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 1ylo_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXDLSLLKAL SEADAIASSE QEVRQILLEE AARLQKEVRF DGLGSVLIRL DATA SEQUENCE NESTGPKVXI CAHXDEVGFX VRSISREGAI DVLPVGNVRX AARQLQPVRI DATA SEQUENCE TTREECKIPG LLDGDRQGND VSAXRVDIGA RTYDEVXQAG IRPGDRVTFD DATA SEQUENCE TTFQVLPHQR VXGKAFDDRL SCYLLVTLLR ELHDAELPAE VWLVASSSEE DATA SEQUENCE VGLRGGQTAT RAVSPDVAIV LDTACWAKNF DYGAANHRQI GNGPXLVLSD DATA SEQUENCE KSLIAPPKLT AWIETVAAEI GVPLQADXFS NGGTDGGAVH LTGTGVPTLV DATA SEQUENCE XGPATRHGHC AASIADCRDI LQXEQLLSAL IQRLTRETVV QLTDFR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.631 177.584 0.078 0.000 1.274 0 A CA 0.000 52.065 52.037 0.047 0.000 0.836 0 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 L N 1.165 122.430 121.223 0.070 0.000 2.201 3 L HA -0.103 4.237 4.340 0.000 0.000 0.212 3 L C 2.458 179.281 176.870 -0.078 0.000 1.105 3 L CA 1.531 56.379 54.840 0.014 0.000 0.775 3 L CB -0.370 41.762 42.059 0.123 0.000 0.913 3 L HN 0.371 nan 8.230 nan 0.000 0.440 4 S N 0.117 115.807 115.700 -0.016 0.000 2.383 4 S HA -0.178 4.292 4.470 0.000 0.000 0.227 4 S C 1.910 176.473 174.600 -0.061 0.000 1.026 4 S CA 0.836 59.013 58.200 -0.038 0.000 0.981 4 S CB -0.555 62.644 63.200 -0.001 0.000 0.818 4 S HN 0.308 nan 8.310 nan 0.000 0.472 5 L N 0.902 122.120 121.223 -0.009 0.000 2.027 5 L HA 0.181 4.521 4.340 0.000 0.000 0.206 5 L C 2.261 179.136 176.870 0.009 0.000 1.074 5 L CA 1.455 56.307 54.840 0.020 0.000 0.745 5 L CB -0.917 41.175 42.059 0.055 0.000 0.898 5 L HN 0.371 nan 8.230 nan 0.000 0.433 6 L N -0.021 121.180 121.223 -0.038 0.000 2.083 6 L HA -0.207 4.133 4.340 0.000 0.000 0.209 6 L C 2.570 179.077 176.870 -0.606 0.000 1.083 6 L CA 2.009 56.672 54.840 -0.296 0.000 0.752 6 L CB -0.910 40.813 42.059 -0.560 0.000 0.899 6 L HN 0.427 nan 8.230 nan 0.000 0.433 7 K N -0.691 119.210 120.400 -0.832 0.000 2.032 7 K HA -0.202 4.118 4.320 0.000 0.000 0.209 7 K C 1.985 178.456 176.600 -0.216 0.000 1.048 7 K CA 1.553 57.423 56.287 -0.694 0.000 0.927 7 K CB -0.271 32.013 32.500 -0.361 0.000 0.712 7 K HN 0.415 nan 8.250 nan 0.000 0.441 8 A N 1.103 123.846 122.820 -0.130 0.000 1.933 8 A HA -0.121 4.199 4.320 0.000 0.000 0.218 8 A C 2.127 179.707 177.584 -0.007 0.000 1.175 8 A CA 1.328 53.342 52.037 -0.038 0.000 0.628 8 A CB -0.502 18.485 19.000 -0.022 0.000 0.814 8 A HN 0.333 nan 8.150 nan 0.000 0.444 9 L N -1.175 120.040 121.223 -0.012 0.000 2.044 9 L HA -0.106 4.234 4.340 0.000 0.000 0.205 9 L C 2.919 179.833 176.870 0.073 0.000 1.075 9 L CA 1.365 56.225 54.840 0.034 0.000 0.747 9 L CB -0.449 41.641 42.059 0.050 0.000 0.903 9 L HN 0.477 nan 8.230 nan 0.000 0.435 10 S N -0.087 115.666 115.700 0.089 0.000 2.359 10 S HA -0.233 4.237 4.470 0.000 0.000 0.224 10 S C 1.799 176.499 174.600 0.167 0.000 1.035 10 S CA 1.710 60.039 58.200 0.214 0.000 1.018 10 S CB -0.145 63.292 63.200 0.396 0.000 0.876 10 S HN 0.450 nan 8.310 nan 0.000 0.448 11 E N 0.794 121.067 120.200 0.122 0.000 2.371 11 E HA 0.215 4.565 4.350 0.000 0.000 0.194 11 E C 0.789 177.440 176.600 0.085 0.000 1.012 11 E CA 0.247 56.713 56.400 0.111 0.000 0.860 11 E CB -0.063 29.697 29.700 0.100 0.000 0.811 11 E HN 0.601 nan 8.360 nan 0.000 0.502 12 A N 2.048 124.911 122.820 0.072 0.000 2.531 12 A HA -0.004 4.316 4.320 0.000 0.000 0.236 12 A C -0.330 177.294 177.584 0.068 0.000 1.062 12 A CA 0.098 52.171 52.037 0.060 0.000 0.760 12 A CB 0.254 19.286 19.000 0.053 0.000 0.995 12 A HN -0.042 nan 8.150 nan 0.000 0.501 13 D N 1.326 121.760 120.400 0.056 0.000 2.373 13 D HA 0.538 5.179 4.640 0.000 0.000 0.227 13 D C -0.428 175.898 176.300 0.044 0.000 1.091 13 D CA 0.580 54.612 54.000 0.053 0.000 0.840 13 D CB 1.440 42.266 40.800 0.044 0.000 1.060 13 D HN 0.682 nan 8.370 nan 0.000 0.502 14 A N 3.142 125.990 122.820 0.048 0.000 2.476 14 A HA 0.603 4.923 4.320 0.000 0.000 0.280 14 A C -0.285 177.323 177.584 0.039 0.000 1.081 14 A CA -0.784 51.279 52.037 0.044 0.000 0.753 14 A CB 0.540 19.572 19.000 0.054 0.000 1.248 14 A HN 0.568 nan 8.150 nan 0.000 0.424 15 I N -0.441 120.142 120.570 0.022 0.000 3.133 15 I HA 0.911 5.081 4.170 0.000 0.000 0.311 15 I C 0.584 176.707 176.117 0.011 0.000 1.072 15 I CA -1.359 59.946 61.300 0.007 0.000 1.015 15 I CB 1.879 39.866 38.000 -0.021 0.000 1.233 15 I HN 0.718 nan 8.210 nan 0.000 0.473 16 A N 2.245 125.066 122.820 0.001 0.000 2.580 16 A HA 0.248 4.568 4.320 0.000 0.000 0.244 16 A C 1.130 178.716 177.584 0.003 0.000 1.045 16 A CA 0.975 53.013 52.037 0.003 0.000 0.761 16 A CB -0.683 18.309 19.000 -0.012 0.000 0.962 16 A HN 1.179 nan 8.150 nan 0.000 0.512 17 S N 0.442 116.148 115.700 0.009 0.000 2.524 17 S HA -0.169 4.301 4.470 0.000 0.000 0.254 17 S C 0.556 175.157 174.600 0.002 0.000 1.258 17 S CA 1.588 59.790 58.200 0.003 0.000 1.448 17 S CB -1.430 61.769 63.200 -0.002 0.000 1.806 17 S HN 1.347 nan 8.310 nan 0.000 0.630 18 S N 0.760 116.465 115.700 0.007 0.000 2.158 18 S HA 0.398 4.869 4.470 0.000 0.000 0.160 18 S C 0.082 174.693 174.600 0.018 0.000 1.693 18 S CA -0.592 57.612 58.200 0.007 0.000 1.251 18 S CB 1.056 64.258 63.200 0.004 0.000 1.153 18 S HN 0.412 nan 8.310 nan 0.000 0.439 19 E N 1.316 121.530 120.200 0.023 0.000 2.624 19 E HA 0.003 4.353 4.350 0.000 0.000 0.210 19 E C 2.012 178.634 176.600 0.038 0.000 0.997 19 E CA -0.125 56.298 56.400 0.038 0.000 0.999 19 E CB 0.347 30.079 29.700 0.053 0.000 1.040 19 E HN 0.529 nan 8.360 nan 0.000 0.469 20 Q N 0.961 120.774 119.800 0.022 0.000 2.152 20 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 20 Q C 1.141 177.158 176.000 0.029 0.000 0.985 20 Q CA 1.547 57.362 55.803 0.019 0.000 0.863 20 Q CB -0.236 28.505 28.738 0.004 0.000 0.904 20 Q HN 0.398 nan 8.270 nan 0.000 0.422 21 E N 0.448 120.666 120.200 0.030 0.000 2.110 21 E HA -0.098 4.252 4.350 0.000 0.000 0.193 21 E C 2.192 178.816 176.600 0.039 0.000 0.988 21 E CA 1.373 57.793 56.400 0.033 0.000 0.804 21 E CB 0.131 29.851 29.700 0.033 0.000 0.745 21 E HN 0.222 nan 8.360 nan 0.000 0.458 22 V N 0.859 120.802 119.914 0.047 0.000 2.379 22 V HA -0.167 3.953 4.120 0.000 0.000 0.243 22 V C 2.373 178.502 176.094 0.059 0.000 1.035 22 V CA 1.534 63.865 62.300 0.052 0.000 1.035 22 V CB -0.402 31.457 31.823 0.060 0.000 0.673 22 V HN 0.150 nan 8.190 nan 0.000 0.457 23 R N 0.887 121.429 120.500 0.071 0.000 2.103 23 R HA -0.299 4.041 4.340 0.000 0.000 0.242 23 R C 2.376 178.730 176.300 0.090 0.000 1.142 23 R CA 2.368 58.528 56.100 0.099 0.000 0.960 23 R CB -0.268 30.100 30.300 0.113 0.000 0.858 23 R HN 0.693 nan 8.270 nan 0.000 0.439 24 Q N 0.425 120.263 119.800 0.063 0.000 2.172 24 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 24 Q C 1.846 177.869 176.000 0.039 0.000 0.964 24 Q CA 1.761 57.596 55.803 0.052 0.000 0.855 24 Q CB -0.338 28.422 28.738 0.037 0.000 0.918 24 Q HN 0.532 nan 8.270 nan 0.000 0.444 25 I N -0.100 120.489 120.570 0.032 0.000 2.163 25 I HA -0.240 3.930 4.170 0.000 0.000 0.243 25 I C 1.591 177.715 176.117 0.012 0.000 1.085 25 I CA 0.720 62.030 61.300 0.017 0.000 1.347 25 I CB -0.286 37.724 38.000 0.016 0.000 1.044 25 I HN 0.262 nan 8.210 nan 0.000 0.408 26 L N -0.252 120.986 121.223 0.025 0.000 2.046 26 L HA -0.198 4.142 4.340 0.000 0.000 0.208 26 L C 2.339 179.217 176.870 0.014 0.000 1.077 26 L CA 1.705 56.555 54.840 0.017 0.000 0.747 26 L CB -1.192 40.890 42.059 0.038 0.000 0.896 26 L HN 0.174 nan 8.230 nan 0.000 0.432 27 L N -0.586 120.664 121.223 0.044 0.000 2.083 27 L HA -0.184 4.156 4.340 0.000 0.000 0.209 27 L C 2.523 179.403 176.870 0.017 0.000 1.083 27 L CA 1.420 56.288 54.840 0.046 0.000 0.752 27 L CB -0.870 41.250 42.059 0.101 0.000 0.899 27 L HN 0.337 nan 8.230 nan 0.000 0.433 28 E N -0.945 119.262 120.200 0.011 0.000 2.077 28 E HA -0.196 4.154 4.350 0.000 0.000 0.193 28 E C 2.086 178.669 176.600 -0.028 0.000 0.989 28 E CA 0.980 57.376 56.400 -0.006 0.000 0.800 28 E CB 0.094 29.791 29.700 -0.005 0.000 0.746 28 E HN 0.419 nan 8.360 nan 0.000 0.452 29 E N 0.172 120.350 120.200 -0.036 0.000 2.077 29 E HA -0.183 4.167 4.350 0.000 0.000 0.193 29 E C 2.068 178.624 176.600 -0.074 0.000 0.989 29 E CA 1.061 57.424 56.400 -0.062 0.000 0.800 29 E CB -0.236 29.423 29.700 -0.068 0.000 0.746 29 E HN 0.252 nan 8.360 nan 0.000 0.452 30 A N 1.546 124.331 122.820 -0.058 0.000 1.898 30 A HA -0.055 4.265 4.320 0.000 0.000 0.216 30 A C 2.426 179.972 177.584 -0.063 0.000 1.181 30 A CA 1.952 53.949 52.037 -0.067 0.000 0.620 30 A CB -0.524 18.438 19.000 -0.063 0.000 0.819 30 A HN 0.264 nan 8.150 nan 0.000 0.442 31 A N -0.430 122.364 122.820 -0.043 0.000 1.902 31 A HA -0.147 4.173 4.320 0.000 0.000 0.217 31 A C 2.211 179.766 177.584 -0.048 0.000 1.181 31 A CA 1.709 53.725 52.037 -0.034 0.000 0.623 31 A CB -0.471 18.520 19.000 -0.015 0.000 0.818 31 A HN 0.510 nan 8.150 nan 0.000 0.443 32 R N -0.681 119.782 120.500 -0.060 0.000 2.105 32 R HA -0.030 4.310 4.340 0.000 0.000 0.239 32 R C 1.058 177.293 176.300 -0.108 0.000 1.135 32 R CA 1.402 57.456 56.100 -0.077 0.000 0.967 32 R CB -0.288 29.960 30.300 -0.086 0.000 0.861 32 R HN 0.518 nan 8.270 nan 0.000 0.442 33 L N 0.707 121.851 121.223 -0.132 0.000 2.685 33 L HA 0.162 4.502 4.340 0.000 0.000 0.233 33 L C -0.086 176.732 176.870 -0.086 0.000 1.173 33 L CA -0.049 54.687 54.840 -0.173 0.000 0.961 33 L CB 0.182 42.081 42.059 -0.268 0.000 1.217 33 L HN 0.236 nan 8.230 nan 0.000 0.478 34 Q N 0.179 119.941 119.800 -0.063 0.000 2.451 34 Q HA -0.220 4.120 4.340 0.000 0.000 0.305 34 Q C -0.199 175.773 176.000 -0.047 0.000 1.345 34 Q CA 0.708 56.486 55.803 -0.041 0.000 0.854 34 Q CB -1.101 27.622 28.738 -0.026 0.000 1.162 34 Q HN 0.236 nan 8.270 nan 0.000 0.440 35 K N 2.112 122.474 120.400 -0.062 0.000 2.185 35 K HA 0.133 4.453 4.320 0.000 0.000 0.269 35 K C -0.105 176.442 176.600 -0.089 0.000 0.987 35 K CA -0.575 55.662 56.287 -0.082 0.000 0.865 35 K CB 0.835 33.278 32.500 -0.096 0.000 1.090 35 K HN 0.115 nan 8.250 nan 0.000 0.450 36 E N 2.729 122.865 120.200 -0.106 0.000 2.493 36 E HA 0.005 4.355 4.350 0.000 0.000 0.255 36 E C -0.638 175.888 176.600 -0.124 0.000 0.999 36 E CA 0.002 56.342 56.400 -0.101 0.000 0.934 36 E CB 0.190 29.825 29.700 -0.110 0.000 0.940 36 E HN 0.066 nan 8.360 nan 0.000 0.473 37 V N 4.574 124.416 119.914 -0.121 0.000 2.448 37 V HA 0.424 4.544 4.120 0.000 0.000 0.295 37 V C 0.325 176.241 176.094 -0.296 0.000 1.025 37 V CA -0.756 61.415 62.300 -0.216 0.000 0.859 37 V CB 1.470 33.130 31.823 -0.271 0.000 0.988 37 V HN 0.587 nan 8.190 nan 0.000 0.431 38 R N 2.963 123.286 120.500 -0.296 0.000 2.919 38 R HA 0.811 5.152 4.340 0.000 0.000 0.260 38 R C -1.558 174.418 176.300 -0.541 0.000 1.067 38 R CA -0.542 55.391 56.100 -0.278 0.000 1.003 38 R CB 2.158 32.478 30.300 0.033 0.000 1.192 38 R HN 0.551 nan 8.270 nan 0.000 0.488 39 F N -0.172 119.819 119.950 0.068 0.000 2.593 39 F HA 0.282 4.809 4.527 0.000 0.000 0.320 39 F C 0.105 175.921 175.800 0.026 0.000 1.060 39 F CA -0.990 57.039 58.000 0.048 0.000 0.940 39 F CB 1.504 40.527 39.000 0.038 0.000 1.268 39 F HN 0.554 nan 8.300 nan 0.000 0.475 40 D N 0.046 120.575 120.400 0.215 0.000 2.466 40 D HA 0.293 4.933 4.640 0.000 0.000 0.262 40 D C 1.288 177.654 176.300 0.110 0.000 1.177 40 D CA -0.572 53.498 54.000 0.117 0.000 1.035 40 D CB 0.497 41.335 40.800 0.064 0.000 1.105 40 D HN 0.599 nan 8.370 nan 0.000 0.551 41 G N -0.948 107.888 108.800 0.060 0.000 2.470 41 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 41 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 41 G C 1.152 176.067 174.900 0.026 0.000 1.121 41 G CA 0.364 45.486 45.100 0.036 0.000 0.766 41 G HN 0.321 nan 8.290 nan 0.000 0.553 42 L N -0.121 121.125 121.223 0.038 0.000 2.567 42 L HA 0.365 4.705 4.340 0.000 0.000 0.225 42 L C 1.992 178.884 176.870 0.037 0.000 1.119 42 L CA 0.871 55.729 54.840 0.031 0.000 0.871 42 L CB 0.205 42.285 42.059 0.034 0.000 1.036 42 L HN 0.341 nan 8.230 nan 0.000 0.459 43 G N -1.407 107.430 108.800 0.063 0.000 2.141 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.231 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.231 43 G C 0.430 175.449 174.900 0.198 0.000 0.984 43 G CA 0.238 45.384 45.100 0.077 0.000 0.660 43 G HN 0.253 nan 8.290 nan 0.000 0.525 44 S N -0.491 115.320 115.700 0.186 0.000 2.560 44 S HA 0.406 4.876 4.470 0.000 0.000 0.284 44 S C 0.727 175.472 174.600 0.242 0.000 1.327 44 S CA -0.086 58.222 58.200 0.179 0.000 1.055 44 S CB 1.965 65.236 63.200 0.119 0.000 0.868 44 S HN 0.697 nan 8.310 nan 0.000 0.506 45 V N 4.516 124.538 119.914 0.181 0.000 2.406 45 V HA 0.278 4.398 4.120 0.000 0.000 0.272 45 V C -0.571 175.549 176.094 0.044 0.000 1.043 45 V CA -0.572 61.783 62.300 0.092 0.000 0.915 45 V CB 0.776 32.661 31.823 0.103 0.000 0.988 45 V HN 0.532 nan 8.190 nan 0.000 0.466 46 L N 7.116 128.330 121.223 -0.016 0.000 2.324 46 L HA 0.557 4.897 4.340 0.000 0.000 0.274 46 L C -0.291 176.685 176.870 0.176 0.000 1.012 46 L CA -0.152 54.779 54.840 0.152 0.000 0.859 46 L CB 1.094 43.249 42.059 0.160 0.000 1.224 46 L HN 0.469 nan 8.230 nan 0.000 0.429 47 I N 3.046 123.694 120.570 0.131 0.000 2.330 47 I HA 0.384 4.554 4.170 0.000 0.000 0.289 47 I C 0.540 176.499 176.117 -0.263 0.000 1.001 47 I CA -0.567 60.697 61.300 -0.059 0.000 1.193 47 I CB 1.196 39.155 38.000 -0.069 0.000 1.345 47 I HN 0.470 nan 8.210 nan 0.000 0.461 48 R N 6.017 126.124 120.500 -0.655 0.000 2.242 48 R HA 0.223 4.563 4.340 0.000 0.000 0.334 48 R C 0.974 176.943 176.300 -0.552 0.000 1.071 48 R CA -0.211 55.212 56.100 -1.129 0.000 0.922 48 R CB 0.660 30.055 30.300 -1.508 0.000 1.023 48 R HN 0.778 nan 8.270 nan 0.000 0.458 49 L N 3.839 124.804 121.223 -0.431 0.000 2.056 49 L HA -0.118 4.223 4.340 0.000 0.000 0.207 49 L C 0.275 177.026 176.870 -0.199 0.000 1.078 49 L CA 1.884 56.587 54.840 -0.228 0.000 0.749 49 L CB -0.109 41.859 42.059 -0.153 0.000 0.901 49 L HN 0.828 nan 8.230 nan 0.000 0.433 50 N N -2.345 116.209 118.700 -0.243 0.000 3.039 50 N HA 0.257 4.997 4.740 0.000 0.000 0.257 50 N C -1.426 173.986 175.510 -0.164 0.000 1.497 50 N CA -0.927 52.025 53.050 -0.163 0.000 0.861 50 N CB 1.352 39.774 38.487 -0.108 0.000 1.479 50 N HN -0.147 nan 8.380 nan 0.000 0.547 51 E N 0.046 120.187 120.200 -0.099 0.000 2.176 51 E HA 0.533 4.883 4.350 0.000 0.000 0.267 51 E C -1.658 174.921 176.600 -0.035 0.000 0.893 51 E CA -0.675 55.688 56.400 -0.063 0.000 0.761 51 E CB 1.945 31.618 29.700 -0.046 0.000 1.133 51 E HN 0.460 nan 8.360 nan 0.000 0.409 52 S N 0.797 116.489 115.700 -0.013 0.000 2.550 52 S HA 0.255 4.725 4.470 0.000 0.000 0.270 52 S C 0.275 174.885 174.600 0.017 0.000 1.145 52 S CA -0.463 57.737 58.200 -0.001 0.000 0.852 52 S CB 1.349 64.547 63.200 -0.002 0.000 1.119 52 S HN 0.550 nan 8.310 nan 0.000 0.465 53 T N 0.763 115.324 114.554 0.012 0.000 3.107 53 T HA 0.354 4.704 4.350 0.000 0.000 0.249 53 T C 1.053 175.762 174.700 0.015 0.000 1.096 53 T CA 0.346 62.456 62.100 0.016 0.000 1.012 53 T CB -0.345 68.529 68.868 0.009 0.000 0.977 53 T HN 0.768 nan 8.240 nan 0.000 0.527 54 G N 2.683 111.491 108.800 0.013 0.000 2.611 54 G HA2 0.498 4.459 3.960 0.000 0.000 0.273 54 G HA3 0.498 4.459 3.960 0.000 0.000 0.273 54 G C -2.454 172.458 174.900 0.020 0.000 1.305 54 G CA -1.426 43.680 45.100 0.010 0.000 1.010 54 G HN 0.233 nan 8.290 nan 0.000 0.509 55 P HA 0.152 nan 4.420 nan 0.000 0.269 55 P C -0.635 176.695 177.300 0.050 0.000 1.209 55 P CA -0.004 63.105 63.100 0.016 0.000 0.776 55 P CB 0.776 32.469 31.700 -0.013 0.000 0.876 56 K N 1.419 121.860 120.400 0.069 0.000 2.312 56 K HA 0.348 4.668 4.320 0.000 0.000 0.287 56 K C -0.028 176.638 176.600 0.109 0.000 1.062 56 K CA -0.486 55.877 56.287 0.128 0.000 0.934 56 K CB 0.559 33.130 32.500 0.118 0.000 1.027 56 K HN 0.228 nan 8.250 nan 0.000 0.478 60 C N 6.067 125.423 119.300 0.095 0.000 2.369 60 C HA 0.950 5.410 4.460 0.000 0.000 0.322 60 C C 0.320 175.373 174.990 0.104 0.000 1.258 60 C CA 0.190 59.268 59.018 0.100 0.000 1.487 60 C CB 0.605 28.406 27.740 0.102 0.000 2.165 60 C HN 0.955 nan 8.230 nan 0.000 0.483 61 A N 3.979 126.858 122.820 0.099 0.000 2.386 61 A HA 0.884 5.204 4.320 0.000 0.000 0.308 61 A C -0.722 176.940 177.584 0.130 0.000 1.128 61 A CA -0.491 51.597 52.037 0.085 0.000 0.789 61 A CB 0.915 19.938 19.000 0.038 0.000 1.325 61 A HN 1.140 nan 8.150 nan 0.000 0.437 65 E N -0.508 119.757 120.200 0.108 0.000 2.281 65 E HA 0.589 4.939 4.350 0.000 0.000 0.262 65 E C 0.060 176.657 176.600 -0.006 0.000 0.933 65 E CA -1.153 55.302 56.400 0.091 0.000 0.809 65 E CB 2.267 32.027 29.700 0.100 0.000 1.242 65 E HN 0.445 nan 8.360 nan 0.000 0.418 66 V N -0.874 118.995 119.914 -0.074 0.000 2.811 66 V HA 0.712 4.832 4.120 0.000 0.000 0.302 66 V C 0.388 176.359 176.094 -0.205 0.000 1.063 66 V CA 0.792 62.971 62.300 -0.202 0.000 1.088 66 V CB 0.327 31.945 31.823 -0.341 0.000 0.982 66 V HN 0.955 nan 8.190 nan 0.000 0.485 67 G N 2.721 111.261 108.800 -0.432 0.000 2.529 67 G HA2 0.653 4.613 3.960 0.000 0.000 0.238 67 G HA3 0.653 4.613 3.960 0.000 0.000 0.238 67 G C -1.542 172.740 174.900 -1.029 0.000 1.207 67 G CA -0.591 44.128 45.100 -0.634 0.000 0.928 67 G HN 0.748 nan 8.290 nan 0.000 0.495 71 R N 1.787 122.295 120.500 0.014 0.000 2.164 71 R HA 0.495 4.835 4.340 0.000 0.000 0.198 71 R C 0.576 176.889 176.300 0.023 0.000 1.028 71 R CA 1.065 57.177 56.100 0.019 0.000 1.083 71 R CB 0.811 31.124 30.300 0.022 0.000 1.026 71 R HN 0.696 nan 8.270 nan 0.000 0.514 72 S N -0.695 115.019 115.700 0.024 0.000 2.552 72 S HA 0.492 4.962 4.470 0.000 0.000 0.272 72 S C -1.842 172.786 174.600 0.047 0.000 1.150 72 S CA -0.735 57.492 58.200 0.044 0.000 0.849 72 S CB 1.319 64.546 63.200 0.044 0.000 1.113 72 S HN 0.111 nan 8.310 nan 0.000 0.458 73 I N 3.273 123.902 120.570 0.099 0.000 2.418 73 I HA 0.410 4.580 4.170 0.000 0.000 0.287 73 I C 0.454 176.707 176.117 0.225 0.000 1.008 73 I CA -0.182 61.181 61.300 0.104 0.000 1.104 73 I CB 2.006 39.986 38.000 -0.034 0.000 1.264 73 I HN 0.642 nan 8.210 nan 0.000 0.438 74 S N 5.647 121.432 115.700 0.142 0.000 2.632 74 S HA 0.342 4.812 4.470 0.000 0.000 0.267 74 S C 1.319 176.020 174.600 0.168 0.000 1.276 74 S CA -0.578 57.695 58.200 0.120 0.000 0.998 74 S CB 0.834 64.069 63.200 0.057 0.000 0.953 74 S HN 0.762 nan 8.310 nan 0.000 0.547 75 R N 0.232 120.785 120.500 0.088 0.000 2.200 75 R HA -0.068 4.273 4.340 0.000 0.000 0.234 75 R C 0.826 177.174 176.300 0.081 0.000 1.127 75 R CA 1.691 57.836 56.100 0.074 0.000 0.989 75 R CB -0.580 29.723 30.300 0.004 0.000 0.869 75 R HN 0.666 nan 8.270 nan 0.000 0.459 76 E N 0.150 120.386 120.200 0.060 0.000 2.489 76 E HA 0.128 4.478 4.350 0.000 0.000 0.193 76 E C 0.812 177.435 176.600 0.039 0.000 1.057 76 E CA 0.711 57.136 56.400 0.041 0.000 0.866 76 E CB 0.701 30.414 29.700 0.023 0.000 0.916 76 E HN 0.613 nan 8.360 nan 0.000 0.500 77 G N 0.318 109.153 108.800 0.058 0.000 2.143 77 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 77 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 77 G C 0.354 175.256 174.900 0.003 0.000 0.991 77 G CA 0.019 45.133 45.100 0.024 0.000 0.689 77 G HN 0.502 nan 8.290 nan 0.000 0.522 78 A N -0.268 122.559 122.820 0.012 0.000 2.440 78 A HA 0.679 4.999 4.320 0.000 0.000 0.251 78 A C 0.465 178.045 177.584 -0.007 0.000 1.089 78 A CA 0.100 52.135 52.037 -0.004 0.000 0.779 78 A CB 0.325 19.325 19.000 -0.000 0.000 1.022 78 A HN 0.832 nan 8.150 nan 0.000 0.492 79 I N 2.947 123.500 120.570 -0.028 0.000 2.388 79 I HA 0.139 4.310 4.170 0.000 0.000 0.281 79 I C -0.733 175.363 176.117 -0.036 0.000 1.046 79 I CA -0.580 60.700 61.300 -0.034 0.000 1.187 79 I CB 0.941 38.911 38.000 -0.051 0.000 1.351 79 I HN 0.522 nan 8.210 nan 0.000 0.472 80 D N 6.068 126.459 120.400 -0.016 0.000 2.458 80 D HA 0.205 4.846 4.640 0.000 0.000 0.243 80 D C 0.010 176.302 176.300 -0.013 0.000 1.146 80 D CA 0.373 54.365 54.000 -0.013 0.000 0.877 80 D CB 1.430 42.233 40.800 0.005 0.000 1.176 80 D HN 0.270 nan 8.370 nan 0.000 0.461 81 V N -0.009 119.894 119.914 -0.019 0.000 3.001 81 V HA 0.678 4.798 4.120 0.000 0.000 0.314 81 V C -0.593 175.537 176.094 0.059 0.000 1.099 81 V CA -1.011 61.296 62.300 0.011 0.000 0.989 81 V CB 2.000 33.807 31.823 -0.026 0.000 1.040 81 V HN 0.343 nan 8.190 nan 0.000 0.434 82 L N 2.949 124.233 121.223 0.101 0.000 2.342 82 L HA 0.655 4.995 4.340 0.000 0.000 0.271 82 L C -2.372 174.606 176.870 0.180 0.000 1.008 82 L CA -1.954 52.957 54.840 0.119 0.000 0.818 82 L CB 2.857 44.952 42.059 0.060 0.000 1.296 82 L HN 0.535 nan 8.230 nan 0.000 0.427 83 P HA 0.108 nan 4.420 nan 0.000 0.271 83 P C -0.985 176.247 177.300 -0.114 0.000 1.218 83 P CA -0.206 62.873 63.100 -0.035 0.000 0.780 83 P CB 1.381 33.069 31.700 -0.021 0.000 0.901 84 V N 2.654 122.425 119.914 -0.239 0.000 2.376 84 V HA 0.627 4.748 4.120 0.000 0.000 0.287 84 V C 0.673 176.643 176.094 -0.206 0.000 1.015 84 V CA 0.455 62.654 62.300 -0.167 0.000 0.834 84 V CB 0.352 32.094 31.823 -0.136 0.000 1.001 84 V HN 1.137 nan 8.190 nan 0.000 0.428 85 G N 5.038 113.747 108.800 -0.152 0.000 2.796 85 G HA2 -0.203 3.757 3.960 0.000 0.000 0.571 85 G HA3 -0.203 3.757 3.960 0.000 0.000 0.571 85 G C -0.413 174.387 174.900 -0.165 0.000 1.370 85 G CA -0.441 44.558 45.100 -0.169 0.000 0.856 85 G HN 0.790 nan 8.290 nan 0.000 0.538 86 N N 0.047 118.660 118.700 -0.145 0.000 2.807 86 N HA 0.379 5.119 4.740 0.000 0.000 0.259 86 N C 0.288 175.784 175.510 -0.023 0.000 1.149 86 N CA -0.401 52.630 53.050 -0.032 0.000 1.042 86 N CB 1.101 39.645 38.487 0.094 0.000 1.367 86 N HN 0.556 nan 8.380 nan 0.000 0.516 87 V N 2.350 122.225 119.914 -0.065 0.000 2.572 87 V HA 0.060 4.181 4.120 0.000 0.000 0.291 87 V C 1.335 177.505 176.094 0.126 0.000 1.039 87 V CA -0.383 61.935 62.300 0.030 0.000 1.055 87 V CB 0.250 32.047 31.823 -0.042 0.000 0.969 87 V HN 0.603 nan 8.190 nan 0.000 0.482 91 A N 0.060 122.948 122.820 0.112 0.000 2.574 91 A HA 0.492 4.812 4.320 0.000 0.000 0.283 91 A C 1.007 178.789 177.584 0.330 0.000 1.270 91 A CA 0.055 52.195 52.037 0.171 0.000 0.945 91 A CB -0.269 18.812 19.000 0.137 0.000 1.127 91 A HN 0.299 nan 8.150 nan 0.000 0.522 92 R N -0.269 120.362 120.500 0.218 0.000 2.577 92 R HA 0.227 4.567 4.340 0.000 0.000 0.344 92 R C -0.562 175.777 176.300 0.065 0.000 1.037 92 R CA 0.121 56.330 56.100 0.181 0.000 1.102 92 R CB 0.572 30.983 30.300 0.184 0.000 1.313 92 R HN 0.463 nan 8.270 nan 0.000 0.561 93 Q N 0.828 120.668 119.800 0.066 0.000 2.304 93 Q HA 0.336 4.676 4.340 0.000 0.000 0.270 93 Q C -0.561 175.453 176.000 0.023 0.000 1.035 93 Q CA -0.642 55.176 55.803 0.026 0.000 0.781 93 Q CB 2.494 31.246 28.738 0.023 0.000 1.261 93 Q HN 0.129 nan 8.270 nan 0.000 0.444 94 L N 2.203 123.427 121.223 0.002 0.000 3.762 94 L HA -0.266 4.074 4.340 0.000 0.000 0.460 94 L C -0.743 176.140 176.870 0.021 0.000 1.255 94 L CA 0.568 55.409 54.840 0.002 0.000 0.783 94 L CB -1.263 40.797 42.059 0.001 0.000 1.600 94 L HN 0.638 nan 8.230 nan 0.000 0.862 95 Q N 0.230 120.049 119.800 0.032 0.000 2.333 95 Q HA 0.457 4.797 4.340 0.000 0.000 0.265 95 Q C -2.211 173.830 176.000 0.068 0.000 0.989 95 Q CA -1.971 53.891 55.803 0.097 0.000 0.842 95 Q CB 1.781 30.660 28.738 0.236 0.000 1.262 95 Q HN 0.008 nan 8.270 nan 0.000 0.451 96 P HA -0.009 nan 4.420 nan 0.000 0.263 96 P C -0.558 176.795 177.300 0.088 0.000 1.195 96 P CA 0.146 63.282 63.100 0.061 0.000 0.762 96 P CB 0.628 32.364 31.700 0.060 0.000 0.799 97 V N 1.447 121.371 119.914 0.017 0.000 3.167 97 V HA 0.834 4.954 4.120 0.000 0.000 0.310 97 V C -0.819 175.270 176.094 -0.008 0.000 1.207 97 V CA -1.284 61.009 62.300 -0.011 0.000 1.059 97 V CB 2.607 34.352 31.823 -0.129 0.000 1.079 97 V HN 0.549 nan 8.190 nan 0.000 0.446 98 R N 0.855 121.352 120.500 -0.005 0.000 2.725 98 R HA 0.807 5.147 4.340 0.000 0.000 0.277 98 R C -1.592 174.703 176.300 -0.010 0.000 0.987 98 R CA -0.879 55.218 56.100 -0.004 0.000 0.901 98 R CB 2.227 32.536 30.300 0.015 0.000 1.207 98 R HN 0.720 nan 8.270 nan 0.000 0.463 99 I N 1.914 122.475 120.570 -0.015 0.000 2.359 99 I HA 0.269 4.439 4.170 0.000 0.000 0.294 99 I C -0.321 175.791 176.117 -0.008 0.000 0.987 99 I CA -0.847 60.444 61.300 -0.015 0.000 1.225 99 I CB 2.256 40.239 38.000 -0.027 0.000 1.366 99 I HN 0.618 nan 8.210 nan 0.000 0.466 100 T N 3.821 118.374 114.554 -0.003 0.000 2.749 100 T HA 0.313 4.663 4.350 0.000 0.000 0.287 100 T C 0.400 175.096 174.700 -0.006 0.000 0.970 100 T CA -0.668 61.431 62.100 -0.001 0.000 0.980 100 T CB 1.055 69.927 68.868 0.006 0.000 0.924 100 T HN 0.746 nan 8.240 nan 0.000 0.456 101 T N 1.169 115.717 114.554 -0.009 0.000 2.788 101 T HA 0.321 4.671 4.350 0.000 0.000 0.280 101 T C 1.446 176.141 174.700 -0.010 0.000 0.984 101 T CA -0.829 61.263 62.100 -0.013 0.000 0.972 101 T CB 0.869 69.726 68.868 -0.018 0.000 1.039 101 T HN 0.494 nan 8.240 nan 0.000 0.530 102 R N 0.223 120.717 120.500 -0.011 0.000 2.152 102 R HA -0.046 4.294 4.340 0.000 0.000 0.232 102 R C 1.873 178.168 176.300 -0.008 0.000 1.117 102 R CA 1.508 57.603 56.100 -0.009 0.000 0.981 102 R CB -0.295 29.999 30.300 -0.010 0.000 0.870 102 R HN 0.724 nan 8.270 nan 0.000 0.451 103 E N 0.616 120.811 120.200 -0.009 0.000 2.502 103 E HA -0.038 4.312 4.350 0.000 0.000 0.194 103 E C -0.167 176.431 176.600 -0.004 0.000 1.062 103 E CA 0.115 56.511 56.400 -0.007 0.000 0.867 103 E CB 0.166 29.861 29.700 -0.008 0.000 0.888 103 E HN 0.084 nan 8.360 nan 0.000 0.510 104 E N -1.426 118.772 120.200 -0.003 0.000 3.070 104 E HA -0.214 4.136 4.350 0.000 0.000 0.285 104 E C -0.580 176.021 176.600 0.001 0.000 0.972 104 E CA 0.573 56.973 56.400 0.000 0.000 0.915 104 E CB -2.693 27.009 29.700 0.002 0.000 1.466 104 E HN 0.322 nan 8.360 nan 0.000 0.432 105 C N 0.861 120.160 119.300 -0.003 0.000 2.539 105 C HA 0.415 4.875 4.460 0.000 0.000 0.392 105 C C 1.057 176.046 174.990 -0.002 0.000 1.269 105 C CA -0.385 58.632 59.018 -0.002 0.000 2.250 105 C CB 0.505 28.241 27.740 -0.006 0.000 2.584 105 C HN 0.097 nan 8.230 nan 0.000 0.589 106 K N 2.188 122.588 120.400 0.001 0.000 2.394 106 K HA 0.611 4.931 4.320 0.000 0.000 0.260 106 K C -1.321 175.278 176.600 -0.001 0.000 0.967 106 K CA -0.170 56.118 56.287 0.003 0.000 0.855 106 K CB 1.211 33.718 32.500 0.011 0.000 1.101 106 K HN 0.470 nan 8.250 nan 0.000 0.433 107 I N 5.531 126.096 120.570 -0.007 0.000 2.355 107 I HA 0.259 4.429 4.170 0.000 0.000 0.288 107 I C -2.113 173.996 176.117 -0.012 0.000 0.999 107 I CA -2.283 59.010 61.300 -0.012 0.000 1.163 107 I CB 1.391 39.378 38.000 -0.021 0.000 1.316 107 I HN 0.406 nan 8.210 nan 0.000 0.454 108 P HA 0.456 nan 4.420 nan 0.000 0.274 108 P C -0.234 177.055 177.300 -0.018 0.000 1.237 108 P CA -0.160 62.936 63.100 -0.007 0.000 0.793 108 P CB 1.435 33.136 31.700 0.001 0.000 0.977 109 G N 0.322 109.108 108.800 -0.023 0.000 2.559 109 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 109 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 109 G C -2.324 172.552 174.900 -0.040 0.000 1.424 109 G CA -0.566 44.512 45.100 -0.036 0.000 0.786 109 G HN 0.529 nan 8.290 nan 0.000 0.485 110 L N 0.479 121.673 121.223 -0.048 0.000 2.305 110 L HA 0.737 5.077 4.340 0.000 0.000 0.284 110 L C -0.428 176.390 176.870 -0.087 0.000 1.013 110 L CA -0.808 54.002 54.840 -0.050 0.000 0.819 110 L CB 1.455 43.495 42.059 -0.032 0.000 1.227 110 L HN 0.580 nan 8.230 nan 0.000 0.417 111 L N 4.507 125.656 121.223 -0.122 0.000 2.326 111 L HA 0.549 4.889 4.340 0.000 0.000 0.278 111 L C -1.012 175.781 176.870 -0.129 0.000 1.092 111 L CA 0.171 54.894 54.840 -0.196 0.000 0.810 111 L CB 1.087 42.922 42.059 -0.373 0.000 1.153 111 L HN 0.725 nan 8.230 nan 0.000 0.439 112 D N 2.517 122.844 120.400 -0.121 0.000 2.753 112 D HA 0.707 5.347 4.640 0.000 0.000 0.224 112 D C -0.826 175.432 176.300 -0.070 0.000 1.213 112 D CA -0.091 53.865 54.000 -0.072 0.000 0.833 112 D CB 2.223 42.996 40.800 -0.045 0.000 1.607 112 D HN 0.689 nan 8.370 nan 0.000 0.463 113 G N 0.757 109.534 108.800 -0.038 0.000 2.630 113 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 113 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 113 G C -1.181 173.715 174.900 -0.006 0.000 1.285 113 G CA -0.678 44.410 45.100 -0.021 0.000 0.958 113 G HN 0.377 nan 8.290 nan 0.000 0.479 114 D N 0.247 120.647 120.400 -0.000 0.000 2.295 114 D HA 0.283 4.923 4.640 0.000 0.000 0.248 114 D C 0.280 176.587 176.300 0.011 0.000 1.154 114 D CA 0.018 54.020 54.000 0.004 0.000 0.857 114 D CB 1.490 42.292 40.800 0.003 0.000 1.117 114 D HN 0.228 nan 8.370 nan 0.000 0.468 115 R N 2.543 123.050 120.500 0.011 0.000 2.221 115 R HA 0.184 4.524 4.340 0.000 0.000 0.327 115 R C -0.546 175.760 176.300 0.011 0.000 1.033 115 R CA -0.364 55.744 56.100 0.014 0.000 0.887 115 R CB 0.497 30.805 30.300 0.014 0.000 1.057 115 R HN 0.408 nan 8.270 nan 0.000 0.455 116 Q N 3.173 122.981 119.800 0.012 0.000 2.381 116 Q HA 0.214 4.554 4.340 0.000 0.000 0.263 116 Q C 0.537 176.544 176.000 0.011 0.000 1.030 116 Q CA 0.038 55.847 55.803 0.010 0.000 0.772 116 Q CB 2.062 30.806 28.738 0.010 0.000 1.232 116 Q HN 1.043 nan 8.270 nan 0.000 0.476 117 G N 3.879 112.685 108.800 0.009 0.000 2.698 117 G HA2 -0.461 3.499 3.960 0.000 0.000 0.337 117 G HA3 -0.461 3.499 3.960 0.000 0.000 0.337 117 G C 0.897 175.803 174.900 0.010 0.000 1.196 117 G CA 0.791 45.896 45.100 0.008 0.000 0.965 117 G HN 0.656 nan 8.290 nan 0.000 0.550 118 N N 1.699 120.405 118.700 0.010 0.000 2.300 118 N HA -0.014 4.726 4.740 0.000 0.000 0.179 118 N C -0.169 175.351 175.510 0.017 0.000 1.016 118 N CA 1.247 54.304 53.050 0.012 0.000 0.876 118 N CB -0.061 38.432 38.487 0.009 0.000 0.979 118 N HN 0.579 nan 8.380 nan 0.000 0.432 119 D N 0.346 120.757 120.400 0.019 0.000 2.198 119 D HA 0.264 4.904 4.640 0.000 0.000 0.247 119 D C -0.662 175.655 176.300 0.028 0.000 1.010 119 D CA -0.339 53.676 54.000 0.025 0.000 0.880 119 D CB 2.982 43.796 40.800 0.024 0.000 1.209 119 D HN -0.258 nan 8.370 nan 0.000 0.451 120 V N 1.847 121.784 119.914 0.039 0.000 2.376 120 V HA 0.340 4.460 4.120 0.000 0.000 0.287 120 V C 0.060 176.182 176.094 0.047 0.000 1.015 120 V CA -0.280 62.045 62.300 0.041 0.000 0.834 120 V CB 1.291 33.145 31.823 0.052 0.000 1.001 120 V HN 0.510 nan 8.190 nan 0.000 0.428 121 S N 2.496 118.216 115.700 0.034 0.000 2.874 121 S HA 0.958 5.428 4.470 0.000 0.000 0.318 121 S C 0.312 174.924 174.600 0.021 0.000 1.109 121 S CA -0.036 58.184 58.200 0.035 0.000 0.878 121 S CB 1.667 64.885 63.200 0.030 0.000 1.307 121 S HN 1.782 nan 8.310 nan 0.000 0.592 125 V N 1.471 121.315 119.914 -0.117 0.000 2.532 125 V HA 0.323 4.443 4.120 0.000 0.000 0.295 125 V C -0.505 175.543 176.094 -0.077 0.000 1.041 125 V CA -0.392 61.836 62.300 -0.120 0.000 0.926 125 V CB 1.762 33.505 31.823 -0.132 0.000 0.992 125 V HN 0.602 nan 8.190 nan 0.000 0.457 126 D N 3.467 123.826 120.400 -0.067 0.000 2.425 126 D HA 0.392 5.032 4.640 0.000 0.000 0.240 126 D C 0.341 176.616 176.300 -0.042 0.000 1.080 126 D CA -0.466 53.506 54.000 -0.046 0.000 0.836 126 D CB 1.531 42.308 40.800 -0.038 0.000 1.125 126 D HN 0.537 nan 8.370 nan 0.000 0.525 127 I N 0.676 121.223 120.570 -0.037 0.000 3.914 127 I HA 0.481 4.651 4.170 0.000 0.000 0.333 127 I C 1.113 177.216 176.117 -0.024 0.000 1.449 127 I CA -0.335 60.946 61.300 -0.032 0.000 1.135 127 I CB 0.342 38.321 38.000 -0.036 0.000 1.073 127 I HN 0.483 nan 8.210 nan 0.000 0.401 128 G N 1.393 110.180 108.800 -0.022 0.000 2.179 128 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 128 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 128 G C 0.463 175.355 174.900 -0.014 0.000 0.977 128 G CA 0.014 45.105 45.100 -0.016 0.000 0.641 128 G HN 0.952 nan 8.290 nan 0.000 0.533 129 A N -0.434 122.375 122.820 -0.018 0.000 2.386 129 A HA 0.752 5.072 4.320 0.000 0.000 0.248 129 A C 1.212 178.793 177.584 -0.005 0.000 1.082 129 A CA 0.718 52.746 52.037 -0.015 0.000 0.789 129 A CB 0.322 19.308 19.000 -0.024 0.000 1.025 129 A HN 0.474 nan 8.150 nan 0.000 0.490 130 R N -0.485 120.016 120.500 0.002 0.000 2.419 130 R HA 0.151 4.491 4.340 0.000 0.000 0.235 130 R C -0.109 176.205 176.300 0.022 0.000 0.899 130 R CA 0.918 57.024 56.100 0.009 0.000 1.048 130 R CB 0.574 30.878 30.300 0.007 0.000 1.182 130 R HN 0.869 nan 8.270 nan 0.000 0.544 131 T N -4.300 110.271 114.554 0.029 0.000 2.883 131 T HA 0.133 4.483 4.350 0.000 0.000 0.301 131 T C 0.323 175.073 174.700 0.084 0.000 1.158 131 T CA -0.841 61.296 62.100 0.062 0.000 1.007 131 T CB 1.402 70.306 68.868 0.061 0.000 1.186 131 T HN 0.058 nan 8.240 nan 0.000 0.499 132 Y N 1.538 121.833 120.300 -0.008 0.000 2.102 132 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 132 Y C 1.889 177.785 175.900 -0.007 0.000 1.178 132 Y CA 2.554 60.649 58.100 -0.007 0.000 1.146 132 Y CB -0.408 38.048 38.460 -0.007 0.000 0.968 132 Y HN 0.767 nan 8.280 nan 0.000 0.504 133 D N -0.012 120.474 120.400 0.142 0.000 2.117 133 D HA -0.172 4.468 4.640 0.000 0.000 0.197 133 D C 2.049 178.329 176.300 -0.033 0.000 0.987 133 D CA 1.691 55.722 54.000 0.052 0.000 0.829 133 D CB -0.319 40.533 40.800 0.087 0.000 0.961 133 D HN 0.562 nan 8.370 nan 0.000 0.460 134 E N 0.189 120.378 120.200 -0.019 0.000 2.085 134 E HA -0.102 4.249 4.350 0.000 0.000 0.194 134 E C 0.926 177.484 176.600 -0.069 0.000 0.994 134 E CA 0.431 56.811 56.400 -0.033 0.000 0.801 134 E CB 0.175 29.865 29.700 -0.017 0.000 0.743 134 E HN 0.077 nan 8.360 nan 0.000 0.453 138 A N 0.723 123.512 122.820 -0.052 0.000 2.168 138 A HA 0.373 4.693 4.320 0.000 0.000 0.215 138 A C 1.598 179.157 177.584 -0.042 0.000 1.152 138 A CA 1.656 53.667 52.037 -0.043 0.000 0.716 138 A CB -0.473 18.500 19.000 -0.046 0.000 0.794 138 A HN 0.688 nan 8.150 nan 0.000 0.465 139 G N -1.421 107.348 108.800 -0.051 0.000 2.176 139 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 139 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 139 G C 0.138 175.008 174.900 -0.050 0.000 0.986 139 G CA 0.086 45.160 45.100 -0.044 0.000 0.643 139 G HN 0.443 nan 8.290 nan 0.000 0.522 140 I N 1.755 122.285 120.570 -0.068 0.000 2.496 140 I HA 0.454 4.624 4.170 0.000 0.000 0.285 140 I C 0.667 176.735 176.117 -0.082 0.000 1.080 140 I CA -0.185 61.074 61.300 -0.069 0.000 1.404 140 I CB 0.614 38.568 38.000 -0.076 0.000 1.403 140 I HN -0.001 nan 8.210 nan 0.000 0.539 141 R N 5.774 126.240 120.500 -0.055 0.000 2.771 141 R HA 0.476 4.816 4.340 0.000 0.000 0.274 141 R C -2.726 173.559 176.300 -0.025 0.000 0.987 141 R CA -2.495 53.578 56.100 -0.044 0.000 0.908 141 R CB 1.020 31.303 30.300 -0.028 0.000 1.213 141 R HN 0.166 nan 8.270 nan 0.000 0.468 142 P HA -0.018 nan 4.420 nan 0.000 0.263 142 P C 0.751 178.051 177.300 0.001 0.000 1.175 142 P CA 1.470 64.571 63.100 0.002 0.000 0.761 142 P CB 0.362 32.071 31.700 0.015 0.000 0.794 143 G N 1.813 110.615 108.800 0.003 0.000 2.213 143 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 143 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 143 G C -0.090 174.810 174.900 -0.000 0.000 0.991 143 G CA -0.296 44.805 45.100 0.002 0.000 0.629 143 G HN 0.512 nan 8.290 nan 0.000 0.517 144 D N 1.590 121.988 120.400 -0.004 0.000 2.458 144 D HA 0.376 5.016 4.640 0.000 0.000 0.243 144 D C 1.355 177.657 176.300 0.003 0.000 1.146 144 D CA 0.064 54.062 54.000 -0.005 0.000 0.877 144 D CB 0.483 41.276 40.800 -0.013 0.000 1.176 144 D HN 0.795 nan 8.370 nan 0.000 0.461 145 R N 0.374 120.876 120.500 0.004 0.000 2.594 145 R HA 0.424 4.764 4.340 0.000 0.000 0.272 145 R C -1.005 175.303 176.300 0.014 0.000 1.074 145 R CA -0.525 55.581 56.100 0.009 0.000 1.105 145 R CB 0.492 30.796 30.300 0.005 0.000 1.008 145 R HN 0.093 nan 8.270 nan 0.000 0.472 146 V N 2.416 122.349 119.914 0.032 0.000 2.577 146 V HA 0.411 4.531 4.120 0.000 0.000 0.303 146 V C -0.241 175.879 176.094 0.044 0.000 1.042 146 V CA -0.678 61.647 62.300 0.041 0.000 0.872 146 V CB 1.794 33.657 31.823 0.066 0.000 0.998 146 V HN 1.092 nan 8.190 nan 0.000 0.423 147 T N 0.573 115.126 114.554 -0.001 0.000 2.906 147 T HA 0.748 5.099 4.350 0.000 0.000 0.295 147 T C -0.487 174.190 174.700 -0.040 0.000 1.075 147 T CA -0.667 61.414 62.100 -0.032 0.000 1.005 147 T CB 1.424 70.317 68.868 0.041 0.000 1.136 147 T HN 0.139 nan 8.240 nan 0.000 0.498 148 F N 1.356 121.387 119.950 0.135 0.000 2.602 148 F HA 0.201 4.728 4.527 0.000 0.000 0.367 148 F C 1.400 177.236 175.800 0.060 0.000 1.126 148 F CA -0.113 57.947 58.000 0.100 0.000 1.321 148 F CB 0.350 39.401 39.000 0.084 0.000 1.094 148 F HN 0.629 nan 8.300 nan 0.000 0.594 149 D N 2.011 122.547 120.400 0.226 0.000 3.134 149 D HA 0.070 4.710 4.640 0.000 0.000 0.248 149 D C -0.523 175.845 176.300 0.114 0.000 1.273 149 D CA 0.024 54.101 54.000 0.128 0.000 0.904 149 D CB -0.349 40.502 40.800 0.085 0.000 1.089 149 D HN 0.344 nan 8.370 nan 0.000 0.478 150 T N 0.549 115.180 114.554 0.127 0.000 2.767 150 T HA 0.282 4.633 4.350 0.000 0.000 0.288 150 T C 0.278 175.030 174.700 0.087 0.000 0.963 150 T CA -0.442 61.706 62.100 0.081 0.000 1.019 150 T CB 1.439 70.337 68.868 0.051 0.000 0.923 150 T HN -0.007 nan 8.240 nan 0.000 0.468 151 T N 3.871 118.467 114.554 0.070 0.000 2.817 151 T HA 0.312 4.662 4.350 0.000 0.000 0.293 151 T C -0.011 174.758 174.700 0.115 0.000 0.964 151 T CA -0.456 61.704 62.100 0.100 0.000 1.085 151 T CB 0.069 68.981 68.868 0.073 0.000 0.921 151 T HN 0.472 nan 8.240 nan 0.000 0.502 152 F N 3.682 123.658 119.950 0.044 0.000 2.578 152 F HA 0.216 4.743 4.527 0.000 0.000 0.376 152 F C 0.466 176.300 175.800 0.056 0.000 1.085 152 F CA 0.152 58.192 58.000 0.066 0.000 1.260 152 F CB 0.296 39.360 39.000 0.106 0.000 1.095 152 F HN 0.474 nan 8.300 nan 0.000 0.573 153 Q N 4.469 123.876 119.800 -0.655 0.000 2.359 153 Q HA 0.483 4.823 4.340 0.000 0.000 0.274 153 Q C -1.340 174.332 176.000 -0.548 0.000 1.074 153 Q CA -1.264 54.282 55.803 -0.429 0.000 0.810 153 Q CB 2.718 31.333 28.738 -0.205 0.000 1.342 153 Q HN 0.468 nan 8.270 nan 0.000 0.427 154 V N 2.773 122.520 119.914 -0.278 0.000 2.546 154 V HA 0.229 4.349 4.120 0.000 0.000 0.284 154 V C -0.243 175.787 176.094 -0.107 0.000 1.050 154 V CA -0.376 61.825 62.300 -0.165 0.000 0.981 154 V CB 0.757 32.553 31.823 -0.044 0.000 0.990 154 V HN 0.523 nan 8.190 nan 0.000 0.474 155 L N 6.494 127.673 121.223 -0.073 0.000 2.365 155 L HA 0.643 4.983 4.340 0.000 0.000 0.267 155 L C -2.100 174.754 176.870 -0.027 0.000 1.033 155 L CA -2.218 52.602 54.840 -0.033 0.000 0.802 155 L CB 0.787 42.847 42.059 0.002 0.000 1.267 155 L HN 0.416 nan 8.230 nan 0.000 0.457 156 P HA 0.140 nan 4.420 nan 0.000 0.270 156 P C -0.818 176.441 177.300 -0.067 0.000 1.227 156 P CA 0.155 63.167 63.100 -0.146 0.000 0.788 156 P CB 0.065 31.662 31.700 -0.172 0.000 0.926 157 H N -0.542 118.534 119.070 0.011 0.000 2.791 157 H HA -0.176 4.380 4.556 0.000 0.000 0.302 157 H C -0.288 175.044 175.328 0.007 0.000 1.198 157 H CA 0.514 56.568 56.048 0.010 0.000 1.145 157 H CB -2.691 27.079 29.762 0.013 0.000 1.385 157 H HN 0.341 nan 8.280 nan 0.000 0.409 158 Q N -1.906 117.921 119.800 0.045 0.000 2.463 158 Q HA -0.207 4.133 4.340 0.000 0.000 0.299 158 Q C -0.285 175.738 176.000 0.039 0.000 1.353 158 Q CA 1.494 57.319 55.803 0.036 0.000 0.828 158 Q CB -0.814 27.945 28.738 0.035 0.000 1.157 158 Q HN 0.717 nan 8.270 nan 0.000 0.436 159 R N -0.887 119.637 120.500 0.040 0.000 2.892 159 R HA 0.875 5.215 4.340 0.000 0.000 0.265 159 R C 0.062 176.375 176.300 0.022 0.000 1.025 159 R CA -0.581 55.543 56.100 0.041 0.000 0.982 159 R CB 1.921 32.258 30.300 0.063 0.000 1.185 159 R HN 0.110 nan 8.270 nan 0.000 0.484 163 K N -0.734 119.556 120.400 -0.184 0.000 2.138 163 K HA 0.603 4.923 4.320 0.000 0.000 0.251 163 K C 0.854 177.482 176.600 0.047 0.000 1.015 163 K CA 0.575 56.811 56.287 -0.085 0.000 0.917 163 K CB 1.436 33.984 32.500 0.080 0.000 1.021 163 K HN 2.241 nan 8.250 nan 0.000 0.485 164 A N 0.706 123.589 122.820 0.106 0.000 2.847 164 A HA -0.169 4.152 4.320 0.000 0.000 0.263 164 A C 0.686 178.462 177.584 0.319 0.000 1.391 164 A CA 0.819 52.974 52.037 0.196 0.000 0.866 164 A CB -2.338 16.769 19.000 0.179 0.000 1.057 164 A HN 0.698 nan 8.150 nan 0.000 0.673 165 F N 0.690 120.691 119.950 0.085 0.000 2.202 165 F HA -0.011 4.516 4.527 0.000 0.000 0.301 165 F C 1.418 177.244 175.800 0.043 0.000 1.082 165 F CA 1.469 59.507 58.000 0.063 0.000 1.313 165 F CB -0.388 38.648 39.000 0.060 0.000 1.024 165 F HN 0.530 nan 8.300 nan 0.000 0.495 166 D N 0.446 121.003 120.400 0.262 0.000 2.393 166 D HA 0.050 4.691 4.640 0.000 0.000 0.232 166 D C -0.410 175.955 176.300 0.110 0.000 1.192 166 D CA 0.188 54.293 54.000 0.175 0.000 0.882 166 D CB 0.142 41.101 40.800 0.266 0.000 1.038 166 D HN -0.052 nan 8.370 nan 0.000 0.499 167 D N 2.682 123.008 120.400 -0.124 0.000 2.720 167 D HA 0.110 4.750 4.640 0.000 0.000 0.285 167 D C 1.161 177.401 176.300 -0.100 0.000 1.359 167 D CA -0.229 53.623 54.000 -0.247 0.000 0.818 167 D CB 0.306 40.590 40.800 -0.859 0.000 1.108 167 D HN 0.194 nan 8.370 nan 0.000 0.474 168 R N -0.050 120.463 120.500 0.022 0.000 2.152 168 R HA 0.009 4.349 4.340 0.000 0.000 0.232 168 R C 1.933 178.249 176.300 0.026 0.000 1.117 168 R CA 0.379 56.511 56.100 0.053 0.000 0.981 168 R CB -0.469 29.907 30.300 0.126 0.000 0.870 168 R HN 0.361 nan 8.270 nan 0.000 0.451 169 L N 0.318 121.522 121.223 -0.032 0.000 2.079 169 L HA -0.179 4.161 4.340 0.000 0.000 0.210 169 L C 2.162 179.048 176.870 0.026 0.000 1.081 169 L CA 1.385 56.163 54.840 -0.102 0.000 0.752 169 L CB -0.364 41.586 42.059 -0.181 0.000 0.896 169 L HN 0.113 nan 8.230 nan 0.000 0.433 170 S N -1.464 114.246 115.700 0.017 0.000 2.414 170 S HA -0.113 4.357 4.470 0.000 0.000 0.227 170 S C 2.096 176.722 174.600 0.042 0.000 1.022 170 S CA 0.823 59.043 58.200 0.034 0.000 0.958 170 S CB -0.258 62.949 63.200 0.012 0.000 0.797 170 S HN 0.440 nan 8.310 nan 0.000 0.493 171 C N 0.778 120.097 119.300 0.032 0.000 2.413 171 C HA -0.104 4.356 4.460 0.000 0.000 0.276 171 C C 2.328 177.346 174.990 0.047 0.000 1.248 171 C CA 0.626 59.666 59.018 0.037 0.000 1.742 171 C CB -1.348 26.414 27.740 0.037 0.000 2.017 171 C HN 0.724 nan 8.230 nan 0.000 0.481 172 Y N 1.386 121.657 120.300 -0.049 0.000 2.128 172 Y HA -0.203 4.348 4.550 0.000 0.000 0.284 172 Y C 2.239 178.112 175.900 -0.045 0.000 1.154 172 Y CA 1.637 59.701 58.100 -0.060 0.000 1.149 172 Y CB -0.473 37.931 38.460 -0.093 0.000 0.976 172 Y HN 0.226 nan 8.280 nan 0.000 0.505 173 L N -0.337 120.953 121.223 0.112 0.000 2.083 173 L HA -0.263 4.077 4.340 0.000 0.000 0.209 173 L C 2.437 179.277 176.870 -0.050 0.000 1.083 173 L CA 1.160 56.017 54.840 0.028 0.000 0.752 173 L CB -0.577 41.530 42.059 0.081 0.000 0.899 173 L HN 0.349 nan 8.230 nan 0.000 0.433 174 L N -1.216 119.988 121.223 -0.031 0.000 2.046 174 L HA -0.199 4.141 4.340 0.000 0.000 0.208 174 L C 2.492 179.315 176.870 -0.078 0.000 1.077 174 L CA 0.869 55.690 54.840 -0.032 0.000 0.747 174 L CB -0.531 41.526 42.059 -0.003 0.000 0.896 174 L HN 0.077 nan 8.230 nan 0.000 0.432 175 V N -0.138 119.696 119.914 -0.134 0.000 2.358 175 V HA -0.248 3.873 4.120 0.000 0.000 0.246 175 V C 2.715 178.689 176.094 -0.200 0.000 1.047 175 V CA 2.309 64.509 62.300 -0.167 0.000 1.035 175 V CB -0.852 30.849 31.823 -0.203 0.000 0.658 175 V HN 0.665 nan 8.190 nan 0.000 0.452 176 T N -2.186 112.194 114.554 -0.290 0.000 2.951 176 T HA -0.054 4.296 4.350 0.000 0.000 0.268 176 T C 1.937 176.567 174.700 -0.117 0.000 1.073 176 T CA 0.774 62.727 62.100 -0.245 0.000 1.134 176 T CB -0.183 68.488 68.868 -0.329 0.000 0.884 176 T HN 0.212 nan 8.240 nan 0.000 0.479 177 L N 0.181 121.350 121.223 -0.091 0.000 2.072 177 L HA 0.125 4.465 4.340 0.000 0.000 0.205 177 L C 2.503 179.356 176.870 -0.029 0.000 1.079 177 L CA 1.290 56.105 54.840 -0.043 0.000 0.752 177 L CB -0.959 41.084 42.059 -0.026 0.000 0.906 177 L HN 0.346 nan 8.230 nan 0.000 0.436 178 L N 0.231 121.428 121.223 -0.044 0.000 2.012 178 L HA -0.216 4.124 4.340 0.000 0.000 0.210 178 L C 2.705 179.577 176.870 0.004 0.000 1.073 178 L CA 1.735 56.557 54.840 -0.030 0.000 0.748 178 L CB -0.525 41.499 42.059 -0.059 0.000 0.891 178 L HN 0.118 nan 8.230 nan 0.000 0.431 179 R N -0.639 119.840 120.500 -0.034 0.000 2.081 179 R HA -0.173 4.167 4.340 0.000 0.000 0.235 179 R C 2.317 178.689 176.300 0.119 0.000 1.131 179 R CA 1.624 57.718 56.100 -0.010 0.000 0.960 179 R CB -0.394 29.866 30.300 -0.067 0.000 0.856 179 R HN 0.576 nan 8.270 nan 0.000 0.436 180 E N 0.710 120.939 120.200 0.049 0.000 2.072 180 E HA -0.117 4.234 4.350 0.000 0.000 0.190 180 E C 1.272 177.886 176.600 0.023 0.000 0.982 180 E CA 0.859 57.281 56.400 0.037 0.000 0.803 180 E CB 0.238 29.938 29.700 -0.001 0.000 0.755 180 E HN 0.276 nan 8.360 nan 0.000 0.453 181 L N 0.460 121.695 121.223 0.020 0.000 2.728 181 L HA 0.136 4.477 4.340 0.000 0.000 0.238 181 L C 1.697 178.535 176.870 -0.053 0.000 1.143 181 L CA 0.053 54.873 54.840 -0.033 0.000 0.937 181 L CB -0.136 41.909 42.059 -0.024 0.000 1.225 181 L HN 0.256 nan 8.230 nan 0.000 0.507 182 H N -1.986 117.050 119.070 -0.057 0.000 2.457 182 H HA -0.143 4.414 4.556 0.000 0.000 0.297 182 H C 0.885 176.179 175.328 -0.058 0.000 1.092 182 H CA 1.622 57.631 56.048 -0.064 0.000 1.309 182 H CB -0.108 29.616 29.762 -0.063 0.000 1.382 182 H HN 0.141 nan 8.280 nan 0.000 0.535 183 D N -0.062 119.978 120.400 -0.600 0.000 2.431 183 D HA 0.358 4.998 4.640 0.000 0.000 0.213 183 D C 0.151 176.322 176.300 -0.216 0.000 1.130 183 D CA 0.349 54.112 54.000 -0.395 0.000 0.834 183 D CB 0.426 40.931 40.800 -0.491 0.000 0.985 183 D HN 0.616 nan 8.370 nan 0.000 0.504 184 A N 0.603 123.321 122.820 -0.172 0.000 2.388 184 A HA 0.336 4.656 4.320 0.000 0.000 0.257 184 A C 0.253 177.791 177.584 -0.076 0.000 1.095 184 A CA -0.230 51.743 52.037 -0.106 0.000 0.791 184 A CB 0.423 19.376 19.000 -0.079 0.000 1.029 184 A HN 0.055 nan 8.150 nan 0.000 0.489 185 E N 1.063 121.228 120.200 -0.058 0.000 2.152 185 E HA 0.464 4.814 4.350 0.000 0.000 0.285 185 E C -1.229 175.353 176.600 -0.029 0.000 1.043 185 E CA -0.155 56.220 56.400 -0.042 0.000 0.839 185 E CB 0.387 30.066 29.700 -0.035 0.000 1.069 185 E HN 0.402 nan 8.360 nan 0.000 0.399 186 L N 6.540 127.748 121.223 -0.025 0.000 2.354 186 L HA 0.448 4.788 4.340 0.000 0.000 0.269 186 L C -1.759 175.109 176.870 -0.004 0.000 1.005 186 L CA -2.270 52.563 54.840 -0.012 0.000 0.819 186 L CB 1.633 43.683 42.059 -0.015 0.000 1.311 186 L HN 0.562 nan 8.230 nan 0.000 0.423 187 P HA 0.158 nan 4.420 nan 0.000 0.249 187 P C -0.365 176.940 177.300 0.009 0.000 1.229 187 P CA 0.332 63.436 63.100 0.008 0.000 0.788 187 P CB 0.836 32.545 31.700 0.015 0.000 1.072 188 A N -0.141 122.688 122.820 0.014 0.000 2.454 188 A HA 0.479 4.799 4.320 0.000 0.000 0.302 188 A C -0.789 176.807 177.584 0.021 0.000 1.079 188 A CA -0.716 51.334 52.037 0.023 0.000 0.731 188 A CB 1.373 20.395 19.000 0.035 0.000 1.299 188 A HN -0.028 nan 8.150 nan 0.000 0.413 189 E N 1.274 121.499 120.200 0.043 0.000 2.152 189 E HA 0.466 4.817 4.350 0.000 0.000 0.285 189 E C -1.218 175.428 176.600 0.077 0.000 1.043 189 E CA -0.286 56.137 56.400 0.038 0.000 0.839 189 E CB 0.711 30.465 29.700 0.090 0.000 1.069 189 E HN 0.377 nan 8.360 nan 0.000 0.399 190 V N 5.681 125.581 119.914 -0.023 0.000 2.394 190 V HA 0.248 4.368 4.120 0.000 0.000 0.282 190 V C -0.723 175.309 176.094 -0.104 0.000 1.031 190 V CA -0.565 61.742 62.300 0.011 0.000 0.881 190 V CB 0.490 32.308 31.823 -0.008 0.000 0.982 190 V HN 0.655 nan 8.190 nan 0.000 0.451 191 W N 5.094 126.396 121.300 0.002 0.000 2.475 191 W HA 0.675 5.335 4.660 0.000 0.000 0.317 191 W C -0.461 176.059 176.519 0.002 0.000 1.046 191 W CA -0.517 56.825 57.345 -0.004 0.000 1.215 191 W CB 1.310 30.767 29.460 -0.004 0.000 1.335 191 W HN 0.341 nan 8.180 nan 0.000 0.471 192 L N 4.684 126.005 121.223 0.162 0.000 2.264 192 L HA 0.581 4.921 4.340 0.000 0.000 0.289 192 L C -0.326 176.625 176.870 0.135 0.000 1.044 192 L CA -0.977 53.929 54.840 0.109 0.000 0.807 192 L CB 0.577 42.656 42.059 0.034 0.000 1.192 192 L HN 0.045 nan 8.230 nan 0.000 0.425 193 V N 2.805 122.795 119.914 0.127 0.000 2.487 193 V HA 0.604 4.725 4.120 0.000 0.000 0.298 193 V C 0.071 176.224 176.094 0.098 0.000 1.028 193 V CA -0.532 61.840 62.300 0.119 0.000 0.860 193 V CB 1.802 33.695 31.823 0.116 0.000 0.991 193 V HN 0.818 nan 8.190 nan 0.000 0.427 194 A N 3.853 126.730 122.820 0.095 0.000 2.277 194 A HA 0.733 5.053 4.320 0.000 0.000 0.318 194 A C 0.327 177.980 177.584 0.115 0.000 1.339 194 A CA -0.362 51.734 52.037 0.099 0.000 0.875 194 A CB 0.608 19.659 19.000 0.086 0.000 1.158 194 A HN 0.971 nan 8.150 nan 0.000 0.514 195 S N 1.990 117.766 115.700 0.127 0.000 2.632 195 S HA 0.627 5.097 4.470 0.000 0.000 0.271 195 S C 0.396 175.072 174.600 0.126 0.000 1.260 195 S CA -0.228 58.044 58.200 0.120 0.000 1.010 195 S CB 1.415 64.681 63.200 0.109 0.000 0.965 195 S HN 0.968 nan 8.310 nan 0.000 0.534 196 S N 1.119 116.878 115.700 0.098 0.000 2.586 196 S HA 0.455 4.925 4.470 0.000 0.000 0.274 196 S C 0.204 174.839 174.600 0.057 0.000 1.281 196 S CA -0.042 58.207 58.200 0.081 0.000 1.035 196 S CB -0.301 62.938 63.200 0.066 0.000 0.962 196 S HN 1.475 nan 8.310 nan 0.000 0.512 197 S N 1.544 117.271 115.700 0.046 0.000 3.682 197 S HA -0.169 4.301 4.470 0.000 0.000 0.354 197 S C 0.702 175.280 174.600 -0.037 0.000 1.034 197 S CA 1.194 59.398 58.200 0.006 0.000 1.084 197 S CB -1.908 61.294 63.200 0.004 0.000 0.903 197 S HN 0.954 nan 8.310 nan 0.000 0.470 198 E N 1.249 121.392 120.200 -0.095 0.000 2.230 198 E HA -0.031 4.319 4.350 0.000 0.000 0.192 198 E C 1.558 178.015 176.600 -0.238 0.000 0.987 198 E CA 0.869 57.144 56.400 -0.209 0.000 0.841 198 E CB 0.003 29.458 29.700 -0.408 0.000 0.783 198 E HN 0.477 nan 8.360 nan 0.000 0.481 199 E N 0.378 120.445 120.200 -0.222 0.000 2.347 199 E HA -0.069 4.281 4.350 0.000 0.000 0.196 199 E C 1.813 178.351 176.600 -0.104 0.000 1.008 199 E CA 1.225 57.526 56.400 -0.163 0.000 0.852 199 E CB 0.541 30.157 29.700 -0.140 0.000 0.783 199 E HN 0.481 nan 8.360 nan 0.000 0.505 200 V N -3.965 115.901 119.914 -0.080 0.000 3.621 200 V HA 0.512 4.632 4.120 0.000 0.000 0.285 200 V C 0.905 176.977 176.094 -0.036 0.000 1.346 200 V CA 0.446 62.714 62.300 -0.053 0.000 1.104 200 V CB 0.350 32.148 31.823 -0.043 0.000 0.913 200 V HN 0.153 nan 8.190 nan 0.000 0.432 201 G N 1.369 110.145 108.800 -0.040 0.000 2.403 201 G HA2 0.101 4.061 3.960 0.000 0.000 0.223 201 G HA3 0.101 4.061 3.960 0.000 0.000 0.223 201 G C -0.497 174.391 174.900 -0.019 0.000 1.287 201 G CA -0.398 44.689 45.100 -0.021 0.000 0.982 201 G HN 0.884 nan 8.290 nan 0.000 0.471 202 L N -0.361 120.859 121.223 -0.004 0.000 3.001 202 L HA 0.564 4.905 4.340 0.000 0.000 0.234 202 L C 1.543 178.416 176.870 0.004 0.000 1.321 202 L CA -0.670 54.173 54.840 0.005 0.000 1.138 202 L CB -0.107 41.961 42.059 0.015 0.000 1.503 202 L HN 0.451 nan 8.230 nan 0.000 0.487 203 R N 0.784 121.282 120.500 -0.002 0.000 2.029 203 R HA 0.172 4.512 4.340 0.000 0.000 0.210 203 R C 2.111 178.419 176.300 0.013 0.000 1.272 203 R CA 0.966 57.067 56.100 0.003 0.000 0.998 203 R CB -0.965 29.333 30.300 -0.002 0.000 0.823 203 R HN 0.492 nan 8.270 nan 0.000 0.481 204 G N 0.637 109.450 108.800 0.022 0.000 2.450 204 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 204 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 204 G C 1.516 176.439 174.900 0.040 0.000 1.130 204 G CA 0.959 46.082 45.100 0.037 0.000 0.760 204 G HN 0.478 nan 8.290 nan 0.000 0.557 205 G N 0.158 108.982 108.800 0.040 0.000 2.514 205 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 205 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 205 G C 1.637 176.555 174.900 0.030 0.000 1.198 205 G CA 1.260 46.387 45.100 0.046 0.000 0.780 205 G HN 0.486 nan 8.290 nan 0.000 0.565 206 Q N -0.172 119.640 119.800 0.020 0.000 2.029 206 Q HA -0.213 4.127 4.340 0.000 0.000 0.209 206 Q C 2.986 178.985 176.000 -0.002 0.000 0.999 206 Q CA 2.829 58.636 55.803 0.006 0.000 0.857 206 Q CB -0.380 28.359 28.738 0.001 0.000 0.926 206 Q HN 0.656 nan 8.270 nan 0.000 0.415 207 T N -1.965 112.591 114.554 0.003 0.000 2.777 207 T HA -0.014 4.336 4.350 0.000 0.000 0.266 207 T C 1.876 176.571 174.700 -0.008 0.000 1.040 207 T CA 1.127 63.227 62.100 -0.001 0.000 1.141 207 T CB -0.457 68.416 68.868 0.009 0.000 0.868 207 T HN 0.342 nan 8.240 nan 0.000 0.444 208 A N 1.812 124.635 122.820 0.004 0.000 1.902 208 A HA -0.039 4.282 4.320 0.000 0.000 0.217 208 A C 2.641 180.197 177.584 -0.045 0.000 1.181 208 A CA 2.139 54.172 52.037 -0.007 0.000 0.623 208 A CB -1.532 17.485 19.000 0.027 0.000 0.818 208 A HN 0.564 nan 8.150 nan 0.000 0.443 209 T N -0.223 114.314 114.554 -0.028 0.000 2.746 209 T HA -0.152 4.199 4.350 0.000 0.000 0.267 209 T C 2.028 176.684 174.700 -0.073 0.000 1.039 209 T CA 1.525 63.599 62.100 -0.044 0.000 1.142 209 T CB -0.253 68.608 68.868 -0.012 0.000 0.866 209 T HN 0.503 nan 8.240 nan 0.000 0.444 210 R N 0.912 121.377 120.500 -0.059 0.000 2.096 210 R HA 0.040 4.380 4.340 0.000 0.000 0.235 210 R C 2.832 179.073 176.300 -0.098 0.000 1.127 210 R CA 1.268 57.328 56.100 -0.066 0.000 0.968 210 R CB -0.462 29.811 30.300 -0.045 0.000 0.861 210 R HN 0.381 nan 8.270 nan 0.000 0.440 211 A N 0.456 123.211 122.820 -0.109 0.000 1.930 211 A HA -0.082 4.238 4.320 0.000 0.000 0.217 211 A C 2.258 179.673 177.584 -0.282 0.000 1.175 211 A CA 1.224 53.171 52.037 -0.151 0.000 0.627 211 A CB -0.177 18.755 19.000 -0.115 0.000 0.815 211 A HN 0.116 nan 8.150 nan 0.000 0.443 212 V N -1.131 118.581 119.914 -0.336 0.000 2.500 212 V HA -0.019 4.101 4.120 0.000 0.000 0.243 212 V C 1.057 176.923 176.094 -0.380 0.000 1.039 212 V CA 1.143 63.104 62.300 -0.565 0.000 1.053 212 V CB -0.672 30.818 31.823 -0.554 0.000 0.695 212 V HN 0.567 nan 8.190 nan 0.000 0.463 213 S N 0.753 116.324 115.700 -0.214 0.000 3.667 213 S HA -0.096 4.374 4.470 0.000 0.000 0.405 213 S C -1.997 172.542 174.600 -0.102 0.000 0.913 213 S CA 0.193 58.315 58.200 -0.130 0.000 1.288 213 S CB -1.109 62.024 63.200 -0.112 0.000 0.905 213 S HN 0.579 nan 8.310 nan 0.000 0.550 214 P HA 0.341 nan 4.420 nan 0.000 0.276 214 P C 0.371 177.669 177.300 -0.004 0.000 1.252 214 P CA -0.337 62.747 63.100 -0.027 0.000 0.802 214 P CB 0.660 32.361 31.700 0.002 0.000 1.035 215 D N -0.599 119.808 120.400 0.011 0.000 2.305 215 D HA 0.086 4.726 4.640 0.000 0.000 0.206 215 D C 0.296 176.601 176.300 0.009 0.000 0.974 215 D CA 1.004 55.008 54.000 0.006 0.000 0.871 215 D CB 0.483 41.282 40.800 -0.002 0.000 0.947 215 D HN 0.105 nan 8.370 nan 0.000 0.516 216 V N 0.083 120.010 119.914 0.022 0.000 2.969 216 V HA 0.658 4.778 4.120 0.000 0.000 0.304 216 V C -1.074 175.052 176.094 0.053 0.000 1.192 216 V CA -1.146 61.171 62.300 0.029 0.000 0.962 216 V CB 2.236 34.065 31.823 0.010 0.000 1.045 216 V HN 0.055 nan 8.190 nan 0.000 0.428 217 A N 4.299 127.157 122.820 0.064 0.000 2.398 217 A HA 0.932 5.252 4.320 0.000 0.000 0.301 217 A C -1.190 176.442 177.584 0.081 0.000 1.041 217 A CA -0.454 51.628 52.037 0.075 0.000 0.711 217 A CB 1.257 20.300 19.000 0.072 0.000 1.240 217 A HN 0.759 nan 8.150 nan 0.000 0.420 218 I N 2.641 123.263 120.570 0.087 0.000 2.355 218 I HA 0.345 4.515 4.170 0.000 0.000 0.288 218 I C -0.622 175.545 176.117 0.084 0.000 0.999 218 I CA -0.827 60.523 61.300 0.084 0.000 1.163 218 I CB 1.814 39.867 38.000 0.088 0.000 1.316 218 I HN 0.311 nan 8.210 nan 0.000 0.454 219 V N 7.610 127.574 119.914 0.083 0.000 2.383 219 V HA 0.342 4.462 4.120 0.000 0.000 0.275 219 V C 0.160 176.313 176.094 0.099 0.000 1.036 219 V CA -0.504 61.854 62.300 0.097 0.000 0.889 219 V CB 1.464 33.349 31.823 0.104 0.000 0.985 219 V HN 0.471 nan 8.190 nan 0.000 0.459 220 L N 5.176 126.460 121.223 0.102 0.000 2.264 220 L HA 0.658 4.999 4.340 0.000 0.000 0.289 220 L C -0.388 176.552 176.870 0.117 0.000 1.044 220 L CA 0.020 54.917 54.840 0.094 0.000 0.807 220 L CB 1.210 43.312 42.059 0.071 0.000 1.192 220 L HN 0.589 nan 8.230 nan 0.000 0.425 221 D N 0.817 121.299 120.400 0.136 0.000 2.615 221 D HA 0.532 5.172 4.640 0.000 0.000 0.267 221 D C -1.056 175.340 176.300 0.161 0.000 1.236 221 D CA -0.173 53.928 54.000 0.170 0.000 0.839 221 D CB 2.602 43.553 40.800 0.252 0.000 1.380 221 D HN 0.339 nan 8.370 nan 0.000 0.433 222 T N -0.115 114.530 114.554 0.151 0.000 2.926 222 T HA 0.944 5.295 4.350 0.000 0.000 0.289 222 T C -0.828 173.916 174.700 0.073 0.000 1.054 222 T CA -0.557 61.615 62.100 0.121 0.000 1.015 222 T CB 1.692 70.619 68.868 0.099 0.000 1.167 222 T HN 0.547 nan 8.240 nan 0.000 0.526 223 A N 0.296 123.137 122.820 0.034 0.000 2.610 223 A HA 0.754 5.074 4.320 0.000 0.000 0.291 223 A C -0.802 176.761 177.584 -0.034 0.000 1.086 223 A CA -0.903 51.069 52.037 -0.109 0.000 0.677 223 A CB 0.588 19.385 19.000 -0.338 0.000 1.278 223 A HN 1.382 nan 8.150 nan 0.000 0.414 224 C N -1.447 117.807 119.300 -0.077 0.000 2.779 224 C HA 0.880 5.340 4.460 0.000 0.000 0.314 224 C C -0.324 174.707 174.990 0.068 0.000 1.231 224 C CA -0.963 58.046 59.018 -0.015 0.000 1.652 224 C CB 1.026 28.710 27.740 -0.093 0.000 2.198 224 C HN 0.970 nan 8.230 nan 0.000 0.483 225 W N 2.090 123.324 121.300 -0.110 0.000 2.316 225 W HA 0.454 5.114 4.660 0.000 0.000 0.311 225 W C 0.905 177.367 176.519 -0.095 0.000 1.217 225 W CA 0.139 57.439 57.345 -0.074 0.000 1.199 225 W CB 1.757 31.192 29.460 -0.042 0.000 1.202 225 W HN 1.139 nan 8.180 nan 0.000 0.528 226 A N 5.084 127.574 122.820 -0.551 0.000 1.917 226 A HA -0.217 4.104 4.320 0.000 0.000 0.219 226 A C 1.009 178.424 177.584 -0.281 0.000 1.182 226 A CA 1.417 53.207 52.037 -0.411 0.000 0.633 226 A CB -0.281 18.437 19.000 -0.471 0.000 0.819 226 A HN 0.546 nan 8.150 nan 0.000 0.448 227 K N 0.651 120.845 120.400 -0.342 0.000 2.183 227 K HA 0.191 4.511 4.320 0.000 0.000 0.272 227 K C 0.619 177.305 176.600 0.142 0.000 1.113 227 K CA -0.062 56.208 56.287 -0.030 0.000 0.949 227 K CB 0.399 32.933 32.500 0.056 0.000 1.365 227 K HN 0.432 nan 8.250 nan 0.000 0.420 228 N N 1.699 120.396 118.700 -0.004 0.000 2.104 228 N HA -0.153 4.587 4.740 0.000 0.000 0.190 228 N C 0.168 175.547 175.510 -0.219 0.000 1.024 228 N CA 1.609 54.540 53.050 -0.199 0.000 0.853 228 N CB 0.089 38.302 38.487 -0.457 0.000 1.008 228 N HN 0.458 nan 8.380 nan 0.000 0.424 229 F N -0.683 119.304 119.950 0.062 0.000 2.660 229 F HA 0.217 4.744 4.527 0.000 0.000 0.302 229 F C 0.188 175.792 175.800 -0.326 0.000 1.103 229 F CA -0.562 57.345 58.000 -0.155 0.000 1.340 229 F CB 0.083 38.965 39.000 -0.198 0.000 1.048 229 F HN -0.051 nan 8.300 nan 0.000 0.551 230 D N 0.078 120.546 120.400 0.113 0.000 2.374 230 D HA -0.045 4.595 4.640 0.000 0.000 0.240 230 D C 0.096 176.512 176.300 0.193 0.000 1.229 230 D CA 0.057 54.127 54.000 0.117 0.000 0.895 230 D CB 0.146 41.096 40.800 0.250 0.000 1.046 230 D HN 0.100 nan 8.370 nan 0.000 0.498 231 Y N 2.187 122.495 120.300 0.013 0.000 2.532 231 Y HA 0.334 4.885 4.550 0.000 0.000 0.283 231 Y C 1.616 177.452 175.900 -0.106 0.000 1.181 231 Y CA -0.836 57.228 58.100 -0.060 0.000 1.256 231 Y CB -0.308 38.139 38.460 -0.022 0.000 1.112 231 Y HN 0.333 nan 8.280 nan 0.000 0.521 232 G N 0.078 108.897 108.800 0.033 0.000 2.631 232 G HA2 0.258 4.218 3.960 0.000 0.000 0.271 232 G HA3 0.258 4.218 3.960 0.000 0.000 0.271 232 G C 1.190 176.001 174.900 -0.150 0.000 1.302 232 G CA 0.143 45.222 45.100 -0.035 0.000 1.002 232 G HN 0.337 nan 8.290 nan 0.000 0.519 233 A N -0.746 121.991 122.820 -0.137 0.000 2.067 233 A HA 0.258 4.578 4.320 0.000 0.000 0.219 233 A C 2.556 179.929 177.584 -0.351 0.000 1.158 233 A CA 2.066 53.978 52.037 -0.208 0.000 0.661 233 A CB -0.487 18.463 19.000 -0.084 0.000 0.801 233 A HN 1.192 nan 8.150 nan 0.000 0.452 234 A N -0.130 122.533 122.820 -0.261 0.000 2.067 234 A HA -0.019 4.301 4.320 0.000 0.000 0.217 234 A C 1.182 178.275 177.584 -0.818 0.000 1.156 234 A CA 0.728 52.608 52.037 -0.262 0.000 0.683 234 A CB -0.374 18.636 19.000 0.017 0.000 0.808 234 A HN 0.445 nan 8.150 nan 0.000 0.455 235 N N 0.925 119.035 118.700 -0.983 0.000 2.439 235 N HA 0.038 4.778 4.740 0.000 0.000 0.243 235 N C -0.257 174.717 175.510 -0.894 0.000 1.088 235 N CA -0.041 52.207 53.050 -1.337 0.000 0.940 235 N CB -0.140 37.772 38.487 -0.958 0.000 1.180 235 N HN 0.394 nan 8.380 nan 0.000 0.505 236 H N 3.337 122.085 119.070 -0.536 0.000 2.524 236 H HA 0.237 4.793 4.556 0.000 0.000 0.299 236 H C -0.004 175.247 175.328 -0.128 0.000 1.074 236 H CA 0.055 55.957 56.048 -0.243 0.000 1.115 236 H CB 0.686 30.351 29.762 -0.161 0.000 1.522 236 H HN 0.450 nan 8.280 nan 0.000 0.543 237 R N 0.986 121.436 120.500 -0.083 0.000 2.734 237 R HA 0.168 4.508 4.340 0.000 0.000 0.395 237 R C -0.360 175.914 176.300 -0.043 0.000 1.096 237 R CA -0.180 55.932 56.100 0.020 0.000 1.071 237 R CB 0.941 31.329 30.300 0.147 0.000 1.348 237 R HN 0.209 nan 8.270 nan 0.000 0.600 238 Q N 1.959 121.690 119.800 -0.115 0.000 2.294 238 Q HA 0.280 4.621 4.340 0.000 0.000 0.257 238 Q C 0.330 176.248 176.000 -0.137 0.000 0.955 238 Q CA -0.457 55.247 55.803 -0.165 0.000 0.936 238 Q CB 1.690 30.276 28.738 -0.254 0.000 1.188 238 Q HN 0.401 nan 8.270 nan 0.000 0.420 239 I N -0.778 119.716 120.570 -0.128 0.000 2.710 239 I HA 0.280 4.450 4.170 0.000 0.000 0.286 239 I C 0.988 177.035 176.117 -0.116 0.000 1.181 239 I CA 0.653 61.898 61.300 -0.091 0.000 1.430 239 I CB 0.188 38.154 38.000 -0.058 0.000 1.367 239 I HN 0.858 nan 8.210 nan 0.000 0.577 240 G N 4.540 113.292 108.800 -0.081 0.000 2.195 240 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 240 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 240 G C 0.492 175.341 174.900 -0.086 0.000 0.984 240 G CA 0.329 45.381 45.100 -0.080 0.000 0.633 240 G HN 0.699 nan 8.290 nan 0.000 0.525 241 N N 1.378 120.021 118.700 -0.095 0.000 2.268 241 N HA 0.481 5.221 4.740 0.000 0.000 0.204 241 N C 1.043 176.520 175.510 -0.056 0.000 1.124 241 N CA 1.749 54.748 53.050 -0.086 0.000 0.838 241 N CB 0.449 38.868 38.487 -0.113 0.000 0.994 241 N HN 1.678 nan 8.380 nan 0.000 0.489 242 G N 0.303 109.076 108.800 -0.045 0.000 2.662 242 G HA2 -0.163 3.798 3.960 0.000 0.000 0.686 242 G HA3 -0.163 3.798 3.960 0.000 0.000 0.686 242 G C -2.870 172.018 174.900 -0.020 0.000 1.271 242 G CA -1.190 43.892 45.100 -0.031 0.000 0.816 242 G HN -0.043 nan 8.290 nan 0.000 0.608 246 V N 6.578 126.421 119.914 -0.118 0.000 2.372 246 V HA 0.141 4.261 4.120 0.000 0.000 0.261 246 V C 1.241 177.203 176.094 -0.220 0.000 1.055 246 V CA -0.323 61.824 62.300 -0.255 0.000 0.930 246 V CB 0.957 32.538 31.823 -0.402 0.000 1.031 246 V HN 0.748 nan 8.190 nan 0.000 0.479 247 L N 4.136 125.234 121.223 -0.209 0.000 2.156 247 L HA 0.071 4.411 4.340 0.000 0.000 0.208 247 L C 1.134 177.906 176.870 -0.163 0.000 1.095 247 L CA 1.282 56.030 54.840 -0.153 0.000 0.770 247 L CB -0.437 41.544 42.059 -0.130 0.000 0.914 247 L HN 0.938 nan 8.230 nan 0.000 0.439 248 S N -2.006 113.557 115.700 -0.227 0.000 2.552 248 S HA 0.632 5.102 4.470 0.000 0.000 0.272 248 S C -1.202 173.242 174.600 -0.260 0.000 1.150 248 S CA -0.808 57.278 58.200 -0.190 0.000 0.849 248 S CB 2.301 65.440 63.200 -0.102 0.000 1.113 248 S HN 0.179 nan 8.310 nan 0.000 0.458 249 D N 0.452 120.768 120.400 -0.141 0.000 2.867 249 D HA 0.520 5.160 4.640 0.000 0.000 0.308 249 D C 0.478 176.811 176.300 0.054 0.000 1.202 249 D CA -0.819 53.181 54.000 -0.000 0.000 1.035 249 D CB 0.333 41.187 40.800 0.090 0.000 1.427 249 D HN 0.395 nan 8.370 nan 0.000 0.570 250 K N -0.687 119.780 120.400 0.112 0.000 2.217 250 K HA 0.025 4.345 4.320 0.000 0.000 0.202 250 K C 1.679 178.321 176.600 0.070 0.000 1.051 250 K CA 1.629 57.966 56.287 0.083 0.000 0.952 250 K CB -0.153 32.401 32.500 0.089 0.000 0.736 250 K HN 0.414 nan 8.250 nan 0.000 0.453 251 S N -0.984 114.763 115.700 0.078 0.000 2.492 251 S HA 0.147 4.617 4.470 0.000 0.000 0.218 251 S C 0.193 174.838 174.600 0.074 0.000 1.016 251 S CA -0.412 57.843 58.200 0.092 0.000 0.916 251 S CB 0.145 63.410 63.200 0.107 0.000 0.791 251 S HN 0.119 nan 8.310 nan 0.000 0.513 252 L N 1.393 122.597 121.223 -0.032 0.000 2.493 252 L HA 0.579 4.920 4.340 0.000 0.000 0.265 252 L C -1.924 174.847 176.870 -0.165 0.000 0.954 252 L CA -0.763 53.950 54.840 -0.210 0.000 0.844 252 L CB 1.941 43.813 42.059 -0.311 0.000 1.302 252 L HN 0.077 nan 8.230 nan 0.000 0.405 253 I N 4.844 125.316 120.570 -0.164 0.000 2.328 253 I HA 0.490 4.660 4.170 0.000 0.000 0.287 253 I C 0.800 176.845 176.117 -0.120 0.000 1.012 253 I CA -0.508 60.725 61.300 -0.111 0.000 1.195 253 I CB 0.985 38.953 38.000 -0.055 0.000 1.350 253 I HN 0.831 nan 8.210 nan 0.000 0.464 254 A N 9.381 132.133 122.820 -0.112 0.000 2.520 254 A HA 0.387 4.707 4.320 0.000 0.000 0.235 254 A C -2.211 175.356 177.584 -0.029 0.000 1.065 254 A CA -0.579 51.410 52.037 -0.079 0.000 0.764 254 A CB -0.665 18.294 19.000 -0.069 0.000 1.002 254 A HN 0.495 nan 8.150 nan 0.000 0.502 255 P HA 0.248 nan 4.420 nan 0.000 0.276 255 P C -2.127 175.193 177.300 0.034 0.000 1.243 255 P CA -1.416 61.710 63.100 0.042 0.000 0.768 255 P CB 0.474 32.215 31.700 0.067 0.000 0.856 256 P HA -0.172 nan 4.420 nan 0.000 0.216 256 P C 1.273 178.594 177.300 0.034 0.000 1.150 256 P CA 1.693 64.809 63.100 0.027 0.000 0.843 256 P CB 0.035 31.752 31.700 0.028 0.000 0.787 257 K N -1.112 119.304 120.400 0.026 0.000 2.057 257 K HA -0.126 4.194 4.320 0.000 0.000 0.207 257 K C 1.940 178.577 176.600 0.062 0.000 1.049 257 K CA 1.011 57.307 56.287 0.015 0.000 0.931 257 K CB -0.741 31.726 32.500 -0.056 0.000 0.714 257 K HN 0.077 nan 8.250 nan 0.000 0.440 258 L N 1.147 122.407 121.223 0.062 0.000 2.044 258 L HA -0.137 4.203 4.340 0.000 0.000 0.205 258 L C 2.447 179.415 176.870 0.163 0.000 1.075 258 L CA 2.108 57.023 54.840 0.124 0.000 0.747 258 L CB -0.990 41.118 42.059 0.081 0.000 0.903 258 L HN 0.288 nan 8.230 nan 0.000 0.435 259 T N -2.764 111.841 114.554 0.086 0.000 2.746 259 T HA -0.148 4.202 4.350 0.000 0.000 0.267 259 T C 1.930 176.664 174.700 0.056 0.000 1.039 259 T CA 1.192 63.324 62.100 0.053 0.000 1.142 259 T CB -0.930 67.944 68.868 0.009 0.000 0.866 259 T HN 0.331 nan 8.240 nan 0.000 0.444 260 A N 0.519 123.381 122.820 0.070 0.000 1.908 260 A HA -0.019 4.301 4.320 0.000 0.000 0.218 260 A C 2.069 179.715 177.584 0.104 0.000 1.181 260 A CA 1.621 53.697 52.037 0.065 0.000 0.627 260 A CB -1.469 17.568 19.000 0.062 0.000 0.818 260 A HN 0.782 nan 8.150 nan 0.000 0.445 261 W N 0.593 121.879 121.300 -0.024 0.000 2.355 261 W HA -0.148 4.512 4.660 0.000 0.000 0.309 261 W C 1.794 178.302 176.519 -0.018 0.000 1.206 261 W CA 1.834 59.166 57.345 -0.022 0.000 1.284 261 W CB -0.378 29.067 29.460 -0.024 0.000 1.145 261 W HN 0.293 nan 8.180 nan 0.000 0.502 262 I N 0.646 121.162 120.570 -0.091 0.000 2.226 262 I HA -0.322 3.849 4.170 0.000 0.000 0.245 262 I C 2.281 178.250 176.117 -0.247 0.000 1.100 262 I CA 1.919 63.045 61.300 -0.289 0.000 1.374 262 I CB -0.629 37.328 38.000 -0.071 0.000 1.057 262 I HN 0.051 nan 8.210 nan 0.000 0.413 263 E N 0.219 120.341 120.200 -0.131 0.000 2.085 263 E HA -0.261 4.089 4.350 0.000 0.000 0.194 263 E C 2.198 178.716 176.600 -0.137 0.000 0.994 263 E CA 2.169 58.504 56.400 -0.107 0.000 0.801 263 E CB -0.194 29.472 29.700 -0.057 0.000 0.743 263 E HN 0.624 nan 8.360 nan 0.000 0.453 264 T N -1.328 113.128 114.554 -0.163 0.000 2.821 264 T HA -0.090 4.260 4.350 0.000 0.000 0.267 264 T C 2.063 176.626 174.700 -0.228 0.000 1.046 264 T CA 1.051 63.056 62.100 -0.157 0.000 1.139 264 T CB -0.440 68.365 68.868 -0.104 0.000 0.871 264 T HN -0.032 nan 8.240 nan 0.000 0.454 265 V N 2.195 121.872 119.914 -0.395 0.000 2.358 265 V HA -0.015 4.105 4.120 0.000 0.000 0.246 265 V C 3.301 179.250 176.094 -0.242 0.000 1.047 265 V CA 1.587 63.650 62.300 -0.394 0.000 1.035 265 V CB -1.449 29.979 31.823 -0.659 0.000 0.658 265 V HN 0.699 nan 8.190 nan 0.000 0.452 266 A N 0.057 122.748 122.820 -0.215 0.000 1.902 266 A HA -0.094 4.226 4.320 0.000 0.000 0.217 266 A C 2.413 179.935 177.584 -0.104 0.000 1.181 266 A CA 2.026 53.979 52.037 -0.139 0.000 0.623 266 A CB -0.764 18.166 19.000 -0.117 0.000 0.818 266 A HN 0.561 nan 8.150 nan 0.000 0.443 267 A N -0.514 122.245 122.820 -0.101 0.000 1.930 267 A HA -0.162 4.158 4.320 0.000 0.000 0.217 267 A C 2.017 179.560 177.584 -0.069 0.000 1.175 267 A CA 1.715 53.708 52.037 -0.074 0.000 0.627 267 A CB -0.495 18.466 19.000 -0.065 0.000 0.815 267 A HN 0.670 nan 8.150 nan 0.000 0.443 268 E N 0.152 120.302 120.200 -0.084 0.000 2.077 268 E HA -0.169 4.181 4.350 0.000 0.000 0.193 268 E C 1.755 178.319 176.600 -0.061 0.000 0.989 268 E CA 1.563 57.921 56.400 -0.070 0.000 0.800 268 E CB -0.212 29.439 29.700 -0.080 0.000 0.746 268 E HN 0.811 nan 8.360 nan 0.000 0.452 269 I N -3.911 116.617 120.570 -0.071 0.000 3.793 269 I HA 0.375 4.545 4.170 0.000 0.000 0.315 269 I C 1.095 177.184 176.117 -0.047 0.000 1.275 269 I CA 0.535 61.801 61.300 -0.057 0.000 1.214 269 I CB 0.492 38.454 38.000 -0.063 0.000 1.018 269 I HN 0.157 nan 8.210 nan 0.000 0.439 270 G N 1.811 110.582 108.800 -0.049 0.000 2.160 270 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 270 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 270 G C -0.033 174.843 174.900 -0.040 0.000 1.022 270 G CA 0.135 45.211 45.100 -0.040 0.000 0.741 270 G HN 0.305 nan 8.290 nan 0.000 0.508 271 V N 2.625 122.510 119.914 -0.048 0.000 2.364 271 V HA 0.473 4.593 4.120 0.000 0.000 0.272 271 V C -1.192 174.875 176.094 -0.045 0.000 1.036 271 V CA -1.372 60.901 62.300 -0.045 0.000 0.880 271 V CB 1.539 33.334 31.823 -0.048 0.000 0.991 271 V HN 0.284 nan 8.190 nan 0.000 0.460 272 P HA 0.400 nan 4.420 nan 0.000 0.278 272 P C -1.002 176.278 177.300 -0.034 0.000 1.238 272 P CA -0.291 62.787 63.100 -0.036 0.000 0.794 272 P CB 1.285 32.964 31.700 -0.035 0.000 0.955 273 L N 2.078 123.283 121.223 -0.031 0.000 2.354 273 L HA 0.408 4.749 4.340 0.000 0.000 0.269 273 L C 0.422 177.285 176.870 -0.011 0.000 1.005 273 L CA -0.759 54.066 54.840 -0.025 0.000 0.819 273 L CB 2.094 44.132 42.059 -0.035 0.000 1.311 273 L HN 0.282 nan 8.230 nan 0.000 0.423 274 Q N 2.039 121.841 119.800 0.002 0.000 2.325 274 Q HA 0.589 4.929 4.340 0.000 0.000 0.262 274 Q C -0.576 175.430 176.000 0.010 0.000 0.968 274 Q CA -0.619 55.206 55.803 0.037 0.000 0.877 274 Q CB 2.349 31.116 28.738 0.048 0.000 1.253 274 Q HN 0.674 nan 8.270 nan 0.000 0.448 275 A N 2.942 125.742 122.820 -0.034 0.000 2.269 275 A HA 0.411 4.731 4.320 0.000 0.000 0.302 275 A C -0.844 176.607 177.584 -0.221 0.000 1.266 275 A CA -0.251 51.714 52.037 -0.120 0.000 0.894 275 A CB 0.496 19.414 19.000 -0.136 0.000 1.147 275 A HN 0.722 nan 8.150 nan 0.000 0.537 279 S N 0.045 115.889 115.700 0.240 0.000 2.470 279 S HA 0.071 4.542 4.470 0.000 0.000 0.222 279 S C 0.837 175.494 174.600 0.095 0.000 1.024 279 S CA 0.715 58.995 58.200 0.133 0.000 0.931 279 S CB 0.343 63.601 63.200 0.097 0.000 0.791 279 S HN 0.563 nan 8.310 nan 0.000 0.513 280 N N 1.802 120.552 118.700 0.084 0.000 2.765 280 N HA 0.280 5.020 4.740 0.000 0.000 0.230 280 N C 1.020 176.565 175.510 0.057 0.000 1.022 280 N CA 0.878 53.952 53.050 0.039 0.000 1.106 280 N CB -1.206 37.271 38.487 -0.016 0.000 1.527 280 N HN 0.440 nan 8.380 nan 0.000 0.507 281 G N -0.499 108.321 108.800 0.033 0.000 2.594 281 G HA2 0.461 4.421 3.960 0.000 0.000 0.243 281 G HA3 0.461 4.421 3.960 0.000 0.000 0.243 281 G C 0.152 175.145 174.900 0.155 0.000 1.229 281 G CA 0.133 45.253 45.100 0.033 0.000 0.843 281 G HN 0.306 nan 8.290 nan 0.000 0.578 282 G N -1.060 107.819 108.800 0.132 0.000 2.568 282 G HA2 0.765 4.725 3.960 0.000 0.000 0.313 282 G HA3 0.765 4.725 3.960 0.000 0.000 0.313 282 G C -0.213 174.791 174.900 0.173 0.000 1.227 282 G CA 0.164 45.361 45.100 0.161 0.000 0.979 282 G HN 1.055 nan 8.290 nan 0.000 0.486 283 T N -2.919 111.737 114.554 0.170 0.000 2.804 283 T HA 0.364 4.714 4.350 0.000 0.000 0.290 283 T C 0.450 175.218 174.700 0.114 0.000 1.099 283 T CA -0.374 61.825 62.100 0.165 0.000 1.011 283 T CB 1.831 70.835 68.868 0.227 0.000 1.291 283 T HN 0.271 nan 8.240 nan 0.000 0.523 284 D N 0.227 120.696 120.400 0.115 0.000 2.271 284 D HA -0.063 4.577 4.640 0.000 0.000 0.207 284 D C 2.100 178.467 176.300 0.112 0.000 0.983 284 D CA 1.793 55.855 54.000 0.103 0.000 0.878 284 D CB -0.684 40.198 40.800 0.137 0.000 0.920 284 D HN 0.764 nan 8.370 nan 0.000 0.479 285 G N 0.140 109.008 108.800 0.113 0.000 2.440 285 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 285 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 285 G C 1.649 176.649 174.900 0.166 0.000 1.154 285 G CA 1.100 46.256 45.100 0.094 0.000 0.767 285 G HN 0.412 nan 8.290 nan 0.000 0.552 286 G N 1.019 109.922 108.800 0.172 0.000 2.404 286 G HA2 0.074 4.034 3.960 0.000 0.000 0.215 286 G HA3 0.074 4.034 3.960 0.000 0.000 0.215 286 G C 2.078 177.137 174.900 0.265 0.000 1.174 286 G CA 1.537 46.809 45.100 0.288 0.000 0.780 286 G HN 0.636 nan 8.290 nan 0.000 0.537 287 A N 0.502 123.404 122.820 0.136 0.000 1.877 287 A HA 0.031 4.351 4.320 0.000 0.000 0.216 287 A C 2.726 180.340 177.584 0.051 0.000 1.186 287 A CA 2.717 54.791 52.037 0.062 0.000 0.620 287 A CB -0.891 18.136 19.000 0.045 0.000 0.822 287 A HN 0.976 nan 8.150 nan 0.000 0.443 288 V N -1.050 118.928 119.914 0.106 0.000 2.453 288 V HA -0.207 3.913 4.120 0.000 0.000 0.247 288 V C 2.374 178.521 176.094 0.087 0.000 1.048 288 V CA 2.211 64.560 62.300 0.082 0.000 1.049 288 V CB -1.348 30.526 31.823 0.085 0.000 0.672 288 V HN 0.845 nan 8.190 nan 0.000 0.457 289 H N -0.112 118.972 119.070 0.022 0.000 2.521 289 H HA 0.034 4.590 4.556 0.000 0.000 0.286 289 H C 1.605 176.942 175.328 0.014 0.000 1.034 289 H CA 1.291 57.352 56.048 0.021 0.000 1.278 289 H CB -0.193 29.584 29.762 0.026 0.000 1.386 289 H HN 0.454 nan 8.280 nan 0.000 0.567 290 L N 2.010 122.938 121.223 -0.493 0.000 2.592 290 L HA 0.154 4.494 4.340 0.000 0.000 0.227 290 L C 0.421 177.192 176.870 -0.166 0.000 1.127 290 L CA 0.317 54.923 54.840 -0.389 0.000 0.884 290 L CB -0.539 41.296 42.059 -0.374 0.000 1.065 290 L HN 0.103 nan 8.230 nan 0.000 0.457 291 T N 0.049 114.541 114.554 -0.103 0.000 2.901 291 T HA 0.432 4.783 4.350 0.000 0.000 0.301 291 T C 1.164 175.834 174.700 -0.050 0.000 1.012 291 T CA 0.652 62.717 62.100 -0.058 0.000 1.135 291 T CB 0.845 69.692 68.868 -0.034 0.000 0.936 291 T HN 0.576 nan 8.240 nan 0.000 0.539 292 G N 3.617 112.390 108.800 -0.044 0.000 2.651 292 G HA2 -0.370 3.591 3.960 0.000 0.000 0.315 292 G HA3 -0.370 3.591 3.960 0.000 0.000 0.315 292 G C 1.112 175.990 174.900 -0.037 0.000 1.258 292 G CA 0.854 45.932 45.100 -0.037 0.000 1.002 292 G HN 1.177 nan 8.290 nan 0.000 0.551 293 T N -0.678 113.860 114.554 -0.026 0.000 3.188 293 T HA 0.551 4.901 4.350 0.000 0.000 0.250 293 T C 1.312 176.002 174.700 -0.017 0.000 1.077 293 T CA 1.155 63.241 62.100 -0.023 0.000 0.967 293 T CB -0.022 68.839 68.868 -0.012 0.000 1.006 293 T HN 2.667 nan 8.240 nan 0.000 0.552 294 G N 0.159 108.947 108.800 -0.020 0.000 2.885 294 G HA2 0.196 4.157 3.960 0.000 0.000 0.685 294 G HA3 0.196 4.157 3.960 0.000 0.000 0.685 294 G C -1.177 173.745 174.900 0.036 0.000 1.216 294 G CA -0.706 44.392 45.100 -0.003 0.000 0.790 294 G HN 0.631 nan 8.290 nan 0.000 0.631 295 V N 3.692 123.644 119.914 0.062 0.000 2.483 295 V HA 0.536 4.657 4.120 0.000 0.000 0.297 295 V C -2.017 174.148 176.094 0.117 0.000 1.027 295 V CA -1.660 60.685 62.300 0.075 0.000 0.855 295 V CB 2.261 34.120 31.823 0.060 0.000 0.995 295 V HN 0.667 nan 8.190 nan 0.000 0.424 296 P HA 0.200 nan 4.420 nan 0.000 0.262 296 P C -0.352 176.995 177.300 0.078 0.000 1.199 296 P CA 0.643 63.797 63.100 0.090 0.000 0.763 296 P CB 0.229 31.959 31.700 0.050 0.000 0.790 297 T N 3.927 118.525 114.554 0.074 0.000 2.952 297 T HA 0.645 4.995 4.350 0.000 0.000 0.305 297 T C -0.534 174.177 174.700 0.020 0.000 1.064 297 T CA -0.498 61.638 62.100 0.060 0.000 1.008 297 T CB 0.901 69.822 68.868 0.089 0.000 1.078 297 T HN 0.158 nan 8.240 nan 0.000 0.459 298 L N 0.425 121.666 121.223 0.031 0.000 2.341 298 L HA 1.015 5.356 4.340 0.000 0.000 0.254 298 L C -0.708 176.173 176.870 0.019 0.000 1.040 298 L CA -1.082 53.761 54.840 0.004 0.000 0.837 298 L CB 0.536 42.597 42.059 0.004 0.000 1.425 298 L HN 0.401 nan 8.230 nan 0.000 0.414 302 P HA 0.514 nan 4.420 nan 0.000 0.275 302 P C 0.143 177.468 177.300 0.042 0.000 1.227 302 P CA 0.021 63.134 63.100 0.022 0.000 0.781 302 P CB 1.371 33.064 31.700 -0.011 0.000 0.906 303 A N 2.870 125.711 122.820 0.035 0.000 2.386 303 A HA 0.557 4.877 4.320 0.000 0.000 0.248 303 A C 0.626 178.231 177.584 0.035 0.000 1.082 303 A CA 0.132 52.194 52.037 0.042 0.000 0.789 303 A CB -0.349 18.665 19.000 0.023 0.000 1.025 303 A HN 0.681 nan 8.150 nan 0.000 0.490 304 T N -0.392 114.187 114.554 0.041 0.000 2.916 304 T HA 0.706 5.056 4.350 0.000 0.000 0.292 304 T C -0.354 174.327 174.700 -0.032 0.000 1.064 304 T CA -0.953 61.179 62.100 0.053 0.000 1.011 304 T CB 1.183 70.126 68.868 0.125 0.000 1.152 304 T HN 0.663 nan 8.240 nan 0.000 0.510 305 R N 1.401 121.850 120.500 -0.086 0.000 2.407 305 R HA 0.549 4.889 4.340 0.000 0.000 0.303 305 R C -0.208 175.887 176.300 -0.341 0.000 0.981 305 R CA -0.690 55.205 56.100 -0.342 0.000 0.905 305 R CB 0.454 30.471 30.300 -0.472 0.000 1.099 305 R HN 0.861 nan 8.270 nan 0.000 0.459 306 H N -0.536 118.489 119.070 -0.076 0.000 4.187 306 H HA -0.155 4.401 4.556 0.000 0.000 0.212 306 H C -0.000 175.276 175.328 -0.087 0.000 0.768 306 H CA 0.609 56.601 56.048 -0.094 0.000 1.046 306 H CB -1.025 28.670 29.762 -0.110 0.000 1.414 306 H HN 0.963 nan 8.280 nan 0.000 0.310 307 G N -1.435 107.382 108.800 0.027 0.000 2.402 307 G HA2 0.371 4.331 3.960 0.000 0.000 0.301 307 G HA3 0.371 4.331 3.960 0.000 0.000 0.301 307 G C -0.864 174.069 174.900 0.056 0.000 1.615 307 G CA 0.022 45.115 45.100 -0.011 0.000 0.889 307 G HN 1.140 nan 8.290 nan 0.000 0.647 308 H N -1.740 117.324 119.070 -0.010 0.000 2.770 308 H HA -0.238 4.319 4.556 0.000 0.000 0.309 308 H C 0.880 176.183 175.328 -0.041 0.000 1.206 308 H CA 1.120 57.174 56.048 0.010 0.000 1.147 308 H CB -1.667 28.103 29.762 0.014 0.000 1.422 308 H HN 1.530 nan 8.280 nan 0.000 0.420 309 C N -4.310 114.925 119.300 -0.107 0.000 3.292 309 C HA 0.796 5.256 4.460 0.000 0.000 0.369 309 C C 1.931 176.332 174.990 -0.981 0.000 1.664 309 C CA -0.173 58.530 59.018 -0.525 0.000 1.204 309 C CB 0.916 28.485 27.740 -0.286 0.000 1.978 309 C HN 0.309 nan 8.230 nan 0.000 0.435 310 A N 0.545 122.665 122.820 -1.167 0.000 1.978 310 A HA 0.455 4.775 4.320 0.000 0.000 0.220 310 A C 1.092 178.440 177.584 -0.393 0.000 1.170 310 A CA 2.168 53.691 52.037 -0.857 0.000 0.636 310 A CB -0.747 17.988 19.000 -0.443 0.000 0.810 310 A HN 2.438 nan 8.150 nan 0.000 0.448 311 A N -1.791 120.820 122.820 -0.349 0.000 2.566 311 A HA 0.636 4.956 4.320 0.000 0.000 0.297 311 A C -0.368 177.056 177.584 -0.266 0.000 1.059 311 A CA -0.161 51.689 52.037 -0.312 0.000 0.691 311 A CB 0.914 19.755 19.000 -0.265 0.000 1.282 311 A HN 0.230 nan 8.150 nan 0.000 0.401 312 S N 0.279 115.750 115.700 -0.382 0.000 2.664 312 S HA 0.818 5.288 4.470 0.000 0.000 0.304 312 S C -0.520 173.956 174.600 -0.207 0.000 1.099 312 S CA -0.433 57.651 58.200 -0.194 0.000 1.003 312 S CB 1.198 64.347 63.200 -0.086 0.000 1.092 312 S HN 0.567 nan 8.310 nan 0.000 0.525 313 I N 1.287 121.908 120.570 0.085 0.000 2.465 313 I HA 0.687 4.857 4.170 0.000 0.000 0.291 313 I C -0.233 176.040 176.117 0.260 0.000 1.014 313 I CA -0.550 60.856 61.300 0.177 0.000 1.093 313 I CB 1.771 39.841 38.000 0.116 0.000 1.267 313 I HN 0.688 nan 8.210 nan 0.000 0.431 314 A N 3.823 126.836 122.820 0.321 0.000 2.469 314 A HA 0.635 4.956 4.320 0.000 0.000 0.299 314 A C -1.497 176.119 177.584 0.053 0.000 1.098 314 A CA -0.570 51.548 52.037 0.136 0.000 0.737 314 A CB 1.721 20.720 19.000 -0.001 0.000 1.312 314 A HN 0.714 nan 8.150 nan 0.000 0.414 315 D N 0.408 120.810 120.400 0.003 0.000 2.233 315 D HA 0.396 5.036 4.640 0.000 0.000 0.240 315 D C 0.845 177.127 176.300 -0.030 0.000 1.074 315 D CA -0.354 53.642 54.000 -0.007 0.000 0.838 315 D CB 1.050 41.839 40.800 -0.017 0.000 1.124 315 D HN 0.382 nan 8.370 nan 0.000 0.475 316 C N 3.462 122.748 119.300 -0.024 0.000 2.413 316 C HA -0.076 4.384 4.460 0.000 0.000 0.277 316 C C 2.478 177.453 174.990 -0.024 0.000 1.265 316 C CA 0.357 59.353 59.018 -0.038 0.000 1.752 316 C CB -0.860 26.869 27.740 -0.017 0.000 1.998 316 C HN 0.762 nan 8.230 nan 0.000 0.489 317 R N 1.026 121.519 120.500 -0.012 0.000 2.091 317 R HA -0.151 4.189 4.340 0.000 0.000 0.238 317 R C 1.685 177.976 176.300 -0.015 0.000 1.136 317 R CA 2.042 58.136 56.100 -0.010 0.000 0.959 317 R CB -0.383 29.911 30.300 -0.010 0.000 0.856 317 R HN 0.464 nan 8.270 nan 0.000 0.437 318 D N 0.450 120.836 120.400 -0.023 0.000 2.116 318 D HA -0.191 4.449 4.640 0.000 0.000 0.193 318 D C 1.889 178.178 176.300 -0.018 0.000 0.998 318 D CA 1.527 55.513 54.000 -0.023 0.000 0.836 318 D CB -0.215 40.569 40.800 -0.028 0.000 0.951 318 D HN 0.334 nan 8.370 nan 0.000 0.449 319 I N 0.334 120.885 120.570 -0.031 0.000 2.179 319 I HA -0.230 3.940 4.170 0.000 0.000 0.242 319 I C 2.404 178.537 176.117 0.026 0.000 1.088 319 I CA 0.690 61.977 61.300 -0.022 0.000 1.357 319 I CB -0.180 37.762 38.000 -0.096 0.000 1.051 319 I HN -0.016 nan 8.210 nan 0.000 0.409 320 L N -0.109 121.127 121.223 0.022 0.000 2.083 320 L HA -0.169 4.171 4.340 0.000 0.000 0.209 320 L C 1.571 178.453 176.870 0.019 0.000 1.083 320 L CA 0.961 55.822 54.840 0.036 0.000 0.752 320 L CB -0.549 41.527 42.059 0.027 0.000 0.899 320 L HN 0.341 nan 8.230 nan 0.000 0.433 324 Q N 0.953 120.754 119.800 0.002 0.000 2.050 324 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 324 Q C 2.194 178.180 176.000 -0.023 0.000 0.980 324 Q CA 1.737 57.533 55.803 -0.011 0.000 0.840 324 Q CB 0.031 28.761 28.738 -0.013 0.000 0.898 324 Q HN 0.308 nan 8.270 nan 0.000 0.424 325 L N 0.654 121.860 121.223 -0.028 0.000 2.046 325 L HA -0.148 4.192 4.340 0.000 0.000 0.208 325 L C 2.036 178.884 176.870 -0.037 0.000 1.077 325 L CA 1.547 56.358 54.840 -0.048 0.000 0.747 325 L CB -0.504 41.524 42.059 -0.052 0.000 0.896 325 L HN 0.315 nan 8.230 nan 0.000 0.432 326 L N -1.420 119.797 121.223 -0.010 0.000 2.017 326 L HA -0.207 4.133 4.340 0.000 0.000 0.208 326 L C 2.715 179.593 176.870 0.013 0.000 1.073 326 L CA 1.557 56.403 54.840 0.010 0.000 0.745 326 L CB -0.847 41.225 42.059 0.021 0.000 0.894 326 L HN 0.391 nan 8.230 nan 0.000 0.432 327 S N -0.135 115.567 115.700 0.003 0.000 2.359 327 S HA -0.245 4.226 4.470 0.000 0.000 0.224 327 S C 2.126 176.727 174.600 0.002 0.000 1.035 327 S CA 1.461 59.663 58.200 0.002 0.000 1.018 327 S CB -0.173 63.023 63.200 -0.005 0.000 0.876 327 S HN 0.428 nan 8.310 nan 0.000 0.448 328 A N 1.391 124.201 122.820 -0.016 0.000 1.902 328 A HA 0.074 4.394 4.320 0.000 0.000 0.217 328 A C 2.291 179.862 177.584 -0.022 0.000 1.181 328 A CA 1.458 53.477 52.037 -0.030 0.000 0.623 328 A CB -0.807 18.155 19.000 -0.064 0.000 0.818 328 A HN 0.594 nan 8.150 nan 0.000 0.443 329 L N -0.811 120.396 121.223 -0.027 0.000 2.046 329 L HA -0.179 4.161 4.340 0.000 0.000 0.208 329 L C 2.479 179.467 176.870 0.198 0.000 1.077 329 L CA 1.313 56.174 54.840 0.036 0.000 0.747 329 L CB -0.500 41.582 42.059 0.039 0.000 0.896 329 L HN 0.373 nan 8.230 nan 0.000 0.432 330 I N -0.598 120.043 120.570 0.118 0.000 2.315 330 I HA -0.288 3.882 4.170 0.000 0.000 0.248 330 I C 2.478 178.651 176.117 0.093 0.000 1.117 330 I CA 1.199 62.562 61.300 0.106 0.000 1.404 330 I CB -0.177 37.859 38.000 0.061 0.000 1.071 330 I HN 0.320 nan 8.210 nan 0.000 0.419 331 Q N 0.265 120.107 119.800 0.072 0.000 2.364 331 Q HA -0.111 4.229 4.340 0.000 0.000 0.207 331 Q C 1.602 177.655 176.000 0.088 0.000 0.970 331 Q CA 0.887 56.723 55.803 0.056 0.000 0.888 331 Q CB 0.051 28.807 28.738 0.029 0.000 0.951 331 Q HN 0.483 nan 8.270 nan 0.000 0.469 332 R N -0.548 120.048 120.500 0.161 0.000 2.437 332 R HA 0.127 4.468 4.340 0.000 0.000 0.257 332 R C -0.291 176.165 176.300 0.259 0.000 0.927 332 R CA -0.263 55.980 56.100 0.238 0.000 1.078 332 R CB 0.625 31.128 30.300 0.339 0.000 1.161 332 R HN -0.017 nan 8.270 nan 0.000 0.529 333 L N 3.029 124.359 121.223 0.179 0.000 2.480 333 L HA 0.100 4.440 4.340 0.000 0.000 0.243 333 L C 0.380 177.237 176.870 -0.022 0.000 1.315 333 L CA 0.267 55.132 54.840 0.042 0.000 1.231 333 L CB -0.511 41.590 42.059 0.071 0.000 1.444 333 L HN 0.119 nan 8.230 nan 0.000 0.409 334 T N -2.432 112.099 114.554 -0.039 0.000 2.868 334 T HA 0.167 4.517 4.350 0.000 0.000 0.292 334 T C 1.425 176.081 174.700 -0.074 0.000 1.028 334 T CA -0.509 61.568 62.100 -0.039 0.000 1.059 334 T CB 1.293 70.145 68.868 -0.026 0.000 0.991 334 T HN 0.387 nan 8.240 nan 0.000 0.531 335 R N 0.880 121.349 120.500 -0.051 0.000 2.096 335 R HA -0.162 4.178 4.340 0.000 0.000 0.240 335 R C 2.196 178.450 176.300 -0.078 0.000 1.139 335 R CA 2.190 58.257 56.100 -0.056 0.000 0.952 335 R CB -1.006 29.273 30.300 -0.035 0.000 0.854 335 R HN 0.842 nan 8.270 nan 0.000 0.436 336 E N -0.758 119.398 120.200 -0.072 0.000 2.106 336 E HA -0.094 4.256 4.350 0.000 0.000 0.192 336 E C 1.700 178.223 176.600 -0.127 0.000 0.984 336 E CA 1.992 58.343 56.400 -0.081 0.000 0.806 336 E CB -0.433 29.233 29.700 -0.057 0.000 0.750 336 E HN 0.416 nan 8.360 nan 0.000 0.458 337 T N 0.213 114.669 114.554 -0.164 0.000 2.652 337 T HA -0.170 4.180 4.350 0.000 0.000 0.267 337 T C 1.925 176.418 174.700 -0.344 0.000 1.039 337 T CA 2.059 63.984 62.100 -0.291 0.000 1.153 337 T CB -0.587 68.051 68.868 -0.384 0.000 0.863 337 T HN 0.270 nan 8.240 nan 0.000 0.428 338 V N 0.612 120.358 119.914 -0.279 0.000 2.626 338 V HA -0.049 4.071 4.120 0.000 0.000 0.252 338 V C 2.269 178.253 176.094 -0.185 0.000 1.067 338 V CA 1.187 63.340 62.300 -0.245 0.000 1.081 338 V CB -0.888 30.830 31.823 -0.174 0.000 0.686 338 V HN 0.332 nan 8.190 nan 0.000 0.468 339 V N 0.332 120.155 119.914 -0.151 0.000 2.358 339 V HA -0.269 3.852 4.120 0.000 0.000 0.246 339 V C 2.744 178.745 176.094 -0.155 0.000 1.047 339 V CA 2.586 64.811 62.300 -0.125 0.000 1.035 339 V CB -0.776 30.993 31.823 -0.090 0.000 0.658 339 V HN 0.619 nan 8.190 nan 0.000 0.452 340 Q N -0.671 119.028 119.800 -0.169 0.000 2.224 340 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 340 Q C 1.934 177.807 176.000 -0.213 0.000 0.970 340 Q CA 1.142 56.842 55.803 -0.171 0.000 0.865 340 Q CB -0.010 28.635 28.738 -0.155 0.000 0.922 340 Q HN 0.600 nan 8.270 nan 0.000 0.445 341 L N -1.271 119.803 121.223 -0.249 0.000 2.567 341 L HA 0.064 4.404 4.340 0.000 0.000 0.225 341 L C 1.668 178.357 176.870 -0.302 0.000 1.119 341 L CA 0.586 55.273 54.840 -0.256 0.000 0.871 341 L CB 0.336 42.233 42.059 -0.271 0.000 1.036 341 L HN 0.037 nan 8.230 nan 0.000 0.459 342 T N -2.032 112.327 114.554 -0.324 0.000 3.182 342 T HA 0.051 4.401 4.350 0.000 0.000 0.277 342 T C -0.001 174.340 174.700 -0.599 0.000 1.013 342 T CA -0.379 61.459 62.100 -0.435 0.000 0.900 342 T CB -0.113 68.661 68.868 -0.156 0.000 1.098 342 T HN -0.021 nan 8.240 nan 0.000 0.543 343 D N 0.682 120.774 120.400 -0.513 0.000 2.380 343 D HA 0.248 4.888 4.640 0.000 0.000 0.230 343 D C 0.201 176.263 176.300 -0.397 0.000 1.154 343 D CA -0.699 53.101 54.000 -0.333 0.000 0.859 343 D CB 0.103 40.793 40.800 -0.184 0.000 1.045 343 D HN 0.310 nan 8.370 nan 0.000 0.495 344 F N 2.322 122.264 119.950 -0.013 0.000 2.749 344 F HA 0.134 4.661 4.527 0.000 0.000 0.300 344 F C 1.733 177.528 175.800 -0.007 0.000 1.103 344 F CA -0.433 57.562 58.000 -0.008 0.000 1.342 344 F CB 0.088 39.084 39.000 -0.006 0.000 1.098 344 F HN 0.226 nan 8.300 nan 0.000 0.586 345 R N 0.000 120.574 120.500 0.123 0.000 2.786 345 R HA 0.000 4.340 4.340 0.000 0.000 0.208 345 R CA 0.000 56.146 56.100 0.077 0.000 0.921 345 R CB 0.000 30.333 30.300 0.056 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535