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 1kf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSNKLTLDK LNVKGKRVVM RVDFNVPMKN NQITNNQRIK AAVPSIKFCL DATA SEQUENCE DDGAKSVVLM SHLGRPDGSP MPDKYSLQPV AVELKSLLGK DVLFLKDCVG DATA SEQUENCE PEVEKACADP AAGSVILLEN LRFHVEEEGK GKDASGNKVK AEPAKIKTFR DATA SEQUENCE ASLSKLGDVY VNDAFGTAHR AHSSMVGVNL PKKAGGFLMK KELNYFAKAL DATA SEQUENCE ESPERPFLAI LGGAKVADKI QLINNMLDKV NEMIIGGGMA FTFLKVLNNM DATA SEQUENCE EIGTSLFDEE GAKIVKNLMS KAEKNGVKIT LPVDFVTADK FDEHAKTGQA DATA SEQUENCE TVASGIPAGW MGLDCGPESS KKYSEAVARA KQIVWNGPVG VFEWEAFAQG DATA SEQUENCE TKALMDEVVK ATSRGCITII GGGDTATCCA KWNTEDKVSH VSTGGGASLE DATA SEQUENCE LLEGKVLPGV DALSNV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.029 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.239 63.200 0.065 0.000 0.593 2 L N 2.287 123.522 121.223 0.020 0.000 2.700 2 L HA 0.431 4.783 4.340 0.021 0.000 0.234 2 L C 1.900 178.772 176.870 0.002 0.000 1.156 2 L CA 0.497 55.345 54.840 0.013 0.000 0.946 2 L CB -0.177 41.886 42.059 0.008 0.000 1.216 2 L HN 0.344 nan 8.230 nan 0.000 0.493 3 S N 1.184 116.885 115.700 0.001 0.000 2.469 3 S HA -0.149 4.334 4.470 0.021 0.000 0.238 3 S C 1.514 176.113 174.600 -0.001 0.000 0.998 3 S CA 1.456 59.654 58.200 -0.004 0.000 0.957 3 S CB -0.444 62.752 63.200 -0.006 0.000 0.764 3 S HN 0.703 nan 8.310 nan 0.000 0.514 4 N N -0.118 118.585 118.700 0.004 0.000 2.184 4 N HA 0.236 4.989 4.740 0.021 0.000 0.206 4 N C -0.263 175.251 175.510 0.007 0.000 1.151 4 N CA -0.300 52.753 53.050 0.006 0.000 0.878 4 N CB 0.184 38.676 38.487 0.008 0.000 1.014 4 N HN 0.176 nan 8.380 nan 0.000 0.512 5 K N 0.545 120.949 120.400 0.006 0.000 2.281 5 K HA 0.337 4.669 4.320 0.021 0.000 0.242 5 K C -0.699 175.900 176.600 -0.001 0.000 0.971 5 K CA -0.972 55.319 56.287 0.008 0.000 0.834 5 K CB 2.291 34.799 32.500 0.014 0.000 1.181 5 K HN 0.070 nan 8.250 nan 0.000 0.435 6 L N 1.343 122.566 121.223 -0.000 0.000 2.380 6 L HA 0.238 4.590 4.340 0.021 0.000 0.273 6 L C -0.136 176.712 176.870 -0.036 0.000 1.138 6 L CA 0.618 55.451 54.840 -0.011 0.000 0.832 6 L CB 0.667 42.726 42.059 -0.000 0.000 1.124 6 L HN 0.764 nan 8.230 nan 0.000 0.454 7 T N 1.752 116.270 114.554 -0.060 0.000 2.926 7 T HA 0.320 4.682 4.350 0.021 0.000 0.289 7 T C 1.128 175.721 174.700 -0.178 0.000 1.054 7 T CA -0.829 61.197 62.100 -0.123 0.000 1.015 7 T CB 0.995 69.794 68.868 -0.115 0.000 1.167 7 T HN 0.648 nan 8.240 nan 0.000 0.526 8 L N 0.944 121.958 121.223 -0.349 0.000 2.042 8 L HA -0.142 4.211 4.340 0.021 0.000 0.210 8 L C 2.428 179.095 176.870 -0.338 0.000 1.076 8 L CA 2.224 56.800 54.840 -0.440 0.000 0.749 8 L CB -0.463 41.035 42.059 -0.934 0.000 0.893 8 L HN 0.883 nan 8.230 nan 0.000 0.432 9 D N -0.836 119.360 120.400 -0.339 0.000 2.351 9 D HA -0.206 4.446 4.640 0.021 0.000 0.216 9 D C 1.150 177.468 176.300 0.031 0.000 0.968 9 D CA 0.795 54.739 54.000 -0.092 0.000 0.899 9 D CB -0.092 40.728 40.800 0.033 0.000 0.907 9 D HN 0.282 nan 8.370 nan 0.000 0.514 10 K N -0.135 120.263 120.400 -0.003 0.000 2.414 10 K HA 0.233 4.565 4.320 0.021 0.000 0.204 10 K C 0.063 176.686 176.600 0.038 0.000 1.026 10 K CA -0.522 55.781 56.287 0.026 0.000 1.108 10 K CB 0.840 33.342 32.500 0.005 0.000 0.855 10 K HN 0.164 nan 8.250 nan 0.000 0.517 11 L N 1.196 122.453 121.223 0.057 0.000 2.331 11 L HA 0.380 4.732 4.340 0.021 0.000 0.275 11 L C -0.649 176.284 176.870 0.104 0.000 1.022 11 L CA -0.543 54.336 54.840 0.065 0.000 0.812 11 L CB 1.540 43.623 42.059 0.041 0.000 1.257 11 L HN -0.063 nan 8.230 nan 0.000 0.435 12 N N 2.173 120.913 118.700 0.067 0.000 2.469 12 N HA 0.328 5.080 4.740 0.021 0.000 0.253 12 N C -0.061 175.471 175.510 0.038 0.000 0.970 12 N CA -0.419 52.663 53.050 0.053 0.000 0.940 12 N CB 1.246 39.754 38.487 0.035 0.000 1.128 12 N HN 0.411 nan 8.380 nan 0.000 0.503 13 V N 0.560 120.491 119.914 0.029 0.000 3.319 13 V HA 0.430 4.562 4.120 0.021 0.000 0.317 13 V C 0.605 176.692 176.094 -0.012 0.000 1.411 13 V CA -0.530 61.778 62.300 0.013 0.000 1.112 13 V CB -0.452 31.385 31.823 0.023 0.000 1.031 13 V HN 0.351 nan 8.190 nan 0.000 0.448 14 K N 2.577 122.966 120.400 -0.018 0.000 2.447 14 K HA 0.264 4.596 4.320 0.021 0.000 0.281 14 K C 1.243 177.835 176.600 -0.013 0.000 1.031 14 K CA 1.203 57.475 56.287 -0.025 0.000 1.019 14 K CB 0.326 32.813 32.500 -0.022 0.000 0.918 14 K HN 1.007 nan 8.250 nan 0.000 0.476 15 G N 3.889 112.680 108.800 -0.015 0.000 2.366 15 G HA2 -0.292 3.680 3.960 0.021 0.000 0.299 15 G HA3 -0.292 3.680 3.960 0.021 0.000 0.299 15 G C -0.335 174.563 174.900 -0.003 0.000 1.020 15 G CA 0.611 45.706 45.100 -0.008 0.000 1.026 15 G HN 0.571 nan 8.290 nan 0.000 0.512 16 K N -0.970 119.429 120.400 -0.002 0.000 2.508 16 K HA 0.499 4.831 4.320 0.021 0.000 0.260 16 K C 0.018 176.622 176.600 0.006 0.000 0.949 16 K CA -1.182 55.107 56.287 0.004 0.000 0.834 16 K CB 1.928 34.432 32.500 0.008 0.000 1.365 16 K HN 0.217 nan 8.250 nan 0.000 0.437 17 R N 0.740 121.245 120.500 0.008 0.000 2.308 17 R HA 0.373 4.725 4.340 0.021 0.000 0.305 17 R C -0.522 175.787 176.300 0.015 0.000 1.053 17 R CA -0.602 55.504 56.100 0.010 0.000 0.957 17 R CB 0.917 31.221 30.300 0.008 0.000 1.022 17 R HN 0.175 nan 8.270 nan 0.000 0.461 18 V N 3.944 123.867 119.914 0.015 0.000 2.409 18 V HA 0.256 4.388 4.120 0.021 0.000 0.291 18 V C -0.303 175.797 176.094 0.009 0.000 1.020 18 V CA -0.924 61.383 62.300 0.013 0.000 0.848 18 V CB 1.839 33.667 31.823 0.008 0.000 0.990 18 V HN 0.497 nan 8.190 nan 0.000 0.430 19 V N 5.903 125.832 119.914 0.024 0.000 2.334 19 V HA 0.422 4.554 4.120 0.021 0.000 0.267 19 V C 0.032 176.099 176.094 -0.045 0.000 1.040 19 V CA -0.170 62.153 62.300 0.038 0.000 0.866 19 V CB 1.019 32.922 31.823 0.133 0.000 1.019 19 V HN 0.906 nan 8.190 nan 0.000 0.468 20 M N 5.487 125.037 119.600 -0.083 0.000 2.114 20 M HA 0.500 4.992 4.480 0.021 0.000 0.332 20 M C -0.267 175.934 176.300 -0.166 0.000 1.014 20 M CA -0.665 54.528 55.300 -0.179 0.000 0.956 20 M CB 1.037 33.560 32.600 -0.128 0.000 1.551 20 M HN 0.532 nan 8.290 nan 0.000 0.427 21 R N 3.662 124.034 120.500 -0.213 0.000 2.340 21 R HA 0.552 4.904 4.340 0.021 0.000 0.300 21 R C -1.631 174.575 176.300 -0.157 0.000 1.069 21 R CA -0.020 56.017 56.100 -0.104 0.000 0.984 21 R CB 0.901 31.209 30.300 0.013 0.000 1.003 21 R HN 0.680 nan 8.270 nan 0.000 0.459 22 V N 2.395 122.178 119.914 -0.220 0.000 3.160 22 V HA 0.293 4.425 4.120 0.021 0.000 0.310 22 V C -1.109 174.823 176.094 -0.269 0.000 1.181 22 V CA -0.785 61.326 62.300 -0.315 0.000 1.047 22 V CB 2.482 33.897 31.823 -0.680 0.000 1.068 22 V HN 0.714 nan 8.190 nan 0.000 0.441 23 D N 2.149 122.461 120.400 -0.147 0.000 2.477 23 D HA 0.319 4.972 4.640 0.021 0.000 0.239 23 D C -0.277 176.141 176.300 0.197 0.000 1.102 23 D CA -0.080 53.913 54.000 -0.011 0.000 0.901 23 D CB 0.413 41.263 40.800 0.082 0.000 1.026 23 D HN 0.496 nan 8.370 nan 0.000 0.515 24 F N 1.986 121.889 119.950 -0.079 0.000 2.750 24 F HA 0.119 4.651 4.527 0.009 0.000 0.297 24 F C 1.204 176.938 175.800 -0.111 0.000 1.138 24 F CA -0.712 57.249 58.000 -0.064 0.000 1.346 24 F CB 0.321 39.299 39.000 -0.035 0.000 0.965 24 F HN 0.141 nan 8.300 nan 0.000 0.514 25 N N 2.303 120.994 118.700 -0.015 0.000 3.050 25 N HA 0.082 4.834 4.740 0.021 0.000 0.289 25 N C -0.262 175.251 175.510 0.005 0.000 1.209 25 N CA -0.089 52.897 53.050 -0.107 0.000 1.154 25 N CB -0.028 38.273 38.487 -0.309 0.000 1.444 25 N HN 0.123 nan 8.380 nan 0.000 0.529 26 V N 0.171 120.102 119.914 0.028 0.000 3.170 26 V HA 0.746 4.878 4.120 0.021 0.000 0.309 26 V C -2.060 174.055 176.094 0.036 0.000 1.071 26 V CA -1.780 60.534 62.300 0.024 0.000 1.063 26 V CB 0.840 32.660 31.823 -0.006 0.000 1.123 26 V HN 0.319 nan 8.190 nan 0.000 0.464 27 P HA 0.546 nan 4.420 nan 0.000 0.286 27 P C -0.970 176.349 177.300 0.031 0.000 1.261 27 P CA -0.518 62.607 63.100 0.041 0.000 0.821 27 P CB 1.313 33.034 31.700 0.035 0.000 1.013 28 M N 0.893 120.518 119.600 0.041 0.000 2.727 28 M HA 0.618 5.111 4.480 0.021 0.000 0.300 28 M C 1.018 177.331 176.300 0.022 0.000 1.246 28 M CA -0.873 54.443 55.300 0.026 0.000 0.835 28 M CB 1.763 34.381 32.600 0.030 0.000 1.755 28 M HN 0.228 nan 8.290 nan 0.000 0.473 29 K N -0.062 120.344 120.400 0.010 0.000 2.367 29 K HA 0.389 4.722 4.320 0.021 0.000 0.198 29 K C 1.031 177.633 176.600 0.003 0.000 1.132 29 K CA 1.357 57.648 56.287 0.008 0.000 0.941 29 K CB -0.559 31.942 32.500 0.002 0.000 1.052 29 K HN 0.941 nan 8.250 nan 0.000 0.507 30 N N -2.653 116.045 118.700 -0.003 0.000 1.890 30 N HA 0.178 4.930 4.740 0.021 0.000 0.250 30 N C 0.747 176.249 175.510 -0.014 0.000 1.380 30 N CA 1.659 54.703 53.050 -0.010 0.000 0.755 30 N CB -0.031 nan 38.487 nan 0.000 1.203 30 N HN 1.119 nan 8.380 nan 0.000 0.539 31 N N -1.831 116.861 118.700 -0.013 0.000 1.926 31 N HA 0.516 5.269 4.740 0.021 0.000 0.236 31 N C 0.255 175.753 175.510 -0.020 0.000 1.483 31 N CA 1.528 54.568 53.050 -0.017 0.000 0.857 31 N CB -0.640 37.837 38.487 -0.017 0.000 1.084 31 N HN 1.338 nan 8.380 nan 0.000 0.647 32 Q N -0.020 119.770 119.800 -0.017 0.000 2.377 32 Q HA 0.840 5.192 4.340 0.021 0.000 0.271 32 Q C -0.684 175.304 176.000 -0.020 0.000 1.077 32 Q CA -0.617 55.173 55.803 -0.022 0.000 0.820 32 Q CB 0.992 nan 28.738 nan 0.000 1.347 32 Q HN 0.613 nan 8.270 nan 0.000 0.444 33 I N 2.790 123.342 120.570 -0.029 0.000 2.329 33 I HA 0.101 4.284 4.170 0.021 0.000 0.295 33 I C 1.770 177.871 176.117 -0.027 0.000 1.109 33 I CA 0.326 61.608 61.300 -0.030 0.000 1.297 33 I CB 1.246 39.216 38.000 -0.051 0.000 1.433 33 I HN 0.963 nan 8.210 nan 0.000 0.509 34 T N 1.496 116.040 114.554 -0.016 0.000 2.929 34 T HA -0.096 4.267 4.350 0.021 0.000 0.271 34 T C 0.878 175.566 174.700 -0.021 0.000 1.085 34 T CA 0.794 62.885 62.100 -0.016 0.000 1.125 34 T CB -0.136 68.728 68.868 -0.007 0.000 0.874 34 T HN 0.466 nan 8.240 nan 0.000 0.494 35 N N 1.524 120.212 118.700 -0.022 0.000 2.519 35 N HA 0.202 4.954 4.740 0.021 0.000 0.291 35 N C -1.118 174.371 175.510 -0.034 0.000 1.107 35 N CA -0.550 52.485 53.050 -0.025 0.000 0.904 35 N CB 1.620 40.098 38.487 -0.015 0.000 1.500 35 N HN 0.325 nan 8.380 nan 0.000 0.510 36 N N 1.821 120.493 118.700 -0.045 0.000 2.275 36 N HA 0.028 4.780 4.740 0.021 0.000 0.236 36 N C 0.946 176.423 175.510 -0.055 0.000 1.154 36 N CA 0.144 53.152 53.050 -0.069 0.000 0.866 36 N CB -0.067 38.368 38.487 -0.087 0.000 1.093 36 N HN 0.552 nan 8.380 nan 0.000 0.515 37 Q N 1.315 121.097 119.800 -0.029 0.000 2.124 37 Q HA -0.047 4.306 4.340 0.021 0.000 0.202 37 Q C 2.084 178.092 176.000 0.013 0.000 0.977 37 Q CA 1.419 57.214 55.803 -0.012 0.000 0.850 37 Q CB -0.903 27.829 28.738 -0.011 0.000 0.901 37 Q HN 0.512 nan 8.270 nan 0.000 0.429 38 R N -0.500 120.015 120.500 0.026 0.000 2.115 38 R HA 0.069 4.421 4.340 0.021 0.000 0.230 38 R C 2.359 178.723 176.300 0.107 0.000 1.111 38 R CA 1.382 57.536 56.100 0.090 0.000 0.976 38 R CB -0.338 30.031 30.300 0.115 0.000 0.870 38 R HN 0.599 nan 8.270 nan 0.000 0.445 39 I N 0.591 121.119 120.570 -0.071 0.000 2.233 39 I HA -0.225 3.958 4.170 0.021 0.000 0.243 39 I C 2.094 178.171 176.117 -0.066 0.000 1.093 39 I CA 1.267 62.395 61.300 -0.286 0.000 1.380 39 I CB -0.116 37.576 38.000 -0.514 0.000 1.067 39 I HN -0.007 nan 8.210 nan 0.000 0.413 40 K N 0.952 121.329 120.400 -0.040 0.000 2.147 40 K HA -0.056 4.276 4.320 0.021 0.000 0.205 40 K C 1.988 178.621 176.600 0.056 0.000 1.049 40 K CA 1.240 57.529 56.287 0.004 0.000 0.936 40 K CB -0.183 32.312 32.500 -0.009 0.000 0.722 40 K HN 0.297 nan 8.250 nan 0.000 0.446 41 A N 0.034 122.901 122.820 0.078 0.000 2.209 41 A HA 0.069 4.402 4.320 0.021 0.000 0.212 41 A C 1.871 179.543 177.584 0.147 0.000 1.158 41 A CA 1.416 53.516 52.037 0.105 0.000 0.742 41 A CB -0.260 18.804 19.000 0.106 0.000 0.790 41 A HN 0.286 nan 8.150 nan 0.000 0.472 42 A N -1.279 121.654 122.820 0.190 0.000 2.343 42 A HA 0.407 4.740 4.320 0.021 0.000 0.223 42 A C 1.747 179.449 177.584 0.197 0.000 1.214 42 A CA 0.623 52.790 52.037 0.217 0.000 0.900 42 A CB -0.120 19.075 19.000 0.326 0.000 0.942 42 A HN 0.192 nan 8.150 nan 0.000 0.507 43 V N 1.134 121.146 119.914 0.162 0.000 2.343 43 V HA -0.143 3.990 4.120 0.021 0.000 0.247 43 V C -0.296 175.887 176.094 0.149 0.000 1.051 43 V CA 2.582 64.965 62.300 0.138 0.000 1.036 43 V CB -1.214 30.663 31.823 0.090 0.000 0.654 43 V HN 0.362 nan 8.190 nan 0.000 0.451 44 P HA -0.137 nan 4.420 nan 0.000 0.216 44 P C 1.982 179.468 177.300 0.310 0.000 1.150 44 P CA 1.743 64.940 63.100 0.162 0.000 0.843 44 P CB -0.043 31.717 31.700 0.100 0.000 0.787 45 S N -1.496 114.401 115.700 0.328 0.000 2.414 45 S HA 0.015 4.497 4.470 0.021 0.000 0.227 45 S C 1.769 176.524 174.600 0.259 0.000 1.022 45 S CA 0.577 58.975 58.200 0.331 0.000 0.958 45 S CB -0.803 62.478 63.200 0.134 0.000 0.797 45 S HN 0.073 nan 8.310 nan 0.000 0.493 46 I N 1.894 122.583 120.570 0.197 0.000 2.315 46 I HA -0.161 4.022 4.170 0.021 0.000 0.248 46 I C 2.858 179.070 176.117 0.157 0.000 1.117 46 I CA 1.468 62.861 61.300 0.155 0.000 1.404 46 I CB -0.409 37.676 38.000 0.142 0.000 1.071 46 I HN 0.277 nan 8.210 nan 0.000 0.419 47 K N 0.792 121.297 120.400 0.175 0.000 2.062 47 K HA -0.194 4.139 4.320 0.021 0.000 0.205 47 K C 1.899 178.598 176.600 0.165 0.000 1.051 47 K CA 1.407 57.778 56.287 0.140 0.000 0.941 47 K CB -1.566 31.006 32.500 0.121 0.000 0.719 47 K HN 0.355 nan 8.250 nan 0.000 0.440 48 F N 0.956 120.984 119.950 0.131 0.000 2.120 48 F HA -0.278 4.261 4.527 0.020 0.000 0.300 48 F C 2.374 178.238 175.800 0.106 0.000 1.095 48 F CA 1.770 59.867 58.000 0.160 0.000 1.249 48 F CB -0.416 38.803 39.000 0.365 0.000 0.995 48 F HN 0.282 nan 8.300 nan 0.000 0.480 49 C N 0.016 119.411 119.300 0.159 0.000 2.442 49 C HA -0.155 4.318 4.460 0.021 0.000 0.279 49 C C 2.626 177.580 174.990 -0.061 0.000 1.237 49 C CA 0.747 59.780 59.018 0.025 0.000 1.722 49 C CB -1.402 26.397 27.740 0.098 0.000 2.056 49 C HN 0.521 nan 8.230 nan 0.000 0.469 50 L N 1.206 122.425 121.223 -0.007 0.000 1.989 50 L HA -0.150 4.203 4.340 0.021 0.000 0.211 50 L C 2.022 178.858 176.870 -0.056 0.000 1.071 50 L CA 2.013 56.843 54.840 -0.017 0.000 0.749 50 L CB -1.281 40.787 42.059 0.015 0.000 0.890 50 L HN 0.313 nan 8.230 nan 0.000 0.431 51 D N -0.656 119.702 120.400 -0.070 0.000 2.265 51 D HA -0.154 4.499 4.640 0.021 0.000 0.208 51 D C 1.076 177.283 176.300 -0.154 0.000 0.977 51 D CA 0.990 54.935 54.000 -0.091 0.000 0.871 51 D CB -0.175 40.581 40.800 -0.073 0.000 0.925 51 D HN 0.390 nan 8.370 nan 0.000 0.485 52 D N -1.059 119.197 120.400 -0.241 0.000 2.358 52 D HA 0.308 4.960 4.640 0.021 0.000 0.224 52 D C 0.511 176.723 176.300 -0.147 0.000 1.123 52 D CA 0.131 53.972 54.000 -0.265 0.000 0.833 52 D CB 0.243 40.748 40.800 -0.491 0.000 0.946 52 D HN 0.103 nan 8.370 nan 0.000 0.505 53 G N 0.735 109.477 108.800 -0.098 0.000 2.385 53 G HA2 -0.080 3.892 3.960 0.021 0.000 0.294 53 G HA3 -0.080 3.892 3.960 0.021 0.000 0.294 53 G C 0.162 175.034 174.900 -0.046 0.000 1.070 53 G CA -0.017 45.047 45.100 -0.058 0.000 1.172 53 G HN 0.491 nan 8.290 nan 0.000 0.516 54 A N 0.160 122.956 122.820 -0.039 0.000 2.301 54 A HA 0.806 5.139 4.320 0.021 0.000 0.312 54 A C 1.239 178.818 177.584 -0.009 0.000 1.182 54 A CA 0.578 52.602 52.037 -0.021 0.000 0.826 54 A CB 0.905 19.897 19.000 -0.013 0.000 1.134 54 A HN 0.853 nan 8.150 nan 0.000 0.501 55 K N 1.551 121.949 120.400 -0.004 0.000 2.057 55 K HA -0.077 4.256 4.320 0.021 0.000 0.207 55 K C 0.656 177.259 176.600 0.005 0.000 1.049 55 K CA 1.886 58.173 56.287 0.000 0.000 0.931 55 K CB -0.095 32.406 32.500 0.001 0.000 0.714 55 K HN 1.005 nan 8.250 nan 0.000 0.440 56 S N -2.215 113.490 115.700 0.008 0.000 2.636 56 S HA 0.482 4.965 4.470 0.021 0.000 0.266 56 S C -1.476 173.135 174.600 0.018 0.000 1.147 56 S CA -0.998 57.211 58.200 0.014 0.000 0.815 56 S CB 1.886 65.094 63.200 0.013 0.000 1.119 56 S HN -0.134 nan 8.310 nan 0.000 0.470 57 V N 1.471 121.400 119.914 0.025 0.000 2.488 57 V HA 0.524 4.656 4.120 0.021 0.000 0.293 57 V C -0.891 175.220 176.094 0.028 0.000 1.027 57 V CA -0.613 61.703 62.300 0.026 0.000 0.862 57 V CB 1.460 33.306 31.823 0.039 0.000 1.008 57 V HN 0.836 nan 8.190 nan 0.000 0.428 58 V N 6.557 126.481 119.914 0.016 0.000 2.350 58 V HA 0.486 4.618 4.120 0.021 0.000 0.276 58 V C -0.131 175.963 176.094 -0.000 0.000 1.028 58 V CA -0.376 61.933 62.300 0.014 0.000 0.860 58 V CB 1.360 33.187 31.823 0.006 0.000 0.990 58 V HN 0.656 nan 8.190 nan 0.000 0.453 59 L N 6.775 128.003 121.223 0.007 0.000 2.307 59 L HA 0.750 5.102 4.340 0.021 0.000 0.284 59 L C -0.111 176.734 176.870 -0.041 0.000 1.023 59 L CA -0.386 54.428 54.840 -0.044 0.000 0.810 59 L CB 1.445 43.484 42.059 -0.034 0.000 1.231 59 L HN 0.672 nan 8.230 nan 0.000 0.423 60 M N 1.769 121.319 119.600 -0.082 0.000 2.457 60 M HA 0.841 5.333 4.480 0.021 0.000 0.300 60 M C -0.676 175.583 176.300 -0.069 0.000 1.141 60 M CA -0.408 54.870 55.300 -0.036 0.000 0.901 60 M CB 2.297 34.901 32.600 0.007 0.000 1.687 60 M HN 0.503 nan 8.290 nan 0.000 0.449 61 S N 0.174 115.861 115.700 -0.021 0.000 2.703 61 S HA 0.646 5.129 4.470 0.021 0.000 0.273 61 S C -1.696 172.943 174.600 0.065 0.000 1.178 61 S CA -0.722 57.470 58.200 -0.013 0.000 0.838 61 S CB 1.525 64.633 63.200 -0.153 0.000 1.178 61 S HN 1.066 nan 8.310 nan 0.000 0.494 62 H N 0.394 119.476 119.070 0.019 0.000 2.858 62 H HA 0.884 5.454 4.556 0.024 0.000 0.318 62 H C -1.466 173.866 175.328 0.007 0.000 1.419 62 H CA -1.029 55.012 56.048 -0.012 0.000 1.373 62 H CB 1.207 30.965 29.762 -0.006 0.000 1.915 62 H HN 0.595 nan 8.280 nan 0.000 0.704 63 L N 0.554 121.808 121.223 0.052 0.000 2.680 63 L HA 0.440 4.793 4.340 0.021 0.000 0.260 63 L C 0.227 177.087 176.870 -0.017 0.000 0.975 63 L CA 1.185 56.039 54.840 0.024 0.000 0.920 63 L CB 0.879 42.986 42.059 0.080 0.000 1.234 63 L HN 1.333 nan 8.230 nan 0.000 0.429 64 G N 3.980 112.781 108.800 0.002 0.000 2.512 64 G HA2 -0.183 3.789 3.960 0.021 0.000 0.240 64 G HA3 -0.183 3.789 3.960 0.021 0.000 0.240 64 G C -0.351 174.406 174.900 -0.240 0.000 1.246 64 G CA 0.010 44.974 45.100 -0.227 0.000 0.919 64 G HN 0.698 nan 8.290 nan 0.000 0.577 65 R N 0.804 121.035 120.500 -0.448 0.000 2.687 65 R HA 0.348 4.701 4.340 0.021 0.000 0.264 65 R C -1.914 174.247 176.300 -0.232 0.000 1.715 65 R CA -0.864 55.089 56.100 -0.245 0.000 1.633 65 R CB 2.017 32.244 30.300 -0.121 0.000 1.353 65 R HN 0.422 nan 8.270 nan 0.000 0.653 66 P HA -0.077 nan 4.420 nan 0.000 0.230 66 P C -0.537 176.787 177.300 0.039 0.000 1.158 66 P CA 0.625 63.746 63.100 0.035 0.000 0.769 66 P CB 0.285 32.150 31.700 0.275 0.000 0.807 67 D N -0.801 119.589 120.400 -0.018 0.000 2.775 67 D HA -0.122 4.530 4.640 0.021 0.000 0.235 67 D C 0.958 177.241 176.300 -0.028 0.000 1.120 67 D CA 1.449 55.429 54.000 -0.033 0.000 0.708 67 D CB -1.967 38.820 40.800 -0.021 0.000 1.084 67 D HN 0.421 nan 8.370 nan 0.000 0.434 68 G N -0.585 108.208 108.800 -0.011 0.000 2.221 68 G HA2 -0.268 3.704 3.960 0.021 0.000 0.265 68 G HA3 -0.268 3.704 3.960 0.021 0.000 0.265 68 G C 0.148 175.033 174.900 -0.025 0.000 1.041 68 G CA 0.613 45.703 45.100 -0.016 0.000 0.807 68 G HN 0.568 nan 8.290 nan 0.000 0.502 69 S N 0.536 116.234 115.700 -0.004 0.000 2.605 69 S HA 0.600 5.083 4.470 0.021 0.000 0.308 69 S C -2.506 171.943 174.600 -0.252 0.000 1.113 69 S CA -1.053 57.093 58.200 -0.090 0.000 1.049 69 S CB 2.454 65.620 63.200 -0.056 0.000 1.001 69 S HN 0.121 nan 8.310 nan 0.000 0.480 70 P HA 0.147 nan 4.420 nan 0.000 0.257 70 P C -0.722 176.075 177.300 -0.838 0.000 1.189 70 P CA 0.544 63.066 63.100 -0.963 0.000 0.780 70 P CB -0.003 31.391 31.700 -0.511 0.000 0.772 71 M N 6.426 125.299 119.600 -1.212 0.000 2.693 71 M HA 0.195 4.687 4.480 0.021 0.000 0.224 71 M C -1.654 174.580 176.300 -0.109 0.000 1.149 71 M CA -1.618 53.459 55.300 -0.373 0.000 0.622 71 M CB 2.170 34.777 32.600 0.011 0.000 1.443 71 M HN 0.164 nan 8.290 nan 0.000 0.431 72 P HA -0.123 nan 4.420 nan 0.000 0.219 72 P C 0.191 177.566 177.300 0.125 0.000 1.146 72 P CA 1.498 64.705 63.100 0.179 0.000 0.808 72 P CB 0.222 31.993 31.700 0.119 0.000 0.779 73 D N -0.962 119.452 120.400 0.024 0.000 2.349 73 D HA 0.026 4.678 4.640 0.021 0.000 0.215 73 D C 2.122 178.382 176.300 -0.067 0.000 1.016 73 D CA 1.048 55.042 54.000 -0.010 0.000 0.870 73 D CB 0.067 40.849 40.800 -0.029 0.000 0.917 73 D HN 0.208 nan 8.370 nan 0.000 0.524 74 K N -0.184 120.147 120.400 -0.114 0.000 2.380 74 K HA 0.182 4.515 4.320 0.021 0.000 0.200 74 K C 0.170 176.473 176.600 -0.495 0.000 1.201 74 K CA 0.271 56.322 56.287 -0.393 0.000 0.916 74 K CB -0.049 nan 32.500 nan 0.000 1.187 74 K HN 0.162 nan 8.250 nan 0.000 0.498 75 Y N 1.002 121.444 120.300 0.236 0.000 2.470 75 Y HA 0.536 5.098 4.550 0.019 0.000 0.352 75 Y C 0.055 176.118 175.900 0.271 0.000 0.967 75 Y CA -1.230 57.015 58.100 0.241 0.000 1.121 75 Y CB 1.028 39.650 38.460 0.269 0.000 1.149 75 Y HN 0.089 nan 8.280 nan 0.000 0.641 76 S N 0.990 116.873 115.700 0.305 0.000 2.480 76 S HA 0.396 4.878 4.470 0.021 0.000 0.286 76 S C 0.871 175.548 174.600 0.127 0.000 1.180 76 S CA -0.491 57.871 58.200 0.271 0.000 1.075 76 S CB 0.681 64.028 63.200 0.246 0.000 0.996 76 S HN 0.713 nan 8.310 nan 0.000 0.487 77 L N 4.477 125.779 121.223 0.132 0.000 2.627 77 L HA 0.048 4.400 4.340 0.021 0.000 0.233 77 L C 2.393 179.073 176.870 -0.316 0.000 1.144 77 L CA 0.270 55.128 54.840 0.030 0.000 0.892 77 L CB -0.229 41.944 42.059 0.191 0.000 1.039 77 L HN 0.802 nan 8.230 nan 0.000 0.442 78 Q N 0.865 120.340 119.800 -0.543 0.000 2.030 78 Q HA -0.202 4.150 4.340 0.021 0.000 0.204 78 Q C -0.558 175.170 176.000 -0.452 0.000 0.986 78 Q CA 1.875 57.124 55.803 -0.924 0.000 0.843 78 Q CB -0.535 27.903 28.738 -0.499 0.000 0.904 78 Q HN 0.329 nan 8.270 nan 0.000 0.420 79 P HA -0.137 nan 4.420 nan 0.000 0.219 79 P C 1.019 178.229 177.300 -0.151 0.000 1.146 79 P CA 1.042 64.052 63.100 -0.149 0.000 0.808 79 P CB 0.032 31.679 31.700 -0.087 0.000 0.779 80 V N -0.501 119.315 119.914 -0.163 0.000 2.871 80 V HA -0.114 4.018 4.120 0.021 0.000 0.256 80 V C 2.356 178.361 176.094 -0.149 0.000 1.082 80 V CA 1.743 63.952 62.300 -0.152 0.000 1.105 80 V CB -1.513 30.256 31.823 -0.091 0.000 0.713 80 V HN 0.109 nan 8.190 nan 0.000 0.473 81 A N 0.285 122.996 122.820 -0.180 0.000 1.929 81 A HA -0.079 4.253 4.320 0.021 0.000 0.216 81 A C 2.291 179.823 177.584 -0.087 0.000 1.176 81 A CA 1.726 53.693 52.037 -0.116 0.000 0.628 81 A CB -0.394 18.487 19.000 -0.198 0.000 0.816 81 A HN 0.377 nan 8.150 nan 0.000 0.444 82 V N -0.096 119.750 119.914 -0.112 0.000 2.379 82 V HA -0.188 3.945 4.120 0.021 0.000 0.245 82 V C 2.457 178.508 176.094 -0.072 0.000 1.044 82 V CA 2.166 64.420 62.300 -0.076 0.000 1.036 82 V CB -0.859 30.918 31.823 -0.076 0.000 0.664 82 V HN 0.631 nan 8.190 nan 0.000 0.453 83 E N 0.667 120.809 120.200 -0.097 0.000 2.072 83 E HA -0.199 4.164 4.350 0.021 0.000 0.191 83 E C 1.921 178.457 176.600 -0.106 0.000 0.985 83 E CA 1.195 57.532 56.400 -0.104 0.000 0.801 83 E CB -0.384 29.234 29.700 -0.137 0.000 0.750 83 E HN 0.419 nan 8.360 nan 0.000 0.452 84 L N 0.551 121.703 121.223 -0.118 0.000 2.027 84 L HA -0.141 4.212 4.340 0.021 0.000 0.206 84 L C 2.437 179.287 176.870 -0.033 0.000 1.074 84 L CA 1.992 56.778 54.840 -0.090 0.000 0.745 84 L CB -0.948 41.077 42.059 -0.057 0.000 0.898 84 L HN 0.007 nan 8.230 nan 0.000 0.433 85 K N -0.592 119.796 120.400 -0.020 0.000 2.089 85 K HA -0.216 4.116 4.320 0.021 0.000 0.210 85 K C 2.486 179.082 176.600 -0.008 0.000 1.048 85 K CA 1.784 58.069 56.287 -0.003 0.000 0.926 85 K CB -1.008 31.491 32.500 -0.003 0.000 0.714 85 K HN 0.864 nan 8.250 nan 0.000 0.448 86 S N 0.183 115.870 115.700 -0.021 0.000 2.387 86 S HA 0.003 4.486 4.470 0.021 0.000 0.226 86 S C 2.101 176.691 174.600 -0.017 0.000 1.026 86 S CA 1.419 59.608 58.200 -0.019 0.000 0.972 86 S CB -0.390 62.794 63.200 -0.026 0.000 0.814 86 S HN 0.481 nan 8.310 nan 0.000 0.477 87 L N 0.107 121.315 121.223 -0.025 0.000 2.240 87 L HA 0.197 4.550 4.340 0.021 0.000 0.211 87 L C 2.424 179.294 176.870 -0.000 0.000 1.106 87 L CA 0.767 55.595 54.840 -0.019 0.000 0.793 87 L CB -0.359 41.678 42.059 -0.037 0.000 0.927 87 L HN 0.310 nan 8.230 nan 0.000 0.446 88 L N -0.882 120.345 121.223 0.007 0.000 2.354 88 L HA 0.147 4.500 4.340 0.021 0.000 0.212 88 L C 1.644 178.526 176.870 0.019 0.000 1.091 88 L CA 0.705 55.559 54.840 0.023 0.000 0.828 88 L CB -0.092 41.989 42.059 0.036 0.000 0.973 88 L HN 0.445 nan 8.230 nan 0.000 0.461 89 G N 0.224 109.031 108.800 0.012 0.000 2.189 89 G HA2 -0.263 3.710 3.960 0.021 0.000 0.267 89 G HA3 -0.263 3.710 3.960 0.021 0.000 0.267 89 G C 0.433 175.342 174.900 0.015 0.000 0.975 89 G CA 0.311 45.417 45.100 0.011 0.000 0.644 89 G HN 0.183 nan 8.290 nan 0.000 0.537 90 K N 0.521 120.934 120.400 0.021 0.000 2.238 90 K HA 0.397 4.729 4.320 0.021 0.000 0.239 90 K C -0.465 176.152 176.600 0.029 0.000 0.987 90 K CA -0.762 55.540 56.287 0.025 0.000 0.857 90 K CB 1.006 33.525 32.500 0.031 0.000 1.154 90 K HN 0.163 nan 8.250 nan 0.000 0.439 91 D N 1.306 121.725 120.400 0.031 0.000 2.341 91 D HA 0.191 4.843 4.640 0.021 0.000 0.245 91 D C -0.610 175.719 176.300 0.050 0.000 1.106 91 D CA -0.029 53.993 54.000 0.036 0.000 0.905 91 D CB 1.272 42.093 40.800 0.034 0.000 1.202 91 D HN 0.207 nan 8.370 nan 0.000 0.426 92 V N 1.029 120.979 119.914 0.061 0.000 2.577 92 V HA 0.436 4.568 4.120 0.021 0.000 0.303 92 V C -0.650 175.510 176.094 0.112 0.000 1.042 92 V CA -1.099 61.252 62.300 0.086 0.000 0.872 92 V CB 1.612 33.492 31.823 0.095 0.000 0.998 92 V HN 0.292 nan 8.190 nan 0.000 0.423 93 L N 5.894 127.185 121.223 0.112 0.000 2.278 93 L HA 0.576 4.928 4.340 0.021 0.000 0.287 93 L C -0.648 176.331 176.870 0.181 0.000 1.072 93 L CA -0.079 54.834 54.840 0.121 0.000 0.819 93 L CB 0.518 42.620 42.059 0.072 0.000 1.176 93 L HN 0.772 nan 8.230 nan 0.000 0.435 94 F N 6.034 126.010 119.950 0.044 0.000 2.410 94 F HA 0.582 5.122 4.527 0.021 0.000 0.349 94 F C -0.950 174.881 175.800 0.051 0.000 1.117 94 F CA -0.750 57.281 58.000 0.051 0.000 1.104 94 F CB 0.803 39.835 39.000 0.054 0.000 1.122 94 F HN 0.323 nan 8.300 nan 0.000 0.483 95 L N 6.672 127.509 121.223 -0.645 0.000 2.317 95 L HA 0.423 4.775 4.340 0.021 0.000 0.281 95 L C 1.072 177.483 176.870 -0.766 0.000 1.024 95 L CA -0.759 53.777 54.840 -0.507 0.000 0.810 95 L CB 1.483 43.397 42.059 -0.243 0.000 1.240 95 L HN 0.772 nan 8.230 nan 0.000 0.427 96 K N 0.858 121.018 120.400 -0.400 0.000 2.574 96 K HA -0.033 4.299 4.320 0.021 0.000 0.193 96 K C 0.220 176.779 176.600 -0.068 0.000 1.035 96 K CA 1.155 57.315 56.287 -0.212 0.000 0.982 96 K CB -0.476 32.001 32.500 -0.039 0.000 0.795 96 K HN 0.718 nan 8.250 nan 0.000 0.491 97 D N -3.022 117.324 120.400 -0.090 0.000 2.664 97 D HA 0.344 4.996 4.640 0.021 0.000 0.292 97 D C 0.202 176.506 176.300 0.008 0.000 1.214 97 D CA 0.094 54.125 54.000 0.052 0.000 0.932 97 D CB 1.587 42.445 40.800 0.097 0.000 1.420 97 D HN 0.128 nan 8.370 nan 0.000 0.471 98 C N -0.141 119.204 119.300 0.074 0.000 3.559 98 C HA 0.687 5.159 4.460 0.021 0.000 0.314 98 C C 0.187 175.110 174.990 -0.113 0.000 1.419 98 C CA 0.050 59.061 59.018 -0.012 0.000 1.775 98 C CB -0.884 26.878 27.740 0.037 0.000 2.430 98 C HN 0.360 nan 8.230 nan 0.000 0.686 99 V N -2.012 117.845 119.914 -0.095 0.000 3.206 99 V HA 1.028 5.160 4.120 0.021 0.000 0.305 99 V C 0.053 176.110 176.094 -0.061 0.000 1.257 99 V CA 0.037 62.235 62.300 -0.170 0.000 1.057 99 V CB 0.673 32.298 31.823 -0.330 0.000 1.075 99 V HN 1.770 nan 8.190 nan 0.000 0.443 100 G N 0.949 109.711 108.800 -0.063 0.000 2.479 100 G HA2 0.127 4.100 3.960 0.021 0.000 0.686 100 G HA3 0.127 4.100 3.960 0.021 0.000 0.686 100 G C -2.506 172.380 174.900 -0.023 0.000 1.295 100 G CA -0.003 45.088 45.100 -0.016 0.000 0.922 100 G HN 0.752 nan 8.290 nan 0.000 0.582 101 P HA -0.033 nan 4.420 nan 0.000 0.213 101 P C 1.743 179.036 177.300 -0.013 0.000 1.170 101 P CA 1.870 64.963 63.100 -0.011 0.000 0.898 101 P CB 0.052 31.750 31.700 -0.003 0.000 0.787 102 E N -0.284 119.911 120.200 -0.007 0.000 2.065 102 E HA -0.161 4.201 4.350 0.021 0.000 0.201 102 E C 2.145 178.734 176.600 -0.018 0.000 1.016 102 E CA 1.293 57.688 56.400 -0.009 0.000 0.818 102 E CB -1.392 28.306 29.700 -0.004 0.000 0.749 102 E HN 0.077 nan 8.360 nan 0.000 0.453 103 V N 1.440 121.339 119.914 -0.025 0.000 2.343 103 V HA -0.237 3.896 4.120 0.021 0.000 0.247 103 V C 2.329 178.400 176.094 -0.037 0.000 1.051 103 V CA 1.902 64.180 62.300 -0.037 0.000 1.036 103 V CB -0.493 31.301 31.823 -0.049 0.000 0.654 103 V HN 0.247 nan 8.190 nan 0.000 0.451 104 E N 0.216 120.393 120.200 -0.039 0.000 2.118 104 E HA -0.261 4.101 4.350 0.021 0.000 0.195 104 E C 2.229 178.813 176.600 -0.026 0.000 0.992 104 E CA 1.555 57.931 56.400 -0.039 0.000 0.804 104 E CB -0.058 29.617 29.700 -0.041 0.000 0.741 104 E HN 0.721 nan 8.360 nan 0.000 0.458 105 K N -0.030 120.358 120.400 -0.020 0.000 2.167 105 K HA 0.079 4.411 4.320 0.021 0.000 0.203 105 K C 2.140 178.733 176.600 -0.012 0.000 1.052 105 K CA 0.981 57.260 56.287 -0.014 0.000 0.956 105 K CB -0.022 32.473 32.500 -0.010 0.000 0.735 105 K HN -0.022 nan 8.250 nan 0.000 0.451 106 A N 1.258 124.070 122.820 -0.014 0.000 2.019 106 A HA -0.093 4.239 4.320 0.021 0.000 0.219 106 A C 1.891 179.470 177.584 -0.009 0.000 1.164 106 A CA 1.098 53.129 52.037 -0.010 0.000 0.644 106 A CB -0.680 18.311 19.000 -0.015 0.000 0.805 106 A HN 0.515 nan 8.150 nan 0.000 0.449 107 C N -0.415 118.876 119.300 -0.014 0.000 2.754 107 C HA 0.606 5.078 4.460 0.021 0.000 0.276 107 C C 1.271 176.255 174.990 -0.010 0.000 1.264 107 C CA -0.467 58.544 59.018 -0.011 0.000 1.700 107 C CB -1.650 26.079 27.740 -0.018 0.000 1.885 107 C HN 0.600 nan 8.230 nan 0.000 0.607 108 A N 0.791 123.605 122.820 -0.010 0.000 2.276 108 A HA 0.528 4.861 4.320 0.021 0.000 0.316 108 A C 0.262 177.844 177.584 -0.004 0.000 1.229 108 A CA -0.017 52.015 52.037 -0.008 0.000 0.851 108 A CB 0.033 19.027 19.000 -0.010 0.000 1.165 108 A HN 0.496 nan 8.150 nan 0.000 0.513 109 D N 1.365 121.763 120.400 -0.003 0.000 2.697 109 D HA -0.115 4.537 4.640 0.021 0.000 0.235 109 D C -1.672 174.628 176.300 0.001 0.000 1.167 109 D CA 1.007 55.007 54.000 -0.001 0.000 0.656 109 D CB -0.589 40.210 40.800 -0.001 0.000 1.025 109 D HN 0.454 nan 8.370 nan 0.000 0.419 110 P HA 0.430 nan 4.420 nan 0.000 0.279 110 P C -0.645 176.658 177.300 0.006 0.000 1.276 110 P CA -0.623 62.480 63.100 0.005 0.000 0.801 110 P CB 0.739 32.443 31.700 0.007 0.000 1.127 111 A N 0.581 123.406 122.820 0.008 0.000 2.492 111 A HA 0.447 4.779 4.320 0.021 0.000 0.254 111 A C 0.810 178.399 177.584 0.008 0.000 1.091 111 A CA -0.038 52.004 52.037 0.008 0.000 0.768 111 A CB -0.954 18.052 19.000 0.010 0.000 1.028 111 A HN 0.690 nan 8.150 nan 0.000 0.498 112 A N 2.174 124.997 122.820 0.005 0.000 2.587 112 A HA 0.431 4.763 4.320 0.021 0.000 0.233 112 A C 1.660 179.248 177.584 0.006 0.000 1.049 112 A CA 0.904 52.943 52.037 0.004 0.000 0.754 112 A CB -0.633 18.367 19.000 0.000 0.000 0.977 112 A HN 2.807 nan 8.150 nan 0.000 0.509 113 G N 1.331 110.135 108.800 0.006 0.000 2.198 113 G HA2 -0.165 3.808 3.960 0.021 0.000 0.260 113 G HA3 -0.165 3.808 3.960 0.021 0.000 0.260 113 G C 0.353 175.263 174.900 0.018 0.000 1.025 113 G CA 0.508 45.614 45.100 0.009 0.000 0.769 113 G HN 1.213 nan 8.290 nan 0.000 0.507 114 S N -0.816 114.896 115.700 0.019 0.000 2.513 114 S HA 0.553 5.035 4.470 0.021 0.000 0.276 114 S C 0.485 175.105 174.600 0.034 0.000 1.254 114 S CA -0.396 57.820 58.200 0.026 0.000 1.053 114 S CB 1.517 64.730 63.200 0.022 0.000 0.958 114 S HN 0.647 nan 8.310 nan 0.000 0.491 115 V N 6.355 126.297 119.914 0.045 0.000 2.328 115 V HA 0.474 4.606 4.120 0.021 0.000 0.278 115 V C -0.387 175.750 176.094 0.071 0.000 1.021 115 V CA -0.459 61.877 62.300 0.060 0.000 0.838 115 V CB 0.739 32.604 31.823 0.070 0.000 0.999 115 V HN 0.713 nan 8.190 nan 0.000 0.447 116 I N 5.845 126.456 120.570 0.068 0.000 2.406 116 I HA 0.456 4.638 4.170 0.021 0.000 0.290 116 I C -0.716 175.458 176.117 0.095 0.000 0.999 116 I CA -0.586 60.758 61.300 0.073 0.000 1.124 116 I CB 1.916 39.940 38.000 0.039 0.000 1.289 116 I HN 0.415 nan 8.210 nan 0.000 0.441 117 L N 7.658 128.971 121.223 0.150 0.000 2.305 117 L HA 0.567 4.919 4.340 0.021 0.000 0.284 117 L C -0.913 176.057 176.870 0.166 0.000 1.013 117 L CA -0.344 54.620 54.840 0.206 0.000 0.819 117 L CB 0.987 43.245 42.059 0.332 0.000 1.227 117 L HN 0.339 nan 8.230 nan 0.000 0.417 118 L N 2.948 124.227 121.223 0.092 0.000 2.454 118 L HA 0.483 4.836 4.340 0.021 0.000 0.256 118 L C 0.343 177.246 176.870 0.056 0.000 1.136 118 L CA -0.170 54.670 54.840 0.000 0.000 0.804 118 L CB 0.730 42.785 42.059 -0.006 0.000 1.181 118 L HN 0.696 nan 8.230 nan 0.000 0.469 119 E N 0.535 120.710 120.200 -0.041 0.000 2.314 119 E HA 0.089 4.451 4.350 0.021 0.000 0.262 119 E C -0.159 176.433 176.600 -0.012 0.000 1.093 119 E CA -0.460 55.964 56.400 0.041 0.000 0.908 119 E CB 0.437 30.134 29.700 -0.004 0.000 1.091 119 E HN 0.404 nan 8.360 nan 0.000 0.425 120 N N 2.851 121.433 118.700 -0.197 0.000 2.047 120 N HA -0.153 4.599 4.740 0.021 0.000 0.292 120 N C 0.581 175.964 175.510 -0.212 0.000 1.356 120 N CA 0.439 53.244 53.050 -0.408 0.000 0.836 120 N CB 0.154 37.918 38.487 -1.206 0.000 1.113 120 N HN 0.560 nan 8.380 nan 0.000 0.495 121 L N 3.490 124.724 121.223 0.019 0.000 2.265 121 L HA -0.091 4.261 4.340 0.021 0.000 0.215 121 L C 2.129 179.106 176.870 0.179 0.000 1.117 121 L CA 0.967 55.923 54.840 0.193 0.000 0.782 121 L CB -0.125 42.064 42.059 0.216 0.000 0.914 121 L HN 0.455 nan 8.230 nan 0.000 0.441 122 R N -0.983 119.547 120.500 0.050 0.000 2.323 122 R HA -0.009 4.343 4.340 0.021 0.000 0.198 122 R C 1.159 177.576 176.300 0.196 0.000 0.988 122 R CA 0.116 56.240 56.100 0.040 0.000 1.041 122 R CB 0.083 30.372 30.300 -0.018 0.000 0.926 122 R HN 0.151 nan 8.270 nan 0.000 0.476 123 F N -0.373 119.611 119.950 0.056 0.000 2.802 123 F HA 0.084 4.626 4.527 0.024 0.000 0.300 123 F C 0.025 175.661 175.800 -0.273 0.000 1.168 123 F CA 0.245 58.204 58.000 -0.068 0.000 1.433 123 F CB -0.436 38.531 39.000 -0.055 0.000 1.115 123 F HN -0.016 nan 8.300 nan 0.000 0.582 124 H N -2.068 117.073 119.070 0.118 0.000 2.600 124 H HA 0.311 4.879 4.556 0.020 0.000 0.357 124 H C 0.977 176.178 175.328 -0.211 0.000 1.106 124 H CA -0.565 55.448 56.048 -0.058 0.000 1.193 124 H CB 2.031 31.723 29.762 -0.117 0.000 1.594 124 H HN -0.195 nan 8.280 nan 0.000 0.526 125 V N -0.114 119.745 119.914 -0.092 0.000 3.305 125 V HA -0.058 4.074 4.120 0.021 0.000 0.269 125 V C 1.093 177.034 176.094 -0.255 0.000 1.157 125 V CA 1.261 63.471 62.300 -0.150 0.000 1.157 125 V CB -0.297 31.467 31.823 -0.099 0.000 0.772 125 V HN 0.629 nan 8.190 nan 0.000 0.498 126 E N 0.886 120.829 120.200 -0.430 0.000 2.358 126 E HA -0.060 4.303 4.350 0.021 0.000 0.195 126 E C 1.922 178.123 176.600 -0.665 0.000 1.010 126 E CA 0.972 57.018 56.400 -0.591 0.000 0.856 126 E CB -0.120 29.081 29.700 -0.833 0.000 0.795 126 E HN 0.817 nan 8.360 nan 0.000 0.504 127 E N 1.517 121.302 120.200 -0.692 0.000 2.001 127 E HA -0.189 4.173 4.350 0.021 0.000 0.193 127 E C 1.576 177.969 176.600 -0.345 0.000 0.994 127 E CA 1.703 57.881 56.400 -0.371 0.000 0.815 127 E CB -0.070 29.493 29.700 -0.227 0.000 0.770 127 E HN 0.262 nan 8.360 nan 0.000 0.453 128 E N -1.331 118.576 120.200 -0.488 0.000 2.107 128 E HA 0.032 4.394 4.350 0.021 0.000 0.191 128 E C 1.106 177.556 176.600 -0.250 0.000 0.982 128 E CA 0.730 56.769 56.400 -0.602 0.000 0.809 128 E CB 0.016 29.390 29.700 -0.544 0.000 0.756 128 E HN 0.535 nan 8.360 nan 0.000 0.459 129 G N -0.237 108.436 108.800 -0.212 0.000 2.201 129 G HA2 -0.186 3.786 3.960 0.021 0.000 0.212 129 G HA3 -0.186 3.786 3.960 0.021 0.000 0.212 129 G C 0.170 175.006 174.900 -0.108 0.000 0.994 129 G CA 0.273 45.293 45.100 -0.133 0.000 0.644 129 G HN 0.541 nan 8.290 nan 0.000 0.508 130 K N -0.842 119.485 120.400 -0.121 0.000 2.555 130 K HA 1.065 5.397 4.320 0.021 0.000 0.279 130 K C 0.441 176.985 176.600 -0.093 0.000 0.986 130 K CA 0.665 56.898 56.287 -0.089 0.000 0.880 130 K CB 1.377 nan 32.500 nan 0.000 1.474 130 K HN 2.084 nan 8.250 nan 0.000 0.433 131 G N 0.155 108.915 108.800 -0.068 0.000 2.393 131 G HA2 0.548 4.520 3.960 0.021 0.000 0.264 131 G HA3 0.548 4.520 3.960 0.021 0.000 0.264 131 G C -1.649 173.226 174.900 -0.041 0.000 1.221 131 G CA -0.113 44.952 45.100 -0.058 0.000 0.912 131 G HN 0.848 nan 8.290 nan 0.000 0.483 132 K N 0.200 120.579 120.400 -0.035 0.000 2.512 132 K HA 0.597 4.929 4.320 0.021 0.000 0.263 132 K C -1.493 175.090 176.600 -0.027 0.000 0.966 132 K CA -0.939 55.332 56.287 -0.026 0.000 0.851 132 K CB 2.495 34.984 32.500 -0.018 0.000 1.395 132 K HN 0.715 nan 8.250 nan 0.000 0.440 133 D N 0.016 120.401 120.400 -0.025 0.000 2.549 133 D HA 0.359 5.012 4.640 0.021 0.000 0.270 133 D C 0.854 177.140 176.300 -0.024 0.000 1.181 133 D CA -0.716 53.268 54.000 -0.027 0.000 1.070 133 D CB 0.535 41.320 40.800 -0.024 0.000 1.154 133 D HN 0.438 nan 8.370 nan 0.000 0.602 134 A N -0.158 122.646 122.820 -0.026 0.000 1.940 134 A HA -0.193 4.139 4.320 0.021 0.000 0.219 134 A C 2.100 179.673 177.584 -0.017 0.000 1.176 134 A CA 2.345 54.368 52.037 -0.024 0.000 0.631 134 A CB -1.203 17.782 19.000 -0.026 0.000 0.814 134 A HN 0.505 nan 8.150 nan 0.000 0.446 135 S N -1.806 113.884 115.700 -0.016 0.000 2.469 135 S HA 0.162 4.644 4.470 0.021 0.000 0.238 135 S C 1.509 176.102 174.600 -0.011 0.000 0.998 135 S CA 1.684 59.876 58.200 -0.012 0.000 0.957 135 S CB -0.465 62.728 63.200 -0.012 0.000 0.764 135 S HN 1.890 nan 8.310 nan 0.000 0.514 136 G N 0.571 109.364 108.800 -0.012 0.000 2.195 136 G HA2 -0.209 3.763 3.960 0.021 0.000 0.246 136 G HA3 -0.209 3.763 3.960 0.021 0.000 0.246 136 G C -0.065 174.829 174.900 -0.010 0.000 0.984 136 G CA 0.020 45.114 45.100 -0.009 0.000 0.633 136 G HN 0.532 nan 8.290 nan 0.000 0.525 137 N N 1.455 120.147 118.700 -0.012 0.000 2.530 137 N HA 0.508 5.260 4.740 0.021 0.000 0.273 137 N C 0.479 175.980 175.510 -0.015 0.000 1.173 137 N CA 0.764 53.806 53.050 -0.012 0.000 0.967 137 N CB 0.929 39.408 38.487 -0.012 0.000 1.109 137 N HN 0.780 nan 8.380 nan 0.000 0.453 138 K N 0.990 121.380 120.400 -0.016 0.000 2.312 138 K HA 0.344 4.677 4.320 0.021 0.000 0.287 138 K C -0.237 176.350 176.600 -0.022 0.000 1.062 138 K CA -0.488 55.788 56.287 -0.020 0.000 0.934 138 K CB 0.649 33.138 32.500 -0.018 0.000 1.027 138 K HN 0.408 nan 8.250 nan 0.000 0.478 139 V N 0.796 120.694 119.914 -0.027 0.000 3.019 139 V HA 0.920 5.052 4.120 0.021 0.000 0.317 139 V C -0.076 175.997 176.094 -0.034 0.000 1.094 139 V CA -0.166 62.117 62.300 -0.028 0.000 1.000 139 V CB 1.922 33.729 31.823 -0.028 0.000 1.060 139 V HN 1.204 nan 8.190 nan 0.000 0.443 140 K N 2.495 122.876 120.400 -0.032 0.000 2.316 140 K HA 0.924 5.257 4.320 0.021 0.000 0.251 140 K C -0.183 176.394 176.600 -0.039 0.000 0.934 140 K CA -0.221 56.044 56.287 -0.037 0.000 0.802 140 K CB 1.488 33.971 32.500 -0.029 0.000 1.171 140 K HN 1.735 nan 8.250 nan 0.000 0.426 141 A N 1.157 123.947 122.820 -0.050 0.000 2.407 141 A HA 0.438 4.771 4.320 0.021 0.000 0.248 141 A C -0.002 177.561 177.584 -0.034 0.000 1.082 141 A CA -0.192 51.813 52.037 -0.052 0.000 0.785 141 A CB 0.098 19.051 19.000 -0.079 0.000 1.020 141 A HN 0.770 nan 8.150 nan 0.000 0.489 142 E N 1.791 121.976 120.200 -0.025 0.000 2.227 142 E HA 0.197 4.559 4.350 0.021 0.000 0.282 142 E C -1.640 174.954 176.600 -0.010 0.000 1.015 142 E CA -1.849 54.543 56.400 -0.014 0.000 0.823 142 E CB 1.122 30.818 29.700 -0.007 0.000 1.081 142 E HN 0.360 nan 8.360 nan 0.000 0.396 143 P HA -0.212 nan 4.420 nan 0.000 0.217 143 P C 0.778 178.080 177.300 0.004 0.000 1.148 143 P CA 1.372 64.471 63.100 -0.003 0.000 0.828 143 P CB 0.251 31.949 31.700 -0.004 0.000 0.783 144 A N -0.415 122.408 122.820 0.005 0.000 1.929 144 A HA -0.159 4.173 4.320 0.021 0.000 0.216 144 A C 2.123 179.719 177.584 0.020 0.000 1.176 144 A CA 1.367 53.410 52.037 0.010 0.000 0.628 144 A CB -0.769 18.236 19.000 0.008 0.000 0.816 144 A HN 0.036 nan 8.150 nan 0.000 0.444 145 K N -0.113 120.299 120.400 0.019 0.000 2.057 145 K HA -0.015 4.317 4.320 0.021 0.000 0.206 145 K C 1.865 178.498 176.600 0.055 0.000 1.050 145 K CA 0.847 57.154 56.287 0.034 0.000 0.935 145 K CB -0.476 32.033 32.500 0.016 0.000 0.715 145 K HN 0.423 nan 8.250 nan 0.000 0.439 146 I N 2.167 122.755 120.570 0.030 0.000 2.163 146 I HA -0.270 3.912 4.170 0.021 0.000 0.243 146 I C 2.787 178.956 176.117 0.087 0.000 1.085 146 I CA 1.797 63.124 61.300 0.046 0.000 1.347 146 I CB -1.332 36.674 38.000 0.010 0.000 1.044 146 I HN 0.190 nan 8.210 nan 0.000 0.408 147 K N 0.631 121.061 120.400 0.049 0.000 2.057 147 K HA -0.172 4.160 4.320 0.021 0.000 0.207 147 K C 2.220 178.844 176.600 0.040 0.000 1.049 147 K CA 2.134 58.442 56.287 0.035 0.000 0.931 147 K CB -1.871 30.639 32.500 0.016 0.000 0.714 147 K HN 0.562 nan 8.250 nan 0.000 0.440 148 T N -0.165 114.420 114.554 0.052 0.000 2.674 148 T HA -0.035 4.328 4.350 0.021 0.000 0.265 148 T C 1.950 176.682 174.700 0.053 0.000 1.039 148 T CA 1.861 63.986 62.100 0.043 0.000 1.150 148 T CB -0.456 68.442 68.868 0.051 0.000 0.864 148 T HN 0.413 nan 8.240 nan 0.000 0.427 149 F N 1.721 121.636 119.950 -0.058 0.000 2.065 149 F HA -0.179 4.359 4.527 0.019 0.000 0.298 149 F C 2.755 178.508 175.800 -0.078 0.000 1.112 149 F CA 1.771 59.719 58.000 -0.087 0.000 1.212 149 F CB 0.032 38.981 39.000 -0.086 0.000 0.975 149 F HN 0.076 nan 8.300 nan 0.000 0.476 150 R N 0.079 120.627 120.500 0.080 0.000 2.152 150 R HA -0.133 4.219 4.340 0.021 0.000 0.232 150 R C 2.304 178.540 176.300 -0.106 0.000 1.117 150 R CA 1.038 57.119 56.100 -0.031 0.000 0.981 150 R CB -0.793 29.525 30.300 0.030 0.000 0.870 150 R HN 0.423 nan 8.270 nan 0.000 0.451 151 A N 0.410 123.183 122.820 -0.078 0.000 1.929 151 A HA -0.117 4.215 4.320 0.021 0.000 0.216 151 A C 2.196 179.713 177.584 -0.113 0.000 1.176 151 A CA 1.498 53.488 52.037 -0.078 0.000 0.628 151 A CB -0.340 18.634 19.000 -0.045 0.000 0.816 151 A HN 0.285 nan 8.150 nan 0.000 0.444 152 S N -0.776 114.828 115.700 -0.160 0.000 2.368 152 S HA -0.088 4.394 4.470 0.021 0.000 0.224 152 S C 1.855 176.323 174.600 -0.219 0.000 1.029 152 S CA 1.330 59.419 58.200 -0.185 0.000 0.988 152 S CB -0.364 62.699 63.200 -0.229 0.000 0.838 152 S HN 0.273 nan 8.310 nan 0.000 0.462 153 L N 1.886 122.924 121.223 -0.308 0.000 2.083 153 L HA 0.075 4.427 4.340 0.021 0.000 0.209 153 L C 2.611 179.392 176.870 -0.147 0.000 1.083 153 L CA 1.656 56.339 54.840 -0.262 0.000 0.752 153 L CB -1.120 40.745 42.059 -0.324 0.000 0.899 153 L HN 0.284 nan 8.230 nan 0.000 0.433 154 S N -1.049 114.569 115.700 -0.136 0.000 2.447 154 S HA -0.090 4.392 4.470 0.021 0.000 0.233 154 S C 1.778 176.339 174.600 -0.064 0.000 1.006 154 S CA 0.646 58.789 58.200 -0.095 0.000 0.957 154 S CB -0.112 63.031 63.200 -0.095 0.000 0.773 154 S HN 0.376 nan 8.310 nan 0.000 0.507 155 K N 1.250 121.607 120.400 -0.071 0.000 2.366 155 K HA 0.182 4.514 4.320 0.021 0.000 0.198 155 K C 1.560 178.136 176.600 -0.041 0.000 1.044 155 K CA 0.322 56.578 56.287 -0.051 0.000 0.973 155 K CB -0.254 32.213 32.500 -0.055 0.000 0.767 155 K HN 0.409 nan 8.250 nan 0.000 0.475 156 L N 0.068 121.263 121.223 -0.047 0.000 2.362 156 L HA -0.070 4.283 4.340 0.021 0.000 0.219 156 L C 1.285 178.150 176.870 -0.009 0.000 1.134 156 L CA 0.542 55.363 54.840 -0.032 0.000 0.807 156 L CB -0.413 41.622 42.059 -0.039 0.000 0.927 156 L HN 0.122 nan 8.230 nan 0.000 0.447 157 G N -1.786 107.014 108.800 -0.000 0.000 2.663 157 G HA2 0.268 4.241 3.960 0.021 0.000 0.299 157 G HA3 0.268 4.241 3.960 0.021 0.000 0.299 157 G C -0.738 174.172 174.900 0.016 0.000 1.372 157 G CA -0.334 44.775 45.100 0.014 0.000 0.781 157 G HN -0.183 nan 8.290 nan 0.000 0.491 158 D N -1.253 119.160 120.400 0.022 0.000 2.394 158 D HA 0.120 4.772 4.640 0.021 0.000 0.226 158 D C 1.283 177.605 176.300 0.036 0.000 0.990 158 D CA 1.211 55.224 54.000 0.021 0.000 0.902 158 D CB 0.950 41.759 40.800 0.015 0.000 1.038 158 D HN 0.432 nan 8.370 nan 0.000 0.499 159 V N -1.573 118.371 119.914 0.049 0.000 2.960 159 V HA 0.608 4.741 4.120 0.021 0.000 0.315 159 V C -1.167 175.001 176.094 0.123 0.000 1.087 159 V CA -1.144 61.199 62.300 0.072 0.000 0.982 159 V CB 2.169 34.019 31.823 0.046 0.000 1.039 159 V HN 0.050 nan 8.190 nan 0.000 0.437 160 Y N 1.585 121.875 120.300 -0.015 0.000 2.376 160 Y HA 0.815 5.380 4.550 0.026 0.000 0.340 160 Y C -1.053 174.834 175.900 -0.023 0.000 0.965 160 Y CA -0.832 57.257 58.100 -0.020 0.000 1.078 160 Y CB 2.026 40.473 38.460 -0.020 0.000 1.193 160 Y HN 0.653 nan 8.280 nan 0.000 0.452 161 V N 6.421 125.974 119.914 -0.603 0.000 2.540 161 V HA 0.352 4.484 4.120 0.021 0.000 0.302 161 V C -1.001 174.650 176.094 -0.740 0.000 1.035 161 V CA -0.972 61.018 62.300 -0.516 0.000 0.873 161 V CB 1.875 33.534 31.823 -0.273 0.000 0.992 161 V HN 0.854 nan 8.190 nan 0.000 0.428 162 N N 2.396 120.797 118.700 -0.499 0.000 2.417 162 N HA 0.421 5.173 4.740 0.021 0.000 0.274 162 N C -0.609 174.816 175.510 -0.141 0.000 0.987 162 N CA -0.358 52.503 53.050 -0.315 0.000 0.912 162 N CB 1.264 39.676 38.487 -0.125 0.000 1.177 162 N HN 0.662 nan 8.380 nan 0.000 0.490 163 D N 2.203 122.546 120.400 -0.094 0.000 2.556 163 D HA 0.220 4.872 4.640 0.021 0.000 0.237 163 D C -0.460 175.878 176.300 0.063 0.000 1.296 163 D CA -0.060 53.933 54.000 -0.012 0.000 0.807 163 D CB 0.652 41.435 40.800 -0.027 0.000 1.084 163 D HN 0.531 nan 8.370 nan 0.000 0.510 164 A N 0.867 123.719 122.820 0.054 0.000 3.056 164 A HA 0.189 4.522 4.320 0.021 0.000 0.274 164 A C 0.966 178.644 177.584 0.157 0.000 1.661 164 A CA -0.459 51.633 52.037 0.092 0.000 1.363 164 A CB -1.252 17.784 19.000 0.059 0.000 1.139 164 A HN 0.317 nan 8.150 nan 0.000 0.598 165 F N 1.853 121.843 119.950 0.067 0.000 2.134 165 F HA -0.059 4.482 4.527 0.022 0.000 0.299 165 F C 2.070 177.914 175.800 0.074 0.000 1.097 165 F CA 2.049 60.095 58.000 0.077 0.000 1.264 165 F CB -0.045 39.017 39.000 0.103 0.000 1.001 165 F HN 0.472 nan 8.300 nan 0.000 0.479 166 G N -1.314 107.503 108.800 0.028 0.000 2.501 166 G HA2 -0.189 3.783 3.960 0.021 0.000 0.220 166 G HA3 -0.189 3.783 3.960 0.021 0.000 0.220 166 G C 1.156 176.071 174.900 0.025 0.000 1.114 166 G CA 1.403 46.464 45.100 -0.064 0.000 0.757 166 G HN 0.429 nan 8.290 nan 0.000 0.559 167 T N -0.007 114.602 114.554 0.092 0.000 3.040 167 T HA 0.457 4.819 4.350 0.021 0.000 0.266 167 T C 2.327 177.095 174.700 0.114 0.000 1.005 167 T CA 0.378 62.580 62.100 0.171 0.000 0.906 167 T CB 0.719 69.688 68.868 0.168 0.000 1.082 167 T HN 0.276 nan 8.240 nan 0.000 0.531 168 A N 2.553 125.403 122.820 0.050 0.000 2.032 168 A HA -0.212 4.120 4.320 0.021 0.000 0.221 168 A C 2.035 179.643 177.584 0.041 0.000 1.165 168 A CA 1.707 53.749 52.037 0.008 0.000 0.645 168 A CB -0.692 18.258 19.000 -0.083 0.000 0.807 168 A HN 0.748 nan 8.150 nan 0.000 0.453 169 H N -1.084 117.865 119.070 -0.202 0.000 2.548 169 H HA 0.175 4.744 4.556 0.022 0.000 0.268 169 H C 0.100 175.315 175.328 -0.188 0.000 0.975 169 H CA 0.179 56.122 56.048 -0.175 0.000 1.195 169 H CB -0.299 29.356 29.762 -0.179 0.000 1.397 169 H HN 0.209 nan 8.280 nan 0.000 0.572 170 R N 1.190 121.394 120.500 -0.494 0.000 2.297 170 R HA 0.487 4.839 4.340 0.021 0.000 0.308 170 R C -0.085 175.947 176.300 -0.446 0.000 1.029 170 R CA 0.023 55.720 56.100 -0.672 0.000 0.929 170 R CB 1.063 30.709 30.300 -1.090 0.000 1.046 170 R HN 0.304 nan 8.270 nan 0.000 0.461 171 A N 4.332 126.951 122.820 -0.335 0.000 3.258 171 A HA 0.188 4.520 4.320 0.021 0.000 0.275 171 A C -0.104 177.468 177.584 -0.020 0.000 1.452 171 A CA -0.379 51.578 52.037 -0.132 0.000 1.120 171 A CB -0.590 18.369 19.000 -0.068 0.000 1.107 171 A HN 0.740 nan 8.150 nan 0.000 0.651 172 H N -0.951 118.085 119.070 -0.056 0.000 2.509 172 H HA 0.221 4.789 4.556 0.020 0.000 0.360 172 H C 1.328 176.656 175.328 0.000 0.000 1.398 172 H CA -0.386 55.635 56.048 -0.045 0.000 1.429 172 H CB 0.897 30.620 29.762 -0.064 0.000 1.611 172 H HN 0.379 nan 8.280 nan 0.000 0.606 173 S N 0.204 116.007 115.700 0.172 0.000 2.359 173 S HA -0.199 4.283 4.470 0.021 0.000 0.224 173 S C 2.191 176.878 174.600 0.146 0.000 1.035 173 S CA 1.690 59.987 58.200 0.161 0.000 1.018 173 S CB -0.360 63.000 63.200 0.266 0.000 0.876 173 S HN 0.742 nan 8.310 nan 0.000 0.448 174 S N 0.282 116.096 115.700 0.190 0.000 2.515 174 S HA 0.104 4.586 4.470 0.021 0.000 0.231 174 S C 1.534 176.233 174.600 0.164 0.000 0.987 174 S CA 0.515 58.807 58.200 0.155 0.000 0.936 174 S CB -0.177 63.134 63.200 0.186 0.000 0.766 174 S HN 0.277 nan 8.310 nan 0.000 0.528 175 M N 1.188 120.869 119.600 0.135 0.000 2.534 175 M HA 0.289 4.782 4.480 0.021 0.000 0.263 175 M C 1.672 178.017 176.300 0.075 0.000 1.152 175 M CA 0.748 56.125 55.300 0.129 0.000 1.145 175 M CB -0.001 32.635 32.600 0.060 0.000 1.333 175 M HN 0.476 nan 8.290 nan 0.000 0.477 176 V N -4.170 115.757 119.914 0.021 0.000 3.372 176 V HA 0.543 4.675 4.120 0.021 0.000 0.304 176 V C 1.079 177.142 176.094 -0.053 0.000 1.530 176 V CA 0.524 62.813 62.300 -0.018 0.000 1.080 176 V CB -0.217 31.605 31.823 -0.003 0.000 0.929 176 V HN 0.258 nan 8.190 nan 0.000 0.455 177 G N 0.518 109.281 108.800 -0.062 0.000 2.939 177 G HA2 0.267 4.239 3.960 0.021 0.000 0.216 177 G HA3 0.267 4.239 3.960 0.021 0.000 0.216 177 G C 0.399 175.216 174.900 -0.138 0.000 1.125 177 G CA 0.430 45.492 45.100 -0.062 0.000 0.766 177 G HN 0.405 nan 8.290 nan 0.000 0.541 178 V N 1.931 121.678 119.914 -0.278 0.000 2.485 178 V HA 0.348 4.481 4.120 0.021 0.000 0.287 178 V C 0.634 176.552 176.094 -0.293 0.000 1.022 178 V CA 0.351 62.429 62.300 -0.371 0.000 1.067 178 V CB -0.165 31.190 31.823 -0.781 0.000 0.967 178 V HN 0.430 nan 8.190 nan 0.000 0.479 179 N N 6.486 125.078 118.700 -0.180 0.000 2.801 179 N HA 0.658 5.411 4.740 0.021 0.000 0.235 179 N C -0.698 174.757 175.510 -0.091 0.000 1.069 179 N CA -0.288 52.691 53.050 -0.118 0.000 0.946 179 N CB 0.372 nan 38.487 nan 0.000 1.212 179 N HN 0.630 nan 8.380 nan 0.000 0.509 180 L N 0.835 122.007 121.223 -0.085 0.000 2.409 180 L HA 0.579 4.931 4.340 0.021 0.000 0.262 180 L C -1.232 175.631 176.870 -0.011 0.000 0.992 180 L CA -1.895 52.925 54.840 -0.034 0.000 0.817 180 L CB 2.990 45.047 42.059 -0.004 0.000 1.350 180 L HN 0.267 nan 8.230 nan 0.000 0.411 181 P HA -0.119 nan 4.420 nan 0.000 0.221 181 P C -0.330 176.982 177.300 0.020 0.000 1.145 181 P CA 1.220 64.324 63.100 0.007 0.000 0.795 181 P CB 0.240 31.944 31.700 0.007 0.000 0.775 182 K N -0.073 120.349 120.400 0.038 0.000 2.507 182 K HA 0.400 4.732 4.320 0.021 0.000 0.252 182 K C -0.693 175.969 176.600 0.104 0.000 0.943 182 K CA -0.529 55.791 56.287 0.054 0.000 0.808 182 K CB 2.016 34.542 32.500 0.043 0.000 1.142 182 K HN -0.276 nan 8.250 nan 0.000 0.426 183 K N 1.928 122.396 120.400 0.113 0.000 2.521 183 K HA 0.479 4.812 4.320 0.021 0.000 0.248 183 K C -1.209 175.453 176.600 0.102 0.000 0.978 183 K CA -0.274 56.141 56.287 0.213 0.000 0.947 183 K CB 1.899 34.528 32.500 0.216 0.000 1.165 183 K HN 0.621 nan 8.250 nan 0.000 0.445 184 A N 1.809 124.646 122.820 0.029 0.000 2.324 184 A HA 0.766 5.098 4.320 0.021 0.000 0.330 184 A C 0.126 177.645 177.584 -0.108 0.000 1.165 184 A CA -0.648 51.359 52.037 -0.049 0.000 0.813 184 A CB 1.042 19.994 19.000 -0.080 0.000 1.197 184 A HN 0.678 nan 8.150 nan 0.000 0.484 185 G N 0.727 109.466 108.800 -0.101 0.000 2.372 185 G HA2 0.498 4.471 3.960 0.021 0.000 0.283 185 G HA3 0.498 4.471 3.960 0.021 0.000 0.283 185 G C 0.490 175.267 174.900 -0.203 0.000 1.177 185 G CA 0.247 45.281 45.100 -0.109 0.000 0.842 185 G HN 1.086 nan 8.290 nan 0.000 0.503 186 G N 0.147 108.828 108.800 -0.198 0.000 2.653 186 G HA2 0.336 4.308 3.960 0.021 0.000 0.265 186 G HA3 0.336 4.308 3.960 0.021 0.000 0.265 186 G C 0.634 175.383 174.900 -0.252 0.000 1.237 186 G CA -0.609 44.317 45.100 -0.290 0.000 0.946 186 G HN 0.511 nan 8.290 nan 0.000 0.522 187 F N -0.912 118.988 119.950 -0.084 0.000 2.206 187 F HA -0.010 4.524 4.527 0.012 0.000 0.298 187 F C 2.491 178.261 175.800 -0.049 0.000 1.090 187 F CA 0.313 58.260 58.000 -0.089 0.000 1.323 187 F CB -0.037 38.903 39.000 -0.100 0.000 1.028 187 F HN 0.275 nan 8.300 nan 0.000 0.492 188 L N -0.230 121.087 121.223 0.157 0.000 2.083 188 L HA -0.204 4.148 4.340 0.021 0.000 0.209 188 L C 2.148 179.039 176.870 0.034 0.000 1.083 188 L CA 1.690 56.592 54.840 0.104 0.000 0.752 188 L CB -0.587 41.547 42.059 0.124 0.000 0.899 188 L HN 0.091 nan 8.230 nan 0.000 0.433 189 M N -0.930 118.697 119.600 0.044 0.000 2.175 189 M HA -0.205 4.288 4.480 0.021 0.000 0.264 189 M C 2.321 178.616 176.300 -0.008 0.000 1.063 189 M CA 1.465 56.791 55.300 0.043 0.000 1.119 189 M CB -0.558 32.085 32.600 0.071 0.000 1.377 189 M HN 0.285 nan 8.290 nan 0.000 0.415 190 K N 0.189 120.590 120.400 0.001 0.000 2.097 190 K HA -0.158 4.174 4.320 0.021 0.000 0.205 190 K C 2.111 178.687 176.600 -0.041 0.000 1.050 190 K CA 1.136 57.419 56.287 -0.005 0.000 0.938 190 K CB 0.118 32.640 32.500 0.037 0.000 0.718 190 K HN 0.133 nan 8.250 nan 0.000 0.442 191 K N 0.663 121.045 120.400 -0.030 0.000 1.984 191 K HA -0.145 4.187 4.320 0.021 0.000 0.209 191 K C 1.794 178.318 176.600 -0.127 0.000 1.046 191 K CA 1.382 57.632 56.287 -0.063 0.000 0.934 191 K CB 0.071 32.580 32.500 0.014 0.000 0.717 191 K HN 0.087 nan 8.250 nan 0.000 0.438 192 E N 0.933 121.015 120.200 -0.196 0.000 2.070 192 E HA -0.222 4.141 4.350 0.021 0.000 0.197 192 E C 2.173 178.680 176.600 -0.155 0.000 1.004 192 E CA 1.238 57.429 56.400 -0.348 0.000 0.805 192 E CB -0.226 28.849 29.700 -1.042 0.000 0.744 192 E HN 0.370 nan 8.360 nan 0.000 0.451 193 L N 1.057 122.222 121.223 -0.097 0.000 2.141 193 L HA -0.142 4.210 4.340 0.021 0.000 0.209 193 L C 2.407 179.293 176.870 0.026 0.000 1.094 193 L CA 0.751 55.640 54.840 0.082 0.000 0.763 193 L CB -0.447 41.658 42.059 0.076 0.000 0.908 193 L HN 0.201 nan 8.230 nan 0.000 0.437 194 N N -0.610 118.030 118.700 -0.100 0.000 2.244 194 N HA -0.206 4.546 4.740 0.021 0.000 0.183 194 N C 1.953 177.289 175.510 -0.290 0.000 1.016 194 N CA 0.985 53.916 53.050 -0.200 0.000 0.866 194 N CB 0.065 38.376 38.487 -0.293 0.000 0.980 194 N HN 0.278 nan 8.380 nan 0.000 0.430 195 Y N -0.451 119.648 120.300 -0.336 0.000 2.243 195 Y HA -0.034 4.530 4.550 0.023 0.000 0.293 195 Y C 1.643 177.329 175.900 -0.358 0.000 1.124 195 Y CA 1.061 58.892 58.100 -0.449 0.000 1.159 195 Y CB -0.157 37.827 38.460 -0.793 0.000 1.008 195 Y HN 0.038 nan 8.280 nan 0.000 0.527 196 F N -1.236 118.762 119.950 0.080 0.000 2.407 196 F HA -0.074 4.464 4.527 0.018 0.000 0.299 196 F C 2.295 178.119 175.800 0.040 0.000 1.097 196 F CA 0.506 58.557 58.000 0.085 0.000 1.422 196 F CB -0.273 38.800 39.000 0.122 0.000 1.067 196 F HN 0.002 nan 8.300 nan 0.000 0.539 197 A N -0.047 122.857 122.820 0.140 0.000 1.968 197 A HA -0.157 4.175 4.320 0.021 0.000 0.217 197 A C 2.072 179.658 177.584 0.003 0.000 1.169 197 A CA 1.394 53.471 52.037 0.065 0.000 0.638 197 A CB -0.423 18.587 19.000 0.017 0.000 0.812 197 A HN 0.216 nan 8.150 nan 0.000 0.446 198 K N 0.436 120.804 120.400 -0.055 0.000 2.097 198 K HA 0.054 4.387 4.320 0.021 0.000 0.205 198 K C 1.191 177.704 176.600 -0.144 0.000 1.050 198 K CA 1.468 57.687 56.287 -0.115 0.000 0.938 198 K CB -0.346 32.057 32.500 -0.163 0.000 0.718 198 K HN 0.299 nan 8.250 nan 0.000 0.442 199 A N -0.111 122.651 122.820 -0.096 0.000 2.797 199 A HA 0.383 4.715 4.320 0.021 0.000 0.287 199 A C 0.524 178.169 177.584 0.101 0.000 1.369 199 A CA -0.169 51.779 52.037 -0.148 0.000 0.968 199 A CB -0.097 18.879 19.000 -0.040 0.000 1.069 199 A HN 0.314 nan 8.150 nan 0.000 0.571 200 L N -2.737 118.533 121.223 0.078 0.000 4.117 200 L HA 0.247 4.600 4.340 0.021 0.000 0.403 200 L C 1.249 178.167 176.870 0.079 0.000 1.051 200 L CA 1.006 55.922 54.840 0.127 0.000 1.521 200 L CB 0.240 42.386 42.059 0.147 0.000 1.894 200 L HN 0.381 nan 8.230 nan 0.000 0.632 201 E N -1.308 118.915 120.200 0.038 0.000 2.399 201 E HA 0.326 4.688 4.350 0.021 0.000 0.206 201 E C -0.020 176.582 176.600 0.002 0.000 0.812 201 E CA 0.787 57.200 56.400 0.023 0.000 1.138 201 E CB 0.981 30.689 29.700 0.013 0.000 1.140 201 E HN 0.213 nan 8.360 nan 0.000 0.536 202 S N 1.420 117.102 115.700 -0.029 0.000 2.592 202 S HA 0.296 4.779 4.470 0.021 0.000 0.151 202 S C -2.913 171.628 174.600 -0.097 0.000 1.280 202 S CA -1.196 56.976 58.200 -0.046 0.000 1.187 202 S CB 1.098 64.274 63.200 -0.040 0.000 1.471 202 S HN -0.113 nan 8.310 nan 0.000 0.409 203 P HA 0.461 nan 4.420 nan 0.000 0.278 203 P C -0.547 176.651 177.300 -0.171 0.000 1.266 203 P CA -0.236 62.698 63.100 -0.276 0.000 0.807 203 P CB 0.743 32.075 31.700 -0.614 0.000 1.094 204 E N 1.219 121.313 120.200 -0.178 0.000 2.343 204 E HA 0.233 4.596 4.350 0.021 0.000 0.269 204 E C 0.289 176.869 176.600 -0.034 0.000 1.047 204 E CA -0.124 56.225 56.400 -0.085 0.000 0.874 204 E CB 0.650 30.307 29.700 -0.072 0.000 1.033 204 E HN 0.305 nan 8.360 nan 0.000 0.409 205 R N 2.141 122.644 120.500 0.006 0.000 2.589 205 R HA 0.472 4.824 4.340 0.021 0.000 0.293 205 R C -2.272 174.051 176.300 0.039 0.000 0.963 205 R CA -2.024 54.105 56.100 0.049 0.000 0.905 205 R CB 0.736 31.064 30.300 0.046 0.000 1.144 205 R HN 0.266 nan 8.270 nan 0.000 0.459 206 P HA 0.151 nan 4.420 nan 0.000 0.272 206 P C -0.912 176.488 177.300 0.167 0.000 1.223 206 P CA -0.132 63.020 63.100 0.087 0.000 0.784 206 P CB 0.446 32.177 31.700 0.051 0.000 0.923 207 F N 3.329 123.273 119.950 -0.010 0.000 2.411 207 F HA 0.525 5.064 4.527 0.020 0.000 0.352 207 F C -0.952 174.837 175.800 -0.018 0.000 1.123 207 F CA -1.371 56.625 58.000 -0.007 0.000 1.044 207 F CB 0.775 39.777 39.000 0.004 0.000 1.135 207 F HN 0.122 nan 8.300 nan 0.000 0.461 208 L N 6.859 128.198 121.223 0.193 0.000 2.346 208 L HA 0.834 5.186 4.340 0.021 0.000 0.276 208 L C -1.314 175.439 176.870 -0.195 0.000 1.006 208 L CA -0.246 54.526 54.840 -0.114 0.000 0.817 208 L CB 1.682 43.706 42.059 -0.058 0.000 1.272 208 L HN 0.630 nan 8.230 nan 0.000 0.421 209 A N 6.077 128.703 122.820 -0.323 0.000 2.331 209 A HA 0.780 5.112 4.320 0.021 0.000 0.320 209 A C -0.906 176.548 177.584 -0.216 0.000 1.138 209 A CA -0.483 51.412 52.037 -0.237 0.000 0.790 209 A CB 0.697 19.512 19.000 -0.307 0.000 1.206 209 A HN 0.687 nan 8.150 nan 0.000 0.470 210 I N 3.277 123.735 120.570 -0.186 0.000 2.355 210 I HA 0.340 4.523 4.170 0.021 0.000 0.288 210 I C -0.942 175.117 176.117 -0.096 0.000 0.999 210 I CA -0.169 60.944 61.300 -0.313 0.000 1.163 210 I CB 1.206 38.767 38.000 -0.731 0.000 1.316 210 I HN 0.459 nan 8.210 nan 0.000 0.454 211 L N 6.180 127.340 121.223 -0.105 0.000 2.349 211 L HA 0.753 5.105 4.340 0.021 0.000 0.278 211 L C 0.432 177.304 176.870 0.004 0.000 0.996 211 L CA -0.333 54.507 54.840 0.001 0.000 0.825 211 L CB 1.749 43.791 42.059 -0.029 0.000 1.243 211 L HN 0.695 nan 8.230 nan 0.000 0.412 212 G N 0.824 109.684 108.800 0.100 0.000 3.212 212 G HA2 0.882 4.854 3.960 0.021 0.000 0.188 212 G HA3 0.882 4.854 3.960 0.021 0.000 0.188 212 G C -0.234 174.731 174.900 0.109 0.000 1.254 212 G CA -0.331 44.834 45.100 0.109 0.000 0.957 212 G HN 0.960 nan 8.290 nan 0.000 0.596 213 G N -2.264 106.615 108.800 0.133 0.000 2.342 213 G HA2 0.448 4.421 3.960 0.021 0.000 0.220 213 G HA3 0.448 4.421 3.960 0.021 0.000 0.220 213 G C 0.481 175.455 174.900 0.124 0.000 1.243 213 G CA 0.848 46.020 45.100 0.120 0.000 1.083 213 G HN 1.815 nan 8.290 nan 0.000 0.500 214 A N -1.206 121.674 122.820 0.099 0.000 1.995 214 A HA 0.685 5.017 4.320 0.021 0.000 0.200 214 A C 1.314 178.945 177.584 0.078 0.000 1.566 214 A CA 1.987 54.080 52.037 0.092 0.000 0.895 214 A CB 0.006 19.041 19.000 0.057 0.000 1.046 214 A HN 1.249 nan 8.150 nan 0.000 0.523 215 K N -0.833 119.598 120.400 0.051 0.000 2.098 215 K HA 0.509 4.841 4.320 0.021 0.000 0.244 215 K C 0.660 177.286 176.600 0.044 0.000 1.014 215 K CA 0.252 56.556 56.287 0.030 0.000 0.917 215 K CB 1.564 34.069 32.500 0.008 0.000 1.072 215 K HN 0.192 nan 8.250 nan 0.000 0.477 216 V N -0.497 119.429 119.914 0.020 0.000 3.359 216 V HA 0.121 4.253 4.120 0.021 0.000 0.245 216 V C 2.206 178.305 176.094 0.009 0.000 1.247 216 V CA 1.047 63.371 62.300 0.041 0.000 1.145 216 V CB 0.057 31.899 31.823 0.032 0.000 0.906 216 V HN 0.899 nan 8.190 nan 0.000 0.464 217 A N 1.626 124.431 122.820 -0.025 0.000 1.940 217 A HA -0.234 4.098 4.320 0.021 0.000 0.219 217 A C 1.670 179.248 177.584 -0.009 0.000 1.176 217 A CA 2.096 54.115 52.037 -0.029 0.000 0.631 217 A CB -0.551 18.422 19.000 -0.044 0.000 0.814 217 A HN 0.702 nan 8.150 nan 0.000 0.446 218 D N -1.363 119.036 120.400 -0.001 0.000 2.325 218 D HA 0.049 4.702 4.640 0.021 0.000 0.234 218 D C 0.721 177.030 176.300 0.015 0.000 1.122 218 D CA 0.263 54.267 54.000 0.006 0.000 0.850 218 D CB 0.023 40.827 40.800 0.006 0.000 0.921 218 D HN 0.443 nan 8.370 nan 0.000 0.513 219 K N -0.236 120.178 120.400 0.023 0.000 2.517 219 K HA 0.248 4.580 4.320 0.021 0.000 0.210 219 K C 1.620 178.243 176.600 0.039 0.000 1.166 219 K CA -0.237 56.071 56.287 0.034 0.000 1.030 219 K CB 0.925 33.456 32.500 0.051 0.000 0.974 219 K HN 0.089 nan 8.250 nan 0.000 0.585 220 I N 1.602 122.190 120.570 0.030 0.000 2.127 220 I HA -0.332 3.851 4.170 0.021 0.000 0.241 220 I C 2.572 178.705 176.117 0.026 0.000 1.075 220 I CA 1.573 62.891 61.300 0.030 0.000 1.334 220 I CB -0.058 37.948 38.000 0.009 0.000 1.040 220 I HN 0.112 nan 8.210 nan 0.000 0.405 221 Q N 0.920 120.730 119.800 0.017 0.000 2.224 221 Q HA -0.191 4.161 4.340 0.021 0.000 0.203 221 Q C 1.924 177.935 176.000 0.018 0.000 0.970 221 Q CA 1.477 57.289 55.803 0.015 0.000 0.865 221 Q CB -0.363 28.381 28.738 0.009 0.000 0.922 221 Q HN 0.514 nan 8.270 nan 0.000 0.445 222 L N -0.690 120.545 121.223 0.020 0.000 2.056 222 L HA 0.001 4.353 4.340 0.021 0.000 0.207 222 L C 1.922 178.806 176.870 0.022 0.000 1.078 222 L CA 1.576 56.428 54.840 0.021 0.000 0.749 222 L CB -0.305 41.768 42.059 0.023 0.000 0.901 222 L HN 0.300 nan 8.230 nan 0.000 0.433 223 I N -0.116 120.470 120.570 0.027 0.000 2.286 223 I HA -0.242 3.940 4.170 0.021 0.000 0.245 223 I C 2.268 178.398 176.117 0.021 0.000 1.104 223 I CA 1.403 62.718 61.300 0.024 0.000 1.397 223 I CB -0.523 37.512 38.000 0.058 0.000 1.072 223 I HN 0.405 nan 8.210 nan 0.000 0.417 224 N N 1.346 120.062 118.700 0.027 0.000 2.104 224 N HA -0.263 4.490 4.740 0.021 0.000 0.190 224 N C 1.642 177.163 175.510 0.019 0.000 1.024 224 N CA 1.877 54.941 53.050 0.023 0.000 0.853 224 N CB -0.192 38.308 38.487 0.021 0.000 1.008 224 N HN 0.183 nan 8.380 nan 0.000 0.424 225 N N -0.743 117.970 118.700 0.021 0.000 2.171 225 N HA -0.017 4.735 4.740 0.021 0.000 0.184 225 N C 1.454 176.981 175.510 0.029 0.000 1.021 225 N CA 1.020 54.086 53.050 0.027 0.000 0.854 225 N CB -0.073 38.433 38.487 0.032 0.000 0.994 225 N HN 0.190 nan 8.380 nan 0.000 0.426 226 M N -0.157 119.453 119.600 0.016 0.000 2.279 226 M HA -0.032 4.460 4.480 0.021 0.000 0.264 226 M C 1.015 177.289 176.300 -0.044 0.000 1.062 226 M CA 0.649 55.941 55.300 -0.012 0.000 1.099 226 M CB -0.825 31.749 32.600 -0.043 0.000 1.394 226 M HN 0.168 nan 8.290 nan 0.000 0.426 227 L N 0.160 121.367 121.223 -0.025 0.000 2.633 227 L HA -0.110 4.243 4.340 0.021 0.000 0.235 227 L C 1.249 178.114 176.870 -0.007 0.000 1.163 227 L CA 1.383 56.207 54.840 -0.026 0.000 0.859 227 L CB -0.931 41.124 42.059 -0.006 0.000 0.973 227 L HN 0.179 nan 8.230 nan 0.000 0.451 228 D N -1.689 118.717 120.400 0.010 0.000 2.407 228 D HA 0.066 4.718 4.640 0.021 0.000 0.208 228 D C 1.629 177.959 176.300 0.049 0.000 1.083 228 D CA 0.323 54.339 54.000 0.027 0.000 0.844 228 D CB 0.712 41.532 40.800 0.034 0.000 0.967 228 D HN 0.264 nan 8.370 nan 0.000 0.506 229 K N -0.286 120.147 120.400 0.055 0.000 2.511 229 K HA 0.119 4.451 4.320 0.021 0.000 0.209 229 K C 0.750 177.440 176.600 0.150 0.000 1.301 229 K CA 0.042 56.412 56.287 0.138 0.000 0.967 229 K CB 1.879 34.518 32.500 0.231 0.000 1.109 229 K HN -0.059 nan 8.250 nan 0.000 0.561 230 V N -0.792 119.062 119.914 -0.099 0.000 3.262 230 V HA 0.325 4.457 4.120 0.021 0.000 0.313 230 V C 0.370 176.397 176.094 -0.113 0.000 1.070 230 V CA -0.632 61.478 62.300 -0.316 0.000 1.049 230 V CB 1.351 32.795 31.823 -0.632 0.000 1.157 230 V HN 0.066 nan 8.190 nan 0.000 0.454 231 N N -0.283 118.356 118.700 -0.101 0.000 2.460 231 N HA 0.232 4.984 4.740 0.021 0.000 0.193 231 N C 0.086 175.553 175.510 -0.073 0.000 1.080 231 N CA 0.283 53.310 53.050 -0.039 0.000 0.869 231 N CB 0.901 39.398 38.487 0.016 0.000 1.201 231 N HN 0.788 nan 8.380 nan 0.000 0.457 232 E N 0.227 120.354 120.200 -0.122 0.000 2.367 232 E HA 0.444 4.806 4.350 0.021 0.000 0.273 232 E C -1.165 175.324 176.600 -0.186 0.000 0.903 232 E CA -0.386 55.940 56.400 -0.124 0.000 0.764 232 E CB 3.200 32.843 29.700 -0.095 0.000 1.252 232 E HN -0.078 nan 8.360 nan 0.000 0.446 233 M N 3.024 122.521 119.600 -0.171 0.000 2.378 233 M HA 0.460 4.952 4.480 0.021 0.000 0.289 233 M C -1.949 174.222 176.300 -0.215 0.000 1.136 233 M CA -0.523 54.654 55.300 -0.205 0.000 0.917 233 M CB 1.636 34.124 32.600 -0.186 0.000 1.669 233 M HN 0.513 nan 8.290 nan 0.000 0.461 234 I N 5.348 125.756 120.570 -0.269 0.000 2.354 234 I HA 0.381 4.564 4.170 0.021 0.000 0.292 234 I C -0.672 175.257 176.117 -0.313 0.000 0.989 234 I CA -0.737 60.365 61.300 -0.330 0.000 1.188 234 I CB 1.563 39.246 38.000 -0.528 0.000 1.342 234 I HN 0.533 nan 8.210 nan 0.000 0.457 235 I N 6.220 126.610 120.570 -0.299 0.000 2.337 235 I HA 0.429 4.611 4.170 0.021 0.000 0.285 235 I C 0.584 176.571 176.117 -0.217 0.000 1.041 235 I CA 0.022 61.130 61.300 -0.319 0.000 1.199 235 I CB 0.536 38.190 38.000 -0.576 0.000 1.370 235 I HN 0.598 nan 8.210 nan 0.000 0.470 236 G N 2.952 111.665 108.800 -0.145 0.000 3.108 236 G HA2 0.759 4.731 3.960 0.021 0.000 0.268 236 G HA3 0.759 4.731 3.960 0.021 0.000 0.268 236 G C 0.067 174.985 174.900 0.030 0.000 1.361 236 G CA -0.215 44.863 45.100 -0.037 0.000 1.047 236 G HN 0.887 nan 8.290 nan 0.000 0.540 237 G N -1.144 107.719 108.800 0.106 0.000 2.598 237 G HA2 0.206 4.178 3.960 0.021 0.000 0.244 237 G HA3 0.206 4.178 3.960 0.021 0.000 0.244 237 G C 1.320 176.328 174.900 0.180 0.000 1.302 237 G CA 0.583 45.787 45.100 0.173 0.000 0.903 237 G HN 1.860 nan 8.290 nan 0.000 0.575 238 G N -0.796 108.169 108.800 0.275 0.000 2.471 238 G HA2 0.075 4.047 3.960 0.021 0.000 0.219 238 G HA3 0.075 4.047 3.960 0.021 0.000 0.219 238 G C 1.883 176.981 174.900 0.331 0.000 1.125 238 G CA 1.700 47.053 45.100 0.421 0.000 0.775 238 G HN 0.627 nan 8.290 nan 0.000 0.548 239 M N 0.699 120.411 119.600 0.187 0.000 2.080 239 M HA -0.069 4.424 4.480 0.021 0.000 0.260 239 M C 3.052 179.486 176.300 0.222 0.000 1.068 239 M CA 1.471 56.883 55.300 0.187 0.000 1.109 239 M CB -0.210 32.462 32.600 0.119 0.000 1.342 239 M HN 0.335 nan 8.290 nan 0.000 0.405 240 A N 0.179 123.010 122.820 0.017 0.000 1.917 240 A HA -0.219 4.113 4.320 0.021 0.000 0.219 240 A C 1.822 179.426 177.584 0.033 0.000 1.182 240 A CA 1.773 53.769 52.037 -0.070 0.000 0.633 240 A CB -1.326 17.531 19.000 -0.239 0.000 0.819 240 A HN 0.507 nan 8.150 nan 0.000 0.448 241 F N 0.277 120.351 119.950 0.207 0.000 2.202 241 F HA -0.177 4.362 4.527 0.020 0.000 0.301 241 F C 2.677 178.638 175.800 0.268 0.000 1.082 241 F CA 1.616 59.719 58.000 0.171 0.000 1.313 241 F CB -0.800 38.259 39.000 0.098 0.000 1.024 241 F HN 0.128 nan 8.300 nan 0.000 0.495 242 T N -0.386 114.429 114.554 0.434 0.000 2.915 242 T HA -0.111 4.252 4.350 0.021 0.000 0.269 242 T C 1.587 176.400 174.700 0.188 0.000 1.071 242 T CA 1.073 63.350 62.100 0.296 0.000 1.132 242 T CB -0.402 68.467 68.868 0.002 0.000 0.878 242 T HN 0.133 nan 8.240 nan 0.000 0.479 243 F N 0.334 120.355 119.950 0.117 0.000 2.219 243 F HA 0.101 4.641 4.527 0.021 0.000 0.294 243 F C 1.998 177.858 175.800 0.101 0.000 1.086 243 F CA 0.176 58.226 58.000 0.084 0.000 1.330 243 F CB -0.212 38.815 39.000 0.044 0.000 1.047 243 F HN 0.033 nan 8.300 nan 0.000 0.495 244 L N 0.431 121.840 121.223 0.310 0.000 2.083 244 L HA -0.199 4.154 4.340 0.021 0.000 0.209 244 L C 2.349 179.331 176.870 0.186 0.000 1.083 244 L CA 1.657 56.632 54.840 0.226 0.000 0.752 244 L CB -1.232 40.961 42.059 0.224 0.000 0.899 244 L HN 0.077 nan 8.230 nan 0.000 0.433 245 K N -0.321 120.203 120.400 0.207 0.000 2.002 245 K HA -0.104 4.229 4.320 0.021 0.000 0.209 245 K C 2.010 178.680 176.600 0.115 0.000 1.048 245 K CA 1.317 57.691 56.287 0.145 0.000 0.930 245 K CB -0.061 32.539 32.500 0.167 0.000 0.714 245 K HN 0.188 nan 8.250 nan 0.000 0.438 246 V N 1.444 121.437 119.914 0.133 0.000 2.488 246 V HA -0.163 3.970 4.120 0.021 0.000 0.246 246 V C 2.342 178.475 176.094 0.065 0.000 1.046 246 V CA 1.162 63.510 62.300 0.080 0.000 1.053 246 V CB -0.211 31.633 31.823 0.034 0.000 0.679 246 V HN 0.231 nan 8.190 nan 0.000 0.458 247 L N -0.055 121.222 121.223 0.090 0.000 2.162 247 L HA 0.046 4.398 4.340 0.021 0.000 0.205 247 L C 1.805 178.725 176.870 0.082 0.000 1.086 247 L CA 1.147 56.041 54.840 0.090 0.000 0.778 247 L CB -0.216 41.922 42.059 0.131 0.000 0.928 247 L HN 0.376 nan 8.230 nan 0.000 0.446 248 N N -0.855 117.901 118.700 0.094 0.000 2.197 248 N HA 0.004 4.756 4.740 0.021 0.000 0.201 248 N C 0.206 175.756 175.510 0.067 0.000 1.148 248 N CA 0.065 53.163 53.050 0.080 0.000 0.883 248 N CB 0.290 38.835 38.487 0.097 0.000 1.012 248 N HN 0.037 nan 8.380 nan 0.000 0.507 249 N N 0.031 118.770 118.700 0.065 0.000 2.782 249 N HA -0.199 4.553 4.740 0.021 0.000 0.251 249 N C -0.435 175.100 175.510 0.042 0.000 1.101 249 N CA 0.342 53.418 53.050 0.043 0.000 0.764 249 N CB -1.039 37.467 38.487 0.031 0.000 1.122 249 N HN 0.368 nan 8.380 nan 0.000 0.561 250 M N 0.704 120.344 119.600 0.067 0.000 2.238 250 M HA 0.136 4.628 4.480 0.021 0.000 0.347 250 M C 0.524 176.850 176.300 0.044 0.000 1.173 250 M CA -0.252 55.092 55.300 0.073 0.000 1.147 250 M CB 0.693 33.367 32.600 0.124 0.000 1.547 250 M HN 0.219 nan 8.290 nan 0.000 0.455 251 E N 4.163 124.380 120.200 0.028 0.000 2.338 251 E HA 0.176 4.538 4.350 0.021 0.000 0.272 251 E C 0.013 176.606 176.600 -0.012 0.000 1.029 251 E CA -0.035 56.360 56.400 -0.009 0.000 0.872 251 E CB 0.431 30.126 29.700 -0.008 0.000 1.015 251 E HN 0.679 nan 8.360 nan 0.000 0.417 252 I N 1.495 122.029 120.570 -0.060 0.000 4.240 252 I HA 0.499 4.682 4.170 0.021 0.000 0.331 252 I C 0.975 177.000 176.117 -0.154 0.000 1.381 252 I CA -0.005 61.229 61.300 -0.111 0.000 1.136 252 I CB -0.072 37.870 38.000 -0.097 0.000 1.137 252 I HN 0.744 nan 8.210 nan 0.000 0.411 253 G N 2.998 111.745 108.800 -0.089 0.000 2.583 253 G HA2 -0.408 3.564 3.960 0.021 0.000 0.292 253 G HA3 -0.408 3.564 3.960 0.021 0.000 0.292 253 G C 0.670 175.518 174.900 -0.086 0.000 1.203 253 G CA 1.029 46.098 45.100 -0.051 0.000 0.987 253 G HN 0.669 nan 8.290 nan 0.000 0.554 254 T N -1.390 113.119 114.554 -0.074 0.000 3.206 254 T HA 0.590 4.952 4.350 0.021 0.000 0.253 254 T C 0.948 175.562 174.700 -0.142 0.000 1.042 254 T CA 0.942 62.989 62.100 -0.089 0.000 0.931 254 T CB 0.080 68.910 68.868 -0.062 0.000 1.029 254 T HN 0.769 nan 8.240 nan 0.000 0.564 255 S N 1.695 117.254 115.700 -0.237 0.000 2.584 255 S HA 0.362 4.844 4.470 0.021 0.000 0.270 255 S C 0.353 174.820 174.600 -0.221 0.000 1.346 255 S CA -0.755 57.206 58.200 -0.398 0.000 1.018 255 S CB 0.202 62.849 63.200 -0.921 0.000 0.899 255 S HN 0.345 nan 8.310 nan 0.000 0.542 256 L N 2.008 123.125 121.223 -0.175 0.000 2.543 256 L HA 0.206 4.559 4.340 0.021 0.000 0.285 256 L C -0.431 176.544 176.870 0.176 0.000 1.236 256 L CA 1.191 56.032 54.840 0.002 0.000 0.871 256 L CB -0.441 41.643 42.059 0.042 0.000 1.121 256 L HN 0.563 nan 8.230 nan 0.000 0.501 257 F N 3.317 123.260 119.950 -0.013 0.000 2.588 257 F HA 0.317 4.856 4.527 0.021 0.000 0.314 257 F C -0.698 175.108 175.800 0.011 0.000 1.134 257 F CA -1.128 56.882 58.000 0.017 0.000 0.961 257 F CB 1.423 40.419 39.000 -0.007 0.000 1.239 257 F HN 0.439 nan 8.300 nan 0.000 0.448 258 D N 4.521 124.457 120.400 -0.774 0.000 2.454 258 D HA 0.133 4.785 4.640 0.021 0.000 0.225 258 D C 0.739 176.535 176.300 -0.840 0.000 1.081 258 D CA 0.083 53.738 54.000 -0.575 0.000 0.864 258 D CB 1.548 42.158 40.800 -0.317 0.000 1.040 258 D HN 0.786 nan 8.370 nan 0.000 0.517 259 E N 3.119 123.002 120.200 -0.529 0.000 2.077 259 E HA -0.180 4.182 4.350 0.021 0.000 0.193 259 E C 1.362 177.841 176.600 -0.202 0.000 0.989 259 E CA 1.373 57.597 56.400 -0.292 0.000 0.800 259 E CB 0.147 29.822 29.700 -0.042 0.000 0.746 259 E HN 0.501 nan 8.360 nan 0.000 0.452 260 E N -0.642 119.459 120.200 -0.165 0.000 2.051 260 E HA -0.130 4.233 4.350 0.021 0.000 0.192 260 E C 1.990 178.507 176.600 -0.138 0.000 0.991 260 E CA 1.146 57.477 56.400 -0.115 0.000 0.799 260 E CB -0.375 29.274 29.700 -0.085 0.000 0.748 260 E HN 0.452 nan 8.360 nan 0.000 0.449 261 G N 0.592 109.282 108.800 -0.184 0.000 2.443 261 G HA2 -0.167 3.805 3.960 0.021 0.000 0.219 261 G HA3 -0.167 3.805 3.960 0.021 0.000 0.219 261 G C 1.607 176.360 174.900 -0.245 0.000 1.131 261 G CA 0.743 45.730 45.100 -0.189 0.000 0.775 261 G HN 0.340 nan 8.290 nan 0.000 0.547 262 A N 0.813 123.465 122.820 -0.281 0.000 2.070 262 A HA 0.005 4.337 4.320 0.021 0.000 0.220 262 A C 2.176 179.681 177.584 -0.132 0.000 1.159 262 A CA 1.595 53.500 52.037 -0.220 0.000 0.656 262 A CB -0.231 18.680 19.000 -0.149 0.000 0.800 262 A HN 0.411 nan 8.150 nan 0.000 0.453 263 K N -0.610 119.724 120.400 -0.110 0.000 2.459 263 K HA 0.148 4.480 4.320 0.021 0.000 0.193 263 K C 0.610 177.165 176.600 -0.075 0.000 1.030 263 K CA 0.299 56.544 56.287 -0.069 0.000 1.026 263 K CB 0.220 32.691 32.500 -0.049 0.000 0.809 263 K HN 0.438 nan 8.250 nan 0.000 0.504 264 I N -0.594 119.910 120.570 -0.109 0.000 4.181 264 I HA -0.028 4.154 4.170 0.021 0.000 0.331 264 I C 1.886 177.931 176.117 -0.119 0.000 1.312 264 I CA 0.318 61.563 61.300 -0.091 0.000 1.146 264 I CB -0.555 37.400 38.000 -0.075 0.000 1.074 264 I HN -0.202 nan 8.210 nan 0.000 0.402 265 V N 2.082 121.864 119.914 -0.220 0.000 2.278 265 V HA -0.341 3.792 4.120 0.021 0.000 0.251 265 V C 2.616 178.642 176.094 -0.112 0.000 1.062 265 V CA 2.214 64.324 62.300 -0.316 0.000 1.038 265 V CB -0.617 30.918 31.823 -0.479 0.000 0.646 265 V HN 0.309 nan 8.190 nan 0.000 0.447 266 K N 0.007 120.365 120.400 -0.070 0.000 2.209 266 K HA -0.087 4.245 4.320 0.021 0.000 0.204 266 K C 1.871 178.470 176.600 -0.001 0.000 1.048 266 K CA 1.090 57.367 56.287 -0.017 0.000 0.940 266 K CB -0.222 32.270 32.500 -0.013 0.000 0.729 266 K HN 0.464 nan 8.250 nan 0.000 0.451 267 N N -0.075 118.619 118.700 -0.011 0.000 2.409 267 N HA -0.073 4.679 4.740 0.021 0.000 0.179 267 N C 1.141 176.662 175.510 0.017 0.000 1.032 267 N CA 0.660 53.711 53.050 0.001 0.000 0.898 267 N CB 0.143 38.626 38.487 -0.006 0.000 0.971 267 N HN 0.048 nan 8.380 nan 0.000 0.441 268 L N 0.952 122.192 121.223 0.029 0.000 2.095 268 L HA 0.084 4.436 4.340 0.021 0.000 0.204 268 L C 2.219 179.138 176.870 0.082 0.000 1.080 268 L CA 1.048 55.930 54.840 0.069 0.000 0.759 268 L CB -0.638 41.498 42.059 0.129 0.000 0.914 268 L HN 0.070 nan 8.230 nan 0.000 0.439 269 M N -1.569 118.085 119.600 0.089 0.000 2.086 269 M HA -0.137 4.355 4.480 0.021 0.000 0.261 269 M C 2.526 178.854 176.300 0.047 0.000 1.067 269 M CA 1.363 56.712 55.300 0.082 0.000 1.116 269 M CB -1.558 31.094 32.600 0.087 0.000 1.348 269 M HN 0.219 nan 8.290 nan 0.000 0.407 270 S N 0.311 116.033 115.700 0.036 0.000 2.383 270 S HA -0.197 4.285 4.470 0.021 0.000 0.229 270 S C 1.972 176.584 174.600 0.022 0.000 1.030 270 S CA 1.817 60.031 58.200 0.025 0.000 1.002 270 S CB -0.120 63.092 63.200 0.019 0.000 0.829 270 S HN 0.488 nan 8.310 nan 0.000 0.467 271 K N 0.540 120.955 120.400 0.024 0.000 2.103 271 K HA 0.119 4.451 4.320 0.021 0.000 0.204 271 K C 2.046 178.656 176.600 0.016 0.000 1.052 271 K CA 1.147 57.446 56.287 0.019 0.000 0.945 271 K CB -0.478 32.035 32.500 0.021 0.000 0.722 271 K HN 0.304 nan 8.250 nan 0.000 0.443 272 A N 0.908 123.740 122.820 0.020 0.000 1.873 272 A HA -0.130 4.202 4.320 0.021 0.000 0.215 272 A C 2.280 179.869 177.584 0.008 0.000 1.186 272 A CA 2.065 54.108 52.037 0.010 0.000 0.616 272 A CB -1.228 17.779 19.000 0.011 0.000 0.823 272 A HN 0.587 nan 8.150 nan 0.000 0.442 273 E N -0.468 119.740 120.200 0.013 0.000 2.038 273 E HA -0.241 4.121 4.350 0.021 0.000 0.195 273 E C 2.277 178.883 176.600 0.009 0.000 1.000 273 E CA 2.954 59.361 56.400 0.011 0.000 0.803 273 E CB -1.422 28.287 29.700 0.015 0.000 0.750 273 E HN 0.874 nan 8.360 nan 0.000 0.448 274 K N 0.678 121.085 120.400 0.011 0.000 2.211 274 K HA -0.128 4.205 4.320 0.021 0.000 0.204 274 K C 1.905 178.510 176.600 0.009 0.000 1.047 274 K CA 1.704 57.997 56.287 0.010 0.000 0.935 274 K CB -0.930 31.577 32.500 0.011 0.000 0.728 274 K HN 0.669 nan 8.250 nan 0.000 0.452 275 N N -1.358 117.347 118.700 0.008 0.000 2.280 275 N HA 0.214 4.966 4.740 0.021 0.000 0.192 275 N C 0.654 176.167 175.510 0.004 0.000 1.109 275 N CA 0.196 53.250 53.050 0.007 0.000 0.855 275 N CB 0.593 39.084 38.487 0.006 0.000 0.974 275 N HN 0.551 nan 8.380 nan 0.000 0.482 276 G N 1.160 109.962 108.800 0.003 0.000 2.225 276 G HA2 -0.232 3.740 3.960 0.021 0.000 0.264 276 G HA3 -0.232 3.740 3.960 0.021 0.000 0.264 276 G C -0.292 174.604 174.900 -0.007 0.000 1.060 276 G CA -0.146 44.954 45.100 0.000 0.000 0.833 276 G HN 0.125 nan 8.290 nan 0.000 0.498 277 V N 0.470 120.376 119.914 -0.012 0.000 2.394 277 V HA 0.447 4.579 4.120 0.021 0.000 0.282 277 V C 0.767 176.843 176.094 -0.029 0.000 1.031 277 V CA -0.800 61.483 62.300 -0.028 0.000 0.881 277 V CB 1.797 33.597 31.823 -0.038 0.000 0.982 277 V HN 0.390 nan 8.190 nan 0.000 0.451 278 K N 5.045 125.422 120.400 -0.038 0.000 2.258 278 K HA 0.529 4.861 4.320 0.021 0.000 0.284 278 K C -1.007 175.559 176.600 -0.057 0.000 1.051 278 K CA -0.413 55.851 56.287 -0.037 0.000 0.923 278 K CB 0.711 33.191 32.500 -0.033 0.000 1.046 278 K HN 0.614 nan 8.250 nan 0.000 0.474 279 I N 3.903 124.443 120.570 -0.050 0.000 2.355 279 I HA 0.115 4.297 4.170 0.021 0.000 0.288 279 I C -0.347 175.731 176.117 -0.066 0.000 0.999 279 I CA -0.522 60.733 61.300 -0.076 0.000 1.163 279 I CB 1.985 39.943 38.000 -0.069 0.000 1.316 279 I HN 0.538 nan 8.210 nan 0.000 0.454 280 T N 7.493 121.999 114.554 -0.080 0.000 2.744 280 T HA 0.570 4.932 4.350 0.021 0.000 0.291 280 T C -0.073 174.609 174.700 -0.031 0.000 0.957 280 T CA -0.307 61.772 62.100 -0.035 0.000 1.002 280 T CB 0.722 69.587 68.868 -0.005 0.000 0.919 280 T HN 0.272 nan 8.240 nan 0.000 0.468 281 L N 4.810 126.034 121.223 0.001 0.000 2.303 281 L HA 0.581 4.933 4.340 0.021 0.000 0.266 281 L C -1.889 175.011 176.870 0.049 0.000 1.011 281 L CA -2.643 52.200 54.840 0.006 0.000 0.818 281 L CB 1.606 43.661 42.059 -0.007 0.000 1.326 281 L HN 0.392 nan 8.230 nan 0.000 0.435 282 P HA 0.035 nan 4.420 nan 0.000 0.272 282 P C 0.188 177.354 177.300 -0.223 0.000 1.230 282 P CA -0.193 62.839 63.100 -0.113 0.000 0.788 282 P CB 1.211 32.870 31.700 -0.069 0.000 0.949 283 V N -2.658 117.022 119.914 -0.390 0.000 3.635 283 V HA 0.245 4.377 4.120 0.021 0.000 0.266 283 V C 0.125 175.910 176.094 -0.515 0.000 1.316 283 V CA 0.436 62.542 62.300 -0.324 0.000 1.060 283 V CB -0.302 31.397 31.823 -0.206 0.000 0.820 283 V HN 0.595 nan 8.190 nan 0.000 0.447 284 D N -0.367 119.510 120.400 -0.873 0.000 2.599 284 D HA 0.602 5.255 4.640 0.021 0.000 0.252 284 D C -1.097 174.512 176.300 -1.152 0.000 1.232 284 D CA -0.551 52.947 54.000 -0.836 0.000 0.819 284 D CB 1.668 42.276 40.800 -0.320 0.000 1.401 284 D HN 0.096 nan 8.370 nan 0.000 0.429 285 F N -1.419 118.588 119.950 0.096 0.000 2.685 285 F HA 0.598 5.137 4.527 0.020 0.000 0.315 285 F C -0.510 175.395 175.800 0.174 0.000 1.126 285 F CA -1.298 56.798 58.000 0.160 0.000 0.950 285 F CB 1.773 40.932 39.000 0.265 0.000 1.360 285 F HN 0.124 nan 8.300 nan 0.000 0.469 286 V N 1.412 121.590 119.914 0.440 0.000 2.328 286 V HA 0.487 4.619 4.120 0.021 0.000 0.278 286 V C -0.032 176.329 176.094 0.445 0.000 1.021 286 V CA -0.563 61.971 62.300 0.390 0.000 0.838 286 V CB 1.109 33.172 31.823 0.400 0.000 0.999 286 V HN 0.926 nan 8.190 nan 0.000 0.447 287 T N 2.484 117.287 114.554 0.414 0.000 2.897 287 T HA 0.901 5.263 4.350 0.021 0.000 0.278 287 T C -0.172 174.844 174.700 0.527 0.000 0.981 287 T CA -0.417 61.943 62.100 0.434 0.000 0.973 287 T CB 2.108 71.243 68.868 0.445 0.000 1.092 287 T HN 1.034 nan 8.240 nan 0.000 0.543 288 A N 0.681 123.759 122.820 0.429 0.000 2.520 288 A HA 0.569 4.901 4.320 0.021 0.000 0.298 288 A C 0.565 177.999 177.584 -0.249 0.000 1.051 288 A CA -0.519 51.634 52.037 0.193 0.000 0.690 288 A CB 1.359 20.410 19.000 0.085 0.000 1.281 288 A HN 0.872 nan 8.150 nan 0.000 0.402 289 D N 0.889 120.810 120.400 -0.799 0.000 2.312 289 D HA 0.014 4.667 4.640 0.021 0.000 0.211 289 D C 0.299 176.268 176.300 -0.550 0.000 0.964 289 D CA 1.169 54.412 54.000 -1.261 0.000 0.877 289 D CB -0.081 40.023 40.800 -1.160 0.000 0.924 289 D HN 0.651 nan 8.370 nan 0.000 0.515 290 K N -2.126 118.107 120.400 -0.278 0.000 2.607 290 K HA 0.329 4.662 4.320 0.021 0.000 0.287 290 K C -1.445 175.168 176.600 0.021 0.000 0.996 290 K CA -0.929 55.294 56.287 -0.106 0.000 0.876 290 K CB 0.201 32.639 32.500 -0.103 0.000 1.496 290 K HN -0.139 nan 8.250 nan 0.000 0.415 291 F N 1.954 121.875 119.950 -0.050 0.000 2.679 291 F HA 0.276 4.815 4.527 0.020 0.000 0.351 291 F C -0.852 174.980 175.800 0.054 0.000 1.279 291 F CA 0.520 58.553 58.000 0.056 0.000 1.227 291 F CB -0.003 39.047 39.000 0.083 0.000 1.623 291 F HN 0.659 nan 8.300 nan 0.000 0.666 292 D N 1.931 122.116 120.400 -0.358 0.000 2.837 292 D HA 0.043 4.696 4.640 0.021 0.000 0.220 292 D C 0.582 176.242 176.300 -1.066 0.000 1.236 292 D CA -0.462 53.130 54.000 -0.679 0.000 0.838 292 D CB 1.313 41.937 40.800 -0.294 0.000 1.647 292 D HN 0.429 nan 8.370 nan 0.000 0.486 293 E N 1.387 120.467 120.200 -1.866 0.000 2.209 293 E HA -0.237 4.125 4.350 0.021 0.000 0.196 293 E C -0.074 175.979 176.600 -0.910 0.000 0.993 293 E CA 1.260 56.616 56.400 -1.740 0.000 0.819 293 E CB 0.051 28.584 29.700 -1.946 0.000 0.745 293 E HN 0.542 nan 8.360 nan 0.000 0.477 294 H N -0.636 118.183 119.070 -0.419 0.000 2.472 294 H HA 0.426 4.995 4.556 0.021 0.000 0.287 294 H C -0.029 175.212 175.328 -0.144 0.000 1.112 294 H CA -0.094 55.820 56.048 -0.224 0.000 1.021 294 H CB 0.900 30.546 29.762 -0.193 0.000 1.635 294 H HN 0.184 nan 8.280 nan 0.000 0.559 295 A N 0.613 123.407 122.820 -0.045 0.000 2.280 295 A HA 0.302 4.634 4.320 0.021 0.000 0.268 295 A C 0.246 177.857 177.584 0.045 0.000 1.111 295 A CA -0.556 51.474 52.037 -0.012 0.000 0.814 295 A CB 0.505 19.499 19.000 -0.010 0.000 1.093 295 A HN 0.385 nan 8.150 nan 0.000 0.498 296 K N 0.104 120.508 120.400 0.008 0.000 2.249 296 K HA 0.382 4.714 4.320 0.021 0.000 0.280 296 K C -0.545 176.192 176.600 0.228 0.000 1.033 296 K CA 0.082 56.421 56.287 0.086 0.000 0.946 296 K CB 0.686 33.224 32.500 0.062 0.000 1.005 296 K HN 0.714 nan 8.250 nan 0.000 0.469 297 T N 1.123 115.842 114.554 0.276 0.000 2.907 297 T HA 0.583 4.945 4.350 0.021 0.000 0.284 297 T C 0.053 174.990 174.700 0.394 0.000 1.004 297 T CA -0.710 61.603 62.100 0.355 0.000 1.063 297 T CB 1.697 70.684 68.868 0.199 0.000 0.992 297 T HN 0.772 nan 8.240 nan 0.000 0.483 298 G N 0.677 109.712 108.800 0.392 0.000 2.870 298 G HA2 0.669 4.641 3.960 0.021 0.000 0.299 298 G HA3 0.669 4.641 3.960 0.021 0.000 0.299 298 G C -1.899 173.096 174.900 0.158 0.000 1.324 298 G CA -0.520 44.689 45.100 0.181 0.000 0.808 298 G HN 0.540 nan 8.290 nan 0.000 0.535 299 Q N -1.429 118.409 119.800 0.063 0.000 2.462 299 Q HA 0.695 5.048 4.340 0.021 0.000 0.285 299 Q C -1.151 174.898 176.000 0.083 0.000 1.035 299 Q CA -0.738 55.127 55.803 0.103 0.000 0.799 299 Q CB 2.731 31.510 28.738 0.069 0.000 1.452 299 Q HN 1.202 nan 8.270 nan 0.000 0.404 300 A N 0.311 123.228 122.820 0.161 0.000 2.601 300 A HA 0.787 5.120 4.320 0.021 0.000 0.291 300 A C -0.981 176.737 177.584 0.223 0.000 1.075 300 A CA -0.275 51.873 52.037 0.185 0.000 0.671 300 A CB 1.598 20.739 19.000 0.235 0.000 1.277 300 A HN 0.685 nan 8.150 nan 0.000 0.417 301 T N -2.001 112.664 114.554 0.185 0.000 2.907 301 T HA 0.588 4.951 4.350 0.021 0.000 0.290 301 T C 1.174 176.022 174.700 0.247 0.000 1.066 301 T CA 0.041 62.205 62.100 0.108 0.000 1.012 301 T CB 0.706 69.587 68.868 0.023 0.000 1.184 301 T HN 1.780 nan 8.240 nan 0.000 0.522 302 V N -0.393 119.632 119.914 0.186 0.000 2.343 302 V HA 0.042 4.175 4.120 0.021 0.000 0.247 302 V C 2.966 179.151 176.094 0.153 0.000 1.051 302 V CA 1.747 64.195 62.300 0.248 0.000 1.036 302 V CB -2.024 29.893 31.823 0.157 0.000 0.654 302 V HN 1.043 nan 8.190 nan 0.000 0.451 303 A N 1.371 124.245 122.820 0.091 0.000 1.930 303 A HA -0.132 4.200 4.320 0.021 0.000 0.217 303 A C 2.555 180.175 177.584 0.060 0.000 1.175 303 A CA 2.353 54.427 52.037 0.061 0.000 0.627 303 A CB -0.783 18.237 19.000 0.034 0.000 0.815 303 A HN 0.855 nan 8.150 nan 0.000 0.443 304 S N -1.528 114.213 115.700 0.069 0.000 2.439 304 S HA 0.407 4.889 4.470 0.021 0.000 0.224 304 S C 1.200 175.836 174.600 0.061 0.000 1.029 304 S CA 1.110 59.341 58.200 0.052 0.000 0.946 304 S CB -0.754 62.470 63.200 0.040 0.000 0.797 304 S HN 2.129 nan 8.310 nan 0.000 0.504 305 G N 0.752 109.616 108.800 0.107 0.000 2.781 305 G HA2 -0.127 3.845 3.960 0.021 0.000 0.683 305 G HA3 -0.127 3.845 3.960 0.021 0.000 0.683 305 G C -0.660 174.284 174.900 0.074 0.000 1.390 305 G CA -0.414 44.744 45.100 0.096 0.000 0.850 305 G HN 0.585 nan 8.290 nan 0.000 0.557 306 I N 2.280 122.874 120.570 0.040 0.000 2.342 306 I HA 0.268 4.450 4.170 0.021 0.000 0.291 306 I C -1.665 174.454 176.117 0.003 0.000 1.010 306 I CA -1.919 59.391 61.300 0.017 0.000 1.308 306 I CB 1.563 39.542 38.000 -0.036 0.000 1.400 306 I HN 0.245 nan 8.210 nan 0.000 0.488 307 P HA 0.020 nan 4.420 nan 0.000 0.268 307 P C -0.515 176.838 177.300 0.088 0.000 1.208 307 P CA -0.279 62.796 63.100 -0.041 0.000 0.777 307 P CB 0.497 32.042 31.700 -0.257 0.000 0.875 308 A N 2.237 125.109 122.820 0.088 0.000 2.511 308 A HA 0.437 4.769 4.320 0.021 0.000 0.242 308 A C 1.529 179.252 177.584 0.231 0.000 1.069 308 A CA 0.713 52.816 52.037 0.110 0.000 0.763 308 A CB -1.311 17.728 19.000 0.065 0.000 1.001 308 A HN 0.874 nan 8.150 nan 0.000 0.498 309 G N 0.303 109.198 108.800 0.159 0.000 2.199 309 G HA2 -0.246 3.726 3.960 0.021 0.000 0.254 309 G HA3 -0.246 3.726 3.960 0.021 0.000 0.254 309 G C -0.110 174.828 174.900 0.063 0.000 0.982 309 G CA 0.509 45.679 45.100 0.116 0.000 0.632 309 G HN 0.790 nan 8.290 nan 0.000 0.529 310 W N 0.458 121.743 121.300 -0.026 0.000 2.671 310 W HA 0.846 5.518 4.660 0.020 0.000 0.360 310 W C 0.565 177.042 176.519 -0.071 0.000 1.128 310 W CA -0.708 56.624 57.345 -0.020 0.000 1.184 310 W CB 0.988 30.451 29.460 0.004 0.000 1.415 310 W HN 0.339 nan 8.180 nan 0.000 0.604 311 M N 0.773 120.470 119.600 0.162 0.000 2.465 311 M HA 0.732 5.225 4.480 0.021 0.000 0.284 311 M C -0.289 175.998 176.300 -0.021 0.000 1.212 311 M CA -0.981 54.293 55.300 -0.044 0.000 0.910 311 M CB 1.800 34.339 32.600 -0.102 0.000 1.725 311 M HN 0.464 nan 8.290 nan 0.000 0.477 312 G N 1.908 110.582 108.800 -0.209 0.000 2.339 312 G HA2 0.581 4.553 3.960 0.021 0.000 0.287 312 G HA3 0.581 4.553 3.960 0.021 0.000 0.287 312 G C -0.104 174.883 174.900 0.145 0.000 1.163 312 G CA -0.690 44.451 45.100 0.068 0.000 0.872 312 G HN 0.822 nan 8.290 nan 0.000 0.464 313 L N 1.253 122.579 121.223 0.172 0.000 2.766 313 L HA 0.350 4.703 4.340 0.021 0.000 0.242 313 L C 0.112 177.139 176.870 0.263 0.000 1.136 313 L CA 0.097 54.972 54.840 0.058 0.000 0.933 313 L CB 0.542 42.269 42.059 -0.554 0.000 1.241 313 L HN 0.456 nan 8.230 nan 0.000 0.522 314 D N -1.285 119.360 120.400 0.409 0.000 2.653 314 D HA 0.225 4.877 4.640 0.021 0.000 0.258 314 D C -0.818 175.729 176.300 0.413 0.000 1.252 314 D CA -0.487 53.764 54.000 0.418 0.000 0.777 314 D CB 1.603 42.678 40.800 0.458 0.000 1.339 314 D HN 0.029 nan 8.370 nan 0.000 0.422 315 C N 0.320 119.801 119.300 0.301 0.000 2.470 315 C HA 1.038 5.510 4.460 0.021 0.000 0.350 315 C C 1.183 176.210 174.990 0.062 0.000 1.341 315 C CA -0.002 59.109 59.018 0.155 0.000 2.440 315 C CB 0.220 27.983 27.740 0.039 0.000 2.295 315 C HN 0.519 nan 8.230 nan 0.000 0.645 316 G N -0.197 108.541 108.800 -0.103 0.000 2.671 316 G HA2 0.616 4.588 3.960 0.021 0.000 0.275 316 G HA3 0.616 4.588 3.960 0.021 0.000 0.275 316 G C -2.101 172.724 174.900 -0.125 0.000 1.368 316 G CA -0.775 44.275 45.100 -0.083 0.000 1.044 316 G HN 0.488 nan 8.290 nan 0.000 0.543 317 P HA 0.006 nan 4.420 nan 0.000 0.216 317 P C 1.391 178.605 177.300 -0.143 0.000 1.153 317 P CA 0.899 63.940 63.100 -0.097 0.000 0.844 317 P CB 0.360 32.024 31.700 -0.061 0.000 0.787 318 E N -0.382 119.722 120.200 -0.159 0.000 2.110 318 E HA -0.100 4.263 4.350 0.021 0.000 0.193 318 E C 2.104 178.548 176.600 -0.259 0.000 0.988 318 E CA 1.263 57.558 56.400 -0.175 0.000 0.804 318 E CB -0.918 28.687 29.700 -0.158 0.000 0.745 318 E HN 0.058 nan 8.360 nan 0.000 0.458 319 S N -0.493 114.987 115.700 -0.366 0.000 2.368 319 S HA -0.089 4.393 4.470 0.021 0.000 0.224 319 S C 2.065 176.178 174.600 -0.811 0.000 1.029 319 S CA 0.991 58.819 58.200 -0.620 0.000 0.988 319 S CB -0.244 62.547 63.200 -0.683 0.000 0.838 319 S HN 0.182 nan 8.310 nan 0.000 0.462 320 S N 1.293 116.694 115.700 -0.498 0.000 2.383 320 S HA -0.096 4.386 4.470 0.021 0.000 0.229 320 S C 1.848 176.336 174.600 -0.187 0.000 1.030 320 S CA 1.201 59.219 58.200 -0.303 0.000 1.002 320 S CB -0.148 62.968 63.200 -0.139 0.000 0.829 320 S HN 0.443 nan 8.310 nan 0.000 0.467 321 K N 1.002 121.296 120.400 -0.178 0.000 2.002 321 K HA -0.026 4.306 4.320 0.021 0.000 0.209 321 K C 2.229 178.778 176.600 -0.085 0.000 1.048 321 K CA 0.977 57.200 56.287 -0.107 0.000 0.930 321 K CB -0.059 32.382 32.500 -0.099 0.000 0.714 321 K HN 0.094 nan 8.250 nan 0.000 0.438 322 K N 0.214 120.539 120.400 -0.124 0.000 2.063 322 K HA -0.159 4.173 4.320 0.021 0.000 0.208 322 K C 2.224 178.864 176.600 0.067 0.000 1.048 322 K CA 1.487 57.744 56.287 -0.051 0.000 0.928 322 K CB -0.447 32.005 32.500 -0.079 0.000 0.713 322 K HN 0.197 nan 8.250 nan 0.000 0.442 323 Y N 1.662 121.898 120.300 -0.106 0.000 2.128 323 Y HA -0.200 4.363 4.550 0.022 0.000 0.284 323 Y C 2.891 178.716 175.900 -0.125 0.000 1.154 323 Y CA 1.172 59.192 58.100 -0.133 0.000 1.149 323 Y CB -1.333 37.036 38.460 -0.151 0.000 0.976 323 Y HN 0.203 nan 8.280 nan 0.000 0.505 324 S N -0.262 115.479 115.700 0.070 0.000 2.399 324 S HA -0.192 4.290 4.470 0.021 0.000 0.231 324 S C 1.804 176.399 174.600 -0.009 0.000 1.022 324 S CA 1.387 59.589 58.200 0.005 0.000 0.983 324 S CB -0.369 62.824 63.200 -0.010 0.000 0.803 324 S HN 0.556 nan 8.310 nan 0.000 0.480 325 E N 1.006 121.204 120.200 -0.004 0.000 2.077 325 E HA -0.045 4.317 4.350 0.021 0.000 0.193 325 E C 2.424 179.015 176.600 -0.015 0.000 0.989 325 E CA 1.105 57.498 56.400 -0.012 0.000 0.800 325 E CB -0.374 29.318 29.700 -0.013 0.000 0.746 325 E HN 0.748 nan 8.360 nan 0.000 0.452 326 A N 0.551 123.361 122.820 -0.016 0.000 1.929 326 A HA -0.102 4.230 4.320 0.021 0.000 0.216 326 A C 2.405 179.961 177.584 -0.046 0.000 1.176 326 A CA 0.857 52.872 52.037 -0.036 0.000 0.628 326 A CB -0.412 18.553 19.000 -0.057 0.000 0.816 326 A HN 0.119 nan 8.150 nan 0.000 0.444 327 V N -0.107 119.774 119.914 -0.055 0.000 2.515 327 V HA -0.223 3.910 4.120 0.021 0.000 0.250 327 V C 2.993 179.069 176.094 -0.030 0.000 1.058 327 V CA 1.776 64.041 62.300 -0.059 0.000 1.064 327 V CB -1.044 30.734 31.823 -0.075 0.000 0.675 327 V HN 0.601 nan 8.190 nan 0.000 0.461 328 A N 0.407 123.214 122.820 -0.023 0.000 1.930 328 A HA -0.174 4.158 4.320 0.021 0.000 0.217 328 A C 2.327 179.906 177.584 -0.009 0.000 1.175 328 A CA 1.454 53.483 52.037 -0.014 0.000 0.627 328 A CB -0.369 18.623 19.000 -0.014 0.000 0.815 328 A HN 0.568 nan 8.150 nan 0.000 0.443 329 R N -0.143 120.351 120.500 -0.009 0.000 2.240 329 R HA 0.264 4.617 4.340 0.021 0.000 0.203 329 R C 1.046 177.350 176.300 0.006 0.000 1.011 329 R CA 0.415 56.514 56.100 -0.003 0.000 1.007 329 R CB -0.454 29.843 30.300 -0.005 0.000 0.911 329 R HN 0.435 nan 8.270 nan 0.000 0.468 330 A N 1.542 124.367 122.820 0.008 0.000 2.406 330 A HA 0.131 4.463 4.320 0.021 0.000 0.243 330 A C 0.705 178.308 177.584 0.031 0.000 1.082 330 A CA 0.066 52.121 52.037 0.030 0.000 0.786 330 A CB 0.481 19.501 19.000 0.033 0.000 1.029 330 A HN -0.016 nan 8.150 nan 0.000 0.495 331 K N -0.792 119.635 120.400 0.045 0.000 2.440 331 K HA 0.207 4.540 4.320 0.021 0.000 0.207 331 K C -0.026 176.584 176.600 0.016 0.000 1.112 331 K CA 0.450 56.751 56.287 0.022 0.000 1.036 331 K CB 0.719 33.227 32.500 0.012 0.000 0.935 331 K HN 0.831 nan 8.250 nan 0.000 0.564 332 Q N 0.207 120.039 119.800 0.052 0.000 2.320 332 Q HA 0.508 4.860 4.340 0.021 0.000 0.272 332 Q C -1.719 174.397 176.000 0.192 0.000 1.023 332 Q CA -0.416 55.407 55.803 0.033 0.000 0.855 332 Q CB 1.824 30.466 28.738 -0.160 0.000 1.367 332 Q HN 0.001 nan 8.270 nan 0.000 0.406 333 I N 2.758 123.432 120.570 0.174 0.000 2.656 333 I HA 0.517 4.699 4.170 0.021 0.000 0.292 333 I C -1.111 175.167 176.117 0.267 0.000 1.144 333 I CA -1.101 60.339 61.300 0.233 0.000 1.038 333 I CB 2.461 40.523 38.000 0.104 0.000 1.244 333 I HN 0.360 nan 8.210 nan 0.000 0.420 334 V N 4.615 124.726 119.914 0.330 0.000 2.444 334 V HA 0.407 4.540 4.120 0.021 0.000 0.294 334 V C -1.383 174.880 176.094 0.281 0.000 1.022 334 V CA -0.402 62.089 62.300 0.318 0.000 0.850 334 V CB 2.110 34.176 31.823 0.404 0.000 0.992 334 V HN 0.621 nan 8.190 nan 0.000 0.426 335 W N 6.367 127.703 121.300 0.060 0.000 2.538 335 W HA 0.522 5.199 4.660 0.027 0.000 0.322 335 W C -0.697 175.831 176.519 0.015 0.000 1.028 335 W CA -1.288 56.061 57.345 0.008 0.000 1.228 335 W CB 1.420 30.867 29.460 -0.022 0.000 1.356 335 W HN 0.608 nan 8.180 nan 0.000 0.452 336 N N 4.575 123.544 118.700 0.449 0.000 2.549 336 N HA 0.486 5.238 4.740 0.021 0.000 0.281 336 N C -0.446 175.167 175.510 0.172 0.000 1.084 336 N CA 0.290 53.445 53.050 0.175 0.000 0.862 336 N CB 1.282 39.851 38.487 0.137 0.000 1.333 336 N HN 0.743 nan 8.380 nan 0.000 0.523 337 G N 3.331 112.148 108.800 0.029 0.000 2.784 337 G HA2 -0.127 3.846 3.960 0.021 0.000 0.686 337 G HA3 -0.127 3.846 3.960 0.021 0.000 0.686 337 G C -3.358 171.638 174.900 0.160 0.000 1.156 337 G CA -1.012 44.130 45.100 0.071 0.000 0.757 337 G HN 0.425 nan 8.290 nan 0.000 0.642 338 P HA 0.421 nan 4.420 nan 0.000 0.277 338 P C 1.038 178.509 177.300 0.286 0.000 1.240 338 P CA 0.163 63.382 63.100 0.197 0.000 0.798 338 P CB 1.488 33.294 31.700 0.178 0.000 0.979 339 V N -1.486 118.621 119.914 0.321 0.000 3.577 339 V HA 0.576 4.708 4.120 0.021 0.000 0.294 339 V C 0.536 176.806 176.094 0.294 0.000 1.317 339 V CA 0.523 62.981 62.300 0.264 0.000 1.169 339 V CB -0.766 31.203 31.823 0.244 0.000 1.011 339 V HN 0.772 nan 8.190 nan 0.000 0.426 340 G N -1.097 107.895 108.800 0.320 0.000 2.451 340 G HA2 0.419 4.391 3.960 0.021 0.000 0.292 340 G HA3 0.419 4.391 3.960 0.021 0.000 0.292 340 G C -1.083 174.010 174.900 0.322 0.000 1.427 340 G CA -0.228 45.068 45.100 0.327 0.000 0.792 340 G HN 0.230 nan 8.290 nan 0.000 0.498 341 V N 2.379 122.433 119.914 0.234 0.000 2.180 341 V HA 0.095 4.227 4.120 0.021 0.000 0.238 341 V C 1.566 177.716 176.094 0.094 0.000 1.337 341 V CA 0.597 62.923 62.300 0.044 0.000 1.338 341 V CB -1.650 30.073 31.823 -0.167 0.000 1.431 341 V HN 0.672 nan 8.190 nan 0.000 0.498 342 F N 1.966 121.974 119.950 0.097 0.000 2.583 342 F HA -0.062 4.478 4.527 0.023 0.000 0.297 342 F C 1.785 177.635 175.800 0.083 0.000 1.131 342 F CA 0.800 58.892 58.000 0.153 0.000 1.467 342 F CB -0.251 38.855 39.000 0.176 0.000 1.097 342 F HN 0.478 nan 8.300 nan 0.000 0.586 343 E N -0.337 119.355 120.200 -0.847 0.000 2.347 343 E HA -0.122 4.240 4.350 0.021 0.000 0.196 343 E C -0.309 176.181 176.600 -0.185 0.000 1.008 343 E CA 0.322 56.296 56.400 -0.710 0.000 0.852 343 E CB -0.451 28.710 29.700 -0.898 0.000 0.783 343 E HN 0.443 nan 8.360 nan 0.000 0.505 344 W N 1.930 123.202 121.300 -0.045 0.000 2.362 344 W HA 0.278 4.951 4.660 0.022 0.000 0.316 344 W C 1.191 177.740 176.519 0.050 0.000 1.024 344 W CA -1.836 55.514 57.345 0.009 0.000 1.270 344 W CB 1.365 30.892 29.460 0.111 0.000 1.273 344 W HN -0.026 nan 8.180 nan 0.000 0.424 345 E N 3.442 123.769 120.200 0.211 0.000 2.164 345 E HA -0.270 4.092 4.350 0.021 0.000 0.206 345 E C 2.038 178.673 176.600 0.057 0.000 1.032 345 E CA 2.671 59.160 56.400 0.148 0.000 0.832 345 E CB 0.015 29.767 29.700 0.087 0.000 0.742 345 E HN 0.428 nan 8.360 nan 0.000 0.460 346 A N -1.324 121.420 122.820 -0.128 0.000 2.172 346 A HA -0.046 4.287 4.320 0.021 0.000 0.216 346 A C 1.276 178.529 177.584 -0.552 0.000 1.154 346 A CA 1.042 52.827 52.037 -0.419 0.000 0.701 346 A CB -0.421 18.146 19.000 -0.722 0.000 0.789 346 A HN 0.339 nan 8.150 nan 0.000 0.465 347 F N -2.351 117.726 119.950 0.212 0.000 2.735 347 F HA 0.434 4.972 4.527 0.019 0.000 0.308 347 F C 1.575 177.518 175.800 0.239 0.000 1.112 347 F CA 0.320 58.456 58.000 0.226 0.000 1.235 347 F CB 0.633 39.786 39.000 0.254 0.000 1.027 347 F HN 0.157 nan 8.300 nan 0.000 0.528 348 A N -0.727 122.299 122.820 0.344 0.000 2.390 348 A HA 0.120 4.452 4.320 0.021 0.000 0.232 348 A C 1.888 179.636 177.584 0.274 0.000 1.233 348 A CA 0.134 52.396 52.037 0.376 0.000 0.907 348 A CB 0.018 19.293 19.000 0.457 0.000 0.967 348 A HN 0.086 nan 8.150 nan 0.000 0.512 349 Q N 0.199 120.118 119.800 0.200 0.000 2.135 349 Q HA -0.132 4.220 4.340 0.021 0.000 0.204 349 Q C 2.028 178.094 176.000 0.110 0.000 0.981 349 Q CA 1.813 57.686 55.803 0.118 0.000 0.856 349 Q CB -1.015 27.776 28.738 0.089 0.000 0.902 349 Q HN 0.604 nan 8.270 nan 0.000 0.425 350 G N -0.363 108.539 108.800 0.169 0.000 2.408 350 G HA2 -0.198 3.774 3.960 0.021 0.000 0.217 350 G HA3 -0.198 3.774 3.960 0.021 0.000 0.217 350 G C 1.417 176.434 174.900 0.195 0.000 1.150 350 G CA 1.254 46.456 45.100 0.170 0.000 0.776 350 G HN 0.356 nan 8.290 nan 0.000 0.542 351 T N 0.423 115.118 114.554 0.236 0.000 2.942 351 T HA -0.022 4.340 4.350 0.021 0.000 0.265 351 T C 2.618 177.404 174.700 0.142 0.000 1.062 351 T CA 1.206 63.472 62.100 0.277 0.000 1.139 351 T CB 0.014 69.064 68.868 0.302 0.000 0.883 351 T HN 0.238 nan 8.240 nan 0.000 0.468 352 K N 1.285 121.685 120.400 -0.001 0.000 2.057 352 K HA 0.161 4.494 4.320 0.021 0.000 0.206 352 K C 2.739 179.237 176.600 -0.170 0.000 1.050 352 K CA 0.934 57.055 56.287 -0.277 0.000 0.935 352 K CB -0.925 31.380 32.500 -0.326 0.000 0.715 352 K HN 0.495 nan 8.250 nan 0.000 0.439 353 A N 0.434 123.224 122.820 -0.051 0.000 1.930 353 A HA -0.030 4.302 4.320 0.021 0.000 0.217 353 A C 2.126 179.706 177.584 -0.007 0.000 1.175 353 A CA 1.381 53.399 52.037 -0.031 0.000 0.627 353 A CB -0.476 18.521 19.000 -0.005 0.000 0.815 353 A HN 0.306 nan 8.150 nan 0.000 0.443 354 L N -1.145 120.101 121.223 0.039 0.000 2.083 354 L HA -0.096 4.257 4.340 0.021 0.000 0.209 354 L C 2.401 179.301 176.870 0.050 0.000 1.083 354 L CA 2.468 57.301 54.840 -0.012 0.000 0.752 354 L CB -0.678 41.316 42.059 -0.108 0.000 0.899 354 L HN 0.477 nan 8.230 nan 0.000 0.433 355 M N -0.703 119.004 119.600 0.178 0.000 2.117 355 M HA -0.183 4.310 4.480 0.021 0.000 0.262 355 M C 1.768 178.092 176.300 0.040 0.000 1.065 355 M CA 1.659 57.070 55.300 0.185 0.000 1.114 355 M CB -0.566 32.018 32.600 -0.026 0.000 1.361 355 M HN 0.212 nan 8.290 nan 0.000 0.408 356 D N -0.032 120.347 120.400 -0.035 0.000 2.104 356 D HA -0.163 4.489 4.640 0.021 0.000 0.194 356 D C 1.966 178.258 176.300 -0.013 0.000 0.994 356 D CA 1.312 55.288 54.000 -0.040 0.000 0.830 356 D CB -0.233 40.531 40.800 -0.060 0.000 0.959 356 D HN 0.386 nan 8.370 nan 0.000 0.452 357 E N 0.447 120.638 120.200 -0.014 0.000 2.051 357 E HA -0.095 4.267 4.350 0.021 0.000 0.192 357 E C 2.489 179.084 176.600 -0.007 0.000 0.991 357 E CA 0.282 56.672 56.400 -0.018 0.000 0.799 357 E CB -0.617 29.063 29.700 -0.033 0.000 0.748 357 E HN 0.153 nan 8.360 nan 0.000 0.449 358 V N 1.040 120.959 119.914 0.009 0.000 2.392 358 V HA -0.203 3.929 4.120 0.021 0.000 0.249 358 V C 2.515 178.638 176.094 0.048 0.000 1.059 358 V CA 1.236 63.561 62.300 0.041 0.000 1.051 358 V CB -0.447 31.462 31.823 0.143 0.000 0.658 358 V HN 0.063 nan 8.190 nan 0.000 0.455 359 V N -0.457 119.482 119.914 0.042 0.000 2.358 359 V HA -0.247 3.885 4.120 0.021 0.000 0.246 359 V C 2.407 178.511 176.094 0.017 0.000 1.047 359 V CA 2.023 64.340 62.300 0.029 0.000 1.035 359 V CB -0.546 31.288 31.823 0.019 0.000 0.658 359 V HN 0.514 nan 8.190 nan 0.000 0.452 360 K N 0.281 120.686 120.400 0.008 0.000 2.097 360 K HA -0.068 4.264 4.320 0.021 0.000 0.206 360 K C 2.225 178.828 176.600 0.005 0.000 1.049 360 K CA 1.405 57.694 56.287 0.003 0.000 0.933 360 K CB -0.453 32.045 32.500 -0.003 0.000 0.717 360 K HN 0.475 nan 8.250 nan 0.000 0.442 361 A N 0.649 123.472 122.820 0.006 0.000 1.898 361 A HA -0.150 4.182 4.320 0.021 0.000 0.216 361 A C 2.130 179.722 177.584 0.012 0.000 1.181 361 A CA 2.003 54.044 52.037 0.006 0.000 0.620 361 A CB -0.983 18.020 19.000 0.005 0.000 0.819 361 A HN 0.282 nan 8.150 nan 0.000 0.442 362 T N 0.925 115.489 114.554 0.018 0.000 2.720 362 T HA -0.167 4.195 4.350 0.021 0.000 0.268 362 T C 2.136 176.845 174.700 0.014 0.000 1.037 362 T CA 1.947 64.059 62.100 0.020 0.000 1.144 362 T CB -0.571 68.312 68.868 0.024 0.000 0.864 362 T HN 0.781 nan 8.240 nan 0.000 0.444 363 S N 0.959 116.665 115.700 0.011 0.000 2.547 363 S HA 0.051 4.533 4.470 0.021 0.000 0.235 363 S C 1.892 176.495 174.600 0.005 0.000 0.980 363 S CA 0.772 58.977 58.200 0.008 0.000 0.941 363 S CB -0.535 62.669 63.200 0.007 0.000 0.763 363 S HN 0.623 nan 8.310 nan 0.000 0.532 364 R N 0.450 120.953 120.500 0.005 0.000 2.397 364 R HA 0.644 4.996 4.340 0.021 0.000 0.241 364 R C 1.552 177.853 176.300 0.002 0.000 0.914 364 R CA 0.633 56.734 56.100 0.002 0.000 1.071 364 R CB -1.243 29.058 30.300 0.001 0.000 1.116 364 R HN 1.226 nan 8.270 nan 0.000 0.524 365 G N -1.582 107.220 108.800 0.004 0.000 2.184 365 G HA2 -0.202 3.770 3.960 0.021 0.000 0.206 365 G HA3 -0.202 3.770 3.960 0.021 0.000 0.206 365 G C 0.478 175.380 174.900 0.004 0.000 0.995 365 G CA 0.012 45.113 45.100 0.002 0.000 0.651 365 G HN 0.919 nan 8.290 nan 0.000 0.511 366 C N 2.792 122.097 119.300 0.009 0.000 2.632 366 C HA 0.584 5.056 4.460 0.021 0.000 0.415 366 C C 1.046 176.048 174.990 0.020 0.000 1.332 366 C CA -1.016 58.010 59.018 0.013 0.000 1.874 366 C CB -0.850 26.900 27.740 0.017 0.000 2.596 366 C HN 0.351 nan 8.230 nan 0.000 0.590 367 I N 7.010 127.590 120.570 0.016 0.000 2.347 367 I HA 0.194 4.376 4.170 0.021 0.000 0.294 367 I C 0.983 177.125 176.117 0.041 0.000 1.090 367 I CA 0.540 61.858 61.300 0.029 0.000 1.314 367 I CB 0.072 38.076 38.000 0.006 0.000 1.423 367 I HN 0.805 nan 8.210 nan 0.000 0.503 368 T N 5.366 119.948 114.554 0.047 0.000 2.758 368 T HA 0.752 5.114 4.350 0.021 0.000 0.285 368 T C -0.279 174.438 174.700 0.028 0.000 0.981 368 T CA -0.597 61.538 62.100 0.059 0.000 0.965 368 T CB 1.209 70.117 68.868 0.066 0.000 0.927 368 T HN 0.296 nan 8.240 nan 0.000 0.448 369 I N 4.426 125.029 120.570 0.055 0.000 2.410 369 I HA 0.375 4.558 4.170 0.021 0.000 0.286 369 I C -0.561 175.600 176.117 0.074 0.000 1.009 369 I CA -1.149 60.152 61.300 0.003 0.000 1.111 369 I CB 1.581 39.571 38.000 -0.017 0.000 1.262 369 I HN 0.487 nan 8.210 nan 0.000 0.443 370 I N 5.345 125.908 120.570 -0.011 0.000 2.339 370 I HA 0.350 4.532 4.170 0.021 0.000 0.290 370 I C 0.885 176.997 176.117 -0.009 0.000 0.994 370 I CA -0.278 61.012 61.300 -0.017 0.000 1.191 370 I CB 1.094 39.012 38.000 -0.136 0.000 1.343 370 I HN 0.566 nan 8.210 nan 0.000 0.458 371 G N 4.287 113.130 108.800 0.071 0.000 2.467 371 G HA2 0.449 4.421 3.960 0.021 0.000 0.257 371 G HA3 0.449 4.421 3.960 0.021 0.000 0.257 371 G C 0.509 175.421 174.900 0.020 0.000 1.227 371 G CA -0.315 44.867 45.100 0.135 0.000 0.835 371 G HN 0.775 nan 8.290 nan 0.000 0.556 372 G N -0.636 108.197 108.800 0.056 0.000 2.716 372 G HA2 0.570 4.542 3.960 0.021 0.000 0.251 372 G HA3 0.570 4.542 3.960 0.021 0.000 0.251 372 G C 0.849 175.735 174.900 -0.023 0.000 1.224 372 G CA 0.689 45.791 45.100 0.003 0.000 0.891 372 G HN 1.980 nan 8.290 nan 0.000 0.561 373 G N -0.692 108.093 108.800 -0.025 0.000 2.460 373 G HA2 -0.210 3.763 3.960 0.021 0.000 0.207 373 G HA3 -0.210 3.763 3.960 0.021 0.000 0.207 373 G C 0.671 175.556 174.900 -0.025 0.000 1.170 373 G CA 0.562 45.653 45.100 -0.015 0.000 1.151 373 G HN 0.532 nan 8.290 nan 0.000 0.575 374 D N 0.102 120.495 120.400 -0.012 0.000 2.224 374 D HA -0.014 4.639 4.640 0.021 0.000 0.205 374 D C 2.360 178.501 176.300 -0.265 0.000 0.965 374 D CA 1.842 55.851 54.000 0.015 0.000 0.852 374 D CB 0.070 40.965 40.800 0.158 0.000 0.947 374 D HN 0.435 nan 8.370 nan 0.000 0.494 375 T N -0.657 113.715 114.554 -0.302 0.000 3.088 375 T HA 0.155 4.518 4.350 0.021 0.000 0.259 375 T C 1.700 176.135 174.700 -0.441 0.000 1.122 375 T CA 0.952 62.738 62.100 -0.524 0.000 1.095 375 T CB 0.200 68.716 68.868 -0.587 0.000 0.930 375 T HN 0.053 nan 8.240 nan 0.000 0.508 376 A N 0.450 123.113 122.820 -0.261 0.000 1.903 376 A HA 0.108 4.440 4.320 0.021 0.000 0.213 376 A C 2.543 180.036 177.584 -0.151 0.000 1.185 376 A CA 1.770 53.694 52.037 -0.187 0.000 0.628 376 A CB -1.321 17.612 19.000 -0.111 0.000 0.830 376 A HN 0.533 nan 8.150 nan 0.000 0.446 377 T N -1.545 112.937 114.554 -0.120 0.000 2.881 377 T HA -0.178 4.184 4.350 0.021 0.000 0.270 377 T C 1.813 176.456 174.700 -0.094 0.000 1.068 377 T CA 1.944 64.005 62.100 -0.065 0.000 1.131 377 T CB -0.925 67.959 68.868 0.027 0.000 0.871 377 T HN 0.461 nan 8.240 nan 0.000 0.479 378 C N 1.324 120.505 119.300 -0.198 0.000 2.396 378 C HA -0.138 4.334 4.460 0.021 0.000 0.281 378 C C 3.084 178.108 174.990 0.057 0.000 1.208 378 C CA 1.074 60.013 59.018 -0.132 0.000 1.754 378 C CB -1.460 26.107 27.740 -0.288 0.000 2.044 378 C HN 0.850 nan 8.230 nan 0.000 0.449 379 C N 1.500 120.822 119.300 0.037 0.000 2.398 379 C HA -0.111 4.361 4.460 0.021 0.000 0.279 379 C C 2.872 177.893 174.990 0.053 0.000 1.250 379 C CA 0.851 59.924 59.018 0.092 0.000 1.786 379 C CB -1.966 25.755 27.740 -0.032 0.000 2.018 379 C HN 0.718 nan 8.230 nan 0.000 0.494 380 A N 1.424 124.222 122.820 -0.036 0.000 1.855 380 A HA 0.058 4.390 4.320 0.021 0.000 0.215 380 A C 2.343 179.862 177.584 -0.108 0.000 1.191 380 A CA 2.476 54.478 52.037 -0.058 0.000 0.613 380 A CB -0.877 18.083 19.000 -0.066 0.000 0.829 380 A HN 0.641 nan 8.150 nan 0.000 0.442 381 K N -1.515 118.739 120.400 -0.243 0.000 2.589 381 K HA 0.022 4.354 4.320 0.021 0.000 0.192 381 K C 1.044 177.255 176.600 -0.649 0.000 1.029 381 K CA 0.869 56.880 56.287 -0.460 0.000 1.031 381 K CB -1.122 nan 32.500 nan 0.000 0.821 381 K HN 0.860 nan 8.250 nan 0.000 0.502 382 W N -0.435 120.863 121.300 -0.003 0.000 2.555 382 W HA 0.134 4.802 4.660 0.015 0.000 0.324 382 W C 0.114 176.630 176.519 -0.006 0.000 0.973 382 W CA -0.277 57.068 57.345 0.000 0.000 1.481 382 W CB 0.141 29.595 29.460 -0.009 0.000 1.064 382 W HN 0.510 nan 8.180 nan 0.000 0.543 383 N N 0.300 119.086 118.700 0.144 0.000 2.708 383 N HA -0.219 4.534 4.740 0.021 0.000 0.249 383 N C 0.188 175.753 175.510 0.091 0.000 1.097 383 N CA 1.050 54.151 53.050 0.085 0.000 0.710 383 N CB -1.814 36.715 38.487 0.070 0.000 1.032 383 N HN 0.154 nan 8.380 nan 0.000 0.551 384 T N -3.481 111.140 114.554 0.111 0.000 3.268 384 T HA 0.220 4.583 4.350 0.021 0.000 0.258 384 T C 0.742 175.461 174.700 0.030 0.000 0.966 384 T CA -0.649 61.495 62.100 0.074 0.000 0.952 384 T CB 0.294 69.214 68.868 0.087 0.000 1.132 384 T HN 0.307 nan 8.240 nan 0.000 0.536 385 E N 1.663 121.869 120.200 0.011 0.000 2.230 385 E HA -0.043 4.320 4.350 0.021 0.000 0.192 385 E C 0.846 177.431 176.600 -0.026 0.000 0.987 385 E CA 0.684 57.070 56.400 -0.024 0.000 0.841 385 E CB 0.006 29.687 29.700 -0.032 0.000 0.783 385 E HN 0.690 nan 8.360 nan 0.000 0.481 386 D N 0.823 121.219 120.400 -0.007 0.000 2.388 386 D HA 0.055 4.707 4.640 0.021 0.000 0.221 386 D C 0.941 177.243 176.300 0.004 0.000 1.133 386 D CA -0.044 53.954 54.000 -0.004 0.000 0.831 386 D CB 0.221 41.022 40.800 0.002 0.000 0.962 386 D HN -0.016 nan 8.370 nan 0.000 0.502 387 K N 0.041 120.445 120.400 0.007 0.000 2.358 387 K HA 0.158 4.490 4.320 0.021 0.000 0.200 387 K C 0.398 177.005 176.600 0.013 0.000 1.030 387 K CA -0.046 56.249 56.287 0.014 0.000 1.097 387 K CB 1.321 33.834 32.500 0.022 0.000 0.862 387 K HN 0.147 nan 8.250 nan 0.000 0.534 388 V N -3.870 116.045 119.914 0.001 0.000 3.126 388 V HA 0.354 4.486 4.120 0.021 0.000 0.314 388 V C 0.932 177.017 176.094 -0.015 0.000 1.138 388 V CA -0.864 61.435 62.300 -0.000 0.000 1.034 388 V CB 1.862 33.680 31.823 -0.008 0.000 1.075 388 V HN -0.133 nan 8.190 nan 0.000 0.442 389 S N 0.026 115.719 115.700 -0.011 0.000 2.368 389 S HA -0.030 4.452 4.470 0.021 0.000 0.224 389 S C 0.423 174.952 174.600 -0.119 0.000 1.029 389 S CA 2.059 60.255 58.200 -0.006 0.000 0.988 389 S CB -0.427 62.805 63.200 0.054 0.000 0.838 389 S HN 1.110 nan 8.310 nan 0.000 0.462 390 H N -0.955 117.889 119.070 -0.376 0.000 3.129 390 H HA 0.496 5.057 4.556 0.008 0.000 0.342 390 H C -1.900 173.214 175.328 -0.357 0.000 1.092 390 H CA -0.537 55.170 56.048 -0.568 0.000 1.310 390 H CB 0.956 29.869 29.762 -1.415 0.000 1.932 390 H HN -0.096 nan 8.280 nan 0.000 0.507 391 V N 4.138 123.586 119.914 -0.776 0.000 2.409 391 V HA 0.361 4.494 4.120 0.021 0.000 0.291 391 V C 0.381 176.028 176.094 -0.745 0.000 1.020 391 V CA -0.632 61.335 62.300 -0.556 0.000 0.848 391 V CB 1.365 33.015 31.823 -0.289 0.000 0.990 391 V HN 0.853 nan 8.190 nan 0.000 0.430 392 S N 2.867 118.295 115.700 -0.453 0.000 2.576 392 S HA 0.172 4.654 4.470 0.021 0.000 0.276 392 S C 1.275 175.884 174.600 0.016 0.000 1.339 392 S CA 0.225 58.353 58.200 -0.119 0.000 1.039 392 S CB 1.000 64.382 63.200 0.305 0.000 0.902 392 S HN 1.023 nan 8.310 nan 0.000 0.516 393 T N 0.987 115.631 114.554 0.150 0.000 3.122 393 T HA 0.382 4.745 4.350 0.021 0.000 0.250 393 T C 0.486 175.307 174.700 0.201 0.000 1.067 393 T CA 0.035 62.227 62.100 0.154 0.000 0.966 393 T CB 0.004 68.977 68.868 0.176 0.000 1.002 393 T HN 0.661 nan 8.240 nan 0.000 0.542 394 G N -0.668 108.283 108.800 0.252 0.000 2.782 394 G HA2 0.549 4.521 3.960 0.021 0.000 0.280 394 G HA3 0.549 4.521 3.960 0.021 0.000 0.280 394 G C 0.609 175.506 174.900 -0.004 0.000 1.526 394 G CA -0.215 44.930 45.100 0.075 0.000 1.083 394 G HN 0.219 nan 8.290 nan 0.000 0.552 395 G N 1.774 110.552 108.800 -0.037 0.000 2.424 395 G HA2 0.146 4.118 3.960 0.021 0.000 0.214 395 G HA3 0.146 4.118 3.960 0.021 0.000 0.214 395 G C 1.766 176.584 174.900 -0.138 0.000 1.202 395 G CA 1.368 46.438 45.100 -0.050 0.000 0.793 395 G HN 0.954 nan 8.290 nan 0.000 0.534 396 G N 0.907 109.597 108.800 -0.183 0.000 2.432 396 G HA2 0.091 4.063 3.960 0.021 0.000 0.219 396 G HA3 0.091 4.063 3.960 0.021 0.000 0.219 396 G C 1.950 176.508 174.900 -0.570 0.000 1.135 396 G CA 1.582 46.528 45.100 -0.257 0.000 0.767 396 G HN 0.653 nan 8.290 nan 0.000 0.550 397 A N 1.391 123.707 122.820 -0.840 0.000 1.854 397 A HA 0.032 4.364 4.320 0.021 0.000 0.214 397 A C 2.751 179.977 177.584 -0.596 0.000 1.192 397 A CA 2.322 53.786 52.037 -0.955 0.000 0.611 397 A CB -0.853 17.476 19.000 -1.119 0.000 0.832 397 A HN 0.729 nan 8.150 nan 0.000 0.442 398 S N -0.281 115.140 115.700 -0.464 0.000 2.419 398 S HA -0.087 4.395 4.470 0.021 0.000 0.233 398 S C 1.862 176.254 174.600 -0.348 0.000 1.016 398 S CA 1.253 59.181 58.200 -0.453 0.000 0.974 398 S CB -0.473 62.589 63.200 -0.230 0.000 0.786 398 S HN 0.334 nan 8.310 nan 0.000 0.492 399 L N 1.226 122.312 121.223 -0.228 0.000 2.027 399 L HA -0.008 4.344 4.340 0.021 0.000 0.206 399 L C 2.794 179.590 176.870 -0.125 0.000 1.074 399 L CA 2.122 56.884 54.840 -0.130 0.000 0.745 399 L CB -1.122 40.881 42.059 -0.092 0.000 0.898 399 L HN 0.359 nan 8.230 nan 0.000 0.433 400 E N 0.053 120.157 120.200 -0.159 0.000 2.070 400 E HA -0.244 4.119 4.350 0.021 0.000 0.197 400 E C 2.294 178.837 176.600 -0.095 0.000 1.004 400 E CA 1.398 57.734 56.400 -0.106 0.000 0.805 400 E CB -0.259 29.375 29.700 -0.108 0.000 0.744 400 E HN 0.369 nan 8.360 nan 0.000 0.451 401 L N -0.457 120.676 121.223 -0.150 0.000 1.970 401 L HA -0.221 4.132 4.340 0.021 0.000 0.212 401 L C 2.174 179.009 176.870 -0.060 0.000 1.071 401 L CA 0.733 55.506 54.840 -0.111 0.000 0.751 401 L CB -0.418 41.519 42.059 -0.204 0.000 0.889 401 L HN 0.259 nan 8.230 nan 0.000 0.432 402 L N -0.065 121.110 121.223 -0.081 0.000 2.129 402 L HA -0.251 4.101 4.340 0.021 0.000 0.212 402 L C 2.410 179.293 176.870 0.020 0.000 1.087 402 L CA 1.687 56.533 54.840 0.010 0.000 0.757 402 L CB -0.932 41.141 42.059 0.023 0.000 0.896 402 L HN 0.350 nan 8.230 nan 0.000 0.434 403 E N -1.083 119.114 120.200 -0.005 0.000 2.482 403 E HA 0.061 4.424 4.350 0.021 0.000 0.196 403 E C 1.356 177.962 176.600 0.011 0.000 1.047 403 E CA 0.581 56.983 56.400 0.004 0.000 0.869 403 E CB -0.067 29.630 29.700 -0.006 0.000 0.836 403 E HN 0.559 nan 8.360 nan 0.000 0.520 404 G N 2.013 110.821 108.800 0.013 0.000 2.132 404 G HA2 -0.275 3.697 3.960 0.021 0.000 0.228 404 G HA3 -0.275 3.697 3.960 0.021 0.000 0.228 404 G C 0.071 174.978 174.900 0.013 0.000 1.000 404 G CA 0.176 45.289 45.100 0.021 0.000 0.693 404 G HN 0.137 nan 8.290 nan 0.000 0.515 405 K N -0.773 119.627 120.400 0.001 0.000 2.109 405 K HA 0.664 4.996 4.320 0.021 0.000 0.243 405 K C 0.269 176.870 176.600 0.002 0.000 1.006 405 K CA -0.715 55.572 56.287 -0.001 0.000 0.917 405 K CB 1.662 34.158 32.500 -0.008 0.000 1.081 405 K HN 0.011 nan 8.250 nan 0.000 0.468 406 V N 3.175 123.092 119.914 0.004 0.000 2.370 406 V HA 0.209 4.342 4.120 0.021 0.000 0.279 406 V C -0.275 175.823 176.094 0.006 0.000 1.029 406 V CA -0.755 61.551 62.300 0.010 0.000 0.870 406 V CB 0.903 32.733 31.823 0.012 0.000 0.984 406 V HN 0.514 nan 8.190 nan 0.000 0.451 407 L N 7.791 129.021 121.223 0.011 0.000 2.369 407 L HA 0.225 4.577 4.340 0.021 0.000 0.279 407 L C -1.302 175.575 176.870 0.012 0.000 1.108 407 L CA -1.371 53.473 54.840 0.007 0.000 0.852 407 L CB 0.676 42.737 42.059 0.003 0.000 1.169 407 L HN 0.434 nan 8.230 nan 0.000 0.452 408 P HA -0.160 nan 4.420 nan 0.000 0.217 408 P C 1.568 178.875 177.300 0.011 0.000 1.148 408 P CA 1.176 64.273 63.100 -0.006 0.000 0.828 408 P CB 0.228 31.908 31.700 -0.034 0.000 0.783 409 G N -0.039 108.770 108.800 0.015 0.000 2.450 409 G HA2 -0.233 3.739 3.960 0.021 0.000 0.220 409 G HA3 -0.233 3.739 3.960 0.021 0.000 0.220 409 G C 1.550 176.493 174.900 0.072 0.000 1.130 409 G CA 1.238 46.366 45.100 0.046 0.000 0.760 409 G HN 0.412 nan 8.290 nan 0.000 0.557 410 V N -1.427 118.527 119.914 0.066 0.000 2.949 410 V HA 0.152 4.284 4.120 0.021 0.000 0.245 410 V C 2.024 178.151 176.094 0.055 0.000 1.086 410 V CA 1.858 64.201 62.300 0.072 0.000 1.097 410 V CB 0.140 32.014 31.823 0.086 0.000 0.762 410 V HN 0.187 nan 8.190 nan 0.000 0.470 411 D N 1.685 122.110 120.400 0.042 0.000 2.218 411 D HA -0.036 4.616 4.640 0.021 0.000 0.204 411 D C 1.904 178.222 176.300 0.030 0.000 0.976 411 D CA 1.608 55.627 54.000 0.031 0.000 0.853 411 D CB -0.088 40.725 40.800 0.021 0.000 0.939 411 D HN 0.594 nan 8.370 nan 0.000 0.481 412 A N -0.311 122.531 122.820 0.036 0.000 2.235 412 A HA 0.121 4.454 4.320 0.021 0.000 0.208 412 A C 0.700 178.314 177.584 0.050 0.000 1.172 412 A CA -0.084 51.972 52.037 0.032 0.000 0.786 412 A CB -0.277 18.741 19.000 0.029 0.000 0.804 412 A HN 0.199 nan 8.150 nan 0.000 0.479 413 L N 0.300 121.560 121.223 0.063 0.000 2.467 413 L HA 0.196 4.548 4.340 0.021 0.000 0.270 413 L C 0.885 177.784 176.870 0.048 0.000 1.205 413 L CA 0.178 55.062 54.840 0.073 0.000 0.828 413 L CB 0.549 42.643 42.059 0.059 0.000 1.101 413 L HN 0.119 nan 8.230 nan 0.000 0.479 414 S N 2.313 118.043 115.700 0.050 0.000 2.560 414 S HA 0.129 4.612 4.470 0.021 0.000 0.284 414 S C 0.320 174.933 174.600 0.022 0.000 1.327 414 S CA -0.466 57.753 58.200 0.032 0.000 1.055 414 S CB 0.029 63.249 63.200 0.034 0.000 0.868 414 S HN 0.534 nan 8.310 nan 0.000 0.506 415 N N 0.767 119.477 118.700 0.016 0.000 2.463 415 N HA 0.585 5.337 4.740 0.021 0.000 0.270 415 N C -0.165 175.351 175.510 0.010 0.000 1.205 415 N CA -0.277 52.781 53.050 0.012 0.000 0.974 415 N CB 1.394 39.887 38.487 0.010 0.000 1.197 415 N HN 0.454 nan 8.380 nan 0.000 0.504 416 V N 0.000 119.919 119.914 0.008 0.000 2.409 416 V HA 0.000 4.132 4.120 0.021 0.000 0.244 416 V CA 0.000 62.304 62.300 0.006 0.000 1.235 416 V CB 0.000 31.826 31.823 0.005 0.000 1.184 416 V HN 0.000 nan 8.190 nan 0.000 0.556