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 2bln_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTVVFAYHD MGCLGIEALL AAGYEISAIF THTDXXXXXX FYGSVARLAA DATA SEQUENCE ERGIPVYAPD NVNHPLWVER IAQLSPDVIF SFYYRHLIYD EILQLAPAGA DATA SEQUENCE FNLHGSLLPK YRGRAPLNWV LVNGETETGV TLHRMVKRAD AGAIVAQLRI DATA SEQUENCE AIAPDDIAIT LHHKLCHAAR QLLEQTLPAI KHGNILEIAQ RENEATCFGR DATA SEQUENCE RTPDDSFLEW HKPASVLHNM VRAVADPWPG AFSYVGNQKF TVWSSRVHPH DATA SEQUENCE ASKAQPGSVI SVAPLLIACG DGALEIVTGQ AGDGITMQGS QLAQTLGLVQ DATA SEQUENCE GSRL 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.403 32.600 -0.329 0.000 1.302 2 K N 2.278 122.732 120.400 0.090 0.000 2.130 2 K HA 0.772 5.089 4.320 -0.004 0.000 0.268 2 K C -0.688 176.037 176.600 0.209 0.000 0.983 2 K CA -0.644 55.726 56.287 0.137 0.000 0.893 2 K CB 2.171 34.728 32.500 0.095 0.000 1.066 2 K HN 0.620 nan 8.250 nan 0.000 0.450 3 T N 0.779 115.472 114.554 0.231 0.000 2.900 3 T HA 0.401 4.749 4.350 -0.004 0.000 0.303 3 T C -1.509 173.303 174.700 0.187 0.000 1.142 3 T CA -0.641 61.614 62.100 0.258 0.000 1.007 3 T CB 1.339 70.457 68.868 0.417 0.000 1.156 3 T HN 0.187 nan 8.240 nan 0.000 0.490 4 V N 4.078 124.092 119.914 0.167 0.000 2.459 4 V HA 0.685 4.803 4.120 -0.004 0.000 0.295 4 V C -0.343 175.803 176.094 0.087 0.000 1.029 4 V CA -0.556 61.810 62.300 0.109 0.000 0.874 4 V CB 1.740 33.631 31.823 0.114 0.000 0.985 4 V HN 0.764 nan 8.190 nan 0.000 0.438 5 V N 5.031 124.933 119.914 -0.020 0.000 2.604 5 V HA 0.550 4.668 4.120 -0.004 0.000 0.305 5 V C -0.876 175.071 176.094 -0.245 0.000 1.043 5 V CA -0.593 61.708 62.300 0.002 0.000 0.888 5 V CB 1.857 33.740 31.823 0.099 0.000 0.995 5 V HN 0.680 nan 8.190 nan 0.000 0.429 6 F N 3.019 122.917 119.950 -0.088 0.000 2.426 6 F HA 0.829 5.354 4.527 -0.003 0.000 0.348 6 F C 0.397 176.214 175.800 0.028 0.000 1.124 6 F CA -0.292 57.564 58.000 -0.241 0.000 1.008 6 F CB 1.893 40.502 39.000 -0.652 0.000 1.139 6 F HN 0.622 nan 8.300 nan 0.000 0.452 7 A N 3.234 126.228 122.820 0.290 0.000 2.589 7 A HA 0.772 5.089 4.320 -0.004 0.000 0.296 7 A C -2.423 175.369 177.584 0.348 0.000 1.062 7 A CA -0.629 51.624 52.037 0.361 0.000 0.686 7 A CB 1.533 20.722 19.000 0.316 0.000 1.282 7 A HN 0.621 nan 8.150 nan 0.000 0.404 8 Y N 0.654 121.049 120.300 0.159 0.000 2.592 8 Y HA 0.573 5.121 4.550 -0.003 0.000 0.334 8 Y C 0.233 176.175 175.900 0.069 0.000 1.136 8 Y CA 0.210 58.317 58.100 0.012 0.000 1.042 8 Y CB 0.951 39.356 38.460 -0.092 0.000 1.325 8 Y HN 1.208 nan 8.280 nan 0.000 0.457 9 H N 0.933 119.690 119.070 -0.521 0.000 1.452 9 H HA -0.258 4.296 4.556 -0.003 0.000 0.090 9 H C -0.010 175.206 175.328 -0.186 0.000 2.193 9 H CA 0.365 56.072 56.048 -0.567 0.000 1.901 9 H CB -0.332 28.865 29.762 -0.942 0.000 2.257 9 H HN 0.735 nan 8.280 nan 0.000 0.961 10 D N 0.169 120.626 120.400 0.095 0.000 2.117 10 D HA -0.105 4.533 4.640 -0.004 0.000 0.198 10 D C 2.178 178.461 176.300 -0.028 0.000 0.982 10 D CA 1.509 55.570 54.000 0.103 0.000 0.828 10 D CB -0.123 40.857 40.800 0.300 0.000 0.967 10 D HN 0.264 nan 8.370 nan 0.000 0.464 11 M N 0.336 119.859 119.600 -0.128 0.000 2.159 11 M HA -0.048 4.430 4.480 -0.004 0.000 0.263 11 M C 2.320 178.543 176.300 -0.129 0.000 1.063 11 M CA 1.049 56.182 55.300 -0.278 0.000 1.110 11 M CB -1.220 30.911 32.600 -0.781 0.000 1.374 11 M HN 0.006 nan 8.290 nan 0.000 0.411 12 G N -0.403 108.419 108.800 0.036 0.000 2.421 12 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.216 12 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.216 12 G C 1.713 176.610 174.900 -0.004 0.000 1.171 12 G CA 1.062 46.244 45.100 0.136 0.000 0.775 12 G HN 0.468 nan 8.290 nan 0.000 0.543 13 C N 0.704 119.984 119.300 -0.034 0.000 2.432 13 C HA -0.028 4.430 4.460 -0.004 0.000 0.277 13 C C 2.905 177.813 174.990 -0.137 0.000 1.249 13 C CA 1.044 60.025 59.018 -0.062 0.000 1.725 13 C CB -1.108 26.609 27.740 -0.039 0.000 2.028 13 C HN 0.589 nan 8.230 nan 0.000 0.477 14 L N 1.403 122.518 121.223 -0.180 0.000 2.141 14 L HA 0.200 4.538 4.340 -0.004 0.000 0.209 14 L C 2.236 178.865 176.870 -0.403 0.000 1.094 14 L CA 2.374 57.072 54.840 -0.237 0.000 0.763 14 L CB -1.678 40.259 42.059 -0.205 0.000 0.908 14 L HN 0.205 nan 8.230 nan 0.000 0.437 15 G N 0.550 108.956 108.800 -0.657 0.000 2.402 15 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.216 15 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.216 15 G C 1.591 176.043 174.900 -0.747 0.000 1.162 15 G CA 1.163 45.437 45.100 -1.376 0.000 0.777 15 G HN 0.463 nan 8.290 nan 0.000 0.539 16 I N 0.641 121.015 120.570 -0.326 0.000 2.179 16 I HA -0.163 4.005 4.170 -0.004 0.000 0.242 16 I C 2.786 178.814 176.117 -0.147 0.000 1.088 16 I CA 1.323 62.553 61.300 -0.117 0.000 1.357 16 I CB -0.242 37.738 38.000 -0.033 0.000 1.051 16 I HN 0.251 nan 8.210 nan 0.000 0.409 17 E N 0.859 120.961 120.200 -0.164 0.000 2.085 17 E HA -0.244 4.104 4.350 -0.004 0.000 0.194 17 E C 2.341 178.851 176.600 -0.150 0.000 0.994 17 E CA 1.380 57.701 56.400 -0.132 0.000 0.801 17 E CB -0.254 29.375 29.700 -0.119 0.000 0.743 17 E HN 0.544 nan 8.360 nan 0.000 0.453 18 A N 1.182 123.866 122.820 -0.226 0.000 1.902 18 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 18 A C 2.206 179.661 177.584 -0.214 0.000 1.181 18 A CA 0.991 52.894 52.037 -0.224 0.000 0.623 18 A CB -0.608 18.213 19.000 -0.297 0.000 0.818 18 A HN 0.121 nan 8.150 nan 0.000 0.443 19 L N -0.659 120.393 121.223 -0.285 0.000 2.017 19 L HA -0.200 4.137 4.340 -0.004 0.000 0.208 19 L C 2.593 179.440 176.870 -0.038 0.000 1.073 19 L CA 1.229 55.891 54.840 -0.297 0.000 0.745 19 L CB -0.535 41.319 42.059 -0.342 0.000 0.894 19 L HN 0.385 nan 8.230 nan 0.000 0.432 20 L N -0.593 120.607 121.223 -0.038 0.000 2.046 20 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 20 L C 2.828 179.708 176.870 0.018 0.000 1.077 20 L CA 1.131 55.978 54.840 0.012 0.000 0.747 20 L CB -0.723 41.329 42.059 -0.012 0.000 0.896 20 L HN 0.241 nan 8.230 nan 0.000 0.432 21 A N -0.066 122.746 122.820 -0.013 0.000 2.015 21 A HA -0.061 4.257 4.320 -0.004 0.000 0.219 21 A C 2.294 179.893 177.584 0.025 0.000 1.163 21 A CA 1.501 53.534 52.037 -0.006 0.000 0.646 21 A CB -0.500 18.480 19.000 -0.033 0.000 0.806 21 A HN 0.390 nan 8.150 nan 0.000 0.448 22 A N -1.790 121.067 122.820 0.061 0.000 2.251 22 A HA 0.426 4.744 4.320 -0.004 0.000 0.209 22 A C 1.674 179.344 177.584 0.142 0.000 1.187 22 A CA 1.092 53.204 52.037 0.125 0.000 0.823 22 A CB -0.895 18.226 19.000 0.202 0.000 0.846 22 A HN 1.837 nan 8.150 nan 0.000 0.486 23 G N -1.995 106.877 108.800 0.119 0.000 2.136 23 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.242 23 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.242 23 G C -0.010 174.924 174.900 0.057 0.000 0.989 23 G CA 0.200 45.335 45.100 0.058 0.000 0.682 23 G HN 0.481 nan 8.290 nan 0.000 0.522 24 Y N 0.465 120.759 120.300 -0.011 0.000 2.397 24 Y HA 0.416 4.964 4.550 -0.004 0.000 0.335 24 Y C 1.026 176.940 175.900 0.023 0.000 1.213 24 Y CA 0.140 58.249 58.100 0.016 0.000 1.391 24 Y CB 0.741 39.218 38.460 0.028 0.000 1.293 24 Y HN 0.252 nan 8.280 nan 0.000 0.557 25 E N 3.814 124.120 120.200 0.176 0.000 2.115 25 E HA 0.328 4.675 4.350 -0.004 0.000 0.282 25 E C -1.324 175.359 176.600 0.139 0.000 0.987 25 E CA -0.420 56.050 56.400 0.118 0.000 0.797 25 E CB 0.414 30.161 29.700 0.077 0.000 1.086 25 E HN 0.536 nan 8.360 nan 0.000 0.397 26 I N 4.779 125.413 120.570 0.107 0.000 2.297 26 I HA 0.028 4.196 4.170 -0.004 0.000 0.291 26 I C 1.353 177.509 176.117 0.066 0.000 1.033 26 I CA -0.179 61.177 61.300 0.095 0.000 1.253 26 I CB 1.357 39.397 38.000 0.066 0.000 1.396 26 I HN 0.593 nan 8.210 nan 0.000 0.476 27 S N 4.602 120.350 115.700 0.079 0.000 2.458 27 S HA 0.366 4.834 4.470 -0.004 0.000 0.223 27 S C 0.671 175.310 174.600 0.065 0.000 1.019 27 S CA 0.189 58.433 58.200 0.074 0.000 0.937 27 S CB 0.344 63.600 63.200 0.094 0.000 0.788 27 S HN 0.729 nan 8.310 nan 0.000 0.511 28 A N 0.112 122.960 122.820 0.045 0.000 2.594 28 A HA 0.709 5.027 4.320 -0.004 0.000 0.296 28 A C -1.525 175.997 177.584 -0.104 0.000 1.056 28 A CA -0.828 51.204 52.037 -0.008 0.000 0.693 28 A CB 0.756 19.834 19.000 0.129 0.000 1.278 28 A HN 0.331 nan 8.150 nan 0.000 0.408 29 I N 1.068 121.483 120.570 -0.258 0.000 2.465 29 I HA 0.516 4.684 4.170 -0.004 0.000 0.291 29 I C -1.271 174.529 176.117 -0.529 0.000 1.014 29 I CA -0.370 60.763 61.300 -0.279 0.000 1.093 29 I CB 1.814 39.712 38.000 -0.169 0.000 1.267 29 I HN 0.574 nan 8.210 nan 0.000 0.431 30 F N 3.862 123.564 119.950 -0.413 0.000 2.436 30 F HA 0.609 5.134 4.527 -0.003 0.000 0.340 30 F C 0.592 176.275 175.800 -0.196 0.000 1.113 30 F CA -0.196 57.572 58.000 -0.388 0.000 1.022 30 F CB 1.992 40.526 39.000 -0.777 0.000 1.128 30 F HN 0.353 nan 8.300 nan 0.000 0.466 31 T N 1.173 115.732 114.554 0.008 0.000 2.618 31 T HA 0.455 4.803 4.350 -0.004 0.000 0.286 31 T C -1.457 173.022 174.700 -0.369 0.000 1.027 31 T CA -0.620 61.407 62.100 -0.122 0.000 1.063 31 T CB 0.923 69.784 68.868 -0.012 0.000 1.440 31 T HN 0.492 nan 8.240 nan 0.000 0.505 32 H N 0.789 119.720 119.070 -0.231 0.000 2.679 32 H HA 0.449 5.003 4.556 -0.004 0.000 0.367 32 H C -0.001 175.230 175.328 -0.162 0.000 1.162 32 H CA -0.385 55.425 56.048 -0.397 0.000 1.181 32 H CB 1.315 30.483 29.762 -0.991 0.000 1.693 32 H HN 0.809 nan 8.280 nan 0.000 0.538 33 T N -0.201 114.378 114.554 0.042 0.000 2.898 33 T HA 0.107 4.455 4.350 -0.004 0.000 0.301 33 T C 0.309 175.074 174.700 0.108 0.000 1.049 33 T CA -0.804 61.341 62.100 0.075 0.000 1.095 33 T CB 0.699 69.602 68.868 0.058 0.000 0.976 33 T HN 0.338 nan 8.240 nan 0.000 0.539 42 Y N 3.054 122.655 120.300 -1.164 0.000 2.397 42 Y HA 0.533 5.081 4.550 -0.003 0.000 0.335 42 Y C 1.547 177.200 175.900 -0.410 0.000 1.213 42 Y CA 0.012 57.528 58.100 -0.973 0.000 1.391 42 Y CB 0.389 38.082 38.460 -1.279 0.000 1.293 42 Y HN 0.277 nan 8.280 nan 0.000 0.557 43 G N 0.858 109.622 108.800 -0.059 0.000 2.484 43 G HA2 0.187 4.145 3.960 -0.004 0.000 0.235 43 G HA3 0.187 4.145 3.960 -0.004 0.000 0.235 43 G C -0.284 174.592 174.900 -0.040 0.000 1.282 43 G CA -0.516 44.566 45.100 -0.030 0.000 0.857 43 G HN 0.548 nan 8.290 nan 0.000 0.571 44 S N 1.138 116.824 115.700 -0.024 0.000 2.410 44 S HA 0.222 4.690 4.470 -0.004 0.000 0.304 44 S C 1.424 176.022 174.600 -0.002 0.000 1.095 44 S CA -0.874 57.321 58.200 -0.010 0.000 1.089 44 S CB 1.127 64.328 63.200 0.002 0.000 0.968 44 S HN 0.385 nan 8.310 nan 0.000 0.480 45 V N 5.869 125.791 119.914 0.013 0.000 2.332 45 V HA -0.202 3.916 4.120 -0.004 0.000 0.248 45 V C 2.756 178.852 176.094 0.002 0.000 1.055 45 V CA 2.466 64.781 62.300 0.025 0.000 1.038 45 V CB -1.265 30.604 31.823 0.077 0.000 0.651 45 V HN 0.960 nan 8.190 nan 0.000 0.450 46 A N -0.176 122.651 122.820 0.011 0.000 1.908 46 A HA -0.282 4.036 4.320 -0.004 0.000 0.218 46 A C 2.410 179.973 177.584 -0.035 0.000 1.181 46 A CA 2.183 54.205 52.037 -0.025 0.000 0.627 46 A CB -0.592 18.403 19.000 -0.009 0.000 0.818 46 A HN 0.499 nan 8.150 nan 0.000 0.445 47 R N -0.885 119.603 120.500 -0.019 0.000 2.081 47 R HA -0.123 4.215 4.340 -0.004 0.000 0.235 47 R C 2.069 178.352 176.300 -0.030 0.000 1.131 47 R CA 1.618 57.704 56.100 -0.023 0.000 0.960 47 R CB -0.398 29.893 30.300 -0.015 0.000 0.856 47 R HN 0.447 nan 8.270 nan 0.000 0.436 48 L N 0.733 121.939 121.223 -0.028 0.000 2.017 48 L HA -0.078 4.260 4.340 -0.004 0.000 0.208 48 L C 2.279 179.125 176.870 -0.041 0.000 1.073 48 L CA 2.211 57.032 54.840 -0.032 0.000 0.745 48 L CB -0.757 41.285 42.059 -0.029 0.000 0.894 48 L HN 0.235 nan 8.230 nan 0.000 0.432 49 A N -0.381 122.408 122.820 -0.052 0.000 1.883 49 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 49 A C 2.465 180.004 177.584 -0.076 0.000 1.186 49 A CA 2.180 54.173 52.037 -0.074 0.000 0.624 49 A CB -1.305 17.629 19.000 -0.110 0.000 0.822 49 A HN 0.614 nan 8.150 nan 0.000 0.444 50 A N -0.333 122.445 122.820 -0.071 0.000 1.877 50 A HA -0.187 4.130 4.320 -0.004 0.000 0.216 50 A C 1.924 179.479 177.584 -0.048 0.000 1.186 50 A CA 1.722 53.720 52.037 -0.065 0.000 0.620 50 A CB -0.592 18.375 19.000 -0.056 0.000 0.822 50 A HN 0.641 nan 8.150 nan 0.000 0.443 51 E N -0.772 119.405 120.200 -0.039 0.000 2.153 51 E HA -0.137 4.210 4.350 -0.004 0.000 0.194 51 E C 1.837 178.418 176.600 -0.031 0.000 0.988 51 E CA 0.752 57.133 56.400 -0.031 0.000 0.811 51 E CB -0.060 29.624 29.700 -0.028 0.000 0.746 51 E HN 0.295 nan 8.360 nan 0.000 0.466 52 R N -0.401 120.079 120.500 -0.035 0.000 2.310 52 R HA 0.064 4.402 4.340 -0.004 0.000 0.202 52 R C 0.990 177.272 176.300 -0.031 0.000 0.933 52 R CA 0.710 56.792 56.100 -0.030 0.000 1.054 52 R CB 0.233 30.515 30.300 -0.030 0.000 0.985 52 R HN 0.282 nan 8.270 nan 0.000 0.489 53 G N 1.769 110.546 108.800 -0.039 0.000 2.198 53 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.257 53 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.257 53 G C 0.029 174.900 174.900 -0.048 0.000 1.042 53 G CA 0.029 45.105 45.100 -0.040 0.000 0.791 53 G HN 0.291 nan 8.290 nan 0.000 0.502 54 I N 0.769 121.298 120.570 -0.068 0.000 2.377 54 I HA 0.327 4.495 4.170 -0.004 0.000 0.293 54 I C -1.960 174.066 176.117 -0.151 0.000 0.987 54 I CA -2.657 58.594 61.300 -0.082 0.000 1.185 54 I CB 1.885 39.842 38.000 -0.072 0.000 1.341 54 I HN -0.153 nan 8.210 nan 0.000 0.455 55 P HA 0.048 nan 4.420 nan 0.000 0.265 55 P C -0.884 176.056 177.300 -0.600 0.000 1.193 55 P CA 0.051 62.936 63.100 -0.359 0.000 0.765 55 P CB 0.793 32.357 31.700 -0.227 0.000 0.823 56 V N 5.032 124.440 119.914 -0.844 0.000 2.841 56 V HA 0.609 4.727 4.120 -0.004 0.000 0.310 56 V C -1.724 173.792 176.094 -0.963 0.000 1.090 56 V CA -0.566 61.278 62.300 -0.760 0.000 0.930 56 V CB 1.319 32.920 31.823 -0.370 0.000 1.014 56 V HN 0.364 nan 8.190 nan 0.000 0.425 57 Y N 3.623 123.656 120.300 -0.445 0.000 2.492 57 Y HA 0.784 5.332 4.550 -0.003 0.000 0.346 57 Y C 0.244 175.962 175.900 -0.303 0.000 0.997 57 Y CA -0.353 57.507 58.100 -0.399 0.000 1.025 57 Y CB 2.561 40.597 38.460 -0.706 0.000 1.263 57 Y HN 0.710 nan 8.280 nan 0.000 0.454 58 A N 2.845 125.670 122.820 0.009 0.000 3.129 58 A HA 0.444 4.761 4.320 -0.004 0.000 0.282 58 A C -2.739 174.888 177.584 0.072 0.000 0.948 58 A CA -1.321 50.733 52.037 0.028 0.000 1.027 58 A CB -0.537 18.477 19.000 0.024 0.000 1.123 58 A HN 0.428 nan 8.150 nan 0.000 0.485 59 P HA 0.063 nan 4.420 nan 0.000 0.269 59 P C 0.088 177.463 177.300 0.125 0.000 1.209 59 P CA 0.251 63.401 63.100 0.084 0.000 0.776 59 P CB 1.120 32.774 31.700 -0.076 0.000 0.876 60 D N 1.236 121.717 120.400 0.135 0.000 2.144 60 D HA -0.144 4.494 4.640 -0.004 0.000 0.199 60 D C 0.316 176.687 176.300 0.118 0.000 0.984 60 D CA 1.317 55.394 54.000 0.129 0.000 0.834 60 D CB 0.056 40.901 40.800 0.074 0.000 0.955 60 D HN 0.263 nan 8.370 nan 0.000 0.465 61 N N -0.521 118.240 118.700 0.102 0.000 2.549 61 N HA 0.034 4.772 4.740 -0.004 0.000 0.281 61 N C 0.016 175.575 175.510 0.082 0.000 1.084 61 N CA -0.311 52.777 53.050 0.063 0.000 0.862 61 N CB 1.654 40.149 38.487 0.013 0.000 1.333 61 N HN -0.069 nan 8.380 nan 0.000 0.523 62 V N 2.821 122.749 119.914 0.025 0.000 3.141 62 V HA 0.068 4.186 4.120 -0.004 0.000 0.265 62 V C 0.368 176.468 176.094 0.011 0.000 1.126 62 V CA 0.937 63.166 62.300 -0.119 0.000 1.141 62 V CB -0.393 31.318 31.823 -0.188 0.000 0.743 62 V HN 0.535 nan 8.190 nan 0.000 0.492 63 N N 1.985 120.644 118.700 -0.068 0.000 3.178 63 N HA 0.091 4.829 4.740 -0.004 0.000 0.300 63 N C -0.478 175.072 175.510 0.067 0.000 1.242 63 N CA 0.226 53.186 53.050 -0.150 0.000 1.192 63 N CB -0.378 37.676 38.487 -0.722 0.000 1.463 63 N HN 0.558 nan 8.380 nan 0.000 0.539 64 H N 1.154 120.292 119.070 0.113 0.000 2.679 64 H HA 0.218 4.772 4.556 -0.003 0.000 0.360 64 H C -1.860 173.532 175.328 0.108 0.000 1.105 64 H CA -1.620 54.510 56.048 0.137 0.000 1.196 64 H CB 2.801 32.700 29.762 0.229 0.000 1.636 64 H HN -0.005 nan 8.280 nan 0.000 0.531 65 P HA -0.194 nan 4.420 nan 0.000 0.217 65 P C 1.599 178.971 177.300 0.120 0.000 1.158 65 P CA 1.157 64.249 63.100 -0.013 0.000 0.887 65 P CB 0.550 32.167 31.700 -0.138 0.000 0.792 66 L N -3.077 118.324 121.223 0.297 0.000 2.156 66 L HA -0.046 4.292 4.340 -0.004 0.000 0.208 66 L C 2.792 179.605 176.870 -0.095 0.000 1.095 66 L CA 1.253 56.115 54.840 0.037 0.000 0.770 66 L CB -0.819 41.185 42.059 -0.091 0.000 0.914 66 L HN -0.018 nan 8.230 nan 0.000 0.439 67 W N -1.080 120.286 121.300 0.110 0.000 2.436 67 W HA -0.103 4.555 4.660 -0.004 0.000 0.284 67 W C 2.364 178.877 176.519 -0.010 0.000 1.225 67 W CA 0.250 57.606 57.345 0.019 0.000 1.271 67 W CB -0.351 29.104 29.460 -0.009 0.000 1.114 67 W HN -0.177 nan 8.180 nan 0.000 0.559 68 V N 0.423 120.468 119.914 0.218 0.000 2.295 68 V HA -0.339 3.779 4.120 -0.004 0.000 0.246 68 V C 2.108 178.255 176.094 0.089 0.000 1.049 68 V CA 2.338 64.709 62.300 0.118 0.000 1.024 68 V CB -0.922 30.952 31.823 0.085 0.000 0.648 68 V HN 0.234 nan 8.190 nan 0.000 0.447 69 E N -0.096 120.144 120.200 0.068 0.000 2.077 69 E HA -0.245 4.102 4.350 -0.004 0.000 0.193 69 E C 2.514 179.140 176.600 0.044 0.000 0.989 69 E CA 1.080 57.502 56.400 0.037 0.000 0.800 69 E CB 0.010 29.716 29.700 0.010 0.000 0.746 69 E HN 0.349 nan 8.360 nan 0.000 0.452 70 R N 0.401 120.932 120.500 0.051 0.000 2.073 70 R HA -0.110 4.228 4.340 -0.004 0.000 0.234 70 R C 2.469 178.846 176.300 0.129 0.000 1.134 70 R CA 1.108 57.249 56.100 0.069 0.000 0.952 70 R CB -0.887 29.450 30.300 0.062 0.000 0.850 70 R HN 0.369 nan 8.270 nan 0.000 0.433 71 I N 0.778 121.449 120.570 0.169 0.000 2.208 71 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 71 I C 2.524 178.703 176.117 0.104 0.000 1.097 71 I CA 1.434 62.825 61.300 0.151 0.000 1.363 71 I CB -0.474 37.590 38.000 0.106 0.000 1.051 71 I HN 0.102 nan 8.210 nan 0.000 0.413 72 A N 0.140 123.007 122.820 0.078 0.000 1.908 72 A HA -0.270 4.048 4.320 -0.004 0.000 0.218 72 A C 2.242 179.859 177.584 0.056 0.000 1.181 72 A CA 1.640 53.711 52.037 0.057 0.000 0.627 72 A CB -0.630 18.395 19.000 0.042 0.000 0.818 72 A HN 0.506 nan 8.150 nan 0.000 0.445 73 Q N -0.665 119.170 119.800 0.057 0.000 2.364 73 Q HA 0.042 4.380 4.340 -0.004 0.000 0.207 73 Q C 1.616 177.653 176.000 0.061 0.000 0.970 73 Q CA 0.697 56.529 55.803 0.049 0.000 0.888 73 Q CB -0.220 28.542 28.738 0.040 0.000 0.951 73 Q HN 0.686 nan 8.270 nan 0.000 0.469 74 L N -0.130 121.141 121.223 0.080 0.000 2.552 74 L HA 0.007 4.345 4.340 -0.004 0.000 0.227 74 L C 0.421 177.338 176.870 0.078 0.000 1.146 74 L CA -0.046 54.847 54.840 0.089 0.000 0.858 74 L CB 0.017 42.148 42.059 0.120 0.000 0.969 74 L HN 0.022 nan 8.230 nan 0.000 0.451 75 S N -0.769 114.971 115.700 0.068 0.000 3.706 75 S HA -0.081 4.387 4.470 -0.004 0.000 0.363 75 S C -2.057 172.584 174.600 0.068 0.000 0.999 75 S CA -0.151 58.084 58.200 0.059 0.000 1.143 75 S CB -1.631 61.599 63.200 0.050 0.000 0.902 75 S HN 0.331 nan 8.310 nan 0.000 0.476 76 P HA 0.201 nan 4.420 nan 0.000 0.268 76 P C 0.482 177.829 177.300 0.078 0.000 1.204 76 P CA -0.132 63.024 63.100 0.093 0.000 0.768 76 P CB 0.603 32.365 31.700 0.103 0.000 0.842 77 D N 0.818 121.273 120.400 0.092 0.000 2.149 77 D HA -0.008 4.630 4.640 -0.004 0.000 0.201 77 D C 0.630 176.980 176.300 0.083 0.000 0.972 77 D CA 1.244 55.294 54.000 0.082 0.000 0.835 77 D CB 0.381 41.232 40.800 0.085 0.000 0.966 77 D HN 0.149 nan 8.370 nan 0.000 0.476 78 V N 0.194 120.175 119.914 0.111 0.000 3.087 78 V HA 0.410 4.528 4.120 -0.004 0.000 0.306 78 V C -1.620 174.487 176.094 0.022 0.000 1.187 78 V CA -0.810 61.525 62.300 0.059 0.000 0.999 78 V CB 2.735 34.647 31.823 0.149 0.000 1.049 78 V HN -0.163 nan 8.190 nan 0.000 0.431 79 I N 4.651 125.143 120.570 -0.129 0.000 2.530 79 I HA 0.570 4.738 4.170 -0.004 0.000 0.297 79 I C -1.312 174.602 176.117 -0.337 0.000 1.011 79 I CA -0.407 60.846 61.300 -0.078 0.000 1.107 79 I CB 1.999 39.990 38.000 -0.016 0.000 1.285 79 I HN 0.474 nan 8.210 nan 0.000 0.436 80 F N 2.989 122.924 119.950 -0.024 0.000 2.546 80 F HA 0.493 5.018 4.527 -0.003 0.000 0.320 80 F C 0.228 175.821 175.800 -0.346 0.000 1.076 80 F CA -0.653 57.179 58.000 -0.280 0.000 0.928 80 F CB 2.187 40.827 39.000 -0.601 0.000 1.189 80 F HN 0.227 nan 8.300 nan 0.000 0.465 81 S N 2.571 118.125 115.700 -0.244 0.000 2.519 81 S HA 0.710 5.178 4.470 -0.004 0.000 0.309 81 S C -1.462 173.054 174.600 -0.139 0.000 1.100 81 S CA -0.385 57.742 58.200 -0.122 0.000 1.059 81 S CB 0.191 63.382 63.200 -0.014 0.000 1.008 81 S HN 0.378 nan 8.310 nan 0.000 0.478 82 F N 5.514 125.659 119.950 0.325 0.000 2.564 82 F HA 0.464 4.989 4.527 -0.003 0.000 0.368 82 F C -0.399 175.672 175.800 0.453 0.000 1.127 82 F CA -0.832 57.365 58.000 0.329 0.000 1.170 82 F CB 0.124 39.231 39.000 0.179 0.000 1.397 82 F HN 0.692 nan 8.300 nan 0.000 0.493 83 Y N -0.533 119.991 120.300 0.372 0.000 4.490 83 Y HA -0.346 4.202 4.550 -0.003 0.000 0.233 83 Y C 0.207 176.304 175.900 0.329 0.000 1.101 83 Y CA -0.363 57.926 58.100 0.316 0.000 2.010 83 Y CB -2.598 36.026 38.460 0.273 0.000 1.622 83 Y HN 0.498 nan 8.280 nan 0.000 0.675 84 Y N 1.174 121.644 120.300 0.283 0.000 2.497 84 Y HA 0.163 4.711 4.550 -0.004 0.000 0.334 84 Y C 1.613 177.612 175.900 0.164 0.000 1.199 84 Y CA 0.319 58.535 58.100 0.193 0.000 1.425 84 Y CB 0.547 39.092 38.460 0.142 0.000 1.291 84 Y HN 0.123 nan 8.280 nan 0.000 0.562 85 R N 2.231 122.623 120.500 -0.181 0.000 2.223 85 R HA 0.088 4.426 4.340 -0.004 0.000 0.198 85 R C -0.445 175.791 176.300 -0.107 0.000 0.984 85 R CA 0.237 56.190 56.100 -0.244 0.000 1.018 85 R CB 0.104 30.081 30.300 -0.538 0.000 0.945 85 R HN 0.714 nan 8.270 nan 0.000 0.479 86 H N 0.073 119.025 119.070 -0.196 0.000 2.472 86 H HA 0.249 4.803 4.556 -0.003 0.000 0.338 86 H C -0.330 175.046 175.328 0.080 0.000 1.133 86 H CA -1.087 54.920 56.048 -0.068 0.000 1.216 86 H CB 1.771 31.475 29.762 -0.096 0.000 1.497 86 H HN -0.128 nan 8.280 nan 0.000 0.500 87 L N 3.446 124.773 121.223 0.174 0.000 2.525 87 L HA -0.011 4.327 4.340 -0.004 0.000 0.278 87 L C -0.166 176.741 176.870 0.061 0.000 1.218 87 L CA 0.487 55.404 54.840 0.129 0.000 0.878 87 L CB 0.173 42.332 42.059 0.168 0.000 1.127 87 L HN 0.434 nan 8.230 nan 0.000 0.492 88 I N 3.291 123.853 120.570 -0.014 0.000 2.339 88 I HA 0.221 4.389 4.170 -0.004 0.000 0.290 88 I C -0.266 175.879 176.117 0.046 0.000 0.994 88 I CA -0.678 60.522 61.300 -0.166 0.000 1.191 88 I CB 0.891 38.597 38.000 -0.490 0.000 1.343 88 I HN 0.308 nan 8.210 nan 0.000 0.458 89 Y N 4.054 124.290 120.300 -0.108 0.000 2.426 89 Y HA -0.015 4.533 4.550 -0.003 0.000 0.344 89 Y C 1.529 177.373 175.900 -0.094 0.000 1.256 89 Y CA -0.542 57.511 58.100 -0.079 0.000 1.451 89 Y CB 0.261 38.692 38.460 -0.048 0.000 1.342 89 Y HN 0.575 nan 8.280 nan 0.000 0.600 90 D N 1.102 121.540 120.400 0.064 0.000 2.190 90 D HA -0.166 4.472 4.640 -0.004 0.000 0.200 90 D C 1.657 177.958 176.300 0.002 0.000 0.992 90 D CA 1.441 55.435 54.000 -0.010 0.000 0.854 90 D CB 0.029 40.800 40.800 -0.050 0.000 0.936 90 D HN 0.612 nan 8.370 nan 0.000 0.462 91 E N 0.068 120.293 120.200 0.042 0.000 2.130 91 E HA -0.127 4.221 4.350 -0.004 0.000 0.196 91 E C 2.177 178.789 176.600 0.021 0.000 0.998 91 E CA 0.587 57.008 56.400 0.035 0.000 0.806 91 E CB -0.094 29.645 29.700 0.066 0.000 0.738 91 E HN 0.395 nan 8.360 nan 0.000 0.459 92 I N -0.237 120.340 120.570 0.012 0.000 2.339 92 I HA -0.167 4.001 4.170 -0.004 0.000 0.245 92 I C 1.963 178.054 176.117 -0.043 0.000 1.096 92 I CA 0.550 61.840 61.300 -0.018 0.000 1.408 92 I CB -0.115 37.847 38.000 -0.064 0.000 1.092 92 I HN 0.067 nan 8.210 nan 0.000 0.423 93 L N 0.855 122.031 121.223 -0.077 0.000 2.079 93 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 93 L C 2.591 179.412 176.870 -0.082 0.000 1.081 93 L CA 1.400 56.176 54.840 -0.106 0.000 0.752 93 L CB -0.773 41.209 42.059 -0.128 0.000 0.896 93 L HN 0.452 nan 8.230 nan 0.000 0.433 94 Q N 0.242 120.008 119.800 -0.056 0.000 2.482 94 Q HA -0.089 4.248 4.340 -0.004 0.000 0.209 94 Q C 1.922 177.905 176.000 -0.029 0.000 0.961 94 Q CA 0.786 56.561 55.803 -0.046 0.000 0.945 94 Q CB -0.142 28.574 28.738 -0.036 0.000 1.012 94 Q HN 0.553 nan 8.270 nan 0.000 0.515 95 L N 0.613 121.825 121.223 -0.017 0.000 2.291 95 L HA 0.112 4.450 4.340 -0.004 0.000 0.214 95 L C 1.040 177.911 176.870 0.003 0.000 1.120 95 L CA 0.222 55.063 54.840 0.001 0.000 0.799 95 L CB -0.086 41.984 42.059 0.019 0.000 0.925 95 L HN 0.216 nan 8.230 nan 0.000 0.446 96 A N -0.190 122.623 122.820 -0.012 0.000 2.252 96 A HA 0.434 4.752 4.320 -0.004 0.000 0.309 96 A C -1.742 175.833 177.584 -0.015 0.000 1.285 96 A CA -1.310 50.724 52.037 -0.005 0.000 0.900 96 A CB 0.437 19.426 19.000 -0.019 0.000 1.157 96 A HN -0.067 nan 8.150 nan 0.000 0.536 97 P HA -0.124 nan 4.420 nan 0.000 0.218 97 P C 1.234 178.536 177.300 0.003 0.000 1.149 97 P CA 1.842 64.944 63.100 0.003 0.000 0.817 97 P CB 0.338 32.048 31.700 0.016 0.000 0.785 98 A N -1.434 121.398 122.820 0.020 0.000 2.251 98 A HA 0.516 4.834 4.320 -0.004 0.000 0.209 98 A C 1.178 178.756 177.584 -0.009 0.000 1.187 98 A CA 0.701 52.767 52.037 0.048 0.000 0.823 98 A CB -1.011 18.055 19.000 0.111 0.000 0.846 98 A HN 0.318 nan 8.150 nan 0.000 0.486 99 G N -1.498 107.240 108.800 -0.103 0.000 2.615 99 G HA2 0.405 4.362 3.960 -0.004 0.000 0.218 99 G HA3 0.405 4.362 3.960 -0.004 0.000 0.218 99 G C -0.161 174.505 174.900 -0.389 0.000 1.339 99 G CA -0.425 44.513 45.100 -0.269 0.000 0.884 99 G HN 1.830 nan 8.290 nan 0.000 0.559 100 A N -0.998 121.432 122.820 -0.651 0.000 2.455 100 A HA 0.898 5.216 4.320 -0.004 0.000 0.300 100 A C -1.067 176.010 177.584 -0.845 0.000 1.040 100 A CA -0.384 51.306 52.037 -0.578 0.000 0.697 100 A CB 1.193 19.982 19.000 -0.351 0.000 1.265 100 A HN 1.498 nan 8.150 nan 0.000 0.407 101 F N 1.372 121.070 119.950 -0.420 0.000 2.576 101 F HA 0.569 5.094 4.527 -0.003 0.000 0.313 101 F C 0.268 175.907 175.800 -0.269 0.000 1.078 101 F CA -0.574 57.233 58.000 -0.321 0.000 0.921 101 F CB 2.372 41.214 39.000 -0.263 0.000 1.232 101 F HN 0.658 nan 8.300 nan 0.000 0.459 102 N N 1.840 120.449 118.700 -0.152 0.000 2.240 102 N HA 0.482 5.220 4.740 -0.004 0.000 0.302 102 N C -2.166 173.361 175.510 0.029 0.000 1.106 102 N CA -0.547 52.428 53.050 -0.126 0.000 0.778 102 N CB 2.320 40.657 38.487 -0.251 0.000 1.431 102 N HN 0.653 nan 8.380 nan 0.000 0.479 103 L N 3.230 124.636 121.223 0.305 0.000 2.280 103 L HA 0.389 4.727 4.340 -0.004 0.000 0.287 103 L C -0.980 176.219 176.870 0.549 0.000 1.023 103 L CA -0.307 54.798 54.840 0.443 0.000 0.819 103 L CB 0.305 42.698 42.059 0.558 0.000 1.212 103 L HN 0.653 nan 8.230 nan 0.000 0.420 104 H N 2.689 122.014 119.070 0.424 0.000 2.495 104 H HA 0.598 5.152 4.556 -0.003 0.000 0.348 104 H C 0.539 176.090 175.328 0.372 0.000 1.113 104 H CA -0.283 56.002 56.048 0.394 0.000 1.195 104 H CB 1.968 31.946 29.762 0.361 0.000 1.521 104 H HN 0.684 nan 8.280 nan 0.000 0.509 105 G N 3.413 112.158 108.800 -0.092 0.000 3.455 105 G HA2 0.349 4.307 3.960 -0.004 0.000 0.250 105 G HA3 0.349 4.307 3.960 -0.004 0.000 0.250 105 G C -0.640 174.239 174.900 -0.035 0.000 1.071 105 G CA 0.422 45.550 45.100 0.047 0.000 1.812 105 G HN 0.690 nan 8.290 nan 0.000 0.643 106 S N -0.822 114.946 115.700 0.114 0.000 2.656 106 S HA 0.496 4.964 4.470 -0.004 0.000 0.273 106 S C -0.548 174.214 174.600 0.271 0.000 1.168 106 S CA -0.914 57.413 58.200 0.211 0.000 0.817 106 S CB 0.963 64.372 63.200 0.348 0.000 1.146 106 S HN 0.053 nan 8.310 nan 0.000 0.475 107 L N 2.078 123.439 121.223 0.230 0.000 2.384 107 L HA 0.326 4.664 4.340 -0.004 0.000 0.258 107 L C -0.273 176.714 176.870 0.195 0.000 1.266 107 L CA -0.414 54.541 54.840 0.193 0.000 1.162 107 L CB -0.620 41.534 42.059 0.157 0.000 1.375 107 L HN 0.500 nan 8.230 nan 0.000 0.420 108 L N 4.199 125.535 121.223 0.188 0.000 2.543 108 L HA 0.004 4.342 4.340 -0.004 0.000 0.285 108 L C -0.854 176.055 176.870 0.065 0.000 1.236 108 L CA -0.813 54.084 54.840 0.096 0.000 0.871 108 L CB 0.342 42.406 42.059 0.009 0.000 1.121 108 L HN 0.323 nan 8.230 nan 0.000 0.501 109 P HA 0.006 nan 4.420 nan 0.000 0.249 109 P C -0.234 177.072 177.300 0.009 0.000 1.229 109 P CA 0.271 63.364 63.100 -0.011 0.000 0.788 109 P CB 0.283 31.964 31.700 -0.032 0.000 1.072 110 K N 0.421 120.865 120.400 0.073 0.000 2.237 110 K HA 0.057 4.375 4.320 -0.004 0.000 0.270 110 K C 0.249 176.990 176.600 0.235 0.000 1.015 110 K CA -0.511 55.827 56.287 0.085 0.000 0.949 110 K CB -0.270 32.333 32.500 0.171 0.000 0.976 110 K HN 0.087 nan 8.250 nan 0.000 0.472 111 Y N -1.008 119.431 120.300 0.232 0.000 3.689 111 Y HA -0.305 4.243 4.550 -0.003 0.000 0.221 111 Y C 0.479 176.575 175.900 0.326 0.000 1.247 111 Y CA 0.334 58.621 58.100 0.311 0.000 1.671 111 Y CB -1.822 36.752 38.460 0.191 0.000 1.521 111 Y HN 0.471 nan 8.280 nan 0.000 0.632 112 R N 0.556 121.172 120.500 0.194 0.000 2.811 112 R HA 0.349 4.687 4.340 -0.004 0.000 0.265 112 R C 1.277 177.684 176.300 0.180 0.000 1.026 112 R CA 0.973 57.085 56.100 0.020 0.000 1.142 112 R CB 0.200 30.441 30.300 -0.099 0.000 1.027 112 R HN 0.593 nan 8.270 nan 0.000 0.465 113 G N 0.850 109.746 108.800 0.160 0.000 2.482 113 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.214 113 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.214 113 G C -0.980 174.115 174.900 0.325 0.000 1.271 113 G CA -0.772 44.453 45.100 0.209 0.000 0.944 113 G HN 0.436 nan 8.290 nan 0.000 0.568 114 R N 0.356 121.042 120.500 0.309 0.000 2.500 114 R HA 0.661 4.999 4.340 -0.004 0.000 0.275 114 R C 1.141 177.702 176.300 0.435 0.000 1.051 114 R CA 0.431 56.722 56.100 0.318 0.000 1.088 114 R CB 0.114 30.595 30.300 0.301 0.000 1.063 114 R HN 2.458 nan 8.270 nan 0.000 0.511 115 A N 2.158 125.168 122.820 0.317 0.000 2.640 115 A HA -0.122 4.196 4.320 -0.004 0.000 0.300 115 A C -1.039 176.726 177.584 0.303 0.000 1.499 115 A CA 0.646 52.851 52.037 0.281 0.000 0.759 115 A CB -1.358 17.764 19.000 0.204 0.000 1.048 115 A HN 0.632 nan 8.150 nan 0.000 0.450 116 P HA -0.134 nan 4.420 nan 0.000 0.220 116 P C 1.580 178.863 177.300 -0.027 0.000 1.148 116 P CA 1.153 64.342 63.100 0.149 0.000 0.803 116 P CB 0.038 31.788 31.700 0.084 0.000 0.782 117 L N 1.078 122.300 121.223 -0.002 0.000 1.990 117 L HA -0.210 4.128 4.340 -0.004 0.000 0.213 117 L C 1.741 178.478 176.870 -0.221 0.000 1.072 117 L CA 2.267 57.053 54.840 -0.090 0.000 0.755 117 L CB -1.647 40.393 42.059 -0.031 0.000 0.889 117 L HN -0.117 nan 8.230 nan 0.000 0.432 118 N N -1.737 116.811 118.700 -0.252 0.000 2.207 118 N HA -0.141 4.597 4.740 -0.004 0.000 0.182 118 N C 1.491 176.805 175.510 -0.326 0.000 1.020 118 N CA 1.616 54.434 53.050 -0.387 0.000 0.858 118 N CB -0.473 37.730 38.487 -0.474 0.000 0.991 118 N HN 0.425 nan 8.380 nan 0.000 0.427 119 W N 1.262 122.418 121.300 -0.239 0.000 2.363 119 W HA -0.102 4.556 4.660 -0.003 0.000 0.296 119 W C 2.169 178.450 176.519 -0.396 0.000 1.212 119 W CA 0.724 57.888 57.345 -0.302 0.000 1.260 119 W CB -0.458 28.754 29.460 -0.413 0.000 1.131 119 W HN -0.048 nan 8.180 nan 0.000 0.530 120 V N -1.255 118.429 119.914 -0.384 0.000 2.490 120 V HA -0.248 3.870 4.120 -0.004 0.000 0.250 120 V C 1.709 177.672 176.094 -0.218 0.000 1.061 120 V CA 1.562 63.559 62.300 -0.505 0.000 1.064 120 V CB -1.096 30.370 31.823 -0.594 0.000 0.670 120 V HN 0.265 nan 8.190 nan 0.000 0.461 121 L N -0.189 120.912 121.223 -0.203 0.000 2.044 121 L HA -0.063 4.275 4.340 -0.004 0.000 0.205 121 L C 2.745 179.540 176.870 -0.126 0.000 1.075 121 L CA 1.418 56.157 54.840 -0.169 0.000 0.747 121 L CB -0.616 41.312 42.059 -0.219 0.000 0.903 121 L HN 0.209 nan 8.230 nan 0.000 0.435 122 V N 0.349 120.188 119.914 -0.126 0.000 2.324 122 V HA -0.315 3.803 4.120 -0.004 0.000 0.250 122 V C 1.804 177.909 176.094 0.018 0.000 1.060 122 V CA 1.958 64.215 62.300 -0.072 0.000 1.042 122 V CB -0.639 31.147 31.823 -0.062 0.000 0.650 122 V HN 0.518 nan 8.190 nan 0.000 0.450 123 N N -0.101 118.641 118.700 0.070 0.000 2.398 123 N HA 0.117 4.855 4.740 -0.004 0.000 0.188 123 N C 1.397 176.948 175.510 0.069 0.000 1.122 123 N CA 0.930 54.050 53.050 0.116 0.000 0.866 123 N CB 0.446 39.065 38.487 0.220 0.000 0.970 123 N HN 0.590 nan 8.380 nan 0.000 0.462 124 G N 0.858 109.669 108.800 0.018 0.000 2.221 124 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.265 124 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.265 124 G C -0.174 174.737 174.900 0.019 0.000 1.041 124 G CA -0.091 45.017 45.100 0.012 0.000 0.807 124 G HN 0.208 nan 8.290 nan 0.000 0.502 125 E N -0.088 120.117 120.200 0.008 0.000 2.418 125 E HA 0.267 4.615 4.350 -0.004 0.000 0.261 125 E C 1.662 178.258 176.600 -0.006 0.000 1.070 125 E CA 0.761 57.169 56.400 0.013 0.000 0.931 125 E CB 0.661 30.349 29.700 -0.019 0.000 0.954 125 E HN 0.535 nan 8.360 nan 0.000 0.439 126 T N -1.555 113.005 114.554 0.010 0.000 3.069 126 T HA 0.202 4.549 4.350 -0.004 0.000 0.252 126 T C 0.311 175.013 174.700 0.004 0.000 1.053 126 T CA -0.078 62.025 62.100 0.005 0.000 0.964 126 T CB 0.416 69.292 68.868 0.014 0.000 1.005 126 T HN 0.324 nan 8.240 nan 0.000 0.532 127 E N -0.145 120.059 120.200 0.007 0.000 2.383 127 E HA 0.608 4.956 4.350 -0.004 0.000 0.275 127 E C -0.967 175.632 176.600 -0.002 0.000 0.918 127 E CA -0.763 55.643 56.400 0.010 0.000 0.764 127 E CB 2.575 32.294 29.700 0.030 0.000 1.252 127 E HN 0.105 nan 8.360 nan 0.000 0.449 128 T N -0.415 114.138 114.554 -0.002 0.000 2.587 128 T HA 0.858 5.205 4.350 -0.004 0.000 0.282 128 T C -1.011 173.710 174.700 0.034 0.000 1.018 128 T CA 0.093 62.191 62.100 -0.004 0.000 1.120 128 T CB 1.639 70.463 68.868 -0.072 0.000 1.538 128 T HN 0.728 nan 8.240 nan 0.000 0.480 129 G N -0.381 108.448 108.800 0.048 0.000 2.321 129 G HA2 0.501 4.458 3.960 -0.004 0.000 0.296 129 G HA3 0.501 4.458 3.960 -0.004 0.000 0.296 129 G C -1.476 173.484 174.900 0.100 0.000 1.287 129 G CA 0.142 45.285 45.100 0.072 0.000 0.846 129 G HN 1.564 nan 8.290 nan 0.000 0.508 130 V N -2.822 117.161 119.914 0.115 0.000 2.823 130 V HA 0.975 5.093 4.120 -0.004 0.000 0.312 130 V C -0.398 175.809 176.094 0.188 0.000 1.072 130 V CA -0.661 61.732 62.300 0.155 0.000 0.937 130 V CB 1.567 33.462 31.823 0.119 0.000 1.013 130 V HN 1.053 nan 8.190 nan 0.000 0.430 131 T N 4.743 119.457 114.554 0.265 0.000 2.886 131 T HA 0.655 5.003 4.350 -0.004 0.000 0.292 131 T C -1.023 173.883 174.700 0.344 0.000 1.012 131 T CA -0.259 62.014 62.100 0.289 0.000 0.982 131 T CB 1.590 70.646 68.868 0.314 0.000 1.018 131 T HN 0.849 nan 8.240 nan 0.000 0.451 132 L N 5.409 126.802 121.223 0.283 0.000 2.296 132 L HA 0.609 4.947 4.340 -0.004 0.000 0.286 132 L C -0.361 176.694 176.870 0.307 0.000 1.023 132 L CA -0.149 54.853 54.840 0.270 0.000 0.812 132 L CB 0.459 42.641 42.059 0.205 0.000 1.223 132 L HN 0.803 nan 8.230 nan 0.000 0.421 133 H N 3.220 122.453 119.070 0.272 0.000 2.980 133 H HA 0.553 5.107 4.556 -0.004 0.000 0.367 133 H C -0.943 174.507 175.328 0.204 0.000 1.206 133 H CA -1.223 54.956 56.048 0.219 0.000 1.126 133 H CB 1.019 30.858 29.762 0.129 0.000 1.838 133 H HN 0.421 nan 8.280 nan 0.000 0.552 134 R N 1.736 122.321 120.500 0.142 0.000 2.537 134 R HA 0.161 4.499 4.340 -0.004 0.000 0.280 134 R C 0.217 176.487 176.300 -0.050 0.000 1.058 134 R CA -0.087 55.930 56.100 -0.138 0.000 1.057 134 R CB 0.380 30.600 30.300 -0.133 0.000 0.973 134 R HN 0.617 nan 8.270 nan 0.000 0.438 135 M N 3.355 122.828 119.600 -0.211 0.000 2.144 135 M HA 0.289 4.767 4.480 -0.004 0.000 0.356 135 M C 0.431 176.678 176.300 -0.087 0.000 1.217 135 M CA -0.632 54.606 55.300 -0.102 0.000 1.087 135 M CB 1.083 33.581 32.600 -0.170 0.000 1.609 135 M HN 0.352 nan 8.290 nan 0.000 0.467 136 V N 0.572 120.475 119.914 -0.019 0.000 3.139 136 V HA 0.513 4.631 4.120 -0.004 0.000 0.310 136 V C 0.833 176.911 176.094 -0.027 0.000 1.260 136 V CA -0.866 61.411 62.300 -0.038 0.000 1.064 136 V CB 1.803 33.609 31.823 -0.029 0.000 1.160 136 V HN 0.932 nan 8.190 nan 0.000 0.470 137 K N -0.160 120.217 120.400 -0.038 0.000 2.057 137 K HA -0.031 4.287 4.320 -0.004 0.000 0.207 137 K C 1.238 177.824 176.600 -0.023 0.000 1.049 137 K CA 1.163 57.428 56.287 -0.037 0.000 0.931 137 K CB -0.021 32.443 32.500 -0.060 0.000 0.714 137 K HN 0.676 nan 8.250 nan 0.000 0.440 138 R N 0.853 121.336 120.500 -0.028 0.000 2.340 138 R HA 0.222 4.560 4.340 -0.004 0.000 0.300 138 R C -1.205 175.084 176.300 -0.019 0.000 1.069 138 R CA 0.139 56.221 56.100 -0.029 0.000 0.984 138 R CB 0.950 31.223 30.300 -0.046 0.000 1.003 138 R HN 0.256 nan 8.270 nan 0.000 0.459 139 A N 4.046 126.860 122.820 -0.010 0.000 2.546 139 A HA 0.108 4.425 4.320 -0.004 0.000 0.243 139 A C -0.179 177.368 177.584 -0.062 0.000 1.063 139 A CA 0.562 52.602 52.037 0.004 0.000 0.757 139 A CB -0.073 18.939 19.000 0.021 0.000 0.991 139 A HN 0.976 nan 8.150 nan 0.000 0.503 140 D N 0.061 120.426 120.400 -0.058 0.000 3.012 140 D HA -0.231 4.407 4.640 -0.004 0.000 0.222 140 D C 0.698 176.720 176.300 -0.463 0.000 1.167 140 D CA 1.615 55.406 54.000 -0.349 0.000 0.854 140 D CB -1.464 39.047 40.800 -0.481 0.000 1.107 140 D HN 0.949 nan 8.370 nan 0.000 0.421 141 A N -0.465 122.206 122.820 -0.249 0.000 2.431 141 A HA 0.540 4.858 4.320 -0.004 0.000 0.239 141 A C 1.395 178.913 177.584 -0.110 0.000 1.230 141 A CA 0.724 52.654 52.037 -0.177 0.000 0.928 141 A CB 0.544 19.482 19.000 -0.103 0.000 1.006 141 A HN 0.299 nan 8.150 nan 0.000 0.520 142 G N -0.481 108.300 108.800 -0.032 0.000 2.616 142 G HA2 0.495 4.453 3.960 -0.004 0.000 0.268 142 G HA3 0.495 4.453 3.960 -0.004 0.000 0.268 142 G C 0.406 175.357 174.900 0.084 0.000 1.213 142 G CA 0.088 45.229 45.100 0.069 0.000 0.926 142 G HN 0.772 nan 8.290 nan 0.000 0.523 143 A N -0.590 122.280 122.820 0.083 0.000 2.498 143 A HA 0.417 4.734 4.320 -0.004 0.000 0.239 143 A C 0.423 178.105 177.584 0.164 0.000 1.068 143 A CA -0.109 51.982 52.037 0.090 0.000 0.766 143 A CB -0.066 18.975 19.000 0.068 0.000 1.003 143 A HN 0.537 nan 8.150 nan 0.000 0.497 144 I N 2.794 123.450 120.570 0.144 0.000 2.441 144 I HA 0.135 4.303 4.170 -0.004 0.000 0.287 144 I C 0.741 176.962 176.117 0.173 0.000 1.049 144 I CA -0.110 61.300 61.300 0.183 0.000 1.381 144 I CB 1.437 39.517 38.000 0.134 0.000 1.409 144 I HN 0.439 nan 8.210 nan 0.000 0.523 145 V N 5.375 125.412 119.914 0.205 0.000 3.379 145 V HA 0.371 4.489 4.120 -0.004 0.000 0.249 145 V C 0.512 176.683 176.094 0.127 0.000 1.184 145 V CA 0.511 62.913 62.300 0.170 0.000 1.106 145 V CB 0.533 32.481 31.823 0.209 0.000 0.826 145 V HN 0.842 nan 8.190 nan 0.000 0.465 146 A N -0.171 122.731 122.820 0.137 0.000 2.589 146 A HA 0.786 5.104 4.320 -0.004 0.000 0.296 146 A C -1.204 176.455 177.584 0.125 0.000 1.062 146 A CA -0.378 51.725 52.037 0.109 0.000 0.686 146 A CB 2.045 21.097 19.000 0.086 0.000 1.282 146 A HN 0.140 nan 8.150 nan 0.000 0.404 147 Q N 0.131 119.993 119.800 0.104 0.000 2.377 147 Q HA 0.691 5.029 4.340 -0.004 0.000 0.279 147 Q C -2.450 173.600 176.000 0.084 0.000 1.049 147 Q CA -0.723 55.146 55.803 0.109 0.000 0.825 147 Q CB 2.338 31.142 28.738 0.111 0.000 1.401 147 Q HN 1.026 nan 8.270 nan 0.000 0.404 148 L N 2.625 123.898 121.223 0.083 0.000 2.439 148 L HA 0.579 4.917 4.340 -0.004 0.000 0.270 148 L C -1.585 175.325 176.870 0.066 0.000 0.972 148 L CA -0.166 54.712 54.840 0.064 0.000 0.836 148 L CB 1.905 43.992 42.059 0.047 0.000 1.255 148 L HN 0.703 nan 8.230 nan 0.000 0.404 149 R N 5.446 125.981 120.500 0.059 0.000 2.368 149 R HA 0.830 5.168 4.340 -0.004 0.000 0.302 149 R C -0.901 175.428 176.300 0.047 0.000 1.002 149 R CA -0.541 55.593 56.100 0.056 0.000 0.929 149 R CB 0.992 31.324 30.300 0.053 0.000 1.073 149 R HN 0.811 nan 8.270 nan 0.000 0.464 150 I N 0.030 120.625 120.570 0.042 0.000 2.934 150 I HA 0.694 4.862 4.170 -0.004 0.000 0.306 150 I C -0.786 175.344 176.117 0.022 0.000 1.110 150 I CA -1.318 60.003 61.300 0.035 0.000 1.019 150 I CB 2.281 40.304 38.000 0.038 0.000 1.227 150 I HN 0.639 nan 8.210 nan 0.000 0.434 151 A N 4.748 127.578 122.820 0.016 0.000 2.316 151 A HA 0.732 5.049 4.320 -0.004 0.000 0.284 151 A C -0.382 177.199 177.584 -0.005 0.000 1.115 151 A CA -0.502 51.539 52.037 0.007 0.000 0.812 151 A CB 0.356 19.360 19.000 0.007 0.000 1.064 151 A HN 0.670 nan 8.150 nan 0.000 0.489 152 I N 1.962 122.525 120.570 -0.013 0.000 2.339 152 I HA 0.427 4.595 4.170 -0.004 0.000 0.290 152 I C 0.747 176.853 176.117 -0.019 0.000 0.994 152 I CA -0.203 61.081 61.300 -0.026 0.000 1.191 152 I CB 1.534 39.508 38.000 -0.043 0.000 1.343 152 I HN 0.717 nan 8.210 nan 0.000 0.458 153 A N 8.048 130.856 122.820 -0.019 0.000 2.322 153 A HA 0.477 4.795 4.320 -0.004 0.000 0.269 153 A C -1.727 175.852 177.584 -0.008 0.000 1.094 153 A CA -1.283 50.747 52.037 -0.011 0.000 0.807 153 A CB 0.075 19.068 19.000 -0.012 0.000 1.047 153 A HN 0.550 nan 8.150 nan 0.000 0.487 154 P HA -0.138 nan 4.420 nan 0.000 0.219 154 P C 0.390 177.713 177.300 0.038 0.000 1.146 154 P CA 1.653 64.768 63.100 0.026 0.000 0.808 154 P CB 0.115 31.833 31.700 0.030 0.000 0.779 155 D N -2.650 117.762 120.400 0.020 0.000 2.340 155 D HA -0.001 4.637 4.640 -0.004 0.000 0.217 155 D C 0.041 176.331 176.300 -0.017 0.000 1.081 155 D CA -0.070 53.942 54.000 0.020 0.000 0.842 155 D CB -0.760 40.054 40.800 0.023 0.000 0.934 155 D HN 0.029 nan 8.370 nan 0.000 0.511 156 D N 1.146 121.525 120.400 -0.034 0.000 2.443 156 D HA 0.171 4.809 4.640 -0.004 0.000 0.239 156 D C 0.921 177.165 176.300 -0.094 0.000 1.136 156 D CA 0.149 54.114 54.000 -0.058 0.000 0.879 156 D CB 1.301 42.064 40.800 -0.062 0.000 1.195 156 D HN 0.365 nan 8.370 nan 0.000 0.443 157 I N -2.113 118.393 120.570 -0.107 0.000 3.264 157 I HA 0.580 4.748 4.170 -0.004 0.000 0.309 157 I C 1.215 177.210 176.117 -0.204 0.000 1.099 157 I CA -1.071 60.141 61.300 -0.147 0.000 0.989 157 I CB 1.536 39.473 38.000 -0.106 0.000 1.250 157 I HN 0.247 nan 8.210 nan 0.000 0.478 158 A N 1.261 123.898 122.820 -0.305 0.000 1.892 158 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 158 A C 2.043 179.384 177.584 -0.404 0.000 1.188 158 A CA 2.402 54.114 52.037 -0.542 0.000 0.631 158 A CB -0.888 17.464 19.000 -1.079 0.000 0.822 158 A HN 0.797 nan 8.150 nan 0.000 0.447 159 I N 0.328 120.768 120.570 -0.217 0.000 2.315 159 I HA -0.166 4.001 4.170 -0.004 0.000 0.248 159 I C 2.668 178.630 176.117 -0.258 0.000 1.117 159 I CA 2.403 63.589 61.300 -0.189 0.000 1.404 159 I CB -0.464 37.396 38.000 -0.234 0.000 1.071 159 I HN 0.530 nan 8.210 nan 0.000 0.419 160 T N -1.470 113.004 114.554 -0.133 0.000 2.857 160 T HA -0.161 4.186 4.350 -0.004 0.000 0.266 160 T C 1.927 176.607 174.700 -0.034 0.000 1.048 160 T CA 1.310 63.388 62.100 -0.037 0.000 1.139 160 T CB -0.846 68.013 68.868 -0.014 0.000 0.874 160 T HN 0.270 nan 8.240 nan 0.000 0.455 161 L N 1.179 122.358 121.223 -0.074 0.000 2.093 161 L HA 0.062 4.399 4.340 -0.004 0.000 0.208 161 L C 2.439 179.296 176.870 -0.021 0.000 1.085 161 L CA 1.927 56.733 54.840 -0.057 0.000 0.755 161 L CB -1.122 40.877 42.059 -0.101 0.000 0.904 161 L HN 0.492 nan 8.230 nan 0.000 0.435 162 H N -1.169 117.825 119.070 -0.125 0.000 2.319 162 H HA -0.220 4.333 4.556 -0.004 0.000 0.297 162 H C 2.166 177.510 175.328 0.028 0.000 1.097 162 H CA 2.558 58.584 56.048 -0.035 0.000 1.285 162 H CB -0.258 29.506 29.762 0.003 0.000 1.368 162 H HN 0.601 nan 8.280 nan 0.000 0.495 163 H N -0.260 118.804 119.070 -0.009 0.000 2.387 163 H HA -0.052 4.502 4.556 -0.004 0.000 0.299 163 H C 2.211 177.503 175.328 -0.060 0.000 1.090 163 H CA 1.206 57.213 56.048 -0.069 0.000 1.332 163 H CB 0.169 29.936 29.762 0.008 0.000 1.386 163 H HN 0.341 nan 8.280 nan 0.000 0.516 164 K N 0.539 120.986 120.400 0.079 0.000 2.057 164 K HA -0.113 4.205 4.320 -0.004 0.000 0.207 164 K C 2.083 178.716 176.600 0.055 0.000 1.049 164 K CA 0.964 57.285 56.287 0.057 0.000 0.931 164 K CB -0.036 32.479 32.500 0.024 0.000 0.714 164 K HN 0.215 nan 8.250 nan 0.000 0.440 165 L N 0.455 121.679 121.223 0.001 0.000 2.046 165 L HA -0.256 4.081 4.340 -0.004 0.000 0.208 165 L C 2.553 179.395 176.870 -0.046 0.000 1.077 165 L CA 0.947 55.781 54.840 -0.010 0.000 0.747 165 L CB -0.462 41.592 42.059 -0.008 0.000 0.896 165 L HN 0.331 nan 8.230 nan 0.000 0.432 166 C N -1.273 117.960 119.300 -0.111 0.000 2.432 166 C HA -0.214 4.244 4.460 -0.004 0.000 0.277 166 C C 2.777 177.741 174.990 -0.044 0.000 1.249 166 C CA 1.039 59.982 59.018 -0.125 0.000 1.725 166 C CB -1.026 26.614 27.740 -0.165 0.000 2.028 166 C HN 0.581 nan 8.230 nan 0.000 0.477 167 H N 1.260 120.288 119.070 -0.069 0.000 2.352 167 H HA -0.084 4.470 4.556 -0.004 0.000 0.299 167 H C 2.152 177.454 175.328 -0.044 0.000 1.097 167 H CA 2.179 58.196 56.048 -0.052 0.000 1.311 167 H CB -0.234 29.508 29.762 -0.033 0.000 1.377 167 H HN 0.361 nan 8.280 nan 0.000 0.504 168 A N 0.803 123.617 122.820 -0.010 0.000 1.902 168 A HA -0.079 4.239 4.320 -0.004 0.000 0.217 168 A C 2.631 180.166 177.584 -0.081 0.000 1.181 168 A CA 1.747 53.757 52.037 -0.045 0.000 0.623 168 A CB -1.382 17.638 19.000 0.033 0.000 0.818 168 A HN 0.631 nan 8.150 nan 0.000 0.443 169 A N -0.180 122.598 122.820 -0.070 0.000 1.902 169 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 169 A C 2.243 179.747 177.584 -0.133 0.000 1.181 169 A CA 1.598 53.589 52.037 -0.076 0.000 0.623 169 A CB -0.491 18.455 19.000 -0.090 0.000 0.818 169 A HN 0.562 nan 8.150 nan 0.000 0.443 170 R N -0.662 119.731 120.500 -0.178 0.000 2.083 170 R HA -0.176 4.162 4.340 -0.004 0.000 0.237 170 R C 2.530 178.716 176.300 -0.191 0.000 1.137 170 R CA 1.810 57.790 56.100 -0.201 0.000 0.951 170 R CB -0.389 29.786 30.300 -0.209 0.000 0.851 170 R HN 0.701 nan 8.270 nan 0.000 0.434 171 Q N 0.585 120.247 119.800 -0.230 0.000 2.050 171 Q HA -0.166 4.172 4.340 -0.004 0.000 0.202 171 Q C 2.322 178.263 176.000 -0.098 0.000 0.980 171 Q CA 1.362 57.059 55.803 -0.177 0.000 0.840 171 Q CB -0.209 28.412 28.738 -0.195 0.000 0.898 171 Q HN 0.342 nan 8.270 nan 0.000 0.424 172 L N 0.579 121.758 121.223 -0.073 0.000 2.042 172 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 172 L C 2.099 178.948 176.870 -0.035 0.000 1.076 172 L CA 1.195 56.019 54.840 -0.027 0.000 0.749 172 L CB -0.114 41.950 42.059 0.010 0.000 0.893 172 L HN 0.241 nan 8.230 nan 0.000 0.432 173 L N -0.513 120.667 121.223 -0.071 0.000 2.056 173 L HA -0.197 4.141 4.340 -0.004 0.000 0.207 173 L C 2.527 179.342 176.870 -0.092 0.000 1.078 173 L CA 1.349 56.131 54.840 -0.097 0.000 0.749 173 L CB -0.573 41.379 42.059 -0.179 0.000 0.901 173 L HN 0.310 nan 8.230 nan 0.000 0.433 174 E N -0.155 119.990 120.200 -0.092 0.000 2.110 174 E HA -0.262 4.086 4.350 -0.004 0.000 0.193 174 E C 2.199 178.780 176.600 -0.031 0.000 0.988 174 E CA 1.129 57.490 56.400 -0.066 0.000 0.804 174 E CB -0.041 29.616 29.700 -0.072 0.000 0.745 174 E HN 0.578 nan 8.360 nan 0.000 0.458 175 Q N -0.547 119.237 119.800 -0.027 0.000 2.245 175 Q HA -0.042 4.296 4.340 -0.004 0.000 0.201 175 Q C 1.662 177.668 176.000 0.011 0.000 0.955 175 Q CA 1.290 57.091 55.803 -0.003 0.000 0.870 175 Q CB 0.380 29.116 28.738 -0.003 0.000 0.945 175 Q HN 0.159 nan 8.270 nan 0.000 0.461 176 T N 0.215 114.771 114.554 0.002 0.000 3.042 176 T HA 0.140 4.488 4.350 -0.004 0.000 0.245 176 T C 1.788 176.493 174.700 0.010 0.000 1.029 176 T CA -0.071 62.034 62.100 0.008 0.000 1.120 176 T CB 0.143 69.013 68.868 0.004 0.000 0.917 176 T HN 0.076 nan 8.240 nan 0.000 0.467 177 L N 1.244 122.466 121.223 -0.001 0.000 2.079 177 L HA -0.063 4.275 4.340 -0.004 0.000 0.210 177 L C -0.696 176.259 176.870 0.141 0.000 1.081 177 L CA 1.459 56.327 54.840 0.047 0.000 0.752 177 L CB -1.515 40.513 42.059 -0.052 0.000 0.896 177 L HN 0.196 nan 8.230 nan 0.000 0.433 178 P HA -0.157 nan 4.420 nan 0.000 0.217 178 P C 1.462 178.800 177.300 0.065 0.000 1.150 178 P CA 1.662 64.799 63.100 0.061 0.000 0.832 178 P CB 0.019 31.786 31.700 0.112 0.000 0.787 179 A N -0.655 122.217 122.820 0.087 0.000 1.898 179 A HA -0.159 4.159 4.320 -0.004 0.000 0.216 179 A C 2.194 179.818 177.584 0.065 0.000 1.181 179 A CA 1.339 53.433 52.037 0.095 0.000 0.620 179 A CB -1.584 17.458 19.000 0.069 0.000 0.819 179 A HN 0.105 nan 8.150 nan 0.000 0.442 180 I N -0.638 119.955 120.570 0.038 0.000 2.226 180 I HA -0.255 3.912 4.170 -0.004 0.000 0.245 180 I C 2.527 178.675 176.117 0.052 0.000 1.100 180 I CA 1.772 63.095 61.300 0.038 0.000 1.374 180 I CB -0.240 37.752 38.000 -0.013 0.000 1.057 180 I HN 0.341 nan 8.210 nan 0.000 0.413 181 K N 0.116 120.492 120.400 -0.040 0.000 2.147 181 K HA -0.192 4.126 4.320 -0.004 0.000 0.205 181 K C 1.736 178.137 176.600 -0.331 0.000 1.049 181 K CA 1.316 57.413 56.287 -0.317 0.000 0.936 181 K CB 0.019 32.137 32.500 -0.637 0.000 0.722 181 K HN 0.417 nan 8.250 nan 0.000 0.446 182 H N -1.448 117.631 119.070 0.015 0.000 2.551 182 H HA 0.165 4.719 4.556 -0.004 0.000 0.271 182 H C 0.925 176.271 175.328 0.030 0.000 0.984 182 H CA 0.737 56.793 56.048 0.013 0.000 1.164 182 H CB 0.954 30.723 29.762 0.011 0.000 1.437 182 H HN 0.474 nan 8.280 nan 0.000 0.550 183 G N 1.634 110.504 108.800 0.116 0.000 2.147 183 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.244 183 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.244 183 G C -0.380 174.581 174.900 0.102 0.000 1.005 183 G CA -0.141 45.023 45.100 0.105 0.000 0.713 183 G HN 0.279 nan 8.290 nan 0.000 0.515 184 N N 0.392 119.156 118.700 0.107 0.000 2.439 184 N HA 0.642 5.380 4.740 -0.004 0.000 0.249 184 N C 0.103 175.664 175.510 0.086 0.000 1.003 184 N CA -0.303 52.801 53.050 0.090 0.000 0.942 184 N CB 1.311 39.852 38.487 0.089 0.000 1.115 184 N HN 0.444 nan 8.380 nan 0.000 0.505 185 I N 2.803 123.426 120.570 0.088 0.000 2.673 185 I HA 0.072 4.240 4.170 -0.004 0.000 0.257 185 I C -1.627 174.557 176.117 0.112 0.000 1.625 185 I CA -0.471 60.891 61.300 0.103 0.000 0.873 185 I CB 0.266 38.344 38.000 0.130 0.000 1.534 185 I HN 0.253 nan 8.210 nan 0.000 0.508 186 L N 6.570 127.848 121.223 0.090 0.000 2.453 186 L HA 0.368 4.706 4.340 -0.004 0.000 0.272 186 L C 0.112 177.042 176.870 0.100 0.000 1.182 186 L CA 0.965 55.854 54.840 0.083 0.000 0.858 186 L CB 0.638 42.737 42.059 0.066 0.000 1.120 186 L HN 0.607 nan 8.230 nan 0.000 0.474 187 E N 5.159 125.415 120.200 0.094 0.000 2.312 187 E HA 0.589 4.937 4.350 -0.004 0.000 0.267 187 E C -1.460 175.185 176.600 0.075 0.000 0.894 187 E CA -0.977 55.485 56.400 0.103 0.000 0.773 187 E CB 2.129 31.898 29.700 0.115 0.000 1.241 187 E HN 0.402 nan 8.360 nan 0.000 0.432 188 I N 1.415 122.030 120.570 0.075 0.000 2.466 188 I HA 0.358 4.526 4.170 -0.004 0.000 0.289 188 I C 0.170 176.316 176.117 0.049 0.000 1.026 188 I CA -0.835 60.499 61.300 0.055 0.000 1.078 188 I CB 1.206 39.237 38.000 0.053 0.000 1.249 188 I HN 0.816 nan 8.210 nan 0.000 0.429 189 A N 6.499 129.338 122.820 0.033 0.000 2.498 189 A HA 0.194 4.512 4.320 -0.004 0.000 0.239 189 A C 0.458 178.051 177.584 0.014 0.000 1.068 189 A CA -0.086 51.963 52.037 0.020 0.000 0.766 189 A CB 0.108 19.113 19.000 0.009 0.000 1.003 189 A HN 0.752 nan 8.150 nan 0.000 0.497 190 Q N 0.582 120.383 119.800 0.002 0.000 2.392 190 Q HA 0.139 4.477 4.340 -0.004 0.000 0.262 190 Q C -0.316 175.676 176.000 -0.014 0.000 1.003 190 Q CA 0.238 56.034 55.803 -0.010 0.000 0.888 190 Q CB 0.647 29.361 28.738 -0.039 0.000 1.260 190 Q HN 0.625 nan 8.270 nan 0.000 0.435 191 R N 2.374 122.867 120.500 -0.012 0.000 2.248 191 R HA 0.044 4.381 4.340 -0.004 0.000 0.337 191 R C 0.514 176.798 176.300 -0.027 0.000 1.106 191 R CA -0.361 55.731 56.100 -0.015 0.000 0.959 191 R CB 0.583 30.879 30.300 -0.007 0.000 1.075 191 R HN 0.579 nan 8.270 nan 0.000 0.480 192 E N 2.235 122.415 120.200 -0.033 0.000 2.153 192 E HA -0.207 4.141 4.350 -0.004 0.000 0.194 192 E C 1.401 177.972 176.600 -0.048 0.000 0.988 192 E CA 1.133 57.506 56.400 -0.046 0.000 0.811 192 E CB 0.049 29.722 29.700 -0.045 0.000 0.746 192 E HN 0.612 nan 8.360 nan 0.000 0.466 193 N N 0.826 119.503 118.700 -0.038 0.000 2.364 193 N HA -0.185 4.552 4.740 -0.004 0.000 0.183 193 N C 1.070 176.556 175.510 -0.041 0.000 1.022 193 N CA 0.854 53.881 53.050 -0.038 0.000 0.883 193 N CB -0.186 38.284 38.487 -0.028 0.000 0.965 193 N HN 0.268 nan 8.380 nan 0.000 0.438 194 E N -0.092 120.086 120.200 -0.036 0.000 2.472 194 E HA 0.241 4.589 4.350 -0.004 0.000 0.196 194 E C 0.177 176.748 176.600 -0.049 0.000 1.033 194 E CA -0.303 56.077 56.400 -0.033 0.000 0.886 194 E CB 0.492 30.183 29.700 -0.015 0.000 0.944 194 E HN 0.424 nan 8.360 nan 0.000 0.492 195 A N 1.833 124.614 122.820 -0.066 0.000 2.425 195 A HA 0.280 4.598 4.320 -0.004 0.000 0.249 195 A C 0.478 177.984 177.584 -0.129 0.000 1.084 195 A CA -0.015 51.970 52.037 -0.086 0.000 0.781 195 A CB 0.207 19.151 19.000 -0.093 0.000 1.019 195 A HN 0.117 nan 8.150 nan 0.000 0.490 196 T N -1.572 112.889 114.554 -0.154 0.000 2.907 196 T HA 0.662 5.010 4.350 -0.004 0.000 0.292 196 T C -0.634 173.899 174.700 -0.277 0.000 1.043 196 T CA -0.746 61.192 62.100 -0.269 0.000 1.003 196 T CB 1.046 69.736 68.868 -0.297 0.000 1.084 196 T HN 0.995 nan 8.240 nan 0.000 0.483 197 C N 1.709 120.697 119.300 -0.519 0.000 2.686 197 C HA 0.819 5.277 4.460 -0.004 0.000 0.318 197 C C -1.163 173.369 174.990 -0.762 0.000 1.160 197 C CA -1.111 57.675 59.018 -0.387 0.000 1.396 197 C CB 0.057 27.657 27.740 -0.234 0.000 1.924 197 C HN 0.917 nan 8.230 nan 0.000 0.471 198 F N 0.684 120.473 119.950 -0.268 0.000 2.563 198 F HA 0.718 5.243 4.527 -0.003 0.000 0.316 198 F C 0.825 176.554 175.800 -0.119 0.000 1.076 198 F CA -0.183 57.549 58.000 -0.447 0.000 0.921 198 F CB 1.809 40.163 39.000 -1.076 0.000 1.209 198 F HN 0.856 nan 8.300 nan 0.000 0.462 199 G N 0.609 109.495 108.800 0.143 0.000 2.535 199 G HA2 0.417 4.375 3.960 -0.004 0.000 0.303 199 G HA3 0.417 4.375 3.960 -0.004 0.000 0.303 199 G C -0.865 174.311 174.900 0.459 0.000 1.237 199 G CA -0.986 44.267 45.100 0.255 0.000 0.986 199 G HN 0.689 nan 8.290 nan 0.000 0.494 200 R N -0.198 120.489 120.500 0.312 0.000 2.583 200 R HA 0.073 4.411 4.340 -0.004 0.000 0.274 200 R C -0.053 176.435 176.300 0.314 0.000 0.998 200 R CA 0.409 56.679 56.100 0.284 0.000 1.081 200 R CB 0.254 30.663 30.300 0.180 0.000 0.940 200 R HN 0.435 nan 8.270 nan 0.000 0.413 201 R N 1.862 122.510 120.500 0.247 0.000 2.407 201 R HA 0.174 4.512 4.340 -0.004 0.000 0.303 201 R C -0.119 176.255 176.300 0.122 0.000 0.981 201 R CA -0.505 55.676 56.100 0.135 0.000 0.905 201 R CB 1.874 32.130 30.300 -0.073 0.000 1.099 201 R HN 0.657 nan 8.270 nan 0.000 0.459 202 T N 0.383 115.005 114.554 0.113 0.000 2.934 202 T HA 0.271 4.619 4.350 -0.004 0.000 0.283 202 T C -1.698 173.069 174.700 0.111 0.000 1.005 202 T CA -2.210 59.954 62.100 0.107 0.000 1.041 202 T CB 1.343 70.273 68.868 0.104 0.000 1.042 202 T HN 0.220 nan 8.240 nan 0.000 0.505 203 P HA -0.093 nan 4.420 nan 0.000 0.217 203 P C 0.935 178.379 177.300 0.239 0.000 1.151 203 P CA 1.257 64.434 63.100 0.130 0.000 0.849 203 P CB -0.012 31.721 31.700 0.055 0.000 0.787 204 D N -1.004 119.521 120.400 0.210 0.000 2.218 204 D HA -0.155 4.483 4.640 -0.004 0.000 0.204 204 D C 1.164 177.642 176.300 0.296 0.000 0.976 204 D CA 0.878 55.085 54.000 0.345 0.000 0.853 204 D CB -0.444 40.475 40.800 0.198 0.000 0.939 204 D HN 0.073 nan 8.370 nan 0.000 0.481 205 D N -0.665 119.836 120.400 0.168 0.000 2.378 205 D HA -0.008 4.629 4.640 -0.004 0.000 0.227 205 D C 0.680 176.971 176.300 -0.015 0.000 1.012 205 D CA 0.396 54.445 54.000 0.082 0.000 0.905 205 D CB 0.223 41.043 40.800 0.033 0.000 0.895 205 D HN 0.116 nan 8.370 nan 0.000 0.532 206 S N 0.349 116.057 115.700 0.013 0.000 2.583 206 S HA 0.082 4.550 4.470 -0.004 0.000 0.239 206 S C 0.236 174.544 174.600 -0.487 0.000 0.966 206 S CA -0.686 57.432 58.200 -0.137 0.000 0.973 206 S CB -0.092 63.101 63.200 -0.011 0.000 0.794 206 S HN 0.163 nan 8.310 nan 0.000 0.463 207 F N 2.889 122.378 119.950 -0.767 0.000 2.538 207 F HA 0.326 4.851 4.527 -0.004 0.000 0.371 207 F C -0.219 175.150 175.800 -0.719 0.000 1.087 207 F CA -1.092 56.239 58.000 -1.116 0.000 1.250 207 F CB 0.224 38.854 39.000 -0.617 0.000 1.110 207 F HN 0.028 nan 8.300 nan 0.000 0.570 208 L N 6.608 126.943 121.223 -1.479 0.000 2.281 208 L HA 0.284 4.622 4.340 -0.004 0.000 0.285 208 L C -0.259 175.527 176.870 -1.807 0.000 1.074 208 L CA -0.220 53.766 54.840 -1.423 0.000 0.817 208 L CB 0.690 41.917 42.059 -1.387 0.000 1.168 208 L HN 0.578 nan 8.230 nan 0.000 0.434 209 E N 2.929 122.384 120.200 -1.241 0.000 2.073 209 E HA 0.070 4.418 4.350 -0.004 0.000 0.269 209 E C -0.367 175.829 176.600 -0.674 0.000 0.917 209 E CA -0.273 55.626 56.400 -0.836 0.000 0.757 209 E CB 0.908 30.335 29.700 -0.456 0.000 1.111 209 E HN 0.538 nan 8.360 nan 0.000 0.410 210 W N 1.890 123.064 121.300 -0.210 0.000 2.611 210 W HA -0.111 4.547 4.660 -0.003 0.000 0.251 210 W C 2.204 178.677 176.519 -0.078 0.000 1.265 210 W CA 0.342 57.610 57.345 -0.128 0.000 1.295 210 W CB 0.017 29.451 29.460 -0.043 0.000 1.129 210 W HN 0.705 nan 8.180 nan 0.000 0.630 211 H N 0.043 119.182 119.070 0.115 0.000 2.521 211 H HA 0.111 4.665 4.556 -0.004 0.000 0.286 211 H C 0.393 175.748 175.328 0.046 0.000 1.034 211 H CA 0.638 56.734 56.048 0.081 0.000 1.278 211 H CB -0.285 29.513 29.762 0.060 0.000 1.386 211 H HN 0.085 nan 8.280 nan 0.000 0.567 212 K N 1.753 121.886 120.400 -0.444 0.000 2.180 212 K HA 0.224 4.542 4.320 -0.004 0.000 0.251 212 K C -2.438 174.113 176.600 -0.081 0.000 1.014 212 K CA -1.740 54.383 56.287 -0.275 0.000 0.913 212 K CB 0.174 32.449 32.500 -0.375 0.000 1.008 212 K HN 0.133 nan 8.250 nan 0.000 0.490 213 P HA -0.068 nan 4.420 nan 0.000 0.269 213 P C -0.177 177.127 177.300 0.007 0.000 1.209 213 P CA 0.238 63.341 63.100 0.004 0.000 0.776 213 P CB 0.695 32.401 31.700 0.010 0.000 0.876 214 A N 2.503 125.346 122.820 0.039 0.000 1.948 214 A HA -0.204 4.114 4.320 -0.004 0.000 0.220 214 A C 2.307 179.922 177.584 0.053 0.000 1.177 214 A CA 2.188 54.261 52.037 0.061 0.000 0.636 214 A CB -1.576 17.463 19.000 0.065 0.000 0.815 214 A HN 0.518 nan 8.150 nan 0.000 0.449 215 S N -0.784 114.936 115.700 0.034 0.000 2.368 215 S HA -0.122 4.346 4.470 -0.004 0.000 0.225 215 S C 1.898 176.535 174.600 0.063 0.000 1.030 215 S CA 1.416 59.648 58.200 0.053 0.000 0.999 215 S CB -0.371 62.846 63.200 0.028 0.000 0.844 215 S HN 0.372 nan 8.310 nan 0.000 0.459 216 V N 1.992 121.914 119.914 0.012 0.000 2.358 216 V HA -0.128 3.989 4.120 -0.004 0.000 0.246 216 V C 2.122 178.177 176.094 -0.066 0.000 1.047 216 V CA 1.438 63.723 62.300 -0.025 0.000 1.035 216 V CB -0.660 31.134 31.823 -0.047 0.000 0.658 216 V HN 0.426 nan 8.190 nan 0.000 0.452 217 L N -0.603 120.570 121.223 -0.082 0.000 2.056 217 L HA -0.196 4.142 4.340 -0.004 0.000 0.207 217 L C 2.606 179.441 176.870 -0.059 0.000 1.078 217 L CA 1.965 56.715 54.840 -0.151 0.000 0.749 217 L CB -0.870 41.072 42.059 -0.194 0.000 0.901 217 L HN 0.426 nan 8.230 nan 0.000 0.433 218 H N 0.744 119.774 119.070 -0.066 0.000 2.352 218 H HA -0.168 4.386 4.556 -0.004 0.000 0.299 218 H C 2.132 177.424 175.328 -0.059 0.000 1.097 218 H CA 1.983 58.009 56.048 -0.036 0.000 1.311 218 H CB 0.044 29.802 29.762 -0.006 0.000 1.377 218 H HN 0.220 nan 8.280 nan 0.000 0.504 219 N N -0.040 118.615 118.700 -0.076 0.000 2.166 219 N HA -0.164 4.574 4.740 -0.004 0.000 0.186 219 N C 2.090 177.490 175.510 -0.184 0.000 1.019 219 N CA 1.385 54.346 53.050 -0.148 0.000 0.856 219 N CB -0.417 38.031 38.487 -0.065 0.000 0.993 219 N HN 0.499 nan 8.380 nan 0.000 0.426 220 M N 0.359 119.855 119.600 -0.175 0.000 2.117 220 M HA -0.106 4.371 4.480 -0.004 0.000 0.262 220 M C 1.619 177.797 176.300 -0.204 0.000 1.065 220 M CA 1.151 56.328 55.300 -0.206 0.000 1.114 220 M CB 0.055 32.510 32.600 -0.242 0.000 1.361 220 M HN -0.126 nan 8.290 nan 0.000 0.408 221 V N 0.788 120.586 119.914 -0.192 0.000 2.287 221 V HA -0.305 3.813 4.120 -0.004 0.000 0.248 221 V C 2.317 178.326 176.094 -0.143 0.000 1.053 221 V CA 2.186 64.399 62.300 -0.144 0.000 1.027 221 V CB -0.865 30.902 31.823 -0.094 0.000 0.646 221 V HN 0.511 nan 8.190 nan 0.000 0.447 222 R N 0.198 120.555 120.500 -0.238 0.000 2.081 222 R HA -0.098 4.240 4.340 -0.004 0.000 0.235 222 R C 2.411 178.584 176.300 -0.211 0.000 1.131 222 R CA 1.438 57.402 56.100 -0.227 0.000 0.960 222 R CB -0.635 29.486 30.300 -0.297 0.000 0.856 222 R HN 0.533 nan 8.270 nan 0.000 0.436 223 A N 0.759 123.438 122.820 -0.235 0.000 2.019 223 A HA -0.090 4.228 4.320 -0.004 0.000 0.219 223 A C 1.782 179.165 177.584 -0.334 0.000 1.164 223 A CA 1.618 53.477 52.037 -0.297 0.000 0.644 223 A CB -0.024 18.802 19.000 -0.289 0.000 0.805 223 A HN 0.259 nan 8.150 nan 0.000 0.449 224 V N -4.614 115.195 119.914 -0.176 0.000 2.991 224 V HA 0.709 4.827 4.120 -0.004 0.000 0.355 224 V C 0.553 176.767 176.094 0.200 0.000 1.384 224 V CA -0.515 61.776 62.300 -0.015 0.000 1.171 224 V CB -0.977 30.860 31.823 0.023 0.000 1.190 224 V HN 0.569 nan 8.190 nan 0.000 0.540 225 A N 0.696 123.598 122.820 0.137 0.000 2.448 225 A HA 0.335 4.653 4.320 -0.004 0.000 0.239 225 A C 0.333 178.115 177.584 0.330 0.000 1.080 225 A CA 0.466 52.669 52.037 0.276 0.000 0.779 225 A CB -0.064 19.000 19.000 0.107 0.000 1.026 225 A HN 0.714 nan 8.150 nan 0.000 0.499 226 D N 0.563 121.080 120.400 0.195 0.000 2.583 226 D HA 0.092 4.730 4.640 -0.004 0.000 0.232 226 D C -1.341 174.917 176.300 -0.070 0.000 1.128 226 D CA -0.288 53.627 54.000 -0.141 0.000 0.859 226 D CB 0.674 41.111 40.800 -0.604 0.000 1.169 226 D HN 0.249 nan 8.370 nan 0.000 0.481 227 P HA 0.075 nan 4.420 nan 0.000 0.257 227 P C -0.114 177.075 177.300 -0.185 0.000 1.325 227 P CA -0.293 62.650 63.100 -0.262 0.000 0.850 227 P CB 0.097 31.505 31.700 -0.488 0.000 1.324 228 W N 1.110 122.395 121.300 -0.025 0.000 2.030 228 W HA 0.153 4.811 4.660 -0.004 0.000 0.360 228 W C -1.502 175.146 176.519 0.215 0.000 1.370 228 W CA -1.521 55.868 57.345 0.075 0.000 1.433 228 W CB -0.132 29.348 29.460 0.034 0.000 1.204 228 W HN -0.095 nan 8.180 nan 0.000 0.649 229 P HA 0.067 nan 4.420 nan 0.000 0.241 229 P C -0.022 177.404 177.300 0.211 0.000 1.191 229 P CA 0.952 64.233 63.100 0.303 0.000 0.771 229 P CB 0.311 32.118 31.700 0.178 0.000 0.929 230 G N -0.406 108.503 108.800 0.182 0.000 2.719 230 G HA2 0.147 4.104 3.960 -0.004 0.000 0.686 230 G HA3 0.147 4.104 3.960 -0.004 0.000 0.686 230 G C -0.359 174.470 174.900 -0.120 0.000 1.201 230 G CA -0.658 44.322 45.100 -0.200 0.000 0.768 230 G HN 0.291 nan 8.290 nan 0.000 0.629 231 A N 0.956 123.671 122.820 -0.175 0.000 2.340 231 A HA 1.006 5.324 4.320 -0.004 0.000 0.268 231 A C 0.034 177.484 177.584 -0.224 0.000 1.100 231 A CA 0.657 52.572 52.037 -0.203 0.000 0.803 231 A CB 0.405 19.246 19.000 -0.264 0.000 1.043 231 A HN 2.145 nan 8.150 nan 0.000 0.488 232 F N -0.153 119.596 119.950 -0.336 0.000 2.645 232 F HA 0.849 5.374 4.527 -0.004 0.000 0.310 232 F C -0.235 175.298 175.800 -0.444 0.000 1.102 232 F CA -0.525 57.216 58.000 -0.432 0.000 0.952 232 F CB 1.156 39.950 39.000 -0.343 0.000 1.326 232 F HN 0.633 nan 8.300 nan 0.000 0.456 233 S N -0.006 115.341 115.700 -0.588 0.000 2.903 233 S HA 0.774 5.242 4.470 -0.004 0.000 0.314 233 S C -2.214 172.190 174.600 -0.327 0.000 1.177 233 S CA -0.558 57.451 58.200 -0.319 0.000 0.859 233 S CB 1.181 64.238 63.200 -0.239 0.000 1.265 233 S HN 0.673 nan 8.310 nan 0.000 0.584 234 Y N -0.302 120.097 120.300 0.164 0.000 2.524 234 Y HA 0.595 5.142 4.550 -0.004 0.000 0.347 234 Y C -0.822 175.367 175.900 0.482 0.000 1.005 234 Y CA -0.760 57.540 58.100 0.333 0.000 1.025 234 Y CB 2.229 40.846 38.460 0.261 0.000 1.275 234 Y HN 0.365 nan 8.280 nan 0.000 0.460 235 V N 3.565 123.795 119.914 0.527 0.000 2.284 235 V HA 0.567 4.685 4.120 -0.004 0.000 0.274 235 V C 0.567 176.827 176.094 0.277 0.000 1.023 235 V CA 0.030 62.529 62.300 0.331 0.000 0.808 235 V CB 0.222 32.154 31.823 0.182 0.000 1.035 235 V HN 1.134 nan 8.190 nan 0.000 0.445 236 G N 5.213 114.165 108.800 0.253 0.000 2.583 236 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.292 236 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.292 236 G C 0.768 175.814 174.900 0.245 0.000 1.203 236 G CA 0.949 46.164 45.100 0.191 0.000 0.987 236 G HN 0.633 nan 8.290 nan 0.000 0.554 237 N N 0.804 119.620 118.700 0.192 0.000 2.521 237 N HA 0.117 4.854 4.740 -0.004 0.000 0.188 237 N C 0.829 176.524 175.510 0.309 0.000 1.146 237 N CA 0.498 53.673 53.050 0.208 0.000 0.893 237 N CB 0.132 38.691 38.487 0.120 0.000 0.975 237 N HN 0.425 nan 8.380 nan 0.000 0.451 238 Q N 2.092 122.070 119.800 0.297 0.000 2.360 238 Q HA 0.156 4.494 4.340 -0.004 0.000 0.254 238 Q C -0.750 175.304 176.000 0.090 0.000 0.975 238 Q CA -0.268 55.654 55.803 0.198 0.000 0.912 238 Q CB 0.568 29.393 28.738 0.145 0.000 1.212 238 Q HN -0.006 nan 8.270 nan 0.000 0.452 239 K N 3.769 124.045 120.400 -0.207 0.000 2.382 239 K HA 0.310 4.628 4.320 -0.004 0.000 0.275 239 K C -0.936 175.555 176.600 -0.181 0.000 1.009 239 K CA -0.200 55.640 56.287 -0.746 0.000 0.970 239 K CB 0.323 32.416 32.500 -0.678 0.000 0.934 239 K HN 0.603 nan 8.250 nan 0.000 0.479 240 F N -0.641 119.138 119.950 -0.284 0.000 2.613 240 F HA 0.438 4.963 4.527 -0.003 0.000 0.310 240 F C -1.091 174.637 175.800 -0.119 0.000 1.085 240 F CA -0.936 56.980 58.000 -0.140 0.000 0.945 240 F CB 1.587 40.551 39.000 -0.061 0.000 1.298 240 F HN 0.218 nan 8.300 nan 0.000 0.455 241 T N 2.444 116.949 114.554 -0.081 0.000 2.824 241 T HA 0.561 4.908 4.350 -0.004 0.000 0.280 241 T C -0.749 173.799 174.700 -0.253 0.000 0.995 241 T CA -0.617 61.270 62.100 -0.354 0.000 1.009 241 T CB 1.714 70.140 68.868 -0.736 0.000 0.955 241 T HN 0.557 nan 8.240 nan 0.000 0.452 242 V N 3.717 123.486 119.914 -0.242 0.000 2.333 242 V HA 0.192 4.310 4.120 -0.004 0.000 0.274 242 V C 0.016 176.047 176.094 -0.106 0.000 1.028 242 V CA -0.522 61.749 62.300 -0.049 0.000 0.851 242 V CB 0.718 32.582 31.823 0.069 0.000 1.000 242 V HN 1.020 nan 8.190 nan 0.000 0.456 243 W N 2.782 124.134 121.300 0.087 0.000 2.640 243 W HA 0.119 4.777 4.660 -0.004 0.000 0.268 243 W C 1.034 177.572 176.519 0.032 0.000 1.263 243 W CA 0.344 57.718 57.345 0.049 0.000 1.344 243 W CB 0.502 29.988 29.460 0.044 0.000 1.093 243 W HN 0.672 nan 8.180 nan 0.000 0.603 244 S N -0.413 115.448 115.700 0.269 0.000 2.550 244 S HA 0.714 5.182 4.470 -0.004 0.000 0.270 244 S C -0.562 174.144 174.600 0.176 0.000 1.145 244 S CA -0.660 57.648 58.200 0.180 0.000 0.852 244 S CB 1.779 65.071 63.200 0.153 0.000 1.119 244 S HN 0.005 nan 8.310 nan 0.000 0.465 245 S N 0.983 116.803 115.700 0.200 0.000 2.638 245 S HA 0.851 5.319 4.470 -0.004 0.000 0.274 245 S C -1.087 173.682 174.600 0.281 0.000 1.157 245 S CA -1.055 57.296 58.200 0.252 0.000 0.826 245 S CB 1.973 65.360 63.200 0.311 0.000 1.139 245 S HN 1.117 nan 8.310 nan 0.000 0.474 246 R N 0.638 121.240 120.500 0.170 0.000 2.584 246 R HA 0.624 4.961 4.340 -0.004 0.000 0.276 246 R C -1.932 174.363 176.300 -0.009 0.000 1.046 246 R CA -0.655 55.447 56.100 0.004 0.000 0.906 246 R CB 1.926 32.266 30.300 0.068 0.000 1.215 246 R HN 0.641 nan 8.270 nan 0.000 0.449 247 V N 4.300 124.070 119.914 -0.240 0.000 2.530 247 V HA 0.217 4.335 4.120 -0.004 0.000 0.282 247 V C 0.004 176.090 176.094 -0.013 0.000 1.048 247 V CA -0.058 62.177 62.300 -0.108 0.000 0.997 247 V CB 1.111 32.797 31.823 -0.228 0.000 0.987 247 V HN 0.703 nan 8.190 nan 0.000 0.477 248 H N 7.033 126.050 119.070 -0.088 0.000 2.691 248 H HA 0.233 4.787 4.556 -0.004 0.000 0.281 248 H C -1.691 173.581 175.328 -0.094 0.000 1.121 248 H CA -1.696 54.304 56.048 -0.080 0.000 1.254 248 H CB 1.738 31.489 29.762 -0.018 0.000 1.390 248 H HN 0.514 nan 8.280 nan 0.000 0.491 249 P HA -0.092 nan 4.420 nan 0.000 0.233 249 P C 0.058 177.323 177.300 -0.058 0.000 1.167 249 P CA 0.612 63.649 63.100 -0.105 0.000 0.770 249 P CB 0.093 31.691 31.700 -0.170 0.000 0.837 250 H N 0.501 119.597 119.070 0.043 0.000 2.928 250 H HA 0.268 4.822 4.556 -0.004 0.000 0.338 250 H C 0.811 176.159 175.328 0.033 0.000 1.047 250 H CA -0.558 55.510 56.048 0.033 0.000 1.435 250 H CB 0.372 30.157 29.762 0.037 0.000 1.428 250 H HN 0.090 nan 8.280 nan 0.000 0.590 251 A N 3.351 126.266 122.820 0.160 0.000 2.546 251 A HA 0.147 4.465 4.320 -0.004 0.000 0.243 251 A C 0.498 178.126 177.584 0.074 0.000 1.063 251 A CA 0.176 52.268 52.037 0.091 0.000 0.757 251 A CB 0.186 19.227 19.000 0.067 0.000 0.991 251 A HN 0.582 nan 8.150 nan 0.000 0.503 252 S N 1.103 116.835 115.700 0.054 0.000 2.537 252 S HA 0.437 4.905 4.470 -0.004 0.000 0.301 252 S C 0.617 175.231 174.600 0.024 0.000 1.092 252 S CA -0.734 57.485 58.200 0.032 0.000 1.048 252 S CB 1.065 64.277 63.200 0.021 0.000 1.053 252 S HN 0.626 nan 8.310 nan 0.000 0.501 253 K N 1.827 122.235 120.400 0.014 0.000 2.404 253 K HA 0.294 4.612 4.320 -0.004 0.000 0.194 253 K C 0.601 177.206 176.600 0.008 0.000 1.023 253 K CA -0.024 56.270 56.287 0.012 0.000 1.094 253 K CB 0.267 32.772 32.500 0.007 0.000 0.841 253 K HN 0.627 nan 8.250 nan 0.000 0.523 254 A N 1.301 124.123 122.820 0.003 0.000 2.351 254 A HA 0.160 4.478 4.320 -0.004 0.000 0.257 254 A C -0.329 177.258 177.584 0.006 0.000 1.087 254 A CA -0.418 51.616 52.037 -0.004 0.000 0.798 254 A CB 0.311 19.298 19.000 -0.021 0.000 1.033 254 A HN 0.170 nan 8.150 nan 0.000 0.488 255 Q N 1.331 121.134 119.800 0.006 0.000 2.337 255 Q HA 0.307 4.645 4.340 -0.004 0.000 0.270 255 Q C -2.367 173.649 176.000 0.026 0.000 1.002 255 Q CA -0.889 54.928 55.803 0.022 0.000 0.888 255 Q CB -0.225 28.526 28.738 0.020 0.000 1.222 255 Q HN 0.437 nan 8.270 nan 0.000 0.400 256 P HA -0.029 nan 4.420 nan 0.000 0.264 256 P C 0.486 177.837 177.300 0.084 0.000 1.183 256 P CA 1.278 64.439 63.100 0.102 0.000 0.763 256 P CB 0.519 32.321 31.700 0.170 0.000 0.807 257 G N 1.554 110.347 108.800 -0.013 0.000 2.175 257 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.244 257 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.244 257 G C 0.517 175.249 174.900 -0.280 0.000 0.982 257 G CA 0.134 45.081 45.100 -0.256 0.000 0.641 257 G HN 0.722 nan 8.290 nan 0.000 0.527 258 S N -0.245 115.353 115.700 -0.170 0.000 2.548 258 S HA 0.499 4.967 4.470 -0.004 0.000 0.277 258 S C 0.780 175.263 174.600 -0.194 0.000 1.315 258 S CA -0.134 57.981 58.200 -0.142 0.000 1.050 258 S CB 1.118 64.270 63.200 -0.080 0.000 0.918 258 S HN 0.813 nan 8.310 nan 0.000 0.497 259 V N 7.961 127.772 119.914 -0.171 0.000 2.387 259 V HA 0.138 4.256 4.120 -0.004 0.000 0.260 259 V C 1.238 177.256 176.094 -0.127 0.000 1.054 259 V CA 0.169 62.365 62.300 -0.174 0.000 0.967 259 V CB 0.187 31.918 31.823 -0.153 0.000 1.036 259 V HN 0.884 nan 8.190 nan 0.000 0.481 260 I N 3.291 123.782 120.570 -0.132 0.000 2.353 260 I HA -0.039 4.129 4.170 -0.004 0.000 0.248 260 I C 1.036 177.101 176.117 -0.087 0.000 1.119 260 I CA 1.046 62.287 61.300 -0.099 0.000 1.417 260 I CB 0.141 38.080 38.000 -0.102 0.000 1.078 260 I HN 0.786 nan 8.210 nan 0.000 0.421 261 S N -1.133 114.506 115.700 -0.102 0.000 2.565 261 S HA 0.377 4.845 4.470 -0.004 0.000 0.269 261 S C -0.066 174.480 174.600 -0.090 0.000 1.153 261 S CA -0.421 57.730 58.200 -0.082 0.000 0.835 261 S CB 1.927 65.085 63.200 -0.069 0.000 1.122 261 S HN -0.031 nan 8.310 nan 0.000 0.462 262 V N -2.678 117.194 119.914 -0.071 0.000 3.661 262 V HA 0.780 4.898 4.120 -0.004 0.000 0.271 262 V C 0.575 176.636 176.094 -0.054 0.000 1.315 262 V CA 0.499 62.756 62.300 -0.072 0.000 1.072 262 V CB -0.069 31.713 31.823 -0.068 0.000 0.830 262 V HN 1.436 nan 8.190 nan 0.000 0.443 263 A N 2.547 125.343 122.820 -0.041 0.000 2.815 263 A HA 0.794 5.112 4.320 -0.004 0.000 0.318 263 A C -2.215 175.360 177.584 -0.015 0.000 1.186 263 A CA -0.923 51.099 52.037 -0.025 0.000 0.754 263 A CB 0.104 19.093 19.000 -0.018 0.000 1.151 263 A HN 0.429 nan 8.150 nan 0.000 0.452 264 P HA 0.399 nan 4.420 nan 0.000 0.276 264 P C -0.527 176.741 177.300 -0.053 0.000 1.252 264 P CA -0.580 62.510 63.100 -0.017 0.000 0.802 264 P CB 0.845 32.552 31.700 0.010 0.000 1.035 265 L N 2.039 123.230 121.223 -0.054 0.000 2.385 265 L HA 0.286 4.623 4.340 -0.004 0.000 0.281 265 L C -0.700 176.102 176.870 -0.113 0.000 1.106 265 L CA -0.153 54.634 54.840 -0.087 0.000 0.856 265 L CB -0.867 41.143 42.059 -0.082 0.000 1.186 265 L HN 0.252 nan 8.230 nan 0.000 0.453 266 L N 6.770 127.898 121.223 -0.159 0.000 2.381 266 L HA 0.622 4.960 4.340 -0.004 0.000 0.274 266 L C -1.195 175.541 176.870 -0.223 0.000 0.988 266 L CA -0.287 54.424 54.840 -0.215 0.000 0.824 266 L CB 1.626 43.520 42.059 -0.275 0.000 1.263 266 L HN 0.395 nan 8.230 nan 0.000 0.410 267 I N 4.696 125.116 120.570 -0.251 0.000 2.378 267 I HA 0.515 4.683 4.170 -0.004 0.000 0.291 267 I C 0.557 176.536 176.117 -0.230 0.000 0.992 267 I CA -0.775 60.303 61.300 -0.371 0.000 1.154 267 I CB 1.310 38.833 38.000 -0.796 0.000 1.315 267 I HN 0.759 nan 8.210 nan 0.000 0.448 268 A N 5.689 128.401 122.820 -0.180 0.000 2.511 268 A HA 0.375 4.692 4.320 -0.004 0.000 0.242 268 A C 0.207 177.798 177.584 0.013 0.000 1.069 268 A CA 0.081 52.079 52.037 -0.065 0.000 0.763 268 A CB 0.052 19.023 19.000 -0.048 0.000 1.001 268 A HN 0.850 nan 8.150 nan 0.000 0.498 269 C N 0.906 120.257 119.300 0.086 0.000 2.857 269 C HA 0.676 5.134 4.460 -0.004 0.000 0.397 269 C C 2.179 177.237 174.990 0.113 0.000 1.558 269 C CA 0.265 59.379 59.018 0.160 0.000 1.694 269 C CB 1.201 29.042 27.740 0.168 0.000 2.120 269 C HN 1.036 nan 8.230 nan 0.000 0.475 270 G N -0.482 108.382 108.800 0.106 0.000 2.443 270 G HA2 0.033 3.991 3.960 -0.004 0.000 0.219 270 G HA3 0.033 3.991 3.960 -0.004 0.000 0.219 270 G C -0.068 174.874 174.900 0.071 0.000 1.131 270 G CA 1.208 46.366 45.100 0.096 0.000 0.775 270 G HN 0.722 nan 8.290 nan 0.000 0.547 271 D N -1.486 118.950 120.400 0.061 0.000 2.970 271 D HA 0.472 5.110 4.640 -0.004 0.000 0.230 271 D C 0.585 176.915 176.300 0.051 0.000 1.276 271 D CA 0.740 54.770 54.000 0.051 0.000 0.910 271 D CB 1.196 42.020 40.800 0.040 0.000 1.590 271 D HN 0.492 nan 8.370 nan 0.000 0.551 272 G N 1.981 110.813 108.800 0.054 0.000 2.645 272 G HA2 0.378 4.336 3.960 -0.004 0.000 0.246 272 G HA3 0.378 4.336 3.960 -0.004 0.000 0.246 272 G C -0.529 174.408 174.900 0.062 0.000 1.322 272 G CA 0.057 45.193 45.100 0.060 0.000 0.898 272 G HN 1.188 nan 8.290 nan 0.000 0.573 273 A N -1.681 121.178 122.820 0.066 0.000 2.556 273 A HA 0.848 5.166 4.320 -0.004 0.000 0.294 273 A C -1.076 176.535 177.584 0.045 0.000 1.091 273 A CA 0.015 52.068 52.037 0.027 0.000 0.704 273 A CB 2.080 21.051 19.000 -0.048 0.000 1.300 273 A HN 2.120 nan 8.150 nan 0.000 0.406 274 L N 0.763 122.011 121.223 0.041 0.000 2.325 274 L HA 0.516 4.853 4.340 -0.004 0.000 0.281 274 L C 0.038 176.917 176.870 0.015 0.000 1.004 274 L CA -0.105 54.795 54.840 0.101 0.000 0.823 274 L CB 1.499 43.714 42.059 0.260 0.000 1.236 274 L HN 0.812 nan 8.230 nan 0.000 0.415 275 E N 5.075 125.290 120.200 0.024 0.000 2.259 275 E HA 0.263 4.611 4.350 -0.004 0.000 0.281 275 E C -0.851 175.804 176.600 0.092 0.000 1.037 275 E CA -0.399 56.001 56.400 -0.001 0.000 0.854 275 E CB 0.756 30.512 29.700 0.094 0.000 1.051 275 E HN 0.623 nan 8.360 nan 0.000 0.409 276 I N 6.154 126.767 120.570 0.072 0.000 2.281 276 I HA 0.019 4.187 4.170 -0.004 0.000 0.293 276 I C 0.944 177.119 176.117 0.096 0.000 1.085 276 I CA -0.398 60.971 61.300 0.116 0.000 1.257 276 I CB 1.056 39.126 38.000 0.118 0.000 1.430 276 I HN 0.548 nan 8.210 nan 0.000 0.489 277 V N 3.900 123.886 119.914 0.121 0.000 2.407 277 V HA -0.055 4.063 4.120 -0.004 0.000 0.245 277 V C 1.038 177.198 176.094 0.109 0.000 1.041 277 V CA 1.523 63.886 62.300 0.105 0.000 1.040 277 V CB -0.425 31.465 31.823 0.111 0.000 0.671 277 V HN 0.875 nan 8.190 nan 0.000 0.455 278 T N -2.506 112.139 114.554 0.151 0.000 2.900 278 T HA 0.781 5.129 4.350 -0.004 0.000 0.303 278 T C -0.431 174.424 174.700 0.259 0.000 1.142 278 T CA -0.028 62.183 62.100 0.185 0.000 1.007 278 T CB 2.438 71.420 68.868 0.190 0.000 1.156 278 T HN 0.581 nan 8.240 nan 0.000 0.490 279 G N 0.541 109.512 108.800 0.285 0.000 2.489 279 G HA2 0.644 4.602 3.960 -0.004 0.000 0.305 279 G HA3 0.644 4.602 3.960 -0.004 0.000 0.305 279 G C -2.141 172.929 174.900 0.283 0.000 1.311 279 G CA -0.672 44.584 45.100 0.260 0.000 0.813 279 G HN 1.136 nan 8.290 nan 0.000 0.480 280 Q N -1.385 118.518 119.800 0.171 0.000 2.418 280 Q HA 0.720 5.058 4.340 -0.004 0.000 0.282 280 Q C -1.166 174.912 176.000 0.130 0.000 1.044 280 Q CA -1.026 54.888 55.803 0.184 0.000 0.813 280 Q CB 2.203 31.118 28.738 0.295 0.000 1.428 280 Q HN 1.405 nan 8.270 nan 0.000 0.402 281 A N 1.535 124.417 122.820 0.104 0.000 2.252 281 A HA 0.726 5.044 4.320 -0.004 0.000 0.309 281 A C 0.925 178.545 177.584 0.061 0.000 1.285 281 A CA 0.510 52.599 52.037 0.088 0.000 0.900 281 A CB -0.018 19.014 19.000 0.053 0.000 1.157 281 A HN 1.513 nan 8.150 nan 0.000 0.536 282 G N 2.338 111.156 108.800 0.030 0.000 2.611 282 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.301 282 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.301 282 G C 0.260 175.173 174.900 0.021 0.000 1.233 282 G CA 0.605 45.706 45.100 0.002 0.000 0.993 282 G HN 0.673 nan 8.290 nan 0.000 0.553 283 D N 2.311 122.730 120.400 0.032 0.000 2.336 283 D HA 0.357 4.995 4.640 -0.004 0.000 0.228 283 D C 1.405 177.742 176.300 0.062 0.000 1.120 283 D CA 0.916 54.946 54.000 0.049 0.000 0.839 283 D CB -0.245 40.575 40.800 0.034 0.000 0.932 283 D HN 0.669 nan 8.370 nan 0.000 0.509 284 G N 0.912 109.752 108.800 0.067 0.000 2.588 284 G HA2 0.402 4.360 3.960 -0.004 0.000 0.278 284 G HA3 0.402 4.360 3.960 -0.004 0.000 0.278 284 G C 0.592 175.547 174.900 0.093 0.000 1.307 284 G CA -0.647 44.493 45.100 0.067 0.000 1.016 284 G HN 0.232 nan 8.290 nan 0.000 0.503 285 I N -2.409 118.207 120.570 0.077 0.000 2.823 285 I HA 0.395 4.563 4.170 -0.004 0.000 0.290 285 I C 0.217 176.406 176.117 0.120 0.000 1.091 285 I CA -0.587 60.761 61.300 0.080 0.000 1.365 285 I CB 0.735 38.762 38.000 0.045 0.000 1.427 285 I HN 0.240 nan 8.210 nan 0.000 0.583 286 T N 6.349 120.977 114.554 0.124 0.000 2.930 286 T HA 0.432 4.780 4.350 -0.004 0.000 0.306 286 T C -0.078 174.686 174.700 0.106 0.000 1.045 286 T CA 0.131 62.331 62.100 0.167 0.000 1.134 286 T CB 0.410 69.319 68.868 0.068 0.000 0.961 286 T HN 0.503 nan 8.240 nan 0.000 0.545 287 M N 1.664 121.341 119.600 0.127 0.000 2.622 287 M HA 0.299 4.777 4.480 -0.004 0.000 0.276 287 M C -0.371 175.979 176.300 0.084 0.000 1.265 287 M CA -1.090 54.258 55.300 0.080 0.000 0.850 287 M CB 2.478 35.115 32.600 0.061 0.000 1.720 287 M HN 0.642 nan 8.290 nan 0.000 0.465 288 Q N 0.447 120.279 119.800 0.055 0.000 2.454 288 Q HA 0.299 4.637 4.340 -0.004 0.000 0.247 288 Q C 0.793 176.817 176.000 0.040 0.000 1.028 288 Q CA 0.273 56.106 55.803 0.051 0.000 0.910 288 Q CB 0.653 29.411 28.738 0.033 0.000 1.276 288 Q HN 0.897 nan 8.270 nan 0.000 0.489 289 G N 1.507 110.331 108.800 0.039 0.000 2.440 289 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.218 289 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.218 289 G C 1.510 176.398 174.900 -0.020 0.000 1.154 289 G CA 1.017 46.125 45.100 0.014 0.000 0.767 289 G HN 0.829 nan 8.290 nan 0.000 0.552 290 S N -0.168 115.525 115.700 -0.013 0.000 2.382 290 S HA -0.158 4.310 4.470 -0.004 0.000 0.228 290 S C 2.205 176.787 174.600 -0.029 0.000 1.027 290 S CA 1.618 59.802 58.200 -0.026 0.000 0.991 290 S CB -0.364 62.827 63.200 -0.016 0.000 0.823 290 S HN 0.537 nan 8.310 nan 0.000 0.469 291 Q N 0.229 120.020 119.800 -0.015 0.000 2.123 291 Q HA -0.015 4.323 4.340 -0.004 0.000 0.199 291 Q C 2.174 178.159 176.000 -0.025 0.000 0.966 291 Q CA 1.099 56.895 55.803 -0.013 0.000 0.845 291 Q CB -0.234 28.505 28.738 0.002 0.000 0.907 291 Q HN 0.535 nan 8.270 nan 0.000 0.439 292 L N 0.794 122.000 121.223 -0.028 0.000 2.042 292 L HA -0.145 4.192 4.340 -0.004 0.000 0.210 292 L C 2.215 179.014 176.870 -0.118 0.000 1.076 292 L CA 2.239 57.044 54.840 -0.059 0.000 0.749 292 L CB -0.873 41.154 42.059 -0.053 0.000 0.893 292 L HN 0.251 nan 8.230 nan 0.000 0.432 293 A N -1.198 121.550 122.820 -0.121 0.000 1.883 293 A HA -0.253 4.065 4.320 -0.004 0.000 0.217 293 A C 2.156 179.679 177.584 -0.102 0.000 1.186 293 A CA 1.819 53.772 52.037 -0.141 0.000 0.624 293 A CB -0.596 18.334 19.000 -0.116 0.000 0.822 293 A HN 0.598 nan 8.150 nan 0.000 0.444 294 Q N -0.560 119.200 119.800 -0.067 0.000 2.079 294 Q HA -0.111 4.227 4.340 -0.004 0.000 0.200 294 Q C 2.209 178.184 176.000 -0.042 0.000 0.974 294 Q CA 1.998 57.772 55.803 -0.047 0.000 0.840 294 Q CB -1.262 27.456 28.738 -0.032 0.000 0.898 294 Q HN 0.675 nan 8.270 nan 0.000 0.430 295 T N 1.624 116.153 114.554 -0.041 0.000 2.788 295 T HA -0.063 4.285 4.350 -0.004 0.000 0.268 295 T C 1.846 176.526 174.700 -0.035 0.000 1.044 295 T CA 0.837 62.920 62.100 -0.028 0.000 1.139 295 T CB -0.097 68.760 68.868 -0.019 0.000 0.867 295 T HN 0.176 nan 8.240 nan 0.000 0.454 296 L N 0.044 121.225 121.223 -0.070 0.000 2.558 296 L HA 0.266 4.604 4.340 -0.004 0.000 0.225 296 L C 1.848 178.686 176.870 -0.052 0.000 1.128 296 L CA 0.330 55.126 54.840 -0.074 0.000 0.868 296 L CB -0.297 41.656 42.059 -0.177 0.000 1.006 296 L HN 0.474 nan 8.230 nan 0.000 0.454 297 G N 0.775 109.544 108.800 -0.051 0.000 2.147 297 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.244 297 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.244 297 G C 0.121 174.992 174.900 -0.047 0.000 1.005 297 G CA -0.201 44.877 45.100 -0.036 0.000 0.713 297 G HN 0.208 nan 8.290 nan 0.000 0.515 298 L N -0.020 121.157 121.223 -0.077 0.000 2.395 298 L HA 0.691 5.028 4.340 -0.004 0.000 0.269 298 L C 1.054 177.881 176.870 -0.072 0.000 1.133 298 L CA -0.719 54.069 54.840 -0.086 0.000 0.812 298 L CB 1.365 43.342 42.059 -0.138 0.000 1.125 298 L HN 0.311 nan 8.230 nan 0.000 0.452 299 V N -0.470 119.406 119.914 -0.064 0.000 3.141 299 V HA 0.417 4.535 4.120 -0.004 0.000 0.312 299 V C -0.476 175.581 176.094 -0.062 0.000 1.157 299 V CA -1.167 61.100 62.300 -0.055 0.000 1.041 299 V CB 1.671 33.471 31.823 -0.039 0.000 1.071 299 V HN 0.738 nan 8.190 nan 0.000 0.441 300 Q N 0.756 120.523 119.800 -0.056 0.000 2.286 300 Q HA 0.386 4.724 4.340 -0.004 0.000 0.290 300 Q C 1.260 177.230 176.000 -0.050 0.000 1.049 300 Q CA 1.319 57.087 55.803 -0.058 0.000 0.923 300 Q CB 0.663 29.372 28.738 -0.047 0.000 1.183 300 Q HN 1.670 nan 8.270 nan 0.000 0.383 301 G N 2.154 110.920 108.800 -0.057 0.000 2.195 301 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.246 301 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.246 301 G C 0.221 175.094 174.900 -0.044 0.000 0.984 301 G CA 0.112 45.184 45.100 -0.046 0.000 0.633 301 G HN 0.555 nan 8.290 nan 0.000 0.525 302 S N 1.124 116.792 115.700 -0.054 0.000 2.573 302 S HA 0.501 4.969 4.470 -0.004 0.000 0.277 302 S C 0.541 175.108 174.600 -0.054 0.000 1.346 302 S CA 0.005 58.177 58.200 -0.046 0.000 1.034 302 S CB 0.712 63.880 63.200 -0.055 0.000 0.879 302 S HN 0.432 nan 8.310 nan 0.000 0.528 303 R N 2.164 122.649 120.500 -0.024 0.000 2.360 303 R HA 0.460 4.798 4.340 -0.004 0.000 0.318 303 R C -0.485 175.828 176.300 0.022 0.000 0.950 303 R CA -0.343 55.749 56.100 -0.014 0.000 0.837 303 R CB 0.543 30.852 30.300 0.014 0.000 1.165 303 R HN 0.531 nan 8.270 nan 0.000 0.458 304 L N 0.000 121.222 121.223 -0.002 0.000 2.949 304 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 304 L CA 0.000 54.911 54.840 0.119 0.000 0.813 304 L CB 0.000 42.083 42.059 0.040 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502