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 3omw_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NMNRSMEAHN FLAKKGFNVR SYGTGERVKL PGMAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHM LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVMHME SMESVDNRPV HVLNVDVVDN AEDALMGAFV DATA SEQUENCE ITDMINMMAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.654 176.600 0.090 0.000 0.988 6 K CA 0.000 56.320 56.287 0.055 0.000 0.838 6 K CB 0.000 32.523 32.500 0.038 0.000 1.064 7 L N -1.071 120.235 121.223 0.138 0.000 2.334 7 L HA 0.919 5.246 4.340 -0.020 0.000 0.276 7 L C 0.060 177.038 176.870 0.181 0.000 1.014 7 L CA -1.100 53.829 54.840 0.148 0.000 0.815 7 L CB 2.051 44.199 42.059 0.148 0.000 1.268 7 L HN 0.610 nan 8.230 nan 0.000 0.428 8 A N 3.288 126.224 122.820 0.192 0.000 2.302 8 A HA 0.614 4.922 4.320 -0.020 0.000 0.295 8 A C -0.233 177.553 177.584 0.336 0.000 1.235 8 A CA -0.362 51.837 52.037 0.271 0.000 0.876 8 A CB 0.628 19.779 19.000 0.253 0.000 1.133 8 A HN 0.563 nan 8.150 nan 0.000 0.533 9 V N 2.355 122.415 119.914 0.242 0.000 2.459 9 V HA 0.663 4.771 4.120 -0.020 0.000 0.295 9 V C 0.453 176.488 176.094 -0.099 0.000 1.029 9 V CA -0.098 62.241 62.300 0.065 0.000 0.874 9 V CB 1.526 33.328 31.823 -0.035 0.000 0.985 9 V HN 1.121 nan 8.190 nan 0.000 0.438 10 A N 4.907 127.506 122.820 -0.368 0.000 2.331 10 A HA 0.860 5.168 4.320 -0.020 0.000 0.320 10 A C -0.928 176.490 177.584 -0.276 0.000 1.138 10 A CA -0.526 51.173 52.037 -0.564 0.000 0.790 10 A CB 1.590 19.803 19.000 -1.312 0.000 1.206 10 A HN 0.649 nan 8.150 nan 0.000 0.470 11 V N 2.834 122.648 119.914 -0.168 0.000 2.417 11 V HA 0.540 4.648 4.120 -0.020 0.000 0.291 11 V C -0.387 175.692 176.094 -0.025 0.000 1.024 11 V CA -0.500 61.742 62.300 -0.097 0.000 0.861 11 V CB 1.331 33.113 31.823 -0.069 0.000 0.985 11 V HN 0.652 nan 8.190 nan 0.000 0.436 12 V N 4.168 124.051 119.914 -0.052 0.000 2.540 12 V HA 0.640 4.748 4.120 -0.020 0.000 0.302 12 V C 0.235 176.329 176.094 -0.000 0.000 1.035 12 V CA -0.435 61.851 62.300 -0.024 0.000 0.873 12 V CB 1.425 33.128 31.823 -0.200 0.000 0.992 12 V HN 1.174 nan 8.190 nan 0.000 0.428 13 C N 1.903 121.239 119.300 0.060 0.000 3.959 13 C HA 0.702 5.150 4.460 -0.020 0.000 0.311 13 C C 1.957 177.008 174.990 0.102 0.000 3.901 13 C CA 0.424 59.482 59.018 0.066 0.000 1.701 13 C CB 1.051 28.835 27.740 0.074 0.000 4.451 13 C HN 0.717 nan 8.230 nan 0.000 0.532 14 S N -0.067 115.706 115.700 0.121 0.000 2.398 14 S HA 0.068 4.526 4.470 -0.020 0.000 0.220 14 S C 1.690 176.444 174.600 0.256 0.000 1.046 14 S CA 1.501 59.795 58.200 0.157 0.000 0.953 14 S CB -0.421 62.851 63.200 0.121 0.000 0.856 14 S HN 0.771 nan 8.310 nan 0.000 0.506 15 S N 1.627 117.449 115.700 0.203 0.000 2.540 15 S HA 0.242 4.700 4.470 -0.020 0.000 0.218 15 S C 0.517 175.228 174.600 0.185 0.000 0.977 15 S CA 0.101 58.405 58.200 0.173 0.000 0.918 15 S CB -0.123 63.122 63.200 0.075 0.000 0.806 15 S HN 0.670 nan 8.310 nan 0.000 0.496 16 N N 0.621 119.469 118.700 0.247 0.000 2.708 16 N HA -0.186 4.542 4.740 -0.020 0.000 0.249 16 N C 0.483 176.118 175.510 0.209 0.000 1.097 16 N CA 0.774 53.972 53.050 0.246 0.000 0.710 16 N CB -1.002 37.700 38.487 0.360 0.000 1.032 16 N HN 0.307 nan 8.380 nan 0.000 0.551 17 M N -1.641 118.050 119.600 0.152 0.000 2.838 17 M HA 0.176 4.644 4.480 -0.020 0.000 0.251 17 M C 1.648 177.995 176.300 0.078 0.000 1.393 17 M CA 0.570 55.955 55.300 0.142 0.000 1.196 17 M CB -0.458 32.201 32.600 0.099 0.000 1.276 17 M HN 0.422 nan 8.290 nan 0.000 0.541 18 N N 0.020 118.762 118.700 0.070 0.000 2.994 18 N HA 0.059 4.787 4.740 -0.020 0.000 0.216 18 N C 1.660 177.200 175.510 0.051 0.000 1.166 18 N CA -0.134 52.946 53.050 0.051 0.000 1.155 18 N CB 0.736 39.253 38.487 0.050 0.000 1.489 18 N HN -0.019 nan 8.380 nan 0.000 0.556 19 R N 0.866 121.397 120.500 0.050 0.000 2.133 19 R HA -0.153 4.175 4.340 -0.020 0.000 0.245 19 R C 2.481 178.807 176.300 0.043 0.000 1.137 19 R CA 2.655 58.779 56.100 0.040 0.000 0.947 19 R CB -0.481 29.840 30.300 0.035 0.000 0.865 19 R HN 0.465 nan 8.270 nan 0.000 0.437 20 S N 0.010 115.746 115.700 0.060 0.000 2.402 20 S HA -0.103 4.355 4.470 -0.020 0.000 0.229 20 S C 1.978 176.636 174.600 0.098 0.000 1.021 20 S CA 1.029 59.270 58.200 0.069 0.000 0.974 20 S CB -0.075 63.178 63.200 0.089 0.000 0.800 20 S HN 0.132 nan 8.310 nan 0.000 0.484 21 M N 1.156 120.806 119.600 0.084 0.000 2.254 21 M HA 0.141 4.609 4.480 -0.020 0.000 0.265 21 M C 2.251 178.589 176.300 0.063 0.000 1.066 21 M CA 1.292 56.626 55.300 0.056 0.000 1.123 21 M CB -1.235 31.344 32.600 -0.034 0.000 1.388 21 M HN 0.367 nan 8.290 nan 0.000 0.425 22 E N 0.517 120.754 120.200 0.062 0.000 2.150 22 E HA -0.011 4.327 4.350 -0.020 0.000 0.193 22 E C 1.892 178.559 176.600 0.111 0.000 0.985 22 E CA 1.408 57.858 56.400 0.082 0.000 0.814 22 E CB 0.003 29.739 29.700 0.061 0.000 0.752 22 E HN 0.399 nan 8.360 nan 0.000 0.466 23 A N -0.256 122.610 122.820 0.076 0.000 1.975 23 A HA -0.119 4.188 4.320 -0.020 0.000 0.215 23 A C 2.083 179.744 177.584 0.128 0.000 1.170 23 A CA 1.236 53.308 52.037 0.057 0.000 0.656 23 A CB -0.684 18.310 19.000 -0.010 0.000 0.821 23 A HN 0.359 nan 8.150 nan 0.000 0.449 24 H N 1.061 120.146 119.070 0.025 0.000 2.270 24 H HA -0.146 4.397 4.556 -0.021 0.000 0.299 24 H C 2.027 177.381 175.328 0.043 0.000 1.077 24 H CA 1.825 57.884 56.048 0.020 0.000 1.294 24 H CB -0.578 29.179 29.762 -0.008 0.000 1.371 24 H HN 0.583 nan 8.280 nan 0.000 0.491 25 N N -0.599 118.251 118.700 0.251 0.000 2.091 25 N HA -0.207 4.521 4.740 -0.020 0.000 0.193 25 N C 2.020 177.611 175.510 0.135 0.000 1.021 25 N CA 1.383 54.511 53.050 0.130 0.000 0.862 25 N CB -0.301 38.218 38.487 0.053 0.000 1.018 25 N HN 0.243 nan 8.380 nan 0.000 0.429 26 F N 1.234 121.193 119.950 0.016 0.000 2.149 26 F HA 0.072 4.588 4.527 -0.018 0.000 0.294 26 F C 2.284 178.081 175.800 -0.005 0.000 1.095 26 F CA 0.633 58.609 58.000 -0.039 0.000 1.276 26 F CB -0.179 38.759 39.000 -0.103 0.000 1.023 26 F HN -0.033 nan 8.300 nan 0.000 0.480 27 L N -0.502 120.862 121.223 0.235 0.000 2.046 27 L HA -0.210 4.118 4.340 -0.020 0.000 0.208 27 L C 2.712 179.724 176.870 0.237 0.000 1.077 27 L CA 1.182 56.127 54.840 0.175 0.000 0.747 27 L CB -1.056 41.011 42.059 0.013 0.000 0.896 27 L HN 0.178 nan 8.230 nan 0.000 0.432 28 A N 0.005 122.927 122.820 0.170 0.000 1.902 28 A HA -0.215 4.093 4.320 -0.020 0.000 0.217 28 A C 2.213 179.840 177.584 0.072 0.000 1.181 28 A CA 1.573 53.696 52.037 0.144 0.000 0.623 28 A CB -0.366 18.739 19.000 0.176 0.000 0.818 28 A HN 0.305 nan 8.150 nan 0.000 0.443 29 K N -0.483 119.921 120.400 0.007 0.000 2.555 29 K HA -0.010 4.298 4.320 -0.020 0.000 0.193 29 K C 0.482 177.035 176.600 -0.080 0.000 1.032 29 K CA 0.534 56.777 56.287 -0.074 0.000 1.004 29 K CB 0.131 32.532 32.500 -0.165 0.000 0.804 29 K HN 0.176 nan 8.250 nan 0.000 0.496 30 K N -0.234 120.173 120.400 0.010 0.000 2.399 30 K HA 0.102 4.410 4.320 -0.020 0.000 0.204 30 K C 0.339 176.893 176.600 -0.078 0.000 1.023 30 K CA 0.187 56.494 56.287 0.034 0.000 1.127 30 K CB 0.952 33.591 32.500 0.231 0.000 0.856 30 K HN 0.245 nan 8.250 nan 0.000 0.514 31 G N 1.949 110.714 108.800 -0.059 0.000 2.324 31 G HA2 -0.270 3.677 3.960 -0.020 0.000 0.292 31 G HA3 -0.270 3.677 3.960 -0.020 0.000 0.292 31 G C -0.463 174.288 174.900 -0.248 0.000 1.079 31 G CA -0.110 44.910 45.100 -0.134 0.000 1.026 31 G HN 0.184 nan 8.290 nan 0.000 0.506 32 F N -0.520 119.431 119.950 0.002 0.000 2.507 32 F HA 0.539 5.055 4.527 -0.019 0.000 0.327 32 F C 0.641 176.448 175.800 0.011 0.000 1.068 32 F CA -1.533 56.472 58.000 0.008 0.000 0.965 32 F CB 1.586 40.590 39.000 0.006 0.000 1.192 32 F HN 0.058 nan 8.300 nan 0.000 0.476 33 N N 2.313 121.162 118.700 0.249 0.000 3.050 33 N HA 0.121 4.849 4.740 -0.020 0.000 0.289 33 N C -1.345 174.252 175.510 0.144 0.000 1.209 33 N CA 0.168 53.313 53.050 0.159 0.000 1.154 33 N CB 0.011 38.585 38.487 0.145 0.000 1.444 33 N HN 0.398 nan 8.380 nan 0.000 0.529 34 V N 3.124 123.074 119.914 0.060 0.000 2.513 34 V HA 0.609 4.717 4.120 -0.020 0.000 0.299 34 V C -0.448 175.481 176.094 -0.275 0.000 1.035 34 V CA -0.670 61.570 62.300 -0.100 0.000 0.889 34 V CB 1.149 32.852 31.823 -0.199 0.000 0.988 34 V HN 0.463 nan 8.190 nan 0.000 0.440 35 R N 3.767 124.142 120.500 -0.208 0.000 2.888 35 R HA 0.816 5.144 4.340 -0.020 0.000 0.266 35 R C -1.100 175.013 176.300 -0.311 0.000 1.020 35 R CA -0.585 55.385 56.100 -0.217 0.000 0.963 35 R CB 2.261 32.669 30.300 0.179 0.000 1.197 35 R HN 0.821 nan 8.270 nan 0.000 0.481 36 S N 0.425 115.938 115.700 -0.312 0.000 2.548 36 S HA 0.668 5.126 4.470 -0.020 0.000 0.276 36 S C -1.353 173.003 174.600 -0.407 0.000 1.129 36 S CA -0.749 57.351 58.200 -0.167 0.000 0.931 36 S CB 1.097 64.401 63.200 0.174 0.000 1.068 36 S HN 0.535 nan 8.310 nan 0.000 0.480 37 Y N 0.441 120.835 120.300 0.157 0.000 2.705 37 Y HA 0.856 5.394 4.550 -0.021 0.000 0.332 37 Y C 0.745 176.755 175.900 0.183 0.000 1.157 37 Y CA -0.743 57.475 58.100 0.197 0.000 1.091 37 Y CB 1.484 40.089 38.460 0.242 0.000 1.301 37 Y HN 1.058 nan 8.280 nan 0.000 0.488 38 G N -0.965 108.068 108.800 0.389 0.000 2.537 38 G HA2 0.496 4.444 3.960 -0.020 0.000 0.308 38 G HA3 0.496 4.444 3.960 -0.020 0.000 0.308 38 G C -0.172 174.796 174.900 0.114 0.000 1.237 38 G CA -0.465 44.826 45.100 0.318 0.000 0.968 38 G HN 0.683 nan 8.290 nan 0.000 0.481 39 T N -2.201 112.417 114.554 0.106 0.000 3.044 39 T HA 0.356 4.694 4.350 -0.020 0.000 0.260 39 T C 1.289 176.015 174.700 0.044 0.000 1.019 39 T CA 0.562 62.677 62.100 0.025 0.000 0.921 39 T CB 0.354 69.228 68.868 0.009 0.000 1.053 39 T HN 0.822 nan 8.240 nan 0.000 0.533 40 G N 1.204 110.107 108.800 0.172 0.000 2.712 40 G HA2 0.270 4.218 3.960 -0.020 0.000 0.258 40 G HA3 0.270 4.218 3.960 -0.020 0.000 0.258 40 G C 0.688 175.718 174.900 0.216 0.000 1.241 40 G CA -0.387 44.849 45.100 0.226 0.000 0.923 40 G HN 0.159 nan 8.290 nan 0.000 0.548 41 E N -0.101 120.230 120.200 0.218 0.000 2.122 41 E HA 0.068 4.406 4.350 -0.020 0.000 0.190 41 E C 1.170 177.977 176.600 0.346 0.000 0.977 41 E CA 0.840 57.356 56.400 0.192 0.000 0.820 41 E CB 0.203 29.978 29.700 0.125 0.000 0.770 41 E HN 0.369 nan 8.360 nan 0.000 0.462 42 R N -1.482 119.241 120.500 0.371 0.000 2.870 42 R HA 0.421 4.749 4.340 -0.020 0.000 0.262 42 R C -1.182 175.127 176.300 0.015 0.000 1.112 42 R CA -0.653 55.591 56.100 0.240 0.000 0.976 42 R CB 1.563 31.923 30.300 0.101 0.000 1.261 42 R HN -0.232 nan 8.270 nan 0.000 0.453 43 V N 2.327 122.100 119.914 -0.234 0.000 2.288 43 V HA 0.298 4.406 4.120 -0.020 0.000 0.266 43 V C -0.621 175.479 176.094 0.011 0.000 1.048 43 V CA -0.670 61.484 62.300 -0.243 0.000 0.842 43 V CB 0.274 31.871 31.823 -0.377 0.000 1.064 43 V HN 0.601 nan 8.190 nan 0.000 0.472 44 K N 5.177 125.601 120.400 0.040 0.000 2.211 44 K HA 0.687 4.995 4.320 -0.020 0.000 0.275 44 K C -1.235 175.422 176.600 0.095 0.000 1.024 44 K CA -0.313 56.016 56.287 0.071 0.000 0.887 44 K CB 1.390 33.927 32.500 0.062 0.000 1.084 44 K HN 0.316 nan 8.250 nan 0.000 0.463 45 L N 5.200 126.502 121.223 0.132 0.000 2.346 45 L HA 0.559 4.887 4.340 -0.020 0.000 0.274 45 L C -2.391 174.580 176.870 0.168 0.000 1.007 45 L CA -2.317 52.609 54.840 0.144 0.000 0.818 45 L CB 1.480 43.636 42.059 0.161 0.000 1.284 45 L HN 0.698 nan 8.230 nan 0.000 0.424 46 P HA 0.396 nan 4.420 nan 0.000 0.269 46 P C -0.557 176.956 177.300 0.356 0.000 1.209 46 P CA -0.341 62.881 63.100 0.204 0.000 0.776 46 P CB 0.709 32.500 31.700 0.153 0.000 0.876 47 G N 2.203 111.196 108.800 0.322 0.000 2.354 47 G HA2 0.466 4.414 3.960 -0.020 0.000 0.285 47 G HA3 0.466 4.414 3.960 -0.020 0.000 0.285 47 G C -0.987 174.011 174.900 0.163 0.000 1.390 47 G CA -0.649 44.694 45.100 0.405 0.000 1.231 47 G HN 0.443 nan 8.290 nan 0.000 0.603 48 M N 0.569 120.266 119.600 0.163 0.000 4.035 48 M HA -0.236 4.232 4.480 -0.020 0.000 0.157 48 M C 1.493 177.802 176.300 0.016 0.000 1.531 48 M CA 0.700 55.986 55.300 -0.023 0.000 1.094 48 M CB -0.493 31.958 32.600 -0.248 0.000 1.345 48 M HN 1.152 nan 8.290 nan 0.000 0.204 49 A N 2.759 125.561 122.820 -0.030 0.000 2.272 49 A HA -0.006 4.302 4.320 -0.020 0.000 0.213 49 A C 0.760 178.257 177.584 -0.145 0.000 1.183 49 A CA 1.222 53.192 52.037 -0.112 0.000 0.719 49 A CB -0.335 18.533 19.000 -0.220 0.000 0.771 49 A HN 0.669 nan 8.150 nan 0.000 0.484 50 F N 0.319 120.276 119.950 0.012 0.000 2.928 50 F HA 0.349 4.865 4.527 -0.019 0.000 0.337 50 F C -0.498 175.301 175.800 -0.002 0.000 1.259 50 F CA -1.505 56.498 58.000 0.004 0.000 1.267 50 F CB 0.079 39.077 39.000 -0.003 0.000 0.986 50 F HN 0.025 nan 8.300 nan 0.000 0.507 51 D N -0.380 120.121 120.400 0.170 0.000 2.523 51 D HA 0.266 4.894 4.640 -0.020 0.000 0.236 51 D C -0.304 176.046 176.300 0.085 0.000 1.094 51 D CA -0.597 53.461 54.000 0.097 0.000 0.942 51 D CB 1.631 42.462 40.800 0.052 0.000 1.447 51 D HN -0.301 nan 8.370 nan 0.000 0.479 52 K N 2.056 122.490 120.400 0.057 0.000 2.379 52 K HA 0.266 4.574 4.320 -0.020 0.000 0.284 52 K C -2.017 174.613 176.600 0.052 0.000 1.044 52 K CA -1.103 55.212 56.287 0.046 0.000 0.974 52 K CB 0.331 32.844 32.500 0.022 0.000 0.962 52 K HN 0.315 nan 8.250 nan 0.000 0.474 53 P HA 0.069 nan 4.420 nan 0.000 0.272 53 P C -0.783 176.535 177.300 0.030 0.000 1.240 53 P CA -0.350 62.796 63.100 0.076 0.000 0.791 53 P CB 0.499 32.243 31.700 0.073 0.000 0.978 54 N N -0.670 118.057 118.700 0.045 0.000 2.514 54 N HA 0.368 5.096 4.740 -0.020 0.000 0.277 54 N C -0.693 174.706 175.510 -0.187 0.000 1.126 54 N CA -0.524 52.474 53.050 -0.087 0.000 0.978 54 N CB 0.685 39.188 38.487 0.027 0.000 1.106 54 N HN 0.105 nan 8.380 nan 0.000 0.461 55 V N 1.894 121.501 119.914 -0.511 0.000 2.709 55 V HA 0.500 4.608 4.120 -0.020 0.000 0.308 55 V C -1.216 174.446 176.094 -0.720 0.000 1.062 55 V CA -0.800 61.267 62.300 -0.389 0.000 0.901 55 V CB 0.827 32.539 31.823 -0.184 0.000 1.003 55 V HN 0.568 nan 8.190 nan 0.000 0.425 56 Y N 0.619 120.862 120.300 -0.094 0.000 2.504 56 Y HA 0.519 5.056 4.550 -0.020 0.000 0.344 56 Y C 0.188 176.011 175.900 -0.127 0.000 1.023 56 Y CA -1.139 56.896 58.100 -0.109 0.000 1.020 56 Y CB 1.395 39.768 38.460 -0.146 0.000 1.282 56 Y HN 0.513 nan 8.280 nan 0.000 0.454 57 E N 1.833 122.074 120.200 0.069 0.000 2.392 57 E HA 0.076 4.414 4.350 -0.020 0.000 0.264 57 E C -0.654 175.968 176.600 0.036 0.000 1.024 57 E CA -0.062 56.383 56.400 0.074 0.000 0.903 57 E CB 0.507 30.257 29.700 0.084 0.000 0.963 57 E HN 0.459 nan 8.360 nan 0.000 0.432 58 F N 0.480 120.451 119.950 0.036 0.000 2.595 58 F HA 0.135 4.650 4.527 -0.021 0.000 0.359 58 F C 1.867 177.665 175.800 -0.004 0.000 1.147 58 F CA 2.105 60.112 58.000 0.012 0.000 1.341 58 F CB 0.406 39.428 39.000 0.036 0.000 1.104 58 F HN 0.673 nan 8.300 nan 0.000 0.603 59 G N 1.190 110.057 108.800 0.112 0.000 2.213 59 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.226 59 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.226 59 G C 0.304 175.185 174.900 -0.032 0.000 0.992 59 G CA -0.076 45.053 45.100 0.048 0.000 0.632 59 G HN 0.711 nan 8.290 nan 0.000 0.511 60 T N 3.157 117.665 114.554 -0.077 0.000 2.799 60 T HA 0.381 4.719 4.350 -0.020 0.000 0.296 60 T C 0.738 175.309 174.700 -0.214 0.000 0.947 60 T CA 0.123 62.158 62.100 -0.108 0.000 1.141 60 T CB 0.769 69.587 68.868 -0.084 0.000 0.891 60 T HN 0.388 nan 8.240 nan 0.000 0.533 61 K N 2.934 123.250 120.400 -0.140 0.000 2.569 61 K HA -0.081 4.227 4.320 -0.020 0.000 0.280 61 K C 0.552 177.038 176.600 -0.190 0.000 0.984 61 K CA 0.284 56.492 56.287 -0.131 0.000 1.064 61 K CB 0.245 32.716 32.500 -0.047 0.000 0.866 61 K HN 0.597 nan 8.250 nan 0.000 0.492 62 Y N 1.253 121.490 120.300 -0.105 0.000 2.207 62 Y HA -0.264 4.274 4.550 -0.020 0.000 0.287 62 Y C 2.467 178.312 175.900 -0.093 0.000 1.156 62 Y CA 1.717 59.743 58.100 -0.124 0.000 1.182 62 Y CB -0.149 38.248 38.460 -0.105 0.000 0.979 62 Y HN 0.746 nan 8.280 nan 0.000 0.521 63 E N 0.268 120.513 120.200 0.074 0.000 2.106 63 E HA -0.214 4.123 4.350 -0.020 0.000 0.192 63 E C 1.240 177.860 176.600 0.033 0.000 0.984 63 E CA 1.528 57.931 56.400 0.005 0.000 0.806 63 E CB -0.020 29.654 29.700 -0.045 0.000 0.750 63 E HN 0.425 nan 8.360 nan 0.000 0.458 64 D N 0.776 121.175 120.400 -0.002 0.000 2.097 64 D HA -0.128 4.500 4.640 -0.020 0.000 0.197 64 D C 2.135 178.421 176.300 -0.022 0.000 0.984 64 D CA 0.969 54.969 54.000 0.001 0.000 0.826 64 D CB -0.330 40.463 40.800 -0.012 0.000 0.973 64 D HN 0.300 nan 8.370 nan 0.000 0.460 65 I N 0.383 120.855 120.570 -0.164 0.000 2.151 65 I HA -0.346 3.812 4.170 -0.020 0.000 0.243 65 I C 2.385 178.407 176.117 -0.158 0.000 1.080 65 I CA 1.172 62.236 61.300 -0.393 0.000 1.339 65 I CB -0.359 37.200 38.000 -0.735 0.000 1.039 65 I HN 0.005 nan 8.210 nan 0.000 0.409 66 Y N 1.669 121.871 120.300 -0.163 0.000 2.114 66 Y HA -0.327 4.211 4.550 -0.020 0.000 0.282 66 Y C 2.798 178.658 175.900 -0.067 0.000 1.165 66 Y CA 1.865 59.905 58.100 -0.099 0.000 1.148 66 Y CB -0.408 38.016 38.460 -0.060 0.000 0.972 66 Y HN -0.032 nan 8.280 nan 0.000 0.504 67 R N 0.002 120.657 120.500 0.259 0.000 2.073 67 R HA -0.200 4.128 4.340 -0.020 0.000 0.234 67 R C 2.057 178.392 176.300 0.058 0.000 1.134 67 R CA 1.948 58.154 56.100 0.176 0.000 0.952 67 R CB -0.685 29.695 30.300 0.133 0.000 0.850 67 R HN 0.460 nan 8.270 nan 0.000 0.433 68 D N -0.259 120.168 120.400 0.045 0.000 2.158 68 D HA -0.185 4.443 4.640 -0.020 0.000 0.197 68 D C 1.558 177.850 176.300 -0.013 0.000 0.995 68 D CA 1.052 55.085 54.000 0.055 0.000 0.846 68 D CB 0.118 41.018 40.800 0.167 0.000 0.941 68 D HN 0.097 nan 8.370 nan 0.000 0.456 69 L N 0.338 121.484 121.223 -0.129 0.000 2.162 69 L HA 0.107 4.435 4.340 -0.020 0.000 0.205 69 L C 2.203 178.999 176.870 -0.122 0.000 1.086 69 L CA 1.147 55.802 54.840 -0.307 0.000 0.778 69 L CB -0.836 40.859 42.059 -0.606 0.000 0.928 69 L HN 0.102 nan 8.230 nan 0.000 0.446 70 E N -0.398 119.725 120.200 -0.129 0.000 2.038 70 E HA -0.246 4.092 4.350 -0.020 0.000 0.195 70 E C 2.297 178.923 176.600 0.044 0.000 1.000 70 E CA 1.816 58.187 56.400 -0.048 0.000 0.803 70 E CB 0.062 29.753 29.700 -0.014 0.000 0.750 70 E HN 0.542 nan 8.360 nan 0.000 0.448 71 S N 0.477 116.205 115.700 0.047 0.000 2.356 71 S HA -0.208 4.250 4.470 -0.020 0.000 0.223 71 S C 1.900 176.548 174.600 0.080 0.000 1.032 71 S CA 1.293 59.529 58.200 0.060 0.000 1.005 71 S CB -0.343 62.888 63.200 0.052 0.000 0.867 71 S HN 0.176 nan 8.310 nan 0.000 0.449 72 K N 0.825 121.282 120.400 0.095 0.000 2.032 72 K HA -0.051 4.257 4.320 -0.020 0.000 0.209 72 K C 0.039 176.760 176.600 0.201 0.000 1.048 72 K CA 1.568 57.940 56.287 0.143 0.000 0.927 72 K CB -0.107 32.495 32.500 0.169 0.000 0.712 72 K HN 0.418 nan 8.250 nan 0.000 0.441 73 D N -0.980 119.597 120.400 0.296 0.000 2.492 73 D HA 0.034 4.662 4.640 -0.020 0.000 0.229 73 D C 0.060 176.527 176.300 0.279 0.000 1.345 73 D CA -0.088 54.066 54.000 0.255 0.000 0.912 73 D CB 0.432 41.356 40.800 0.206 0.000 1.526 73 D HN -0.084 nan 8.370 nan 0.000 0.505 74 K N 1.552 122.049 120.400 0.161 0.000 2.034 74 K HA -0.209 4.099 4.320 -0.020 0.000 0.214 74 K C 1.412 178.071 176.600 0.099 0.000 1.051 74 K CA 1.352 57.705 56.287 0.110 0.000 0.931 74 K CB 0.242 32.784 32.500 0.069 0.000 0.715 74 K HN 0.216 nan 8.250 nan 0.000 0.446 75 E N -0.062 120.191 120.200 0.088 0.000 2.051 75 E HA -0.196 4.142 4.350 -0.020 0.000 0.192 75 E C 1.860 178.487 176.600 0.046 0.000 0.991 75 E CA 1.232 57.668 56.400 0.059 0.000 0.799 75 E CB -0.301 29.433 29.700 0.057 0.000 0.748 75 E HN 0.413 nan 8.360 nan 0.000 0.449 76 F N 0.016 119.906 119.950 -0.100 0.000 2.171 76 F HA -0.213 4.302 4.527 -0.020 0.000 0.300 76 F C 1.739 177.360 175.800 -0.297 0.000 1.090 76 F CA 1.234 59.088 58.000 -0.243 0.000 1.293 76 F CB -0.214 38.548 39.000 -0.397 0.000 1.013 76 F HN -0.005 nan 8.300 nan 0.000 0.486 77 Y N -0.214 120.006 120.300 -0.134 0.000 2.510 77 Y HA 0.013 4.551 4.550 -0.020 0.000 0.273 77 Y C 2.748 178.526 175.900 -0.203 0.000 1.119 77 Y CA 1.094 59.051 58.100 -0.239 0.000 1.286 77 Y CB -0.924 37.486 38.460 -0.083 0.000 1.061 77 Y HN 0.176 nan 8.280 nan 0.000 0.542 78 T N -2.461 112.079 114.554 -0.023 0.000 2.896 78 T HA -0.163 4.175 4.350 -0.020 0.000 0.263 78 T C 1.836 176.490 174.700 -0.078 0.000 1.050 78 T CA 1.259 63.342 62.100 -0.029 0.000 1.140 78 T CB -0.135 68.731 68.868 -0.003 0.000 0.877 78 T HN 0.142 nan 8.240 nan 0.000 0.457 79 Q N 2.777 122.492 119.800 -0.142 0.000 2.045 79 Q HA -0.136 4.192 4.340 -0.020 0.000 0.206 79 Q C 1.674 177.559 176.000 -0.192 0.000 0.991 79 Q CA 2.165 57.866 55.803 -0.169 0.000 0.851 79 Q CB -0.386 28.218 28.738 -0.222 0.000 0.911 79 Q HN 0.872 nan 8.270 nan 0.000 0.418 80 N N -1.330 117.193 118.700 -0.295 0.000 2.313 80 N HA 0.127 4.855 4.740 -0.020 0.000 0.207 80 N C 0.541 175.990 175.510 -0.101 0.000 1.141 80 N CA 0.702 53.617 53.050 -0.224 0.000 0.830 80 N CB 0.058 38.342 38.487 -0.338 0.000 1.008 80 N HN 0.303 nan 8.380 nan 0.000 0.481 81 G N 0.245 109.007 108.800 -0.063 0.000 2.212 81 G HA2 -0.316 3.632 3.960 -0.020 0.000 0.267 81 G HA3 -0.316 3.632 3.960 -0.020 0.000 0.267 81 G C 0.700 175.632 174.900 0.054 0.000 1.002 81 G CA 0.739 45.848 45.100 0.015 0.000 0.729 81 G HN 0.427 nan 8.290 nan 0.000 0.517 82 L N -0.887 120.352 121.223 0.026 0.000 2.156 82 L HA 0.083 4.411 4.340 -0.020 0.000 0.208 82 L C 2.985 179.854 176.870 -0.002 0.000 1.095 82 L CA 1.067 55.927 54.840 0.034 0.000 0.770 82 L CB -0.383 41.722 42.059 0.077 0.000 0.914 82 L HN 0.369 nan 8.230 nan 0.000 0.439 83 L N -0.822 120.384 121.223 -0.029 0.000 2.093 83 L HA -0.245 4.083 4.340 -0.020 0.000 0.208 83 L C 2.717 179.650 176.870 0.105 0.000 1.085 83 L CA 1.123 55.888 54.840 -0.126 0.000 0.755 83 L CB -0.687 41.236 42.059 -0.226 0.000 0.904 83 L HN 0.430 nan 8.230 nan 0.000 0.435 84 H N 0.169 119.266 119.070 0.046 0.000 2.357 84 H HA -0.201 4.342 4.556 -0.020 0.000 0.301 84 H C 2.208 177.563 175.328 0.045 0.000 1.082 84 H CA 1.646 57.734 56.048 0.066 0.000 1.342 84 H CB 0.078 29.858 29.762 0.030 0.000 1.389 84 H HN 0.279 nan 8.280 nan 0.000 0.511 85 M N 0.461 120.048 119.600 -0.021 0.000 2.229 85 M HA -0.121 4.347 4.480 -0.020 0.000 0.264 85 M C 1.789 178.007 176.300 -0.137 0.000 1.063 85 M CA 1.154 56.402 55.300 -0.087 0.000 1.114 85 M CB -0.047 32.567 32.600 0.025 0.000 1.387 85 M HN 0.280 nan 8.290 nan 0.000 0.420 86 L N 0.093 121.294 121.223 -0.037 0.000 2.109 86 L HA -0.187 4.141 4.340 -0.020 0.000 0.207 86 L C 2.036 178.877 176.870 -0.049 0.000 1.086 86 L CA 1.422 56.272 54.840 0.016 0.000 0.760 86 L CB -0.685 41.478 42.059 0.173 0.000 0.910 86 L HN 0.322 nan 8.230 nan 0.000 0.437 87 D N -0.110 120.285 120.400 -0.008 0.000 2.182 87 D HA -0.240 4.387 4.640 -0.020 0.000 0.201 87 D C 2.366 178.511 176.300 -0.258 0.000 0.986 87 D CA 1.019 54.938 54.000 -0.135 0.000 0.847 87 D CB 0.094 40.858 40.800 -0.060 0.000 0.942 87 D HN -0.033 nan 8.370 nan 0.000 0.467 88 R N 0.134 120.416 120.500 -0.363 0.000 2.093 88 R HA -0.010 4.318 4.340 -0.020 0.000 0.224 88 R C 1.438 177.536 176.300 -0.337 0.000 1.101 88 R CA 0.790 56.680 56.100 -0.349 0.000 0.979 88 R CB -0.405 29.655 30.300 -0.399 0.000 0.877 88 R HN 0.227 nan 8.270 nan 0.000 0.441 89 N N 1.015 119.448 118.700 -0.446 0.000 2.171 89 N HA -0.120 4.608 4.740 -0.020 0.000 0.184 89 N C 1.779 176.874 175.510 -0.692 0.000 1.021 89 N CA 0.687 53.296 53.050 -0.735 0.000 0.854 89 N CB -0.431 37.278 38.487 -1.298 0.000 0.994 89 N HN 0.199 nan 8.380 nan 0.000 0.426 90 R N 1.067 121.286 120.500 -0.469 0.000 2.178 90 R HA -0.116 4.212 4.340 -0.020 0.000 0.257 90 R C 1.535 177.729 176.300 -0.177 0.000 1.163 90 R CA 1.577 57.547 56.100 -0.216 0.000 0.981 90 R CB 0.009 30.203 30.300 -0.177 0.000 0.878 90 R HN 0.271 nan 8.270 nan 0.000 0.454 91 R N -0.843 119.533 120.500 -0.207 0.000 2.299 91 R HA 0.091 4.419 4.340 -0.020 0.000 0.197 91 R C 1.831 178.041 176.300 -0.150 0.000 0.971 91 R CA 0.493 56.502 56.100 -0.152 0.000 1.030 91 R CB 0.228 30.444 30.300 -0.140 0.000 0.932 91 R HN 0.305 nan 8.270 nan 0.000 0.477 92 I N 0.379 120.822 120.570 -0.212 0.000 2.810 92 I HA -0.011 4.147 4.170 -0.020 0.000 0.262 92 I C 0.688 176.706 176.117 -0.165 0.000 1.131 92 I CA 0.536 61.698 61.300 -0.229 0.000 1.453 92 I CB 0.437 38.202 38.000 -0.391 0.000 1.161 92 I HN -0.013 nan 8.210 nan 0.000 0.444 93 K N 0.307 120.634 120.400 -0.123 0.000 2.579 93 K HA 0.235 4.543 4.320 -0.020 0.000 0.284 93 K C -0.153 176.511 176.600 0.107 0.000 0.990 93 K CA -0.664 55.624 56.287 0.001 0.000 0.880 93 K CB 2.275 34.788 32.500 0.021 0.000 1.488 93 K HN -0.245 nan 8.250 nan 0.000 0.425 94 K N 0.220 120.682 120.400 0.104 0.000 2.026 94 K HA -0.092 4.216 4.320 -0.020 0.000 0.208 94 K C 0.473 177.165 176.600 0.154 0.000 1.048 94 K CA 2.121 58.471 56.287 0.105 0.000 0.929 94 K CB -0.174 32.356 32.500 0.050 0.000 0.713 94 K HN 0.734 nan 8.250 nan 0.000 0.439 95 C N -2.298 117.051 119.300 0.082 0.000 3.241 95 C HA 0.630 5.078 4.460 -0.020 0.000 0.312 95 C C -2.965 171.872 174.990 -0.256 0.000 1.350 95 C CA -2.614 56.254 59.018 -0.251 0.000 1.415 95 C CB 1.419 29.067 27.740 -0.154 0.000 1.770 95 C HN 0.086 nan 8.230 nan 0.000 0.466 96 P HA 0.373 nan 4.420 nan 0.000 0.271 96 P C -0.837 176.595 177.300 0.220 0.000 1.218 96 P CA 0.496 63.517 63.100 -0.132 0.000 0.780 96 P CB 0.392 31.887 31.700 -0.341 0.000 0.901 97 E N 1.623 122.059 120.200 0.393 0.000 2.222 97 E HA 0.379 4.717 4.350 -0.020 0.000 0.267 97 E C -0.448 176.344 176.600 0.321 0.000 0.884 97 E CA -0.962 55.687 56.400 0.416 0.000 0.764 97 E CB 2.257 32.140 29.700 0.305 0.000 1.169 97 E HN 0.289 nan 8.360 nan 0.000 0.413 98 R N 1.930 122.321 120.500 -0.182 0.000 2.340 98 R HA 0.107 4.435 4.340 -0.020 0.000 0.300 98 R C 0.520 176.688 176.300 -0.220 0.000 1.069 98 R CA -0.108 55.541 56.100 -0.753 0.000 0.984 98 R CB 0.382 30.082 30.300 -0.999 0.000 1.003 98 R HN 0.603 nan 8.270 nan 0.000 0.459 99 F N 3.048 122.814 119.950 -0.307 0.000 2.186 99 F HA -0.127 4.389 4.527 -0.019 0.000 0.299 99 F C 1.249 176.755 175.800 -0.491 0.000 1.090 99 F CA 1.449 59.213 58.000 -0.393 0.000 1.307 99 F CB 0.352 39.168 39.000 -0.307 0.000 1.019 99 F HN 0.586 nan 8.300 nan 0.000 0.489 100 Q N 0.044 119.487 119.800 -0.595 0.000 2.431 100 Q HA -0.008 4.320 4.340 -0.020 0.000 0.210 100 Q C 0.372 176.126 176.000 -0.410 0.000 0.958 100 Q CA 0.640 55.935 55.803 -0.846 0.000 0.957 100 Q CB -0.134 28.306 28.738 -0.495 0.000 1.007 100 Q HN 0.367 nan 8.270 nan 0.000 0.511 101 D N -1.631 118.554 120.400 -0.359 0.000 2.520 101 D HA 0.032 4.660 4.640 -0.020 0.000 0.223 101 D C -0.100 176.099 176.300 -0.169 0.000 1.186 101 D CA 0.174 54.065 54.000 -0.183 0.000 0.821 101 D CB 0.657 41.388 40.800 -0.116 0.000 1.072 101 D HN 0.023 nan 8.370 nan 0.000 0.518 102 T N 0.197 114.570 114.554 -0.302 0.000 2.910 102 T HA 0.149 4.486 4.350 -0.020 0.000 0.293 102 T C 0.927 175.508 174.700 -0.198 0.000 1.015 102 T CA -0.054 61.914 62.100 -0.221 0.000 1.094 102 T CB 0.898 69.533 68.868 -0.389 0.000 0.968 102 T HN -0.304 nan 8.240 nan 0.000 0.521 103 K N 2.396 122.723 120.400 -0.122 0.000 2.374 103 K HA 0.222 4.530 4.320 -0.020 0.000 0.202 103 K C 0.413 176.894 176.600 -0.198 0.000 1.040 103 K CA -0.063 56.143 56.287 -0.135 0.000 1.085 103 K CB 0.553 32.997 32.500 -0.093 0.000 0.873 103 K HN 0.631 nan 8.250 nan 0.000 0.539 104 E N 1.507 121.583 120.200 -0.206 0.000 2.410 104 E HA 0.096 4.433 4.350 -0.020 0.000 0.255 104 E C 0.008 176.214 176.600 -0.657 0.000 1.194 104 E CA 0.271 56.449 56.400 -0.370 0.000 0.955 104 E CB 0.717 30.253 29.700 -0.274 0.000 0.988 104 E HN 0.065 nan 8.360 nan 0.000 0.461 105 Q N 0.312 119.551 119.800 -0.935 0.000 2.389 105 Q HA 0.532 4.860 4.340 -0.020 0.000 0.277 105 Q C -1.116 174.350 176.000 -0.891 0.000 1.082 105 Q CA -0.549 54.639 55.803 -1.023 0.000 0.810 105 Q CB 1.650 29.749 28.738 -1.065 0.000 1.374 105 Q HN 0.303 nan 8.270 nan 0.000 0.422 106 F N -0.520 119.568 119.950 0.230 0.000 2.629 106 F HA 0.353 4.869 4.527 -0.019 0.000 0.316 106 F C 0.810 176.762 175.800 0.253 0.000 1.081 106 F CA -0.884 57.250 58.000 0.224 0.000 0.954 106 F CB 1.196 40.328 39.000 0.219 0.000 1.337 106 F HN 0.444 nan 8.300 nan 0.000 0.474 107 D N 0.551 121.162 120.400 0.353 0.000 2.271 107 D HA 0.185 4.813 4.640 -0.020 0.000 0.206 107 D C 0.156 176.577 176.300 0.202 0.000 0.967 107 D CA 1.489 55.624 54.000 0.225 0.000 0.867 107 D CB 0.995 41.904 40.800 0.180 0.000 0.960 107 D HN 0.208 nan 8.370 nan 0.000 0.509 108 I N 1.307 122.001 120.570 0.206 0.000 2.586 108 I HA 0.262 4.420 4.170 -0.020 0.000 0.288 108 I C -1.017 175.124 176.117 0.041 0.000 1.147 108 I CA -0.538 60.835 61.300 0.121 0.000 1.047 108 I CB 2.606 40.642 38.000 0.061 0.000 1.244 108 I HN -0.319 nan 8.210 nan 0.000 0.429 109 I N 6.672 127.244 120.570 0.003 0.000 2.355 109 I HA 0.386 4.544 4.170 -0.020 0.000 0.288 109 I C -0.406 175.653 176.117 -0.096 0.000 0.999 109 I CA -0.856 60.373 61.300 -0.119 0.000 1.163 109 I CB 1.760 39.678 38.000 -0.138 0.000 1.316 109 I HN 0.151 nan 8.210 nan 0.000 0.454 110 V N 5.213 125.055 119.914 -0.120 0.000 2.394 110 V HA 0.422 4.530 4.120 -0.020 0.000 0.282 110 V C 0.391 176.439 176.094 -0.077 0.000 1.031 110 V CA -0.435 61.816 62.300 -0.081 0.000 0.881 110 V CB 1.643 33.407 31.823 -0.098 0.000 0.982 110 V HN 0.848 nan 8.190 nan 0.000 0.451 111 T N 1.174 115.714 114.554 -0.024 0.000 2.925 111 T HA 0.537 4.875 4.350 -0.020 0.000 0.285 111 T C 0.622 175.323 174.700 0.001 0.000 1.021 111 T CA -0.284 61.809 62.100 -0.011 0.000 1.042 111 T CB 1.803 70.708 68.868 0.062 0.000 1.037 111 T HN 0.560 nan 8.240 nan 0.000 0.481 112 V N -1.893 118.023 119.914 0.003 0.000 3.621 112 V HA 0.395 4.503 4.120 -0.020 0.000 0.285 112 V C 0.160 176.260 176.094 0.009 0.000 1.346 112 V CA 0.233 62.534 62.300 0.002 0.000 1.104 112 V CB -1.568 30.259 31.823 0.006 0.000 0.913 112 V HN 1.111 nan 8.190 nan 0.000 0.432 113 E N -1.608 118.606 120.200 0.023 0.000 2.388 113 E HA 0.328 4.666 4.350 -0.020 0.000 0.280 113 E C -0.129 176.504 176.600 0.054 0.000 1.019 113 E CA -0.593 55.822 56.400 0.024 0.000 0.806 113 E CB 0.830 30.546 29.700 0.027 0.000 1.246 113 E HN -0.020 nan 8.360 nan 0.000 0.443 114 E N 0.743 120.968 120.200 0.041 0.000 2.114 114 E HA -0.252 4.086 4.350 -0.020 0.000 0.199 114 E C 1.636 178.316 176.600 0.133 0.000 1.008 114 E CA 1.708 58.160 56.400 0.085 0.000 0.810 114 E CB -0.019 29.709 29.700 0.046 0.000 0.739 114 E HN 0.404 nan 8.360 nan 0.000 0.456 115 R N 0.233 120.781 120.500 0.081 0.000 2.080 115 R HA -0.150 4.178 4.340 -0.020 0.000 0.236 115 R C 2.485 178.820 176.300 0.058 0.000 1.137 115 R CA 1.456 57.596 56.100 0.067 0.000 0.943 115 R CB -0.744 29.587 30.300 0.052 0.000 0.846 115 R HN 0.114 nan 8.270 nan 0.000 0.431 116 V N 0.496 120.442 119.914 0.054 0.000 2.407 116 V HA -0.260 3.848 4.120 -0.020 0.000 0.248 116 V C 2.074 178.167 176.094 -0.002 0.000 1.055 116 V CA 1.661 63.970 62.300 0.015 0.000 1.049 116 V CB -0.694 31.135 31.823 0.010 0.000 0.662 116 V HN 0.299 nan 8.190 nan 0.000 0.455 117 Y N 1.369 121.632 120.300 -0.061 0.000 2.207 117 Y HA -0.260 4.280 4.550 -0.017 0.000 0.287 117 Y C 2.286 178.155 175.900 -0.052 0.000 1.156 117 Y CA 2.048 60.107 58.100 -0.069 0.000 1.182 117 Y CB -0.253 38.180 38.460 -0.045 0.000 0.979 117 Y HN 0.320 nan 8.280 nan 0.000 0.521 118 D N -0.141 120.244 120.400 -0.025 0.000 2.084 118 D HA -0.148 4.480 4.640 -0.020 0.000 0.196 118 D C 2.192 178.428 176.300 -0.106 0.000 0.985 118 D CA 1.117 55.066 54.000 -0.086 0.000 0.826 118 D CB -0.375 40.441 40.800 0.027 0.000 0.978 118 D HN 0.267 nan 8.370 nan 0.000 0.456 119 L N 0.805 121.996 121.223 -0.053 0.000 1.990 119 L HA -0.166 4.162 4.340 -0.020 0.000 0.213 119 L C 2.620 179.475 176.870 -0.025 0.000 1.072 119 L CA 1.086 55.913 54.840 -0.022 0.000 0.755 119 L CB -1.199 40.857 42.059 -0.005 0.000 0.889 119 L HN -0.043 nan 8.230 nan 0.000 0.432 120 V N -1.132 118.702 119.914 -0.133 0.000 2.287 120 V HA -0.305 3.803 4.120 -0.020 0.000 0.248 120 V C 2.536 178.589 176.094 -0.068 0.000 1.053 120 V CA 1.611 63.809 62.300 -0.170 0.000 1.027 120 V CB -0.395 31.131 31.823 -0.496 0.000 0.646 120 V HN 0.249 nan 8.190 nan 0.000 0.447 121 V N -0.932 118.841 119.914 -0.235 0.000 2.332 121 V HA -0.346 3.761 4.120 -0.020 0.000 0.248 121 V C 2.384 178.425 176.094 -0.089 0.000 1.055 121 V CA 2.300 64.465 62.300 -0.226 0.000 1.038 121 V CB -0.531 31.054 31.823 -0.396 0.000 0.651 121 V HN 0.440 nan 8.190 nan 0.000 0.450 122 M N -0.579 118.988 119.600 -0.055 0.000 2.084 122 M HA -0.230 4.238 4.480 -0.020 0.000 0.259 122 M C 2.398 178.723 176.300 0.042 0.000 1.072 122 M CA 2.388 57.686 55.300 -0.003 0.000 1.107 122 M CB -1.039 31.570 32.600 0.015 0.000 1.299 122 M HN 0.527 nan 8.290 nan 0.000 0.413 123 H N 0.187 119.263 119.070 0.009 0.000 2.489 123 H HA -0.127 4.417 4.556 -0.020 0.000 0.295 123 H C 1.669 177.015 175.328 0.029 0.000 1.082 123 H CA 1.595 57.663 56.048 0.033 0.000 1.295 123 H CB -0.067 29.745 29.762 0.083 0.000 1.380 123 H HN 0.435 nan 8.280 nan 0.000 0.548 124 M N -0.218 119.425 119.600 0.072 0.000 2.435 124 M HA -0.012 4.456 4.480 -0.020 0.000 0.265 124 M C 2.078 178.335 176.300 -0.072 0.000 1.104 124 M CA 0.783 56.077 55.300 -0.010 0.000 1.140 124 M CB 0.093 32.719 32.600 0.043 0.000 1.372 124 M HN 0.206 nan 8.290 nan 0.000 0.456 125 E N 0.626 120.792 120.200 -0.056 0.000 2.107 125 E HA -0.137 4.201 4.350 -0.020 0.000 0.191 125 E C 2.052 178.615 176.600 -0.062 0.000 0.982 125 E CA 1.592 57.965 56.400 -0.045 0.000 0.809 125 E CB -0.002 29.677 29.700 -0.034 0.000 0.756 125 E HN 0.441 nan 8.360 nan 0.000 0.459 126 S N -0.167 115.479 115.700 -0.090 0.000 2.507 126 S HA -0.072 4.386 4.470 -0.020 0.000 0.235 126 S C 1.043 175.559 174.600 -0.139 0.000 0.988 126 S CA 0.364 58.503 58.200 -0.103 0.000 0.944 126 S CB 0.028 63.166 63.200 -0.104 0.000 0.762 126 S HN -0.042 nan 8.310 nan 0.000 0.526 127 M N 0.837 120.330 119.600 -0.177 0.000 2.474 127 M HA 0.696 5.164 4.480 -0.020 0.000 0.238 127 M C 0.111 176.373 176.300 -0.064 0.000 1.111 127 M CA -0.535 54.679 55.300 -0.143 0.000 1.025 127 M CB 0.162 32.655 32.600 -0.178 0.000 1.348 127 M HN 0.181 nan 8.290 nan 0.000 0.579 128 E N -0.832 119.348 120.200 -0.032 0.000 2.374 128 E HA 0.459 4.797 4.350 -0.020 0.000 0.281 128 E C -1.904 174.704 176.600 0.013 0.000 1.170 128 E CA -0.212 56.189 56.400 0.002 0.000 0.919 128 E CB 1.151 30.846 29.700 -0.009 0.000 1.218 128 E HN 0.589 nan 8.360 nan 0.000 0.425 129 S N -0.215 115.504 115.700 0.032 0.000 2.611 129 S HA 0.362 4.820 4.470 -0.020 0.000 0.270 129 S C -0.981 173.638 174.600 0.031 0.000 1.131 129 S CA 0.037 58.253 58.200 0.027 0.000 0.826 129 S CB 0.785 64.005 63.200 0.034 0.000 1.095 129 S HN 0.723 nan 8.310 nan 0.000 0.461 130 V N 1.321 121.244 119.914 0.016 0.000 3.067 130 V HA 0.505 4.613 4.120 -0.020 0.000 0.388 130 V C 0.328 176.435 176.094 0.021 0.000 1.330 130 V CA 0.069 62.375 62.300 0.010 0.000 1.501 130 V CB -0.401 31.420 31.823 -0.004 0.000 1.382 130 V HN 0.668 nan 8.190 nan 0.000 0.532 131 D N 1.594 122.023 120.400 0.048 0.000 2.216 131 D HA -0.017 4.611 4.640 -0.020 0.000 0.208 131 D C 1.530 177.879 176.300 0.081 0.000 0.960 131 D CA 1.226 55.262 54.000 0.061 0.000 0.861 131 D CB -0.134 40.716 40.800 0.083 0.000 0.985 131 D HN 0.606 nan 8.370 nan 0.000 0.493 132 N N 0.983 119.747 118.700 0.105 0.000 2.681 132 N HA -0.230 4.498 4.740 -0.020 0.000 0.250 132 N C -0.625 175.033 175.510 0.247 0.000 1.133 132 N CA 0.541 53.666 53.050 0.125 0.000 0.732 132 N CB -1.108 37.382 38.487 0.005 0.000 1.107 132 N HN 0.378 nan 8.380 nan 0.000 0.559 133 R N -0.793 119.849 120.500 0.236 0.000 2.298 133 R HA 0.567 4.895 4.340 -0.020 0.000 0.310 133 R C -2.599 173.818 176.300 0.194 0.000 1.068 133 R CA -1.527 54.700 56.100 0.212 0.000 0.957 133 R CB 0.792 31.189 30.300 0.162 0.000 1.003 133 R HN 0.056 nan 8.270 nan 0.000 0.454 134 P HA 0.056 nan 4.420 nan 0.000 0.278 134 P C -1.035 176.053 177.300 -0.353 0.000 1.238 134 P CA -0.650 62.230 63.100 -0.367 0.000 0.794 134 P CB 1.461 32.931 31.700 -0.384 0.000 0.955 135 V N 3.399 122.989 119.914 -0.540 0.000 2.656 135 V HA 0.402 4.510 4.120 -0.020 0.000 0.307 135 V C -1.241 174.602 176.094 -0.418 0.000 1.051 135 V CA -0.656 61.416 62.300 -0.380 0.000 0.893 135 V CB 1.243 32.845 31.823 -0.369 0.000 0.999 135 V HN 0.512 nan 8.190 nan 0.000 0.426 136 H N 4.443 123.490 119.070 -0.037 0.000 2.594 136 H HA 0.561 5.105 4.556 -0.019 0.000 0.304 136 H C -0.292 175.058 175.328 0.036 0.000 1.068 136 H CA -0.505 55.563 56.048 0.034 0.000 1.308 136 H CB 1.646 31.483 29.762 0.125 0.000 1.409 136 H HN 0.553 nan 8.280 nan 0.000 0.460 137 V N 6.319 126.317 119.914 0.139 0.000 2.383 137 V HA 0.207 4.315 4.120 -0.020 0.000 0.275 137 V C -0.075 176.172 176.094 0.254 0.000 1.036 137 V CA -0.465 61.898 62.300 0.105 0.000 0.889 137 V CB 0.789 32.593 31.823 -0.032 0.000 0.985 137 V HN 0.597 nan 8.190 nan 0.000 0.459 138 L N 4.274 125.604 121.223 0.179 0.000 2.365 138 L HA 0.575 4.903 4.340 -0.020 0.000 0.273 138 L C -0.496 176.414 176.870 0.068 0.000 1.000 138 L CA -0.630 54.284 54.840 0.123 0.000 0.819 138 L CB 2.174 44.239 42.059 0.009 0.000 1.284 138 L HN 0.570 nan 8.230 nan 0.000 0.418 139 N N 1.379 120.046 118.700 -0.054 0.000 2.408 139 N HA 0.555 5.283 4.740 -0.020 0.000 0.280 139 N C -1.431 174.026 175.510 -0.089 0.000 1.002 139 N CA -0.333 52.648 53.050 -0.115 0.000 0.907 139 N CB 1.843 40.091 38.487 -0.399 0.000 1.161 139 N HN 0.274 nan 8.380 nan 0.000 0.488 140 V N 3.094 122.979 119.914 -0.048 0.000 2.398 140 V HA 0.243 4.351 4.120 -0.020 0.000 0.282 140 V C -0.560 175.524 176.094 -0.018 0.000 1.014 140 V CA -1.009 61.279 62.300 -0.020 0.000 0.838 140 V CB 1.113 32.932 31.823 -0.007 0.000 1.018 140 V HN 0.694 nan 8.190 nan 0.000 0.432 141 D N 2.803 123.190 120.400 -0.022 0.000 2.506 141 D HA 0.247 4.875 4.640 -0.020 0.000 0.234 141 D C -0.060 176.237 176.300 -0.006 0.000 1.143 141 D CA 0.790 54.781 54.000 -0.015 0.000 0.871 141 D CB 2.212 43.001 40.800 -0.018 0.000 1.190 141 D HN 0.488 nan 8.370 nan 0.000 0.459 142 V N 1.418 121.330 119.914 -0.002 0.000 2.891 142 V HA 0.269 4.377 4.120 -0.020 0.000 0.304 142 V C -0.870 175.227 176.094 0.005 0.000 1.171 142 V CA -0.777 61.522 62.300 -0.000 0.000 0.943 142 V CB 1.976 33.798 31.823 -0.002 0.000 1.037 142 V HN 0.234 nan 8.190 nan 0.000 0.427 143 V N 4.238 124.154 119.914 0.003 0.000 2.614 143 V HA 0.261 4.369 4.120 -0.020 0.000 0.291 143 V C 0.733 176.835 176.094 0.013 0.000 1.049 143 V CA 0.115 62.419 62.300 0.007 0.000 1.038 143 V CB 1.258 33.082 31.823 0.002 0.000 0.980 143 V HN 1.028 nan 8.190 nan 0.000 0.481 144 D N 4.029 124.439 120.400 0.018 0.000 2.767 144 D HA 0.077 4.704 4.640 -0.020 0.000 0.231 144 D C 0.056 176.369 176.300 0.022 0.000 1.105 144 D CA -0.018 53.997 54.000 0.025 0.000 1.024 144 D CB -0.656 40.163 40.800 0.032 0.000 1.123 144 D HN 0.838 nan 8.370 nan 0.000 0.470 145 N N -1.781 116.930 118.700 0.018 0.000 2.321 145 N HA 0.496 5.223 4.740 -0.020 0.000 0.290 145 N C 0.627 176.151 175.510 0.022 0.000 1.212 145 N CA -0.692 52.368 53.050 0.017 0.000 0.767 145 N CB 1.192 39.684 38.487 0.007 0.000 1.494 145 N HN -0.171 nan 8.380 nan 0.000 0.479 146 A N 0.037 122.872 122.820 0.025 0.000 1.972 146 A HA -0.224 4.083 4.320 -0.020 0.000 0.219 146 A C 1.840 179.445 177.584 0.036 0.000 1.169 146 A CA 1.825 53.884 52.037 0.037 0.000 0.635 146 A CB -0.947 18.079 19.000 0.044 0.000 0.810 146 A HN 0.918 nan 8.150 nan 0.000 0.446 147 E N -0.666 119.547 120.200 0.022 0.000 2.072 147 E HA -0.205 4.132 4.350 -0.020 0.000 0.190 147 E C 1.547 178.157 176.600 0.017 0.000 0.982 147 E CA 1.125 57.536 56.400 0.019 0.000 0.803 147 E CB -0.247 29.456 29.700 0.004 0.000 0.755 147 E HN 0.534 nan 8.360 nan 0.000 0.453 148 D N -0.185 120.222 120.400 0.011 0.000 2.224 148 D HA -0.045 4.583 4.640 -0.020 0.000 0.205 148 D C 1.782 178.088 176.300 0.010 0.000 0.965 148 D CA 0.940 54.943 54.000 0.005 0.000 0.852 148 D CB 0.211 41.011 40.800 0.001 0.000 0.947 148 D HN 0.305 nan 8.370 nan 0.000 0.494 149 A N 0.955 123.786 122.820 0.019 0.000 1.873 149 A HA -0.138 4.170 4.320 -0.020 0.000 0.215 149 A C 2.115 179.710 177.584 0.018 0.000 1.186 149 A CA 0.685 52.733 52.037 0.019 0.000 0.616 149 A CB -0.738 18.280 19.000 0.030 0.000 0.823 149 A HN 0.257 nan 8.150 nan 0.000 0.442 150 L N -0.302 120.950 121.223 0.047 0.000 1.997 150 L HA -0.228 4.100 4.340 -0.020 0.000 0.216 150 L C 2.458 179.387 176.870 0.098 0.000 1.074 150 L CA 2.290 57.181 54.840 0.085 0.000 0.763 150 L CB -0.683 41.454 42.059 0.129 0.000 0.890 150 L HN 0.373 nan 8.230 nan 0.000 0.434 151 M N -1.313 118.333 119.600 0.076 0.000 2.229 151 M HA -0.039 4.429 4.480 -0.020 0.000 0.264 151 M C 2.280 178.604 176.300 0.040 0.000 1.063 151 M CA 1.399 56.736 55.300 0.062 0.000 1.114 151 M CB -2.166 30.420 32.600 -0.024 0.000 1.387 151 M HN 0.383 nan 8.290 nan 0.000 0.420 152 G N 0.371 109.169 108.800 -0.002 0.000 2.422 152 G HA2 -0.062 3.885 3.960 -0.020 0.000 0.218 152 G HA3 -0.062 3.885 3.960 -0.020 0.000 0.218 152 G C 1.714 176.560 174.900 -0.091 0.000 1.146 152 G CA 1.166 46.251 45.100 -0.025 0.000 0.769 152 G HN 0.537 nan 8.290 nan 0.000 0.547 153 A N 0.361 123.066 122.820 -0.192 0.000 1.940 153 A HA 0.084 4.392 4.320 -0.020 0.000 0.219 153 A C 2.143 179.315 177.584 -0.687 0.000 1.176 153 A CA 1.322 53.092 52.037 -0.444 0.000 0.631 153 A CB -0.549 18.086 19.000 -0.608 0.000 0.814 153 A HN 0.296 nan 8.150 nan 0.000 0.446 154 F N 0.031 119.563 119.950 -0.698 0.000 2.046 154 F HA -0.225 4.293 4.527 -0.015 0.000 0.297 154 F C 2.538 178.233 175.800 -0.176 0.000 1.123 154 F CA 2.061 59.785 58.000 -0.460 0.000 1.199 154 F CB -0.637 38.221 39.000 -0.237 0.000 0.972 154 F HN 0.044 nan 8.300 nan 0.000 0.474 155 V N 0.592 120.573 119.914 0.112 0.000 2.233 155 V HA -0.344 3.764 4.120 -0.020 0.000 0.247 155 V C 2.285 178.445 176.094 0.109 0.000 1.050 155 V CA 2.120 64.512 62.300 0.153 0.000 1.010 155 V CB -0.759 31.139 31.823 0.126 0.000 0.637 155 V HN 0.305 nan 8.190 nan 0.000 0.444 156 I N 0.255 120.816 120.570 -0.014 0.000 2.151 156 I HA -0.300 3.858 4.170 -0.020 0.000 0.243 156 I C 2.477 178.509 176.117 -0.142 0.000 1.080 156 I CA 2.189 63.430 61.300 -0.097 0.000 1.339 156 I CB -0.756 37.175 38.000 -0.116 0.000 1.039 156 I HN 0.333 nan 8.210 nan 0.000 0.409 157 T N -0.579 113.897 114.554 -0.131 0.000 3.007 157 T HA -0.169 4.169 4.350 -0.020 0.000 0.270 157 T C 1.477 176.154 174.700 -0.038 0.000 1.107 157 T CA 1.369 63.410 62.100 -0.099 0.000 1.118 157 T CB -0.269 68.649 68.868 0.083 0.000 0.889 157 T HN 0.367 nan 8.240 nan 0.000 0.506 158 D N 0.516 120.936 120.400 0.033 0.000 2.240 158 D HA 0.084 4.712 4.640 -0.020 0.000 0.206 158 D C 1.981 178.305 176.300 0.040 0.000 0.963 158 D CA 0.432 54.506 54.000 0.123 0.000 0.863 158 D CB -0.190 40.760 40.800 0.250 0.000 0.973 158 D HN 0.269 nan 8.370 nan 0.000 0.501 159 M N -0.141 119.359 119.600 -0.166 0.000 2.077 159 M HA -0.139 4.329 4.480 -0.020 0.000 0.261 159 M C 1.667 177.756 176.300 -0.350 0.000 1.070 159 M CA 1.143 56.093 55.300 -0.584 0.000 1.125 159 M CB 0.034 32.114 32.600 -0.868 0.000 1.339 159 M HN -0.022 nan 8.290 nan 0.000 0.409 160 I N 0.748 121.134 120.570 -0.305 0.000 2.179 160 I HA -0.297 3.860 4.170 -0.020 0.000 0.242 160 I C 2.053 178.062 176.117 -0.180 0.000 1.088 160 I CA 1.578 62.692 61.300 -0.310 0.000 1.357 160 I CB -2.078 35.604 38.000 -0.530 0.000 1.051 160 I HN 0.433 nan 8.210 nan 0.000 0.409 161 N N 0.878 119.510 118.700 -0.113 0.000 2.322 161 N HA -0.238 4.490 4.740 -0.020 0.000 0.189 161 N C 1.790 177.362 175.510 0.104 0.000 1.012 161 N CA 1.260 54.396 53.050 0.144 0.000 0.880 161 N CB -0.179 38.410 38.487 0.170 0.000 0.967 161 N HN 0.362 nan 8.380 nan 0.000 0.439 162 M N -1.205 118.408 119.600 0.021 0.000 2.510 162 M HA 0.100 4.568 4.480 -0.020 0.000 0.256 162 M C 0.884 177.182 176.300 -0.003 0.000 1.132 162 M CA 0.621 55.935 55.300 0.023 0.000 1.105 162 M CB 0.196 32.810 32.600 0.023 0.000 1.375 162 M HN 0.193 nan 8.290 nan 0.000 0.477 163 M N -0.634 118.948 119.600 -0.030 0.000 2.516 163 M HA 0.196 4.664 4.480 -0.020 0.000 0.259 163 M C 1.778 178.097 176.300 0.031 0.000 1.146 163 M CA 0.443 55.725 55.300 -0.030 0.000 1.122 163 M CB -0.122 32.427 32.600 -0.084 0.000 1.341 163 M HN 0.347 nan 8.290 nan 0.000 0.478 164 A N 0.899 123.771 122.820 0.087 0.000 2.255 164 A HA -0.013 4.295 4.320 -0.020 0.000 0.206 164 A C 1.747 179.389 177.584 0.096 0.000 1.193 164 A CA 0.775 52.898 52.037 0.144 0.000 0.794 164 A CB -0.482 18.703 19.000 0.309 0.000 0.794 164 A HN 0.431 nan 8.150 nan 0.000 0.481 165 K N -0.491 119.949 120.400 0.067 0.000 2.354 165 K HA 0.140 4.448 4.320 -0.020 0.000 0.194 165 K C 0.626 177.248 176.600 0.037 0.000 1.038 165 K CA 0.063 56.380 56.287 0.050 0.000 1.052 165 K CB 0.352 32.879 32.500 0.045 0.000 0.861 165 K HN 0.274 nan 8.250 nan 0.000 0.535 166 S N 1.388 117.109 115.700 0.035 0.000 2.580 166 S HA 0.062 4.520 4.470 -0.020 0.000 0.274 166 S C 0.731 175.353 174.600 0.037 0.000 1.329 166 S CA -0.341 57.876 58.200 0.029 0.000 1.036 166 S CB 0.729 63.941 63.200 0.020 0.000 0.919 166 S HN 0.362 nan 8.310 nan 0.000 0.515 167 T N 0.267 114.841 114.554 0.034 0.000 3.266 167 T HA 0.365 4.703 4.350 -0.020 0.000 0.278 167 T C -0.339 174.385 174.700 0.039 0.000 1.010 167 T CA -0.449 61.672 62.100 0.036 0.000 0.909 167 T CB -0.095 68.790 68.868 0.030 0.000 1.122 167 T HN 0.510 nan 8.240 nan 0.000 0.536 168 D N 0.197 120.623 120.400 0.043 0.000 4.099 168 D HA 0.054 4.682 4.640 -0.020 0.000 0.262 168 D C 1.092 177.424 176.300 0.055 0.000 1.445 168 D CA -0.432 53.598 54.000 0.049 0.000 0.779 168 D CB -0.394 40.430 40.800 0.041 0.000 1.348 168 D HN 0.148 nan 8.370 nan 0.000 0.803 169 L N 0.274 121.535 121.223 0.063 0.000 2.103 169 L HA -0.199 4.129 4.340 -0.020 0.000 0.215 169 L C 0.995 177.917 176.870 0.085 0.000 1.080 169 L CA 1.893 56.770 54.840 0.062 0.000 0.764 169 L CB -0.122 41.995 42.059 0.096 0.000 0.890 169 L HN 0.272 nan 8.230 nan 0.000 0.435 170 D N -0.292 120.199 120.400 0.150 0.000 2.178 170 D HA -0.146 4.482 4.640 -0.020 0.000 0.201 170 D C 1.554 177.928 176.300 0.125 0.000 0.980 170 D CA 1.011 55.140 54.000 0.215 0.000 0.842 170 D CB 0.058 40.965 40.800 0.178 0.000 0.948 170 D HN 0.476 nan 8.370 nan 0.000 0.472 171 N N 0.174 118.917 118.700 0.073 0.000 2.220 171 N HA -0.021 4.707 4.740 -0.020 0.000 0.195 171 N C 0.476 175.995 175.510 0.015 0.000 1.123 171 N CA 0.220 53.299 53.050 0.049 0.000 0.874 171 N CB 0.709 39.225 38.487 0.049 0.000 0.995 171 N HN 0.079 nan 8.380 nan 0.000 0.498 172 D N 0.571 120.969 120.400 -0.004 0.000 2.388 172 D HA 0.134 4.762 4.640 -0.020 0.000 0.208 172 D C 1.815 178.070 176.300 -0.076 0.000 1.035 172 D CA -0.164 53.820 54.000 -0.026 0.000 0.875 172 D CB 0.750 41.541 40.800 -0.015 0.000 0.984 172 D HN 0.163 nan 8.370 nan 0.000 0.508 173 I N 1.101 121.590 120.570 -0.137 0.000 2.142 173 I HA -0.257 3.901 4.170 -0.020 0.000 0.240 173 I C 1.321 177.279 176.117 -0.264 0.000 1.078 173 I CA 1.478 62.619 61.300 -0.265 0.000 1.343 173 I CB 0.151 37.840 38.000 -0.518 0.000 1.046 173 I HN -0.129 nan 8.210 nan 0.000 0.405 174 D N 0.358 120.631 120.400 -0.212 0.000 2.149 174 D HA -0.290 4.337 4.640 -0.020 0.000 0.194 174 D C 1.918 178.164 176.300 -0.090 0.000 1.001 174 D CA 1.649 55.563 54.000 -0.143 0.000 0.849 174 D CB -0.192 40.588 40.800 -0.034 0.000 0.939 174 D HN 0.421 nan 8.370 nan 0.000 0.449 175 E N 0.475 120.638 120.200 -0.063 0.000 2.216 175 E HA 0.002 4.340 4.350 -0.020 0.000 0.192 175 E C 2.208 178.791 176.600 -0.028 0.000 0.988 175 E CA 0.210 56.592 56.400 -0.031 0.000 0.834 175 E CB -0.139 29.551 29.700 -0.016 0.000 0.772 175 E HN 0.266 nan 8.360 nan 0.000 0.479 176 L N -0.142 121.049 121.223 -0.054 0.000 2.395 176 L HA 0.050 4.378 4.340 -0.020 0.000 0.218 176 L C 1.982 178.841 176.870 -0.019 0.000 1.130 176 L CA 0.349 55.169 54.840 -0.034 0.000 0.826 176 L CB -0.109 41.911 42.059 -0.065 0.000 0.941 176 L HN 0.169 nan 8.230 nan 0.000 0.451 177 I N -0.815 119.714 120.570 -0.069 0.000 2.406 177 I HA -0.212 3.946 4.170 -0.020 0.000 0.249 177 I C 2.434 178.583 176.117 0.054 0.000 1.122 177 I CA 0.871 62.148 61.300 -0.038 0.000 1.431 177 I CB -0.077 37.839 38.000 -0.141 0.000 1.087 177 I HN 0.297 nan 8.210 nan 0.000 0.424 178 Q N 0.595 120.406 119.800 0.017 0.000 1.942 178 Q HA -0.237 4.091 4.340 -0.020 0.000 0.203 178 Q C 2.185 178.210 176.000 0.042 0.000 0.987 178 Q CA 1.439 57.257 55.803 0.025 0.000 0.844 178 Q CB -0.192 28.551 28.738 0.008 0.000 0.911 178 Q HN 0.261 nan 8.270 nan 0.000 0.423 179 E N 0.226 120.452 120.200 0.042 0.000 2.172 179 E HA -0.247 4.091 4.350 -0.020 0.000 0.213 179 E C 1.644 178.287 176.600 0.071 0.000 1.051 179 E CA 1.396 57.825 56.400 0.048 0.000 0.860 179 E CB -0.356 29.377 29.700 0.056 0.000 0.755 179 E HN 0.323 nan 8.360 nan 0.000 0.462 180 F N 1.240 121.167 119.950 -0.039 0.000 2.206 180 F HA -0.064 4.455 4.527 -0.013 0.000 0.298 180 F C 2.194 177.972 175.800 -0.037 0.000 1.090 180 F CA 1.231 59.209 58.000 -0.038 0.000 1.323 180 F CB 0.099 39.070 39.000 -0.048 0.000 1.028 180 F HN -0.012 nan 8.300 nan 0.000 0.492 181 E N -0.128 120.100 120.200 0.047 0.000 2.106 181 E HA -0.255 4.083 4.350 -0.020 0.000 0.192 181 E C 1.960 178.493 176.600 -0.111 0.000 0.984 181 E CA 1.266 57.641 56.400 -0.042 0.000 0.806 181 E CB -0.152 29.563 29.700 0.025 0.000 0.750 181 E HN 0.471 nan 8.360 nan 0.000 0.458 182 E N 1.430 121.582 120.200 -0.080 0.000 2.047 182 E HA -0.191 4.147 4.350 -0.020 0.000 0.191 182 E C 2.027 178.552 176.600 -0.125 0.000 0.987 182 E CA 1.235 57.587 56.400 -0.080 0.000 0.799 182 E CB -0.016 29.656 29.700 -0.047 0.000 0.752 182 E HN 0.026 nan 8.360 nan 0.000 0.449 183 R N -0.574 119.824 120.500 -0.170 0.000 2.075 183 R HA 0.056 4.384 4.340 -0.020 0.000 0.232 183 R C 1.785 177.927 176.300 -0.262 0.000 1.126 183 R CA 1.130 57.115 56.100 -0.192 0.000 0.963 183 R CB 0.119 30.310 30.300 -0.181 0.000 0.858 183 R HN 0.031 nan 8.270 nan 0.000 0.435 184 R N 0.181 120.428 120.500 -0.421 0.000 2.362 184 R HA 0.069 4.397 4.340 -0.020 0.000 0.227 184 R C -0.022 176.128 176.300 -0.250 0.000 0.905 184 R CA -0.021 55.833 56.100 -0.410 0.000 1.067 184 R CB 0.558 30.418 30.300 -0.734 0.000 1.078 184 R HN -0.014 nan 8.270 nan 0.000 0.516 185 K N 0.708 120.990 120.400 -0.196 0.000 3.035 185 K HA -0.197 4.111 4.320 -0.020 0.000 0.262 185 K C -0.378 176.163 176.600 -0.098 0.000 1.024 185 K CA 0.678 56.893 56.287 -0.120 0.000 0.748 185 K CB -1.001 31.442 32.500 -0.095 0.000 1.247 185 K HN 0.175 nan 8.250 nan 0.000 0.482 186 R N -0.948 119.489 120.500 -0.105 0.000 2.892 186 R HA 0.636 4.964 4.340 -0.020 0.000 0.265 186 R C -0.736 175.551 176.300 -0.022 0.000 1.025 186 R CA -1.077 54.991 56.100 -0.053 0.000 0.982 186 R CB 1.926 32.207 30.300 -0.030 0.000 1.185 186 R HN -0.061 nan 8.270 nan 0.000 0.484 187 V N 3.851 123.757 119.914 -0.013 0.000 2.394 187 V HA 0.364 4.471 4.120 -0.020 0.000 0.282 187 V C -0.182 175.906 176.094 -0.011 0.000 1.031 187 V CA -0.532 61.760 62.300 -0.013 0.000 0.881 187 V CB 1.570 33.374 31.823 -0.031 0.000 0.982 187 V HN 0.503 nan 8.190 nan 0.000 0.451 188 I N 6.281 126.853 120.570 0.003 0.000 2.371 188 I HA 0.355 4.513 4.170 -0.020 0.000 0.282 188 I C 0.065 176.146 176.117 -0.060 0.000 1.031 188 I CA -0.289 60.998 61.300 -0.021 0.000 1.180 188 I CB 1.247 39.258 38.000 0.019 0.000 1.336 188 I HN 0.425 nan 8.210 nan 0.000 0.467 189 L N 5.736 126.856 121.223 -0.172 0.000 2.483 189 L HA 0.134 4.462 4.340 -0.020 0.000 0.275 189 L C -0.025 176.821 176.870 -0.041 0.000 1.220 189 L CA 0.341 55.041 54.840 -0.233 0.000 0.833 189 L CB 0.066 41.701 42.059 -0.707 0.000 1.102 189 L HN 0.559 nan 8.230 nan 0.000 0.490 190 H N 1.085 120.142 119.070 -0.022 0.000 3.083 190 H HA 0.466 5.010 4.556 -0.020 0.000 0.339 190 H C -1.411 174.001 175.328 0.140 0.000 1.020 190 H CA -0.500 55.591 56.048 0.071 0.000 1.360 190 H CB 1.457 31.220 29.762 0.001 0.000 1.811 190 H HN 0.541 nan 8.280 nan 0.000 0.493 191 S N 2.998 118.576 115.700 -0.203 0.000 2.607 191 S HA 0.585 5.043 4.470 -0.020 0.000 0.303 191 S C -0.787 173.574 174.600 -0.400 0.000 1.086 191 S CA -0.406 57.620 58.200 -0.291 0.000 0.995 191 S CB 1.722 64.859 63.200 -0.105 0.000 1.084 191 S HN 0.782 nan 8.310 nan 0.000 0.507 192 V N 1.223 120.948 119.914 -0.314 0.000 2.407 192 V HA 0.649 4.757 4.120 -0.020 0.000 0.291 192 V C -0.824 174.994 176.094 -0.460 0.000 1.018 192 V CA -0.614 61.489 62.300 -0.329 0.000 0.842 192 V CB 0.722 32.401 31.823 -0.239 0.000 0.996 192 V HN 0.641 nan 8.190 nan 0.000 0.426 193 L N 4.526 125.423 121.223 -0.543 0.000 2.335 193 L HA 0.722 5.050 4.340 -0.020 0.000 0.268 193 L C -0.743 175.650 176.870 -0.795 0.000 1.016 193 L CA -0.450 54.114 54.840 -0.460 0.000 0.805 193 L CB 2.028 43.899 42.059 -0.312 0.000 1.311 193 L HN 0.684 nan 8.230 nan 0.000 0.456 194 F N -0.541 119.300 119.950 -0.181 0.000 2.536 194 F HA 0.413 4.928 4.527 -0.020 0.000 0.322 194 F C 0.036 175.777 175.800 -0.099 0.000 1.144 194 F CA -0.591 57.329 58.000 -0.133 0.000 0.924 194 F CB 1.238 40.200 39.000 -0.064 0.000 1.181 194 F HN 0.159 nan 8.300 nan 0.000 0.438 195 Y N 0.000 120.367 120.300 0.111 0.000 2.660 195 Y HA 0.000 4.538 4.550 -0.020 0.000 0.201 195 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 195 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758