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 8at1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 1 A CB 0.000 18.852 19.000 -0.247 0.000 0.831 2 N N 0.911 119.592 118.700 -0.031 0.000 2.415 2 N HA 0.387 5.126 4.740 -0.003 0.000 0.248 2 N C -1.773 173.776 175.510 0.064 0.000 1.271 2 N CA -0.455 52.608 53.050 0.022 0.000 0.913 2 N CB 0.251 38.756 38.487 0.029 0.000 1.129 2 N HN 0.200 nan 8.380 nan 0.000 0.444 3 P HA -0.184 nan 4.420 nan 0.000 0.218 3 P C 0.484 177.827 177.300 0.072 0.000 1.150 3 P CA 1.436 64.570 63.100 0.057 0.000 0.841 3 P CB 0.095 31.822 31.700 0.045 0.000 0.784 4 L N -4.302 116.974 121.223 0.089 0.000 2.693 4 L HA 0.190 4.528 4.340 -0.003 0.000 0.235 4 L C 0.861 177.799 176.870 0.113 0.000 1.127 4 L CA -0.739 54.152 54.840 0.084 0.000 0.914 4 L CB -0.441 41.665 42.059 0.078 0.000 1.193 4 L HN -0.056 nan 8.230 nan 0.000 0.502 5 Y N 2.173 122.475 120.300 0.004 0.000 2.712 5 Y HA -0.123 4.425 4.550 -0.003 0.000 0.333 5 Y C 1.001 176.888 175.900 -0.022 0.000 1.225 5 Y CA -0.100 57.999 58.100 -0.002 0.000 1.499 5 Y CB 0.493 38.953 38.460 0.000 0.000 1.288 5 Y HN 0.201 nan 8.280 nan 0.000 0.575 6 Q N 1.661 121.141 119.800 -0.534 0.000 2.401 6 Q HA -0.328 4.011 4.340 -0.003 0.000 0.244 6 Q C -0.452 175.366 176.000 -0.303 0.000 0.941 6 Q CA 1.488 57.013 55.803 -0.464 0.000 1.179 6 Q CB -1.370 27.042 28.738 -0.544 0.000 1.665 6 Q HN 0.748 nan 8.270 nan 0.000 0.547 7 K N 1.216 121.511 120.400 -0.174 0.000 2.234 7 K HA 0.146 4.464 4.320 -0.003 0.000 0.282 7 K C -0.078 176.466 176.600 -0.093 0.000 1.039 7 K CA -0.445 55.763 56.287 -0.132 0.000 0.928 7 K CB 0.564 33.049 32.500 -0.025 0.000 1.039 7 K HN 0.075 nan 8.250 nan 0.000 0.470 8 H N 3.457 122.519 119.070 -0.012 0.000 2.790 8 H HA 0.050 4.604 4.556 -0.003 0.000 0.358 8 H C 0.058 175.397 175.328 0.018 0.000 1.103 8 H CA 0.201 56.247 56.048 -0.003 0.000 1.426 8 H CB 0.636 30.392 29.762 -0.010 0.000 1.424 8 H HN 0.349 nan 8.280 nan 0.000 0.599 9 I N 4.980 125.646 120.570 0.159 0.000 2.555 9 I HA 0.005 4.173 4.170 -0.003 0.000 0.275 9 I C 0.763 176.939 176.117 0.097 0.000 1.082 9 I CA -0.180 61.191 61.300 0.118 0.000 1.167 9 I CB 0.406 38.482 38.000 0.127 0.000 1.312 9 I HN 0.443 nan 8.210 nan 0.000 0.493 10 I N 1.527 122.140 120.570 0.073 0.000 3.039 10 I HA 0.126 4.295 4.170 -0.003 0.000 0.270 10 I C 1.082 177.233 176.117 0.057 0.000 1.150 10 I CA 0.748 62.074 61.300 0.044 0.000 1.448 10 I CB -0.046 37.954 38.000 -0.001 0.000 1.197 10 I HN 0.447 nan 8.210 nan 0.000 0.450 11 S N 0.465 116.200 115.700 0.058 0.000 2.541 11 S HA 0.453 4.921 4.470 -0.003 0.000 0.280 11 S C 0.782 175.424 174.600 0.070 0.000 1.112 11 S CA -0.584 57.655 58.200 0.064 0.000 0.925 11 S CB 1.545 64.767 63.200 0.038 0.000 1.067 11 S HN 0.017 nan 8.310 nan 0.000 0.479 12 I N 3.624 124.243 120.570 0.082 0.000 2.335 12 I HA -0.128 4.040 4.170 -0.003 0.000 0.251 12 I C 2.288 178.441 176.117 0.060 0.000 1.129 12 I CA 1.249 62.597 61.300 0.079 0.000 1.402 12 I CB -1.260 36.794 38.000 0.090 0.000 1.069 12 I HN 0.812 nan 8.210 nan 0.000 0.424 13 N N 0.935 119.665 118.700 0.051 0.000 2.585 13 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 13 N C 0.491 176.016 175.510 0.024 0.000 1.102 13 N CA 0.710 53.780 53.050 0.033 0.000 0.920 13 N CB 0.194 38.695 38.487 0.023 0.000 0.963 13 N HN 0.392 nan 8.380 nan 0.000 0.447 14 D N -0.075 120.343 120.400 0.030 0.000 2.369 14 D HA 0.122 4.761 4.640 -0.003 0.000 0.211 14 D C 0.691 177.009 176.300 0.030 0.000 1.077 14 D CA 0.062 54.077 54.000 0.026 0.000 0.842 14 D CB 0.984 41.802 40.800 0.030 0.000 0.947 14 D HN 0.268 nan 8.370 nan 0.000 0.509 15 L N 0.458 121.703 121.223 0.036 0.000 2.440 15 L HA 0.386 4.725 4.340 -0.003 0.000 0.262 15 L C 0.764 177.644 176.870 0.017 0.000 1.072 15 L CA -0.558 54.304 54.840 0.036 0.000 0.798 15 L CB 1.298 43.389 42.059 0.054 0.000 1.307 15 L HN -0.092 nan 8.230 nan 0.000 0.475 16 S N -1.383 114.321 115.700 0.007 0.000 2.671 16 S HA 0.399 4.868 4.470 -0.003 0.000 0.299 16 S C 0.469 175.037 174.600 -0.054 0.000 1.116 16 S CA -0.880 57.303 58.200 -0.028 0.000 0.912 16 S CB 2.079 65.265 63.200 -0.024 0.000 1.130 16 S HN 0.593 nan 8.310 nan 0.000 0.501 17 R N 0.219 120.632 120.500 -0.145 0.000 2.159 17 R HA -0.132 4.206 4.340 -0.003 0.000 0.237 17 R C 0.562 176.806 176.300 -0.094 0.000 1.131 17 R CA 1.925 57.862 56.100 -0.271 0.000 0.982 17 R CB -0.563 29.453 30.300 -0.473 0.000 0.868 17 R HN 0.724 nan 8.270 nan 0.000 0.453 18 D N 0.395 120.767 120.400 -0.047 0.000 2.103 18 D HA -0.132 4.507 4.640 -0.003 0.000 0.199 18 D C 1.416 177.738 176.300 0.036 0.000 0.978 18 D CA 1.015 55.017 54.000 0.003 0.000 0.829 18 D CB -0.334 40.465 40.800 -0.003 0.000 0.981 18 D HN 0.236 nan 8.370 nan 0.000 0.464 19 D N 0.769 121.190 120.400 0.035 0.000 2.117 19 D HA -0.090 4.549 4.640 -0.003 0.000 0.197 19 D C 2.441 178.791 176.300 0.083 0.000 0.987 19 D CA 0.482 54.515 54.000 0.056 0.000 0.829 19 D CB -0.201 40.630 40.800 0.053 0.000 0.961 19 D HN 0.237 nan 8.370 nan 0.000 0.460 20 L N 0.589 121.873 121.223 0.101 0.000 2.046 20 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 20 L C 2.048 179.029 176.870 0.184 0.000 1.077 20 L CA 1.054 55.988 54.840 0.156 0.000 0.747 20 L CB -0.539 41.651 42.059 0.217 0.000 0.896 20 L HN -0.012 nan 8.230 nan 0.000 0.432 21 N N -0.227 118.582 118.700 0.181 0.000 2.188 21 N HA -0.179 4.560 4.740 -0.003 0.000 0.184 21 N C 1.740 177.329 175.510 0.131 0.000 1.018 21 N CA 0.607 53.767 53.050 0.182 0.000 0.858 21 N CB -0.019 38.568 38.487 0.166 0.000 0.989 21 N HN 0.118 nan 8.380 nan 0.000 0.426 22 L N 0.964 122.249 121.223 0.102 0.000 1.976 22 L HA -0.105 4.234 4.340 -0.003 0.000 0.209 22 L C 1.918 178.842 176.870 0.090 0.000 1.071 22 L CA 1.501 56.391 54.840 0.084 0.000 0.746 22 L CB -0.752 41.348 42.059 0.068 0.000 0.890 22 L HN -0.036 nan 8.230 nan 0.000 0.432 23 V N 0.094 120.064 119.914 0.093 0.000 2.380 23 V HA -0.328 3.791 4.120 -0.003 0.000 0.251 23 V C 2.572 178.724 176.094 0.096 0.000 1.063 23 V CA 2.065 64.414 62.300 0.083 0.000 1.055 23 V CB -0.682 31.191 31.823 0.082 0.000 0.657 23 V HN 0.475 nan 8.190 nan 0.000 0.455 24 L N -0.341 120.971 121.223 0.147 0.000 2.179 24 L HA -0.034 4.305 4.340 -0.003 0.000 0.208 24 L C 2.728 179.723 176.870 0.209 0.000 1.096 24 L CA 1.211 56.186 54.840 0.225 0.000 0.779 24 L CB -0.941 41.274 42.059 0.260 0.000 0.922 24 L HN 0.361 nan 8.230 nan 0.000 0.443 25 A N 0.530 123.435 122.820 0.142 0.000 1.877 25 A HA -0.185 4.134 4.320 -0.003 0.000 0.216 25 A C 2.389 180.029 177.584 0.094 0.000 1.186 25 A CA 2.382 54.486 52.037 0.112 0.000 0.620 25 A CB -0.909 18.141 19.000 0.083 0.000 0.822 25 A HN 0.374 nan 8.150 nan 0.000 0.443 26 T N 0.434 115.032 114.554 0.075 0.000 2.788 26 T HA 0.007 4.355 4.350 -0.003 0.000 0.268 26 T C 2.188 176.909 174.700 0.035 0.000 1.044 26 T CA 1.481 63.611 62.100 0.050 0.000 1.139 26 T CB -0.473 68.422 68.868 0.045 0.000 0.867 26 T HN 0.595 nan 8.240 nan 0.000 0.454 27 A N 1.624 124.455 122.820 0.018 0.000 1.902 27 A HA 0.136 4.454 4.320 -0.003 0.000 0.217 27 A C 2.676 180.258 177.584 -0.003 0.000 1.181 27 A CA 1.831 53.814 52.037 -0.091 0.000 0.623 27 A CB -1.145 17.634 19.000 -0.367 0.000 0.818 27 A HN 0.517 nan 8.150 nan 0.000 0.443 28 A N -0.590 122.351 122.820 0.201 0.000 1.933 28 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 28 A C 2.144 179.764 177.584 0.060 0.000 1.175 28 A CA 1.886 54.052 52.037 0.214 0.000 0.628 28 A CB -0.391 18.722 19.000 0.188 0.000 0.814 28 A HN 0.532 nan 8.150 nan 0.000 0.444 29 K N -0.648 119.780 120.400 0.046 0.000 2.001 29 K HA 0.024 4.343 4.320 -0.003 0.000 0.208 29 K C 1.926 178.524 176.600 -0.002 0.000 1.048 29 K CA 1.317 57.615 56.287 0.019 0.000 0.932 29 K CB -0.320 32.195 32.500 0.026 0.000 0.715 29 K HN 0.446 nan 8.250 nan 0.000 0.437 30 L N 1.037 122.261 121.223 0.002 0.000 2.083 30 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 30 L C 2.554 179.408 176.870 -0.026 0.000 1.083 30 L CA 1.209 56.055 54.840 0.010 0.000 0.752 30 L CB -0.261 41.822 42.059 0.041 0.000 0.899 30 L HN 0.209 nan 8.230 nan 0.000 0.433 31 K N 0.213 120.522 120.400 -0.151 0.000 2.057 31 K HA -0.191 4.127 4.320 -0.003 0.000 0.207 31 K C 2.071 178.526 176.600 -0.242 0.000 1.049 31 K CA 1.369 57.379 56.287 -0.462 0.000 0.931 31 K CB -0.054 31.933 32.500 -0.855 0.000 0.714 31 K HN 0.270 nan 8.250 nan 0.000 0.440 32 A N 0.894 123.635 122.820 -0.131 0.000 1.898 32 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 32 A C 1.037 178.598 177.584 -0.037 0.000 1.181 32 A CA 1.299 53.294 52.037 -0.070 0.000 0.620 32 A CB -0.200 18.777 19.000 -0.039 0.000 0.819 32 A HN 0.506 nan 8.150 nan 0.000 0.442 33 N N -0.012 118.675 118.700 -0.021 0.000 2.648 33 N HA 0.278 5.016 4.740 -0.003 0.000 0.261 33 N C -3.308 172.210 175.510 0.013 0.000 1.138 33 N CA -1.428 51.621 53.050 -0.001 0.000 0.804 33 N CB 1.247 39.734 38.487 0.001 0.000 1.237 33 N HN -0.083 nan 8.380 nan 0.000 0.532 34 P HA -0.051 nan 4.420 nan 0.000 0.266 34 P C -0.837 176.480 177.300 0.029 0.000 1.186 34 P CA 0.370 63.493 63.100 0.038 0.000 0.767 34 P CB 0.457 32.183 31.700 0.043 0.000 0.820 35 Q N 3.316 123.135 119.800 0.032 0.000 2.907 35 Q HA 0.199 4.537 4.340 -0.003 0.000 0.262 35 Q C -2.025 173.988 176.000 0.022 0.000 0.997 35 Q CA -1.577 54.240 55.803 0.024 0.000 0.797 35 Q CB 1.035 29.787 28.738 0.023 0.000 1.228 35 Q HN 0.331 nan 8.270 nan 0.000 0.466 36 P HA -0.150 nan 4.420 nan 0.000 0.218 36 P C 0.580 177.882 177.300 0.005 0.000 1.148 36 P CA 1.307 64.417 63.100 0.017 0.000 0.822 36 P CB 0.530 32.240 31.700 0.016 0.000 0.784 37 E N -1.599 118.598 120.200 -0.005 0.000 2.501 37 E HA 0.109 4.457 4.350 -0.003 0.000 0.200 37 E C 1.434 178.021 176.600 -0.021 0.000 1.016 37 E CA -0.272 56.111 56.400 -0.028 0.000 0.921 37 E CB -0.323 29.356 29.700 -0.036 0.000 1.034 37 E HN 0.192 nan 8.360 nan 0.000 0.468 38 L N 0.217 121.440 121.223 -0.000 0.000 2.127 38 L HA -0.114 4.225 4.340 -0.003 0.000 0.211 38 L C 1.529 178.408 176.870 0.014 0.000 1.089 38 L CA 1.630 56.476 54.840 0.010 0.000 0.757 38 L CB 0.058 42.130 42.059 0.022 0.000 0.899 38 L HN 0.122 nan 8.230 nan 0.000 0.434 39 L N -0.917 120.310 121.223 0.006 0.000 3.168 39 L HA 0.185 4.523 4.340 -0.003 0.000 0.277 39 L C 0.150 177.012 176.870 -0.013 0.000 1.245 39 L CA -0.577 54.272 54.840 0.014 0.000 1.035 39 L CB 0.182 42.257 42.059 0.026 0.000 1.399 39 L HN -0.044 nan 8.230 nan 0.000 0.580 40 K N 1.033 121.390 120.400 -0.072 0.000 2.504 40 K HA -0.093 4.226 4.320 -0.003 0.000 0.278 40 K C 0.458 176.910 176.600 -0.247 0.000 1.025 40 K CA 1.210 57.372 56.287 -0.207 0.000 1.093 40 K CB -0.401 31.924 32.500 -0.292 0.000 0.873 40 K HN 0.334 nan 8.250 nan 0.000 0.483 41 H N 0.130 119.219 119.070 0.033 0.000 3.433 41 H HA -0.153 4.401 4.556 -0.003 0.000 0.197 41 H C -0.633 174.714 175.328 0.032 0.000 1.059 41 H CA 0.735 56.802 56.048 0.031 0.000 1.185 41 H CB -0.820 28.960 29.762 0.030 0.000 1.106 41 H HN 0.362 nan 8.280 nan 0.000 0.329 42 K N 1.308 121.777 120.400 0.116 0.000 2.185 42 K HA 0.540 4.859 4.320 -0.003 0.000 0.269 42 K C -0.675 175.962 176.600 0.061 0.000 0.987 42 K CA -0.545 55.791 56.287 0.083 0.000 0.865 42 K CB 1.724 34.262 32.500 0.063 0.000 1.090 42 K HN 0.048 nan 8.250 nan 0.000 0.450 43 V N 5.450 125.398 119.914 0.056 0.000 2.370 43 V HA 0.468 4.586 4.120 -0.003 0.000 0.283 43 V C -0.271 175.842 176.094 0.032 0.000 1.023 43 V CA -0.830 61.496 62.300 0.043 0.000 0.857 43 V CB 1.165 33.019 31.823 0.053 0.000 0.985 43 V HN 0.577 nan 8.190 nan 0.000 0.443 44 I N 3.777 124.353 120.570 0.010 0.000 2.441 44 I HA 0.685 4.853 4.170 -0.003 0.000 0.295 44 I C 0.528 176.633 176.117 -0.021 0.000 0.994 44 I CA -0.223 61.075 61.300 -0.004 0.000 1.144 44 I CB 1.872 39.865 38.000 -0.011 0.000 1.314 44 I HN 0.665 nan 8.210 nan 0.000 0.445 45 A N 3.840 126.640 122.820 -0.034 0.000 2.328 45 A HA 0.569 4.888 4.320 -0.003 0.000 0.284 45 A C 0.012 177.521 177.584 -0.126 0.000 1.160 45 A CA -0.276 51.718 52.037 -0.073 0.000 0.818 45 A CB 0.597 19.559 19.000 -0.063 0.000 1.087 45 A HN 0.588 nan 8.150 nan 0.000 0.504 46 S N 1.678 117.287 115.700 -0.151 0.000 2.434 46 S HA 0.369 4.838 4.470 -0.003 0.000 0.318 46 S C -0.721 173.731 174.600 -0.246 0.000 1.062 46 S CA -0.445 57.708 58.200 -0.079 0.000 1.116 46 S CB -0.485 62.696 63.200 -0.031 0.000 0.977 46 S HN 0.702 nan 8.310 nan 0.000 0.480 47 C N 6.622 125.721 119.300 -0.335 0.000 2.242 47 C HA 0.505 4.964 4.460 -0.003 0.000 0.317 47 C C -0.699 174.078 174.990 -0.355 0.000 1.087 47 C CA -0.818 57.735 59.018 -0.775 0.000 1.535 47 C CB -1.761 25.671 27.740 -0.513 0.000 1.893 47 C HN 0.777 nan 8.230 nan 0.000 0.426 48 F N 2.370 122.146 119.950 -0.290 0.000 2.361 48 F HA 0.388 4.914 4.527 -0.003 0.000 0.364 48 F C 0.532 176.360 175.800 0.048 0.000 1.117 48 F CA -1.032 56.963 58.000 -0.008 0.000 1.071 48 F CB 0.478 39.474 39.000 -0.007 0.000 1.188 48 F HN 0.502 nan 8.300 nan 0.000 0.464 49 F N 0.902 120.956 119.950 0.173 0.000 2.731 49 F HA 0.206 4.731 4.527 -0.003 0.000 0.304 49 F C 0.798 176.584 175.800 -0.023 0.000 1.133 49 F CA 0.307 58.346 58.000 0.064 0.000 1.380 49 F CB 0.032 38.981 39.000 -0.086 0.000 1.079 49 F HN 0.367 nan 8.300 nan 0.000 0.550 50 E N -0.463 119.860 120.200 0.205 0.000 2.390 50 E HA 0.574 4.923 4.350 -0.003 0.000 0.280 50 E C -0.974 175.744 176.600 0.197 0.000 0.992 50 E CA -0.909 55.572 56.400 0.135 0.000 0.790 50 E CB 2.301 32.050 29.700 0.081 0.000 1.248 50 E HN -0.042 nan 8.360 nan 0.000 0.447 51 A N 1.322 124.221 122.820 0.133 0.000 2.507 51 A HA 0.423 4.741 4.320 -0.003 0.000 0.235 51 A C -0.107 177.571 177.584 0.157 0.000 1.070 51 A CA 0.552 52.660 52.037 0.118 0.000 0.768 51 A CB 0.648 19.688 19.000 0.067 0.000 1.011 51 A HN 0.305 nan 8.150 nan 0.000 0.502 52 S N -0.252 115.506 115.700 0.097 0.000 2.556 52 S HA 0.564 5.033 4.470 -0.003 0.000 0.280 52 S C 0.269 174.863 174.600 -0.010 0.000 1.141 52 S CA 0.124 58.371 58.200 0.079 0.000 0.883 52 S CB 1.219 64.480 63.200 0.101 0.000 1.103 52 S HN 0.810 nan 8.310 nan 0.000 0.453 53 T N 3.266 117.828 114.554 0.014 0.000 3.311 53 T HA 0.236 4.585 4.350 -0.003 0.000 0.239 53 T C 1.771 176.469 174.700 -0.003 0.000 0.976 53 T CA 0.063 62.156 62.100 -0.012 0.000 1.283 53 T CB -0.351 68.522 68.868 0.008 0.000 1.113 53 T HN 0.536 nan 8.240 nan 0.000 0.392 54 R N 1.046 121.574 120.500 0.046 0.000 2.132 54 R HA -0.133 4.205 4.340 -0.003 0.000 0.233 54 R C 2.640 178.995 176.300 0.091 0.000 1.125 54 R CA 2.430 58.570 56.100 0.067 0.000 0.914 54 R CB -0.957 29.407 30.300 0.106 0.000 0.845 54 R HN 0.327 nan 8.270 nan 0.000 0.431 55 T N 0.297 114.966 114.554 0.191 0.000 2.635 55 T HA -0.235 4.113 4.350 -0.003 0.000 0.267 55 T C 1.823 176.685 174.700 0.271 0.000 1.040 55 T CA 1.691 63.995 62.100 0.341 0.000 1.156 55 T CB -0.298 68.917 68.868 0.578 0.000 0.863 55 T HN 0.298 nan 8.240 nan 0.000 0.430 56 R N 0.421 120.843 120.500 -0.129 0.000 2.075 56 R HA 0.038 4.376 4.340 -0.003 0.000 0.232 56 R C 2.383 178.579 176.300 -0.173 0.000 1.126 56 R CA 1.094 56.858 56.100 -0.560 0.000 0.963 56 R CB -0.280 29.368 30.300 -1.087 0.000 0.858 56 R HN 0.384 nan 8.270 nan 0.000 0.435 57 L N 0.182 121.348 121.223 -0.095 0.000 2.209 57 L HA -0.044 4.294 4.340 -0.003 0.000 0.207 57 L C 2.562 179.430 176.870 -0.002 0.000 1.094 57 L CA 1.026 55.840 54.840 -0.043 0.000 0.790 57 L CB -0.374 41.658 42.059 -0.045 0.000 0.932 57 L HN 0.316 nan 8.230 nan 0.000 0.447 58 S N 0.023 115.722 115.700 -0.002 0.000 2.355 58 S HA -0.175 4.293 4.470 -0.003 0.000 0.222 58 S C 1.964 176.542 174.600 -0.038 0.000 1.031 58 S CA 0.862 59.029 58.200 -0.054 0.000 0.993 58 S CB -0.848 62.297 63.200 -0.092 0.000 0.859 58 S HN 0.262 nan 8.310 nan 0.000 0.453 59 F N 2.299 122.239 119.950 -0.016 0.000 2.075 59 F HA -0.092 4.434 4.527 -0.003 0.000 0.297 59 F C 3.134 178.913 175.800 -0.035 0.000 1.113 59 F CA 1.900 59.902 58.000 0.002 0.000 1.218 59 F CB -0.328 38.717 39.000 0.076 0.000 0.984 59 F HN 0.234 nan 8.300 nan 0.000 0.472 60 Q N -0.871 119.026 119.800 0.161 0.000 2.124 60 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 60 Q C 2.062 178.076 176.000 0.024 0.000 0.977 60 Q CA 1.939 57.764 55.803 0.037 0.000 0.850 60 Q CB -0.424 28.336 28.738 0.038 0.000 0.901 60 Q HN 0.376 nan 8.270 nan 0.000 0.429 61 T N 0.457 115.055 114.554 0.073 0.000 2.737 61 T HA -0.114 4.234 4.350 -0.003 0.000 0.265 61 T C 2.129 176.849 174.700 0.033 0.000 1.038 61 T CA 1.377 63.533 62.100 0.093 0.000 1.144 61 T CB -0.203 68.681 68.868 0.027 0.000 0.866 61 T HN 0.191 nan 8.240 nan 0.000 0.434 62 S N 1.487 117.175 115.700 -0.019 0.000 2.374 62 S HA -0.131 4.337 4.470 -0.003 0.000 0.227 62 S C 2.126 176.716 174.600 -0.016 0.000 1.037 62 S CA 1.385 59.564 58.200 -0.035 0.000 1.024 62 S CB -0.461 62.687 63.200 -0.086 0.000 0.861 62 S HN 0.430 nan 8.310 nan 0.000 0.456 63 M N 0.308 119.887 119.600 -0.035 0.000 2.080 63 M HA -0.176 4.302 4.480 -0.003 0.000 0.260 63 M C 2.082 178.284 176.300 -0.163 0.000 1.068 63 M CA 1.752 56.993 55.300 -0.098 0.000 1.109 63 M CB -0.713 31.780 32.600 -0.179 0.000 1.342 63 M HN 0.389 nan 8.290 nan 0.000 0.405 64 H N -0.432 118.654 119.070 0.027 0.000 2.421 64 H HA -0.004 4.551 4.556 -0.003 0.000 0.298 64 H C 1.826 177.160 175.328 0.009 0.000 1.087 64 H CA 1.015 57.071 56.048 0.013 0.000 1.330 64 H CB 0.081 29.846 29.762 0.005 0.000 1.388 64 H HN 0.245 nan 8.280 nan 0.000 0.526 65 R N 0.325 120.879 120.500 0.089 0.000 2.323 65 R HA 0.061 4.399 4.340 -0.003 0.000 0.198 65 R C 0.546 176.872 176.300 0.043 0.000 0.988 65 R CA 0.441 56.580 56.100 0.064 0.000 1.041 65 R CB 0.382 30.711 30.300 0.048 0.000 0.926 65 R HN 0.361 nan 8.270 nan 0.000 0.476 66 L N -0.487 120.754 121.223 0.030 0.000 3.014 66 L HA 0.275 4.613 4.340 -0.003 0.000 0.263 66 L C 0.736 177.613 176.870 0.012 0.000 1.207 66 L CA -0.059 54.794 54.840 0.021 0.000 1.017 66 L CB 0.906 42.977 42.059 0.020 0.000 1.360 66 L HN 0.305 nan 8.230 nan 0.000 0.560 67 G N 0.603 109.416 108.800 0.021 0.000 2.148 67 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.254 67 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.254 67 G C 0.361 175.265 174.900 0.006 0.000 0.981 67 G CA 0.235 45.341 45.100 0.010 0.000 0.670 67 G HN 0.499 nan 8.290 nan 0.000 0.528 68 A N -0.516 122.301 122.820 -0.004 0.000 2.257 68 A HA 0.878 5.196 4.320 -0.003 0.000 0.289 68 A C 0.588 178.160 177.584 -0.020 0.000 1.095 68 A CA 0.564 52.591 52.037 -0.016 0.000 0.836 68 A CB 1.000 19.979 19.000 -0.034 0.000 1.111 68 A HN 0.994 nan 8.150 nan 0.000 0.497 69 S N -0.893 114.808 115.700 0.001 0.000 2.501 69 S HA 0.586 5.054 4.470 -0.003 0.000 0.301 69 S C -0.731 173.864 174.600 -0.008 0.000 1.096 69 S CA -0.483 57.734 58.200 0.029 0.000 1.063 69 S CB 1.547 64.782 63.200 0.059 0.000 1.042 69 S HN 0.576 nan 8.310 nan 0.000 0.494 70 V N 3.371 123.289 119.914 0.007 0.000 2.495 70 V HA 0.680 4.799 4.120 -0.003 0.000 0.298 70 V C -0.091 176.014 176.094 0.018 0.000 1.031 70 V CA -0.690 61.601 62.300 -0.015 0.000 0.871 70 V CB 1.451 33.252 31.823 -0.038 0.000 0.988 70 V HN 0.760 nan 8.190 nan 0.000 0.432 71 V N 1.717 121.631 119.914 0.001 0.000 3.046 71 V HA 1.166 5.285 4.120 -0.003 0.000 0.316 71 V C 0.157 176.224 176.094 -0.046 0.000 1.104 71 V CA 0.227 62.530 62.300 0.006 0.000 1.006 71 V CB 1.500 33.343 31.823 0.033 0.000 1.058 71 V HN 1.400 nan 8.190 nan 0.000 0.440 72 G N 1.329 110.096 108.800 -0.056 0.000 2.398 72 G HA2 0.494 4.453 3.960 -0.003 0.000 0.251 72 G HA3 0.494 4.453 3.960 -0.003 0.000 0.251 72 G C -1.543 173.284 174.900 -0.121 0.000 1.277 72 G CA -0.100 44.854 45.100 -0.243 0.000 0.927 72 G HN 2.036 nan 8.290 nan 0.000 0.477 73 F N -1.451 118.476 119.950 -0.038 0.000 2.615 73 F HA 0.734 5.260 4.527 -0.003 0.000 0.312 73 F C 0.578 176.350 175.800 -0.047 0.000 1.119 73 F CA -0.498 57.462 58.000 -0.067 0.000 0.979 73 F CB 1.545 40.465 39.000 -0.134 0.000 1.266 73 F HN 0.331 nan 8.300 nan 0.000 0.444 74 S N -0.429 115.359 115.700 0.148 0.000 2.558 74 S HA 0.107 4.576 4.470 -0.003 0.000 0.217 74 S C -0.465 174.219 174.600 0.140 0.000 0.975 74 S CA 0.405 58.665 58.200 0.102 0.000 0.912 74 S CB -0.308 62.903 63.200 0.018 0.000 0.776 74 S HN 0.732 nan 8.310 nan 0.000 0.526 75 D N 0.129 120.616 120.400 0.145 0.000 2.859 75 D HA 0.333 4.971 4.640 -0.003 0.000 0.223 75 D C 0.606 176.878 176.300 -0.045 0.000 1.218 75 D CA -0.407 53.632 54.000 0.065 0.000 0.850 75 D CB 1.604 42.424 40.800 0.033 0.000 1.656 75 D HN -0.067 nan 8.370 nan 0.000 0.484 76 S N 1.742 117.381 115.700 -0.102 0.000 2.522 76 S HA 0.065 4.534 4.470 -0.003 0.000 0.227 76 S C 1.981 176.492 174.600 -0.148 0.000 0.986 76 S CA 0.565 58.628 58.200 -0.229 0.000 0.929 76 S CB -0.110 63.106 63.200 0.026 0.000 0.769 76 S HN 0.513 nan 8.310 nan 0.000 0.529 77 A N 2.467 125.242 122.820 -0.076 0.000 1.978 77 A HA -0.070 4.248 4.320 -0.003 0.000 0.220 77 A C 1.824 179.370 177.584 -0.063 0.000 1.170 77 A CA 1.701 53.707 52.037 -0.052 0.000 0.636 77 A CB -0.607 18.377 19.000 -0.028 0.000 0.810 77 A HN 0.517 nan 8.150 nan 0.000 0.448 78 N N -0.382 118.269 118.700 -0.081 0.000 2.328 78 N HA 0.117 4.856 4.740 -0.003 0.000 0.247 78 N C 0.086 175.533 175.510 -0.105 0.000 1.165 78 N CA 0.624 53.633 53.050 -0.070 0.000 0.873 78 N CB 0.217 38.680 38.487 -0.039 0.000 1.125 78 N HN 0.601 nan 8.380 nan 0.000 0.513 79 T N -3.968 110.478 114.554 -0.181 0.000 2.862 79 T HA 0.316 4.665 4.350 -0.003 0.000 0.276 79 T C 1.295 175.925 174.700 -0.118 0.000 0.974 79 T CA -0.504 61.462 62.100 -0.224 0.000 0.966 79 T CB 1.175 69.764 68.868 -0.466 0.000 1.072 79 T HN -0.076 nan 8.240 nan 0.000 0.538 80 S N -0.116 115.536 115.700 -0.080 0.000 2.470 80 S HA 0.026 4.494 4.470 -0.003 0.000 0.225 80 S C 1.866 176.443 174.600 -0.039 0.000 1.006 80 S CA 0.229 58.404 58.200 -0.042 0.000 0.934 80 S CB -0.655 62.533 63.200 -0.020 0.000 0.778 80 S HN 0.620 nan 8.310 nan 0.000 0.517 81 L N 2.055 123.251 121.223 -0.044 0.000 1.989 81 L HA -0.076 4.262 4.340 -0.003 0.000 0.211 81 L C 2.372 179.230 176.870 -0.020 0.000 1.071 81 L CA 1.809 56.640 54.840 -0.016 0.000 0.749 81 L CB -1.032 41.048 42.059 0.036 0.000 0.890 81 L HN 0.383 nan 8.230 nan 0.000 0.431 82 G N -0.723 108.050 108.800 -0.045 0.000 2.418 82 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.217 82 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.217 82 G C 1.604 176.485 174.900 -0.033 0.000 1.158 82 G CA 0.846 45.922 45.100 -0.041 0.000 0.771 82 G HN 0.275 nan 8.290 nan 0.000 0.545 83 K N -0.505 119.873 120.400 -0.036 0.000 2.387 83 K HA 0.187 4.505 4.320 -0.003 0.000 0.197 83 K C 1.731 178.318 176.600 -0.021 0.000 1.127 83 K CA 0.275 56.546 56.287 -0.026 0.000 0.950 83 K CB 0.563 33.047 32.500 -0.027 0.000 1.017 83 K HN 0.159 nan 8.250 nan 0.000 0.519 84 K N 0.153 120.540 120.400 -0.022 0.000 2.372 84 K HA 0.137 4.456 4.320 -0.003 0.000 0.200 84 K C 0.313 176.902 176.600 -0.017 0.000 1.022 84 K CA 0.371 56.648 56.287 -0.017 0.000 1.125 84 K CB 0.931 33.422 32.500 -0.015 0.000 0.855 84 K HN 0.265 nan 8.250 nan 0.000 0.524 85 G N 2.507 111.295 108.800 -0.019 0.000 2.225 85 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.264 85 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.264 85 G C -0.389 174.496 174.900 -0.025 0.000 1.060 85 G CA 0.215 45.303 45.100 -0.020 0.000 0.833 85 G HN 0.443 nan 8.290 nan 0.000 0.498 86 E N 0.869 121.053 120.200 -0.026 0.000 2.301 86 E HA 0.532 4.881 4.350 -0.003 0.000 0.275 86 E C 1.177 177.747 176.600 -0.050 0.000 1.030 86 E CA -0.002 56.377 56.400 -0.035 0.000 0.852 86 E CB 0.550 30.233 29.700 -0.027 0.000 1.060 86 E HN 0.388 nan 8.360 nan 0.000 0.401 87 T N 2.028 116.534 114.554 -0.079 0.000 2.898 87 T HA 0.026 4.374 4.350 -0.003 0.000 0.301 87 T C 1.238 175.853 174.700 -0.142 0.000 1.049 87 T CA -0.765 61.264 62.100 -0.117 0.000 1.095 87 T CB 0.950 69.725 68.868 -0.155 0.000 0.976 87 T HN 0.549 nan 8.240 nan 0.000 0.539 88 L N 2.414 123.532 121.223 -0.175 0.000 2.013 88 L HA -0.043 4.295 4.340 -0.003 0.000 0.212 88 L C 2.800 179.508 176.870 -0.270 0.000 1.073 88 L CA 2.517 57.232 54.840 -0.208 0.000 0.753 88 L CB -1.500 40.372 42.059 -0.312 0.000 0.890 88 L HN 0.961 nan 8.230 nan 0.000 0.432 89 A N -1.050 121.502 122.820 -0.447 0.000 1.958 89 A HA -0.287 4.032 4.320 -0.003 0.000 0.221 89 A C 1.960 179.223 177.584 -0.535 0.000 1.178 89 A CA 2.319 53.847 52.037 -0.849 0.000 0.642 89 A CB -0.838 17.465 19.000 -1.162 0.000 0.816 89 A HN 0.589 nan 8.150 nan 0.000 0.453 90 D N -1.644 118.581 120.400 -0.292 0.000 2.271 90 D HA 0.015 4.654 4.640 -0.003 0.000 0.206 90 D C 2.008 178.255 176.300 -0.089 0.000 0.967 90 D CA 1.289 55.195 54.000 -0.157 0.000 0.867 90 D CB -0.420 40.313 40.800 -0.113 0.000 0.960 90 D HN 0.388 nan 8.370 nan 0.000 0.509 91 T N 1.443 115.958 114.554 -0.065 0.000 2.652 91 T HA -0.120 4.229 4.350 -0.003 0.000 0.267 91 T C 1.888 176.595 174.700 0.011 0.000 1.039 91 T CA 0.699 62.810 62.100 0.017 0.000 1.153 91 T CB -0.001 68.924 68.868 0.094 0.000 0.863 91 T HN 0.081 nan 8.240 nan 0.000 0.428 92 I N 1.626 122.188 120.570 -0.015 0.000 2.252 92 I HA -0.078 4.090 4.170 -0.003 0.000 0.245 92 I C 2.650 178.765 176.117 -0.002 0.000 1.102 92 I CA 1.071 62.378 61.300 0.012 0.000 1.385 92 I CB -1.673 36.343 38.000 0.026 0.000 1.064 92 I HN 0.177 nan 8.210 nan 0.000 0.414 93 S N 1.386 117.081 115.700 -0.009 0.000 2.365 93 S HA -0.159 4.309 4.470 -0.003 0.000 0.225 93 S C 2.190 176.742 174.600 -0.080 0.000 1.039 93 S CA 1.947 60.152 58.200 0.008 0.000 1.033 93 S CB -0.742 62.472 63.200 0.023 0.000 0.887 93 S HN 0.504 nan 8.310 nan 0.000 0.447 94 V N 0.202 120.032 119.914 -0.141 0.000 2.453 94 V HA 0.038 4.156 4.120 -0.003 0.000 0.247 94 V C 1.908 177.590 176.094 -0.687 0.000 1.048 94 V CA 1.245 63.360 62.300 -0.308 0.000 1.049 94 V CB -0.902 30.795 31.823 -0.210 0.000 0.672 94 V HN 0.445 nan 8.190 nan 0.000 0.457 95 I N 1.189 121.494 120.570 -0.443 0.000 2.493 95 I HA -0.170 3.998 4.170 -0.003 0.000 0.254 95 I C 2.696 178.657 176.117 -0.259 0.000 1.160 95 I CA 1.601 62.660 61.300 -0.402 0.000 1.445 95 I CB -0.351 37.617 38.000 -0.054 0.000 1.086 95 I HN 0.312 nan 8.210 nan 0.000 0.433 96 S N 0.117 115.720 115.700 -0.162 0.000 2.399 96 S HA -0.176 4.293 4.470 -0.003 0.000 0.231 96 S C 1.976 176.531 174.600 -0.075 0.000 1.022 96 S CA 1.916 60.073 58.200 -0.071 0.000 0.983 96 S CB -0.495 62.692 63.200 -0.023 0.000 0.803 96 S HN 0.643 nan 8.310 nan 0.000 0.480 97 T N -1.145 113.312 114.554 -0.163 0.000 3.215 97 T HA 0.080 4.428 4.350 -0.003 0.000 0.254 97 T C 0.842 175.658 174.700 0.194 0.000 1.149 97 T CA 0.462 62.552 62.100 -0.016 0.000 1.042 97 T CB -0.282 68.581 68.868 -0.008 0.000 0.966 97 T HN 0.399 nan 8.240 nan 0.000 0.534 98 Y N 0.523 120.843 120.300 0.033 0.000 2.723 98 Y HA 0.448 4.996 4.550 -0.003 0.000 0.272 98 Y C 1.030 176.946 175.900 0.026 0.000 1.142 98 Y CA -1.134 56.984 58.100 0.030 0.000 1.217 98 Y CB -0.035 38.446 38.460 0.035 0.000 1.391 98 Y HN 0.301 nan 8.280 nan 0.000 0.479 99 V N -1.942 118.081 119.914 0.181 0.000 3.103 99 V HA 0.542 4.661 4.120 -0.003 0.000 0.318 99 V C 0.302 176.436 176.094 0.066 0.000 1.114 99 V CA -0.707 61.659 62.300 0.110 0.000 1.020 99 V CB 2.225 34.102 31.823 0.090 0.000 1.085 99 V HN -0.005 nan 8.190 nan 0.000 0.446 100 D N 0.933 121.362 120.400 0.049 0.000 2.327 100 D HA 0.443 5.082 4.640 -0.003 0.000 0.205 100 D C 0.627 176.935 176.300 0.014 0.000 0.989 100 D CA 1.558 55.576 54.000 0.031 0.000 0.873 100 D CB 1.048 41.870 40.800 0.036 0.000 0.955 100 D HN 0.971 nan 8.370 nan 0.000 0.515 101 A N 0.178 123.007 122.820 0.016 0.000 2.594 101 A HA 0.647 4.966 4.320 -0.003 0.000 0.295 101 A C -1.490 176.092 177.584 -0.003 0.000 1.071 101 A CA -0.628 51.414 52.037 0.008 0.000 0.685 101 A CB 1.292 20.298 19.000 0.010 0.000 1.285 101 A HN -0.000 nan 8.150 nan 0.000 0.405 102 I N 1.413 121.977 120.570 -0.011 0.000 2.418 102 I HA 0.459 4.627 4.170 -0.003 0.000 0.287 102 I C -0.873 175.187 176.117 -0.096 0.000 1.008 102 I CA -0.950 60.326 61.300 -0.040 0.000 1.104 102 I CB 1.907 39.902 38.000 -0.008 0.000 1.264 102 I HN 0.309 nan 8.210 nan 0.000 0.438 103 V N 7.261 127.069 119.914 -0.178 0.000 2.398 103 V HA 0.483 4.601 4.120 -0.003 0.000 0.286 103 V C -0.130 175.782 176.094 -0.305 0.000 1.026 103 V CA -0.446 61.661 62.300 -0.323 0.000 0.868 103 V CB 1.762 33.257 31.823 -0.547 0.000 0.982 103 V HN 0.694 nan 8.190 nan 0.000 0.443 104 M N 5.753 125.166 119.600 -0.311 0.000 2.213 104 M HA 0.537 5.015 4.480 -0.003 0.000 0.286 104 M C -1.039 175.038 176.300 -0.371 0.000 1.008 104 M CA -0.565 54.577 55.300 -0.264 0.000 0.937 104 M CB 1.798 34.371 32.600 -0.046 0.000 1.600 104 M HN 0.562 nan 8.290 nan 0.000 0.450 105 R N 3.320 123.472 120.500 -0.581 0.000 2.338 105 R HA 0.431 4.769 4.340 -0.003 0.000 0.317 105 R C -1.504 174.815 176.300 0.032 0.000 0.968 105 R CA -0.316 55.557 56.100 -0.378 0.000 0.849 105 R CB 1.044 31.019 30.300 -0.541 0.000 1.128 105 R HN 0.727 nan 8.270 nan 0.000 0.448 106 H N 5.154 124.193 119.070 -0.053 0.000 2.851 106 H HA 0.265 4.820 4.556 -0.003 0.000 0.372 106 H C -2.107 173.199 175.328 -0.036 0.000 1.158 106 H CA -1.958 54.068 56.048 -0.036 0.000 1.159 106 H CB 2.833 32.481 29.762 -0.190 0.000 1.757 106 H HN 0.326 nan 8.280 nan 0.000 0.546 107 P HA -0.099 nan 4.420 nan 0.000 0.222 107 P C -0.014 177.336 177.300 0.084 0.000 1.147 107 P CA 0.757 63.818 63.100 -0.067 0.000 0.790 107 P CB 0.924 32.524 31.700 -0.166 0.000 0.780 108 Q N 0.595 120.572 119.800 0.295 0.000 2.259 108 Q HA 0.216 4.555 4.340 -0.003 0.000 0.249 108 Q C -0.392 175.659 176.000 0.084 0.000 0.914 108 Q CA -0.077 55.823 55.803 0.161 0.000 0.904 108 Q CB 0.620 29.419 28.738 0.101 0.000 1.213 108 Q HN 0.013 nan 8.270 nan 0.000 0.428 109 E N 0.395 120.620 120.200 0.042 0.000 2.289 109 E HA 0.476 4.824 4.350 -0.003 0.000 0.278 109 E C 0.519 177.101 176.600 -0.029 0.000 1.032 109 E CA 0.718 57.130 56.400 0.020 0.000 0.854 109 E CB 0.883 30.604 29.700 0.036 0.000 1.046 109 E HN 0.762 nan 8.360 nan 0.000 0.409 110 G N 2.059 110.833 108.800 -0.044 0.000 2.159 110 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.227 110 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.227 110 G C 1.047 175.874 174.900 -0.122 0.000 0.986 110 G CA 0.260 45.316 45.100 -0.072 0.000 0.651 110 G HN 0.638 nan 8.290 nan 0.000 0.523 111 A N 0.132 122.845 122.820 -0.179 0.000 1.972 111 A HA 0.415 4.733 4.320 -0.003 0.000 0.219 111 A C 2.733 180.177 177.584 -0.234 0.000 1.169 111 A CA 2.606 54.442 52.037 -0.334 0.000 0.635 111 A CB -0.629 18.019 19.000 -0.586 0.000 0.810 111 A HN 1.758 nan 8.150 nan 0.000 0.446 112 A N -0.409 122.322 122.820 -0.147 0.000 1.898 112 A HA -0.017 4.301 4.320 -0.003 0.000 0.214 112 A C 2.165 179.675 177.584 -0.123 0.000 1.183 112 A CA 1.562 53.530 52.037 -0.115 0.000 0.622 112 A CB -0.410 18.546 19.000 -0.074 0.000 0.824 112 A HN 0.495 nan 8.150 nan 0.000 0.444 113 R N -0.329 120.108 120.500 -0.105 0.000 2.083 113 R HA -0.118 4.220 4.340 -0.003 0.000 0.237 113 R C 2.088 178.334 176.300 -0.091 0.000 1.137 113 R CA 1.611 57.647 56.100 -0.106 0.000 0.951 113 R CB -0.466 29.787 30.300 -0.078 0.000 0.851 113 R HN 0.429 nan 8.270 nan 0.000 0.434 114 L N 0.473 121.657 121.223 -0.065 0.000 2.043 114 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 114 L C 2.054 178.985 176.870 0.102 0.000 1.075 114 L CA 2.493 57.343 54.840 0.017 0.000 0.752 114 L CB -1.394 40.633 42.059 -0.052 0.000 0.891 114 L HN 0.400 nan 8.230 nan 0.000 0.432 115 A N -0.546 122.266 122.820 -0.013 0.000 1.972 115 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 115 A C 2.195 179.764 177.584 -0.025 0.000 1.169 115 A CA 2.123 54.167 52.037 0.012 0.000 0.635 115 A CB -1.008 17.956 19.000 -0.059 0.000 0.810 115 A HN 0.671 nan 8.150 nan 0.000 0.446 116 T N -1.471 112.973 114.554 -0.183 0.000 3.072 116 T HA -0.042 4.306 4.350 -0.003 0.000 0.266 116 T C 1.186 175.775 174.700 -0.186 0.000 1.127 116 T CA 1.150 63.035 62.100 -0.359 0.000 1.107 116 T CB -0.343 68.060 68.868 -0.775 0.000 0.910 116 T HN 0.682 nan 8.240 nan 0.000 0.513 117 E N -0.029 120.060 120.200 -0.185 0.000 2.435 117 E HA 0.090 4.438 4.350 -0.003 0.000 0.195 117 E C 0.572 176.780 176.600 -0.654 0.000 1.029 117 E CA 0.490 56.644 56.400 -0.410 0.000 0.865 117 E CB -0.116 29.220 29.700 -0.607 0.000 0.833 117 E HN 0.649 nan 8.360 nan 0.000 0.510 118 F N 0.352 120.268 119.950 -0.058 0.000 2.784 118 F HA 0.072 4.597 4.527 -0.003 0.000 0.323 118 F C 2.177 177.957 175.800 -0.033 0.000 1.085 118 F CA 0.133 58.107 58.000 -0.044 0.000 1.196 118 F CB 0.475 39.443 39.000 -0.054 0.000 1.053 118 F HN -0.082 nan 8.300 nan 0.000 0.578 119 S N -0.432 115.327 115.700 0.098 0.000 2.603 119 S HA 0.317 4.786 4.470 -0.003 0.000 0.229 119 S C 1.707 176.345 174.600 0.063 0.000 0.972 119 S CA 0.499 58.747 58.200 0.080 0.000 0.935 119 S CB -0.847 62.409 63.200 0.093 0.000 0.769 119 S HN 0.587 nan 8.310 nan 0.000 0.536 120 G N 3.685 112.509 108.800 0.040 0.000 2.565 120 G HA2 -0.441 3.517 3.960 -0.003 0.000 0.295 120 G HA3 -0.441 3.517 3.960 -0.003 0.000 0.295 120 G C 0.555 175.470 174.900 0.025 0.000 1.165 120 G CA 0.314 45.424 45.100 0.018 0.000 0.977 120 G HN 0.688 nan 8.290 nan 0.000 0.546 121 N N 0.746 119.447 118.700 0.002 0.000 2.398 121 N HA 0.107 4.845 4.740 -0.003 0.000 0.188 121 N C 0.802 176.283 175.510 -0.048 0.000 1.122 121 N CA 1.006 54.036 53.050 -0.033 0.000 0.866 121 N CB 0.373 38.837 38.487 -0.039 0.000 0.970 121 N HN 0.567 nan 8.380 nan 0.000 0.462 122 V N 2.728 122.648 119.914 0.009 0.000 2.530 122 V HA 0.241 4.359 4.120 -0.003 0.000 0.282 122 V C -2.140 173.988 176.094 0.057 0.000 1.048 122 V CA -1.403 60.903 62.300 0.011 0.000 0.997 122 V CB 1.055 32.897 31.823 0.032 0.000 0.987 122 V HN 0.061 nan 8.190 nan 0.000 0.477 123 P HA 0.234 nan 4.420 nan 0.000 0.275 123 P C -0.770 176.649 177.300 0.198 0.000 1.227 123 P CA -0.153 62.998 63.100 0.084 0.000 0.781 123 P CB 0.768 32.441 31.700 -0.044 0.000 0.906 124 V N 4.946 125.078 119.914 0.363 0.000 2.370 124 V HA 0.245 4.363 4.120 -0.003 0.000 0.283 124 V C -0.038 176.104 176.094 0.081 0.000 1.023 124 V CA -0.456 61.900 62.300 0.094 0.000 0.857 124 V CB 1.147 32.930 31.823 -0.067 0.000 0.985 124 V HN 0.330 nan 8.190 nan 0.000 0.443 125 L N 4.786 126.020 121.223 0.017 0.000 2.280 125 L HA 0.454 4.793 4.340 -0.003 0.000 0.287 125 L C 0.274 177.132 176.870 -0.020 0.000 1.023 125 L CA -0.168 54.689 54.840 0.029 0.000 0.819 125 L CB 1.223 43.295 42.059 0.021 0.000 1.212 125 L HN 0.562 nan 8.230 nan 0.000 0.420 126 N N 2.532 121.255 118.700 0.038 0.000 2.431 126 N HA 0.170 4.909 4.740 -0.003 0.000 0.265 126 N C 0.505 176.071 175.510 0.093 0.000 1.184 126 N CA 0.290 53.359 53.050 0.032 0.000 0.943 126 N CB 1.397 39.919 38.487 0.057 0.000 1.080 126 N HN 0.684 nan 8.380 nan 0.000 0.477 127 A N 2.464 125.278 122.820 -0.010 0.000 2.345 127 A HA 0.478 4.796 4.320 -0.003 0.000 0.225 127 A C 0.698 178.301 177.584 0.031 0.000 1.243 127 A CA 0.334 52.419 52.037 0.080 0.000 0.875 127 A CB -0.624 18.267 19.000 -0.182 0.000 0.929 127 A HN 0.882 nan 8.150 nan 0.000 0.502 128 G N 1.037 109.826 108.800 -0.019 0.000 3.160 128 G HA2 0.288 4.246 3.960 -0.003 0.000 0.573 128 G HA3 0.288 4.246 3.960 -0.003 0.000 0.573 128 G C -1.454 173.420 174.900 -0.045 0.000 1.286 128 G CA -0.297 44.733 45.100 -0.116 0.000 1.151 128 G HN 0.440 nan 8.290 nan 0.000 0.555 129 D N 1.879 122.280 120.400 0.003 0.000 2.477 129 D HA 0.586 5.224 4.640 -0.003 0.000 0.239 129 D C 1.313 177.644 176.300 0.051 0.000 1.102 129 D CA 0.485 54.504 54.000 0.031 0.000 0.901 129 D CB 0.638 41.446 40.800 0.014 0.000 1.026 129 D HN 1.772 nan 8.370 nan 0.000 0.515 130 G N 2.996 111.826 108.800 0.051 0.000 2.591 130 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.298 130 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.298 130 G C 0.690 175.637 174.900 0.079 0.000 1.195 130 G CA 0.633 45.771 45.100 0.064 0.000 0.989 130 G HN 0.965 nan 8.290 nan 0.000 0.551 131 S N 1.001 116.789 115.700 0.147 0.000 2.582 131 S HA 0.303 4.771 4.470 -0.003 0.000 0.234 131 S C 1.130 175.886 174.600 0.260 0.000 0.961 131 S CA 0.868 59.193 58.200 0.208 0.000 0.953 131 S CB 0.580 64.017 63.200 0.396 0.000 0.800 131 S HN 0.780 nan 8.310 nan 0.000 0.471 132 N N 1.924 120.745 118.700 0.202 0.000 2.297 132 N HA 0.077 4.815 4.740 -0.003 0.000 0.204 132 N C 0.145 175.811 175.510 0.260 0.000 1.036 132 N CA 0.929 54.129 53.050 0.250 0.000 0.991 132 N CB 0.052 38.612 38.487 0.122 0.000 1.198 132 N HN 0.173 nan 8.380 nan 0.000 0.515 133 Q N -0.478 119.418 119.800 0.161 0.000 2.301 133 Q HA 0.220 4.558 4.340 -0.003 0.000 0.267 133 Q C -1.093 175.019 176.000 0.187 0.000 1.035 133 Q CA -0.394 55.510 55.803 0.167 0.000 0.856 133 Q CB 1.695 30.511 28.738 0.129 0.000 1.337 133 Q HN 0.519 nan 8.270 nan 0.000 0.450 134 H N 2.233 121.365 119.070 0.103 0.000 2.490 134 H HA 0.251 4.805 4.556 -0.003 0.000 0.230 134 H C -2.070 173.332 175.328 0.124 0.000 1.417 134 H CA -2.169 53.948 56.048 0.115 0.000 1.449 134 H CB 0.673 30.503 29.762 0.115 0.000 1.649 134 H HN 0.290 nan 8.280 nan 0.000 0.519 135 P HA -0.109 nan 4.420 nan 0.000 0.221 135 P C 1.350 178.708 177.300 0.097 0.000 1.150 135 P CA 1.203 64.388 63.100 0.142 0.000 0.800 135 P CB 0.214 31.997 31.700 0.139 0.000 0.787 136 T N -2.753 111.862 114.554 0.100 0.000 2.904 136 T HA -0.151 4.198 4.350 -0.003 0.000 0.267 136 T C 2.069 176.710 174.700 -0.098 0.000 1.059 136 T CA 1.001 63.118 62.100 0.028 0.000 1.137 136 T CB -0.754 68.192 68.868 0.130 0.000 0.879 136 T HN 0.020 nan 8.240 nan 0.000 0.467 137 Q N 1.708 121.338 119.800 -0.284 0.000 2.020 137 Q HA -0.083 4.256 4.340 -0.003 0.000 0.202 137 Q C 2.389 178.365 176.000 -0.040 0.000 0.982 137 Q CA 2.343 57.973 55.803 -0.289 0.000 0.838 137 Q CB -1.191 27.273 28.738 -0.455 0.000 0.899 137 Q HN 0.517 nan 8.270 nan 0.000 0.423 138 T N 0.956 115.510 114.554 -0.001 0.000 2.759 138 T HA -0.121 4.227 4.350 -0.003 0.000 0.269 138 T C 1.683 176.434 174.700 0.084 0.000 1.042 138 T CA 1.449 63.584 62.100 0.059 0.000 1.140 138 T CB -0.274 68.636 68.868 0.069 0.000 0.864 138 T HN 0.229 nan 8.240 nan 0.000 0.455 139 L N 0.787 122.053 121.223 0.072 0.000 2.141 139 L HA -0.040 4.299 4.340 -0.003 0.000 0.209 139 L C 2.292 179.235 176.870 0.122 0.000 1.094 139 L CA 0.852 55.749 54.840 0.095 0.000 0.763 139 L CB -0.616 41.481 42.059 0.064 0.000 0.908 139 L HN 0.335 nan 8.230 nan 0.000 0.437 140 L N -3.841 117.436 121.223 0.091 0.000 2.341 140 L HA 0.070 4.409 4.340 -0.003 0.000 0.214 140 L C 1.657 178.667 176.870 0.232 0.000 1.115 140 L CA 1.259 56.193 54.840 0.155 0.000 0.820 140 L CB -0.646 41.455 42.059 0.071 0.000 0.944 140 L HN -0.024 nan 8.230 nan 0.000 0.452 141 D N 0.814 121.328 120.400 0.191 0.000 2.123 141 D HA -0.058 4.581 4.640 -0.003 0.000 0.200 141 D C 2.344 178.750 176.300 0.177 0.000 0.976 141 D CA 1.465 55.596 54.000 0.219 0.000 0.831 141 D CB -0.157 40.767 40.800 0.206 0.000 0.974 141 D HN 0.386 nan 8.370 nan 0.000 0.469 142 L N -0.172 121.138 121.223 0.146 0.000 2.046 142 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 142 L C 2.397 179.348 176.870 0.134 0.000 1.077 142 L CA 0.804 55.703 54.840 0.097 0.000 0.747 142 L CB -0.430 41.691 42.059 0.104 0.000 0.896 142 L HN -0.016 nan 8.230 nan 0.000 0.432 143 F N 0.886 120.876 119.950 0.066 0.000 2.134 143 F HA -0.252 4.274 4.527 -0.002 0.000 0.299 143 F C 2.486 178.345 175.800 0.098 0.000 1.097 143 F CA 2.040 60.089 58.000 0.082 0.000 1.264 143 F CB -0.127 38.941 39.000 0.113 0.000 1.001 143 F HN -0.046 nan 8.300 nan 0.000 0.479 144 T N 1.150 115.820 114.554 0.193 0.000 2.857 144 T HA -0.103 4.246 4.350 -0.003 0.000 0.266 144 T C 2.076 176.791 174.700 0.025 0.000 1.048 144 T CA 1.543 63.727 62.100 0.139 0.000 1.139 144 T CB -0.327 68.724 68.868 0.305 0.000 0.874 144 T HN 0.256 nan 8.240 nan 0.000 0.455 145 I N 1.003 121.589 120.570 0.026 0.000 2.202 145 I HA -0.192 3.977 4.170 -0.003 0.000 0.242 145 I C 2.897 178.947 176.117 -0.112 0.000 1.091 145 I CA 1.342 62.624 61.300 -0.031 0.000 1.368 145 I CB -0.427 37.566 38.000 -0.011 0.000 1.058 145 I HN 0.283 nan 8.210 nan 0.000 0.410 146 Q N 0.829 120.546 119.800 -0.138 0.000 2.084 146 Q HA -0.277 4.061 4.340 -0.003 0.000 0.202 146 Q C 2.257 178.130 176.000 -0.211 0.000 0.978 146 Q CA 1.657 57.355 55.803 -0.174 0.000 0.844 146 Q CB -0.041 28.597 28.738 -0.166 0.000 0.898 146 Q HN 0.497 nan 8.270 nan 0.000 0.426 147 Q N -0.604 119.024 119.800 -0.286 0.000 2.077 147 Q HA -0.193 4.145 4.340 -0.003 0.000 0.206 147 Q C 2.087 177.954 176.000 -0.222 0.000 0.989 147 Q CA 2.533 58.168 55.803 -0.280 0.000 0.853 147 Q CB -0.012 28.551 28.738 -0.292 0.000 0.907 147 Q HN 0.634 nan 8.270 nan 0.000 0.418 148 T N -1.582 112.826 114.554 -0.244 0.000 2.814 148 T HA -0.021 4.327 4.350 -0.003 0.000 0.254 148 T C 1.402 175.968 174.700 -0.224 0.000 1.037 148 T CA 0.729 62.637 62.100 -0.320 0.000 1.143 148 T CB -0.125 68.463 68.868 -0.466 0.000 0.866 148 T HN 0.076 nan 8.240 nan 0.000 0.431 149 E N 1.301 121.398 120.200 -0.172 0.000 2.502 149 E HA 0.232 4.581 4.350 -0.003 0.000 0.194 149 E C 1.766 178.295 176.600 -0.118 0.000 1.062 149 E CA 0.544 56.865 56.400 -0.131 0.000 0.867 149 E CB -0.510 29.127 29.700 -0.105 0.000 0.888 149 E HN 0.765 nan 8.360 nan 0.000 0.510 150 G N 2.341 111.064 108.800 -0.129 0.000 2.175 150 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.265 150 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.265 150 G C 0.337 175.175 174.900 -0.102 0.000 0.979 150 G CA 0.978 46.012 45.100 -0.110 0.000 0.663 150 G HN 0.421 nan 8.290 nan 0.000 0.533 151 R N -2.059 118.368 120.500 -0.121 0.000 2.690 151 R HA 0.626 4.964 4.340 -0.003 0.000 0.269 151 R C -0.181 175.999 176.300 -0.199 0.000 1.037 151 R CA -1.055 54.966 56.100 -0.132 0.000 0.877 151 R CB 0.242 30.484 30.300 -0.096 0.000 1.255 151 R HN 0.148 nan 8.270 nan 0.000 0.467 152 L N 0.234 121.277 121.223 -0.300 0.000 2.808 152 L HA 0.372 4.710 4.340 -0.003 0.000 0.246 152 L C -0.812 175.825 176.870 -0.388 0.000 1.153 152 L CA 0.054 54.583 54.840 -0.519 0.000 0.956 152 L CB 0.351 41.730 42.059 -1.133 0.000 1.270 152 L HN 0.649 nan 8.230 nan 0.000 0.528 153 D N -0.527 119.772 120.400 -0.168 0.000 2.481 153 D HA 0.305 4.943 4.640 -0.003 0.000 0.244 153 D C -0.296 175.955 176.300 -0.082 0.000 1.057 153 D CA -0.516 53.461 54.000 -0.037 0.000 0.848 153 D CB 1.039 41.867 40.800 0.046 0.000 1.388 153 D HN -0.041 nan 8.370 nan 0.000 0.475 154 N N 0.289 118.927 118.700 -0.104 0.000 2.758 154 N HA -0.175 4.564 4.740 -0.003 0.000 0.248 154 N C -1.290 174.108 175.510 -0.187 0.000 1.076 154 N CA 0.124 53.088 53.050 -0.145 0.000 0.696 154 N CB -0.938 37.497 38.487 -0.087 0.000 0.979 154 N HN 0.322 nan 8.380 nan 0.000 0.550 155 L N 0.537 121.619 121.223 -0.234 0.000 2.325 155 L HA 0.412 4.750 4.340 -0.003 0.000 0.278 155 L C 0.446 177.122 176.870 -0.323 0.000 1.023 155 L CA -0.825 53.891 54.840 -0.207 0.000 0.811 155 L CB 1.109 43.080 42.059 -0.148 0.000 1.249 155 L HN 0.189 nan 8.230 nan 0.000 0.431 156 H N 2.943 121.980 119.070 -0.056 0.000 2.705 156 H HA 0.340 4.895 4.556 -0.003 0.000 0.291 156 H C -0.907 174.470 175.328 0.082 0.000 1.085 156 H CA -0.199 55.875 56.048 0.044 0.000 1.357 156 H CB 1.568 31.409 29.762 0.132 0.000 1.419 156 H HN 0.175 nan 8.280 nan 0.000 0.462 157 V N 3.131 123.134 119.914 0.149 0.000 2.409 157 V HA 0.329 4.448 4.120 -0.003 0.000 0.290 157 V C 0.177 176.489 176.094 0.364 0.000 1.017 157 V CA -0.947 61.476 62.300 0.205 0.000 0.841 157 V CB 1.349 33.252 31.823 0.134 0.000 1.003 157 V HN 0.841 nan 8.190 nan 0.000 0.426 158 A N 6.960 129.981 122.820 0.335 0.000 2.279 158 A HA 0.786 5.104 4.320 -0.003 0.000 0.306 158 A C -0.158 177.609 177.584 0.305 0.000 1.300 158 A CA -0.282 51.942 52.037 0.312 0.000 0.925 158 A CB 0.190 19.274 19.000 0.142 0.000 1.152 158 A HN 0.818 nan 8.150 nan 0.000 0.544 159 M N 3.778 123.598 119.600 0.367 0.000 2.066 159 M HA 0.317 4.795 4.480 -0.003 0.000 0.340 159 M C -0.951 175.504 176.300 0.258 0.000 1.053 159 M CA -0.350 55.157 55.300 0.344 0.000 0.983 159 M CB 1.502 34.311 32.600 0.347 0.000 1.520 159 M HN 0.366 nan 8.290 nan 0.000 0.428 160 V N 3.019 123.046 119.914 0.189 0.000 2.472 160 V HA 0.936 5.054 4.120 -0.003 0.000 0.290 160 V C 0.622 176.809 176.094 0.155 0.000 1.037 160 V CA 0.165 62.532 62.300 0.111 0.000 0.908 160 V CB 1.190 33.062 31.823 0.083 0.000 0.985 160 V HN 1.121 nan 8.190 nan 0.000 0.454 161 G N 4.172 113.111 108.800 0.231 0.000 2.395 161 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.201 161 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.201 161 G C -0.740 174.282 174.900 0.203 0.000 1.206 161 G CA -0.056 45.199 45.100 0.259 0.000 1.210 161 G HN 0.702 nan 8.290 nan 0.000 0.557 162 D N 1.752 122.237 120.400 0.141 0.000 2.441 162 D HA 0.482 5.120 4.640 -0.003 0.000 0.221 162 D C 1.629 177.977 176.300 0.081 0.000 1.156 162 D CA -0.292 53.786 54.000 0.130 0.000 0.896 162 D CB 0.270 41.158 40.800 0.146 0.000 1.028 162 D HN 0.371 nan 8.370 nan 0.000 0.509 163 L N 3.122 124.372 121.223 0.044 0.000 2.529 163 L HA 0.098 4.437 4.340 -0.003 0.000 0.223 163 L C 2.266 179.126 176.870 -0.016 0.000 1.113 163 L CA 0.100 54.919 54.840 -0.035 0.000 0.861 163 L CB 0.074 42.062 42.059 -0.117 0.000 1.012 163 L HN 0.297 nan 8.230 nan 0.000 0.461 164 K N 0.330 120.720 120.400 -0.016 0.000 2.098 164 K HA -0.100 4.219 4.320 -0.003 0.000 0.203 164 K C 1.329 177.905 176.600 -0.040 0.000 1.051 164 K CA 1.276 57.496 56.287 -0.112 0.000 0.957 164 K CB 0.156 32.471 32.500 -0.307 0.000 0.738 164 K HN 0.187 nan 8.250 nan 0.000 0.447 165 Y N -0.195 120.148 120.300 0.072 0.000 2.467 165 Y HA 0.282 4.831 4.550 -0.003 0.000 0.250 165 Y C 0.899 176.712 175.900 -0.145 0.000 1.155 165 Y CA -0.233 57.888 58.100 0.034 0.000 1.249 165 Y CB 0.853 39.336 38.460 0.038 0.000 1.146 165 Y HN 0.022 nan 8.280 nan 0.000 0.524 166 G N 1.656 110.375 108.800 -0.134 0.000 2.778 166 G HA2 0.073 4.031 3.960 -0.003 0.000 0.287 166 G HA3 0.073 4.031 3.960 -0.003 0.000 0.287 166 G C 1.065 175.560 174.900 -0.675 0.000 0.747 166 G CA -0.425 44.528 45.100 -0.244 0.000 1.961 166 G HN 0.548 nan 8.290 nan 0.000 0.539 167 R N 1.025 121.287 120.500 -0.397 0.000 2.133 167 R HA -0.210 4.128 4.340 -0.003 0.000 0.247 167 R C 2.325 178.592 176.300 -0.055 0.000 1.151 167 R CA 2.092 58.065 56.100 -0.211 0.000 0.971 167 R CB -1.272 29.023 30.300 -0.009 0.000 0.866 167 R HN 0.451 nan 8.270 nan 0.000 0.447 168 T N 0.233 114.809 114.554 0.037 0.000 2.652 168 T HA -0.154 4.194 4.350 -0.003 0.000 0.267 168 T C 2.128 176.855 174.700 0.045 0.000 1.039 168 T CA 1.815 64.003 62.100 0.146 0.000 1.153 168 T CB -0.813 68.212 68.868 0.262 0.000 0.863 168 T HN 0.289 nan 8.240 nan 0.000 0.428 169 V N -0.639 119.259 119.914 -0.028 0.000 2.871 169 V HA 0.017 4.135 4.120 -0.003 0.000 0.256 169 V C 2.333 178.405 176.094 -0.037 0.000 1.082 169 V CA 1.151 63.405 62.300 -0.078 0.000 1.105 169 V CB -1.496 30.291 31.823 -0.060 0.000 0.713 169 V HN 0.609 nan 8.190 nan 0.000 0.473 170 H N 1.490 120.512 119.070 -0.081 0.000 2.253 170 H HA -0.133 4.421 4.556 -0.003 0.000 0.296 170 H C 2.714 178.017 175.328 -0.043 0.000 1.074 170 H CA 1.689 57.687 56.048 -0.082 0.000 1.263 170 H CB -0.169 29.598 29.762 0.008 0.000 1.363 170 H HN 0.466 nan 8.280 nan 0.000 0.489 171 S N 0.808 116.600 115.700 0.154 0.000 2.359 171 S HA -0.162 4.306 4.470 -0.003 0.000 0.224 171 S C 2.179 176.809 174.600 0.051 0.000 1.035 171 S CA 1.252 59.514 58.200 0.104 0.000 1.018 171 S CB -0.385 62.889 63.200 0.123 0.000 0.876 171 S HN 0.172 nan 8.310 nan 0.000 0.448 172 L N 1.667 122.889 121.223 -0.001 0.000 2.093 172 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 172 L C 2.250 179.102 176.870 -0.029 0.000 1.085 172 L CA 1.785 56.601 54.840 -0.040 0.000 0.755 172 L CB -1.259 40.681 42.059 -0.199 0.000 0.904 172 L HN 0.218 nan 8.230 nan 0.000 0.435 173 T N -0.765 113.715 114.554 -0.124 0.000 2.788 173 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 173 T C 1.792 176.434 174.700 -0.097 0.000 1.044 173 T CA 1.677 63.615 62.100 -0.270 0.000 1.139 173 T CB -0.165 68.430 68.868 -0.456 0.000 0.867 173 T HN 0.496 nan 8.240 nan 0.000 0.454 174 Q N 0.465 120.247 119.800 -0.031 0.000 2.172 174 Q HA 0.107 4.446 4.340 -0.003 0.000 0.200 174 Q C 2.706 178.763 176.000 0.095 0.000 0.964 174 Q CA 1.148 56.970 55.803 0.032 0.000 0.855 174 Q CB -0.230 28.534 28.738 0.042 0.000 0.918 174 Q HN 0.546 nan 8.270 nan 0.000 0.444 175 A N 0.805 123.699 122.820 0.123 0.000 1.929 175 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 175 A C 1.958 179.726 177.584 0.308 0.000 1.176 175 A CA 0.896 53.047 52.037 0.191 0.000 0.628 175 A CB -0.423 18.692 19.000 0.193 0.000 0.816 175 A HN 0.273 nan 8.150 nan 0.000 0.444 176 L N -0.833 120.579 121.223 0.314 0.000 2.395 176 L HA 0.001 4.339 4.340 -0.003 0.000 0.218 176 L C 2.485 179.607 176.870 0.420 0.000 1.130 176 L CA 0.553 55.643 54.840 0.417 0.000 0.826 176 L CB -0.146 42.171 42.059 0.431 0.000 0.941 176 L HN 0.404 nan 8.230 nan 0.000 0.451 177 A N -0.554 122.470 122.820 0.339 0.000 2.259 177 A HA -0.031 4.287 4.320 -0.003 0.000 0.208 177 A C 1.987 179.656 177.584 0.143 0.000 1.201 177 A CA 0.506 52.703 52.037 0.267 0.000 0.824 177 A CB -0.225 18.899 19.000 0.208 0.000 0.838 177 A HN 0.290 nan 8.150 nan 0.000 0.485 178 K N -1.290 119.172 120.400 0.102 0.000 2.323 178 K HA 0.196 4.514 4.320 -0.003 0.000 0.197 178 K C -0.321 176.113 176.600 -0.277 0.000 1.043 178 K CA 0.224 56.442 56.287 -0.115 0.000 0.997 178 K CB 0.140 32.493 32.500 -0.244 0.000 0.807 178 K HN 0.490 nan 8.250 nan 0.000 0.497 179 F N 1.254 121.228 119.950 0.040 0.000 2.294 179 F HA 0.194 4.719 4.527 -0.003 0.000 0.319 179 F C 0.620 176.419 175.800 -0.002 0.000 1.107 179 F CA -0.742 57.267 58.000 0.016 0.000 1.094 179 F CB 0.546 39.550 39.000 0.008 0.000 1.508 179 F HN -0.180 nan 8.300 nan 0.000 0.506 180 D N -0.988 119.523 120.400 0.184 0.000 2.457 180 D HA 0.365 5.003 4.640 -0.003 0.000 0.240 180 D C 0.235 176.537 176.300 0.003 0.000 1.041 180 D CA -0.052 53.986 54.000 0.065 0.000 0.861 180 D CB 1.726 42.553 40.800 0.044 0.000 1.394 180 D HN 0.758 nan 8.370 nan 0.000 0.473 181 G N 1.748 110.527 108.800 -0.035 0.000 2.323 181 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.292 181 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.292 181 G C -0.063 174.721 174.900 -0.192 0.000 1.040 181 G CA -0.154 44.889 45.100 -0.095 0.000 0.942 181 G HN 0.429 nan 8.290 nan 0.000 0.506 182 N N -0.425 118.133 118.700 -0.237 0.000 2.498 182 N HA 0.593 5.331 4.740 -0.003 0.000 0.287 182 N C 0.193 175.344 175.510 -0.597 0.000 1.097 182 N CA -0.493 52.295 53.050 -0.437 0.000 0.973 182 N CB 1.409 39.630 38.487 -0.443 0.000 1.153 182 N HN 0.346 nan 8.380 nan 0.000 0.472 183 R N 1.654 121.727 120.500 -0.711 0.000 2.343 183 R HA 0.420 4.759 4.340 -0.003 0.000 0.320 183 R C -1.488 174.327 176.300 -0.808 0.000 0.956 183 R CA -0.356 55.352 56.100 -0.652 0.000 0.836 183 R CB 0.037 30.002 30.300 -0.557 0.000 1.151 183 R HN 0.420 nan 8.270 nan 0.000 0.450 184 F N 4.789 124.441 119.950 -0.497 0.000 2.427 184 F HA 0.409 4.935 4.527 -0.002 0.000 0.346 184 F C -0.517 174.736 175.800 -0.913 0.000 1.120 184 F CA -0.640 56.981 58.000 -0.632 0.000 1.033 184 F CB 1.304 39.922 39.000 -0.637 0.000 1.126 184 F HN 0.438 nan 8.300 nan 0.000 0.462 185 Y N 3.505 123.716 120.300 -0.149 0.000 2.345 185 Y HA 0.435 4.984 4.550 -0.003 0.000 0.331 185 Y C -0.790 175.121 175.900 0.019 0.000 0.959 185 Y CA -1.074 57.000 58.100 -0.043 0.000 1.204 185 Y CB 0.915 39.334 38.460 -0.069 0.000 1.135 185 Y HN 0.410 nan 8.280 nan 0.000 0.477 186 F N 4.559 124.718 119.950 0.347 0.000 2.426 186 F HA 0.556 5.082 4.527 -0.002 0.000 0.348 186 F C -0.070 175.802 175.800 0.120 0.000 1.124 186 F CA -0.873 57.228 58.000 0.168 0.000 1.008 186 F CB 1.186 40.230 39.000 0.074 0.000 1.139 186 F HN 0.291 nan 8.300 nan 0.000 0.452 187 I N 3.953 124.650 120.570 0.210 0.000 2.668 187 I HA 0.432 4.600 4.170 -0.003 0.000 0.276 187 I C -0.206 175.831 176.117 -0.133 0.000 1.139 187 I CA -0.078 61.162 61.300 -0.101 0.000 1.133 187 I CB 0.651 38.481 38.000 -0.284 0.000 1.327 187 I HN 0.624 nan 8.210 nan 0.000 0.520 188 A N 6.002 128.873 122.820 0.085 0.000 2.344 188 A HA 0.962 5.281 4.320 -0.003 0.000 0.307 188 A C -2.728 175.121 177.584 0.442 0.000 1.151 188 A CA -1.742 50.461 52.037 0.275 0.000 0.842 188 A CB 0.843 19.934 19.000 0.152 0.000 1.350 188 A HN 0.239 nan 8.150 nan 0.000 0.459 189 P HA 0.230 nan 4.420 nan 0.000 0.272 189 P C -0.446 176.951 177.300 0.161 0.000 1.230 189 P CA -0.029 63.218 63.100 0.244 0.000 0.788 189 P CB 0.467 32.242 31.700 0.125 0.000 0.949 190 D N 0.941 121.413 120.400 0.121 0.000 2.149 190 D HA -0.177 4.462 4.640 -0.003 0.000 0.198 190 D C 1.941 178.272 176.300 0.052 0.000 0.990 190 D CA 1.842 55.890 54.000 0.080 0.000 0.839 190 D CB -0.505 40.335 40.800 0.067 0.000 0.948 190 D HN 0.348 nan 8.370 nan 0.000 0.460 191 A N -0.126 122.729 122.820 0.057 0.000 1.972 191 A HA -0.057 4.261 4.320 -0.003 0.000 0.219 191 A C 1.509 179.112 177.584 0.033 0.000 1.169 191 A CA 0.970 53.034 52.037 0.044 0.000 0.635 191 A CB -0.236 18.800 19.000 0.061 0.000 0.810 191 A HN 0.275 nan 8.150 nan 0.000 0.446 192 L N -0.631 120.624 121.223 0.053 0.000 3.209 192 L HA 0.409 4.747 4.340 -0.003 0.000 0.279 192 L C 0.513 177.391 176.870 0.014 0.000 1.301 192 L CA -0.485 54.383 54.840 0.046 0.000 1.004 192 L CB 0.370 42.506 42.059 0.129 0.000 1.402 192 L HN 0.306 nan 8.230 nan 0.000 0.577 193 A N 0.430 123.237 122.820 -0.022 0.000 2.304 193 A HA 0.484 4.803 4.320 -0.003 0.000 0.271 193 A C 0.124 177.610 177.584 -0.163 0.000 1.091 193 A CA -0.484 51.521 52.037 -0.054 0.000 0.812 193 A CB 0.456 19.440 19.000 -0.026 0.000 1.056 193 A HN 0.311 nan 8.150 nan 0.000 0.489 194 M N 1.660 121.099 119.600 -0.269 0.000 2.261 194 M HA 0.182 4.660 4.480 -0.003 0.000 0.350 194 M C -2.202 173.824 176.300 -0.457 0.000 1.343 194 M CA -1.248 53.780 55.300 -0.453 0.000 1.003 194 M CB -0.475 31.639 32.600 -0.809 0.000 1.848 194 M HN 0.313 nan 8.290 nan 0.000 0.456 195 P HA -0.057 nan 4.420 nan 0.000 0.263 195 P C 0.022 176.958 177.300 -0.607 0.000 1.175 195 P CA 0.204 62.917 63.100 -0.644 0.000 0.761 195 P CB 0.527 31.570 31.700 -1.095 0.000 0.794 196 E N 3.315 123.297 120.200 -0.362 0.000 2.085 196 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 196 E C 1.570 178.049 176.600 -0.202 0.000 0.994 196 E CA 1.839 58.106 56.400 -0.222 0.000 0.801 196 E CB -0.904 28.747 29.700 -0.081 0.000 0.743 196 E HN 0.618 nan 8.360 nan 0.000 0.453 197 Y N -0.581 119.624 120.300 -0.157 0.000 2.333 197 Y HA -0.084 4.465 4.550 -0.003 0.000 0.290 197 Y C 1.828 177.630 175.900 -0.162 0.000 1.144 197 Y CA 0.819 58.837 58.100 -0.137 0.000 1.228 197 Y CB -0.520 37.858 38.460 -0.136 0.000 0.985 197 Y HN 0.011 nan 8.280 nan 0.000 0.542 198 I N 0.718 120.965 120.570 -0.538 0.000 2.233 198 I HA -0.215 3.954 4.170 -0.003 0.000 0.243 198 I C 2.419 178.335 176.117 -0.336 0.000 1.093 198 I CA 1.155 62.193 61.300 -0.436 0.000 1.380 198 I CB -1.069 36.530 38.000 -0.668 0.000 1.067 198 I HN 0.367 nan 8.210 nan 0.000 0.413 199 L N 0.525 121.495 121.223 -0.421 0.000 2.042 199 L HA -0.244 4.094 4.340 -0.003 0.000 0.210 199 L C 2.239 179.052 176.870 -0.096 0.000 1.076 199 L CA 1.359 55.927 54.840 -0.453 0.000 0.749 199 L CB -0.793 40.964 42.059 -0.504 0.000 0.893 199 L HN 0.193 nan 8.230 nan 0.000 0.432 200 D N -0.224 120.157 120.400 -0.031 0.000 2.104 200 D HA -0.244 4.394 4.640 -0.003 0.000 0.194 200 D C 2.117 178.454 176.300 0.062 0.000 0.994 200 D CA 1.282 55.314 54.000 0.054 0.000 0.830 200 D CB -0.242 40.585 40.800 0.045 0.000 0.959 200 D HN 0.196 nan 8.370 nan 0.000 0.452 201 M N 0.271 119.887 119.600 0.026 0.000 2.229 201 M HA -0.088 4.390 4.480 -0.003 0.000 0.264 201 M C 1.803 178.142 176.300 0.064 0.000 1.063 201 M CA 1.117 56.440 55.300 0.038 0.000 1.114 201 M CB -0.379 32.233 32.600 0.021 0.000 1.387 201 M HN 0.040 nan 8.290 nan 0.000 0.420 202 L N -0.161 121.098 121.223 0.060 0.000 2.109 202 L HA -0.206 4.132 4.340 -0.003 0.000 0.207 202 L C 2.113 179.140 176.870 0.261 0.000 1.086 202 L CA 1.015 55.951 54.840 0.160 0.000 0.760 202 L CB -0.881 41.234 42.059 0.094 0.000 0.910 202 L HN 0.217 nan 8.230 nan 0.000 0.437 203 D N 0.321 120.893 120.400 0.287 0.000 2.078 203 D HA -0.184 4.454 4.640 -0.003 0.000 0.193 203 D C 2.066 178.451 176.300 0.141 0.000 0.990 203 D CA 1.268 55.420 54.000 0.253 0.000 0.827 203 D CB -0.099 40.849 40.800 0.246 0.000 0.975 203 D HN 0.285 nan 8.370 nan 0.000 0.451 204 E N 0.595 120.859 120.200 0.107 0.000 2.049 204 E HA -0.162 4.186 4.350 -0.003 0.000 0.198 204 E C 1.859 178.502 176.600 0.071 0.000 1.007 204 E CA 1.046 57.490 56.400 0.073 0.000 0.809 204 E CB 0.028 29.762 29.700 0.058 0.000 0.749 204 E HN 0.143 nan 8.360 nan 0.000 0.450 205 K N -0.349 120.100 120.400 0.083 0.000 2.574 205 K HA -0.032 4.287 4.320 -0.003 0.000 0.193 205 K C 0.772 177.420 176.600 0.079 0.000 1.035 205 K CA 0.683 57.014 56.287 0.075 0.000 0.982 205 K CB 0.093 32.643 32.500 0.083 0.000 0.795 205 K HN 0.346 nan 8.250 nan 0.000 0.491 206 G N 2.356 111.213 108.800 0.095 0.000 2.273 206 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.280 206 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.280 206 G C 0.073 175.025 174.900 0.087 0.000 1.047 206 G CA -0.126 45.020 45.100 0.077 0.000 0.869 206 G HN 0.151 nan 8.290 nan 0.000 0.502 207 I N 0.550 121.212 120.570 0.155 0.000 2.474 207 I HA 0.534 4.702 4.170 -0.003 0.000 0.287 207 I C 1.042 177.271 176.117 0.187 0.000 1.048 207 I CA -0.812 60.590 61.300 0.169 0.000 1.383 207 I CB 0.933 39.101 38.000 0.280 0.000 1.412 207 I HN 0.397 nan 8.210 nan 0.000 0.531 208 A N 8.531 131.387 122.820 0.060 0.000 2.354 208 A HA 0.477 4.796 4.320 -0.003 0.000 0.281 208 A C -0.313 177.309 177.584 0.063 0.000 1.174 208 A CA -0.523 51.505 52.037 -0.014 0.000 0.828 208 A CB 0.112 19.058 19.000 -0.089 0.000 1.099 208 A HN 0.767 nan 8.150 nan 0.000 0.516 209 W N 1.582 122.829 121.300 -0.088 0.000 2.820 209 W HA 0.777 5.436 4.660 -0.003 0.000 0.350 209 W C -0.677 175.742 176.519 -0.167 0.000 1.116 209 W CA -0.693 56.538 57.345 -0.189 0.000 1.146 209 W CB 1.019 30.416 29.460 -0.105 0.000 1.433 209 W HN 0.881 nan 8.180 nan 0.000 0.561 210 S N 0.933 116.702 115.700 0.114 0.000 2.550 210 S HA 0.685 5.153 4.470 -0.003 0.000 0.270 210 S C -1.222 173.490 174.600 0.187 0.000 1.145 210 S CA -1.058 57.222 58.200 0.132 0.000 0.852 210 S CB 1.897 65.222 63.200 0.210 0.000 1.119 210 S HN 0.490 nan 8.310 nan 0.000 0.465 211 L N 3.063 124.293 121.223 0.012 0.000 2.295 211 L HA 0.582 4.920 4.340 -0.003 0.000 0.285 211 L C -0.242 176.347 176.870 -0.468 0.000 1.035 211 L CA -0.595 54.244 54.840 -0.001 0.000 0.806 211 L CB 0.772 42.900 42.059 0.114 0.000 1.214 211 L HN 0.698 nan 8.230 nan 0.000 0.426 212 H N 1.243 120.380 119.070 0.112 0.000 2.622 212 H HA 0.263 4.817 4.556 -0.003 0.000 0.363 212 H C -0.206 175.121 175.328 -0.002 0.000 1.151 212 H CA -0.633 55.447 56.048 0.053 0.000 1.184 212 H CB 2.313 32.097 29.762 0.037 0.000 1.643 212 H HN 0.515 nan 8.280 nan 0.000 0.531 213 S N 1.053 116.792 115.700 0.066 0.000 2.597 213 S HA 0.082 4.550 4.470 -0.003 0.000 0.224 213 S C 0.631 175.288 174.600 0.096 0.000 0.955 213 S CA -0.177 58.077 58.200 0.090 0.000 0.933 213 S CB 0.072 63.346 63.200 0.123 0.000 0.788 213 S HN 0.617 nan 8.310 nan 0.000 0.488 214 S N -0.177 115.547 115.700 0.041 0.000 2.543 214 S HA 0.479 4.947 4.470 -0.003 0.000 0.274 214 S C 0.346 174.938 174.600 -0.013 0.000 1.149 214 S CA -0.771 57.456 58.200 0.045 0.000 0.866 214 S CB 0.314 63.566 63.200 0.086 0.000 1.111 214 S HN 0.081 nan 8.310 nan 0.000 0.457 215 I N 2.098 122.665 120.570 -0.005 0.000 2.315 215 I HA -0.089 4.079 4.170 -0.003 0.000 0.248 215 I C 2.110 178.197 176.117 -0.050 0.000 1.117 215 I CA 1.229 62.509 61.300 -0.032 0.000 1.404 215 I CB -0.255 37.758 38.000 0.021 0.000 1.071 215 I HN 0.689 nan 8.210 nan 0.000 0.419 216 E N 1.072 121.270 120.200 -0.004 0.000 2.110 216 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 216 E C 1.943 178.509 176.600 -0.057 0.000 0.988 216 E CA 1.118 57.512 56.400 -0.010 0.000 0.804 216 E CB -0.313 29.416 29.700 0.049 0.000 0.745 216 E HN 0.482 nan 8.360 nan 0.000 0.458 217 E N 0.001 120.177 120.200 -0.041 0.000 2.160 217 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 217 E C 1.816 178.296 176.600 -0.201 0.000 0.991 217 E CA 1.663 58.029 56.400 -0.056 0.000 0.810 217 E CB -0.030 29.696 29.700 0.042 0.000 0.742 217 E HN 0.370 nan 8.360 nan 0.000 0.466 218 V N -2.650 117.089 119.914 -0.293 0.000 3.605 218 V HA 0.132 4.250 4.120 -0.003 0.000 0.284 218 V C 1.847 177.700 176.094 -0.402 0.000 1.386 218 V CA 0.071 62.061 62.300 -0.517 0.000 1.053 218 V CB 0.394 31.766 31.823 -0.752 0.000 0.857 218 V HN 0.028 nan 8.190 nan 0.000 0.436 219 M N 2.768 122.211 119.600 -0.262 0.000 2.082 219 M HA -0.013 4.465 4.480 -0.003 0.000 0.258 219 M C 2.128 178.283 176.300 -0.242 0.000 1.069 219 M CA 2.671 57.835 55.300 -0.227 0.000 1.102 219 M CB -0.727 31.758 32.600 -0.192 0.000 1.336 219 M HN 0.460 nan 8.290 nan 0.000 0.404 220 A N -1.139 121.537 122.820 -0.239 0.000 2.015 220 A HA -0.166 4.152 4.320 -0.003 0.000 0.219 220 A C 1.987 179.437 177.584 -0.224 0.000 1.163 220 A CA 1.931 53.841 52.037 -0.213 0.000 0.646 220 A CB -0.827 18.064 19.000 -0.182 0.000 0.806 220 A HN 0.703 nan 8.150 nan 0.000 0.448 221 E N 0.065 120.087 120.200 -0.297 0.000 2.190 221 E HA 0.036 4.385 4.350 -0.003 0.000 0.191 221 E C 0.818 177.184 176.600 -0.389 0.000 0.978 221 E CA 0.692 56.861 56.400 -0.384 0.000 0.839 221 E CB -0.279 29.142 29.700 -0.464 0.000 0.787 221 E HN 0.452 nan 8.360 nan 0.000 0.473 222 V N -0.494 119.244 119.914 -0.293 0.000 3.083 222 V HA 0.210 4.329 4.120 -0.003 0.000 0.306 222 V C 0.379 176.454 176.094 -0.033 0.000 1.077 222 V CA -0.061 62.172 62.300 -0.110 0.000 1.073 222 V CB 1.556 33.316 31.823 -0.106 0.000 1.081 222 V HN 0.109 nan 8.190 nan 0.000 0.474 223 D N 0.629 121.062 120.400 0.056 0.000 2.431 223 D HA 0.265 4.904 4.640 -0.003 0.000 0.227 223 D C 0.084 176.402 176.300 0.030 0.000 1.030 223 D CA 0.737 54.755 54.000 0.030 0.000 0.897 223 D CB 1.030 41.854 40.800 0.041 0.000 1.058 223 D HN 0.370 nan 8.370 nan 0.000 0.500 224 I N 2.156 122.767 120.570 0.069 0.000 2.468 224 I HA 0.207 4.375 4.170 -0.003 0.000 0.285 224 I C -0.843 175.359 176.117 0.141 0.000 1.039 224 I CA -0.839 60.526 61.300 0.108 0.000 1.074 224 I CB 2.240 40.316 38.000 0.128 0.000 1.228 224 I HN -0.142 nan 8.210 nan 0.000 0.436 225 L N 8.751 130.055 121.223 0.135 0.000 2.283 225 L HA 0.407 4.746 4.340 -0.003 0.000 0.281 225 L C -1.415 175.582 176.870 0.212 0.000 1.033 225 L CA -0.342 54.580 54.840 0.137 0.000 0.848 225 L CB 0.678 42.774 42.059 0.062 0.000 1.226 225 L HN 0.429 nan 8.230 nan 0.000 0.429 226 Y N 6.251 126.615 120.300 0.106 0.000 2.417 226 Y HA 0.571 5.119 4.550 -0.003 0.000 0.336 226 Y C -0.509 175.413 175.900 0.037 0.000 0.961 226 Y CA -0.911 57.244 58.100 0.092 0.000 1.215 226 Y CB 0.838 39.365 38.460 0.112 0.000 1.120 226 Y HN 0.501 nan 8.280 nan 0.000 0.499 227 M N 5.164 124.665 119.600 -0.166 0.000 2.274 227 M HA 0.339 4.817 4.480 -0.003 0.000 0.344 227 M C 0.168 176.083 176.300 -0.642 0.000 1.161 227 M CA -0.158 55.002 55.300 -0.234 0.000 1.126 227 M CB 1.305 33.841 32.600 -0.107 0.000 1.522 227 M HN 0.750 nan 8.290 nan 0.000 0.461 228 T N -0.075 114.257 114.554 -0.370 0.000 2.907 228 T HA 0.688 5.037 4.350 -0.003 0.000 0.290 228 T C -0.470 174.161 174.700 -0.114 0.000 1.066 228 T CA -1.096 60.796 62.100 -0.345 0.000 1.012 228 T CB 2.592 71.431 68.868 -0.047 0.000 1.184 228 T HN 0.719 nan 8.240 nan 0.000 0.522 229 R N 0.555 121.066 120.500 0.018 0.000 2.474 229 R HA 0.604 4.942 4.340 -0.003 0.000 0.295 229 R C -0.856 175.490 176.300 0.077 0.000 0.980 229 R CA -0.719 55.442 56.100 0.103 0.000 0.934 229 R CB 1.293 31.677 30.300 0.140 0.000 1.101 229 R HN 0.587 nan 8.270 nan 0.000 0.469 230 V N 5.282 125.238 119.914 0.072 0.000 2.450 230 V HA -0.023 4.096 4.120 -0.003 0.000 0.281 230 V C 0.287 176.407 176.094 0.044 0.000 1.019 230 V CA 0.263 62.605 62.300 0.071 0.000 1.062 230 V CB 1.219 33.077 31.823 0.058 0.000 0.979 230 V HN 0.707 nan 8.190 nan 0.000 0.477 231 Q N 5.141 124.963 119.800 0.038 0.000 3.004 231 Q HA 0.037 4.375 4.340 -0.003 0.000 0.256 231 Q C 1.391 177.349 176.000 -0.070 0.000 1.387 231 Q CA -0.001 55.790 55.803 -0.019 0.000 0.962 231 Q CB 0.008 28.725 28.738 -0.036 0.000 1.676 231 Q HN 0.724 nan 8.270 nan 0.000 0.568 232 K N 1.903 122.284 120.400 -0.032 0.000 2.052 232 K HA -0.277 4.041 4.320 -0.003 0.000 0.215 232 K C 0.698 177.275 176.600 -0.037 0.000 1.053 232 K CA 2.163 58.428 56.287 -0.036 0.000 0.934 232 K CB 0.360 32.831 32.500 -0.050 0.000 0.717 232 K HN 0.273 nan 8.250 nan 0.000 0.450 233 E N 0.129 120.299 120.200 -0.050 0.000 2.219 233 E HA -0.179 4.170 4.350 -0.003 0.000 0.198 233 E C 1.811 178.366 176.600 -0.074 0.000 0.998 233 E CA 1.420 57.794 56.400 -0.043 0.000 0.818 233 E CB -0.079 29.597 29.700 -0.039 0.000 0.741 233 E HN 0.380 nan 8.360 nan 0.000 0.477 234 R N 0.101 120.489 120.500 -0.187 0.000 2.334 234 R HA 0.220 4.559 4.340 -0.003 0.000 0.216 234 R C 0.173 176.169 176.300 -0.506 0.000 0.905 234 R CA -0.097 55.784 56.100 -0.364 0.000 1.064 234 R CB 0.133 30.108 30.300 -0.543 0.000 1.046 234 R HN 0.152 nan 8.270 nan 0.000 0.508 235 L N 1.348 122.421 121.223 -0.250 0.000 2.417 235 L HA 0.124 4.462 4.340 -0.003 0.000 0.268 235 L C 0.248 177.067 176.870 -0.084 0.000 1.158 235 L CA -0.305 54.481 54.840 -0.090 0.000 0.819 235 L CB 0.461 42.649 42.059 0.215 0.000 1.112 235 L HN -0.048 nan 8.230 nan 0.000 0.458 236 D N 2.037 122.346 120.400 -0.152 0.000 2.362 236 D HA 0.111 4.750 4.640 -0.003 0.000 0.242 236 D C -1.694 174.121 176.300 -0.807 0.000 1.132 236 D CA -1.150 52.683 54.000 -0.278 0.000 0.907 236 D CB 1.413 42.142 40.800 -0.118 0.000 1.195 236 D HN 0.214 nan 8.370 nan 0.000 0.429 237 P HA -0.163 nan 4.420 nan 0.000 0.216 237 P C 1.170 178.151 177.300 -0.532 0.000 1.150 237 P CA 1.256 63.770 63.100 -0.977 0.000 0.837 237 P CB 0.028 31.529 31.700 -0.332 0.000 0.786 238 S N 0.128 115.650 115.700 -0.298 0.000 2.387 238 S HA -0.240 4.228 4.470 -0.003 0.000 0.230 238 S C 1.713 176.244 174.600 -0.115 0.000 1.035 238 S CA 1.422 59.535 58.200 -0.145 0.000 1.014 238 S CB -1.368 61.780 63.200 -0.088 0.000 0.836 238 S HN 0.289 nan 8.310 nan 0.000 0.466 239 E N 0.096 120.194 120.200 -0.170 0.000 2.511 239 E HA 0.060 4.408 4.350 -0.003 0.000 0.196 239 E C 0.759 177.431 176.600 0.119 0.000 1.066 239 E CA 0.176 56.563 56.400 -0.021 0.000 0.871 239 E CB -0.272 29.447 29.700 0.031 0.000 0.863 239 E HN 0.773 nan 8.360 nan 0.000 0.520 240 Y N 0.036 120.348 120.300 0.020 0.000 2.632 240 Y HA -0.059 4.489 4.550 -0.003 0.000 0.301 240 Y C 2.298 178.201 175.900 0.005 0.000 1.172 240 Y CA -0.403 57.702 58.100 0.008 0.000 1.328 240 Y CB 0.037 38.498 38.460 0.003 0.000 1.016 240 Y HN 0.163 nan 8.280 nan 0.000 0.529 241 A N 0.882 123.796 122.820 0.156 0.000 1.933 241 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 241 A C 1.570 179.192 177.584 0.065 0.000 1.175 241 A CA 1.296 53.383 52.037 0.084 0.000 0.628 241 A CB -0.387 18.647 19.000 0.057 0.000 0.814 241 A HN 0.444 nan 8.150 nan 0.000 0.444 242 N N 0.262 119.014 118.700 0.086 0.000 2.295 242 N HA 0.113 4.851 4.740 -0.003 0.000 0.221 242 N C 0.871 176.418 175.510 0.062 0.000 1.129 242 N CA 0.229 53.315 53.050 0.060 0.000 0.836 242 N CB 0.759 39.292 38.487 0.076 0.000 1.040 242 N HN 0.241 nan 8.380 nan 0.000 0.494 243 V N 0.681 120.628 119.914 0.056 0.000 2.594 243 V HA -0.143 3.976 4.120 -0.003 0.000 0.253 243 V C 1.154 177.243 176.094 -0.009 0.000 1.069 243 V CA 1.511 63.818 62.300 0.011 0.000 1.082 243 V CB -0.243 31.547 31.823 -0.055 0.000 0.680 243 V HN 0.263 nan 8.190 nan 0.000 0.469 244 K N 0.003 120.393 120.400 -0.017 0.000 2.095 244 K HA 0.637 4.956 4.320 -0.003 0.000 0.252 244 K C -0.012 176.562 176.600 -0.044 0.000 0.977 244 K CA -0.288 55.981 56.287 -0.029 0.000 0.900 244 K CB 1.385 33.864 32.500 -0.034 0.000 1.060 244 K HN 0.219 nan 8.250 nan 0.000 0.449 245 A N 2.252 125.048 122.820 -0.040 0.000 2.476 245 A HA -0.010 4.308 4.320 -0.003 0.000 0.275 245 A C 0.861 178.358 177.584 -0.145 0.000 1.133 245 A CA -0.017 51.989 52.037 -0.050 0.000 0.797 245 A CB 0.318 19.317 19.000 -0.002 0.000 1.081 245 A HN 0.795 nan 8.150 nan 0.000 0.510 246 Q N 1.942 121.549 119.800 -0.321 0.000 2.020 246 Q HA -0.027 4.311 4.340 -0.003 0.000 0.202 246 Q C -0.486 175.147 176.000 -0.612 0.000 0.982 246 Q CA 1.743 57.177 55.803 -0.616 0.000 0.838 246 Q CB -0.130 27.880 28.738 -1.213 0.000 0.899 246 Q HN 0.807 nan 8.270 nan 0.000 0.423 247 F N 0.135 120.116 119.950 0.052 0.000 2.371 247 F HA 0.401 4.927 4.527 -0.002 0.000 0.363 247 F C -0.447 175.380 175.800 0.045 0.000 1.122 247 F CA -1.014 57.017 58.000 0.053 0.000 1.129 247 F CB 0.772 39.810 39.000 0.064 0.000 1.173 247 F HN -0.286 nan 8.300 nan 0.000 0.489 248 V N 4.980 124.967 119.914 0.122 0.000 2.483 248 V HA 0.408 4.526 4.120 -0.003 0.000 0.295 248 V C -0.443 175.712 176.094 0.102 0.000 1.035 248 V CA -0.810 61.543 62.300 0.089 0.000 0.896 248 V CB 2.024 33.873 31.823 0.044 0.000 0.986 248 V HN 0.574 nan 8.190 nan 0.000 0.447 249 L N 6.132 127.410 121.223 0.091 0.000 2.307 249 L HA 0.670 5.008 4.340 -0.003 0.000 0.284 249 L C -0.048 176.868 176.870 0.078 0.000 1.023 249 L CA 0.120 55.014 54.840 0.090 0.000 0.810 249 L CB 1.083 43.199 42.059 0.095 0.000 1.231 249 L HN 0.588 nan 8.230 nan 0.000 0.423 250 R N 2.924 123.471 120.500 0.078 0.000 2.888 250 R HA 0.589 4.928 4.340 -0.003 0.000 0.266 250 R C 0.592 176.943 176.300 0.086 0.000 1.020 250 R CA -0.269 55.876 56.100 0.074 0.000 0.963 250 R CB 1.648 31.984 30.300 0.060 0.000 1.197 250 R HN 0.788 nan 8.270 nan 0.000 0.481 251 A N 0.740 123.612 122.820 0.087 0.000 1.978 251 A HA -0.207 4.112 4.320 -0.003 0.000 0.220 251 A C 1.997 179.642 177.584 0.102 0.000 1.170 251 A CA 2.252 54.348 52.037 0.098 0.000 0.636 251 A CB -0.654 18.400 19.000 0.091 0.000 0.810 251 A HN 0.823 nan 8.150 nan 0.000 0.448 252 S N 0.743 116.494 115.700 0.085 0.000 2.387 252 S HA -0.245 4.224 4.470 -0.003 0.000 0.230 252 S C 1.304 176.001 174.600 0.162 0.000 1.035 252 S CA 1.631 59.880 58.200 0.081 0.000 1.014 252 S CB -0.663 62.556 63.200 0.031 0.000 0.836 252 S HN 0.560 nan 8.310 nan 0.000 0.466 253 D N 2.023 122.520 120.400 0.162 0.000 2.178 253 D HA 0.035 4.674 4.640 -0.003 0.000 0.201 253 D C 1.668 178.066 176.300 0.164 0.000 0.980 253 D CA 0.726 54.854 54.000 0.212 0.000 0.842 253 D CB -0.483 40.385 40.800 0.114 0.000 0.948 253 D HN 0.422 nan 8.370 nan 0.000 0.472 254 L N 0.774 122.057 121.223 0.100 0.000 2.622 254 L HA -0.072 4.266 4.340 -0.003 0.000 0.233 254 L C 2.015 178.893 176.870 0.013 0.000 1.156 254 L CA 0.340 55.181 54.840 0.001 0.000 0.866 254 L CB -0.808 41.281 42.059 0.051 0.000 0.980 254 L HN 0.264 nan 8.230 nan 0.000 0.448 255 H N 0.303 119.382 119.070 0.015 0.000 2.321 255 H HA -0.204 4.351 4.556 -0.003 0.000 0.295 255 H C 1.470 176.802 175.328 0.008 0.000 1.102 255 H CA 1.761 57.820 56.048 0.019 0.000 1.266 255 H CB -0.477 29.293 29.762 0.013 0.000 1.363 255 H HN 0.431 nan 8.280 nan 0.000 0.492 256 N N 1.236 119.502 118.700 -0.723 0.000 2.451 256 N HA 0.248 4.986 4.740 -0.003 0.000 0.264 256 N C -0.716 174.616 175.510 -0.297 0.000 1.167 256 N CA 0.260 53.026 53.050 -0.473 0.000 0.898 256 N CB 0.236 38.358 38.487 -0.609 0.000 1.176 256 N HN 0.594 nan 8.380 nan 0.000 0.507 257 A N 0.567 123.261 122.820 -0.209 0.000 2.274 257 A HA 0.303 4.621 4.320 -0.003 0.000 0.309 257 A C 0.363 177.902 177.584 -0.076 0.000 1.226 257 A CA -0.763 51.157 52.037 -0.194 0.000 0.853 257 A CB 0.653 19.442 19.000 -0.352 0.000 1.146 257 A HN 0.363 nan 8.150 nan 0.000 0.518 258 K N 2.121 122.466 120.400 -0.092 0.000 2.530 258 K HA 0.100 4.418 4.320 -0.003 0.000 0.280 258 K C 1.138 177.774 176.600 0.060 0.000 1.004 258 K CA 0.612 56.876 56.287 -0.038 0.000 1.071 258 K CB 0.370 32.826 32.500 -0.073 0.000 0.876 258 K HN 0.781 nan 8.250 nan 0.000 0.487 259 A N 4.126 126.981 122.820 0.059 0.000 2.239 259 A HA -0.096 4.222 4.320 -0.003 0.000 0.209 259 A C 1.175 178.795 177.584 0.060 0.000 1.171 259 A CA 1.066 53.158 52.037 0.092 0.000 0.768 259 A CB -0.459 18.550 19.000 0.015 0.000 0.790 259 A HN 0.941 nan 8.150 nan 0.000 0.478 260 N N -1.282 117.443 118.700 0.041 0.000 2.322 260 N HA 0.041 4.779 4.740 -0.003 0.000 0.181 260 N C 0.817 176.331 175.510 0.007 0.000 1.088 260 N CA -0.115 52.927 53.050 -0.014 0.000 0.885 260 N CB -0.235 38.229 38.487 -0.038 0.000 1.013 260 N HN 0.366 nan 8.380 nan 0.000 0.472 261 M N 1.888 121.528 119.600 0.067 0.000 2.249 261 M HA 0.113 4.592 4.480 -0.003 0.000 0.340 261 M C -0.791 175.587 176.300 0.131 0.000 1.166 261 M CA 0.543 55.864 55.300 0.035 0.000 1.115 261 M CB 0.473 33.032 32.600 -0.069 0.000 1.606 261 M HN -0.101 nan 8.290 nan 0.000 0.448 262 K N 3.888 124.326 120.400 0.064 0.000 2.371 262 K HA 0.502 4.820 4.320 -0.003 0.000 0.251 262 K C -1.434 175.252 176.600 0.144 0.000 0.934 262 K CA -0.704 55.652 56.287 0.114 0.000 0.798 262 K CB 2.105 34.618 32.500 0.022 0.000 1.204 262 K HN 0.563 nan 8.250 nan 0.000 0.427 263 V N 4.413 124.444 119.914 0.195 0.000 2.406 263 V HA 0.354 4.472 4.120 -0.003 0.000 0.272 263 V C 0.256 176.532 176.094 0.303 0.000 1.043 263 V CA -0.582 61.855 62.300 0.227 0.000 0.915 263 V CB 0.531 32.518 31.823 0.273 0.000 0.988 263 V HN 0.460 nan 8.190 nan 0.000 0.466 264 L N 4.762 126.141 121.223 0.260 0.000 2.342 264 L HA 0.701 5.040 4.340 -0.003 0.000 0.271 264 L C -0.682 176.173 176.870 -0.026 0.000 1.008 264 L CA -0.689 54.282 54.840 0.219 0.000 0.818 264 L CB 2.174 44.399 42.059 0.277 0.000 1.296 264 L HN 0.622 nan 8.230 nan 0.000 0.427 265 H N 3.432 122.397 119.070 -0.174 0.000 3.042 265 H HA 0.241 4.795 4.556 -0.003 0.000 0.345 265 H C -2.414 172.751 175.328 -0.273 0.000 1.052 265 H CA -1.406 54.410 56.048 -0.386 0.000 1.311 265 H CB 3.130 32.655 29.762 -0.395 0.000 1.810 265 H HN 0.236 nan 8.280 nan 0.000 0.505 266 P HA -0.073 nan 4.420 nan 0.000 0.219 266 P C 0.013 177.431 177.300 0.197 0.000 1.146 266 P CA 0.592 63.765 63.100 0.121 0.000 0.808 266 P CB 1.035 32.825 31.700 0.149 0.000 0.779 267 L N -2.921 118.498 121.223 0.326 0.000 0.586 267 L HA -0.119 4.220 4.340 -0.003 0.000 0.356 267 L C -2.340 174.583 176.870 0.088 0.000 1.004 267 L CA -0.850 54.012 54.840 0.036 0.000 1.223 267 L CB -1.797 40.226 42.059 -0.060 0.000 0.012 267 L HN 0.039 nan 8.230 nan 0.000 0.092 268 P HA 0.151 nan 4.420 nan 0.000 0.271 268 P C -1.039 176.140 177.300 -0.201 0.000 1.216 268 P CA -0.238 62.819 63.100 -0.071 0.000 0.776 268 P CB 0.626 32.315 31.700 -0.019 0.000 0.881 269 R N 2.955 123.176 120.500 -0.466 0.000 2.349 269 R HA 0.338 4.677 4.340 -0.003 0.000 0.299 269 R C -0.648 175.527 176.300 -0.208 0.000 1.027 269 R CA -0.412 55.343 56.100 -0.575 0.000 0.958 269 R CB 0.557 30.372 30.300 -0.809 0.000 1.047 269 R HN 0.246 nan 8.270 nan 0.000 0.468 270 V N 2.214 122.077 119.914 -0.086 0.000 3.064 270 V HA -0.054 4.064 4.120 -0.003 0.000 0.215 270 V C 1.413 177.479 176.094 -0.047 0.000 1.167 270 V CA 1.288 63.555 62.300 -0.054 0.000 1.286 270 V CB -0.135 31.675 31.823 -0.022 0.000 1.103 270 V HN 0.933 nan 8.190 nan 0.000 0.510 271 D N 0.096 120.483 120.400 -0.022 0.000 2.379 271 D HA -0.088 4.550 4.640 -0.003 0.000 0.208 271 D C 1.569 177.868 176.300 -0.002 0.000 1.065 271 D CA 0.527 54.518 54.000 -0.015 0.000 0.848 271 D CB -0.230 40.563 40.800 -0.011 0.000 0.949 271 D HN 0.628 nan 8.370 nan 0.000 0.509 272 E N 1.367 121.574 120.200 0.012 0.000 2.347 272 E HA -0.065 4.283 4.350 -0.003 0.000 0.196 272 E C 0.666 177.287 176.600 0.035 0.000 1.008 272 E CA 0.338 56.765 56.400 0.045 0.000 0.852 272 E CB 0.150 29.904 29.700 0.090 0.000 0.783 272 E HN 0.376 nan 8.360 nan 0.000 0.505 273 I N 1.669 122.225 120.570 -0.023 0.000 2.493 273 I HA 0.315 4.483 4.170 -0.003 0.000 0.279 273 I C -0.322 175.776 176.117 -0.032 0.000 1.045 273 I CA -0.977 60.301 61.300 -0.037 0.000 1.106 273 I CB 1.707 39.605 38.000 -0.170 0.000 1.216 273 I HN -0.041 nan 8.210 nan 0.000 0.459 274 A N 3.578 126.410 122.820 0.021 0.000 2.498 274 A HA 0.216 4.534 4.320 -0.003 0.000 0.239 274 A C 1.520 179.134 177.584 0.050 0.000 1.068 274 A CA 0.307 52.363 52.037 0.031 0.000 0.766 274 A CB 0.144 19.171 19.000 0.045 0.000 1.003 274 A HN 0.864 nan 8.150 nan 0.000 0.497 275 T N -0.520 114.063 114.554 0.048 0.000 3.025 275 T HA -0.150 4.199 4.350 -0.003 0.000 0.270 275 T C 0.965 175.717 174.700 0.087 0.000 1.126 275 T CA 1.355 63.499 62.100 0.074 0.000 1.105 275 T CB -0.426 68.479 68.868 0.062 0.000 0.884 275 T HN 0.794 nan 8.240 nan 0.000 0.522 276 D N 1.754 122.200 120.400 0.076 0.000 2.224 276 D HA -0.077 4.561 4.640 -0.003 0.000 0.205 276 D C 1.944 178.302 176.300 0.097 0.000 0.965 276 D CA 0.478 54.523 54.000 0.076 0.000 0.852 276 D CB -0.882 39.956 40.800 0.063 0.000 0.947 276 D HN 0.421 nan 8.370 nan 0.000 0.494 277 V N 1.493 121.480 119.914 0.121 0.000 2.568 277 V HA -0.232 3.886 4.120 -0.003 0.000 0.253 277 V C 1.579 177.764 176.094 0.152 0.000 1.072 277 V CA 1.948 64.341 62.300 0.155 0.000 1.084 277 V CB -0.695 31.256 31.823 0.214 0.000 0.676 277 V HN 0.082 nan 8.190 nan 0.000 0.469 278 D N 0.213 120.710 120.400 0.161 0.000 2.311 278 D HA -0.138 4.500 4.640 -0.003 0.000 0.212 278 D C 1.878 178.224 176.300 0.078 0.000 0.972 278 D CA 1.124 55.206 54.000 0.137 0.000 0.887 278 D CB -0.141 40.768 40.800 0.182 0.000 0.915 278 D HN 0.448 nan 8.370 nan 0.000 0.497 279 K N -0.308 120.136 120.400 0.074 0.000 2.387 279 K HA 0.080 4.398 4.320 -0.003 0.000 0.203 279 K C 0.301 176.932 176.600 0.051 0.000 1.030 279 K CA -0.080 56.239 56.287 0.053 0.000 1.099 279 K CB 0.987 33.517 32.500 0.051 0.000 0.863 279 K HN 0.104 nan 8.250 nan 0.000 0.529 280 T N -2.104 112.491 114.554 0.068 0.000 2.922 280 T HA 0.226 4.574 4.350 -0.003 0.000 0.285 280 T C -1.972 172.752 174.700 0.041 0.000 1.005 280 T CA -1.910 60.235 62.100 0.074 0.000 1.061 280 T CB 1.433 70.395 68.868 0.156 0.000 1.007 280 T HN -0.246 nan 8.240 nan 0.000 0.502 281 P HA -0.174 nan 4.420 nan 0.000 0.217 281 P C 1.360 178.630 177.300 -0.050 0.000 1.148 281 P CA 1.213 64.248 63.100 -0.108 0.000 0.834 281 P CB -0.053 31.479 31.700 -0.280 0.000 0.783 282 H N -0.800 118.320 119.070 0.083 0.000 2.423 282 H HA 0.140 4.694 4.556 -0.003 0.000 0.297 282 H C 0.949 176.351 175.328 0.123 0.000 1.075 282 H CA 0.759 56.858 56.048 0.084 0.000 1.342 282 H CB -0.730 29.066 29.762 0.057 0.000 1.395 282 H HN 0.068 nan 8.280 nan 0.000 0.530 283 A N 0.611 123.520 122.820 0.148 0.000 2.492 283 A HA 0.018 4.336 4.320 -0.003 0.000 0.254 283 A C 0.377 177.843 177.584 -0.197 0.000 1.091 283 A CA -0.108 51.820 52.037 -0.182 0.000 0.768 283 A CB -0.199 18.608 19.000 -0.322 0.000 1.028 283 A HN 0.656 nan 8.150 nan 0.000 0.498 284 W N 3.153 124.141 121.300 -0.520 0.000 2.079 284 W HA 0.069 4.728 4.660 -0.002 0.000 0.285 284 W C 0.192 176.590 176.519 -0.200 0.000 0.891 284 W CA 0.085 57.269 57.345 -0.267 0.000 1.308 284 W CB 0.273 29.685 29.460 -0.080 0.000 1.047 284 W HN 1.079 nan 8.180 nan 0.000 0.522 285 Y N -1.906 118.310 120.300 -0.141 0.000 2.421 285 Y HA -0.063 4.485 4.550 -0.003 0.000 0.292 285 Y C 1.715 177.483 175.900 -0.219 0.000 1.136 285 Y CA 0.785 58.769 58.100 -0.193 0.000 1.255 285 Y CB -1.540 36.741 38.460 -0.299 0.000 0.991 285 Y HN -0.242 nan 8.280 nan 0.000 0.552 286 F N 0.602 120.518 119.950 -0.058 0.000 2.512 286 F HA 0.006 4.532 4.527 -0.003 0.000 0.296 286 F C 1.957 177.657 175.800 -0.166 0.000 1.110 286 F CA 0.285 58.241 58.000 -0.072 0.000 1.446 286 F CB -0.566 38.377 39.000 -0.094 0.000 1.092 286 F HN 0.068 nan 8.300 nan 0.000 0.554 287 Q N -0.267 119.409 119.800 -0.206 0.000 2.137 287 Q HA -0.136 4.202 4.340 -0.003 0.000 0.198 287 Q C 2.225 178.228 176.000 0.005 0.000 0.960 287 Q CA 1.042 56.697 55.803 -0.247 0.000 0.847 287 Q CB -0.439 27.812 28.738 -0.811 0.000 0.915 287 Q HN 0.404 nan 8.270 nan 0.000 0.448 288 Q N 0.209 120.036 119.800 0.045 0.000 2.077 288 Q HA -0.254 4.084 4.340 -0.003 0.000 0.206 288 Q C 1.919 178.009 176.000 0.151 0.000 0.989 288 Q CA 1.697 57.615 55.803 0.191 0.000 0.853 288 Q CB -0.216 28.653 28.738 0.219 0.000 0.907 288 Q HN 0.426 nan 8.270 nan 0.000 0.418 289 A N 0.454 123.352 122.820 0.131 0.000 1.873 289 A HA -0.178 4.141 4.320 -0.003 0.000 0.218 289 A C 2.304 179.911 177.584 0.038 0.000 1.193 289 A CA 1.918 54.020 52.037 0.109 0.000 0.629 289 A CB -1.532 17.570 19.000 0.171 0.000 0.826 289 A HN 0.621 nan 8.150 nan 0.000 0.447 290 G N -0.665 108.153 108.800 0.030 0.000 2.450 290 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.220 290 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.220 290 G C 1.341 176.158 174.900 -0.139 0.000 1.130 290 G CA 1.044 46.115 45.100 -0.049 0.000 0.760 290 G HN 0.718 nan 8.290 nan 0.000 0.557 291 N N 0.382 119.110 118.700 0.046 0.000 2.519 291 N HA -0.044 4.694 4.740 -0.003 0.000 0.186 291 N C 2.293 177.754 175.510 -0.081 0.000 1.062 291 N CA 0.328 53.469 53.050 0.152 0.000 0.910 291 N CB -0.074 38.685 38.487 0.453 0.000 0.958 291 N HN 0.343 nan 8.380 nan 0.000 0.445 292 G N 1.351 110.074 108.800 -0.129 0.000 2.442 292 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.219 292 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.219 292 G C 1.378 176.076 174.900 -0.338 0.000 1.141 292 G CA 0.367 45.351 45.100 -0.193 0.000 0.763 292 G HN 0.184 nan 8.290 nan 0.000 0.554 293 I N 0.438 120.715 120.570 -0.488 0.000 2.226 293 I HA -0.066 4.103 4.170 -0.003 0.000 0.245 293 I C 2.505 178.317 176.117 -0.509 0.000 1.100 293 I CA 0.922 61.898 61.300 -0.540 0.000 1.374 293 I CB -1.203 36.392 38.000 -0.676 0.000 1.057 293 I HN 0.065 nan 8.210 nan 0.000 0.413 294 F N 1.448 121.276 119.950 -0.204 0.000 2.060 294 F HA -0.048 4.477 4.527 -0.003 0.000 0.295 294 F C 2.759 178.335 175.800 -0.374 0.000 1.120 294 F CA 1.002 58.817 58.000 -0.308 0.000 1.205 294 F CB -1.648 37.066 39.000 -0.476 0.000 0.986 294 F HN 0.006 nan 8.300 nan 0.000 0.470 295 A N -0.141 122.482 122.820 -0.328 0.000 1.908 295 A HA -0.224 4.095 4.320 -0.003 0.000 0.218 295 A C 2.279 179.744 177.584 -0.199 0.000 1.181 295 A CA 1.984 53.867 52.037 -0.257 0.000 0.627 295 A CB -0.702 18.180 19.000 -0.197 0.000 0.818 295 A HN 0.230 nan 8.150 nan 0.000 0.445 296 R N 0.148 120.481 120.500 -0.279 0.000 2.062 296 R HA -0.144 4.195 4.340 -0.003 0.000 0.231 296 R C 2.586 178.770 176.300 -0.193 0.000 1.136 296 R CA 1.987 57.864 56.100 -0.373 0.000 0.948 296 R CB -0.530 29.423 30.300 -0.578 0.000 0.845 296 R HN 0.845 nan 8.270 nan 0.000 0.430 297 Q N -0.978 118.743 119.800 -0.133 0.000 2.291 297 Q HA 0.000 4.339 4.340 -0.003 0.000 0.205 297 Q C 1.773 177.768 176.000 -0.009 0.000 0.970 297 Q CA 1.366 57.144 55.803 -0.041 0.000 0.876 297 Q CB -0.162 28.565 28.738 -0.019 0.000 0.935 297 Q HN 0.287 nan 8.270 nan 0.000 0.455 298 A N 1.578 124.383 122.820 -0.025 0.000 1.898 298 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 298 A C 2.093 179.690 177.584 0.021 0.000 1.181 298 A CA 1.183 53.219 52.037 -0.001 0.000 0.620 298 A CB -0.581 18.405 19.000 -0.023 0.000 0.819 298 A HN 0.392 nan 8.150 nan 0.000 0.442 299 L N -0.177 121.055 121.223 0.015 0.000 2.017 299 L HA -0.120 4.219 4.340 -0.003 0.000 0.208 299 L C 2.354 179.276 176.870 0.086 0.000 1.073 299 L CA 1.670 56.544 54.840 0.056 0.000 0.745 299 L CB -0.393 41.703 42.059 0.062 0.000 0.894 299 L HN 0.412 nan 8.230 nan 0.000 0.432 300 L N -0.711 120.567 121.223 0.091 0.000 2.012 300 L HA -0.240 4.099 4.340 -0.003 0.000 0.210 300 L C 2.703 179.625 176.870 0.086 0.000 1.073 300 L CA 1.322 56.226 54.840 0.106 0.000 0.748 300 L CB -1.017 41.105 42.059 0.104 0.000 0.891 300 L HN 0.407 nan 8.230 nan 0.000 0.431 301 A N 0.152 123.014 122.820 0.070 0.000 1.877 301 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 301 A C 2.245 179.883 177.584 0.090 0.000 1.186 301 A CA 1.581 53.660 52.037 0.069 0.000 0.620 301 A CB -0.749 18.282 19.000 0.051 0.000 0.822 301 A HN 0.346 nan 8.150 nan 0.000 0.443 302 L N -0.715 120.560 121.223 0.087 0.000 2.027 302 L HA -0.139 4.199 4.340 -0.003 0.000 0.206 302 L C 2.473 179.430 176.870 0.144 0.000 1.074 302 L CA 1.057 55.959 54.840 0.104 0.000 0.745 302 L CB -0.478 41.632 42.059 0.085 0.000 0.898 302 L HN 0.236 nan 8.230 nan 0.000 0.433 303 V N -0.304 119.677 119.914 0.112 0.000 2.667 303 V HA -0.187 3.932 4.120 -0.003 0.000 0.252 303 V C 1.952 178.088 176.094 0.069 0.000 1.065 303 V CA 1.299 63.644 62.300 0.074 0.000 1.083 303 V CB -0.102 31.751 31.823 0.049 0.000 0.692 303 V HN 0.366 nan 8.190 nan 0.000 0.468 304 L N -0.814 120.483 121.223 0.123 0.000 2.640 304 L HA 0.280 4.618 4.340 -0.003 0.000 0.230 304 L C 0.349 177.390 176.870 0.286 0.000 1.123 304 L CA 0.173 55.097 54.840 0.139 0.000 0.900 304 L CB 0.099 42.212 42.059 0.090 0.000 1.146 304 L HN 0.322 nan 8.230 nan 0.000 0.484 305 N N 0.084 118.962 118.700 0.295 0.000 2.314 305 N HA 0.273 5.011 4.740 -0.003 0.000 0.294 305 N C 0.439 175.971 175.510 0.036 0.000 1.029 305 N CA -0.401 52.758 53.050 0.180 0.000 0.845 305 N CB 2.025 40.560 38.487 0.080 0.000 1.321 305 N HN 0.019 nan 8.380 nan 0.000 0.481 306 R N 0.358 120.618 120.500 -0.400 0.000 2.062 306 R HA -0.006 4.332 4.340 -0.003 0.000 0.231 306 R C -0.345 175.807 176.300 -0.247 0.000 1.136 306 R CA 0.757 56.445 56.100 -0.687 0.000 0.948 306 R CB -0.091 29.791 30.300 -0.696 0.000 0.845 306 R HN 0.509 nan 8.270 nan 0.000 0.430 307 D N 2.168 122.476 120.400 -0.152 0.000 2.358 307 D HA 0.044 4.683 4.640 -0.003 0.000 0.258 307 D C 0.044 176.324 176.300 -0.034 0.000 1.223 307 D CA 0.086 54.040 54.000 -0.077 0.000 0.886 307 D CB 0.775 41.542 40.800 -0.055 0.000 1.120 307 D HN 0.061 nan 8.370 nan 0.000 0.482 308 L N 2.854 124.064 121.223 -0.022 0.000 2.578 308 L HA -0.090 4.248 4.340 -0.003 0.000 0.279 308 L C -0.189 176.685 176.870 0.007 0.000 1.227 308 L CA -0.021 54.821 54.840 0.003 0.000 0.900 308 L CB 0.555 42.618 42.059 0.006 0.000 1.144 308 L HN 0.088 nan 8.230 nan 0.000 0.496 309 V N 7.725 127.649 119.914 0.018 0.000 2.364 309 V HA 0.075 4.193 4.120 -0.003 0.000 0.252 309 V C 0.818 176.922 176.094 0.018 0.000 1.075 309 V CA -0.185 62.125 62.300 0.017 0.000 1.033 309 V CB -0.385 31.451 31.823 0.023 0.000 1.116 309 V HN 0.736 nan 8.190 nan 0.000 0.488 310 L N 0.000 121.230 121.223 0.012 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.846 54.840 0.010 0.000 0.813 310 L CB 0.000 42.065 42.059 0.010 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502