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 2qrx_1_A DATA FIRST_RESID 3 DATA SEQUENCE NFVNLDIFSN YQKYIDNEQE VRENIRIVVR EIEHLSKEAQ IKLQIIHSDL DATA SEQUENCE SQISAACGLA RKQVELCAQK YQKLAELVPA GQYYRYSDHW TFITQRLIFI DATA SEQUENCE IALVIYLEAG FLVTRETVAE MLGLKISQSE GFHLDVEDYL LGILQLASEL DATA SEQUENCE SRFATNSVTM GDYERSLNIS HFIGDLNTGF RLLNL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.687 175.510 0.294 0.000 1.280 3 N CA 0.000 53.133 53.050 0.138 0.000 0.885 3 N CB 0.000 38.546 38.487 0.098 0.000 1.341 4 F N 0.531 120.489 119.950 0.013 0.000 2.495 4 F HA 0.613 5.140 4.527 -0.000 0.000 0.327 4 F C -0.138 175.678 175.800 0.027 0.000 1.103 4 F CA -0.997 57.011 58.000 0.014 0.000 0.949 4 F CB 1.634 40.641 39.000 0.011 0.000 1.142 4 F HN -0.160 nan 8.300 nan 0.000 0.457 5 V N 4.786 124.520 119.914 -0.300 0.000 2.394 5 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 5 V C -0.244 175.610 176.094 -0.401 0.000 1.031 5 V CA -0.906 61.253 62.300 -0.236 0.000 0.881 5 V CB 1.409 33.123 31.823 -0.182 0.000 0.982 5 V HN 0.620 nan 8.190 nan 0.000 0.451 6 N N 4.893 123.507 118.700 -0.143 0.000 2.437 6 N HA 0.234 4.974 4.740 -0.000 0.000 0.243 6 N C 0.357 175.853 175.510 -0.022 0.000 1.041 6 N CA -0.239 52.748 53.050 -0.106 0.000 0.940 6 N CB 0.837 39.317 38.487 -0.012 0.000 1.133 6 N HN 0.657 nan 8.380 nan 0.000 0.506 7 L N 2.154 123.332 121.223 -0.076 0.000 2.798 7 L HA 0.053 4.393 4.340 -0.000 0.000 0.254 7 L C 0.423 177.310 176.870 0.029 0.000 1.176 7 L CA 0.110 54.950 54.840 -0.001 0.000 0.991 7 L CB -0.183 41.819 42.059 -0.096 0.000 1.225 7 L HN 0.440 nan 8.230 nan 0.000 0.420 8 D N -0.096 120.304 120.400 0.000 0.000 2.338 8 D HA -0.035 4.605 4.640 -0.000 0.000 0.224 8 D C 2.106 178.322 176.300 -0.139 0.000 0.967 8 D CA 0.430 54.403 54.000 -0.046 0.000 0.896 8 D CB 0.373 41.142 40.800 -0.050 0.000 1.028 8 D HN 0.254 nan 8.370 nan 0.000 0.493 9 I N 0.351 120.817 120.570 -0.172 0.000 2.185 9 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 9 I C 1.870 177.619 176.117 -0.613 0.000 1.088 9 I CA 1.325 62.367 61.300 -0.430 0.000 1.347 9 I CB 0.032 37.845 38.000 -0.311 0.000 1.041 9 I HN -0.134 nan 8.210 nan 0.000 0.415 10 F N 0.488 120.298 119.950 -0.232 0.000 2.128 10 F HA -0.204 4.323 4.527 -0.000 0.000 0.295 10 F C 2.959 178.708 175.800 -0.085 0.000 1.100 10 F CA 1.609 59.544 58.000 -0.108 0.000 1.260 10 F CB -0.704 38.267 39.000 -0.047 0.000 1.009 10 F HN 0.182 nan 8.300 nan 0.000 0.476 11 S N -0.371 115.378 115.700 0.082 0.000 2.383 11 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 11 S C 1.872 176.479 174.600 0.011 0.000 1.026 11 S CA 1.395 59.625 58.200 0.051 0.000 0.981 11 S CB -1.017 62.197 63.200 0.023 0.000 0.818 11 S HN 0.510 nan 8.310 nan 0.000 0.472 12 N N -0.549 118.092 118.700 -0.098 0.000 2.453 12 N HA -0.080 4.659 4.740 -0.000 0.000 0.183 12 N C 0.777 176.289 175.510 0.004 0.000 1.041 12 N CA 0.896 53.881 53.050 -0.109 0.000 0.900 12 N CB -0.085 38.263 38.487 -0.232 0.000 0.961 12 N HN 0.471 nan 8.380 nan 0.000 0.443 13 Y N 0.954 121.255 120.300 0.002 0.000 2.503 13 Y HA 0.012 4.562 4.550 -0.000 0.000 0.278 13 Y C 2.400 178.353 175.900 0.088 0.000 1.111 13 Y CA 0.334 58.433 58.100 -0.002 0.000 1.270 13 Y CB -0.517 37.877 38.460 -0.110 0.000 1.063 13 Y HN 0.263 nan 8.280 nan 0.000 0.548 14 Q N 0.441 120.378 119.800 0.228 0.000 2.437 14 Q HA -0.161 4.179 4.340 -0.000 0.000 0.210 14 Q C 1.842 177.938 176.000 0.159 0.000 0.972 14 Q CA 1.312 57.221 55.803 0.177 0.000 0.903 14 Q CB -0.097 28.718 28.738 0.129 0.000 0.967 14 Q HN 0.326 nan 8.270 nan 0.000 0.486 15 K N 0.010 120.513 120.400 0.172 0.000 2.044 15 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 15 K C 1.897 178.606 176.600 0.182 0.000 1.049 15 K CA 1.104 57.479 56.287 0.146 0.000 0.945 15 K CB -0.226 32.348 32.500 0.124 0.000 0.724 15 K HN 0.326 nan 8.250 nan 0.000 0.440 16 Y N 1.559 121.918 120.300 0.098 0.000 2.114 16 Y HA -0.220 4.329 4.550 -0.000 0.000 0.284 16 Y C 1.936 177.872 175.900 0.060 0.000 1.143 16 Y CA 1.675 59.822 58.100 0.079 0.000 1.135 16 Y CB -0.164 38.350 38.460 0.090 0.000 0.980 16 Y HN -0.002 nan 8.280 nan 0.000 0.499 17 I N 0.280 121.060 120.570 0.351 0.000 2.194 17 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 17 I C 2.070 178.234 176.117 0.078 0.000 1.093 17 I CA 1.869 63.288 61.300 0.198 0.000 1.355 17 I CB -0.517 37.600 38.000 0.195 0.000 1.046 17 I HN 0.329 nan 8.210 nan 0.000 0.413 18 D N 0.806 121.254 120.400 0.080 0.000 2.116 18 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 18 D C 1.842 178.146 176.300 0.006 0.000 0.998 18 D CA 1.811 55.837 54.000 0.044 0.000 0.836 18 D CB -0.196 40.634 40.800 0.050 0.000 0.951 18 D HN 0.365 nan 8.370 nan 0.000 0.449 19 N N -0.455 118.233 118.700 -0.020 0.000 2.171 19 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 19 N C 1.711 177.165 175.510 -0.092 0.000 1.021 19 N CA 1.045 54.059 53.050 -0.060 0.000 0.854 19 N CB 0.008 38.450 38.487 -0.076 0.000 0.994 19 N HN -0.070 nan 8.380 nan 0.000 0.426 20 E N 0.599 120.713 120.200 -0.144 0.000 2.058 20 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 20 E C 1.950 178.540 176.600 -0.018 0.000 0.997 20 E CA 1.333 57.666 56.400 -0.111 0.000 0.801 20 E CB -0.175 29.433 29.700 -0.153 0.000 0.746 20 E HN 0.396 nan 8.360 nan 0.000 0.450 21 Q N 0.096 119.895 119.800 -0.002 0.000 2.173 21 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 21 Q C 2.140 178.136 176.000 -0.006 0.000 0.989 21 Q CA 1.804 57.616 55.803 0.014 0.000 0.872 21 Q CB -0.246 28.503 28.738 0.019 0.000 0.909 21 Q HN 0.533 nan 8.270 nan 0.000 0.420 22 E N 0.152 120.337 120.200 -0.025 0.000 2.060 22 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 22 E C 2.172 178.731 176.600 -0.069 0.000 0.974 22 E CA 0.638 57.014 56.400 -0.040 0.000 0.808 22 E CB 0.249 29.927 29.700 -0.038 0.000 0.768 22 E HN 0.089 nan 8.360 nan 0.000 0.453 23 V N 1.586 121.450 119.914 -0.084 0.000 2.231 23 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 23 V C 2.640 178.627 176.094 -0.178 0.000 1.054 23 V CA 2.355 64.570 62.300 -0.142 0.000 1.015 23 V CB -0.621 31.114 31.823 -0.147 0.000 0.638 23 V HN 0.275 nan 8.190 nan 0.000 0.444 24 R N -0.781 119.664 120.500 -0.091 0.000 2.303 24 R HA -0.191 4.149 4.340 -0.000 0.000 0.225 24 R C 2.107 178.339 176.300 -0.114 0.000 1.114 24 R CA 1.133 57.188 56.100 -0.075 0.000 1.007 24 R CB -0.029 30.323 30.300 0.086 0.000 0.861 24 R HN 0.475 nan 8.270 nan 0.000 0.471 25 E N -0.154 119.993 120.200 -0.088 0.000 2.127 25 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 25 E C 1.109 177.658 176.600 -0.086 0.000 0.964 25 E CA 0.856 57.217 56.400 -0.066 0.000 0.832 25 E CB 0.076 29.753 29.700 -0.039 0.000 0.790 25 E HN 0.272 nan 8.360 nan 0.000 0.465 26 N N 0.687 119.323 118.700 -0.107 0.000 2.331 26 N HA -0.092 4.647 4.740 -0.000 0.000 0.180 26 N C 1.656 177.081 175.510 -0.141 0.000 1.019 26 N CA 0.644 53.627 53.050 -0.112 0.000 0.881 26 N CB 0.046 38.465 38.487 -0.113 0.000 0.972 26 N HN 0.211 nan 8.380 nan 0.000 0.435 27 I N 1.236 121.692 120.570 -0.190 0.000 2.110 27 I HA -0.156 4.014 4.170 -0.000 0.000 0.236 27 I C 2.501 178.526 176.117 -0.153 0.000 1.068 27 I CA 0.821 61.996 61.300 -0.208 0.000 1.333 27 I CB -1.016 36.799 38.000 -0.307 0.000 1.054 27 I HN 0.125 nan 8.210 nan 0.000 0.402 28 R N 1.087 121.484 120.500 -0.171 0.000 2.134 28 R HA -0.232 4.108 4.340 -0.000 0.000 0.248 28 R C 2.302 178.589 176.300 -0.021 0.000 1.143 28 R CA 1.865 57.937 56.100 -0.046 0.000 0.957 28 R CB -0.833 29.461 30.300 -0.010 0.000 0.867 28 R HN 0.355 nan 8.270 nan 0.000 0.441 29 I N 0.029 120.571 120.570 -0.046 0.000 2.163 29 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 29 I C 2.305 178.395 176.117 -0.046 0.000 1.085 29 I CA 1.168 62.445 61.300 -0.039 0.000 1.347 29 I CB -0.040 37.931 38.000 -0.048 0.000 1.044 29 I HN 0.002 nan 8.210 nan 0.000 0.408 30 V N 0.053 119.922 119.914 -0.075 0.000 2.244 30 V HA -0.265 3.855 4.120 -0.000 0.000 0.244 30 V C 2.302 178.354 176.094 -0.069 0.000 1.042 30 V CA 1.677 63.922 62.300 -0.092 0.000 1.006 30 V CB -0.351 31.382 31.823 -0.150 0.000 0.641 30 V HN 0.255 nan 8.190 nan 0.000 0.446 31 V N 0.171 120.048 119.914 -0.062 0.000 2.764 31 V HA -0.268 3.852 4.120 -0.000 0.000 0.261 31 V C 2.595 178.717 176.094 0.046 0.000 1.108 31 V CA 1.926 64.226 62.300 0.000 0.000 1.129 31 V CB -0.889 30.984 31.823 0.084 0.000 0.701 31 V HN 0.411 nan 8.190 nan 0.000 0.495 32 R N 0.536 121.056 120.500 0.032 0.000 2.093 32 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 32 R C 2.129 178.478 176.300 0.083 0.000 1.101 32 R CA 1.453 57.588 56.100 0.059 0.000 0.979 32 R CB -0.356 29.968 30.300 0.040 0.000 0.877 32 R HN 0.676 nan 8.270 nan 0.000 0.441 33 E N -0.269 119.956 120.200 0.041 0.000 2.046 33 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 33 E C 1.993 178.656 176.600 0.106 0.000 0.982 33 E CA 1.329 57.760 56.400 0.051 0.000 0.800 33 E CB -0.199 29.494 29.700 -0.012 0.000 0.756 33 E HN 0.259 nan 8.360 nan 0.000 0.449 34 I N 1.610 122.227 120.570 0.079 0.000 2.315 34 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 34 I C 2.597 178.806 176.117 0.153 0.000 1.125 34 I CA 1.210 62.584 61.300 0.124 0.000 1.392 34 I CB -0.330 37.741 38.000 0.119 0.000 1.065 34 I HN 0.151 nan 8.210 nan 0.000 0.424 35 E N 1.163 121.448 120.200 0.141 0.000 2.007 35 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 35 E C 2.076 178.754 176.600 0.130 0.000 0.999 35 E CA 2.032 58.512 56.400 0.133 0.000 0.811 35 E CB -0.462 29.305 29.700 0.112 0.000 0.762 35 E HN 0.499 nan 8.360 nan 0.000 0.450 36 H N -0.034 119.067 119.070 0.051 0.000 2.267 36 H HA -0.170 4.386 4.556 -0.000 0.000 0.291 36 H C 2.036 177.388 175.328 0.041 0.000 1.094 36 H CA 2.651 58.723 56.048 0.040 0.000 1.227 36 H CB -0.291 29.487 29.762 0.027 0.000 1.351 36 H HN 0.149 nan 8.280 nan 0.000 0.483 37 L N -0.849 120.509 121.223 0.224 0.000 1.933 37 L HA -0.286 4.053 4.340 -0.000 0.000 0.220 37 L C 2.775 179.702 176.870 0.096 0.000 1.078 37 L CA 1.812 56.736 54.840 0.139 0.000 0.773 37 L CB -1.206 40.917 42.059 0.106 0.000 0.890 37 L HN 0.397 nan 8.230 nan 0.000 0.434 38 S N 0.146 115.907 115.700 0.101 0.000 2.399 38 S HA -0.333 4.137 4.470 -0.000 0.000 0.235 38 S C 2.026 176.670 174.600 0.075 0.000 1.063 38 S CA 2.362 60.616 58.200 0.091 0.000 1.070 38 S CB -0.282 62.994 63.200 0.126 0.000 0.904 38 S HN 0.308 nan 8.310 nan 0.000 0.456 39 K N 1.072 121.508 120.400 0.061 0.000 2.147 39 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 39 K C 2.165 178.774 176.600 0.016 0.000 1.049 39 K CA 1.893 58.198 56.287 0.029 0.000 0.936 39 K CB -0.442 32.042 32.500 -0.026 0.000 0.722 39 K HN 0.601 nan 8.250 nan 0.000 0.446 40 E N -0.871 119.339 120.200 0.016 0.000 2.122 40 E HA -0.024 4.325 4.350 -0.000 0.000 0.190 40 E C 1.782 178.393 176.600 0.018 0.000 0.977 40 E CA 0.668 57.076 56.400 0.014 0.000 0.820 40 E CB -0.038 29.678 29.700 0.027 0.000 0.770 40 E HN 0.408 nan 8.360 nan 0.000 0.462 41 A N 1.173 124.006 122.820 0.022 0.000 1.986 41 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 41 A C 2.042 179.629 177.584 0.005 0.000 1.171 41 A CA 1.570 53.610 52.037 0.006 0.000 0.640 41 A CB -0.435 18.566 19.000 0.001 0.000 0.811 41 A HN 0.251 nan 8.150 nan 0.000 0.451 42 Q N -1.095 118.726 119.800 0.034 0.000 2.163 42 Q HA 0.027 4.366 4.340 -0.000 0.000 0.198 42 Q C 2.007 178.039 176.000 0.053 0.000 0.954 42 Q CA 0.949 56.791 55.803 0.066 0.000 0.851 42 Q CB -0.088 28.718 28.738 0.112 0.000 0.928 42 Q HN 0.712 nan 8.270 nan 0.000 0.459 43 I N 0.824 121.415 120.570 0.036 0.000 2.493 43 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 43 I C 2.154 178.281 176.117 0.017 0.000 1.160 43 I CA 1.049 62.366 61.300 0.027 0.000 1.445 43 I CB 0.103 38.112 38.000 0.014 0.000 1.086 43 I HN 0.054 nan 8.210 nan 0.000 0.433 44 K N 0.963 121.366 120.400 0.005 0.000 2.044 44 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 44 K C 1.761 178.345 176.600 -0.028 0.000 1.045 44 K CA 1.338 57.621 56.287 -0.008 0.000 0.951 44 K CB -0.435 32.057 32.500 -0.012 0.000 0.738 44 K HN 0.243 nan 8.250 nan 0.000 0.443 45 L N 1.503 122.699 121.223 -0.046 0.000 2.661 45 L HA -0.192 4.148 4.340 -0.000 0.000 0.236 45 L C 2.004 178.812 176.870 -0.103 0.000 1.176 45 L CA 0.460 55.243 54.840 -0.095 0.000 0.836 45 L CB -0.360 41.630 42.059 -0.115 0.000 0.960 45 L HN 0.349 nan 8.230 nan 0.000 0.455 46 Q N 0.387 120.168 119.800 -0.032 0.000 2.046 46 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 46 Q C 2.026 178.022 176.000 -0.007 0.000 0.975 46 Q CA 1.548 57.361 55.803 0.017 0.000 0.836 46 Q CB -0.261 28.507 28.738 0.049 0.000 0.896 46 Q HN 0.358 nan 8.270 nan 0.000 0.428 47 I N 1.062 121.622 120.570 -0.018 0.000 2.290 47 I HA -0.302 3.868 4.170 -0.000 0.000 0.253 47 I C 1.882 177.984 176.117 -0.026 0.000 1.112 47 I CA 1.235 62.532 61.300 -0.005 0.000 1.377 47 I CB -0.655 37.339 38.000 -0.010 0.000 1.060 47 I HN 0.517 nan 8.210 nan 0.000 0.428 48 I N -2.318 118.164 120.570 -0.146 0.000 2.623 48 I HA -0.309 3.861 4.170 -0.000 0.000 0.261 48 I C 2.047 178.173 176.117 0.015 0.000 1.204 48 I CA 1.679 62.881 61.300 -0.163 0.000 1.444 48 I CB -0.932 36.765 38.000 -0.505 0.000 1.094 48 I HN 0.251 nan 8.210 nan 0.000 0.451 49 H N 1.124 120.278 119.070 0.140 0.000 2.465 49 H HA 0.084 4.640 4.556 -0.000 0.000 0.289 49 H C 2.606 178.013 175.328 0.132 0.000 1.022 49 H CA 1.570 57.738 56.048 0.200 0.000 1.340 49 H CB 0.086 29.932 29.762 0.140 0.000 1.437 49 H HN 0.611 nan 8.280 nan 0.000 0.539 50 S N -0.577 115.239 115.700 0.193 0.000 2.483 50 S HA -0.011 4.458 4.470 -0.000 0.000 0.221 50 S C 0.507 175.161 174.600 0.090 0.000 1.030 50 S CA 0.233 58.506 58.200 0.121 0.000 0.925 50 S CB 0.616 63.870 63.200 0.091 0.000 0.795 50 S HN 0.190 nan 8.310 nan 0.000 0.511 51 D N 0.393 120.844 120.400 0.085 0.000 2.381 51 D HA 0.310 4.950 4.640 -0.000 0.000 0.245 51 D C 0.755 177.092 176.300 0.061 0.000 1.297 51 D CA -0.383 53.653 54.000 0.061 0.000 0.931 51 D CB 0.159 40.984 40.800 0.042 0.000 1.334 51 D HN 0.148 nan 8.370 nan 0.000 0.535 52 L N 1.420 122.690 121.223 0.078 0.000 2.089 52 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 52 L C 2.537 179.437 176.870 0.050 0.000 1.079 52 L CA 1.861 56.751 54.840 0.084 0.000 0.758 52 L CB -0.686 41.420 42.059 0.079 0.000 0.891 52 L HN 0.432 nan 8.230 nan 0.000 0.433 53 S N -0.620 115.101 115.700 0.035 0.000 2.380 53 S HA -0.291 4.179 4.470 -0.000 0.000 0.229 53 S C 1.923 176.531 174.600 0.012 0.000 1.043 53 S CA 1.363 59.576 58.200 0.021 0.000 1.038 53 S CB -0.386 62.825 63.200 0.018 0.000 0.872 53 S HN 0.456 nan 8.310 nan 0.000 0.456 54 Q N 0.845 120.652 119.800 0.011 0.000 2.291 54 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 54 Q C 2.199 178.190 176.000 -0.016 0.000 0.970 54 Q CA 0.830 56.632 55.803 -0.001 0.000 0.876 54 Q CB -0.596 28.143 28.738 0.001 0.000 0.935 54 Q HN 0.693 nan 8.270 nan 0.000 0.455 55 I N 0.359 120.919 120.570 -0.017 0.000 2.132 55 I HA -0.443 3.727 4.170 -0.000 0.000 0.238 55 I C 2.355 178.446 176.117 -0.044 0.000 1.012 55 I CA 1.567 62.843 61.300 -0.040 0.000 1.288 55 I CB -0.610 37.379 38.000 -0.019 0.000 0.997 55 I HN 0.137 nan 8.210 nan 0.000 0.402 56 S N -0.167 115.516 115.700 -0.029 0.000 2.372 56 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 56 S C 2.070 176.652 174.600 -0.030 0.000 1.044 56 S CA 1.800 59.983 58.200 -0.029 0.000 1.050 56 S CB -0.357 62.831 63.200 -0.019 0.000 0.901 56 S HN 0.593 nan 8.310 nan 0.000 0.447 57 A N 0.901 123.707 122.820 -0.025 0.000 1.897 57 A HA 0.232 4.552 4.320 -0.000 0.000 0.215 57 A C 2.347 179.913 177.584 -0.030 0.000 1.181 57 A CA 1.655 53.679 52.037 -0.023 0.000 0.620 57 A CB -1.116 17.874 19.000 -0.016 0.000 0.821 57 A HN 0.564 nan 8.150 nan 0.000 0.443 58 A N -0.754 122.042 122.820 -0.039 0.000 1.883 58 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 58 A C 2.319 179.866 177.584 -0.061 0.000 1.186 58 A CA 1.771 53.777 52.037 -0.051 0.000 0.624 58 A CB -1.422 17.538 19.000 -0.068 0.000 0.822 58 A HN 0.586 nan 8.150 nan 0.000 0.444 59 C N -1.068 118.190 119.300 -0.069 0.000 2.398 59 C HA -0.074 4.386 4.460 -0.000 0.000 0.276 59 C C 3.020 177.979 174.990 -0.053 0.000 1.222 59 C CA 0.857 59.832 59.018 -0.071 0.000 1.746 59 C CB -1.686 26.012 27.740 -0.069 0.000 2.039 59 C HN 0.727 nan 8.230 nan 0.000 0.470 60 G N -0.323 108.453 108.800 -0.040 0.000 2.440 60 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 60 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 60 G C 1.602 176.485 174.900 -0.028 0.000 1.154 60 G CA 0.803 45.884 45.100 -0.030 0.000 0.767 60 G HN 0.552 nan 8.290 nan 0.000 0.552 61 L N 0.398 121.604 121.223 -0.028 0.000 1.988 61 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 61 L C 3.318 180.173 176.870 -0.024 0.000 1.071 61 L CA 1.594 56.421 54.840 -0.022 0.000 0.744 61 L CB -0.641 41.406 42.059 -0.019 0.000 0.893 61 L HN 0.323 nan 8.230 nan 0.000 0.433 62 A N 0.281 123.079 122.820 -0.036 0.000 1.909 62 A HA -0.364 3.956 4.320 -0.000 0.000 0.221 62 A C 2.339 179.898 177.584 -0.041 0.000 1.223 62 A CA 2.578 54.588 52.037 -0.045 0.000 0.658 62 A CB -0.926 18.030 19.000 -0.074 0.000 0.831 62 A HN 0.529 nan 8.150 nan 0.000 0.462 63 R N -0.464 120.010 120.500 -0.044 0.000 2.193 63 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 63 R C 2.230 178.512 176.300 -0.029 0.000 1.110 63 R CA 1.680 57.756 56.100 -0.040 0.000 0.988 63 R CB -0.170 30.107 30.300 -0.038 0.000 0.871 63 R HN 0.700 nan 8.270 nan 0.000 0.458 64 K N -0.171 120.216 120.400 -0.023 0.000 2.005 64 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 64 K C 1.842 178.434 176.600 -0.012 0.000 1.044 64 K CA 1.064 57.342 56.287 -0.016 0.000 0.942 64 K CB 0.072 32.566 32.500 -0.011 0.000 0.727 64 K HN 0.024 nan 8.250 nan 0.000 0.439 65 Q N 0.859 120.655 119.800 -0.007 0.000 2.062 65 Q HA -0.181 4.159 4.340 -0.000 0.000 0.209 65 Q C 2.276 178.274 176.000 -0.004 0.000 0.996 65 Q CA 1.578 57.383 55.803 0.003 0.000 0.859 65 Q CB -0.949 27.795 28.738 0.010 0.000 0.920 65 Q HN 0.222 nan 8.270 nan 0.000 0.415 66 V N 1.527 121.429 119.914 -0.019 0.000 2.439 66 V HA -0.287 3.833 4.120 -0.000 0.000 0.253 66 V C 2.036 178.104 176.094 -0.044 0.000 1.074 66 V CA 2.466 64.744 62.300 -0.036 0.000 1.076 66 V CB -0.614 31.179 31.823 -0.049 0.000 0.664 66 V HN 0.616 nan 8.190 nan 0.000 0.461 67 E N -1.048 119.133 120.200 -0.032 0.000 2.473 67 E HA 0.023 4.373 4.350 -0.000 0.000 0.204 67 E C 1.739 178.326 176.600 -0.021 0.000 0.994 67 E CA -0.120 56.260 56.400 -0.034 0.000 0.945 67 E CB -0.195 29.487 29.700 -0.031 0.000 0.990 67 E HN 0.381 nan 8.360 nan 0.000 0.493 68 L N 1.457 122.674 121.223 -0.011 0.000 2.456 68 L HA 0.059 4.399 4.340 -0.000 0.000 0.224 68 L C 1.241 178.116 176.870 0.008 0.000 1.148 68 L CA 0.910 55.749 54.840 -0.002 0.000 0.825 68 L CB -0.109 41.952 42.059 0.004 0.000 0.937 68 L HN 0.616 nan 8.230 nan 0.000 0.450 69 C N -3.725 115.582 119.300 0.012 0.000 3.101 69 C HA 0.769 5.229 4.460 -0.000 0.000 0.253 69 C C 1.562 176.577 174.990 0.042 0.000 1.754 69 C CA -0.293 58.756 59.018 0.051 0.000 1.756 69 C CB -0.933 26.860 27.740 0.089 0.000 3.227 69 C HN 0.340 nan 8.230 nan 0.000 0.483 70 A N 0.211 123.017 122.820 -0.023 0.000 2.303 70 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 70 A C 2.071 179.642 177.584 -0.022 0.000 1.205 70 A CA 0.551 52.544 52.037 -0.073 0.000 0.875 70 A CB -0.156 18.788 19.000 -0.094 0.000 0.910 70 A HN 0.630 nan 8.150 nan 0.000 0.501 71 Q N -0.123 119.673 119.800 -0.006 0.000 2.123 71 Q HA -0.042 4.298 4.340 -0.000 0.000 0.196 71 Q C 1.717 177.704 176.000 -0.022 0.000 0.958 71 Q CA 1.074 56.866 55.803 -0.018 0.000 0.841 71 Q CB 0.060 28.786 28.738 -0.020 0.000 0.915 71 Q HN 0.275 nan 8.270 nan 0.000 0.455 72 K N -0.012 120.394 120.400 0.011 0.000 2.026 72 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 72 K C 1.327 177.861 176.600 -0.110 0.000 1.048 72 K CA 1.187 57.455 56.287 -0.031 0.000 0.929 72 K CB -0.587 31.918 32.500 0.007 0.000 0.713 72 K HN 0.280 nan 8.250 nan 0.000 0.439 73 Y N 1.819 121.976 120.300 -0.239 0.000 2.822 73 Y HA -0.142 4.408 4.550 -0.000 0.000 0.347 73 Y C 1.733 177.366 175.900 -0.444 0.000 1.213 73 Y CA 0.756 58.609 58.100 -0.411 0.000 1.279 73 Y CB -0.169 38.073 38.460 -0.363 0.000 1.107 73 Y HN 0.141 nan 8.280 nan 0.000 0.491 74 Q N -2.079 117.594 119.800 -0.212 0.000 2.330 74 Q HA 0.061 4.401 4.340 -0.000 0.000 0.254 74 Q C 1.687 177.586 176.000 -0.169 0.000 0.777 74 Q CA 0.191 55.886 55.803 -0.180 0.000 0.972 74 Q CB 0.305 28.983 28.738 -0.100 0.000 1.236 74 Q HN 0.346 nan 8.270 nan 0.000 0.508 75 K N 1.010 121.311 120.400 -0.166 0.000 1.973 75 K HA -0.058 4.261 4.320 -0.000 0.000 0.210 75 K C 2.076 178.550 176.600 -0.211 0.000 1.045 75 K CA 0.940 57.135 56.287 -0.154 0.000 0.937 75 K CB -0.214 32.207 32.500 -0.131 0.000 0.721 75 K HN -0.048 nan 8.250 nan 0.000 0.438 76 L N 1.140 122.184 121.223 -0.298 0.000 2.085 76 L HA -0.333 4.007 4.340 -0.000 0.000 0.218 76 L C 2.138 178.775 176.870 -0.389 0.000 1.080 76 L CA 2.226 56.820 54.840 -0.411 0.000 0.776 76 L CB -0.620 41.049 42.059 -0.649 0.000 0.891 76 L HN 0.281 nan 8.230 nan 0.000 0.437 77 A N -0.425 122.131 122.820 -0.441 0.000 1.883 77 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 77 A C 2.179 179.744 177.584 -0.031 0.000 1.186 77 A CA 2.046 53.917 52.037 -0.276 0.000 0.624 77 A CB -0.787 18.049 19.000 -0.274 0.000 0.822 77 A HN 0.750 nan 8.150 nan 0.000 0.444 78 E N -0.892 119.261 120.200 -0.078 0.000 2.371 78 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 78 E C 1.619 178.188 176.600 -0.051 0.000 1.012 78 E CA 0.624 57.001 56.400 -0.037 0.000 0.860 78 E CB -0.236 29.437 29.700 -0.046 0.000 0.811 78 E HN 0.378 nan 8.360 nan 0.000 0.502 79 L N 1.426 122.592 121.223 -0.096 0.000 2.376 79 L HA 0.071 4.411 4.340 -0.000 0.000 0.219 79 L C 0.355 177.146 176.870 -0.132 0.000 1.133 79 L CA 0.693 55.459 54.840 -0.124 0.000 0.816 79 L CB 0.459 42.416 42.059 -0.170 0.000 0.933 79 L HN -0.032 nan 8.230 nan 0.000 0.449 80 V N 2.425 122.293 119.914 -0.077 0.000 2.383 80 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 80 V C -1.870 174.238 176.094 0.024 0.000 1.036 80 V CA -1.384 60.885 62.300 -0.052 0.000 0.889 80 V CB 0.957 32.791 31.823 0.017 0.000 0.985 80 V HN 0.171 nan 8.190 nan 0.000 0.459 81 P HA 0.555 nan 4.420 nan 0.000 0.279 81 P C 0.221 177.581 177.300 0.101 0.000 1.252 81 P CA 0.585 63.719 63.100 0.057 0.000 0.811 81 P CB 1.452 33.181 31.700 0.049 0.000 1.035 82 A N 1.994 124.864 122.820 0.082 0.000 5.391 82 A HA -0.137 4.183 4.320 -0.000 0.000 0.315 82 A C 0.940 178.585 177.584 0.102 0.000 1.874 82 A CA 1.349 53.438 52.037 0.087 0.000 0.714 82 A CB -2.316 16.738 19.000 0.091 0.000 1.335 82 A HN 0.910 nan 8.150 nan 0.000 0.382 83 G N -1.614 107.254 108.800 0.114 0.000 4.928 83 G HA2 0.529 4.489 3.960 -0.000 0.000 0.321 83 G HA3 0.529 4.489 3.960 -0.000 0.000 0.321 83 G C 0.003 175.005 174.900 0.171 0.000 1.455 83 G CA 0.714 45.891 45.100 0.129 0.000 1.081 83 G HN 0.625 nan 8.290 nan 0.000 0.569 84 Q N 0.337 120.261 119.800 0.207 0.000 2.141 84 Q HA 0.155 4.495 4.340 -0.000 0.000 0.248 84 Q C 0.823 177.021 176.000 0.330 0.000 0.834 84 Q CA -0.720 55.238 55.803 0.258 0.000 1.096 84 Q CB 0.553 29.468 28.738 0.295 0.000 1.189 84 Q HN 0.658 nan 8.270 nan 0.000 0.471 85 Y N 0.091 120.451 120.300 0.100 0.000 2.040 85 Y HA -0.377 4.173 4.550 -0.000 0.000 0.275 85 Y C 1.245 177.116 175.900 -0.050 0.000 1.171 85 Y CA 2.062 60.157 58.100 -0.008 0.000 1.123 85 Y CB 0.036 38.298 38.460 -0.331 0.000 0.963 85 Y HN 0.215 nan 8.280 nan 0.000 0.493 86 Y N -0.034 120.449 120.300 0.306 0.000 2.421 86 Y HA -0.130 4.420 4.550 -0.000 0.000 0.292 86 Y C 2.648 178.512 175.900 -0.059 0.000 1.136 86 Y CA 1.384 59.556 58.100 0.120 0.000 1.255 86 Y CB -0.581 37.968 38.460 0.148 0.000 0.991 86 Y HN 0.117 nan 8.280 nan 0.000 0.552 87 R N -0.666 119.847 120.500 0.022 0.000 2.091 87 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 87 R C 1.047 177.047 176.300 -0.499 0.000 1.136 87 R CA 2.144 58.067 56.100 -0.294 0.000 0.959 87 R CB -0.290 29.718 30.300 -0.488 0.000 0.856 87 R HN 0.379 nan 8.270 nan 0.000 0.437 88 Y N -0.929 119.336 120.300 -0.057 0.000 2.498 88 Y HA 0.117 4.667 4.550 -0.000 0.000 0.259 88 Y C 2.308 177.838 175.900 -0.616 0.000 1.086 88 Y CA 0.359 58.407 58.100 -0.085 0.000 1.287 88 Y CB 0.019 38.562 38.460 0.138 0.000 1.146 88 Y HN 0.132 nan 8.280 nan 0.000 0.523 89 S N 0.237 115.342 115.700 -0.993 0.000 2.464 89 S HA -0.322 4.148 4.470 -0.000 0.000 0.255 89 S C 1.356 175.315 174.600 -1.068 0.000 1.027 89 S CA 1.919 59.070 58.200 -1.749 0.000 0.994 89 S CB -0.534 62.076 63.200 -0.983 0.000 0.769 89 S HN 0.438 nan 8.310 nan 0.000 0.502 90 D N 0.955 121.030 120.400 -0.542 0.000 2.264 90 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 90 D C 1.575 177.658 176.300 -0.362 0.000 0.966 90 D CA 1.234 55.025 54.000 -0.347 0.000 0.864 90 D CB -0.295 40.313 40.800 -0.319 0.000 0.933 90 D HN 0.701 nan 8.370 nan 0.000 0.499 91 H N -1.192 117.694 119.070 -0.307 0.000 2.372 91 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 91 H C 0.747 176.120 175.328 0.075 0.000 1.065 91 H CA 1.163 57.167 56.048 -0.073 0.000 1.364 91 H CB -0.084 29.742 29.762 0.106 0.000 1.406 91 H HN 0.277 nan 8.280 nan 0.000 0.521 92 W N -0.103 121.281 121.300 0.139 0.000 2.102 92 W HA 0.464 5.124 4.660 -0.000 0.000 0.357 92 W C -0.055 176.582 176.519 0.198 0.000 0.717 92 W CA -0.639 56.777 57.345 0.119 0.000 2.518 92 W CB -0.100 29.374 29.460 0.023 0.000 2.010 92 W HN -0.235 nan 8.180 nan 0.000 0.672 93 T N -0.283 114.408 114.554 0.228 0.000 3.038 93 T HA 0.133 4.483 4.350 -0.000 0.000 0.244 93 T C 1.290 176.199 174.700 0.349 0.000 1.016 93 T CA 0.639 62.894 62.100 0.259 0.000 1.098 93 T CB -0.153 68.815 68.868 0.166 0.000 0.954 93 T HN 0.261 nan 8.240 nan 0.000 0.469 94 F N 0.625 120.616 119.950 0.068 0.000 2.234 94 F HA 0.082 4.609 4.527 -0.000 0.000 0.296 94 F C 2.137 178.009 175.800 0.119 0.000 1.089 94 F CA -0.061 57.980 58.000 0.069 0.000 1.343 94 F CB -0.101 38.918 39.000 0.032 0.000 1.040 94 F HN 0.081 nan 8.300 nan 0.000 0.498 95 I N 0.667 121.460 120.570 0.372 0.000 2.113 95 I HA -0.258 3.911 4.170 -0.000 0.000 0.238 95 I C 2.467 178.793 176.117 0.349 0.000 1.070 95 I CA 1.765 63.258 61.300 0.321 0.000 1.332 95 I CB -1.473 36.712 38.000 0.309 0.000 1.044 95 I HN 0.072 nan 8.210 nan 0.000 0.402 96 T N 0.308 115.123 114.554 0.434 0.000 2.803 96 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 96 T C 1.877 176.743 174.700 0.276 0.000 1.052 96 T CA 1.316 63.674 62.100 0.431 0.000 1.136 96 T CB -0.153 69.055 68.868 0.566 0.000 0.864 96 T HN 0.366 nan 8.240 nan 0.000 0.467 97 Q N 0.274 120.204 119.800 0.216 0.000 2.046 97 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 97 Q C 2.571 178.673 176.000 0.170 0.000 0.975 97 Q CA 1.187 57.072 55.803 0.136 0.000 0.836 97 Q CB -0.095 28.648 28.738 0.009 0.000 0.896 97 Q HN 0.325 nan 8.270 nan 0.000 0.428 98 R N 0.112 120.724 120.500 0.187 0.000 2.127 98 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 98 R C 2.094 178.557 176.300 0.272 0.000 1.134 98 R CA 0.984 57.235 56.100 0.251 0.000 0.975 98 R CB -0.124 30.303 30.300 0.212 0.000 0.865 98 R HN 0.259 nan 8.270 nan 0.000 0.447 99 L N 0.211 121.550 121.223 0.194 0.000 2.005 99 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 99 L C 2.259 179.175 176.870 0.077 0.000 1.072 99 L CA 1.003 55.910 54.840 0.111 0.000 0.744 99 L CB -0.456 41.645 42.059 0.071 0.000 0.895 99 L HN 0.221 nan 8.230 nan 0.000 0.433 100 I N -0.185 120.456 120.570 0.119 0.000 2.087 100 I HA -0.386 3.784 4.170 -0.000 0.000 0.240 100 I C 2.637 178.802 176.117 0.080 0.000 1.054 100 I CA 1.901 63.267 61.300 0.110 0.000 1.311 100 I CB -1.274 36.806 38.000 0.133 0.000 1.024 100 I HN 0.237 nan 8.210 nan 0.000 0.402 101 F N 1.943 121.891 119.950 -0.003 0.000 2.065 101 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 101 F C 2.450 178.243 175.800 -0.013 0.000 1.112 101 F CA 1.559 59.549 58.000 -0.016 0.000 1.212 101 F CB -0.706 38.289 39.000 -0.009 0.000 0.975 101 F HN -0.096 nan 8.300 nan 0.000 0.476 102 I N 0.317 120.636 120.570 -0.418 0.000 2.052 102 I HA -0.382 3.788 4.170 -0.000 0.000 0.235 102 I C 2.556 178.463 176.117 -0.350 0.000 1.046 102 I CA 2.068 63.067 61.300 -0.501 0.000 1.308 102 I CB -0.606 37.293 38.000 -0.168 0.000 1.031 102 I HN 0.194 nan 8.210 nan 0.000 0.395 103 I N 0.679 121.142 120.570 -0.177 0.000 2.121 103 I HA -0.441 3.728 4.170 -0.000 0.000 0.243 103 I C 2.742 178.774 176.117 -0.143 0.000 1.047 103 I CA 1.863 63.088 61.300 -0.126 0.000 1.308 103 I CB -0.653 37.311 38.000 -0.060 0.000 1.015 103 I HN 0.347 nan 8.210 nan 0.000 0.410 104 A N 0.328 123.066 122.820 -0.136 0.000 1.917 104 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 104 A C 2.237 179.744 177.584 -0.130 0.000 1.182 104 A CA 2.015 53.990 52.037 -0.104 0.000 0.633 104 A CB -0.837 18.129 19.000 -0.056 0.000 0.819 104 A HN 0.437 nan 8.150 nan 0.000 0.448 105 L N -0.142 120.918 121.223 -0.271 0.000 1.976 105 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 105 L C 2.378 179.151 176.870 -0.162 0.000 1.071 105 L CA 2.130 56.813 54.840 -0.261 0.000 0.746 105 L CB -0.742 41.006 42.059 -0.519 0.000 0.890 105 L HN 0.178 nan 8.230 nan 0.000 0.432 106 V N 0.338 120.132 119.914 -0.199 0.000 2.223 106 V HA -0.433 3.686 4.120 -0.000 0.000 0.253 106 V C 2.515 178.544 176.094 -0.109 0.000 1.061 106 V CA 2.460 64.675 62.300 -0.142 0.000 1.035 106 V CB -0.837 30.908 31.823 -0.129 0.000 0.653 106 V HN 0.462 nan 8.190 nan 0.000 0.454 107 I N -0.819 119.685 120.570 -0.111 0.000 2.145 107 I HA -0.300 3.870 4.170 -0.000 0.000 0.244 107 I C 2.324 178.368 176.117 -0.121 0.000 1.075 107 I CA 2.196 63.420 61.300 -0.126 0.000 1.332 107 I CB -1.543 36.330 38.000 -0.210 0.000 1.033 107 I HN 0.524 nan 8.210 nan 0.000 0.410 108 Y N 1.644 121.817 120.300 -0.211 0.000 2.097 108 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 108 Y C 2.526 178.332 175.900 -0.157 0.000 1.152 108 Y CA 1.650 59.612 58.100 -0.230 0.000 1.136 108 Y CB -0.520 37.743 38.460 -0.328 0.000 0.975 108 Y HN 0.014 nan 8.280 nan 0.000 0.498 109 L N 0.133 121.235 121.223 -0.202 0.000 1.944 109 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 109 L C 2.511 179.253 176.870 -0.215 0.000 1.075 109 L CA 2.053 56.761 54.840 -0.219 0.000 0.767 109 L CB -0.934 41.051 42.059 -0.123 0.000 0.890 109 L HN 0.281 nan 8.230 nan 0.000 0.434 110 E N -0.205 119.915 120.200 -0.133 0.000 2.037 110 E HA -0.300 4.050 4.350 -0.000 0.000 0.214 110 E C 1.634 178.194 176.600 -0.068 0.000 1.041 110 E CA 1.890 58.241 56.400 -0.082 0.000 0.872 110 E CB -0.206 29.467 29.700 -0.046 0.000 0.785 110 E HN 0.559 nan 8.360 nan 0.000 0.476 111 A N -0.850 121.963 122.820 -0.012 0.000 2.508 111 A HA 0.425 4.745 4.320 -0.000 0.000 0.257 111 A C 1.146 178.824 177.584 0.158 0.000 1.226 111 A CA 0.624 52.730 52.037 0.115 0.000 0.947 111 A CB 0.694 19.894 19.000 0.334 0.000 1.079 111 A HN 0.370 nan 8.150 nan 0.000 0.531 112 G N -0.208 108.518 108.800 -0.123 0.000 2.221 112 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.265 112 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.265 112 G C -0.115 174.905 174.900 0.200 0.000 1.041 112 G CA 0.820 45.731 45.100 -0.316 0.000 0.807 112 G HN 1.787 nan 8.290 nan 0.000 0.502 113 F N -3.005 116.997 119.950 0.087 0.000 2.779 113 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 113 F C -0.950 175.097 175.800 0.412 0.000 1.164 113 F CA -2.812 55.404 58.000 0.358 0.000 0.924 113 F CB 0.861 39.991 39.000 0.216 0.000 1.348 113 F HN 0.203 nan 8.300 nan 0.000 0.467 114 L N 3.044 124.443 121.223 0.294 0.000 2.290 114 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 114 L C -0.362 176.432 176.870 -0.126 0.000 1.078 114 L CA -0.527 54.388 54.840 0.126 0.000 0.815 114 L CB 1.060 43.216 42.059 0.163 0.000 1.162 114 L HN 0.629 nan 8.230 nan 0.000 0.435 115 V N 2.411 122.246 119.914 -0.133 0.000 3.287 115 V HA 0.224 4.344 4.120 -0.000 0.000 0.306 115 V C 0.716 176.867 176.094 0.095 0.000 1.103 115 V CA -0.108 62.140 62.300 -0.087 0.000 1.159 115 V CB 0.537 32.365 31.823 0.008 0.000 1.036 115 V HN 0.914 nan 8.190 nan 0.000 0.487 116 T N -0.088 114.504 114.554 0.063 0.000 2.902 116 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 116 T C 0.811 175.463 174.700 -0.080 0.000 1.009 116 T CA -0.679 61.432 62.100 0.018 0.000 1.051 116 T CB 1.608 70.478 68.868 0.003 0.000 0.999 116 T HN 0.618 nan 8.240 nan 0.000 0.474 117 R N 0.646 120.875 120.500 -0.452 0.000 2.119 117 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 117 R C 1.695 177.885 176.300 -0.183 0.000 1.146 117 R CA 2.049 57.803 56.100 -0.576 0.000 0.962 117 R CB -0.276 29.498 30.300 -0.878 0.000 0.863 117 R HN 0.776 nan 8.270 nan 0.000 0.442 118 E N -0.813 119.309 120.200 -0.130 0.000 2.153 118 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 118 E C 1.888 178.476 176.600 -0.021 0.000 0.988 118 E CA 1.915 58.283 56.400 -0.054 0.000 0.811 118 E CB -0.218 29.460 29.700 -0.037 0.000 0.746 118 E HN 0.389 nan 8.360 nan 0.000 0.466 119 T N 0.184 114.730 114.554 -0.012 0.000 2.701 119 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 119 T C 2.086 176.790 174.700 0.006 0.000 1.040 119 T CA 1.394 63.498 62.100 0.006 0.000 1.147 119 T CB -0.526 68.352 68.868 0.017 0.000 0.865 119 T HN -0.004 nan 8.240 nan 0.000 0.426 120 V N 2.357 122.286 119.914 0.024 0.000 2.380 120 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 120 V C 2.952 179.053 176.094 0.011 0.000 1.063 120 V CA 1.628 63.950 62.300 0.037 0.000 1.055 120 V CB -1.619 30.278 31.823 0.123 0.000 0.657 120 V HN 0.552 nan 8.190 nan 0.000 0.455 121 A N 0.025 122.855 122.820 0.017 0.000 1.849 121 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 121 A C 2.233 179.818 177.584 0.001 0.000 1.202 121 A CA 2.226 54.275 52.037 0.020 0.000 0.629 121 A CB -0.729 18.286 19.000 0.024 0.000 0.834 121 A HN 0.583 nan 8.150 nan 0.000 0.447 122 E N -1.409 118.791 120.200 -0.001 0.000 2.160 122 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 122 E C 1.994 178.581 176.600 -0.021 0.000 0.991 122 E CA 1.506 57.902 56.400 -0.006 0.000 0.810 122 E CB -0.185 29.514 29.700 -0.002 0.000 0.742 122 E HN 0.692 nan 8.360 nan 0.000 0.466 123 M N -0.149 119.435 119.600 -0.027 0.000 2.349 123 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 123 M C 1.473 177.729 176.300 -0.073 0.000 1.076 123 M CA 1.071 56.347 55.300 -0.040 0.000 1.126 123 M CB 0.377 32.957 32.600 -0.034 0.000 1.392 123 M HN 0.045 nan 8.290 nan 0.000 0.440 124 L N -0.876 120.285 121.223 -0.102 0.000 2.554 124 L HA 0.326 4.665 4.340 -0.000 0.000 0.225 124 L C 0.911 177.693 176.870 -0.147 0.000 1.104 124 L CA 0.320 55.044 54.840 -0.194 0.000 0.866 124 L CB 0.212 42.071 42.059 -0.334 0.000 1.047 124 L HN 0.498 nan 8.230 nan 0.000 0.468 125 G N 1.207 109.963 108.800 -0.074 0.000 2.341 125 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.278 125 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.278 125 G C -0.396 174.494 174.900 -0.016 0.000 1.111 125 G CA -0.257 44.819 45.100 -0.040 0.000 0.982 125 G HN 0.141 nan 8.290 nan 0.000 0.502 126 L N -0.291 120.943 121.223 0.018 0.000 2.370 126 L HA 0.527 4.867 4.340 -0.000 0.000 0.266 126 L C 0.431 177.374 176.870 0.120 0.000 1.002 126 L CA -1.319 53.581 54.840 0.099 0.000 0.818 126 L CB 1.751 43.892 42.059 0.137 0.000 1.325 126 L HN -0.040 nan 8.230 nan 0.000 0.418 127 K N 2.428 122.933 120.400 0.175 0.000 2.355 127 K HA 0.134 4.454 4.320 -0.000 0.000 0.270 127 K C 0.997 177.680 176.600 0.139 0.000 1.003 127 K CA -0.013 56.359 56.287 0.141 0.000 0.957 127 K CB 1.479 34.066 32.500 0.145 0.000 0.939 127 K HN 0.660 nan 8.250 nan 0.000 0.482 128 I N -1.376 119.239 120.570 0.076 0.000 2.928 128 I HA -0.074 4.096 4.170 -0.000 0.000 0.266 128 I C 0.449 176.588 176.117 0.036 0.000 1.234 128 I CA 0.332 61.661 61.300 0.048 0.000 1.483 128 I CB 0.235 38.242 38.000 0.012 0.000 1.097 128 I HN 0.372 nan 8.210 nan 0.000 0.455 129 S N -0.311 115.398 115.700 0.016 0.000 2.543 129 S HA 0.269 4.738 4.470 -0.000 0.000 0.271 129 S C 0.358 174.832 174.600 -0.210 0.000 1.148 129 S CA -0.217 57.927 58.200 -0.093 0.000 0.914 129 S CB 1.786 64.939 63.200 -0.079 0.000 1.096 129 S HN 0.345 nan 8.310 nan 0.000 0.471 130 Q N 3.290 122.708 119.800 -0.636 0.000 2.377 130 Q HA -0.324 4.016 4.340 -0.000 0.000 0.225 130 Q C 1.584 177.423 176.000 -0.267 0.000 1.097 130 Q CA 3.408 58.758 55.803 -0.756 0.000 0.985 130 Q CB -1.568 26.900 28.738 -0.450 0.000 1.071 130 Q HN 0.872 nan 8.270 nan 0.000 0.505 131 S N -0.035 115.578 115.700 -0.145 0.000 2.362 131 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 131 S C 1.457 176.047 174.600 -0.016 0.000 1.032 131 S CA 1.129 59.293 58.200 -0.059 0.000 0.973 131 S CB -0.260 62.914 63.200 -0.044 0.000 0.849 131 S HN 0.636 nan 8.310 nan 0.000 0.465 132 E N 1.096 121.293 120.200 -0.005 0.000 2.516 132 E HA 0.374 4.724 4.350 -0.000 0.000 0.199 132 E C 0.988 177.620 176.600 0.054 0.000 1.069 132 E CA 0.390 56.804 56.400 0.023 0.000 0.876 132 E CB -0.206 29.508 29.700 0.023 0.000 0.843 132 E HN 0.494 nan 8.360 nan 0.000 0.530 133 G N 0.486 109.329 108.800 0.071 0.000 2.320 133 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.274 133 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.274 133 G C -1.451 173.570 174.900 0.202 0.000 1.324 133 G CA -0.894 44.282 45.100 0.125 0.000 0.957 133 G HN 0.146 nan 8.290 nan 0.000 0.481 134 F N 3.925 123.937 119.950 0.104 0.000 2.519 134 F HA 0.328 4.855 4.527 -0.000 0.000 0.381 134 F C 1.472 177.351 175.800 0.133 0.000 1.076 134 F CA 0.146 58.228 58.000 0.137 0.000 1.095 134 F CB 0.042 39.085 39.000 0.071 0.000 1.046 134 F HN 0.684 nan 8.300 nan 0.000 0.559 135 H N 5.384 124.504 119.070 0.084 0.000 2.630 135 H HA 0.452 5.008 4.556 -0.000 0.000 0.343 135 H C -1.481 173.991 175.328 0.240 0.000 1.232 135 H CA -1.431 54.674 56.048 0.095 0.000 1.294 135 H CB 1.583 31.278 29.762 -0.113 0.000 1.746 135 H HN 0.615 nan 8.280 nan 0.000 0.593 136 L N 1.751 123.126 121.223 0.253 0.000 2.265 136 L HA 0.209 4.549 4.340 -0.000 0.000 0.289 136 L C -0.521 176.521 176.870 0.287 0.000 1.033 136 L CA -0.417 54.579 54.840 0.261 0.000 0.814 136 L CB 0.698 42.892 42.059 0.224 0.000 1.203 136 L HN 0.583 nan 8.230 nan 0.000 0.423 137 D N 3.158 123.729 120.400 0.285 0.000 2.348 137 D HA 0.076 4.716 4.640 -0.000 0.000 0.253 137 D C 1.229 177.710 176.300 0.301 0.000 1.161 137 D CA -0.078 54.128 54.000 0.344 0.000 0.876 137 D CB 1.665 42.701 40.800 0.394 0.000 1.160 137 D HN 0.401 nan 8.370 nan 0.000 0.459 138 V N 3.852 123.921 119.914 0.258 0.000 2.370 138 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 138 V C 1.905 178.151 176.094 0.252 0.000 1.068 138 V CA 1.883 64.318 62.300 0.225 0.000 1.061 138 V CB -0.498 31.417 31.823 0.152 0.000 0.656 138 V HN 0.564 nan 8.190 nan 0.000 0.455 139 E N -0.039 120.287 120.200 0.211 0.000 2.072 139 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 139 E C 2.021 178.715 176.600 0.158 0.000 0.985 139 E CA 1.280 57.776 56.400 0.161 0.000 0.801 139 E CB -0.383 29.390 29.700 0.121 0.000 0.750 139 E HN 0.636 nan 8.360 nan 0.000 0.452 140 D N -0.085 120.429 120.400 0.190 0.000 2.087 140 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 140 D C 1.892 178.305 176.300 0.189 0.000 0.993 140 D CA 1.313 55.416 54.000 0.172 0.000 0.828 140 D CB -0.520 40.418 40.800 0.230 0.000 0.968 140 D HN 0.185 nan 8.370 nan 0.000 0.448 141 Y N 1.953 122.332 120.300 0.133 0.000 1.977 141 Y HA -0.289 4.261 4.550 -0.000 0.000 0.264 141 Y C 2.482 178.458 175.900 0.127 0.000 1.167 141 Y CA 1.570 59.743 58.100 0.122 0.000 1.102 141 Y CB -0.831 37.695 38.460 0.110 0.000 0.948 141 Y HN -0.089 nan 8.280 nan 0.000 0.489 142 L N -0.356 120.954 121.223 0.145 0.000 2.137 142 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 142 L C 2.451 179.357 176.870 0.061 0.000 1.085 142 L CA 1.498 56.398 54.840 0.100 0.000 0.760 142 L CB -0.463 41.736 42.059 0.232 0.000 0.893 142 L HN 0.426 nan 8.230 nan 0.000 0.434 143 L N -1.767 119.468 121.223 0.020 0.000 2.307 143 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 143 L C 2.529 179.377 176.870 -0.037 0.000 1.099 143 L CA 0.735 55.556 54.840 -0.031 0.000 0.816 143 L CB -0.636 41.386 42.059 -0.061 0.000 0.952 143 L HN 0.248 nan 8.230 nan 0.000 0.455 144 G N 0.545 109.333 108.800 -0.019 0.000 2.418 144 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 144 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 144 G C 1.464 176.398 174.900 0.057 0.000 1.158 144 G CA 0.377 45.501 45.100 0.040 0.000 0.771 144 G HN 0.137 nan 8.290 nan 0.000 0.545 145 I N 0.554 121.083 120.570 -0.068 0.000 2.361 145 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 145 I C 2.609 178.831 176.117 0.176 0.000 1.133 145 I CA 0.534 61.832 61.300 -0.003 0.000 1.413 145 I CB -1.053 36.861 38.000 -0.144 0.000 1.073 145 I HN 0.077 nan 8.210 nan 0.000 0.424 146 L N 0.822 122.132 121.223 0.146 0.000 2.017 146 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 146 L C 2.611 179.476 176.870 -0.008 0.000 1.073 146 L CA 1.798 56.651 54.840 0.022 0.000 0.745 146 L CB -1.059 40.900 42.059 -0.167 0.000 0.894 146 L HN 0.315 nan 8.230 nan 0.000 0.432 147 Q N -1.204 118.567 119.800 -0.048 0.000 2.030 147 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 147 Q C 2.178 178.162 176.000 -0.027 0.000 0.986 147 Q CA 1.923 57.618 55.803 -0.180 0.000 0.843 147 Q CB -0.537 27.943 28.738 -0.430 0.000 0.904 147 Q HN 0.409 nan 8.270 nan 0.000 0.420 148 L N 0.967 122.351 121.223 0.268 0.000 1.991 148 L HA -0.279 4.061 4.340 -0.000 0.000 0.221 148 L C 2.242 179.244 176.870 0.220 0.000 1.079 148 L CA 2.556 57.633 54.840 0.396 0.000 0.778 148 L CB -0.984 41.237 42.059 0.269 0.000 0.893 148 L HN 0.187 nan 8.230 nan 0.000 0.437 149 A N -1.749 121.173 122.820 0.169 0.000 1.940 149 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 149 A C 2.535 180.179 177.584 0.099 0.000 1.176 149 A CA 2.204 54.328 52.037 0.144 0.000 0.631 149 A CB -1.186 17.917 19.000 0.173 0.000 0.814 149 A HN 0.613 nan 8.150 nan 0.000 0.446 150 S N -0.851 114.881 115.700 0.053 0.000 2.406 150 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 150 S C 2.001 176.633 174.600 0.053 0.000 1.020 150 S CA 1.639 59.849 58.200 0.017 0.000 0.965 150 S CB -0.250 62.920 63.200 -0.050 0.000 0.798 150 S HN 0.634 nan 8.310 nan 0.000 0.488 151 E N 1.193 121.451 120.200 0.097 0.000 2.107 151 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 151 E C 1.877 178.621 176.600 0.239 0.000 0.982 151 E CA 1.062 57.571 56.400 0.180 0.000 0.809 151 E CB -0.461 29.436 29.700 0.328 0.000 0.756 151 E HN 0.587 nan 8.360 nan 0.000 0.459 152 L N 0.079 121.424 121.223 0.204 0.000 2.141 152 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 152 L C 2.401 179.410 176.870 0.231 0.000 1.094 152 L CA 1.118 56.098 54.840 0.234 0.000 0.763 152 L CB -0.415 41.712 42.059 0.113 0.000 0.908 152 L HN 0.092 nan 8.230 nan 0.000 0.437 153 S N -0.265 115.524 115.700 0.149 0.000 2.383 153 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 153 S C 2.059 176.720 174.600 0.101 0.000 1.030 153 S CA 1.323 59.584 58.200 0.101 0.000 1.002 153 S CB -0.293 62.941 63.200 0.057 0.000 0.829 153 S HN 0.353 nan 8.310 nan 0.000 0.467 154 R N -0.180 120.391 120.500 0.118 0.000 2.075 154 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 154 R C 2.069 178.477 176.300 0.179 0.000 1.126 154 R CA 1.194 57.328 56.100 0.056 0.000 0.963 154 R CB -0.331 29.957 30.300 -0.019 0.000 0.858 154 R HN 0.381 nan 8.270 nan 0.000 0.435 155 F N 1.041 121.133 119.950 0.237 0.000 2.146 155 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 155 F C 2.075 177.965 175.800 0.151 0.000 1.096 155 F CA 1.135 59.334 58.000 0.331 0.000 1.275 155 F CB -0.777 38.369 39.000 0.243 0.000 1.008 155 F HN 0.089 nan 8.300 nan 0.000 0.480 156 A N -0.831 122.030 122.820 0.068 0.000 1.908 156 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 156 A C 2.249 179.772 177.584 -0.101 0.000 1.181 156 A CA 2.350 54.329 52.037 -0.096 0.000 0.627 156 A CB -1.396 17.595 19.000 -0.014 0.000 0.818 156 A HN 0.410 nan 8.150 nan 0.000 0.445 157 T N 0.409 114.944 114.554 -0.032 0.000 2.857 157 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 157 T C 1.825 176.489 174.700 -0.060 0.000 1.048 157 T CA 1.310 63.378 62.100 -0.052 0.000 1.139 157 T CB -0.342 68.506 68.868 -0.033 0.000 0.874 157 T HN 0.500 nan 8.240 nan 0.000 0.455 158 N N 0.969 119.666 118.700 -0.005 0.000 2.188 158 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 158 N C 2.139 177.619 175.510 -0.049 0.000 1.018 158 N CA 0.831 53.897 53.050 0.026 0.000 0.858 158 N CB -0.564 38.046 38.487 0.205 0.000 0.989 158 N HN 0.265 nan 8.380 nan 0.000 0.426 159 S N 0.793 116.391 115.700 -0.170 0.000 2.368 159 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 159 S C 2.094 176.541 174.600 -0.256 0.000 1.044 159 S CA 1.400 59.425 58.200 -0.293 0.000 1.062 159 S CB -0.425 62.487 63.200 -0.481 0.000 0.931 159 S HN 0.088 nan 8.310 nan 0.000 0.440 160 V N 1.840 121.580 119.914 -0.291 0.000 2.392 160 V HA -0.159 3.960 4.120 -0.000 0.000 0.249 160 V C 2.803 178.681 176.094 -0.361 0.000 1.059 160 V CA 2.192 64.221 62.300 -0.451 0.000 1.051 160 V CB -1.410 30.184 31.823 -0.382 0.000 0.658 160 V HN 0.898 nan 8.190 nan 0.000 0.455 161 T N -2.789 111.654 114.554 -0.184 0.000 2.951 161 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 161 T C 1.537 176.198 174.700 -0.064 0.000 1.073 161 T CA 1.018 63.058 62.100 -0.100 0.000 1.134 161 T CB -0.306 68.533 68.868 -0.049 0.000 0.884 161 T HN 0.392 nan 8.240 nan 0.000 0.479 162 M N 1.004 120.564 119.600 -0.067 0.000 2.628 162 M HA 0.319 4.799 4.480 -0.000 0.000 0.232 162 M C 1.685 177.971 176.300 -0.023 0.000 1.128 162 M CA 0.464 55.749 55.300 -0.024 0.000 1.040 162 M CB -0.064 32.535 32.600 -0.002 0.000 1.608 162 M HN 0.548 nan 8.290 nan 0.000 0.507 163 G N 0.961 109.701 108.800 -0.099 0.000 2.153 163 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 163 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 163 G C 0.161 175.121 174.900 0.100 0.000 0.994 163 G CA 0.403 45.502 45.100 -0.003 0.000 0.698 163 G HN 0.540 nan 8.290 nan 0.000 0.521 164 D N -0.187 120.182 120.400 -0.052 0.000 3.038 164 D HA 0.261 4.901 4.640 -0.000 0.000 0.243 164 D C 1.660 177.967 176.300 0.012 0.000 1.245 164 D CA -0.825 53.185 54.000 0.016 0.000 0.871 164 D CB -0.483 40.295 40.800 -0.036 0.000 1.089 164 D HN 0.450 nan 8.370 nan 0.000 0.464 165 Y N 0.782 121.068 120.300 -0.025 0.000 2.205 165 Y HA -0.374 4.176 4.550 -0.000 0.000 0.277 165 Y C 2.224 178.119 175.900 -0.008 0.000 1.251 165 Y CA 2.273 60.364 58.100 -0.016 0.000 1.154 165 Y CB -0.391 38.065 38.460 -0.006 0.000 0.949 165 Y HN 0.450 nan 8.280 nan 0.000 0.524 166 E N -0.334 119.959 120.200 0.156 0.000 2.140 166 E HA -0.076 4.273 4.350 -0.000 0.000 0.191 166 E C 2.265 178.907 176.600 0.069 0.000 0.973 166 E CA 0.549 57.013 56.400 0.107 0.000 0.829 166 E CB -0.445 29.309 29.700 0.090 0.000 0.781 166 E HN 0.397 nan 8.360 nan 0.000 0.466 167 R N 1.351 121.869 120.500 0.030 0.000 2.091 167 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 167 R C 2.321 178.607 176.300 -0.024 0.000 1.136 167 R CA 1.738 57.837 56.100 -0.000 0.000 0.959 167 R CB -0.430 29.839 30.300 -0.051 0.000 0.856 167 R HN 0.251 nan 8.270 nan 0.000 0.437 168 S N 0.630 116.286 115.700 -0.074 0.000 2.365 168 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 168 S C 2.032 176.638 174.600 0.010 0.000 1.039 168 S CA 1.471 59.620 58.200 -0.086 0.000 1.033 168 S CB -0.227 62.899 63.200 -0.123 0.000 0.887 168 S HN 0.431 nan 8.310 nan 0.000 0.447 169 L N 1.444 122.701 121.223 0.057 0.000 2.141 169 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 169 L C 2.491 179.484 176.870 0.204 0.000 1.094 169 L CA 0.980 55.882 54.840 0.103 0.000 0.763 169 L CB -0.726 41.411 42.059 0.131 0.000 0.908 169 L HN 0.367 nan 8.230 nan 0.000 0.437 170 N N 0.669 119.495 118.700 0.211 0.000 2.058 170 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 170 N C 1.947 177.645 175.510 0.314 0.000 1.037 170 N CA 1.461 54.677 53.050 0.276 0.000 0.848 170 N CB -0.247 38.358 38.487 0.198 0.000 1.021 170 N HN 0.310 nan 8.380 nan 0.000 0.422 171 I N 1.372 122.087 120.570 0.242 0.000 2.145 171 I HA -0.294 3.876 4.170 -0.000 0.000 0.244 171 I C 2.109 178.355 176.117 0.214 0.000 1.075 171 I CA 1.138 62.572 61.300 0.222 0.000 1.332 171 I CB -0.286 37.798 38.000 0.140 0.000 1.033 171 I HN 0.064 nan 8.210 nan 0.000 0.410 172 S N -0.822 114.960 115.700 0.137 0.000 2.383 172 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 172 S C 1.903 176.534 174.600 0.052 0.000 1.026 172 S CA 0.834 59.072 58.200 0.063 0.000 0.981 172 S CB -0.498 62.690 63.200 -0.020 0.000 0.818 172 S HN 0.453 nan 8.310 nan 0.000 0.472 173 H N -0.139 119.017 119.070 0.143 0.000 2.352 173 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 173 H C 1.992 177.417 175.328 0.162 0.000 1.097 173 H CA 1.587 57.718 56.048 0.138 0.000 1.311 173 H CB -0.480 29.371 29.762 0.148 0.000 1.377 173 H HN 0.449 nan 8.280 nan 0.000 0.504 174 F N 1.046 121.109 119.950 0.189 0.000 2.113 174 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 174 F C 2.497 178.320 175.800 0.038 0.000 1.103 174 F CA 0.855 58.925 58.000 0.115 0.000 1.248 174 F CB -0.439 38.616 39.000 0.092 0.000 0.999 174 F HN -0.041 nan 8.300 nan 0.000 0.475 175 I N 0.001 120.687 120.570 0.193 0.000 2.099 175 I HA -0.273 3.896 4.170 -0.000 0.000 0.239 175 I C 2.751 178.868 176.117 -0.001 0.000 1.066 175 I CA 1.573 62.920 61.300 0.077 0.000 1.324 175 I CB -1.396 36.666 38.000 0.104 0.000 1.037 175 I HN 0.271 nan 8.210 nan 0.000 0.401 176 G N 0.152 108.963 108.800 0.018 0.000 2.517 176 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.222 176 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.222 176 G C 1.176 176.061 174.900 -0.025 0.000 1.109 176 G CA 1.232 46.334 45.100 0.003 0.000 0.746 176 G HN 0.317 nan 8.290 nan 0.000 0.576 177 D N 0.284 120.638 120.400 -0.076 0.000 2.091 177 D HA -0.025 4.615 4.640 -0.000 0.000 0.199 177 D C 2.713 178.887 176.300 -0.211 0.000 0.980 177 D CA 0.423 54.337 54.000 -0.144 0.000 0.831 177 D CB -0.288 40.382 40.800 -0.216 0.000 0.987 177 D HN 0.312 nan 8.370 nan 0.000 0.460 178 L N 0.668 121.709 121.223 -0.303 0.000 2.042 178 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 178 L C 1.990 178.797 176.870 -0.105 0.000 1.076 178 L CA 0.973 55.630 54.840 -0.305 0.000 0.749 178 L CB -0.597 41.327 42.059 -0.225 0.000 0.893 178 L HN -0.008 nan 8.230 nan 0.000 0.432 179 N N -0.414 118.304 118.700 0.029 0.000 2.149 179 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 179 N C 2.021 177.576 175.510 0.075 0.000 1.019 179 N CA 2.006 55.125 53.050 0.115 0.000 0.857 179 N CB -0.605 37.924 38.487 0.070 0.000 0.997 179 N HN 0.507 nan 8.380 nan 0.000 0.426 180 T N -2.759 111.797 114.554 0.004 0.000 2.985 180 T HA 0.059 4.408 4.350 -0.000 0.000 0.266 180 T C 2.044 176.730 174.700 -0.023 0.000 1.076 180 T CA 1.092 63.193 62.100 0.002 0.000 1.135 180 T CB -0.555 68.310 68.868 -0.005 0.000 0.890 180 T HN 0.155 nan 8.240 nan 0.000 0.480 181 G N 0.090 108.825 108.800 -0.108 0.000 2.432 181 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.219 181 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.219 181 G C 1.166 175.991 174.900 -0.126 0.000 1.135 181 G CA 0.465 45.459 45.100 -0.176 0.000 0.767 181 G HN 0.484 nan 8.290 nan 0.000 0.550 182 F N 0.480 120.415 119.950 -0.025 0.000 2.149 182 F HA 0.234 4.761 4.527 -0.000 0.000 0.294 182 F C 2.795 178.587 175.800 -0.013 0.000 1.095 182 F CA 0.547 58.536 58.000 -0.019 0.000 1.276 182 F CB -0.514 38.469 39.000 -0.028 0.000 1.023 182 F HN -0.046 nan 8.300 nan 0.000 0.480 183 R N -0.089 120.521 120.500 0.184 0.000 2.133 183 R HA -0.217 4.123 4.340 -0.000 0.000 0.247 183 R C 1.991 178.334 176.300 0.072 0.000 1.151 183 R CA 1.172 57.329 56.100 0.095 0.000 0.971 183 R CB -0.830 29.506 30.300 0.060 0.000 0.866 183 R HN 0.194 nan 8.270 nan 0.000 0.447 184 L N 0.305 121.565 121.223 0.062 0.000 2.642 184 L HA -0.141 4.199 4.340 -0.000 0.000 0.236 184 L C 0.515 177.418 176.870 0.055 0.000 1.169 184 L CA 0.959 55.824 54.840 0.042 0.000 0.851 184 L CB 0.044 42.114 42.059 0.018 0.000 0.968 184 L HN 0.075 nan 8.230 nan 0.000 0.453 185 L N -2.196 119.079 121.223 0.087 0.000 2.704 185 L HA 0.423 4.763 4.340 -0.000 0.000 0.218 185 L C 0.432 177.340 176.870 0.064 0.000 1.767 185 L CA -0.253 54.640 54.840 0.089 0.000 2.905 185 L CB -0.455 41.692 42.059 0.146 0.000 2.715 185 L HN -0.025 nan 8.230 nan 0.000 0.759 186 N N -1.597 117.137 118.700 0.057 0.000 3.229 186 N HA 0.496 5.236 4.740 -0.000 0.000 0.315 186 N C -1.281 174.228 175.510 -0.000 0.000 1.520 186 N CA -0.457 52.608 53.050 0.024 0.000 0.769 186 N CB 1.405 39.903 38.487 0.018 0.000 1.766 186 N HN 0.145 nan 8.380 nan 0.000 0.618 187 L N 0.000 121.216 121.223 -0.011 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 187 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502