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 1fdr_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADWVTGKVTK VQNWTDALFS LTVHAPVLPF TAGQFTKLGL EIXXXRVQRA DATA SEQUENCE YSYVNSPDNP DLEFYLVTVP DGKLSPRLAA LKPGDEVQVV SEAAGFFVLD DATA SEQUENCE EVPHCETLWM LATGTAIGPY LSILRLGKDL DRFKNLVLVH AARYAADLSY DATA SEQUENCE LPLMQELEKR YEGKLRIQTV VSRETAAGSL TGRIPALIES GELESTIGLP DATA SEQUENCE MNKETSHVML CGNPQMVRDT QQLLKETRQM TKHLRRRPGH MTAEHYW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.521 177.584 -0.105 0.000 1.274 2 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 2 A CB 0.000 18.854 19.000 -0.244 0.000 0.831 3 D N 1.688 122.012 120.400 -0.126 0.000 2.217 3 D HA 0.494 5.134 4.640 -0.001 0.000 0.243 3 D C -0.884 175.365 176.300 -0.086 0.000 1.054 3 D CA -0.162 53.832 54.000 -0.010 0.000 0.838 3 D CB 1.053 41.870 40.800 0.028 0.000 1.162 3 D HN 0.444 nan 8.370 nan 0.000 0.472 4 W N 2.162 123.480 121.300 0.030 0.000 2.376 4 W HA 0.416 5.075 4.660 -0.001 0.000 0.322 4 W C 0.245 176.786 176.519 0.036 0.000 1.160 4 W CA -0.564 56.800 57.345 0.031 0.000 1.218 4 W CB 1.619 31.092 29.460 0.022 0.000 1.205 4 W HN 0.280 nan 8.180 nan 0.000 0.559 5 V N -0.560 119.523 119.914 0.280 0.000 3.001 5 V HA 0.693 4.812 4.120 -0.001 0.000 0.314 5 V C -0.342 175.870 176.094 0.197 0.000 1.099 5 V CA -1.072 61.342 62.300 0.191 0.000 0.989 5 V CB 1.444 33.346 31.823 0.132 0.000 1.040 5 V HN 0.389 nan 8.190 nan 0.000 0.434 6 T N 2.327 116.967 114.554 0.143 0.000 2.771 6 T HA 0.693 5.043 4.350 -0.001 0.000 0.291 6 T C 0.296 175.069 174.700 0.123 0.000 0.954 6 T CA 0.418 62.591 62.100 0.121 0.000 1.045 6 T CB 0.904 69.823 68.868 0.085 0.000 0.917 6 T HN 1.301 nan 8.240 nan 0.000 0.484 7 G N 2.472 111.347 108.800 0.124 0.000 2.473 7 G HA2 0.656 4.616 3.960 -0.001 0.000 0.321 7 G HA3 0.656 4.616 3.960 -0.001 0.000 0.321 7 G C -1.014 173.948 174.900 0.103 0.000 1.200 7 G CA -0.662 44.519 45.100 0.134 0.000 0.963 7 G HN 0.413 nan 8.290 nan 0.000 0.483 8 K N 0.788 121.252 120.400 0.107 0.000 2.323 8 K HA 0.370 4.690 4.320 -0.001 0.000 0.259 8 K C -0.581 176.041 176.600 0.038 0.000 0.947 8 K CA -0.672 55.654 56.287 0.065 0.000 0.819 8 K CB 2.344 34.884 32.500 0.066 0.000 1.109 8 K HN 0.243 nan 8.250 nan 0.000 0.429 9 V N 3.542 123.470 119.914 0.023 0.000 2.446 9 V HA -0.017 4.102 4.120 -0.001 0.000 0.276 9 V C 1.687 177.757 176.094 -0.039 0.000 1.030 9 V CA 0.391 62.698 62.300 0.011 0.000 1.033 9 V CB 0.519 32.355 31.823 0.021 0.000 0.993 9 V HN 0.923 nan 8.190 nan 0.000 0.477 10 T N 1.420 115.912 114.554 -0.103 0.000 3.044 10 T HA 0.173 4.523 4.350 -0.001 0.000 0.255 10 T C 0.521 175.174 174.700 -0.079 0.000 1.073 10 T CA 0.166 62.177 62.100 -0.150 0.000 1.125 10 T CB 0.373 69.016 68.868 -0.376 0.000 0.908 10 T HN 0.512 nan 8.240 nan 0.000 0.480 11 K N 0.429 120.803 120.400 -0.043 0.000 2.557 11 K HA 0.547 4.866 4.320 -0.001 0.000 0.261 11 K C -2.344 174.256 176.600 -0.000 0.000 0.932 11 K CA -0.706 55.567 56.287 -0.025 0.000 0.829 11 K CB 2.853 35.340 32.500 -0.022 0.000 1.358 11 K HN 0.003 nan 8.250 nan 0.000 0.430 12 V N 3.614 123.513 119.914 -0.025 0.000 2.444 12 V HA 0.337 4.457 4.120 -0.001 0.000 0.294 12 V C -0.777 175.249 176.094 -0.112 0.000 1.022 12 V CA -0.814 61.477 62.300 -0.016 0.000 0.850 12 V CB 1.655 33.468 31.823 -0.018 0.000 0.992 12 V HN 0.644 nan 8.190 nan 0.000 0.426 13 Q N 3.841 123.527 119.800 -0.189 0.000 2.394 13 Q HA 0.401 4.741 4.340 -0.001 0.000 0.259 13 Q C -0.772 174.882 176.000 -0.576 0.000 1.021 13 Q CA -0.223 55.256 55.803 -0.539 0.000 0.805 13 Q CB 1.551 29.754 28.738 -0.892 0.000 1.226 13 Q HN 0.634 nan 8.270 nan 0.000 0.476 14 N N 2.724 121.198 118.700 -0.375 0.000 2.500 14 N HA 0.075 4.814 4.740 -0.001 0.000 0.236 14 N C 0.403 175.830 175.510 -0.138 0.000 1.022 14 N CA 0.015 52.972 53.050 -0.155 0.000 0.935 14 N CB 0.490 38.934 38.487 -0.071 0.000 1.147 14 N HN 0.537 nan 8.380 nan 0.000 0.512 15 W N 1.567 122.949 121.300 0.137 0.000 2.409 15 W HA -0.113 4.547 4.660 -0.001 0.000 0.299 15 W C 1.572 178.143 176.519 0.086 0.000 1.203 15 W CA 0.333 57.732 57.345 0.091 0.000 1.298 15 W CB 0.073 29.602 29.460 0.115 0.000 1.127 15 W HN 0.317 nan 8.180 nan 0.000 0.528 16 T N -4.480 110.280 114.554 0.343 0.000 2.654 16 T HA 0.210 4.559 4.350 -0.001 0.000 0.289 16 T C 0.303 175.098 174.700 0.159 0.000 1.062 16 T CA -0.527 61.699 62.100 0.210 0.000 1.041 16 T CB 1.493 70.482 68.868 0.202 0.000 1.417 16 T HN -0.272 nan 8.240 nan 0.000 0.510 17 D N 0.264 120.727 120.400 0.106 0.000 2.219 17 D HA 0.102 4.741 4.640 -0.001 0.000 0.205 17 D C 1.796 178.158 176.300 0.102 0.000 0.970 17 D CA 1.489 55.532 54.000 0.071 0.000 0.851 17 D CB -0.250 40.574 40.800 0.040 0.000 0.943 17 D HN 0.691 nan 8.370 nan 0.000 0.488 18 A N -0.536 122.377 122.820 0.155 0.000 2.259 18 A HA 0.260 4.579 4.320 -0.001 0.000 0.213 18 A C 0.832 178.606 177.584 0.317 0.000 1.209 18 A CA -0.139 52.013 52.037 0.191 0.000 0.910 18 A CB 0.369 19.451 19.000 0.137 0.000 0.946 18 A HN 0.077 nan 8.150 nan 0.000 0.497 19 L N 1.016 122.452 121.223 0.354 0.000 2.317 19 L HA 0.687 5.027 4.340 -0.001 0.000 0.281 19 L C -0.731 176.520 176.870 0.635 0.000 1.024 19 L CA -0.874 54.225 54.840 0.432 0.000 0.810 19 L CB 1.555 43.874 42.059 0.434 0.000 1.240 19 L HN 0.454 nan 8.230 nan 0.000 0.427 20 F N -0.200 119.991 119.950 0.401 0.000 2.654 20 F HA 0.722 5.248 4.527 -0.001 0.000 0.308 20 F C -0.859 175.178 175.800 0.395 0.000 1.108 20 F CA -0.973 57.163 58.000 0.227 0.000 0.957 20 F CB 1.479 40.504 39.000 0.043 0.000 1.309 20 F HN 0.183 nan 8.300 nan 0.000 0.446 21 S N 2.209 118.069 115.700 0.268 0.000 2.482 21 S HA 0.812 5.281 4.470 -0.001 0.000 0.303 21 S C -0.896 173.849 174.600 0.241 0.000 1.091 21 S CA -0.733 57.676 58.200 0.349 0.000 1.057 21 S CB 1.475 65.026 63.200 0.585 0.000 1.031 21 S HN 0.624 nan 8.310 nan 0.000 0.485 22 L N 2.208 123.588 121.223 0.262 0.000 2.325 22 L HA 0.584 4.924 4.340 -0.001 0.000 0.278 22 L C -0.114 176.904 176.870 0.247 0.000 1.023 22 L CA -0.592 54.395 54.840 0.246 0.000 0.811 22 L CB 1.811 44.023 42.059 0.255 0.000 1.249 22 L HN 0.478 nan 8.230 nan 0.000 0.431 23 T N 2.273 116.922 114.554 0.158 0.000 2.779 23 T HA 0.589 4.939 4.350 -0.001 0.000 0.280 23 T C -0.351 174.402 174.700 0.088 0.000 0.987 23 T CA -0.393 61.778 62.100 0.119 0.000 0.966 23 T CB 1.770 70.673 68.868 0.058 0.000 0.933 23 T HN 0.210 nan 8.240 nan 0.000 0.442 24 V N 3.544 123.555 119.914 0.161 0.000 2.735 24 V HA 0.410 4.529 4.120 -0.001 0.000 0.310 24 V C -0.652 175.583 176.094 0.235 0.000 1.061 24 V CA -0.997 61.404 62.300 0.169 0.000 0.913 24 V CB 1.862 33.881 31.823 0.327 0.000 1.005 24 V HN 0.924 nan 8.190 nan 0.000 0.428 25 H N 2.586 121.740 119.070 0.141 0.000 2.541 25 H HA 0.766 5.322 4.556 -0.001 0.000 0.316 25 H C -0.053 175.350 175.328 0.126 0.000 1.043 25 H CA -0.283 55.838 56.048 0.121 0.000 1.232 25 H CB 1.602 31.417 29.762 0.089 0.000 1.406 25 H HN 0.875 nan 8.280 nan 0.000 0.469 26 A N 4.239 127.217 122.820 0.264 0.000 2.515 26 A HA 0.358 4.677 4.320 -0.001 0.000 0.298 26 A C -2.556 175.122 177.584 0.157 0.000 1.059 26 A CA -1.677 50.480 52.037 0.200 0.000 0.698 26 A CB 1.365 20.494 19.000 0.215 0.000 1.289 26 A HN 0.524 nan 8.150 nan 0.000 0.404 27 P HA 0.215 nan 4.420 nan 0.000 0.226 27 P C 0.154 177.510 177.300 0.093 0.000 1.783 27 P CA 0.204 63.358 63.100 0.090 0.000 0.980 27 P CB -0.699 31.045 31.700 0.074 0.000 1.967 28 V N -0.788 119.198 119.914 0.119 0.000 3.170 28 V HA 0.380 4.499 4.120 -0.001 0.000 0.309 28 V C 0.579 176.728 176.094 0.092 0.000 1.071 28 V CA -1.038 61.334 62.300 0.121 0.000 1.063 28 V CB 0.638 32.576 31.823 0.192 0.000 1.123 28 V HN -0.005 nan 8.190 nan 0.000 0.464 29 L N 1.421 122.693 121.223 0.082 0.000 2.456 29 L HA 0.463 4.802 4.340 -0.001 0.000 0.257 29 L C -1.986 174.933 176.870 0.082 0.000 1.162 29 L CA -1.577 53.298 54.840 0.059 0.000 0.808 29 L CB 0.450 42.533 42.059 0.040 0.000 1.136 29 L HN 0.517 nan 8.230 nan 0.000 0.466 30 P HA 0.164 nan 4.420 nan 0.000 0.272 30 P C -1.241 176.080 177.300 0.035 0.000 1.230 30 P CA -0.014 63.065 63.100 -0.035 0.000 0.788 30 P CB 0.484 32.131 31.700 -0.089 0.000 0.949 31 F N -2.559 117.289 119.950 -0.169 0.000 2.675 31 F HA 0.686 5.213 4.527 -0.001 0.000 0.324 31 F C -0.653 175.078 175.800 -0.115 0.000 1.106 31 F CA -1.064 56.845 58.000 -0.151 0.000 0.970 31 F CB 0.351 39.225 39.000 -0.209 0.000 1.385 31 F HN -0.025 nan 8.300 nan 0.000 0.489 32 T N 1.826 116.429 114.554 0.082 0.000 2.799 32 T HA 0.619 4.969 4.350 -0.001 0.000 0.286 32 T C 0.097 174.890 174.700 0.156 0.000 0.973 32 T CA -0.218 61.889 62.100 0.012 0.000 1.035 32 T CB 1.024 69.911 68.868 0.032 0.000 0.932 32 T HN 0.929 nan 8.240 nan 0.000 0.469 33 A N 2.309 125.165 122.820 0.059 0.000 2.580 33 A HA 0.455 4.774 4.320 -0.001 0.000 0.244 33 A C 1.593 179.303 177.584 0.210 0.000 1.045 33 A CA 0.602 52.742 52.037 0.172 0.000 0.761 33 A CB -0.856 18.190 19.000 0.076 0.000 0.962 33 A HN 1.562 nan 8.150 nan 0.000 0.512 34 G N 1.356 110.323 108.800 0.279 0.000 2.238 34 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 34 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 34 G C 0.326 175.413 174.900 0.312 0.000 0.996 34 G CA 0.338 45.607 45.100 0.281 0.000 0.632 34 G HN 0.900 nan 8.290 nan 0.000 0.503 35 Q N -0.347 119.615 119.800 0.269 0.000 2.407 35 Q HA 0.638 4.978 4.340 -0.001 0.000 0.214 35 Q C 0.143 176.235 176.000 0.154 0.000 1.043 35 Q CA 0.093 55.963 55.803 0.112 0.000 0.983 35 Q CB 0.605 29.360 28.738 0.027 0.000 1.211 35 Q HN 0.708 nan 8.270 nan 0.000 0.564 36 F N -2.709 117.251 119.950 0.018 0.000 2.620 36 F HA 0.788 5.314 4.527 -0.001 0.000 0.320 36 F C -0.332 175.362 175.800 -0.176 0.000 1.069 36 F CA -0.903 57.024 58.000 -0.121 0.000 0.953 36 F CB 1.509 40.423 39.000 -0.145 0.000 1.322 36 F HN 0.388 nan 8.300 nan 0.000 0.479 37 T N -0.350 114.153 114.554 -0.085 0.000 2.693 37 T HA 0.551 4.901 4.350 -0.001 0.000 0.278 37 T C -1.472 173.212 174.700 -0.027 0.000 0.994 37 T CA -0.854 61.181 62.100 -0.108 0.000 1.033 37 T CB 1.532 70.284 68.868 -0.193 0.000 1.342 37 T HN 0.696 nan 8.240 nan 0.000 0.538 38 K N 1.271 121.603 120.400 -0.113 0.000 2.259 38 K HA 0.666 4.986 4.320 -0.001 0.000 0.252 38 K C -1.072 175.557 176.600 0.048 0.000 0.936 38 K CA -0.717 55.545 56.287 -0.040 0.000 0.810 38 K CB 1.894 34.365 32.500 -0.048 0.000 1.143 38 K HN 0.390 nan 8.250 nan 0.000 0.427 39 L N 0.889 122.242 121.223 0.215 0.000 2.333 39 L HA 0.724 5.063 4.340 -0.001 0.000 0.269 39 L C 0.135 177.197 176.870 0.320 0.000 1.010 39 L CA -0.727 54.227 54.840 0.190 0.000 0.818 39 L CB 2.160 44.151 42.059 -0.113 0.000 1.306 39 L HN 0.825 nan 8.230 nan 0.000 0.430 40 G N 2.025 110.958 108.800 0.222 0.000 2.718 40 G HA2 0.710 4.669 3.960 -0.001 0.000 0.295 40 G HA3 0.710 4.669 3.960 -0.001 0.000 0.295 40 G C -1.907 172.943 174.900 -0.084 0.000 1.421 40 G CA -0.422 44.680 45.100 0.003 0.000 0.902 40 G HN 0.381 nan 8.290 nan 0.000 0.501 41 L N 0.151 121.310 121.223 -0.107 0.000 2.434 41 L HA 0.469 4.808 4.340 -0.001 0.000 0.260 41 L C -0.235 176.563 176.870 -0.120 0.000 0.983 41 L CA -0.867 53.914 54.840 -0.098 0.000 0.820 41 L CB 2.932 44.957 42.059 -0.055 0.000 1.361 41 L HN 0.702 nan 8.230 nan 0.000 0.410 42 E N 3.201 123.331 120.200 -0.116 0.000 2.217 42 E HA 0.465 4.815 4.350 -0.001 0.000 0.279 42 E C -1.128 175.427 176.600 -0.075 0.000 1.068 42 E CA 0.020 56.356 56.400 -0.108 0.000 0.882 42 E CB 0.683 30.324 29.700 -0.099 0.000 1.039 42 E HN 0.373 nan 8.360 nan 0.000 0.418 48 V N 4.919 124.759 119.914 -0.124 0.000 2.435 48 V HA 0.452 4.572 4.120 -0.001 0.000 0.290 48 V C -0.279 175.791 176.094 -0.039 0.000 1.030 48 V CA -0.496 61.767 62.300 -0.061 0.000 0.881 48 V CB 1.524 33.326 31.823 -0.035 0.000 0.983 48 V HN 0.768 nan 8.190 nan 0.000 0.445 49 Q N 4.772 124.586 119.800 0.024 0.000 2.394 49 Q HA 0.860 5.199 4.340 -0.001 0.000 0.273 49 Q C -1.217 174.837 176.000 0.091 0.000 1.089 49 Q CA -1.180 54.707 55.803 0.139 0.000 0.812 49 Q CB 2.969 31.907 28.738 0.333 0.000 1.353 49 Q HN 0.496 nan 8.270 nan 0.000 0.438 50 R N 0.570 121.117 120.500 0.079 0.000 2.774 50 R HA 0.748 5.087 4.340 -0.001 0.000 0.272 50 R C -1.235 174.834 176.300 -0.385 0.000 1.000 50 R CA -0.854 55.141 56.100 -0.175 0.000 0.906 50 R CB 2.058 32.205 30.300 -0.256 0.000 1.227 50 R HN 0.865 nan 8.270 nan 0.000 0.468 51 A N 1.616 124.067 122.820 -0.616 0.000 2.331 51 A HA 0.668 4.988 4.320 -0.001 0.000 0.283 51 A C -1.246 175.731 177.584 -1.010 0.000 1.142 51 A CA -0.079 51.589 52.037 -0.614 0.000 0.812 51 A CB 0.230 18.827 19.000 -0.671 0.000 1.074 51 A HN 0.544 nan 8.150 nan 0.000 0.497 52 Y N 0.657 120.821 120.300 -0.227 0.000 2.433 52 Y HA 0.353 4.903 4.550 -0.001 0.000 0.337 52 Y C 0.467 176.352 175.900 -0.026 0.000 1.026 52 Y CA -0.485 57.507 58.100 -0.180 0.000 1.037 52 Y CB 2.125 40.469 38.460 -0.193 0.000 1.245 52 Y HN 0.622 nan 8.280 nan 0.000 0.443 53 S N 2.076 117.851 115.700 0.125 0.000 2.564 53 S HA 0.195 4.664 4.470 -0.001 0.000 0.278 53 S C -0.728 173.939 174.600 0.112 0.000 1.333 53 S CA -0.459 57.841 58.200 0.166 0.000 1.048 53 S CB 0.053 63.384 63.200 0.218 0.000 0.900 53 S HN 0.382 nan 8.310 nan 0.000 0.505 54 Y N 1.262 121.549 120.300 -0.020 0.000 2.411 54 Y HA 0.126 4.676 4.550 -0.001 0.000 0.333 54 Y C 1.309 177.149 175.900 -0.100 0.000 1.186 54 Y CA -0.149 57.783 58.100 -0.280 0.000 1.381 54 Y CB 0.435 38.514 38.460 -0.636 0.000 1.273 54 Y HN 0.384 nan 8.280 nan 0.000 0.546 55 V N 1.665 121.588 119.914 0.015 0.000 3.523 55 V HA -0.039 4.080 4.120 -0.001 0.000 0.255 55 V C 0.527 176.633 176.094 0.019 0.000 1.226 55 V CA 0.141 62.437 62.300 -0.008 0.000 1.092 55 V CB -0.425 31.356 31.823 -0.069 0.000 0.817 55 V HN 0.790 nan 8.190 nan 0.000 0.458 56 N N 0.641 119.383 118.700 0.070 0.000 2.483 56 N HA 0.061 4.800 4.740 -0.001 0.000 0.269 56 N C 0.163 175.767 175.510 0.157 0.000 1.209 56 N CA 0.123 53.232 53.050 0.099 0.000 0.969 56 N CB 1.211 39.759 38.487 0.101 0.000 1.173 56 N HN 0.118 nan 8.380 nan 0.000 0.475 57 S N -0.057 115.685 115.700 0.070 0.000 2.562 57 S HA 0.133 4.602 4.470 -0.001 0.000 0.281 57 S C -1.540 172.986 174.600 -0.124 0.000 1.333 57 S CA -1.078 57.119 58.200 -0.005 0.000 1.052 57 S CB 0.327 63.515 63.200 -0.021 0.000 0.884 57 S HN 0.397 nan 8.310 nan 0.000 0.506 58 P HA -0.023 nan 4.420 nan 0.000 0.221 58 P C 0.214 177.220 177.300 -0.490 0.000 1.145 58 P CA 0.876 63.339 63.100 -1.062 0.000 0.795 58 P CB 0.078 31.072 31.700 -1.176 0.000 0.775 59 D N -2.110 118.128 120.400 -0.270 0.000 2.349 59 D HA -0.005 4.634 4.640 -0.001 0.000 0.224 59 D C 0.425 176.669 176.300 -0.093 0.000 1.029 59 D CA 0.662 54.566 54.000 -0.160 0.000 0.879 59 D CB -0.511 40.220 40.800 -0.114 0.000 0.906 59 D HN 0.115 nan 8.370 nan 0.000 0.528 60 N N 1.030 119.689 118.700 -0.068 0.000 2.444 60 N HA 0.115 4.855 4.740 -0.001 0.000 0.262 60 N C -1.817 173.706 175.510 0.021 0.000 0.974 60 N CA -1.916 51.128 53.050 -0.009 0.000 0.933 60 N CB 2.213 40.714 38.487 0.022 0.000 1.137 60 N HN -0.195 nan 8.380 nan 0.000 0.498 61 P HA -0.041 nan 4.420 nan 0.000 0.222 61 P C -0.717 176.657 177.300 0.124 0.000 1.147 61 P CA 0.711 63.830 63.100 0.031 0.000 0.790 61 P CB 0.270 31.942 31.700 -0.047 0.000 0.780 62 D N 1.408 121.908 120.400 0.167 0.000 2.383 62 D HA 0.152 4.791 4.640 -0.001 0.000 0.245 62 D C 0.546 176.956 176.300 0.183 0.000 1.263 62 D CA 0.149 54.313 54.000 0.275 0.000 0.936 62 D CB -0.109 40.828 40.800 0.229 0.000 1.053 62 D HN 0.176 nan 8.370 nan 0.000 0.507 63 L N 1.715 123.062 121.223 0.208 0.000 2.455 63 L HA 0.148 4.488 4.340 -0.001 0.000 0.272 63 L C 0.912 177.746 176.870 -0.061 0.000 1.174 63 L CA 0.324 55.223 54.840 0.098 0.000 0.869 63 L CB 0.318 42.534 42.059 0.263 0.000 1.130 63 L HN 0.299 nan 8.230 nan 0.000 0.474 64 E N 3.030 123.056 120.200 -0.291 0.000 2.234 64 E HA 0.558 4.907 4.350 -0.001 0.000 0.266 64 E C -1.724 174.569 176.600 -0.512 0.000 0.877 64 E CA -0.632 55.643 56.400 -0.209 0.000 0.758 64 E CB 1.421 31.133 29.700 0.021 0.000 1.170 64 E HN 0.325 nan 8.360 nan 0.000 0.415 65 F N 3.120 123.164 119.950 0.156 0.000 2.556 65 F HA 0.339 4.866 4.527 -0.001 0.000 0.314 65 F C -0.955 174.966 175.800 0.201 0.000 1.106 65 F CA -0.930 57.135 58.000 0.109 0.000 0.911 65 F CB 1.385 40.352 39.000 -0.054 0.000 1.190 65 F HN 0.414 nan 8.300 nan 0.000 0.448 66 Y N 4.246 124.688 120.300 0.237 0.000 2.328 66 Y HA 0.797 5.346 4.550 -0.001 0.000 0.337 66 Y C -1.743 174.200 175.900 0.071 0.000 0.966 66 Y CA -1.570 56.662 58.100 0.221 0.000 1.136 66 Y CB 0.758 39.419 38.460 0.335 0.000 1.170 66 Y HN 0.528 nan 8.280 nan 0.000 0.470 67 L N 5.550 126.577 121.223 -0.327 0.000 2.341 67 L HA 0.775 5.114 4.340 -0.001 0.000 0.254 67 L C -1.111 175.463 176.870 -0.493 0.000 1.040 67 L CA -1.148 53.398 54.840 -0.490 0.000 0.837 67 L CB 2.020 43.611 42.059 -0.780 0.000 1.425 67 L HN 0.382 nan 8.230 nan 0.000 0.414 68 V N -0.517 119.274 119.914 -0.205 0.000 2.709 68 V HA 0.533 4.652 4.120 -0.001 0.000 0.308 68 V C -0.567 175.610 176.094 0.137 0.000 1.062 68 V CA -0.259 62.038 62.300 -0.006 0.000 0.901 68 V CB 2.336 34.146 31.823 -0.021 0.000 1.003 68 V HN 0.790 nan 8.190 nan 0.000 0.425 69 T N 6.114 120.827 114.554 0.264 0.000 2.769 69 T HA 0.254 4.604 4.350 -0.001 0.000 0.293 69 T C -0.076 174.670 174.700 0.076 0.000 0.931 69 T CA 0.050 62.275 62.100 0.209 0.000 1.139 69 T CB 0.561 69.532 68.868 0.171 0.000 0.881 69 T HN 0.509 nan 8.240 nan 0.000 0.532 70 V N 8.626 128.560 119.914 0.034 0.000 2.339 70 V HA 0.139 4.259 4.120 -0.001 0.000 0.261 70 V C -1.290 174.793 176.094 -0.018 0.000 1.058 70 V CA -1.646 60.634 62.300 -0.033 0.000 0.897 70 V CB 0.827 32.597 31.823 -0.088 0.000 1.052 70 V HN 0.668 nan 8.190 nan 0.000 0.480 71 P HA -0.205 nan 4.420 nan 0.000 0.219 71 P C 0.825 178.112 177.300 -0.021 0.000 1.158 71 P CA 1.558 64.650 63.100 -0.014 0.000 0.895 71 P CB 0.189 31.882 31.700 -0.013 0.000 0.792 72 D N -1.415 118.967 120.400 -0.031 0.000 2.328 72 D HA 0.115 4.754 4.640 -0.001 0.000 0.221 72 D C 1.190 177.469 176.300 -0.034 0.000 1.072 72 D CA 0.309 54.290 54.000 -0.031 0.000 0.850 72 D CB -0.085 40.695 40.800 -0.033 0.000 0.922 72 D HN 0.154 nan 8.370 nan 0.000 0.516 73 G N 1.149 109.928 108.800 -0.035 0.000 2.476 73 G HA2 0.205 4.165 3.960 -0.001 0.000 0.286 73 G HA3 0.205 4.165 3.960 -0.001 0.000 0.286 73 G C 1.092 175.982 174.900 -0.016 0.000 1.177 73 G CA -0.499 44.581 45.100 -0.032 0.000 0.870 73 G HN 0.019 nan 8.290 nan 0.000 0.528 74 K N 0.515 120.907 120.400 -0.013 0.000 2.076 74 K HA 0.060 4.379 4.320 -0.001 0.000 0.204 74 K C 1.944 178.546 176.600 0.003 0.000 1.051 74 K CA 0.508 56.790 56.287 -0.009 0.000 0.949 74 K CB -0.163 32.329 32.500 -0.013 0.000 0.726 74 K HN 0.324 nan 8.250 nan 0.000 0.443 75 L N 2.048 123.285 121.223 0.023 0.000 2.253 75 L HA 0.028 4.367 4.340 -0.001 0.000 0.205 75 L C 2.305 179.216 176.870 0.070 0.000 1.078 75 L CA 1.405 56.272 54.840 0.046 0.000 0.805 75 L CB -0.129 41.975 42.059 0.076 0.000 0.963 75 L HN 0.369 nan 8.230 nan 0.000 0.459 76 S N 0.000 115.760 115.700 0.099 0.000 2.370 76 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 76 S C -0.382 174.282 174.600 0.108 0.000 1.033 76 S CA 1.339 59.626 58.200 0.145 0.000 1.011 76 S CB -2.109 61.186 63.200 0.158 0.000 0.852 76 S HN 0.324 nan 8.310 nan 0.000 0.457 77 P HA 0.041 nan 4.420 nan 0.000 0.218 77 P C 1.387 178.659 177.300 -0.046 0.000 1.149 77 P CA 1.027 64.121 63.100 -0.010 0.000 0.817 77 P CB -0.018 31.673 31.700 -0.015 0.000 0.785 78 R N -0.704 119.782 120.500 -0.024 0.000 2.073 78 R HA 0.057 4.397 4.340 -0.001 0.000 0.229 78 R C 2.206 178.475 176.300 -0.051 0.000 1.120 78 R CA 1.058 57.134 56.100 -0.040 0.000 0.967 78 R CB -1.528 28.756 30.300 -0.026 0.000 0.862 78 R HN 0.189 nan 8.270 nan 0.000 0.436 79 L N -0.385 120.833 121.223 -0.009 0.000 2.201 79 L HA -0.047 4.293 4.340 -0.001 0.000 0.212 79 L C 2.196 179.004 176.870 -0.104 0.000 1.105 79 L CA 1.164 56.013 54.840 0.015 0.000 0.775 79 L CB -0.497 41.617 42.059 0.092 0.000 0.913 79 L HN 0.192 nan 8.230 nan 0.000 0.440 80 A N -0.045 122.600 122.820 -0.292 0.000 2.121 80 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 80 A C 2.357 179.642 177.584 -0.498 0.000 1.154 80 A CA 1.365 52.882 52.037 -0.866 0.000 0.679 80 A CB -0.398 18.202 19.000 -0.667 0.000 0.795 80 A HN 0.377 nan 8.150 nan 0.000 0.458 81 A N -0.697 121.966 122.820 -0.261 0.000 2.178 81 A HA 0.434 4.753 4.320 -0.001 0.000 0.211 81 A C 0.840 178.343 177.584 -0.135 0.000 1.157 81 A CA -0.267 51.666 52.037 -0.174 0.000 0.780 81 A CB -0.278 18.652 19.000 -0.116 0.000 0.828 81 A HN 0.416 nan 8.150 nan 0.000 0.476 82 L N 1.095 122.242 121.223 -0.126 0.000 2.456 82 L HA 0.145 4.485 4.340 -0.001 0.000 0.272 82 L C 0.110 176.936 176.870 -0.074 0.000 1.189 82 L CA 0.104 54.899 54.840 -0.074 0.000 0.846 82 L CB 0.382 42.419 42.059 -0.037 0.000 1.111 82 L HN 0.138 nan 8.230 nan 0.000 0.475 83 K N 2.660 123.029 120.400 -0.051 0.000 2.295 83 K HA 0.514 4.833 4.320 -0.001 0.000 0.239 83 K C -2.483 174.099 176.600 -0.029 0.000 0.991 83 K CA -2.285 53.975 56.287 -0.046 0.000 0.845 83 K CB 1.313 33.785 32.500 -0.045 0.000 1.197 83 K HN 0.130 nan 8.250 nan 0.000 0.441 84 P HA 0.013 nan 4.420 nan 0.000 0.265 84 P C 0.633 177.923 177.300 -0.016 0.000 1.193 84 P CA 1.060 64.147 63.100 -0.023 0.000 0.765 84 P CB 0.333 32.017 31.700 -0.026 0.000 0.823 85 G N 1.907 110.701 108.800 -0.011 0.000 2.232 85 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.226 85 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.226 85 G C 0.065 174.966 174.900 0.002 0.000 0.996 85 G CA -0.324 44.775 45.100 -0.001 0.000 0.626 85 G HN 0.493 nan 8.290 nan 0.000 0.509 86 D N 1.494 121.892 120.400 -0.003 0.000 2.368 86 D HA 0.516 5.155 4.640 -0.001 0.000 0.240 86 D C 0.686 176.991 176.300 0.008 0.000 1.169 86 D CA 0.314 54.312 54.000 -0.003 0.000 0.906 86 D CB 0.738 41.530 40.800 -0.014 0.000 1.187 86 D HN 0.476 nan 8.370 nan 0.000 0.435 87 E N -0.398 119.807 120.200 0.008 0.000 2.248 87 E HA 0.595 4.945 4.350 -0.001 0.000 0.272 87 E C -0.842 175.767 176.600 0.015 0.000 1.008 87 E CA -0.794 55.618 56.400 0.020 0.000 0.856 87 E CB 2.116 31.828 29.700 0.020 0.000 1.120 87 E HN 0.056 nan 8.360 nan 0.000 0.397 88 V N 1.763 121.697 119.914 0.033 0.000 2.932 88 V HA 0.240 4.360 4.120 -0.001 0.000 0.307 88 V C -1.552 174.586 176.094 0.073 0.000 1.147 88 V CA -0.659 61.657 62.300 0.027 0.000 0.951 88 V CB 2.053 33.879 31.823 0.005 0.000 1.031 88 V HN 0.580 nan 8.190 nan 0.000 0.426 89 Q N 3.211 123.064 119.800 0.088 0.000 2.259 89 Q HA 0.645 4.985 4.340 -0.001 0.000 0.249 89 Q C -1.194 175.050 176.000 0.408 0.000 0.914 89 Q CA -0.384 55.551 55.803 0.220 0.000 0.904 89 Q CB 2.093 30.869 28.738 0.064 0.000 1.213 89 Q HN 0.655 nan 8.270 nan 0.000 0.428 90 V N 1.479 121.654 119.914 0.434 0.000 2.686 90 V HA 0.264 4.383 4.120 -0.001 0.000 0.306 90 V C -0.092 176.002 176.094 -0.001 0.000 1.065 90 V CA -1.016 61.414 62.300 0.216 0.000 0.894 90 V CB 1.892 33.807 31.823 0.153 0.000 1.004 90 V HN 0.494 nan 8.190 nan 0.000 0.424 91 V N 3.814 123.462 119.914 -0.442 0.000 2.521 91 V HA 0.088 4.207 4.120 -0.001 0.000 0.286 91 V C 1.685 177.648 176.094 -0.217 0.000 1.034 91 V CA 0.946 62.858 62.300 -0.648 0.000 1.045 91 V CB 1.330 32.649 31.823 -0.840 0.000 0.974 91 V HN 1.189 nan 8.190 nan 0.000 0.480 92 S N 2.748 118.365 115.700 -0.138 0.000 2.428 92 S HA -0.037 4.432 4.470 -0.001 0.000 0.230 92 S C 0.700 175.298 174.600 -0.004 0.000 1.014 92 S CA 0.456 58.647 58.200 -0.016 0.000 0.957 92 S CB -0.027 63.178 63.200 0.009 0.000 0.784 92 S HN 0.805 nan 8.310 nan 0.000 0.499 93 E N 1.342 121.505 120.200 -0.063 0.000 2.134 93 E HA 0.592 4.942 4.350 -0.001 0.000 0.278 93 E C -0.305 176.251 176.600 -0.073 0.000 0.959 93 E CA -0.575 55.796 56.400 -0.048 0.000 0.783 93 E CB 1.355 31.016 29.700 -0.066 0.000 1.095 93 E HN 0.485 nan 8.360 nan 0.000 0.399 94 A N 3.171 125.974 122.820 -0.028 0.000 2.346 94 A HA 0.682 5.002 4.320 -0.001 0.000 0.252 94 A C -0.326 177.091 177.584 -0.279 0.000 1.089 94 A CA 0.264 52.245 52.037 -0.094 0.000 0.797 94 A CB 0.857 19.893 19.000 0.060 0.000 1.047 94 A HN 0.704 nan 8.150 nan 0.000 0.494 95 A N -1.057 121.403 122.820 -0.600 0.000 2.564 95 A HA 0.954 5.273 4.320 -0.001 0.000 0.288 95 A C 0.080 176.949 177.584 -1.193 0.000 1.164 95 A CA -0.067 51.503 52.037 -0.778 0.000 0.712 95 A CB 0.971 19.578 19.000 -0.656 0.000 1.303 95 A HN 2.851 nan 8.150 nan 0.000 0.418 96 G N -2.045 106.196 108.800 -0.931 0.000 2.640 96 G HA2 0.342 4.301 3.960 -0.001 0.000 0.686 96 G HA3 0.342 4.301 3.960 -0.001 0.000 0.686 96 G C -0.827 173.660 174.900 -0.687 0.000 1.229 96 G CA -0.266 44.507 45.100 -0.546 0.000 0.796 96 G HN 1.214 nan 8.290 nan 0.000 0.654 97 F N 0.508 120.580 119.950 0.203 0.000 2.735 97 F HA 0.363 4.890 4.527 -0.001 0.000 0.308 97 F C 0.959 176.922 175.800 0.272 0.000 1.112 97 F CA -0.823 57.289 58.000 0.187 0.000 1.235 97 F CB 0.686 39.775 39.000 0.149 0.000 1.027 97 F HN 0.388 nan 8.300 nan 0.000 0.528 98 F N 3.059 123.143 119.950 0.223 0.000 2.669 98 F HA 0.439 4.966 4.527 -0.001 0.000 0.353 98 F C 0.239 176.144 175.800 0.176 0.000 1.192 98 F CA -1.089 57.039 58.000 0.213 0.000 1.317 98 F CB -0.478 38.639 39.000 0.194 0.000 1.652 98 F HN -0.146 nan 8.300 nan 0.000 0.608 99 V N 0.226 120.215 119.914 0.125 0.000 3.102 99 V HA 0.393 4.512 4.120 -0.001 0.000 0.312 99 V C 0.945 177.065 176.094 0.044 0.000 1.135 99 V CA -1.049 61.300 62.300 0.081 0.000 1.022 99 V CB 1.807 33.704 31.823 0.123 0.000 1.056 99 V HN 0.352 nan 8.190 nan 0.000 0.436 100 L N -0.151 121.103 121.223 0.050 0.000 2.043 100 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 100 L C 2.256 179.182 176.870 0.094 0.000 1.075 100 L CA 2.460 57.349 54.840 0.081 0.000 0.752 100 L CB -0.448 41.690 42.059 0.131 0.000 0.891 100 L HN 0.954 nan 8.230 nan 0.000 0.432 101 D N -0.339 120.113 120.400 0.087 0.000 2.190 101 D HA -0.196 4.444 4.640 -0.001 0.000 0.200 101 D C 1.828 178.179 176.300 0.085 0.000 0.992 101 D CA 0.978 55.025 54.000 0.079 0.000 0.854 101 D CB 0.169 41.024 40.800 0.092 0.000 0.936 101 D HN 0.228 nan 8.370 nan 0.000 0.462 102 E N -0.387 119.878 120.200 0.109 0.000 2.479 102 E HA 0.064 4.414 4.350 -0.001 0.000 0.193 102 E C -0.297 176.349 176.600 0.076 0.000 1.049 102 E CA 0.022 56.505 56.400 0.138 0.000 0.870 102 E CB 0.709 30.534 29.700 0.208 0.000 0.944 102 E HN 0.123 nan 8.360 nan 0.000 0.492 103 V N 3.609 123.499 119.914 -0.039 0.000 2.407 103 V HA 0.186 4.305 4.120 -0.001 0.000 0.278 103 V C -2.066 173.883 176.094 -0.241 0.000 1.037 103 V CA -1.701 60.434 62.300 -0.275 0.000 0.900 103 V CB 1.272 33.016 31.823 -0.131 0.000 0.983 103 V HN -0.019 nan 8.190 nan 0.000 0.459 104 P HA 0.244 nan 4.420 nan 0.000 0.273 104 P C 0.019 177.280 177.300 -0.066 0.000 1.250 104 P CA 0.121 63.080 63.100 -0.235 0.000 0.793 104 P CB 0.253 31.777 31.700 -0.293 0.000 1.011 105 H N -1.228 117.813 119.070 -0.047 0.000 2.732 105 H HA 0.504 5.060 4.556 -0.001 0.000 0.351 105 H C 0.667 176.038 175.328 0.071 0.000 1.090 105 H CA -0.180 55.842 56.048 -0.043 0.000 1.431 105 H CB -0.501 29.212 29.762 -0.082 0.000 1.447 105 H HN 0.861 nan 8.280 nan 0.000 0.582 106 C N 0.876 120.268 119.300 0.153 0.000 3.307 106 C HA 0.512 4.971 4.460 -0.001 0.000 0.333 106 C C 1.079 176.198 174.990 0.215 0.000 1.291 106 C CA -0.391 58.750 59.018 0.205 0.000 1.273 106 C CB 1.154 29.060 27.740 0.277 0.000 1.580 106 C HN 1.077 nan 8.230 nan 0.000 0.481 107 E N 0.569 120.862 120.200 0.155 0.000 2.112 107 E HA 0.037 4.387 4.350 -0.001 0.000 0.190 107 E C 0.138 176.807 176.600 0.115 0.000 0.979 107 E CA 1.218 57.688 56.400 0.118 0.000 0.814 107 E CB 0.316 30.063 29.700 0.080 0.000 0.762 107 E HN 0.812 nan 8.360 nan 0.000 0.460 108 T N 1.346 115.964 114.554 0.105 0.000 2.847 108 T HA 0.340 4.689 4.350 -0.001 0.000 0.291 108 T C -1.128 173.536 174.700 -0.061 0.000 0.998 108 T CA -0.626 61.448 62.100 -0.044 0.000 0.967 108 T CB 1.521 70.325 68.868 -0.106 0.000 0.954 108 T HN 0.033 nan 8.240 nan 0.000 0.441 109 L N 4.172 125.246 121.223 -0.248 0.000 2.257 109 L HA 0.624 4.964 4.340 -0.001 0.000 0.290 109 L C -1.509 175.159 176.870 -0.337 0.000 1.044 109 L CA -0.697 53.960 54.840 -0.306 0.000 0.810 109 L CB 0.222 41.810 42.059 -0.785 0.000 1.193 109 L HN 0.644 nan 8.230 nan 0.000 0.425 110 W N 6.577 127.764 121.300 -0.189 0.000 2.335 110 W HA 0.562 5.222 4.660 -0.001 0.000 0.307 110 W C -0.309 176.049 176.519 -0.267 0.000 1.117 110 W CA -0.429 56.798 57.345 -0.197 0.000 1.228 110 W CB 1.129 30.509 29.460 -0.133 0.000 1.240 110 W HN 0.337 nan 8.180 nan 0.000 0.468 111 M N 5.518 124.992 119.600 -0.210 0.000 2.023 111 M HA 0.383 4.862 4.480 -0.001 0.000 0.325 111 M C -0.936 175.093 176.300 -0.452 0.000 0.963 111 M CA -0.289 54.612 55.300 -0.665 0.000 0.928 111 M CB 0.573 32.422 32.600 -1.253 0.000 1.429 111 M HN 0.149 nan 8.290 nan 0.000 0.404 112 L N 2.793 123.957 121.223 -0.098 0.000 2.307 112 L HA 0.999 5.338 4.340 -0.001 0.000 0.284 112 L C -0.197 176.839 176.870 0.276 0.000 1.023 112 L CA -0.733 54.159 54.840 0.088 0.000 0.810 112 L CB 1.620 43.724 42.059 0.075 0.000 1.231 112 L HN 0.711 nan 8.230 nan 0.000 0.423 113 A N 1.350 124.326 122.820 0.260 0.000 2.549 113 A HA 0.811 5.131 4.320 -0.001 0.000 0.297 113 A C -0.439 177.271 177.584 0.209 0.000 1.061 113 A CA -0.546 51.635 52.037 0.239 0.000 0.690 113 A CB 1.936 21.122 19.000 0.311 0.000 1.287 113 A HN 0.667 nan 8.150 nan 0.000 0.402 114 T N -0.364 114.242 114.554 0.087 0.000 2.895 114 T HA 0.692 5.042 4.350 -0.001 0.000 0.283 114 T C 1.115 175.915 174.700 0.167 0.000 1.014 114 T CA 0.345 62.506 62.100 0.102 0.000 1.037 114 T CB 1.243 70.115 68.868 0.007 0.000 1.006 114 T HN 2.553 nan 8.240 nan 0.000 0.468 115 G N 2.480 111.412 108.800 0.220 0.000 2.698 115 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.337 115 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.337 115 G C 1.213 176.308 174.900 0.326 0.000 1.286 115 G CA 1.836 47.091 45.100 0.259 0.000 1.000 115 G HN 1.857 nan 8.290 nan 0.000 0.547 116 T N -1.169 113.435 114.554 0.083 0.000 3.118 116 T HA 0.465 4.814 4.350 -0.001 0.000 0.260 116 T C 2.165 176.968 174.700 0.172 0.000 1.139 116 T CA 1.419 63.494 62.100 -0.043 0.000 1.085 116 T CB 0.012 68.747 68.868 -0.222 0.000 0.934 116 T HN 1.669 nan 8.240 nan 0.000 0.518 117 A N 0.911 123.680 122.820 -0.085 0.000 2.239 117 A HA 0.375 4.694 4.320 -0.001 0.000 0.209 117 A C 1.973 179.439 177.584 -0.198 0.000 1.171 117 A CA 0.068 51.832 52.037 -0.455 0.000 0.768 117 A CB -0.903 17.551 19.000 -0.909 0.000 0.790 117 A HN 0.667 nan 8.150 nan 0.000 0.478 118 I N -0.853 119.687 120.570 -0.049 0.000 2.928 118 I HA -0.050 4.120 4.170 -0.001 0.000 0.266 118 I C 2.117 178.181 176.117 -0.087 0.000 1.234 118 I CA 0.856 62.111 61.300 -0.075 0.000 1.483 118 I CB -0.203 37.572 38.000 -0.375 0.000 1.097 118 I HN 0.349 nan 8.210 nan 0.000 0.455 119 G N 2.448 111.245 108.800 -0.005 0.000 2.529 119 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 119 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 119 G C -0.464 174.433 174.900 -0.005 0.000 1.177 119 G CA 1.081 46.179 45.100 -0.002 0.000 0.773 119 G HN 0.349 nan 8.290 nan 0.000 0.573 120 P HA -0.142 nan 4.420 nan 0.000 0.216 120 P C 1.134 178.457 177.300 0.039 0.000 1.150 120 P CA 1.163 64.293 63.100 0.051 0.000 0.837 120 P CB -0.184 31.599 31.700 0.138 0.000 0.786 121 Y N -0.096 120.266 120.300 0.103 0.000 2.200 121 Y HA -0.084 4.466 4.550 -0.001 0.000 0.290 121 Y C 2.660 178.536 175.900 -0.039 0.000 1.137 121 Y CA 0.530 58.636 58.100 0.010 0.000 1.163 121 Y CB -1.772 36.674 38.460 -0.023 0.000 0.988 121 Y HN -0.164 nan 8.280 nan 0.000 0.518 122 L N -1.285 119.979 121.223 0.068 0.000 2.083 122 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 122 L C 2.663 179.539 176.870 0.010 0.000 1.083 122 L CA 1.584 56.403 54.840 -0.036 0.000 0.752 122 L CB -0.748 41.179 42.059 -0.220 0.000 0.899 122 L HN 0.187 nan 8.230 nan 0.000 0.433 123 S N 0.497 116.228 115.700 0.051 0.000 2.348 123 S HA -0.166 4.304 4.470 -0.001 0.000 0.221 123 S C 2.006 176.659 174.600 0.089 0.000 1.033 123 S CA 1.231 59.491 58.200 0.101 0.000 1.010 123 S CB -0.216 63.104 63.200 0.200 0.000 0.891 123 S HN 0.277 nan 8.310 nan 0.000 0.442 124 I N 1.274 121.905 120.570 0.102 0.000 2.151 124 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 124 I C 2.118 178.282 176.117 0.079 0.000 1.080 124 I CA 1.353 62.704 61.300 0.086 0.000 1.339 124 I CB -0.335 37.721 38.000 0.092 0.000 1.039 124 I HN 0.317 nan 8.210 nan 0.000 0.409 125 L N -0.290 120.970 121.223 0.061 0.000 2.313 125 L HA -0.082 4.258 4.340 -0.001 0.000 0.214 125 L C 2.600 179.574 176.870 0.174 0.000 1.119 125 L CA 0.816 55.702 54.840 0.075 0.000 0.809 125 L CB -0.457 41.552 42.059 -0.083 0.000 0.933 125 L HN 0.130 nan 8.230 nan 0.000 0.449 126 R N -0.372 120.188 120.500 0.101 0.000 2.073 126 R HA -0.110 4.230 4.340 -0.001 0.000 0.229 126 R C 2.183 178.523 176.300 0.066 0.000 1.120 126 R CA 0.932 57.083 56.100 0.086 0.000 0.967 126 R CB -0.305 30.026 30.300 0.050 0.000 0.862 126 R HN 0.144 nan 8.270 nan 0.000 0.436 127 L N 0.088 121.340 121.223 0.049 0.000 2.027 127 L HA 0.061 4.400 4.340 -0.001 0.000 0.206 127 L C 1.114 178.006 176.870 0.037 0.000 1.074 127 L CA 2.301 57.148 54.840 0.013 0.000 0.745 127 L CB -0.662 41.389 42.059 -0.013 0.000 0.898 127 L HN 0.454 nan 8.230 nan 0.000 0.433 128 G N -0.316 108.542 108.800 0.097 0.000 2.176 128 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.252 128 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.252 128 G C 0.138 175.087 174.900 0.082 0.000 1.024 128 G CA 0.551 45.735 45.100 0.139 0.000 0.755 128 G HN 0.364 nan 8.290 nan 0.000 0.507 129 K N 0.335 120.772 120.400 0.062 0.000 2.118 129 K HA 0.530 4.850 4.320 -0.001 0.000 0.254 129 K C 0.598 177.239 176.600 0.067 0.000 0.961 129 K CA -0.507 55.804 56.287 0.039 0.000 0.876 129 K CB 0.841 33.345 32.500 0.008 0.000 1.077 129 K HN 0.066 nan 8.250 nan 0.000 0.440 130 D N 0.733 121.162 120.400 0.048 0.000 2.945 130 D HA -0.178 4.462 4.640 -0.001 0.000 0.225 130 D C 0.409 176.778 176.300 0.116 0.000 1.158 130 D CA 0.728 54.758 54.000 0.050 0.000 0.805 130 D CB -1.351 39.479 40.800 0.051 0.000 1.098 130 D HN 0.420 nan 8.370 nan 0.000 0.426 131 L N -0.358 120.955 121.223 0.151 0.000 2.616 131 L HA 0.082 4.422 4.340 -0.001 0.000 0.229 131 L C 1.738 178.718 176.870 0.183 0.000 1.110 131 L CA -0.132 54.882 54.840 0.290 0.000 0.884 131 L CB 0.215 42.451 42.059 0.295 0.000 1.115 131 L HN -0.124 nan 8.230 nan 0.000 0.481 132 D N 1.420 121.845 120.400 0.043 0.000 2.218 132 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 132 D C 1.987 178.229 176.300 -0.096 0.000 0.976 132 D CA 0.960 54.955 54.000 -0.009 0.000 0.853 132 D CB 0.079 40.861 40.800 -0.031 0.000 0.939 132 D HN 0.472 nan 8.370 nan 0.000 0.481 133 R N -0.192 120.155 120.500 -0.255 0.000 2.316 133 R HA 0.021 4.360 4.340 -0.001 0.000 0.202 133 R C 0.052 176.036 176.300 -0.527 0.000 1.029 133 R CA 0.293 56.137 56.100 -0.427 0.000 1.018 133 R CB -0.303 29.646 30.300 -0.584 0.000 0.888 133 R HN -0.025 nan 8.270 nan 0.000 0.471 134 F N 1.148 121.086 119.950 -0.020 0.000 2.443 134 F HA 0.364 4.891 4.527 -0.001 0.000 0.335 134 F C 1.350 177.132 175.800 -0.029 0.000 1.104 134 F CA -1.369 56.612 58.000 -0.030 0.000 1.013 134 F CB 1.928 40.900 39.000 -0.047 0.000 1.136 134 F HN -0.256 nan 8.300 nan 0.000 0.470 135 K N 1.248 121.726 120.400 0.129 0.000 2.076 135 K HA 0.048 4.367 4.320 -0.001 0.000 0.204 135 K C -0.187 176.435 176.600 0.037 0.000 1.051 135 K CA 0.976 57.299 56.287 0.060 0.000 0.949 135 K CB 0.194 32.714 32.500 0.033 0.000 0.726 135 K HN 0.563 nan 8.250 nan 0.000 0.443 136 N N 0.639 119.343 118.700 0.008 0.000 2.238 136 N HA 0.304 5.044 4.740 -0.001 0.000 0.302 136 N C -1.291 174.109 175.510 -0.183 0.000 1.072 136 N CA -0.466 52.525 53.050 -0.099 0.000 0.792 136 N CB 2.091 40.475 38.487 -0.171 0.000 1.425 136 N HN -0.005 nan 8.380 nan 0.000 0.478 137 L N 1.223 122.296 121.223 -0.249 0.000 2.362 137 L HA 0.612 4.951 4.340 -0.001 0.000 0.275 137 L C -0.708 175.906 176.870 -0.425 0.000 0.998 137 L CA -1.009 53.618 54.840 -0.355 0.000 0.820 137 L CB 2.106 43.966 42.059 -0.332 0.000 1.270 137 L HN 0.093 nan 8.230 nan 0.000 0.415 138 V N 4.135 123.738 119.914 -0.519 0.000 2.483 138 V HA 0.422 4.542 4.120 -0.001 0.000 0.297 138 V C -0.661 175.230 176.094 -0.339 0.000 1.027 138 V CA -0.532 61.468 62.300 -0.499 0.000 0.855 138 V CB 2.268 33.553 31.823 -0.897 0.000 0.995 138 V HN 0.449 nan 8.190 nan 0.000 0.424 139 L N 6.851 127.922 121.223 -0.253 0.000 2.319 139 L HA 0.747 5.086 4.340 -0.001 0.000 0.281 139 L C -0.663 176.160 176.870 -0.080 0.000 1.005 139 L CA -0.043 54.671 54.840 -0.211 0.000 0.828 139 L CB 1.692 43.632 42.059 -0.199 0.000 1.227 139 L HN 0.452 nan 8.230 nan 0.000 0.415 140 V N 5.183 125.081 119.914 -0.027 0.000 2.409 140 V HA 0.390 4.509 4.120 -0.001 0.000 0.291 140 V C -0.532 175.652 176.094 0.150 0.000 1.020 140 V CA -0.579 61.763 62.300 0.069 0.000 0.848 140 V CB 1.255 33.136 31.823 0.097 0.000 0.990 140 V HN 0.783 nan 8.190 nan 0.000 0.430 141 H N 3.823 122.915 119.070 0.036 0.000 2.511 141 H HA 0.751 5.307 4.556 -0.001 0.000 0.328 141 H C -0.397 174.958 175.328 0.044 0.000 1.044 141 H CA -0.556 55.528 56.048 0.060 0.000 1.212 141 H CB 1.579 31.384 29.762 0.072 0.000 1.428 141 H HN 0.801 nan 8.280 nan 0.000 0.483 142 A N 3.906 126.722 122.820 -0.007 0.000 2.317 142 A HA 0.788 5.108 4.320 -0.001 0.000 0.327 142 A C -0.915 176.535 177.584 -0.223 0.000 1.178 142 A CA 0.049 52.018 52.037 -0.114 0.000 0.817 142 A CB 1.104 20.086 19.000 -0.031 0.000 1.189 142 A HN 0.811 nan 8.150 nan 0.000 0.489 143 A N 1.593 124.282 122.820 -0.220 0.000 2.583 143 A HA 0.711 5.031 4.320 -0.001 0.000 0.289 143 A C 0.606 178.095 177.584 -0.159 0.000 1.151 143 A CA -0.609 51.325 52.037 -0.171 0.000 0.695 143 A CB 0.695 19.572 19.000 -0.205 0.000 1.290 143 A HN 0.761 nan 8.150 nan 0.000 0.419 144 R N -1.321 119.073 120.500 -0.178 0.000 2.075 144 R HA 0.093 4.432 4.340 -0.001 0.000 0.226 144 R C -0.561 175.364 176.300 -0.626 0.000 1.114 144 R CA 1.412 57.259 56.100 -0.422 0.000 0.972 144 R CB -0.114 29.877 30.300 -0.514 0.000 0.869 144 R HN 0.653 nan 8.270 nan 0.000 0.437 145 Y N -2.420 117.874 120.300 -0.009 0.000 2.576 145 Y HA 0.372 4.922 4.550 -0.001 0.000 0.346 145 Y C 0.722 176.615 175.900 -0.012 0.000 1.018 145 Y CA -0.806 57.292 58.100 -0.003 0.000 1.050 145 Y CB 1.460 39.928 38.460 0.013 0.000 1.280 145 Y HN -0.167 nan 8.280 nan 0.000 0.474 146 A N 1.054 123.969 122.820 0.159 0.000 1.972 146 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 146 A C 2.084 179.719 177.584 0.086 0.000 1.169 146 A CA 1.979 54.066 52.037 0.083 0.000 0.635 146 A CB -1.086 17.958 19.000 0.072 0.000 0.810 146 A HN 0.897 nan 8.150 nan 0.000 0.446 147 A N -0.258 122.636 122.820 0.123 0.000 2.121 147 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 147 A C 1.355 179.007 177.584 0.115 0.000 1.154 147 A CA 1.551 53.649 52.037 0.102 0.000 0.679 147 A CB -0.350 18.700 19.000 0.083 0.000 0.795 147 A HN 0.432 nan 8.150 nan 0.000 0.458 148 D N -0.301 120.177 120.400 0.131 0.000 2.349 148 D HA 0.079 4.718 4.640 -0.001 0.000 0.224 148 D C 0.316 176.670 176.300 0.091 0.000 1.029 148 D CA 0.332 54.410 54.000 0.130 0.000 0.879 148 D CB -0.069 40.813 40.800 0.136 0.000 0.906 148 D HN 0.413 nan 8.370 nan 0.000 0.528 149 L N 1.314 122.558 121.223 0.034 0.000 2.423 149 L HA 0.133 4.472 4.340 -0.001 0.000 0.249 149 L C 1.352 178.192 176.870 -0.051 0.000 1.276 149 L CA -0.268 54.597 54.840 0.041 0.000 1.199 149 L CB 0.042 42.111 42.059 0.017 0.000 1.407 149 L HN -0.184 nan 8.230 nan 0.000 0.410 150 S N -0.115 115.468 115.700 -0.196 0.000 2.399 150 S HA -0.161 4.309 4.470 -0.001 0.000 0.231 150 S C 1.142 175.083 174.600 -1.098 0.000 1.022 150 S CA 1.335 59.007 58.200 -0.880 0.000 0.983 150 S CB -0.206 62.015 63.200 -1.632 0.000 0.803 150 S HN 0.549 nan 8.310 nan 0.000 0.480 151 Y N 0.897 120.874 120.300 -0.537 0.000 2.532 151 Y HA 0.347 4.896 4.550 -0.001 0.000 0.283 151 Y C 1.486 177.286 175.900 -0.168 0.000 1.181 151 Y CA -0.716 57.151 58.100 -0.389 0.000 1.256 151 Y CB -0.210 38.007 38.460 -0.405 0.000 1.112 151 Y HN 0.120 nan 8.280 nan 0.000 0.521 152 L N 1.738 122.955 121.223 -0.011 0.000 2.043 152 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 152 L C -0.860 176.026 176.870 0.026 0.000 1.075 152 L CA 2.095 56.952 54.840 0.029 0.000 0.752 152 L CB -1.349 40.722 42.059 0.021 0.000 0.891 152 L HN 0.026 nan 8.230 nan 0.000 0.432 153 P HA -0.175 nan 4.420 nan 0.000 0.215 153 P C 1.904 179.238 177.300 0.057 0.000 1.153 153 P CA 1.178 64.299 63.100 0.034 0.000 0.853 153 P CB -0.105 31.615 31.700 0.034 0.000 0.788 154 L N -1.265 120.007 121.223 0.082 0.000 2.017 154 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 154 L C 2.248 179.157 176.870 0.065 0.000 1.073 154 L CA 1.952 56.853 54.840 0.101 0.000 0.745 154 L CB -1.325 40.838 42.059 0.173 0.000 0.894 154 L HN -0.105 nan 8.230 nan 0.000 0.432 155 M N -1.143 118.488 119.600 0.051 0.000 2.149 155 M HA -0.280 4.200 4.480 -0.001 0.000 0.261 155 M C 2.270 178.587 176.300 0.027 0.000 1.064 155 M CA 1.934 57.248 55.300 0.024 0.000 1.102 155 M CB -0.412 32.203 32.600 0.025 0.000 1.369 155 M HN 0.371 nan 8.290 nan 0.000 0.408 156 Q N -0.202 119.619 119.800 0.036 0.000 2.079 156 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 156 Q C 2.036 178.064 176.000 0.046 0.000 0.974 156 Q CA 1.015 56.839 55.803 0.036 0.000 0.840 156 Q CB -0.056 28.702 28.738 0.034 0.000 0.898 156 Q HN 0.432 nan 8.270 nan 0.000 0.430 157 E N 0.667 120.901 120.200 0.055 0.000 2.106 157 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 157 E C 2.090 178.742 176.600 0.087 0.000 0.984 157 E CA 0.770 57.208 56.400 0.063 0.000 0.806 157 E CB -0.092 29.646 29.700 0.064 0.000 0.750 157 E HN 0.396 nan 8.360 nan 0.000 0.458 158 L N 0.693 121.977 121.223 0.101 0.000 2.046 158 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 158 L C 2.679 179.682 176.870 0.221 0.000 1.077 158 L CA 1.311 56.258 54.840 0.178 0.000 0.747 158 L CB -0.412 41.706 42.059 0.097 0.000 0.896 158 L HN 0.166 nan 8.230 nan 0.000 0.432 159 E N 0.737 120.994 120.200 0.096 0.000 2.085 159 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 159 E C 2.158 178.821 176.600 0.104 0.000 0.994 159 E CA 1.457 57.901 56.400 0.073 0.000 0.801 159 E CB 0.116 29.829 29.700 0.023 0.000 0.743 159 E HN 0.357 nan 8.360 nan 0.000 0.453 160 K N 0.249 120.697 120.400 0.081 0.000 2.026 160 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 160 K C 2.465 179.099 176.600 0.057 0.000 1.048 160 K CA 1.289 57.611 56.287 0.058 0.000 0.929 160 K CB -0.213 32.311 32.500 0.041 0.000 0.713 160 K HN 0.051 nan 8.250 nan 0.000 0.439 161 R N 0.259 120.804 120.500 0.075 0.000 2.105 161 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 161 R C 1.309 177.546 176.300 -0.105 0.000 1.135 161 R CA 1.609 57.702 56.100 -0.011 0.000 0.967 161 R CB -0.123 30.176 30.300 -0.000 0.000 0.861 161 R HN 0.279 nan 8.270 nan 0.000 0.442 162 Y N 0.945 121.236 120.300 -0.014 0.000 2.490 162 Y HA 0.092 4.641 4.550 -0.001 0.000 0.281 162 Y C 0.106 175.994 175.900 -0.019 0.000 1.174 162 Y CA 0.452 58.541 58.100 -0.018 0.000 1.295 162 Y CB 0.182 38.626 38.460 -0.026 0.000 1.062 162 Y HN 0.184 nan 8.280 nan 0.000 0.522 163 E N -0.294 119.953 120.200 0.079 0.000 2.269 163 E HA -0.301 4.049 4.350 -0.001 0.000 0.223 163 E C 1.399 178.025 176.600 0.043 0.000 1.244 163 E CA 0.437 56.861 56.400 0.040 0.000 0.713 163 E CB -1.678 28.027 29.700 0.007 0.000 1.178 163 E HN 0.706 nan 8.360 nan 0.000 0.370 164 G N -0.027 108.804 108.800 0.051 0.000 2.234 164 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.235 164 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.235 164 G C 0.803 175.712 174.900 0.016 0.000 0.997 164 G CA 0.647 45.761 45.100 0.023 0.000 0.623 164 G HN 0.388 nan 8.290 nan 0.000 0.514 165 K N -0.252 120.183 120.400 0.058 0.000 2.097 165 K HA 0.191 4.510 4.320 -0.001 0.000 0.205 165 K C 1.117 177.694 176.600 -0.040 0.000 1.050 165 K CA 0.957 57.268 56.287 0.041 0.000 0.938 165 K CB -0.087 32.493 32.500 0.133 0.000 0.718 165 K HN 0.458 nan 8.250 nan 0.000 0.442 166 L N 2.082 123.278 121.223 -0.045 0.000 2.276 166 L HA 0.275 4.614 4.340 -0.001 0.000 0.286 166 L C -1.063 175.723 176.870 -0.140 0.000 1.061 166 L CA -0.143 54.584 54.840 -0.187 0.000 0.807 166 L CB 1.198 43.049 42.059 -0.347 0.000 1.177 166 L HN 0.014 nan 8.230 nan 0.000 0.429 167 R N 6.286 126.675 120.500 -0.186 0.000 2.494 167 R HA 0.655 4.994 4.340 -0.001 0.000 0.305 167 R C -0.876 175.337 176.300 -0.146 0.000 0.959 167 R CA -0.747 55.266 56.100 -0.146 0.000 0.864 167 R CB 1.668 31.867 30.300 -0.169 0.000 1.159 167 R HN 0.777 nan 8.270 nan 0.000 0.446 168 I N -0.754 119.764 120.570 -0.087 0.000 2.603 168 I HA 0.610 4.780 4.170 -0.001 0.000 0.300 168 I C -0.826 175.278 176.117 -0.022 0.000 1.017 168 I CA -0.999 60.265 61.300 -0.060 0.000 1.098 168 I CB 2.093 40.069 38.000 -0.039 0.000 1.279 168 I HN 0.373 nan 8.210 nan 0.000 0.437 169 Q N 3.469 123.271 119.800 0.003 0.000 2.309 169 Q HA 0.529 4.868 4.340 -0.001 0.000 0.273 169 Q C -1.329 174.697 176.000 0.045 0.000 1.040 169 Q CA -0.459 55.359 55.803 0.025 0.000 0.834 169 Q CB 2.244 31.005 28.738 0.039 0.000 1.345 169 Q HN 0.939 nan 8.270 nan 0.000 0.414 170 T N -0.233 114.342 114.554 0.035 0.000 2.888 170 T HA 0.873 5.223 4.350 -0.001 0.000 0.284 170 T C -0.594 174.106 174.700 0.001 0.000 1.017 170 T CA -0.684 61.432 62.100 0.026 0.000 1.022 170 T CB 1.367 70.246 68.868 0.019 0.000 1.013 170 T HN 0.328 nan 8.240 nan 0.000 0.465 171 V N 2.572 122.470 119.914 -0.026 0.000 2.656 171 V HA 0.707 4.826 4.120 -0.001 0.000 0.307 171 V C -0.220 175.831 176.094 -0.071 0.000 1.051 171 V CA -0.893 61.386 62.300 -0.035 0.000 0.893 171 V CB 1.764 33.572 31.823 -0.026 0.000 0.999 171 V HN 1.067 nan 8.190 nan 0.000 0.426 172 V N 1.494 121.369 119.914 -0.064 0.000 2.588 172 V HA 0.640 4.759 4.120 -0.001 0.000 0.304 172 V C 0.632 176.666 176.094 -0.101 0.000 1.042 172 V CA 0.231 62.476 62.300 -0.092 0.000 0.877 172 V CB 1.618 33.403 31.823 -0.062 0.000 0.996 172 V HN 0.883 nan 8.190 nan 0.000 0.425 173 S N 2.945 118.555 115.700 -0.150 0.000 2.503 173 S HA 0.148 4.618 4.470 -0.001 0.000 0.217 173 S C 1.212 175.722 174.600 -0.150 0.000 0.999 173 S CA -0.165 57.954 58.200 -0.135 0.000 0.914 173 S CB -0.066 63.057 63.200 -0.128 0.000 0.782 173 S HN 0.769 nan 8.310 nan 0.000 0.520 174 R N 1.506 121.867 120.500 -0.233 0.000 2.437 174 R HA 0.395 4.734 4.340 -0.001 0.000 0.257 174 R C 0.190 176.481 176.300 -0.015 0.000 0.927 174 R CA 0.218 56.213 56.100 -0.174 0.000 1.078 174 R CB -0.036 30.027 30.300 -0.395 0.000 1.161 174 R HN 0.860 nan 8.270 nan 0.000 0.529 175 E N -0.952 119.247 120.200 -0.001 0.000 2.456 175 E HA 0.350 4.700 4.350 -0.001 0.000 0.278 175 E C -1.273 175.344 176.600 0.029 0.000 1.034 175 E CA -0.850 55.585 56.400 0.058 0.000 0.846 175 E CB 1.036 30.818 29.700 0.138 0.000 1.460 175 E HN -0.280 nan 8.360 nan 0.000 0.463 176 T N 0.426 115.001 114.554 0.035 0.000 2.756 176 T HA 0.678 5.028 4.350 -0.001 0.000 0.290 176 T C -1.020 173.698 174.700 0.030 0.000 0.985 176 T CA -0.340 61.774 62.100 0.024 0.000 0.955 176 T CB 1.023 69.903 68.868 0.020 0.000 0.930 176 T HN 0.593 nan 8.240 nan 0.000 0.451 177 A N 2.650 125.485 122.820 0.025 0.000 2.359 177 A HA 0.823 5.142 4.320 -0.001 0.000 0.303 177 A C 0.175 177.771 177.584 0.021 0.000 1.066 177 A CA -0.913 51.141 52.037 0.029 0.000 0.730 177 A CB 0.889 19.910 19.000 0.035 0.000 1.211 177 A HN 1.023 nan 8.150 nan 0.000 0.439 178 A N 1.257 124.090 122.820 0.020 0.000 2.567 178 A HA 0.478 4.797 4.320 -0.001 0.000 0.240 178 A C 1.580 179.174 177.584 0.017 0.000 1.053 178 A CA 1.229 53.276 52.037 0.017 0.000 0.755 178 A CB -0.491 18.520 19.000 0.017 0.000 0.978 178 A HN 2.786 nan 8.150 nan 0.000 0.507 179 G N 1.615 110.424 108.800 0.015 0.000 2.254 179 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.225 179 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.225 179 G C 0.381 175.289 174.900 0.013 0.000 1.003 179 G CA 0.311 45.420 45.100 0.015 0.000 0.622 179 G HN 1.442 nan 8.290 nan 0.000 0.507 180 S N 0.260 115.966 115.700 0.011 0.000 2.607 180 S HA 0.799 5.269 4.470 -0.001 0.000 0.303 180 S C -0.025 174.577 174.600 0.003 0.000 1.086 180 S CA -0.769 57.434 58.200 0.006 0.000 0.995 180 S CB 2.109 65.308 63.200 -0.001 0.000 1.084 180 S HN 0.435 nan 8.310 nan 0.000 0.507 181 L N 1.539 122.762 121.223 0.001 0.000 2.375 181 L HA 0.411 4.750 4.340 -0.001 0.000 0.271 181 L C 0.115 176.978 176.870 -0.012 0.000 1.107 181 L CA -0.328 54.511 54.840 -0.002 0.000 0.806 181 L CB 1.008 43.067 42.059 0.001 0.000 1.146 181 L HN 0.564 nan 8.230 nan 0.000 0.447 182 T N 1.905 116.451 114.554 -0.013 0.000 2.743 182 T HA 0.662 5.012 4.350 -0.001 0.000 0.292 182 T C 0.249 174.933 174.700 -0.028 0.000 0.972 182 T CA -0.225 61.861 62.100 -0.022 0.000 0.967 182 T CB 1.319 70.177 68.868 -0.015 0.000 0.926 182 T HN 0.929 nan 8.240 nan 0.000 0.459 183 G N 2.914 111.690 108.800 -0.040 0.000 2.345 183 G HA2 0.344 4.303 3.960 -0.001 0.000 0.285 183 G HA3 0.344 4.303 3.960 -0.001 0.000 0.285 183 G C -1.823 173.048 174.900 -0.049 0.000 1.297 183 G CA -1.068 44.008 45.100 -0.041 0.000 0.875 183 G HN 0.608 nan 8.290 nan 0.000 0.506 184 R N -0.512 119.961 120.500 -0.045 0.000 2.664 184 R HA 0.588 4.927 4.340 -0.001 0.000 0.286 184 R C 1.426 177.699 176.300 -0.045 0.000 0.967 184 R CA -0.901 55.170 56.100 -0.047 0.000 0.933 184 R CB 2.037 32.309 30.300 -0.046 0.000 1.146 184 R HN 0.429 nan 8.270 nan 0.000 0.468 185 I N 3.068 123.611 120.570 -0.045 0.000 2.113 185 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 185 I C -0.845 175.234 176.117 -0.064 0.000 1.064 185 I CA 1.717 62.989 61.300 -0.047 0.000 1.320 185 I CB -0.776 37.200 38.000 -0.041 0.000 1.028 185 I HN 0.518 nan 8.210 nan 0.000 0.406 186 P HA -0.192 nan 4.420 nan 0.000 0.215 186 P C 1.461 178.721 177.300 -0.067 0.000 1.153 186 P CA 1.972 65.028 63.100 -0.073 0.000 0.853 186 P CB -0.051 31.610 31.700 -0.066 0.000 0.788 187 A N -0.690 122.097 122.820 -0.055 0.000 1.902 187 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 187 A C 2.208 179.763 177.584 -0.048 0.000 1.181 187 A CA 1.436 53.444 52.037 -0.047 0.000 0.623 187 A CB -1.649 17.328 19.000 -0.039 0.000 0.818 187 A HN 0.113 nan 8.150 nan 0.000 0.443 188 L N -0.660 120.534 121.223 -0.048 0.000 2.141 188 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 188 L C 2.412 179.246 176.870 -0.061 0.000 1.094 188 L CA 0.838 55.652 54.840 -0.043 0.000 0.763 188 L CB -0.431 41.608 42.059 -0.033 0.000 0.908 188 L HN 0.397 nan 8.230 nan 0.000 0.437 189 I N -0.308 120.209 120.570 -0.087 0.000 2.163 189 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 189 I C 2.614 178.670 176.117 -0.102 0.000 1.081 189 I CA 1.291 62.515 61.300 -0.126 0.000 1.353 189 I CB -0.238 37.661 38.000 -0.168 0.000 1.054 189 I HN 0.301 nan 8.210 nan 0.000 0.407 190 E N 1.006 121.156 120.200 -0.084 0.000 2.085 190 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 190 E C 2.092 178.659 176.600 -0.054 0.000 0.994 190 E CA 1.848 58.206 56.400 -0.069 0.000 0.801 190 E CB 0.022 29.687 29.700 -0.058 0.000 0.743 190 E HN 0.493 nan 8.360 nan 0.000 0.453 191 S N -1.175 114.497 115.700 -0.046 0.000 2.603 191 S HA 0.087 4.556 4.470 -0.001 0.000 0.229 191 S C 1.570 176.151 174.600 -0.031 0.000 0.972 191 S CA 0.742 58.922 58.200 -0.034 0.000 0.935 191 S CB 0.168 63.351 63.200 -0.028 0.000 0.769 191 S HN 0.536 nan 8.310 nan 0.000 0.536 192 G N 1.124 109.900 108.800 -0.040 0.000 2.184 192 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.264 192 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.264 192 G C 0.642 175.532 174.900 -0.016 0.000 0.975 192 G CA 0.568 45.649 45.100 -0.031 0.000 0.642 192 G HN 0.586 nan 8.290 nan 0.000 0.536 193 E N -0.653 119.538 120.200 -0.015 0.000 2.072 193 E HA 0.006 4.356 4.350 -0.001 0.000 0.191 193 E C 2.487 179.095 176.600 0.013 0.000 0.985 193 E CA 1.138 57.537 56.400 -0.002 0.000 0.801 193 E CB -0.088 29.608 29.700 -0.006 0.000 0.750 193 E HN 0.445 nan 8.360 nan 0.000 0.452 194 L N 1.785 123.011 121.223 0.006 0.000 1.970 194 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 194 L C 1.892 178.824 176.870 0.103 0.000 1.071 194 L CA 1.933 56.797 54.840 0.040 0.000 0.751 194 L CB -0.336 41.721 42.059 -0.003 0.000 0.889 194 L HN 0.030 nan 8.230 nan 0.000 0.432 195 E N -1.039 119.207 120.200 0.077 0.000 2.085 195 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 195 E C 2.112 178.783 176.600 0.118 0.000 0.994 195 E CA 1.515 58.009 56.400 0.157 0.000 0.801 195 E CB -0.186 29.557 29.700 0.070 0.000 0.743 195 E HN 0.488 nan 8.360 nan 0.000 0.453 196 S N 0.264 116.001 115.700 0.062 0.000 2.355 196 S HA -0.127 4.342 4.470 -0.001 0.000 0.222 196 S C 2.153 176.779 174.600 0.044 0.000 1.031 196 S CA 1.517 59.743 58.200 0.043 0.000 0.993 196 S CB -0.316 62.899 63.200 0.024 0.000 0.859 196 S HN 0.297 nan 8.310 nan 0.000 0.453 197 T N 2.215 116.796 114.554 0.046 0.000 2.777 197 T HA 0.094 4.443 4.350 -0.001 0.000 0.266 197 T C 1.759 176.485 174.700 0.043 0.000 1.040 197 T CA 0.945 63.068 62.100 0.038 0.000 1.141 197 T CB -0.321 68.568 68.868 0.035 0.000 0.868 197 T HN 0.251 nan 8.240 nan 0.000 0.444 198 I N 0.535 121.149 120.570 0.074 0.000 2.439 198 I HA 0.086 4.255 4.170 -0.001 0.000 0.251 198 I C 1.876 178.005 176.117 0.020 0.000 1.139 198 I CA 0.966 62.295 61.300 0.048 0.000 1.438 198 I CB -0.227 37.828 38.000 0.091 0.000 1.085 198 I HN 0.487 nan 8.210 nan 0.000 0.427 199 G N 1.044 109.876 108.800 0.053 0.000 2.130 199 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 199 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 199 G C -0.125 174.800 174.900 0.043 0.000 0.999 199 G CA -0.297 44.824 45.100 0.035 0.000 0.686 199 G HN 0.244 nan 8.290 nan 0.000 0.515 200 L N 0.420 121.706 121.223 0.105 0.000 2.482 200 L HA 0.551 4.891 4.340 -0.001 0.000 0.263 200 L C -2.292 174.761 176.870 0.305 0.000 0.957 200 L CA -2.226 52.696 54.840 0.137 0.000 0.836 200 L CB 3.117 45.180 42.059 0.006 0.000 1.324 200 L HN -0.041 nan 8.230 nan 0.000 0.406 201 P HA 0.227 nan 4.420 nan 0.000 0.279 201 P C -1.270 176.200 177.300 0.283 0.000 1.252 201 P CA -0.646 62.573 63.100 0.198 0.000 0.811 201 P CB 1.653 33.411 31.700 0.097 0.000 1.035 202 M N 3.408 123.015 119.600 0.011 0.000 2.023 202 M HA 0.272 4.751 4.480 -0.001 0.000 0.325 202 M C -1.311 174.893 176.300 -0.161 0.000 0.963 202 M CA -0.330 54.838 55.300 -0.221 0.000 0.928 202 M CB -0.020 32.074 32.600 -0.844 0.000 1.429 202 M HN 0.372 nan 8.290 nan 0.000 0.404 203 N N 2.463 121.131 118.700 -0.053 0.000 2.647 203 N HA 0.323 5.062 4.740 -0.001 0.000 0.266 203 N C -0.284 175.181 175.510 -0.074 0.000 1.373 203 N CA -1.023 51.979 53.050 -0.080 0.000 0.807 203 N CB 0.777 39.239 38.487 -0.042 0.000 1.513 203 N HN 0.528 nan 8.380 nan 0.000 0.505 204 K N -0.833 119.473 120.400 -0.156 0.000 2.360 204 K HA -0.032 4.287 4.320 -0.001 0.000 0.201 204 K C 0.308 176.909 176.600 0.001 0.000 1.046 204 K CA 1.397 57.548 56.287 -0.227 0.000 0.945 204 K CB -0.026 32.229 32.500 -0.409 0.000 0.750 204 K HN 0.477 nan 8.250 nan 0.000 0.464 205 E N 0.513 120.723 120.200 0.017 0.000 2.158 205 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 205 E C 1.578 178.230 176.600 0.086 0.000 0.982 205 E CA 1.691 58.125 56.400 0.055 0.000 0.823 205 E CB 0.344 30.065 29.700 0.036 0.000 0.766 205 E HN 0.664 nan 8.360 nan 0.000 0.468 206 T N -3.976 110.639 114.554 0.101 0.000 2.958 206 T HA 0.298 4.647 4.350 -0.001 0.000 0.256 206 T C 0.711 175.521 174.700 0.185 0.000 0.983 206 T CA -0.440 61.738 62.100 0.130 0.000 0.924 206 T CB 0.445 69.388 68.868 0.125 0.000 1.136 206 T HN -0.126 nan 8.240 nan 0.000 0.506 207 S N 0.750 116.575 115.700 0.208 0.000 2.568 207 S HA 0.664 5.133 4.470 -0.001 0.000 0.302 207 S C -1.453 173.307 174.600 0.267 0.000 1.082 207 S CA -0.729 57.644 58.200 0.287 0.000 1.009 207 S CB 1.714 65.115 63.200 0.336 0.000 1.069 207 S HN 0.558 nan 8.310 nan 0.000 0.500 208 H N 0.312 119.511 119.070 0.214 0.000 2.538 208 H HA 0.678 5.234 4.556 -0.001 0.000 0.353 208 H C -1.418 174.004 175.328 0.156 0.000 1.109 208 H CA -0.472 55.656 56.048 0.134 0.000 1.192 208 H CB 0.981 30.769 29.762 0.044 0.000 1.555 208 H HN 0.361 nan 8.280 nan 0.000 0.518 209 V N 6.328 126.073 119.914 -0.281 0.000 2.448 209 V HA 0.314 4.433 4.120 -0.001 0.000 0.295 209 V C -0.125 175.949 176.094 -0.033 0.000 1.025 209 V CA -0.648 61.609 62.300 -0.073 0.000 0.859 209 V CB 1.378 33.119 31.823 -0.137 0.000 0.988 209 V HN 0.788 nan 8.190 nan 0.000 0.431 210 M N 5.934 125.598 119.600 0.106 0.000 2.180 210 M HA 0.610 5.090 4.480 -0.001 0.000 0.350 210 M C -1.168 175.347 176.300 0.358 0.000 1.125 210 M CA -0.272 55.172 55.300 0.241 0.000 1.031 210 M CB 1.511 34.203 32.600 0.153 0.000 1.623 210 M HN 0.446 nan 8.290 nan 0.000 0.451 211 L N 2.927 124.414 121.223 0.440 0.000 2.385 211 L HA 0.670 5.010 4.340 -0.001 0.000 0.273 211 L C -1.082 175.919 176.870 0.219 0.000 0.990 211 L CA -0.668 54.335 54.840 0.272 0.000 0.821 211 L CB 2.166 44.278 42.059 0.089 0.000 1.279 211 L HN 0.740 nan 8.230 nan 0.000 0.412 212 C N 2.634 121.976 119.300 0.070 0.000 2.686 212 C HA 0.951 5.410 4.460 -0.001 0.000 0.318 212 C C 0.519 175.263 174.990 -0.409 0.000 1.160 212 C CA 0.769 59.618 59.018 -0.281 0.000 1.396 212 C CB 0.650 28.149 27.740 -0.401 0.000 1.924 212 C HN 1.126 nan 8.230 nan 0.000 0.471 213 G N 4.537 112.979 108.800 -0.597 0.000 2.254 213 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.193 213 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.193 213 G C -0.564 173.938 174.900 -0.663 0.000 1.233 213 G CA -0.067 44.644 45.100 -0.649 0.000 1.290 213 G HN 0.986 nan 8.290 nan 0.000 0.517 214 N N 3.224 121.563 118.700 -0.602 0.000 2.440 214 N HA 0.204 4.944 4.740 -0.001 0.000 0.265 214 N C -0.479 174.587 175.510 -0.740 0.000 1.239 214 N CA -0.655 51.885 53.050 -0.850 0.000 0.909 214 N CB 1.643 39.967 38.487 -0.272 0.000 1.066 214 N HN 0.212 nan 8.380 nan 0.000 0.474 215 P HA -0.178 nan 4.420 nan 0.000 0.218 215 P C 0.963 178.029 177.300 -0.389 0.000 1.148 215 P CA 1.153 63.860 63.100 -0.655 0.000 0.822 215 P CB 0.537 32.001 31.700 -0.393 0.000 0.784 216 Q N -0.476 119.165 119.800 -0.264 0.000 2.046 216 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 216 Q C 2.306 178.213 176.000 -0.155 0.000 0.975 216 Q CA 1.416 57.135 55.803 -0.140 0.000 0.836 216 Q CB -1.145 27.557 28.738 -0.060 0.000 0.896 216 Q HN 0.030 nan 8.270 nan 0.000 0.428 217 M N -0.387 119.105 119.600 -0.180 0.000 2.065 217 M HA -0.156 4.324 4.480 -0.001 0.000 0.259 217 M C 1.845 178.041 176.300 -0.174 0.000 1.069 217 M CA 1.625 56.834 55.300 -0.151 0.000 1.110 217 M CB -0.656 31.859 32.600 -0.142 0.000 1.328 217 M HN 0.187 nan 8.290 nan 0.000 0.405 218 V N 1.038 120.791 119.914 -0.269 0.000 2.233 218 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 218 V C 2.520 178.504 176.094 -0.183 0.000 1.050 218 V CA 2.383 64.519 62.300 -0.274 0.000 1.010 218 V CB -0.905 30.591 31.823 -0.545 0.000 0.637 218 V HN 0.512 nan 8.190 nan 0.000 0.444 219 R N -0.175 120.215 120.500 -0.184 0.000 2.073 219 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 219 R C 2.138 178.397 176.300 -0.068 0.000 1.134 219 R CA 1.805 57.854 56.100 -0.085 0.000 0.952 219 R CB -0.514 29.753 30.300 -0.055 0.000 0.850 219 R HN 0.526 nan 8.270 nan 0.000 0.433 220 D N -0.279 120.073 120.400 -0.079 0.000 2.097 220 D HA -0.114 4.526 4.640 -0.001 0.000 0.195 220 D C 1.857 178.117 176.300 -0.068 0.000 0.989 220 D CA 1.597 55.558 54.000 -0.064 0.000 0.827 220 D CB -0.387 40.375 40.800 -0.063 0.000 0.966 220 D HN 0.173 nan 8.370 nan 0.000 0.456 221 T N 1.012 115.517 114.554 -0.081 0.000 2.746 221 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 221 T C 1.973 176.627 174.700 -0.077 0.000 1.039 221 T CA 1.040 63.089 62.100 -0.086 0.000 1.142 221 T CB -0.157 68.656 68.868 -0.092 0.000 0.866 221 T HN 0.255 nan 8.240 nan 0.000 0.444 222 Q N 0.492 120.256 119.800 -0.060 0.000 2.119 222 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 222 Q C 2.498 178.476 176.000 -0.035 0.000 0.972 222 Q CA 1.095 56.875 55.803 -0.038 0.000 0.847 222 Q CB -0.152 28.580 28.738 -0.010 0.000 0.903 222 Q HN 0.565 nan 8.270 nan 0.000 0.433 223 Q N 0.493 120.272 119.800 -0.036 0.000 2.079 223 Q HA -0.176 4.164 4.340 -0.001 0.000 0.200 223 Q C 2.132 178.107 176.000 -0.041 0.000 0.974 223 Q CA 0.902 56.687 55.803 -0.031 0.000 0.840 223 Q CB 0.016 28.738 28.738 -0.028 0.000 0.898 223 Q HN 0.306 nan 8.270 nan 0.000 0.430 224 L N 0.180 121.370 121.223 -0.054 0.000 2.027 224 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 224 L C 1.904 178.728 176.870 -0.076 0.000 1.074 224 L CA 1.398 56.200 54.840 -0.064 0.000 0.745 224 L CB -0.492 41.523 42.059 -0.073 0.000 0.898 224 L HN 0.239 nan 8.230 nan 0.000 0.433 225 L N -0.063 121.108 121.223 -0.087 0.000 2.201 225 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 225 L C 2.522 179.340 176.870 -0.087 0.000 1.105 225 L CA 1.657 56.433 54.840 -0.106 0.000 0.775 225 L CB -1.142 40.843 42.059 -0.123 0.000 0.913 225 L HN 0.438 nan 8.230 nan 0.000 0.440 226 K N -0.259 120.107 120.400 -0.057 0.000 2.007 226 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 226 K C 1.881 178.457 176.600 -0.040 0.000 1.047 226 K CA 1.260 57.525 56.287 -0.037 0.000 0.937 226 K CB 0.082 32.574 32.500 -0.014 0.000 0.718 226 K HN 0.320 nan 8.250 nan 0.000 0.438 227 E N -0.345 119.831 120.200 -0.040 0.000 2.047 227 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 227 E C 1.946 178.519 176.600 -0.044 0.000 0.987 227 E CA 1.886 58.264 56.400 -0.036 0.000 0.799 227 E CB -0.005 29.675 29.700 -0.034 0.000 0.752 227 E HN 0.534 nan 8.360 nan 0.000 0.449 228 T N -1.698 112.822 114.554 -0.057 0.000 3.040 228 T HA 0.109 4.459 4.350 -0.001 0.000 0.252 228 T C 1.614 176.268 174.700 -0.076 0.000 1.064 228 T CA -0.091 61.972 62.100 -0.062 0.000 1.110 228 T CB 0.298 69.127 68.868 -0.066 0.000 0.921 228 T HN -0.070 nan 8.240 nan 0.000 0.480 229 R N 0.423 120.865 120.500 -0.095 0.000 2.437 229 R HA 0.283 4.623 4.340 -0.001 0.000 0.257 229 R C 0.048 176.267 176.300 -0.135 0.000 0.927 229 R CA -0.039 55.989 56.100 -0.120 0.000 1.078 229 R CB -0.018 30.189 30.300 -0.155 0.000 1.161 229 R HN 0.319 nan 8.270 nan 0.000 0.529 230 Q N 0.103 119.842 119.800 -0.102 0.000 2.481 230 Q HA -0.155 4.185 4.340 -0.001 0.000 0.272 230 Q C -0.514 175.398 176.000 -0.147 0.000 1.157 230 Q CA 1.013 56.762 55.803 -0.091 0.000 0.935 230 Q CB -1.899 26.795 28.738 -0.073 0.000 1.338 230 Q HN 0.387 nan 8.270 nan 0.000 0.494 231 M N 0.008 119.508 119.600 -0.167 0.000 2.342 231 M HA 0.464 4.943 4.480 -0.001 0.000 0.332 231 M C 0.550 176.893 176.300 0.073 0.000 1.166 231 M CA 0.100 55.280 55.300 -0.200 0.000 1.086 231 M CB 1.409 33.879 32.600 -0.216 0.000 1.541 231 M HN 0.249 nan 8.290 nan 0.000 0.462 232 T N -1.031 113.749 114.554 0.377 0.000 2.916 232 T HA 0.504 4.853 4.350 -0.001 0.000 0.292 232 T C -0.584 174.226 174.700 0.183 0.000 1.055 232 T CA -1.306 60.933 62.100 0.233 0.000 1.009 232 T CB 1.331 70.325 68.868 0.211 0.000 1.118 232 T HN 0.527 nan 8.240 nan 0.000 0.497 233 K N 1.554 122.026 120.400 0.120 0.000 2.412 233 K HA 0.149 4.468 4.320 -0.001 0.000 0.281 233 K C -0.228 176.459 176.600 0.145 0.000 1.027 233 K CA -0.353 56.007 56.287 0.121 0.000 0.989 233 K CB 0.101 32.652 32.500 0.086 0.000 0.935 233 K HN 0.701 nan 8.250 nan 0.000 0.475 234 H N 3.629 122.753 119.070 0.090 0.000 2.620 234 H HA 0.326 4.882 4.556 -0.001 0.000 0.313 234 H C -0.990 174.385 175.328 0.079 0.000 1.075 234 H CA -0.163 55.942 56.048 0.096 0.000 1.397 234 H CB 0.368 30.267 29.762 0.228 0.000 1.446 234 H HN 0.362 nan 8.280 nan 0.000 0.493 235 L N 5.188 126.112 121.223 -0.499 0.000 2.371 235 L HA 0.437 4.777 4.340 -0.001 0.000 0.262 235 L C 1.490 178.069 176.870 -0.485 0.000 1.006 235 L CA -1.105 53.486 54.840 -0.415 0.000 0.818 235 L CB 2.177 44.133 42.059 -0.172 0.000 1.354 235 L HN 0.652 nan 8.230 nan 0.000 0.415 236 R N 0.720 121.028 120.500 -0.320 0.000 2.105 236 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 236 R C 1.724 177.950 176.300 -0.123 0.000 1.135 236 R CA 1.777 57.761 56.100 -0.193 0.000 0.967 236 R CB -0.080 30.133 30.300 -0.145 0.000 0.861 236 R HN 0.561 nan 8.270 nan 0.000 0.442 237 R N 0.176 120.607 120.500 -0.114 0.000 2.313 237 R HA 0.094 4.434 4.340 -0.001 0.000 0.199 237 R C 0.621 176.888 176.300 -0.055 0.000 0.958 237 R CA 0.324 56.382 56.100 -0.070 0.000 1.047 237 R CB 0.260 30.524 30.300 -0.060 0.000 0.955 237 R HN -0.090 nan 8.270 nan 0.000 0.481 238 R N 1.118 121.574 120.500 -0.074 0.000 3.189 238 R HA 0.229 4.569 4.340 -0.001 0.000 0.222 238 R C -2.964 173.317 176.300 -0.031 0.000 1.735 238 R CA -1.553 54.525 56.100 -0.037 0.000 1.129 238 R CB 1.211 31.494 30.300 -0.028 0.000 1.549 238 R HN 0.012 nan 8.270 nan 0.000 0.525 239 P HA 0.103 nan 4.420 nan 0.000 0.266 239 P C -0.133 177.256 177.300 0.149 0.000 1.193 239 P CA 0.354 63.573 63.100 0.199 0.000 0.770 239 P CB 1.041 32.821 31.700 0.133 0.000 0.836 240 G N 0.789 109.770 108.800 0.301 0.000 2.871 240 G HA2 0.315 4.275 3.960 -0.001 0.000 0.282 240 G HA3 0.315 4.275 3.960 -0.001 0.000 0.282 240 G C -0.644 174.062 174.900 -0.324 0.000 1.212 240 G CA -0.265 44.758 45.100 -0.128 0.000 0.812 240 G HN 0.532 nan 8.290 nan 0.000 0.547 241 H N -1.087 118.045 119.070 0.102 0.000 3.170 241 H HA 0.480 5.036 4.556 -0.001 0.000 0.264 241 H C 0.344 175.331 175.328 -0.568 0.000 1.113 241 H CA 0.000 55.978 56.048 -0.117 0.000 1.194 241 H CB 0.657 30.376 29.762 -0.072 0.000 1.553 241 H HN 0.110 nan 8.280 nan 0.000 0.538 242 M N 0.808 120.314 119.600 -0.157 0.000 2.326 242 M HA 0.431 4.910 4.480 -0.001 0.000 0.306 242 M C -1.022 175.357 176.300 0.132 0.000 1.054 242 M CA -0.361 54.854 55.300 -0.142 0.000 0.922 242 M CB 2.673 35.267 32.600 -0.011 0.000 1.632 242 M HN -0.105 nan 8.290 nan 0.000 0.436 243 T N 2.013 116.700 114.554 0.223 0.000 2.824 243 T HA 0.809 5.159 4.350 -0.001 0.000 0.282 243 T C -0.927 174.048 174.700 0.458 0.000 0.993 243 T CA -0.642 61.702 62.100 0.407 0.000 0.967 243 T CB 1.685 70.841 68.868 0.481 0.000 0.960 243 T HN 0.740 nan 8.240 nan 0.000 0.441 244 A N 2.545 125.629 122.820 0.440 0.000 2.413 244 A HA 0.863 5.182 4.320 -0.001 0.000 0.307 244 A C -0.771 176.947 177.584 0.223 0.000 1.087 244 A CA -0.770 51.479 52.037 0.353 0.000 0.750 244 A CB 1.537 20.685 19.000 0.247 0.000 1.296 244 A HN 0.801 nan 8.150 nan 0.000 0.423 245 E N 1.251 121.393 120.200 -0.096 0.000 2.432 245 E HA 0.265 4.615 4.350 -0.001 0.000 0.272 245 E C -1.275 175.268 176.600 -0.095 0.000 0.937 245 E CA -0.364 55.886 56.400 -0.249 0.000 0.812 245 E CB 0.482 29.638 29.700 -0.907 0.000 1.377 245 E HN 0.890 nan 8.360 nan 0.000 0.399 246 H N 3.161 122.125 119.070 -0.178 0.000 2.652 246 H HA 0.063 4.618 4.556 -0.001 0.000 0.349 246 H C -0.131 175.181 175.328 -0.026 0.000 1.099 246 H CA -0.462 55.470 56.048 -0.194 0.000 1.417 246 H CB 1.054 30.685 29.762 -0.219 0.000 1.457 246 H HN 0.589 nan 8.280 nan 0.000 0.568 247 Y N 1.004 121.187 120.300 -0.195 0.000 2.511 247 Y HA -0.006 4.544 4.550 -0.001 0.000 0.279 247 Y C 0.118 176.154 175.900 0.227 0.000 1.157 247 Y CA -0.503 57.583 58.100 -0.023 0.000 1.300 247 Y CB 0.057 38.590 38.460 0.121 0.000 1.052 247 Y HN 0.684 nan 8.280 nan 0.000 0.529 248 W N 0.000 121.351 121.300 0.086 0.000 2.388 248 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 248 W CA 0.000 57.358 57.345 0.022 0.000 1.226 248 W CB 0.000 29.467 29.460 0.011 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535