270 D CA 0.386 54.442 54.000 0.094 0.000 0.861 270 D CB 0.338 41.219 40.800 0.134 0.000 1.062 270 D HN 0.746 nan 8.370 nan 0.000 0.481 271 A N 0.000 122.843 122.820 0.039 0.000 2.254 271 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 271 A CA 0.000 52.050 52.037 0.022 0.000 0.836 271 A CB 0.000 19.012 19.000 0.019 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486