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 1uar_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYAHPEVLVS TDWVQEHLED PKVRVLEVDE DILLYDTGHI PGAQKIDWQR DATA SEQUENCE DFWDPVVRDF ISEEEFAKLX ERLGISNDTT VVLYGDKNNW WAAYAFWFFK DATA SEQUENCE YNGHKDVRLX NGGRQKWVEE GRPLTTEVPS YPPGRYEVPY RDESIRAYRD DATA SEQUENCE DVLEHIIKVK EGKGALVDVR SPQEYRGELX XXXXXXXEGA LRAGHIPGAK DATA SEQUENCE NIPWAKAVNP DGTFKSAEEL RALYEPLGIT KDKDIVVYXR IAERSSHSWF DATA SEQUENCE VLKYLLGYPH VKNYDGSWTE WGNLVGVPIA KGEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 2 G C 0.000 174.813 174.900 -0.144 0.000 0.946 2 G CA 0.000 44.976 45.100 -0.207 0.000 0.502 3 Y N 0.466 120.738 120.300 -0.046 0.000 2.426 3 Y HA 0.416 4.987 4.550 0.035 0.000 0.344 3 Y C 1.879 177.707 175.900 -0.120 0.000 1.256 3 Y CA 0.465 58.518 58.100 -0.079 0.000 1.451 3 Y CB 0.823 39.236 38.460 -0.078 0.000 1.342 3 Y HN 0.664 nan 8.280 nan 0.000 0.600 4 A N 0.868 123.695 122.820 0.012 0.000 1.929 4 A HA -0.078 4.263 4.320 0.035 0.000 0.216 4 A C 0.649 177.978 177.584 -0.425 0.000 1.176 4 A CA 1.166 53.073 52.037 -0.217 0.000 0.628 4 A CB -0.293 18.560 19.000 -0.245 0.000 0.816 4 A HN 0.766 nan 8.150 nan 0.000 0.444 5 H N -0.909 118.156 119.070 -0.009 0.000 2.336 5 H HA 0.195 4.772 4.556 0.035 0.000 0.230 5 H C -2.055 173.292 175.328 0.031 0.000 1.426 5 H CA -1.318 54.741 56.048 0.019 0.000 1.359 5 H CB 0.653 30.453 29.762 0.063 0.000 1.555 5 H HN 0.390 nan 8.280 nan 0.000 0.512 6 P HA -0.148 nan 4.420 nan 0.000 0.225 6 P C 1.351 178.712 177.300 0.102 0.000 1.148 6 P CA 0.893 64.096 63.100 0.171 0.000 0.779 6 P CB 0.448 32.255 31.700 0.179 0.000 0.780 7 E N 1.282 121.544 120.200 0.104 0.000 2.338 7 E HA -0.079 4.292 4.350 0.035 0.000 0.197 7 E C 1.567 178.182 176.600 0.025 0.000 1.007 7 E CA 1.183 57.618 56.400 0.058 0.000 0.849 7 E CB -1.142 28.610 29.700 0.088 0.000 0.774 7 E HN 0.287 nan 8.360 nan 0.000 0.506 8 V N -1.200 118.763 119.914 0.082 0.000 3.647 8 V HA 0.300 4.441 4.120 0.035 0.000 0.279 8 V C 0.498 176.636 176.094 0.073 0.000 1.314 8 V CA -0.378 61.982 62.300 0.099 0.000 1.125 8 V CB -0.383 31.548 31.823 0.179 0.000 0.907 8 V HN 0.073 nan 8.190 nan 0.000 0.434 9 L N 2.721 123.953 121.223 0.016 0.000 2.319 9 L HA 0.750 5.111 4.340 0.035 0.000 0.281 9 L C -0.381 176.447 176.870 -0.070 0.000 1.005 9 L CA -0.598 54.256 54.840 0.023 0.000 0.828 9 L CB 1.742 43.836 42.059 0.059 0.000 1.227 9 L HN 0.219 nan 8.230 nan 0.000 0.415 10 V N 1.838 121.677 119.914 -0.125 0.000 2.769 10 V HA 0.871 5.012 4.120 0.035 0.000 0.312 10 V C 0.187 176.318 176.094 0.061 0.000 1.058 10 V CA -0.299 61.866 62.300 -0.224 0.000 0.952 10 V CB 1.465 32.902 31.823 -0.644 0.000 1.019 10 V HN 0.870 nan 8.190 nan 0.000 0.445 11 S N 1.422 117.227 115.700 0.174 0.000 2.669 11 S HA 0.284 4.775 4.470 0.035 0.000 0.270 11 S C 1.310 176.108 174.600 0.331 0.000 1.225 11 S CA 0.208 58.555 58.200 0.245 0.000 0.991 11 S CB 1.055 64.398 63.200 0.237 0.000 0.987 11 S HN 1.353 nan 8.310 nan 0.000 0.552 12 T N -1.802 112.928 114.554 0.294 0.000 2.833 12 T HA -0.159 4.212 4.350 0.035 0.000 0.269 12 T C 1.248 176.148 174.700 0.334 0.000 1.054 12 T CA 1.617 63.943 62.100 0.376 0.000 1.135 12 T CB -0.828 68.199 68.868 0.265 0.000 0.869 12 T HN 0.755 nan 8.240 nan 0.000 0.466 13 D N 0.074 120.618 120.400 0.240 0.000 2.097 13 D HA -0.130 4.531 4.640 0.035 0.000 0.195 13 D C 1.737 178.213 176.300 0.295 0.000 0.989 13 D CA 0.998 55.112 54.000 0.191 0.000 0.827 13 D CB -0.537 40.354 40.800 0.151 0.000 0.966 13 D HN 0.584 nan 8.370 nan 0.000 0.456 14 W N 0.362 121.781 121.300 0.199 0.000 2.335 14 W HA -0.231 4.450 4.660 0.034 0.000 0.311 14 W C 2.156 178.893 176.519 0.364 0.000 1.213 14 W CA 1.764 59.275 57.345 0.278 0.000 1.274 14 W CB -0.387 29.188 29.460 0.192 0.000 1.148 14 W HN -0.111 nan 8.180 nan 0.000 0.498 15 V N 0.476 120.826 119.914 0.726 0.000 2.295 15 V HA -0.374 3.767 4.120 0.035 0.000 0.246 15 V C 2.300 178.619 176.094 0.374 0.000 1.049 15 V CA 2.434 65.073 62.300 0.565 0.000 1.024 15 V CB -1.220 30.884 31.823 0.468 0.000 0.648 15 V HN 0.339 nan 8.190 nan 0.000 0.447 16 Q N -0.411 119.661 119.800 0.452 0.000 2.170 16 Q HA -0.206 4.155 4.340 0.035 0.000 0.203 16 Q C 1.867 177.937 176.000 0.116 0.000 0.976 16 Q CA 1.302 57.316 55.803 0.351 0.000 0.858 16 Q CB 0.059 28.907 28.738 0.182 0.000 0.907 16 Q HN 0.572 nan 8.270 nan 0.000 0.433 17 E N -0.741 119.465 120.200 0.010 0.000 2.489 17 E HA -0.040 4.331 4.350 0.035 0.000 0.193 17 E C 0.326 176.644 176.600 -0.471 0.000 1.057 17 E CA 0.475 56.754 56.400 -0.201 0.000 0.866 17 E CB 0.349 29.902 29.700 -0.243 0.000 0.916 17 E HN 0.470 nan 8.360 nan 0.000 0.500 18 H N -0.432 118.477 119.070 -0.268 0.000 2.662 18 H HA 0.236 4.809 4.556 0.029 0.000 0.268 18 H C 1.564 176.823 175.328 -0.114 0.000 1.152 18 H CA -0.076 55.776 56.048 -0.328 0.000 1.072 18 H CB 0.646 29.947 29.762 -0.769 0.000 1.660 18 H HN 0.051 nan 8.280 nan 0.000 0.584 19 L N 0.160 121.412 121.223 0.048 0.000 2.353 19 L HA -0.115 4.246 4.340 0.035 0.000 0.220 19 L C 1.080 178.005 176.870 0.092 0.000 1.133 19 L CA 1.518 56.415 54.840 0.096 0.000 0.798 19 L CB 0.023 42.153 42.059 0.119 0.000 0.922 19 L HN 0.197 nan 8.230 nan 0.000 0.445 20 E N -1.494 118.734 120.200 0.046 0.000 2.603 20 E HA 0.033 4.404 4.350 0.035 0.000 0.211 20 E C -0.112 176.510 176.600 0.037 0.000 0.995 20 E CA -0.272 56.160 56.400 0.054 0.000 0.990 20 E CB 0.495 30.215 29.700 0.032 0.000 1.036 20 E HN 0.174 nan 8.360 nan 0.000 0.475 21 D N 2.575 122.994 120.400 0.032 0.000 2.401 21 D HA -0.005 4.656 4.640 0.035 0.000 0.254 21 D C -1.197 175.130 176.300 0.045 0.000 1.192 21 D CA -1.720 52.306 54.000 0.044 0.000 0.885 21 D CB 1.300 42.162 40.800 0.103 0.000 1.147 21 D HN -0.008 nan 8.370 nan 0.000 0.478 22 P HA -0.111 nan 4.420 nan 0.000 0.222 22 P C 0.625 177.933 177.300 0.013 0.000 1.147 22 P CA 0.692 63.806 63.100 0.024 0.000 0.790 22 P CB 0.467 32.187 31.700 0.033 0.000 0.780 23 K N -0.325 120.100 120.400 0.042 0.000 2.374 23 K HA 0.210 4.551 4.320 0.035 0.000 0.196 23 K C 0.334 176.977 176.600 0.072 0.000 1.023 23 K CA -0.164 56.157 56.287 0.056 0.000 1.103 23 K CB 0.578 33.125 32.500 0.078 0.000 0.848 23 K HN 0.113 nan 8.250 nan 0.000 0.528 24 V N 2.419 122.368 119.914 0.059 0.000 2.459 24 V HA 0.359 4.500 4.120 0.035 0.000 0.295 24 V C -0.071 176.028 176.094 0.008 0.000 1.029 24 V CA -0.870 61.482 62.300 0.087 0.000 0.874 24 V CB 1.979 33.888 31.823 0.143 0.000 0.985 24 V HN 0.025 nan 8.190 nan 0.000 0.438 25 R N 3.501 124.012 120.500 0.018 0.000 2.473 25 R HA 0.503 4.864 4.340 0.035 0.000 0.303 25 R C -1.242 175.085 176.300 0.045 0.000 1.002 25 R CA -0.507 55.574 56.100 -0.031 0.000 0.884 25 R CB 1.870 32.127 30.300 -0.072 0.000 1.173 25 R HN 0.485 nan 8.270 nan 0.000 0.464 26 V N 5.349 125.327 119.914 0.106 0.000 2.465 26 V HA 0.457 4.598 4.120 0.035 0.000 0.279 26 V C 0.344 176.539 176.094 0.169 0.000 1.045 26 V CA -0.495 61.899 62.300 0.157 0.000 0.938 26 V CB 1.443 33.374 31.823 0.181 0.000 0.986 26 V HN 0.478 nan 8.190 nan 0.000 0.467 27 L N 4.090 125.396 121.223 0.137 0.000 2.385 27 L HA 0.583 4.944 4.340 0.035 0.000 0.273 27 L C -0.210 176.609 176.870 -0.085 0.000 0.990 27 L CA -0.453 54.414 54.840 0.045 0.000 0.821 27 L CB 2.233 44.290 42.059 -0.003 0.000 1.279 27 L HN 0.611 nan 8.230 nan 0.000 0.412 28 E N 2.516 122.573 120.200 -0.238 0.000 2.167 28 E HA 0.464 4.835 4.350 0.035 0.000 0.284 28 E C -1.447 174.984 176.600 -0.282 0.000 1.016 28 E CA -0.575 55.440 56.400 -0.641 0.000 0.817 28 E CB 1.552 31.000 29.700 -0.422 0.000 1.080 28 E HN 0.364 nan 8.360 nan 0.000 0.397 29 V N 5.762 125.560 119.914 -0.193 0.000 2.325 29 V HA 0.284 4.425 4.120 0.035 0.000 0.280 29 V C -0.687 175.479 176.094 0.120 0.000 1.016 29 V CA -0.883 61.452 62.300 0.059 0.000 0.818 29 V CB 1.254 33.201 31.823 0.208 0.000 1.019 29 V HN 0.675 nan 8.190 nan 0.000 0.434 30 D N 2.406 122.848 120.400 0.070 0.000 2.269 30 D HA 0.265 4.926 4.640 0.035 0.000 0.244 30 D C 0.853 176.976 176.300 -0.295 0.000 0.992 30 D CA -0.553 53.428 54.000 -0.032 0.000 0.894 30 D CB 2.835 43.616 40.800 -0.031 0.000 1.248 30 D HN 0.590 nan 8.370 nan 0.000 0.468 31 E N 0.233 120.034 120.200 -0.665 0.000 2.152 31 E HA -0.155 4.215 4.350 0.035 0.000 0.192 31 E C 0.036 176.354 176.600 -0.470 0.000 0.983 31 E CA 0.563 56.217 56.400 -1.244 0.000 0.818 31 E CB 0.318 29.216 29.700 -1.337 0.000 0.758 31 E HN 0.289 nan 8.360 nan 0.000 0.467 32 D N 1.142 121.391 120.400 -0.251 0.000 2.441 32 D HA -0.003 4.658 4.640 0.035 0.000 0.221 32 D C 1.181 177.456 176.300 -0.042 0.000 1.156 32 D CA -0.288 53.648 54.000 -0.107 0.000 0.896 32 D CB 0.446 41.210 40.800 -0.061 0.000 1.028 32 D HN 0.383 nan 8.370 nan 0.000 0.509 33 I N 0.624 121.183 120.570 -0.018 0.000 3.369 33 I HA -0.051 4.140 4.170 0.035 0.000 0.288 33 I C 0.699 176.825 176.117 0.014 0.000 1.321 33 I CA 0.485 61.787 61.300 0.003 0.000 1.358 33 I CB -0.036 37.953 38.000 -0.018 0.000 1.038 33 I HN 0.259 nan 8.210 nan 0.000 0.516 34 L N -0.544 120.694 121.223 0.024 0.000 2.701 34 L HA 0.146 4.506 4.340 0.035 0.000 0.238 34 L C 1.973 178.891 176.870 0.080 0.000 1.106 34 L CA -0.094 54.774 54.840 0.047 0.000 0.898 34 L CB 0.190 42.263 42.059 0.023 0.000 1.188 34 L HN 0.247 nan 8.230 nan 0.000 0.508 35 L N 0.009 121.279 121.223 0.077 0.000 2.042 35 L HA -0.265 4.095 4.340 0.035 0.000 0.210 35 L C 2.417 179.375 176.870 0.147 0.000 1.076 35 L CA 2.079 56.975 54.840 0.092 0.000 0.749 35 L CB -0.704 41.401 42.059 0.076 0.000 0.893 35 L HN 0.260 nan 8.230 nan 0.000 0.432 36 Y N 0.571 120.899 120.300 0.045 0.000 2.151 36 Y HA -0.321 4.248 4.550 0.032 0.000 0.284 36 Y C 2.099 178.104 175.900 0.174 0.000 1.166 36 Y CA 2.165 60.315 58.100 0.083 0.000 1.163 36 Y CB -0.395 38.047 38.460 -0.031 0.000 0.974 36 Y HN 0.359 nan 8.280 nan 0.000 0.511 37 D N -0.628 119.911 120.400 0.231 0.000 2.182 37 D HA -0.189 4.472 4.640 0.035 0.000 0.201 37 D C 2.290 178.620 176.300 0.050 0.000 0.986 37 D CA 2.110 56.196 54.000 0.144 0.000 0.847 37 D CB -0.697 40.186 40.800 0.138 0.000 0.942 37 D HN 0.592 nan 8.370 nan 0.000 0.467 38 T N -2.913 111.666 114.554 0.043 0.000 3.055 38 T HA 0.297 4.668 4.350 0.035 0.000 0.265 38 T C 0.972 175.656 174.700 -0.027 0.000 1.111 38 T CA 0.531 62.639 62.100 0.014 0.000 1.118 38 T CB 0.211 69.096 68.868 0.029 0.000 0.909 38 T HN 0.220 nan 8.240 nan 0.000 0.501 39 G N 0.892 109.658 108.800 -0.056 0.000 2.308 39 G HA2 0.455 4.436 3.960 0.035 0.000 0.288 39 G HA3 0.455 4.436 3.960 0.035 0.000 0.288 39 G C -1.221 173.610 174.900 -0.116 0.000 1.722 39 G CA -0.635 44.369 45.100 -0.160 0.000 0.924 39 G HN 0.816 nan 8.290 nan 0.000 0.732 40 H N 0.112 119.085 119.070 -0.161 0.000 2.933 40 H HA 0.574 5.150 4.556 0.033 0.000 0.310 40 H C -0.574 174.712 175.328 -0.070 0.000 1.351 40 H CA -1.055 54.932 56.048 -0.100 0.000 1.137 40 H CB 1.181 30.768 29.762 -0.291 0.000 1.853 40 H HN 0.525 nan 8.280 nan 0.000 0.539 41 I N 1.966 122.542 120.570 0.010 0.000 2.648 41 I HA 0.049 4.240 4.170 0.035 0.000 0.284 41 I C -2.124 174.028 176.117 0.058 0.000 1.153 41 I CA -1.451 59.697 61.300 -0.254 0.000 1.426 41 I CB 0.426 37.944 38.000 -0.803 0.000 1.381 41 I HN 0.216 nan 8.210 nan 0.000 0.571 42 P HA 0.007 nan 4.420 nan 0.000 0.264 42 P C 0.722 178.127 177.300 0.174 0.000 1.193 42 P CA 0.737 63.910 63.100 0.122 0.000 0.763 42 P CB 0.562 32.331 31.700 0.115 0.000 0.810 43 G N 1.956 110.887 108.800 0.217 0.000 2.205 43 G HA2 -0.224 3.757 3.960 0.035 0.000 0.261 43 G HA3 -0.224 3.757 3.960 0.035 0.000 0.261 43 G C 0.466 175.574 174.900 0.347 0.000 0.980 43 G CA 0.046 45.311 45.100 0.275 0.000 0.632 43 G HN 0.850 nan 8.290 nan 0.000 0.533 44 A N -0.266 122.753 122.820 0.331 0.000 2.371 44 A HA 0.718 5.059 4.320 0.035 0.000 0.257 44 A C 0.376 178.143 177.584 0.305 0.000 1.089 44 A CA 0.427 52.669 52.037 0.341 0.000 0.794 44 A CB 0.445 19.702 19.000 0.428 0.000 1.029 44 A HN 0.542 nan 8.150 nan 0.000 0.488 45 Q N 0.069 119.973 119.800 0.172 0.000 2.351 45 Q HA 0.439 4.800 4.340 0.035 0.000 0.273 45 Q C -0.561 175.210 176.000 -0.383 0.000 1.077 45 Q CA -0.773 54.995 55.803 -0.059 0.000 0.843 45 Q CB 2.204 30.955 28.738 0.021 0.000 1.367 45 Q HN 0.722 nan 8.270 nan 0.000 0.449 46 K N 1.760 121.660 120.400 -0.833 0.000 2.130 46 K HA 0.385 4.726 4.320 0.035 0.000 0.268 46 K C -1.002 175.354 176.600 -0.406 0.000 0.983 46 K CA -0.430 55.326 56.287 -0.884 0.000 0.893 46 K CB 0.718 32.383 32.500 -1.391 0.000 1.066 46 K HN 0.444 nan 8.250 nan 0.000 0.450 47 I N 3.415 123.822 120.570 -0.273 0.000 2.406 47 I HA 0.145 4.336 4.170 0.035 0.000 0.290 47 I C -0.907 175.126 176.117 -0.141 0.000 0.999 47 I CA -0.626 60.553 61.300 -0.201 0.000 1.124 47 I CB 1.485 39.407 38.000 -0.130 0.000 1.289 47 I HN 0.728 nan 8.210 nan 0.000 0.441 48 D N 7.424 127.722 120.400 -0.169 0.000 2.473 48 D HA 0.157 4.818 4.640 0.035 0.000 0.226 48 D C 1.294 177.521 176.300 -0.122 0.000 1.089 48 D CA -0.485 53.453 54.000 -0.104 0.000 0.883 48 D CB 0.833 41.541 40.800 -0.155 0.000 1.029 48 D HN 0.462 nan 8.370 nan 0.000 0.517 49 W N 3.340 124.591 121.300 -0.082 0.000 2.290 49 W HA -0.302 4.378 4.660 0.033 0.000 0.328 49 W C 1.045 177.598 176.519 0.056 0.000 1.272 49 W CA 1.057 58.415 57.345 0.022 0.000 1.262 49 W CB -0.848 28.855 29.460 0.404 0.000 1.151 49 W HN 0.393 nan 8.180 nan 0.000 0.473 50 Q N 0.235 119.412 119.800 -1.038 0.000 2.084 50 Q HA -0.204 4.157 4.340 0.035 0.000 0.202 50 Q C 2.632 178.415 176.000 -0.363 0.000 0.978 50 Q CA 2.019 57.201 55.803 -1.035 0.000 0.844 50 Q CB -0.425 27.405 28.738 -1.515 0.000 0.898 50 Q HN 0.338 nan 8.270 nan 0.000 0.426 51 R N 0.540 120.847 120.500 -0.320 0.000 2.090 51 R HA -0.122 4.238 4.340 0.035 0.000 0.228 51 R C 0.959 177.229 176.300 -0.051 0.000 1.110 51 R CA 1.449 57.455 56.100 -0.157 0.000 0.973 51 R CB 0.172 30.371 30.300 -0.168 0.000 0.869 51 R HN 0.234 nan 8.270 nan 0.000 0.440 52 D N -0.738 119.611 120.400 -0.085 0.000 2.240 52 D HA -0.047 4.614 4.640 0.035 0.000 0.206 52 D C 1.394 177.850 176.300 0.260 0.000 0.963 52 D CA 0.841 54.818 54.000 -0.038 0.000 0.863 52 D CB 0.016 40.649 40.800 -0.278 0.000 0.973 52 D HN 0.193 nan 8.370 nan 0.000 0.501 53 F N -0.929 119.193 119.950 0.287 0.000 2.678 53 F HA 0.210 4.756 4.527 0.032 0.000 0.291 53 F C 0.545 176.556 175.800 0.351 0.000 1.123 53 F CA -0.898 57.281 58.000 0.298 0.000 1.395 53 F CB -0.410 38.721 39.000 0.219 0.000 1.121 53 F HN -0.157 nan 8.300 nan 0.000 0.592 54 W N 1.473 122.911 121.300 0.231 0.000 2.449 54 W HA 0.325 5.005 4.660 0.033 0.000 0.331 54 W C 0.252 176.790 176.519 0.032 0.000 1.119 54 W CA -1.197 56.185 57.345 0.061 0.000 1.240 54 W CB 0.257 29.683 29.460 -0.056 0.000 1.251 54 W HN -0.205 nan 8.180 nan 0.000 0.576 55 D N 3.259 123.749 120.400 0.151 0.000 2.399 55 D HA 0.045 4.706 4.640 0.035 0.000 0.241 55 D C -0.890 175.489 176.300 0.132 0.000 1.133 55 D CA -0.826 53.237 54.000 0.105 0.000 0.890 55 D CB 1.452 42.267 40.800 0.025 0.000 1.201 55 D HN 0.063 nan 8.370 nan 0.000 0.432 56 P HA -0.077 nan 4.420 nan 0.000 0.225 56 P C 0.683 178.011 177.300 0.047 0.000 1.156 56 P CA 0.599 63.733 63.100 0.056 0.000 0.787 56 P CB 0.460 32.177 31.700 0.028 0.000 0.802 57 V N -0.760 119.182 119.914 0.047 0.000 2.996 57 V HA 0.049 4.190 4.120 0.035 0.000 0.235 57 V C 1.460 177.577 176.094 0.038 0.000 1.205 57 V CA 0.482 62.802 62.300 0.034 0.000 1.225 57 V CB 0.387 32.221 31.823 0.017 0.000 0.995 57 V HN -0.075 nan 8.190 nan 0.000 0.484 58 V N -0.438 119.489 119.914 0.021 0.000 2.973 58 V HA 0.526 4.667 4.120 0.035 0.000 0.314 58 V C 0.298 176.364 176.094 -0.046 0.000 1.066 58 V CA -0.884 61.412 62.300 -0.008 0.000 1.021 58 V CB 1.255 33.060 31.823 -0.030 0.000 1.076 58 V HN 0.392 nan 8.190 nan 0.000 0.462 59 R N 2.045 122.484 120.500 -0.101 0.000 2.608 59 R HA 0.397 4.758 4.340 0.035 0.000 0.277 59 R C -0.956 175.044 176.300 -0.500 0.000 1.341 59 R CA 0.052 55.974 56.100 -0.296 0.000 1.199 59 R CB -0.629 29.566 30.300 -0.175 0.000 1.156 59 R HN 1.014 nan 8.270 nan 0.000 0.558 60 D N 2.379 122.368 120.400 -0.686 0.000 2.694 60 D HA 0.137 4.798 4.640 0.035 0.000 0.260 60 D C -0.997 174.863 176.300 -0.734 0.000 1.250 60 D CA -0.511 53.102 54.000 -0.644 0.000 0.763 60 D CB 0.861 41.532 40.800 -0.215 0.000 1.311 60 D HN 0.072 nan 8.370 nan 0.000 0.420 61 F N 0.957 120.776 119.950 -0.218 0.000 2.403 61 F HA 0.371 4.919 4.527 0.036 0.000 0.320 61 F C 1.403 177.253 175.800 0.084 0.000 1.176 61 F CA -0.728 57.200 58.000 -0.121 0.000 1.206 61 F CB 0.256 39.237 39.000 -0.032 0.000 1.235 61 F HN 0.176 nan 8.300 nan 0.000 0.565 62 I N -0.428 120.380 120.570 0.397 0.000 2.993 62 I HA 0.220 4.411 4.170 0.035 0.000 0.286 62 I C 0.475 176.773 176.117 0.302 0.000 1.215 62 I CA -0.764 60.731 61.300 0.324 0.000 1.393 62 I CB 0.345 38.569 38.000 0.374 0.000 1.371 62 I HN 0.611 nan 8.210 nan 0.000 0.602 63 S N 2.270 118.080 115.700 0.183 0.000 2.608 63 S HA 0.142 4.633 4.470 0.035 0.000 0.261 63 S C 0.720 175.372 174.600 0.087 0.000 1.314 63 S CA -0.273 57.991 58.200 0.106 0.000 0.992 63 S CB 1.272 64.509 63.200 0.062 0.000 0.935 63 S HN 0.759 nan 8.310 nan 0.000 0.564 64 E N 0.907 121.101 120.200 -0.010 0.000 2.118 64 E HA -0.117 4.254 4.350 0.035 0.000 0.195 64 E C 1.872 178.511 176.600 0.065 0.000 0.992 64 E CA 1.652 58.027 56.400 -0.041 0.000 0.804 64 E CB -0.302 29.326 29.700 -0.120 0.000 0.741 64 E HN 0.747 nan 8.360 nan 0.000 0.458 65 E N 0.630 120.860 120.200 0.050 0.000 2.051 65 E HA -0.156 4.215 4.350 0.035 0.000 0.192 65 E C 1.903 178.549 176.600 0.077 0.000 0.991 65 E CA 1.011 57.447 56.400 0.060 0.000 0.799 65 E CB -0.110 29.613 29.700 0.038 0.000 0.748 65 E HN 0.170 nan 8.360 nan 0.000 0.449 66 E N -0.238 120.019 120.200 0.094 0.000 2.150 66 E HA -0.140 4.231 4.350 0.035 0.000 0.193 66 E C 1.898 178.560 176.600 0.102 0.000 0.985 66 E CA 0.482 56.941 56.400 0.099 0.000 0.814 66 E CB -0.305 29.473 29.700 0.130 0.000 0.752 66 E HN 0.272 nan 8.360 nan 0.000 0.466 67 F N 1.507 121.442 119.950 -0.025 0.000 2.134 67 F HA -0.156 4.393 4.527 0.037 0.000 0.299 67 F C 2.230 177.907 175.800 -0.205 0.000 1.097 67 F CA 1.455 59.377 58.000 -0.130 0.000 1.264 67 F CB -0.246 38.588 39.000 -0.277 0.000 1.001 67 F HN -0.014 nan 8.300 nan 0.000 0.479 68 A N -0.018 122.808 122.820 0.009 0.000 1.933 68 A HA -0.196 4.145 4.320 0.035 0.000 0.218 68 A C 2.076 179.605 177.584 -0.092 0.000 1.175 68 A CA 1.822 53.861 52.037 0.003 0.000 0.628 68 A CB -0.564 18.558 19.000 0.203 0.000 0.814 68 A HN 0.326 nan 8.150 nan 0.000 0.444 69 K N -0.685 119.680 120.400 -0.059 0.000 2.097 69 K HA 0.082 4.423 4.320 0.035 0.000 0.205 69 K C 0.946 177.479 176.600 -0.112 0.000 1.050 69 K CA 0.196 56.453 56.287 -0.051 0.000 0.938 69 K CB -0.754 31.738 32.500 -0.013 0.000 0.718 69 K HN 0.470 nan 8.250 nan 0.000 0.442 73 R N 1.763 122.245 120.500 -0.030 0.000 2.120 73 R HA 0.038 4.399 4.340 0.035 0.000 0.234 73 R C 1.839 178.147 176.300 0.014 0.000 1.123 73 R CA 1.094 57.189 56.100 -0.008 0.000 0.975 73 R CB -0.021 30.262 30.300 -0.027 0.000 0.866 73 R HN 0.083 nan 8.270 nan 0.000 0.446 74 L N -0.003 121.214 121.223 -0.009 0.000 2.612 74 L HA 0.216 4.577 4.340 0.035 0.000 0.230 74 L C 0.947 177.860 176.870 0.070 0.000 1.140 74 L CA 0.428 55.287 54.840 0.032 0.000 0.896 74 L CB 0.292 42.343 42.059 -0.013 0.000 1.065 74 L HN 0.558 nan 8.230 nan 0.000 0.447 75 G N 1.118 109.955 108.800 0.061 0.000 2.176 75 G HA2 -0.289 3.692 3.960 0.035 0.000 0.252 75 G HA3 -0.289 3.692 3.960 0.035 0.000 0.252 75 G C 0.099 174.998 174.900 -0.001 0.000 1.024 75 G CA -0.008 45.122 45.100 0.050 0.000 0.755 75 G HN 0.338 nan 8.290 nan 0.000 0.507 76 I N 0.917 121.501 120.570 0.024 0.000 2.377 76 I HA 0.499 4.690 4.170 0.035 0.000 0.293 76 I C 0.490 176.747 176.117 0.233 0.000 0.987 76 I CA -0.528 60.822 61.300 0.084 0.000 1.185 76 I CB 1.831 39.849 38.000 0.030 0.000 1.341 76 I HN 0.114 nan 8.210 nan 0.000 0.455 77 S N 3.765 119.642 115.700 0.294 0.000 2.726 77 S HA 0.347 4.838 4.470 0.035 0.000 0.308 77 S C 0.902 175.685 174.600 0.304 0.000 1.115 77 S CA -0.840 57.540 58.200 0.300 0.000 0.965 77 S CB 1.468 64.739 63.200 0.118 0.000 1.145 77 S HN 0.588 nan 8.310 nan 0.000 0.532 78 N N 1.908 120.547 118.700 -0.102 0.000 2.149 78 N HA -0.144 4.617 4.740 0.035 0.000 0.188 78 N C 0.710 176.118 175.510 -0.171 0.000 1.019 78 N CA 1.433 54.288 53.050 -0.323 0.000 0.857 78 N CB -0.212 38.014 38.487 -0.436 0.000 0.997 78 N HN 0.698 nan 8.380 nan 0.000 0.426 79 D N -0.037 120.327 120.400 -0.059 0.000 2.325 79 D HA 0.001 4.662 4.640 0.035 0.000 0.225 79 D C -0.013 176.320 176.300 0.055 0.000 1.096 79 D CA -0.026 53.954 54.000 -0.034 0.000 0.844 79 D CB -0.469 40.318 40.800 -0.023 0.000 0.925 79 D HN -0.192 nan 8.370 nan 0.000 0.513 80 T N 0.609 115.257 114.554 0.156 0.000 2.919 80 T HA 0.177 4.548 4.350 0.035 0.000 0.302 80 T C 0.160 175.018 174.700 0.264 0.000 1.031 80 T CA 0.148 62.369 62.100 0.203 0.000 1.127 80 T CB 1.089 70.098 68.868 0.236 0.000 0.952 80 T HN -0.002 nan 8.240 nan 0.000 0.540 81 T N 3.848 118.512 114.554 0.183 0.000 2.794 81 T HA 0.314 4.685 4.350 0.035 0.000 0.304 81 T C 0.180 174.958 174.700 0.130 0.000 0.973 81 T CA -0.430 61.775 62.100 0.176 0.000 0.972 81 T CB 0.057 69.037 68.868 0.187 0.000 0.952 81 T HN 0.296 nan 8.240 nan 0.000 0.509 82 V N 5.106 125.060 119.914 0.066 0.000 2.461 82 V HA 0.320 4.461 4.120 0.035 0.000 0.275 82 V C 0.228 176.249 176.094 -0.120 0.000 1.047 82 V CA -0.542 61.693 62.300 -0.108 0.000 0.955 82 V CB 1.400 32.974 31.823 -0.415 0.000 0.988 82 V HN 0.578 nan 8.190 nan 0.000 0.471 83 V N 6.963 126.853 119.914 -0.040 0.000 2.448 83 V HA 0.506 4.647 4.120 0.035 0.000 0.295 83 V C -0.200 175.918 176.094 0.039 0.000 1.025 83 V CA -0.489 61.824 62.300 0.021 0.000 0.859 83 V CB 1.628 33.543 31.823 0.153 0.000 0.988 83 V HN 0.630 nan 8.190 nan 0.000 0.431 84 L N 6.149 127.396 121.223 0.039 0.000 2.334 84 L HA 0.775 5.136 4.340 0.035 0.000 0.276 84 L C -0.796 176.203 176.870 0.216 0.000 1.014 84 L CA -0.748 54.135 54.840 0.072 0.000 0.815 84 L CB 1.673 43.726 42.059 -0.009 0.000 1.268 84 L HN 0.813 nan 8.230 nan 0.000 0.428 85 Y N 0.358 120.691 120.300 0.055 0.000 2.624 85 Y HA 0.897 5.467 4.550 0.032 0.000 0.334 85 Y C -0.543 175.425 175.900 0.113 0.000 1.155 85 Y CA -0.735 57.411 58.100 0.078 0.000 1.046 85 Y CB 1.782 40.269 38.460 0.045 0.000 1.316 85 Y HN 0.679 nan 8.280 nan 0.000 0.457 86 G N 0.917 109.764 108.800 0.079 0.000 2.489 86 G HA2 0.426 4.407 3.960 0.035 0.000 0.305 86 G HA3 0.426 4.407 3.960 0.035 0.000 0.305 86 G C -1.888 173.108 174.900 0.160 0.000 1.311 86 G CA -0.469 44.637 45.100 0.010 0.000 0.813 86 G HN 0.934 nan 8.290 nan 0.000 0.480 87 D N -0.594 119.884 120.400 0.131 0.000 2.414 87 D HA 0.304 4.965 4.640 0.035 0.000 0.259 87 D C -0.001 176.416 176.300 0.196 0.000 1.269 87 D CA -0.334 53.753 54.000 0.146 0.000 1.028 87 D CB 0.263 41.118 40.800 0.092 0.000 1.093 87 D HN 0.460 nan 8.370 nan 0.000 0.545 88 K N -0.365 120.147 120.400 0.186 0.000 3.148 88 K HA -0.266 4.075 4.320 0.035 0.000 0.267 88 K C -0.531 176.244 176.600 0.291 0.000 0.996 88 K CA 0.878 57.317 56.287 0.253 0.000 0.737 88 K CB -2.580 30.164 32.500 0.407 0.000 1.308 88 K HN 0.805 nan 8.250 nan 0.000 0.470 89 N N 0.293 119.104 118.700 0.183 0.000 2.725 89 N HA -0.242 4.519 4.740 0.035 0.000 0.249 89 N C -0.439 175.216 175.510 0.242 0.000 1.103 89 N CA 0.810 53.946 53.050 0.143 0.000 0.707 89 N CB -0.677 37.852 38.487 0.070 0.000 1.043 89 N HN 0.567 nan 8.380 nan 0.000 0.553 90 N N -3.389 115.474 118.700 0.271 0.000 2.782 90 N HA -0.227 4.534 4.740 0.035 0.000 0.251 90 N C 0.794 176.585 175.510 0.468 0.000 1.101 90 N CA 1.038 54.277 53.050 0.314 0.000 0.764 90 N CB -1.291 37.327 38.487 0.219 0.000 1.122 90 N HN 0.546 nan 8.380 nan 0.000 0.561 91 W N 0.557 121.975 121.300 0.198 0.000 2.315 91 W HA -0.063 4.618 4.660 0.034 0.000 0.323 91 W C 2.152 178.783 176.519 0.187 0.000 1.233 91 W CA 1.483 58.841 57.345 0.022 0.000 1.267 91 W CB -0.971 28.417 29.460 -0.121 0.000 1.160 91 W HN 0.481 nan 8.180 nan 0.000 0.474 92 W N -0.413 120.931 121.300 0.072 0.000 2.518 92 W HA -0.037 4.643 4.660 0.033 0.000 0.273 92 W C 2.326 178.959 176.519 0.190 0.000 1.247 92 W CA 1.251 58.597 57.345 0.003 0.000 1.288 92 W CB -0.635 28.765 29.460 -0.101 0.000 1.107 92 W HN -0.069 nan 8.180 nan 0.000 0.586 93 A N 0.325 123.353 122.820 0.346 0.000 1.969 93 A HA -0.040 4.301 4.320 0.035 0.000 0.218 93 A C 2.038 179.743 177.584 0.201 0.000 1.169 93 A CA 1.886 54.062 52.037 0.233 0.000 0.635 93 A CB -0.861 18.241 19.000 0.171 0.000 0.810 93 A HN 0.149 nan 8.150 nan 0.000 0.445 94 A N -1.348 121.594 122.820 0.202 0.000 1.968 94 A HA -0.029 4.312 4.320 0.035 0.000 0.217 94 A C 2.067 179.817 177.584 0.277 0.000 1.169 94 A CA 1.501 53.623 52.037 0.142 0.000 0.638 94 A CB -0.709 18.389 19.000 0.164 0.000 0.812 94 A HN 0.769 nan 8.150 nan 0.000 0.446 95 Y N 0.795 121.130 120.300 0.059 0.000 2.181 95 Y HA -0.050 4.522 4.550 0.037 0.000 0.288 95 Y C 2.494 178.526 175.900 0.221 0.000 1.146 95 Y CA 1.136 59.219 58.100 -0.027 0.000 1.164 95 Y CB -0.691 37.486 38.460 -0.471 0.000 0.982 95 Y HN 0.269 nan 8.280 nan 0.000 0.515 96 A N 0.004 122.843 122.820 0.032 0.000 1.933 96 A HA -0.183 4.158 4.320 0.035 0.000 0.218 96 A C 2.268 179.959 177.584 0.179 0.000 1.175 96 A CA 1.456 53.580 52.037 0.144 0.000 0.628 96 A CB -1.602 17.629 19.000 0.386 0.000 0.814 96 A HN 0.651 nan 8.150 nan 0.000 0.444 97 F N -1.076 118.893 119.950 0.031 0.000 2.069 97 F HA -0.208 4.342 4.527 0.037 0.000 0.298 97 F C 2.072 177.954 175.800 0.137 0.000 1.113 97 F CA 2.235 60.255 58.000 0.033 0.000 1.214 97 F CB -0.362 38.642 39.000 0.007 0.000 0.978 97 F HN 0.509 nan 8.300 nan 0.000 0.474 98 W N 0.059 121.506 121.300 0.245 0.000 2.338 98 W HA -0.303 4.379 4.660 0.037 0.000 0.304 98 W C 2.133 178.484 176.519 -0.279 0.000 1.212 98 W CA 2.071 59.296 57.345 -0.200 0.000 1.264 98 W CB -0.916 28.222 29.460 -0.536 0.000 1.142 98 W HN 0.169 nan 8.180 nan 0.000 0.512 99 F N -0.212 119.405 119.950 -0.554 0.000 2.186 99 F HA -0.115 4.433 4.527 0.036 0.000 0.299 99 F C 1.997 177.340 175.800 -0.761 0.000 1.090 99 F CA 1.513 58.934 58.000 -0.966 0.000 1.307 99 F CB -1.168 37.164 39.000 -1.113 0.000 1.019 99 F HN -0.165 nan 8.300 nan 0.000 0.489 100 F N 0.710 120.274 119.950 -0.644 0.000 2.171 100 F HA -0.175 4.370 4.527 0.030 0.000 0.300 100 F C 2.312 177.790 175.800 -0.537 0.000 1.090 100 F CA 1.364 59.028 58.000 -0.560 0.000 1.293 100 F CB -0.563 38.221 39.000 -0.360 0.000 1.013 100 F HN -0.196 nan 8.300 nan 0.000 0.486 101 K N -0.945 119.285 120.400 -0.284 0.000 2.155 101 K HA -0.173 4.168 4.320 0.035 0.000 0.203 101 K C 1.943 178.341 176.600 -0.336 0.000 1.052 101 K CA 0.873 57.046 56.287 -0.189 0.000 0.948 101 K CB -0.979 31.582 32.500 0.103 0.000 0.728 101 K HN 0.313 nan 8.250 nan 0.000 0.448 102 Y N 2.180 121.974 120.300 -0.842 0.000 2.352 102 Y HA -0.074 4.497 4.550 0.035 0.000 0.292 102 Y C 1.216 176.660 175.900 -0.759 0.000 1.136 102 Y CA 1.155 58.708 58.100 -0.911 0.000 1.227 102 Y CB -0.104 37.520 38.460 -1.395 0.000 0.991 102 Y HN 0.071 nan 8.280 nan 0.000 0.545 103 N N -0.209 117.897 118.700 -0.990 0.000 2.270 103 N HA 0.098 4.859 4.740 0.035 0.000 0.198 103 N C 1.120 176.325 175.510 -0.508 0.000 1.117 103 N CA 0.846 53.286 53.050 -1.016 0.000 0.845 103 N CB 0.224 37.585 38.487 -1.877 0.000 0.980 103 N HN 0.476 nan 8.380 nan 0.000 0.486 104 G N 1.169 109.764 108.800 -0.342 0.000 2.153 104 G HA2 -0.282 3.699 3.960 0.035 0.000 0.252 104 G HA3 -0.282 3.699 3.960 0.035 0.000 0.252 104 G C 0.013 174.876 174.900 -0.061 0.000 0.994 104 G CA 0.016 45.023 45.100 -0.155 0.000 0.698 104 G HN 0.569 nan 8.290 nan 0.000 0.521 105 H N 1.037 120.060 119.070 -0.080 0.000 3.046 105 H HA 0.171 4.744 4.556 0.029 0.000 0.303 105 H C 1.692 177.020 175.328 -0.001 0.000 1.002 105 H CA 0.928 57.014 56.048 0.063 0.000 1.460 105 H CB 0.519 30.428 29.762 0.244 0.000 1.493 105 H HN 0.404 nan 8.280 nan 0.000 0.559 106 K N 2.748 122.988 120.400 -0.267 0.000 2.057 106 K HA -0.109 4.232 4.320 0.035 0.000 0.206 106 K C 0.316 176.886 176.600 -0.051 0.000 1.050 106 K CA 1.050 57.254 56.287 -0.138 0.000 0.935 106 K CB 0.281 32.687 32.500 -0.157 0.000 0.715 106 K HN 0.437 nan 8.250 nan 0.000 0.439 107 D N 0.947 121.329 120.400 -0.030 0.000 2.462 107 D HA 0.182 4.843 4.640 0.035 0.000 0.249 107 D C -1.575 174.826 176.300 0.169 0.000 1.117 107 D CA -0.314 53.733 54.000 0.078 0.000 0.900 107 D CB 0.800 41.642 40.800 0.071 0.000 1.039 107 D HN -0.267 nan 8.370 nan 0.000 0.516 108 V N 4.291 124.191 119.914 -0.024 0.000 2.604 108 V HA 0.620 4.761 4.120 0.035 0.000 0.305 108 V C 0.207 176.222 176.094 -0.131 0.000 1.043 108 V CA -0.836 61.307 62.300 -0.261 0.000 0.888 108 V CB 2.089 33.465 31.823 -0.745 0.000 0.995 108 V HN 0.320 nan 8.190 nan 0.000 0.429 109 R N 2.941 123.418 120.500 -0.040 0.000 2.795 109 R HA 0.748 5.109 4.340 0.035 0.000 0.275 109 R C -1.439 174.928 176.300 0.113 0.000 0.981 109 R CA -0.864 55.293 56.100 0.095 0.000 0.917 109 R CB 2.501 32.720 30.300 -0.135 0.000 1.202 109 R HN 0.509 nan 8.270 nan 0.000 0.469 113 G N 1.405 110.250 108.800 0.074 0.000 2.279 113 G HA2 0.168 4.149 3.960 0.035 0.000 0.223 113 G HA3 0.168 4.149 3.960 0.035 0.000 0.223 113 G C 1.112 176.088 174.900 0.126 0.000 1.015 113 G CA 0.852 46.002 45.100 0.083 0.000 0.621 113 G HN 1.884 nan 8.290 nan 0.000 0.506 114 G N -0.150 108.755 108.800 0.176 0.000 2.641 114 G HA2 -0.193 3.788 3.960 0.035 0.000 0.254 114 G HA3 -0.193 3.788 3.960 0.035 0.000 0.254 114 G C 0.766 175.855 174.900 0.315 0.000 1.315 114 G CA 1.187 46.440 45.100 0.255 0.000 0.907 114 G HN 1.213 nan 8.290 nan 0.000 0.572 115 R N 0.081 120.818 120.500 0.395 0.000 2.105 115 R HA -0.139 4.222 4.340 0.035 0.000 0.239 115 R C 2.672 179.148 176.300 0.292 0.000 1.135 115 R CA 2.351 58.690 56.100 0.399 0.000 0.967 115 R CB -0.480 30.044 30.300 0.372 0.000 0.861 115 R HN 0.728 nan 8.270 nan 0.000 0.442 116 Q N 0.755 120.687 119.800 0.219 0.000 2.045 116 Q HA -0.269 4.092 4.340 0.035 0.000 0.206 116 Q C 2.030 178.125 176.000 0.158 0.000 0.991 116 Q CA 2.331 58.230 55.803 0.160 0.000 0.851 116 Q CB -0.067 28.738 28.738 0.112 0.000 0.911 116 Q HN 0.257 nan 8.270 nan 0.000 0.418 117 K N -0.343 120.157 120.400 0.167 0.000 2.097 117 K HA -0.173 4.168 4.320 0.035 0.000 0.205 117 K C 1.957 178.659 176.600 0.170 0.000 1.050 117 K CA 1.246 57.619 56.287 0.143 0.000 0.938 117 K CB -0.427 32.155 32.500 0.137 0.000 0.718 117 K HN 0.466 nan 8.250 nan 0.000 0.442 118 W N 1.164 122.490 121.300 0.043 0.000 2.358 118 W HA -0.195 4.486 4.660 0.035 0.000 0.303 118 W C 1.441 177.973 176.519 0.023 0.000 1.208 118 W CA 1.330 58.685 57.345 0.018 0.000 1.274 118 W CB -0.279 29.165 29.460 -0.027 0.000 1.138 118 W HN -0.076 nan 8.180 nan 0.000 0.515 119 V N 0.916 121.012 119.914 0.304 0.000 2.358 119 V HA -0.249 3.892 4.120 0.035 0.000 0.246 119 V C 2.556 178.691 176.094 0.069 0.000 1.047 119 V CA 2.259 64.673 62.300 0.189 0.000 1.035 119 V CB -0.863 31.073 31.823 0.188 0.000 0.658 119 V HN 0.068 nan 8.190 nan 0.000 0.452 120 E N 0.682 120.921 120.200 0.064 0.000 2.118 120 E HA -0.247 4.124 4.350 0.035 0.000 0.195 120 E C 2.070 178.660 176.600 -0.016 0.000 0.992 120 E CA 1.587 58.003 56.400 0.026 0.000 0.804 120 E CB -0.061 29.660 29.700 0.035 0.000 0.741 120 E HN 0.726 nan 8.360 nan 0.000 0.458 121 E N -1.070 119.098 120.200 -0.053 0.000 2.358 121 E HA 0.022 4.393 4.350 0.035 0.000 0.195 121 E C 0.967 177.476 176.600 -0.152 0.000 1.010 121 E CA 0.452 56.785 56.400 -0.111 0.000 0.856 121 E CB 0.023 29.628 29.700 -0.159 0.000 0.795 121 E HN 0.420 nan 8.360 nan 0.000 0.504 122 G N 2.172 110.883 108.800 -0.147 0.000 2.160 122 G HA2 -0.319 3.662 3.960 0.035 0.000 0.244 122 G HA3 -0.319 3.662 3.960 0.035 0.000 0.244 122 G C 0.032 174.799 174.900 -0.221 0.000 1.022 122 G CA 0.109 45.130 45.100 -0.132 0.000 0.741 122 G HN 0.124 nan 8.290 nan 0.000 0.508 123 R N 0.165 120.385 120.500 -0.468 0.000 2.707 123 R HA 0.388 4.749 4.340 0.035 0.000 0.270 123 R C -2.088 174.075 176.300 -0.229 0.000 1.083 123 R CA -1.549 54.153 56.100 -0.663 0.000 1.182 123 R CB 0.094 29.360 30.300 -1.723 0.000 1.084 123 R HN 0.075 nan 8.270 nan 0.000 0.528 124 P HA -0.102 nan 4.420 nan 0.000 0.259 124 P C -0.939 176.593 177.300 0.386 0.000 1.163 124 P CA 0.980 64.204 63.100 0.206 0.000 0.760 124 P CB 0.372 32.203 31.700 0.219 0.000 0.762 125 L N 2.453 123.785 121.223 0.182 0.000 2.388 125 L HA 0.738 5.099 4.340 0.035 0.000 0.264 125 L C 0.124 176.960 176.870 -0.057 0.000 0.998 125 L CA -0.436 54.459 54.840 0.091 0.000 0.817 125 L CB 2.712 44.829 42.059 0.096 0.000 1.338 125 L HN 0.293 nan 8.230 nan 0.000 0.414 126 T N -1.391 113.017 114.554 -0.244 0.000 2.889 126 T HA 0.301 4.672 4.350 0.035 0.000 0.315 126 T C 0.325 174.665 174.700 -0.600 0.000 1.291 126 T CA 0.071 61.992 62.100 -0.299 0.000 1.028 126 T CB 1.605 70.356 68.868 -0.195 0.000 1.235 126 T HN 0.743 nan 8.240 nan 0.000 0.491 127 T N -0.091 114.265 114.554 -0.331 0.000 3.086 127 T HA 0.350 4.721 4.350 0.035 0.000 0.250 127 T C 0.384 175.051 174.700 -0.055 0.000 1.074 127 T CA -0.125 61.834 62.100 -0.236 0.000 0.988 127 T CB -0.133 68.681 68.868 -0.089 0.000 0.988 127 T HN 0.613 nan 8.240 nan 0.000 0.530 128 E N 1.550 121.708 120.200 -0.070 0.000 2.344 128 E HA 0.378 4.749 4.350 0.035 0.000 0.270 128 E C -0.825 175.896 176.600 0.201 0.000 1.021 128 E CA -0.418 56.009 56.400 0.046 0.000 0.887 128 E CB 1.327 31.034 29.700 0.010 0.000 0.997 128 E HN 0.129 nan 8.360 nan 0.000 0.429 129 V N 5.388 125.407 119.914 0.175 0.000 2.427 129 V HA 0.235 4.375 4.120 0.035 0.000 0.286 129 V C -1.826 174.298 176.094 0.050 0.000 1.034 129 V CA -1.750 60.663 62.300 0.188 0.000 0.893 129 V CB 1.059 32.983 31.823 0.167 0.000 0.982 129 V HN 0.655 nan 8.190 nan 0.000 0.452 130 P HA 0.271 nan 4.420 nan 0.000 0.271 130 P C -0.527 176.608 177.300 -0.276 0.000 1.244 130 P CA -0.201 62.733 63.100 -0.276 0.000 0.793 130 P CB 0.372 31.753 31.700 -0.531 0.000 0.984 131 S N 0.019 115.482 115.700 -0.394 0.000 2.293 131 S HA 0.301 4.792 4.470 0.035 0.000 0.154 131 S C -1.064 173.428 174.600 -0.180 0.000 1.602 131 S CA -0.411 57.671 58.200 -0.197 0.000 1.260 131 S CB -0.483 62.659 63.200 -0.097 0.000 1.270 131 S HN 0.216 nan 8.310 nan 0.000 0.416 132 Y N 2.935 123.257 120.300 0.038 0.000 2.301 132 Y HA 0.455 5.027 4.550 0.036 0.000 0.328 132 Y C -1.537 174.381 175.900 0.031 0.000 1.242 132 Y CA -2.045 56.078 58.100 0.038 0.000 1.323 132 Y CB -0.023 38.462 38.460 0.042 0.000 1.266 132 Y HN 0.304 nan 8.280 nan 0.000 0.527 133 P HA 0.183 nan 4.420 nan 0.000 0.274 133 P C -2.696 174.672 177.300 0.113 0.000 1.231 133 P CA -1.384 61.791 63.100 0.125 0.000 0.790 133 P CB 0.350 32.112 31.700 0.103 0.000 0.951 134 P HA 0.070 nan 4.420 nan 0.000 0.265 134 P C 0.573 177.911 177.300 0.064 0.000 1.187 134 P CA 0.540 63.678 63.100 0.064 0.000 0.766 134 P CB 0.145 31.874 31.700 0.048 0.000 0.820 135 G N 2.511 111.350 108.800 0.064 0.000 2.557 135 G HA2 0.447 4.428 3.960 0.035 0.000 0.292 135 G HA3 0.447 4.428 3.960 0.035 0.000 0.292 135 G C -0.616 174.335 174.900 0.086 0.000 1.237 135 G CA -0.525 44.621 45.100 0.077 0.000 0.978 135 G HN 0.304 nan 8.290 nan 0.000 0.498 136 R N -0.105 120.454 120.500 0.098 0.000 2.358 136 R HA 0.227 4.588 4.340 0.035 0.000 0.309 136 R C -1.888 174.477 176.300 0.109 0.000 1.026 136 R CA -0.637 55.511 56.100 0.080 0.000 0.909 136 R CB 0.981 31.304 30.300 0.038 0.000 1.153 136 R HN 0.550 nan 8.270 nan 0.000 0.515 137 Y N 2.151 122.455 120.300 0.006 0.000 2.338 137 Y HA 0.221 4.787 4.550 0.028 0.000 0.328 137 Y C 0.090 175.997 175.900 0.010 0.000 0.965 137 Y CA -0.610 57.497 58.100 0.012 0.000 1.208 137 Y CB 1.209 39.668 38.460 -0.002 0.000 1.132 137 Y HN 0.347 nan 8.280 nan 0.000 0.469 138 E N 3.391 123.487 120.200 -0.174 0.000 2.383 138 E HA 0.106 4.477 4.350 0.035 0.000 0.264 138 E C -0.387 176.216 176.600 0.006 0.000 1.050 138 E CA -0.234 56.118 56.400 -0.079 0.000 0.896 138 E CB 1.392 31.012 29.700 -0.132 0.000 0.982 138 E HN 0.406 nan 8.360 nan 0.000 0.424 139 V N 5.940 125.885 119.914 0.052 0.000 2.509 139 V HA -0.006 4.135 4.120 0.035 0.000 0.297 139 V C -1.345 174.779 176.094 0.049 0.000 1.014 139 V CA -0.584 61.766 62.300 0.083 0.000 1.127 139 V CB -0.208 31.642 31.823 0.045 0.000 0.925 139 V HN 0.570 nan 8.190 nan 0.000 0.480 140 P HA 0.198 nan 4.420 nan 0.000 0.276 140 P C -1.383 175.892 177.300 -0.041 0.000 1.261 140 P CA -0.468 62.633 63.100 0.001 0.000 0.800 140 P CB 0.852 32.540 31.700 -0.021 0.000 1.066 141 Y N 0.508 120.690 120.300 -0.197 0.000 2.326 141 Y HA 0.344 4.914 4.550 0.034 0.000 0.331 141 Y C 0.569 176.279 175.900 -0.316 0.000 0.962 141 Y CA -0.943 57.033 58.100 -0.207 0.000 1.167 141 Y CB 1.144 39.517 38.460 -0.144 0.000 1.148 141 Y HN 0.238 nan 8.280 nan 0.000 0.463 142 R N 3.372 123.577 120.500 -0.492 0.000 2.537 142 R HA -0.032 4.329 4.340 0.035 0.000 0.281 142 R C -0.718 175.397 176.300 -0.307 0.000 0.988 142 R CA 0.447 56.130 56.100 -0.695 0.000 1.077 142 R CB 0.223 29.979 30.300 -0.907 0.000 0.932 142 R HN 0.647 nan 8.270 nan 0.000 0.409 143 D N 2.755 122.966 120.400 -0.315 0.000 2.479 143 D HA 0.019 4.680 4.640 0.035 0.000 0.218 143 D C 0.401 176.801 176.300 0.167 0.000 1.131 143 D CA -0.187 53.814 54.000 0.000 0.000 0.916 143 D CB 0.776 41.575 40.800 -0.002 0.000 1.022 143 D HN 0.340 nan 8.370 nan 0.000 0.515 144 E N 1.265 121.594 120.200 0.216 0.000 2.409 144 E HA -0.118 4.252 4.350 0.035 0.000 0.198 144 E C 1.669 178.428 176.600 0.265 0.000 1.024 144 E CA 0.343 56.934 56.400 0.318 0.000 0.861 144 E CB -0.103 29.768 29.700 0.284 0.000 0.788 144 E HN 0.566 nan 8.360 nan 0.000 0.521 145 S N 0.576 116.408 115.700 0.220 0.000 2.547 145 S HA -0.072 4.419 4.470 0.035 0.000 0.235 145 S C 1.774 176.529 174.600 0.259 0.000 0.980 145 S CA 0.514 58.843 58.200 0.214 0.000 0.941 145 S CB -0.628 62.688 63.200 0.194 0.000 0.763 145 S HN 0.455 nan 8.310 nan 0.000 0.532 146 I N -2.379 118.358 120.570 0.278 0.000 4.009 146 I HA 0.509 4.700 4.170 0.035 0.000 0.331 146 I C 0.243 176.530 176.117 0.283 0.000 1.462 146 I CA -0.770 60.744 61.300 0.357 0.000 1.117 146 I CB 0.250 38.505 38.000 0.425 0.000 1.091 146 I HN -0.001 nan 8.210 nan 0.000 0.410 147 R N 2.190 122.791 120.500 0.169 0.000 2.561 147 R HA 0.811 5.172 4.340 0.035 0.000 0.297 147 R C -1.190 175.031 176.300 -0.133 0.000 0.969 147 R CA -0.425 55.677 56.100 0.003 0.000 0.879 147 R CB 2.062 32.266 30.300 -0.161 0.000 1.178 147 R HN 0.308 nan 8.270 nan 0.000 0.445 148 A N 3.780 126.486 122.820 -0.190 0.000 2.324 148 A HA 0.624 4.965 4.320 0.035 0.000 0.330 148 A C -1.581 175.873 177.584 -0.216 0.000 1.165 148 A CA -0.475 51.478 52.037 -0.141 0.000 0.813 148 A CB 0.706 19.653 19.000 -0.089 0.000 1.197 148 A HN 0.687 nan 8.150 nan 0.000 0.484 149 Y N 0.213 120.582 120.300 0.115 0.000 2.549 149 Y HA 0.427 4.998 4.550 0.034 0.000 0.339 149 Y C 1.783 177.721 175.900 0.063 0.000 1.053 149 Y CA -0.768 57.435 58.100 0.171 0.000 1.105 149 Y CB 1.620 40.154 38.460 0.124 0.000 1.258 149 Y HN 0.880 nan 8.280 nan 0.000 0.478 150 R N -0.580 120.138 120.500 0.362 0.000 2.119 150 R HA -0.201 4.160 4.340 0.035 0.000 0.246 150 R C 0.037 176.452 176.300 0.192 0.000 1.146 150 R CA 2.391 58.648 56.100 0.262 0.000 0.962 150 R CB -0.473 30.017 30.300 0.316 0.000 0.863 150 R HN 0.583 nan 8.270 nan 0.000 0.442 151 D N 0.424 120.925 120.400 0.167 0.000 2.371 151 D HA -0.032 4.629 4.640 0.035 0.000 0.234 151 D C 0.355 176.716 176.300 0.103 0.000 1.049 151 D CA 0.720 54.788 54.000 0.114 0.000 0.907 151 D CB 0.135 40.979 40.800 0.073 0.000 0.891 151 D HN 0.341 nan 8.370 nan 0.000 0.531 152 D N -1.119 119.340 120.400 0.097 0.000 2.423 152 D HA 0.026 4.686 4.640 0.035 0.000 0.208 152 D C 2.084 178.404 176.300 0.034 0.000 1.068 152 D CA 0.123 54.166 54.000 0.071 0.000 0.860 152 D CB 0.572 41.417 40.800 0.075 0.000 0.992 152 D HN 0.083 nan 8.370 nan 0.000 0.504 153 V N 1.334 121.233 119.914 -0.025 0.000 2.295 153 V HA -0.222 3.919 4.120 0.035 0.000 0.246 153 V C 2.534 178.659 176.094 0.051 0.000 1.049 153 V CA 1.129 63.376 62.300 -0.088 0.000 1.024 153 V CB -0.366 31.256 31.823 -0.334 0.000 0.648 153 V HN 0.108 nan 8.190 nan 0.000 0.447 154 L N 0.860 122.160 121.223 0.128 0.000 2.012 154 L HA -0.229 4.132 4.340 0.035 0.000 0.210 154 L C 2.741 179.662 176.870 0.085 0.000 1.073 154 L CA 2.429 57.345 54.840 0.126 0.000 0.748 154 L CB -0.900 41.231 42.059 0.121 0.000 0.891 154 L HN 0.637 nan 8.230 nan 0.000 0.431 155 E N -2.334 117.916 120.200 0.083 0.000 2.274 155 E HA -0.277 4.094 4.350 0.035 0.000 0.194 155 E C 1.936 178.578 176.600 0.071 0.000 0.996 155 E CA 1.274 57.714 56.400 0.067 0.000 0.840 155 E CB -0.503 29.238 29.700 0.067 0.000 0.772 155 E HN 0.581 nan 8.360 nan 0.000 0.491 156 H N 1.179 120.248 119.070 -0.001 0.000 2.403 156 H HA 0.106 4.683 4.556 0.035 0.000 0.298 156 H C 1.943 177.270 175.328 -0.002 0.000 1.059 156 H CA 1.328 57.371 56.048 -0.009 0.000 1.363 156 H CB -0.031 29.706 29.762 -0.042 0.000 1.410 156 H HN 0.096 nan 8.280 nan 0.000 0.528 157 I N 0.040 120.610 120.570 0.000 0.000 2.264 157 I HA -0.284 3.907 4.170 0.035 0.000 0.248 157 I C 1.965 178.055 176.117 -0.044 0.000 1.111 157 I CA 1.369 62.657 61.300 -0.019 0.000 1.382 157 I CB -0.240 37.783 38.000 0.039 0.000 1.060 157 I HN 0.312 nan 8.210 nan 0.000 0.418 158 I N 0.512 121.064 120.570 -0.029 0.000 2.252 158 I HA -0.251 3.940 4.170 0.035 0.000 0.245 158 I C 2.406 178.486 176.117 -0.060 0.000 1.102 158 I CA 1.304 62.590 61.300 -0.024 0.000 1.385 158 I CB -0.364 37.635 38.000 -0.002 0.000 1.064 158 I HN 0.144 nan 8.210 nan 0.000 0.414 159 K N 0.485 120.817 120.400 -0.114 0.000 2.147 159 K HA -0.117 4.224 4.320 0.035 0.000 0.205 159 K C 2.049 178.550 176.600 -0.164 0.000 1.049 159 K CA 1.113 57.314 56.287 -0.142 0.000 0.936 159 K CB -0.203 32.181 32.500 -0.193 0.000 0.722 159 K HN 0.155 nan 8.250 nan 0.000 0.446 160 V N 1.915 121.694 119.914 -0.226 0.000 2.407 160 V HA -0.242 3.899 4.120 0.035 0.000 0.248 160 V C 1.965 178.031 176.094 -0.047 0.000 1.055 160 V CA 1.698 63.915 62.300 -0.138 0.000 1.049 160 V CB -0.358 31.400 31.823 -0.109 0.000 0.662 160 V HN 0.295 nan 8.190 nan 0.000 0.455 161 K N -0.022 120.358 120.400 -0.034 0.000 2.103 161 K HA -0.096 4.245 4.320 0.035 0.000 0.204 161 K C 1.879 178.476 176.600 -0.005 0.000 1.052 161 K CA 1.206 57.491 56.287 -0.005 0.000 0.945 161 K CB -0.116 32.387 32.500 0.004 0.000 0.722 161 K HN 0.554 nan 8.250 nan 0.000 0.443 162 E N -0.043 120.147 120.200 -0.016 0.000 2.511 162 E HA -0.007 4.364 4.350 0.035 0.000 0.196 162 E C 0.656 177.253 176.600 -0.006 0.000 1.066 162 E CA 0.330 56.724 56.400 -0.009 0.000 0.871 162 E CB 0.197 29.890 29.700 -0.012 0.000 0.863 162 E HN 0.468 nan 8.360 nan 0.000 0.520 163 G N 1.982 110.777 108.800 -0.009 0.000 2.147 163 G HA2 -0.327 3.654 3.960 0.035 0.000 0.244 163 G HA3 -0.327 3.654 3.960 0.035 0.000 0.244 163 G C 0.697 175.598 174.900 0.002 0.000 1.005 163 G CA 0.607 45.708 45.100 0.002 0.000 0.713 163 G HN 0.269 nan 8.290 nan 0.000 0.515 164 K N -0.508 119.883 120.400 -0.014 0.000 2.360 164 K HA 0.400 4.741 4.320 0.035 0.000 0.196 164 K C 1.310 177.910 176.600 -0.000 0.000 1.049 164 K CA 0.582 56.866 56.287 -0.004 0.000 1.049 164 K CB 0.988 33.481 32.500 -0.012 0.000 0.881 164 K HN 0.518 nan 8.250 nan 0.000 0.542 165 G N 0.200 108.973 108.800 -0.045 0.000 2.708 165 G HA2 0.736 4.717 3.960 0.035 0.000 0.289 165 G HA3 0.736 4.717 3.960 0.035 0.000 0.289 165 G C -1.828 173.064 174.900 -0.013 0.000 1.416 165 G CA -0.592 44.480 45.100 -0.047 0.000 0.829 165 G HN 0.078 nan 8.290 nan 0.000 0.480 166 A N -0.666 122.235 122.820 0.135 0.000 2.572 166 A HA 0.815 5.156 4.320 0.035 0.000 0.295 166 A C -1.621 176.151 177.584 0.313 0.000 1.072 166 A CA -0.516 51.624 52.037 0.171 0.000 0.691 166 A CB 1.501 20.595 19.000 0.157 0.000 1.291 166 A HN 0.787 nan 8.150 nan 0.000 0.404 167 L N 1.407 122.775 121.223 0.243 0.000 2.356 167 L HA 0.580 4.941 4.340 0.035 0.000 0.277 167 L C -1.108 175.880 176.870 0.195 0.000 0.996 167 L CA -0.879 54.129 54.840 0.281 0.000 0.822 167 L CB 2.089 44.345 42.059 0.328 0.000 1.256 167 L HN 0.473 nan 8.230 nan 0.000 0.413 168 V N 2.202 122.200 119.914 0.140 0.000 2.334 168 V HA 0.262 4.403 4.120 0.035 0.000 0.281 168 V C -0.469 175.516 176.094 -0.182 0.000 1.016 168 V CA -0.567 61.747 62.300 0.023 0.000 0.832 168 V CB 1.557 33.399 31.823 0.031 0.000 0.999 168 V HN 0.579 nan 8.190 nan 0.000 0.439 169 D N 3.959 124.181 120.400 -0.297 0.000 2.359 169 D HA 0.210 4.871 4.640 0.035 0.000 0.230 169 D C 0.757 176.893 176.300 -0.273 0.000 1.118 169 D CA -0.270 53.372 54.000 -0.597 0.000 0.844 169 D CB 2.115 42.733 40.800 -0.303 0.000 1.059 169 D HN 0.433 nan 8.370 nan 0.000 0.493 170 V N 2.082 121.889 119.914 -0.179 0.000 3.633 170 V HA 0.287 4.428 4.120 0.035 0.000 0.283 170 V C 1.000 177.167 176.094 0.122 0.000 1.305 170 V CA -0.089 62.237 62.300 0.043 0.000 1.153 170 V CB -0.588 31.340 31.823 0.175 0.000 0.950 170 V HN 0.246 nan 8.190 nan 0.000 0.432 171 R N 1.665 122.190 120.500 0.043 0.000 2.668 171 R HA 0.443 4.804 4.340 0.035 0.000 0.268 171 R C 0.861 177.198 176.300 0.063 0.000 1.232 171 R CA 0.410 56.573 56.100 0.104 0.000 1.166 171 R CB 0.193 30.536 30.300 0.072 0.000 1.179 171 R HN 0.596 nan 8.270 nan 0.000 0.606 172 S N 0.178 115.920 115.700 0.070 0.000 2.579 172 S HA 0.079 4.570 4.470 0.035 0.000 0.275 172 S C -1.921 172.702 174.600 0.037 0.000 1.345 172 S CA -1.164 57.054 58.200 0.030 0.000 1.031 172 S CB 1.110 64.332 63.200 0.037 0.000 0.892 172 S HN 0.297 nan 8.310 nan 0.000 0.529 173 P HA -0.121 nan 4.420 nan 0.000 0.216 173 P C 1.313 178.684 177.300 0.119 0.000 1.150 173 P CA 1.251 64.388 63.100 0.062 0.000 0.837 173 P CB -0.003 31.704 31.700 0.012 0.000 0.786 174 Q N -0.113 119.726 119.800 0.066 0.000 2.030 174 Q HA -0.189 4.172 4.340 0.035 0.000 0.204 174 Q C 2.088 178.115 176.000 0.045 0.000 0.986 174 Q CA 1.659 57.494 55.803 0.054 0.000 0.843 174 Q CB -0.918 27.842 28.738 0.037 0.000 0.904 174 Q HN 0.408 nan 8.270 nan 0.000 0.420 175 E N -0.601 119.620 120.200 0.035 0.000 2.077 175 E HA -0.221 4.150 4.350 0.035 0.000 0.193 175 E C 1.770 178.336 176.600 -0.056 0.000 0.989 175 E CA 1.081 57.464 56.400 -0.029 0.000 0.800 175 E CB -0.278 29.403 29.700 -0.032 0.000 0.746 175 E HN 0.373 nan 8.360 nan 0.000 0.452 176 Y N 1.860 122.110 120.300 -0.084 0.000 2.128 176 Y HA -0.208 4.363 4.550 0.035 0.000 0.284 176 Y C 1.980 177.942 175.900 0.103 0.000 1.154 176 Y CA 1.667 59.745 58.100 -0.037 0.000 1.149 176 Y CB 0.034 38.455 38.460 -0.064 0.000 0.976 176 Y HN -0.182 nan 8.280 nan 0.000 0.505 177 R N -0.427 120.093 120.500 0.033 0.000 2.280 177 R HA 0.089 4.450 4.340 0.035 0.000 0.207 177 R C 1.259 177.527 176.300 -0.053 0.000 1.043 177 R CA 0.792 56.878 56.100 -0.024 0.000 1.006 177 R CB -0.270 30.073 30.300 0.072 0.000 0.885 177 R HN 0.617 nan 8.270 nan 0.000 0.467 178 G N 1.036 109.798 108.800 -0.063 0.000 2.134 178 G HA2 -0.236 3.745 3.960 0.035 0.000 0.209 178 G HA3 -0.236 3.745 3.960 0.035 0.000 0.209 178 G C 0.300 175.202 174.900 0.003 0.000 0.993 178 G CA 0.049 45.124 45.100 -0.043 0.000 0.669 178 G HN 0.414 nan 8.290 nan 0.000 0.519 179 E N -0.510 119.695 120.200 0.008 0.000 2.476 179 E HA 0.398 4.769 4.350 0.035 0.000 0.199 179 E C 1.673 178.291 176.600 0.030 0.000 1.021 179 E CA -0.138 56.277 56.400 0.024 0.000 0.907 179 E CB 0.702 30.419 29.700 0.028 0.000 0.974 179 E HN 0.616 nan 8.360 nan 0.000 0.489 190 G N 0.749 109.620 108.800 0.118 0.000 2.522 190 G HA2 0.804 4.785 3.960 0.035 0.000 0.304 190 G HA3 0.804 4.785 3.960 0.035 0.000 0.304 190 G C -0.479 174.507 174.900 0.144 0.000 1.210 190 G CA 0.117 45.301 45.100 0.141 0.000 0.960 190 G HN 0.200 nan 8.290 nan 0.000 0.497 191 A N -0.622 122.301 122.820 0.171 0.000 2.594 191 A HA 0.571 4.912 4.320 0.035 0.000 0.295 191 A C 0.483 178.140 177.584 0.120 0.000 1.071 191 A CA -0.656 51.455 52.037 0.123 0.000 0.685 191 A CB 0.927 20.012 19.000 0.141 0.000 1.285 191 A HN 0.602 nan 8.150 nan 0.000 0.405 192 L N 0.317 121.571 121.223 0.051 0.000 2.552 192 L HA 0.084 4.444 4.340 0.035 0.000 0.227 192 L C 0.468 177.386 176.870 0.081 0.000 1.146 192 L CA 0.672 55.541 54.840 0.049 0.000 0.858 192 L CB -0.319 41.742 42.059 0.003 0.000 0.969 192 L HN 0.480 nan 8.230 nan 0.000 0.451 193 R N -0.151 120.429 120.500 0.134 0.000 2.795 193 R HA 0.738 5.099 4.340 0.035 0.000 0.275 193 R C -0.869 175.715 176.300 0.472 0.000 0.981 193 R CA -0.632 55.595 56.100 0.212 0.000 0.917 193 R CB 1.730 32.106 30.300 0.128 0.000 1.202 193 R HN -0.137 nan 8.270 nan 0.000 0.469 194 A N 0.111 123.162 122.820 0.386 0.000 2.374 194 A HA 0.926 5.267 4.320 0.035 0.000 0.317 194 A C 0.053 177.766 177.584 0.214 0.000 1.094 194 A CA 0.020 52.253 52.037 0.327 0.000 0.765 194 A CB 1.825 20.913 19.000 0.146 0.000 1.268 194 A HN 0.873 nan 8.150 nan 0.000 0.438 195 G N 0.464 109.212 108.800 -0.087 0.000 2.260 195 G HA2 0.502 4.483 3.960 0.035 0.000 0.250 195 G HA3 0.502 4.483 3.960 0.035 0.000 0.250 195 G C -0.822 173.787 174.900 -0.484 0.000 1.340 195 G CA 0.193 45.174 45.100 -0.199 0.000 1.056 195 G HN 2.314 nan 8.290 nan 0.000 0.471 196 H N -1.508 117.447 119.070 -0.192 0.000 2.949 196 H HA 0.785 5.362 4.556 0.035 0.000 0.356 196 H C -0.248 175.240 175.328 0.266 0.000 1.212 196 H CA -1.283 54.727 56.048 -0.063 0.000 1.136 196 H CB 0.903 30.575 29.762 -0.151 0.000 1.869 196 H HN 0.599 nan 8.280 nan 0.000 0.556 197 I N 2.129 122.961 120.570 0.437 0.000 2.533 197 I HA 0.140 4.331 4.170 0.035 0.000 0.284 197 I C -2.145 174.134 176.117 0.270 0.000 1.109 197 I CA -1.746 59.612 61.300 0.096 0.000 1.412 197 I CB 0.501 38.244 38.000 -0.428 0.000 1.396 197 I HN 0.388 nan 8.210 nan 0.000 0.543 198 P HA -0.074 nan 4.420 nan 0.000 0.259 198 P C 0.847 178.265 177.300 0.197 0.000 1.163 198 P CA 1.039 64.252 63.100 0.188 0.000 0.760 198 P CB 0.427 32.205 31.700 0.130 0.000 0.762 199 G N 2.054 110.997 108.800 0.238 0.000 2.234 199 G HA2 -0.194 3.787 3.960 0.035 0.000 0.235 199 G HA3 -0.194 3.787 3.960 0.035 0.000 0.235 199 G C 0.469 175.486 174.900 0.194 0.000 0.997 199 G CA -0.041 45.164 45.100 0.175 0.000 0.623 199 G HN 0.842 nan 8.290 nan 0.000 0.514 200 A N 0.515 123.497 122.820 0.270 0.000 2.445 200 A HA 0.576 4.917 4.320 0.035 0.000 0.242 200 A C 0.508 178.193 177.584 0.167 0.000 1.075 200 A CA 0.562 52.756 52.037 0.261 0.000 0.777 200 A CB 0.420 19.683 19.000 0.437 0.000 1.013 200 A HN 0.227 nan 8.150 nan 0.000 0.493 201 K N 1.171 121.616 120.400 0.075 0.000 2.203 201 K HA 0.300 4.641 4.320 0.035 0.000 0.251 201 K C -0.953 175.463 176.600 -0.306 0.000 0.944 201 K CA -0.766 55.473 56.287 -0.081 0.000 0.829 201 K CB 1.657 34.147 32.500 -0.017 0.000 1.125 201 K HN 0.740 nan 8.250 nan 0.000 0.430 202 N N 1.999 120.286 118.700 -0.689 0.000 2.437 202 N HA 0.332 5.093 4.740 0.035 0.000 0.259 202 N C -1.353 173.933 175.510 -0.374 0.000 0.983 202 N CA -0.364 52.234 53.050 -0.753 0.000 0.937 202 N CB 0.270 37.906 38.487 -1.419 0.000 1.122 202 N HN 0.359 nan 8.380 nan 0.000 0.499 203 I N 5.093 125.535 120.570 -0.213 0.000 2.623 203 I HA 0.313 4.504 4.170 0.035 0.000 0.275 203 I C -2.280 173.800 176.117 -0.062 0.000 1.108 203 I CA -1.823 59.396 61.300 -0.136 0.000 1.120 203 I CB 1.698 39.668 38.000 -0.050 0.000 1.249 203 I HN 0.422 nan 8.210 nan 0.000 0.500 204 P HA -0.115 nan 4.420 nan 0.000 0.260 204 P C 1.051 178.326 177.300 -0.041 0.000 1.172 204 P CA 0.036 63.094 63.100 -0.070 0.000 0.760 204 P CB 0.313 31.918 31.700 -0.158 0.000 0.773 205 W N 4.287 125.553 121.300 -0.057 0.000 2.321 205 W HA -0.249 4.432 4.660 0.035 0.000 0.306 205 W C 1.104 177.562 176.519 -0.101 0.000 1.217 205 W CA 1.430 58.761 57.345 -0.023 0.000 1.257 205 W CB -1.886 27.559 29.460 -0.024 0.000 1.145 205 W HN 0.314 nan 8.180 nan 0.000 0.509 206 A N 1.594 123.727 122.820 -1.146 0.000 2.125 206 A HA -0.171 4.170 4.320 0.035 0.000 0.219 206 A C 2.032 179.332 177.584 -0.473 0.000 1.156 206 A CA 1.714 53.068 52.037 -1.138 0.000 0.671 206 A CB -0.743 17.486 19.000 -1.284 0.000 0.794 206 A HN 0.439 nan 8.150 nan 0.000 0.459 207 K N -0.300 119.924 120.400 -0.294 0.000 2.362 207 K HA 0.014 4.355 4.320 0.035 0.000 0.200 207 K C 1.757 178.319 176.600 -0.063 0.000 1.046 207 K CA 0.794 56.977 56.287 -0.174 0.000 0.952 207 K CB -0.173 32.225 32.500 -0.170 0.000 0.753 207 K HN 0.462 nan 8.250 nan 0.000 0.466 208 A N 1.054 123.902 122.820 0.047 0.000 2.208 208 A HA 0.057 4.398 4.320 0.035 0.000 0.209 208 A C 0.827 178.561 177.584 0.250 0.000 1.161 208 A CA 0.110 52.283 52.037 0.227 0.000 0.782 208 A CB -0.065 19.210 19.000 0.458 0.000 0.816 208 A HN 0.111 nan 8.150 nan 0.000 0.477 209 V N -2.841 117.116 119.914 0.071 0.000 2.960 209 V HA 0.550 4.691 4.120 0.035 0.000 0.315 209 V C -0.673 175.395 176.094 -0.045 0.000 1.087 209 V CA -1.430 60.874 62.300 0.007 0.000 0.982 209 V CB 1.272 33.035 31.823 -0.101 0.000 1.039 209 V HN 0.312 nan 8.190 nan 0.000 0.437 210 N N 2.318 121.004 118.700 -0.024 0.000 2.434 210 N HA 0.453 5.214 4.740 0.035 0.000 0.266 210 N C -2.105 173.371 175.510 -0.056 0.000 1.223 210 N CA -1.230 51.804 53.050 -0.027 0.000 0.972 210 N CB 0.967 39.460 38.487 0.010 0.000 1.207 210 N HN 0.480 nan 8.380 nan 0.000 0.525 211 P HA -0.171 nan 4.420 nan 0.000 0.218 211 P C 0.285 177.562 177.300 -0.038 0.000 1.148 211 P CA 1.162 64.228 63.100 -0.056 0.000 0.822 211 P CB 0.044 31.718 31.700 -0.044 0.000 0.784 212 D N -1.924 118.465 120.400 -0.018 0.000 2.349 212 D HA 0.053 4.714 4.640 0.035 0.000 0.224 212 D C 1.418 177.721 176.300 0.004 0.000 1.029 212 D CA 0.692 54.692 54.000 0.001 0.000 0.879 212 D CB -0.769 40.040 40.800 0.015 0.000 0.906 212 D HN 0.238 nan 8.370 nan 0.000 0.528 213 G N 0.145 108.930 108.800 -0.025 0.000 2.213 213 G HA2 -0.271 3.710 3.960 0.035 0.000 0.236 213 G HA3 -0.271 3.710 3.960 0.035 0.000 0.236 213 G C 0.540 175.387 174.900 -0.090 0.000 0.991 213 G CA 0.445 45.521 45.100 -0.040 0.000 0.629 213 G HN 0.778 nan 8.290 nan 0.000 0.517 214 T N -0.759 113.768 114.554 -0.044 0.000 2.882 214 T HA 0.654 5.025 4.350 0.035 0.000 0.287 214 T C 0.393 175.070 174.700 -0.038 0.000 1.014 214 T CA -0.564 61.518 62.100 -0.029 0.000 1.049 214 T CB 1.306 70.225 68.868 0.086 0.000 1.001 214 T HN 0.279 nan 8.240 nan 0.000 0.525 215 F N 1.273 121.323 119.950 0.166 0.000 2.450 215 F HA 0.375 4.923 4.527 0.034 0.000 0.339 215 F C 1.442 177.363 175.800 0.202 0.000 1.146 215 F CA -0.501 57.607 58.000 0.180 0.000 1.267 215 F CB 0.619 39.702 39.000 0.137 0.000 1.178 215 F HN 0.511 nan 8.300 nan 0.000 0.585 216 K N 0.647 121.286 120.400 0.399 0.000 2.118 216 K HA 0.284 4.625 4.320 0.035 0.000 0.240 216 K C 0.249 177.046 176.600 0.329 0.000 1.035 216 K CA -0.524 55.923 56.287 0.267 0.000 0.899 216 K CB 0.505 33.113 32.500 0.179 0.000 1.085 216 K HN 0.750 nan 8.250 nan 0.000 0.498 217 S N -0.049 115.759 115.700 0.180 0.000 2.589 217 S HA 0.097 4.588 4.470 0.035 0.000 0.265 217 S C 1.217 175.892 174.600 0.125 0.000 1.342 217 S CA -0.095 58.150 58.200 0.074 0.000 1.005 217 S CB 1.283 64.474 63.200 -0.015 0.000 0.909 217 S HN 0.647 nan 8.310 nan 0.000 0.555 218 A N 0.756 123.564 122.820 -0.020 0.000 1.940 218 A HA -0.156 4.185 4.320 0.035 0.000 0.219 218 A C 2.166 179.796 177.584 0.077 0.000 1.176 218 A CA 1.887 53.984 52.037 0.099 0.000 0.631 218 A CB -1.197 17.791 19.000 -0.019 0.000 0.814 218 A HN 1.023 nan 8.150 nan 0.000 0.446 219 E N -0.211 120.001 120.200 0.020 0.000 2.047 219 E HA -0.215 4.156 4.350 0.035 0.000 0.191 219 E C 1.907 178.529 176.600 0.038 0.000 0.987 219 E CA 1.347 57.760 56.400 0.022 0.000 0.799 219 E CB -0.146 29.551 29.700 -0.004 0.000 0.752 219 E HN 0.756 nan 8.360 nan 0.000 0.449 220 E N 0.308 120.535 120.200 0.044 0.000 2.106 220 E HA -0.163 4.208 4.350 0.035 0.000 0.192 220 E C 2.263 178.892 176.600 0.048 0.000 0.984 220 E CA 0.824 57.247 56.400 0.038 0.000 0.806 220 E CB 0.006 29.733 29.700 0.045 0.000 0.750 220 E HN 0.341 nan 8.360 nan 0.000 0.458 221 L N 0.461 121.748 121.223 0.107 0.000 2.072 221 L HA -0.129 4.232 4.340 0.035 0.000 0.205 221 L C 2.558 179.524 176.870 0.160 0.000 1.079 221 L CA 1.012 55.939 54.840 0.146 0.000 0.752 221 L CB -0.325 41.867 42.059 0.221 0.000 0.906 221 L HN 0.043 nan 8.230 nan 0.000 0.436 222 R N 0.166 120.761 120.500 0.159 0.000 2.105 222 R HA -0.166 4.195 4.340 0.035 0.000 0.239 222 R C 2.323 178.688 176.300 0.108 0.000 1.135 222 R CA 1.381 57.590 56.100 0.181 0.000 0.967 222 R CB -0.537 29.837 30.300 0.123 0.000 0.861 222 R HN 0.348 nan 8.270 nan 0.000 0.442 223 A N 0.976 123.817 122.820 0.034 0.000 2.125 223 A HA -0.091 4.250 4.320 0.035 0.000 0.219 223 A C 2.045 179.573 177.584 -0.095 0.000 1.156 223 A CA 1.030 53.056 52.037 -0.017 0.000 0.671 223 A CB -0.367 18.619 19.000 -0.023 0.000 0.794 223 A HN 0.191 nan 8.150 nan 0.000 0.459 224 L N -2.728 118.370 121.223 -0.208 0.000 2.209 224 L HA -0.064 4.297 4.340 0.035 0.000 0.207 224 L C 2.154 178.680 176.870 -0.574 0.000 1.094 224 L CA 0.957 55.506 54.840 -0.484 0.000 0.790 224 L CB -0.333 41.228 42.059 -0.831 0.000 0.932 224 L HN 0.495 nan 8.230 nan 0.000 0.447 225 Y N -0.800 119.505 120.300 0.009 0.000 2.506 225 Y HA 0.064 4.635 4.550 0.035 0.000 0.287 225 Y C 2.458 178.393 175.900 0.058 0.000 1.147 225 Y CA -0.308 57.804 58.100 0.020 0.000 1.241 225 Y CB -0.251 38.210 38.460 0.001 0.000 1.279 225 Y HN -0.026 nan 8.280 nan 0.000 0.527 226 E N 0.858 121.196 120.200 0.231 0.000 2.070 226 E HA -0.204 4.167 4.350 0.035 0.000 0.197 226 E C -0.769 175.883 176.600 0.088 0.000 1.004 226 E CA 1.807 58.300 56.400 0.154 0.000 0.805 226 E CB -1.370 28.399 29.700 0.115 0.000 0.744 226 E HN 0.376 nan 8.360 nan 0.000 0.451 227 P HA -0.119 nan 4.420 nan 0.000 0.223 227 P C 0.785 178.100 177.300 0.024 0.000 1.144 227 P CA 1.067 64.181 63.100 0.023 0.000 0.783 227 P CB 0.078 31.777 31.700 -0.003 0.000 0.771 228 L N -2.723 118.524 121.223 0.039 0.000 2.667 228 L HA 0.338 4.699 4.340 0.035 0.000 0.232 228 L C 1.402 178.311 176.870 0.065 0.000 1.138 228 L CA 0.438 55.301 54.840 0.037 0.000 0.921 228 L CB -0.597 41.474 42.059 0.020 0.000 1.180 228 L HN 0.108 nan 8.230 nan 0.000 0.487 229 G N 0.583 109.429 108.800 0.078 0.000 2.176 229 G HA2 -0.238 3.743 3.960 0.035 0.000 0.253 229 G HA3 -0.238 3.743 3.960 0.035 0.000 0.253 229 G C 0.289 175.259 174.900 0.118 0.000 0.979 229 G CA -0.404 44.745 45.100 0.082 0.000 0.641 229 G HN 0.170 nan 8.290 nan 0.000 0.530 230 I N 3.408 124.077 120.570 0.165 0.000 2.243 230 I HA 0.285 4.476 4.170 0.035 0.000 0.297 230 I C 1.095 177.413 176.117 0.334 0.000 1.161 230 I CA 0.618 62.054 61.300 0.225 0.000 1.298 230 I CB -1.020 37.124 38.000 0.240 0.000 1.475 230 I HN 0.320 nan 8.210 nan 0.000 0.561 231 T N 1.328 116.030 114.554 0.247 0.000 2.932 231 T HA 0.432 4.803 4.350 0.035 0.000 0.289 231 T C 1.059 175.688 174.700 -0.118 0.000 1.039 231 T CA -0.917 61.240 62.100 0.095 0.000 1.024 231 T CB 2.307 71.181 68.868 0.010 0.000 1.090 231 T HN 0.380 nan 8.240 nan 0.000 0.496 232 K N 0.746 120.749 120.400 -0.663 0.000 2.211 232 K HA -0.137 4.204 4.320 0.035 0.000 0.204 232 K C 1.674 178.129 176.600 -0.241 0.000 1.047 232 K CA 1.730 57.563 56.287 -0.757 0.000 0.935 232 K CB -0.200 31.838 32.500 -0.770 0.000 0.728 232 K HN 0.776 nan 8.250 nan 0.000 0.452 233 D N 1.160 121.481 120.400 -0.132 0.000 2.371 233 D HA -0.094 4.567 4.640 0.035 0.000 0.221 233 D C 0.131 176.459 176.300 0.046 0.000 0.986 233 D CA 0.671 54.654 54.000 -0.030 0.000 0.899 233 D CB 0.124 40.907 40.800 -0.027 0.000 0.902 233 D HN 0.133 nan 8.370 nan 0.000 0.530 234 K N 0.650 121.093 120.400 0.071 0.000 2.166 234 K HA 0.255 4.596 4.320 0.035 0.000 0.245 234 K C -0.637 176.079 176.600 0.193 0.000 0.967 234 K CA -0.875 55.483 56.287 0.118 0.000 0.863 234 K CB 1.393 33.959 32.500 0.109 0.000 1.107 234 K HN -0.148 nan 8.250 nan 0.000 0.436 235 D N 2.157 122.676 120.400 0.197 0.000 2.317 235 D HA 0.162 4.823 4.640 0.035 0.000 0.252 235 D C -0.090 176.405 176.300 0.325 0.000 1.174 235 D CA 0.007 54.162 54.000 0.259 0.000 0.866 235 D CB 0.648 41.578 40.800 0.218 0.000 1.127 235 D HN 0.202 nan 8.370 nan 0.000 0.467 236 I N 2.053 122.779 120.570 0.260 0.000 2.437 236 I HA 0.323 4.514 4.170 0.035 0.000 0.298 236 I C 0.206 176.390 176.117 0.110 0.000 0.984 236 I CA -0.876 60.548 61.300 0.207 0.000 1.214 236 I CB 1.585 39.660 38.000 0.125 0.000 1.365 236 I HN -0.023 nan 8.210 nan 0.000 0.469 237 V N 6.390 126.345 119.914 0.070 0.000 2.483 237 V HA 0.440 4.581 4.120 0.035 0.000 0.297 237 V C -0.098 176.078 176.094 0.137 0.000 1.027 237 V CA -0.652 61.639 62.300 -0.016 0.000 0.855 237 V CB 2.434 34.060 31.823 -0.328 0.000 0.995 237 V HN 0.466 nan 8.190 nan 0.000 0.424 238 V N 6.234 126.245 119.914 0.162 0.000 2.581 238 V HA 0.710 4.851 4.120 0.035 0.000 0.303 238 V C -0.595 175.643 176.094 0.240 0.000 1.041 238 V CA -0.566 61.831 62.300 0.161 0.000 0.907 238 V CB 1.433 33.335 31.823 0.133 0.000 0.994 238 V HN 0.927 nan 8.190 nan 0.000 0.442 242 I N -3.144 117.411 120.570 -0.026 0.000 2.994 242 I HA 0.653 4.844 4.170 0.035 0.000 0.306 242 I C 0.826 176.792 176.117 -0.252 0.000 1.195 242 I CA -0.814 60.422 61.300 -0.107 0.000 1.001 242 I CB 2.086 40.046 38.000 -0.067 0.000 1.244 242 I HN -0.007 nan 8.210 nan 0.000 0.437 243 A N 2.420 125.075 122.820 -0.276 0.000 1.948 243 A HA -0.188 4.152 4.320 0.035 0.000 0.220 243 A C 1.791 179.037 177.584 -0.563 0.000 1.177 243 A CA 2.258 54.047 52.037 -0.413 0.000 0.636 243 A CB -0.893 17.903 19.000 -0.340 0.000 0.815 243 A HN 0.919 nan 8.150 nan 0.000 0.449 244 E N -0.376 119.314 120.200 -0.851 0.000 2.273 244 E HA -0.175 4.196 4.350 0.035 0.000 0.198 244 E C 1.992 177.702 176.600 -1.482 0.000 1.002 244 E CA 1.382 56.786 56.400 -1.659 0.000 0.828 244 E CB -0.185 28.056 29.700 -2.432 0.000 0.747 244 E HN 0.686 nan 8.360 nan 0.000 0.491 245 R N -0.779 119.148 120.500 -0.954 0.000 2.308 245 R HA 0.164 4.525 4.340 0.035 0.000 0.202 245 R C 1.534 177.708 176.300 -0.211 0.000 0.898 245 R CA 0.805 56.459 56.100 -0.743 0.000 1.046 245 R CB 0.508 30.526 30.300 -0.469 0.000 1.026 245 R HN 0.134 nan 8.270 nan 0.000 0.512 246 S N -0.824 114.750 115.700 -0.209 0.000 2.524 246 S HA 0.118 4.609 4.470 0.035 0.000 0.215 246 S C 1.533 176.136 174.600 0.004 0.000 0.986 246 S CA -0.179 57.991 58.200 -0.049 0.000 0.911 246 S CB 0.583 63.744 63.200 -0.065 0.000 0.805 246 S HN -0.033 nan 8.310 nan 0.000 0.501 247 S N 1.636 117.284 115.700 -0.087 0.000 2.402 247 S HA -0.118 4.373 4.470 0.035 0.000 0.229 247 S C 1.697 176.525 174.600 0.381 0.000 1.021 247 S CA 1.031 59.266 58.200 0.058 0.000 0.974 247 S CB -0.610 62.598 63.200 0.014 0.000 0.800 247 S HN 0.686 nan 8.310 nan 0.000 0.484 248 H N 1.551 120.763 119.070 0.237 0.000 2.321 248 H HA -0.009 4.568 4.556 0.035 0.000 0.300 248 H C 2.030 177.608 175.328 0.417 0.000 1.087 248 H CA 1.793 58.054 56.048 0.355 0.000 1.319 248 H CB -0.159 29.787 29.762 0.307 0.000 1.379 248 H HN 0.326 nan 8.280 nan 0.000 0.501 249 S N -0.037 115.956 115.700 0.488 0.000 2.406 249 S HA -0.132 4.358 4.470 0.035 0.000 0.228 249 S C 1.796 176.495 174.600 0.165 0.000 1.020 249 S CA 0.840 59.246 58.200 0.343 0.000 0.965 249 S CB -0.430 62.957 63.200 0.312 0.000 0.798 249 S HN 0.624 nan 8.310 nan 0.000 0.488 250 W N 1.906 123.239 121.300 0.055 0.000 2.335 250 W HA -0.206 4.473 4.660 0.033 0.000 0.311 250 W C 1.791 178.340 176.519 0.049 0.000 1.213 250 W CA 1.277 58.635 57.345 0.022 0.000 1.274 250 W CB -0.641 28.855 29.460 0.060 0.000 1.148 250 W HN 0.273 nan 8.180 nan 0.000 0.498 251 F N 0.726 120.704 119.950 0.046 0.000 2.095 251 F HA -0.240 4.307 4.527 0.034 0.000 0.298 251 F C 2.133 177.675 175.800 -0.429 0.000 1.104 251 F CA 2.641 60.467 58.000 -0.290 0.000 1.232 251 F CB -1.006 37.868 39.000 -0.210 0.000 0.987 251 F HN -0.203 nan 8.300 nan 0.000 0.475 252 V N 0.879 120.597 119.914 -0.327 0.000 2.287 252 V HA -0.329 3.812 4.120 0.035 0.000 0.248 252 V C 2.481 178.259 176.094 -0.525 0.000 1.053 252 V CA 2.219 64.256 62.300 -0.438 0.000 1.027 252 V CB -0.766 31.018 31.823 -0.064 0.000 0.646 252 V HN 0.396 nan 8.190 nan 0.000 0.447 253 L N -0.504 120.371 121.223 -0.581 0.000 2.005 253 L HA -0.177 4.184 4.340 0.035 0.000 0.207 253 L C 2.569 179.087 176.870 -0.587 0.000 1.072 253 L CA 2.031 56.408 54.840 -0.772 0.000 0.744 253 L CB -0.569 40.918 42.059 -0.954 0.000 0.895 253 L HN 0.257 nan 8.230 nan 0.000 0.433 254 K N -0.928 119.041 120.400 -0.718 0.000 2.031 254 K HA -0.156 4.185 4.320 0.035 0.000 0.205 254 K C 2.068 178.172 176.600 -0.828 0.000 1.049 254 K CA 1.498 57.328 56.287 -0.762 0.000 0.939 254 K CB -0.047 31.791 32.500 -1.103 0.000 0.717 254 K HN 0.125 nan 8.250 nan 0.000 0.438 255 Y N 0.159 119.994 120.300 -0.775 0.000 2.301 255 Y HA 0.081 4.653 4.550 0.036 0.000 0.295 255 Y C 1.885 177.459 175.900 -0.543 0.000 1.126 255 Y CA 0.504 58.199 58.100 -0.675 0.000 1.154 255 Y CB 0.116 37.908 38.460 -1.113 0.000 1.075 255 Y HN -0.087 nan 8.280 nan 0.000 0.534 256 L N -0.565 120.253 121.223 -0.676 0.000 2.156 256 L HA -0.101 4.260 4.340 0.035 0.000 0.208 256 L C 1.490 178.264 176.870 -0.159 0.000 1.095 256 L CA 1.179 55.703 54.840 -0.526 0.000 0.770 256 L CB -0.304 41.276 42.059 -0.798 0.000 0.914 256 L HN 0.267 nan 8.230 nan 0.000 0.439 257 L N -0.869 120.260 121.223 -0.156 0.000 2.664 257 L HA 0.276 4.637 4.340 0.035 0.000 0.233 257 L C 1.233 178.139 176.870 0.060 0.000 1.113 257 L CA 0.343 55.203 54.840 0.034 0.000 0.896 257 L CB 0.103 42.247 42.059 0.142 0.000 1.163 257 L HN 0.408 nan 8.230 nan 0.000 0.497 258 G N 0.094 108.869 108.800 -0.042 0.000 2.198 258 G HA2 -0.330 3.651 3.960 0.035 0.000 0.260 258 G HA3 -0.330 3.651 3.960 0.035 0.000 0.260 258 G C -0.050 174.807 174.900 -0.071 0.000 1.025 258 G CA -0.202 44.853 45.100 -0.075 0.000 0.769 258 G HN 0.368 nan 8.290 nan 0.000 0.507 259 Y N 0.211 120.349 120.300 -0.271 0.000 2.496 259 Y HA 0.214 4.785 4.550 0.034 0.000 0.334 259 Y C 0.056 175.783 175.900 -0.288 0.000 1.080 259 Y CA -1.375 56.582 58.100 -0.239 0.000 1.355 259 Y CB 0.974 39.296 38.460 -0.230 0.000 1.193 259 Y HN 0.102 nan 8.280 nan 0.000 0.523 260 P HA -0.165 nan 4.420 nan 0.000 0.219 260 P C -0.226 176.802 177.300 -0.453 0.000 1.150 260 P CA 1.610 64.466 63.100 -0.406 0.000 0.814 260 P CB 0.584 31.944 31.700 -0.567 0.000 0.787 261 H N -0.081 119.013 119.070 0.041 0.000 2.725 261 H HA 0.444 5.021 4.556 0.035 0.000 0.283 261 H C -0.618 174.776 175.328 0.111 0.000 1.110 261 H CA -0.633 55.464 56.048 0.081 0.000 1.289 261 H CB 1.247 31.060 29.762 0.084 0.000 1.400 261 H HN -0.139 nan 8.280 nan 0.000 0.493 262 V N 3.377 123.422 119.914 0.218 0.000 2.569 262 V HA 0.334 4.475 4.120 0.035 0.000 0.301 262 V C -0.025 176.341 176.094 0.452 0.000 1.044 262 V CA -0.894 61.541 62.300 0.226 0.000 0.874 262 V CB 2.505 34.326 31.823 -0.004 0.000 1.002 262 V HN 0.491 nan 8.190 nan 0.000 0.424 263 K N 2.576 123.185 120.400 0.348 0.000 2.267 263 K HA 0.541 4.882 4.320 0.035 0.000 0.246 263 K C -0.803 175.912 176.600 0.193 0.000 0.954 263 K CA -0.933 55.529 56.287 0.292 0.000 0.824 263 K CB 2.050 34.625 32.500 0.125 0.000 1.167 263 K HN 0.608 nan 8.250 nan 0.000 0.431 264 N N 1.863 120.547 118.700 -0.025 0.000 2.424 264 N HA 0.060 4.821 4.740 0.035 0.000 0.271 264 N C -1.619 173.770 175.510 -0.201 0.000 0.985 264 N CA -0.438 52.441 53.050 -0.286 0.000 0.921 264 N CB 0.500 38.346 38.487 -1.068 0.000 1.149 264 N HN 0.459 nan 8.380 nan 0.000 0.492 265 Y N 4.895 125.073 120.300 -0.202 0.000 2.627 265 Y HA 0.165 4.736 4.550 0.035 0.000 0.347 265 Y C 1.306 177.094 175.900 -0.186 0.000 1.099 265 Y CA -1.207 56.788 58.100 -0.174 0.000 1.408 265 Y CB -0.111 38.301 38.460 -0.081 0.000 1.247 265 Y HN 0.601 nan 8.280 nan 0.000 0.506 266 D N 2.188 122.365 120.400 -0.372 0.000 2.178 266 D HA -0.181 4.479 4.640 0.035 0.000 0.201 266 D C 1.951 177.964 176.300 -0.478 0.000 0.980 266 D CA 1.173 54.933 54.000 -0.400 0.000 0.842 266 D CB -0.508 40.173 40.800 -0.198 0.000 0.948 266 D HN 0.739 nan 8.370 nan 0.000 0.472 267 G N 0.383 108.760 108.800 -0.706 0.000 2.446 267 G HA2 -0.207 3.774 3.960 0.035 0.000 0.217 267 G HA3 -0.207 3.774 3.960 0.035 0.000 0.217 267 G C 0.903 175.374 174.900 -0.715 0.000 1.168 267 G CA 1.582 46.296 45.100 -0.643 0.000 0.771 267 G HN 0.439 nan 8.290 nan 0.000 0.551 268 S N -2.352 112.527 115.700 -1.368 0.000 3.109 268 S HA -0.228 4.263 4.470 0.035 0.000 0.632 268 S C 0.955 175.588 174.600 0.054 0.000 2.927 268 S CA 0.815 58.761 58.200 -0.423 0.000 3.233 268 S CB -1.390 61.767 63.200 -0.072 0.000 0.325 268 S HN 0.522 nan 8.310 nan 0.000 1.720 269 W N 2.029 123.419 121.300 0.150 0.000 2.402 269 W HA -0.160 4.520 4.660 0.034 0.000 0.286 269 W C 2.576 179.195 176.519 0.167 0.000 1.221 269 W CA 2.101 59.586 57.345 0.232 0.000 1.257 269 W CB -0.977 28.649 29.460 0.276 0.000 1.120 269 W HN 0.977 nan 8.180 nan 0.000 0.551 270 T N -2.151 112.496 114.554 0.155 0.000 2.849 270 T HA -0.276 4.095 4.350 0.035 0.000 0.270 270 T C 1.471 176.147 174.700 -0.041 0.000 1.066 270 T CA 1.756 63.892 62.100 0.060 0.000 1.130 270 T CB -0.284 68.633 68.868 0.081 0.000 0.864 270 T HN 0.365 nan 8.240 nan 0.000 0.481 271 E N -0.699 119.467 120.200 -0.056 0.000 2.065 271 E HA -0.004 4.367 4.350 0.035 0.000 0.191 271 E C 1.995 178.538 176.600 -0.095 0.000 0.960 271 E CA -0.056 56.314 56.400 -0.050 0.000 0.824 271 E CB -0.285 29.416 29.700 0.002 0.000 0.793 271 E HN 0.589 nan 8.360 nan 0.000 0.459 272 W N 1.575 122.722 121.300 -0.256 0.000 2.335 272 W HA -0.086 4.595 4.660 0.035 0.000 0.311 272 W C 1.729 177.792 176.519 -0.760 0.000 1.213 272 W CA 1.946 59.048 57.345 -0.405 0.000 1.274 272 W CB -0.355 28.892 29.460 -0.355 0.000 1.148 272 W HN 0.240 nan 8.180 nan 0.000 0.498 273 G N -0.209 107.919 108.800 -1.120 0.000 2.776 273 G HA2 -0.233 3.748 3.960 0.035 0.000 0.209 273 G HA3 -0.233 3.748 3.960 0.035 0.000 0.209 273 G C 0.928 175.564 174.900 -0.440 0.000 1.145 273 G CA 0.699 45.143 45.100 -1.093 0.000 0.791 273 G HN 0.403 nan 8.290 nan 0.000 0.530 274 N N -1.165 117.316 118.700 -0.366 0.000 2.166 274 N HA 0.262 5.023 4.740 0.035 0.000 0.213 274 N C 0.173 175.545 175.510 -0.231 0.000 1.222 274 N CA -0.396 52.525 53.050 -0.215 0.000 0.900 274 N CB 0.712 39.119 38.487 -0.133 0.000 1.055 274 N HN 0.122 nan 8.380 nan 0.000 0.515 275 L N 1.704 122.722 121.223 -0.341 0.000 2.426 275 L HA 0.200 4.561 4.340 0.035 0.000 0.271 275 L C 0.131 176.811 176.870 -0.317 0.000 1.169 275 L CA -0.347 54.287 54.840 -0.343 0.000 0.836 275 L CB 0.878 42.629 42.059 -0.514 0.000 1.112 275 L HN -0.127 nan 8.230 nan 0.000 0.465 276 V N 2.284 122.061 119.914 -0.229 0.000 2.530 276 V HA 0.233 4.374 4.120 0.035 0.000 0.282 276 V C 1.036 177.009 176.094 -0.201 0.000 1.048 276 V CA 0.624 62.815 62.300 -0.181 0.000 0.997 276 V CB 0.949 32.699 31.823 -0.122 0.000 0.987 276 V HN 1.076 nan 8.190 nan 0.000 0.477 277 G N 3.947 112.643 108.800 -0.173 0.000 2.273 277 G HA2 -0.150 3.831 3.960 0.035 0.000 0.280 277 G HA3 -0.150 3.831 3.960 0.035 0.000 0.280 277 G C -0.058 174.727 174.900 -0.191 0.000 1.047 277 G CA 0.348 45.359 45.100 -0.149 0.000 0.869 277 G HN 1.422 nan 8.290 nan 0.000 0.502 278 V N -2.600 117.130 119.914 -0.307 0.000 2.630 278 V HA 0.903 5.044 4.120 0.035 0.000 0.305 278 V C -1.305 174.704 176.094 -0.143 0.000 1.046 278 V CA -2.528 59.542 62.300 -0.383 0.000 0.934 278 V CB 1.778 32.949 31.823 -1.087 0.000 1.003 278 V HN 0.202 nan 8.190 nan 0.000 0.451 279 P HA 0.444 nan 4.420 nan 0.000 0.268 279 P C -0.862 176.653 177.300 0.358 0.000 1.204 279 P CA 0.175 63.397 63.100 0.203 0.000 0.768 279 P CB 0.928 32.761 31.700 0.222 0.000 0.842 280 I N 1.308 122.019 120.570 0.235 0.000 2.656 280 I HA 0.507 4.698 4.170 0.035 0.000 0.292 280 I C -0.404 175.761 176.117 0.081 0.000 1.144 280 I CA -1.017 60.447 61.300 0.274 0.000 1.038 280 I CB 2.343 40.518 38.000 0.291 0.000 1.244 280 I HN 0.351 nan 8.210 nan 0.000 0.420 281 A N 6.278 129.045 122.820 -0.088 0.000 2.337 281 A HA 0.816 5.157 4.320 0.035 0.000 0.329 281 A C -0.773 176.478 177.584 -0.554 0.000 1.146 281 A CA -0.612 51.242 52.037 -0.305 0.000 0.800 281 A CB 1.327 20.122 19.000 -0.342 0.000 1.220 281 A HN 0.711 nan 8.150 nan 0.000 0.472 282 K N 0.513 120.735 120.400 -0.298 0.000 2.306 282 K HA 0.767 5.108 4.320 0.035 0.000 0.236 282 K C 0.499 177.035 176.600 -0.107 0.000 1.013 282 K CA -0.038 56.120 56.287 -0.215 0.000 0.857 282 K CB 1.929 34.381 32.500 -0.081 0.000 1.214 282 K HN 1.626 nan 8.250 nan 0.000 0.449 283 G N 1.145 109.918 108.800 -0.044 0.000 2.542 283 G HA2 -0.249 3.732 3.960 0.035 0.000 0.235 283 G HA3 -0.249 3.732 3.960 0.035 0.000 0.235 283 G C -0.876 174.078 174.900 0.089 0.000 1.286 283 G CA -0.210 44.908 45.100 0.030 0.000 0.904 283 G HN 0.554 nan 8.290 nan 0.000 0.577 284 E N 0.395 120.677 120.200 0.137 0.000 2.227 284 E HA 0.734 5.104 4.350 0.035 0.000 0.268 284 E C 0.202 176.929 176.600 0.212 0.000 0.990 284 E CA -0.343 56.187 56.400 0.217 0.000 0.856 284 E CB 1.235 31.034 29.700 0.166 0.000 1.159 284 E HN 0.552 nan 8.360 nan 0.000 0.401 285 E N 0.000 120.349 120.200 0.249 0.000 2.725 285 E HA 0.000 4.371 4.350 0.035 0.000 0.291 285 E CA 0.000 56.515 56.400 0.191 0.000 0.976 285 E CB 0.000 29.838 29.700 0.231 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440