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 1gwb_1_A DATA FIRST_RESID 18 DATA SEQUENCE PIcEVSKVAS HLEVNcDKRN LTALPPDLPK DTTILHLSEN LLYTFSLATL DATA SEQUENCE MPYTRLTQLN LDRCELTKLQ VDGTLPVLGT LDLSHNQLQS LPLLGQTLPA DATA SEQUENCE LTVLDVSFNR LTSLPLGALR GLGELQELYL KGNELKTLPP GLLTPTPKLE DATA SEQUENCE KLSLANNNLT ELPAGLLNGL ENLDTLLLQE NSLYTIPKGF FGSHLLPFAF DATA SEQUENCE LHGNPWLcNc EILYFRRWLQ DNAENVYVWK QGVDVKAMTS NVASVQcDNS DATA SEQUENCE DKFPVYKYPG KGcPTL 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.311 177.300 0.018 0.000 1.155 18 P CA 0.000 63.109 63.100 0.016 0.000 0.800 18 P CB 0.000 31.708 31.700 0.013 0.000 0.726 19 I N -0.412 120.169 120.570 0.017 0.000 4.653 19 I HA -0.457 3.713 4.170 0.000 0.000 0.052 19 I C 1.401 177.529 176.117 0.018 0.000 0.622 19 I CA 2.581 63.892 61.300 0.019 0.000 0.752 19 I CB -1.248 36.766 38.000 0.024 0.000 0.697 19 I HN 0.337 nan 8.210 nan 0.000 0.161 20 c N -0.591 118.021 118.600 0.020 0.000 4.154 20 c HA 0.461 5.031 4.570 0.000 0.000 0.218 20 c C 0.707 174.807 174.090 0.016 0.000 2.068 20 c CA 0.800 57.141 56.329 0.018 0.000 1.321 20 c CB 0.479 43.001 42.510 0.021 0.000 1.644 20 c HN 0.714 nan 8.230 nan 0.000 0.686 21 E N -1.035 119.177 120.200 0.020 0.000 4.548 21 E HA 0.126 4.476 4.350 0.000 0.000 0.394 21 E C -2.066 174.550 176.600 0.027 0.000 1.144 21 E CA -0.207 56.205 56.400 0.019 0.000 1.628 21 E CB -0.355 29.352 29.700 0.011 0.000 0.985 21 E HN 0.218 nan 8.360 nan 0.000 0.501 22 V N 2.487 122.418 119.914 0.029 0.000 2.960 22 V HA 0.899 5.019 4.120 0.000 0.000 0.315 22 V C -0.129 175.987 176.094 0.036 0.000 1.087 22 V CA -0.307 62.015 62.300 0.036 0.000 0.982 22 V CB 2.183 34.028 31.823 0.037 0.000 1.039 22 V HN 0.742 nan 8.190 nan 0.000 0.437 23 S N 1.161 116.888 115.700 0.045 0.000 2.625 23 S HA 0.657 5.127 4.470 0.000 0.000 0.271 23 S C -1.167 173.466 174.600 0.055 0.000 1.161 23 S CA -0.941 57.286 58.200 0.045 0.000 0.820 23 S CB 2.173 65.401 63.200 0.047 0.000 1.137 23 S HN 0.730 nan 8.310 nan 0.000 0.470 24 K N 1.567 121.996 120.400 0.049 0.000 2.637 24 K HA 0.528 4.848 4.320 0.000 0.000 0.248 24 K C -1.900 174.719 176.600 0.032 0.000 0.971 24 K CA -0.414 55.904 56.287 0.050 0.000 0.858 24 K CB 1.135 33.656 32.500 0.035 0.000 1.170 24 K HN 0.438 nan 8.250 nan 0.000 0.443 25 V N 4.413 124.349 119.914 0.038 0.000 2.217 25 V HA 0.411 4.531 4.120 0.000 0.000 0.264 25 V C 0.819 176.823 176.094 -0.150 0.000 1.107 25 V CA 0.378 62.658 62.300 -0.033 0.000 0.913 25 V CB -0.547 31.281 31.823 0.007 0.000 1.153 25 V HN 1.109 nan 8.190 nan 0.000 0.469 26 A N 4.313 127.076 122.820 -0.095 0.000 5.090 26 A HA -0.291 4.029 4.320 0.000 0.000 0.306 26 A C 2.019 179.554 177.584 -0.082 0.000 1.990 26 A CA 1.818 53.792 52.037 -0.105 0.000 0.714 26 A CB -2.258 16.643 19.000 -0.165 0.000 1.281 26 A HN 0.723 nan 8.150 nan 0.000 0.362 27 S N 0.435 116.060 115.700 -0.125 0.000 2.361 27 S HA -0.009 4.461 4.470 0.000 0.000 0.214 27 S C 0.836 175.488 174.600 0.086 0.000 1.034 27 S CA 1.082 59.277 58.200 -0.009 0.000 1.025 27 S CB -0.798 62.427 63.200 0.041 0.000 0.996 27 S HN 0.872 nan 8.310 nan 0.000 0.422 28 H N 0.551 119.630 119.070 0.016 0.000 3.184 28 H HA -0.017 4.539 4.556 0.000 0.000 0.313 28 H C -0.465 174.875 175.328 0.021 0.000 1.003 28 H CA 0.088 56.147 56.048 0.017 0.000 1.299 28 H CB 0.074 29.846 29.762 0.018 0.000 1.181 28 H HN 0.164 nan 8.280 nan 0.000 0.599 29 L N 3.045 124.357 121.223 0.149 0.000 2.492 29 L HA 0.185 4.525 4.340 0.000 0.000 0.259 29 L C -0.625 176.284 176.870 0.065 0.000 1.229 29 L CA -0.148 54.747 54.840 0.091 0.000 0.903 29 L CB 0.813 42.917 42.059 0.074 0.000 1.114 29 L HN 0.583 nan 8.230 nan 0.000 0.494 30 E N 2.097 122.341 120.200 0.073 0.000 2.366 30 E HA 0.413 4.763 4.350 0.000 0.000 0.266 30 E C -0.885 175.750 176.600 0.058 0.000 1.051 30 E CA -0.540 55.895 56.400 0.059 0.000 0.884 30 E CB 2.096 31.856 29.700 0.101 0.000 1.006 30 E HN 0.232 nan 8.360 nan 0.000 0.417 31 V N 2.870 122.815 119.914 0.051 0.000 2.409 31 V HA 0.171 4.292 4.120 0.000 0.000 0.290 31 V C -0.423 175.726 176.094 0.092 0.000 1.017 31 V CA -0.735 61.591 62.300 0.043 0.000 0.841 31 V CB 1.238 33.055 31.823 -0.011 0.000 1.003 31 V HN 0.650 nan 8.190 nan 0.000 0.426 32 N N 3.830 122.581 118.700 0.086 0.000 2.444 32 N HA 0.388 5.128 4.740 0.000 0.000 0.262 32 N C -0.454 175.079 175.510 0.039 0.000 0.974 32 N CA -0.506 52.593 53.050 0.082 0.000 0.933 32 N CB 0.964 39.453 38.487 0.003 0.000 1.137 32 N HN 0.715 nan 8.380 nan 0.000 0.498 33 c N 2.658 121.285 118.600 0.044 0.000 3.114 33 c HA 0.358 4.928 4.570 0.000 0.000 0.215 33 c C -0.346 173.753 174.090 0.015 0.000 1.759 33 c CA -1.163 55.179 56.329 0.022 0.000 1.455 33 c CB -1.451 41.071 42.510 0.019 0.000 2.528 33 c HN 0.649 nan 8.230 nan 0.000 0.511 34 D N 1.121 121.523 120.400 0.002 0.000 2.348 34 D HA 0.154 4.794 4.640 0.000 0.000 0.249 34 D C 0.062 176.354 176.300 -0.014 0.000 1.110 34 D CA 0.071 54.065 54.000 -0.010 0.000 0.967 34 D CB 0.611 41.392 40.800 -0.032 0.000 1.139 34 D HN 0.263 nan 8.370 nan 0.000 0.466 35 K N 0.462 120.851 120.400 -0.017 0.000 5.275 35 K HA -0.258 4.062 4.320 0.000 0.000 0.346 35 K C 0.404 177.001 176.600 -0.005 0.000 0.796 35 K CA 0.586 56.864 56.287 -0.015 0.000 1.003 35 K CB -0.278 32.208 32.500 -0.023 0.000 1.951 35 K HN 0.413 nan 8.250 nan 0.000 0.372 36 R N 1.228 121.730 120.500 0.005 0.000 2.433 36 R HA 0.036 4.376 4.340 0.000 0.000 0.322 36 R C -0.727 175.586 176.300 0.023 0.000 0.808 36 R CA -0.262 55.845 56.100 0.012 0.000 1.046 36 R CB 0.384 30.693 30.300 0.015 0.000 1.740 36 R HN 0.569 nan 8.270 nan 0.000 0.490 37 N N 1.718 120.434 118.700 0.026 0.000 2.650 37 N HA -0.227 4.513 4.740 0.000 0.000 0.272 37 N C 0.371 175.913 175.510 0.053 0.000 1.058 37 N CA 0.806 53.881 53.050 0.043 0.000 0.765 37 N CB -0.640 37.870 38.487 0.038 0.000 0.902 37 N HN 0.413 nan 8.380 nan 0.000 0.551 38 L N -0.251 121.009 121.223 0.062 0.000 2.209 38 L HA -0.081 4.259 4.340 0.000 0.000 0.207 38 L C 1.604 178.528 176.870 0.090 0.000 1.094 38 L CA 1.197 56.078 54.840 0.070 0.000 0.790 38 L CB -0.184 41.916 42.059 0.070 0.000 0.932 38 L HN 0.416 nan 8.230 nan 0.000 0.447 39 T N -1.162 113.467 114.554 0.125 0.000 11.562 39 T HA -0.280 4.070 4.350 0.000 0.000 0.412 39 T C 0.298 175.081 174.700 0.138 0.000 1.498 39 T CA 1.412 63.596 62.100 0.141 0.000 2.462 39 T CB -0.900 68.017 68.868 0.083 0.000 2.836 39 T HN 0.620 nan 8.240 nan 0.000 0.936 40 A N -0.592 122.300 122.820 0.121 0.000 2.610 40 A HA 0.733 5.053 4.320 0.000 0.000 0.291 40 A C -1.307 176.356 177.584 0.132 0.000 1.086 40 A CA -0.690 51.418 52.037 0.119 0.000 0.677 40 A CB 0.924 19.956 19.000 0.053 0.000 1.278 40 A HN 0.738 nan 8.150 nan 0.000 0.414 41 L N 1.632 122.945 121.223 0.150 0.000 2.513 41 L HA 0.407 4.747 4.340 0.000 0.000 0.272 41 L C -2.143 174.782 176.870 0.092 0.000 1.187 41 L CA -0.697 54.236 54.840 0.156 0.000 0.895 41 L CB -0.399 41.761 42.059 0.168 0.000 1.147 41 L HN 0.453 nan 8.230 nan 0.000 0.483 42 P HA 0.134 nan 4.420 nan 0.000 0.269 42 P C -2.057 175.287 177.300 0.073 0.000 1.209 42 P CA -0.864 62.273 63.100 0.062 0.000 0.776 42 P CB 0.087 31.817 31.700 0.049 0.000 0.876 43 P HA -0.245 nan 4.420 nan 0.000 0.205 43 P C 0.998 178.352 177.300 0.090 0.000 1.193 43 P CA 1.833 64.975 63.100 0.070 0.000 0.929 43 P CB -0.339 31.389 31.700 0.047 0.000 0.772 44 D N 0.850 121.293 120.400 0.072 0.000 2.268 44 D HA -0.231 4.410 4.640 0.000 0.000 0.189 44 D C 0.506 176.876 176.300 0.117 0.000 1.010 44 D CA 0.731 54.777 54.000 0.076 0.000 0.862 44 D CB -1.285 39.548 40.800 0.056 0.000 0.943 44 D HN -0.061 nan 8.370 nan 0.000 0.451 45 L N 0.919 122.211 121.223 0.116 0.000 4.201 45 L HA -0.123 4.217 4.340 0.000 0.000 0.552 45 L C -1.794 175.225 176.870 0.248 0.000 0.984 45 L CA 0.386 55.310 54.840 0.141 0.000 0.779 45 L CB -1.621 40.504 42.059 0.110 0.000 0.667 45 L HN 0.395 nan 8.230 nan 0.000 0.967 46 P HA -0.087 nan 4.420 nan 0.000 0.245 46 P C 0.130 177.564 177.300 0.222 0.000 1.347 46 P CA 0.148 63.338 63.100 0.150 0.000 1.314 46 P CB -0.127 31.630 31.700 0.095 0.000 1.679 47 K N 3.262 123.795 120.400 0.222 0.000 2.264 47 K HA -0.128 4.192 4.320 0.000 0.000 0.262 47 K C 0.541 177.208 176.600 0.112 0.000 1.247 47 K CA 0.753 57.108 56.287 0.114 0.000 1.248 47 K CB -0.324 32.096 32.500 -0.134 0.000 0.825 47 K HN 0.425 nan 8.250 nan 0.000 0.468 48 D N 0.646 121.164 120.400 0.197 0.000 4.428 48 D HA -0.086 4.554 4.640 0.000 0.000 0.106 48 D C -0.822 175.554 176.300 0.126 0.000 0.401 48 D CA 0.085 54.157 54.000 0.121 0.000 0.578 48 D CB -0.396 40.450 40.800 0.078 0.000 1.643 48 D HN 0.298 nan 8.370 nan 0.000 0.029 49 T N 0.444 115.101 114.554 0.173 0.000 2.888 49 T HA 0.310 4.660 4.350 0.000 0.000 0.301 49 T C 1.679 176.406 174.700 0.045 0.000 1.001 49 T CA 1.105 63.252 62.100 0.078 0.000 1.147 49 T CB 1.379 70.244 68.868 -0.004 0.000 0.931 49 T HN 0.224 nan 8.240 nan 0.000 0.541 50 T N 0.593 115.150 114.554 0.004 0.000 3.023 50 T HA 0.280 4.630 4.350 0.000 0.000 0.249 50 T C 0.643 175.275 174.700 -0.113 0.000 1.050 50 T CA -0.196 61.884 62.100 -0.034 0.000 1.088 50 T CB 0.139 68.992 68.868 -0.024 0.000 0.946 50 T HN 0.623 nan 8.240 nan 0.000 0.480 51 I N 1.010 121.500 120.570 -0.134 0.000 2.560 51 I HA 0.575 4.745 4.170 0.000 0.000 0.283 51 I C -1.973 173.998 176.117 -0.244 0.000 1.115 51 I CA -1.634 59.535 61.300 -0.219 0.000 1.066 51 I CB 1.746 39.594 38.000 -0.253 0.000 1.221 51 I HN 0.076 nan 8.210 nan 0.000 0.450 52 L N 8.017 129.072 121.223 -0.280 0.000 2.295 52 L HA 0.556 4.896 4.340 0.000 0.000 0.285 52 L C -1.138 175.542 176.870 -0.317 0.000 1.035 52 L CA 0.167 54.862 54.840 -0.242 0.000 0.806 52 L CB 0.988 42.916 42.059 -0.219 0.000 1.214 52 L HN 0.495 nan 8.230 nan 0.000 0.426 53 H N 7.312 126.331 119.070 -0.084 0.000 2.581 53 H HA 0.376 4.932 4.556 0.000 0.000 0.308 53 H C -0.382 174.900 175.328 -0.077 0.000 1.040 53 H CA -0.236 55.766 56.048 -0.076 0.000 1.231 53 H CB 1.711 31.439 29.762 -0.056 0.000 1.396 53 H HN 0.675 nan 8.280 nan 0.000 0.467 54 L N 2.472 123.695 121.223 -0.001 0.000 3.218 54 L HA 0.158 4.498 4.340 0.000 0.000 0.279 54 L C 0.392 177.242 176.870 -0.034 0.000 1.287 54 L CA -0.074 54.746 54.840 -0.034 0.000 1.024 54 L CB 0.465 42.460 42.059 -0.106 0.000 1.409 54 L HN 0.303 nan 8.230 nan 0.000 0.580 55 S N 1.097 116.796 115.700 -0.000 0.000 2.572 55 S HA 0.067 4.537 4.470 0.000 0.000 0.279 55 S C 0.278 174.864 174.600 -0.023 0.000 1.341 55 S CA -0.394 57.800 58.200 -0.011 0.000 1.043 55 S CB 0.396 63.600 63.200 0.007 0.000 0.887 55 S HN 0.594 nan 8.310 nan 0.000 0.516 56 E N 1.045 121.225 120.200 -0.033 0.000 2.452 56 E HA -0.299 4.051 4.350 0.000 0.000 0.155 56 E C -0.622 175.960 176.600 -0.030 0.000 1.746 56 E CA 0.412 56.787 56.400 -0.041 0.000 0.636 56 E CB -1.637 28.034 29.700 -0.049 0.000 1.069 56 E HN 0.487 nan 8.360 nan 0.000 0.335 57 N N 1.065 119.748 118.700 -0.028 0.000 2.972 57 N HA 0.454 5.194 4.740 0.000 0.000 0.262 57 N C -0.978 174.529 175.510 -0.006 0.000 1.478 57 N CA -0.824 52.224 53.050 -0.002 0.000 0.841 57 N CB 1.011 39.507 38.487 0.015 0.000 1.512 57 N HN 0.123 nan 8.380 nan 0.000 0.548 58 L N 2.244 123.500 121.223 0.055 0.000 2.282 58 L HA 0.481 4.821 4.340 0.000 0.000 0.288 58 L C 0.882 177.881 176.870 0.216 0.000 1.033 58 L CA 0.036 54.948 54.840 0.119 0.000 0.807 58 L CB 0.808 43.034 42.059 0.279 0.000 1.209 58 L HN 0.612 nan 8.230 nan 0.000 0.423 59 L N 2.355 123.706 121.223 0.212 0.000 2.567 59 L HA 0.049 4.389 4.340 0.000 0.000 0.228 59 L C 0.597 177.773 176.870 0.510 0.000 1.046 59 L CA -0.047 54.989 54.840 0.326 0.000 1.013 59 L CB 0.177 42.357 42.059 0.203 0.000 1.944 59 L HN 0.431 nan 8.230 nan 0.000 0.510 60 Y N -0.390 119.951 120.300 0.068 0.000 3.062 60 Y HA -0.339 4.211 4.550 0.000 0.000 0.481 60 Y C 0.654 176.596 175.900 0.070 0.000 1.129 60 Y CA 1.513 59.647 58.100 0.056 0.000 2.748 60 Y CB -1.766 36.719 38.460 0.042 0.000 0.834 60 Y HN 0.274 nan 8.280 nan 0.000 0.534 61 T N -0.098 114.623 114.554 0.278 0.000 2.933 61 T HA 0.610 4.960 4.350 0.000 0.000 0.305 61 T C -1.607 173.245 174.700 0.253 0.000 1.092 61 T CA -0.401 61.819 62.100 0.201 0.000 1.008 61 T CB 2.154 71.098 68.868 0.127 0.000 1.102 61 T HN 0.108 nan 8.240 nan 0.000 0.469 62 F N 0.998 120.976 119.950 0.048 0.000 2.665 62 F HA 0.600 5.127 4.527 0.000 0.000 0.308 62 F C -1.056 174.760 175.800 0.027 0.000 1.112 62 F CA -0.421 57.601 58.000 0.036 0.000 0.972 62 F CB 1.976 40.993 39.000 0.029 0.000 1.295 62 F HN 0.460 nan 8.300 nan 0.000 0.440 63 S N 4.661 120.231 115.700 -0.215 0.000 2.659 63 S HA 0.343 4.813 4.470 0.000 0.000 0.312 63 S C 0.363 174.979 174.600 0.025 0.000 1.114 63 S CA -0.530 57.649 58.200 -0.036 0.000 1.063 63 S CB 1.548 64.688 63.200 -0.099 0.000 0.996 63 S HN 0.648 nan 8.310 nan 0.000 0.478 64 L N 2.923 124.260 121.223 0.188 0.000 2.263 64 L HA -0.141 4.200 4.340 0.000 0.000 0.216 64 L C 2.479 179.416 176.870 0.110 0.000 1.111 64 L CA 1.691 56.654 54.840 0.205 0.000 0.773 64 L CB -0.938 41.205 42.059 0.140 0.000 0.906 64 L HN 0.842 nan 8.230 nan 0.000 0.439 65 A N -0.735 122.110 122.820 0.043 0.000 1.883 65 A HA -0.289 4.031 4.320 0.000 0.000 0.217 65 A C 2.431 180.020 177.584 0.008 0.000 1.186 65 A CA 2.354 54.400 52.037 0.016 0.000 0.624 65 A CB -1.187 17.807 19.000 -0.010 0.000 0.822 65 A HN 0.497 nan 8.150 nan 0.000 0.444 66 T N -1.745 112.778 114.554 -0.051 0.000 3.077 66 T HA 0.034 4.384 4.350 0.000 0.000 0.269 66 T C 1.402 176.155 174.700 0.089 0.000 1.146 66 T CA 1.418 63.489 62.100 -0.048 0.000 1.091 66 T CB -0.498 68.249 68.868 -0.201 0.000 0.892 66 T HN 0.333 nan 8.240 nan 0.000 0.533 67 L N -0.527 120.790 121.223 0.157 0.000 2.477 67 L HA 0.257 4.597 4.340 0.000 0.000 0.220 67 L C 3.488 180.532 176.870 0.289 0.000 1.106 67 L CA 0.651 55.677 54.840 0.309 0.000 0.851 67 L CB -0.762 41.454 42.059 0.262 0.000 0.994 67 L HN 0.365 nan 8.230 nan 0.000 0.462 68 M N 0.677 120.357 119.600 0.135 0.000 2.164 68 M HA -0.202 4.279 4.480 0.000 0.000 0.251 68 M C 0.039 176.346 176.300 0.011 0.000 1.087 68 M CA 2.906 58.245 55.300 0.065 0.000 1.071 68 M CB -2.941 29.674 32.600 0.024 0.000 1.347 68 M HN 0.173 nan 8.290 nan 0.000 0.399 69 P HA -0.107 nan 4.420 nan 0.000 0.222 69 P C -0.462 176.590 177.300 -0.413 0.000 1.147 69 P CA 0.903 63.823 63.100 -0.301 0.000 0.790 69 P CB -0.544 30.869 31.700 -0.477 0.000 0.780 70 Y N 0.422 120.733 120.300 0.018 0.000 2.751 70 Y HA 0.193 4.743 4.550 0.000 0.000 0.333 70 Y C 1.882 177.789 175.900 0.012 0.000 1.122 70 Y CA -0.195 57.914 58.100 0.016 0.000 1.367 70 Y CB -0.389 38.083 38.460 0.020 0.000 1.242 70 Y HN -0.219 nan 8.280 nan 0.000 0.505 71 T N 0.448 115.047 114.554 0.074 0.000 2.803 71 T HA -0.178 4.172 4.350 0.000 0.000 0.269 71 T C 1.771 176.509 174.700 0.063 0.000 1.052 71 T CA 1.518 63.650 62.100 0.052 0.000 1.136 71 T CB -0.059 68.821 68.868 0.021 0.000 0.864 71 T HN 0.561 nan 8.240 nan 0.000 0.467 72 R N 0.159 120.706 120.500 0.079 0.000 2.317 72 R HA 0.318 4.659 4.340 0.000 0.000 0.208 72 R C 0.537 176.867 176.300 0.050 0.000 0.914 72 R CA -0.226 55.910 56.100 0.061 0.000 1.060 72 R CB -0.079 30.258 30.300 0.062 0.000 1.015 72 R HN 0.344 nan 8.270 nan 0.000 0.498 73 L N 1.209 122.476 121.223 0.074 0.000 2.601 73 L HA -0.130 4.210 4.340 0.000 0.000 0.277 73 L C 0.643 177.507 176.870 -0.010 0.000 1.219 73 L CA 1.137 55.990 54.840 0.023 0.000 0.915 73 L CB 0.833 42.918 42.059 0.043 0.000 1.160 73 L HN 0.092 nan 8.230 nan 0.000 0.494 74 T N 3.228 117.748 114.554 -0.055 0.000 2.954 74 T HA 0.168 4.518 4.350 0.000 0.000 0.252 74 T C -0.045 174.601 174.700 -0.090 0.000 0.983 74 T CA 0.194 62.257 62.100 -0.062 0.000 0.941 74 T CB 0.259 69.084 68.868 -0.072 0.000 1.141 74 T HN 0.617 nan 8.240 nan 0.000 0.500 75 Q N 1.203 120.924 119.800 -0.133 0.000 2.285 75 Q HA 0.562 4.903 4.340 0.000 0.000 0.269 75 Q C -1.906 173.975 176.000 -0.198 0.000 1.030 75 Q CA -0.660 55.048 55.803 -0.158 0.000 0.788 75 Q CB 3.024 31.646 28.738 -0.193 0.000 1.266 75 Q HN 0.167 nan 8.270 nan 0.000 0.438 76 L N 2.599 123.723 121.223 -0.166 0.000 2.381 76 L HA 0.518 4.858 4.340 0.000 0.000 0.274 76 L C -1.673 175.094 176.870 -0.172 0.000 0.988 76 L CA -0.180 54.549 54.840 -0.185 0.000 0.824 76 L CB 1.705 43.674 42.059 -0.150 0.000 1.263 76 L HN 0.463 nan 8.230 nan 0.000 0.410 77 N N 5.462 124.053 118.700 -0.181 0.000 2.558 77 N HA 0.438 5.178 4.740 0.000 0.000 0.242 77 N C -0.340 175.093 175.510 -0.129 0.000 0.979 77 N CA -0.269 52.714 53.050 -0.112 0.000 0.931 77 N CB 1.355 39.828 38.487 -0.023 0.000 1.122 77 N HN 0.617 nan 8.380 nan 0.000 0.508 78 L N 0.432 121.565 121.223 -0.150 0.000 2.912 78 L HA 0.204 4.545 4.340 0.000 0.000 0.240 78 L C 0.441 177.256 176.870 -0.093 0.000 1.262 78 L CA -0.234 54.496 54.840 -0.184 0.000 1.058 78 L CB -0.132 41.768 42.059 -0.266 0.000 1.383 78 L HN 0.566 nan 8.230 nan 0.000 0.512 79 D N 2.783 123.155 120.400 -0.046 0.000 2.389 79 D HA -0.064 4.576 4.640 0.000 0.000 0.263 79 D C 0.090 176.400 176.300 0.016 0.000 1.255 79 D CA 0.088 54.097 54.000 0.015 0.000 0.914 79 D CB 0.429 41.252 40.800 0.039 0.000 1.116 79 D HN 0.251 nan 8.370 nan 0.000 0.502 80 R N 2.540 123.066 120.500 0.043 0.000 3.076 80 R HA -0.137 4.203 4.340 0.000 0.000 0.261 80 R C -0.398 175.875 176.300 -0.044 0.000 0.930 80 R CA 0.245 56.350 56.100 0.009 0.000 0.649 80 R CB -2.409 27.875 30.300 -0.026 0.000 1.350 80 R HN 0.478 nan 8.270 nan 0.000 0.453 81 C N 0.956 120.218 119.300 -0.064 0.000 2.994 81 C HA 0.150 4.611 4.460 0.000 0.000 0.250 81 C C 0.865 175.748 174.990 -0.178 0.000 1.814 81 C CA -0.491 58.468 59.018 -0.099 0.000 1.730 81 C CB 0.025 27.719 27.740 -0.077 0.000 3.258 81 C HN 0.761 nan 8.230 nan 0.000 0.472 82 E N -0.238 119.840 120.200 -0.204 0.000 3.146 82 E HA -0.241 4.109 4.350 0.000 0.000 0.277 82 E C 0.239 176.700 176.600 -0.231 0.000 1.003 82 E CA 0.613 56.827 56.400 -0.311 0.000 0.861 82 E CB -1.401 27.878 29.700 -0.701 0.000 1.436 82 E HN 0.718 nan 8.360 nan 0.000 0.455 83 L N 1.082 122.239 121.223 -0.110 0.000 2.593 83 L HA -0.075 4.265 4.340 0.000 0.000 0.287 83 L C 1.927 178.800 176.870 0.006 0.000 1.243 83 L CA 1.819 56.649 54.840 -0.016 0.000 0.890 83 L CB 0.241 42.300 42.059 -0.000 0.000 1.134 83 L HN 0.306 nan 8.230 nan 0.000 0.502 84 T N -1.514 113.071 114.554 0.051 0.000 2.969 84 T HA 0.253 4.603 4.350 0.000 0.000 0.258 84 T C 0.360 175.094 174.700 0.056 0.000 0.962 84 T CA -0.336 61.795 62.100 0.051 0.000 0.903 84 T CB 0.637 69.549 68.868 0.073 0.000 1.177 84 T HN 0.303 nan 8.240 nan 0.000 0.511 85 K N 0.598 121.041 120.400 0.073 0.000 2.542 85 K HA 0.668 4.989 4.320 0.000 0.000 0.259 85 K C -2.168 174.486 176.600 0.091 0.000 0.932 85 K CA -0.560 55.769 56.287 0.069 0.000 0.820 85 K CB 2.856 35.396 32.500 0.066 0.000 1.345 85 K HN 0.244 nan 8.250 nan 0.000 0.432 86 L N 2.048 123.319 121.223 0.080 0.000 2.541 86 L HA 0.333 4.673 4.340 0.000 0.000 0.266 86 L C -1.247 175.670 176.870 0.079 0.000 0.966 86 L CA -0.324 54.580 54.840 0.106 0.000 0.871 86 L CB 1.880 43.994 42.059 0.091 0.000 1.232 86 L HN 0.516 nan 8.230 nan 0.000 0.408 87 Q N 2.577 122.423 119.800 0.076 0.000 2.230 87 Q HA 0.699 5.039 4.340 0.000 0.000 0.253 87 Q C -1.333 174.700 176.000 0.054 0.000 0.919 87 Q CA -0.440 55.393 55.803 0.049 0.000 0.908 87 Q CB 1.998 30.754 28.738 0.031 0.000 1.245 87 Q HN 0.525 nan 8.270 nan 0.000 0.437 88 V N 3.010 122.948 119.914 0.040 0.000 2.481 88 V HA 0.544 4.664 4.120 0.000 0.000 0.286 88 V C -0.838 175.273 176.094 0.028 0.000 1.042 88 V CA -0.601 61.723 62.300 0.039 0.000 0.928 88 V CB 1.685 33.526 31.823 0.030 0.000 0.986 88 V HN 0.826 nan 8.190 nan 0.000 0.462 89 D N 2.578 122.996 120.400 0.030 0.000 2.591 89 D HA 0.517 5.157 4.640 0.000 0.000 0.222 89 D C 0.688 177.001 176.300 0.022 0.000 1.360 89 D CA 0.649 54.661 54.000 0.021 0.000 0.967 89 D CB 1.597 42.405 40.800 0.014 0.000 1.456 89 D HN 0.860 nan 8.370 nan 0.000 0.588 90 G N 2.614 111.424 108.800 0.017 0.000 2.723 90 G HA2 -0.402 3.559 3.960 0.000 0.000 0.356 90 G HA3 -0.402 3.559 3.960 0.000 0.000 0.356 90 G C 0.808 175.720 174.900 0.020 0.000 1.164 90 G CA 1.229 46.338 45.100 0.016 0.000 0.939 90 G HN 0.897 nan 8.290 nan 0.000 0.570 91 T N -0.626 113.941 114.554 0.021 0.000 2.701 91 T HA 0.349 4.699 4.350 0.000 0.000 0.354 91 T C 0.840 175.561 174.700 0.036 0.000 1.085 91 T CA 0.937 63.053 62.100 0.025 0.000 1.094 91 T CB 0.734 69.616 68.868 0.023 0.000 1.010 91 T HN 1.766 nan 8.240 nan 0.000 0.548 92 L N -0.423 120.823 121.223 0.039 0.000 3.191 92 L HA -0.062 4.278 4.340 0.000 0.000 0.509 92 L C -1.677 175.210 176.870 0.029 0.000 1.270 92 L CA -0.159 54.707 54.840 0.044 0.000 0.924 92 L CB -0.939 41.150 42.059 0.051 0.000 1.935 92 L HN 0.642 nan 8.230 nan 0.000 0.650 93 P HA -0.055 nan 4.420 nan 0.000 0.233 93 P C 1.021 178.330 177.300 0.015 0.000 1.167 93 P CA 1.584 64.695 63.100 0.018 0.000 0.770 93 P CB 0.322 32.032 31.700 0.016 0.000 0.837 94 V N -4.439 115.485 119.914 0.017 0.000 3.432 94 V HA 0.230 4.350 4.120 0.000 0.000 0.298 94 V C 0.780 176.877 176.094 0.004 0.000 1.464 94 V CA -0.505 61.802 62.300 0.012 0.000 1.046 94 V CB -0.276 31.556 31.823 0.016 0.000 0.887 94 V HN -0.098 nan 8.190 nan 0.000 0.441 95 L N 3.068 124.294 121.223 0.005 0.000 2.615 95 L HA 0.328 4.668 4.340 0.000 0.000 0.271 95 L C 1.266 178.130 176.870 -0.011 0.000 1.183 95 L CA 1.592 56.428 54.840 -0.007 0.000 0.933 95 L CB 0.580 42.639 42.059 0.000 0.000 1.199 95 L HN 0.356 nan 8.230 nan 0.000 0.487 96 G N 3.703 112.491 108.800 -0.020 0.000 2.576 96 G HA2 -0.029 3.931 3.960 0.000 0.000 0.210 96 G HA3 -0.029 3.931 3.960 0.000 0.000 0.210 96 G C 0.564 175.454 174.900 -0.017 0.000 1.143 96 G CA 0.668 45.759 45.100 -0.016 0.000 0.819 96 G HN 0.604 nan 8.290 nan 0.000 0.534 97 T N -0.694 113.841 114.554 -0.031 0.000 2.886 97 T HA 0.600 4.950 4.350 0.000 0.000 0.292 97 T C -1.817 172.856 174.700 -0.045 0.000 1.012 97 T CA -0.651 61.432 62.100 -0.028 0.000 0.982 97 T CB 1.861 70.712 68.868 -0.028 0.000 1.018 97 T HN 0.308 nan 8.240 nan 0.000 0.451 98 L N 3.843 125.045 121.223 -0.034 0.000 2.441 98 L HA 0.734 5.074 4.340 0.000 0.000 0.270 98 L C -1.500 175.345 176.870 -0.042 0.000 0.973 98 L CA -0.343 54.468 54.840 -0.048 0.000 0.842 98 L CB 1.949 43.986 42.059 -0.037 0.000 1.239 98 L HN 0.751 nan 8.230 nan 0.000 0.406 99 D N 4.616 124.980 120.400 -0.059 0.000 2.349 99 D HA 0.372 5.012 4.640 0.000 0.000 0.232 99 D C -0.289 175.978 176.300 -0.055 0.000 1.071 99 D CA -0.061 53.909 54.000 -0.050 0.000 0.832 99 D CB 1.096 41.868 40.800 -0.046 0.000 1.086 99 D HN 0.677 nan 8.370 nan 0.000 0.504 100 L N 2.744 123.938 121.223 -0.047 0.000 3.062 100 L HA 0.232 4.572 4.340 0.000 0.000 0.255 100 L C 0.773 177.622 176.870 -0.035 0.000 1.274 100 L CA -0.446 54.367 54.840 -0.045 0.000 1.047 100 L CB 0.298 42.332 42.059 -0.040 0.000 1.402 100 L HN 0.296 nan 8.230 nan 0.000 0.550 101 S N 0.166 115.849 115.700 -0.030 0.000 2.552 101 S HA 0.034 4.504 4.470 0.000 0.000 0.289 101 S C 0.136 174.765 174.600 0.048 0.000 1.304 101 S CA 0.087 58.255 58.200 -0.052 0.000 1.063 101 S CB -0.205 63.005 63.200 0.016 0.000 0.848 101 S HN 0.648 nan 8.310 nan 0.000 0.499 102 H N 2.421 121.568 119.070 0.127 0.000 2.727 102 H HA -0.116 4.440 4.556 0.000 0.000 0.312 102 H C 0.182 175.516 175.328 0.010 0.000 0.958 102 H CA 1.056 57.149 56.048 0.075 0.000 1.016 102 H CB -1.407 28.356 29.762 0.002 0.000 1.616 102 H HN 0.548 nan 8.280 nan 0.000 0.345 103 N N 0.441 119.190 118.700 0.081 0.000 3.621 103 N HA 0.253 4.993 4.740 0.000 0.000 0.345 103 N C 0.357 175.877 175.510 0.016 0.000 1.646 103 N CA -0.625 52.439 53.050 0.024 0.000 0.731 103 N CB 0.852 39.340 38.487 0.001 0.000 2.435 103 N HN 0.354 nan 8.380 nan 0.000 0.613 104 Q N 0.906 120.707 119.800 0.000 0.000 2.103 104 Q HA 0.301 4.641 4.340 0.000 0.000 0.219 104 Q C -0.272 175.736 176.000 0.012 0.000 0.784 104 Q CA -0.052 55.755 55.803 0.006 0.000 1.014 104 Q CB 0.773 29.510 28.738 -0.002 0.000 1.183 104 Q HN 0.499 nan 8.270 nan 0.000 0.469 105 L N -0.038 121.192 121.223 0.010 0.000 2.540 105 L HA 0.080 4.421 4.340 0.000 0.000 0.276 105 L C 0.779 177.653 176.870 0.007 0.000 1.212 105 L CA 0.280 55.128 54.840 0.012 0.000 0.893 105 L CB 0.043 42.108 42.059 0.010 0.000 1.138 105 L HN -0.054 nan 8.230 nan 0.000 0.491 106 Q N 1.973 121.779 119.800 0.009 0.000 2.280 106 Q HA 0.151 4.491 4.340 0.000 0.000 0.201 106 Q C -0.293 175.706 176.000 -0.001 0.000 0.890 106 Q CA 0.008 55.813 55.803 0.004 0.000 0.947 106 Q CB 0.650 29.392 28.738 0.008 0.000 1.081 106 Q HN 0.925 nan 8.270 nan 0.000 0.502 107 S N -0.318 115.382 115.700 -0.001 0.000 2.543 107 S HA 0.315 4.785 4.470 0.000 0.000 0.271 107 S C -0.883 173.714 174.600 -0.006 0.000 1.148 107 S CA -0.951 57.247 58.200 -0.004 0.000 0.914 107 S CB 1.686 64.886 63.200 0.000 0.000 1.096 107 S HN 0.147 nan 8.310 nan 0.000 0.471 108 L N 4.176 125.391 121.223 -0.013 0.000 2.433 108 L HA 0.396 4.736 4.340 0.000 0.000 0.275 108 L C -2.070 174.795 176.870 -0.008 0.000 1.128 108 L CA -1.341 53.490 54.840 -0.015 0.000 0.875 108 L CB 0.497 42.541 42.059 -0.024 0.000 1.171 108 L HN 0.592 nan 8.230 nan 0.000 0.463 109 P HA 0.045 nan 4.420 nan 0.000 0.271 109 P C -0.626 176.675 177.300 0.001 0.000 1.220 109 P CA -0.576 62.527 63.100 0.005 0.000 0.768 109 P CB 0.790 32.498 31.700 0.014 0.000 0.848 110 L N 5.049 126.273 121.223 0.002 0.000 2.515 110 L HA 0.089 4.429 4.340 0.000 0.000 0.281 110 L C 1.625 178.497 176.870 0.004 0.000 1.131 110 L CA 0.422 55.262 54.840 -0.000 0.000 0.905 110 L CB -0.376 41.683 42.059 0.000 0.000 1.246 110 L HN 0.445 nan 8.230 nan 0.000 0.463 111 L N 2.148 123.372 121.223 0.002 0.000 2.554 111 L HA 0.128 4.468 4.340 0.000 0.000 0.225 111 L C 2.295 179.167 176.870 0.004 0.000 1.104 111 L CA 0.395 55.239 54.840 0.005 0.000 0.866 111 L CB -0.222 41.839 42.059 0.003 0.000 1.047 111 L HN 0.709 nan 8.230 nan 0.000 0.468 112 G N 0.489 109.289 108.800 -0.001 0.000 2.485 112 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 112 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 112 G C 1.452 176.353 174.900 0.001 0.000 1.115 112 G CA 0.596 45.695 45.100 -0.002 0.000 0.751 112 G HN 0.351 nan 8.290 nan 0.000 0.567 113 Q N -0.252 119.550 119.800 0.004 0.000 2.356 113 Q HA 0.054 4.394 4.340 0.000 0.000 0.205 113 Q C 1.946 177.951 176.000 0.008 0.000 0.901 113 Q CA 1.266 57.072 55.803 0.005 0.000 0.938 113 Q CB 0.260 29.000 28.738 0.004 0.000 1.081 113 Q HN 0.632 nan 8.270 nan 0.000 0.517 114 T N -3.367 111.194 114.554 0.011 0.000 3.058 114 T HA 0.335 4.685 4.350 0.000 0.000 0.278 114 T C 0.422 175.132 174.700 0.017 0.000 0.974 114 T CA -0.232 61.877 62.100 0.016 0.000 0.893 114 T CB 0.115 68.996 68.868 0.021 0.000 1.138 114 T HN 0.083 nan 8.240 nan 0.000 0.529 115 L N 2.475 123.705 121.223 0.012 0.000 2.678 115 L HA 0.402 4.742 4.340 0.000 0.000 0.250 115 L C -1.774 175.099 176.870 0.005 0.000 1.455 115 L CA -1.795 53.051 54.840 0.010 0.000 0.823 115 L CB 1.506 43.569 42.059 0.008 0.000 1.107 115 L HN -0.002 nan 8.230 nan 0.000 0.514 116 P HA -0.174 nan 4.420 nan 0.000 0.221 116 P C 1.047 178.349 177.300 0.003 0.000 1.145 116 P CA 1.107 64.210 63.100 0.004 0.000 0.795 116 P CB 0.508 32.211 31.700 0.005 0.000 0.775 117 A N -0.558 122.265 122.820 0.004 0.000 2.308 117 A HA 0.168 4.488 4.320 0.000 0.000 0.217 117 A C 1.026 178.610 177.584 0.000 0.000 1.216 117 A CA -0.291 51.748 52.037 0.003 0.000 0.864 117 A CB -0.535 18.468 19.000 0.005 0.000 0.902 117 A HN 0.112 nan 8.150 nan 0.000 0.499 118 L N 1.974 123.196 121.223 -0.001 0.000 2.559 118 L HA 0.049 4.389 4.340 0.000 0.000 0.274 118 L C 1.235 178.103 176.870 -0.004 0.000 1.205 118 L CA 1.823 56.661 54.840 -0.004 0.000 0.907 118 L CB 0.684 42.740 42.059 -0.004 0.000 1.153 118 L HN 0.514 nan 8.230 nan 0.000 0.490 119 T N 1.137 115.690 114.554 -0.001 0.000 2.959 119 T HA 0.148 4.498 4.350 0.000 0.000 0.254 119 T C 0.223 174.927 174.700 0.007 0.000 1.003 119 T CA 0.145 62.245 62.100 0.000 0.000 0.950 119 T CB 0.381 69.251 68.868 0.004 0.000 1.090 119 T HN 0.370 nan 8.240 nan 0.000 0.503 120 V N 1.650 121.574 119.914 0.017 0.000 2.532 120 V HA 0.770 4.890 4.120 0.000 0.000 0.294 120 V C -1.949 174.175 176.094 0.051 0.000 1.036 120 V CA -1.184 61.146 62.300 0.051 0.000 0.876 120 V CB 1.449 33.322 31.823 0.083 0.000 1.012 120 V HN 0.404 nan 8.190 nan 0.000 0.432 121 L N 5.494 126.749 121.223 0.054 0.000 2.322 121 L HA 0.820 5.160 4.340 0.000 0.000 0.281 121 L C -0.924 176.008 176.870 0.102 0.000 1.014 121 L CA 0.345 55.209 54.840 0.041 0.000 0.815 121 L CB 1.768 43.827 42.059 0.000 0.000 1.247 121 L HN 0.821 nan 8.230 nan 0.000 0.421 122 D N 4.012 124.453 120.400 0.068 0.000 2.473 122 D HA 0.272 4.912 4.640 0.000 0.000 0.253 122 D C -0.258 176.030 176.300 -0.019 0.000 1.233 122 D CA -0.106 53.935 54.000 0.067 0.000 0.908 122 D CB 1.742 42.537 40.800 -0.009 0.000 1.170 122 D HN 0.456 nan 8.370 nan 0.000 0.558 123 V N 1.663 121.553 119.914 -0.040 0.000 2.988 123 V HA 0.330 4.450 4.120 0.000 0.000 0.356 123 V C 0.319 176.341 176.094 -0.121 0.000 1.380 123 V CA -0.315 61.944 62.300 -0.068 0.000 1.184 123 V CB -0.281 31.511 31.823 -0.052 0.000 1.204 123 V HN 0.386 nan 8.190 nan 0.000 0.530 124 S N -0.147 115.437 115.700 -0.193 0.000 2.576 124 S HA 0.646 5.116 4.470 0.000 0.000 0.276 124 S C -0.179 174.196 174.600 -0.375 0.000 1.339 124 S CA -0.165 57.800 58.200 -0.392 0.000 1.039 124 S CB 0.137 62.983 63.200 -0.589 0.000 0.902 124 S HN 0.958 nan 8.310 nan 0.000 0.516 125 F N 0.254 120.087 119.950 -0.196 0.000 2.744 125 F HA -0.127 4.400 4.527 0.000 0.000 0.377 125 F C 0.199 175.928 175.800 -0.117 0.000 1.069 125 F CA 0.067 57.956 58.000 -0.186 0.000 1.211 125 F CB -2.350 36.425 39.000 -0.375 0.000 1.606 125 F HN 0.784 nan 8.300 nan 0.000 0.781 126 N N -0.268 118.468 118.700 0.060 0.000 3.439 126 N HA 0.505 5.245 4.740 0.000 0.000 0.343 126 N C 0.333 175.859 175.510 0.026 0.000 1.597 126 N CA -0.855 52.215 53.050 0.034 0.000 0.733 126 N CB 1.061 39.545 38.487 -0.003 0.000 1.973 126 N HN 0.204 nan 8.380 nan 0.000 0.646 127 R N 0.473 120.980 120.500 0.013 0.000 2.694 127 R HA 0.420 4.760 4.340 0.000 0.000 0.334 127 R C -0.327 175.971 176.300 -0.003 0.000 1.143 127 R CA -0.198 55.908 56.100 0.009 0.000 1.073 127 R CB -0.138 30.169 30.300 0.012 0.000 1.366 127 R HN 0.307 nan 8.270 nan 0.000 0.577 128 L N 0.859 122.073 121.223 -0.014 0.000 2.410 128 L HA 0.081 4.421 4.340 0.000 0.000 0.273 128 L C 1.381 178.236 176.870 -0.025 0.000 1.152 128 L CA 0.328 55.154 54.840 -0.023 0.000 0.855 128 L CB 1.193 43.230 42.059 -0.038 0.000 1.129 128 L HN 0.290 nan 8.230 nan 0.000 0.463 129 T N -2.423 112.117 114.554 -0.022 0.000 3.010 129 T HA 0.190 4.540 4.350 0.000 0.000 0.257 129 T C 0.458 175.141 174.700 -0.029 0.000 1.020 129 T CA -0.145 61.941 62.100 -0.024 0.000 0.938 129 T CB 0.585 69.443 68.868 -0.016 0.000 1.049 129 T HN 0.482 nan 8.240 nan 0.000 0.522 130 S N -0.382 115.300 115.700 -0.030 0.000 2.645 130 S HA 0.555 5.026 4.470 0.000 0.000 0.268 130 S C -2.257 172.324 174.600 -0.031 0.000 1.110 130 S CA -0.975 57.205 58.200 -0.033 0.000 0.823 130 S CB 0.415 63.598 63.200 -0.028 0.000 1.091 130 S HN 0.381 nan 8.310 nan 0.000 0.466 131 L N 3.205 124.408 121.223 -0.033 0.000 2.334 131 L HA 0.602 4.942 4.340 0.000 0.000 0.276 131 L C -1.867 174.987 176.870 -0.025 0.000 1.014 131 L CA -2.037 52.784 54.840 -0.031 0.000 0.815 131 L CB 1.480 43.517 42.059 -0.037 0.000 1.268 131 L HN 0.555 nan 8.230 nan 0.000 0.428 132 P HA -0.045 nan 4.420 nan 0.000 0.273 132 P C 0.545 177.834 177.300 -0.018 0.000 1.258 132 P CA -0.475 62.615 63.100 -0.017 0.000 0.802 132 P CB 1.264 32.956 31.700 -0.013 0.000 1.040 133 L N 0.834 122.048 121.223 -0.016 0.000 1.882 133 L HA -0.045 4.296 4.340 0.000 0.000 0.222 133 L C 2.067 178.927 176.870 -0.016 0.000 1.095 133 L CA 2.529 57.360 54.840 -0.016 0.000 0.794 133 L CB -1.977 40.074 42.059 -0.013 0.000 0.886 133 L HN 0.597 nan 8.230 nan 0.000 0.429 134 G N -0.865 107.927 108.800 -0.013 0.000 3.337 134 G HA2 0.180 4.140 3.960 0.000 0.000 0.226 134 G HA3 0.180 4.140 3.960 0.000 0.000 0.226 134 G C 1.350 176.241 174.900 -0.014 0.000 1.295 134 G CA 0.715 45.807 45.100 -0.013 0.000 1.427 134 G HN 0.773 nan 8.290 nan 0.000 0.535 135 A N 1.070 123.880 122.820 -0.017 0.000 1.891 135 A HA -0.206 4.114 4.320 0.000 0.000 0.221 135 A C 1.942 179.515 177.584 -0.019 0.000 1.394 135 A CA 1.464 53.490 52.037 -0.019 0.000 0.730 135 A CB -0.618 18.367 19.000 -0.025 0.000 0.845 135 A HN 0.529 nan 8.150 nan 0.000 0.471 136 L N -0.100 121.109 121.223 -0.023 0.000 2.718 136 L HA 0.122 4.462 4.340 0.000 0.000 0.242 136 L C 1.016 177.875 176.870 -0.018 0.000 1.203 136 L CA -0.242 54.584 54.840 -0.023 0.000 1.011 136 L CB -0.871 41.170 42.059 -0.030 0.000 1.250 136 L HN 0.417 nan 8.230 nan 0.000 0.437 137 R N 0.419 120.910 120.500 -0.014 0.000 2.490 137 R HA 0.431 4.771 4.340 0.000 0.000 0.280 137 R C 1.157 177.452 176.300 -0.008 0.000 1.077 137 R CA 0.896 56.989 56.100 -0.011 0.000 1.065 137 R CB 0.784 31.079 30.300 -0.009 0.000 1.003 137 R HN 0.230 nan 8.270 nan 0.000 0.470 138 G N 3.617 112.412 108.800 -0.007 0.000 2.358 138 G HA2 -0.264 3.696 3.960 0.000 0.000 0.224 138 G HA3 -0.264 3.696 3.960 0.000 0.000 0.224 138 G C 0.176 175.073 174.900 -0.005 0.000 1.073 138 G CA 0.202 45.300 45.100 -0.005 0.000 0.635 138 G HN 0.638 nan 8.290 nan 0.000 0.509 139 L N -0.430 120.789 121.223 -0.008 0.000 2.512 139 L HA 0.747 5.087 4.340 0.000 0.000 0.247 139 L C 0.988 177.852 176.870 -0.011 0.000 1.204 139 L CA -0.006 54.829 54.840 -0.008 0.000 1.153 139 L CB 0.328 42.382 42.059 -0.010 0.000 1.415 139 L HN 0.212 nan 8.230 nan 0.000 0.406 140 G N 0.712 109.507 108.800 -0.008 0.000 3.379 140 G HA2 0.070 4.030 3.960 0.000 0.000 0.253 140 G HA3 0.070 4.030 3.960 0.000 0.000 0.253 140 G C 0.611 175.506 174.900 -0.008 0.000 1.262 140 G CA -0.084 45.010 45.100 -0.009 0.000 0.959 140 G HN 0.585 nan 8.290 nan 0.000 0.524 141 E N -0.416 119.779 120.200 -0.008 0.000 2.601 141 E HA 0.237 4.588 4.350 0.000 0.000 0.219 141 E C 0.907 177.501 176.600 -0.010 0.000 0.964 141 E CA -0.479 55.917 56.400 -0.006 0.000 1.050 141 E CB 0.057 29.755 29.700 -0.003 0.000 1.068 141 E HN 0.214 nan 8.360 nan 0.000 0.496 142 L N 1.525 122.739 121.223 -0.016 0.000 2.525 142 L HA -0.018 4.322 4.340 0.000 0.000 0.278 142 L C 0.722 177.575 176.870 -0.029 0.000 1.218 142 L CA 1.020 55.846 54.840 -0.023 0.000 0.878 142 L CB 0.661 42.701 42.059 -0.032 0.000 1.127 142 L HN 0.288 nan 8.230 nan 0.000 0.492 143 Q N 2.130 121.912 119.800 -0.030 0.000 2.254 143 Q HA 0.218 4.558 4.340 0.000 0.000 0.259 143 Q C -0.591 175.371 176.000 -0.063 0.000 0.815 143 Q CA 0.084 55.866 55.803 -0.035 0.000 0.961 143 Q CB 1.282 30.012 28.738 -0.013 0.000 1.140 143 Q HN 0.642 nan 8.270 nan 0.000 0.502 144 E N 1.225 121.384 120.200 -0.069 0.000 2.260 144 E HA 0.422 4.772 4.350 0.000 0.000 0.266 144 E C -1.787 174.667 176.600 -0.244 0.000 0.887 144 E CA -0.563 55.738 56.400 -0.164 0.000 0.777 144 E CB 2.551 32.268 29.700 0.028 0.000 1.205 144 E HN -0.104 nan 8.360 nan 0.000 0.414 145 L N 3.454 124.397 121.223 -0.466 0.000 2.356 145 L HA 0.461 4.801 4.340 0.000 0.000 0.277 145 L C -1.979 174.520 176.870 -0.618 0.000 0.996 145 L CA -0.598 54.023 54.840 -0.365 0.000 0.822 145 L CB 0.756 42.682 42.059 -0.221 0.000 1.256 145 L HN 0.428 nan 8.230 nan 0.000 0.413 146 Y N 5.993 126.215 120.300 -0.131 0.000 2.338 146 Y HA 0.529 5.079 4.550 0.000 0.000 0.328 146 Y C 0.025 175.792 175.900 -0.223 0.000 0.965 146 Y CA -0.624 57.362 58.100 -0.189 0.000 1.208 146 Y CB 1.514 39.853 38.460 -0.201 0.000 1.132 146 Y HN 0.460 nan 8.280 nan 0.000 0.469 147 L N 3.193 124.329 121.223 -0.146 0.000 3.288 147 L HA 0.319 4.659 4.340 0.000 0.000 0.293 147 L C 0.228 176.933 176.870 -0.275 0.000 1.294 147 L CA -0.262 54.467 54.840 -0.185 0.000 1.006 147 L CB 0.449 42.422 42.059 -0.144 0.000 1.407 147 L HN 0.427 nan 8.230 nan 0.000 0.592 148 K N 1.037 121.194 120.400 -0.406 0.000 2.270 148 K HA 0.389 4.709 4.320 0.000 0.000 0.276 148 K C 1.125 177.235 176.600 -0.817 0.000 1.023 148 K CA 0.940 56.892 56.287 -0.558 0.000 0.955 148 K CB 0.868 32.980 32.500 -0.646 0.000 0.975 148 K HN 0.256 nan 8.250 nan 0.000 0.471 149 G N 2.418 110.950 108.800 -0.446 0.000 2.175 149 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 149 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 149 G C -0.047 174.847 174.900 -0.011 0.000 0.982 149 G CA 0.009 45.036 45.100 -0.122 0.000 0.641 149 G HN 0.695 nan 8.290 nan 0.000 0.527 150 N N -0.294 118.347 118.700 -0.099 0.000 2.669 150 N HA 0.552 5.293 4.740 0.000 0.000 0.306 150 N C 1.095 176.581 175.510 -0.039 0.000 1.352 150 N CA 0.116 53.134 53.050 -0.053 0.000 0.886 150 N CB 0.462 38.901 38.487 -0.080 0.000 1.107 150 N HN 0.207 nan 8.380 nan 0.000 0.534 151 E N -0.310 119.867 120.200 -0.039 0.000 3.018 151 E HA 0.486 4.836 4.350 0.000 0.000 0.293 151 E C -0.751 175.820 176.600 -0.049 0.000 0.886 151 E CA -0.276 56.102 56.400 -0.035 0.000 1.132 151 E CB -0.096 29.590 29.700 -0.024 0.000 2.610 151 E HN 0.371 nan 8.360 nan 0.000 0.572 152 L N 0.868 122.064 121.223 -0.045 0.000 1.299 152 L HA -0.216 4.124 4.340 0.000 0.000 0.392 152 L C 0.384 177.221 176.870 -0.055 0.000 1.003 152 L CA 0.653 55.462 54.840 -0.052 0.000 1.227 152 L CB -0.521 41.500 42.059 -0.063 0.000 0.619 152 L HN 0.360 nan 8.230 nan 0.000 0.333 153 K N 0.105 120.475 120.400 -0.050 0.000 2.425 153 K HA 0.262 4.582 4.320 0.000 0.000 0.201 153 K C 0.394 176.958 176.600 -0.060 0.000 1.128 153 K CA 0.875 57.130 56.287 -0.053 0.000 1.000 153 K CB 0.775 33.252 32.500 -0.039 0.000 0.961 153 K HN 0.698 nan 8.250 nan 0.000 0.555 154 T N -0.299 114.220 114.554 -0.058 0.000 2.843 154 T HA 0.499 4.849 4.350 0.000 0.000 0.302 154 T C -1.925 172.739 174.700 -0.060 0.000 1.232 154 T CA -0.779 61.284 62.100 -0.061 0.000 1.009 154 T CB 1.057 69.896 68.868 -0.048 0.000 1.254 154 T HN 0.012 nan 8.240 nan 0.000 0.504 155 L N 4.060 125.246 121.223 -0.062 0.000 2.356 155 L HA 0.537 4.877 4.340 0.000 0.000 0.277 155 L C -2.029 174.813 176.870 -0.046 0.000 0.996 155 L CA -2.242 52.565 54.840 -0.055 0.000 0.822 155 L CB 2.291 44.314 42.059 -0.060 0.000 1.256 155 L HN 0.553 nan 8.230 nan 0.000 0.413 156 P HA 0.097 nan 4.420 nan 0.000 0.264 156 P C -2.590 174.692 177.300 -0.030 0.000 1.193 156 P CA -0.973 62.107 63.100 -0.032 0.000 0.763 156 P CB -0.226 31.457 31.700 -0.029 0.000 0.810 157 P HA 0.097 nan 4.420 nan 0.000 0.263 157 P C 0.970 178.257 177.300 -0.021 0.000 1.195 157 P CA 1.097 64.182 63.100 -0.025 0.000 0.762 157 P CB -0.041 31.645 31.700 -0.024 0.000 0.799 158 G N 2.834 111.623 108.800 -0.019 0.000 2.149 158 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 158 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 158 G C 0.664 175.553 174.900 -0.019 0.000 1.018 158 G CA 0.011 45.100 45.100 -0.017 0.000 0.728 158 G HN 0.563 nan 8.290 nan 0.000 0.508 159 L N -0.790 120.420 121.223 -0.022 0.000 2.042 159 L HA -0.049 4.291 4.340 0.000 0.000 0.210 159 L C 2.103 178.957 176.870 -0.028 0.000 1.076 159 L CA 1.703 56.526 54.840 -0.027 0.000 0.749 159 L CB -0.138 41.902 42.059 -0.032 0.000 0.893 159 L HN 0.332 nan 8.230 nan 0.000 0.432 160 L N -1.164 120.044 121.223 -0.025 0.000 2.607 160 L HA 0.052 4.392 4.340 0.000 0.000 0.228 160 L C 2.264 179.121 176.870 -0.020 0.000 1.123 160 L CA 0.500 55.324 54.840 -0.027 0.000 0.890 160 L CB -1.334 40.708 42.059 -0.029 0.000 1.103 160 L HN 0.163 nan 8.230 nan 0.000 0.468 161 T N 1.347 115.891 114.554 -0.017 0.000 2.720 161 T HA -0.095 4.255 4.350 0.000 0.000 0.268 161 T C -0.230 174.463 174.700 -0.012 0.000 1.037 161 T CA 1.506 63.598 62.100 -0.012 0.000 1.144 161 T CB -0.746 68.115 68.868 -0.011 0.000 0.864 161 T HN 0.256 nan 8.240 nan 0.000 0.444 162 P HA 0.030 nan 4.420 nan 0.000 0.226 162 P C 0.672 177.963 177.300 -0.015 0.000 1.153 162 P CA 0.942 64.034 63.100 -0.014 0.000 0.777 162 P CB -0.161 31.530 31.700 -0.015 0.000 0.794 163 T N -4.133 110.409 114.554 -0.020 0.000 3.326 163 T HA 0.258 4.609 4.350 0.000 0.000 0.274 163 T C -1.655 173.032 174.700 -0.022 0.000 1.608 163 T CA -2.100 59.986 62.100 -0.023 0.000 1.433 163 T CB 0.177 69.024 68.868 -0.035 0.000 1.034 163 T HN 0.042 nan 8.240 nan 0.000 0.694 164 P HA -0.157 nan 4.420 nan 0.000 0.220 164 P C 0.776 178.069 177.300 -0.012 0.000 1.144 164 P CA 1.195 64.289 63.100 -0.009 0.000 0.800 164 P CB 0.112 31.810 31.700 -0.003 0.000 0.772 165 K N -0.743 119.647 120.400 -0.016 0.000 2.576 165 K HA 0.228 4.548 4.320 0.000 0.000 0.209 165 K C 0.590 177.173 176.600 -0.028 0.000 1.049 165 K CA -0.583 55.694 56.287 -0.017 0.000 1.140 165 K CB -0.009 32.486 32.500 -0.010 0.000 0.871 165 K HN 0.163 nan 8.250 nan 0.000 0.479 166 L N 2.162 123.361 121.223 -0.040 0.000 2.490 166 L HA -0.041 4.299 4.340 0.000 0.000 0.274 166 L C 0.703 177.536 176.870 -0.061 0.000 1.201 166 L CA 0.945 55.750 54.840 -0.058 0.000 0.869 166 L CB 0.685 42.702 42.059 -0.069 0.000 1.123 166 L HN 0.413 nan 8.230 nan 0.000 0.484 167 E N 2.386 122.549 120.200 -0.062 0.000 2.357 167 E HA 0.080 4.430 4.350 0.000 0.000 0.202 167 E C -0.390 176.179 176.600 -0.051 0.000 0.855 167 E CA -0.030 56.343 56.400 -0.045 0.000 1.048 167 E CB 0.614 30.302 29.700 -0.019 0.000 1.037 167 E HN 0.386 nan 8.360 nan 0.000 0.499 168 K N 1.378 121.720 120.400 -0.096 0.000 2.221 168 K HA 0.438 4.758 4.320 0.000 0.000 0.258 168 K C -1.224 175.211 176.600 -0.274 0.000 0.944 168 K CA -0.416 55.785 56.287 -0.144 0.000 0.823 168 K CB 2.054 34.471 32.500 -0.139 0.000 1.113 168 K HN -0.070 nan 8.250 nan 0.000 0.431 169 L N 1.843 122.931 121.223 -0.226 0.000 2.476 169 L HA 0.543 4.883 4.340 0.000 0.000 0.269 169 L C -1.472 175.274 176.870 -0.206 0.000 0.965 169 L CA -0.090 54.603 54.840 -0.245 0.000 0.845 169 L CB 1.887 43.870 42.059 -0.127 0.000 1.259 169 L HN 0.639 nan 8.230 nan 0.000 0.403 170 S N 6.089 121.623 115.700 -0.277 0.000 2.756 170 S HA 0.581 5.051 4.470 0.000 0.000 0.303 170 S C 0.014 174.503 174.600 -0.184 0.000 1.135 170 S CA -0.545 57.534 58.200 -0.201 0.000 1.066 170 S CB 0.737 63.820 63.200 -0.194 0.000 1.008 170 S HN 0.673 nan 8.310 nan 0.000 0.482 171 L N 3.723 124.861 121.223 -0.142 0.000 2.965 171 L HA 0.478 4.818 4.340 0.000 0.000 0.254 171 L C 1.118 177.899 176.870 -0.148 0.000 1.220 171 L CA -0.533 54.224 54.840 -0.138 0.000 1.023 171 L CB -0.190 41.810 42.059 -0.098 0.000 1.355 171 L HN 0.702 nan 8.230 nan 0.000 0.545 172 A N 0.215 122.924 122.820 -0.185 0.000 2.555 172 A HA 0.105 4.425 4.320 0.000 0.000 0.233 172 A C 0.613 178.084 177.584 -0.188 0.000 1.060 172 A CA 0.134 52.053 52.037 -0.197 0.000 0.759 172 A CB -0.302 18.514 19.000 -0.306 0.000 0.995 172 A HN 0.675 nan 8.150 nan 0.000 0.506 173 N N 1.132 119.753 118.700 -0.132 0.000 2.642 173 N HA -0.156 4.585 4.740 0.000 0.000 0.269 173 N C -0.170 175.291 175.510 -0.081 0.000 1.073 173 N CA 1.337 54.339 53.050 -0.081 0.000 0.748 173 N CB -0.842 37.623 38.487 -0.036 0.000 0.894 173 N HN 0.747 nan 8.380 nan 0.000 0.548 174 N N 0.156 118.806 118.700 -0.083 0.000 3.539 174 N HA 0.398 5.139 4.740 0.000 0.000 0.329 174 N C -0.318 175.153 175.510 -0.065 0.000 1.510 174 N CA -0.473 52.531 53.050 -0.076 0.000 0.654 174 N CB 0.438 38.868 38.487 -0.095 0.000 2.690 174 N HN 0.231 nan 8.380 nan 0.000 0.567 175 N N -0.249 118.408 118.700 -0.071 0.000 2.381 175 N HA 0.337 5.078 4.740 0.000 0.000 0.257 175 N C -1.086 174.376 175.510 -0.080 0.000 1.409 175 N CA -0.098 52.912 53.050 -0.066 0.000 0.836 175 N CB 0.926 39.385 38.487 -0.047 0.000 1.384 175 N HN 0.260 nan 8.380 nan 0.000 0.490 176 L N 1.293 122.455 121.223 -0.101 0.000 2.584 176 L HA 0.016 4.356 4.340 0.000 0.000 0.272 176 L C 1.749 178.537 176.870 -0.136 0.000 1.195 176 L CA 0.441 55.209 54.840 -0.120 0.000 0.920 176 L CB 0.511 42.485 42.059 -0.142 0.000 1.173 176 L HN 0.400 nan 8.230 nan 0.000 0.489 177 T N -0.574 113.917 114.554 -0.105 0.000 2.983 177 T HA 0.063 4.413 4.350 0.000 0.000 0.250 177 T C 0.432 175.037 174.700 -0.157 0.000 1.037 177 T CA 0.128 62.189 62.100 -0.066 0.000 1.142 177 T CB 0.245 69.125 68.868 0.019 0.000 0.876 177 T HN 0.694 nan 8.240 nan 0.000 0.455 178 E N 1.008 121.090 120.200 -0.196 0.000 2.433 178 E HA 0.565 4.915 4.350 0.000 0.000 0.278 178 E C -1.730 174.707 176.600 -0.271 0.000 0.976 178 E CA -1.292 54.912 56.400 -0.326 0.000 0.793 178 E CB 1.987 31.511 29.700 -0.293 0.000 1.311 178 E HN 0.350 nan 8.360 nan 0.000 0.460 179 L N -2.754 118.264 121.223 -0.341 0.000 2.409 179 L HA 0.651 4.991 4.340 0.000 0.000 0.262 179 L C -2.852 173.850 176.870 -0.281 0.000 0.992 179 L CA -2.281 52.383 54.840 -0.292 0.000 0.817 179 L CB 0.841 42.698 42.059 -0.337 0.000 1.350 179 L HN 0.243 nan 8.230 nan 0.000 0.411 180 P HA 0.017 nan 4.420 nan 0.000 0.263 180 P C 0.473 177.729 177.300 -0.074 0.000 1.162 180 P CA 0.501 63.544 63.100 -0.095 0.000 0.758 180 P CB 0.675 32.350 31.700 -0.041 0.000 0.773 181 A N 3.235 126.016 122.820 -0.067 0.000 2.209 181 A HA 0.142 4.462 4.320 0.000 0.000 0.212 181 A C 1.649 179.257 177.584 0.041 0.000 1.158 181 A CA 1.409 53.429 52.037 -0.029 0.000 0.742 181 A CB -0.719 18.238 19.000 -0.073 0.000 0.790 181 A HN 0.647 nan 8.150 nan 0.000 0.472 182 G N -1.384 107.434 108.800 0.030 0.000 3.969 182 G HA2 0.328 4.288 3.960 0.000 0.000 0.291 182 G HA3 0.328 4.288 3.960 0.000 0.000 0.291 182 G C 0.826 175.735 174.900 0.015 0.000 1.016 182 G CA 0.317 45.422 45.100 0.007 0.000 0.819 182 G HN 0.257 nan 8.290 nan 0.000 0.493 183 L N 0.503 121.772 121.223 0.076 0.000 1.990 183 L HA 0.018 4.358 4.340 0.000 0.000 0.213 183 L C 2.138 179.009 176.870 0.002 0.000 1.072 183 L CA 1.939 56.819 54.840 0.067 0.000 0.755 183 L CB -0.091 42.082 42.059 0.190 0.000 0.889 183 L HN 0.246 nan 8.230 nan 0.000 0.432 184 L N -0.266 120.909 121.223 -0.081 0.000 2.629 184 L HA 0.111 4.451 4.340 0.000 0.000 0.230 184 L C 0.276 177.158 176.870 0.019 0.000 1.151 184 L CA -0.467 54.328 54.840 -0.075 0.000 0.924 184 L CB -0.980 40.960 42.059 -0.198 0.000 1.137 184 L HN 0.189 nan 8.230 nan 0.000 0.457 185 N N 1.661 120.347 118.700 -0.022 0.000 2.454 185 N HA 0.089 4.829 4.740 0.000 0.000 0.260 185 N C 1.318 176.848 175.510 0.034 0.000 1.218 185 N CA 1.255 54.299 53.050 -0.009 0.000 0.904 185 N CB 1.365 39.837 38.487 -0.024 0.000 1.065 185 N HN 0.348 nan 8.380 nan 0.000 0.462 186 G N 1.174 110.009 108.800 0.060 0.000 2.347 186 G HA2 -0.291 3.669 3.960 0.000 0.000 0.247 186 G HA3 -0.291 3.669 3.960 0.000 0.000 0.247 186 G C 0.065 175.010 174.900 0.076 0.000 1.037 186 G CA -0.219 44.918 45.100 0.061 0.000 0.622 186 G HN 0.467 nan 8.290 nan 0.000 0.521 187 L N 2.258 123.530 121.223 0.082 0.000 2.652 187 L HA 0.259 4.599 4.340 0.000 0.000 0.284 187 L C 1.362 178.202 176.870 -0.050 0.000 1.204 187 L CA 0.722 55.560 54.840 -0.003 0.000 1.105 187 L CB -0.304 41.722 42.059 -0.055 0.000 1.393 187 L HN 0.436 nan 8.230 nan 0.000 0.452 188 E N 1.128 121.331 120.200 0.006 0.000 2.403 188 E HA 0.057 4.407 4.350 0.000 0.000 0.187 188 E C 0.452 177.037 176.600 -0.024 0.000 1.073 188 E CA -0.010 56.400 56.400 0.017 0.000 0.888 188 E CB 0.310 30.041 29.700 0.052 0.000 1.035 188 E HN 0.552 nan 8.360 nan 0.000 0.471 189 N N 0.455 119.119 118.700 -0.060 0.000 2.118 189 N HA 0.040 4.780 4.740 0.000 0.000 0.226 189 N C -0.200 175.273 175.510 -0.062 0.000 1.305 189 N CA -0.189 52.837 53.050 -0.040 0.000 0.890 189 N CB 0.865 39.340 38.487 -0.020 0.000 1.118 189 N HN 0.114 nan 8.380 nan 0.000 0.511 190 L N 2.970 124.111 121.223 -0.138 0.000 2.534 190 L HA 0.028 4.368 4.340 0.000 0.000 0.271 190 L C 0.620 177.447 176.870 -0.072 0.000 1.178 190 L CA 0.847 55.602 54.840 -0.142 0.000 0.907 190 L CB 0.396 42.289 42.059 -0.277 0.000 1.164 190 L HN 0.153 nan 8.230 nan 0.000 0.482 191 D N 0.241 120.656 120.400 0.024 0.000 2.514 191 D HA 0.140 4.780 4.640 0.000 0.000 0.225 191 D C -0.392 176.046 176.300 0.231 0.000 1.159 191 D CA -0.007 54.067 54.000 0.124 0.000 0.823 191 D CB 0.400 41.279 40.800 0.132 0.000 1.097 191 D HN 0.418 nan 8.370 nan 0.000 0.519 192 T N 0.617 115.272 114.554 0.169 0.000 2.991 192 T HA 0.527 4.877 4.350 0.000 0.000 0.303 192 T C -1.734 173.077 174.700 0.186 0.000 1.015 192 T CA -0.604 61.641 62.100 0.242 0.000 1.007 192 T CB 2.043 71.004 68.868 0.156 0.000 1.034 192 T HN 0.101 nan 8.240 nan 0.000 0.446 193 L N 4.044 125.445 121.223 0.298 0.000 2.446 193 L HA 0.680 5.020 4.340 0.000 0.000 0.268 193 L C -2.036 175.038 176.870 0.340 0.000 0.975 193 L CA -0.663 54.324 54.840 0.244 0.000 0.848 193 L CB 1.112 43.327 42.059 0.261 0.000 1.225 193 L HN 0.541 nan 8.230 nan 0.000 0.410 194 L N 6.362 127.690 121.223 0.175 0.000 2.280 194 L HA 0.489 4.829 4.340 0.000 0.000 0.287 194 L C 0.320 177.245 176.870 0.093 0.000 1.023 194 L CA 0.147 55.072 54.840 0.142 0.000 0.819 194 L CB 1.538 43.500 42.059 -0.162 0.000 1.212 194 L HN 0.631 nan 8.230 nan 0.000 0.420 195 L N 2.664 123.995 121.223 0.181 0.000 3.184 195 L HA 0.231 4.571 4.340 0.000 0.000 0.283 195 L C 0.329 177.248 176.870 0.082 0.000 1.218 195 L CA -0.355 54.554 54.840 0.115 0.000 1.028 195 L CB 0.394 42.566 42.059 0.188 0.000 1.400 195 L HN 0.686 nan 8.230 nan 0.000 0.591 196 Q N 0.103 119.938 119.800 0.058 0.000 2.432 196 Q HA 0.051 4.391 4.340 0.000 0.000 0.264 196 Q C -0.179 175.743 176.000 -0.129 0.000 1.035 196 Q CA -0.149 55.592 55.803 -0.104 0.000 0.908 196 Q CB 0.199 28.792 28.738 -0.243 0.000 1.280 196 Q HN 0.006 nan 8.270 nan 0.000 0.455 197 E N -0.072 120.043 120.200 -0.143 0.000 2.320 197 E HA -0.251 4.099 4.350 0.000 0.000 0.234 197 E C -0.836 175.717 176.600 -0.079 0.000 1.183 197 E CA 0.625 56.980 56.400 -0.075 0.000 0.713 197 E CB -1.624 28.053 29.700 -0.038 0.000 1.226 197 E HN 0.760 nan 8.360 nan 0.000 0.382 198 N N -0.510 118.123 118.700 -0.112 0.000 3.312 198 N HA 0.382 5.122 4.740 0.000 0.000 0.361 198 N C 0.359 175.770 175.510 -0.165 0.000 1.476 198 N CA 0.239 53.210 53.050 -0.131 0.000 0.669 198 N CB 0.942 39.339 38.487 -0.150 0.000 1.629 198 N HN 0.092 nan 8.380 nan 0.000 0.612 199 S N 0.008 115.591 115.700 -0.194 0.000 2.901 199 S HA 0.364 4.834 4.470 0.000 0.000 0.248 199 S C -0.087 174.359 174.600 -0.257 0.000 1.021 199 S CA -0.552 57.530 58.200 -0.196 0.000 1.090 199 S CB -0.749 62.388 63.200 -0.105 0.000 1.039 199 S HN 0.285 nan 8.310 nan 0.000 0.514 200 L N 2.244 123.198 121.223 -0.447 0.000 2.456 200 L HA 0.241 4.581 4.340 0.000 0.000 0.272 200 L C 1.229 177.725 176.870 -0.624 0.000 1.189 200 L CA -0.370 54.122 54.840 -0.579 0.000 0.846 200 L CB 0.108 41.705 42.059 -0.770 0.000 1.111 200 L HN 0.629 nan 8.230 nan 0.000 0.475 201 Y N -0.427 119.661 120.300 -0.353 0.000 2.426 201 Y HA 0.441 4.991 4.550 0.000 0.000 0.249 201 Y C 0.530 176.478 175.900 0.080 0.000 1.103 201 Y CA -0.324 57.676 58.100 -0.166 0.000 1.256 201 Y CB 0.549 38.955 38.460 -0.090 0.000 1.208 201 Y HN 0.570 nan 8.280 nan 0.000 0.519 202 T N 0.316 114.710 114.554 -0.266 0.000 2.677 202 T HA 0.537 4.887 4.350 0.000 0.000 0.305 202 T C -2.351 172.288 174.700 -0.102 0.000 1.569 202 T CA -0.617 61.506 62.100 0.038 0.000 0.984 202 T CB 1.185 70.044 68.868 -0.016 0.000 1.629 202 T HN 0.001 nan 8.240 nan 0.000 0.494 203 I N 3.671 124.179 120.570 -0.103 0.000 2.468 203 I HA 0.397 4.567 4.170 0.000 0.000 0.285 203 I C -2.245 173.776 176.117 -0.159 0.000 1.039 203 I CA -2.425 58.680 61.300 -0.325 0.000 1.074 203 I CB 1.697 39.389 38.000 -0.514 0.000 1.228 203 I HN 0.479 nan 8.210 nan 0.000 0.436 204 P HA -0.031 nan 4.420 nan 0.000 0.265 204 P C -0.240 176.919 177.300 -0.234 0.000 1.187 204 P CA -0.215 62.769 63.100 -0.192 0.000 0.766 204 P CB 0.928 32.500 31.700 -0.213 0.000 0.820 205 K N 2.046 122.273 120.400 -0.289 0.000 2.472 205 K HA 0.186 4.506 4.320 0.000 0.000 0.280 205 K C 1.184 177.350 176.600 -0.723 0.000 1.028 205 K CA 0.873 56.776 56.287 -0.640 0.000 1.045 205 K CB -0.857 31.468 32.500 -0.292 0.000 0.902 205 K HN 0.789 nan 8.250 nan 0.000 0.478 206 G N 4.222 112.217 108.800 -1.342 0.000 2.176 206 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 206 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 206 G C 0.407 175.196 174.900 -0.186 0.000 0.979 206 G CA 0.206 45.002 45.100 -0.507 0.000 0.641 206 G HN 0.726 nan 8.290 nan 0.000 0.530 207 F N 1.181 120.915 119.950 -0.360 0.000 2.043 207 F HA -0.023 4.504 4.527 0.000 0.000 0.297 207 F C 2.086 177.689 175.800 -0.329 0.000 1.118 207 F CA 2.416 60.206 58.000 -0.351 0.000 1.202 207 F CB -0.516 38.162 39.000 -0.535 0.000 0.965 207 F HN 0.146 nan 8.300 nan 0.000 0.482 208 F N 0.902 120.715 119.950 -0.229 0.000 2.802 208 F HA 0.235 4.762 4.527 0.000 0.000 0.300 208 F C 1.908 177.543 175.800 -0.275 0.000 1.168 208 F CA 0.545 58.300 58.000 -0.408 0.000 1.433 208 F CB -1.136 37.573 39.000 -0.485 0.000 1.115 208 F HN 0.294 nan 8.300 nan 0.000 0.582 209 G N 0.891 109.653 108.800 -0.063 0.000 2.627 209 G HA2 -0.410 3.550 3.960 0.000 0.000 0.312 209 G HA3 -0.410 3.550 3.960 0.000 0.000 0.312 209 G C 0.996 175.871 174.900 -0.041 0.000 1.299 209 G CA 0.781 45.802 45.100 -0.132 0.000 0.989 209 G HN 0.637 nan 8.290 nan 0.000 0.547 210 S N 0.491 116.102 115.700 -0.149 0.000 2.663 210 S HA 0.337 4.808 4.470 0.000 0.000 0.243 210 S C 0.523 175.152 174.600 0.049 0.000 1.009 210 S CA 0.511 58.708 58.200 -0.004 0.000 0.988 210 S CB -0.408 62.802 63.200 0.016 0.000 0.896 210 S HN 1.197 nan 8.310 nan 0.000 0.502 211 H N 0.469 119.609 119.070 0.117 0.000 2.467 211 H HA 0.469 5.025 4.556 0.000 0.000 0.326 211 H C -0.156 175.252 175.328 0.134 0.000 1.094 211 H CA -1.233 54.874 56.048 0.099 0.000 1.253 211 H CB 0.891 30.695 29.762 0.071 0.000 1.439 211 H HN 0.151 nan 8.280 nan 0.000 0.479 212 L N 4.302 125.674 121.223 0.247 0.000 2.500 212 L HA 0.042 4.382 4.340 0.000 0.000 0.272 212 L C -0.698 176.274 176.870 0.170 0.000 1.149 212 L CA -0.135 54.804 54.840 0.165 0.000 0.897 212 L CB -0.012 42.094 42.059 0.078 0.000 1.178 212 L HN 0.586 nan 8.230 nan 0.000 0.473 213 L N 9.532 130.882 121.223 0.212 0.000 2.270 213 L HA 0.391 4.731 4.340 0.000 0.000 0.286 213 L C -1.632 175.323 176.870 0.141 0.000 1.059 213 L CA -1.538 53.432 54.840 0.217 0.000 0.839 213 L CB 1.121 43.386 42.059 0.345 0.000 1.221 213 L HN 0.425 nan 8.230 nan 0.000 0.431 214 P HA -0.135 nan 4.420 nan 0.000 0.216 214 P C -0.699 176.460 177.300 -0.235 0.000 1.150 214 P CA 1.561 64.640 63.100 -0.035 0.000 0.843 214 P CB 0.137 31.926 31.700 0.148 0.000 0.787 215 F N -1.369 118.709 119.950 0.214 0.000 2.539 215 F HA 0.616 5.143 4.527 0.000 0.000 0.328 215 F C -0.205 175.776 175.800 0.302 0.000 1.148 215 F CA -1.060 57.093 58.000 0.255 0.000 0.940 215 F CB 1.441 40.569 39.000 0.215 0.000 1.194 215 F HN -0.265 nan 8.300 nan 0.000 0.438 216 A N 3.345 126.375 122.820 0.350 0.000 2.393 216 A HA 0.879 5.199 4.320 0.000 0.000 0.306 216 A C -1.795 175.915 177.584 0.209 0.000 1.050 216 A CA -0.511 51.764 52.037 0.396 0.000 0.724 216 A CB 0.835 20.093 19.000 0.430 0.000 1.248 216 A HN 0.505 nan 8.150 nan 0.000 0.424 217 F N 1.850 122.054 119.950 0.423 0.000 2.460 217 F HA 0.549 5.077 4.527 0.000 0.000 0.341 217 F C 0.399 176.431 175.800 0.388 0.000 1.130 217 F CA -0.398 57.871 58.000 0.449 0.000 0.962 217 F CB 1.866 41.125 39.000 0.431 0.000 1.171 217 F HN 0.404 nan 8.300 nan 0.000 0.436 218 L N 2.481 124.040 121.223 0.561 0.000 3.217 218 L HA 0.128 4.468 4.340 0.000 0.000 0.288 218 L C 0.716 177.946 176.870 0.599 0.000 1.202 218 L CA -0.384 54.798 54.840 0.569 0.000 1.027 218 L CB -0.170 42.249 42.059 0.600 0.000 1.427 218 L HN 0.588 nan 8.230 nan 0.000 0.600 219 H N 0.379 119.720 119.070 0.451 0.000 2.730 219 H HA 0.285 4.842 4.556 0.000 0.000 0.376 219 H C 0.842 176.382 175.328 0.353 0.000 1.299 219 H CA 0.345 56.632 56.048 0.397 0.000 1.447 219 H CB 0.627 30.567 29.762 0.297 0.000 1.493 219 H HN 0.129 nan 8.280 nan 0.000 0.619 220 G N 1.336 110.322 108.800 0.310 0.000 2.225 220 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 220 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 220 G C -0.557 174.365 174.900 0.037 0.000 1.060 220 G CA 0.123 45.312 45.100 0.149 0.000 0.833 220 G HN 0.868 nan 8.290 nan 0.000 0.498 221 N N -0.496 118.217 118.700 0.022 0.000 2.229 221 N HA 0.443 5.183 4.740 0.000 0.000 0.298 221 N C -2.949 172.362 175.510 -0.331 0.000 1.114 221 N CA -1.565 51.275 53.050 -0.350 0.000 0.776 221 N CB 2.561 40.474 38.487 -0.956 0.000 1.501 221 N HN -0.171 nan 8.380 nan 0.000 0.474 222 P HA 0.123 nan 4.420 nan 0.000 0.237 222 P C -0.615 176.650 177.300 -0.059 0.000 1.723 222 P CA -0.218 62.822 63.100 -0.100 0.000 0.882 222 P CB -0.744 30.916 31.700 -0.067 0.000 1.810 223 W N 0.817 122.196 121.300 0.132 0.000 2.549 223 W HA -0.041 4.619 4.660 0.000 0.000 0.343 223 W C 0.772 177.368 176.519 0.129 0.000 1.278 223 W CA -0.397 57.039 57.345 0.152 0.000 1.277 223 W CB -0.107 29.468 29.460 0.192 0.000 1.249 223 W HN 0.118 nan 8.180 nan 0.000 0.572 224 L N 8.281 129.713 121.223 0.348 0.000 2.358 224 L HA 0.304 4.644 4.340 0.000 0.000 0.274 224 L C 0.443 177.425 176.870 0.187 0.000 1.136 224 L CA -0.935 54.041 54.840 0.226 0.000 0.970 224 L CB -0.624 41.557 42.059 0.203 0.000 1.314 224 L HN 0.522 nan 8.230 nan 0.000 0.427 225 c N 3.579 122.226 118.600 0.078 0.000 2.566 225 c HA 0.559 5.129 4.570 0.000 0.000 0.393 225 c C 0.272 174.157 174.090 -0.341 0.000 1.309 225 c CA -0.171 56.045 56.329 -0.189 0.000 1.801 225 c CB -1.474 40.793 42.510 -0.405 0.000 2.493 225 c HN 1.015 nan 8.230 nan 0.000 0.575 226 N N 1.723 120.313 118.700 -0.183 0.000 3.211 226 N HA 0.237 4.977 4.740 0.000 0.000 0.183 226 N C 0.067 175.697 175.510 0.199 0.000 1.447 226 N CA -0.309 52.779 53.050 0.064 0.000 0.840 226 N CB -0.322 38.221 38.487 0.093 0.000 1.611 226 N HN 0.792 nan 8.380 nan 0.000 0.610 227 c N -0.461 118.341 118.600 0.337 0.000 5.861 227 c HA -0.245 4.325 4.570 0.000 0.000 0.322 227 c C 2.108 176.332 174.090 0.223 0.000 2.387 227 c CA 1.855 58.350 56.329 0.277 0.000 2.147 227 c CB -1.568 41.064 42.510 0.203 0.000 3.177 227 c HN 0.905 nan 8.230 nan 0.000 0.298 228 E N 0.774 121.095 120.200 0.202 0.000 2.166 228 E HA 0.109 4.459 4.350 0.000 0.000 0.192 228 E C 1.441 178.187 176.600 0.244 0.000 0.967 228 E CA 0.987 57.505 56.400 0.197 0.000 0.840 228 E CB -0.329 29.476 29.700 0.175 0.000 0.795 228 E HN 0.582 nan 8.360 nan 0.000 0.470 229 I N 0.413 121.123 120.570 0.234 0.000 2.567 229 I HA -0.155 4.015 4.170 0.000 0.000 0.257 229 I C 1.839 178.135 176.117 0.299 0.000 1.184 229 I CA 0.474 61.938 61.300 0.272 0.000 1.451 229 I CB -0.230 37.860 38.000 0.151 0.000 1.089 229 I HN 0.223 nan 8.210 nan 0.000 0.441 230 L N -0.049 121.349 121.223 0.293 0.000 2.010 230 L HA -0.334 4.006 4.340 0.000 0.000 0.219 230 L C 2.410 179.450 176.870 0.284 0.000 1.077 230 L CA 2.393 57.409 54.840 0.292 0.000 0.773 230 L CB -1.218 41.003 42.059 0.271 0.000 0.892 230 L HN 0.499 nan 8.230 nan 0.000 0.436 231 Y N -1.445 118.994 120.300 0.232 0.000 2.128 231 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 231 Y C 2.345 178.474 175.900 0.382 0.000 1.154 231 Y CA 1.906 60.159 58.100 0.255 0.000 1.149 231 Y CB -0.703 37.886 38.460 0.213 0.000 0.976 231 Y HN 0.260 nan 8.280 nan 0.000 0.505 232 F N 1.727 121.675 119.950 -0.003 0.000 2.171 232 F HA -0.149 4.378 4.527 0.000 0.000 0.300 232 F C 2.607 178.411 175.800 0.006 0.000 1.090 232 F CA 1.888 59.866 58.000 -0.038 0.000 1.293 232 F CB -0.935 38.075 39.000 0.017 0.000 1.013 232 F HN 0.164 nan 8.300 nan 0.000 0.486 233 R N 0.471 120.999 120.500 0.047 0.000 2.088 233 R HA -0.235 4.105 4.340 0.000 0.000 0.232 233 R C 2.565 178.845 176.300 -0.034 0.000 1.136 233 R CA 2.127 58.203 56.100 -0.040 0.000 0.926 233 R CB -0.698 29.657 30.300 0.092 0.000 0.837 233 R HN 0.256 nan 8.270 nan 0.000 0.429 234 R N -0.652 119.853 120.500 0.008 0.000 2.117 234 R HA -0.222 4.118 4.340 0.000 0.000 0.243 234 R C 2.078 178.329 176.300 -0.082 0.000 1.143 234 R CA 2.086 58.174 56.100 -0.020 0.000 0.968 234 R CB -0.551 29.764 30.300 0.025 0.000 0.863 234 R HN 0.537 nan 8.270 nan 0.000 0.444 235 W N 0.891 122.038 121.300 -0.254 0.000 2.379 235 W HA -0.133 4.527 4.660 0.000 0.000 0.307 235 W C 1.574 177.914 176.519 -0.298 0.000 1.200 235 W CA 1.271 58.451 57.345 -0.276 0.000 1.297 235 W CB -0.305 28.981 29.460 -0.291 0.000 1.140 235 W HN 0.037 nan 8.180 nan 0.000 0.507 236 L N 0.493 121.584 121.223 -0.220 0.000 2.187 236 L HA -0.275 4.065 4.340 0.000 0.000 0.213 236 L C 2.552 179.129 176.870 -0.489 0.000 1.100 236 L CA 1.517 56.075 54.840 -0.470 0.000 0.765 236 L CB -0.749 41.018 42.059 -0.486 0.000 0.904 236 L HN 0.174 nan 8.230 nan 0.000 0.437 237 Q N -0.535 119.093 119.800 -0.286 0.000 2.062 237 Q HA -0.159 4.182 4.340 0.000 0.000 0.196 237 Q C 1.667 177.486 176.000 -0.301 0.000 0.967 237 Q CA 1.250 56.942 55.803 -0.185 0.000 0.832 237 Q CB -0.002 28.693 28.738 -0.071 0.000 0.899 237 Q HN 0.503 nan 8.270 nan 0.000 0.442 238 D N 0.672 120.847 120.400 -0.375 0.000 2.264 238 D HA -0.078 4.562 4.640 0.000 0.000 0.208 238 D C 0.256 176.245 176.300 -0.520 0.000 0.966 238 D CA 0.925 54.695 54.000 -0.382 0.000 0.864 238 D CB -0.088 40.508 40.800 -0.339 0.000 0.933 238 D HN 0.213 nan 8.370 nan 0.000 0.499 239 N N -0.356 117.866 118.700 -0.797 0.000 2.480 239 N HA 0.243 4.983 4.740 0.000 0.000 0.281 239 N C 0.829 175.909 175.510 -0.718 0.000 1.381 239 N CA -0.124 52.421 53.050 -0.842 0.000 0.903 239 N CB 1.127 38.795 38.487 -1.365 0.000 1.274 239 N HN -0.065 nan 8.380 nan 0.000 0.505 240 A N 1.087 123.570 122.820 -0.560 0.000 1.978 240 A HA -0.203 4.118 4.320 0.000 0.000 0.220 240 A C 1.603 178.893 177.584 -0.490 0.000 1.170 240 A CA 1.293 53.019 52.037 -0.519 0.000 0.636 240 A CB -0.279 18.478 19.000 -0.405 0.000 0.810 240 A HN 0.582 nan 8.150 nan 0.000 0.448 241 E N -1.156 118.780 120.200 -0.440 0.000 2.368 241 E HA 0.115 4.465 4.350 0.000 0.000 0.188 241 E C 0.058 176.336 176.600 -0.536 0.000 1.061 241 E CA -0.106 56.025 56.400 -0.448 0.000 0.933 241 E CB -0.055 29.458 29.700 -0.312 0.000 1.091 241 E HN 0.442 nan 8.360 nan 0.000 0.458 242 N N 0.605 118.976 118.700 -0.548 0.000 2.193 242 N HA 0.038 4.778 4.740 0.000 0.000 0.210 242 N C -0.325 174.970 175.510 -0.358 0.000 1.215 242 N CA 0.129 52.928 53.050 -0.417 0.000 0.901 242 N CB 1.931 40.246 38.487 -0.287 0.000 1.060 242 N HN 0.184 nan 8.380 nan 0.000 0.508 243 V N 1.641 121.257 119.914 -0.497 0.000 2.370 243 V HA 0.491 4.611 4.120 0.000 0.000 0.279 243 V C -1.121 174.678 176.094 -0.492 0.000 1.029 243 V CA -0.431 61.690 62.300 -0.299 0.000 0.870 243 V CB 0.068 31.796 31.823 -0.159 0.000 0.984 243 V HN -0.025 nan 8.190 nan 0.000 0.451 244 Y N 4.122 124.175 120.300 -0.413 0.000 2.699 244 Y HA 0.794 5.344 4.550 0.000 0.000 0.326 244 Y C 0.270 176.072 175.900 -0.162 0.000 1.141 244 Y CA -1.132 56.774 58.100 -0.324 0.000 1.246 244 Y CB 1.538 39.798 38.460 -0.332 0.000 1.426 244 Y HN 0.456 nan 8.280 nan 0.000 0.559 245 V N 0.261 120.290 119.914 0.191 0.000 2.680 245 V HA 0.149 4.269 4.120 0.000 0.000 0.309 245 V C -0.995 175.375 176.094 0.460 0.000 1.052 245 V CA -1.230 61.122 62.300 0.086 0.000 0.908 245 V CB 1.934 33.621 31.823 -0.227 0.000 1.001 245 V HN 0.742 nan 8.190 nan 0.000 0.431 246 W N 4.992 126.610 121.300 0.530 0.000 2.388 246 W HA 0.448 5.108 4.660 0.000 0.000 0.308 246 W C -0.621 176.036 176.519 0.230 0.000 1.263 246 W CA -0.507 57.089 57.345 0.418 0.000 1.286 246 W CB 0.853 30.512 29.460 0.331 0.000 1.294 246 W HN 0.575 nan 8.180 nan 0.000 0.493 247 K N 4.869 125.019 120.400 -0.417 0.000 2.259 247 K HA 0.110 4.430 4.320 0.000 0.000 0.249 247 K C 1.091 177.395 176.600 -0.494 0.000 0.942 247 K CA -0.873 55.245 56.287 -0.280 0.000 0.816 247 K CB 2.370 34.774 32.500 -0.160 0.000 1.155 247 K HN 0.381 nan 8.250 nan 0.000 0.428 248 Q N 0.782 120.475 119.800 -0.179 0.000 1.187 248 Q HA -0.219 4.122 4.340 0.000 0.000 0.710 248 Q C 1.224 177.119 176.000 -0.175 0.000 0.956 248 Q CA 2.469 58.220 55.803 -0.088 0.000 0.842 248 Q CB -0.662 28.067 28.738 -0.015 0.000 0.916 248 Q HN 0.985 nan 8.270 nan 0.000 0.298 249 G N -0.274 108.456 108.800 -0.117 0.000 3.523 249 G HA2 0.352 4.312 3.960 0.000 0.000 0.270 249 G HA3 0.352 4.312 3.960 0.000 0.000 0.270 249 G C -0.109 174.710 174.900 -0.135 0.000 1.134 249 G CA -0.196 44.837 45.100 -0.110 0.000 0.825 249 G HN 0.123 nan 8.290 nan 0.000 0.534 250 V N 2.394 122.195 119.914 -0.188 0.000 2.637 250 V HA 0.174 4.294 4.120 0.000 0.000 0.296 250 V C -0.066 175.933 176.094 -0.158 0.000 1.046 250 V CA -0.646 61.566 62.300 -0.147 0.000 1.066 250 V CB 0.977 32.716 31.823 -0.141 0.000 0.968 250 V HN 0.521 nan 8.190 nan 0.000 0.483 251 D N 3.759 124.103 120.400 -0.093 0.000 2.175 251 D HA 0.243 4.883 4.640 0.000 0.000 0.248 251 D C 0.835 177.105 176.300 -0.049 0.000 1.047 251 D CA -0.809 53.145 54.000 -0.076 0.000 0.883 251 D CB 1.650 42.422 40.800 -0.047 0.000 1.180 251 D HN 0.114 nan 8.370 nan 0.000 0.438 252 V N 1.365 121.251 119.914 -0.047 0.000 2.944 252 V HA -0.274 3.846 4.120 0.000 0.000 0.265 252 V C 2.291 178.404 176.094 0.032 0.000 1.125 252 V CA 1.883 64.179 62.300 -0.007 0.000 1.145 252 V CB -1.022 30.778 31.823 -0.038 0.000 0.725 252 V HN 0.730 nan 8.190 nan 0.000 0.510 253 K N 0.868 121.276 120.400 0.013 0.000 2.283 253 K HA -0.040 4.280 4.320 0.000 0.000 0.202 253 K C 1.502 178.118 176.600 0.027 0.000 1.048 253 K CA 1.406 57.707 56.287 0.023 0.000 0.948 253 K CB -0.051 32.454 32.500 0.008 0.000 0.742 253 K HN 0.485 nan 8.250 nan 0.000 0.458 254 A N -0.104 122.728 122.820 0.020 0.000 2.571 254 A HA 0.418 4.738 4.320 0.000 0.000 0.274 254 A C 0.418 178.025 177.584 0.039 0.000 1.196 254 A CA -0.184 51.866 52.037 0.021 0.000 0.957 254 A CB 0.064 19.066 19.000 0.002 0.000 1.150 254 A HN 0.278 nan 8.150 nan 0.000 0.539 255 M N -0.254 119.386 119.600 0.067 0.000 2.250 255 M HA 0.686 5.166 4.480 0.000 0.000 0.344 255 M C 0.280 176.696 176.300 0.194 0.000 1.150 255 M CA 0.464 55.840 55.300 0.126 0.000 1.147 255 M CB 0.020 32.692 32.600 0.119 0.000 1.498 255 M HN 0.759 nan 8.290 nan 0.000 0.461 256 T N 0.341 115.025 114.554 0.216 0.000 2.916 256 T HA 0.638 4.988 4.350 0.000 0.000 0.305 256 T C -0.088 174.610 174.700 -0.003 0.000 1.119 256 T CA -0.121 62.048 62.100 0.116 0.000 1.008 256 T CB 1.008 69.891 68.868 0.026 0.000 1.129 256 T HN 1.084 nan 8.240 nan 0.000 0.480 257 S N 3.222 118.760 115.700 -0.269 0.000 2.573 257 S HA 0.341 4.811 4.470 0.000 0.000 0.277 257 S C 0.290 174.688 174.600 -0.337 0.000 1.346 257 S CA -0.306 57.548 58.200 -0.576 0.000 1.034 257 S CB 0.085 62.938 63.200 -0.579 0.000 0.879 257 S HN 0.784 nan 8.310 nan 0.000 0.528 258 N N 1.213 119.697 118.700 -0.361 0.000 2.884 258 N HA 0.026 4.766 4.740 0.000 0.000 0.211 258 N C 0.008 175.345 175.510 -0.289 0.000 1.442 258 N CA -0.251 52.651 53.050 -0.248 0.000 0.757 258 N CB 0.166 38.564 38.487 -0.148 0.000 1.461 258 N HN 0.281 nan 8.380 nan 0.000 0.557 259 V N 1.451 121.117 119.914 -0.414 0.000 2.688 259 V HA -0.036 4.084 4.120 0.000 0.000 0.256 259 V C 1.788 177.538 176.094 -0.573 0.000 1.084 259 V CA 2.430 64.387 62.300 -0.572 0.000 1.103 259 V CB -0.494 30.812 31.823 -0.861 0.000 0.688 259 V HN 0.591 nan 8.190 nan 0.000 0.480 260 A N -0.192 122.406 122.820 -0.370 0.000 2.235 260 A HA 0.005 4.325 4.320 0.000 0.000 0.208 260 A C 2.255 179.800 177.584 -0.066 0.000 1.172 260 A CA 1.144 53.093 52.037 -0.146 0.000 0.786 260 A CB -0.534 18.462 19.000 -0.006 0.000 0.804 260 A HN 0.826 nan 8.150 nan 0.000 0.479 261 S N -1.106 114.548 115.700 -0.076 0.000 2.527 261 S HA 0.113 4.583 4.470 0.000 0.000 0.222 261 S C 0.389 175.069 174.600 0.134 0.000 0.985 261 S CA 0.235 58.459 58.200 0.039 0.000 0.921 261 S CB -0.306 62.911 63.200 0.027 0.000 0.772 261 S HN 0.106 nan 8.310 nan 0.000 0.529 262 V N 3.847 123.776 119.914 0.026 0.000 2.339 262 V HA 0.333 4.453 4.120 0.000 0.000 0.261 262 V C -0.136 175.966 176.094 0.013 0.000 1.058 262 V CA -0.502 61.812 62.300 0.023 0.000 0.897 262 V CB 0.182 31.846 31.823 -0.265 0.000 1.052 262 V HN 0.582 nan 8.190 nan 0.000 0.480 263 Q N 3.421 123.341 119.800 0.199 0.000 2.387 263 Q HA 0.594 4.935 4.340 0.000 0.000 0.273 263 Q C -1.052 175.134 176.000 0.310 0.000 1.089 263 Q CA -0.921 54.990 55.803 0.181 0.000 0.824 263 Q CB 1.853 30.691 28.738 0.166 0.000 1.367 263 Q HN 0.556 nan 8.270 nan 0.000 0.443 264 c N 1.338 120.090 118.600 0.253 0.000 2.576 264 c HA 0.059 4.629 4.570 0.000 0.000 0.401 264 c C 1.175 175.407 174.090 0.236 0.000 1.314 264 c CA -0.188 56.310 56.329 0.282 0.000 1.855 264 c CB -0.672 41.976 42.510 0.231 0.000 2.537 264 c HN 1.013 nan 8.230 nan 0.000 0.578 265 D N 1.902 122.428 120.400 0.210 0.000 2.392 265 D HA -0.099 4.541 4.640 0.000 0.000 0.228 265 D C 0.700 177.072 176.300 0.120 0.000 1.003 265 D CA 0.501 54.587 54.000 0.142 0.000 0.917 265 D CB -0.428 40.429 40.800 0.095 0.000 0.890 265 D HN 0.679 nan 8.370 nan 0.000 0.532 266 N N 0.559 119.341 118.700 0.137 0.000 2.991 266 N HA -0.042 4.698 4.740 0.000 0.000 0.324 266 N C -0.586 174.986 175.510 0.104 0.000 1.208 266 N CA -0.105 53.011 53.050 0.110 0.000 1.190 266 N CB -0.030 38.528 38.487 0.118 0.000 1.443 266 N HN -0.037 nan 8.380 nan 0.000 0.542 267 S N 0.710 116.463 115.700 0.088 0.000 3.229 267 S HA -0.200 4.270 4.470 0.000 0.000 0.319 267 S C 0.358 175.011 174.600 0.088 0.000 0.897 267 S CA 0.805 59.051 58.200 0.076 0.000 1.333 267 S CB -0.494 62.738 63.200 0.054 0.000 0.914 267 S HN 0.742 nan 8.310 nan 0.000 0.498 268 D N 0.173 120.644 120.400 0.119 0.000 1.948 268 D HA 0.104 4.744 4.640 0.000 0.000 0.376 268 D C 0.400 176.802 176.300 0.171 0.000 1.209 268 D CA 0.378 54.462 54.000 0.140 0.000 1.207 268 D CB 0.012 40.914 40.800 0.170 0.000 1.980 268 D HN 0.335 nan 8.370 nan 0.000 0.471 269 K N -0.118 120.400 120.400 0.196 0.000 3.338 269 K HA -0.203 4.117 4.320 0.000 0.000 0.292 269 K C -1.060 175.673 176.600 0.222 0.000 1.268 269 K CA 0.056 56.452 56.287 0.182 0.000 0.853 269 K CB -1.791 30.793 32.500 0.140 0.000 1.342 269 K HN 0.209 nan 8.250 nan 0.000 0.501 270 F N 2.011 122.020 119.950 0.098 0.000 2.420 270 F HA 0.428 4.955 4.527 0.000 0.000 0.352 270 F C -2.232 173.635 175.800 0.112 0.000 1.108 270 F CA -2.371 55.684 58.000 0.093 0.000 1.162 270 F CB 0.878 39.935 39.000 0.095 0.000 1.118 270 F HN -0.094 nan 8.300 nan 0.000 0.510 271 P HA 0.004 nan 4.420 nan 0.000 0.264 271 P C -0.599 176.410 177.300 -0.484 0.000 1.229 271 P CA 0.073 62.977 63.100 -0.326 0.000 0.780 271 P CB 0.714 32.347 31.700 -0.111 0.000 0.808 272 V N 6.718 126.519 119.914 -0.187 0.000 2.763 272 V HA 0.076 4.196 4.120 0.000 0.000 0.306 272 V C 0.580 176.650 176.094 -0.039 0.000 1.059 272 V CA 0.918 63.137 62.300 -0.134 0.000 1.138 272 V CB -0.908 30.825 31.823 -0.151 0.000 0.940 272 V HN 0.878 nan 8.190 nan 0.000 0.489 273 Y N 2.451 122.617 120.300 -0.223 0.000 4.585 273 Y HA -0.177 4.373 4.550 0.000 0.000 0.316 273 Y C 0.937 176.732 175.900 -0.176 0.000 0.911 273 Y CA 1.276 59.242 58.100 -0.224 0.000 1.491 273 Y CB -2.065 36.202 38.460 -0.321 0.000 0.771 273 Y HN 0.567 nan 8.280 nan 0.000 0.395 274 K N 0.094 120.084 120.400 -0.684 0.000 2.402 274 K HA 0.187 4.507 4.320 0.000 0.000 0.203 274 K C -0.185 176.382 176.600 -0.054 0.000 1.077 274 K CA -0.083 55.816 56.287 -0.648 0.000 1.051 274 K CB 0.331 32.313 32.500 -0.862 0.000 0.907 274 K HN 0.203 nan 8.250 nan 0.000 0.554 275 Y N 4.001 124.261 120.300 -0.067 0.000 2.650 275 Y HA 0.010 4.560 4.550 0.000 0.000 0.342 275 Y C -1.602 174.386 175.900 0.147 0.000 1.110 275 Y CA -2.332 55.962 58.100 0.323 0.000 1.438 275 Y CB 0.811 39.422 38.460 0.251 0.000 1.181 275 Y HN 0.056 nan 8.280 nan 0.000 0.526 276 P HA -0.076 nan 4.420 nan 0.000 0.215 276 P C 0.299 177.364 177.300 -0.393 0.000 1.157 276 P CA 2.042 64.985 63.100 -0.262 0.000 0.868 276 P CB 0.157 31.724 31.700 -0.221 0.000 0.788 277 G N 1.146 109.415 108.800 -0.885 0.000 2.754 277 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 277 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 277 G C -0.101 174.629 174.900 -0.285 0.000 1.121 277 G CA -0.172 44.587 45.100 -0.569 0.000 0.954 277 G HN 0.601 nan 8.290 nan 0.000 0.511 278 K N 0.320 120.525 120.400 -0.326 0.000 2.010 278 K HA 0.162 4.482 4.320 0.000 0.000 0.237 278 K C 1.122 177.690 176.600 -0.054 0.000 1.338 278 K CA 0.596 56.802 56.287 -0.136 0.000 1.419 278 K CB -1.027 31.433 32.500 -0.067 0.000 0.779 278 K HN 1.991 nan 8.250 nan 0.000 0.455 279 G N 2.269 111.037 108.800 -0.053 0.000 2.172 279 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 279 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 279 G C -0.245 174.661 174.900 0.011 0.000 0.743 279 G CA -0.012 45.078 45.100 -0.017 0.000 1.146 279 G HN 0.744 nan 8.290 nan 0.000 0.327 280 c N 4.423 123.038 118.600 0.025 0.000 2.707 280 c HA 0.770 5.340 4.570 0.000 0.000 0.313 280 c C -1.507 172.616 174.090 0.055 0.000 1.209 280 c CA -1.403 54.960 56.329 0.056 0.000 1.635 280 c CB 1.564 44.131 42.510 0.096 0.000 2.206 280 c HN 0.829 nan 8.230 nan 0.000 0.485 281 P HA 0.073 nan 4.420 nan 0.000 0.260 281 P C 0.676 178.014 177.300 0.062 0.000 1.185 281 P CA 0.576 63.708 63.100 0.052 0.000 0.763 281 P CB 0.539 32.269 31.700 0.051 0.000 0.776 282 T N 1.269 115.856 114.554 0.054 0.000 2.635 282 T HA -0.003 4.347 4.350 0.000 0.000 0.267 282 T C 1.203 175.945 174.700 0.071 0.000 1.040 282 T CA 2.328 64.464 62.100 0.061 0.000 1.156 282 T CB -0.563 68.334 68.868 0.048 0.000 0.863 282 T HN 0.690 nan 8.240 nan 0.000 0.430 283 L N 0.000 121.258 121.223 0.059 0.000 2.949 283 L HA 0.000 4.340 4.340 0.000 0.000 0.249 283 L CA 0.000 nan 54.840 nan 0.000 0.813 283 L CB 0.000 nan 42.059 nan 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502