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 2ztc_1_C DATA FIRST_RESID -5 DATA SEQUENCE GRGSEFMIAS VRGEVLEVAL DHVVIEAAGV GYRVNATPAT LATLRQGTEA DATA SEQUENCE RLITAMIVRE DSMTLYGFPD GETRDLFLTL LSVSGVGPRL AMAALAVHDA DATA SEQUENCE PALRQVLADG NVAALTRVPG IGKRGAERMV LELRDKVXXX XXXXXXXXXX DATA SEQUENCE HAVRSPVVEA LVGLGFAAKQ AEEATDTVLA ANHDATTSSA LRSALSLLGK 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -5 G C 0.000 174.893 174.900 -0.012 0.000 0.946 -5 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 -4 R N 1.007 121.500 120.500 -0.012 0.000 2.267 -4 R HA 0.726 5.066 4.340 0.000 0.000 0.319 -4 R C 0.672 176.965 176.300 -0.012 0.000 1.067 -4 R CA 0.117 56.209 56.100 -0.014 0.000 0.936 -4 R CB 0.289 30.580 30.300 -0.015 0.000 1.006 -4 R HN 1.045 nan 8.270 nan 0.000 0.452 -3 G N 0.090 108.882 108.800 -0.013 0.000 2.372 -3 G HA2 0.453 4.413 3.960 0.000 0.000 0.286 -3 G HA3 0.453 4.413 3.960 0.000 0.000 0.286 -3 G C 0.855 175.752 174.900 -0.005 0.000 1.153 -3 G CA 0.604 45.699 45.100 -0.008 0.000 0.985 -3 G HN 1.183 nan 8.290 nan 0.000 0.429 -2 S N 0.854 116.556 115.700 0.004 0.000 2.691 -2 S HA 0.609 5.080 4.470 0.000 0.000 0.258 -2 S C 0.983 175.597 174.600 0.023 0.000 1.078 -2 S CA 0.840 59.045 58.200 0.009 0.000 1.000 -2 S CB 0.260 63.463 63.200 0.004 0.000 0.942 -2 S HN 1.012 nan 8.310 nan 0.000 0.521 -1 E N 0.323 120.537 120.200 0.023 0.000 2.134 -1 E HA 0.706 5.056 4.350 0.000 0.000 0.278 -1 E C -0.424 176.198 176.600 0.037 0.000 0.959 -1 E CA -0.661 55.756 56.400 0.028 0.000 0.783 -1 E CB -0.118 29.595 29.700 0.021 0.000 1.095 -1 E HN 1.228 nan 8.360 nan 0.000 0.399 0 F N 0.532 120.510 119.950 0.046 0.000 2.780 0 F HA 0.817 5.344 4.527 0.000 0.000 0.394 0 F C 1.363 177.188 175.800 0.041 0.000 1.244 0 F CA -0.094 57.938 58.000 0.053 0.000 1.133 0 F CB 1.546 40.592 39.000 0.077 0.000 1.528 0 F HN 0.719 nan 8.300 nan 0.000 0.496 1 M N -0.207 119.417 119.600 0.040 0.000 2.724 1 M HA 0.424 4.904 4.480 0.000 0.000 0.231 1 M C -0.407 175.902 176.300 0.014 0.000 1.568 1 M CA 0.724 56.040 55.300 0.027 0.000 1.153 1 M CB 0.730 33.346 32.600 0.027 0.000 1.345 1 M HN 0.449 nan 8.290 nan 0.000 0.555 2 I N 2.142 122.719 120.570 0.012 0.000 2.291 2 I HA 0.219 4.389 4.170 0.000 0.000 0.292 2 I C 0.598 176.712 176.117 -0.004 0.000 1.064 2 I CA -0.297 60.990 61.300 -0.022 0.000 1.269 2 I CB 1.280 39.245 38.000 -0.059 0.000 1.418 2 I HN 0.344 nan 8.210 nan 0.000 0.485 3 A N 4.878 127.694 122.820 -0.007 0.000 2.348 3 A HA 0.343 4.663 4.320 0.000 0.000 0.224 3 A C 0.601 178.191 177.584 0.009 0.000 1.227 3 A CA 0.249 52.297 52.037 0.019 0.000 0.885 3 A CB 0.156 19.169 19.000 0.022 0.000 0.933 3 A HN 0.720 nan 8.150 nan 0.000 0.506 4 S N -1.744 113.937 115.700 -0.032 0.000 2.622 4 S HA 0.515 4.986 4.470 0.000 0.000 0.275 4 S C -1.575 172.963 174.600 -0.104 0.000 1.112 4 S CA -0.379 57.796 58.200 -0.041 0.000 0.837 4 S CB 0.927 64.115 63.200 -0.020 0.000 1.082 4 S HN 0.628 nan 8.310 nan 0.000 0.456 5 V N 1.943 121.795 119.914 -0.103 0.000 2.623 5 V HA 0.697 4.817 4.120 0.000 0.000 0.304 5 V C -0.312 175.737 176.094 -0.076 0.000 1.054 5 V CA -0.614 61.597 62.300 -0.148 0.000 0.882 5 V CB 1.826 33.523 31.823 -0.209 0.000 1.002 5 V HN 0.944 nan 8.190 nan 0.000 0.424 6 R N 2.031 122.494 120.500 -0.061 0.000 2.476 6 R HA 0.775 5.115 4.340 0.000 0.000 0.305 6 R C -0.045 176.252 176.300 -0.004 0.000 0.965 6 R CA -0.009 56.076 56.100 -0.025 0.000 0.867 6 R CB 2.104 32.392 30.300 -0.020 0.000 1.176 6 R HN 1.061 nan 8.270 nan 0.000 0.447 7 G N 1.649 110.453 108.800 0.008 0.000 2.500 7 G HA2 0.032 3.992 3.960 0.000 0.000 0.299 7 G HA3 0.032 3.992 3.960 0.000 0.000 0.299 7 G C -1.646 173.265 174.900 0.019 0.000 1.242 7 G CA -0.612 44.502 45.100 0.023 0.000 0.859 7 G HN 0.458 nan 8.290 nan 0.000 0.481 8 E N 0.083 120.297 120.200 0.023 0.000 2.227 8 E HA 0.470 4.820 4.350 0.000 0.000 0.282 8 E C -0.324 176.286 176.600 0.017 0.000 1.015 8 E CA -0.518 55.892 56.400 0.016 0.000 0.823 8 E CB 1.493 31.201 29.700 0.014 0.000 1.081 8 E HN 0.227 nan 8.360 nan 0.000 0.396 9 V N 7.059 126.979 119.914 0.011 0.000 2.446 9 V HA -0.026 4.094 4.120 0.000 0.000 0.276 9 V C 1.252 177.351 176.094 0.008 0.000 1.030 9 V CA 0.351 62.656 62.300 0.009 0.000 1.033 9 V CB 0.433 32.257 31.823 0.001 0.000 0.993 9 V HN 0.795 nan 8.190 nan 0.000 0.477 10 L N 3.016 124.247 121.223 0.013 0.000 2.408 10 L HA 0.382 4.722 4.340 0.000 0.000 0.215 10 L C 0.934 177.809 176.870 0.008 0.000 1.081 10 L CA 0.628 55.474 54.840 0.010 0.000 0.840 10 L CB 0.305 42.371 42.059 0.011 0.000 1.002 10 L HN 0.741 nan 8.230 nan 0.000 0.468 11 E N 0.220 120.427 120.200 0.012 0.000 2.388 11 E HA 0.321 4.671 4.350 0.000 0.000 0.289 11 E C -1.772 174.820 176.600 -0.012 0.000 0.944 11 E CA -0.332 56.072 56.400 0.006 0.000 0.792 11 E CB 2.592 32.313 29.700 0.035 0.000 1.239 11 E HN -0.231 nan 8.360 nan 0.000 0.412 12 V N 3.130 123.017 119.914 -0.045 0.000 2.350 12 V HA 0.702 4.822 4.120 0.000 0.000 0.285 12 V C 0.391 176.398 176.094 -0.144 0.000 1.014 12 V CA -0.215 62.036 62.300 -0.083 0.000 0.831 12 V CB 0.588 32.375 31.823 -0.060 0.000 1.000 12 V HN 0.781 nan 8.190 nan 0.000 0.433 13 A N 4.705 127.356 122.820 -0.281 0.000 2.806 13 A HA 0.769 5.089 4.320 0.000 0.000 0.254 13 A C 0.725 178.155 177.584 -0.257 0.000 1.437 13 A CA -0.502 51.324 52.037 -0.351 0.000 0.903 13 A CB 0.640 19.193 19.000 -0.744 0.000 1.609 13 A HN 0.604 nan 8.150 nan 0.000 0.505 14 L N 0.116 121.204 121.223 -0.224 0.000 2.477 14 L HA 0.103 4.444 4.340 0.000 0.000 0.220 14 L C 0.602 177.406 176.870 -0.109 0.000 1.106 14 L CA 1.480 56.243 54.840 -0.127 0.000 0.851 14 L CB -0.754 41.258 42.059 -0.078 0.000 0.994 14 L HN 0.920 nan 8.230 nan 0.000 0.462 15 D N -1.901 118.408 120.400 -0.151 0.000 2.525 15 D HA 0.062 4.702 4.640 0.000 0.000 0.231 15 D C 0.484 176.795 176.300 0.018 0.000 1.216 15 D CA -0.069 53.910 54.000 -0.034 0.000 0.813 15 D CB 0.392 41.221 40.800 0.049 0.000 1.108 15 D HN 0.446 nan 8.370 nan 0.000 0.524 16 H N -2.624 116.409 119.070 -0.062 0.000 2.904 16 H HA 0.599 5.155 4.556 0.000 0.000 0.290 16 H C -2.046 173.239 175.328 -0.072 0.000 1.437 16 H CA -0.913 55.083 56.048 -0.086 0.000 1.147 16 H CB 1.297 31.003 29.762 -0.092 0.000 1.824 16 H HN -0.067 nan 8.280 nan 0.000 0.505 17 V N 0.537 120.538 119.914 0.145 0.000 3.159 17 V HA 0.539 4.659 4.120 0.000 0.000 0.308 17 V C -1.317 174.857 176.094 0.133 0.000 1.190 17 V CA -0.654 61.696 62.300 0.083 0.000 1.037 17 V CB 2.233 34.054 31.823 -0.002 0.000 1.060 17 V HN 0.635 nan 8.190 nan 0.000 0.437 18 V N 6.304 126.271 119.914 0.089 0.000 2.305 18 V HA 0.470 4.591 4.120 0.000 0.000 0.275 18 V C -0.370 175.753 176.094 0.049 0.000 1.020 18 V CA -0.524 61.815 62.300 0.064 0.000 0.811 18 V CB 1.099 32.955 31.823 0.054 0.000 1.031 18 V HN 0.594 nan 8.190 nan 0.000 0.439 19 I N 3.654 124.261 120.570 0.063 0.000 2.371 19 I HA 0.320 4.490 4.170 0.000 0.000 0.290 19 I C 0.597 176.782 176.117 0.113 0.000 1.028 19 I CA -0.037 61.303 61.300 0.066 0.000 1.345 19 I CB 1.389 39.418 38.000 0.048 0.000 1.407 19 I HN 0.719 nan 8.210 nan 0.000 0.501 20 E N 5.710 125.959 120.200 0.082 0.000 2.014 20 E HA 0.532 4.882 4.350 0.000 0.000 0.275 20 E C -0.864 175.802 176.600 0.111 0.000 0.997 20 E CA -0.589 55.865 56.400 0.090 0.000 0.804 20 E CB 0.839 30.562 29.700 0.040 0.000 1.090 20 E HN 0.717 nan 8.360 nan 0.000 0.401 21 A N 4.081 127.024 122.820 0.206 0.000 2.276 21 A HA 0.712 5.032 4.320 0.000 0.000 0.316 21 A C 0.735 178.417 177.584 0.162 0.000 1.229 21 A CA 0.255 52.391 52.037 0.166 0.000 0.851 21 A CB 0.661 19.743 19.000 0.136 0.000 1.165 21 A HN 1.192 nan 8.150 nan 0.000 0.513 22 A N 2.401 125.274 122.820 0.088 0.000 5.277 22 A HA -0.110 4.210 4.320 0.000 0.000 0.304 22 A C 1.762 179.374 177.584 0.047 0.000 1.976 22 A CA 1.762 53.837 52.037 0.064 0.000 0.715 22 A CB -1.567 17.479 19.000 0.077 0.000 1.275 22 A HN 2.313 nan 8.150 nan 0.000 0.367 23 G N -1.529 107.290 108.800 0.032 0.000 2.939 23 G HA2 0.469 4.429 3.960 0.000 0.000 0.216 23 G HA3 0.469 4.429 3.960 0.000 0.000 0.216 23 G C 0.345 175.229 174.900 -0.026 0.000 1.125 23 G CA 1.088 46.190 45.100 0.003 0.000 0.766 23 G HN 1.320 nan 8.290 nan 0.000 0.541 24 V N 1.315 121.206 119.914 -0.039 0.000 2.530 24 V HA 0.573 4.693 4.120 0.000 0.000 0.282 24 V C 0.832 176.818 176.094 -0.180 0.000 1.048 24 V CA -0.325 61.858 62.300 -0.196 0.000 0.997 24 V CB 1.344 32.906 31.823 -0.435 0.000 0.987 24 V HN 0.144 nan 8.190 nan 0.000 0.477 25 G N 3.885 112.557 108.800 -0.214 0.000 2.475 25 G HA2 0.473 4.434 3.960 0.000 0.000 0.322 25 G HA3 0.473 4.434 3.960 0.000 0.000 0.322 25 G C -0.851 173.939 174.900 -0.184 0.000 1.044 25 G CA -0.245 44.789 45.100 -0.110 0.000 1.047 25 G HN 0.559 nan 8.290 nan 0.000 0.436 26 Y N 1.253 121.530 120.300 -0.038 0.000 2.335 26 Y HA 0.281 4.831 4.550 0.000 0.000 0.331 26 Y C 1.135 176.994 175.900 -0.068 0.000 1.094 26 Y CA -0.500 57.568 58.100 -0.053 0.000 1.253 26 Y CB 1.134 39.566 38.460 -0.047 0.000 1.203 26 Y HN 0.459 nan 8.280 nan 0.000 0.508 27 R N 4.018 124.527 120.500 0.015 0.000 2.196 27 R HA 0.491 4.831 4.340 0.000 0.000 0.340 27 R C -1.478 174.768 176.300 -0.091 0.000 1.043 27 R CA -0.547 55.514 56.100 -0.065 0.000 0.883 27 R CB 0.179 30.367 30.300 -0.186 0.000 1.078 27 R HN 0.606 nan 8.270 nan 0.000 0.462 28 V N 2.426 122.294 119.914 -0.077 0.000 2.417 28 V HA 0.464 4.584 4.120 0.000 0.000 0.291 28 V C -0.427 175.571 176.094 -0.160 0.000 1.024 28 V CA -1.285 60.921 62.300 -0.157 0.000 0.861 28 V CB 1.495 33.236 31.823 -0.136 0.000 0.985 28 V HN 0.664 nan 8.190 nan 0.000 0.436 29 N N 2.829 121.361 118.700 -0.280 0.000 2.467 29 N HA 0.803 5.543 4.740 0.000 0.000 0.262 29 N C -0.071 175.314 175.510 -0.209 0.000 1.234 29 N CA 0.307 53.250 53.050 -0.178 0.000 0.952 29 N CB 1.771 40.126 38.487 -0.220 0.000 1.158 29 N HN 1.285 nan 8.380 nan 0.000 0.463 30 A N -0.445 122.297 122.820 -0.130 0.000 2.597 30 A HA 0.495 4.815 4.320 0.000 0.000 0.292 30 A C -0.369 177.164 177.584 -0.085 0.000 1.057 30 A CA -0.883 51.039 52.037 -0.192 0.000 0.674 30 A CB 0.375 19.262 19.000 -0.189 0.000 1.278 30 A HN 0.611 nan 8.150 nan 0.000 0.416 31 T N -0.084 114.433 114.554 -0.062 0.000 2.913 31 T HA 0.482 4.832 4.350 0.000 0.000 0.297 31 T C -1.756 172.933 174.700 -0.018 0.000 1.029 31 T CA -1.132 60.967 62.100 -0.002 0.000 1.104 31 T CB 0.820 69.715 68.868 0.046 0.000 0.964 31 T HN 0.247 nan 8.240 nan 0.000 0.532 32 P HA -0.187 nan 4.420 nan 0.000 0.216 32 P C 1.758 179.050 177.300 -0.013 0.000 1.154 32 P CA 1.870 64.957 63.100 -0.022 0.000 0.865 32 P CB -0.415 31.275 31.700 -0.018 0.000 0.789 33 A N -0.713 122.109 122.820 0.003 0.000 1.884 33 A HA -0.261 4.059 4.320 0.000 0.000 0.219 33 A C 2.313 179.904 177.584 0.012 0.000 1.197 33 A CA 2.979 55.024 52.037 0.014 0.000 0.637 33 A CB -1.905 17.115 19.000 0.033 0.000 0.827 33 A HN 0.209 nan 8.150 nan 0.000 0.450 34 T N 0.471 115.031 114.554 0.010 0.000 2.674 34 T HA -0.091 4.259 4.350 0.000 0.000 0.265 34 T C 1.826 176.513 174.700 -0.021 0.000 1.039 34 T CA 1.509 63.608 62.100 -0.001 0.000 1.150 34 T CB -0.492 68.360 68.868 -0.026 0.000 0.864 34 T HN 0.361 nan 8.240 nan 0.000 0.427 35 L N 1.018 122.219 121.223 -0.037 0.000 2.189 35 L HA -0.161 4.179 4.340 0.000 0.000 0.214 35 L C 3.010 179.860 176.870 -0.033 0.000 1.097 35 L CA 1.005 55.817 54.840 -0.046 0.000 0.764 35 L CB -0.786 41.234 42.059 -0.064 0.000 0.900 35 L HN 0.259 nan 8.230 nan 0.000 0.436 36 A N 0.447 123.254 122.820 -0.022 0.000 1.917 36 A HA -0.276 4.044 4.320 0.000 0.000 0.219 36 A C 2.434 180.010 177.584 -0.012 0.000 1.182 36 A CA 2.567 54.594 52.037 -0.016 0.000 0.633 36 A CB -1.078 17.918 19.000 -0.008 0.000 0.819 36 A HN 0.540 nan 8.150 nan 0.000 0.448 37 T N -2.205 112.345 114.554 -0.008 0.000 3.035 37 T HA 0.247 4.597 4.350 0.000 0.000 0.268 37 T C 0.673 175.369 174.700 -0.008 0.000 1.109 37 T CA 0.234 62.332 62.100 -0.004 0.000 1.119 37 T CB -0.553 68.317 68.868 0.002 0.000 0.900 37 T HN 0.247 nan 8.240 nan 0.000 0.503 38 L N 1.274 122.488 121.223 -0.014 0.000 2.395 38 L HA 0.639 4.979 4.340 0.000 0.000 0.269 38 L C 0.328 177.189 176.870 -0.016 0.000 1.133 38 L CA -0.941 53.889 54.840 -0.016 0.000 0.812 38 L CB 0.800 42.846 42.059 -0.023 0.000 1.125 38 L HN 0.054 nan 8.230 nan 0.000 0.452 39 R N 2.185 122.677 120.500 -0.012 0.000 2.518 39 R HA 0.177 4.518 4.340 0.000 0.000 0.296 39 R C -0.818 175.477 176.300 -0.009 0.000 1.080 39 R CA -0.571 55.523 56.100 -0.011 0.000 0.922 39 R CB 1.174 31.470 30.300 -0.007 0.000 1.184 39 R HN 0.598 nan 8.270 nan 0.000 0.445 40 Q N 2.698 122.491 119.800 -0.011 0.000 2.286 40 Q HA 0.289 4.629 4.340 0.000 0.000 0.290 40 Q C 0.502 176.499 176.000 -0.005 0.000 1.049 40 Q CA 1.835 57.633 55.803 -0.008 0.000 0.923 40 Q CB 0.383 29.115 28.738 -0.010 0.000 1.183 40 Q HN 0.920 nan 8.270 nan 0.000 0.383 41 G N 2.664 111.463 108.800 -0.002 0.000 2.213 41 G HA2 -0.215 3.746 3.960 0.000 0.000 0.236 41 G HA3 -0.215 3.746 3.960 0.000 0.000 0.236 41 G C 0.083 174.983 174.900 0.001 0.000 0.991 41 G CA 0.109 45.209 45.100 -0.000 0.000 0.629 41 G HN 0.681 nan 8.290 nan 0.000 0.517 42 T N 1.186 115.740 114.554 0.000 0.000 2.907 42 T HA 0.537 4.888 4.350 0.000 0.000 0.284 42 T C 0.231 174.932 174.700 0.002 0.000 1.004 42 T CA 0.207 62.307 62.100 0.001 0.000 1.063 42 T CB 1.689 70.557 68.868 -0.001 0.000 0.992 42 T HN 0.673 nan 8.240 nan 0.000 0.483 43 E N 1.391 121.593 120.200 0.003 0.000 2.338 43 E HA 0.573 4.923 4.350 0.000 0.000 0.272 43 E C -0.684 175.917 176.600 0.002 0.000 1.029 43 E CA -0.760 55.642 56.400 0.004 0.000 0.872 43 E CB 0.723 30.426 29.700 0.005 0.000 1.015 43 E HN 0.670 nan 8.360 nan 0.000 0.417 44 A N 3.221 126.043 122.820 0.002 0.000 2.606 44 A HA 0.719 5.039 4.320 0.000 0.000 0.293 44 A C -1.223 176.359 177.584 -0.004 0.000 1.082 44 A CA -0.953 51.083 52.037 -0.001 0.000 0.685 44 A CB 1.729 20.727 19.000 -0.003 0.000 1.284 44 A HN 0.717 nan 8.150 nan 0.000 0.408 45 R N 0.589 121.087 120.500 -0.004 0.000 2.628 45 R HA 0.730 5.070 4.340 0.000 0.000 0.288 45 R C -2.240 174.056 176.300 -0.005 0.000 0.980 45 R CA -0.569 55.526 56.100 -0.008 0.000 0.891 45 R CB 1.271 31.568 30.300 -0.005 0.000 1.188 45 R HN 0.555 nan 8.270 nan 0.000 0.450 46 L N 5.011 126.225 121.223 -0.014 0.000 2.381 46 L HA 0.455 4.795 4.340 0.000 0.000 0.274 46 L C -0.944 175.933 176.870 0.011 0.000 0.988 46 L CA -0.738 54.097 54.840 -0.008 0.000 0.824 46 L CB 1.824 43.855 42.059 -0.046 0.000 1.263 46 L HN 0.623 nan 8.230 nan 0.000 0.410 47 I N 2.899 123.507 120.570 0.063 0.000 2.452 47 I HA 0.311 4.481 4.170 0.000 0.000 0.287 47 I C 0.751 176.968 176.117 0.166 0.000 1.079 47 I CA 0.243 61.601 61.300 0.097 0.000 1.387 47 I CB 0.890 38.957 38.000 0.112 0.000 1.404 47 I HN 0.699 nan 8.210 nan 0.000 0.522 48 T N 3.384 118.009 114.554 0.117 0.000 2.932 48 T HA 0.935 5.286 4.350 0.000 0.000 0.289 48 T C -0.509 174.304 174.700 0.188 0.000 1.039 48 T CA -0.906 61.268 62.100 0.123 0.000 1.024 48 T CB 1.877 70.752 68.868 0.012 0.000 1.090 48 T HN 0.657 nan 8.240 nan 0.000 0.496 49 A N 2.744 125.717 122.820 0.255 0.000 2.355 49 A HA 0.755 5.075 4.320 0.000 0.000 0.317 49 A C -0.443 177.303 177.584 0.270 0.000 1.094 49 A CA -1.038 51.168 52.037 0.282 0.000 0.764 49 A CB 1.355 20.612 19.000 0.429 0.000 1.230 49 A HN 1.080 nan 8.150 nan 0.000 0.448 50 M N 3.168 122.894 119.600 0.211 0.000 2.294 50 M HA 0.701 5.181 4.480 0.000 0.000 0.335 50 M C -1.833 174.591 176.300 0.207 0.000 1.079 50 M CA -0.426 54.980 55.300 0.176 0.000 0.982 50 M CB 0.759 33.420 32.600 0.102 0.000 1.651 50 M HN 0.585 nan 8.290 nan 0.000 0.437 51 I N 6.237 126.946 120.570 0.232 0.000 2.410 51 I HA 0.412 4.582 4.170 0.000 0.000 0.286 51 I C -0.804 175.399 176.117 0.144 0.000 1.009 51 I CA -1.032 60.393 61.300 0.209 0.000 1.111 51 I CB 1.891 40.070 38.000 0.298 0.000 1.262 51 I HN 0.554 nan 8.210 nan 0.000 0.443 52 V N 4.227 124.202 119.914 0.102 0.000 2.459 52 V HA 0.742 4.863 4.120 0.000 0.000 0.295 52 V C -0.358 175.774 176.094 0.063 0.000 1.029 52 V CA -0.512 61.832 62.300 0.074 0.000 0.874 52 V CB 1.770 33.628 31.823 0.058 0.000 0.985 52 V HN 0.671 nan 8.190 nan 0.000 0.438 53 R N 2.112 122.645 120.500 0.054 0.000 2.869 53 R HA 0.454 4.794 4.340 0.000 0.000 0.263 53 R C 0.942 177.262 176.300 0.034 0.000 1.066 53 R CA -0.452 55.674 56.100 0.044 0.000 0.960 53 R CB 1.459 31.790 30.300 0.050 0.000 1.221 53 R HN 0.965 nan 8.270 nan 0.000 0.474 54 E N 0.455 120.671 120.200 0.027 0.000 2.097 54 E HA -0.212 4.138 4.350 0.000 0.000 0.196 54 E C -0.256 176.355 176.600 0.019 0.000 1.000 54 E CA 1.774 58.187 56.400 0.021 0.000 0.804 54 E CB 0.200 29.910 29.700 0.017 0.000 0.740 54 E HN 0.348 nan 8.360 nan 0.000 0.454 55 D N -0.268 120.145 120.400 0.021 0.000 2.501 55 D HA 0.166 4.806 4.640 0.000 0.000 0.224 55 D C -0.771 175.540 176.300 0.020 0.000 1.202 55 D CA 0.096 54.106 54.000 0.017 0.000 0.829 55 D CB 1.103 41.912 40.800 0.015 0.000 1.023 55 D HN -0.079 nan 8.370 nan 0.000 0.499 56 S N 0.259 115.975 115.700 0.027 0.000 2.564 56 S HA 0.697 5.167 4.470 0.000 0.000 0.274 56 S C -1.423 173.199 174.600 0.037 0.000 1.124 56 S CA -0.667 57.551 58.200 0.031 0.000 0.869 56 S CB 1.501 64.729 63.200 0.047 0.000 1.105 56 S HN 0.044 nan 8.310 nan 0.000 0.472 57 M N 3.792 123.409 119.600 0.029 0.000 2.106 57 M HA 0.352 4.832 4.480 0.000 0.000 0.241 57 M C -1.574 174.737 176.300 0.018 0.000 0.946 57 M CA 0.024 55.345 55.300 0.035 0.000 1.024 57 M CB 1.265 33.883 32.600 0.029 0.000 2.191 57 M HN 0.691 nan 8.290 nan 0.000 0.429 58 T N 3.811 118.384 114.554 0.031 0.000 2.912 58 T HA 0.669 5.019 4.350 0.000 0.000 0.288 58 T C -0.687 173.959 174.700 -0.091 0.000 1.030 58 T CA -0.708 61.354 62.100 -0.064 0.000 1.020 58 T CB 1.925 70.735 68.868 -0.096 0.000 1.056 58 T HN 0.496 nan 8.240 nan 0.000 0.480 59 L N 2.384 123.450 121.223 -0.261 0.000 2.329 59 L HA 0.549 4.889 4.340 0.000 0.000 0.279 59 L C -1.325 175.213 176.870 -0.554 0.000 1.014 59 L CA -1.014 53.690 54.840 -0.227 0.000 0.814 59 L CB 1.250 43.236 42.059 -0.122 0.000 1.257 59 L HN 0.682 nan 8.230 nan 0.000 0.424 60 Y N 0.813 121.019 120.300 -0.156 0.000 2.341 60 Y HA 0.632 5.182 4.550 0.000 0.000 0.338 60 Y C 0.666 176.221 175.900 -0.575 0.000 0.965 60 Y CA -0.654 57.193 58.100 -0.422 0.000 1.108 60 Y CB 2.174 40.273 38.460 -0.602 0.000 1.180 60 Y HN 0.557 nan 8.280 nan 0.000 0.458 61 G N 2.155 110.533 108.800 -0.704 0.000 2.454 61 G HA2 0.781 4.741 3.960 0.000 0.000 0.329 61 G HA3 0.781 4.741 3.960 0.000 0.000 0.329 61 G C -1.721 172.534 174.900 -1.075 0.000 1.177 61 G CA -0.620 44.112 45.100 -0.613 0.000 0.951 61 G HN 0.403 nan 8.290 nan 0.000 0.485 62 F N -0.615 119.310 119.950 -0.042 0.000 2.693 62 F HA 0.427 4.954 4.527 0.000 0.000 0.309 62 F C -1.708 174.085 175.800 -0.011 0.000 1.129 62 F CA -1.570 56.415 58.000 -0.026 0.000 0.948 62 F CB 2.338 41.325 39.000 -0.021 0.000 1.315 62 F HN 0.298 nan 8.300 nan 0.000 0.447 63 P HA -0.047 nan 4.420 nan 0.000 0.217 63 P C -0.522 176.833 177.300 0.092 0.000 1.151 63 P CA 1.636 64.797 63.100 0.101 0.000 0.828 63 P CB 0.214 31.965 31.700 0.085 0.000 0.788 64 D N -3.528 116.938 120.400 0.110 0.000 2.664 64 D HA 0.346 4.987 4.640 0.000 0.000 0.292 64 D C 1.291 177.625 176.300 0.057 0.000 1.214 64 D CA -0.720 53.322 54.000 0.069 0.000 0.932 64 D CB -0.243 40.584 40.800 0.044 0.000 1.420 64 D HN -0.141 nan 8.370 nan 0.000 0.471 65 G N -0.650 108.169 108.800 0.032 0.000 2.408 65 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 65 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 65 G C 0.995 175.884 174.900 -0.020 0.000 1.150 65 G CA 0.740 45.848 45.100 0.013 0.000 0.776 65 G HN 0.513 nan 8.290 nan 0.000 0.542 66 E N 0.300 120.491 120.200 -0.016 0.000 2.077 66 E HA -0.043 4.308 4.350 0.000 0.000 0.193 66 E C 2.779 179.338 176.600 -0.067 0.000 0.989 66 E CA 1.587 57.969 56.400 -0.030 0.000 0.800 66 E CB -0.436 29.257 29.700 -0.013 0.000 0.746 66 E HN 0.347 nan 8.360 nan 0.000 0.452 67 T N 0.692 115.202 114.554 -0.075 0.000 2.668 67 T HA -0.137 4.213 4.350 0.000 0.000 0.262 67 T C 1.816 176.244 174.700 -0.454 0.000 1.045 67 T CA 1.035 63.042 62.100 -0.155 0.000 1.152 67 T CB -0.178 68.672 68.868 -0.030 0.000 0.864 67 T HN 0.032 nan 8.240 nan 0.000 0.419 68 R N 1.348 121.533 120.500 -0.526 0.000 2.112 68 R HA -0.193 4.147 4.340 0.000 0.000 0.242 68 R C 1.789 177.897 176.300 -0.320 0.000 1.137 68 R CA 2.154 57.831 56.100 -0.704 0.000 0.944 68 R CB -0.883 29.352 30.300 -0.107 0.000 0.857 68 R HN 0.362 nan 8.270 nan 0.000 0.435 69 D N 0.688 120.994 120.400 -0.157 0.000 2.123 69 D HA -0.185 4.455 4.640 0.000 0.000 0.196 69 D C 1.863 178.105 176.300 -0.096 0.000 0.992 69 D CA 0.934 54.885 54.000 -0.082 0.000 0.833 69 D CB -0.378 40.391 40.800 -0.051 0.000 0.954 69 D HN 0.188 nan 8.370 nan 0.000 0.455 70 L N 0.104 121.252 121.223 -0.125 0.000 2.046 70 L HA -0.113 4.227 4.340 0.000 0.000 0.208 70 L C 2.043 178.853 176.870 -0.100 0.000 1.077 70 L CA 1.404 56.185 54.840 -0.099 0.000 0.747 70 L CB -0.988 41.021 42.059 -0.083 0.000 0.896 70 L HN -0.040 nan 8.230 nan 0.000 0.432 71 F N -0.299 119.452 119.950 -0.332 0.000 2.043 71 F HA -0.305 4.222 4.527 0.000 0.000 0.297 71 F C 2.172 177.880 175.800 -0.154 0.000 1.118 71 F CA 1.957 59.794 58.000 -0.272 0.000 1.202 71 F CB -0.532 38.182 39.000 -0.476 0.000 0.965 71 F HN 0.063 nan 8.300 nan 0.000 0.482 72 L N 0.372 121.521 121.223 -0.123 0.000 1.990 72 L HA -0.280 4.060 4.340 0.000 0.000 0.213 72 L C 2.478 179.225 176.870 -0.204 0.000 1.072 72 L CA 2.495 57.234 54.840 -0.168 0.000 0.755 72 L CB -2.171 39.869 42.059 -0.031 0.000 0.889 72 L HN 0.259 nan 8.230 nan 0.000 0.432 73 T N 0.488 114.956 114.554 -0.143 0.000 2.597 73 T HA -0.257 4.094 4.350 0.000 0.000 0.267 73 T C 2.131 176.740 174.700 -0.152 0.000 1.053 73 T CA 1.677 63.705 62.100 -0.120 0.000 1.165 73 T CB -0.504 68.312 68.868 -0.087 0.000 0.863 73 T HN 0.214 nan 8.240 nan 0.000 0.427 74 L N 0.446 121.554 121.223 -0.191 0.000 2.043 74 L HA -0.126 4.214 4.340 0.000 0.000 0.212 74 L C 2.501 179.234 176.870 -0.228 0.000 1.075 74 L CA 1.243 55.968 54.840 -0.192 0.000 0.752 74 L CB -0.733 41.201 42.059 -0.209 0.000 0.891 74 L HN 0.268 nan 8.230 nan 0.000 0.432 75 L N -0.454 120.567 121.223 -0.336 0.000 2.265 75 L HA -0.182 4.158 4.340 0.000 0.000 0.215 75 L C 2.819 179.587 176.870 -0.170 0.000 1.117 75 L CA 1.222 55.884 54.840 -0.296 0.000 0.782 75 L CB -0.651 41.186 42.059 -0.370 0.000 0.914 75 L HN 0.464 nan 8.230 nan 0.000 0.441 76 S N -0.543 115.073 115.700 -0.139 0.000 2.383 76 S HA -0.077 4.394 4.470 0.000 0.000 0.227 76 S C 1.031 175.587 174.600 -0.073 0.000 1.026 76 S CA 0.033 58.178 58.200 -0.091 0.000 0.981 76 S CB -0.850 62.305 63.200 -0.076 0.000 0.818 76 S HN 0.103 nan 8.310 nan 0.000 0.472 77 V N 3.116 122.984 119.914 -0.077 0.000 2.475 77 V HA 0.136 4.257 4.120 0.000 0.000 0.292 77 V C 0.839 176.901 176.094 -0.055 0.000 1.003 77 V CA -0.031 62.234 62.300 -0.059 0.000 1.120 77 V CB -0.108 31.681 31.823 -0.057 0.000 0.937 77 V HN 0.510 nan 8.190 nan 0.000 0.476 78 S N 3.937 119.613 115.700 -0.041 0.000 2.560 78 S HA 0.447 4.917 4.470 0.000 0.000 0.284 78 S C 1.350 175.932 174.600 -0.030 0.000 1.327 78 S CA 0.654 58.833 58.200 -0.034 0.000 1.055 78 S CB 0.525 63.710 63.200 -0.025 0.000 0.868 78 S HN 1.710 nan 8.310 nan 0.000 0.506 79 G N 2.417 111.201 108.800 -0.028 0.000 2.234 79 G HA2 -0.219 3.742 3.960 0.000 0.000 0.235 79 G HA3 -0.219 3.742 3.960 0.000 0.000 0.235 79 G C 0.017 174.901 174.900 -0.026 0.000 0.997 79 G CA 0.075 45.162 45.100 -0.021 0.000 0.623 79 G HN 0.944 nan 8.290 nan 0.000 0.514 80 V N 2.227 122.115 119.914 -0.043 0.000 2.334 80 V HA 0.668 4.789 4.120 0.000 0.000 0.267 80 V C 1.051 177.098 176.094 -0.079 0.000 1.040 80 V CA 0.160 62.426 62.300 -0.057 0.000 0.866 80 V CB 0.877 32.654 31.823 -0.075 0.000 1.019 80 V HN 0.733 nan 8.190 nan 0.000 0.468 81 G N 5.382 114.148 108.800 -0.057 0.000 2.462 81 G HA2 0.514 4.475 3.960 0.000 0.000 0.319 81 G HA3 0.514 4.475 3.960 0.000 0.000 0.319 81 G C -1.796 173.056 174.900 -0.080 0.000 1.171 81 G CA -1.338 43.727 45.100 -0.059 0.000 0.920 81 G HN 0.502 nan 8.290 nan 0.000 0.499 82 P HA -0.207 nan 4.420 nan 0.000 0.216 82 P C 2.023 179.343 177.300 0.034 0.000 1.167 82 P CA 1.299 64.335 63.100 -0.107 0.000 0.914 82 P CB 0.113 31.761 31.700 -0.087 0.000 0.793 83 R N -1.236 119.320 120.500 0.093 0.000 2.094 83 R HA -0.164 4.176 4.340 0.000 0.000 0.239 83 R C 2.245 178.607 176.300 0.104 0.000 1.137 83 R CA 1.266 57.448 56.100 0.136 0.000 0.943 83 R CB -1.372 28.997 30.300 0.116 0.000 0.850 83 R HN 0.136 nan 8.270 nan 0.000 0.433 84 L N 0.811 122.069 121.223 0.058 0.000 1.997 84 L HA -0.220 4.120 4.340 0.000 0.000 0.216 84 L C 2.352 179.258 176.870 0.060 0.000 1.074 84 L CA 2.275 57.141 54.840 0.043 0.000 0.763 84 L CB -1.403 40.662 42.059 0.010 0.000 0.890 84 L HN 0.229 nan 8.230 nan 0.000 0.434 85 A N -1.168 121.674 122.820 0.037 0.000 1.908 85 A HA -0.245 4.075 4.320 0.000 0.000 0.218 85 A C 2.189 179.915 177.584 0.238 0.000 1.181 85 A CA 2.064 54.134 52.037 0.056 0.000 0.627 85 A CB -0.417 18.475 19.000 -0.181 0.000 0.818 85 A HN 0.464 nan 8.150 nan 0.000 0.445 86 M N -0.510 119.277 119.600 0.311 0.000 2.117 86 M HA -0.123 4.357 4.480 0.000 0.000 0.262 86 M C 2.548 178.953 176.300 0.176 0.000 1.065 86 M CA 1.542 57.014 55.300 0.286 0.000 1.114 86 M CB -1.525 31.228 32.600 0.256 0.000 1.361 86 M HN 0.502 nan 8.290 nan 0.000 0.408 87 A N 0.501 123.399 122.820 0.130 0.000 1.865 87 A HA -0.096 4.224 4.320 0.000 0.000 0.217 87 A C 2.461 180.089 177.584 0.075 0.000 1.191 87 A CA 2.526 54.613 52.037 0.083 0.000 0.623 87 A CB -1.096 17.942 19.000 0.064 0.000 0.826 87 A HN 0.483 nan 8.150 nan 0.000 0.444 88 A N -0.769 122.109 122.820 0.095 0.000 1.892 88 A HA -0.094 4.226 4.320 0.000 0.000 0.218 88 A C 2.025 179.687 177.584 0.131 0.000 1.188 88 A CA 1.903 54.009 52.037 0.114 0.000 0.631 88 A CB -0.634 18.437 19.000 0.119 0.000 0.822 88 A HN 0.435 nan 8.150 nan 0.000 0.447 89 L N -0.648 120.670 121.223 0.158 0.000 2.275 89 L HA -0.032 4.308 4.340 0.000 0.000 0.215 89 L C 2.863 179.804 176.870 0.119 0.000 1.119 89 L CA 1.476 56.419 54.840 0.171 0.000 0.790 89 L CB -0.636 41.572 42.059 0.249 0.000 0.919 89 L HN 0.398 nan 8.230 nan 0.000 0.443 90 A N -1.089 121.783 122.820 0.086 0.000 1.929 90 A HA -0.086 4.235 4.320 0.000 0.000 0.216 90 A C 2.297 179.873 177.584 -0.015 0.000 1.176 90 A CA 1.677 53.740 52.037 0.042 0.000 0.628 90 A CB -0.608 18.414 19.000 0.037 0.000 0.816 90 A HN 0.189 nan 8.150 nan 0.000 0.444 91 V N -0.223 119.648 119.914 -0.071 0.000 2.346 91 V HA -0.019 4.102 4.120 0.000 0.000 0.244 91 V C 0.629 176.514 176.094 -0.349 0.000 1.037 91 V CA 0.960 63.111 62.300 -0.247 0.000 1.029 91 V CB -0.665 30.926 31.823 -0.387 0.000 0.663 91 V HN 0.590 nan 8.190 nan 0.000 0.454 92 H N 0.802 119.898 119.070 0.044 0.000 2.708 92 H HA 0.391 4.947 4.556 0.000 0.000 0.320 92 H C -0.845 174.512 175.328 0.048 0.000 0.991 92 H CA -1.360 54.711 56.048 0.039 0.000 1.243 92 H CB 0.809 30.590 29.762 0.032 0.000 1.446 92 H HN 0.308 nan 8.280 nan 0.000 0.502 93 D N 1.327 121.816 120.400 0.147 0.000 2.370 93 D HA -0.006 4.634 4.640 0.000 0.000 0.235 93 D C 1.473 177.836 176.300 0.105 0.000 1.228 93 D CA 0.205 54.272 54.000 0.112 0.000 0.884 93 D CB 0.901 41.750 40.800 0.083 0.000 1.201 93 D HN 0.599 nan 8.370 nan 0.000 0.456 94 A N 2.079 124.951 122.820 0.086 0.000 1.859 94 A HA -0.163 4.158 4.320 0.000 0.000 0.217 94 A C -0.416 177.191 177.584 0.039 0.000 1.198 94 A CA 1.690 53.762 52.037 0.057 0.000 0.629 94 A CB -1.673 17.351 19.000 0.039 0.000 0.830 94 A HN 0.497 nan 8.150 nan 0.000 0.446 95 P HA -0.211 nan 4.420 nan 0.000 0.214 95 P C 1.851 179.162 177.300 0.019 0.000 1.169 95 P CA 2.311 65.424 63.100 0.023 0.000 0.908 95 P CB -0.247 31.468 31.700 0.026 0.000 0.791 96 A N -0.589 122.253 122.820 0.036 0.000 1.859 96 A HA -0.221 4.099 4.320 0.000 0.000 0.217 96 A C 2.192 179.762 177.584 -0.023 0.000 1.198 96 A CA 1.976 54.027 52.037 0.024 0.000 0.629 96 A CB -1.809 17.243 19.000 0.087 0.000 0.830 96 A HN 0.183 nan 8.150 nan 0.000 0.446 97 L N -0.120 121.114 121.223 0.018 0.000 2.079 97 L HA -0.161 4.180 4.340 0.000 0.000 0.210 97 L C 2.399 179.246 176.870 -0.037 0.000 1.081 97 L CA 1.939 56.769 54.840 -0.016 0.000 0.752 97 L CB -0.783 41.319 42.059 0.072 0.000 0.896 97 L HN 0.380 nan 8.230 nan 0.000 0.433 98 R N -0.894 119.596 120.500 -0.017 0.000 2.082 98 R HA -0.233 4.107 4.340 0.000 0.000 0.234 98 R C 2.376 178.656 176.300 -0.034 0.000 1.136 98 R CA 2.239 58.325 56.100 -0.023 0.000 0.935 98 R CB -0.786 29.506 30.300 -0.014 0.000 0.842 98 R HN 0.629 nan 8.270 nan 0.000 0.430 99 Q N 0.610 120.389 119.800 -0.034 0.000 2.096 99 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 99 Q C 2.247 178.212 176.000 -0.058 0.000 0.982 99 Q CA 2.102 57.882 55.803 -0.038 0.000 0.850 99 Q CB -1.144 27.576 28.738 -0.030 0.000 0.901 99 Q HN 0.284 nan 8.270 nan 0.000 0.422 100 V N 0.743 120.600 119.914 -0.093 0.000 2.380 100 V HA -0.315 3.805 4.120 0.000 0.000 0.251 100 V C 2.513 178.556 176.094 -0.086 0.000 1.063 100 V CA 2.079 64.303 62.300 -0.128 0.000 1.055 100 V CB -0.633 31.044 31.823 -0.243 0.000 0.657 100 V HN 0.635 nan 8.190 nan 0.000 0.455 101 L N -0.155 121.027 121.223 -0.067 0.000 2.049 101 L HA -0.003 4.338 4.340 0.000 0.000 0.203 101 L C 2.732 179.579 176.870 -0.037 0.000 1.074 101 L CA 1.448 56.259 54.840 -0.047 0.000 0.749 101 L CB -0.875 41.160 42.059 -0.040 0.000 0.907 101 L HN 0.283 nan 8.230 nan 0.000 0.439 102 A N -0.077 122.723 122.820 -0.034 0.000 1.933 102 A HA -0.216 4.104 4.320 0.000 0.000 0.218 102 A C 1.900 179.469 177.584 -0.025 0.000 1.175 102 A CA 1.910 53.931 52.037 -0.027 0.000 0.628 102 A CB -0.536 18.451 19.000 -0.023 0.000 0.814 102 A HN 0.371 nan 8.150 nan 0.000 0.444 103 D N -1.128 119.254 120.400 -0.030 0.000 2.219 103 D HA 0.086 4.726 4.640 0.000 0.000 0.205 103 D C 1.559 177.843 176.300 -0.026 0.000 0.970 103 D CA 1.533 55.516 54.000 -0.027 0.000 0.851 103 D CB -0.309 40.472 40.800 -0.032 0.000 0.943 103 D HN 0.683 nan 8.370 nan 0.000 0.488 104 G N 1.063 109.844 108.800 -0.031 0.000 2.157 104 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 104 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 104 G C 0.287 175.169 174.900 -0.029 0.000 0.979 104 G CA 0.092 45.176 45.100 -0.027 0.000 0.650 104 G HN 0.349 nan 8.290 nan 0.000 0.529 105 N N 0.905 119.582 118.700 -0.039 0.000 2.399 105 N HA 0.254 4.995 4.740 0.000 0.000 0.284 105 N C 1.514 177.000 175.510 -0.039 0.000 1.283 105 N CA 0.820 53.846 53.050 -0.040 0.000 0.972 105 N CB 0.768 39.222 38.487 -0.055 0.000 1.328 105 N HN 0.141 nan 8.380 nan 0.000 0.486 106 V N 3.630 123.530 119.914 -0.023 0.000 2.488 106 V HA -0.136 3.984 4.120 0.000 0.000 0.246 106 V C 2.236 178.328 176.094 -0.003 0.000 1.046 106 V CA 1.827 64.119 62.300 -0.014 0.000 1.053 106 V CB -0.863 30.955 31.823 -0.008 0.000 0.679 106 V HN 0.744 nan 8.190 nan 0.000 0.458 107 A N 0.329 123.148 122.820 -0.001 0.000 1.908 107 A HA -0.185 4.135 4.320 0.000 0.000 0.218 107 A C 2.445 180.045 177.584 0.028 0.000 1.181 107 A CA 2.193 54.237 52.037 0.012 0.000 0.627 107 A CB -0.813 18.193 19.000 0.011 0.000 0.818 107 A HN 0.566 nan 8.150 nan 0.000 0.445 108 A N -0.241 122.586 122.820 0.013 0.000 1.908 108 A HA -0.096 4.224 4.320 0.000 0.000 0.218 108 A C 2.175 179.823 177.584 0.106 0.000 1.181 108 A CA 1.621 53.678 52.037 0.034 0.000 0.627 108 A CB -0.619 18.312 19.000 -0.115 0.000 0.818 108 A HN 0.499 nan 8.150 nan 0.000 0.445 109 L N -0.983 120.260 121.223 0.035 0.000 2.093 109 L HA -0.129 4.211 4.340 0.000 0.000 0.208 109 L C 2.640 179.556 176.870 0.076 0.000 1.085 109 L CA 1.682 56.560 54.840 0.063 0.000 0.755 109 L CB -0.935 41.133 42.059 0.016 0.000 0.904 109 L HN 0.321 nan 8.230 nan 0.000 0.435 110 T N -0.670 113.915 114.554 0.052 0.000 2.962 110 T HA -0.108 4.242 4.350 0.000 0.000 0.270 110 T C 1.831 176.562 174.700 0.051 0.000 1.088 110 T CA 0.744 62.869 62.100 0.042 0.000 1.127 110 T CB -0.189 68.696 68.868 0.028 0.000 0.883 110 T HN 0.291 nan 8.240 nan 0.000 0.493 111 R N 0.786 121.330 120.500 0.075 0.000 2.355 111 R HA 0.014 4.355 4.340 0.000 0.000 0.219 111 R C 0.114 176.445 176.300 0.051 0.000 1.107 111 R CA 0.395 56.537 56.100 0.069 0.000 1.021 111 R CB -0.304 30.058 30.300 0.103 0.000 0.852 111 R HN 0.241 nan 8.270 nan 0.000 0.475 112 V N 3.362 123.315 119.914 0.064 0.000 2.350 112 V HA 0.189 4.309 4.120 0.000 0.000 0.276 112 V C -2.084 174.030 176.094 0.033 0.000 1.028 112 V CA -2.272 60.054 62.300 0.043 0.000 0.860 112 V CB 1.458 33.325 31.823 0.074 0.000 0.990 112 V HN -0.059 nan 8.190 nan 0.000 0.453 113 P HA 0.110 nan 4.420 nan 0.000 0.261 113 P C 1.047 178.361 177.300 0.024 0.000 1.173 113 P CA 1.583 64.695 63.100 0.021 0.000 0.760 113 P CB 0.507 32.218 31.700 0.018 0.000 0.783 114 G N 3.010 111.822 108.800 0.021 0.000 2.234 114 G HA2 -0.224 3.737 3.960 0.000 0.000 0.235 114 G HA3 -0.224 3.737 3.960 0.000 0.000 0.235 114 G C 0.127 175.038 174.900 0.017 0.000 0.997 114 G CA -0.390 44.721 45.100 0.019 0.000 0.623 114 G HN 0.505 nan 8.290 nan 0.000 0.514 115 I N 2.784 123.366 120.570 0.021 0.000 2.301 115 I HA 0.502 4.672 4.170 0.000 0.000 0.292 115 I C 1.287 177.414 176.117 0.017 0.000 1.046 115 I CA -0.077 61.234 61.300 0.019 0.000 1.282 115 I CB 1.010 39.026 38.000 0.027 0.000 1.409 115 I HN 0.196 nan 8.210 nan 0.000 0.484 116 G N 3.606 112.413 108.800 0.011 0.000 2.528 116 G HA2 0.391 4.351 3.960 0.000 0.000 0.289 116 G HA3 0.391 4.351 3.960 0.000 0.000 0.289 116 G C 0.907 175.812 174.900 0.008 0.000 1.192 116 G CA 0.116 45.221 45.100 0.009 0.000 0.921 116 G HN 0.648 nan 8.290 nan 0.000 0.512 117 K N -0.275 120.129 120.400 0.007 0.000 2.009 117 K HA -0.127 4.193 4.320 0.000 0.000 0.210 117 K C 2.850 179.452 176.600 0.002 0.000 1.049 117 K CA 2.688 58.978 56.287 0.005 0.000 0.929 117 K CB -1.504 30.998 32.500 0.005 0.000 0.714 117 K HN 0.900 nan 8.250 nan 0.000 0.440 118 R N 0.286 120.787 120.500 0.001 0.000 2.094 118 R HA -0.022 4.318 4.340 0.000 0.000 0.239 118 R C 2.998 179.297 176.300 -0.003 0.000 1.137 118 R CA 2.375 58.474 56.100 -0.001 0.000 0.943 118 R CB -2.038 28.261 30.300 -0.001 0.000 0.850 118 R HN 0.818 nan 8.270 nan 0.000 0.433 119 G N 0.273 109.072 108.800 -0.001 0.000 2.491 119 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 119 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 119 G C 2.053 176.950 174.900 -0.004 0.000 1.180 119 G CA 2.126 47.224 45.100 -0.003 0.000 0.774 119 G HN 0.978 nan 8.290 nan 0.000 0.562 120 A N 0.783 123.603 122.820 -0.000 0.000 1.892 120 A HA -0.118 4.202 4.320 0.000 0.000 0.218 120 A C 2.171 179.750 177.584 -0.008 0.000 1.188 120 A CA 2.232 54.267 52.037 -0.002 0.000 0.631 120 A CB -0.551 18.450 19.000 0.002 0.000 0.822 120 A HN 0.484 nan 8.150 nan 0.000 0.447 121 E N -0.533 119.662 120.200 -0.007 0.000 2.038 121 E HA -0.220 4.131 4.350 0.000 0.000 0.195 121 E C 2.340 178.932 176.600 -0.012 0.000 1.000 121 E CA 1.509 57.903 56.400 -0.010 0.000 0.803 121 E CB -0.216 29.479 29.700 -0.008 0.000 0.750 121 E HN 0.553 nan 8.360 nan 0.000 0.448 122 R N 0.177 120.670 120.500 -0.012 0.000 2.119 122 R HA -0.207 4.133 4.340 0.000 0.000 0.246 122 R C 2.422 178.711 176.300 -0.018 0.000 1.146 122 R CA 1.777 57.868 56.100 -0.014 0.000 0.962 122 R CB -0.524 29.768 30.300 -0.014 0.000 0.863 122 R HN 0.281 nan 8.270 nan 0.000 0.442 123 M N 0.303 119.892 119.600 -0.019 0.000 2.059 123 M HA -0.158 4.322 4.480 0.000 0.000 0.259 123 M C 2.486 178.771 176.300 -0.025 0.000 1.072 123 M CA 1.574 56.860 55.300 -0.024 0.000 1.117 123 M CB -0.541 32.046 32.600 -0.022 0.000 1.320 123 M HN -0.058 nan 8.290 nan 0.000 0.408 124 V N 1.046 120.947 119.914 -0.022 0.000 2.317 124 V HA -0.288 3.832 4.120 0.000 0.000 0.251 124 V C 2.402 178.483 176.094 -0.021 0.000 1.065 124 V CA 1.965 64.251 62.300 -0.023 0.000 1.049 124 V CB -0.822 30.988 31.823 -0.022 0.000 0.651 124 V HN 0.424 nan 8.190 nan 0.000 0.450 125 L N 0.474 121.686 121.223 -0.019 0.000 1.943 125 L HA -0.208 4.133 4.340 0.000 0.000 0.215 125 L C 2.347 179.205 176.870 -0.020 0.000 1.074 125 L CA 2.389 57.219 54.840 -0.017 0.000 0.759 125 L CB -1.062 40.988 42.059 -0.015 0.000 0.888 125 L HN 0.297 nan 8.230 nan 0.000 0.433 126 E N -0.803 119.384 120.200 -0.022 0.000 2.233 126 E HA -0.198 4.152 4.350 0.000 0.000 0.199 126 E C 1.002 177.586 176.600 -0.027 0.000 1.004 126 E CA 1.976 58.361 56.400 -0.025 0.000 0.819 126 E CB -0.119 29.564 29.700 -0.029 0.000 0.738 126 E HN 0.637 nan 8.360 nan 0.000 0.478 127 L N -3.608 117.598 121.223 -0.028 0.000 3.524 127 L HA 0.416 4.756 4.340 0.000 0.000 0.337 127 L C 1.046 177.900 176.870 -0.027 0.000 1.330 127 L CA -0.311 54.511 54.840 -0.029 0.000 0.966 127 L CB 0.064 42.102 42.059 -0.036 0.000 1.395 127 L HN -0.221 nan 8.230 nan 0.000 0.616 128 R N 1.261 121.747 120.500 -0.024 0.000 2.075 128 R HA 0.002 4.342 4.340 0.000 0.000 0.232 128 R C 0.882 177.170 176.300 -0.020 0.000 1.126 128 R CA 1.867 57.953 56.100 -0.022 0.000 0.963 128 R CB -0.127 30.161 30.300 -0.020 0.000 0.858 128 R HN 0.639 nan 8.270 nan 0.000 0.435 129 D N 0.637 121.026 120.400 -0.018 0.000 3.110 129 D HA 0.176 4.816 4.640 0.000 0.000 0.254 129 D C 0.138 176.427 176.300 -0.017 0.000 1.283 129 D CA -0.339 53.652 54.000 -0.016 0.000 0.944 129 D CB 0.104 40.896 40.800 -0.013 0.000 1.066 129 D HN 0.293 nan 8.370 nan 0.000 0.496 130 K N -0.558 119.830 120.400 -0.020 0.000 2.617 130 K HA 0.217 4.538 4.320 0.000 0.000 0.184 130 K C -0.486 176.100 176.600 -0.024 0.000 1.295 130 K CA 0.065 56.339 56.287 -0.022 0.000 1.112 130 K CB 1.707 34.191 32.500 -0.026 0.000 1.069 130 K HN 0.347 nan 8.250 nan 0.000 0.570 146 A N 1.289 124.112 122.820 0.004 0.000 1.835 146 A HA 0.241 4.562 4.320 0.000 0.000 0.215 146 A C 2.588 180.175 177.584 0.005 0.000 1.199 146 A CA 3.826 55.865 52.037 0.004 0.000 0.615 146 A CB -0.652 18.350 19.000 0.003 0.000 0.838 146 A HN 2.055 nan 8.150 nan 0.000 0.444 147 V N -1.438 118.480 119.914 0.006 0.000 0.516 147 V HA -0.473 3.648 4.120 0.000 0.000 0.092 147 V C 2.194 178.291 176.094 0.005 0.000 2.243 147 V CA 2.985 65.289 62.300 0.006 0.000 3.573 147 V CB -1.681 30.148 31.823 0.010 0.000 0.862 147 V HN 0.761 nan 8.190 nan 0.000 0.902 148 R N 0.339 120.842 120.500 0.005 0.000 2.066 148 R HA -0.137 4.203 4.340 0.000 0.000 0.232 148 R C 2.461 178.762 176.300 0.001 0.000 1.131 148 R CA 2.144 58.245 56.100 0.002 0.000 0.955 148 R CB -0.327 29.976 30.300 0.004 0.000 0.851 148 R HN 0.680 nan 8.270 nan 0.000 0.432 149 S N 0.078 115.780 115.700 0.003 0.000 2.356 149 S HA -0.012 4.459 4.470 0.000 0.000 0.223 149 S C -1.044 173.559 174.600 0.005 0.000 1.032 149 S CA 1.180 59.382 58.200 0.004 0.000 1.005 149 S CB -0.645 62.557 63.200 0.003 0.000 0.867 149 S HN 0.282 nan 8.310 nan 0.000 0.449 150 P HA -0.025 nan 4.420 nan 0.000 0.216 150 P C 1.603 178.908 177.300 0.009 0.000 1.153 150 P CA 0.797 63.901 63.100 0.007 0.000 0.848 150 P CB -0.151 31.553 31.700 0.006 0.000 0.787 151 V N 0.417 120.333 119.914 0.005 0.000 2.244 151 V HA -0.209 3.911 4.120 0.000 0.000 0.244 151 V C 2.616 178.713 176.094 0.005 0.000 1.042 151 V CA 2.300 64.601 62.300 0.003 0.000 1.006 151 V CB -1.661 30.158 31.823 -0.007 0.000 0.641 151 V HN -0.002 nan 8.190 nan 0.000 0.446 152 V N -1.378 118.536 119.914 0.001 0.000 2.453 152 V HA -0.308 3.813 4.120 0.000 0.000 0.252 152 V C 2.181 178.290 176.094 0.025 0.000 1.068 152 V CA 2.427 64.730 62.300 0.005 0.000 1.070 152 V CB -0.875 30.949 31.823 0.002 0.000 0.664 152 V HN 0.645 nan 8.190 nan 0.000 0.461 153 E N 0.771 120.984 120.200 0.022 0.000 2.028 153 E HA -0.120 4.230 4.350 0.000 0.000 0.191 153 E C 2.410 179.033 176.600 0.038 0.000 0.988 153 E CA 1.262 57.678 56.400 0.027 0.000 0.799 153 E CB -0.376 29.334 29.700 0.017 0.000 0.755 153 E HN 0.655 nan 8.360 nan 0.000 0.447 154 A N 1.272 124.113 122.820 0.035 0.000 1.903 154 A HA -0.248 4.072 4.320 0.000 0.000 0.219 154 A C 2.192 179.824 177.584 0.081 0.000 1.191 154 A CA 1.578 53.642 52.037 0.046 0.000 0.638 154 A CB -0.902 18.119 19.000 0.036 0.000 0.823 154 A HN 0.261 nan 8.150 nan 0.000 0.451 155 L N -1.017 120.265 121.223 0.097 0.000 1.976 155 L HA -0.170 4.171 4.340 0.000 0.000 0.209 155 L C 2.543 179.576 176.870 0.273 0.000 1.071 155 L CA 1.318 56.279 54.840 0.202 0.000 0.746 155 L CB -0.762 41.348 42.059 0.084 0.000 0.890 155 L HN 0.249 nan 8.230 nan 0.000 0.432 156 V N 0.638 120.653 119.914 0.169 0.000 2.313 156 V HA -0.329 3.791 4.120 0.000 0.000 0.253 156 V C 2.524 178.668 176.094 0.083 0.000 1.070 156 V CA 2.182 64.559 62.300 0.127 0.000 1.057 156 V CB -1.277 30.590 31.823 0.074 0.000 0.653 156 V HN 0.655 nan 8.190 nan 0.000 0.450 157 G N -0.798 108.045 108.800 0.072 0.000 2.498 157 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 157 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 157 G C 1.230 176.147 174.900 0.028 0.000 1.119 157 G CA 0.509 45.634 45.100 0.041 0.000 0.766 157 G HN 0.557 nan 8.290 nan 0.000 0.552 158 L N -0.036 121.218 121.223 0.053 0.000 2.653 158 L HA 0.353 4.693 4.340 0.000 0.000 0.231 158 L C 1.794 178.566 176.870 -0.164 0.000 1.153 158 L CA 0.338 55.169 54.840 -0.017 0.000 0.933 158 L CB 0.135 42.227 42.059 0.054 0.000 1.175 158 L HN 0.298 nan 8.230 nan 0.000 0.473 159 G N -0.639 108.092 108.800 -0.115 0.000 2.176 159 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 159 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 159 G C 0.165 174.939 174.900 -0.210 0.000 0.986 159 G CA -0.482 44.512 45.100 -0.177 0.000 0.643 159 G HN 0.136 nan 8.290 nan 0.000 0.522 160 F N 1.165 121.115 119.950 -0.002 0.000 2.373 160 F HA 0.648 5.175 4.527 0.000 0.000 0.302 160 F C 1.043 176.842 175.800 -0.002 0.000 1.247 160 F CA 0.240 58.239 58.000 -0.001 0.000 1.169 160 F CB 0.686 39.686 39.000 -0.001 0.000 1.309 160 F HN 0.307 nan 8.300 nan 0.000 0.537 161 A N 0.198 123.178 122.820 0.267 0.000 2.303 161 A HA 0.625 4.946 4.320 0.000 0.000 0.320 161 A C 0.728 178.366 177.584 0.091 0.000 1.192 161 A CA -0.132 51.983 52.037 0.130 0.000 0.821 161 A CB 0.647 19.709 19.000 0.103 0.000 1.188 161 A HN 0.930 nan 8.150 nan 0.000 0.492 162 A N 2.702 125.558 122.820 0.061 0.000 1.971 162 A HA -0.138 4.183 4.320 0.000 0.000 0.222 162 A C 2.316 179.911 177.584 0.018 0.000 1.182 162 A CA 3.136 55.194 52.037 0.036 0.000 0.649 162 A CB -0.876 18.139 19.000 0.025 0.000 0.818 162 A HN 1.361 nan 8.150 nan 0.000 0.458 163 K N -0.929 119.483 120.400 0.020 0.000 1.984 163 K HA -0.141 4.180 4.320 0.000 0.000 0.209 163 K C 2.105 178.701 176.600 -0.007 0.000 1.046 163 K CA 1.686 57.977 56.287 0.007 0.000 0.934 163 K CB -0.935 31.572 32.500 0.011 0.000 0.717 163 K HN 0.698 nan 8.250 nan 0.000 0.438 164 Q N -0.725 119.074 119.800 -0.000 0.000 2.077 164 Q HA -0.158 4.183 4.340 0.000 0.000 0.206 164 Q C 2.488 178.427 176.000 -0.101 0.000 0.989 164 Q CA 1.792 57.572 55.803 -0.037 0.000 0.853 164 Q CB -0.357 28.378 28.738 -0.004 0.000 0.907 164 Q HN 0.665 nan 8.270 nan 0.000 0.418 165 A N 0.540 123.303 122.820 -0.095 0.000 2.015 165 A HA -0.194 4.126 4.320 0.000 0.000 0.219 165 A C 1.704 179.243 177.584 -0.075 0.000 1.163 165 A CA 1.339 53.300 52.037 -0.127 0.000 0.646 165 A CB -0.272 18.689 19.000 -0.065 0.000 0.806 165 A HN 0.382 nan 8.150 nan 0.000 0.448 166 E N -0.184 119.991 120.200 -0.042 0.000 2.046 166 E HA -0.148 4.202 4.350 0.000 0.000 0.190 166 E C 1.937 178.514 176.600 -0.038 0.000 0.982 166 E CA 1.037 57.418 56.400 -0.031 0.000 0.800 166 E CB -0.162 29.529 29.700 -0.015 0.000 0.756 166 E HN 0.701 nan 8.360 nan 0.000 0.449 167 E N 1.083 121.258 120.200 -0.042 0.000 2.035 167 E HA -0.294 4.056 4.350 0.000 0.000 0.204 167 E C 2.162 178.732 176.600 -0.051 0.000 1.025 167 E CA 1.137 57.514 56.400 -0.040 0.000 0.835 167 E CB -0.291 29.384 29.700 -0.041 0.000 0.764 167 E HN 0.220 nan 8.360 nan 0.000 0.457 168 A N 1.207 123.980 122.820 -0.078 0.000 1.859 168 A HA -0.307 4.013 4.320 0.000 0.000 0.218 168 A C 2.496 180.039 177.584 -0.069 0.000 1.242 168 A CA 2.799 54.781 52.037 -0.091 0.000 0.661 168 A CB -1.482 17.429 19.000 -0.148 0.000 0.842 168 A HN 0.290 nan 8.150 nan 0.000 0.455 169 T N 0.107 114.620 114.554 -0.068 0.000 2.597 169 T HA -0.205 4.146 4.350 0.000 0.000 0.267 169 T C 1.607 176.288 174.700 -0.031 0.000 1.053 169 T CA 1.819 63.892 62.100 -0.046 0.000 1.165 169 T CB -0.723 68.123 68.868 -0.036 0.000 0.863 169 T HN 0.513 nan 8.240 nan 0.000 0.427 170 D N 0.580 120.965 120.400 -0.024 0.000 2.133 170 D HA -0.096 4.544 4.640 0.000 0.000 0.195 170 D C 2.322 178.615 176.300 -0.012 0.000 0.997 170 D CA 1.359 55.353 54.000 -0.010 0.000 0.840 170 D CB -0.750 40.046 40.800 -0.008 0.000 0.947 170 D HN 0.369 nan 8.370 nan 0.000 0.452 171 T N 0.642 115.181 114.554 -0.025 0.000 2.595 171 T HA -0.135 4.215 4.350 0.000 0.000 0.264 171 T C 2.293 176.970 174.700 -0.038 0.000 1.058 171 T CA 1.538 63.620 62.100 -0.029 0.000 1.166 171 T CB -0.601 68.245 68.868 -0.037 0.000 0.863 171 T HN -0.035 nan 8.240 nan 0.000 0.415 172 V N 1.727 121.615 119.914 -0.044 0.000 2.282 172 V HA -0.190 3.930 4.120 0.000 0.000 0.249 172 V C 2.547 178.606 176.094 -0.059 0.000 1.057 172 V CA 1.723 63.992 62.300 -0.051 0.000 1.032 172 V CB -0.845 30.950 31.823 -0.046 0.000 0.645 172 V HN 0.426 nan 8.190 nan 0.000 0.447 173 L N 0.001 121.202 121.223 -0.035 0.000 2.093 173 L HA -0.123 4.217 4.340 0.000 0.000 0.208 173 L C 2.691 179.551 176.870 -0.017 0.000 1.085 173 L CA 1.415 56.246 54.840 -0.015 0.000 0.755 173 L CB -0.789 41.283 42.059 0.022 0.000 0.904 173 L HN 0.364 nan 8.230 nan 0.000 0.435 174 A N -0.070 122.746 122.820 -0.006 0.000 2.019 174 A HA -0.084 4.236 4.320 0.000 0.000 0.219 174 A C 2.431 179.902 177.584 -0.188 0.000 1.164 174 A CA 1.657 53.703 52.037 0.015 0.000 0.644 174 A CB -0.452 18.568 19.000 0.032 0.000 0.805 174 A HN 0.406 nan 8.150 nan 0.000 0.449 175 A N -1.437 121.270 122.820 -0.188 0.000 2.030 175 A HA 0.143 4.464 4.320 0.000 0.000 0.215 175 A C 0.981 178.387 177.584 -0.297 0.000 1.164 175 A CA 0.945 52.859 52.037 -0.204 0.000 0.697 175 A CB 0.004 18.938 19.000 -0.109 0.000 0.827 175 A HN 0.376 nan 8.150 nan 0.000 0.457 176 N N -0.413 118.105 118.700 -0.304 0.000 2.725 176 N HA 0.151 4.891 4.740 0.000 0.000 0.248 176 N C 0.177 175.570 175.510 -0.194 0.000 1.402 176 N CA -0.399 52.505 53.050 -0.243 0.000 0.766 176 N CB 0.136 38.554 38.487 -0.115 0.000 1.223 176 N HN 0.316 nan 8.380 nan 0.000 0.515 177 H N -0.095 118.970 119.070 -0.007 0.000 2.387 177 H HA -0.110 4.446 4.556 0.000 0.000 0.299 177 H C 0.688 176.013 175.328 -0.006 0.000 1.099 177 H CA 1.819 57.863 56.048 -0.007 0.000 1.315 177 H CB -0.138 29.620 29.762 -0.006 0.000 1.380 177 H HN 0.682 nan 8.280 nan 0.000 0.513 178 D N 1.419 121.878 120.400 0.098 0.000 2.352 178 D HA 0.454 5.094 4.640 0.000 0.000 0.236 178 D C 1.045 177.360 176.300 0.025 0.000 1.148 178 D CA 0.355 54.391 54.000 0.059 0.000 0.844 178 D CB -0.477 40.353 40.800 0.051 0.000 0.933 178 D HN 0.545 nan 8.370 nan 0.000 0.507 179 A N 0.862 123.691 122.820 0.015 0.000 2.425 179 A HA 0.539 4.859 4.320 0.000 0.000 0.249 179 A C 1.283 178.869 177.584 0.005 0.000 1.084 179 A CA 0.361 52.397 52.037 -0.001 0.000 0.781 179 A CB 0.050 19.042 19.000 -0.013 0.000 1.019 179 A HN 0.606 nan 8.150 nan 0.000 0.490 180 T N -0.397 114.157 114.554 0.001 0.000 2.898 180 T HA 0.160 4.510 4.350 0.000 0.000 0.301 180 T C 1.240 175.941 174.700 0.001 0.000 1.049 180 T CA 0.542 62.644 62.100 0.003 0.000 1.095 180 T CB 0.823 69.692 68.868 0.002 0.000 0.976 180 T HN 0.748 nan 8.240 nan 0.000 0.539 181 T N 1.215 115.770 114.554 0.003 0.000 2.822 181 T HA -0.171 4.179 4.350 0.000 0.000 0.270 181 T C 2.002 176.702 174.700 0.001 0.000 1.064 181 T CA 2.263 64.365 62.100 0.002 0.000 1.131 181 T CB -0.859 68.011 68.868 0.004 0.000 0.858 181 T HN 0.877 nan 8.240 nan 0.000 0.483 182 S N 0.474 116.174 115.700 0.001 0.000 2.387 182 S HA -0.040 4.430 4.470 0.000 0.000 0.221 182 S C 2.397 176.996 174.600 -0.002 0.000 1.041 182 S CA 1.125 59.326 58.200 0.002 0.000 0.959 182 S CB -0.743 62.459 63.200 0.003 0.000 0.843 182 S HN 0.659 nan 8.310 nan 0.000 0.488 183 S N 3.043 118.740 115.700 -0.004 0.000 2.383 183 S HA 0.008 4.478 4.470 0.000 0.000 0.229 183 S C 2.129 176.721 174.600 -0.013 0.000 1.030 183 S CA 1.008 59.203 58.200 -0.008 0.000 1.002 183 S CB -1.129 62.066 63.200 -0.010 0.000 0.829 183 S HN 0.837 nan 8.310 nan 0.000 0.467 184 A N 1.870 124.682 122.820 -0.013 0.000 1.940 184 A HA 0.063 4.383 4.320 0.000 0.000 0.219 184 A C 2.322 179.894 177.584 -0.021 0.000 1.176 184 A CA 1.473 53.499 52.037 -0.018 0.000 0.631 184 A CB -0.829 18.163 19.000 -0.013 0.000 0.814 184 A HN 0.554 nan 8.150 nan 0.000 0.446 185 L N -0.887 120.329 121.223 -0.012 0.000 2.027 185 L HA -0.186 4.155 4.340 0.000 0.000 0.206 185 L C 2.917 179.781 176.870 -0.011 0.000 1.074 185 L CA 1.765 56.599 54.840 -0.009 0.000 0.745 185 L CB -0.376 41.685 42.059 0.003 0.000 0.898 185 L HN 0.475 nan 8.230 nan 0.000 0.433 186 R N -0.974 119.522 120.500 -0.007 0.000 2.062 186 R HA -0.110 4.230 4.340 0.000 0.000 0.231 186 R C 2.273 178.563 176.300 -0.016 0.000 1.136 186 R CA 1.596 57.693 56.100 -0.006 0.000 0.948 186 R CB -0.799 29.499 30.300 -0.004 0.000 0.845 186 R HN 0.130 nan 8.270 nan 0.000 0.430 187 S N 0.551 116.238 115.700 -0.022 0.000 2.419 187 S HA -0.100 4.370 4.470 0.000 0.000 0.233 187 S C 2.013 176.587 174.600 -0.042 0.000 1.016 187 S CA 1.146 59.328 58.200 -0.030 0.000 0.974 187 S CB -0.175 63.007 63.200 -0.031 0.000 0.786 187 S HN 0.520 nan 8.310 nan 0.000 0.492 188 A N 0.684 123.473 122.820 -0.051 0.000 1.930 188 A HA 0.138 4.458 4.320 0.000 0.000 0.215 188 A C 2.031 179.553 177.584 -0.105 0.000 1.176 188 A CA 0.817 52.805 52.037 -0.081 0.000 0.632 188 A CB -0.393 18.554 19.000 -0.089 0.000 0.819 188 A HN 0.449 nan 8.150 nan 0.000 0.445 189 L N -1.203 119.976 121.223 -0.073 0.000 2.095 189 L HA -0.079 4.262 4.340 0.000 0.000 0.204 189 L C 2.790 179.642 176.870 -0.030 0.000 1.080 189 L CA 1.187 55.992 54.840 -0.057 0.000 0.759 189 L CB -0.402 41.660 42.059 0.007 0.000 0.914 189 L HN 0.421 nan 8.230 nan 0.000 0.439 190 S N 0.009 115.697 115.700 -0.020 0.000 2.413 190 S HA -0.225 4.245 4.470 0.000 0.000 0.237 190 S C 1.976 176.562 174.600 -0.023 0.000 1.044 190 S CA 1.365 59.556 58.200 -0.014 0.000 1.024 190 S CB -0.166 63.025 63.200 -0.015 0.000 0.829 190 S HN 0.204 nan 8.310 nan 0.000 0.475 191 L N 1.058 122.256 121.223 -0.042 0.000 2.044 191 L HA 0.165 4.505 4.340 0.000 0.000 0.205 191 L C 2.061 178.899 176.870 -0.054 0.000 1.075 191 L CA 1.642 56.452 54.840 -0.050 0.000 0.747 191 L CB -1.241 40.776 42.059 -0.069 0.000 0.903 191 L HN 0.396 nan 8.230 nan 0.000 0.435 192 L N -1.135 120.038 121.223 -0.083 0.000 2.552 192 L HA -0.001 4.339 4.340 0.000 0.000 0.227 192 L C 2.112 178.993 176.870 0.020 0.000 1.146 192 L CA 0.565 55.353 54.840 -0.087 0.000 0.858 192 L CB -0.664 41.228 42.059 -0.277 0.000 0.969 192 L HN 0.310 nan 8.230 nan 0.000 0.451 193 G N -0.851 107.966 108.800 0.027 0.000 2.662 193 G HA2 0.073 4.034 3.960 0.000 0.000 0.212 193 G HA3 0.073 4.034 3.960 0.000 0.000 0.212 193 G C 0.396 175.312 174.900 0.026 0.000 1.141 193 G CA -0.139 44.988 45.100 0.046 0.000 0.797 193 G HN 0.289 nan 8.290 nan 0.000 0.531 194 K N 0.000 120.405 120.400 0.009 0.000 2.780 194 K HA 0.000 4.320 4.320 0.000 0.000 0.191 194 K CA 0.000 56.289 56.287 0.003 0.000 0.838 194 K CB 0.000 32.505 32.500 0.008 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543