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 1rai_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 51.971 52.037 -0.111 0.000 0.836 1 A CB 0.000 18.918 19.000 -0.136 0.000 0.831 2 N N 2.790 121.492 118.700 0.005 0.000 2.453 2 N HA 0.408 5.148 4.740 -0.000 0.000 0.253 2 N C -1.013 174.551 175.510 0.090 0.000 1.252 2 N CA -0.516 52.565 53.050 0.050 0.000 0.917 2 N CB 0.632 39.155 38.487 0.060 0.000 1.117 2 N HN 0.271 nan 8.380 nan 0.000 0.442 3 P HA -0.162 nan 4.420 nan 0.000 0.218 3 P C 0.970 178.311 177.300 0.069 0.000 1.148 3 P CA 0.881 64.019 63.100 0.063 0.000 0.822 3 P CB 0.184 31.910 31.700 0.044 0.000 0.784 4 L N -2.186 119.083 121.223 0.077 0.000 2.558 4 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 4 L C 0.932 177.830 176.870 0.046 0.000 1.128 4 L CA -0.389 54.482 54.840 0.052 0.000 0.868 4 L CB -1.478 40.615 42.059 0.056 0.000 1.006 4 L HN -0.117 nan 8.230 nan 0.000 0.454 5 Y N 1.315 121.607 120.300 -0.013 0.000 2.802 5 Y HA -0.004 4.545 4.550 -0.000 0.000 0.333 5 Y C 1.253 177.127 175.900 -0.043 0.000 1.244 5 Y CA 0.242 58.330 58.100 -0.019 0.000 1.558 5 Y CB -0.228 38.225 38.460 -0.012 0.000 1.233 5 Y HN 0.369 nan 8.280 nan 0.000 0.547 6 Q N 1.923 121.282 119.800 -0.736 0.000 2.481 6 Q HA -0.259 4.081 4.340 -0.000 0.000 0.272 6 Q C -0.868 174.868 176.000 -0.439 0.000 1.157 6 Q CA 1.242 56.642 55.803 -0.671 0.000 0.935 6 Q CB -0.701 27.485 28.738 -0.920 0.000 1.338 6 Q HN 0.715 nan 8.270 nan 0.000 0.494 7 K N 0.228 120.443 120.400 -0.307 0.000 2.090 7 K HA 0.319 4.639 4.320 -0.000 0.000 0.249 7 K C -0.315 176.090 176.600 -0.326 0.000 0.995 7 K CA -0.793 55.321 56.287 -0.289 0.000 0.914 7 K CB 0.716 33.148 32.500 -0.113 0.000 1.057 7 K HN 0.222 nan 8.250 nan 0.000 0.462 8 H N 1.428 120.479 119.070 -0.032 0.000 2.517 8 H HA 0.237 4.793 4.556 -0.000 0.000 0.317 8 H C -0.374 174.956 175.328 0.003 0.000 1.080 8 H CA -0.542 55.494 56.048 -0.020 0.000 1.301 8 H CB 0.730 30.479 29.762 -0.023 0.000 1.425 8 H HN 0.229 nan 8.280 nan 0.000 0.471 9 I N 5.147 125.791 120.570 0.123 0.000 2.310 9 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 9 I C 0.859 177.039 176.117 0.106 0.000 1.073 9 I CA 0.177 61.539 61.300 0.103 0.000 1.216 9 I CB 0.308 38.371 38.000 0.105 0.000 1.415 9 I HN 0.524 nan 8.210 nan 0.000 0.480 10 I N 1.819 122.443 120.570 0.091 0.000 3.443 10 I HA 0.231 4.400 4.170 -0.000 0.000 0.277 10 I C 0.882 177.041 176.117 0.070 0.000 1.169 10 I CA 0.623 61.963 61.300 0.066 0.000 1.419 10 I CB -0.149 37.875 38.000 0.040 0.000 1.331 10 I HN 0.433 nan 8.210 nan 0.000 0.458 11 S N 0.171 115.913 115.700 0.069 0.000 2.569 11 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 11 S C 0.684 175.328 174.600 0.073 0.000 1.111 11 S CA -0.546 57.696 58.200 0.069 0.000 0.887 11 S CB 1.590 64.821 63.200 0.052 0.000 1.095 11 S HN 0.026 nan 8.310 nan 0.000 0.476 12 I N 3.121 123.738 120.570 0.079 0.000 2.439 12 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 12 I C 1.515 177.670 176.117 0.062 0.000 1.139 12 I CA 1.132 62.478 61.300 0.078 0.000 1.438 12 I CB -1.184 36.867 38.000 0.085 0.000 1.085 12 I HN 0.631 nan 8.210 nan 0.000 0.427 13 N N 1.222 119.954 118.700 0.054 0.000 2.443 13 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 13 N C 1.054 176.583 175.510 0.032 0.000 1.037 13 N CA 0.962 54.035 53.050 0.040 0.000 0.896 13 N CB -0.229 38.279 38.487 0.035 0.000 0.959 13 N HN 0.364 nan 8.380 nan 0.000 0.442 14 D N -0.351 120.072 120.400 0.038 0.000 2.350 14 D HA 0.104 4.744 4.640 -0.000 0.000 0.213 14 D C 0.199 176.521 176.300 0.035 0.000 1.031 14 D CA 0.164 54.184 54.000 0.034 0.000 0.861 14 D CB 0.572 41.396 40.800 0.039 0.000 0.926 14 D HN 0.224 nan 8.370 nan 0.000 0.520 15 L N 0.944 122.192 121.223 0.042 0.000 2.322 15 L HA 0.267 4.606 4.340 -0.000 0.000 0.279 15 L C 0.923 177.810 176.870 0.029 0.000 1.036 15 L CA -0.641 54.226 54.840 0.043 0.000 0.807 15 L CB 1.788 43.885 42.059 0.063 0.000 1.226 15 L HN -0.144 nan 8.230 nan 0.000 0.433 16 S N 2.121 117.830 115.700 0.016 0.000 2.686 16 S HA 0.321 4.791 4.470 -0.000 0.000 0.270 16 S C 1.002 175.584 174.600 -0.031 0.000 1.194 16 S CA -0.608 57.583 58.200 -0.015 0.000 0.990 16 S CB 1.340 64.530 63.200 -0.015 0.000 1.029 16 S HN 0.711 nan 8.310 nan 0.000 0.560 17 R N 0.285 120.718 120.500 -0.111 0.000 2.081 17 R HA -0.133 4.206 4.340 -0.000 0.000 0.235 17 R C 1.302 177.572 176.300 -0.049 0.000 1.131 17 R CA 1.984 57.953 56.100 -0.218 0.000 0.960 17 R CB -0.709 29.361 30.300 -0.384 0.000 0.856 17 R HN 0.749 nan 8.270 nan 0.000 0.436 18 D N 0.601 120.985 120.400 -0.027 0.000 2.104 18 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 18 D C 1.473 177.802 176.300 0.049 0.000 0.994 18 D CA 1.274 55.285 54.000 0.019 0.000 0.830 18 D CB -0.285 40.520 40.800 0.009 0.000 0.959 18 D HN 0.281 nan 8.370 nan 0.000 0.452 19 D N 0.611 121.037 120.400 0.043 0.000 2.123 19 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 19 D C 2.413 178.763 176.300 0.084 0.000 0.992 19 D CA 0.402 54.436 54.000 0.057 0.000 0.833 19 D CB -0.273 40.557 40.800 0.049 0.000 0.954 19 D HN 0.236 nan 8.370 nan 0.000 0.455 20 L N 0.511 121.800 121.223 0.111 0.000 2.141 20 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 20 L C 2.016 178.999 176.870 0.188 0.000 1.094 20 L CA 0.885 55.825 54.840 0.168 0.000 0.763 20 L CB -0.353 41.858 42.059 0.254 0.000 0.908 20 L HN 0.042 nan 8.230 nan 0.000 0.437 21 N N -0.258 118.557 118.700 0.191 0.000 2.135 21 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 21 N C 1.766 177.349 175.510 0.123 0.000 1.027 21 N CA 0.627 53.784 53.050 0.178 0.000 0.849 21 N CB -0.036 38.551 38.487 0.166 0.000 1.002 21 N HN 0.096 nan 8.380 nan 0.000 0.425 22 L N 1.279 122.560 121.223 0.096 0.000 2.013 22 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 22 L C 1.914 178.824 176.870 0.067 0.000 1.073 22 L CA 1.538 56.423 54.840 0.074 0.000 0.753 22 L CB -0.652 41.444 42.059 0.062 0.000 0.890 22 L HN -0.007 nan 8.230 nan 0.000 0.432 23 V N -0.762 119.194 119.914 0.069 0.000 2.343 23 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 23 V C 2.528 178.641 176.094 0.032 0.000 1.051 23 V CA 1.709 64.036 62.300 0.045 0.000 1.036 23 V CB -0.510 31.342 31.823 0.048 0.000 0.654 23 V HN 0.392 nan 8.190 nan 0.000 0.451 24 L N 0.019 121.291 121.223 0.082 0.000 2.156 24 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 24 L C 2.479 179.431 176.870 0.137 0.000 1.095 24 L CA 1.923 56.838 54.840 0.124 0.000 0.770 24 L CB -0.900 41.285 42.059 0.209 0.000 0.914 24 L HN 0.273 nan 8.230 nan 0.000 0.439 25 A N -1.577 121.307 122.820 0.107 0.000 1.929 25 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 25 A C 2.319 179.941 177.584 0.063 0.000 1.176 25 A CA 1.980 54.073 52.037 0.095 0.000 0.628 25 A CB -0.874 18.172 19.000 0.077 0.000 0.816 25 A HN 0.386 nan 8.150 nan 0.000 0.444 26 T N 0.484 115.060 114.554 0.038 0.000 2.788 26 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 26 T C 2.178 176.874 174.700 -0.007 0.000 1.044 26 T CA 1.455 63.567 62.100 0.021 0.000 1.139 26 T CB -0.395 68.486 68.868 0.021 0.000 0.867 26 T HN 0.581 nan 8.240 nan 0.000 0.454 27 A N 1.538 124.311 122.820 -0.078 0.000 1.902 27 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 27 A C 2.673 180.196 177.584 -0.102 0.000 1.181 27 A CA 1.845 53.758 52.037 -0.208 0.000 0.623 27 A CB -1.165 17.410 19.000 -0.708 0.000 0.818 27 A HN 0.507 nan 8.150 nan 0.000 0.443 28 A N -0.371 122.487 122.820 0.062 0.000 1.883 28 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 28 A C 2.134 179.737 177.584 0.033 0.000 1.186 28 A CA 2.134 54.266 52.037 0.158 0.000 0.624 28 A CB -0.478 18.637 19.000 0.192 0.000 0.822 28 A HN 0.514 nan 8.150 nan 0.000 0.444 29 K N -0.599 119.818 120.400 0.028 0.000 2.026 29 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 29 K C 1.819 178.421 176.600 0.004 0.000 1.048 29 K CA 1.421 57.716 56.287 0.014 0.000 0.929 29 K CB -0.327 32.187 32.500 0.023 0.000 0.713 29 K HN 0.477 nan 8.250 nan 0.000 0.439 30 L N 0.616 121.850 121.223 0.019 0.000 2.201 30 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 30 L C 2.414 179.305 176.870 0.034 0.000 1.105 30 L CA 1.033 55.910 54.840 0.060 0.000 0.775 30 L CB -0.229 41.904 42.059 0.123 0.000 0.913 30 L HN 0.149 nan 8.230 nan 0.000 0.440 31 K N 0.287 120.588 120.400 -0.165 0.000 2.103 31 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 31 K C 2.133 178.585 176.600 -0.247 0.000 1.052 31 K CA 1.151 57.085 56.287 -0.587 0.000 0.945 31 K CB 0.021 31.956 32.500 -0.942 0.000 0.722 31 K HN 0.254 nan 8.250 nan 0.000 0.443 32 A N 0.960 123.707 122.820 -0.123 0.000 1.855 32 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 32 A C 0.915 178.487 177.584 -0.021 0.000 1.195 32 A CA 1.100 53.101 52.037 -0.060 0.000 0.610 32 A CB -0.261 18.719 19.000 -0.033 0.000 0.837 32 A HN 0.473 nan 8.150 nan 0.000 0.444 33 N N 0.291 118.990 118.700 -0.001 0.000 2.524 33 N HA 0.358 5.097 4.740 -0.000 0.000 0.261 33 N C -3.154 172.376 175.510 0.032 0.000 0.998 33 N CA -1.651 51.408 53.050 0.015 0.000 0.915 33 N CB 1.341 39.836 38.487 0.014 0.000 1.187 33 N HN -0.049 nan 8.380 nan 0.000 0.507 34 P HA -0.067 nan 4.420 nan 0.000 0.266 34 P C -1.027 176.303 177.300 0.050 0.000 1.186 34 P CA 0.388 63.528 63.100 0.067 0.000 0.767 34 P CB 0.458 32.201 31.700 0.072 0.000 0.820 35 Q N 3.260 123.092 119.800 0.053 0.000 3.064 35 Q HA 0.201 4.541 4.340 -0.000 0.000 0.258 35 Q C -2.107 173.914 176.000 0.035 0.000 0.972 35 Q CA -1.440 54.385 55.803 0.038 0.000 0.761 35 Q CB 1.357 30.117 28.738 0.036 0.000 1.281 35 Q HN 0.332 nan 8.270 nan 0.000 0.455 36 P HA 0.024 nan 4.420 nan 0.000 0.245 36 P C 0.399 177.709 177.300 0.017 0.000 1.212 36 P CA 0.728 63.847 63.100 0.031 0.000 0.774 36 P CB 0.660 32.379 31.700 0.031 0.000 0.999 37 E N -1.515 118.688 120.200 0.004 0.000 2.676 37 E HA 0.115 4.464 4.350 -0.000 0.000 0.222 37 E C 1.188 177.773 176.600 -0.025 0.000 0.968 37 E CA -0.258 56.130 56.400 -0.021 0.000 1.090 37 E CB -0.166 29.516 29.700 -0.030 0.000 1.066 37 E HN 0.093 nan 8.360 nan 0.000 0.496 38 L N 0.653 121.875 121.223 -0.002 0.000 2.042 38 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 38 L C 1.527 178.398 176.870 0.001 0.000 1.076 38 L CA 1.808 56.651 54.840 0.004 0.000 0.749 38 L CB -0.115 41.957 42.059 0.021 0.000 0.893 38 L HN 0.110 nan 8.230 nan 0.000 0.432 39 L N -0.104 121.119 121.223 0.000 0.000 2.848 39 L HA 0.146 4.485 4.340 -0.000 0.000 0.240 39 L C 0.582 177.438 176.870 -0.022 0.000 1.232 39 L CA -0.312 54.531 54.840 0.005 0.000 1.031 39 L CB -0.398 41.673 42.059 0.020 0.000 1.338 39 L HN 0.131 nan 8.230 nan 0.000 0.509 40 K N 0.741 121.089 120.400 -0.086 0.000 2.511 40 K HA -0.109 4.211 4.320 -0.000 0.000 0.280 40 K C 0.320 176.778 176.600 -0.236 0.000 1.008 40 K CA 0.685 56.844 56.287 -0.213 0.000 1.050 40 K CB 0.041 32.338 32.500 -0.338 0.000 0.889 40 K HN 0.367 nan 8.250 nan 0.000 0.484 41 H N -0.058 119.034 119.070 0.036 0.000 3.641 41 H HA -0.159 4.397 4.556 -0.000 0.000 0.193 41 H C -0.417 174.933 175.328 0.037 0.000 1.013 41 H CA 0.793 56.862 56.048 0.035 0.000 1.212 41 H CB -0.589 29.193 29.762 0.033 0.000 1.089 41 H HN 0.474 nan 8.280 nan 0.000 0.339 42 K N 1.463 121.932 120.400 0.116 0.000 2.118 42 K HA 0.564 4.884 4.320 -0.000 0.000 0.264 42 K C 0.154 176.797 176.600 0.072 0.000 1.000 42 K CA -0.473 55.866 56.287 0.087 0.000 0.929 42 K CB 2.139 34.674 32.500 0.059 0.000 1.021 42 K HN -0.029 nan 8.250 nan 0.000 0.463 43 V N 3.887 123.841 119.914 0.068 0.000 2.540 43 V HA 0.487 4.606 4.120 -0.000 0.000 0.302 43 V C -0.137 175.984 176.094 0.046 0.000 1.035 43 V CA -0.830 61.507 62.300 0.060 0.000 0.873 43 V CB 1.711 33.585 31.823 0.085 0.000 0.992 43 V HN 0.569 nan 8.190 nan 0.000 0.428 44 I N 3.166 123.747 120.570 0.019 0.000 2.569 44 I HA 0.737 4.907 4.170 -0.000 0.000 0.296 44 I C 0.248 176.361 176.117 -0.007 0.000 1.028 44 I CA -0.730 60.569 61.300 -0.001 0.000 1.082 44 I CB 2.107 40.094 38.000 -0.022 0.000 1.264 44 I HN 0.669 nan 8.210 nan 0.000 0.429 45 A N 3.550 126.358 122.820 -0.019 0.000 2.289 45 A HA 0.506 4.826 4.320 -0.000 0.000 0.298 45 A C -0.034 177.491 177.584 -0.098 0.000 1.208 45 A CA -0.262 51.756 52.037 -0.031 0.000 0.845 45 A CB 0.829 19.814 19.000 -0.024 0.000 1.125 45 A HN 0.600 nan 8.150 nan 0.000 0.517 46 S N 2.068 117.707 115.700 -0.102 0.000 2.695 46 S HA 0.331 4.800 4.470 -0.000 0.000 0.275 46 S C -0.532 173.905 174.600 -0.272 0.000 1.203 46 S CA -0.503 57.647 58.200 -0.084 0.000 1.061 46 S CB -0.842 62.374 63.200 0.027 0.000 1.152 46 S HN 0.705 nan 8.310 nan 0.000 0.495 47 C N 5.726 124.719 119.300 -0.511 0.000 2.256 47 C HA 0.460 4.919 4.460 -0.000 0.000 0.333 47 C C -0.188 174.209 174.990 -0.988 0.000 1.183 47 C CA -0.745 57.639 59.018 -1.056 0.000 1.692 47 C CB -1.900 25.437 27.740 -0.671 0.000 2.274 47 C HN 0.778 nan 8.230 nan 0.000 0.509 48 F N 3.204 122.637 119.950 -0.862 0.000 2.291 48 F HA 0.362 4.889 4.527 -0.000 0.000 0.368 48 F C 0.774 176.403 175.800 -0.284 0.000 1.085 48 F CA -0.831 56.951 58.000 -0.363 0.000 1.165 48 F CB 0.300 39.158 39.000 -0.237 0.000 1.429 48 F HN 0.565 nan 8.300 nan 0.000 0.503 49 F N 0.307 120.226 119.950 -0.052 0.000 2.407 49 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 49 F C 1.292 177.097 175.800 0.008 0.000 1.097 49 F CA 0.536 58.581 58.000 0.076 0.000 1.422 49 F CB -0.035 38.926 39.000 -0.066 0.000 1.067 49 F HN 0.296 nan 8.300 nan 0.000 0.539 50 E N 0.740 121.035 120.200 0.158 0.000 2.199 50 E HA 0.590 4.940 4.350 -0.000 0.000 0.269 50 E C -0.863 175.839 176.600 0.170 0.000 0.899 50 E CA -0.946 55.521 56.400 0.112 0.000 0.772 50 E CB 1.573 31.312 29.700 0.066 0.000 1.155 50 E HN 0.020 nan 8.360 nan 0.000 0.408 51 A N 3.075 125.978 122.820 0.139 0.000 2.401 51 A HA 0.394 4.714 4.320 -0.000 0.000 0.259 51 A C -0.176 177.495 177.584 0.145 0.000 1.103 51 A CA -0.165 51.955 52.037 0.138 0.000 0.789 51 A CB 0.877 19.921 19.000 0.074 0.000 1.035 51 A HN 0.399 nan 8.150 nan 0.000 0.491 52 S N 1.586 117.368 115.700 0.137 0.000 2.385 52 S HA 0.296 4.766 4.470 -0.000 0.000 0.191 52 S C 0.894 175.460 174.600 -0.056 0.000 1.196 52 S CA -0.019 58.240 58.200 0.098 0.000 1.178 52 S CB 0.105 63.446 63.200 0.235 0.000 1.258 52 S HN 0.746 nan 8.310 nan 0.000 0.430 53 T N 3.601 118.119 114.554 -0.060 0.000 2.635 53 T HA -0.145 4.204 4.350 -0.000 0.000 0.267 53 T C 2.048 176.701 174.700 -0.078 0.000 1.040 53 T CA 1.358 63.399 62.100 -0.098 0.000 1.156 53 T CB -0.228 68.612 68.868 -0.047 0.000 0.863 53 T HN 0.394 nan 8.240 nan 0.000 0.430 54 R N 1.038 121.532 120.500 -0.010 0.000 2.097 54 R HA -0.076 4.264 4.340 -0.000 0.000 0.236 54 R C 2.683 178.999 176.300 0.025 0.000 1.135 54 R CA 1.988 58.101 56.100 0.022 0.000 0.934 54 R CB -1.420 28.919 30.300 0.065 0.000 0.846 54 R HN 0.385 nan 8.270 nan 0.000 0.431 55 T N 0.070 114.667 114.554 0.071 0.000 2.867 55 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 55 T C 1.849 176.595 174.700 0.076 0.000 1.057 55 T CA 1.272 63.471 62.100 0.165 0.000 1.136 55 T CB -0.091 69.005 68.868 0.381 0.000 0.874 55 T HN 0.248 nan 8.240 nan 0.000 0.466 56 R N 0.525 120.853 120.500 -0.286 0.000 2.057 56 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 56 R C 2.374 178.565 176.300 -0.182 0.000 1.136 56 R CA 0.855 56.610 56.100 -0.575 0.000 0.952 56 R CB -0.344 29.351 30.300 -1.009 0.000 0.848 56 R HN 0.312 nan 8.270 nan 0.000 0.430 57 L N 0.271 121.413 121.223 -0.135 0.000 2.079 57 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 57 L C 2.612 179.477 176.870 -0.009 0.000 1.081 57 L CA 1.460 56.267 54.840 -0.056 0.000 0.752 57 L CB -0.535 41.494 42.059 -0.050 0.000 0.896 57 L HN 0.326 nan 8.230 nan 0.000 0.433 58 S N -0.449 115.247 115.700 -0.006 0.000 2.355 58 S HA -0.142 4.327 4.470 -0.000 0.000 0.222 58 S C 1.929 176.530 174.600 0.002 0.000 1.031 58 S CA 0.897 59.080 58.200 -0.028 0.000 0.993 58 S CB -0.192 62.974 63.200 -0.056 0.000 0.859 58 S HN 0.264 nan 8.310 nan 0.000 0.453 59 F N 2.177 122.125 119.950 -0.004 0.000 2.075 59 F HA 0.040 4.567 4.527 -0.000 0.000 0.297 59 F C 2.457 178.253 175.800 -0.008 0.000 1.113 59 F CA 1.673 59.688 58.000 0.025 0.000 1.218 59 F CB -0.602 38.468 39.000 0.116 0.000 0.984 59 F HN 0.334 nan 8.300 nan 0.000 0.472 60 E N -1.286 119.025 120.200 0.185 0.000 2.204 60 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 60 E C 2.031 178.695 176.600 0.107 0.000 0.989 60 E CA 1.571 58.023 56.400 0.086 0.000 0.824 60 E CB -0.338 29.406 29.700 0.074 0.000 0.756 60 E HN 0.337 nan 8.360 nan 0.000 0.477 61 T N 0.803 115.419 114.554 0.104 0.000 2.777 61 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 61 T C 2.173 176.906 174.700 0.056 0.000 1.040 61 T CA 1.512 63.671 62.100 0.098 0.000 1.141 61 T CB -0.167 68.711 68.868 0.017 0.000 0.868 61 T HN 0.234 nan 8.240 nan 0.000 0.444 62 S N 1.385 117.088 115.700 0.006 0.000 2.481 62 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 62 S C 2.006 176.617 174.600 0.017 0.000 0.996 62 S CA 0.627 58.813 58.200 -0.022 0.000 0.942 62 S CB -0.534 62.616 63.200 -0.084 0.000 0.768 62 S HN 0.402 nan 8.310 nan 0.000 0.520 63 M N 0.778 120.388 119.600 0.017 0.000 2.200 63 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 63 M C 2.268 178.516 176.300 -0.087 0.000 1.066 63 M CA 1.203 56.477 55.300 -0.043 0.000 1.127 63 M CB -0.500 32.029 32.600 -0.119 0.000 1.379 63 M HN 0.281 nan 8.290 nan 0.000 0.420 64 H N 0.509 119.597 119.070 0.030 0.000 2.389 64 H HA 0.055 4.610 4.556 -0.000 0.000 0.299 64 H C 1.901 177.236 175.328 0.012 0.000 1.081 64 H CA 1.206 57.265 56.048 0.018 0.000 1.345 64 H CB -0.100 29.668 29.762 0.010 0.000 1.393 64 H HN 0.305 nan 8.280 nan 0.000 0.520 65 R N 0.504 121.071 120.500 0.111 0.000 2.339 65 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 65 R C 1.022 177.355 176.300 0.055 0.000 1.018 65 R CA 0.357 56.498 56.100 0.068 0.000 1.036 65 R CB 0.174 30.496 30.300 0.037 0.000 0.899 65 R HN 0.263 nan 8.270 nan 0.000 0.473 66 L N -0.873 120.377 121.223 0.046 0.000 2.959 66 L HA 0.276 4.615 4.340 -0.000 0.000 0.259 66 L C 0.884 177.771 176.870 0.028 0.000 1.185 66 L CA 0.038 54.900 54.840 0.036 0.000 0.998 66 L CB 1.009 43.087 42.059 0.032 0.000 1.337 66 L HN 0.303 nan 8.230 nan 0.000 0.555 67 G N 0.189 109.013 108.800 0.041 0.000 2.175 67 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 67 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 67 G C 0.313 175.229 174.900 0.027 0.000 0.982 67 G CA 0.013 45.132 45.100 0.032 0.000 0.641 67 G HN 0.459 nan 8.290 nan 0.000 0.527 68 A N -0.096 122.730 122.820 0.009 0.000 2.279 68 A HA 0.852 5.172 4.320 -0.000 0.000 0.303 68 A C 0.658 178.222 177.584 -0.033 0.000 1.108 68 A CA 0.606 52.638 52.037 -0.009 0.000 0.830 68 A CB 0.967 19.952 19.000 -0.024 0.000 1.106 68 A HN 0.905 nan 8.150 nan 0.000 0.493 69 S N -0.683 115.020 115.700 0.004 0.000 2.585 69 S HA 0.554 5.024 4.470 -0.000 0.000 0.277 69 S C -0.415 174.166 174.600 -0.031 0.000 1.241 69 S CA -0.420 57.794 58.200 0.023 0.000 1.041 69 S CB 1.137 64.377 63.200 0.068 0.000 0.987 69 S HN 0.594 nan 8.310 nan 0.000 0.512 70 V N 3.293 123.197 119.914 -0.017 0.000 2.588 70 V HA 0.616 4.735 4.120 -0.000 0.000 0.304 70 V C -0.344 175.775 176.094 0.042 0.000 1.042 70 V CA -0.781 61.506 62.300 -0.022 0.000 0.877 70 V CB 1.468 33.237 31.823 -0.089 0.000 0.996 70 V HN 0.730 nan 8.190 nan 0.000 0.425 71 V N 1.220 121.162 119.914 0.046 0.000 2.864 71 V HA 1.151 5.271 4.120 -0.000 0.000 0.314 71 V C 0.220 176.350 176.094 0.059 0.000 1.073 71 V CA -0.056 62.287 62.300 0.072 0.000 0.956 71 V CB 1.326 33.214 31.823 0.108 0.000 1.023 71 V HN 1.339 nan 8.190 nan 0.000 0.435 72 G N 1.614 110.461 108.800 0.078 0.000 2.315 72 G HA2 0.646 4.606 3.960 -0.000 0.000 0.294 72 G HA3 0.646 4.606 3.960 -0.000 0.000 0.294 72 G C -1.675 173.288 174.900 0.104 0.000 1.300 72 G CA -0.105 45.005 45.100 0.018 0.000 0.843 72 G HN 1.843 nan 8.290 nan 0.000 0.527 73 F N -0.873 119.062 119.950 -0.025 0.000 2.645 73 F HA 0.884 5.410 4.527 -0.000 0.000 0.310 73 F C -0.213 175.582 175.800 -0.009 0.000 1.102 73 F CA -1.369 56.608 58.000 -0.038 0.000 0.952 73 F CB 1.727 40.676 39.000 -0.085 0.000 1.326 73 F HN 0.657 nan 8.300 nan 0.000 0.456 74 S N 0.715 116.487 115.700 0.121 0.000 2.500 74 S HA 0.611 5.081 4.470 -0.000 0.000 0.301 74 S C -1.050 173.665 174.600 0.192 0.000 1.092 74 S CA -0.483 57.778 58.200 0.101 0.000 1.030 74 S CB 2.362 65.582 63.200 0.032 0.000 1.031 74 S HN 0.831 nan 8.310 nan 0.000 0.483 75 D N 0.735 121.251 120.400 0.193 0.000 3.625 75 D HA 0.465 5.105 4.640 -0.000 0.000 0.181 75 D C 1.054 177.421 176.300 0.111 0.000 1.109 75 D CA 0.671 54.773 54.000 0.169 0.000 1.379 75 D CB 0.107 41.046 40.800 0.231 0.000 1.015 75 D HN 0.485 nan 8.370 nan 0.000 0.231 76 S N -1.019 114.742 115.700 0.101 0.000 2.859 76 S HA -0.273 4.197 4.470 -0.000 0.000 0.245 76 S C 0.659 175.288 174.600 0.048 0.000 1.352 76 S CA 1.646 59.884 58.200 0.064 0.000 2.857 76 S CB -1.859 61.377 63.200 0.059 0.000 1.421 76 S HN 0.919 nan 8.310 nan 0.000 0.495 77 A N 2.406 125.253 122.820 0.045 0.000 2.347 77 A HA 0.569 4.889 4.320 -0.000 0.000 0.287 77 A C 0.259 177.864 177.584 0.035 0.000 1.199 77 A CA -0.152 51.904 52.037 0.032 0.000 0.851 77 A CB -0.317 18.699 19.000 0.027 0.000 1.118 77 A HN 0.622 nan 8.150 nan 0.000 0.525 78 N N 1.719 120.433 118.700 0.024 0.000 1.576 78 N HA -0.085 4.655 4.740 -0.000 0.000 0.365 78 N C -0.130 175.384 175.510 0.007 0.000 1.235 78 N CA 1.897 54.955 53.050 0.012 0.000 0.770 78 N CB -0.094 38.394 38.487 0.001 0.000 0.985 78 N HN 0.685 nan 8.380 nan 0.000 0.528 79 T N -2.009 112.534 114.554 -0.018 0.000 3.103 79 T HA 0.291 4.641 4.350 -0.000 0.000 0.352 79 T C 0.145 174.759 174.700 -0.144 0.000 1.048 79 T CA -1.017 61.045 62.100 -0.063 0.000 1.175 79 T CB 0.596 69.442 68.868 -0.036 0.000 1.029 79 T HN 0.312 nan 8.240 nan 0.000 0.498 80 S N 1.594 117.235 115.700 -0.097 0.000 3.138 80 S HA -0.159 4.311 4.470 -0.000 0.000 0.352 80 S C 0.292 174.821 174.600 -0.118 0.000 0.665 80 S CA 0.366 58.510 58.200 -0.093 0.000 1.267 80 S CB -0.971 62.184 63.200 -0.075 0.000 0.742 80 S HN 0.663 nan 8.310 nan 0.000 0.361 81 L N 0.004 121.143 121.223 -0.140 0.000 2.334 81 L HA 0.739 5.079 4.340 -0.000 0.000 0.273 81 L C 1.024 177.888 176.870 -0.010 0.000 1.013 81 L CA 1.015 55.791 54.840 -0.107 0.000 0.816 81 L CB 0.947 42.872 42.059 -0.222 0.000 1.278 81 L HN 0.262 nan 8.230 nan 0.000 0.431 82 G N 2.017 110.819 108.800 0.004 0.000 2.148 82 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 82 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 82 G C 0.302 175.194 174.900 -0.014 0.000 0.981 82 G CA 0.369 45.470 45.100 0.001 0.000 0.670 82 G HN 0.572 nan 8.290 nan 0.000 0.528 83 K N 1.109 121.496 120.400 -0.023 0.000 2.383 83 K HA 0.485 4.805 4.320 -0.000 0.000 0.286 83 K C 1.014 177.601 176.600 -0.021 0.000 1.051 83 K CA -0.010 56.263 56.287 -0.024 0.000 0.974 83 K CB 0.174 32.655 32.500 -0.032 0.000 0.968 83 K HN 0.366 nan 8.250 nan 0.000 0.475 84 K N 2.972 123.361 120.400 -0.018 0.000 3.372 84 K HA -0.223 4.097 4.320 -0.000 0.000 0.272 84 K C 0.523 177.112 176.600 -0.019 0.000 1.037 84 K CA 0.441 56.717 56.287 -0.017 0.000 0.777 84 K CB -2.020 30.471 32.500 -0.016 0.000 1.347 84 K HN 1.086 nan 8.250 nan 0.000 0.460 85 G N 0.556 109.343 108.800 -0.021 0.000 2.180 85 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.263 85 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.263 85 G C -0.007 174.873 174.900 -0.033 0.000 0.989 85 G CA 0.777 45.862 45.100 -0.026 0.000 0.692 85 G HN 0.658 nan 8.290 nan 0.000 0.526 86 E N 1.786 121.967 120.200 -0.032 0.000 2.415 86 E HA 0.377 4.727 4.350 -0.000 0.000 0.260 86 E C 1.475 178.041 176.600 -0.056 0.000 1.016 86 E CA 0.359 56.736 56.400 -0.040 0.000 0.924 86 E CB 0.230 29.913 29.700 -0.029 0.000 0.961 86 E HN 0.486 nan 8.360 nan 0.000 0.459 87 T N 1.682 116.185 114.554 -0.085 0.000 2.802 87 T HA -0.025 4.325 4.350 -0.000 0.000 0.305 87 T C 1.101 175.709 174.700 -0.153 0.000 1.053 87 T CA -0.651 61.374 62.100 -0.125 0.000 1.058 87 T CB 0.769 69.539 68.868 -0.163 0.000 0.988 87 T HN 0.534 nan 8.240 nan 0.000 0.539 88 L N 1.638 122.741 121.223 -0.200 0.000 2.109 88 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 88 L C 2.756 179.434 176.870 -0.319 0.000 1.086 88 L CA 2.053 56.754 54.840 -0.230 0.000 0.760 88 L CB -1.455 40.418 42.059 -0.310 0.000 0.910 88 L HN 0.952 nan 8.230 nan 0.000 0.437 89 A N -0.230 122.256 122.820 -0.557 0.000 1.869 89 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 89 A C 2.018 179.275 177.584 -0.544 0.000 1.203 89 A CA 2.308 53.676 52.037 -1.114 0.000 0.638 89 A CB -1.154 16.866 19.000 -1.632 0.000 0.831 89 A HN 0.520 nan 8.150 nan 0.000 0.450 90 D N -0.773 119.431 120.400 -0.327 0.000 2.133 90 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 90 D C 2.098 178.354 176.300 -0.072 0.000 0.997 90 D CA 1.902 55.818 54.000 -0.140 0.000 0.840 90 D CB -0.792 39.946 40.800 -0.102 0.000 0.947 90 D HN 0.486 nan 8.370 nan 0.000 0.452 91 T N 1.093 115.612 114.554 -0.058 0.000 2.708 91 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 91 T C 1.923 176.633 174.700 0.016 0.000 1.037 91 T CA 0.540 62.647 62.100 0.012 0.000 1.146 91 T CB -0.059 68.859 68.868 0.083 0.000 0.865 91 T HN 0.080 nan 8.240 nan 0.000 0.435 92 I N 1.734 122.306 120.570 0.004 0.000 2.361 92 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 92 I C 2.517 178.645 176.117 0.019 0.000 1.133 92 I CA 1.084 62.398 61.300 0.023 0.000 1.413 92 I CB -1.421 36.602 38.000 0.038 0.000 1.073 92 I HN 0.178 nan 8.210 nan 0.000 0.424 93 S N 0.380 116.100 115.700 0.034 0.000 2.402 93 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 93 S C 2.209 176.809 174.600 0.001 0.000 1.021 93 S CA 0.797 59.034 58.200 0.062 0.000 0.974 93 S CB -0.086 63.172 63.200 0.097 0.000 0.800 93 S HN 0.249 nan 8.310 nan 0.000 0.484 94 V N 1.771 121.673 119.914 -0.020 0.000 2.379 94 V HA -0.005 4.115 4.120 -0.000 0.000 0.243 94 V C 2.033 177.996 176.094 -0.218 0.000 1.035 94 V CA 1.122 63.397 62.300 -0.042 0.000 1.035 94 V CB -0.495 31.336 31.823 0.013 0.000 0.673 94 V HN 0.417 nan 8.190 nan 0.000 0.457 95 I N 1.357 121.771 120.570 -0.260 0.000 2.264 95 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 95 I C 2.439 178.237 176.117 -0.531 0.000 1.111 95 I CA 1.935 62.930 61.300 -0.508 0.000 1.382 95 I CB -0.367 37.528 38.000 -0.176 0.000 1.060 95 I HN 0.469 nan 8.210 nan 0.000 0.418 96 S N -1.361 114.195 115.700 -0.241 0.000 2.555 96 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 96 S C 1.710 176.239 174.600 -0.119 0.000 0.978 96 S CA 0.842 58.955 58.200 -0.145 0.000 0.934 96 S CB -0.499 62.673 63.200 -0.047 0.000 0.766 96 S HN 0.305 nan 8.310 nan 0.000 0.533 97 T N 1.675 116.131 114.554 -0.163 0.000 3.163 97 T HA 0.051 4.401 4.350 -0.000 0.000 0.260 97 T C 0.373 175.154 174.700 0.134 0.000 1.156 97 T CA 0.974 63.073 62.100 -0.002 0.000 1.072 97 T CB -0.351 68.532 68.868 0.026 0.000 0.937 97 T HN 0.929 nan 8.240 nan 0.000 0.528 98 Y N -1.822 118.499 120.300 0.035 0.000 2.861 98 Y HA 0.497 5.047 4.550 -0.000 0.000 0.284 98 Y C -0.253 175.666 175.900 0.031 0.000 1.006 98 Y CA -1.457 56.662 58.100 0.031 0.000 1.245 98 Y CB -0.418 38.060 38.460 0.029 0.000 1.415 98 Y HN -0.004 nan 8.280 nan 0.000 0.586 99 V N -2.223 117.773 119.914 0.136 0.000 3.103 99 V HA 0.588 4.707 4.120 -0.000 0.000 0.318 99 V C -0.012 176.115 176.094 0.056 0.000 1.114 99 V CA -0.522 61.845 62.300 0.112 0.000 1.020 99 V CB 2.346 34.207 31.823 0.064 0.000 1.085 99 V HN 0.073 nan 8.190 nan 0.000 0.446 100 D N 0.806 121.235 120.400 0.048 0.000 2.379 100 D HA 0.533 5.172 4.640 -0.000 0.000 0.208 100 D C 0.463 176.771 176.300 0.013 0.000 1.065 100 D CA 1.257 55.278 54.000 0.035 0.000 0.848 100 D CB 1.447 42.275 40.800 0.047 0.000 0.949 100 D HN 0.986 nan 8.370 nan 0.000 0.509 101 A N 0.446 123.268 122.820 0.003 0.000 2.594 101 A HA 0.553 4.873 4.320 -0.000 0.000 0.296 101 A C -1.554 176.014 177.584 -0.027 0.000 1.056 101 A CA -0.610 51.422 52.037 -0.009 0.000 0.693 101 A CB 0.927 19.922 19.000 -0.009 0.000 1.278 101 A HN 0.012 nan 8.150 nan 0.000 0.408 102 I N 1.863 122.413 120.570 -0.034 0.000 2.362 102 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 102 I C -0.608 175.433 176.117 -0.127 0.000 0.994 102 I CA -0.927 60.334 61.300 -0.066 0.000 1.158 102 I CB 1.846 39.825 38.000 -0.035 0.000 1.315 102 I HN 0.373 nan 8.210 nan 0.000 0.451 103 V N 7.715 127.498 119.914 -0.219 0.000 2.427 103 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 103 V C 0.010 175.870 176.094 -0.390 0.000 1.034 103 V CA -0.464 61.613 62.300 -0.372 0.000 0.893 103 V CB 1.588 33.031 31.823 -0.632 0.000 0.982 103 V HN 0.754 nan 8.190 nan 0.000 0.452 104 M N 4.312 123.690 119.600 -0.370 0.000 2.433 104 M HA 0.715 5.194 4.480 -0.000 0.000 0.290 104 M C -1.099 174.966 176.300 -0.391 0.000 1.173 104 M CA -0.769 54.302 55.300 -0.381 0.000 0.905 104 M CB 2.547 35.109 32.600 -0.064 0.000 1.692 104 M HN 0.481 nan 8.290 nan 0.000 0.462 105 R N 1.348 121.541 120.500 -0.511 0.000 2.711 105 R HA 0.615 4.955 4.340 -0.000 0.000 0.284 105 R C -1.731 174.604 176.300 0.057 0.000 0.968 105 R CA -0.425 55.513 56.100 -0.270 0.000 0.924 105 R CB 1.432 31.500 30.300 -0.386 0.000 1.162 105 R HN 0.929 nan 8.270 nan 0.000 0.465 106 H N 3.601 122.657 119.070 -0.023 0.000 3.046 106 H HA 0.253 4.808 4.556 -0.000 0.000 0.363 106 H C -2.352 172.961 175.328 -0.025 0.000 1.203 106 H CA -1.771 54.275 56.048 -0.004 0.000 1.169 106 H CB 2.781 32.456 29.762 -0.144 0.000 1.851 106 H HN 0.376 nan 8.280 nan 0.000 0.546 107 P HA -0.047 nan 4.420 nan 0.000 0.218 107 P C -0.182 177.177 177.300 0.099 0.000 1.149 107 P CA 1.120 64.212 63.100 -0.014 0.000 0.817 107 P CB 0.525 32.174 31.700 -0.086 0.000 0.785 108 Q N -0.014 119.952 119.800 0.277 0.000 2.222 108 Q HA 0.239 4.579 4.340 -0.000 0.000 0.252 108 Q C -0.326 175.703 176.000 0.048 0.000 0.926 108 Q CA -0.698 55.181 55.803 0.126 0.000 0.899 108 Q CB 0.828 29.629 28.738 0.106 0.000 1.250 108 Q HN 0.031 nan 8.270 nan 0.000 0.441 109 E N 0.079 120.284 120.200 0.009 0.000 2.373 109 E HA 0.334 4.683 4.350 -0.000 0.000 0.267 109 E C 0.739 177.310 176.600 -0.048 0.000 1.032 109 E CA 0.985 57.379 56.400 -0.010 0.000 0.889 109 E CB 0.691 30.389 29.700 -0.004 0.000 0.984 109 E HN 0.827 nan 8.360 nan 0.000 0.425 110 G N 1.602 110.366 108.800 -0.060 0.000 2.232 110 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.226 110 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.226 110 G C 1.223 176.042 174.900 -0.135 0.000 0.996 110 G CA 0.502 45.553 45.100 -0.082 0.000 0.626 110 G HN 0.672 nan 8.290 nan 0.000 0.509 111 A N 0.694 123.385 122.820 -0.214 0.000 1.940 111 A HA 0.365 4.685 4.320 -0.000 0.000 0.219 111 A C 2.774 180.208 177.584 -0.249 0.000 1.176 111 A CA 2.881 54.694 52.037 -0.373 0.000 0.631 111 A CB -0.762 17.782 19.000 -0.761 0.000 0.814 111 A HN 1.811 nan 8.150 nan 0.000 0.446 112 A N -0.421 122.311 122.820 -0.147 0.000 1.968 112 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 112 A C 2.183 179.704 177.584 -0.105 0.000 1.169 112 A CA 1.515 53.489 52.037 -0.105 0.000 0.638 112 A CB -0.389 18.575 19.000 -0.060 0.000 0.812 112 A HN 0.585 nan 8.150 nan 0.000 0.446 113 R N -0.410 120.034 120.500 -0.093 0.000 2.090 113 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 113 R C 2.029 178.274 176.300 -0.091 0.000 1.110 113 R CA 1.192 57.237 56.100 -0.092 0.000 0.973 113 R CB -0.313 29.950 30.300 -0.062 0.000 0.869 113 R HN 0.404 nan 8.270 nan 0.000 0.440 114 L N 1.029 122.207 121.223 -0.076 0.000 2.012 114 L HA -0.108 4.231 4.340 -0.000 0.000 0.210 114 L C 2.157 179.058 176.870 0.051 0.000 1.073 114 L CA 2.416 57.252 54.840 -0.006 0.000 0.748 114 L CB -1.508 40.514 42.059 -0.062 0.000 0.891 114 L HN 0.354 nan 8.230 nan 0.000 0.431 115 A N -0.612 122.188 122.820 -0.034 0.000 1.917 115 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 115 A C 2.211 179.775 177.584 -0.033 0.000 1.182 115 A CA 2.516 54.551 52.037 -0.003 0.000 0.633 115 A CB -1.244 17.720 19.000 -0.059 0.000 0.819 115 A HN 0.550 nan 8.150 nan 0.000 0.448 116 T N 0.008 114.451 114.554 -0.184 0.000 2.778 116 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 116 T C 1.545 176.090 174.700 -0.259 0.000 1.050 116 T CA 1.833 63.694 62.100 -0.397 0.000 1.137 116 T CB -0.313 68.265 68.868 -0.483 0.000 0.860 116 T HN 0.720 nan 8.240 nan 0.000 0.468 117 E N -0.693 119.386 120.200 -0.201 0.000 2.427 117 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 117 E C 0.843 176.981 176.600 -0.771 0.000 1.028 117 E CA 0.556 56.709 56.400 -0.412 0.000 0.864 117 E CB 0.078 29.532 29.700 -0.411 0.000 0.813 117 E HN 0.546 nan 8.360 nan 0.000 0.514 118 F N -0.901 118.998 119.950 -0.084 0.000 2.728 118 F HA 0.076 4.603 4.527 -0.000 0.000 0.314 118 F C 2.004 177.771 175.800 -0.054 0.000 1.094 118 F CA -0.012 57.951 58.000 -0.062 0.000 1.217 118 F CB 0.735 39.697 39.000 -0.065 0.000 1.056 118 F HN -0.080 nan 8.300 nan 0.000 0.577 119 S N -0.933 114.776 115.700 0.015 0.000 2.575 119 S HA 0.441 4.911 4.470 -0.000 0.000 0.215 119 S C 1.675 176.287 174.600 0.020 0.000 0.966 119 S CA 0.422 58.638 58.200 0.026 0.000 0.911 119 S CB -0.435 62.777 63.200 0.020 0.000 0.780 119 S HN 0.536 nan 8.310 nan 0.000 0.514 120 G N 3.011 111.809 108.800 -0.004 0.000 2.675 120 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.312 120 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.312 120 G C 0.523 175.437 174.900 0.023 0.000 1.186 120 G CA 0.496 45.595 45.100 -0.002 0.000 0.965 120 G HN 0.510 nan 8.290 nan 0.000 0.548 121 N N 0.267 118.978 118.700 0.018 0.000 2.170 121 N HA 0.333 5.073 4.740 -0.000 0.000 0.222 121 N C 0.027 175.532 175.510 -0.009 0.000 1.218 121 N CA 0.450 53.501 53.050 0.000 0.000 0.889 121 N CB 1.102 39.580 38.487 -0.015 0.000 1.083 121 N HN 0.387 nan 8.380 nan 0.000 0.520 122 V N 4.254 124.184 119.914 0.027 0.000 2.432 122 V HA 0.254 4.374 4.120 -0.000 0.000 0.271 122 V C -1.946 174.189 176.094 0.068 0.000 1.046 122 V CA -1.424 60.887 62.300 0.018 0.000 0.945 122 V CB 1.276 33.107 31.823 0.015 0.000 0.992 122 V HN 0.033 nan 8.190 nan 0.000 0.471 123 P HA 0.077 nan 4.420 nan 0.000 0.266 123 P C -0.646 176.742 177.300 0.146 0.000 1.195 123 P CA 0.134 63.242 63.100 0.013 0.000 0.768 123 P CB 0.946 32.568 31.700 -0.130 0.000 0.838 124 V N 4.788 124.914 119.914 0.354 0.000 2.384 124 V HA 0.310 4.430 4.120 -0.000 0.000 0.287 124 V C 0.382 176.536 176.094 0.101 0.000 1.020 124 V CA -0.518 61.861 62.300 0.131 0.000 0.850 124 V CB 1.110 32.937 31.823 0.007 0.000 0.987 124 V HN 0.314 nan 8.190 nan 0.000 0.436 125 L N 3.877 125.111 121.223 0.019 0.000 2.341 125 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 125 L C -0.186 176.682 176.870 -0.004 0.000 1.005 125 L CA -0.725 54.139 54.840 0.040 0.000 0.818 125 L CB 1.673 43.772 42.059 0.067 0.000 1.259 125 L HN 0.477 nan 8.230 nan 0.000 0.418 126 N N 2.011 120.745 118.700 0.057 0.000 2.411 126 N HA 0.318 5.058 4.740 -0.000 0.000 0.259 126 N C 0.274 175.854 175.510 0.118 0.000 1.103 126 N CA -0.073 53.002 53.050 0.042 0.000 0.954 126 N CB 1.855 40.375 38.487 0.056 0.000 1.085 126 N HN 0.767 nan 8.380 nan 0.000 0.485 127 A N 2.320 125.159 122.820 0.033 0.000 2.379 127 A HA 0.531 4.850 4.320 -0.000 0.000 0.236 127 A C 0.612 178.150 177.584 -0.076 0.000 1.272 127 A CA 0.304 52.441 52.037 0.168 0.000 0.886 127 A CB -0.633 18.431 19.000 0.107 0.000 0.962 127 A HN 0.845 nan 8.150 nan 0.000 0.504 128 G N 0.789 109.512 108.800 -0.127 0.000 2.350 128 G HA2 0.368 4.328 3.960 -0.000 0.000 0.274 128 G HA3 0.368 4.328 3.960 -0.000 0.000 0.274 128 G C -1.801 173.048 174.900 -0.085 0.000 1.621 128 G CA -0.270 44.688 45.100 -0.237 0.000 0.935 128 G HN 0.403 nan 8.290 nan 0.000 0.694 129 D N 1.699 122.077 120.400 -0.036 0.000 2.420 129 D HA 0.580 5.220 4.640 -0.000 0.000 0.255 129 D C 1.193 177.505 176.300 0.020 0.000 1.185 129 D CA 0.427 54.430 54.000 0.005 0.000 0.904 129 D CB 0.725 41.520 40.800 -0.008 0.000 1.102 129 D HN 1.764 nan 8.370 nan 0.000 0.534 130 G N 2.929 111.747 108.800 0.029 0.000 2.627 130 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.312 130 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.312 130 G C 0.790 175.714 174.900 0.040 0.000 1.299 130 G CA 0.842 45.961 45.100 0.033 0.000 0.989 130 G HN 1.108 nan 8.290 nan 0.000 0.547 131 S N 0.872 116.603 115.700 0.053 0.000 2.743 131 S HA 0.208 4.678 4.470 -0.000 0.000 0.230 131 S C 1.151 175.812 174.600 0.101 0.000 0.950 131 S CA 1.010 59.262 58.200 0.086 0.000 0.976 131 S CB 0.234 63.497 63.200 0.106 0.000 0.779 131 S HN 0.825 nan 8.310 nan 0.000 0.487 132 N N 1.470 120.214 118.700 0.074 0.000 2.333 132 N HA 0.135 4.874 4.740 -0.000 0.000 0.234 132 N C 0.172 175.742 175.510 0.101 0.000 1.035 132 N CA 0.619 53.716 53.050 0.078 0.000 1.171 132 N CB 0.154 38.664 38.487 0.039 0.000 1.503 132 N HN 0.261 nan 8.380 nan 0.000 0.624 133 Q N -0.907 118.945 119.800 0.086 0.000 2.378 133 Q HA 0.255 4.595 4.340 -0.000 0.000 0.276 133 Q C -1.076 175.014 176.000 0.149 0.000 1.083 133 Q CA -0.452 55.424 55.803 0.122 0.000 0.856 133 Q CB 1.771 30.571 28.738 0.102 0.000 1.383 133 Q HN 0.556 nan 8.270 nan 0.000 0.458 134 H N 0.383 119.510 119.070 0.095 0.000 2.803 134 H HA 0.249 4.805 4.556 -0.000 0.000 0.219 134 H C -2.267 173.130 175.328 0.114 0.000 1.379 134 H CA -1.926 54.190 56.048 0.112 0.000 1.415 134 H CB 0.448 30.279 29.762 0.115 0.000 1.943 134 H HN 0.240 nan 8.280 nan 0.000 0.569 135 P HA -0.143 nan 4.420 nan 0.000 0.216 135 P C 1.672 179.042 177.300 0.116 0.000 1.153 135 P CA 1.512 64.708 63.100 0.159 0.000 0.858 135 P CB 0.319 32.109 31.700 0.150 0.000 0.789 136 T N -1.508 113.134 114.554 0.146 0.000 2.995 136 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 136 T C 1.857 176.507 174.700 -0.083 0.000 1.091 136 T CA 1.087 63.213 62.100 0.044 0.000 1.128 136 T CB -0.413 68.538 68.868 0.137 0.000 0.891 136 T HN 0.018 nan 8.240 nan 0.000 0.492 137 Q N 0.398 120.056 119.800 -0.235 0.000 2.137 137 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 137 Q C 2.204 178.169 176.000 -0.059 0.000 0.960 137 Q CA 1.679 57.319 55.803 -0.271 0.000 0.847 137 Q CB -0.487 27.929 28.738 -0.535 0.000 0.915 137 Q HN 0.413 nan 8.270 nan 0.000 0.448 138 T N 0.896 115.446 114.554 -0.007 0.000 2.867 138 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 138 T C 1.652 176.390 174.700 0.064 0.000 1.057 138 T CA 1.016 63.140 62.100 0.039 0.000 1.136 138 T CB -0.135 68.767 68.868 0.056 0.000 0.874 138 T HN 0.203 nan 8.240 nan 0.000 0.466 139 L N 0.974 122.233 121.223 0.060 0.000 2.017 139 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 139 L C 2.554 179.486 176.870 0.102 0.000 1.073 139 L CA 1.288 56.172 54.840 0.074 0.000 0.745 139 L CB -0.855 41.229 42.059 0.042 0.000 0.894 139 L HN 0.328 nan 8.230 nan 0.000 0.432 140 L N -2.238 119.031 121.223 0.076 0.000 2.131 140 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 140 L C 1.891 178.892 176.870 0.218 0.000 1.092 140 L CA 1.698 56.626 54.840 0.147 0.000 0.759 140 L CB -0.855 41.248 42.059 0.072 0.000 0.903 140 L HN 0.080 nan 8.230 nan 0.000 0.435 141 D N 0.715 121.218 120.400 0.171 0.000 2.097 141 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 141 D C 2.425 178.822 176.300 0.162 0.000 0.984 141 D CA 1.675 55.794 54.000 0.198 0.000 0.826 141 D CB -0.340 40.572 40.800 0.188 0.000 0.973 141 D HN 0.397 nan 8.370 nan 0.000 0.460 142 L N 0.025 121.324 121.223 0.128 0.000 2.042 142 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 142 L C 2.417 179.373 176.870 0.142 0.000 1.076 142 L CA 0.849 55.743 54.840 0.091 0.000 0.749 142 L CB -0.400 41.709 42.059 0.085 0.000 0.893 142 L HN -0.022 nan 8.230 nan 0.000 0.432 143 F N 0.820 120.799 119.950 0.049 0.000 2.134 143 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 143 F C 2.446 178.294 175.800 0.080 0.000 1.097 143 F CA 1.987 60.024 58.000 0.062 0.000 1.264 143 F CB -0.535 38.521 39.000 0.093 0.000 1.001 143 F HN -0.055 nan 8.300 nan 0.000 0.479 144 T N 1.065 115.685 114.554 0.109 0.000 2.904 144 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 144 T C 2.186 176.878 174.700 -0.013 0.000 1.059 144 T CA 1.528 63.654 62.100 0.043 0.000 1.137 144 T CB -0.296 68.706 68.868 0.223 0.000 0.879 144 T HN 0.248 nan 8.240 nan 0.000 0.467 145 I N 0.957 121.529 120.570 0.003 0.000 2.202 145 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 145 I C 2.844 178.894 176.117 -0.113 0.000 1.091 145 I CA 1.280 62.552 61.300 -0.047 0.000 1.368 145 I CB -0.378 37.600 38.000 -0.037 0.000 1.058 145 I HN 0.262 nan 8.210 nan 0.000 0.410 146 Q N 1.090 120.816 119.800 -0.124 0.000 2.020 146 Q HA -0.294 4.046 4.340 -0.000 0.000 0.202 146 Q C 2.197 178.084 176.000 -0.188 0.000 0.982 146 Q CA 2.106 57.822 55.803 -0.145 0.000 0.838 146 Q CB -0.096 28.583 28.738 -0.099 0.000 0.899 146 Q HN 0.510 nan 8.270 nan 0.000 0.423 147 E N -0.516 119.503 120.200 -0.301 0.000 2.110 147 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 147 E C 1.801 178.281 176.600 -0.201 0.000 0.988 147 E CA 1.871 58.091 56.400 -0.300 0.000 0.804 147 E CB -0.053 29.335 29.700 -0.520 0.000 0.745 147 E HN 0.548 nan 8.360 nan 0.000 0.458 148 T N -1.971 112.457 114.554 -0.210 0.000 2.937 148 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 148 T C 1.753 176.319 174.700 -0.223 0.000 1.051 148 T CA 0.418 62.354 62.100 -0.274 0.000 1.141 148 T CB 0.132 68.739 68.868 -0.435 0.000 0.879 148 T HN 0.021 nan 8.240 nan 0.000 0.459 149 Q N 0.626 120.320 119.800 -0.177 0.000 2.402 149 Q HA 0.332 4.672 4.340 -0.000 0.000 0.206 149 Q C 2.046 177.973 176.000 -0.122 0.000 0.919 149 Q CA 0.919 56.635 55.803 -0.145 0.000 0.923 149 Q CB 0.042 28.702 28.738 -0.129 0.000 1.048 149 Q HN 0.770 nan 8.270 nan 0.000 0.515 150 G N 1.818 110.547 108.800 -0.118 0.000 2.225 150 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 150 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 150 G C 0.334 175.186 174.900 -0.080 0.000 0.988 150 G CA 0.549 45.594 45.100 -0.092 0.000 0.625 150 G HN 0.431 nan 8.290 nan 0.000 0.527 151 R N -2.003 118.439 120.500 -0.096 0.000 2.795 151 R HA 0.791 5.131 4.340 -0.000 0.000 0.268 151 R C -0.523 175.686 176.300 -0.151 0.000 1.041 151 R CA -0.988 55.054 56.100 -0.096 0.000 0.927 151 R CB 0.368 30.625 30.300 -0.072 0.000 1.235 151 R HN 0.313 nan 8.270 nan 0.000 0.463 152 L N 0.620 121.718 121.223 -0.209 0.000 3.135 152 L HA 0.332 4.672 4.340 -0.000 0.000 0.279 152 L C -1.361 175.358 176.870 -0.252 0.000 1.200 152 L CA 0.270 54.882 54.840 -0.380 0.000 1.016 152 L CB 0.120 41.683 42.059 -0.826 0.000 1.391 152 L HN 0.784 nan 8.230 nan 0.000 0.588 153 D N -2.882 117.470 120.400 -0.080 0.000 2.477 153 D HA 0.413 5.053 4.640 -0.000 0.000 0.234 153 D C -0.125 176.168 176.300 -0.012 0.000 1.048 153 D CA -0.781 53.238 54.000 0.032 0.000 0.959 153 D CB 0.321 41.195 40.800 0.122 0.000 1.408 153 D HN -0.069 nan 8.370 nan 0.000 0.496 154 N N -1.398 117.302 118.700 -0.001 0.000 2.754 154 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 154 N C -1.076 174.395 175.510 -0.064 0.000 1.093 154 N CA 0.403 53.439 53.050 -0.023 0.000 0.699 154 N CB -1.343 37.129 38.487 -0.026 0.000 1.016 154 N HN 0.390 nan 8.380 nan 0.000 0.552 155 L N -0.218 120.956 121.223 -0.082 0.000 2.352 155 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 155 L C 0.543 177.377 176.870 -0.061 0.000 1.034 155 L CA -0.745 54.031 54.840 -0.106 0.000 0.806 155 L CB 1.118 43.102 42.059 -0.125 0.000 1.244 155 L HN 0.243 nan 8.230 nan 0.000 0.447 156 H N 1.201 120.156 119.070 -0.192 0.000 2.673 156 H HA 0.417 4.973 4.556 -0.000 0.000 0.293 156 H C -1.135 174.107 175.328 -0.142 0.000 1.065 156 H CA -0.684 55.241 56.048 -0.205 0.000 1.236 156 H CB 1.602 31.373 29.762 0.015 0.000 1.389 156 H HN 0.180 nan 8.280 nan 0.000 0.481 157 V N 3.003 122.797 119.914 -0.199 0.000 2.409 157 V HA 0.432 4.551 4.120 -0.000 0.000 0.291 157 V C 0.036 176.176 176.094 0.077 0.000 1.020 157 V CA -0.731 61.532 62.300 -0.062 0.000 0.848 157 V CB 1.359 33.087 31.823 -0.159 0.000 0.990 157 V HN 0.812 nan 8.190 nan 0.000 0.430 158 A N 7.044 129.990 122.820 0.210 0.000 2.301 158 A HA 0.903 5.222 4.320 -0.000 0.000 0.312 158 A C -0.342 177.410 177.584 0.280 0.000 1.182 158 A CA -0.523 51.674 52.037 0.265 0.000 0.826 158 A CB 0.704 19.827 19.000 0.206 0.000 1.134 158 A HN 0.808 nan 8.150 nan 0.000 0.501 159 M N 3.176 122.978 119.600 0.336 0.000 2.190 159 M HA 0.411 4.891 4.480 -0.000 0.000 0.312 159 M C -1.251 175.237 176.300 0.314 0.000 0.990 159 M CA -0.555 54.965 55.300 0.368 0.000 0.927 159 M CB 1.798 34.667 32.600 0.447 0.000 1.571 159 M HN 0.308 nan 8.290 nan 0.000 0.427 160 V N 2.541 122.595 119.914 0.233 0.000 2.495 160 V HA 0.961 5.081 4.120 -0.000 0.000 0.298 160 V C 0.472 176.629 176.094 0.106 0.000 1.031 160 V CA 0.181 62.596 62.300 0.191 0.000 0.871 160 V CB 1.396 33.330 31.823 0.186 0.000 0.988 160 V HN 1.156 nan 8.190 nan 0.000 0.432 161 G N 4.595 113.408 108.800 0.021 0.000 2.204 161 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.153 161 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.153 161 G C -1.130 173.701 174.900 -0.116 0.000 1.295 161 G CA -0.044 45.025 45.100 -0.050 0.000 1.257 161 G HN 0.752 nan 8.290 nan 0.000 0.495 162 D N 1.271 121.631 120.400 -0.067 0.000 2.373 162 D HA 0.593 5.233 4.640 -0.000 0.000 0.227 162 D C 1.309 177.570 176.300 -0.065 0.000 1.091 162 D CA -0.492 53.471 54.000 -0.063 0.000 0.840 162 D CB 0.740 41.549 40.800 0.016 0.000 1.060 162 D HN 0.351 nan 8.370 nan 0.000 0.502 163 L N 3.282 124.443 121.223 -0.103 0.000 2.590 163 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 163 L C 2.194 179.008 176.870 -0.092 0.000 1.099 163 L CA -0.107 54.666 54.840 -0.112 0.000 0.872 163 L CB 0.144 42.120 42.059 -0.139 0.000 1.088 163 L HN 0.362 nan 8.230 nan 0.000 0.479 164 K N 0.336 120.633 120.400 -0.171 0.000 2.076 164 K HA -0.106 4.213 4.320 -0.000 0.000 0.204 164 K C 1.228 177.701 176.600 -0.213 0.000 1.051 164 K CA 1.462 57.577 56.287 -0.287 0.000 0.949 164 K CB 0.188 32.325 32.500 -0.606 0.000 0.726 164 K HN 0.182 nan 8.250 nan 0.000 0.443 165 Y N -0.744 119.582 120.300 0.043 0.000 2.481 165 Y HA 0.300 4.850 4.550 -0.000 0.000 0.247 165 Y C 0.764 176.618 175.900 -0.078 0.000 1.151 165 Y CA -0.421 57.706 58.100 0.044 0.000 1.238 165 Y CB 0.780 39.261 38.460 0.035 0.000 1.179 165 Y HN -0.034 nan 8.280 nan 0.000 0.524 166 G N 1.772 110.513 108.800 -0.099 0.000 2.588 166 G HA2 0.030 3.990 3.960 -0.000 0.000 0.297 166 G HA3 0.030 3.990 3.960 -0.000 0.000 0.297 166 G C 1.223 175.876 174.900 -0.413 0.000 0.874 166 G CA -0.363 44.639 45.100 -0.163 0.000 1.607 166 G HN 0.259 nan 8.290 nan 0.000 0.486 167 R N 1.854 122.242 120.500 -0.186 0.000 2.139 167 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 167 R C 2.310 178.588 176.300 -0.037 0.000 1.145 167 R CA 2.185 58.236 56.100 -0.083 0.000 0.976 167 R CB -0.476 29.870 30.300 0.077 0.000 0.866 167 R HN 0.583 nan 8.270 nan 0.000 0.449 168 T N -1.722 112.836 114.554 0.007 0.000 2.942 168 T HA -0.057 4.292 4.350 -0.000 0.000 0.265 168 T C 2.027 176.727 174.700 -0.001 0.000 1.062 168 T CA 1.068 63.207 62.100 0.065 0.000 1.139 168 T CB -0.540 68.421 68.868 0.153 0.000 0.883 168 T HN 0.187 nan 8.240 nan 0.000 0.468 169 V N -0.160 119.724 119.914 -0.051 0.000 2.548 169 V HA -0.087 4.033 4.120 -0.000 0.000 0.249 169 V C 2.281 178.331 176.094 -0.073 0.000 1.055 169 V CA 1.497 63.753 62.300 -0.074 0.000 1.065 169 V CB -1.459 30.354 31.823 -0.016 0.000 0.681 169 V HN 0.614 nan 8.190 nan 0.000 0.462 170 H N 1.166 120.188 119.070 -0.081 0.000 2.357 170 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 170 H C 2.568 177.841 175.328 -0.092 0.000 1.082 170 H CA 1.402 57.369 56.048 -0.135 0.000 1.342 170 H CB 0.015 29.727 29.762 -0.082 0.000 1.389 170 H HN 0.512 nan 8.280 nan 0.000 0.511 171 S N 0.737 116.489 115.700 0.086 0.000 2.414 171 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 171 S C 2.012 176.618 174.600 0.011 0.000 1.022 171 S CA 0.523 58.759 58.200 0.061 0.000 0.958 171 S CB -0.090 63.160 63.200 0.085 0.000 0.797 171 S HN 0.164 nan 8.310 nan 0.000 0.493 172 L N 2.068 123.265 121.223 -0.044 0.000 2.156 172 L HA -0.002 4.337 4.340 -0.000 0.000 0.208 172 L C 2.114 178.959 176.870 -0.042 0.000 1.095 172 L CA 1.541 56.337 54.840 -0.074 0.000 0.770 172 L CB -1.088 40.817 42.059 -0.257 0.000 0.914 172 L HN 0.181 nan 8.230 nan 0.000 0.439 173 T N -1.047 113.445 114.554 -0.104 0.000 2.821 173 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 173 T C 1.808 176.409 174.700 -0.165 0.000 1.046 173 T CA 1.531 63.485 62.100 -0.243 0.000 1.139 173 T CB -0.109 68.551 68.868 -0.347 0.000 0.871 173 T HN 0.451 nan 8.240 nan 0.000 0.454 174 Q N 0.346 120.097 119.800 -0.082 0.000 2.123 174 Q HA 0.062 4.402 4.340 -0.000 0.000 0.199 174 Q C 2.705 178.733 176.000 0.048 0.000 0.966 174 Q CA 1.235 57.023 55.803 -0.025 0.000 0.845 174 Q CB -0.239 28.497 28.738 -0.004 0.000 0.907 174 Q HN 0.552 nan 8.270 nan 0.000 0.439 175 A N 0.866 123.735 122.820 0.082 0.000 1.841 175 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 175 A C 2.022 179.766 177.584 0.266 0.000 1.195 175 A CA 1.054 53.188 52.037 0.161 0.000 0.611 175 A CB -0.797 18.291 19.000 0.148 0.000 0.835 175 A HN 0.299 nan 8.150 nan 0.000 0.443 176 L N -0.543 120.828 121.223 0.246 0.000 2.187 176 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 176 L C 2.802 179.907 176.870 0.391 0.000 1.100 176 L CA 0.833 55.883 54.840 0.351 0.000 0.765 176 L CB -0.436 41.862 42.059 0.399 0.000 0.904 176 L HN 0.455 nan 8.230 nan 0.000 0.437 177 A N -0.462 122.509 122.820 0.251 0.000 2.209 177 A HA -0.132 4.188 4.320 -0.000 0.000 0.212 177 A C 2.176 179.840 177.584 0.134 0.000 1.158 177 A CA 0.961 53.109 52.037 0.185 0.000 0.742 177 A CB -0.276 18.764 19.000 0.066 0.000 0.790 177 A HN 0.320 nan 8.150 nan 0.000 0.472 178 K N -1.503 118.978 120.400 0.135 0.000 2.305 178 K HA 0.141 4.461 4.320 -0.000 0.000 0.199 178 K C -0.412 176.047 176.600 -0.235 0.000 1.047 178 K CA 0.284 56.527 56.287 -0.072 0.000 0.976 178 K CB 0.036 32.432 32.500 -0.174 0.000 0.765 178 K HN 0.491 nan 8.250 nan 0.000 0.474 179 F N 0.674 120.664 119.950 0.067 0.000 2.461 179 F HA 0.210 4.736 4.527 -0.000 0.000 0.337 179 F C 0.178 176.012 175.800 0.056 0.000 1.079 179 F CA -0.935 57.099 58.000 0.056 0.000 1.032 179 F CB 0.882 39.916 39.000 0.056 0.000 1.327 179 F HN -0.187 nan 8.300 nan 0.000 0.491 180 D N -1.123 119.412 120.400 0.224 0.000 2.198 180 D HA 0.479 5.119 4.640 -0.000 0.000 0.247 180 D C 0.403 176.763 176.300 0.099 0.000 1.010 180 D CA 0.186 54.263 54.000 0.129 0.000 0.880 180 D CB 1.578 42.429 40.800 0.085 0.000 1.209 180 D HN 0.766 nan 8.370 nan 0.000 0.451 181 G N 1.094 109.939 108.800 0.074 0.000 2.166 181 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 181 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 181 G C 0.006 174.909 174.900 0.005 0.000 0.986 181 G CA -0.322 44.802 45.100 0.040 0.000 0.683 181 G HN 0.467 nan 8.290 nan 0.000 0.527 182 N N 0.247 118.945 118.700 -0.003 0.000 2.503 182 N HA 0.450 5.190 4.740 -0.000 0.000 0.267 182 N C 0.459 175.803 175.510 -0.276 0.000 1.214 182 N CA 0.186 53.136 53.050 -0.167 0.000 0.959 182 N CB 0.546 38.900 38.487 -0.220 0.000 1.142 182 N HN 0.358 nan 8.380 nan 0.000 0.455 183 R N 1.117 121.303 120.500 -0.523 0.000 2.561 183 R HA 0.423 4.763 4.340 -0.000 0.000 0.297 183 R C -0.985 174.705 176.300 -1.016 0.000 0.969 183 R CA -0.578 55.159 56.100 -0.605 0.000 0.879 183 R CB 1.114 31.009 30.300 -0.675 0.000 1.178 183 R HN 0.396 nan 8.270 nan 0.000 0.445 184 F N 2.151 121.806 119.950 -0.490 0.000 2.480 184 F HA 0.421 4.948 4.527 -0.000 0.000 0.329 184 F C -0.458 174.887 175.800 -0.759 0.000 1.091 184 F CA -0.688 56.957 58.000 -0.593 0.000 0.972 184 F CB 1.252 39.946 39.000 -0.510 0.000 1.150 184 F HN 0.323 nan 8.300 nan 0.000 0.467 185 Y N 2.801 122.915 120.300 -0.311 0.000 2.338 185 Y HA 0.496 5.046 4.550 -0.000 0.000 0.328 185 Y C -1.009 174.772 175.900 -0.200 0.000 0.965 185 Y CA -1.428 56.578 58.100 -0.157 0.000 1.208 185 Y CB 0.783 39.219 38.460 -0.039 0.000 1.132 185 Y HN 0.299 nan 8.280 nan 0.000 0.469 186 F N 4.026 124.224 119.950 0.413 0.000 2.421 186 F HA 0.626 5.153 4.527 -0.000 0.000 0.337 186 F C -0.183 175.762 175.800 0.241 0.000 1.105 186 F CA -1.497 56.657 58.000 0.257 0.000 1.049 186 F CB 1.087 40.176 39.000 0.149 0.000 1.139 186 F HN 0.231 nan 8.300 nan 0.000 0.479 187 I N 3.094 123.882 120.570 0.363 0.000 2.493 187 I HA 0.640 4.810 4.170 -0.000 0.000 0.279 187 I C -0.619 175.593 176.117 0.160 0.000 1.045 187 I CA -0.188 61.303 61.300 0.319 0.000 1.106 187 I CB 1.126 39.335 38.000 0.349 0.000 1.216 187 I HN 0.715 nan 8.210 nan 0.000 0.459 188 A N 6.710 129.515 122.820 -0.026 0.000 2.539 188 A HA 0.944 5.264 4.320 -0.000 0.000 0.296 188 A C -2.908 174.378 177.584 -0.496 0.000 1.073 188 A CA -1.615 50.228 52.037 -0.324 0.000 0.700 188 A CB 1.379 20.282 19.000 -0.163 0.000 1.296 188 A HN 0.319 nan 8.150 nan 0.000 0.405 189 P HA 0.140 nan 4.420 nan 0.000 0.269 189 P C 0.032 177.225 177.300 -0.179 0.000 1.215 189 P CA -0.114 62.752 63.100 -0.390 0.000 0.780 189 P CB 0.577 32.071 31.700 -0.343 0.000 0.898 190 D N 1.681 122.035 120.400 -0.077 0.000 2.149 190 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 190 D C 1.664 177.930 176.300 -0.058 0.000 0.990 190 D CA 1.764 55.738 54.000 -0.043 0.000 0.839 190 D CB -0.244 40.554 40.800 -0.004 0.000 0.948 190 D HN 0.410 nan 8.370 nan 0.000 0.460 191 A N 0.367 123.155 122.820 -0.054 0.000 2.067 191 A HA -0.020 4.299 4.320 -0.000 0.000 0.219 191 A C 1.881 179.415 177.584 -0.083 0.000 1.158 191 A CA 0.596 52.608 52.037 -0.042 0.000 0.661 191 A CB -0.208 18.791 19.000 -0.003 0.000 0.801 191 A HN 0.191 nan 8.150 nan 0.000 0.452 192 L N -0.260 120.887 121.223 -0.125 0.000 3.141 192 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 192 L C 0.708 177.462 176.870 -0.193 0.000 1.281 192 L CA -0.484 54.256 54.840 -0.167 0.000 1.037 192 L CB 0.315 42.290 42.059 -0.140 0.000 1.407 192 L HN 0.294 nan 8.230 nan 0.000 0.566 193 A N 0.460 123.171 122.820 -0.181 0.000 2.366 193 A HA 0.387 4.707 4.320 -0.000 0.000 0.249 193 A C 0.095 177.535 177.584 -0.239 0.000 1.084 193 A CA -0.393 51.537 52.037 -0.178 0.000 0.794 193 A CB 0.322 19.240 19.000 -0.138 0.000 1.034 193 A HN 0.293 nan 8.150 nan 0.000 0.491 194 M N 3.760 123.172 119.600 -0.314 0.000 2.307 194 M HA 0.234 4.714 4.480 -0.000 0.000 0.346 194 M C -1.904 174.128 176.300 -0.448 0.000 1.552 194 M CA -1.966 53.054 55.300 -0.466 0.000 1.116 194 M CB 0.012 32.094 32.600 -0.863 0.000 1.889 194 M HN 0.463 nan 8.290 nan 0.000 0.460 195 P HA -0.090 nan 4.420 nan 0.000 0.267 195 P C -0.289 176.766 177.300 -0.409 0.000 1.201 195 P CA 0.144 63.029 63.100 -0.357 0.000 0.775 195 P CB 0.581 32.098 31.700 -0.305 0.000 0.854 196 Q N 2.351 122.013 119.800 -0.229 0.000 2.112 196 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 196 Q C 2.101 177.994 176.000 -0.178 0.000 0.987 196 Q CA 2.186 57.880 55.803 -0.181 0.000 0.858 196 Q CB -1.303 27.394 28.738 -0.068 0.000 0.905 196 Q HN 0.663 nan 8.270 nan 0.000 0.420 197 Y N -1.855 118.324 120.300 -0.202 0.000 2.315 197 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 197 Y C 1.557 177.332 175.900 -0.209 0.000 1.154 197 Y CA 0.523 58.517 58.100 -0.177 0.000 1.229 197 Y CB -0.509 37.854 38.460 -0.162 0.000 0.980 197 Y HN 0.052 nan 8.280 nan 0.000 0.540 198 I N 0.851 120.971 120.570 -0.750 0.000 2.193 198 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 198 I C 2.495 178.315 176.117 -0.494 0.000 1.084 198 I CA 1.028 61.927 61.300 -0.669 0.000 1.365 198 I CB -1.150 36.357 38.000 -0.823 0.000 1.064 198 I HN 0.365 nan 8.210 nan 0.000 0.410 199 L N 0.232 121.129 121.223 -0.544 0.000 2.042 199 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 199 L C 2.229 178.985 176.870 -0.189 0.000 1.076 199 L CA 1.437 55.952 54.840 -0.541 0.000 0.749 199 L CB -0.814 40.876 42.059 -0.614 0.000 0.893 199 L HN 0.218 nan 8.230 nan 0.000 0.432 200 D N -0.257 120.069 120.400 -0.124 0.000 2.104 200 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 200 D C 2.151 178.445 176.300 -0.010 0.000 0.994 200 D CA 1.158 55.147 54.000 -0.018 0.000 0.830 200 D CB -0.156 40.637 40.800 -0.012 0.000 0.959 200 D HN 0.166 nan 8.370 nan 0.000 0.452 201 M N 0.336 119.903 119.600 -0.055 0.000 2.117 201 M HA -0.125 4.354 4.480 -0.000 0.000 0.262 201 M C 2.014 178.307 176.300 -0.011 0.000 1.065 201 M CA 1.112 56.392 55.300 -0.033 0.000 1.114 201 M CB -0.421 32.141 32.600 -0.063 0.000 1.361 201 M HN 0.027 nan 8.290 nan 0.000 0.408 202 L N 0.015 121.216 121.223 -0.038 0.000 2.017 202 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 202 L C 2.192 179.171 176.870 0.183 0.000 1.073 202 L CA 1.410 56.288 54.840 0.063 0.000 0.745 202 L CB -1.081 40.998 42.059 0.034 0.000 0.894 202 L HN 0.269 nan 8.230 nan 0.000 0.432 203 D N -0.100 120.435 120.400 0.226 0.000 2.084 203 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 203 D C 2.009 178.382 176.300 0.120 0.000 0.990 203 D CA 1.312 55.444 54.000 0.219 0.000 0.826 203 D CB -0.187 40.734 40.800 0.202 0.000 0.971 203 D HN 0.367 nan 8.370 nan 0.000 0.453 204 E N 0.859 121.110 120.200 0.085 0.000 2.171 204 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 204 E C 1.270 177.902 176.600 0.053 0.000 0.997 204 E CA 0.997 57.431 56.400 0.056 0.000 0.810 204 E CB 0.078 29.802 29.700 0.040 0.000 0.738 204 E HN 0.104 nan 8.360 nan 0.000 0.467 205 K N -0.888 119.549 120.400 0.062 0.000 2.505 205 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 205 K C 0.662 177.305 176.600 0.072 0.000 1.025 205 K CA 0.440 56.763 56.287 0.059 0.000 1.086 205 K CB 0.349 32.886 32.500 0.061 0.000 0.840 205 K HN 0.306 nan 8.250 nan 0.000 0.514 206 G N 1.776 110.625 108.800 0.081 0.000 2.221 206 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 206 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 206 G C -0.026 174.930 174.900 0.094 0.000 1.041 206 G CA 0.007 45.151 45.100 0.073 0.000 0.807 206 G HN 0.261 nan 8.290 nan 0.000 0.502 207 I N 0.763 121.424 120.570 0.151 0.000 2.385 207 I HA 0.578 4.748 4.170 -0.000 0.000 0.294 207 I C 0.937 177.197 176.117 0.239 0.000 0.988 207 I CA -0.563 60.854 61.300 0.196 0.000 1.265 207 I CB 1.728 39.885 38.000 0.262 0.000 1.388 207 I HN 0.279 nan 8.210 nan 0.000 0.480 208 A N 7.919 130.823 122.820 0.139 0.000 2.401 208 A HA 0.538 4.858 4.320 -0.000 0.000 0.259 208 A C -0.695 176.968 177.584 0.132 0.000 1.103 208 A CA -0.263 51.790 52.037 0.027 0.000 0.789 208 A CB 0.281 19.234 19.000 -0.078 0.000 1.035 208 A HN 0.836 nan 8.150 nan 0.000 0.491 209 W N 0.450 121.752 121.300 0.003 0.000 3.018 209 W HA 0.751 5.410 4.660 -0.000 0.000 0.352 209 W C -0.818 175.687 176.519 -0.023 0.000 1.230 209 W CA -0.405 56.910 57.345 -0.050 0.000 1.162 209 W CB 0.759 30.277 29.460 0.097 0.000 1.483 209 W HN 1.258 nan 8.180 nan 0.000 0.584 210 S N 0.479 116.313 115.700 0.225 0.000 2.565 210 S HA 0.555 5.025 4.470 -0.000 0.000 0.274 210 S C -1.803 172.967 174.600 0.282 0.000 1.144 210 S CA -0.905 57.378 58.200 0.138 0.000 0.849 210 S CB 1.654 64.887 63.200 0.056 0.000 1.103 210 S HN 0.380 nan 8.310 nan 0.000 0.455 211 L N 3.173 124.499 121.223 0.173 0.000 2.307 211 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 211 L C 0.382 177.134 176.870 -0.197 0.000 1.051 211 L CA 0.259 55.197 54.840 0.164 0.000 0.804 211 L CB 0.275 42.458 42.059 0.207 0.000 1.197 211 L HN 0.832 nan 8.230 nan 0.000 0.431 212 H N 0.392 119.571 119.070 0.181 0.000 2.894 212 H HA 0.366 4.922 4.556 -0.000 0.000 0.368 212 H C 0.185 175.603 175.328 0.150 0.000 1.181 212 H CA -0.171 55.946 56.048 0.115 0.000 1.146 212 H CB 2.189 31.980 29.762 0.048 0.000 1.839 212 H HN 0.567 nan 8.280 nan 0.000 0.557 213 S N -0.335 115.490 115.700 0.208 0.000 2.505 213 S HA 0.086 4.556 4.470 -0.000 0.000 0.216 213 S C 0.613 175.289 174.600 0.126 0.000 1.018 213 S CA 0.048 58.375 58.200 0.212 0.000 0.911 213 S CB 0.318 63.601 63.200 0.139 0.000 0.818 213 S HN 0.536 nan 8.310 nan 0.000 0.497 214 S N 0.092 115.828 115.700 0.061 0.000 2.569 214 S HA 0.647 5.117 4.470 -0.000 0.000 0.280 214 S C 0.433 175.021 174.600 -0.020 0.000 1.111 214 S CA -0.911 57.256 58.200 -0.055 0.000 0.887 214 S CB 0.882 64.022 63.200 -0.101 0.000 1.095 214 S HN 0.059 nan 8.310 nan 0.000 0.476 215 I N 1.212 121.750 120.570 -0.052 0.000 2.454 215 I HA -0.070 4.100 4.170 -0.000 0.000 0.254 215 I C 2.534 178.586 176.117 -0.109 0.000 1.156 215 I CA 1.288 62.549 61.300 -0.065 0.000 1.433 215 I CB -0.377 37.592 38.000 -0.051 0.000 1.082 215 I HN 0.907 nan 8.210 nan 0.000 0.432 216 E N 1.194 121.336 120.200 -0.097 0.000 2.204 216 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 216 E C 1.879 178.412 176.600 -0.111 0.000 0.989 216 E CA 0.829 57.173 56.400 -0.094 0.000 0.824 216 E CB 0.062 29.720 29.700 -0.071 0.000 0.756 216 E HN 0.540 nan 8.360 nan 0.000 0.477 217 E N -0.570 119.560 120.200 -0.116 0.000 2.338 217 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 217 E C 1.398 177.808 176.600 -0.316 0.000 1.007 217 E CA 0.647 56.960 56.400 -0.146 0.000 0.849 217 E CB 0.557 30.224 29.700 -0.054 0.000 0.774 217 E HN 0.111 nan 8.360 nan 0.000 0.506 218 V N -0.281 119.409 119.914 -0.374 0.000 3.411 218 V HA -0.021 4.099 4.120 -0.000 0.000 0.287 218 V C 1.212 177.090 176.094 -0.360 0.000 1.543 218 V CA 0.092 62.062 62.300 -0.550 0.000 1.028 218 V CB 0.500 31.746 31.823 -0.962 0.000 0.840 218 V HN 0.144 nan 8.190 nan 0.000 0.435 219 M N 1.910 121.375 119.600 -0.226 0.000 2.124 219 M HA -0.232 4.247 4.480 -0.000 0.000 0.253 219 M C 1.993 178.220 176.300 -0.121 0.000 1.077 219 M CA 2.843 58.053 55.300 -0.151 0.000 1.085 219 M CB -0.830 31.697 32.600 -0.123 0.000 1.320 219 M HN 0.370 nan 8.290 nan 0.000 0.404 220 A N -1.758 120.996 122.820 -0.110 0.000 2.019 220 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 220 A C 1.985 179.548 177.584 -0.036 0.000 1.164 220 A CA 2.018 54.016 52.037 -0.066 0.000 0.644 220 A CB -0.656 18.310 19.000 -0.057 0.000 0.805 220 A HN 0.603 nan 8.150 nan 0.000 0.449 221 E N -1.498 118.684 120.200 -0.029 0.000 2.481 221 E HA 0.264 4.613 4.350 -0.000 0.000 0.198 221 E C -0.325 176.402 176.600 0.212 0.000 1.027 221 E CA -0.090 56.377 56.400 0.112 0.000 0.900 221 E CB 0.450 30.216 29.700 0.110 0.000 0.993 221 E HN 0.186 nan 8.360 nan 0.000 0.482 222 V N 1.074 121.034 119.914 0.076 0.000 2.539 222 V HA 0.125 4.245 4.120 -0.000 0.000 0.292 222 V C 0.216 176.333 176.094 0.039 0.000 1.045 222 V CA -0.181 62.185 62.300 0.110 0.000 0.945 222 V CB 1.749 33.580 31.823 0.014 0.000 0.993 222 V HN 0.149 nan 8.190 nan 0.000 0.464 223 D N 3.421 123.845 120.400 0.041 0.000 2.525 223 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 223 D C 0.024 176.320 176.300 -0.006 0.000 1.000 223 D CA 0.701 54.688 54.000 -0.022 0.000 0.923 223 D CB 0.873 41.636 40.800 -0.061 0.000 1.101 223 D HN 0.215 nan 8.370 nan 0.000 0.493 224 I N 1.991 122.580 120.570 0.033 0.000 2.466 224 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 224 I C -0.914 175.274 176.117 0.117 0.000 1.026 224 I CA -0.868 60.472 61.300 0.067 0.000 1.078 224 I CB 2.336 40.379 38.000 0.072 0.000 1.249 224 I HN -0.129 nan 8.210 nan 0.000 0.429 225 L N 8.727 130.027 121.223 0.128 0.000 2.316 225 L HA 0.456 4.796 4.340 -0.000 0.000 0.280 225 L C -1.654 175.330 176.870 0.191 0.000 1.006 225 L CA -0.396 54.528 54.840 0.141 0.000 0.836 225 L CB 1.082 43.188 42.059 0.077 0.000 1.221 225 L HN 0.431 nan 8.230 nan 0.000 0.418 226 Y N 6.178 126.534 120.300 0.093 0.000 2.369 226 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 226 Y C -0.432 175.491 175.900 0.038 0.000 0.961 226 Y CA -0.776 57.368 58.100 0.074 0.000 1.186 226 Y CB 0.992 39.505 38.460 0.088 0.000 1.139 226 Y HN 0.556 nan 8.280 nan 0.000 0.494 227 M N 4.812 124.293 119.600 -0.200 0.000 2.314 227 M HA 0.351 4.831 4.480 -0.000 0.000 0.342 227 M C -0.247 175.780 176.300 -0.454 0.000 1.171 227 M CA -0.065 55.137 55.300 -0.164 0.000 1.098 227 M CB 1.470 34.054 32.600 -0.027 0.000 1.559 227 M HN 0.590 nan 8.290 nan 0.000 0.459 228 T N 1.594 115.985 114.554 -0.273 0.000 2.916 228 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 228 T C -0.378 174.261 174.700 -0.101 0.000 1.064 228 T CA -0.915 60.989 62.100 -0.327 0.000 1.011 228 T CB 2.030 70.829 68.868 -0.113 0.000 1.152 228 T HN 0.685 nan 8.240 nan 0.000 0.510 229 R N 0.454 120.961 120.500 0.012 0.000 2.410 229 R HA 0.694 5.034 4.340 -0.000 0.000 0.288 229 R C -0.871 175.489 176.300 0.101 0.000 1.051 229 R CA -0.677 55.510 56.100 0.145 0.000 1.021 229 R CB 0.347 30.767 30.300 0.198 0.000 1.032 229 R HN 0.256 nan 8.270 nan 0.000 0.481 230 V N 3.286 123.268 119.914 0.114 0.000 2.546 230 V HA 0.091 4.211 4.120 -0.000 0.000 0.284 230 V C 0.088 176.323 176.094 0.235 0.000 1.050 230 V CA -0.546 61.825 62.300 0.119 0.000 0.981 230 V CB 1.357 33.181 31.823 0.002 0.000 0.990 230 V HN 0.766 nan 8.190 nan 0.000 0.474 231 Q N 3.463 123.383 119.800 0.201 0.000 2.296 231 Q HA 0.235 4.575 4.340 -0.000 0.000 0.257 231 Q C 1.043 177.173 176.000 0.218 0.000 0.942 231 Q CA -0.459 55.443 55.803 0.166 0.000 0.939 231 Q CB 0.917 29.710 28.738 0.093 0.000 1.198 231 Q HN 0.758 nan 8.270 nan 0.000 0.429 232 K N 2.488 122.966 120.400 0.131 0.000 2.442 232 K HA -0.200 4.120 4.320 -0.000 0.000 0.199 232 K C 0.802 177.431 176.600 0.048 0.000 1.044 232 K CA 1.556 57.839 56.287 -0.007 0.000 0.941 232 K CB 0.242 32.460 32.500 -0.471 0.000 0.759 232 K HN 0.633 nan 8.250 nan 0.000 0.472 233 E N 0.574 120.798 120.200 0.040 0.000 2.479 233 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 233 E C 0.964 177.584 176.600 0.034 0.000 1.049 233 E CA -0.113 56.300 56.400 0.021 0.000 0.870 233 E CB 0.190 29.885 29.700 -0.008 0.000 0.944 233 E HN 0.202 nan 8.360 nan 0.000 0.492 234 R N 0.758 121.302 120.500 0.073 0.000 2.299 234 R HA 0.335 4.675 4.340 -0.000 0.000 0.197 234 R C 0.780 177.152 176.300 0.121 0.000 0.971 234 R CA 0.259 56.408 56.100 0.082 0.000 1.030 234 R CB -0.132 30.253 30.300 0.143 0.000 0.932 234 R HN 0.235 nan 8.270 nan 0.000 0.477 235 L N 0.455 121.757 121.223 0.131 0.000 2.341 235 L HA 0.318 4.657 4.340 -0.000 0.000 0.254 235 L C 0.022 176.958 176.870 0.111 0.000 1.040 235 L CA -1.212 53.708 54.840 0.133 0.000 0.837 235 L CB 2.133 44.305 42.059 0.189 0.000 1.425 235 L HN 0.022 nan 8.230 nan 0.000 0.414 236 D N 0.279 120.735 120.400 0.094 0.000 2.387 236 D HA 0.170 4.810 4.640 -0.000 0.000 0.251 236 D C -2.107 174.243 176.300 0.083 0.000 1.141 236 D CA -1.470 52.570 54.000 0.067 0.000 0.987 236 D CB 1.561 42.392 40.800 0.051 0.000 1.116 236 D HN 0.228 nan 8.370 nan 0.000 0.491 237 P HA -0.167 nan 4.420 nan 0.000 0.217 237 P C 1.097 178.446 177.300 0.081 0.000 1.151 237 P CA 1.223 64.340 63.100 0.028 0.000 0.849 237 P CB 0.040 31.738 31.700 -0.004 0.000 0.787 238 S N -0.778 114.969 115.700 0.077 0.000 2.528 238 S HA 0.008 4.478 4.470 -0.000 0.000 0.219 238 S C 1.869 176.530 174.600 0.103 0.000 0.985 238 S CA 0.189 58.438 58.200 0.082 0.000 0.914 238 S CB -0.205 63.028 63.200 0.056 0.000 0.776 238 S HN 0.303 nan 8.310 nan 0.000 0.526 239 E N 0.227 120.500 120.200 0.121 0.000 2.102 239 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 239 E C 1.577 178.264 176.600 0.146 0.000 0.971 239 E CA 0.284 56.752 56.400 0.113 0.000 0.821 239 E CB -0.090 29.670 29.700 0.100 0.000 0.777 239 E HN 0.528 nan 8.360 nan 0.000 0.460 240 Y N 1.265 121.594 120.300 0.049 0.000 2.030 240 Y HA -0.310 4.240 4.550 -0.000 0.000 0.274 240 Y C 2.169 178.109 175.900 0.066 0.000 1.153 240 Y CA 2.241 60.375 58.100 0.057 0.000 1.115 240 Y CB -0.646 37.842 38.460 0.046 0.000 0.969 240 Y HN 0.100 nan 8.280 nan 0.000 0.488 241 A N 0.192 123.212 122.820 0.334 0.000 1.892 241 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 241 A C 1.283 178.941 177.584 0.124 0.000 1.188 241 A CA 1.638 53.801 52.037 0.210 0.000 0.631 241 A CB -1.016 18.074 19.000 0.150 0.000 0.822 241 A HN 0.511 nan 8.150 nan 0.000 0.447 242 N N -0.008 118.755 118.700 0.106 0.000 2.415 242 N HA 0.250 4.990 4.740 -0.000 0.000 0.250 242 N C 0.546 176.100 175.510 0.075 0.000 1.127 242 N CA 0.695 53.791 53.050 0.076 0.000 0.945 242 N CB 0.528 39.054 38.487 0.065 0.000 1.196 242 N HN 0.322 nan 8.380 nan 0.000 0.499 243 V N 2.680 122.633 119.914 0.065 0.000 1.645 243 V HA -0.413 3.707 4.120 -0.000 0.000 0.045 243 V C 1.537 177.691 176.094 0.101 0.000 0.716 243 V CA 2.379 64.715 62.300 0.060 0.000 1.625 243 V CB -0.855 31.000 31.823 0.053 0.000 1.729 243 V HN 0.785 nan 8.190 nan 0.000 0.794 244 K N -0.765 119.707 120.400 0.120 0.000 2.356 244 K HA 0.367 4.686 4.320 -0.000 0.000 0.195 244 K C 1.680 178.374 176.600 0.157 0.000 1.037 244 K CA 0.702 57.114 56.287 0.208 0.000 1.014 244 K CB 0.099 32.645 32.500 0.077 0.000 0.815 244 K HN 0.635 nan 8.250 nan 0.000 0.507 245 A N 1.082 123.919 122.820 0.028 0.000 2.264 245 A HA -0.082 4.238 4.320 -0.000 0.000 0.207 245 A C 0.989 178.593 177.584 0.033 0.000 1.196 245 A CA 0.779 52.799 52.037 -0.029 0.000 0.778 245 A CB -0.108 18.928 19.000 0.060 0.000 0.779 245 A HN 0.092 nan 8.150 nan 0.000 0.483 246 Q N -0.655 119.151 119.800 0.010 0.000 2.412 246 Q HA 0.335 4.674 4.340 -0.000 0.000 0.298 246 Q C -1.087 174.622 176.000 -0.485 0.000 0.938 246 Q CA 0.194 55.885 55.803 -0.187 0.000 0.968 246 Q CB -0.747 27.845 28.738 -0.243 0.000 1.187 246 Q HN 0.558 nan 8.270 nan 0.000 0.421 247 F N -0.420 119.502 119.950 -0.047 0.000 2.530 247 F HA 0.322 4.849 4.527 -0.000 0.000 0.318 247 F C -0.250 175.535 175.800 -0.024 0.000 1.356 247 F CA -0.836 57.146 58.000 -0.030 0.000 1.135 247 F CB 1.067 40.044 39.000 -0.037 0.000 1.315 247 F HN -0.139 nan 8.300 nan 0.000 0.549 248 V N 2.807 122.737 119.914 0.026 0.000 2.588 248 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 248 V C -1.366 174.725 176.094 -0.005 0.000 1.042 248 V CA -0.851 61.462 62.300 0.023 0.000 0.877 248 V CB 1.890 33.723 31.823 0.015 0.000 0.996 248 V HN 0.294 nan 8.190 nan 0.000 0.425 249 L N 7.816 129.043 121.223 0.006 0.000 2.325 249 L HA 0.762 5.102 4.340 -0.000 0.000 0.279 249 L C 0.099 176.966 176.870 -0.005 0.000 1.054 249 L CA 0.234 55.071 54.840 -0.005 0.000 0.804 249 L CB 1.291 43.358 42.059 0.013 0.000 1.200 249 L HN 0.815 nan 8.230 nan 0.000 0.436 250 R N 2.798 123.287 120.500 -0.018 0.000 2.817 250 R HA 0.620 4.960 4.340 -0.000 0.000 0.268 250 R C 0.351 176.637 176.300 -0.022 0.000 1.027 250 R CA -0.359 55.734 56.100 -0.012 0.000 0.928 250 R CB 1.156 31.441 30.300 -0.024 0.000 1.228 250 R HN 0.660 nan 8.270 nan 0.000 0.469 251 A N 0.700 123.516 122.820 -0.006 0.000 1.930 251 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 251 A C 1.993 179.514 177.584 -0.104 0.000 1.175 251 A CA 2.092 54.125 52.037 -0.007 0.000 0.627 251 A CB -0.726 18.294 19.000 0.033 0.000 0.815 251 A HN 0.794 nan 8.150 nan 0.000 0.443 252 S N 0.958 116.577 115.700 -0.136 0.000 2.359 252 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 252 S C 1.314 175.551 174.600 -0.604 0.000 1.035 252 S CA 1.510 59.523 58.200 -0.311 0.000 1.018 252 S CB -0.761 62.371 63.200 -0.114 0.000 0.876 252 S HN 0.555 nan 8.310 nan 0.000 0.448 253 D N 1.912 122.126 120.400 -0.310 0.000 2.311 253 D HA -0.012 4.628 4.640 -0.000 0.000 0.212 253 D C 1.573 177.712 176.300 -0.268 0.000 0.972 253 D CA 0.688 54.531 54.000 -0.262 0.000 0.887 253 D CB -0.400 40.313 40.800 -0.145 0.000 0.915 253 D HN 0.444 nan 8.370 nan 0.000 0.497 254 L N 0.361 121.425 121.223 -0.265 0.000 2.599 254 L HA -0.030 4.310 4.340 -0.000 0.000 0.230 254 L C 1.966 178.786 176.870 -0.083 0.000 1.141 254 L CA 0.045 54.779 54.840 -0.178 0.000 0.877 254 L CB -0.286 41.714 42.059 -0.098 0.000 1.009 254 L HN 0.040 nan 8.230 nan 0.000 0.447 255 H N 1.336 120.397 119.070 -0.016 0.000 2.267 255 H HA -0.223 4.333 4.556 -0.000 0.000 0.291 255 H C 1.316 176.639 175.328 -0.009 0.000 1.094 255 H CA 1.774 57.822 56.048 -0.001 0.000 1.227 255 H CB -0.671 29.086 29.762 -0.007 0.000 1.351 255 H HN 0.588 nan 8.280 nan 0.000 0.483 256 N N 1.167 119.950 118.700 0.138 0.000 2.389 256 N HA 0.310 5.049 4.740 -0.000 0.000 0.237 256 N C 0.028 175.533 175.510 -0.009 0.000 1.148 256 N CA 0.003 53.084 53.050 0.051 0.000 0.854 256 N CB 0.619 39.123 38.487 0.029 0.000 1.115 256 N HN 0.124 nan 8.380 nan 0.000 0.492 257 A N 1.391 124.184 122.820 -0.044 0.000 2.371 257 A HA 0.214 4.534 4.320 -0.000 0.000 0.257 257 A C 0.363 177.928 177.584 -0.032 0.000 1.089 257 A CA -0.490 51.471 52.037 -0.126 0.000 0.794 257 A CB 0.591 19.352 19.000 -0.399 0.000 1.029 257 A HN 0.291 nan 8.150 nan 0.000 0.488 258 K N 0.857 121.238 120.400 -0.032 0.000 2.336 258 K HA 0.251 4.571 4.320 -0.000 0.000 0.262 258 K C 1.253 177.896 176.600 0.071 0.000 0.992 258 K CA 0.393 56.682 56.287 0.003 0.000 0.927 258 K CB 0.410 32.895 32.500 -0.026 0.000 0.956 258 K HN 0.717 nan 8.250 nan 0.000 0.495 259 A N 2.039 124.889 122.820 0.051 0.000 2.067 259 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 259 A C 1.514 179.110 177.584 0.019 0.000 1.158 259 A CA 1.808 53.878 52.037 0.055 0.000 0.661 259 A CB -0.727 18.271 19.000 -0.003 0.000 0.801 259 A HN 0.906 nan 8.150 nan 0.000 0.452 260 N N -1.616 117.080 118.700 -0.007 0.000 2.353 260 N HA 0.078 4.818 4.740 -0.000 0.000 0.185 260 N C 0.697 176.180 175.510 -0.044 0.000 1.098 260 N CA -0.028 52.985 53.050 -0.062 0.000 0.872 260 N CB -0.210 38.224 38.487 -0.090 0.000 0.970 260 N HN 0.308 nan 8.380 nan 0.000 0.467 261 M N 1.331 120.953 119.600 0.037 0.000 2.249 261 M HA 0.129 4.609 4.480 -0.000 0.000 0.340 261 M C -0.795 175.544 176.300 0.066 0.000 1.166 261 M CA 0.527 55.833 55.300 0.009 0.000 1.115 261 M CB 0.456 33.009 32.600 -0.077 0.000 1.606 261 M HN 0.040 nan 8.290 nan 0.000 0.448 262 K N 3.620 124.017 120.400 -0.004 0.000 2.375 262 K HA 0.587 4.906 4.320 -0.000 0.000 0.249 262 K C -1.475 175.177 176.600 0.087 0.000 0.942 262 K CA -0.696 55.594 56.287 0.006 0.000 0.806 262 K CB 2.190 34.611 32.500 -0.132 0.000 1.227 262 K HN 0.528 nan 8.250 nan 0.000 0.430 263 V N 3.496 123.508 119.914 0.163 0.000 2.370 263 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 263 V C -0.484 175.777 176.094 0.279 0.000 1.023 263 V CA -0.886 61.537 62.300 0.205 0.000 0.857 263 V CB 1.251 33.229 31.823 0.258 0.000 0.985 263 V HN 0.475 nan 8.190 nan 0.000 0.443 264 L N 4.607 125.946 121.223 0.195 0.000 2.346 264 L HA 0.702 5.041 4.340 -0.000 0.000 0.274 264 L C -0.375 176.411 176.870 -0.141 0.000 1.007 264 L CA -0.194 54.721 54.840 0.126 0.000 0.818 264 L CB 1.601 43.774 42.059 0.191 0.000 1.284 264 L HN 0.673 nan 8.230 nan 0.000 0.424 265 H N 3.983 122.906 119.070 -0.245 0.000 3.179 265 H HA 0.250 4.806 4.556 -0.000 0.000 0.331 265 H C -2.423 172.780 175.328 -0.208 0.000 1.013 265 H CA -1.118 54.724 56.048 -0.344 0.000 1.430 265 H CB 2.873 32.441 29.762 -0.322 0.000 1.895 265 H HN 0.351 nan 8.280 nan 0.000 0.468 266 P HA -0.063 nan 4.420 nan 0.000 0.223 266 P C 0.058 177.468 177.300 0.184 0.000 1.144 266 P CA 0.464 63.605 63.100 0.068 0.000 0.783 266 P CB 0.931 32.663 31.700 0.053 0.000 0.771 267 L N -3.589 117.869 121.223 0.392 0.000 0.585 267 L HA -0.138 4.202 4.340 -0.000 0.000 0.356 267 L C -2.244 174.713 176.870 0.146 0.000 0.995 267 L CA -0.869 54.083 54.840 0.186 0.000 1.223 267 L CB -2.154 39.964 42.059 0.097 0.000 0.010 267 L HN -0.022 nan 8.230 nan 0.000 0.091 268 P HA 0.125 nan 4.420 nan 0.000 0.267 268 P C -0.895 176.346 177.300 -0.098 0.000 1.205 268 P CA -0.111 62.990 63.100 0.002 0.000 0.765 268 P CB 0.572 32.287 31.700 0.024 0.000 0.828 269 R N 3.320 123.616 120.500 -0.340 0.000 2.404 269 R HA 0.327 4.667 4.340 -0.000 0.000 0.291 269 R C -0.734 175.449 176.300 -0.194 0.000 1.025 269 R CA -0.221 55.557 56.100 -0.537 0.000 0.991 269 R CB 0.823 30.621 30.300 -0.836 0.000 1.053 269 R HN 0.299 nan 8.270 nan 0.000 0.479 270 V N 2.549 122.406 119.914 -0.096 0.000 3.177 270 V HA 0.030 4.150 4.120 -0.000 0.000 0.219 270 V C 1.233 177.322 176.094 -0.007 0.000 1.344 270 V CA 0.663 62.944 62.300 -0.031 0.000 1.324 270 V CB 0.232 32.059 31.823 0.007 0.000 1.165 270 V HN 0.773 nan 8.190 nan 0.000 0.510 271 D N -0.008 120.413 120.400 0.036 0.000 2.566 271 D HA -0.042 4.598 4.640 -0.000 0.000 0.253 271 D C 1.940 178.264 176.300 0.040 0.000 0.992 271 D CA 0.830 54.868 54.000 0.063 0.000 0.940 271 D CB 0.296 41.188 40.800 0.153 0.000 1.095 271 D HN 0.454 nan 8.370 nan 0.000 0.480 272 E N 1.044 121.275 120.200 0.052 0.000 2.339 272 E HA -0.165 4.185 4.350 -0.000 0.000 0.201 272 E C 0.790 177.392 176.600 0.004 0.000 1.015 272 E CA 0.742 57.171 56.400 0.049 0.000 0.841 272 E CB -0.026 29.732 29.700 0.096 0.000 0.754 272 E HN 0.403 nan 8.360 nan 0.000 0.508 273 I N 1.007 121.541 120.570 -0.060 0.000 2.468 273 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 273 I C -0.351 175.734 176.117 -0.054 0.000 1.039 273 I CA -1.028 60.225 61.300 -0.080 0.000 1.074 273 I CB 1.882 39.740 38.000 -0.236 0.000 1.228 273 I HN -0.054 nan 8.210 nan 0.000 0.436 274 A N 3.971 126.788 122.820 -0.005 0.000 2.425 274 A HA 0.238 4.558 4.320 -0.000 0.000 0.249 274 A C 1.336 178.947 177.584 0.045 0.000 1.084 274 A CA 0.018 52.065 52.037 0.017 0.000 0.781 274 A CB 0.298 19.312 19.000 0.023 0.000 1.019 274 A HN 0.822 nan 8.150 nan 0.000 0.490 275 T N 1.041 115.626 114.554 0.052 0.000 2.792 275 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 275 T C 1.364 176.121 174.700 0.096 0.000 1.059 275 T CA 2.279 64.430 62.100 0.085 0.000 1.136 275 T CB -0.405 68.502 68.868 0.066 0.000 0.846 275 T HN 0.935 nan 8.240 nan 0.000 0.489 276 D N 0.519 120.964 120.400 0.076 0.000 2.347 276 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 276 D C 1.840 178.194 176.300 0.090 0.000 0.976 276 D CA 0.255 54.299 54.000 0.073 0.000 0.884 276 D CB -0.599 40.233 40.800 0.053 0.000 0.915 276 D HN 0.306 nan 8.370 nan 0.000 0.526 277 V N 1.254 121.236 119.914 0.114 0.000 2.379 277 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 277 V C 1.732 177.925 176.094 0.165 0.000 1.044 277 V CA 1.878 64.266 62.300 0.147 0.000 1.036 277 V CB -0.573 31.360 31.823 0.184 0.000 0.664 277 V HN 0.064 nan 8.190 nan 0.000 0.453 278 D N 0.442 120.961 120.400 0.198 0.000 2.191 278 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 278 D C 1.984 178.332 176.300 0.080 0.000 1.003 278 D CA 1.266 55.353 54.000 0.145 0.000 0.867 278 D CB -0.260 40.665 40.800 0.209 0.000 0.926 278 D HN 0.396 nan 8.370 nan 0.000 0.450 279 K N 0.095 120.543 120.400 0.080 0.000 2.487 279 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 279 K C 0.490 177.118 176.600 0.047 0.000 1.027 279 K CA 0.269 56.590 56.287 0.057 0.000 1.054 279 K CB 0.162 32.694 32.500 0.054 0.000 0.824 279 K HN 0.157 nan 8.250 nan 0.000 0.510 280 T N 2.580 117.170 114.554 0.060 0.000 2.913 280 T HA 0.105 4.454 4.350 -0.000 0.000 0.287 280 T C -1.559 173.141 174.700 0.001 0.000 1.008 280 T CA -1.372 60.759 62.100 0.052 0.000 1.067 280 T CB 1.410 70.360 68.868 0.137 0.000 0.996 280 T HN -0.014 nan 8.240 nan 0.000 0.513 281 P HA -0.108 nan 4.420 nan 0.000 0.226 281 P C 0.512 177.735 177.300 -0.129 0.000 1.146 281 P CA 1.253 64.271 63.100 -0.138 0.000 0.773 281 P CB -0.009 31.538 31.700 -0.256 0.000 0.772 282 H N -0.430 118.667 119.070 0.044 0.000 2.563 282 H HA 0.340 4.896 4.556 -0.000 0.000 0.264 282 H C 0.968 176.339 175.328 0.072 0.000 0.957 282 H CA 0.010 56.070 56.048 0.021 0.000 1.173 282 H CB -0.094 29.676 29.762 0.014 0.000 1.420 282 H HN 0.077 nan 8.280 nan 0.000 0.551 283 A N 0.891 123.788 122.820 0.129 0.000 2.444 283 A HA -0.036 4.284 4.320 -0.000 0.000 0.287 283 A C -0.000 177.505 177.584 -0.132 0.000 1.195 283 A CA -0.149 51.801 52.037 -0.145 0.000 0.858 283 A CB -0.489 18.306 19.000 -0.342 0.000 1.117 283 A HN 0.748 nan 8.150 nan 0.000 0.521 284 W N 3.687 124.765 121.300 -0.370 0.000 2.599 284 W HA 0.131 4.790 4.660 -0.000 0.000 0.396 284 W C -0.013 176.386 176.519 -0.200 0.000 0.944 284 W CA -0.199 57.004 57.345 -0.237 0.000 2.042 284 W CB 0.348 29.766 29.460 -0.070 0.000 1.184 284 W HN 1.077 nan 8.180 nan 0.000 0.604 285 Y N -1.925 118.323 120.300 -0.088 0.000 2.293 285 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 285 Y C 1.757 177.507 175.900 -0.251 0.000 1.137 285 Y CA 0.842 58.813 58.100 -0.215 0.000 1.202 285 Y CB -1.517 36.706 38.460 -0.395 0.000 0.990 285 Y HN -0.203 nan 8.280 nan 0.000 0.537 286 F N 0.628 120.559 119.950 -0.033 0.000 2.234 286 F HA -0.039 4.488 4.527 -0.000 0.000 0.296 286 F C 2.080 177.783 175.800 -0.161 0.000 1.089 286 F CA 0.620 58.584 58.000 -0.061 0.000 1.343 286 F CB -0.942 37.994 39.000 -0.107 0.000 1.040 286 F HN 0.031 nan 8.300 nan 0.000 0.498 287 Q N 0.004 119.666 119.800 -0.231 0.000 2.291 287 Q HA -0.160 4.180 4.340 -0.000 0.000 0.205 287 Q C 2.117 178.040 176.000 -0.129 0.000 0.970 287 Q CA 0.962 56.538 55.803 -0.379 0.000 0.876 287 Q CB -0.438 27.605 28.738 -1.158 0.000 0.935 287 Q HN 0.527 nan 8.270 nan 0.000 0.455 288 Q N 0.219 120.014 119.800 -0.009 0.000 1.994 288 Q HA -0.129 4.210 4.340 -0.000 0.000 0.198 288 Q C 1.946 178.028 176.000 0.136 0.000 0.976 288 Q CA 1.344 57.238 55.803 0.152 0.000 0.828 288 Q CB -0.228 28.626 28.738 0.194 0.000 0.894 288 Q HN 0.389 nan 8.270 nan 0.000 0.432 289 A N 0.694 123.587 122.820 0.122 0.000 1.948 289 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 289 A C 2.247 179.866 177.584 0.059 0.000 1.177 289 A CA 1.861 53.960 52.037 0.103 0.000 0.636 289 A CB -1.379 17.709 19.000 0.146 0.000 0.815 289 A HN 0.644 nan 8.150 nan 0.000 0.449 290 G N -0.462 108.374 108.800 0.060 0.000 2.422 290 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 290 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 290 G C 1.286 176.229 174.900 0.073 0.000 1.140 290 G CA 0.948 46.070 45.100 0.038 0.000 0.775 290 G HN 0.542 nan 8.290 nan 0.000 0.545 291 N N 1.113 119.938 118.700 0.208 0.000 2.453 291 N HA -0.043 4.696 4.740 -0.000 0.000 0.183 291 N C 2.272 177.877 175.510 0.160 0.000 1.041 291 N CA 0.916 54.205 53.050 0.398 0.000 0.900 291 N CB -0.498 38.318 38.487 0.548 0.000 0.961 291 N HN 0.294 nan 8.380 nan 0.000 0.443 292 G N 1.260 110.076 108.800 0.026 0.000 2.450 292 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 292 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 292 G C 1.405 176.170 174.900 -0.226 0.000 1.130 292 G CA 0.337 45.385 45.100 -0.088 0.000 0.760 292 G HN 0.194 nan 8.290 nan 0.000 0.557 293 I N 0.215 120.579 120.570 -0.343 0.000 2.252 293 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 293 I C 2.447 178.204 176.117 -0.600 0.000 1.102 293 I CA 0.839 61.824 61.300 -0.525 0.000 1.385 293 I CB -1.188 36.364 38.000 -0.748 0.000 1.064 293 I HN 0.100 nan 8.210 nan 0.000 0.414 294 F N 1.121 121.016 119.950 -0.093 0.000 2.187 294 F HA 0.055 4.582 4.527 -0.000 0.000 0.295 294 F C 2.641 178.275 175.800 -0.276 0.000 1.091 294 F CA 0.923 58.821 58.000 -0.170 0.000 1.308 294 F CB -1.334 37.545 39.000 -0.202 0.000 1.030 294 F HN -0.023 nan 8.300 nan 0.000 0.487 295 A N 0.203 122.899 122.820 -0.207 0.000 1.883 295 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 295 A C 2.258 179.751 177.584 -0.151 0.000 1.186 295 A CA 2.070 53.978 52.037 -0.215 0.000 0.624 295 A CB -0.710 18.205 19.000 -0.142 0.000 0.822 295 A HN 0.234 nan 8.150 nan 0.000 0.444 296 R N -0.557 119.820 120.500 -0.205 0.000 2.066 296 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 296 R C 2.474 178.724 176.300 -0.083 0.000 1.131 296 R CA 1.841 57.798 56.100 -0.238 0.000 0.955 296 R CB -0.476 29.532 30.300 -0.487 0.000 0.851 296 R HN 0.716 nan 8.270 nan 0.000 0.432 297 Q N -0.880 118.869 119.800 -0.085 0.000 2.096 297 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 297 Q C 2.021 178.029 176.000 0.013 0.000 0.982 297 Q CA 1.722 57.515 55.803 -0.016 0.000 0.850 297 Q CB -0.178 28.556 28.738 -0.006 0.000 0.901 297 Q HN 0.427 nan 8.270 nan 0.000 0.422 298 A N 0.363 123.177 122.820 -0.009 0.000 1.930 298 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 298 A C 1.963 179.561 177.584 0.025 0.000 1.175 298 A CA 0.971 53.009 52.037 0.002 0.000 0.627 298 A CB -0.421 18.556 19.000 -0.039 0.000 0.815 298 A HN 0.286 nan 8.150 nan 0.000 0.443 299 L N -0.526 120.714 121.223 0.030 0.000 2.056 299 L HA -0.022 4.317 4.340 -0.000 0.000 0.207 299 L C 2.346 179.262 176.870 0.077 0.000 1.078 299 L CA 1.401 56.278 54.840 0.061 0.000 0.749 299 L CB -0.404 41.706 42.059 0.085 0.000 0.901 299 L HN 0.390 nan 8.230 nan 0.000 0.433 300 L N -1.586 119.691 121.223 0.089 0.000 2.109 300 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 300 L C 2.584 179.495 176.870 0.069 0.000 1.086 300 L CA 0.943 55.835 54.840 0.087 0.000 0.760 300 L CB -0.742 41.378 42.059 0.102 0.000 0.910 300 L HN 0.272 nan 8.230 nan 0.000 0.437 301 A N 0.376 123.233 122.820 0.062 0.000 1.877 301 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 301 A C 2.222 179.851 177.584 0.076 0.000 1.186 301 A CA 1.427 53.501 52.037 0.062 0.000 0.620 301 A CB -0.738 18.293 19.000 0.051 0.000 0.822 301 A HN 0.341 nan 8.150 nan 0.000 0.443 302 L N -0.738 120.528 121.223 0.073 0.000 2.083 302 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 302 L C 2.433 179.375 176.870 0.120 0.000 1.083 302 L CA 0.890 55.784 54.840 0.090 0.000 0.752 302 L CB -0.488 41.614 42.059 0.072 0.000 0.899 302 L HN 0.246 nan 8.230 nan 0.000 0.433 303 V N -0.171 119.790 119.914 0.078 0.000 2.591 303 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 303 V C 2.114 178.215 176.094 0.012 0.000 1.053 303 V CA 1.243 63.553 62.300 0.018 0.000 1.068 303 V CB 0.081 31.899 31.823 -0.009 0.000 0.689 303 V HN 0.342 nan 8.190 nan 0.000 0.462 304 L N -0.711 120.566 121.223 0.090 0.000 2.416 304 L HA 0.151 4.491 4.340 -0.000 0.000 0.216 304 L C 0.400 177.443 176.870 0.288 0.000 1.098 304 L CA 0.301 55.221 54.840 0.132 0.000 0.840 304 L CB -0.150 41.961 42.059 0.085 0.000 0.981 304 L HN 0.285 nan 8.230 nan 0.000 0.462 305 N N 0.045 118.903 118.700 0.262 0.000 2.426 305 N HA 0.181 4.921 4.740 -0.000 0.000 0.257 305 N C 0.809 176.334 175.510 0.024 0.000 1.002 305 N CA -0.205 52.942 53.050 0.162 0.000 0.942 305 N CB 1.033 39.566 38.487 0.078 0.000 1.112 305 N HN -0.046 nan 8.380 nan 0.000 0.499 306 R N 0.892 121.151 120.500 -0.401 0.000 2.096 306 R HA -0.071 4.269 4.340 -0.000 0.000 0.240 306 R C -0.396 175.721 176.300 -0.305 0.000 1.139 306 R CA 1.280 56.912 56.100 -0.781 0.000 0.952 306 R CB -0.012 29.899 30.300 -0.648 0.000 0.854 306 R HN 0.630 nan 8.270 nan 0.000 0.436 307 D N -0.607 119.696 120.400 -0.162 0.000 2.738 307 D HA 0.293 4.932 4.640 -0.000 0.000 0.237 307 D C -1.162 175.115 176.300 -0.039 0.000 1.123 307 D CA -0.506 53.443 54.000 -0.085 0.000 0.856 307 D CB 2.503 43.258 40.800 -0.076 0.000 1.552 307 D HN -0.093 nan 8.370 nan 0.000 0.480 308 L N 1.349 122.564 121.223 -0.014 0.000 2.346 308 L HA 0.345 4.685 4.340 -0.000 0.000 0.276 308 L C -0.467 176.405 176.870 0.003 0.000 1.006 308 L CA -0.897 53.945 54.840 0.004 0.000 0.817 308 L CB 1.926 43.996 42.059 0.018 0.000 1.272 308 L HN 0.230 nan 8.230 nan 0.000 0.421 309 V N 3.279 123.197 119.914 0.006 0.000 2.406 309 V HA 0.746 4.866 4.120 -0.000 0.000 0.272 309 V C -0.453 175.648 176.094 0.012 0.000 1.043 309 V CA -0.404 61.900 62.300 0.007 0.000 0.915 309 V CB 0.735 32.561 31.823 0.006 0.000 0.988 309 V HN 0.645 nan 8.190 nan 0.000 0.466 310 L N 0.000 121.230 121.223 0.011 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.848 54.840 0.014 0.000 0.813 310 L CB 0.000 42.069 42.059 0.017 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502