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 2asj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 I N 1.574 122.178 120.570 0.057 0.000 2.533 2 I HA 0.627 4.772 4.170 -0.041 0.000 0.290 2 I C -0.689 175.519 176.117 0.152 0.000 1.056 2 I CA -0.973 60.404 61.300 0.130 0.000 1.057 2 I CB 2.646 40.699 38.000 0.089 0.000 1.240 2 I HN -0.069 nan 8.210 nan 0.000 0.423 3 V N 6.515 126.551 119.914 0.203 0.000 2.628 3 V HA 0.513 4.609 4.120 -0.041 0.000 0.306 3 V C -0.557 175.670 176.094 0.220 0.000 1.045 3 V CA -0.740 61.688 62.300 0.213 0.000 0.905 3 V CB 2.107 34.077 31.823 0.245 0.000 0.997 3 V HN 0.503 nan 8.190 nan 0.000 0.436 4 L N 4.840 126.185 121.223 0.204 0.000 2.342 4 L HA 0.608 4.924 4.340 -0.041 0.000 0.276 4 L C -1.261 175.704 176.870 0.159 0.000 0.997 4 L CA -0.444 54.488 54.840 0.153 0.000 0.838 4 L CB 1.120 43.227 42.059 0.080 0.000 1.224 4 L HN 0.683 nan 8.230 nan 0.000 0.416 5 F N 5.821 125.754 119.950 -0.027 0.000 2.436 5 F HA 0.675 5.124 4.527 -0.130 0.000 0.340 5 F C -1.028 174.652 175.800 -0.199 0.000 1.113 5 F CA -0.546 57.334 58.000 -0.200 0.000 1.022 5 F CB 1.487 40.320 39.000 -0.278 0.000 1.128 5 F HN 0.066 nan 8.300 nan 0.000 0.466 6 V N 5.063 124.350 119.914 -1.046 0.000 2.444 6 V HA 0.298 4.393 4.120 -0.041 0.000 0.294 6 V C -1.258 174.163 176.094 -1.121 0.000 1.022 6 V CA -0.674 61.146 62.300 -0.800 0.000 0.850 6 V CB 1.542 33.155 31.823 -0.349 0.000 0.992 6 V HN 0.748 nan 8.190 nan 0.000 0.426 7 D N 3.852 123.813 120.400 -0.731 0.000 2.492 7 D HA 0.509 5.125 4.640 -0.041 0.000 0.248 7 D C -0.738 175.473 176.300 -0.148 0.000 1.101 7 D CA -0.435 53.236 54.000 -0.547 0.000 0.840 7 D CB 0.990 41.629 40.800 -0.267 0.000 1.209 7 D HN 0.207 nan 8.370 nan 0.000 0.524 8 F N 2.302 122.059 119.950 -0.322 0.000 2.506 8 F HA 0.195 4.731 4.527 0.014 0.000 0.371 8 F C 0.863 176.596 175.800 -0.112 0.000 1.078 8 F CA -0.909 56.931 58.000 -0.267 0.000 1.195 8 F CB -0.086 38.592 39.000 -0.537 0.000 1.099 8 F HN 0.243 nan 8.300 nan 0.000 0.548 9 D N 4.355 124.821 120.400 0.110 0.000 2.434 9 D HA -0.036 4.579 4.640 -0.041 0.000 0.252 9 D C 0.576 176.831 176.300 -0.075 0.000 1.185 9 D CA 0.198 54.292 54.000 0.157 0.000 0.886 9 D CB 0.056 41.013 40.800 0.261 0.000 1.148 9 D HN 0.685 nan 8.370 nan 0.000 0.483 10 Y N 0.249 120.621 120.300 0.119 0.000 2.973 10 Y HA -0.359 4.158 4.550 -0.054 0.000 0.210 10 Y C 0.630 176.556 175.900 0.043 0.000 1.191 10 Y CA -0.373 57.712 58.100 -0.023 0.000 0.991 10 Y CB -2.485 35.885 38.460 -0.150 0.000 1.231 10 Y HN 0.304 nan 8.280 nan 0.000 0.504 11 F N 1.421 121.253 119.950 -0.198 0.000 2.043 11 F HA -0.276 4.221 4.527 -0.050 0.000 0.297 11 F C 2.162 177.863 175.800 -0.165 0.000 1.121 11 F CA 1.990 59.887 58.000 -0.172 0.000 1.199 11 F CB -0.752 38.227 39.000 -0.036 0.000 0.968 11 F HN 0.359 nan 8.300 nan 0.000 0.478 12 Y N 0.500 120.470 120.300 -0.549 0.000 2.081 12 Y HA -0.166 4.399 4.550 0.025 0.000 0.280 12 Y C 2.756 178.287 175.900 -0.615 0.000 1.163 12 Y CA 0.855 58.344 58.100 -1.018 0.000 1.135 12 Y CB -1.877 36.162 38.460 -0.701 0.000 0.970 12 Y HN 0.174 nan 8.280 nan 0.000 0.498 13 A N -0.419 122.353 122.820 -0.080 0.000 2.070 13 A HA -0.237 4.059 4.320 -0.041 0.000 0.220 13 A C 2.281 179.895 177.584 0.049 0.000 1.159 13 A CA 1.736 53.803 52.037 0.050 0.000 0.656 13 A CB -0.697 18.415 19.000 0.186 0.000 0.800 13 A HN 0.586 nan 8.150 nan 0.000 0.453 14 Q N -0.563 119.151 119.800 -0.144 0.000 2.089 14 Q HA -0.046 4.269 4.340 -0.041 0.000 0.195 14 Q C 1.844 177.757 176.000 -0.144 0.000 0.963 14 Q CA 1.370 57.047 55.803 -0.211 0.000 0.834 14 Q CB -0.145 28.264 28.738 -0.548 0.000 0.906 14 Q HN 0.319 nan 8.270 nan 0.000 0.452 15 V N 1.848 121.610 119.914 -0.252 0.000 2.282 15 V HA -0.300 3.795 4.120 -0.041 0.000 0.249 15 V C 2.284 178.362 176.094 -0.025 0.000 1.057 15 V CA 2.151 64.359 62.300 -0.153 0.000 1.032 15 V CB -0.671 31.027 31.823 -0.208 0.000 0.645 15 V HN 0.418 nan 8.190 nan 0.000 0.447 16 E N 0.064 120.265 120.200 0.001 0.000 2.085 16 E HA -0.240 4.085 4.350 -0.041 0.000 0.194 16 E C 2.219 178.844 176.600 0.041 0.000 0.994 16 E CA 1.480 57.914 56.400 0.058 0.000 0.801 16 E CB -0.331 29.416 29.700 0.078 0.000 0.743 16 E HN 0.718 nan 8.360 nan 0.000 0.453 17 E N 0.200 120.426 120.200 0.042 0.000 2.153 17 E HA -0.109 4.217 4.350 -0.041 0.000 0.194 17 E C 2.171 178.794 176.600 0.038 0.000 0.988 17 E CA 0.852 57.285 56.400 0.055 0.000 0.811 17 E CB 0.108 29.869 29.700 0.101 0.000 0.746 17 E HN 0.043 nan 8.360 nan 0.000 0.466 18 V N 0.915 120.841 119.914 0.020 0.000 2.407 18 V HA -0.188 3.907 4.120 -0.041 0.000 0.245 18 V C 2.079 178.182 176.094 0.015 0.000 1.041 18 V CA 0.998 63.306 62.300 0.013 0.000 1.040 18 V CB -0.175 31.648 31.823 -0.001 0.000 0.671 18 V HN 0.200 nan 8.190 nan 0.000 0.455 19 L N 0.117 121.350 121.223 0.018 0.000 2.141 19 L HA 0.065 4.380 4.340 -0.041 0.000 0.209 19 L C 1.178 178.059 176.870 0.018 0.000 1.094 19 L CA 1.557 56.407 54.840 0.017 0.000 0.763 19 L CB -0.608 41.464 42.059 0.021 0.000 0.908 19 L HN 0.371 nan 8.230 nan 0.000 0.437 20 N N -0.450 118.264 118.700 0.023 0.000 2.716 20 N HA 0.190 4.906 4.740 -0.041 0.000 0.253 20 N C -2.218 173.307 175.510 0.025 0.000 1.170 20 N CA -1.357 51.706 53.050 0.022 0.000 0.807 20 N CB 1.461 39.963 38.487 0.026 0.000 1.183 20 N HN -0.056 nan 8.380 nan 0.000 0.524 21 P HA 0.035 nan 4.420 nan 0.000 0.242 21 P C 0.699 178.012 177.300 0.023 0.000 1.197 21 P CA 0.354 63.469 63.100 0.024 0.000 0.765 21 P CB 0.361 32.074 31.700 0.020 0.000 0.936 22 S N -0.565 115.147 115.700 0.021 0.000 2.595 22 S HA 0.024 4.469 4.470 -0.041 0.000 0.235 22 S C 1.268 175.880 174.600 0.019 0.000 0.974 22 S CA 0.503 58.714 58.200 0.018 0.000 0.942 22 S CB -0.424 62.786 63.200 0.016 0.000 0.766 22 S HN 0.059 nan 8.310 nan 0.000 0.536 23 L N 0.057 121.294 121.223 0.024 0.000 2.781 23 L HA 0.400 4.715 4.340 -0.041 0.000 0.245 23 L C 0.690 177.577 176.870 0.028 0.000 1.118 23 L CA 0.481 55.335 54.840 0.024 0.000 0.918 23 L CB -0.118 41.959 42.059 0.030 0.000 1.246 23 L HN -0.026 nan 8.230 nan 0.000 0.526 24 K N -0.496 119.925 120.400 0.035 0.000 2.168 24 K HA 0.389 4.684 4.320 -0.041 0.000 0.258 24 K C 1.146 177.766 176.600 0.034 0.000 1.010 24 K CA 0.709 57.024 56.287 0.046 0.000 0.929 24 K CB 0.440 32.972 32.500 0.054 0.000 0.998 24 K HN 0.174 nan 8.250 nan 0.000 0.479 25 G N 1.868 110.690 108.800 0.037 0.000 2.186 25 G HA2 -0.317 3.618 3.960 -0.041 0.000 0.266 25 G HA3 -0.317 3.618 3.960 -0.041 0.000 0.266 25 G C -0.428 174.480 174.900 0.014 0.000 0.982 25 G CA 0.934 46.048 45.100 0.024 0.000 0.670 25 G HN 0.535 nan 8.290 nan 0.000 0.533 26 K N 0.614 121.018 120.400 0.008 0.000 2.281 26 K HA 0.570 4.866 4.320 -0.041 0.000 0.242 26 K C -2.643 173.942 176.600 -0.025 0.000 0.971 26 K CA -2.284 53.998 56.287 -0.008 0.000 0.834 26 K CB 2.288 34.782 32.500 -0.009 0.000 1.181 26 K HN -0.052 nan 8.250 nan 0.000 0.435 27 P HA 0.058 nan 4.420 nan 0.000 0.271 27 P C -0.845 176.381 177.300 -0.123 0.000 1.233 27 P CA -0.164 62.887 63.100 -0.082 0.000 0.764 27 P CB 0.651 32.289 31.700 -0.103 0.000 0.825 28 V N 5.288 125.133 119.914 -0.114 0.000 2.483 28 V HA 0.236 4.332 4.120 -0.041 0.000 0.297 28 V C 0.029 176.047 176.094 -0.128 0.000 1.027 28 V CA -0.676 61.559 62.300 -0.107 0.000 0.855 28 V CB 2.371 34.183 31.823 -0.018 0.000 0.995 28 V HN 0.237 nan 8.190 nan 0.000 0.424 29 V N 5.882 125.676 119.914 -0.200 0.000 2.350 29 V HA 0.389 4.485 4.120 -0.041 0.000 0.285 29 V C -0.056 176.029 176.094 -0.015 0.000 1.014 29 V CA -0.673 61.533 62.300 -0.157 0.000 0.831 29 V CB 1.814 33.435 31.823 -0.338 0.000 1.000 29 V HN 0.589 nan 8.190 nan 0.000 0.433 30 V N 4.461 124.398 119.914 0.038 0.000 2.432 30 V HA 0.295 4.390 4.120 -0.041 0.000 0.271 30 V C 0.216 176.353 176.094 0.071 0.000 1.046 30 V CA -0.069 62.293 62.300 0.103 0.000 0.945 30 V CB 0.958 32.877 31.823 0.160 0.000 0.992 30 V HN 0.988 nan 8.190 nan 0.000 0.471 31 C N 4.484 123.802 119.300 0.031 0.000 2.614 31 C HA 0.671 5.106 4.460 -0.041 0.000 0.320 31 C C 0.121 175.005 174.990 -0.175 0.000 1.200 31 C CA -0.830 58.078 59.018 -0.183 0.000 1.700 31 C CB 1.811 29.197 27.740 -0.590 0.000 2.275 31 C HN 0.592 nan 8.230 nan 0.000 0.492 32 V N 2.488 122.270 119.914 -0.220 0.000 2.328 32 V HA 0.321 4.417 4.120 -0.041 0.000 0.278 32 V C -0.672 175.270 176.094 -0.253 0.000 1.021 32 V CA -0.079 62.147 62.300 -0.122 0.000 0.838 32 V CB 0.228 32.032 31.823 -0.031 0.000 0.999 32 V HN 0.695 nan 8.190 nan 0.000 0.447 33 F N 3.881 123.819 119.950 -0.021 0.000 2.404 33 F HA 0.201 4.705 4.527 -0.037 0.000 0.359 33 F C 1.864 177.622 175.800 -0.071 0.000 1.134 33 F CA 0.098 58.060 58.000 -0.063 0.000 1.160 33 F CB 1.357 40.320 39.000 -0.062 0.000 1.186 33 F HN 0.659 nan 8.300 nan 0.000 0.526 34 S N 2.471 118.178 115.700 0.012 0.000 2.368 34 S HA -0.095 4.351 4.470 -0.041 0.000 0.226 34 S C 1.840 176.449 174.600 0.016 0.000 1.044 34 S CA 1.481 59.674 58.200 -0.012 0.000 1.062 34 S CB -0.562 62.597 63.200 -0.068 0.000 0.931 34 S HN 1.164 nan 8.310 nan 0.000 0.440 35 G N 0.608 109.406 108.800 -0.003 0.000 2.624 35 G HA2 -0.130 3.805 3.960 -0.041 0.000 0.190 35 G HA3 -0.130 3.805 3.960 -0.041 0.000 0.190 35 G C 0.875 175.780 174.900 0.009 0.000 1.008 35 G CA 0.187 45.299 45.100 0.020 0.000 0.731 35 G HN 0.434 nan 8.290 nan 0.000 0.478 36 R N 0.019 120.509 120.500 -0.018 0.000 2.277 36 R HA 0.263 4.579 4.340 -0.041 0.000 0.199 36 R C 1.830 178.184 176.300 0.090 0.000 1.020 36 R CA 1.745 57.880 56.100 0.058 0.000 0.911 36 R CB -0.796 29.593 30.300 0.148 0.000 0.725 36 R HN 0.530 nan 8.270 nan 0.000 0.483 37 F N 0.058 120.027 119.950 0.033 0.000 2.390 37 F HA 0.374 4.877 4.527 -0.040 0.000 0.314 37 F C 0.328 176.152 175.800 0.040 0.000 1.012 37 F CA -1.026 56.990 58.000 0.027 0.000 1.122 37 F CB -0.158 38.852 39.000 0.017 0.000 1.829 37 F HN -0.009 nan 8.300 nan 0.000 0.557 38 E N 0.307 120.647 120.200 0.234 0.000 2.229 38 E HA 0.119 4.444 4.350 -0.041 0.000 0.283 38 E C -0.975 175.657 176.600 0.054 0.000 1.030 38 E CA 0.023 56.482 56.400 0.098 0.000 0.836 38 E CB 0.317 30.092 29.700 0.125 0.000 1.068 38 E HN 0.720 nan 8.360 nan 0.000 0.401 39 D N 1.379 121.776 120.400 -0.006 0.000 2.876 39 D HA -0.178 4.438 4.640 -0.041 0.000 0.196 39 D C -0.230 175.920 176.300 -0.250 0.000 1.014 39 D CA 1.317 55.303 54.000 -0.023 0.000 1.012 39 D CB -1.596 39.221 40.800 0.029 0.000 1.080 39 D HN 0.504 nan 8.370 nan 0.000 0.438 40 S N 0.071 115.390 115.700 -0.634 0.000 2.596 40 S HA 0.430 4.876 4.470 -0.041 0.000 0.298 40 S C 0.907 175.317 174.600 -0.317 0.000 1.255 40 S CA 0.761 58.458 58.200 -0.839 0.000 1.083 40 S CB 1.405 64.035 63.200 -0.950 0.000 0.837 40 S HN 1.108 nan 8.310 nan 0.000 0.499 41 G N 1.632 110.283 108.800 -0.249 0.000 2.346 41 G HA2 0.537 4.473 3.960 -0.041 0.000 0.294 41 G HA3 0.537 4.473 3.960 -0.041 0.000 0.294 41 G C -0.919 173.882 174.900 -0.166 0.000 1.294 41 G CA -0.346 44.641 45.100 -0.189 0.000 0.962 41 G HN 1.785 nan 8.290 nan 0.000 0.508 42 A N -1.267 121.456 122.820 -0.162 0.000 2.498 42 A HA 0.863 5.158 4.320 -0.041 0.000 0.298 42 A C -0.135 177.381 177.584 -0.114 0.000 1.075 42 A CA -0.217 51.756 52.037 -0.108 0.000 0.714 42 A CB 1.775 20.743 19.000 -0.053 0.000 1.299 42 A HN 1.914 nan 8.150 nan 0.000 0.407 43 V N 1.478 121.354 119.914 -0.063 0.000 2.585 43 V HA 0.310 4.406 4.120 -0.041 0.000 0.296 43 V C 1.326 177.417 176.094 -0.005 0.000 1.035 43 V CA 1.084 63.366 62.300 -0.030 0.000 1.084 43 V CB 0.737 32.559 31.823 -0.002 0.000 0.953 43 V HN 1.195 nan 8.190 nan 0.000 0.483 44 A N 4.099 126.938 122.820 0.031 0.000 2.035 44 A HA 0.423 4.719 4.320 -0.041 0.000 0.208 44 A C 0.895 178.515 177.584 0.061 0.000 1.206 44 A CA 0.605 52.695 52.037 0.088 0.000 0.773 44 A CB 0.425 19.543 19.000 0.197 0.000 0.878 44 A HN 0.734 nan 8.150 nan 0.000 0.469 45 T N -1.514 113.071 114.554 0.051 0.000 2.830 45 T HA 0.618 4.943 4.350 -0.041 0.000 0.322 45 T C -1.516 173.173 174.700 -0.018 0.000 1.501 45 T CA 0.179 62.268 62.100 -0.019 0.000 1.036 45 T CB 1.772 70.592 68.868 -0.080 0.000 1.379 45 T HN 1.056 nan 8.240 nan 0.000 0.493 46 A N 2.419 125.202 122.820 -0.063 0.000 2.517 46 A HA 0.720 5.016 4.320 -0.041 0.000 0.297 46 A C -0.390 177.091 177.584 -0.171 0.000 1.050 46 A CA -1.019 50.965 52.037 -0.088 0.000 0.694 46 A CB 0.988 19.933 19.000 -0.091 0.000 1.277 46 A HN 0.880 nan 8.150 nan 0.000 0.400 47 N N 0.565 119.170 118.700 -0.159 0.000 2.288 47 N HA 0.123 4.838 4.740 -0.041 0.000 0.237 47 N C 0.196 175.459 175.510 -0.413 0.000 1.311 47 N CA 0.292 53.106 53.050 -0.393 0.000 0.909 47 N CB -0.102 38.214 38.487 -0.286 0.000 1.167 47 N HN 0.570 nan 8.380 nan 0.000 0.476 48 Y N -1.586 118.466 120.300 -0.413 0.000 2.571 48 Y HA 0.030 4.552 4.550 -0.048 0.000 0.294 48 Y C 1.719 177.553 175.900 -0.109 0.000 1.141 48 Y CA 0.597 58.564 58.100 -0.221 0.000 1.308 48 Y CB -0.093 38.231 38.460 -0.227 0.000 1.002 48 Y HN 0.569 nan 8.280 nan 0.000 0.551 49 E N 0.193 120.404 120.200 0.019 0.000 2.107 49 E HA -0.111 4.214 4.350 -0.041 0.000 0.191 49 E C 2.266 178.943 176.600 0.128 0.000 0.982 49 E CA 1.113 57.561 56.400 0.080 0.000 0.809 49 E CB -0.263 29.456 29.700 0.032 0.000 0.756 49 E HN 0.390 nan 8.360 nan 0.000 0.459 50 A N 0.253 123.088 122.820 0.025 0.000 2.072 50 A HA -0.006 4.289 4.320 -0.041 0.000 0.216 50 A C 1.877 179.505 177.584 0.074 0.000 1.156 50 A CA 0.673 52.727 52.037 0.028 0.000 0.701 50 A CB -0.028 18.931 19.000 -0.069 0.000 0.816 50 A HN 0.028 nan 8.150 nan 0.000 0.458 51 R N -0.466 120.048 120.500 0.023 0.000 2.112 51 R HA 0.058 4.373 4.340 -0.041 0.000 0.216 51 R C 1.737 178.049 176.300 0.020 0.000 1.080 51 R CA 0.571 56.669 56.100 -0.003 0.000 0.996 51 R CB -0.136 30.110 30.300 -0.089 0.000 0.902 51 R HN 0.225 nan 8.270 nan 0.000 0.449 52 K N 0.456 120.860 120.400 0.006 0.000 2.127 52 K HA -0.165 4.131 4.320 -0.041 0.000 0.208 52 K C 1.196 177.612 176.600 -0.306 0.000 1.047 52 K CA 1.551 57.723 56.287 -0.192 0.000 0.927 52 K CB -0.152 32.142 32.500 -0.343 0.000 0.716 52 K HN 0.214 nan 8.250 nan 0.000 0.450 53 F N -0.436 119.511 119.950 -0.005 0.000 2.668 53 F HA 0.229 4.730 4.527 -0.043 0.000 0.297 53 F C 1.333 177.133 175.800 -0.000 0.000 1.124 53 F CA 0.171 58.171 58.000 -0.001 0.000 1.353 53 F CB 0.529 39.531 39.000 0.002 0.000 0.992 53 F HN 0.159 nan 8.300 nan 0.000 0.524 54 G N -0.045 108.825 108.800 0.117 0.000 2.175 54 G HA2 -0.267 3.668 3.960 -0.041 0.000 0.244 54 G HA3 -0.267 3.668 3.960 -0.041 0.000 0.244 54 G C 0.064 175.001 174.900 0.062 0.000 0.982 54 G CA -0.066 45.076 45.100 0.069 0.000 0.641 54 G HN 0.124 nan 8.290 nan 0.000 0.527 55 V N 3.220 123.180 119.914 0.077 0.000 2.364 55 V HA 0.486 4.581 4.120 -0.041 0.000 0.252 55 V C 0.714 176.812 176.094 0.007 0.000 1.075 55 V CA 0.982 63.311 62.300 0.048 0.000 1.033 55 V CB 0.411 32.264 31.823 0.050 0.000 1.116 55 V HN 0.704 nan 8.190 nan 0.000 0.488 56 K N 3.698 124.097 120.400 -0.002 0.000 2.495 56 K HA 0.857 5.153 4.320 -0.041 0.000 0.268 56 K C -0.449 176.137 176.600 -0.023 0.000 1.008 56 K CA -0.881 55.388 56.287 -0.030 0.000 0.882 56 K CB 2.184 34.663 32.500 -0.033 0.000 1.443 56 K HN 0.397 nan 8.250 nan 0.000 0.447 57 A N 0.128 122.926 122.820 -0.036 0.000 2.548 57 A HA 0.430 4.726 4.320 -0.041 0.000 0.247 57 A C 1.112 178.685 177.584 -0.018 0.000 1.067 57 A CA 1.276 53.297 52.037 -0.027 0.000 0.757 57 A CB -1.135 17.840 19.000 -0.042 0.000 0.996 57 A HN 1.324 nan 8.150 nan 0.000 0.504 58 G N 1.786 110.580 108.800 -0.011 0.000 2.561 58 G HA2 -0.193 3.742 3.960 -0.041 0.000 0.203 58 G HA3 -0.193 3.742 3.960 -0.041 0.000 0.203 58 G C 0.538 175.434 174.900 -0.007 0.000 1.101 58 G CA 0.009 45.104 45.100 -0.009 0.000 0.711 58 G HN 1.906 nan 8.290 nan 0.000 0.511 59 I N 1.898 122.465 120.570 -0.004 0.000 2.993 59 I HA 0.527 4.673 4.170 -0.041 0.000 0.286 59 I C -1.712 174.403 176.117 -0.004 0.000 1.215 59 I CA -1.436 59.865 61.300 0.003 0.000 1.393 59 I CB 0.463 38.471 38.000 0.013 0.000 1.371 59 I HN 0.151 nan 8.210 nan 0.000 0.602 60 P HA 0.255 nan 4.420 nan 0.000 0.276 60 P C 0.592 177.881 177.300 -0.018 0.000 1.252 60 P CA -0.265 62.828 63.100 -0.013 0.000 0.802 60 P CB 1.177 32.883 31.700 0.011 0.000 1.035 61 I N 0.663 121.197 120.570 -0.060 0.000 2.315 61 I HA -0.159 3.986 4.170 -0.041 0.000 0.248 61 I C 2.396 178.479 176.117 -0.056 0.000 1.117 61 I CA 1.155 62.407 61.300 -0.079 0.000 1.404 61 I CB -0.387 37.505 38.000 -0.181 0.000 1.071 61 I HN 0.135 nan 8.210 nan 0.000 0.419 62 V N 0.693 120.596 119.914 -0.019 0.000 2.913 62 V HA -0.184 3.912 4.120 -0.041 0.000 0.260 62 V C 2.142 178.247 176.094 0.017 0.000 1.098 62 V CA 1.830 64.136 62.300 0.011 0.000 1.121 62 V CB -0.381 31.488 31.823 0.077 0.000 0.714 62 V HN 0.411 nan 8.190 nan 0.000 0.487 63 E N -0.374 119.840 120.200 0.023 0.000 2.216 63 E HA 0.056 4.381 4.350 -0.041 0.000 0.192 63 E C 2.255 178.883 176.600 0.047 0.000 0.973 63 E CA 0.877 57.296 56.400 0.032 0.000 0.851 63 E CB -0.050 29.668 29.700 0.030 0.000 0.804 63 E HN 0.652 nan 8.360 nan 0.000 0.477 64 A N 1.731 124.588 122.820 0.062 0.000 1.902 64 A HA -0.192 4.103 4.320 -0.041 0.000 0.217 64 A C 2.034 179.712 177.584 0.157 0.000 1.181 64 A CA 1.427 53.540 52.037 0.126 0.000 0.623 64 A CB -0.258 18.861 19.000 0.198 0.000 0.818 64 A HN -0.004 nan 8.150 nan 0.000 0.443 65 K N -0.066 120.371 120.400 0.063 0.000 2.288 65 K HA -0.097 4.198 4.320 -0.041 0.000 0.201 65 K C 1.990 178.605 176.600 0.025 0.000 1.048 65 K CA 1.380 57.668 56.287 0.002 0.000 0.956 65 K CB -0.042 32.320 32.500 -0.229 0.000 0.746 65 K HN 0.650 nan 8.250 nan 0.000 0.461 66 K N -0.162 120.253 120.400 0.025 0.000 2.305 66 K HA -0.037 4.258 4.320 -0.041 0.000 0.199 66 K C 1.643 178.264 176.600 0.034 0.000 1.047 66 K CA 0.771 57.073 56.287 0.024 0.000 0.976 66 K CB 0.107 32.619 32.500 0.020 0.000 0.765 66 K HN -0.008 nan 8.250 nan 0.000 0.474 67 I N 0.838 121.438 120.570 0.051 0.000 3.226 67 I HA 0.177 4.322 4.170 -0.041 0.000 0.277 67 I C -0.147 175.992 176.117 0.038 0.000 1.243 67 I CA 0.443 61.776 61.300 0.056 0.000 1.459 67 I CB 0.553 38.597 38.000 0.073 0.000 1.093 67 I HN 0.146 nan 8.210 nan 0.000 0.453 68 L N 1.486 122.740 121.223 0.053 0.000 2.673 68 L HA 0.237 4.552 4.340 -0.041 0.000 0.255 68 L C -2.086 174.856 176.870 0.120 0.000 1.015 68 L CA -1.202 53.655 54.840 0.029 0.000 0.930 68 L CB 1.566 43.624 42.059 -0.001 0.000 1.185 68 L HN -0.144 nan 8.230 nan 0.000 0.457 69 P HA -0.114 nan 4.420 nan 0.000 0.206 69 P C 0.763 178.166 177.300 0.172 0.000 1.085 69 P CA 1.039 64.200 63.100 0.101 0.000 0.746 69 P CB 0.481 32.205 31.700 0.040 0.000 0.586 70 N N -1.898 116.857 118.700 0.091 0.000 2.978 70 N HA -0.291 4.425 4.740 -0.041 0.000 0.217 70 N C 0.628 176.164 175.510 0.045 0.000 0.185 70 N CA 1.943 55.017 53.050 0.040 0.000 3.809 70 N CB -1.890 36.580 38.487 -0.028 0.000 0.981 70 N HN 0.436 nan 8.380 nan 0.000 0.263 71 A N -0.203 122.640 122.820 0.039 0.000 2.256 71 A HA 0.513 4.809 4.320 -0.041 0.000 0.276 71 A C -0.003 177.499 177.584 -0.137 0.000 1.259 71 A CA 0.363 52.319 52.037 -0.136 0.000 0.813 71 A CB 0.475 19.259 19.000 -0.360 0.000 1.200 71 A HN 0.293 nan 8.150 nan 0.000 0.506 72 V N 0.659 120.414 119.914 -0.265 0.000 2.275 72 V HA 0.253 4.349 4.120 -0.041 0.000 0.272 72 V C -1.327 174.638 176.094 -0.215 0.000 1.028 72 V CA -0.145 62.080 62.300 -0.125 0.000 0.810 72 V CB -0.456 31.335 31.823 -0.054 0.000 1.043 72 V HN 0.595 nan 8.190 nan 0.000 0.453 73 Y N 5.136 125.481 120.300 0.075 0.000 2.316 73 Y HA 0.646 5.171 4.550 -0.040 0.000 0.331 73 Y C 0.143 176.140 175.900 0.162 0.000 1.083 73 Y CA -0.477 57.694 58.100 0.119 0.000 1.206 73 Y CB 1.012 39.566 38.460 0.156 0.000 1.195 73 Y HN 0.420 nan 8.280 nan 0.000 0.497 74 L N 6.139 127.534 121.223 0.287 0.000 2.436 74 L HA 0.461 4.776 4.340 -0.041 0.000 0.268 74 L C -2.515 174.544 176.870 0.315 0.000 0.974 74 L CA -2.451 52.534 54.840 0.241 0.000 0.826 74 L CB 2.536 44.683 42.059 0.146 0.000 1.291 74 L HN 0.414 nan 8.230 nan 0.000 0.406 75 P HA 0.009 nan 4.420 nan 0.000 0.267 75 P C -0.365 177.035 177.300 0.167 0.000 1.205 75 P CA -0.306 62.984 63.100 0.316 0.000 0.765 75 P CB 0.808 32.595 31.700 0.145 0.000 0.828 76 M N 4.386 124.077 119.600 0.151 0.000 2.252 76 M HA 0.024 4.480 4.480 -0.041 0.000 0.321 76 M C 0.235 176.458 176.300 -0.127 0.000 1.070 76 M CA 1.130 56.473 55.300 0.073 0.000 1.143 76 M CB 0.345 32.989 32.600 0.072 0.000 1.498 76 M HN 0.249 nan 8.290 nan 0.000 0.445 77 R N 3.131 123.339 120.500 -0.487 0.000 2.701 77 R HA 0.127 4.443 4.340 -0.041 0.000 0.281 77 R C 0.339 176.079 176.300 -0.934 0.000 1.367 77 R CA -0.284 55.392 56.100 -0.706 0.000 1.510 77 R CB 0.226 30.075 30.300 -0.752 0.000 1.306 77 R HN 0.839 nan 8.270 nan 0.000 0.682 78 K N 1.310 121.404 120.400 -0.510 0.000 2.228 78 K HA -0.234 4.062 4.320 -0.041 0.000 0.205 78 K C 0.924 177.417 176.600 -0.179 0.000 1.045 78 K CA 1.988 58.102 56.287 -0.289 0.000 0.931 78 K CB 0.404 32.858 32.500 -0.077 0.000 0.727 78 K HN 0.281 nan 8.250 nan 0.000 0.458 79 E N -0.272 119.815 120.200 -0.188 0.000 2.028 79 E HA -0.160 4.166 4.350 -0.041 0.000 0.191 79 E C 1.906 178.445 176.600 -0.103 0.000 0.988 79 E CA 1.320 57.669 56.400 -0.084 0.000 0.799 79 E CB -0.516 29.149 29.700 -0.058 0.000 0.755 79 E HN -0.005 nan 8.360 nan 0.000 0.447 80 V N 0.755 120.523 119.914 -0.243 0.000 2.332 80 V HA -0.279 3.816 4.120 -0.041 0.000 0.248 80 V C 2.031 178.101 176.094 -0.041 0.000 1.055 80 V CA 1.810 63.998 62.300 -0.186 0.000 1.038 80 V CB -0.697 30.956 31.823 -0.283 0.000 0.651 80 V HN 0.231 nan 8.190 nan 0.000 0.450 81 Y N 0.432 120.673 120.300 -0.098 0.000 2.145 81 Y HA -0.226 4.307 4.550 -0.027 0.000 0.286 81 Y C 2.632 178.638 175.900 0.177 0.000 1.145 81 Y CA 1.403 59.451 58.100 -0.086 0.000 1.148 81 Y CB -1.326 36.990 38.460 -0.240 0.000 0.981 81 Y HN 0.291 nan 8.280 nan 0.000 0.507 82 Q N 0.633 120.608 119.800 0.292 0.000 2.135 82 Q HA -0.229 4.087 4.340 -0.041 0.000 0.204 82 Q C 1.997 178.120 176.000 0.205 0.000 0.981 82 Q CA 1.955 57.913 55.803 0.259 0.000 0.856 82 Q CB -0.226 28.611 28.738 0.166 0.000 0.902 82 Q HN 0.558 nan 8.270 nan 0.000 0.425 83 Q N -0.879 119.007 119.800 0.143 0.000 2.002 83 Q HA -0.157 4.158 4.340 -0.041 0.000 0.204 83 Q C 2.126 178.208 176.000 0.137 0.000 0.988 83 Q CA 2.252 58.120 55.803 0.108 0.000 0.843 83 Q CB -0.254 28.522 28.738 0.063 0.000 0.908 83 Q HN 0.307 nan 8.270 nan 0.000 0.420 84 V N 0.335 120.356 119.914 0.179 0.000 2.282 84 V HA -0.314 3.782 4.120 -0.041 0.000 0.249 84 V C 2.322 178.542 176.094 0.209 0.000 1.057 84 V CA 1.955 64.368 62.300 0.189 0.000 1.032 84 V CB -1.021 30.945 31.823 0.237 0.000 0.645 84 V HN 0.422 nan 8.190 nan 0.000 0.447 85 S N 0.140 116.056 115.700 0.361 0.000 2.359 85 S HA -0.242 4.204 4.470 -0.041 0.000 0.224 85 S C 2.194 176.906 174.600 0.188 0.000 1.035 85 S CA 2.226 60.612 58.200 0.310 0.000 1.018 85 S CB -0.437 63.014 63.200 0.418 0.000 0.876 85 S HN 0.668 nan 8.310 nan 0.000 0.448 86 S N 1.588 117.382 115.700 0.157 0.000 2.383 86 S HA -0.077 4.368 4.470 -0.041 0.000 0.229 86 S C 1.964 176.609 174.600 0.076 0.000 1.030 86 S CA 1.208 59.470 58.200 0.104 0.000 1.002 86 S CB -0.404 62.847 63.200 0.085 0.000 0.829 86 S HN 0.553 nan 8.310 nan 0.000 0.467 87 R N 0.646 121.185 120.500 0.066 0.000 2.075 87 R HA 0.077 4.393 4.340 -0.041 0.000 0.232 87 R C 2.220 178.532 176.300 0.020 0.000 1.126 87 R CA 1.242 57.364 56.100 0.037 0.000 0.963 87 R CB -0.493 29.824 30.300 0.029 0.000 0.858 87 R HN 0.414 nan 8.270 nan 0.000 0.435 88 I N 0.563 121.129 120.570 -0.007 0.000 2.315 88 I HA -0.239 3.907 4.170 -0.041 0.000 0.248 88 I C 2.205 178.345 176.117 0.038 0.000 1.117 88 I CA 0.930 62.193 61.300 -0.061 0.000 1.404 88 I CB -0.199 37.606 38.000 -0.324 0.000 1.071 88 I HN 0.137 nan 8.210 nan 0.000 0.419 89 M N 0.294 119.949 119.600 0.093 0.000 2.229 89 M HA -0.139 4.316 4.480 -0.041 0.000 0.264 89 M C 1.836 178.181 176.300 0.076 0.000 1.063 89 M CA 1.494 56.853 55.300 0.098 0.000 1.114 89 M CB -1.555 31.101 32.600 0.094 0.000 1.387 89 M HN 0.240 nan 8.290 nan 0.000 0.420 90 N N 0.900 119.637 118.700 0.061 0.000 2.120 90 N HA -0.040 4.675 4.740 -0.041 0.000 0.188 90 N C 1.888 177.433 175.510 0.059 0.000 1.024 90 N CA 1.011 54.091 53.050 0.050 0.000 0.852 90 N CB -0.449 38.059 38.487 0.035 0.000 1.003 90 N HN 0.325 nan 8.380 nan 0.000 0.424 91 L N 0.552 121.819 121.223 0.073 0.000 1.970 91 L HA -0.144 4.171 4.340 -0.041 0.000 0.212 91 L C 2.115 179.122 176.870 0.228 0.000 1.071 91 L CA 1.000 55.916 54.840 0.127 0.000 0.751 91 L CB -0.625 41.512 42.059 0.130 0.000 0.889 91 L HN 0.166 nan 8.230 nan 0.000 0.432 92 L N -0.620 120.723 121.223 0.201 0.000 2.137 92 L HA -0.274 4.042 4.340 -0.041 0.000 0.213 92 L C 2.673 179.674 176.870 0.220 0.000 1.085 92 L CA 1.292 56.270 54.840 0.229 0.000 0.760 92 L CB -0.663 41.459 42.059 0.105 0.000 0.893 92 L HN 0.267 nan 8.230 nan 0.000 0.434 93 R N 0.092 120.671 120.500 0.130 0.000 2.193 93 R HA -0.137 4.178 4.340 -0.041 0.000 0.229 93 R C 1.983 178.311 176.300 0.047 0.000 1.110 93 R CA 1.023 57.172 56.100 0.081 0.000 0.988 93 R CB -0.053 30.278 30.300 0.051 0.000 0.871 93 R HN 0.516 nan 8.270 nan 0.000 0.458 94 E N -1.240 118.963 120.200 0.005 0.000 2.385 94 E HA -0.098 4.227 4.350 -0.041 0.000 0.194 94 E C 0.808 177.249 176.600 -0.266 0.000 1.013 94 E CA 0.619 56.924 56.400 -0.158 0.000 0.866 94 E CB 0.236 29.776 29.700 -0.267 0.000 0.832 94 E HN 0.483 nan 8.360 nan 0.000 0.500 95 Y N 0.528 120.838 120.300 0.017 0.000 2.490 95 Y HA 0.161 4.688 4.550 -0.038 0.000 0.285 95 Y C 0.940 176.856 175.900 0.026 0.000 1.117 95 Y CA 0.149 58.261 58.100 0.020 0.000 1.262 95 Y CB 0.984 39.456 38.460 0.019 0.000 1.043 95 Y HN -0.185 nan 8.280 nan 0.000 0.553 96 S N -0.896 114.894 115.700 0.150 0.000 2.579 96 S HA 0.177 4.623 4.470 -0.041 0.000 0.290 96 S C -0.085 174.562 174.600 0.079 0.000 1.123 96 S CA -0.684 57.575 58.200 0.099 0.000 0.894 96 S CB 0.789 64.055 63.200 0.111 0.000 1.095 96 S HN 0.089 nan 8.310 nan 0.000 0.450 97 E N 2.378 122.610 120.200 0.054 0.000 2.216 97 E HA 0.060 4.385 4.350 -0.041 0.000 0.192 97 E C -0.006 176.626 176.600 0.054 0.000 0.988 97 E CA 0.709 57.136 56.400 0.046 0.000 0.834 97 E CB -0.019 29.699 29.700 0.030 0.000 0.772 97 E HN 0.503 nan 8.360 nan 0.000 0.479 98 K N 1.285 121.720 120.400 0.059 0.000 2.167 98 K HA 0.221 4.517 4.320 -0.041 0.000 0.275 98 K C -0.120 176.532 176.600 0.087 0.000 1.103 98 K CA 0.017 56.342 56.287 0.064 0.000 0.963 98 K CB 0.069 32.603 32.500 0.058 0.000 1.243 98 K HN 0.046 nan 8.250 nan 0.000 0.407 99 I N 1.450 122.073 120.570 0.088 0.000 2.499 99 I HA 0.167 4.312 4.170 -0.041 0.000 0.288 99 I C -1.090 175.097 176.117 0.117 0.000 1.048 99 I CA -0.581 60.785 61.300 0.109 0.000 1.062 99 I CB 1.542 39.598 38.000 0.093 0.000 1.238 99 I HN 0.464 nan 8.210 nan 0.000 0.426 100 E N 8.355 128.658 120.200 0.172 0.000 2.063 100 E HA 0.367 4.693 4.350 -0.041 0.000 0.265 100 E C -1.002 175.722 176.600 0.207 0.000 0.919 100 E CA -0.717 55.793 56.400 0.184 0.000 0.756 100 E CB 0.841 30.659 29.700 0.197 0.000 1.120 100 E HN 0.579 nan 8.360 nan 0.000 0.414 101 I N 4.088 124.731 120.570 0.122 0.000 2.421 101 I HA 0.083 4.228 4.170 -0.041 0.000 0.291 101 I C 1.028 177.204 176.117 0.098 0.000 1.089 101 I CA 0.095 61.442 61.300 0.078 0.000 1.354 101 I CB 1.189 39.217 38.000 0.046 0.000 1.413 101 I HN 0.565 nan 8.210 nan 0.000 0.513 102 A N 4.935 127.825 122.820 0.116 0.000 2.267 102 A HA 0.366 4.661 4.320 -0.041 0.000 0.213 102 A C 0.671 178.294 177.584 0.064 0.000 1.192 102 A CA 0.648 52.771 52.037 0.144 0.000 0.851 102 A CB 0.012 19.189 19.000 0.296 0.000 0.881 102 A HN 0.787 nan 8.150 nan 0.000 0.494 103 S N -2.504 113.198 115.700 0.003 0.000 2.727 103 S HA 0.136 4.581 4.470 -0.041 0.000 0.275 103 S C 0.390 174.940 174.600 -0.082 0.000 0.995 103 S CA 0.018 58.207 58.200 -0.018 0.000 0.893 103 S CB -0.714 62.471 63.200 -0.026 0.000 1.135 103 S HN 0.515 nan 8.310 nan 0.000 0.460 104 I N 1.105 121.674 120.570 -0.001 0.000 2.462 104 I HA -0.237 3.908 4.170 -0.041 0.000 0.259 104 I C 0.999 176.980 176.117 -0.226 0.000 1.156 104 I CA 2.749 64.080 61.300 0.052 0.000 1.417 104 I CB -0.254 37.921 38.000 0.291 0.000 1.088 104 I HN 0.860 nan 8.210 nan 0.000 0.442 105 D N -1.673 118.429 120.400 -0.496 0.000 2.582 105 D HA 0.195 4.810 4.640 -0.041 0.000 0.246 105 D C -0.126 175.355 176.300 -1.366 0.000 1.334 105 D CA -0.339 52.939 54.000 -1.204 0.000 0.805 105 D CB 0.157 40.540 40.800 -0.695 0.000 1.087 105 D HN 0.270 nan 8.370 nan 0.000 0.499 106 E N -0.090 119.588 120.200 -0.871 0.000 2.292 106 E HA 0.740 5.066 4.350 -0.041 0.000 0.272 106 E C -1.436 174.873 176.600 -0.485 0.000 0.881 106 E CA -1.277 54.718 56.400 -0.674 0.000 0.754 106 E CB 2.408 31.996 29.700 -0.185 0.000 1.201 106 E HN 0.188 nan 8.360 nan 0.000 0.425 107 A N 2.262 124.732 122.820 -0.585 0.000 2.572 107 A HA 0.685 4.981 4.320 -0.041 0.000 0.295 107 A C -2.018 175.392 177.584 -0.290 0.000 1.072 107 A CA -0.593 51.284 52.037 -0.267 0.000 0.691 107 A CB 0.962 19.868 19.000 -0.157 0.000 1.291 107 A HN 0.546 nan 8.150 nan 0.000 0.404 108 Y N 0.509 120.884 120.300 0.125 0.000 2.341 108 Y HA 0.629 5.159 4.550 -0.033 0.000 0.338 108 Y C -0.484 175.483 175.900 0.111 0.000 0.965 108 Y CA -0.649 57.564 58.100 0.188 0.000 1.108 108 Y CB 1.998 40.583 38.460 0.209 0.000 1.180 108 Y HN 0.511 nan 8.280 nan 0.000 0.458 109 L N 4.170 125.536 121.223 0.239 0.000 2.333 109 L HA 0.333 4.648 4.340 -0.041 0.000 0.280 109 L C -0.556 176.416 176.870 0.170 0.000 1.004 109 L CA -0.672 54.268 54.840 0.166 0.000 0.820 109 L CB 1.426 43.552 42.059 0.112 0.000 1.247 109 L HN 0.593 nan 8.230 nan 0.000 0.416 110 D N 4.716 125.199 120.400 0.139 0.000 2.347 110 D HA 0.206 4.821 4.640 -0.041 0.000 0.235 110 D C 0.513 176.871 176.300 0.097 0.000 1.149 110 D CA -0.205 53.864 54.000 0.115 0.000 0.850 110 D CB 0.926 41.779 40.800 0.087 0.000 1.061 110 D HN 0.573 nan 8.370 nan 0.000 0.487 111 I N 0.776 121.404 120.570 0.097 0.000 3.877 111 I HA 0.148 4.293 4.170 -0.041 0.000 0.332 111 I C 0.838 176.991 176.117 0.061 0.000 1.525 111 I CA -0.569 60.782 61.300 0.084 0.000 1.146 111 I CB 0.333 38.390 38.000 0.096 0.000 1.137 111 I HN -0.020 nan 8.210 nan 0.000 0.424 112 S N 1.016 116.746 115.700 0.049 0.000 2.547 112 S HA -0.075 4.370 4.470 -0.041 0.000 0.235 112 S C 0.961 175.572 174.600 0.018 0.000 0.980 112 S CA 1.091 59.305 58.200 0.023 0.000 0.941 112 S CB -0.270 62.940 63.200 0.017 0.000 0.763 112 S HN 0.541 nan 8.310 nan 0.000 0.532 113 D N 0.362 120.779 120.400 0.029 0.000 2.389 113 D HA 0.136 4.751 4.640 -0.041 0.000 0.206 113 D C 1.721 178.038 176.300 0.028 0.000 1.055 113 D CA 0.496 54.511 54.000 0.024 0.000 0.856 113 D CB 0.280 41.096 40.800 0.026 0.000 0.957 113 D HN 0.151 nan 8.370 nan 0.000 0.509 114 K N -0.014 120.410 120.400 0.039 0.000 2.365 114 K HA 0.178 4.473 4.320 -0.041 0.000 0.195 114 K C 0.824 177.452 176.600 0.045 0.000 1.079 114 K CA 0.281 56.596 56.287 0.048 0.000 0.979 114 K CB 1.352 33.894 32.500 0.070 0.000 0.929 114 K HN 0.100 nan 8.250 nan 0.000 0.523 115 V N -1.382 118.556 119.914 0.041 0.000 3.103 115 V HA 0.451 4.547 4.120 -0.041 0.000 0.318 115 V C 0.813 176.911 176.094 0.007 0.000 1.114 115 V CA -0.954 61.367 62.300 0.034 0.000 1.020 115 V CB 2.186 34.040 31.823 0.051 0.000 1.085 115 V HN -0.026 nan 8.190 nan 0.000 0.446 116 R N 0.506 121.005 120.500 -0.002 0.000 2.146 116 R HA 0.278 4.593 4.340 -0.041 0.000 0.206 116 R C 0.098 176.358 176.300 -0.066 0.000 1.049 116 R CA 0.908 56.992 56.100 -0.026 0.000 1.029 116 R CB 0.109 30.401 30.300 -0.015 0.000 0.949 116 R HN 1.000 nan 8.270 nan 0.000 0.471 117 D N -2.080 118.282 120.400 -0.065 0.000 3.009 117 D HA 0.006 4.621 4.640 -0.041 0.000 0.318 117 D C 0.314 176.561 176.300 -0.089 0.000 1.273 117 D CA -0.606 53.305 54.000 -0.148 0.000 1.001 117 D CB 0.042 40.786 40.800 -0.093 0.000 1.411 117 D HN -0.218 nan 8.370 nan 0.000 0.577 118 Y N 0.118 120.450 120.300 0.054 0.000 2.314 118 Y HA 0.027 4.553 4.550 -0.040 0.000 0.293 118 Y C 2.596 178.560 175.900 0.106 0.000 1.129 118 Y CA 0.854 59.001 58.100 0.079 0.000 1.201 118 Y CB -0.455 38.054 38.460 0.081 0.000 0.999 118 Y HN 0.310 nan 8.280 nan 0.000 0.541 119 R N 1.485 122.116 120.500 0.218 0.000 2.091 119 R HA -0.209 4.106 4.340 -0.041 0.000 0.238 119 R C 1.457 177.839 176.300 0.137 0.000 1.136 119 R CA 2.091 58.277 56.100 0.143 0.000 0.959 119 R CB -0.390 29.953 30.300 0.072 0.000 0.856 119 R HN 0.445 nan 8.270 nan 0.000 0.437 120 E N -0.212 120.054 120.200 0.110 0.000 2.208 120 E HA -0.084 4.241 4.350 -0.041 0.000 0.193 120 E C 1.887 178.562 176.600 0.125 0.000 0.988 120 E CA 0.837 57.295 56.400 0.097 0.000 0.828 120 E CB 0.007 29.746 29.700 0.064 0.000 0.763 120 E HN 0.496 nan 8.360 nan 0.000 0.478 121 A N 0.691 123.608 122.820 0.161 0.000 1.897 121 A HA -0.182 4.113 4.320 -0.041 0.000 0.215 121 A C 1.940 179.624 177.584 0.167 0.000 1.181 121 A CA 0.968 53.106 52.037 0.169 0.000 0.620 121 A CB -0.723 18.420 19.000 0.237 0.000 0.821 121 A HN 0.354 nan 8.150 nan 0.000 0.443 122 Y N 0.855 121.203 120.300 0.080 0.000 2.181 122 Y HA -0.234 4.295 4.550 -0.034 0.000 0.288 122 Y C 2.565 178.482 175.900 0.027 0.000 1.146 122 Y CA 1.779 59.907 58.100 0.047 0.000 1.164 122 Y CB -0.087 38.400 38.460 0.046 0.000 0.982 122 Y HN 0.482 nan 8.280 nan 0.000 0.515 123 N N 0.463 119.330 118.700 0.278 0.000 2.069 123 N HA -0.230 4.486 4.740 -0.041 0.000 0.191 123 N C 1.937 177.511 175.510 0.106 0.000 1.031 123 N CA 1.534 54.688 53.050 0.172 0.000 0.852 123 N CB -0.291 38.265 38.487 0.114 0.000 1.018 123 N HN 0.447 nan 8.380 nan 0.000 0.423 124 L N 1.089 122.362 121.223 0.084 0.000 2.056 124 L HA 0.051 4.367 4.340 -0.041 0.000 0.207 124 L C 2.371 179.208 176.870 -0.055 0.000 1.078 124 L CA 1.838 56.699 54.840 0.034 0.000 0.749 124 L CB -0.946 41.147 42.059 0.057 0.000 0.901 124 L HN 0.185 nan 8.230 nan 0.000 0.433 125 G N -0.382 108.388 108.800 -0.050 0.000 2.446 125 G HA2 -0.251 3.685 3.960 -0.041 0.000 0.217 125 G HA3 -0.251 3.685 3.960 -0.041 0.000 0.217 125 G C 1.587 176.413 174.900 -0.123 0.000 1.168 125 G CA 1.121 46.147 45.100 -0.123 0.000 0.771 125 G HN 0.413 nan 8.290 nan 0.000 0.551 126 L N 0.317 121.508 121.223 -0.054 0.000 2.083 126 L HA -0.064 4.251 4.340 -0.041 0.000 0.209 126 L C 2.769 179.620 176.870 -0.032 0.000 1.083 126 L CA 1.643 56.474 54.840 -0.015 0.000 0.752 126 L CB -0.333 41.776 42.059 0.083 0.000 0.899 126 L HN 0.432 nan 8.230 nan 0.000 0.433 127 E N 1.054 121.234 120.200 -0.034 0.000 2.028 127 E HA -0.222 4.104 4.350 -0.041 0.000 0.191 127 E C 2.215 178.746 176.600 -0.115 0.000 0.988 127 E CA 1.377 57.759 56.400 -0.030 0.000 0.799 127 E CB -0.174 29.540 29.700 0.024 0.000 0.755 127 E HN 0.387 nan 8.360 nan 0.000 0.447 128 I N 0.732 121.129 120.570 -0.288 0.000 2.163 128 I HA -0.315 3.830 4.170 -0.041 0.000 0.243 128 I C 2.606 178.594 176.117 -0.214 0.000 1.085 128 I CA 1.539 62.581 61.300 -0.431 0.000 1.347 128 I CB -0.309 37.352 38.000 -0.565 0.000 1.044 128 I HN 0.145 nan 8.210 nan 0.000 0.408 129 K N 0.527 120.831 120.400 -0.160 0.000 2.044 129 K HA -0.229 4.067 4.320 -0.041 0.000 0.210 129 K C 1.929 178.484 176.600 -0.074 0.000 1.049 129 K CA 1.913 58.135 56.287 -0.108 0.000 0.927 129 K CB -0.210 32.238 32.500 -0.087 0.000 0.713 129 K HN 0.293 nan 8.250 nan 0.000 0.443 130 N N 0.788 119.456 118.700 -0.053 0.000 2.142 130 N HA -0.154 4.561 4.740 -0.041 0.000 0.186 130 N C 1.626 177.128 175.510 -0.014 0.000 1.023 130 N CA 1.140 54.176 53.050 -0.023 0.000 0.852 130 N CB -0.152 38.333 38.487 -0.003 0.000 0.998 130 N HN 0.072 nan 8.380 nan 0.000 0.424 131 K N 1.236 121.631 120.400 -0.008 0.000 2.026 131 K HA 0.081 4.377 4.320 -0.041 0.000 0.208 131 K C 1.950 178.545 176.600 -0.007 0.000 1.048 131 K CA 0.798 57.098 56.287 0.021 0.000 0.929 131 K CB -0.396 32.160 32.500 0.094 0.000 0.713 131 K HN 0.093 nan 8.250 nan 0.000 0.439 132 I N 0.439 120.982 120.570 -0.045 0.000 2.163 132 I HA -0.273 3.873 4.170 -0.041 0.000 0.243 132 I C 2.117 178.190 176.117 -0.073 0.000 1.085 132 I CA 0.893 62.145 61.300 -0.080 0.000 1.347 132 I CB -0.277 37.639 38.000 -0.141 0.000 1.044 132 I HN 0.204 nan 8.210 nan 0.000 0.408 133 L N 0.551 121.739 121.223 -0.058 0.000 2.141 133 L HA -0.177 4.139 4.340 -0.041 0.000 0.209 133 L C 2.175 179.031 176.870 -0.024 0.000 1.094 133 L CA 1.882 56.697 54.840 -0.041 0.000 0.763 133 L CB -0.502 41.539 42.059 -0.030 0.000 0.908 133 L HN 0.084 nan 8.230 nan 0.000 0.437 134 E N -0.551 119.640 120.200 -0.016 0.000 2.076 134 E HA -0.082 4.243 4.350 -0.041 0.000 0.190 134 E C 2.123 178.720 176.600 -0.006 0.000 0.979 134 E CA 0.838 57.234 56.400 -0.005 0.000 0.807 134 E CB -0.041 29.661 29.700 0.004 0.000 0.761 134 E HN 0.237 nan 8.360 nan 0.000 0.454 135 K N 0.235 120.629 120.400 -0.009 0.000 2.076 135 K HA 0.011 4.307 4.320 -0.041 0.000 0.204 135 K C 1.536 178.127 176.600 -0.015 0.000 1.051 135 K CA 0.889 57.172 56.287 -0.007 0.000 0.949 135 K CB 0.284 32.783 32.500 -0.002 0.000 0.726 135 K HN 0.073 nan 8.250 nan 0.000 0.443 136 E N 0.085 120.266 120.200 -0.031 0.000 2.372 136 E HA 0.072 4.398 4.350 -0.041 0.000 0.201 136 E C -0.141 176.440 176.600 -0.030 0.000 0.938 136 E CA 0.102 56.480 56.400 -0.036 0.000 0.944 136 E CB 0.593 30.252 29.700 -0.068 0.000 0.937 136 E HN 0.139 nan 8.360 nan 0.000 0.495 137 K N 0.528 120.908 120.400 -0.033 0.000 3.299 137 K HA -0.109 4.187 4.320 -0.041 0.000 0.284 137 K C -0.468 176.111 176.600 -0.034 0.000 1.235 137 K CA 0.283 56.555 56.287 -0.024 0.000 0.833 137 K CB -1.065 31.430 32.500 -0.009 0.000 1.330 137 K HN 0.082 nan 8.250 nan 0.000 0.510 138 I N 1.775 122.307 120.570 -0.063 0.000 2.406 138 I HA 0.110 4.256 4.170 -0.041 0.000 0.290 138 I C 1.107 177.173 176.117 -0.085 0.000 0.999 138 I CA -0.276 60.973 61.300 -0.085 0.000 1.124 138 I CB 1.634 39.553 38.000 -0.135 0.000 1.289 138 I HN 0.130 nan 8.210 nan 0.000 0.441 139 T N 4.956 119.477 114.554 -0.055 0.000 2.869 139 T HA 0.603 4.929 4.350 -0.041 0.000 0.295 139 T C -0.169 174.512 174.700 -0.032 0.000 0.987 139 T CA -0.459 61.624 62.100 -0.028 0.000 1.109 139 T CB 1.233 70.117 68.868 0.028 0.000 0.932 139 T HN 0.477 nan 8.240 nan 0.000 0.518 140 V N 0.591 120.486 119.914 -0.032 0.000 3.040 140 V HA 0.854 4.949 4.120 -0.041 0.000 0.312 140 V C -0.338 175.741 176.094 -0.026 0.000 1.115 140 V CA -0.946 61.346 62.300 -0.012 0.000 0.998 140 V CB 1.870 33.677 31.823 -0.027 0.000 1.042 140 V HN 1.011 nan 8.190 nan 0.000 0.433 141 T N 2.232 116.768 114.554 -0.030 0.000 2.824 141 T HA 0.704 5.030 4.350 -0.041 0.000 0.280 141 T C -0.464 174.176 174.700 -0.100 0.000 0.995 141 T CA -0.415 61.657 62.100 -0.046 0.000 1.009 141 T CB 1.541 70.409 68.868 0.000 0.000 0.955 141 T HN 0.750 nan 8.240 nan 0.000 0.452 142 V N 2.357 122.212 119.914 -0.098 0.000 2.459 142 V HA 0.768 4.863 4.120 -0.041 0.000 0.295 142 V C 0.559 176.626 176.094 -0.045 0.000 1.029 142 V CA -0.646 61.589 62.300 -0.107 0.000 0.874 142 V CB 1.805 33.540 31.823 -0.147 0.000 0.985 142 V HN 1.066 nan 8.190 nan 0.000 0.438 143 G N 4.537 113.372 108.800 0.058 0.000 2.461 143 G HA2 0.790 4.725 3.960 -0.041 0.000 0.323 143 G HA3 0.790 4.725 3.960 -0.041 0.000 0.323 143 G C -1.196 173.755 174.900 0.085 0.000 1.229 143 G CA -0.502 44.647 45.100 0.083 0.000 0.941 143 G HN 0.587 nan 8.290 nan 0.000 0.477 144 I N 1.017 121.603 120.570 0.027 0.000 2.545 144 I HA 0.719 4.865 4.170 -0.041 0.000 0.292 144 I C 0.222 176.339 176.117 -0.000 0.000 1.040 144 I CA -0.454 60.876 61.300 0.051 0.000 1.068 144 I CB 2.290 40.312 38.000 0.035 0.000 1.251 144 I HN 0.586 nan 8.210 nan 0.000 0.424 145 S N 2.542 118.310 115.700 0.114 0.000 2.806 145 S HA 0.326 4.771 4.470 -0.041 0.000 0.294 145 S C -0.062 174.709 174.600 0.284 0.000 1.239 145 S CA -0.343 57.925 58.200 0.113 0.000 1.052 145 S CB 0.909 64.180 63.200 0.119 0.000 1.332 145 S HN 0.757 nan 8.310 nan 0.000 0.516 146 K N 0.143 120.682 120.400 0.231 0.000 2.335 146 K HA 0.263 4.558 4.320 -0.041 0.000 0.195 146 K C 0.226 176.923 176.600 0.163 0.000 1.058 146 K CA 0.331 56.737 56.287 0.198 0.000 0.988 146 K CB -0.254 32.329 32.500 0.138 0.000 0.880 146 K HN 0.453 nan 8.250 nan 0.000 0.513 147 N N 0.003 118.834 118.700 0.219 0.000 2.577 147 N HA 0.197 4.912 4.740 -0.041 0.000 0.285 147 N C -0.089 175.588 175.510 0.278 0.000 1.309 147 N CA -1.082 52.120 53.050 0.253 0.000 0.798 147 N CB 1.206 39.917 38.487 0.373 0.000 1.463 147 N HN -0.238 nan 8.380 nan 0.000 0.518 148 K N -0.401 120.146 120.400 0.245 0.000 2.026 148 K HA -0.043 4.252 4.320 -0.041 0.000 0.208 148 K C 1.437 178.094 176.600 0.095 0.000 1.048 148 K CA 1.293 57.643 56.287 0.105 0.000 0.929 148 K CB -0.439 31.908 32.500 -0.256 0.000 0.713 148 K HN 0.298 nan 8.250 nan 0.000 0.439 149 V N 0.944 120.871 119.914 0.023 0.000 2.343 149 V HA -0.225 3.870 4.120 -0.041 0.000 0.247 149 V C 1.969 177.912 176.094 -0.252 0.000 1.051 149 V CA 1.763 63.927 62.300 -0.225 0.000 1.036 149 V CB -0.517 30.982 31.823 -0.539 0.000 0.654 149 V HN 0.168 nan 8.190 nan 0.000 0.451 150 F N 0.166 120.095 119.950 -0.036 0.000 2.456 150 F HA 0.073 4.581 4.527 -0.032 0.000 0.298 150 F C 2.265 178.060 175.800 -0.009 0.000 1.104 150 F CA 0.895 58.879 58.000 -0.027 0.000 1.435 150 F CB -0.551 38.444 39.000 -0.009 0.000 1.078 150 F HN 0.082 nan 8.300 nan 0.000 0.546 151 A N 0.071 122.995 122.820 0.174 0.000 1.897 151 A HA -0.179 4.117 4.320 -0.041 0.000 0.215 151 A C 2.236 179.838 177.584 0.030 0.000 1.181 151 A CA 1.576 53.704 52.037 0.153 0.000 0.620 151 A CB -0.573 18.586 19.000 0.266 0.000 0.821 151 A HN 0.304 nan 8.150 nan 0.000 0.443 152 K N -0.146 120.120 120.400 -0.223 0.000 2.026 152 K HA -0.086 4.209 4.320 -0.041 0.000 0.208 152 K C 1.827 178.295 176.600 -0.220 0.000 1.048 152 K CA 1.572 57.498 56.287 -0.601 0.000 0.929 152 K CB -0.350 31.678 32.500 -0.787 0.000 0.713 152 K HN 0.469 nan 8.250 nan 0.000 0.439 153 I N 1.174 121.635 120.570 -0.182 0.000 2.151 153 I HA -0.327 3.818 4.170 -0.041 0.000 0.243 153 I C 2.489 178.585 176.117 -0.036 0.000 1.080 153 I CA 1.401 62.624 61.300 -0.129 0.000 1.339 153 I CB -0.443 37.428 38.000 -0.214 0.000 1.039 153 I HN 0.314 nan 8.210 nan 0.000 0.409 154 A N 0.613 123.437 122.820 0.007 0.000 1.902 154 A HA -0.180 4.116 4.320 -0.041 0.000 0.217 154 A C 2.536 180.141 177.584 0.034 0.000 1.181 154 A CA 1.925 53.979 52.037 0.028 0.000 0.623 154 A CB -0.798 18.222 19.000 0.035 0.000 0.818 154 A HN 0.460 nan 8.150 nan 0.000 0.443 155 A N -0.101 122.765 122.820 0.077 0.000 1.898 155 A HA -0.160 4.136 4.320 -0.041 0.000 0.216 155 A C 1.750 179.381 177.584 0.079 0.000 1.181 155 A CA 1.859 53.964 52.037 0.114 0.000 0.620 155 A CB -0.585 18.597 19.000 0.302 0.000 0.819 155 A HN 0.432 nan 8.150 nan 0.000 0.442 156 D N -0.443 119.989 120.400 0.053 0.000 2.178 156 D HA -0.128 4.487 4.640 -0.041 0.000 0.201 156 D C 1.960 178.273 176.300 0.022 0.000 0.980 156 D CA 1.251 55.270 54.000 0.032 0.000 0.842 156 D CB -0.295 40.501 40.800 -0.007 0.000 0.948 156 D HN 0.505 nan 8.370 nan 0.000 0.472 157 M N -0.173 119.435 119.600 0.013 0.000 2.200 157 M HA -0.024 4.431 4.480 -0.041 0.000 0.265 157 M C 1.985 178.288 176.300 0.004 0.000 1.066 157 M CA 1.163 56.467 55.300 0.007 0.000 1.127 157 M CB 0.070 32.674 32.600 0.007 0.000 1.379 157 M HN -0.045 nan 8.290 nan 0.000 0.420 158 A N -0.494 122.329 122.820 0.005 0.000 2.218 158 A HA 0.012 4.307 4.320 -0.041 0.000 0.209 158 A C 1.790 179.366 177.584 -0.013 0.000 1.168 158 A CA 0.294 52.327 52.037 -0.007 0.000 0.804 158 A CB -0.315 18.676 19.000 -0.015 0.000 0.834 158 A HN 0.327 nan 8.150 nan 0.000 0.482 159 K N 0.066 120.471 120.400 0.008 0.000 1.989 159 K HA -0.205 4.090 4.320 -0.041 0.000 0.230 159 K C -1.662 174.935 176.600 -0.005 0.000 0.983 159 K CA 1.906 58.213 56.287 0.033 0.000 1.003 159 K CB -1.734 30.825 32.500 0.098 0.000 0.756 159 K HN 0.285 nan 8.250 nan 0.000 0.465 160 P HA 0.013 nan 4.420 nan 0.000 0.264 160 P C -0.933 176.327 177.300 -0.067 0.000 1.236 160 P CA 0.341 63.324 63.100 -0.195 0.000 0.811 160 P CB -0.050 31.355 31.700 -0.492 0.000 0.840 161 N N 2.304 121.009 118.700 0.009 0.000 2.614 161 N HA -0.154 4.561 4.740 -0.041 0.000 0.276 161 N C -0.416 175.083 175.510 -0.019 0.000 1.119 161 N CA 1.230 54.282 53.050 0.004 0.000 0.742 161 N CB -1.057 37.440 38.487 0.016 0.000 0.900 161 N HN 0.593 nan 8.380 nan 0.000 0.549 162 G N 0.656 109.440 108.800 -0.026 0.000 2.694 162 G HA2 0.740 4.676 3.960 -0.041 0.000 0.290 162 G HA3 0.740 4.676 3.960 -0.041 0.000 0.290 162 G C -1.272 173.587 174.900 -0.068 0.000 1.386 162 G CA -0.667 44.411 45.100 -0.036 0.000 0.872 162 G HN 0.522 nan 8.290 nan 0.000 0.475 163 I N -0.202 120.310 120.570 -0.096 0.000 2.569 163 I HA 0.728 4.874 4.170 -0.041 0.000 0.290 163 I C -1.208 174.786 176.117 -0.204 0.000 1.088 163 I CA -0.851 60.322 61.300 -0.211 0.000 1.047 163 I CB 2.005 39.776 38.000 -0.381 0.000 1.237 163 I HN 0.436 nan 8.210 nan 0.000 0.421 164 K N 6.448 126.737 120.400 -0.185 0.000 2.535 164 K HA 0.525 4.820 4.320 -0.041 0.000 0.251 164 K C -2.050 174.496 176.600 -0.090 0.000 0.942 164 K CA -0.617 55.617 56.287 -0.089 0.000 0.798 164 K CB 2.378 34.862 32.500 -0.027 0.000 1.267 164 K HN 0.427 nan 8.250 nan 0.000 0.434 165 V N 5.931 125.815 119.914 -0.050 0.000 2.383 165 V HA 0.386 4.482 4.120 -0.041 0.000 0.275 165 V C 0.008 176.007 176.094 -0.158 0.000 1.036 165 V CA -0.573 61.651 62.300 -0.127 0.000 0.889 165 V CB 1.199 32.981 31.823 -0.068 0.000 0.985 165 V HN 0.633 nan 8.190 nan 0.000 0.459 166 I N 6.104 126.545 120.570 -0.214 0.000 2.337 166 I HA 0.279 4.424 4.170 -0.041 0.000 0.285 166 I C 0.493 176.422 176.117 -0.312 0.000 1.041 166 I CA -0.574 60.629 61.300 -0.161 0.000 1.199 166 I CB 0.866 38.859 38.000 -0.011 0.000 1.370 166 I HN 0.694 nan 8.210 nan 0.000 0.470 167 D N 4.486 124.723 120.400 -0.272 0.000 2.249 167 D HA 0.009 4.624 4.640 -0.041 0.000 0.269 167 D C 0.292 176.576 176.300 -0.027 0.000 1.220 167 D CA -0.146 53.758 54.000 -0.160 0.000 1.016 167 D CB 0.742 41.544 40.800 0.002 0.000 1.133 167 D HN 0.294 nan 8.370 nan 0.000 0.533 168 D N -1.084 119.353 120.400 0.062 0.000 2.183 168 D HA -0.067 4.548 4.640 -0.041 0.000 0.205 168 D C 1.744 178.022 176.300 -0.037 0.000 0.962 168 D CA 0.832 54.836 54.000 0.008 0.000 0.849 168 D CB -0.064 40.759 40.800 0.039 0.000 0.978 168 D HN 0.390 nan 8.370 nan 0.000 0.488 169 E N 0.632 120.823 120.200 -0.015 0.000 2.216 169 E HA -0.078 4.247 4.350 -0.041 0.000 0.192 169 E C 1.704 178.287 176.600 -0.028 0.000 0.988 169 E CA 0.561 56.949 56.400 -0.020 0.000 0.834 169 E CB 0.108 29.805 29.700 -0.005 0.000 0.772 169 E HN 0.272 nan 8.360 nan 0.000 0.479 170 E N -0.618 119.564 120.200 -0.030 0.000 2.150 170 E HA -0.123 4.202 4.350 -0.041 0.000 0.193 170 E C 1.760 178.339 176.600 -0.035 0.000 0.985 170 E CA 0.951 57.338 56.400 -0.023 0.000 0.814 170 E CB 0.194 29.882 29.700 -0.021 0.000 0.752 170 E HN 0.133 nan 8.360 nan 0.000 0.466 171 V N 1.678 121.525 119.914 -0.112 0.000 2.407 171 V HA -0.253 3.842 4.120 -0.041 0.000 0.248 171 V C 2.251 178.254 176.094 -0.152 0.000 1.055 171 V CA 1.705 63.850 62.300 -0.259 0.000 1.049 171 V CB -0.394 31.100 31.823 -0.548 0.000 0.662 171 V HN 0.210 nan 8.190 nan 0.000 0.455 172 K N 0.842 121.182 120.400 -0.099 0.000 2.057 172 K HA -0.149 4.146 4.320 -0.041 0.000 0.206 172 K C 2.167 178.764 176.600 -0.006 0.000 1.050 172 K CA 1.691 57.949 56.287 -0.048 0.000 0.935 172 K CB -0.579 31.896 32.500 -0.041 0.000 0.715 172 K HN 0.636 nan 8.250 nan 0.000 0.439 173 R N 0.982 121.482 120.500 0.000 0.000 2.189 173 R HA 0.047 4.363 4.340 -0.041 0.000 0.223 173 R C 2.176 178.498 176.300 0.036 0.000 1.092 173 R CA 0.799 56.908 56.100 0.015 0.000 0.989 173 R CB -0.456 29.851 30.300 0.011 0.000 0.876 173 R HN 0.051 nan 8.270 nan 0.000 0.457 174 L N 0.587 121.848 121.223 0.064 0.000 2.109 174 L HA -0.034 4.282 4.340 -0.041 0.000 0.207 174 L C 2.395 179.336 176.870 0.119 0.000 1.086 174 L CA 1.106 56.014 54.840 0.113 0.000 0.760 174 L CB -0.213 41.982 42.059 0.226 0.000 0.910 174 L HN 0.264 nan 8.230 nan 0.000 0.437 175 I N -0.291 120.356 120.570 0.129 0.000 2.264 175 I HA -0.339 3.807 4.170 -0.041 0.000 0.248 175 I C 2.543 178.693 176.117 0.055 0.000 1.111 175 I CA 1.438 62.803 61.300 0.108 0.000 1.382 175 I CB -0.196 37.857 38.000 0.089 0.000 1.060 175 I HN 0.265 nan 8.210 nan 0.000 0.418 176 R N 0.221 120.745 120.500 0.040 0.000 2.127 176 R HA -0.022 4.293 4.340 -0.041 0.000 0.217 176 R C 1.583 177.896 176.300 0.021 0.000 1.074 176 R CA 0.839 56.954 56.100 0.025 0.000 0.991 176 R CB -0.033 30.278 30.300 0.018 0.000 0.895 176 R HN 0.373 nan 8.270 nan 0.000 0.450 177 E N 0.133 120.348 120.200 0.025 0.000 2.489 177 E HA 0.075 4.401 4.350 -0.041 0.000 0.204 177 E C -0.546 176.063 176.600 0.014 0.000 1.006 177 E CA -0.286 56.124 56.400 0.018 0.000 0.936 177 E CB 0.631 30.341 29.700 0.017 0.000 1.002 177 E HN -0.028 nan 8.360 nan 0.000 0.488 178 L N 2.335 123.569 121.223 0.018 0.000 2.290 178 L HA 0.176 4.492 4.340 -0.041 0.000 0.284 178 L C -0.456 176.409 176.870 -0.009 0.000 1.078 178 L CA -0.445 54.397 54.840 0.002 0.000 0.815 178 L CB 0.633 42.689 42.059 -0.004 0.000 1.162 178 L HN -0.164 nan 8.230 nan 0.000 0.435 179 D N 4.227 124.619 120.400 -0.014 0.000 2.419 179 D HA 0.008 4.623 4.640 -0.041 0.000 0.236 179 D C 1.490 177.775 176.300 -0.025 0.000 1.165 179 D CA 0.266 54.257 54.000 -0.016 0.000 0.882 179 D CB 0.876 41.666 40.800 -0.016 0.000 1.201 179 D HN 0.522 nan 8.370 nan 0.000 0.443 180 I N 0.885 121.444 120.570 -0.020 0.000 2.493 180 I HA -0.242 3.904 4.170 -0.041 0.000 0.254 180 I C 2.207 178.309 176.117 -0.026 0.000 1.160 180 I CA 0.720 62.007 61.300 -0.021 0.000 1.445 180 I CB -0.077 37.916 38.000 -0.012 0.000 1.086 180 I HN 0.380 nan 8.210 nan 0.000 0.433 181 A N 0.222 123.026 122.820 -0.025 0.000 1.972 181 A HA -0.198 4.098 4.320 -0.041 0.000 0.219 181 A C 1.563 179.126 177.584 -0.035 0.000 1.169 181 A CA 1.601 53.621 52.037 -0.027 0.000 0.635 181 A CB -0.334 18.653 19.000 -0.022 0.000 0.810 181 A HN 0.350 nan 8.150 nan 0.000 0.446 182 D N -0.212 120.163 120.400 -0.041 0.000 2.336 182 D HA 0.196 4.811 4.640 -0.041 0.000 0.228 182 D C -0.374 175.877 176.300 -0.083 0.000 1.120 182 D CA 0.154 54.123 54.000 -0.052 0.000 0.839 182 D CB 0.352 41.125 40.800 -0.045 0.000 0.932 182 D HN 0.136 nan 8.370 nan 0.000 0.509 183 V N 2.562 122.430 119.914 -0.078 0.000 2.364 183 V HA 0.180 4.275 4.120 -0.041 0.000 0.272 183 V C -2.073 173.978 176.094 -0.071 0.000 1.036 183 V CA -1.782 60.459 62.300 -0.098 0.000 0.880 183 V CB 1.169 32.959 31.823 -0.056 0.000 0.991 183 V HN -0.145 nan 8.190 nan 0.000 0.460 184 P HA 0.099 nan 4.420 nan 0.000 0.259 184 P C 1.023 178.287 177.300 -0.060 0.000 1.163 184 P CA 1.686 64.734 63.100 -0.088 0.000 0.760 184 P CB 0.372 31.997 31.700 -0.125 0.000 0.762 185 G N 2.834 111.573 108.800 -0.101 0.000 2.175 185 G HA2 -0.181 3.754 3.960 -0.041 0.000 0.244 185 G HA3 -0.181 3.754 3.960 -0.041 0.000 0.244 185 G C -0.003 174.789 174.900 -0.181 0.000 0.982 185 G CA -0.515 44.475 45.100 -0.182 0.000 0.641 185 G HN 0.487 nan 8.290 nan 0.000 0.527 186 I N 2.128 122.638 120.570 -0.101 0.000 2.420 186 I HA 0.516 4.661 4.170 -0.041 0.000 0.282 186 I C 1.139 177.222 176.117 -0.056 0.000 1.019 186 I CA -0.299 60.958 61.300 -0.072 0.000 1.130 186 I CB 0.495 38.479 38.000 -0.026 0.000 1.262 186 I HN 0.141 nan 8.210 nan 0.000 0.454 187 G N 4.483 113.249 108.800 -0.056 0.000 2.525 187 G HA2 0.168 4.103 3.960 -0.041 0.000 0.287 187 G HA3 0.168 4.103 3.960 -0.041 0.000 0.287 187 G C 0.541 175.420 174.900 -0.035 0.000 1.350 187 G CA -0.390 44.684 45.100 -0.044 0.000 1.039 187 G HN 0.619 nan 8.290 nan 0.000 0.513 188 N N -0.783 117.899 118.700 -0.029 0.000 2.459 188 N HA -0.038 4.677 4.740 -0.041 0.000 0.181 188 N C 2.044 177.540 175.510 -0.023 0.000 1.046 188 N CA 0.141 53.177 53.050 -0.024 0.000 0.904 188 N CB 0.118 38.593 38.487 -0.020 0.000 0.964 188 N HN 0.304 nan 8.380 nan 0.000 0.444 189 I N 0.355 120.910 120.570 -0.026 0.000 2.233 189 I HA -0.165 3.981 4.170 -0.041 0.000 0.243 189 I C 1.881 177.981 176.117 -0.027 0.000 1.093 189 I CA 1.381 62.665 61.300 -0.026 0.000 1.380 189 I CB -1.228 36.756 38.000 -0.027 0.000 1.067 189 I HN 0.147 nan 8.210 nan 0.000 0.413 190 T N 1.392 115.927 114.554 -0.032 0.000 2.777 190 T HA -0.043 4.283 4.350 -0.041 0.000 0.266 190 T C 2.090 176.775 174.700 -0.026 0.000 1.040 190 T CA 1.449 63.530 62.100 -0.032 0.000 1.141 190 T CB -0.239 68.605 68.868 -0.039 0.000 0.868 190 T HN 0.425 nan 8.240 nan 0.000 0.444 191 A N 1.363 124.168 122.820 -0.025 0.000 1.908 191 A HA -0.148 4.148 4.320 -0.041 0.000 0.218 191 A C 2.195 179.768 177.584 -0.018 0.000 1.181 191 A CA 1.790 53.815 52.037 -0.020 0.000 0.627 191 A CB -0.484 18.504 19.000 -0.021 0.000 0.818 191 A HN 0.396 nan 8.150 nan 0.000 0.445 192 E N -0.765 119.424 120.200 -0.018 0.000 2.230 192 E HA 0.005 4.330 4.350 -0.041 0.000 0.192 192 E C 1.938 178.528 176.600 -0.016 0.000 0.987 192 E CA 0.745 57.135 56.400 -0.016 0.000 0.841 192 E CB -0.072 29.619 29.700 -0.015 0.000 0.783 192 E HN 0.615 nan 8.360 nan 0.000 0.481 193 K N 0.075 120.463 120.400 -0.019 0.000 2.147 193 K HA -0.072 4.224 4.320 -0.041 0.000 0.205 193 K C 1.572 178.159 176.600 -0.020 0.000 1.049 193 K CA 0.857 57.132 56.287 -0.021 0.000 0.936 193 K CB 0.069 32.554 32.500 -0.025 0.000 0.722 193 K HN 0.151 nan 8.250 nan 0.000 0.446 194 L N 0.128 121.340 121.223 -0.019 0.000 2.249 194 L HA -0.024 4.291 4.340 -0.041 0.000 0.207 194 L C 2.401 179.263 176.870 -0.013 0.000 1.090 194 L CA 0.525 55.355 54.840 -0.017 0.000 0.802 194 L CB -0.279 41.771 42.059 -0.016 0.000 0.947 194 L HN 0.090 nan 8.230 nan 0.000 0.453 195 K N 1.210 121.603 120.400 -0.013 0.000 2.044 195 K HA -0.247 4.048 4.320 -0.041 0.000 0.210 195 K C 2.015 178.610 176.600 -0.010 0.000 1.049 195 K CA 1.696 57.977 56.287 -0.011 0.000 0.927 195 K CB 0.021 32.514 32.500 -0.011 0.000 0.713 195 K HN 0.146 nan 8.250 nan 0.000 0.443 196 K N 0.194 120.587 120.400 -0.011 0.000 2.160 196 K HA -0.141 4.155 4.320 -0.041 0.000 0.206 196 K C 1.724 178.318 176.600 -0.009 0.000 1.047 196 K CA 1.468 57.749 56.287 -0.010 0.000 0.930 196 K CB -0.090 32.403 32.500 -0.012 0.000 0.720 196 K HN 0.259 nan 8.250 nan 0.000 0.450 197 L N -0.637 120.580 121.223 -0.010 0.000 2.628 197 L HA 0.159 4.474 4.340 -0.041 0.000 0.229 197 L C 1.012 177.878 176.870 -0.006 0.000 1.137 197 L CA 0.166 55.001 54.840 -0.009 0.000 0.909 197 L CB 0.361 42.414 42.059 -0.011 0.000 1.137 197 L HN 0.447 nan 8.230 nan 0.000 0.470 198 G N 0.834 109.631 108.800 -0.006 0.000 2.176 198 G HA2 -0.273 3.663 3.960 -0.041 0.000 0.253 198 G HA3 -0.273 3.663 3.960 -0.041 0.000 0.253 198 G C 0.292 175.190 174.900 -0.003 0.000 0.979 198 G CA -0.327 44.771 45.100 -0.004 0.000 0.641 198 G HN 0.293 nan 8.290 nan 0.000 0.530 199 I N 1.892 122.459 120.570 -0.005 0.000 2.293 199 I HA 0.182 4.327 4.170 -0.041 0.000 0.299 199 I C 0.935 177.049 176.117 -0.005 0.000 1.153 199 I CA -0.475 60.822 61.300 -0.004 0.000 1.302 199 I CB 0.216 38.214 38.000 -0.005 0.000 1.460 199 I HN 0.047 nan 8.210 nan 0.000 0.552 200 N N 4.208 122.906 118.700 -0.003 0.000 2.499 200 N HA 0.109 4.825 4.740 -0.041 0.000 0.182 200 N C 0.382 175.889 175.510 -0.004 0.000 1.034 200 N CA 0.593 53.640 53.050 -0.005 0.000 0.882 200 N CB 0.443 38.928 38.487 -0.004 0.000 1.125 200 N HN 0.374 nan 8.380 nan 0.000 0.436 201 K N 0.768 121.167 120.400 -0.001 0.000 2.238 201 K HA 0.299 4.594 4.320 -0.041 0.000 0.239 201 K C 1.179 177.781 176.600 0.003 0.000 0.987 201 K CA -0.612 55.675 56.287 0.001 0.000 0.857 201 K CB 1.719 34.222 32.500 0.005 0.000 1.154 201 K HN -0.110 nan 8.250 nan 0.000 0.439 202 L N 1.220 122.445 121.223 0.003 0.000 2.083 202 L HA -0.175 4.140 4.340 -0.041 0.000 0.209 202 L C 2.197 179.075 176.870 0.015 0.000 1.083 202 L CA 1.090 55.932 54.840 0.004 0.000 0.752 202 L CB -0.075 41.986 42.059 0.002 0.000 0.899 202 L HN 0.414 nan 8.230 nan 0.000 0.433 203 V N 0.060 119.985 119.914 0.019 0.000 2.490 203 V HA -0.299 3.796 4.120 -0.041 0.000 0.250 203 V C 1.809 177.913 176.094 0.018 0.000 1.061 203 V CA 2.154 64.466 62.300 0.021 0.000 1.064 203 V CB -0.371 31.464 31.823 0.019 0.000 0.670 203 V HN 0.501 nan 8.190 nan 0.000 0.461 204 D N 0.098 120.506 120.400 0.014 0.000 2.263 204 D HA -0.134 4.482 4.640 -0.041 0.000 0.208 204 D C 2.266 178.576 176.300 0.017 0.000 0.971 204 D CA 1.728 55.735 54.000 0.013 0.000 0.867 204 D CB -0.418 40.386 40.800 0.008 0.000 0.929 204 D HN 0.719 nan 8.370 nan 0.000 0.492 205 T N -1.611 112.955 114.554 0.021 0.000 3.007 205 T HA -0.053 4.272 4.350 -0.041 0.000 0.270 205 T C 1.855 176.581 174.700 0.043 0.000 1.107 205 T CA 0.447 62.565 62.100 0.030 0.000 1.118 205 T CB -0.273 68.615 68.868 0.034 0.000 0.889 205 T HN 0.170 nan 8.240 nan 0.000 0.506 206 L N 0.575 121.820 121.223 0.037 0.000 2.592 206 L HA 0.314 4.630 4.340 -0.041 0.000 0.227 206 L C 2.297 179.187 176.870 0.034 0.000 1.127 206 L CA 0.117 54.981 54.840 0.040 0.000 0.884 206 L CB 0.046 42.124 42.059 0.032 0.000 1.065 206 L HN 0.263 nan 8.230 nan 0.000 0.457 207 S N -0.322 115.395 115.700 0.028 0.000 2.554 207 S HA 0.311 4.756 4.470 -0.041 0.000 0.226 207 S C 0.242 174.857 174.600 0.024 0.000 0.980 207 S CA -0.370 57.844 58.200 0.023 0.000 0.939 207 S CB 0.307 63.517 63.200 0.016 0.000 0.832 207 S HN 0.272 nan 8.310 nan 0.000 0.486 208 I N 0.697 121.286 120.570 0.032 0.000 2.730 208 I HA 0.468 4.614 4.170 -0.041 0.000 0.298 208 I C -0.696 175.451 176.117 0.050 0.000 1.089 208 I CA -0.758 60.560 61.300 0.029 0.000 1.041 208 I CB 1.914 39.923 38.000 0.015 0.000 1.235 208 I HN -0.050 nan 8.210 nan 0.000 0.423 209 E N 4.207 124.435 120.200 0.047 0.000 2.404 209 E HA -0.017 4.308 4.350 -0.041 0.000 0.261 209 E C -0.090 176.570 176.600 0.099 0.000 1.074 209 E CA 0.245 56.691 56.400 0.077 0.000 0.917 209 E CB 1.046 30.780 29.700 0.056 0.000 0.965 209 E HN 0.597 nan 8.360 nan 0.000 0.433 210 F N 2.744 122.699 119.950 0.009 0.000 2.186 210 F HA -0.156 4.346 4.527 -0.042 0.000 0.299 210 F C 1.509 177.315 175.800 0.010 0.000 1.090 210 F CA 1.518 59.524 58.000 0.011 0.000 1.307 210 F CB 0.270 39.278 39.000 0.012 0.000 1.019 210 F HN 0.466 nan 8.300 nan 0.000 0.489 211 D N 0.194 120.611 120.400 0.028 0.000 2.183 211 D HA -0.130 4.485 4.640 -0.041 0.000 0.203 211 D C 2.135 178.371 176.300 -0.106 0.000 0.969 211 D CA 0.734 54.698 54.000 -0.059 0.000 0.842 211 D CB -0.197 40.627 40.800 0.042 0.000 0.957 211 D HN 0.245 nan 8.370 nan 0.000 0.484 212 K N 0.701 121.062 120.400 -0.065 0.000 2.057 212 K HA -0.106 4.189 4.320 -0.041 0.000 0.207 212 K C 2.212 178.750 176.600 -0.102 0.000 1.049 212 K CA 0.319 56.569 56.287 -0.063 0.000 0.931 212 K CB -0.626 31.858 32.500 -0.028 0.000 0.714 212 K HN 0.159 nan 8.250 nan 0.000 0.440 213 L N 1.859 122.995 121.223 -0.145 0.000 2.056 213 L HA -0.128 4.187 4.340 -0.041 0.000 0.207 213 L C 2.518 179.233 176.870 -0.258 0.000 1.078 213 L CA 1.737 56.472 54.840 -0.174 0.000 0.749 213 L CB -0.395 41.570 42.059 -0.157 0.000 0.901 213 L HN 0.097 nan 8.230 nan 0.000 0.433 214 K N -0.649 119.485 120.400 -0.444 0.000 2.009 214 K HA -0.165 4.130 4.320 -0.041 0.000 0.210 214 K C 1.834 178.310 176.600 -0.206 0.000 1.049 214 K CA 1.626 57.661 56.287 -0.419 0.000 0.929 214 K CB -0.768 31.383 32.500 -0.581 0.000 0.714 214 K HN 0.439 nan 8.250 nan 0.000 0.440 215 G N 0.390 109.095 108.800 -0.157 0.000 2.653 215 G HA2 -0.173 3.762 3.960 -0.041 0.000 0.212 215 G HA3 -0.173 3.762 3.960 -0.041 0.000 0.212 215 G C 1.126 175.980 174.900 -0.077 0.000 1.138 215 G CA 0.595 45.640 45.100 -0.092 0.000 0.782 215 G HN 0.323 nan 8.290 nan 0.000 0.535 216 M N -0.098 119.447 119.600 -0.090 0.000 2.858 216 M HA 0.355 4.811 4.480 -0.041 0.000 0.255 216 M C 1.864 178.125 176.300 -0.065 0.000 1.336 216 M CA 0.803 56.062 55.300 -0.068 0.000 1.220 216 M CB 0.286 32.848 32.600 -0.063 0.000 1.252 216 M HN 0.244 nan 8.290 nan 0.000 0.538 217 I N -2.865 117.657 120.570 -0.081 0.000 4.240 217 I HA 0.649 4.795 4.170 -0.041 0.000 0.331 217 I C 0.661 176.735 176.117 -0.071 0.000 1.381 217 I CA 0.010 61.269 61.300 -0.068 0.000 1.136 217 I CB -0.043 37.923 38.000 -0.057 0.000 1.137 217 I HN 0.335 nan 8.210 nan 0.000 0.411 218 G N 2.136 110.882 108.800 -0.089 0.000 2.712 218 G HA2 -0.250 3.686 3.960 -0.041 0.000 0.683 218 G HA3 -0.250 3.686 3.960 -0.041 0.000 0.683 218 G C 0.016 174.872 174.900 -0.074 0.000 1.320 218 G CA 0.261 45.316 45.100 -0.074 0.000 0.847 218 G HN 0.369 nan 8.290 nan 0.000 0.553 219 E N 0.061 120.244 120.200 -0.028 0.000 2.001 219 E HA 0.093 4.419 4.350 -0.041 0.000 0.195 219 E C 3.008 179.656 176.600 0.080 0.000 1.002 219 E CA 3.067 59.488 56.400 0.035 0.000 0.819 219 E CB -0.675 29.061 29.700 0.059 0.000 0.769 219 E HN 1.404 nan 8.360 nan 0.000 0.454 220 A N 1.050 123.903 122.820 0.054 0.000 1.873 220 A HA -0.270 4.025 4.320 -0.041 0.000 0.218 220 A C 2.079 179.720 177.584 0.094 0.000 1.193 220 A CA 2.297 54.376 52.037 0.070 0.000 0.629 220 A CB -0.680 18.326 19.000 0.010 0.000 0.826 220 A HN 0.239 nan 8.150 nan 0.000 0.447 221 K N -0.352 120.060 120.400 0.021 0.000 2.103 221 K HA -0.131 4.164 4.320 -0.041 0.000 0.207 221 K C 2.284 178.956 176.600 0.120 0.000 1.048 221 K CA 1.184 57.492 56.287 0.036 0.000 0.930 221 K CB -0.393 32.088 32.500 -0.032 0.000 0.716 221 K HN 0.482 nan 8.250 nan 0.000 0.444 222 A N 2.076 124.937 122.820 0.067 0.000 1.873 222 A HA -0.182 4.114 4.320 -0.041 0.000 0.215 222 A C 1.978 179.726 177.584 0.273 0.000 1.186 222 A CA 1.526 53.596 52.037 0.054 0.000 0.616 222 A CB -0.243 18.606 19.000 -0.251 0.000 0.823 222 A HN 0.215 nan 8.150 nan 0.000 0.442 223 K N -1.825 118.786 120.400 0.352 0.000 2.103 223 K HA -0.068 4.228 4.320 -0.041 0.000 0.204 223 K C 1.963 178.711 176.600 0.247 0.000 1.052 223 K CA 1.335 57.819 56.287 0.329 0.000 0.945 223 K CB -0.383 32.276 32.500 0.265 0.000 0.722 223 K HN 0.573 nan 8.250 nan 0.000 0.443 224 Y N 2.011 122.377 120.300 0.110 0.000 2.053 224 Y HA -0.263 4.260 4.550 -0.044 0.000 0.277 224 Y C 1.779 177.698 175.900 0.031 0.000 1.159 224 Y CA 1.651 59.791 58.100 0.068 0.000 1.125 224 Y CB -0.311 38.158 38.460 0.015 0.000 0.969 224 Y HN -0.099 nan 8.280 nan 0.000 0.492 225 L N -0.352 120.940 121.223 0.115 0.000 2.275 225 L HA -0.180 4.135 4.340 -0.041 0.000 0.215 225 L C 2.389 179.256 176.870 -0.006 0.000 1.119 225 L CA 0.945 55.778 54.840 -0.012 0.000 0.790 225 L CB -0.403 41.707 42.059 0.086 0.000 0.919 225 L HN 0.360 nan 8.230 nan 0.000 0.443 226 I N -1.089 119.521 120.570 0.067 0.000 2.277 226 I HA -0.217 3.929 4.170 -0.041 0.000 0.243 226 I C 2.549 178.693 176.117 0.046 0.000 1.094 226 I CA 0.800 62.149 61.300 0.081 0.000 1.393 226 I CB -0.040 38.054 38.000 0.158 0.000 1.078 226 I HN 0.158 nan 8.210 nan 0.000 0.417 227 S N 1.210 116.938 115.700 0.047 0.000 2.368 227 S HA -0.246 4.200 4.470 -0.041 0.000 0.226 227 S C 1.969 176.595 174.600 0.044 0.000 1.044 227 S CA 1.606 59.838 58.200 0.054 0.000 1.062 227 S CB -0.628 62.638 63.200 0.109 0.000 0.931 227 S HN 0.315 nan 8.310 nan 0.000 0.440 228 L N 1.017 122.219 121.223 -0.035 0.000 2.046 228 L HA -0.120 4.196 4.340 -0.041 0.000 0.208 228 L C 2.714 179.617 176.870 0.055 0.000 1.077 228 L CA 1.248 56.076 54.840 -0.020 0.000 0.747 228 L CB -0.594 41.307 42.059 -0.264 0.000 0.896 228 L HN 0.359 nan 8.230 nan 0.000 0.432 229 A N -0.340 122.492 122.820 0.019 0.000 2.067 229 A HA -0.133 4.162 4.320 -0.041 0.000 0.219 229 A C 2.325 179.931 177.584 0.036 0.000 1.158 229 A CA 1.149 53.208 52.037 0.037 0.000 0.661 229 A CB -0.351 18.665 19.000 0.027 0.000 0.801 229 A HN 0.353 nan 8.150 nan 0.000 0.452 230 R N -1.882 118.638 120.500 0.033 0.000 2.173 230 R HA 0.052 4.367 4.340 -0.041 0.000 0.208 230 R C -0.071 176.240 176.300 0.019 0.000 1.035 230 R CA 0.620 56.734 56.100 0.023 0.000 1.004 230 R CB 0.236 30.548 30.300 0.020 0.000 0.917 230 R HN 0.332 nan 8.270 nan 0.000 0.462 231 D N 0.085 120.507 120.400 0.036 0.000 2.924 231 D HA -0.105 4.510 4.640 -0.041 0.000 0.224 231 D C -0.379 175.942 176.300 0.036 0.000 1.080 231 D CA 0.460 54.476 54.000 0.027 0.000 0.781 231 D CB -1.001 39.782 40.800 -0.029 0.000 1.087 231 D HN 0.264 nan 8.370 nan 0.000 0.441 232 E N -0.299 119.938 120.200 0.061 0.000 2.548 232 E HA 0.025 4.351 4.350 -0.041 0.000 0.206 232 E C -0.047 176.594 176.600 0.068 0.000 1.005 232 E CA -0.384 56.042 56.400 0.042 0.000 0.951 232 E CB 0.493 30.209 29.700 0.025 0.000 1.035 232 E HN 0.425 nan 8.360 nan 0.000 0.470 233 Y N 1.899 122.191 120.300 -0.013 0.000 2.365 233 Y HA 0.259 4.785 4.550 -0.039 0.000 0.340 233 Y C -0.084 175.819 175.900 0.005 0.000 1.016 233 Y CA -0.182 57.909 58.100 -0.016 0.000 1.196 233 Y CB 0.446 38.883 38.460 -0.038 0.000 1.167 233 Y HN -0.174 nan 8.280 nan 0.000 0.509 234 N N 4.241 122.656 118.700 -0.474 0.000 2.926 234 N HA 0.031 4.747 4.740 -0.041 0.000 0.201 234 N C -1.866 173.407 175.510 -0.394 0.000 1.419 234 N CA -0.308 52.528 53.050 -0.356 0.000 0.838 234 N CB 0.262 38.676 38.487 -0.122 0.000 1.534 234 N HN 0.574 nan 8.380 nan 0.000 0.569 235 E N 0.511 120.329 120.200 -0.637 0.000 2.313 235 E HA 0.497 4.823 4.350 -0.041 0.000 0.272 235 E C -2.138 174.336 176.600 -0.210 0.000 1.038 235 E CA -1.705 54.472 56.400 -0.371 0.000 0.863 235 E CB 0.417 29.891 29.700 -0.377 0.000 1.060 235 E HN 0.303 nan 8.360 nan 0.000 0.402 236 P HA 0.189 nan 4.420 nan 0.000 0.274 236 P C -0.162 177.109 177.300 -0.048 0.000 1.237 236 P CA -0.520 62.541 63.100 -0.065 0.000 0.793 236 P CB 0.389 32.064 31.700 -0.041 0.000 0.977 237 I N 1.966 122.527 120.570 -0.015 0.000 2.472 237 I HA 0.023 4.168 4.170 -0.041 0.000 0.305 237 I C 0.862 176.992 176.117 0.023 0.000 1.196 237 I CA 0.301 61.607 61.300 0.011 0.000 1.613 237 I CB -1.120 36.919 38.000 0.064 0.000 1.501 237 I HN 0.235 nan 8.210 nan 0.000 0.754 238 R N 2.689 123.195 120.500 0.009 0.000 2.459 238 R HA 0.589 4.904 4.340 -0.041 0.000 0.281 238 R C 0.026 176.349 176.300 0.037 0.000 1.050 238 R CA -0.654 55.458 56.100 0.019 0.000 1.055 238 R CB -0.339 29.966 30.300 0.008 0.000 1.045 238 R HN 0.246 nan 8.270 nan 0.000 0.495 239 T N 2.658 117.235 114.554 0.039 0.000 2.926 239 T HA 0.138 4.463 4.350 -0.041 0.000 0.307 239 T C 0.115 174.842 174.700 0.044 0.000 1.059 239 T CA -0.269 61.858 62.100 0.045 0.000 1.122 239 T CB 0.236 69.126 68.868 0.037 0.000 0.972 239 T HN 0.331 nan 8.240 nan 0.000 0.545 240 R N 1.765 122.295 120.500 0.050 0.000 2.310 240 R HA 0.482 4.798 4.340 -0.041 0.000 0.324 240 R C -1.072 175.256 176.300 0.046 0.000 0.955 240 R CA -0.607 55.523 56.100 0.051 0.000 0.830 240 R CB 1.383 31.719 30.300 0.060 0.000 1.154 240 R HN 0.376 nan 8.270 nan 0.000 0.458 241 V N 3.582 123.526 119.914 0.049 0.000 2.394 241 V HA 0.299 4.394 4.120 -0.041 0.000 0.282 241 V C 0.468 176.607 176.094 0.076 0.000 1.031 241 V CA -0.973 61.358 62.300 0.052 0.000 0.881 241 V CB 1.347 33.205 31.823 0.060 0.000 0.982 241 V HN 0.613 nan 8.190 nan 0.000 0.451 242 R N 4.155 124.697 120.500 0.069 0.000 2.484 242 R HA 0.140 4.455 4.340 -0.041 0.000 0.293 242 R C 1.165 177.621 176.300 0.260 0.000 1.023 242 R CA 0.194 56.367 56.100 0.121 0.000 1.037 242 R CB 0.463 30.813 30.300 0.083 0.000 0.951 242 R HN 0.590 nan 8.270 nan 0.000 0.418 243 K N 1.450 121.990 120.400 0.234 0.000 2.186 243 K HA 0.039 4.335 4.320 -0.041 0.000 0.202 243 K C 0.136 176.886 176.600 0.250 0.000 1.052 243 K CA 0.934 57.358 56.287 0.228 0.000 0.965 243 K CB 0.194 32.748 32.500 0.091 0.000 0.746 243 K HN 0.692 nan 8.250 nan 0.000 0.457 244 S N 0.253 116.119 115.700 0.276 0.000 2.546 244 S HA 0.536 4.982 4.470 -0.041 0.000 0.272 244 S C -0.670 174.115 174.600 0.307 0.000 1.140 244 S CA -1.016 57.317 58.200 0.221 0.000 0.920 244 S CB 1.749 64.978 63.200 0.048 0.000 1.083 244 S HN -0.023 nan 8.310 nan 0.000 0.476 245 I N 2.451 123.267 120.570 0.411 0.000 2.382 245 I HA 0.702 4.847 4.170 -0.041 0.000 0.286 245 I C 0.490 176.802 176.117 0.325 0.000 1.002 245 I CA -0.139 61.357 61.300 0.325 0.000 1.135 245 I CB 1.095 39.282 38.000 0.311 0.000 1.288 245 I HN 1.052 nan 8.210 nan 0.000 0.448 246 G N 5.431 114.361 108.800 0.217 0.000 2.690 246 G HA2 0.697 4.632 3.960 -0.041 0.000 0.291 246 G HA3 0.697 4.632 3.960 -0.041 0.000 0.291 246 G C -1.538 173.448 174.900 0.144 0.000 1.403 246 G CA -0.711 44.496 45.100 0.179 0.000 0.864 246 G HN 0.484 nan 8.290 nan 0.000 0.480 247 R N -0.070 120.509 120.500 0.132 0.000 2.599 247 R HA 0.773 5.088 4.340 -0.041 0.000 0.295 247 R C -1.520 174.825 176.300 0.076 0.000 0.963 247 R CA -0.711 55.456 56.100 0.110 0.000 0.883 247 R CB 1.675 32.057 30.300 0.136 0.000 1.171 247 R HN 0.518 nan 8.270 nan 0.000 0.450 248 I N 5.146 125.753 120.570 0.061 0.000 2.498 248 I HA 0.541 4.686 4.170 -0.041 0.000 0.290 248 I C -1.183 174.961 176.117 0.046 0.000 1.032 248 I CA -0.972 60.354 61.300 0.043 0.000 1.073 248 I CB 1.990 40.005 38.000 0.025 0.000 1.251 248 I HN 0.577 nan 8.210 nan 0.000 0.426 249 V N 2.130 122.072 119.914 0.046 0.000 2.823 249 V HA 0.651 4.746 4.120 -0.041 0.000 0.312 249 V C -0.274 175.824 176.094 0.007 0.000 1.072 249 V CA -0.476 61.858 62.300 0.058 0.000 0.937 249 V CB 1.504 33.400 31.823 0.122 0.000 1.013 249 V HN 0.674 nan 8.190 nan 0.000 0.430 250 T N 5.759 120.312 114.554 -0.002 0.000 2.799 250 T HA 0.561 4.886 4.350 -0.041 0.000 0.286 250 T C 0.198 174.798 174.700 -0.168 0.000 0.973 250 T CA -0.423 61.634 62.100 -0.073 0.000 1.035 250 T CB 0.923 69.772 68.868 -0.032 0.000 0.932 250 T HN 0.709 nan 8.240 nan 0.000 0.469 251 M N 2.301 121.665 119.600 -0.394 0.000 2.202 251 M HA 0.320 4.775 4.480 -0.041 0.000 0.316 251 M C 1.476 177.649 176.300 -0.211 0.000 1.138 251 M CA -0.583 54.306 55.300 -0.685 0.000 1.151 251 M CB 0.365 32.477 32.600 -0.814 0.000 1.422 251 M HN 0.414 nan 8.290 nan 0.000 0.471 252 K N 1.171 121.528 120.400 -0.072 0.000 2.400 252 K HA 0.081 4.376 4.320 -0.041 0.000 0.194 252 K C -0.402 176.210 176.600 0.020 0.000 1.033 252 K CA 0.697 57.006 56.287 0.037 0.000 1.021 252 K CB 0.386 32.951 32.500 0.108 0.000 0.808 252 K HN 0.728 nan 8.250 nan 0.000 0.505 253 R N -0.283 120.202 120.500 -0.026 0.000 2.629 253 R HA 0.387 4.702 4.340 -0.041 0.000 0.266 253 R C -1.292 174.974 176.300 -0.057 0.000 1.051 253 R CA -0.949 55.138 56.100 -0.022 0.000 0.895 253 R CB 0.074 30.377 30.300 0.004 0.000 1.246 253 R HN -0.191 nan 8.270 nan 0.000 0.459 254 N N 0.938 119.611 118.700 -0.046 0.000 2.357 254 N HA 0.055 4.771 4.740 -0.041 0.000 0.257 254 N C -0.775 174.709 175.510 -0.043 0.000 1.250 254 N CA 0.368 53.386 53.050 -0.052 0.000 0.862 254 N CB 1.183 39.649 38.487 -0.036 0.000 1.066 254 N HN 0.561 nan 8.380 nan 0.000 0.468 255 S N 0.919 116.588 115.700 -0.052 0.000 2.548 255 S HA 0.361 4.806 4.470 -0.041 0.000 0.276 255 S C 0.337 174.917 174.600 -0.032 0.000 1.129 255 S CA -0.744 57.436 58.200 -0.033 0.000 0.931 255 S CB 1.172 64.359 63.200 -0.023 0.000 1.068 255 S HN 0.546 nan 8.310 nan 0.000 0.480 256 R N 2.282 122.769 120.500 -0.021 0.000 2.393 256 R HA 0.233 4.548 4.340 -0.041 0.000 0.244 256 R C 0.248 176.540 176.300 -0.014 0.000 0.920 256 R CA -0.093 55.995 56.100 -0.019 0.000 1.076 256 R CB 0.145 30.436 30.300 -0.015 0.000 1.119 256 R HN 0.515 nan 8.270 nan 0.000 0.524 257 N N 1.357 120.050 118.700 -0.011 0.000 2.414 257 N HA -0.023 4.692 4.740 -0.041 0.000 0.256 257 N C 0.925 176.429 175.510 -0.010 0.000 1.029 257 N CA -0.108 52.938 53.050 -0.006 0.000 0.948 257 N CB 1.235 39.723 38.487 0.002 0.000 1.102 257 N HN 0.033 nan 8.380 nan 0.000 0.496 258 L N 4.371 125.587 121.223 -0.012 0.000 2.021 258 L HA -0.189 4.127 4.340 -0.041 0.000 0.215 258 L C 1.938 178.789 176.870 -0.032 0.000 1.074 258 L CA 1.868 56.696 54.840 -0.021 0.000 0.760 258 L CB -0.202 41.853 42.059 -0.007 0.000 0.889 258 L HN 0.615 nan 8.230 nan 0.000 0.433 259 E N -0.508 119.684 120.200 -0.012 0.000 2.347 259 E HA -0.146 4.180 4.350 -0.041 0.000 0.196 259 E C 1.945 178.538 176.600 -0.012 0.000 1.008 259 E CA 0.821 57.215 56.400 -0.009 0.000 0.852 259 E CB -0.037 29.671 29.700 0.012 0.000 0.783 259 E HN 0.695 nan 8.360 nan 0.000 0.505 260 E N -0.017 120.185 120.200 0.005 0.000 2.276 260 E HA 0.086 4.411 4.350 -0.041 0.000 0.193 260 E C 2.050 178.711 176.600 0.101 0.000 0.983 260 E CA 0.062 56.490 56.400 0.047 0.000 0.861 260 E CB 0.196 29.928 29.700 0.054 0.000 0.817 260 E HN 0.202 nan 8.360 nan 0.000 0.485 261 I N 1.393 121.982 120.570 0.033 0.000 2.333 261 I HA -0.197 3.948 4.170 -0.041 0.000 0.246 261 I C 2.182 178.265 176.117 -0.056 0.000 1.106 261 I CA 0.842 62.161 61.300 0.032 0.000 1.411 261 I CB -0.122 37.851 38.000 -0.044 0.000 1.082 261 I HN -0.053 nan 8.210 nan 0.000 0.420 262 K N 0.853 121.114 120.400 -0.232 0.000 2.032 262 K HA -0.226 4.069 4.320 -0.041 0.000 0.218 262 K C -0.323 175.852 176.600 -0.708 0.000 1.054 262 K CA 2.195 58.092 56.287 -0.649 0.000 0.941 262 K CB -1.541 30.601 32.500 -0.596 0.000 0.720 262 K HN 0.225 nan 8.250 nan 0.000 0.449 263 P HA -0.200 nan 4.420 nan 0.000 0.216 263 P C 0.935 178.111 177.300 -0.206 0.000 1.154 263 P CA 1.552 64.534 63.100 -0.198 0.000 0.865 263 P CB -0.079 31.479 31.700 -0.238 0.000 0.789 264 Y N -1.597 118.634 120.300 -0.115 0.000 2.220 264 Y HA -0.104 4.421 4.550 -0.042 0.000 0.291 264 Y C 2.302 178.155 175.900 -0.078 0.000 1.129 264 Y CA 0.519 58.578 58.100 -0.068 0.000 1.161 264 Y CB -1.246 37.178 38.460 -0.061 0.000 0.997 264 Y HN -0.126 nan 8.280 nan 0.000 0.522 265 L N -0.681 120.531 121.223 -0.019 0.000 2.012 265 L HA -0.211 4.104 4.340 -0.041 0.000 0.210 265 L C 1.924 178.798 176.870 0.007 0.000 1.073 265 L CA 1.786 56.582 54.840 -0.074 0.000 0.748 265 L CB -1.095 40.827 42.059 -0.229 0.000 0.891 265 L HN 0.083 nan 8.230 nan 0.000 0.431 266 F N 0.110 119.978 119.950 -0.137 0.000 2.171 266 F HA -0.125 4.377 4.527 -0.042 0.000 0.300 266 F C 2.799 178.546 175.800 -0.089 0.000 1.090 266 F CA 1.354 59.187 58.000 -0.279 0.000 1.293 266 F CB -1.146 37.703 39.000 -0.251 0.000 1.013 266 F HN 0.185 nan 8.300 nan 0.000 0.486 267 R N 0.322 120.914 120.500 0.153 0.000 2.152 267 R HA -0.090 4.226 4.340 -0.041 0.000 0.232 267 R C 2.226 178.598 176.300 0.120 0.000 1.117 267 R CA 1.069 57.236 56.100 0.111 0.000 0.981 267 R CB -0.257 30.074 30.300 0.052 0.000 0.870 267 R HN 0.226 nan 8.270 nan 0.000 0.451 268 A N 0.804 123.701 122.820 0.128 0.000 1.897 268 A HA -0.078 4.217 4.320 -0.041 0.000 0.215 268 A C 2.052 179.767 177.584 0.218 0.000 1.181 268 A CA 0.958 53.082 52.037 0.145 0.000 0.620 268 A CB -0.325 18.744 19.000 0.115 0.000 0.821 268 A HN 0.284 nan 8.150 nan 0.000 0.443 269 I N -0.200 120.509 120.570 0.231 0.000 2.163 269 I HA -0.242 3.903 4.170 -0.041 0.000 0.243 269 I C 2.503 178.859 176.117 0.398 0.000 1.085 269 I CA 1.340 62.859 61.300 0.365 0.000 1.347 269 I CB -0.320 37.822 38.000 0.236 0.000 1.044 269 I HN 0.242 nan 8.210 nan 0.000 0.408 270 E N 0.920 121.295 120.200 0.292 0.000 2.049 270 E HA -0.247 4.078 4.350 -0.041 0.000 0.198 270 E C 2.086 178.845 176.600 0.264 0.000 1.007 270 E CA 1.509 58.070 56.400 0.268 0.000 0.809 270 E CB -0.364 29.454 29.700 0.197 0.000 0.749 270 E HN 0.574 nan 8.360 nan 0.000 0.450 271 E N 0.287 120.599 120.200 0.186 0.000 2.106 271 E HA -0.062 4.264 4.350 -0.041 0.000 0.192 271 E C 2.227 178.967 176.600 0.234 0.000 0.984 271 E CA 0.723 57.198 56.400 0.126 0.000 0.806 271 E CB -0.045 29.683 29.700 0.047 0.000 0.750 271 E HN 0.034 nan 8.360 nan 0.000 0.458 272 S N 0.292 116.167 115.700 0.292 0.000 2.368 272 S HA -0.138 4.307 4.470 -0.041 0.000 0.225 272 S C 1.735 176.458 174.600 0.204 0.000 1.030 272 S CA 0.918 59.314 58.200 0.327 0.000 0.999 272 S CB -0.267 63.271 63.200 0.563 0.000 0.844 272 S HN 0.307 nan 8.310 nan 0.000 0.459 273 Y N 0.019 120.394 120.300 0.124 0.000 2.242 273 Y HA -0.152 4.374 4.550 -0.040 0.000 0.291 273 Y C 2.150 178.095 175.900 0.074 0.000 1.137 273 Y CA 1.377 59.478 58.100 0.001 0.000 1.181 273 Y CB -0.417 38.045 38.460 0.005 0.000 0.989 273 Y HN 0.263 nan 8.280 nan 0.000 0.527 274 Y N 1.083 121.477 120.300 0.155 0.000 2.040 274 Y HA -0.393 4.131 4.550 -0.043 0.000 0.275 274 Y C 2.332 178.256 175.900 0.039 0.000 1.171 274 Y CA 2.220 60.373 58.100 0.088 0.000 1.123 274 Y CB -0.293 38.218 38.460 0.086 0.000 0.963 274 Y HN -0.020 nan 8.280 nan 0.000 0.493 275 K N -0.187 120.362 120.400 0.248 0.000 2.103 275 K HA -0.191 4.104 4.320 -0.041 0.000 0.207 275 K C 2.018 178.622 176.600 0.008 0.000 1.048 275 K CA 1.653 58.019 56.287 0.131 0.000 0.930 275 K CB -0.439 32.151 32.500 0.150 0.000 0.716 275 K HN 0.379 nan 8.250 nan 0.000 0.444 276 L N 0.881 122.065 121.223 -0.065 0.000 1.990 276 L HA -0.193 4.122 4.340 -0.041 0.000 0.213 276 L C 0.694 177.467 176.870 -0.161 0.000 1.072 276 L CA 1.008 55.742 54.840 -0.176 0.000 0.755 276 L CB -0.813 41.025 42.059 -0.368 0.000 0.889 276 L HN 0.404 nan 8.230 nan 0.000 0.432 277 D N 0.563 120.891 120.400 -0.121 0.000 3.508 277 D HA -0.200 4.416 4.640 -0.041 0.000 0.232 277 D C 0.518 176.758 176.300 -0.101 0.000 1.131 277 D CA 0.752 54.689 54.000 -0.106 0.000 1.040 277 D CB -0.113 40.624 40.800 -0.105 0.000 0.879 277 D HN 0.468 nan 8.370 nan 0.000 0.407 278 K N -0.827 119.528 120.400 -0.076 0.000 3.578 278 K HA -0.237 4.058 4.320 -0.041 0.000 0.270 278 K C 0.751 177.310 176.600 -0.069 0.000 1.003 278 K CA 1.380 57.632 56.287 -0.059 0.000 1.128 278 K CB -1.072 31.393 32.500 -0.057 0.000 1.341 278 K HN 0.558 nan 8.250 nan 0.000 0.499 279 R N 0.903 121.330 120.500 -0.123 0.000 2.641 279 R HA 0.291 4.607 4.340 -0.041 0.000 0.269 279 R C 0.438 176.709 176.300 -0.048 0.000 1.074 279 R CA 0.092 56.105 56.100 -0.144 0.000 1.133 279 R CB 0.398 30.475 30.300 -0.372 0.000 1.029 279 R HN 0.023 nan 8.270 nan 0.000 0.488 280 I N 3.952 124.571 120.570 0.083 0.000 2.542 280 I HA 0.225 4.371 4.170 -0.041 0.000 0.278 280 I C -2.392 173.861 176.117 0.227 0.000 1.069 280 I CA -2.669 58.700 61.300 0.115 0.000 1.100 280 I CB 1.353 39.407 38.000 0.089 0.000 1.204 280 I HN 0.374 nan 8.210 nan 0.000 0.470 281 P HA 0.297 nan 4.420 nan 0.000 0.280 281 P C 0.160 177.536 177.300 0.126 0.000 1.244 281 P CA -0.375 62.804 63.100 0.133 0.000 0.784 281 P CB 1.633 33.400 31.700 0.111 0.000 0.913 282 K N 1.013 121.464 120.400 0.085 0.000 2.444 282 K HA 0.323 4.619 4.320 -0.041 0.000 0.193 282 K C 0.546 177.278 176.600 0.220 0.000 1.024 282 K CA 0.219 56.585 56.287 0.131 0.000 1.077 282 K CB 0.372 32.927 32.500 0.091 0.000 0.833 282 K HN 0.566 nan 8.250 nan 0.000 0.517 283 A N 1.009 123.940 122.820 0.185 0.000 2.572 283 A HA 0.671 4.966 4.320 -0.041 0.000 0.295 283 A C -1.661 176.050 177.584 0.210 0.000 1.072 283 A CA -0.702 51.452 52.037 0.195 0.000 0.691 283 A CB 1.461 20.517 19.000 0.094 0.000 1.291 283 A HN 0.149 nan 8.150 nan 0.000 0.404 284 I N 1.005 121.673 120.570 0.164 0.000 2.752 284 I HA 0.526 4.671 4.170 -0.041 0.000 0.295 284 I C -1.750 174.326 176.117 -0.069 0.000 1.219 284 I CA -0.387 60.931 61.300 0.031 0.000 1.030 284 I CB 1.974 40.011 38.000 0.062 0.000 1.259 284 I HN 0.835 nan 8.210 nan 0.000 0.423 285 H N 5.819 124.775 119.070 -0.190 0.000 2.759 285 H HA 0.406 4.938 4.556 -0.039 0.000 0.354 285 H C -1.225 174.017 175.328 -0.142 0.000 1.074 285 H CA -0.643 55.328 56.048 -0.128 0.000 1.226 285 H CB 2.720 32.420 29.762 -0.102 0.000 1.648 285 H HN 0.257 nan 8.280 nan 0.000 0.529 286 V N 4.164 124.066 119.914 -0.021 0.000 2.407 286 V HA 0.162 4.257 4.120 -0.041 0.000 0.278 286 V C 0.159 176.253 176.094 -0.001 0.000 1.037 286 V CA -0.638 61.646 62.300 -0.026 0.000 0.900 286 V CB 1.507 33.311 31.823 -0.031 0.000 0.983 286 V HN 0.409 nan 8.190 nan 0.000 0.459 287 V N 4.371 124.282 119.914 -0.006 0.000 2.384 287 V HA 0.770 4.865 4.120 -0.041 0.000 0.287 287 V C 0.313 176.398 176.094 -0.014 0.000 1.020 287 V CA -0.481 61.817 62.300 -0.004 0.000 0.850 287 V CB 1.461 33.282 31.823 -0.003 0.000 0.987 287 V HN 0.966 nan 8.190 nan 0.000 0.436 288 A N 4.901 127.711 122.820 -0.017 0.000 2.318 288 A HA 0.821 5.116 4.320 -0.041 0.000 0.317 288 A C -0.653 176.916 177.584 -0.025 0.000 1.159 288 A CA -0.547 51.474 52.037 -0.027 0.000 0.799 288 A CB 1.414 20.396 19.000 -0.031 0.000 1.194 288 A HN 0.677 nan 8.150 nan 0.000 0.479 289 V N 3.326 123.222 119.914 -0.030 0.000 2.364 289 V HA 0.433 4.529 4.120 -0.041 0.000 0.272 289 V C 1.105 177.180 176.094 -0.031 0.000 1.036 289 V CA 0.063 62.347 62.300 -0.026 0.000 0.880 289 V CB 0.594 32.403 31.823 -0.023 0.000 0.991 289 V HN 1.098 nan 8.190 nan 0.000 0.460 290 T N 1.311 115.850 114.554 -0.026 0.000 2.833 290 T HA 0.224 4.550 4.350 -0.041 0.000 0.312 290 T C 1.100 175.785 174.700 -0.024 0.000 1.085 290 T CA -0.112 61.972 62.100 -0.027 0.000 0.955 290 T CB 0.642 69.496 68.868 -0.022 0.000 1.353 290 T HN 0.620 nan 8.240 nan 0.000 0.544 291 E N 1.199 121.386 120.200 -0.022 0.000 2.058 291 E HA -0.144 4.182 4.350 -0.041 0.000 0.194 291 E C 0.759 177.351 176.600 -0.015 0.000 0.997 291 E CA 1.704 58.092 56.400 -0.020 0.000 0.801 291 E CB -0.282 29.407 29.700 -0.018 0.000 0.746 291 E HN 0.822 nan 8.360 nan 0.000 0.450 292 D N -0.083 120.309 120.400 -0.014 0.000 2.738 292 D HA 0.168 4.784 4.640 -0.041 0.000 0.246 292 D C -0.062 176.232 176.300 -0.010 0.000 1.270 292 D CA -0.443 53.550 54.000 -0.011 0.000 0.833 292 D CB -0.291 40.503 40.800 -0.011 0.000 1.040 292 D HN -0.047 nan 8.370 nan 0.000 0.487 293 L N 0.201 121.418 121.223 -0.010 0.000 3.762 293 L HA -0.242 4.073 4.340 -0.041 0.000 0.460 293 L C -0.581 176.283 176.870 -0.010 0.000 1.255 293 L CA 0.654 55.489 54.840 -0.009 0.000 0.783 293 L CB -1.311 40.745 42.059 -0.005 0.000 1.600 293 L HN 0.246 nan 8.230 nan 0.000 0.862 294 D N 0.103 120.495 120.400 -0.013 0.000 2.256 294 D HA 0.632 5.247 4.640 -0.041 0.000 0.246 294 D C -0.102 176.190 176.300 -0.013 0.000 1.042 294 D CA -0.355 53.638 54.000 -0.012 0.000 0.841 294 D CB 1.072 41.865 40.800 -0.012 0.000 1.223 294 D HN 0.174 nan 8.370 nan 0.000 0.470 295 I N 2.998 123.561 120.570 -0.012 0.000 2.331 295 I HA 0.370 4.516 4.170 -0.041 0.000 0.292 295 I C -0.492 175.619 176.117 -0.009 0.000 0.998 295 I CA -0.859 60.434 61.300 -0.011 0.000 1.267 295 I CB 1.600 39.593 38.000 -0.011 0.000 1.386 295 I HN 0.059 nan 8.210 nan 0.000 0.476 296 V N 4.587 124.496 119.914 -0.009 0.000 2.531 296 V HA 0.465 4.561 4.120 -0.041 0.000 0.301 296 V C -0.348 175.746 176.094 0.000 0.000 1.034 296 V CA -0.485 61.811 62.300 -0.006 0.000 0.865 296 V CB 1.766 33.583 31.823 -0.011 0.000 0.995 296 V HN 0.775 nan 8.190 nan 0.000 0.424 297 S N 5.153 120.860 115.700 0.012 0.000 2.500 297 S HA 0.772 5.217 4.470 -0.041 0.000 0.301 297 S C -0.735 173.877 174.600 0.021 0.000 1.092 297 S CA -1.014 57.207 58.200 0.034 0.000 1.030 297 S CB 1.882 65.130 63.200 0.080 0.000 1.031 297 S HN 0.602 nan 8.310 nan 0.000 0.483 298 R N 1.215 121.710 120.500 -0.008 0.000 2.561 298 R HA 0.793 5.108 4.340 -0.041 0.000 0.297 298 R C 0.083 176.275 176.300 -0.180 0.000 0.969 298 R CA -0.561 55.499 56.100 -0.067 0.000 0.879 298 R CB 1.734 31.997 30.300 -0.062 0.000 1.178 298 R HN 0.857 nan 8.270 nan 0.000 0.445 299 G N 0.608 109.177 108.800 -0.384 0.000 2.949 299 G HA2 0.751 4.686 3.960 -0.041 0.000 0.285 299 G HA3 0.751 4.686 3.960 -0.041 0.000 0.285 299 G C -1.393 173.204 174.900 -0.504 0.000 1.395 299 G CA -0.629 44.008 45.100 -0.771 0.000 0.901 299 G HN 0.381 nan 8.290 nan 0.000 0.519 300 R N -0.793 119.430 120.500 -0.463 0.000 2.563 300 R HA 0.517 4.833 4.340 -0.041 0.000 0.262 300 R C -1.385 174.698 176.300 -0.363 0.000 1.128 300 R CA -0.394 55.482 56.100 -0.374 0.000 0.969 300 R CB 1.652 31.722 30.300 -0.383 0.000 1.251 300 R HN 0.593 nan 8.270 nan 0.000 0.442 301 T N 4.036 118.375 114.554 -0.358 0.000 2.867 301 T HA 0.541 4.867 4.350 -0.041 0.000 0.282 301 T C -0.935 173.482 174.700 -0.471 0.000 1.000 301 T CA -0.033 61.914 62.100 -0.255 0.000 1.042 301 T CB 0.486 69.289 68.868 -0.108 0.000 0.973 301 T HN 0.274 nan 8.240 nan 0.000 0.465 302 F N 2.711 122.588 119.950 -0.123 0.000 2.561 302 F HA 0.413 4.915 4.527 -0.042 0.000 0.321 302 F C -1.540 174.132 175.800 -0.213 0.000 1.065 302 F CA -2.385 55.466 58.000 -0.248 0.000 0.934 302 F CB 2.000 40.727 39.000 -0.455 0.000 1.215 302 F HN 0.354 nan 8.300 nan 0.000 0.471 303 P HA 0.045 nan 4.420 nan 0.000 0.255 303 P C -0.965 176.402 177.300 0.111 0.000 1.427 303 P CA 0.676 63.806 63.100 0.052 0.000 0.863 303 P CB -0.309 31.446 31.700 0.091 0.000 1.444 304 H N -3.871 115.299 119.070 0.168 0.000 2.967 304 H HA 0.492 5.024 4.556 -0.041 0.000 0.318 304 H C -0.657 174.713 175.328 0.070 0.000 1.375 304 H CA -1.039 55.065 56.048 0.092 0.000 1.132 304 H CB 0.617 30.410 29.762 0.051 0.000 1.848 304 H HN -0.088 nan 8.280 nan 0.000 0.524 305 G N 0.529 109.473 108.800 0.239 0.000 2.527 305 G HA2 0.433 4.368 3.960 -0.041 0.000 0.248 305 G HA3 0.433 4.368 3.960 -0.041 0.000 0.248 305 G C -0.226 174.766 174.900 0.155 0.000 1.231 305 G CA -0.723 44.473 45.100 0.159 0.000 0.838 305 G HN 0.488 nan 8.290 nan 0.000 0.570 306 I N 1.655 122.281 120.570 0.093 0.000 2.304 306 I HA 0.174 4.320 4.170 -0.041 0.000 0.291 306 I C 0.985 177.197 176.117 0.159 0.000 1.018 306 I CA -0.357 60.971 61.300 0.047 0.000 1.260 306 I CB 1.413 39.481 38.000 0.113 0.000 1.390 306 I HN 0.528 nan 8.210 nan 0.000 0.475 307 S N 5.391 121.132 115.700 0.068 0.000 2.592 307 S HA 0.170 4.616 4.470 -0.041 0.000 0.271 307 S C 1.116 175.689 174.600 -0.046 0.000 1.326 307 S CA -0.564 57.654 58.200 0.030 0.000 1.024 307 S CB 1.368 64.541 63.200 -0.044 0.000 0.921 307 S HN 0.744 nan 8.310 nan 0.000 0.527 308 K N 0.650 120.852 120.400 -0.331 0.000 2.113 308 K HA -0.200 4.096 4.320 -0.041 0.000 0.208 308 K C 1.703 178.167 176.600 -0.227 0.000 1.047 308 K CA 1.951 57.849 56.287 -0.648 0.000 0.928 308 K CB -0.171 31.857 32.500 -0.786 0.000 0.716 308 K HN 0.746 nan 8.250 nan 0.000 0.446 309 E N -0.709 119.377 120.200 -0.189 0.000 2.122 309 E HA -0.050 4.276 4.350 -0.041 0.000 0.190 309 E C 1.717 178.319 176.600 0.004 0.000 0.977 309 E CA 1.145 57.453 56.400 -0.153 0.000 0.820 309 E CB 0.041 29.617 29.700 -0.205 0.000 0.770 309 E HN 0.222 nan 8.360 nan 0.000 0.462 310 T N 0.483 115.043 114.554 0.009 0.000 2.665 310 T HA -0.269 4.056 4.350 -0.041 0.000 0.268 310 T C 1.862 176.654 174.700 0.154 0.000 1.035 310 T CA 1.558 63.691 62.100 0.054 0.000 1.151 310 T CB -0.487 68.369 68.868 -0.021 0.000 0.862 310 T HN 0.305 nan 8.240 nan 0.000 0.438 311 A N 0.402 123.357 122.820 0.225 0.000 1.873 311 A HA -0.164 4.131 4.320 -0.041 0.000 0.218 311 A C 2.019 179.790 177.584 0.311 0.000 1.193 311 A CA 1.810 54.056 52.037 0.348 0.000 0.629 311 A CB -1.320 18.021 19.000 0.567 0.000 0.826 311 A HN 0.610 nan 8.150 nan 0.000 0.447 312 Y N 0.098 120.453 120.300 0.091 0.000 2.069 312 Y HA -0.295 4.230 4.550 -0.041 0.000 0.278 312 Y C 3.302 179.279 175.900 0.128 0.000 1.175 312 Y CA 2.170 60.295 58.100 0.041 0.000 1.134 312 Y CB -0.236 38.100 38.460 -0.207 0.000 0.965 312 Y HN 0.441 nan 8.280 nan 0.000 0.498 313 S N -0.589 115.263 115.700 0.252 0.000 2.368 313 S HA -0.211 4.235 4.470 -0.041 0.000 0.224 313 S C 1.938 176.646 174.600 0.181 0.000 1.029 313 S CA 1.592 59.905 58.200 0.189 0.000 0.988 313 S CB -0.281 62.998 63.200 0.131 0.000 0.838 313 S HN 0.442 nan 8.310 nan 0.000 0.462 314 E N 1.507 121.824 120.200 0.195 0.000 2.046 314 E HA -0.062 4.264 4.350 -0.041 0.000 0.190 314 E C 2.317 179.006 176.600 0.147 0.000 0.982 314 E CA 1.539 58.054 56.400 0.192 0.000 0.800 314 E CB -0.555 29.309 29.700 0.274 0.000 0.756 314 E HN 0.673 nan 8.360 nan 0.000 0.449 315 S N -0.674 115.120 115.700 0.157 0.000 2.420 315 S HA -0.162 4.284 4.470 -0.041 0.000 0.237 315 S C 2.091 176.749 174.600 0.097 0.000 1.023 315 S CA 1.338 59.604 58.200 0.110 0.000 0.991 315 S CB -0.610 62.665 63.200 0.125 0.000 0.792 315 S HN 0.116 nan 8.310 nan 0.000 0.488 316 V N 1.703 121.705 119.914 0.146 0.000 2.379 316 V HA -0.069 4.026 4.120 -0.041 0.000 0.245 316 V C 2.730 178.867 176.094 0.071 0.000 1.044 316 V CA 1.919 64.290 62.300 0.120 0.000 1.036 316 V CB -0.561 31.378 31.823 0.194 0.000 0.664 316 V HN 0.500 nan 8.190 nan 0.000 0.453 317 K N -0.363 120.083 120.400 0.077 0.000 2.148 317 K HA -0.033 4.263 4.320 -0.041 0.000 0.204 317 K C 1.994 178.608 176.600 0.023 0.000 1.050 317 K CA 1.096 57.413 56.287 0.050 0.000 0.942 317 K CB -0.153 32.382 32.500 0.058 0.000 0.724 317 K HN 0.372 nan 8.250 nan 0.000 0.446 318 L N 0.501 121.735 121.223 0.018 0.000 2.217 318 L HA -0.123 4.192 4.340 -0.041 0.000 0.211 318 L C 2.207 179.069 176.870 -0.013 0.000 1.107 318 L CA 0.280 55.114 54.840 -0.011 0.000 0.783 318 L CB -0.227 41.815 42.059 -0.027 0.000 0.919 318 L HN 0.153 nan 8.230 nan 0.000 0.442 319 L N -0.558 120.661 121.223 -0.005 0.000 2.179 319 L HA -0.135 4.180 4.340 -0.041 0.000 0.208 319 L C 2.454 179.317 176.870 -0.012 0.000 1.096 319 L CA 1.539 56.369 54.840 -0.016 0.000 0.779 319 L CB -0.356 41.686 42.059 -0.028 0.000 0.922 319 L HN 0.206 nan 8.230 nan 0.000 0.443 320 Q N -0.307 119.492 119.800 -0.001 0.000 2.020 320 Q HA -0.270 4.045 4.340 -0.041 0.000 0.202 320 Q C 2.251 178.248 176.000 -0.004 0.000 0.982 320 Q CA 2.045 57.849 55.803 0.001 0.000 0.838 320 Q CB -0.289 28.456 28.738 0.012 0.000 0.899 320 Q HN 0.451 nan 8.270 nan 0.000 0.423 321 K N 0.800 121.197 120.400 -0.006 0.000 2.074 321 K HA -0.200 4.096 4.320 -0.041 0.000 0.209 321 K C 1.958 178.550 176.600 -0.013 0.000 1.048 321 K CA 1.290 57.570 56.287 -0.011 0.000 0.926 321 K CB -0.138 32.351 32.500 -0.017 0.000 0.713 321 K HN 0.184 nan 8.250 nan 0.000 0.444 322 I N 0.650 121.211 120.570 -0.015 0.000 2.179 322 I HA -0.295 3.851 4.170 -0.041 0.000 0.242 322 I C 1.985 178.093 176.117 -0.015 0.000 1.088 322 I CA 0.789 62.080 61.300 -0.016 0.000 1.357 322 I CB -0.204 37.784 38.000 -0.019 0.000 1.051 322 I HN 0.162 nan 8.210 nan 0.000 0.409 323 L N 0.352 121.567 121.223 -0.014 0.000 2.141 323 L HA -0.180 4.136 4.340 -0.041 0.000 0.209 323 L C 2.308 179.173 176.870 -0.009 0.000 1.094 323 L CA 1.705 56.537 54.840 -0.013 0.000 0.763 323 L CB -0.896 41.156 42.059 -0.012 0.000 0.908 323 L HN 0.153 nan 8.230 nan 0.000 0.437 324 E N -0.709 119.487 120.200 -0.008 0.000 2.216 324 E HA -0.122 4.203 4.350 -0.041 0.000 0.192 324 E C 2.068 178.664 176.600 -0.007 0.000 0.988 324 E CA 0.688 57.084 56.400 -0.006 0.000 0.834 324 E CB 0.108 29.805 29.700 -0.004 0.000 0.772 324 E HN 0.477 nan 8.360 nan 0.000 0.479 325 E N -0.205 119.989 120.200 -0.009 0.000 2.250 325 E HA -0.022 4.304 4.350 -0.041 0.000 0.192 325 E C -0.094 176.500 176.600 -0.010 0.000 0.986 325 E CA 0.360 56.754 56.400 -0.010 0.000 0.849 325 E CB 0.407 30.100 29.700 -0.011 0.000 0.797 325 E HN -0.003 nan 8.360 nan 0.000 0.482 326 D N 0.246 120.640 120.400 -0.011 0.000 2.492 326 D HA 0.055 4.670 4.640 -0.041 0.000 0.248 326 D C -0.566 175.727 176.300 -0.012 0.000 1.101 326 D CA -0.378 53.615 54.000 -0.012 0.000 0.840 326 D CB 1.322 42.114 40.800 -0.013 0.000 1.209 326 D HN -0.098 nan 8.370 nan 0.000 0.524 327 E N 1.798 121.991 120.200 -0.011 0.000 2.403 327 E HA 0.166 4.491 4.350 -0.041 0.000 0.187 327 E C 0.069 176.662 176.600 -0.012 0.000 1.073 327 E CA -0.017 56.377 56.400 -0.011 0.000 0.888 327 E CB 0.055 29.750 29.700 -0.009 0.000 1.035 327 E HN 0.170 nan 8.360 nan 0.000 0.471 328 R N 0.889 121.381 120.500 -0.014 0.000 2.540 328 R HA 0.396 4.712 4.340 -0.041 0.000 0.287 328 R C -0.173 176.115 176.300 -0.020 0.000 0.980 328 R CA -0.848 55.243 56.100 -0.016 0.000 0.966 328 R CB 1.275 31.566 30.300 -0.016 0.000 1.106 328 R HN -0.035 nan 8.270 nan 0.000 0.480 329 K N 1.647 122.035 120.400 -0.021 0.000 2.295 329 K HA 0.222 4.517 4.320 -0.041 0.000 0.270 329 K C -0.071 176.508 176.600 -0.034 0.000 1.011 329 K CA -0.024 56.247 56.287 -0.027 0.000 0.953 329 K CB 0.670 33.155 32.500 -0.025 0.000 0.956 329 K HN 0.354 nan 8.250 nan 0.000 0.477 330 I N 2.243 122.787 120.570 -0.044 0.000 2.428 330 I HA 0.206 4.351 4.170 -0.041 0.000 0.296 330 I C 1.385 177.456 176.117 -0.076 0.000 0.985 330 I CA -0.156 61.110 61.300 -0.055 0.000 1.260 330 I CB 1.527 39.492 38.000 -0.059 0.000 1.389 330 I HN 0.647 nan 8.210 nan 0.000 0.484 331 R N 4.179 124.633 120.500 -0.076 0.000 2.287 331 R HA 0.321 4.636 4.340 -0.041 0.000 0.197 331 R C -0.111 176.118 176.300 -0.119 0.000 0.900 331 R CA 0.157 56.205 56.100 -0.087 0.000 1.052 331 R CB 0.669 30.939 30.300 -0.050 0.000 1.117 331 R HN 0.596 nan 8.270 nan 0.000 0.568 332 R N -0.110 120.328 120.500 -0.102 0.000 2.707 332 R HA 0.427 4.743 4.340 -0.041 0.000 0.272 332 R C -1.656 174.597 176.300 -0.080 0.000 1.011 332 R CA -0.889 55.149 56.100 -0.102 0.000 0.893 332 R CB 1.908 32.173 30.300 -0.057 0.000 1.233 332 R HN -0.061 nan 8.270 nan 0.000 0.464 333 I N -0.187 120.343 120.570 -0.067 0.000 2.827 333 I HA 0.740 4.886 4.170 -0.041 0.000 0.298 333 I C -0.992 175.122 176.117 -0.005 0.000 1.235 333 I CA -0.022 61.254 61.300 -0.040 0.000 1.021 333 I CB 2.582 40.550 38.000 -0.053 0.000 1.259 333 I HN 0.825 nan 8.210 nan 0.000 0.427 334 G N 4.088 112.887 108.800 -0.002 0.000 2.506 334 G HA2 0.576 4.512 3.960 -0.041 0.000 0.292 334 G HA3 0.576 4.512 3.960 -0.041 0.000 0.292 334 G C -2.343 172.553 174.900 -0.006 0.000 1.425 334 G CA -0.371 44.738 45.100 0.015 0.000 0.788 334 G HN 0.739 nan 8.290 nan 0.000 0.490 335 V N -0.515 119.392 119.914 -0.011 0.000 2.914 335 V HA 0.952 5.047 4.120 -0.041 0.000 0.314 335 V C -0.619 175.388 176.094 -0.145 0.000 1.084 335 V CA -1.026 61.209 62.300 -0.109 0.000 0.963 335 V CB 2.063 33.794 31.823 -0.153 0.000 1.025 335 V HN 1.109 nan 8.190 nan 0.000 0.432 336 R N 3.868 124.216 120.500 -0.254 0.000 2.628 336 R HA 0.652 4.967 4.340 -0.041 0.000 0.288 336 R C -2.179 173.910 176.300 -0.352 0.000 0.980 336 R CA -0.403 55.585 56.100 -0.187 0.000 0.891 336 R CB 1.705 31.963 30.300 -0.071 0.000 1.188 336 R HN 0.555 nan 8.270 nan 0.000 0.450 337 F N 2.487 122.472 119.950 0.058 0.000 2.495 337 F HA 0.600 5.101 4.527 -0.043 0.000 0.327 337 F C 0.322 175.992 175.800 -0.217 0.000 1.103 337 F CA -0.214 57.781 58.000 -0.009 0.000 0.949 337 F CB 2.325 41.343 39.000 0.031 0.000 1.142 337 F HN 0.781 nan 8.300 nan 0.000 0.457 338 S N 0.320 115.874 115.700 -0.243 0.000 2.790 338 S HA 0.568 5.013 4.470 -0.041 0.000 0.292 338 S C -0.853 173.368 174.600 -0.632 0.000 1.197 338 S CA -1.300 56.501 58.200 -0.665 0.000 0.851 338 S CB 1.369 64.391 63.200 -0.297 0.000 1.217 338 S HN 0.606 nan 8.310 nan 0.000 0.526 339 K N 0.449 120.563 120.400 -0.476 0.000 3.257 339 K HA -0.141 4.154 4.320 -0.041 0.000 0.270 339 K C -0.894 175.610 176.600 -0.160 0.000 0.984 339 K CA 0.318 56.480 56.287 -0.210 0.000 0.739 339 K CB -2.039 30.415 32.500 -0.077 0.000 1.351 339 K HN 0.407 nan 8.250 nan 0.000 0.463 340 F N 0.415 120.402 119.950 0.062 0.000 2.527 340 F HA 0.243 4.744 4.527 -0.043 0.000 0.316 340 F C 1.647 177.472 175.800 0.042 0.000 1.258 340 F CA -0.167 57.861 58.000 0.046 0.000 1.314 340 F CB 0.281 39.298 39.000 0.028 0.000 1.200 340 F HN -0.019 nan 8.300 nan 0.000 0.577 341 I N 0.000 120.721 120.570 0.251 0.000 2.984 341 I HA 0.000 4.145 4.170 -0.041 0.000 0.288 341 I CA 0.000 61.387 61.300 0.145 0.000 1.566 341 I CB 0.000 38.068 38.000 0.112 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494