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 1t1r_1_B DATA FIRST_RESID 0 DATA SEQUENCE GKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.863 174.900 -0.062 0.000 0.946 0 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 1 K N 1.152 121.522 120.400 -0.050 0.000 2.143 1 K HA 0.537 4.855 4.320 -0.003 0.000 0.272 1 K C -0.380 176.301 176.600 0.135 0.000 1.001 1 K CA -0.670 55.657 56.287 0.067 0.000 0.915 1 K CB 1.567 34.155 32.500 0.148 0.000 1.047 1 K HN 0.359 nan 8.250 nan 0.000 0.458 2 Q N 2.188 122.053 119.800 0.108 0.000 2.256 2 Q HA 0.560 4.898 4.340 -0.003 0.000 0.257 2 Q C -0.921 175.140 176.000 0.102 0.000 0.936 2 Q CA -0.471 55.395 55.803 0.105 0.000 0.903 2 Q CB 1.253 30.037 28.738 0.076 0.000 1.263 2 Q HN 0.494 nan 8.270 nan 0.000 0.440 3 L N -1.580 119.698 121.223 0.091 0.000 2.469 3 L HA 0.906 5.244 4.340 -0.003 0.000 0.256 3 L C -0.481 176.408 176.870 0.032 0.000 1.006 3 L CA -1.157 53.715 54.840 0.054 0.000 0.832 3 L CB 2.167 44.249 42.059 0.039 0.000 1.421 3 L HN 0.510 nan 8.230 nan 0.000 0.410 4 T N -0.191 114.370 114.554 0.013 0.000 2.797 4 T HA 0.684 5.032 4.350 -0.003 0.000 0.279 4 T C -0.421 174.265 174.700 -0.024 0.000 0.991 4 T CA -0.581 61.522 62.100 0.006 0.000 0.979 4 T CB 1.200 70.073 68.868 0.007 0.000 0.943 4 T HN 0.474 nan 8.240 nan 0.000 0.444 5 I N 4.895 125.444 120.570 -0.035 0.000 2.306 5 I HA 0.288 4.456 4.170 -0.003 0.000 0.288 5 I C -0.387 175.707 176.117 -0.039 0.000 1.036 5 I CA -1.173 60.094 61.300 -0.056 0.000 1.221 5 I CB 0.568 38.514 38.000 -0.090 0.000 1.385 5 I HN 0.581 nan 8.210 nan 0.000 0.472 6 L N 5.669 126.870 121.223 -0.036 0.000 2.325 6 L HA 0.414 4.753 4.340 -0.003 0.000 0.284 6 L C 1.024 177.879 176.870 -0.024 0.000 1.089 6 L CA 0.166 54.990 54.840 -0.026 0.000 0.836 6 L CB 0.082 42.127 42.059 -0.023 0.000 1.184 6 L HN 0.893 nan 8.230 nan 0.000 0.444 7 G N 2.258 111.047 108.800 -0.018 0.000 2.452 7 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.275 7 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.275 7 G C 0.824 175.709 174.900 -0.025 0.000 1.131 7 G CA 0.381 45.471 45.100 -0.016 0.000 1.031 7 G HN 0.774 nan 8.290 nan 0.000 0.511 8 S N -1.189 114.495 115.700 -0.026 0.000 2.461 8 S HA -0.043 4.426 4.470 -0.003 0.000 0.228 8 S C 2.267 176.852 174.600 -0.024 0.000 1.005 8 S CA 1.772 59.949 58.200 -0.039 0.000 0.942 8 S CB -0.215 62.959 63.200 -0.045 0.000 0.776 8 S HN 1.441 nan 8.310 nan 0.000 0.514 9 T N -1.077 113.473 114.554 -0.007 0.000 3.113 9 T HA 0.342 4.690 4.350 -0.003 0.000 0.256 9 T C 1.087 175.788 174.700 0.002 0.000 1.131 9 T CA 0.247 62.350 62.100 0.004 0.000 1.074 9 T CB -0.453 68.422 68.868 0.012 0.000 0.944 9 T HN 0.440 nan 8.240 nan 0.000 0.516 10 G N 0.527 109.324 108.800 -0.006 0.000 2.563 10 G HA2 0.363 4.321 3.960 -0.003 0.000 0.283 10 G HA3 0.363 4.321 3.960 -0.003 0.000 0.283 10 G C 1.002 175.896 174.900 -0.010 0.000 1.309 10 G CA -0.026 45.071 45.100 -0.005 0.000 1.022 10 G HN 0.157 nan 8.290 nan 0.000 0.501 11 S N -1.096 114.599 115.700 -0.008 0.000 2.353 11 S HA -0.164 4.305 4.470 -0.003 0.000 0.222 11 S C 2.395 176.978 174.600 -0.028 0.000 1.035 11 S CA 1.253 59.446 58.200 -0.013 0.000 1.025 11 S CB -0.344 62.851 63.200 -0.009 0.000 0.902 11 S HN 0.372 nan 8.310 nan 0.000 0.440 12 I N 1.749 122.299 120.570 -0.033 0.000 2.226 12 I HA -0.091 4.078 4.170 -0.003 0.000 0.245 12 I C 2.732 178.811 176.117 -0.062 0.000 1.100 12 I CA 1.509 62.779 61.300 -0.049 0.000 1.374 12 I CB -2.173 35.800 38.000 -0.045 0.000 1.057 12 I HN 0.462 nan 8.210 nan 0.000 0.413 13 G N 0.215 108.982 108.800 -0.055 0.000 2.446 13 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.217 13 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.217 13 G C 1.836 176.687 174.900 -0.083 0.000 1.168 13 G CA 1.069 46.125 45.100 -0.073 0.000 0.771 13 G HN 0.411 nan 8.290 nan 0.000 0.551 14 C N 0.638 119.910 119.300 -0.048 0.000 2.446 14 C HA 0.025 4.484 4.460 -0.003 0.000 0.277 14 C C 3.392 178.361 174.990 -0.035 0.000 1.275 14 C CA 1.185 60.187 59.018 -0.028 0.000 1.727 14 C CB -0.829 26.912 27.740 0.003 0.000 2.010 14 C HN 0.406 nan 8.230 nan 0.000 0.486 15 S N 0.497 116.169 115.700 -0.047 0.000 2.399 15 S HA -0.155 4.314 4.470 -0.003 0.000 0.231 15 S C 1.883 176.432 174.600 -0.085 0.000 1.022 15 S CA 1.896 60.064 58.200 -0.055 0.000 0.983 15 S CB -0.461 62.700 63.200 -0.066 0.000 0.803 15 S HN 0.720 nan 8.310 nan 0.000 0.480 16 T N 2.644 117.127 114.554 -0.118 0.000 2.777 16 T HA 0.099 4.448 4.350 -0.003 0.000 0.266 16 T C 1.724 176.295 174.700 -0.215 0.000 1.040 16 T CA 0.822 62.817 62.100 -0.175 0.000 1.141 16 T CB -0.330 68.429 68.868 -0.183 0.000 0.868 16 T HN 0.254 nan 8.240 nan 0.000 0.444 17 L N 0.813 121.894 121.223 -0.236 0.000 2.201 17 L HA -0.077 4.262 4.340 -0.003 0.000 0.212 17 L C 2.446 179.279 176.870 -0.062 0.000 1.105 17 L CA 1.141 55.744 54.840 -0.395 0.000 0.775 17 L CB -0.445 41.295 42.059 -0.531 0.000 0.913 17 L HN 0.251 nan 8.230 nan 0.000 0.440 18 D N -0.301 120.118 120.400 0.032 0.000 2.117 18 D HA -0.154 4.485 4.640 -0.003 0.000 0.198 18 D C 2.125 178.552 176.300 0.212 0.000 0.982 18 D CA 0.908 55.006 54.000 0.164 0.000 0.828 18 D CB 0.234 41.105 40.800 0.118 0.000 0.967 18 D HN 0.005 nan 8.370 nan 0.000 0.464 19 V N 0.470 120.406 119.914 0.038 0.000 2.407 19 V HA -0.217 3.902 4.120 -0.003 0.000 0.248 19 V C 2.665 178.805 176.094 0.077 0.000 1.055 19 V CA 1.637 63.934 62.300 -0.005 0.000 1.049 19 V CB -0.550 31.172 31.823 -0.167 0.000 0.662 19 V HN 0.364 nan 8.190 nan 0.000 0.455 20 V N -0.905 119.023 119.914 0.023 0.000 2.515 20 V HA -0.179 3.939 4.120 -0.003 0.000 0.250 20 V C 2.410 178.708 176.094 0.340 0.000 1.058 20 V CA 2.047 64.460 62.300 0.189 0.000 1.064 20 V CB -0.949 30.927 31.823 0.089 0.000 0.675 20 V HN 0.423 nan 8.190 nan 0.000 0.461 21 R N -0.402 120.314 120.500 0.359 0.000 2.096 21 R HA -0.181 4.158 4.340 -0.003 0.000 0.235 21 R C 2.242 178.636 176.300 0.157 0.000 1.127 21 R CA 2.093 58.371 56.100 0.297 0.000 0.968 21 R CB -0.344 30.121 30.300 0.275 0.000 0.861 21 R HN 0.693 nan 8.270 nan 0.000 0.440 22 H N -0.819 118.330 119.070 0.133 0.000 2.529 22 H HA 0.148 4.702 4.556 -0.002 0.000 0.277 22 H C -0.023 175.373 175.328 0.113 0.000 0.999 22 H CA 0.857 56.963 56.048 0.097 0.000 1.256 22 H CB 0.355 30.155 29.762 0.064 0.000 1.402 22 H HN 0.161 nan 8.280 nan 0.000 0.566 23 N N 0.549 119.425 118.700 0.294 0.000 2.672 23 N HA 0.052 4.790 4.740 -0.003 0.000 0.295 23 N C -2.260 173.458 175.510 0.347 0.000 1.924 23 N CA -0.702 52.515 53.050 0.278 0.000 0.851 23 N CB 1.457 40.100 38.487 0.260 0.000 1.281 23 N HN 0.245 nan 8.380 nan 0.000 0.494 24 P HA -0.136 nan 4.420 nan 0.000 0.219 24 P C 0.945 178.344 177.300 0.165 0.000 1.146 24 P CA 1.275 64.507 63.100 0.220 0.000 0.808 24 P CB 0.593 32.380 31.700 0.144 0.000 0.779 25 E N -0.596 119.701 120.200 0.161 0.000 2.152 25 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 25 E C 1.886 178.430 176.600 -0.094 0.000 0.983 25 E CA 1.097 57.522 56.400 0.042 0.000 0.818 25 E CB -0.612 29.102 29.700 0.024 0.000 0.758 25 E HN 0.540 nan 8.360 nan 0.000 0.467 26 H N -1.326 117.625 119.070 -0.198 0.000 2.465 26 H HA 0.161 4.716 4.556 -0.003 0.000 0.289 26 H C 0.037 174.868 175.328 -0.827 0.000 1.022 26 H CA 0.433 56.136 56.048 -0.576 0.000 1.340 26 H CB 0.162 29.405 29.762 -0.865 0.000 1.437 26 H HN -0.036 nan 8.280 nan 0.000 0.539 27 F N -0.501 119.551 119.950 0.171 0.000 2.563 27 F HA 0.519 5.045 4.527 -0.002 0.000 0.316 27 F C 0.046 175.906 175.800 0.099 0.000 1.076 27 F CA -1.227 56.839 58.000 0.110 0.000 0.921 27 F CB 2.014 41.068 39.000 0.090 0.000 1.209 27 F HN -0.273 nan 8.300 nan 0.000 0.462 28 R N 1.398 122.051 120.500 0.255 0.000 2.502 28 R HA 0.692 5.031 4.340 -0.003 0.000 0.300 28 R C -2.031 174.361 176.300 0.153 0.000 0.984 28 R CA -0.582 55.625 56.100 0.179 0.000 0.882 28 R CB 1.688 32.056 30.300 0.114 0.000 1.180 28 R HN 0.564 nan 8.270 nan 0.000 0.444 29 V N 5.906 125.905 119.914 0.143 0.000 2.427 29 V HA 0.082 4.200 4.120 -0.003 0.000 0.268 29 V C 0.945 177.096 176.094 0.095 0.000 1.046 29 V CA -0.232 62.121 62.300 0.087 0.000 0.970 29 V CB 1.204 33.060 31.823 0.055 0.000 1.001 29 V HN 0.745 nan 8.190 nan 0.000 0.476 30 V N 3.767 123.734 119.914 0.088 0.000 2.825 30 V HA 0.370 4.489 4.120 -0.003 0.000 0.246 30 V C 0.898 177.077 176.094 0.141 0.000 1.068 30 V CA 1.405 63.769 62.300 0.105 0.000 1.088 30 V CB 0.277 32.169 31.823 0.115 0.000 0.733 30 V HN 0.945 nan 8.190 nan 0.000 0.468 31 A N -0.210 122.681 122.820 0.119 0.000 2.566 31 A HA 0.750 5.069 4.320 -0.003 0.000 0.297 31 A C -1.454 176.169 177.584 0.066 0.000 1.059 31 A CA -0.415 51.703 52.037 0.136 0.000 0.691 31 A CB 1.354 20.458 19.000 0.174 0.000 1.282 31 A HN 0.149 nan 8.150 nan 0.000 0.401 32 L N 1.561 122.824 121.223 0.066 0.000 2.346 32 L HA 0.782 5.120 4.340 -0.003 0.000 0.274 32 L C -0.913 175.976 176.870 0.031 0.000 1.007 32 L CA -1.124 53.733 54.840 0.029 0.000 0.818 32 L CB 2.049 44.126 42.059 0.031 0.000 1.284 32 L HN 0.461 nan 8.230 nan 0.000 0.424 33 V N 1.582 121.503 119.914 0.010 0.000 2.638 33 V HA 0.903 5.022 4.120 -0.003 0.000 0.306 33 V C -0.147 175.949 176.094 0.004 0.000 1.052 33 V CA -0.335 61.969 62.300 0.008 0.000 0.885 33 V CB 1.591 33.411 31.823 -0.004 0.000 0.999 33 V HN 0.966 nan 8.190 nan 0.000 0.424 34 A N 2.958 125.784 122.820 0.008 0.000 2.535 34 A HA 0.979 5.297 4.320 -0.003 0.000 0.296 34 A C 0.597 178.186 177.584 0.008 0.000 1.248 34 A CA 0.129 52.170 52.037 0.007 0.000 0.686 34 A CB 1.123 20.130 19.000 0.012 0.000 1.315 34 A HN 0.945 nan 8.150 nan 0.000 0.460 35 G N -0.700 108.105 108.800 0.008 0.000 2.600 35 G HA2 0.330 4.289 3.960 -0.003 0.000 0.225 35 G HA3 0.330 4.289 3.960 -0.003 0.000 0.225 35 G C 0.595 175.501 174.900 0.010 0.000 1.623 35 G CA 0.561 45.665 45.100 0.008 0.000 0.903 35 G HN 0.576 nan 8.290 nan 0.000 0.574 36 K N 0.079 120.486 120.400 0.011 0.000 2.477 36 K HA 0.162 4.481 4.320 -0.003 0.000 0.208 36 K C 0.115 176.723 176.600 0.013 0.000 1.117 36 K CA -0.345 55.949 56.287 0.011 0.000 1.039 36 K CB 0.705 33.211 32.500 0.010 0.000 0.937 36 K HN 0.115 nan 8.250 nan 0.000 0.570 37 N N 2.263 120.971 118.700 0.014 0.000 2.739 37 N HA 0.013 4.752 4.740 -0.003 0.000 0.266 37 N C 0.806 176.328 175.510 0.019 0.000 1.168 37 N CA 0.105 53.164 53.050 0.016 0.000 1.055 37 N CB 0.437 38.934 38.487 0.016 0.000 1.393 37 N HN -0.145 nan 8.380 nan 0.000 0.514 38 V N 1.845 121.770 119.914 0.018 0.000 2.343 38 V HA -0.264 3.855 4.120 -0.003 0.000 0.247 38 V C 2.490 178.598 176.094 0.023 0.000 1.051 38 V CA 2.406 64.719 62.300 0.020 0.000 1.036 38 V CB -1.007 30.827 31.823 0.018 0.000 0.654 38 V HN 0.759 nan 8.190 nan 0.000 0.451 39 T N -0.248 114.318 114.554 0.020 0.000 2.684 39 T HA -0.339 4.009 4.350 -0.003 0.000 0.267 39 T C 1.943 176.659 174.700 0.027 0.000 1.036 39 T CA 1.931 64.044 62.100 0.021 0.000 1.148 39 T CB -0.444 68.435 68.868 0.018 0.000 0.863 39 T HN 0.439 nan 8.240 nan 0.000 0.436 40 R N 0.093 120.610 120.500 0.029 0.000 2.092 40 R HA 0.087 4.425 4.340 -0.003 0.000 0.231 40 R C 2.487 178.815 176.300 0.047 0.000 1.119 40 R CA 1.383 57.506 56.100 0.037 0.000 0.970 40 R CB -0.485 29.835 30.300 0.033 0.000 0.864 40 R HN 0.408 nan 8.270 nan 0.000 0.440 41 M N -0.035 119.590 119.600 0.041 0.000 2.213 41 M HA -0.069 4.410 4.480 -0.003 0.000 0.263 41 M C 1.591 177.924 176.300 0.054 0.000 1.062 41 M CA 1.451 56.779 55.300 0.047 0.000 1.105 41 M CB 0.006 32.629 32.600 0.038 0.000 1.385 41 M HN 0.067 nan 8.290 nan 0.000 0.417 42 V N 0.260 120.200 119.914 0.043 0.000 2.270 42 V HA -0.218 3.900 4.120 -0.003 0.000 0.245 42 V C 2.459 178.580 176.094 0.045 0.000 1.043 42 V CA 1.821 64.145 62.300 0.039 0.000 1.014 42 V CB -0.822 31.017 31.823 0.027 0.000 0.645 42 V HN 0.397 nan 8.190 nan 0.000 0.447 43 E N 0.115 120.342 120.200 0.046 0.000 2.085 43 E HA -0.256 4.092 4.350 -0.003 0.000 0.194 43 E C 2.294 178.943 176.600 0.081 0.000 0.994 43 E CA 1.498 57.926 56.400 0.047 0.000 0.801 43 E CB -0.374 29.354 29.700 0.046 0.000 0.743 43 E HN 0.693 nan 8.360 nan 0.000 0.453 44 Q N -0.278 119.600 119.800 0.130 0.000 2.061 44 Q HA -0.150 4.188 4.340 -0.003 0.000 0.204 44 Q C 2.533 178.685 176.000 0.253 0.000 0.984 44 Q CA 1.617 57.569 55.803 0.248 0.000 0.846 44 Q CB -0.310 28.538 28.738 0.184 0.000 0.902 44 Q HN 0.319 nan 8.270 nan 0.000 0.421 45 C N 0.311 119.695 119.300 0.142 0.000 2.429 45 C HA -0.099 4.359 4.460 -0.003 0.000 0.277 45 C C 2.470 177.503 174.990 0.072 0.000 1.262 45 C CA 0.235 59.319 59.018 0.111 0.000 1.733 45 C CB -0.855 26.927 27.740 0.070 0.000 2.010 45 C HN 0.429 nan 8.230 nan 0.000 0.483 46 L N 0.865 122.111 121.223 0.039 0.000 2.201 46 L HA -0.075 4.263 4.340 -0.003 0.000 0.212 46 L C 2.395 179.228 176.870 -0.062 0.000 1.105 46 L CA 1.708 56.544 54.840 -0.006 0.000 0.775 46 L CB -1.075 40.979 42.059 -0.009 0.000 0.913 46 L HN 0.501 nan 8.230 nan 0.000 0.440 47 E N -1.813 118.324 120.200 -0.105 0.000 2.276 47 E HA -0.073 4.275 4.350 -0.003 0.000 0.193 47 E C 1.489 177.743 176.600 -0.578 0.000 0.983 47 E CA 0.432 56.611 56.400 -0.369 0.000 0.861 47 E CB 0.136 29.517 29.700 -0.531 0.000 0.817 47 E HN 0.431 nan 8.360 nan 0.000 0.485 48 F N 0.358 120.319 119.950 0.019 0.000 2.682 48 F HA 0.283 4.809 4.527 -0.002 0.000 0.308 48 F C 0.318 176.131 175.800 0.022 0.000 1.093 48 F CA -0.135 57.880 58.000 0.026 0.000 1.244 48 F CB 0.857 39.877 39.000 0.032 0.000 1.052 48 F HN -0.227 nan 8.300 nan 0.000 0.573 49 S N 1.481 117.256 115.700 0.124 0.000 3.524 49 S HA -0.140 4.328 4.470 -0.003 0.000 0.377 49 S C -2.333 172.314 174.600 0.077 0.000 0.949 49 S CA -0.133 58.110 58.200 0.072 0.000 1.264 49 S CB -1.913 61.308 63.200 0.036 0.000 0.918 49 S HN 0.214 nan 8.310 nan 0.000 0.517 50 P HA 0.251 nan 4.420 nan 0.000 0.276 50 P C 0.972 178.268 177.300 -0.006 0.000 1.244 50 P CA -0.668 62.473 63.100 0.069 0.000 0.801 50 P CB 0.812 32.568 31.700 0.094 0.000 1.006 51 R N 0.977 121.443 120.500 -0.057 0.000 2.075 51 R HA -0.045 4.294 4.340 -0.003 0.000 0.232 51 R C 0.132 176.164 176.300 -0.446 0.000 1.126 51 R CA 1.569 57.491 56.100 -0.296 0.000 0.963 51 R CB -0.419 29.654 30.300 -0.378 0.000 0.858 51 R HN 0.571 nan 8.270 nan 0.000 0.435 52 Y N -1.700 118.615 120.300 0.024 0.000 2.536 52 Y HA 0.626 5.175 4.550 -0.002 0.000 0.347 52 Y C -0.348 175.564 175.900 0.021 0.000 1.000 52 Y CA -1.224 56.888 58.100 0.019 0.000 1.051 52 Y CB 1.981 40.449 38.460 0.013 0.000 1.259 52 Y HN -0.020 nan 8.280 nan 0.000 0.468 53 A N 1.706 124.637 122.820 0.186 0.000 2.353 53 A HA 0.802 5.121 4.320 -0.003 0.000 0.299 53 A C -1.748 175.891 177.584 0.092 0.000 1.089 53 A CA -0.664 51.439 52.037 0.110 0.000 0.736 53 A CB 0.794 19.841 19.000 0.078 0.000 1.195 53 A HN 0.498 nan 8.150 nan 0.000 0.447 54 V N 3.834 123.786 119.914 0.063 0.000 2.604 54 V HA 0.630 4.748 4.120 -0.003 0.000 0.305 54 V C -0.350 175.759 176.094 0.025 0.000 1.043 54 V CA -0.638 61.685 62.300 0.037 0.000 0.888 54 V CB 1.726 33.558 31.823 0.014 0.000 0.995 54 V HN 0.924 nan 8.190 nan 0.000 0.429 55 M N 2.159 121.772 119.600 0.021 0.000 2.724 55 M HA 0.531 5.009 4.480 -0.003 0.000 0.310 55 M C -0.741 175.564 176.300 0.009 0.000 1.217 55 M CA -0.819 54.491 55.300 0.016 0.000 0.894 55 M CB 1.511 34.122 32.600 0.018 0.000 1.719 55 M HN 0.466 nan 8.290 nan 0.000 0.479 56 D N 1.860 122.264 120.400 0.007 0.000 2.973 56 D HA 0.436 5.074 4.640 -0.003 0.000 0.263 56 D C -1.089 175.214 176.300 0.005 0.000 1.266 56 D CA 0.471 54.473 54.000 0.004 0.000 0.975 56 D CB -0.111 40.690 40.800 0.002 0.000 1.032 56 D HN 0.545 nan 8.370 nan 0.000 0.510 57 D N -0.508 119.896 120.400 0.006 0.000 2.555 57 D HA -0.057 4.582 4.640 -0.003 0.000 0.209 57 D C 0.630 176.935 176.300 0.008 0.000 1.043 57 D CA -0.301 53.703 54.000 0.006 0.000 0.836 57 D CB 0.892 41.696 40.800 0.007 0.000 3.236 57 D HN -0.267 nan 8.370 nan 0.000 0.467 58 E N 1.924 122.128 120.200 0.007 0.000 2.153 58 E HA -0.114 4.234 4.350 -0.003 0.000 0.194 58 E C 1.752 178.358 176.600 0.010 0.000 0.988 58 E CA 1.262 57.667 56.400 0.009 0.000 0.811 58 E CB -0.041 29.663 29.700 0.007 0.000 0.746 58 E HN 0.527 nan 8.360 nan 0.000 0.466 59 A N 0.588 123.413 122.820 0.009 0.000 1.930 59 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 59 A C 2.436 180.026 177.584 0.010 0.000 1.175 59 A CA 1.479 53.521 52.037 0.009 0.000 0.627 59 A CB -0.206 18.798 19.000 0.007 0.000 0.815 59 A HN 0.132 nan 8.150 nan 0.000 0.443 60 S N -0.402 115.304 115.700 0.011 0.000 2.414 60 S HA 0.158 4.627 4.470 -0.003 0.000 0.227 60 S C 2.231 176.841 174.600 0.016 0.000 1.022 60 S CA 0.758 58.966 58.200 0.013 0.000 0.958 60 S CB -0.221 62.987 63.200 0.013 0.000 0.797 60 S HN 0.742 nan 8.310 nan 0.000 0.493 61 A N 1.983 124.812 122.820 0.016 0.000 1.873 61 A HA -0.085 4.234 4.320 -0.003 0.000 0.215 61 A C 2.009 179.605 177.584 0.020 0.000 1.186 61 A CA 1.625 53.674 52.037 0.020 0.000 0.616 61 A CB -0.442 18.570 19.000 0.020 0.000 0.823 61 A HN 0.430 nan 8.150 nan 0.000 0.442 62 K N -0.832 119.578 120.400 0.016 0.000 2.097 62 K HA -0.085 4.234 4.320 -0.003 0.000 0.205 62 K C 1.889 178.497 176.600 0.014 0.000 1.050 62 K CA 1.262 57.558 56.287 0.015 0.000 0.938 62 K CB -0.241 32.266 32.500 0.012 0.000 0.718 62 K HN 0.319 nan 8.250 nan 0.000 0.442 63 L N 1.392 122.624 121.223 0.014 0.000 2.083 63 L HA -0.129 4.209 4.340 -0.003 0.000 0.209 63 L C 2.004 178.883 176.870 0.015 0.000 1.083 63 L CA 1.375 56.223 54.840 0.013 0.000 0.752 63 L CB -0.545 41.521 42.059 0.012 0.000 0.899 63 L HN 0.274 nan 8.230 nan 0.000 0.433 64 L N -0.426 120.808 121.223 0.018 0.000 2.072 64 L HA -0.151 4.188 4.340 -0.003 0.000 0.205 64 L C 2.518 179.400 176.870 0.020 0.000 1.079 64 L CA 1.823 56.676 54.840 0.021 0.000 0.752 64 L CB -0.854 41.220 42.059 0.025 0.000 0.906 64 L HN 0.298 nan 8.230 nan 0.000 0.436 65 K N -1.170 119.242 120.400 0.020 0.000 2.103 65 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 65 K C 1.827 178.436 176.600 0.015 0.000 1.048 65 K CA 1.934 58.233 56.287 0.019 0.000 0.930 65 K CB -0.147 32.364 32.500 0.020 0.000 0.716 65 K HN 0.440 nan 8.250 nan 0.000 0.444 66 T N 1.211 115.773 114.554 0.013 0.000 2.777 66 T HA -0.093 4.256 4.350 -0.003 0.000 0.266 66 T C 1.817 176.523 174.700 0.010 0.000 1.040 66 T CA 1.463 63.569 62.100 0.010 0.000 1.141 66 T CB -0.049 68.825 68.868 0.010 0.000 0.868 66 T HN 0.249 nan 8.240 nan 0.000 0.444 67 M N 0.415 120.022 119.600 0.011 0.000 2.175 67 M HA 0.061 4.540 4.480 -0.003 0.000 0.264 67 M C 2.173 178.479 176.300 0.010 0.000 1.063 67 M CA 1.330 56.637 55.300 0.011 0.000 1.119 67 M CB -0.551 32.057 32.600 0.013 0.000 1.377 67 M HN 0.180 nan 8.290 nan 0.000 0.415 68 L N -0.117 121.114 121.223 0.013 0.000 2.056 68 L HA -0.221 4.117 4.340 -0.003 0.000 0.207 68 L C 2.628 179.502 176.870 0.007 0.000 1.078 68 L CA 1.387 56.233 54.840 0.012 0.000 0.749 68 L CB -0.640 41.429 42.059 0.015 0.000 0.901 68 L HN 0.386 nan 8.230 nan 0.000 0.433 69 Q N -0.505 119.299 119.800 0.007 0.000 2.079 69 Q HA -0.280 4.058 4.340 -0.003 0.000 0.200 69 Q C 2.184 178.186 176.000 0.003 0.000 0.974 69 Q CA 1.442 57.247 55.803 0.004 0.000 0.840 69 Q CB -0.188 28.553 28.738 0.005 0.000 0.898 69 Q HN 0.514 nan 8.270 nan 0.000 0.430 70 Q N 0.280 120.082 119.800 0.004 0.000 2.226 70 Q HA -0.183 4.156 4.340 -0.003 0.000 0.204 70 Q C 1.467 177.468 176.000 0.001 0.000 0.975 70 Q CA 0.960 56.765 55.803 0.003 0.000 0.866 70 Q CB 0.312 29.052 28.738 0.004 0.000 0.915 70 Q HN 0.302 nan 8.270 nan 0.000 0.440 71 Q N -1.511 118.290 119.800 0.002 0.000 2.319 71 Q HA 0.116 4.454 4.340 -0.003 0.000 0.202 71 Q C 0.971 176.969 176.000 -0.003 0.000 0.896 71 Q CA 0.817 56.619 55.803 -0.000 0.000 0.942 71 Q CB 1.273 30.012 28.738 0.001 0.000 1.083 71 Q HN 0.581 nan 8.270 nan 0.000 0.510 72 G N 1.017 109.815 108.800 -0.002 0.000 2.175 72 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.244 72 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.244 72 G C 0.320 175.216 174.900 -0.006 0.000 0.982 72 G CA 0.528 45.625 45.100 -0.004 0.000 0.641 72 G HN 0.337 nan 8.290 nan 0.000 0.527 73 S N -0.004 115.694 115.700 -0.003 0.000 2.548 73 S HA 0.578 5.046 4.470 -0.003 0.000 0.277 73 S C 1.299 175.895 174.600 -0.006 0.000 1.315 73 S CA -0.324 57.874 58.200 -0.004 0.000 1.050 73 S CB 0.586 63.787 63.200 0.002 0.000 0.918 73 S HN 0.296 nan 8.310 nan 0.000 0.497 74 R N 3.002 123.494 120.500 -0.013 0.000 2.515 74 R HA 0.122 4.460 4.340 -0.003 0.000 0.294 74 R C -0.009 176.271 176.300 -0.032 0.000 1.021 74 R CA -0.085 56.002 56.100 -0.020 0.000 1.081 74 R CB -0.416 29.869 30.300 -0.026 0.000 1.263 74 R HN 0.529 nan 8.270 nan 0.000 0.557 75 T N 2.259 116.799 114.554 -0.023 0.000 2.867 75 T HA -0.044 4.305 4.350 -0.003 0.000 0.297 75 T C 0.361 175.049 174.700 -0.020 0.000 0.989 75 T CA 0.416 62.497 62.100 -0.032 0.000 1.159 75 T CB 0.841 69.711 68.868 0.004 0.000 0.928 75 T HN 0.180 nan 8.240 nan 0.000 0.538 76 E N 3.475 123.644 120.200 -0.052 0.000 2.299 76 E HA 0.216 4.564 4.350 -0.003 0.000 0.272 76 E C -0.581 176.081 176.600 0.104 0.000 1.043 76 E CA -0.519 55.893 56.400 0.020 0.000 0.895 76 E CB 0.483 30.190 29.700 0.011 0.000 1.011 76 E HN 0.297 nan 8.360 nan 0.000 0.432 77 V N 6.229 126.192 119.914 0.082 0.000 2.567 77 V HA 0.379 4.497 4.120 -0.003 0.000 0.289 77 V C 0.357 176.501 176.094 0.084 0.000 1.049 77 V CA -0.349 62.000 62.300 0.081 0.000 0.969 77 V CB 1.049 32.903 31.823 0.050 0.000 0.995 77 V HN 0.642 nan 8.190 nan 0.000 0.471 78 L N 2.584 123.850 121.223 0.072 0.000 2.341 78 L HA 0.771 5.110 4.340 -0.003 0.000 0.254 78 L C -0.435 176.450 176.870 0.026 0.000 1.040 78 L CA -0.460 54.407 54.840 0.045 0.000 0.837 78 L CB 2.394 44.470 42.059 0.029 0.000 1.425 78 L HN 0.651 nan 8.230 nan 0.000 0.414 79 S N -0.696 115.011 115.700 0.012 0.000 2.579 79 S HA 0.883 5.351 4.470 -0.003 0.000 0.272 79 S C -0.693 173.906 174.600 -0.002 0.000 1.141 79 S CA 0.245 58.450 58.200 0.007 0.000 0.843 79 S CB 1.897 65.103 63.200 0.010 0.000 1.122 79 S HN 1.308 nan 8.310 nan 0.000 0.468 80 G N 2.238 111.037 108.800 -0.002 0.000 2.690 80 G HA2 -0.145 3.814 3.960 -0.003 0.000 0.686 80 G HA3 -0.145 3.814 3.960 -0.003 0.000 0.686 80 G C 0.185 175.077 174.900 -0.012 0.000 1.277 80 G CA 0.331 45.427 45.100 -0.006 0.000 0.799 80 G HN 0.883 nan 8.290 nan 0.000 0.613 81 Q N -0.113 119.681 119.800 -0.011 0.000 2.135 81 Q HA -0.226 4.113 4.340 -0.003 0.000 0.204 81 Q C 2.466 178.453 176.000 -0.022 0.000 0.981 81 Q CA 2.469 58.264 55.803 -0.014 0.000 0.856 81 Q CB -0.114 28.619 28.738 -0.009 0.000 0.902 81 Q HN 0.661 nan 8.270 nan 0.000 0.425 82 Q N 0.248 120.034 119.800 -0.023 0.000 2.096 82 Q HA -0.147 4.192 4.340 -0.003 0.000 0.204 82 Q C 1.814 177.787 176.000 -0.045 0.000 0.982 82 Q CA 2.132 57.916 55.803 -0.031 0.000 0.850 82 Q CB -0.590 28.132 28.738 -0.027 0.000 0.901 82 Q HN 0.479 nan 8.270 nan 0.000 0.422 83 A N 0.373 123.166 122.820 -0.045 0.000 1.908 83 A HA -0.088 4.231 4.320 -0.003 0.000 0.218 83 A C 2.329 179.868 177.584 -0.075 0.000 1.181 83 A CA 2.100 54.098 52.037 -0.066 0.000 0.627 83 A CB -1.317 17.653 19.000 -0.049 0.000 0.818 83 A HN 0.547 nan 8.150 nan 0.000 0.445 84 A N -0.854 121.936 122.820 -0.049 0.000 1.892 84 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 84 A C 2.318 179.869 177.584 -0.055 0.000 1.188 84 A CA 1.858 53.869 52.037 -0.045 0.000 0.631 84 A CB -1.418 17.566 19.000 -0.027 0.000 0.822 84 A HN 0.632 nan 8.150 nan 0.000 0.447 85 C N -0.391 118.878 119.300 -0.052 0.000 2.422 85 C HA -0.090 4.369 4.460 -0.003 0.000 0.279 85 C C 2.307 177.255 174.990 -0.071 0.000 1.305 85 C CA 0.999 59.983 59.018 -0.056 0.000 1.757 85 C CB -1.180 26.532 27.740 -0.048 0.000 1.962 85 C HN 0.591 nan 8.230 nan 0.000 0.499 86 D N 0.497 120.845 120.400 -0.088 0.000 2.144 86 D HA -0.077 4.562 4.640 -0.003 0.000 0.200 86 D C 2.185 178.403 176.300 -0.137 0.000 0.978 86 D CA 1.061 54.993 54.000 -0.113 0.000 0.833 86 D CB -0.305 40.410 40.800 -0.141 0.000 0.961 86 D HN 0.374 nan 8.370 nan 0.000 0.470 87 M N 0.653 120.167 119.600 -0.142 0.000 2.175 87 M HA -0.021 4.458 4.480 -0.003 0.000 0.264 87 M C 2.168 178.425 176.300 -0.070 0.000 1.063 87 M CA 0.627 55.850 55.300 -0.128 0.000 1.119 87 M CB -1.071 31.472 32.600 -0.094 0.000 1.377 87 M HN -0.090 nan 8.290 nan 0.000 0.415 88 A N -0.441 122.341 122.820 -0.064 0.000 2.239 88 A HA 0.307 4.625 4.320 -0.003 0.000 0.209 88 A C 1.804 179.357 177.584 -0.053 0.000 1.171 88 A CA 1.314 53.320 52.037 -0.053 0.000 0.768 88 A CB -0.535 18.431 19.000 -0.057 0.000 0.790 88 A HN 0.472 nan 8.150 nan 0.000 0.478 89 A N -1.197 121.589 122.820 -0.056 0.000 2.635 89 A HA 0.531 4.849 4.320 -0.003 0.000 0.279 89 A C 0.019 177.581 177.584 -0.036 0.000 1.122 89 A CA -0.428 51.581 52.037 -0.047 0.000 0.965 89 A CB -0.022 18.947 19.000 -0.053 0.000 1.221 89 A HN 0.228 nan 8.150 nan 0.000 0.566 90 L N 1.362 122.564 121.223 -0.035 0.000 2.578 90 L HA 0.025 4.364 4.340 -0.003 0.000 0.279 90 L C 1.356 178.230 176.870 0.007 0.000 1.227 90 L CA 0.664 55.496 54.840 -0.013 0.000 0.900 90 L CB -0.016 42.051 42.059 0.013 0.000 1.144 90 L HN 0.406 nan 8.230 nan 0.000 0.496 91 E N 1.038 121.245 120.200 0.012 0.000 2.097 91 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 91 E C 1.584 178.200 176.600 0.026 0.000 1.000 91 E CA 1.559 57.969 56.400 0.016 0.000 0.804 91 E CB -0.114 29.596 29.700 0.018 0.000 0.740 91 E HN 0.702 nan 8.360 nan 0.000 0.454 92 D N 0.699 121.123 120.400 0.039 0.000 2.097 92 D HA -0.102 4.537 4.640 -0.003 0.000 0.195 92 D C 0.550 176.878 176.300 0.046 0.000 0.989 92 D CA 1.019 55.046 54.000 0.046 0.000 0.827 92 D CB 0.038 40.877 40.800 0.064 0.000 0.966 92 D HN 0.094 nan 8.370 nan 0.000 0.456 93 V N 0.085 120.028 119.914 0.048 0.000 2.740 93 V HA 0.089 4.207 4.120 -0.003 0.000 0.303 93 V C 0.748 176.868 176.094 0.042 0.000 1.054 93 V CA -0.026 62.303 62.300 0.049 0.000 1.106 93 V CB 1.183 33.032 31.823 0.043 0.000 0.957 93 V HN 0.020 nan 8.190 nan 0.000 0.486 94 D N 2.280 122.712 120.400 0.054 0.000 2.338 94 D HA 0.088 4.727 4.640 -0.003 0.000 0.224 94 D C 0.552 176.884 176.300 0.054 0.000 0.967 94 D CA 0.735 54.769 54.000 0.057 0.000 0.896 94 D CB 0.553 41.396 40.800 0.072 0.000 1.028 94 D HN 0.783 nan 8.370 nan 0.000 0.493 95 Q N 0.625 120.460 119.800 0.058 0.000 2.348 95 Q HA 0.597 4.935 4.340 -0.003 0.000 0.271 95 Q C -1.075 174.930 176.000 0.008 0.000 1.067 95 Q CA -0.687 55.138 55.803 0.036 0.000 0.839 95 Q CB 3.560 32.331 28.738 0.054 0.000 1.354 95 Q HN -0.181 nan 8.270 nan 0.000 0.447 96 V N 2.422 122.326 119.914 -0.018 0.000 2.409 96 V HA 0.250 4.368 4.120 -0.003 0.000 0.290 96 V C -0.831 175.234 176.094 -0.048 0.000 1.017 96 V CA -0.699 61.582 62.300 -0.032 0.000 0.841 96 V CB 1.493 33.292 31.823 -0.039 0.000 1.003 96 V HN 0.757 nan 8.190 nan 0.000 0.426 97 M N 5.711 125.278 119.600 -0.055 0.000 2.264 97 M HA 0.558 5.036 4.480 -0.003 0.000 0.340 97 M C 0.321 176.589 176.300 -0.052 0.000 1.420 97 M CA -0.457 54.803 55.300 -0.067 0.000 1.254 97 M CB 0.349 32.897 32.600 -0.087 0.000 1.575 97 M HN 0.702 nan 8.290 nan 0.000 0.452 98 A N 4.889 127.682 122.820 -0.044 0.000 2.666 98 A HA 0.662 4.981 4.320 -0.003 0.000 0.312 98 A C 0.690 178.264 177.584 -0.017 0.000 1.471 98 A CA 0.082 52.104 52.037 -0.026 0.000 1.134 98 A CB -0.729 18.262 19.000 -0.016 0.000 1.129 98 A HN 1.091 nan 8.150 nan 0.000 0.539 99 A N 3.015 125.824 122.820 -0.020 0.000 2.571 99 A HA 0.423 4.741 4.320 -0.003 0.000 0.274 99 A C 0.375 177.955 177.584 -0.006 0.000 1.196 99 A CA -0.161 51.867 52.037 -0.016 0.000 0.957 99 A CB -0.055 18.927 19.000 -0.029 0.000 1.150 99 A HN 0.667 nan 8.150 nan 0.000 0.539 100 I N 1.209 121.778 120.570 -0.001 0.000 2.436 100 I HA 0.120 4.289 4.170 -0.003 0.000 0.289 100 I C 0.349 176.472 176.117 0.009 0.000 1.083 100 I CA -0.032 61.270 61.300 0.003 0.000 1.372 100 I CB 1.246 39.248 38.000 0.004 0.000 1.408 100 I HN 0.040 nan 8.210 nan 0.000 0.516 101 V N 7.327 127.246 119.914 0.008 0.000 2.953 101 V HA 0.781 4.899 4.120 -0.003 0.000 0.304 101 V C 0.725 176.824 176.094 0.008 0.000 1.073 101 V CA 0.829 63.135 62.300 0.010 0.000 1.064 101 V CB 1.030 32.859 31.823 0.011 0.000 1.047 101 V HN 1.060 nan 8.190 nan 0.000 0.478 102 G N 3.807 112.610 108.800 0.004 0.000 2.741 102 G HA2 0.056 4.014 3.960 -0.003 0.000 0.222 102 G HA3 0.056 4.014 3.960 -0.003 0.000 0.222 102 G C 0.817 175.714 174.900 -0.005 0.000 1.364 102 G CA 0.095 45.194 45.100 -0.001 0.000 0.866 102 G HN 2.005 nan 8.290 nan 0.000 0.555 103 A N -0.691 122.124 122.820 -0.009 0.000 1.917 103 A HA 0.190 4.509 4.320 -0.003 0.000 0.219 103 A C 3.064 180.649 177.584 0.003 0.000 1.182 103 A CA 3.831 55.861 52.037 -0.010 0.000 0.633 103 A CB -1.108 17.885 19.000 -0.011 0.000 0.819 103 A HN 2.544 nan 8.150 nan 0.000 0.448 104 A N -0.861 121.961 122.820 0.004 0.000 2.084 104 A HA 0.072 4.391 4.320 -0.003 0.000 0.221 104 A C 2.191 179.784 177.584 0.015 0.000 1.161 104 A CA 1.896 53.937 52.037 0.008 0.000 0.653 104 A CB -1.055 17.948 19.000 0.005 0.000 0.802 104 A HN 0.807 nan 8.150 nan 0.000 0.457 105 G N -1.174 107.639 108.800 0.022 0.000 2.683 105 G HA2 0.172 4.131 3.960 -0.003 0.000 0.213 105 G HA3 0.172 4.131 3.960 -0.003 0.000 0.213 105 G C 1.201 176.148 174.900 0.077 0.000 1.142 105 G CA 0.454 45.576 45.100 0.036 0.000 0.793 105 G HN 0.290 nan 8.290 nan 0.000 0.534 106 L N 0.563 121.839 121.223 0.087 0.000 1.944 106 L HA -0.056 4.282 4.340 -0.003 0.000 0.218 106 L C 2.835 179.812 176.870 0.178 0.000 1.075 106 L CA 1.262 56.209 54.840 0.179 0.000 0.767 106 L CB -1.234 40.877 42.059 0.085 0.000 0.890 106 L HN 0.108 nan 8.230 nan 0.000 0.434 107 L N -0.611 120.660 121.223 0.081 0.000 2.042 107 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 107 L C -0.236 176.630 176.870 -0.006 0.000 1.076 107 L CA 2.134 56.994 54.840 0.033 0.000 0.749 107 L CB -2.042 40.025 42.059 0.012 0.000 0.893 107 L HN 0.209 nan 8.230 nan 0.000 0.432 108 P HA -0.084 nan 4.420 nan 0.000 0.216 108 P C 1.666 178.934 177.300 -0.054 0.000 1.153 108 P CA 1.407 64.489 63.100 -0.029 0.000 0.848 108 P CB -0.057 31.632 31.700 -0.018 0.000 0.787 109 T N -0.123 114.410 114.554 -0.035 0.000 2.746 109 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 109 T C 1.731 176.271 174.700 -0.267 0.000 1.039 109 T CA 0.880 62.924 62.100 -0.093 0.000 1.142 109 T CB -0.894 67.990 68.868 0.027 0.000 0.866 109 T HN 0.041 nan 8.240 nan 0.000 0.444 110 L N 0.535 121.585 121.223 -0.289 0.000 2.083 110 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 110 L C 2.871 179.594 176.870 -0.244 0.000 1.083 110 L CA 1.355 55.946 54.840 -0.415 0.000 0.752 110 L CB -0.623 41.304 42.059 -0.220 0.000 0.899 110 L HN 0.285 nan 8.230 nan 0.000 0.433 111 A N -0.241 122.490 122.820 -0.148 0.000 1.908 111 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 111 A C 2.445 179.962 177.584 -0.112 0.000 1.181 111 A CA 1.789 53.761 52.037 -0.109 0.000 0.627 111 A CB -0.728 18.225 19.000 -0.078 0.000 0.818 111 A HN 0.514 nan 8.150 nan 0.000 0.445 112 A N -0.127 122.621 122.820 -0.120 0.000 1.902 112 A HA -0.091 4.228 4.320 -0.003 0.000 0.217 112 A C 2.142 179.656 177.584 -0.118 0.000 1.181 112 A CA 1.526 53.501 52.037 -0.103 0.000 0.623 112 A CB -0.607 18.335 19.000 -0.096 0.000 0.818 112 A HN 0.505 nan 8.150 nan 0.000 0.443 113 I N -0.821 119.641 120.570 -0.180 0.000 2.163 113 I HA -0.300 3.869 4.170 -0.003 0.000 0.243 113 I C 2.794 178.831 176.117 -0.133 0.000 1.085 113 I CA 1.590 62.779 61.300 -0.185 0.000 1.347 113 I CB -0.355 37.456 38.000 -0.314 0.000 1.044 113 I HN 0.315 nan 8.210 nan 0.000 0.408 114 R N 0.713 121.131 120.500 -0.136 0.000 2.096 114 R HA -0.099 4.240 4.340 -0.003 0.000 0.235 114 R C 2.166 178.425 176.300 -0.068 0.000 1.127 114 R CA 1.362 57.404 56.100 -0.096 0.000 0.968 114 R CB -0.429 29.816 30.300 -0.091 0.000 0.861 114 R HN 0.343 nan 8.270 nan 0.000 0.440 115 A N 0.349 123.130 122.820 -0.066 0.000 2.239 115 A HA 0.142 4.460 4.320 -0.003 0.000 0.209 115 A C 1.479 179.044 177.584 -0.032 0.000 1.171 115 A CA 0.829 52.839 52.037 -0.045 0.000 0.768 115 A CB -0.393 18.580 19.000 -0.044 0.000 0.790 115 A HN 0.487 nan 8.150 nan 0.000 0.478 116 G N -0.675 108.103 108.800 -0.037 0.000 2.155 116 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.257 116 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.257 116 G C 0.263 175.160 174.900 -0.005 0.000 0.983 116 G CA 0.551 45.641 45.100 -0.017 0.000 0.676 116 G HN 0.459 nan 8.290 nan 0.000 0.528 117 K N 0.379 120.767 120.400 -0.019 0.000 2.230 117 K HA 0.370 4.689 4.320 -0.003 0.000 0.253 117 K C 0.589 177.186 176.600 -0.006 0.000 1.008 117 K CA 0.043 56.326 56.287 -0.008 0.000 0.910 117 K CB 0.131 32.618 32.500 -0.022 0.000 0.994 117 K HN 0.102 nan 8.250 nan 0.000 0.495 118 T N 2.217 116.777 114.554 0.011 0.000 2.729 118 T HA 0.283 4.631 4.350 -0.003 0.000 0.296 118 T C 0.150 174.831 174.700 -0.032 0.000 0.928 118 T CA -0.421 61.682 62.100 0.005 0.000 1.045 118 T CB -0.057 68.841 68.868 0.051 0.000 0.902 118 T HN 0.158 nan 8.240 nan 0.000 0.500 119 I N 4.718 125.249 120.570 -0.066 0.000 2.315 119 I HA 0.247 4.416 4.170 -0.003 0.000 0.291 119 I C -0.402 175.649 176.117 -0.109 0.000 1.006 119 I CA -0.573 60.678 61.300 -0.083 0.000 1.265 119 I CB 1.125 39.069 38.000 -0.094 0.000 1.387 119 I HN 0.345 nan 8.210 nan 0.000 0.475 120 L N 7.600 128.766 121.223 -0.096 0.000 2.288 120 L HA 0.284 4.622 4.340 -0.003 0.000 0.283 120 L C -0.316 176.503 176.870 -0.086 0.000 1.072 120 L CA -0.301 54.472 54.840 -0.112 0.000 0.862 120 L CB 0.391 42.391 42.059 -0.099 0.000 1.245 120 L HN 0.390 nan 8.230 nan 0.000 0.432 121 L N 3.270 124.440 121.223 -0.089 0.000 2.454 121 L HA 0.338 4.676 4.340 -0.003 0.000 0.284 121 L C 1.110 177.966 176.870 -0.023 0.000 1.139 121 L CA 0.455 55.267 54.840 -0.046 0.000 0.911 121 L CB 0.504 42.535 42.059 -0.046 0.000 1.262 121 L HN 0.695 nan 8.230 nan 0.000 0.453 122 A N 3.751 126.563 122.820 -0.015 0.000 2.085 122 A HA 0.047 4.366 4.320 -0.003 0.000 0.208 122 A C 1.396 178.990 177.584 0.016 0.000 1.191 122 A CA 0.241 52.276 52.037 -0.004 0.000 0.799 122 A CB -0.268 18.719 19.000 -0.022 0.000 0.877 122 A HN 0.720 nan 8.150 nan 0.000 0.473 123 N N 1.461 120.173 118.700 0.020 0.000 3.105 123 N HA -0.043 4.695 4.740 -0.003 0.000 0.309 123 N C 1.153 176.685 175.510 0.036 0.000 1.291 123 N CA 0.530 53.598 53.050 0.030 0.000 1.153 123 N CB -0.580 37.933 38.487 0.044 0.000 1.447 123 N HN 0.575 nan 8.380 nan 0.000 0.555 124 K N -0.775 119.652 120.400 0.045 0.000 2.366 124 K HA -0.218 4.100 4.320 -0.003 0.000 0.202 124 K C 0.575 177.198 176.600 0.038 0.000 1.045 124 K CA 1.521 57.845 56.287 0.061 0.000 0.934 124 K CB -0.019 32.562 32.500 0.134 0.000 0.746 124 K HN 0.295 nan 8.250 nan 0.000 0.470 125 E N 1.323 121.535 120.200 0.020 0.000 2.427 125 E HA -0.094 4.255 4.350 -0.003 0.000 0.196 125 E C 1.842 178.394 176.600 -0.079 0.000 1.028 125 E CA 1.089 57.486 56.400 -0.005 0.000 0.864 125 E CB 0.145 29.845 29.700 0.001 0.000 0.813 125 E HN 0.573 nan 8.360 nan 0.000 0.514 126 S N 0.099 115.729 115.700 -0.116 0.000 2.489 126 S HA 0.006 4.475 4.470 -0.003 0.000 0.228 126 S C 1.765 176.046 174.600 -0.531 0.000 0.995 126 S CA 0.343 58.352 58.200 -0.318 0.000 0.934 126 S CB -0.124 62.956 63.200 -0.200 0.000 0.771 126 S HN 0.214 nan 8.310 nan 0.000 0.522 127 L N 0.711 121.766 121.223 -0.279 0.000 2.307 127 L HA 0.126 4.465 4.340 -0.003 0.000 0.211 127 L C 2.437 179.195 176.870 -0.186 0.000 1.099 127 L CA 0.352 55.027 54.840 -0.276 0.000 0.816 127 L CB -0.357 41.655 42.059 -0.078 0.000 0.952 127 L HN 0.229 nan 8.230 nan 0.000 0.455 128 V N 0.107 119.985 119.914 -0.059 0.000 2.490 128 V HA -0.250 3.869 4.120 -0.003 0.000 0.250 128 V C 2.577 178.645 176.094 -0.044 0.000 1.061 128 V CA 2.413 64.740 62.300 0.046 0.000 1.064 128 V CB -0.634 31.221 31.823 0.053 0.000 0.670 128 V HN 0.677 nan 8.190 nan 0.000 0.461 129 T N -4.808 109.637 114.554 -0.181 0.000 3.034 129 T HA -0.007 4.342 4.350 -0.003 0.000 0.248 129 T C 1.112 175.616 174.700 -0.325 0.000 1.040 129 T CA 0.778 62.755 62.100 -0.205 0.000 1.107 129 T CB -0.173 68.585 68.868 -0.183 0.000 0.932 129 T HN 0.425 nan 8.240 nan 0.000 0.474 130 C N 2.173 121.151 119.300 -0.538 0.000 2.859 130 C HA 0.674 5.132 4.460 -0.003 0.000 0.256 130 C C 2.427 176.958 174.990 -0.764 0.000 1.660 130 C CA -1.049 57.593 59.018 -0.626 0.000 1.755 130 C CB -0.877 26.388 27.740 -0.792 0.000 3.127 130 C HN 0.679 nan 8.230 nan 0.000 0.494 131 G N 2.095 110.310 108.800 -0.975 0.000 2.574 131 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.220 131 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.220 131 G C 1.663 175.684 174.900 -1.465 0.000 1.173 131 G CA 1.734 45.852 45.100 -1.636 0.000 0.772 131 G HN 0.562 nan 8.290 nan 0.000 0.585 132 R N 0.553 120.177 120.500 -1.460 0.000 2.070 132 R HA 0.026 4.365 4.340 -0.003 0.000 0.232 132 R C 2.660 178.782 176.300 -0.298 0.000 1.138 132 R CA 1.662 57.331 56.100 -0.719 0.000 0.936 132 R CB -0.892 29.175 30.300 -0.388 0.000 0.839 132 R HN 0.388 nan 8.270 nan 0.000 0.429 133 L N -0.469 120.620 121.223 -0.223 0.000 1.990 133 L HA -0.211 4.127 4.340 -0.003 0.000 0.213 133 L C 2.601 179.533 176.870 0.103 0.000 1.072 133 L CA 1.938 56.759 54.840 -0.031 0.000 0.755 133 L CB -0.736 41.337 42.059 0.023 0.000 0.889 133 L HN 0.214 nan 8.230 nan 0.000 0.432 134 F N -0.971 118.845 119.950 -0.224 0.000 2.075 134 F HA -0.275 4.252 4.527 -0.001 0.000 0.297 134 F C 2.724 178.450 175.800 -0.122 0.000 1.113 134 F CA 0.591 58.491 58.000 -0.167 0.000 1.218 134 F CB -0.158 38.731 39.000 -0.185 0.000 0.984 134 F HN 0.079 nan 8.300 nan 0.000 0.472 135 M N -0.069 119.567 119.600 0.061 0.000 2.159 135 M HA -0.212 4.267 4.480 -0.003 0.000 0.263 135 M C 1.610 177.946 176.300 0.060 0.000 1.063 135 M CA 1.473 56.824 55.300 0.085 0.000 1.110 135 M CB -1.244 31.442 32.600 0.144 0.000 1.374 135 M HN 0.048 nan 8.290 nan 0.000 0.411 136 D N 0.471 120.882 120.400 0.019 0.000 2.092 136 D HA -0.078 4.560 4.640 -0.003 0.000 0.193 136 D C 2.029 178.308 176.300 -0.035 0.000 0.994 136 D CA 1.870 55.867 54.000 -0.005 0.000 0.828 136 D CB -0.214 40.578 40.800 -0.014 0.000 0.963 136 D HN 0.340 nan 8.370 nan 0.000 0.450 137 A N 0.523 123.317 122.820 -0.042 0.000 1.933 137 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 137 A C 2.536 180.070 177.584 -0.083 0.000 1.175 137 A CA 1.202 53.191 52.037 -0.079 0.000 0.628 137 A CB -0.698 18.226 19.000 -0.127 0.000 0.814 137 A HN 0.156 nan 8.150 nan 0.000 0.444 138 V N 0.143 120.023 119.914 -0.056 0.000 2.343 138 V HA -0.264 3.855 4.120 -0.003 0.000 0.247 138 V C 2.537 178.619 176.094 -0.021 0.000 1.051 138 V CA 2.403 64.694 62.300 -0.016 0.000 1.036 138 V CB -0.590 31.267 31.823 0.058 0.000 0.654 138 V HN 0.702 nan 8.190 nan 0.000 0.451 139 K N -0.006 120.332 120.400 -0.103 0.000 2.062 139 K HA -0.227 4.091 4.320 -0.003 0.000 0.205 139 K C 2.185 178.628 176.600 -0.262 0.000 1.051 139 K CA 1.484 57.534 56.287 -0.394 0.000 0.941 139 K CB -0.092 32.106 32.500 -0.503 0.000 0.719 139 K HN 0.355 nan 8.250 nan 0.000 0.440 140 Q N 0.434 120.143 119.800 -0.152 0.000 2.500 140 Q HA -0.055 4.284 4.340 -0.003 0.000 0.213 140 Q C 1.027 176.979 176.000 -0.079 0.000 0.974 140 Q CA 1.452 57.191 55.803 -0.106 0.000 0.918 140 Q CB 0.155 28.847 28.738 -0.077 0.000 0.980 140 Q HN 0.393 nan 8.270 nan 0.000 0.505 141 S N -2.593 113.064 115.700 -0.072 0.000 2.687 141 S HA 0.253 4.722 4.470 -0.003 0.000 0.247 141 S C 0.201 174.793 174.600 -0.013 0.000 1.050 141 S CA -0.304 57.871 58.200 -0.042 0.000 1.063 141 S CB 0.416 63.587 63.200 -0.047 0.000 1.039 141 S HN 0.165 nan 8.310 nan 0.000 0.580 142 K N 0.903 121.298 120.400 -0.009 0.000 3.209 142 K HA -0.128 4.190 4.320 -0.003 0.000 0.289 142 K C 0.327 176.984 176.600 0.094 0.000 1.191 142 K CA 0.897 57.225 56.287 0.069 0.000 0.851 142 K CB -2.784 29.761 32.500 0.075 0.000 1.242 142 K HN 0.840 nan 8.250 nan 0.000 0.480 143 A N 1.346 124.196 122.820 0.050 0.000 2.520 143 A HA 0.198 4.517 4.320 -0.003 0.000 0.245 143 A C 0.600 178.217 177.584 0.055 0.000 1.072 143 A CA 0.122 52.178 52.037 0.032 0.000 0.761 143 A CB 0.312 19.300 19.000 -0.021 0.000 1.004 143 A HN 0.250 nan 8.150 nan 0.000 0.499 144 Q N 2.234 122.060 119.800 0.043 0.000 2.307 144 Q HA 0.485 4.823 4.340 -0.003 0.000 0.259 144 Q C -1.129 174.818 176.000 -0.089 0.000 0.998 144 Q CA 0.353 56.158 55.803 0.003 0.000 0.923 144 Q CB 0.381 29.139 28.738 0.032 0.000 1.196 144 Q HN 0.636 nan 8.270 nan 0.000 0.416 145 L N 5.604 126.760 121.223 -0.113 0.000 2.292 145 L HA 0.429 4.768 4.340 -0.003 0.000 0.284 145 L C -0.626 176.049 176.870 -0.325 0.000 1.065 145 L CA -0.567 54.175 54.840 -0.164 0.000 0.806 145 L CB 0.735 42.730 42.059 -0.106 0.000 1.175 145 L HN 0.618 nan 8.230 nan 0.000 0.431 146 L N 6.337 127.336 121.223 -0.372 0.000 2.388 146 L HA 0.391 4.729 4.340 -0.003 0.000 0.267 146 L C -2.258 174.390 176.870 -0.370 0.000 0.995 146 L CA -1.826 52.655 54.840 -0.599 0.000 0.864 146 L CB 1.906 43.608 42.059 -0.595 0.000 1.216 146 L HN 0.354 nan 8.230 nan 0.000 0.430 147 P HA 0.034 nan 4.420 nan 0.000 0.271 147 P C 0.577 177.838 177.300 -0.064 0.000 1.226 147 P CA -0.087 62.946 63.100 -0.112 0.000 0.765 147 P CB 2.080 33.785 31.700 0.008 0.000 0.835 148 V N 2.635 122.529 119.914 -0.033 0.000 2.878 148 V HA -0.050 4.068 4.120 -0.003 0.000 0.250 148 V C 1.358 177.447 176.094 -0.008 0.000 1.075 148 V CA 0.745 63.027 62.300 -0.029 0.000 1.096 148 V CB -0.896 30.900 31.823 -0.045 0.000 0.724 148 V HN 0.634 nan 8.190 nan 0.000 0.467 149 D N 0.619 121.043 120.400 0.039 0.000 2.583 149 D HA -0.122 4.517 4.640 -0.003 0.000 0.232 149 D C 1.469 177.748 176.300 -0.034 0.000 1.128 149 D CA 0.884 54.895 54.000 0.020 0.000 0.859 149 D CB 1.269 42.143 40.800 0.123 0.000 1.169 149 D HN 0.173 nan 8.370 nan 0.000 0.481 150 S N 3.183 118.816 115.700 -0.111 0.000 2.374 150 S HA -0.237 4.232 4.470 -0.003 0.000 0.227 150 S C 1.443 175.979 174.600 -0.106 0.000 1.037 150 S CA 1.764 59.861 58.200 -0.172 0.000 1.024 150 S CB -0.008 62.984 63.200 -0.348 0.000 0.861 150 S HN 0.554 nan 8.310 nan 0.000 0.456 151 E N 0.369 120.488 120.200 -0.134 0.000 2.028 151 E HA -0.062 4.287 4.350 -0.003 0.000 0.190 151 E C 2.160 178.764 176.600 0.007 0.000 0.984 151 E CA 1.525 57.868 56.400 -0.094 0.000 0.800 151 E CB -0.403 29.176 29.700 -0.201 0.000 0.758 151 E HN 0.620 nan 8.360 nan 0.000 0.448 152 H N -0.260 118.907 119.070 0.161 0.000 2.423 152 H HA -0.033 4.521 4.556 -0.003 0.000 0.297 152 H C 1.886 177.389 175.328 0.291 0.000 1.075 152 H CA 1.443 57.672 56.048 0.302 0.000 1.342 152 H CB -0.362 29.534 29.762 0.223 0.000 1.395 152 H HN 0.162 nan 8.280 nan 0.000 0.530 153 N N 0.891 119.732 118.700 0.236 0.000 2.188 153 N HA -0.085 4.653 4.740 -0.003 0.000 0.184 153 N C 2.041 177.617 175.510 0.110 0.000 1.018 153 N CA 1.322 54.455 53.050 0.138 0.000 0.858 153 N CB -0.091 38.410 38.487 0.024 0.000 0.989 153 N HN 0.233 nan 8.380 nan 0.000 0.426 154 A N 0.473 123.350 122.820 0.095 0.000 1.902 154 A HA -0.064 4.255 4.320 -0.003 0.000 0.217 154 A C 2.214 179.824 177.584 0.042 0.000 1.181 154 A CA 1.153 53.233 52.037 0.072 0.000 0.623 154 A CB -0.741 18.331 19.000 0.120 0.000 0.818 154 A HN 0.407 nan 8.150 nan 0.000 0.443 155 I N -2.114 118.481 120.570 0.041 0.000 2.252 155 I HA -0.195 3.974 4.170 -0.003 0.000 0.245 155 I C 2.322 178.361 176.117 -0.130 0.000 1.102 155 I CA 1.391 62.611 61.300 -0.133 0.000 1.385 155 I CB -0.385 37.420 38.000 -0.325 0.000 1.064 155 I HN 0.418 nan 8.210 nan 0.000 0.414 156 F N 1.905 121.828 119.950 -0.046 0.000 2.065 156 F HA -0.320 4.205 4.527 -0.003 0.000 0.298 156 F C 2.671 178.475 175.800 0.007 0.000 1.112 156 F CA 1.924 59.947 58.000 0.038 0.000 1.212 156 F CB -0.367 38.703 39.000 0.117 0.000 0.975 156 F HN 0.046 nan 8.300 nan 0.000 0.476 157 Q N -0.756 119.136 119.800 0.153 0.000 2.291 157 Q HA -0.145 4.194 4.340 -0.003 0.000 0.206 157 Q C 1.962 177.972 176.000 0.016 0.000 0.976 157 Q CA 1.476 57.321 55.803 0.070 0.000 0.875 157 Q CB -0.234 28.483 28.738 -0.034 0.000 0.927 157 Q HN 0.332 nan 8.270 nan 0.000 0.450 158 S N -0.121 115.565 115.700 -0.022 0.000 2.575 158 S HA 0.087 4.555 4.470 -0.003 0.000 0.215 158 S C 0.166 174.780 174.600 0.023 0.000 0.966 158 S CA -0.154 58.050 58.200 0.006 0.000 0.911 158 S CB 0.275 63.467 63.200 -0.014 0.000 0.780 158 S HN 0.080 nan 8.310 nan 0.000 0.514 159 L N 3.196 124.363 121.223 -0.094 0.000 2.379 159 L HA 0.482 4.820 4.340 -0.003 0.000 0.269 159 L C -2.102 174.761 176.870 -0.012 0.000 1.084 159 L CA -2.326 52.453 54.840 -0.103 0.000 0.802 159 L CB 0.091 41.982 42.059 -0.279 0.000 1.175 159 L HN -0.039 nan 8.230 nan 0.000 0.448 160 P HA 0.017 nan 4.420 nan 0.000 0.272 160 P C 0.031 177.354 177.300 0.039 0.000 1.223 160 P CA -0.317 62.828 63.100 0.074 0.000 0.784 160 P CB 0.683 32.454 31.700 0.119 0.000 0.923 161 Q N 1.737 121.586 119.800 0.082 0.000 2.077 161 Q HA -0.165 4.174 4.340 -0.003 0.000 0.206 161 Q C -0.805 175.325 176.000 0.217 0.000 0.989 161 Q CA 2.466 58.376 55.803 0.179 0.000 0.853 161 Q CB -1.634 27.195 28.738 0.152 0.000 0.907 161 Q HN 0.381 nan 8.270 nan 0.000 0.418 162 P HA -0.153 nan 4.420 nan 0.000 0.217 162 P C 0.917 178.272 177.300 0.092 0.000 1.148 162 P CA 1.275 64.427 63.100 0.087 0.000 0.828 162 P CB -0.043 31.683 31.700 0.044 0.000 0.783 163 I N -1.307 119.292 120.570 0.049 0.000 2.400 163 I HA -0.176 3.992 4.170 -0.003 0.000 0.248 163 I C 2.390 178.494 176.117 -0.022 0.000 1.109 163 I CA 1.009 62.305 61.300 -0.007 0.000 1.425 163 I CB -0.567 37.410 38.000 -0.037 0.000 1.094 163 I HN -0.061 nan 8.210 nan 0.000 0.425 164 Q N 0.057 119.814 119.800 -0.070 0.000 2.112 164 Q HA -0.181 4.157 4.340 -0.003 0.000 0.206 164 Q C 0.293 176.332 176.000 0.066 0.000 0.987 164 Q CA 1.297 56.964 55.803 -0.228 0.000 0.858 164 Q CB -0.250 28.351 28.738 -0.228 0.000 0.905 164 Q HN 0.555 nan 8.270 nan 0.000 0.420 165 H N -0.038 119.140 119.070 0.179 0.000 2.505 165 H HA 0.129 4.683 4.556 -0.002 0.000 0.355 165 H C -0.045 175.300 175.328 0.027 0.000 1.179 165 H CA -0.090 56.087 56.048 0.214 0.000 1.343 165 H CB 0.714 30.625 29.762 0.248 0.000 1.501 165 H HN 0.158 nan 8.280 nan 0.000 0.569 166 N N -0.829 117.924 118.700 0.088 0.000 2.725 166 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 166 N C -1.010 174.042 175.510 -0.763 0.000 1.103 166 N CA 0.046 52.866 53.050 -0.382 0.000 0.707 166 N CB -1.367 36.998 38.487 -0.203 0.000 1.043 166 N HN 0.309 nan 8.380 nan 0.000 0.553 167 L N 0.042 121.076 121.223 -0.316 0.000 2.477 167 L HA 0.474 4.813 4.340 -0.003 0.000 0.272 167 L C 1.422 178.164 176.870 -0.213 0.000 1.157 167 L CA 1.728 56.462 54.840 -0.177 0.000 0.889 167 L CB 0.284 42.370 42.059 0.044 0.000 1.158 167 L HN 0.464 nan 8.230 nan 0.000 0.473 168 G N 3.559 112.265 108.800 -0.157 0.000 2.316 168 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.203 168 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.203 168 G C 0.311 175.300 174.900 0.148 0.000 0.999 168 G CA 0.369 45.485 45.100 0.026 0.000 0.649 168 G HN 0.860 nan 8.290 nan 0.000 0.489 169 Y N -0.433 119.919 120.300 0.086 0.000 2.672 169 Y HA 0.813 5.361 4.550 -0.003 0.000 0.252 169 Y C 1.002 176.948 175.900 0.077 0.000 1.132 169 Y CA -0.292 57.857 58.100 0.081 0.000 1.228 169 Y CB -0.348 38.155 38.460 0.072 0.000 1.310 169 Y HN 0.663 nan 8.280 nan 0.000 0.549 170 A N 1.035 123.768 122.820 -0.144 0.000 2.322 170 A HA 0.299 4.618 4.320 -0.003 0.000 0.269 170 A C -0.591 177.002 177.584 0.014 0.000 1.094 170 A CA -0.262 51.740 52.037 -0.058 0.000 0.807 170 A CB 0.258 19.192 19.000 -0.111 0.000 1.047 170 A HN 0.322 nan 8.150 nan 0.000 0.487 171 D N 1.885 122.303 120.400 0.029 0.000 2.339 171 D HA 0.273 4.912 4.640 -0.003 0.000 0.241 171 D C 1.139 177.444 176.300 0.008 0.000 1.183 171 D CA -0.070 53.947 54.000 0.027 0.000 0.859 171 D CB 0.514 41.335 40.800 0.035 0.000 1.067 171 D HN 0.435 nan 8.370 nan 0.000 0.484 172 L N 2.976 124.197 121.223 -0.005 0.000 1.970 172 L HA -0.159 4.179 4.340 -0.003 0.000 0.212 172 L C 2.279 179.129 176.870 -0.033 0.000 1.071 172 L CA 1.244 56.063 54.840 -0.035 0.000 0.751 172 L CB -0.337 41.689 42.059 -0.056 0.000 0.889 172 L HN 0.533 nan 8.230 nan 0.000 0.432 173 E N 0.042 120.227 120.200 -0.024 0.000 2.085 173 E HA -0.324 4.025 4.350 -0.003 0.000 0.194 173 E C 2.200 178.801 176.600 0.002 0.000 0.994 173 E CA 1.451 57.841 56.400 -0.016 0.000 0.801 173 E CB -0.054 29.640 29.700 -0.011 0.000 0.743 173 E HN 0.402 nan 8.360 nan 0.000 0.453 174 Q N -0.035 119.770 119.800 0.009 0.000 2.364 174 Q HA -0.136 4.202 4.340 -0.003 0.000 0.209 174 Q C 0.361 176.375 176.000 0.024 0.000 0.977 174 Q CA 1.228 57.041 55.803 0.018 0.000 0.885 174 Q CB 0.078 28.830 28.738 0.023 0.000 0.941 174 Q HN 0.226 nan 8.270 nan 0.000 0.464 175 N N -1.095 117.620 118.700 0.025 0.000 2.273 175 N HA 0.198 4.936 4.740 -0.003 0.000 0.231 175 N C -0.101 175.460 175.510 0.085 0.000 1.134 175 N CA 0.547 53.625 53.050 0.046 0.000 0.856 175 N CB 1.313 39.826 38.487 0.042 0.000 1.068 175 N HN 0.301 nan 8.380 nan 0.000 0.510 176 G N -0.381 108.459 108.800 0.067 0.000 2.153 176 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.252 176 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.252 176 G C -0.147 174.811 174.900 0.095 0.000 0.994 176 G CA 0.140 45.305 45.100 0.109 0.000 0.698 176 G HN 0.203 nan 8.290 nan 0.000 0.521 177 V N 0.655 120.537 119.914 -0.054 0.000 2.406 177 V HA 0.375 4.493 4.120 -0.003 0.000 0.272 177 V C 1.576 177.567 176.094 -0.172 0.000 1.043 177 V CA -0.041 62.104 62.300 -0.260 0.000 0.915 177 V CB 1.528 33.160 31.823 -0.318 0.000 0.988 177 V HN 0.086 nan 8.190 nan 0.000 0.466 178 V N 3.594 123.399 119.914 -0.182 0.000 2.374 178 V HA 0.078 4.197 4.120 -0.003 0.000 0.241 178 V C 0.880 176.898 176.094 -0.127 0.000 1.034 178 V CA 1.557 63.789 62.300 -0.114 0.000 1.037 178 V CB 0.447 32.220 31.823 -0.082 0.000 0.682 178 V HN 0.971 nan 8.190 nan 0.000 0.463 179 S N -1.666 113.932 115.700 -0.171 0.000 2.615 179 S HA 0.641 5.109 4.470 -0.003 0.000 0.269 179 S C -1.229 173.254 174.600 -0.195 0.000 1.161 179 S CA -0.696 57.413 58.200 -0.151 0.000 0.817 179 S CB 2.033 65.174 63.200 -0.099 0.000 1.131 179 S HN 0.059 nan 8.310 nan 0.000 0.467 180 I N 1.469 121.941 120.570 -0.163 0.000 2.362 180 I HA 0.359 4.528 4.170 -0.003 0.000 0.289 180 I C -0.946 175.113 176.117 -0.097 0.000 0.994 180 I CA -0.810 60.383 61.300 -0.179 0.000 1.158 180 I CB 1.393 39.275 38.000 -0.197 0.000 1.315 180 I HN 0.497 nan 8.210 nan 0.000 0.451 181 L N 7.366 128.533 121.223 -0.093 0.000 2.272 181 L HA 0.382 4.720 4.340 -0.003 0.000 0.284 181 L C -0.535 176.336 176.870 0.002 0.000 1.045 181 L CA -0.644 54.171 54.840 -0.041 0.000 0.842 181 L CB 0.903 42.923 42.059 -0.066 0.000 1.224 181 L HN 0.413 nan 8.230 nan 0.000 0.430 182 L N 4.540 125.790 121.223 0.046 0.000 2.265 182 L HA 0.441 4.779 4.340 -0.003 0.000 0.288 182 L C 0.489 177.414 176.870 0.091 0.000 1.058 182 L CA 0.318 55.206 54.840 0.079 0.000 0.809 182 L CB 1.397 43.528 42.059 0.120 0.000 1.179 182 L HN 0.639 nan 8.230 nan 0.000 0.429 183 T N 1.733 116.353 114.554 0.109 0.000 2.895 183 T HA 0.937 5.286 4.350 -0.003 0.000 0.283 183 T C -0.019 174.769 174.700 0.147 0.000 1.014 183 T CA -0.393 61.800 62.100 0.155 0.000 1.037 183 T CB 1.737 70.743 68.868 0.229 0.000 1.006 183 T HN 0.864 nan 8.240 nan 0.000 0.468 184 G N -0.203 108.674 108.800 0.128 0.000 2.690 184 G HA2 0.480 4.439 3.960 -0.003 0.000 0.293 184 G HA3 0.480 4.439 3.960 -0.003 0.000 0.293 184 G C 0.552 175.473 174.900 0.035 0.000 1.399 184 G CA -0.255 44.890 45.100 0.076 0.000 0.890 184 G HN 0.916 nan 8.290 nan 0.000 0.485 185 S N -0.627 115.062 115.700 -0.019 0.000 2.428 185 S HA 0.288 4.757 4.470 -0.003 0.000 0.230 185 S C 1.961 176.488 174.600 -0.122 0.000 1.014 185 S CA 1.340 59.475 58.200 -0.108 0.000 0.957 185 S CB -0.080 62.984 63.200 -0.226 0.000 0.784 185 S HN 2.609 nan 8.310 nan 0.000 0.499 186 G N 0.362 109.080 108.800 -0.137 0.000 2.194 186 G HA2 0.231 4.189 3.960 -0.003 0.000 0.236 186 G HA3 0.231 4.189 3.960 -0.003 0.000 0.236 186 G C 1.170 176.073 174.900 0.004 0.000 0.987 186 G CA 0.227 45.267 45.100 -0.100 0.000 0.635 186 G HN 1.889 nan 8.290 nan 0.000 0.520 187 G N -0.200 108.505 108.800 -0.157 0.000 2.741 187 G HA2 0.136 4.094 3.960 -0.003 0.000 0.222 187 G HA3 0.136 4.094 3.960 -0.003 0.000 0.222 187 G C -0.701 174.024 174.900 -0.291 0.000 1.364 187 G CA 0.413 45.360 45.100 -0.255 0.000 0.866 187 G HN 0.896 nan 8.290 nan 0.000 0.555 188 P HA 0.077 nan 4.420 nan 0.000 0.225 188 P C 1.178 178.378 177.300 -0.167 0.000 1.156 188 P CA 1.182 64.040 63.100 -0.404 0.000 0.787 188 P CB -0.001 31.343 31.700 -0.594 0.000 0.802 189 F N -0.291 119.596 119.950 -0.105 0.000 2.713 189 F HA 0.332 4.857 4.527 -0.003 0.000 0.294 189 F C 2.452 178.220 175.800 -0.053 0.000 1.152 189 F CA -0.816 57.114 58.000 -0.117 0.000 1.385 189 F CB -0.202 38.674 39.000 -0.206 0.000 0.981 189 F HN -0.197 nan 8.300 nan 0.000 0.514 190 R N 1.295 121.874 120.500 0.133 0.000 2.083 190 R HA -0.152 4.186 4.340 -0.003 0.000 0.237 190 R C 1.335 177.682 176.300 0.078 0.000 1.137 190 R CA 1.693 57.874 56.100 0.136 0.000 0.951 190 R CB 0.013 30.363 30.300 0.083 0.000 0.851 190 R HN 0.350 nan 8.270 nan 0.000 0.434 191 E N -0.594 119.636 120.200 0.050 0.000 2.476 191 E HA 0.071 4.419 4.350 -0.003 0.000 0.196 191 E C -0.577 176.026 176.600 0.005 0.000 1.029 191 E CA -0.178 56.236 56.400 0.022 0.000 0.896 191 E CB 0.969 30.676 29.700 0.011 0.000 1.012 191 E HN 0.196 nan 8.360 nan 0.000 0.475 192 T N 3.150 117.710 114.554 0.010 0.000 2.916 192 T HA 0.101 4.450 4.350 -0.003 0.000 0.303 192 T C -2.370 172.292 174.700 -0.063 0.000 1.025 192 T CA -1.075 61.000 62.100 -0.041 0.000 1.142 192 T CB 0.681 69.490 68.868 -0.099 0.000 0.947 192 T HN -0.062 nan 8.240 nan 0.000 0.544 193 P HA 0.142 nan 4.420 nan 0.000 0.267 193 P C 1.019 178.273 177.300 -0.077 0.000 1.205 193 P CA -0.158 62.905 63.100 -0.061 0.000 0.765 193 P CB 0.370 32.037 31.700 -0.054 0.000 0.828 194 L N 2.164 123.349 121.223 -0.064 0.000 2.089 194 L HA -0.295 4.044 4.340 -0.003 0.000 0.213 194 L C 2.084 178.917 176.870 -0.062 0.000 1.079 194 L CA 1.683 56.484 54.840 -0.065 0.000 0.758 194 L CB -0.503 41.526 42.059 -0.050 0.000 0.891 194 L HN 0.378 nan 8.230 nan 0.000 0.433 195 R N 0.153 120.620 120.500 -0.056 0.000 2.159 195 R HA -0.129 4.210 4.340 -0.003 0.000 0.237 195 R C 1.496 177.757 176.300 -0.065 0.000 1.131 195 R CA 1.134 57.204 56.100 -0.050 0.000 0.982 195 R CB -0.653 29.622 30.300 -0.042 0.000 0.868 195 R HN 0.384 nan 8.270 nan 0.000 0.453 196 D N -0.546 119.796 120.400 -0.096 0.000 2.350 196 D HA 0.076 4.714 4.640 -0.003 0.000 0.213 196 D C 1.546 177.727 176.300 -0.197 0.000 1.031 196 D CA 0.195 54.115 54.000 -0.133 0.000 0.861 196 D CB 0.101 40.810 40.800 -0.151 0.000 0.926 196 D HN 0.156 nan 8.370 nan 0.000 0.520 197 L N 0.800 121.919 121.223 -0.173 0.000 2.079 197 L HA -0.146 4.193 4.340 -0.003 0.000 0.210 197 L C 2.392 179.247 176.870 -0.026 0.000 1.081 197 L CA 1.163 55.896 54.840 -0.178 0.000 0.752 197 L CB -0.423 41.633 42.059 -0.004 0.000 0.896 197 L HN 0.009 nan 8.230 nan 0.000 0.433 198 A N -0.338 122.481 122.820 -0.001 0.000 2.070 198 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 198 A C 2.260 179.869 177.584 0.041 0.000 1.159 198 A CA 2.003 54.065 52.037 0.041 0.000 0.656 198 A CB -0.681 18.328 19.000 0.014 0.000 0.800 198 A HN 0.524 nan 8.150 nan 0.000 0.453 199 T N -3.826 110.713 114.554 -0.025 0.000 3.069 199 T HA 0.315 4.663 4.350 -0.003 0.000 0.252 199 T C 0.645 175.319 174.700 -0.043 0.000 1.053 199 T CA -0.342 61.746 62.100 -0.019 0.000 0.964 199 T CB -0.361 68.482 68.868 -0.042 0.000 1.005 199 T HN 0.098 nan 8.240 nan 0.000 0.532 200 M N 2.754 122.266 119.600 -0.147 0.000 2.250 200 M HA 0.236 4.715 4.480 -0.003 0.000 0.337 200 M C 0.685 177.050 176.300 0.109 0.000 1.161 200 M CA 0.383 55.540 55.300 -0.237 0.000 1.088 200 M CB 0.268 32.335 32.600 -0.888 0.000 1.639 200 M HN 0.176 nan 8.290 nan 0.000 0.447 201 T N 3.204 117.832 114.554 0.123 0.000 2.927 201 T HA 0.335 4.683 4.350 -0.003 0.000 0.281 201 T C -1.679 173.161 174.700 0.233 0.000 0.998 201 T CA -1.892 60.298 62.100 0.149 0.000 1.019 201 T CB 1.217 70.113 68.868 0.047 0.000 1.061 201 T HN 0.371 nan 8.240 nan 0.000 0.518 202 P HA -0.070 nan 4.420 nan 0.000 0.215 202 P C 0.952 178.297 177.300 0.075 0.000 1.153 202 P CA 0.969 64.008 63.100 -0.102 0.000 0.853 202 P CB 0.176 31.653 31.700 -0.370 0.000 0.788 203 D N -0.964 119.457 120.400 0.034 0.000 2.144 203 D HA -0.145 4.493 4.640 -0.003 0.000 0.200 203 D C 2.024 178.364 176.300 0.066 0.000 0.978 203 D CA 1.105 55.128 54.000 0.038 0.000 0.833 203 D CB -0.310 40.499 40.800 0.015 0.000 0.961 203 D HN 0.341 nan 8.370 nan 0.000 0.470 204 Q N 0.373 120.243 119.800 0.116 0.000 2.083 204 Q HA 0.010 4.349 4.340 -0.003 0.000 0.198 204 Q C 2.199 178.277 176.000 0.130 0.000 0.969 204 Q CA 1.177 57.073 55.803 0.155 0.000 0.838 204 Q CB -0.058 28.811 28.738 0.217 0.000 0.900 204 Q HN 0.169 nan 8.270 nan 0.000 0.436 205 A N 0.086 123.046 122.820 0.233 0.000 2.067 205 A HA -0.132 4.187 4.320 -0.003 0.000 0.219 205 A C 1.934 179.469 177.584 -0.081 0.000 1.158 205 A CA 0.842 52.861 52.037 -0.030 0.000 0.661 205 A CB -0.460 18.753 19.000 0.355 0.000 0.801 205 A HN 0.461 nan 8.150 nan 0.000 0.452 206 C N -0.371 118.945 119.300 0.027 0.000 2.626 206 C HA 0.215 4.673 4.460 -0.003 0.000 0.266 206 C C 1.217 176.187 174.990 -0.033 0.000 1.317 206 C CA -0.482 58.543 59.018 0.011 0.000 1.716 206 C CB -1.532 26.235 27.740 0.045 0.000 1.819 206 C HN 0.357 nan 8.230 nan 0.000 0.578 207 R N 1.692 122.145 120.500 -0.080 0.000 2.419 207 R HA 0.095 4.433 4.340 -0.003 0.000 0.305 207 R C 0.157 176.365 176.300 -0.153 0.000 1.242 207 R CA -0.105 55.944 56.100 -0.085 0.000 1.105 207 R CB -0.204 30.052 30.300 -0.073 0.000 1.116 207 R HN 0.567 nan 8.270 nan 0.000 0.523 208 H N 5.589 124.525 119.070 -0.223 0.000 2.929 208 H HA 0.030 4.584 4.556 -0.003 0.000 0.317 208 H C -1.269 173.864 175.328 -0.325 0.000 1.031 208 H CA -1.308 54.541 56.048 -0.331 0.000 1.466 208 H CB 1.402 30.902 29.762 -0.437 0.000 1.482 208 H HN 0.391 nan 8.280 nan 0.000 0.561 209 P HA -0.219 nan 4.420 nan 0.000 0.217 209 P C 0.080 177.236 177.300 -0.239 0.000 1.162 209 P CA 1.727 64.566 63.100 -0.435 0.000 0.901 209 P CB 0.724 32.120 31.700 -0.506 0.000 0.793 210 N N -1.400 117.176 118.700 -0.206 0.000 2.648 210 N HA 0.127 4.865 4.740 -0.003 0.000 0.234 210 N C 0.550 176.181 175.510 0.202 0.000 1.034 210 N CA -0.095 52.998 53.050 0.072 0.000 1.205 210 N CB -0.661 38.002 38.487 0.293 0.000 1.573 210 N HN 0.275 nan 8.380 nan 0.000 0.615 211 W N 0.508 121.910 121.300 0.170 0.000 2.298 211 W HA 0.703 5.362 4.660 -0.002 0.000 0.358 211 W C 0.135 176.609 176.519 -0.077 0.000 1.241 211 W CA -1.010 56.332 57.345 -0.006 0.000 1.385 211 W CB 0.296 29.700 29.460 -0.093 0.000 1.225 211 W HN -0.163 nan 8.180 nan 0.000 0.654 212 S N 2.137 117.887 115.700 0.083 0.000 2.541 212 S HA 0.770 5.239 4.470 -0.003 0.000 0.283 212 S C -0.283 174.314 174.600 -0.005 0.000 1.196 212 S CA -0.712 57.477 58.200 -0.018 0.000 1.062 212 S CB 0.049 63.268 63.200 0.032 0.000 1.009 212 S HN 0.642 nan 8.310 nan 0.000 0.502 213 M N 2.503 122.065 119.600 -0.065 0.000 3.331 213 M HA 0.685 5.164 4.480 -0.003 0.000 0.281 213 M C 0.198 176.493 176.300 -0.008 0.000 1.338 213 M CA -1.163 54.124 55.300 -0.021 0.000 0.827 213 M CB 0.363 32.934 32.600 -0.047 0.000 1.674 213 M HN 0.589 nan 8.290 nan 0.000 0.477 214 G N 0.399 109.206 108.800 0.011 0.000 2.647 214 G HA2 0.205 4.163 3.960 -0.003 0.000 0.234 214 G HA3 0.205 4.163 3.960 -0.003 0.000 0.234 214 G C 0.227 175.144 174.900 0.028 0.000 1.252 214 G CA -0.414 44.698 45.100 0.021 0.000 0.846 214 G HN 0.795 nan 8.290 nan 0.000 0.589 215 R N 0.546 121.068 120.500 0.038 0.000 2.075 215 R HA -0.082 4.257 4.340 -0.003 0.000 0.232 215 R C 2.420 178.770 176.300 0.084 0.000 1.126 215 R CA 1.438 57.572 56.100 0.057 0.000 0.963 215 R CB -0.194 30.137 30.300 0.052 0.000 0.858 215 R HN 0.544 nan 8.270 nan 0.000 0.435 216 K N 2.291 122.735 120.400 0.075 0.000 2.026 216 K HA -0.117 4.202 4.320 -0.003 0.000 0.208 216 K C 1.970 178.617 176.600 0.079 0.000 1.048 216 K CA 1.585 57.923 56.287 0.086 0.000 0.929 216 K CB -0.458 32.081 32.500 0.066 0.000 0.713 216 K HN 0.361 nan 8.250 nan 0.000 0.439 217 I N -1.858 118.749 120.570 0.061 0.000 2.676 217 I HA -0.048 4.120 4.170 -0.003 0.000 0.259 217 I C 1.579 177.734 176.117 0.062 0.000 1.194 217 I CA 1.029 62.365 61.300 0.059 0.000 1.473 217 I CB -0.249 37.781 38.000 0.051 0.000 1.096 217 I HN -0.024 nan 8.210 nan 0.000 0.443 218 S N 1.425 117.161 115.700 0.059 0.000 2.371 218 S HA -0.032 4.436 4.470 -0.003 0.000 0.224 218 S C 2.090 176.722 174.600 0.054 0.000 1.029 218 S CA 1.242 59.475 58.200 0.055 0.000 0.978 218 S CB -0.169 63.053 63.200 0.036 0.000 0.833 218 S HN 0.363 nan 8.310 nan 0.000 0.466 219 V N 2.386 122.363 119.914 0.105 0.000 2.407 219 V HA -0.165 3.954 4.120 -0.003 0.000 0.248 219 V C 1.938 178.100 176.094 0.114 0.000 1.055 219 V CA 1.702 64.096 62.300 0.158 0.000 1.049 219 V CB -0.667 31.299 31.823 0.238 0.000 0.662 219 V HN 0.355 nan 8.190 nan 0.000 0.455 220 D N -0.391 120.059 120.400 0.083 0.000 2.178 220 D HA -0.127 4.512 4.640 -0.003 0.000 0.201 220 D C 2.374 178.709 176.300 0.059 0.000 0.980 220 D CA 1.617 55.655 54.000 0.062 0.000 0.842 220 D CB -0.138 40.697 40.800 0.058 0.000 0.948 220 D HN 0.446 nan 8.370 nan 0.000 0.472 221 S N -0.476 115.253 115.700 0.049 0.000 2.436 221 S HA 0.024 4.492 4.470 -0.003 0.000 0.228 221 S C 1.902 176.494 174.600 -0.013 0.000 1.014 221 S CA 0.986 59.192 58.200 0.010 0.000 0.950 221 S CB 0.062 63.269 63.200 0.011 0.000 0.784 221 S HN 0.200 nan 8.310 nan 0.000 0.504 222 A N 0.724 123.551 122.820 0.011 0.000 2.016 222 A HA 0.058 4.376 4.320 -0.003 0.000 0.217 222 A C 2.248 180.048 177.584 0.360 0.000 1.162 222 A CA 1.658 53.713 52.037 0.029 0.000 0.662 222 A CB -0.900 18.013 19.000 -0.146 0.000 0.812 222 A HN 0.715 nan 8.150 nan 0.000 0.450 223 T N -5.279 109.447 114.554 0.287 0.000 3.060 223 T HA 0.294 4.642 4.350 -0.003 0.000 0.249 223 T C 0.833 175.689 174.700 0.261 0.000 1.079 223 T CA 0.625 62.878 62.100 0.254 0.000 1.013 223 T CB -0.344 68.520 68.868 -0.007 0.000 0.975 223 T HN 0.358 nan 8.240 nan 0.000 0.518 224 M N -0.949 118.740 119.600 0.148 0.000 2.856 224 M HA -0.228 4.251 4.480 -0.003 0.000 0.189 224 M C 1.064 177.373 176.300 0.014 0.000 0.612 224 M CA 0.797 56.097 55.300 0.000 0.000 0.673 224 M CB -1.487 30.976 32.600 -0.228 0.000 2.440 224 M HN 0.434 nan 8.290 nan 0.000 0.437 225 M N 1.304 120.925 119.600 0.036 0.000 2.229 225 M HA -0.127 4.352 4.480 -0.003 0.000 0.264 225 M C 1.453 177.777 176.300 0.040 0.000 1.063 225 M CA 2.702 58.017 55.300 0.025 0.000 1.114 225 M CB -0.335 32.275 32.600 0.016 0.000 1.387 225 M HN 0.528 nan 8.290 nan 0.000 0.420 226 N N -1.007 117.720 118.700 0.044 0.000 2.104 226 N HA -0.236 4.502 4.740 -0.003 0.000 0.190 226 N C 1.661 177.209 175.510 0.064 0.000 1.024 226 N CA 1.118 54.202 53.050 0.058 0.000 0.853 226 N CB -0.377 38.147 38.487 0.061 0.000 1.008 226 N HN 0.140 nan 8.380 nan 0.000 0.424 227 K N 0.693 121.118 120.400 0.041 0.000 2.148 227 K HA 0.052 4.370 4.320 -0.003 0.000 0.204 227 K C 2.051 178.706 176.600 0.091 0.000 1.050 227 K CA 1.110 57.428 56.287 0.051 0.000 0.942 227 K CB -0.812 31.687 32.500 -0.002 0.000 0.724 227 K HN 0.416 nan 8.250 nan 0.000 0.446 228 G N 0.314 109.148 108.800 0.058 0.000 2.404 228 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.215 228 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.215 228 G C 1.463 176.460 174.900 0.161 0.000 1.174 228 G CA 0.662 45.801 45.100 0.064 0.000 0.780 228 G HN 0.249 nan 8.290 nan 0.000 0.537 229 L N 0.174 121.480 121.223 0.137 0.000 2.083 229 L HA -0.040 4.299 4.340 -0.003 0.000 0.209 229 L C 2.823 179.825 176.870 0.219 0.000 1.083 229 L CA 1.196 56.136 54.840 0.165 0.000 0.752 229 L CB -0.476 41.656 42.059 0.122 0.000 0.899 229 L HN 0.283 nan 8.230 nan 0.000 0.433 230 E N -0.706 119.624 120.200 0.217 0.000 2.150 230 E HA -0.252 4.096 4.350 -0.003 0.000 0.193 230 E C 1.986 178.795 176.600 0.348 0.000 0.985 230 E CA 1.208 57.786 56.400 0.298 0.000 0.814 230 E CB -0.169 29.602 29.700 0.118 0.000 0.752 230 E HN 0.452 nan 8.360 nan 0.000 0.466 231 Y N 1.485 121.858 120.300 0.122 0.000 2.114 231 Y HA -0.232 4.316 4.550 -0.002 0.000 0.284 231 Y C 1.968 177.854 175.900 -0.023 0.000 1.143 231 Y CA 1.566 59.691 58.100 0.043 0.000 1.135 231 Y CB -0.149 38.306 38.460 -0.009 0.000 0.980 231 Y HN -0.078 nan 8.280 nan 0.000 0.499 232 I N 0.357 121.055 120.570 0.214 0.000 2.127 232 I HA -0.344 3.824 4.170 -0.003 0.000 0.241 232 I C 2.228 178.444 176.117 0.165 0.000 1.075 232 I CA 2.036 63.464 61.300 0.212 0.000 1.334 232 I CB -0.530 37.721 38.000 0.419 0.000 1.040 232 I HN 0.314 nan 8.210 nan 0.000 0.405 233 E N 0.960 121.270 120.200 0.183 0.000 2.058 233 E HA -0.229 4.120 4.350 -0.003 0.000 0.194 233 E C 2.335 178.849 176.600 -0.144 0.000 0.997 233 E CA 1.470 57.918 56.400 0.080 0.000 0.801 233 E CB -0.279 29.422 29.700 0.002 0.000 0.746 233 E HN 0.529 nan 8.360 nan 0.000 0.450 234 A N 1.463 124.201 122.820 -0.137 0.000 1.908 234 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 234 A C 2.044 179.528 177.584 -0.166 0.000 1.181 234 A CA 1.277 53.257 52.037 -0.095 0.000 0.627 234 A CB -0.367 18.765 19.000 0.220 0.000 0.818 234 A HN 0.048 nan 8.150 nan 0.000 0.445 235 R N -1.359 118.902 120.500 -0.398 0.000 2.083 235 R HA -0.217 4.121 4.340 -0.003 0.000 0.237 235 R C 2.065 178.183 176.300 -0.303 0.000 1.137 235 R CA 1.806 57.562 56.100 -0.574 0.000 0.951 235 R CB -0.631 28.853 30.300 -1.359 0.000 0.851 235 R HN 0.814 nan 8.270 nan 0.000 0.434 236 W N 0.509 121.779 121.300 -0.050 0.000 2.379 236 W HA -0.146 4.511 4.660 -0.005 0.000 0.307 236 W C 2.190 178.627 176.519 -0.138 0.000 1.200 236 W CA -0.140 57.202 57.345 -0.004 0.000 1.297 236 W CB -0.523 28.947 29.460 0.016 0.000 1.140 236 W HN 0.045 nan 8.180 nan 0.000 0.507 237 L N -0.797 120.364 121.223 -0.103 0.000 2.046 237 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 237 L C 1.373 177.921 176.870 -0.537 0.000 1.077 237 L CA 1.903 56.457 54.840 -0.476 0.000 0.747 237 L CB -0.795 40.667 42.059 -0.995 0.000 0.896 237 L HN -0.037 nan 8.230 nan 0.000 0.432 238 F N -1.363 118.574 119.950 -0.023 0.000 2.639 238 F HA 0.263 4.789 4.527 -0.003 0.000 0.302 238 F C 0.932 176.699 175.800 -0.055 0.000 1.097 238 F CA -0.330 57.642 58.000 -0.046 0.000 1.294 238 F CB -0.438 38.519 39.000 -0.071 0.000 1.027 238 F HN 0.092 nan 8.300 nan 0.000 0.550 239 N N 1.896 120.640 118.700 0.073 0.000 2.705 239 N HA -0.232 4.507 4.740 -0.003 0.000 0.255 239 N C -0.661 174.848 175.510 -0.001 0.000 1.008 239 N CA 0.595 53.674 53.050 0.049 0.000 0.742 239 N CB -0.744 37.791 38.487 0.080 0.000 0.906 239 N HN 0.394 nan 8.380 nan 0.000 0.541 240 A N 0.183 122.962 122.820 -0.069 0.000 2.337 240 A HA 0.716 5.034 4.320 -0.003 0.000 0.329 240 A C 0.613 178.077 177.584 -0.199 0.000 1.146 240 A CA 0.054 52.021 52.037 -0.116 0.000 0.800 240 A CB 0.999 19.929 19.000 -0.116 0.000 1.220 240 A HN 0.770 nan 8.150 nan 0.000 0.472 241 S N 1.163 116.781 115.700 -0.137 0.000 2.661 241 S HA 0.548 5.017 4.470 -0.003 0.000 0.265 241 S C 1.326 175.838 174.600 -0.146 0.000 1.225 241 S CA 0.010 58.136 58.200 -0.122 0.000 0.986 241 S CB 0.993 64.160 63.200 -0.054 0.000 1.008 241 S HN 1.660 nan 8.310 nan 0.000 0.565 242 A N 1.110 123.882 122.820 -0.080 0.000 1.933 242 A HA -0.017 4.301 4.320 -0.003 0.000 0.218 242 A C 2.318 179.912 177.584 0.017 0.000 1.175 242 A CA 1.783 53.816 52.037 -0.007 0.000 0.628 242 A CB -1.540 17.495 19.000 0.058 0.000 0.814 242 A HN 1.294 nan 8.150 nan 0.000 0.444 243 S N -1.082 114.616 115.700 -0.003 0.000 2.561 243 S HA -0.032 4.437 4.470 -0.003 0.000 0.225 243 S C 1.351 175.938 174.600 -0.022 0.000 0.977 243 S CA 0.891 59.090 58.200 -0.002 0.000 0.926 243 S CB -0.161 63.036 63.200 -0.004 0.000 0.769 243 S HN 0.669 nan 8.310 nan 0.000 0.533 244 Q N 0.075 119.846 119.800 -0.048 0.000 2.247 244 Q HA 0.362 4.701 4.340 -0.003 0.000 0.204 244 Q C -0.542 175.409 176.000 -0.080 0.000 0.872 244 Q CA 0.067 55.827 55.803 -0.072 0.000 0.951 244 Q CB 0.336 29.021 28.738 -0.087 0.000 1.099 244 Q HN 0.465 nan 8.270 nan 0.000 0.501 245 M N 0.657 120.231 119.600 -0.044 0.000 2.383 245 M HA 0.427 4.905 4.480 -0.003 0.000 0.325 245 M C -0.893 175.454 176.300 0.079 0.000 1.092 245 M CA -0.104 55.193 55.300 -0.004 0.000 0.961 245 M CB 1.961 34.543 32.600 -0.030 0.000 1.672 245 M HN -0.042 nan 8.290 nan 0.000 0.438 246 E N 1.338 121.581 120.200 0.072 0.000 2.314 246 E HA 0.663 5.012 4.350 -0.003 0.000 0.272 246 E C -1.426 175.229 176.600 0.092 0.000 0.884 246 E CA -0.793 55.648 56.400 0.068 0.000 0.753 246 E CB 3.286 32.993 29.700 0.012 0.000 1.213 246 E HN 0.346 nan 8.360 nan 0.000 0.432 247 V N 2.972 122.940 119.914 0.090 0.000 2.495 247 V HA 0.500 4.618 4.120 -0.003 0.000 0.298 247 V C -0.985 175.147 176.094 0.064 0.000 1.031 247 V CA -0.794 61.558 62.300 0.087 0.000 0.871 247 V CB 1.584 33.457 31.823 0.084 0.000 0.988 247 V HN 0.452 nan 8.190 nan 0.000 0.432 248 L N 5.635 126.905 121.223 0.077 0.000 2.438 248 L HA 0.638 4.977 4.340 -0.003 0.000 0.270 248 L C -0.668 176.288 176.870 0.144 0.000 0.972 248 L CA -0.057 54.848 54.840 0.107 0.000 0.831 248 L CB 1.799 43.926 42.059 0.114 0.000 1.273 248 L HN 0.559 nan 8.230 nan 0.000 0.405 249 I N 4.237 124.883 120.570 0.127 0.000 2.441 249 I HA 0.204 4.372 4.170 -0.003 0.000 0.287 249 I C -0.730 175.505 176.117 0.198 0.000 1.049 249 I CA -0.093 61.268 61.300 0.103 0.000 1.381 249 I CB 0.579 38.605 38.000 0.044 0.000 1.409 249 I HN 0.672 nan 8.210 nan 0.000 0.523 250 H N 8.164 127.258 119.070 0.040 0.000 2.808 250 H HA 0.331 4.886 4.556 -0.003 0.000 0.268 250 H C -2.445 172.845 175.328 -0.064 0.000 1.306 250 H CA -2.037 53.975 56.048 -0.060 0.000 1.565 250 H CB 1.219 31.020 29.762 0.064 0.000 1.632 250 H HN 0.221 nan 8.280 nan 0.000 0.525 251 P HA -0.231 nan 4.420 nan 0.000 0.218 251 P C 0.970 178.058 177.300 -0.353 0.000 1.154 251 P CA 1.514 64.446 63.100 -0.279 0.000 0.872 251 P CB 0.427 32.011 31.700 -0.193 0.000 0.790 252 Q N -1.509 117.946 119.800 -0.576 0.000 2.297 252 Q HA 0.063 4.401 4.340 -0.003 0.000 0.204 252 Q C 0.990 176.851 176.000 -0.231 0.000 0.962 252 Q CA 0.740 56.319 55.803 -0.373 0.000 0.879 252 Q CB -0.772 27.791 28.738 -0.293 0.000 0.947 252 Q HN 0.025 nan 8.270 nan 0.000 0.462 253 S N -1.191 114.265 115.700 -0.406 0.000 3.533 253 S HA -0.163 4.306 4.470 -0.003 0.000 0.347 253 S C 0.948 175.742 174.600 0.323 0.000 1.101 253 S CA 0.538 58.848 58.200 0.184 0.000 1.009 253 S CB -1.732 61.760 63.200 0.486 0.000 0.916 253 S HN 0.271 nan 8.310 nan 0.000 0.496 254 V N -0.069 120.064 119.914 0.366 0.000 2.446 254 V HA 0.086 4.204 4.120 -0.003 0.000 0.244 254 V C 1.209 177.331 176.094 0.046 0.000 1.039 254 V CA 1.268 63.677 62.300 0.182 0.000 1.045 254 V CB -0.108 31.792 31.823 0.129 0.000 0.681 254 V HN 0.596 nan 8.190 nan 0.000 0.459 255 I N 0.057 120.752 120.570 0.209 0.000 2.474 255 I HA 0.124 4.292 4.170 -0.003 0.000 0.287 255 I C 1.173 177.381 176.117 0.151 0.000 1.048 255 I CA 0.224 61.515 61.300 -0.015 0.000 1.383 255 I CB 0.875 38.800 38.000 -0.125 0.000 1.412 255 I HN 0.289 nan 8.210 nan 0.000 0.531 256 H N 2.737 121.854 119.070 0.077 0.000 2.595 256 H HA 0.280 4.835 4.556 -0.002 0.000 0.265 256 H C 0.106 175.465 175.328 0.053 0.000 0.953 256 H CA -0.219 55.867 56.048 0.064 0.000 1.197 256 H CB 0.680 30.447 29.762 0.008 0.000 1.438 256 H HN 0.615 nan 8.280 nan 0.000 0.531 257 S N -0.503 115.280 115.700 0.139 0.000 2.719 257 S HA 0.219 4.687 4.470 -0.003 0.000 0.272 257 S C -1.490 173.116 174.600 0.011 0.000 0.964 257 S CA -0.831 57.411 58.200 0.069 0.000 0.944 257 S CB 0.942 64.178 63.200 0.061 0.000 1.199 257 S HN 0.125 nan 8.310 nan 0.000 0.461 258 M N 0.922 120.503 119.600 -0.031 0.000 2.779 258 M HA 0.762 5.240 4.480 -0.003 0.000 0.277 258 M C -1.546 174.684 176.300 -0.117 0.000 1.284 258 M CA -0.883 54.379 55.300 -0.064 0.000 0.801 258 M CB 2.042 34.597 32.600 -0.074 0.000 1.712 258 M HN 0.363 nan 8.290 nan 0.000 0.453 259 V N 0.976 120.816 119.914 -0.123 0.000 2.623 259 V HA 0.492 4.611 4.120 -0.003 0.000 0.304 259 V C -0.925 175.042 176.094 -0.212 0.000 1.054 259 V CA -0.658 61.500 62.300 -0.237 0.000 0.882 259 V CB 2.192 33.816 31.823 -0.332 0.000 1.002 259 V HN 0.735 nan 8.190 nan 0.000 0.424 260 R N 3.075 123.420 120.500 -0.259 0.000 2.368 260 R HA 0.610 4.948 4.340 -0.003 0.000 0.302 260 R C -1.638 174.505 176.300 -0.261 0.000 1.002 260 R CA -0.322 55.686 56.100 -0.154 0.000 0.929 260 R CB 1.121 31.351 30.300 -0.117 0.000 1.073 260 R HN 0.666 nan 8.270 nan 0.000 0.464 261 Y N 1.102 121.364 120.300 -0.062 0.000 2.587 261 Y HA 0.097 4.646 4.550 -0.002 0.000 0.337 261 Y C 1.522 177.396 175.900 -0.044 0.000 1.065 261 Y CA -0.463 57.605 58.100 -0.053 0.000 1.126 261 Y CB 1.645 40.075 38.460 -0.051 0.000 1.279 261 Y HN 0.608 nan 8.280 nan 0.000 0.489 262 Q N 0.603 120.491 119.800 0.146 0.000 2.133 262 Q HA -0.259 4.079 4.340 -0.003 0.000 0.208 262 Q C 0.807 176.837 176.000 0.051 0.000 0.991 262 Q CA 2.253 58.097 55.803 0.069 0.000 0.867 262 Q CB -0.064 28.712 28.738 0.063 0.000 0.911 262 Q HN 0.873 nan 8.270 nan 0.000 0.417 263 D N -2.594 117.841 120.400 0.058 0.000 2.349 263 D HA 0.071 4.710 4.640 -0.003 0.000 0.224 263 D C 1.037 177.347 176.300 0.017 0.000 1.029 263 D CA 0.874 54.887 54.000 0.022 0.000 0.879 263 D CB 0.274 41.074 40.800 -0.001 0.000 0.906 263 D HN 0.397 nan 8.370 nan 0.000 0.528 264 G N -0.599 108.221 108.800 0.033 0.000 2.254 264 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.225 264 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.225 264 G C 0.479 175.393 174.900 0.025 0.000 1.003 264 G CA 0.040 45.150 45.100 0.016 0.000 0.622 264 G HN 0.396 nan 8.290 nan 0.000 0.507 265 S N -0.099 115.625 115.700 0.040 0.000 2.558 265 S HA 0.444 4.912 4.470 -0.003 0.000 0.288 265 S C 0.225 174.895 174.600 0.116 0.000 1.318 265 S CA 0.388 58.611 58.200 0.038 0.000 1.056 265 S CB 1.903 65.083 63.200 -0.033 0.000 0.853 265 S HN 0.918 nan 8.310 nan 0.000 0.505 266 V N 4.598 124.551 119.914 0.066 0.000 2.525 266 V HA 0.375 4.493 4.120 -0.003 0.000 0.299 266 V C -0.401 175.729 176.094 0.060 0.000 1.034 266 V CA -0.550 61.788 62.300 0.063 0.000 0.863 266 V CB 1.365 33.172 31.823 -0.027 0.000 0.999 266 V HN 0.690 nan 8.190 nan 0.000 0.423 267 L N 4.388 125.684 121.223 0.122 0.000 2.309 267 L HA 0.913 5.252 4.340 -0.003 0.000 0.282 267 L C 0.235 177.124 176.870 0.031 0.000 1.036 267 L CA -0.304 54.585 54.840 0.082 0.000 0.806 267 L CB 1.764 43.916 42.059 0.156 0.000 1.220 267 L HN 0.758 nan 8.230 nan 0.000 0.429 268 A N 3.132 125.958 122.820 0.011 0.000 2.515 268 A HA 0.664 4.982 4.320 -0.003 0.000 0.296 268 A C -1.398 176.187 177.584 0.003 0.000 1.094 268 A CA -0.541 51.494 52.037 -0.003 0.000 0.718 268 A CB 2.281 21.271 19.000 -0.016 0.000 1.307 268 A HN 0.562 nan 8.150 nan 0.000 0.408 269 Q N 0.935 120.731 119.800 -0.007 0.000 2.333 269 Q HA 0.660 4.998 4.340 -0.003 0.000 0.267 269 Q C -2.082 173.853 176.000 -0.108 0.000 1.012 269 Q CA -0.424 55.367 55.803 -0.019 0.000 0.824 269 Q CB 1.446 30.187 28.738 0.006 0.000 1.290 269 Q HN 0.615 nan 8.270 nan 0.000 0.449 270 L N 1.489 122.634 121.223 -0.130 0.000 2.333 270 L HA 0.969 5.307 4.340 -0.003 0.000 0.263 270 L C 0.249 176.936 176.870 -0.305 0.000 1.014 270 L CA -0.318 54.358 54.840 -0.274 0.000 0.820 270 L CB 2.299 44.324 42.059 -0.057 0.000 1.352 270 L HN 0.800 nan 8.230 nan 0.000 0.421 271 G N -0.442 108.104 108.800 -0.423 0.000 2.316 271 G HA2 0.290 4.248 3.960 -0.003 0.000 0.296 271 G HA3 0.290 4.248 3.960 -0.003 0.000 0.296 271 G C -1.595 173.264 174.900 -0.069 0.000 1.399 271 G CA -0.830 44.161 45.100 -0.181 0.000 0.833 271 G HN 0.305 nan 8.290 nan 0.000 0.565 272 E N 0.477 120.660 120.200 -0.029 0.000 2.408 272 E HA 0.230 4.579 4.350 -0.003 0.000 0.259 272 E C -1.819 174.747 176.600 -0.055 0.000 1.110 272 E CA -1.055 55.323 56.400 -0.038 0.000 0.929 272 E CB 1.139 30.806 29.700 -0.056 0.000 0.971 272 E HN 0.293 nan 8.360 nan 0.000 0.438 273 P HA 0.149 nan 4.420 nan 0.000 0.220 273 P C -0.806 176.239 177.300 -0.424 0.000 1.806 273 P CA 0.129 62.931 63.100 -0.497 0.000 0.976 273 P CB 0.095 31.449 31.700 -0.576 0.000 1.952 274 D N 2.361 122.587 120.400 -0.290 0.000 2.620 274 D HA 0.159 4.798 4.640 -0.003 0.000 0.252 274 D C 1.280 177.463 176.300 -0.195 0.000 1.207 274 D CA -0.442 53.432 54.000 -0.210 0.000 0.884 274 D CB 1.487 42.211 40.800 -0.126 0.000 1.262 274 D HN -0.169 nan 8.370 nan 0.000 0.552 275 M N 2.625 122.107 119.600 -0.197 0.000 2.435 275 M HA -0.084 4.394 4.480 -0.003 0.000 0.262 275 M C 1.733 177.965 176.300 -0.114 0.000 1.065 275 M CA 1.017 56.222 55.300 -0.159 0.000 1.076 275 M CB -0.639 31.880 32.600 -0.135 0.000 1.403 275 M HN 0.408 nan 8.290 nan 0.000 0.454 276 R N -0.810 119.626 120.500 -0.107 0.000 2.127 276 R HA -0.110 4.229 4.340 -0.003 0.000 0.238 276 R C 2.148 178.401 176.300 -0.078 0.000 1.134 276 R CA 1.688 57.729 56.100 -0.099 0.000 0.975 276 R CB -0.559 29.674 30.300 -0.113 0.000 0.865 276 R HN 0.368 nan 8.270 nan 0.000 0.447 277 T N 1.351 115.867 114.554 -0.064 0.000 2.643 277 T HA -0.082 4.267 4.350 -0.003 0.000 0.264 277 T C -1.030 173.684 174.700 0.023 0.000 1.045 277 T CA 1.464 63.553 62.100 -0.017 0.000 1.155 277 T CB -0.871 67.995 68.868 -0.003 0.000 0.863 277 T HN 0.272 nan 8.240 nan 0.000 0.420 278 P HA 0.057 nan 4.420 nan 0.000 0.219 278 P C 1.555 178.880 177.300 0.042 0.000 1.150 278 P CA 0.956 64.075 63.100 0.031 0.000 0.814 278 P CB -0.206 31.477 31.700 -0.029 0.000 0.787 279 I N 0.465 121.020 120.570 -0.025 0.000 2.142 279 I HA -0.233 3.936 4.170 -0.003 0.000 0.240 279 I C 2.639 178.718 176.117 -0.064 0.000 1.078 279 I CA 1.659 62.921 61.300 -0.063 0.000 1.343 279 I CB -0.861 37.080 38.000 -0.099 0.000 1.046 279 I HN -0.085 nan 8.210 nan 0.000 0.405 280 A N -0.048 122.743 122.820 -0.047 0.000 1.972 280 A HA -0.302 4.017 4.320 -0.003 0.000 0.219 280 A C 2.150 179.760 177.584 0.044 0.000 1.169 280 A CA 2.111 54.126 52.037 -0.036 0.000 0.635 280 A CB -1.019 17.965 19.000 -0.027 0.000 0.810 280 A HN 0.604 nan 8.150 nan 0.000 0.446 281 H N 0.732 119.814 119.070 0.020 0.000 2.321 281 H HA -0.140 4.414 4.556 -0.003 0.000 0.300 281 H C 2.324 177.711 175.328 0.098 0.000 1.087 281 H CA 3.060 59.158 56.048 0.084 0.000 1.319 281 H CB -0.424 29.387 29.762 0.082 0.000 1.379 281 H HN 0.491 nan 8.280 nan 0.000 0.501 282 T N -1.588 112.917 114.554 -0.082 0.000 2.737 282 T HA -0.192 4.157 4.350 -0.003 0.000 0.265 282 T C 2.199 176.864 174.700 -0.058 0.000 1.038 282 T CA 1.656 63.656 62.100 -0.167 0.000 1.144 282 T CB -0.470 68.313 68.868 -0.142 0.000 0.866 282 T HN 0.356 nan 8.240 nan 0.000 0.434 283 M N 1.363 120.935 119.600 -0.047 0.000 2.149 283 M HA 0.029 4.507 4.480 -0.003 0.000 0.261 283 M C 2.784 179.243 176.300 0.265 0.000 1.064 283 M CA 1.932 57.237 55.300 0.008 0.000 1.102 283 M CB -0.448 31.957 32.600 -0.325 0.000 1.369 283 M HN 0.517 nan 8.290 nan 0.000 0.408 284 A N -1.169 121.781 122.820 0.218 0.000 2.081 284 A HA -0.033 4.285 4.320 -0.003 0.000 0.214 284 A C 0.511 178.190 177.584 0.159 0.000 1.158 284 A CA -0.413 51.770 52.037 0.244 0.000 0.724 284 A CB -0.561 18.554 19.000 0.192 0.000 0.826 284 A HN 0.619 nan 8.150 nan 0.000 0.463 285 W N 2.513 123.745 121.300 -0.114 0.000 2.477 285 W HA 0.045 4.704 4.660 -0.002 0.000 0.339 285 W C -1.596 174.917 176.519 -0.011 0.000 1.195 285 W CA -0.060 57.210 57.345 -0.124 0.000 1.324 285 W CB 0.682 30.007 29.460 -0.225 0.000 1.170 285 W HN 0.133 nan 8.180 nan 0.000 0.570 286 P HA -0.021 nan 4.420 nan 0.000 0.255 286 P C -0.455 176.676 177.300 -0.281 0.000 1.301 286 P CA 0.646 63.135 63.100 -1.019 0.000 0.817 286 P CB 0.105 31.138 31.700 -1.112 0.000 1.259 287 N N 0.550 119.180 118.700 -0.117 0.000 2.776 287 N HA 0.384 5.122 4.740 -0.003 0.000 0.319 287 N C 0.219 175.764 175.510 0.058 0.000 1.316 287 N CA -0.479 52.565 53.050 -0.011 0.000 0.890 287 N CB 1.102 39.589 38.487 -0.000 0.000 1.165 287 N HN -0.122 nan 8.380 nan 0.000 0.596 288 R N 0.103 120.645 120.500 0.070 0.000 2.837 288 R HA 0.659 4.998 4.340 -0.003 0.000 0.271 288 R C -0.836 175.499 176.300 0.059 0.000 0.993 288 R CA -0.751 55.401 56.100 0.086 0.000 0.931 288 R CB 1.389 31.747 30.300 0.096 0.000 1.206 288 R HN 0.485 nan 8.270 nan 0.000 0.474 289 V N -1.785 118.160 119.914 0.051 0.000 3.188 289 V HA 0.536 4.655 4.120 -0.003 0.000 0.305 289 V C -0.219 175.879 176.094 0.007 0.000 1.232 289 V CA -1.242 61.055 62.300 -0.004 0.000 1.043 289 V CB 2.288 34.110 31.823 -0.001 0.000 1.068 289 V HN 0.679 nan 8.190 nan 0.000 0.439 290 N N 1.206 119.902 118.700 -0.006 0.000 2.492 290 N HA 0.155 4.894 4.740 -0.003 0.000 0.262 290 N C 0.958 176.426 175.510 -0.070 0.000 1.202 290 N CA 0.854 53.902 53.050 -0.004 0.000 0.926 290 N CB 1.800 40.316 38.487 0.047 0.000 1.078 290 N HN 1.082 nan 8.380 nan 0.000 0.454 291 S N 1.561 117.176 115.700 -0.142 0.000 2.526 291 S HA 0.231 4.699 4.470 -0.003 0.000 0.220 291 S C 1.177 175.484 174.600 -0.489 0.000 1.017 291 S CA 0.514 58.563 58.200 -0.250 0.000 0.930 291 S CB 0.335 63.458 63.200 -0.129 0.000 0.856 291 S HN 0.841 nan 8.310 nan 0.000 0.497 292 G N 0.757 109.297 108.800 -0.433 0.000 2.175 292 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.244 292 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.244 292 G C -0.008 174.818 174.900 -0.122 0.000 0.982 292 G CA -0.004 44.887 45.100 -0.349 0.000 0.641 292 G HN 0.726 nan 8.290 nan 0.000 0.527 293 V N 2.489 122.338 119.914 -0.108 0.000 2.498 293 V HA 0.363 4.482 4.120 -0.003 0.000 0.279 293 V C 0.897 176.973 176.094 -0.029 0.000 1.048 293 V CA -0.843 61.421 62.300 -0.060 0.000 0.967 293 V CB 1.535 33.322 31.823 -0.060 0.000 0.988 293 V HN 0.229 nan 8.190 nan 0.000 0.473 294 K N 5.864 126.253 120.400 -0.018 0.000 2.436 294 K HA 0.210 4.529 4.320 -0.003 0.000 0.275 294 K C -2.200 174.395 176.600 -0.008 0.000 0.999 294 K CA -1.220 55.064 56.287 -0.005 0.000 0.980 294 K CB 0.430 32.928 32.500 -0.003 0.000 0.919 294 K HN 0.458 nan 8.250 nan 0.000 0.484 295 P HA 0.012 nan 4.420 nan 0.000 0.271 295 P C -0.128 177.165 177.300 -0.011 0.000 1.233 295 P CA -0.572 62.535 63.100 0.012 0.000 0.764 295 P CB 0.439 32.161 31.700 0.037 0.000 0.825 296 L N 3.634 124.826 121.223 -0.052 0.000 2.601 296 L HA -0.008 4.331 4.340 -0.003 0.000 0.277 296 L C 0.319 177.094 176.870 -0.159 0.000 1.219 296 L CA 0.878 55.619 54.840 -0.164 0.000 0.915 296 L CB -0.563 41.308 42.059 -0.312 0.000 1.160 296 L HN 0.312 nan 8.230 nan 0.000 0.494 297 D N 4.370 124.682 120.400 -0.147 0.000 2.443 297 D HA 0.086 4.724 4.640 -0.003 0.000 0.221 297 D C 0.783 177.032 176.300 -0.085 0.000 1.097 297 D CA -0.183 53.791 54.000 -0.043 0.000 0.865 297 D CB 0.277 41.073 40.800 -0.006 0.000 1.034 297 D HN 0.465 nan 8.370 nan 0.000 0.511 298 F N 1.333 121.290 119.950 0.012 0.000 2.408 298 F HA -0.105 4.420 4.527 -0.003 0.000 0.300 298 F C 2.445 178.254 175.800 0.015 0.000 1.090 298 F CA 0.428 58.437 58.000 0.014 0.000 1.427 298 F CB -0.045 38.962 39.000 0.013 0.000 1.070 298 F HN 0.451 nan 8.300 nan 0.000 0.549 299 C N -0.363 119.033 119.300 0.159 0.000 2.576 299 C HA 0.032 4.491 4.460 -0.003 0.000 0.267 299 C C 1.591 176.614 174.990 0.055 0.000 1.364 299 C CA 0.247 59.324 59.018 0.099 0.000 1.723 299 C CB -1.318 26.471 27.740 0.081 0.000 1.778 299 C HN 0.265 nan 8.230 nan 0.000 0.572 300 K N 0.064 120.483 120.400 0.031 0.000 2.758 300 K HA 0.299 4.617 4.320 -0.003 0.000 0.208 300 K C -0.789 175.807 176.600 -0.006 0.000 1.091 300 K CA -0.258 56.035 56.287 0.010 0.000 1.059 300 K CB 0.425 32.926 32.500 0.003 0.000 0.801 300 K HN 0.134 nan 8.250 nan 0.000 0.470 301 L N 0.372 121.595 121.223 0.001 0.000 2.334 301 L HA 0.376 4.714 4.340 -0.003 0.000 0.270 301 L C 0.336 177.210 176.870 0.006 0.000 1.018 301 L CA -0.325 54.509 54.840 -0.010 0.000 0.811 301 L CB 1.764 43.811 42.059 -0.019 0.000 1.271 301 L HN -0.036 nan 8.230 nan 0.000 0.443 302 S N 0.545 116.243 115.700 -0.004 0.000 2.610 302 S HA 0.649 5.118 4.470 -0.003 0.000 0.273 302 S C -0.006 174.595 174.600 0.001 0.000 1.274 302 S CA -0.612 57.583 58.200 -0.007 0.000 1.023 302 S CB 1.214 64.398 63.200 -0.026 0.000 0.962 302 S HN 0.766 nan 8.310 nan 0.000 0.523 303 A N 2.510 125.332 122.820 0.003 0.000 2.565 303 A HA 0.245 4.564 4.320 -0.003 0.000 0.237 303 A C 0.042 177.619 177.584 -0.011 0.000 1.053 303 A CA -0.057 51.988 52.037 0.012 0.000 0.755 303 A CB -0.484 18.522 19.000 0.009 0.000 0.980 303 A HN 0.770 nan 8.150 nan 0.000 0.506 304 L N 3.312 124.542 121.223 0.012 0.000 2.290 304 L HA 0.436 4.775 4.340 -0.003 0.000 0.284 304 L C 0.849 177.596 176.870 -0.204 0.000 1.078 304 L CA -0.302 54.516 54.840 -0.035 0.000 0.815 304 L CB 0.610 42.714 42.059 0.075 0.000 1.162 304 L HN 0.917 nan 8.230 nan 0.000 0.435 305 T N -0.924 113.406 114.554 -0.374 0.000 2.926 305 T HA 0.798 5.147 4.350 -0.003 0.000 0.289 305 T C -0.662 173.573 174.700 -0.776 0.000 1.054 305 T CA -0.679 61.182 62.100 -0.398 0.000 1.015 305 T CB 1.962 70.744 68.868 -0.143 0.000 1.167 305 T HN 0.195 nan 8.240 nan 0.000 0.526 306 F N -0.536 119.482 119.950 0.113 0.000 2.626 306 F HA 0.845 5.370 4.527 -0.003 0.000 0.311 306 F C -0.008 175.829 175.800 0.060 0.000 1.088 306 F CA -0.883 57.176 58.000 0.099 0.000 0.949 306 F CB 2.305 41.342 39.000 0.060 0.000 1.322 306 F HN 1.106 nan 8.300 nan 0.000 0.461 307 A N 0.688 123.649 122.820 0.235 0.000 2.605 307 A HA 0.829 5.147 4.320 -0.003 0.000 0.294 307 A C -1.645 176.003 177.584 0.106 0.000 1.062 307 A CA -0.543 51.576 52.037 0.136 0.000 0.682 307 A CB 0.881 19.938 19.000 0.095 0.000 1.278 307 A HN 1.311 nan 8.150 nan 0.000 0.410 308 A N 1.743 124.600 122.820 0.063 0.000 2.401 308 A HA 0.686 5.004 4.320 -0.003 0.000 0.259 308 A C -2.456 175.144 177.584 0.026 0.000 1.103 308 A CA -1.176 50.875 52.037 0.023 0.000 0.789 308 A CB -0.604 18.384 19.000 -0.019 0.000 1.035 308 A HN 0.493 nan 8.150 nan 0.000 0.491 309 P HA 0.148 nan 4.420 nan 0.000 0.271 309 P C -0.892 176.445 177.300 0.062 0.000 1.233 309 P CA 0.073 63.222 63.100 0.082 0.000 0.764 309 P CB 0.566 32.310 31.700 0.073 0.000 0.825 310 D N 2.296 122.828 120.400 0.219 0.000 2.325 310 D HA 0.025 4.664 4.640 -0.003 0.000 0.251 310 D C 0.551 177.015 176.300 0.272 0.000 1.196 310 D CA -0.087 53.983 54.000 0.116 0.000 0.866 310 D CB 0.255 41.106 40.800 0.085 0.000 1.101 310 D HN 0.414 nan 8.370 nan 0.000 0.476 311 Y N 1.655 122.016 120.300 0.102 0.000 2.352 311 Y HA -0.146 4.404 4.550 -0.001 0.000 0.292 311 Y C 1.654 177.573 175.900 0.031 0.000 1.136 311 Y CA 0.121 58.269 58.100 0.080 0.000 1.227 311 Y CB 0.410 38.892 38.460 0.036 0.000 0.991 311 Y HN 0.423 nan 8.280 nan 0.000 0.545 312 D N 0.073 120.564 120.400 0.152 0.000 2.269 312 D HA -0.128 4.510 4.640 -0.003 0.000 0.208 312 D C 1.979 178.269 176.300 -0.017 0.000 0.963 312 D CA 0.852 54.884 54.000 0.054 0.000 0.864 312 D CB -0.133 40.682 40.800 0.024 0.000 0.936 312 D HN 0.369 nan 8.370 nan 0.000 0.505 313 R N -0.342 120.115 120.500 -0.071 0.000 2.189 313 R HA -0.025 4.313 4.340 -0.003 0.000 0.203 313 R C 0.184 176.186 176.300 -0.496 0.000 1.012 313 R CA 0.355 56.265 56.100 -0.317 0.000 1.015 313 R CB 0.376 30.392 30.300 -0.473 0.000 0.938 313 R HN 0.103 nan 8.270 nan 0.000 0.472 314 Y N 0.443 120.808 120.300 0.108 0.000 2.480 314 Y HA 0.338 4.886 4.550 -0.003 0.000 0.356 314 Y C -1.831 174.077 175.900 0.014 0.000 0.922 314 Y CA -2.133 56.013 58.100 0.077 0.000 1.146 314 Y CB 1.511 40.033 38.460 0.104 0.000 1.185 314 Y HN 0.090 nan 8.280 nan 0.000 0.624 315 P HA -0.221 nan 4.420 nan 0.000 0.217 315 P C 1.310 178.572 177.300 -0.063 0.000 1.148 315 P CA 1.503 64.591 63.100 -0.019 0.000 0.828 315 P CB 0.327 32.004 31.700 -0.039 0.000 0.783 316 C N -0.932 118.351 119.300 -0.029 0.000 2.422 316 C HA -0.082 4.376 4.460 -0.003 0.000 0.279 316 C C 2.802 177.752 174.990 -0.068 0.000 1.305 316 C CA 0.471 59.461 59.018 -0.046 0.000 1.757 316 C CB -2.039 25.685 27.740 -0.027 0.000 1.962 316 C HN 0.185 nan 8.230 nan 0.000 0.499 317 L N 1.534 122.722 121.223 -0.058 0.000 2.056 317 L HA -0.084 4.255 4.340 -0.003 0.000 0.207 317 L C 2.414 179.085 176.870 -0.330 0.000 1.078 317 L CA 1.978 56.736 54.840 -0.136 0.000 0.749 317 L CB -0.823 41.205 42.059 -0.052 0.000 0.901 317 L HN 0.284 nan 8.230 nan 0.000 0.433 318 K N -1.044 119.066 120.400 -0.484 0.000 2.062 318 K HA -0.171 4.148 4.320 -0.003 0.000 0.205 318 K C 2.129 178.533 176.600 -0.327 0.000 1.051 318 K CA 1.364 57.257 56.287 -0.657 0.000 0.941 318 K CB -0.261 31.783 32.500 -0.760 0.000 0.719 318 K HN 0.275 nan 8.250 nan 0.000 0.440 319 L N 1.194 122.291 121.223 -0.210 0.000 2.042 319 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 319 L C 2.166 178.987 176.870 -0.081 0.000 1.076 319 L CA 2.183 56.953 54.840 -0.117 0.000 0.749 319 L CB -0.819 41.191 42.059 -0.082 0.000 0.893 319 L HN 0.252 nan 8.230 nan 0.000 0.432 320 A N -0.981 121.787 122.820 -0.087 0.000 1.898 320 A HA -0.216 4.103 4.320 -0.003 0.000 0.216 320 A C 2.257 179.842 177.584 0.002 0.000 1.181 320 A CA 2.009 54.038 52.037 -0.015 0.000 0.620 320 A CB -0.505 18.494 19.000 -0.001 0.000 0.819 320 A HN 0.523 nan 8.150 nan 0.000 0.442 321 M N -0.640 118.847 119.600 -0.189 0.000 2.086 321 M HA -0.194 4.285 4.480 -0.003 0.000 0.261 321 M C 2.030 178.338 176.300 0.014 0.000 1.067 321 M CA 1.923 57.085 55.300 -0.230 0.000 1.116 321 M CB -0.562 31.727 32.600 -0.518 0.000 1.348 321 M HN 0.470 nan 8.290 nan 0.000 0.407 322 E N 0.499 120.674 120.200 -0.041 0.000 2.110 322 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 322 E C 2.100 178.736 176.600 0.059 0.000 0.988 322 E CA 1.275 57.680 56.400 0.008 0.000 0.804 322 E CB -0.248 29.433 29.700 -0.033 0.000 0.745 322 E HN 0.535 nan 8.360 nan 0.000 0.458 323 A N 0.956 123.815 122.820 0.065 0.000 1.930 323 A HA -0.161 4.158 4.320 -0.003 0.000 0.217 323 A C 1.943 179.597 177.584 0.117 0.000 1.175 323 A CA 0.824 52.906 52.037 0.074 0.000 0.627 323 A CB -0.681 18.358 19.000 0.064 0.000 0.815 323 A HN 0.322 nan 8.150 nan 0.000 0.443 324 F N 0.802 120.789 119.950 0.060 0.000 2.095 324 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 324 F C 2.077 177.891 175.800 0.023 0.000 1.104 324 F CA 2.231 60.268 58.000 0.061 0.000 1.232 324 F CB -0.093 38.958 39.000 0.085 0.000 0.987 324 F HN 0.272 nan 8.300 nan 0.000 0.475 325 E N -0.183 120.164 120.200 0.246 0.000 2.409 325 E HA -0.197 4.152 4.350 -0.003 0.000 0.198 325 E C 1.883 178.492 176.600 0.015 0.000 1.024 325 E CA 0.655 57.134 56.400 0.131 0.000 0.861 325 E CB -0.110 29.676 29.700 0.143 0.000 0.788 325 E HN 0.439 nan 8.360 nan 0.000 0.521 326 Q N -1.037 118.763 119.800 -0.001 0.000 2.302 326 Q HA 0.246 4.584 4.340 -0.003 0.000 0.202 326 Q C 0.221 176.195 176.000 -0.043 0.000 0.936 326 Q CA 0.791 56.586 55.803 -0.014 0.000 0.886 326 Q CB 0.964 29.702 28.738 0.001 0.000 0.986 326 Q HN 0.218 nan 8.270 nan 0.000 0.487 327 G N -1.372 107.375 108.800 -0.090 0.000 2.340 327 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.527 327 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.527 327 G C -0.497 174.367 174.900 -0.060 0.000 1.381 327 G CA -0.281 44.770 45.100 -0.083 0.000 1.001 327 G HN 0.047 nan 8.290 nan 0.000 0.626 328 Q N -0.246 119.537 119.800 -0.027 0.000 2.170 328 Q HA -0.033 4.306 4.340 -0.003 0.000 0.203 328 Q C 2.972 178.953 176.000 -0.032 0.000 0.976 328 Q CA 2.003 57.792 55.803 -0.023 0.000 0.858 328 Q CB -0.103 28.593 28.738 -0.069 0.000 0.907 328 Q HN 0.888 nan 8.270 nan 0.000 0.433 329 A N 1.403 124.204 122.820 -0.031 0.000 1.877 329 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 329 A C 2.343 179.918 177.584 -0.015 0.000 1.186 329 A CA 1.645 53.666 52.037 -0.026 0.000 0.620 329 A CB -0.804 18.182 19.000 -0.022 0.000 0.822 329 A HN 0.397 nan 8.150 nan 0.000 0.443 330 A N -0.226 122.588 122.820 -0.011 0.000 1.877 330 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 330 A C 2.478 180.071 177.584 0.015 0.000 1.186 330 A CA 2.739 54.776 52.037 0.000 0.000 0.620 330 A CB -1.500 17.502 19.000 0.002 0.000 0.822 330 A HN 0.765 nan 8.150 nan 0.000 0.443 331 T N -1.983 112.587 114.554 0.028 0.000 2.708 331 T HA -0.198 4.150 4.350 -0.003 0.000 0.266 331 T C 1.997 176.717 174.700 0.034 0.000 1.037 331 T CA 2.392 64.528 62.100 0.061 0.000 1.146 331 T CB -1.461 67.479 68.868 0.120 0.000 0.865 331 T HN 0.668 nan 8.240 nan 0.000 0.435 332 T N 0.711 115.268 114.554 0.004 0.000 2.867 332 T HA 0.150 4.499 4.350 -0.003 0.000 0.268 332 T C 2.272 176.968 174.700 -0.008 0.000 1.057 332 T CA 1.186 63.277 62.100 -0.015 0.000 1.136 332 T CB -0.811 68.032 68.868 -0.043 0.000 0.874 332 T HN 0.526 nan 8.240 nan 0.000 0.466 333 A N 1.329 124.146 122.820 -0.005 0.000 1.898 333 A HA 0.221 4.539 4.320 -0.003 0.000 0.216 333 A C 2.464 180.049 177.584 0.002 0.000 1.181 333 A CA 1.224 53.258 52.037 -0.004 0.000 0.620 333 A CB -0.932 18.065 19.000 -0.005 0.000 0.819 333 A HN 0.550 nan 8.150 nan 0.000 0.442 334 L N -0.260 120.969 121.223 0.009 0.000 2.017 334 L HA -0.229 4.110 4.340 -0.003 0.000 0.208 334 L C 2.438 179.315 176.870 0.013 0.000 1.073 334 L CA 2.305 57.152 54.840 0.011 0.000 0.745 334 L CB -0.483 41.590 42.059 0.023 0.000 0.894 334 L HN 0.580 nan 8.230 nan 0.000 0.432 335 N N -0.021 118.690 118.700 0.019 0.000 2.069 335 N HA -0.197 4.541 4.740 -0.003 0.000 0.191 335 N C 1.781 177.297 175.510 0.011 0.000 1.031 335 N CA 1.916 54.977 53.050 0.019 0.000 0.852 335 N CB -0.139 38.358 38.487 0.017 0.000 1.018 335 N HN 0.399 nan 8.380 nan 0.000 0.423 336 A N 0.405 123.228 122.820 0.004 0.000 1.865 336 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 336 A C 2.400 179.986 177.584 0.005 0.000 1.191 336 A CA 2.205 54.243 52.037 0.002 0.000 0.623 336 A CB -1.502 17.496 19.000 -0.003 0.000 0.826 336 A HN 0.477 nan 8.150 nan 0.000 0.444 337 A N 0.134 122.955 122.820 0.003 0.000 1.883 337 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 337 A C 1.970 179.556 177.584 0.003 0.000 1.186 337 A CA 2.334 54.372 52.037 0.001 0.000 0.624 337 A CB -0.910 18.088 19.000 -0.004 0.000 0.822 337 A HN 0.653 nan 8.150 nan 0.000 0.444 338 N N -0.490 118.212 118.700 0.003 0.000 2.205 338 N HA -0.184 4.555 4.740 -0.003 0.000 0.186 338 N C 1.601 177.122 175.510 0.019 0.000 1.015 338 N CA 1.784 54.837 53.050 0.004 0.000 0.862 338 N CB -0.217 38.273 38.487 0.005 0.000 0.986 338 N HN 0.593 nan 8.380 nan 0.000 0.429 339 E N -0.539 119.673 120.200 0.020 0.000 2.077 339 E HA -0.087 4.261 4.350 -0.003 0.000 0.193 339 E C 1.629 178.248 176.600 0.032 0.000 0.989 339 E CA 0.995 57.411 56.400 0.027 0.000 0.800 339 E CB -0.001 29.711 29.700 0.020 0.000 0.746 339 E HN 0.336 nan 8.360 nan 0.000 0.452 340 I N 0.719 121.304 120.570 0.025 0.000 2.193 340 I HA -0.205 3.964 4.170 -0.003 0.000 0.240 340 I C 2.593 178.734 176.117 0.040 0.000 1.084 340 I CA 1.862 63.179 61.300 0.028 0.000 1.365 340 I CB -1.860 36.151 38.000 0.018 0.000 1.064 340 I HN 0.301 nan 8.210 nan 0.000 0.410 341 T N -0.750 113.824 114.554 0.033 0.000 2.788 341 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 341 T C 1.997 176.751 174.700 0.090 0.000 1.044 341 T CA 1.236 63.361 62.100 0.043 0.000 1.139 341 T CB -0.983 67.888 68.868 0.005 0.000 0.867 341 T HN 0.092 nan 8.240 nan 0.000 0.454 342 V N 2.129 122.095 119.914 0.087 0.000 2.307 342 V HA 0.000 4.119 4.120 -0.003 0.000 0.245 342 V C 3.278 179.487 176.094 0.192 0.000 1.045 342 V CA 1.522 63.915 62.300 0.156 0.000 1.024 342 V CB -1.408 30.483 31.823 0.113 0.000 0.651 342 V HN 0.680 nan 8.190 nan 0.000 0.449 343 A N 0.033 122.921 122.820 0.113 0.000 1.940 343 A HA -0.149 4.170 4.320 -0.003 0.000 0.219 343 A C 2.406 180.036 177.584 0.077 0.000 1.176 343 A CA 2.149 54.235 52.037 0.083 0.000 0.631 343 A CB -0.744 18.288 19.000 0.053 0.000 0.814 343 A HN 0.573 nan 8.150 nan 0.000 0.446 344 A N -1.105 121.770 122.820 0.090 0.000 1.902 344 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 344 A C 2.081 179.731 177.584 0.110 0.000 1.181 344 A CA 1.531 53.617 52.037 0.081 0.000 0.623 344 A CB -0.710 18.336 19.000 0.077 0.000 0.818 344 A HN 0.799 nan 8.150 nan 0.000 0.443 345 F N 0.438 120.410 119.950 0.036 0.000 2.146 345 F HA -0.088 4.437 4.527 -0.003 0.000 0.298 345 F C 1.795 177.638 175.800 0.071 0.000 1.096 345 F CA 1.571 59.608 58.000 0.061 0.000 1.275 345 F CB -0.140 38.910 39.000 0.084 0.000 1.008 345 F HN 0.123 nan 8.300 nan 0.000 0.480 346 L N 0.271 121.420 121.223 -0.124 0.000 2.141 346 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 346 L C 2.582 179.343 176.870 -0.181 0.000 1.094 346 L CA 0.981 55.687 54.840 -0.223 0.000 0.763 346 L CB -0.929 41.123 42.059 -0.011 0.000 0.908 346 L HN 0.284 nan 8.230 nan 0.000 0.437 347 A N -1.290 121.474 122.820 -0.094 0.000 2.238 347 A HA -0.059 4.260 4.320 -0.003 0.000 0.208 347 A C 1.115 178.650 177.584 -0.082 0.000 1.177 347 A CA 0.097 52.095 52.037 -0.065 0.000 0.804 347 A CB -0.180 18.807 19.000 -0.021 0.000 0.823 347 A HN 0.552 nan 8.150 nan 0.000 0.482 348 Q N -1.842 117.874 119.800 -0.141 0.000 2.502 348 Q HA -0.265 4.073 4.340 -0.003 0.000 0.273 348 Q C 0.655 176.635 176.000 -0.033 0.000 1.127 348 Q CA 1.081 56.813 55.803 -0.117 0.000 0.952 348 Q CB -1.721 26.956 28.738 -0.101 0.000 1.333 348 Q HN 0.888 nan 8.270 nan 0.000 0.494 349 Q N -0.287 119.512 119.800 -0.001 0.000 2.339 349 Q HA 0.192 4.530 4.340 -0.003 0.000 0.205 349 Q C 1.099 177.131 176.000 0.053 0.000 0.925 349 Q CA 1.088 56.905 55.803 0.024 0.000 0.898 349 Q CB 0.493 29.246 28.738 0.026 0.000 1.013 349 Q HN 0.640 nan 8.270 nan 0.000 0.504 350 I N -3.064 117.566 120.570 0.100 0.000 3.074 350 I HA 0.500 4.668 4.170 -0.003 0.000 0.310 350 I C -0.932 175.335 176.117 0.250 0.000 1.153 350 I CA -1.545 59.836 61.300 0.135 0.000 0.993 350 I CB 2.022 40.092 38.000 0.117 0.000 1.237 350 I HN -0.239 nan 8.210 nan 0.000 0.443 351 R N 1.199 121.823 120.500 0.206 0.000 2.582 351 R HA 0.261 4.599 4.340 -0.003 0.000 0.271 351 R C 0.512 176.965 176.300 0.256 0.000 1.078 351 R CA -0.370 55.892 56.100 0.271 0.000 1.127 351 R CB 0.830 31.217 30.300 0.144 0.000 1.038 351 R HN 0.744 nan 8.270 nan 0.000 0.500 352 F N 1.901 121.907 119.950 0.094 0.000 2.115 352 F HA -0.303 4.224 4.527 0.001 0.000 0.300 352 F C 2.115 177.751 175.800 -0.274 0.000 1.092 352 F CA 2.325 60.039 58.000 -0.475 0.000 1.245 352 F CB -0.102 38.687 39.000 -0.352 0.000 0.995 352 F HN 0.620 nan 8.300 nan 0.000 0.481 353 T N -2.998 111.458 114.554 -0.163 0.000 2.995 353 T HA -0.120 4.228 4.350 -0.003 0.000 0.269 353 T C 1.434 176.017 174.700 -0.196 0.000 1.091 353 T CA 1.078 63.045 62.100 -0.221 0.000 1.128 353 T CB -0.518 68.323 68.868 -0.044 0.000 0.891 353 T HN 0.248 nan 8.240 nan 0.000 0.492 354 D N 1.152 121.478 120.400 -0.123 0.000 2.310 354 D HA 0.106 4.745 4.640 -0.003 0.000 0.212 354 D C 1.894 178.127 176.300 -0.112 0.000 0.965 354 D CA 0.306 54.260 54.000 -0.076 0.000 0.879 354 D CB -0.218 40.580 40.800 -0.004 0.000 0.921 354 D HN 0.450 nan 8.370 nan 0.000 0.510 355 I N 1.215 121.660 120.570 -0.209 0.000 2.099 355 I HA -0.304 3.865 4.170 -0.003 0.000 0.239 355 I C 2.519 178.535 176.117 -0.169 0.000 1.066 355 I CA 1.292 62.469 61.300 -0.205 0.000 1.324 355 I CB -0.278 37.507 38.000 -0.359 0.000 1.037 355 I HN -0.050 nan 8.210 nan 0.000 0.401 356 A N 0.649 123.341 122.820 -0.213 0.000 1.877 356 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 356 A C 2.529 180.055 177.584 -0.096 0.000 1.186 356 A CA 2.050 54.000 52.037 -0.145 0.000 0.620 356 A CB -0.985 17.924 19.000 -0.152 0.000 0.822 356 A HN 0.465 nan 8.150 nan 0.000 0.443 357 A N -0.694 122.072 122.820 -0.091 0.000 1.858 357 A HA -0.045 4.273 4.320 -0.003 0.000 0.216 357 A C 2.058 179.615 177.584 -0.046 0.000 1.190 357 A CA 1.798 53.800 52.037 -0.059 0.000 0.617 357 A CB -0.685 18.285 19.000 -0.051 0.000 0.827 357 A HN 0.409 nan 8.150 nan 0.000 0.443 358 L N 0.471 121.667 121.223 -0.045 0.000 2.042 358 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 358 L C 2.165 179.018 176.870 -0.029 0.000 1.076 358 L CA 1.790 56.612 54.840 -0.030 0.000 0.749 358 L CB -1.016 41.030 42.059 -0.022 0.000 0.893 358 L HN 0.361 nan 8.230 nan 0.000 0.432 359 N N -0.673 118.003 118.700 -0.041 0.000 2.069 359 N HA -0.197 4.541 4.740 -0.003 0.000 0.191 359 N C 1.803 177.296 175.510 -0.030 0.000 1.031 359 N CA 1.341 54.371 53.050 -0.034 0.000 0.852 359 N CB -0.513 37.947 38.487 -0.045 0.000 1.018 359 N HN 0.221 nan 8.380 nan 0.000 0.423 360 L N 0.715 121.916 121.223 -0.036 0.000 2.017 360 L HA -0.067 4.271 4.340 -0.003 0.000 0.208 360 L C 2.325 179.181 176.870 -0.023 0.000 1.073 360 L CA 1.695 56.517 54.840 -0.031 0.000 0.745 360 L CB -1.280 40.758 42.059 -0.036 0.000 0.894 360 L HN 0.083 nan 8.230 nan 0.000 0.432 361 S N -1.163 114.524 115.700 -0.022 0.000 2.365 361 S HA -0.188 4.280 4.470 -0.003 0.000 0.225 361 S C 1.984 176.576 174.600 -0.012 0.000 1.039 361 S CA 1.730 59.920 58.200 -0.016 0.000 1.033 361 S CB -0.522 62.669 63.200 -0.015 0.000 0.887 361 S HN 0.349 nan 8.310 nan 0.000 0.447 362 V N 2.078 121.985 119.914 -0.012 0.000 2.343 362 V HA -0.145 3.974 4.120 -0.003 0.000 0.247 362 V C 2.385 178.474 176.094 -0.009 0.000 1.051 362 V CA 1.812 64.107 62.300 -0.009 0.000 1.036 362 V CB -0.680 31.138 31.823 -0.008 0.000 0.654 362 V HN 0.492 nan 8.190 nan 0.000 0.451 363 L N -0.328 120.889 121.223 -0.010 0.000 2.141 363 L HA -0.175 4.164 4.340 -0.003 0.000 0.209 363 L C 2.579 179.445 176.870 -0.008 0.000 1.094 363 L CA 1.541 56.377 54.840 -0.008 0.000 0.763 363 L CB -0.646 41.408 42.059 -0.009 0.000 0.908 363 L HN 0.435 nan 8.230 nan 0.000 0.437 364 E N 0.385 120.580 120.200 -0.009 0.000 2.110 364 E HA -0.224 4.125 4.350 -0.003 0.000 0.193 364 E C 2.069 178.665 176.600 -0.007 0.000 0.988 364 E CA 1.108 57.504 56.400 -0.008 0.000 0.804 364 E CB -0.005 29.689 29.700 -0.009 0.000 0.745 364 E HN 0.483 nan 8.360 nan 0.000 0.458 365 K N -0.119 120.277 120.400 -0.007 0.000 2.228 365 K HA -0.007 4.311 4.320 -0.003 0.000 0.202 365 K C 2.055 178.651 176.600 -0.006 0.000 1.051 365 K CA 0.502 56.786 56.287 -0.006 0.000 0.960 365 K CB 0.053 32.550 32.500 -0.005 0.000 0.743 365 K HN 0.019 nan 8.250 nan 0.000 0.458 366 M N 1.412 121.009 119.600 -0.006 0.000 2.605 366 M HA -0.212 4.266 4.480 -0.003 0.000 0.269 366 M C 0.010 176.306 176.300 -0.006 0.000 1.064 366 M CA 1.723 57.019 55.300 -0.007 0.000 1.078 366 M CB -0.962 31.634 32.600 -0.007 0.000 1.234 366 M HN 0.240 nan 8.290 nan 0.000 0.483 367 D N 0.619 121.016 120.400 -0.006 0.000 2.746 367 D HA -0.172 4.467 4.640 -0.003 0.000 0.241 367 D C -0.225 176.071 176.300 -0.007 0.000 1.140 367 D CA 0.563 54.559 54.000 -0.006 0.000 0.707 367 D CB -1.058 39.739 40.800 -0.005 0.000 1.034 367 D HN 0.399 nan 8.370 nan 0.000 0.423 368 M N -0.179 119.416 119.600 -0.009 0.000 2.705 368 M HA 0.341 4.820 4.480 -0.003 0.000 0.311 368 M C 0.844 177.137 176.300 -0.011 0.000 1.214 368 M CA -0.871 54.422 55.300 -0.010 0.000 0.920 368 M CB 2.129 34.722 32.600 -0.012 0.000 1.687 368 M HN -0.020 nan 8.290 nan 0.000 0.481 369 R N 0.603 121.096 120.500 -0.012 0.000 2.459 369 R HA 0.353 4.691 4.340 -0.003 0.000 0.281 369 R C -0.809 175.480 176.300 -0.017 0.000 1.050 369 R CA -0.664 55.428 56.100 -0.013 0.000 1.055 369 R CB 0.616 30.910 30.300 -0.011 0.000 1.045 369 R HN 0.562 nan 8.270 nan 0.000 0.495 370 E N 3.040 123.229 120.200 -0.018 0.000 2.417 370 E HA 0.053 4.402 4.350 -0.003 0.000 0.261 370 E C -1.933 174.650 176.600 -0.029 0.000 1.000 370 E CA -1.395 54.990 56.400 -0.024 0.000 0.919 370 E CB 0.392 30.081 29.700 -0.019 0.000 0.955 370 E HN 0.428 nan 8.360 nan 0.000 0.455 371 P HA -0.070 nan 4.420 nan 0.000 0.268 371 P C 0.135 177.408 177.300 -0.044 0.000 1.208 371 P CA 0.124 63.198 63.100 -0.043 0.000 0.777 371 P CB 0.587 32.252 31.700 -0.058 0.000 0.875 372 Q N 0.094 119.873 119.800 -0.036 0.000 2.246 372 Q HA 0.172 4.510 4.340 -0.003 0.000 0.222 372 Q C 0.374 176.356 176.000 -0.030 0.000 0.851 372 Q CA 0.381 56.166 55.803 -0.031 0.000 0.945 372 Q CB 0.166 28.891 28.738 -0.021 0.000 1.122 372 Q HN 0.669 nan 8.270 nan 0.000 0.508 373 C N -4.493 114.788 119.300 -0.031 0.000 3.320 373 C HA 0.542 5.001 4.460 -0.003 0.000 0.335 373 C C 1.840 176.814 174.990 -0.026 0.000 1.430 373 C CA -0.827 58.178 59.018 -0.022 0.000 1.271 373 C CB 0.491 28.222 27.740 -0.015 0.000 1.609 373 C HN -0.051 nan 8.230 nan 0.000 0.457 374 V N 1.176 121.084 119.914 -0.010 0.000 2.287 374 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 374 V C 2.203 178.285 176.094 -0.021 0.000 1.053 374 V CA 2.849 65.141 62.300 -0.013 0.000 1.027 374 V CB -0.802 31.032 31.823 0.018 0.000 0.646 374 V HN 0.991 nan 8.190 nan 0.000 0.447 375 D N -0.043 120.348 120.400 -0.014 0.000 2.190 375 D HA -0.166 4.473 4.640 -0.003 0.000 0.200 375 D C 1.849 178.136 176.300 -0.020 0.000 0.992 375 D CA 1.301 55.291 54.000 -0.015 0.000 0.854 375 D CB -0.250 40.543 40.800 -0.012 0.000 0.936 375 D HN 0.456 nan 8.370 nan 0.000 0.462 376 D N -0.789 119.597 120.400 -0.024 0.000 2.149 376 D HA -0.063 4.575 4.640 -0.003 0.000 0.201 376 D C 2.205 178.485 176.300 -0.034 0.000 0.972 376 D CA 0.248 54.231 54.000 -0.027 0.000 0.835 376 D CB -0.249 40.533 40.800 -0.029 0.000 0.966 376 D HN 0.073 nan 8.370 nan 0.000 0.476 377 V N 1.055 120.941 119.914 -0.045 0.000 2.295 377 V HA -0.212 3.906 4.120 -0.003 0.000 0.246 377 V C 2.566 178.633 176.094 -0.044 0.000 1.049 377 V CA 1.178 63.443 62.300 -0.058 0.000 1.024 377 V CB -0.441 31.331 31.823 -0.086 0.000 0.648 377 V HN 0.220 nan 8.190 nan 0.000 0.447 378 L N -0.164 121.038 121.223 -0.036 0.000 2.079 378 L HA -0.205 4.134 4.340 -0.003 0.000 0.210 378 L C 2.696 179.553 176.870 -0.022 0.000 1.081 378 L CA 1.865 56.689 54.840 -0.027 0.000 0.752 378 L CB -0.778 41.269 42.059 -0.020 0.000 0.896 378 L HN 0.414 nan 8.230 nan 0.000 0.433 379 S N -0.173 115.514 115.700 -0.021 0.000 2.356 379 S HA -0.150 4.319 4.470 -0.003 0.000 0.223 379 S C 1.985 176.574 174.600 -0.018 0.000 1.032 379 S CA 1.476 59.665 58.200 -0.017 0.000 1.005 379 S CB -0.166 63.024 63.200 -0.017 0.000 0.867 379 S HN 0.181 nan 8.310 nan 0.000 0.449 380 V N 1.803 121.704 119.914 -0.022 0.000 2.295 380 V HA -0.171 3.948 4.120 -0.003 0.000 0.246 380 V C 2.324 178.407 176.094 -0.019 0.000 1.049 380 V CA 2.361 64.649 62.300 -0.021 0.000 1.024 380 V CB -1.075 30.733 31.823 -0.026 0.000 0.648 380 V HN 0.635 nan 8.190 nan 0.000 0.447 381 D N 0.307 120.693 120.400 -0.022 0.000 2.106 381 D HA -0.211 4.427 4.640 -0.003 0.000 0.191 381 D C 2.115 178.407 176.300 -0.012 0.000 0.997 381 D CA 1.771 55.760 54.000 -0.019 0.000 0.834 381 D CB -0.204 40.583 40.800 -0.023 0.000 0.956 381 D HN 0.378 nan 8.370 nan 0.000 0.448 382 A N -0.104 122.709 122.820 -0.012 0.000 1.908 382 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 382 A C 2.095 179.675 177.584 -0.007 0.000 1.181 382 A CA 1.961 53.993 52.037 -0.008 0.000 0.627 382 A CB -0.870 18.125 19.000 -0.008 0.000 0.818 382 A HN 0.310 nan 8.150 nan 0.000 0.445 383 N N 0.011 118.706 118.700 -0.008 0.000 2.244 383 N HA 0.015 4.753 4.740 -0.003 0.000 0.183 383 N C 1.758 177.265 175.510 -0.006 0.000 1.016 383 N CA 1.351 54.396 53.050 -0.007 0.000 0.866 383 N CB -0.313 38.169 38.487 -0.008 0.000 0.980 383 N HN 0.471 nan 8.380 nan 0.000 0.430 384 A N 0.829 123.645 122.820 -0.007 0.000 1.930 384 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 384 A C 2.096 179.678 177.584 -0.003 0.000 1.175 384 A CA 1.075 53.109 52.037 -0.005 0.000 0.627 384 A CB -0.274 18.723 19.000 -0.006 0.000 0.815 384 A HN 0.186 nan 8.150 nan 0.000 0.443 385 R N -0.628 119.870 120.500 -0.002 0.000 2.092 385 R HA -0.076 4.263 4.340 -0.003 0.000 0.231 385 R C 2.018 178.319 176.300 0.002 0.000 1.119 385 R CA 1.241 57.342 56.100 0.001 0.000 0.970 385 R CB -0.176 30.125 30.300 0.001 0.000 0.864 385 R HN 0.409 nan 8.270 nan 0.000 0.440 386 E N 0.346 120.546 120.200 -0.000 0.000 2.072 386 E HA -0.105 4.243 4.350 -0.003 0.000 0.191 386 E C 2.122 178.723 176.600 0.001 0.000 0.985 386 E CA 0.925 57.325 56.400 0.000 0.000 0.801 386 E CB -0.093 29.607 29.700 -0.001 0.000 0.750 386 E HN 0.093 nan 8.360 nan 0.000 0.452 387 V N 1.478 121.392 119.914 -0.001 0.000 2.343 387 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 387 V C 2.435 178.529 176.094 -0.000 0.000 1.051 387 V CA 1.750 64.049 62.300 -0.001 0.000 1.036 387 V CB -0.872 30.950 31.823 -0.003 0.000 0.654 387 V HN 0.233 nan 8.190 nan 0.000 0.451 388 A N 0.114 122.934 122.820 0.001 0.000 1.902 388 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 388 A C 2.382 179.969 177.584 0.006 0.000 1.181 388 A CA 1.814 53.853 52.037 0.003 0.000 0.623 388 A CB -0.477 18.525 19.000 0.004 0.000 0.818 388 A HN 0.517 nan 8.150 nan 0.000 0.443 389 R N -0.292 120.212 120.500 0.007 0.000 2.115 389 R HA -0.068 4.270 4.340 -0.003 0.000 0.230 389 R C 2.120 178.425 176.300 0.007 0.000 1.111 389 R CA 1.451 57.556 56.100 0.008 0.000 0.976 389 R CB -0.222 30.082 30.300 0.007 0.000 0.870 389 R HN 0.509 nan 8.270 nan 0.000 0.445 390 K N 0.682 121.084 120.400 0.005 0.000 2.057 390 K HA -0.118 4.200 4.320 -0.003 0.000 0.206 390 K C 1.931 178.534 176.600 0.004 0.000 1.050 390 K CA 1.190 57.479 56.287 0.004 0.000 0.935 390 K CB 0.049 32.550 32.500 0.002 0.000 0.715 390 K HN 0.278 nan 8.250 nan 0.000 0.439 391 E N 0.658 120.860 120.200 0.004 0.000 2.072 391 E HA -0.137 4.212 4.350 -0.003 0.000 0.191 391 E C 2.148 178.752 176.600 0.007 0.000 0.985 391 E CA 1.031 57.433 56.400 0.004 0.000 0.801 391 E CB -0.083 29.618 29.700 0.001 0.000 0.750 391 E HN 0.036 nan 8.360 nan 0.000 0.452 392 V N 1.611 121.532 119.914 0.011 0.000 2.295 392 V HA -0.285 3.834 4.120 -0.003 0.000 0.246 392 V C 2.369 178.472 176.094 0.015 0.000 1.049 392 V CA 1.793 64.103 62.300 0.017 0.000 1.024 392 V CB -0.415 31.422 31.823 0.022 0.000 0.648 392 V HN 0.281 nan 8.190 nan 0.000 0.447 393 M N -0.853 118.754 119.600 0.011 0.000 2.175 393 M HA -0.159 4.320 4.480 -0.003 0.000 0.264 393 M C 2.414 178.718 176.300 0.008 0.000 1.063 393 M CA 1.664 56.969 55.300 0.009 0.000 1.119 393 M CB -0.420 32.184 32.600 0.007 0.000 1.377 393 M HN 0.177 nan 8.290 nan 0.000 0.415 394 R N 0.450 120.954 120.500 0.007 0.000 2.115 394 R HA -0.096 4.242 4.340 -0.003 0.000 0.230 394 R C 2.065 178.369 176.300 0.006 0.000 1.111 394 R CA 0.916 57.019 56.100 0.005 0.000 0.976 394 R CB -0.001 30.301 30.300 0.003 0.000 0.870 394 R HN 0.295 nan 8.270 nan 0.000 0.445 395 L N 0.040 121.268 121.223 0.008 0.000 2.162 395 L HA 0.123 4.462 4.340 -0.003 0.000 0.205 395 L C 2.039 178.917 176.870 0.013 0.000 1.086 395 L CA 1.784 56.630 54.840 0.010 0.000 0.778 395 L CB -0.867 41.200 42.059 0.013 0.000 0.928 395 L HN 0.257 nan 8.230 nan 0.000 0.446 396 A N -0.068 122.761 122.820 0.014 0.000 1.930 396 A HA -0.076 4.243 4.320 -0.003 0.000 0.217 396 A C 1.655 179.245 177.584 0.010 0.000 1.175 396 A CA 1.011 53.057 52.037 0.014 0.000 0.627 396 A CB -0.662 18.347 19.000 0.015 0.000 0.815 396 A HN 0.618 nan 8.150 nan 0.000 0.443 397 S N 0.000 115.705 115.700 0.008 0.000 2.498 397 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 397 S CA 0.000 58.203 58.200 0.006 0.000 1.107 397 S CB 0.000 63.203 63.200 0.005 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517