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 3muq_1_B DATA FIRST_RESID 27 DATA SEQUENCE EHVRLATTTS TYHSGLLDYL LPQFEKDTGY KVDVIAAGTG KALKXGENGD DATA SEQUENCE VDLVXTHAPK AEGTFVEKGY GVLPRKLXYN DFVIVGPKAD PAKIKDDESV DATA SEQUENCE LDVFKEIANK NATFISRGDD SGTHKKEXGF WAQTKIEPNF GGYRSVGQGX DATA SEQUENCE GPTLNXASEX QGYTXSDRGT WLAYQNKLDL EILFQGDEKL FNPYQVILVN DATA SEQUENCE PERYPTINYQ GAKAFSDWLV NPRGQELING FRL 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.633 176.600 0.054 0.000 1.382 27 E CA 0.000 56.437 56.400 0.062 0.000 0.976 27 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 28 H N 1.505 120.622 119.070 0.079 0.000 2.556 28 H HA 0.400 4.956 4.556 -0.001 0.000 0.310 28 H C -0.618 174.735 175.328 0.041 0.000 1.057 28 H CA -0.576 55.502 56.048 0.050 0.000 1.264 28 H CB 1.899 31.670 29.762 0.015 0.000 1.404 28 H HN -0.078 nan 8.280 nan 0.000 0.462 29 V N 5.633 125.590 119.914 0.072 0.000 2.407 29 V HA 0.255 4.375 4.120 -0.001 0.000 0.278 29 V C 0.616 176.716 176.094 0.009 0.000 1.037 29 V CA -0.611 61.696 62.300 0.011 0.000 0.900 29 V CB 1.242 33.019 31.823 -0.076 0.000 0.983 29 V HN 0.640 nan 8.190 nan 0.000 0.459 30 R N 3.815 124.326 120.500 0.018 0.000 2.255 30 R HA 0.599 4.938 4.340 -0.001 0.000 0.326 30 R C -1.012 175.294 176.300 0.010 0.000 0.986 30 R CA -0.697 55.411 56.100 0.014 0.000 0.847 30 R CB 1.538 31.844 30.300 0.010 0.000 1.111 30 R HN 0.559 nan 8.270 nan 0.000 0.452 31 L N 2.359 123.589 121.223 0.011 0.000 2.333 31 L HA 0.614 4.953 4.340 -0.001 0.000 0.280 31 L C -0.889 176.000 176.870 0.032 0.000 1.004 31 L CA -0.274 54.588 54.840 0.038 0.000 0.820 31 L CB 1.790 43.887 42.059 0.062 0.000 1.247 31 L HN 0.711 nan 8.230 nan 0.000 0.416 32 A N 3.553 126.386 122.820 0.021 0.000 2.290 32 A HA 0.777 5.097 4.320 -0.001 0.000 0.310 32 A C -0.104 177.487 177.584 0.012 0.000 1.202 32 A CA -0.128 51.910 52.037 0.002 0.000 0.837 32 A CB 1.004 19.988 19.000 -0.028 0.000 1.139 32 A HN 0.808 nan 8.150 nan 0.000 0.509 33 T N -0.137 114.432 114.554 0.026 0.000 2.696 33 T HA 0.697 5.046 4.350 -0.001 0.000 0.291 33 T C 0.104 174.831 174.700 0.044 0.000 1.095 33 T CA 0.291 62.423 62.100 0.053 0.000 1.026 33 T CB 1.235 70.177 68.868 0.122 0.000 1.390 33 T HN 1.199 nan 8.240 nan 0.000 0.513 34 T N -0.408 114.198 114.554 0.087 0.000 2.918 34 T HA 0.365 4.714 4.350 -0.001 0.000 0.283 34 T C 1.412 176.196 174.700 0.139 0.000 1.001 34 T CA 0.000 62.148 62.100 0.080 0.000 1.041 34 T CB 0.695 69.623 68.868 0.099 0.000 1.028 34 T HN 0.547 nan 8.240 nan 0.000 0.511 35 T N 1.930 116.556 114.554 0.121 0.000 2.665 35 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 35 T C 2.364 177.252 174.700 0.313 0.000 1.035 35 T CA 2.141 64.356 62.100 0.192 0.000 1.151 35 T CB -0.816 68.162 68.868 0.182 0.000 0.862 35 T HN 0.903 nan 8.240 nan 0.000 0.438 36 S N 1.362 117.211 115.700 0.250 0.000 2.368 36 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 36 S C 2.181 176.908 174.600 0.213 0.000 1.030 36 S CA 1.661 59.989 58.200 0.214 0.000 0.999 36 S CB -1.216 62.065 63.200 0.135 0.000 0.844 36 S HN 0.499 nan 8.310 nan 0.000 0.459 37 T N 1.007 115.709 114.554 0.246 0.000 2.708 37 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 37 T C 1.457 176.239 174.700 0.135 0.000 1.037 37 T CA 1.567 63.798 62.100 0.219 0.000 1.146 37 T CB -0.706 68.345 68.868 0.305 0.000 0.865 37 T HN 0.534 nan 8.240 nan 0.000 0.435 38 Y N 1.728 122.033 120.300 0.010 0.000 2.081 38 Y HA -0.278 4.272 4.550 -0.001 0.000 0.280 38 Y C 2.594 178.409 175.900 -0.142 0.000 1.163 38 Y CA 1.747 59.778 58.100 -0.114 0.000 1.135 38 Y CB -0.374 37.943 38.460 -0.239 0.000 0.970 38 Y HN 0.356 nan 8.280 nan 0.000 0.498 39 H N -0.857 118.338 119.070 0.207 0.000 2.524 39 H HA -0.037 4.518 4.556 -0.001 0.000 0.282 39 H C 2.446 177.801 175.328 0.043 0.000 1.016 39 H CA 1.151 57.271 56.048 0.119 0.000 1.270 39 H CB -0.341 29.511 29.762 0.151 0.000 1.394 39 H HN 0.492 nan 8.280 nan 0.000 0.568 40 S N -0.405 115.376 115.700 0.136 0.000 2.423 40 S HA -0.016 4.454 4.470 -0.001 0.000 0.231 40 S C 2.002 176.699 174.600 0.162 0.000 1.014 40 S CA 0.989 59.279 58.200 0.151 0.000 0.965 40 S CB -0.168 63.130 63.200 0.162 0.000 0.785 40 S HN 0.567 nan 8.310 nan 0.000 0.495 41 G N 0.787 109.586 108.800 -0.001 0.000 2.179 41 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.260 41 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.260 41 G C 0.551 175.366 174.900 -0.142 0.000 0.977 41 G CA 0.467 45.552 45.100 -0.024 0.000 0.641 41 G HN 0.754 nan 8.290 nan 0.000 0.533 42 L N 0.501 121.476 121.223 -0.412 0.000 2.021 42 L HA -0.003 4.337 4.340 -0.001 0.000 0.215 42 L C 2.625 179.300 176.870 -0.326 0.000 1.074 42 L CA 2.873 57.222 54.840 -0.817 0.000 0.760 42 L CB -0.463 41.240 42.059 -0.593 0.000 0.889 42 L HN 0.428 nan 8.230 nan 0.000 0.433 43 L N -0.646 120.472 121.223 -0.176 0.000 2.201 43 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 43 L C 2.058 178.899 176.870 -0.048 0.000 1.105 43 L CA 0.921 55.720 54.840 -0.069 0.000 0.775 43 L CB -0.833 41.185 42.059 -0.068 0.000 0.913 43 L HN 0.326 nan 8.230 nan 0.000 0.440 44 D N -0.593 119.761 120.400 -0.075 0.000 2.219 44 D HA -0.181 4.459 4.640 -0.001 0.000 0.205 44 D C 1.874 178.119 176.300 -0.092 0.000 0.970 44 D CA 1.375 55.316 54.000 -0.097 0.000 0.851 44 D CB -0.095 40.618 40.800 -0.144 0.000 0.943 44 D HN 0.405 nan 8.370 nan 0.000 0.488 45 Y N 0.195 120.426 120.300 -0.114 0.000 2.516 45 Y HA 0.083 4.633 4.550 -0.001 0.000 0.291 45 Y C 2.230 178.157 175.900 0.045 0.000 1.131 45 Y CA 0.325 58.399 58.100 -0.043 0.000 1.281 45 Y CB 0.234 38.633 38.460 -0.100 0.000 1.013 45 Y HN -0.069 nan 8.280 nan 0.000 0.554 46 L N -1.841 119.496 121.223 0.191 0.000 2.433 46 L HA 0.020 4.359 4.340 -0.001 0.000 0.200 46 L C 1.876 178.843 176.870 0.162 0.000 1.059 46 L CA 0.238 55.259 54.840 0.302 0.000 0.835 46 L CB -0.455 41.813 42.059 0.349 0.000 1.076 46 L HN 0.101 nan 8.230 nan 0.000 0.481 47 L N 0.577 121.825 121.223 0.041 0.000 2.083 47 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 47 L C -0.337 176.496 176.870 -0.062 0.000 1.083 47 L CA 1.423 56.227 54.840 -0.060 0.000 0.752 47 L CB -1.682 40.313 42.059 -0.107 0.000 0.899 47 L HN 0.219 nan 8.230 nan 0.000 0.433 48 P HA -0.154 nan 4.420 nan 0.000 0.217 48 P C 1.422 178.711 177.300 -0.019 0.000 1.150 48 P CA 1.089 64.165 63.100 -0.040 0.000 0.832 48 P CB 0.108 31.793 31.700 -0.026 0.000 0.787 49 Q N -1.874 117.966 119.800 0.067 0.000 2.083 49 Q HA -0.094 4.245 4.340 -0.001 0.000 0.198 49 Q C 1.889 177.915 176.000 0.042 0.000 0.969 49 Q CA 1.128 57.033 55.803 0.170 0.000 0.838 49 Q CB -1.160 27.837 28.738 0.433 0.000 0.900 49 Q HN 0.186 nan 8.270 nan 0.000 0.436 50 F N 1.454 121.088 119.950 -0.527 0.000 2.102 50 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 50 F C 2.091 177.596 175.800 -0.491 0.000 1.105 50 F CA 1.937 59.279 58.000 -1.097 0.000 1.239 50 F CB -0.256 37.933 39.000 -1.352 0.000 0.991 50 F HN 0.162 nan 8.300 nan 0.000 0.474 51 E N 0.365 120.282 120.200 -0.471 0.000 2.077 51 E HA -0.288 4.062 4.350 -0.001 0.000 0.193 51 E C 2.383 178.787 176.600 -0.327 0.000 0.989 51 E CA 1.482 57.614 56.400 -0.447 0.000 0.800 51 E CB -0.327 29.216 29.700 -0.261 0.000 0.746 51 E HN 0.478 nan 8.360 nan 0.000 0.452 52 K N 0.206 120.490 120.400 -0.193 0.000 2.032 52 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 52 K C 1.585 178.121 176.600 -0.106 0.000 1.048 52 K CA 2.072 58.292 56.287 -0.111 0.000 0.927 52 K CB -0.023 32.459 32.500 -0.030 0.000 0.712 52 K HN 0.111 nan 8.250 nan 0.000 0.441 53 D N -0.618 119.729 120.400 -0.089 0.000 2.097 53 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 53 D C 1.858 178.089 176.300 -0.115 0.000 0.984 53 D CA 2.009 56.002 54.000 -0.012 0.000 0.826 53 D CB -0.132 40.785 40.800 0.196 0.000 0.973 53 D HN 0.518 nan 8.370 nan 0.000 0.460 54 T N -4.687 109.675 114.554 -0.320 0.000 2.971 54 T HA 0.390 4.740 4.350 -0.001 0.000 0.252 54 T C 1.723 176.166 174.700 -0.428 0.000 1.022 54 T CA 0.737 62.641 62.100 -0.327 0.000 0.980 54 T CB 0.946 69.573 68.868 -0.401 0.000 1.044 54 T HN 0.194 nan 8.240 nan 0.000 0.501 55 G N 0.719 109.253 108.800 -0.443 0.000 2.234 55 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 55 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 55 G C -0.107 174.492 174.900 -0.502 0.000 0.987 55 G CA 0.134 44.976 45.100 -0.429 0.000 0.625 55 G HN 0.621 nan 8.290 nan 0.000 0.532 56 Y N 1.345 121.342 120.300 -0.506 0.000 2.346 56 Y HA 0.502 5.051 4.550 -0.001 0.000 0.330 56 Y C 1.167 176.824 175.900 -0.406 0.000 1.178 56 Y CA 0.115 57.968 58.100 -0.413 0.000 1.331 56 Y CB 0.757 39.023 38.460 -0.323 0.000 1.253 56 Y HN 0.010 nan 8.280 nan 0.000 0.529 57 K N 2.556 122.839 120.400 -0.194 0.000 2.213 57 K HA 0.512 4.832 4.320 -0.001 0.000 0.270 57 K C -1.279 175.205 176.600 -0.193 0.000 1.002 57 K CA -0.688 55.427 56.287 -0.288 0.000 0.868 57 K CB 1.464 33.606 32.500 -0.597 0.000 1.093 57 K HN 0.327 nan 8.250 nan 0.000 0.454 58 V N 3.488 123.309 119.914 -0.155 0.000 2.370 58 V HA 0.141 4.260 4.120 -0.001 0.000 0.279 58 V C -0.412 175.640 176.094 -0.070 0.000 1.029 58 V CA -0.838 61.361 62.300 -0.167 0.000 0.870 58 V CB 1.399 32.976 31.823 -0.409 0.000 0.984 58 V HN 0.673 nan 8.190 nan 0.000 0.451 59 D N 3.588 123.994 120.400 0.009 0.000 2.232 59 D HA 0.451 5.090 4.640 -0.001 0.000 0.242 59 D C -0.415 175.898 176.300 0.022 0.000 1.093 59 D CA -0.045 53.983 54.000 0.047 0.000 0.845 59 D CB 2.177 43.030 40.800 0.087 0.000 1.124 59 D HN 0.257 nan 8.370 nan 0.000 0.467 60 V N 3.481 123.422 119.914 0.044 0.000 2.435 60 V HA 0.419 4.538 4.120 -0.001 0.000 0.290 60 V C 0.106 176.237 176.094 0.061 0.000 1.030 60 V CA -0.729 61.614 62.300 0.072 0.000 0.881 60 V CB 1.361 33.264 31.823 0.134 0.000 0.983 60 V HN 0.314 nan 8.190 nan 0.000 0.445 61 I N 3.957 124.538 120.570 0.020 0.000 2.433 61 I HA 0.763 4.932 4.170 -0.001 0.000 0.292 61 I C 0.285 176.367 176.117 -0.058 0.000 1.001 61 I CA -0.209 61.065 61.300 -0.044 0.000 1.119 61 I CB 1.886 39.858 38.000 -0.046 0.000 1.289 61 I HN 0.693 nan 8.210 nan 0.000 0.438 62 A N 4.436 127.158 122.820 -0.163 0.000 2.350 62 A HA 1.024 5.343 4.320 -0.001 0.000 0.324 62 A C -0.456 177.058 177.584 -0.116 0.000 1.118 62 A CA -0.089 51.869 52.037 -0.132 0.000 0.783 62 A CB 1.436 20.311 19.000 -0.209 0.000 1.236 62 A HN 0.979 nan 8.150 nan 0.000 0.457 63 A N 0.634 123.419 122.820 -0.058 0.000 2.588 63 A HA 0.844 5.163 4.320 -0.001 0.000 0.309 63 A C 0.323 177.891 177.584 -0.028 0.000 1.173 63 A CA -0.095 51.915 52.037 -0.045 0.000 0.631 63 A CB -0.070 18.900 19.000 -0.051 0.000 1.364 63 A HN 2.124 nan 8.150 nan 0.000 0.526 64 G N -0.991 107.790 108.800 -0.030 0.000 2.636 64 G HA2 0.426 4.386 3.960 -0.001 0.000 0.246 64 G HA3 0.426 4.386 3.960 -0.001 0.000 0.246 64 G C 0.812 175.669 174.900 -0.071 0.000 1.216 64 G CA 0.742 45.820 45.100 -0.038 0.000 0.854 64 G HN 0.783 nan 8.290 nan 0.000 0.572 65 T N 1.269 115.760 114.554 -0.105 0.000 2.635 65 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 65 T C 2.597 177.226 174.700 -0.118 0.000 1.040 65 T CA 1.999 64.007 62.100 -0.154 0.000 1.156 65 T CB -0.665 68.082 68.868 -0.202 0.000 0.863 65 T HN 0.663 nan 8.240 nan 0.000 0.430 66 G N 1.558 110.312 108.800 -0.077 0.000 2.446 66 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 66 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 66 G C 1.623 176.497 174.900 -0.043 0.000 1.168 66 G CA 1.476 46.548 45.100 -0.046 0.000 0.771 66 G HN 0.405 nan 8.290 nan 0.000 0.551 67 K N 1.230 121.602 120.400 -0.045 0.000 2.057 67 K HA 0.222 4.541 4.320 -0.001 0.000 0.206 67 K C 2.695 179.262 176.600 -0.055 0.000 1.050 67 K CA 1.492 57.755 56.287 -0.040 0.000 0.935 67 K CB -0.841 31.637 32.500 -0.037 0.000 0.715 67 K HN 0.172 nan 8.250 nan 0.000 0.439 68 A N 0.990 123.764 122.820 -0.076 0.000 1.873 68 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 68 A C 2.287 179.793 177.584 -0.130 0.000 1.193 68 A CA 1.961 53.942 52.037 -0.093 0.000 0.629 68 A CB -0.889 18.046 19.000 -0.107 0.000 0.826 68 A HN 0.334 nan 8.150 nan 0.000 0.447 69 L N -1.023 120.091 121.223 -0.182 0.000 2.093 69 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 69 L C 1.619 178.480 176.870 -0.016 0.000 1.085 69 L CA 0.886 55.557 54.840 -0.282 0.000 0.755 69 L CB -0.482 41.369 42.059 -0.348 0.000 0.904 69 L HN 0.285 nan 8.230 nan 0.000 0.435 73 E N 0.886 121.258 120.200 0.286 0.000 2.097 73 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 73 E C 1.652 178.246 176.600 -0.011 0.000 1.000 73 E CA 1.540 57.923 56.400 -0.028 0.000 0.804 73 E CB -0.087 29.480 29.700 -0.222 0.000 0.740 73 E HN 0.349 nan 8.360 nan 0.000 0.454 74 N N -0.358 118.323 118.700 -0.033 0.000 2.515 74 N HA -0.018 4.722 4.740 -0.001 0.000 0.185 74 N C 0.950 176.225 175.510 -0.392 0.000 1.109 74 N CA 1.044 54.054 53.050 -0.066 0.000 0.903 74 N CB 0.478 38.925 38.487 -0.067 0.000 0.969 74 N HN 0.379 nan 8.380 nan 0.000 0.450 75 G N 1.002 109.452 108.800 -0.584 0.000 2.153 75 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.252 75 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.252 75 G C 0.480 175.102 174.900 -0.465 0.000 0.994 75 G CA 0.583 45.090 45.100 -0.987 0.000 0.698 75 G HN 0.257 nan 8.290 nan 0.000 0.521 76 D N -0.775 119.474 120.400 -0.252 0.000 2.183 76 D HA 0.127 4.767 4.640 -0.001 0.000 0.203 76 D C 1.861 178.104 176.300 -0.095 0.000 0.969 76 D CA 1.596 55.509 54.000 -0.144 0.000 0.842 76 D CB 0.153 40.897 40.800 -0.094 0.000 0.957 76 D HN 0.975 nan 8.370 nan 0.000 0.484 77 V N -2.277 117.593 119.914 -0.075 0.000 3.158 77 V HA 0.425 4.544 4.120 -0.001 0.000 0.315 77 V C 0.385 176.474 176.094 -0.008 0.000 1.148 77 V CA -0.756 61.527 62.300 -0.028 0.000 1.042 77 V CB 2.184 34.003 31.823 -0.007 0.000 1.101 77 V HN -0.280 nan 8.190 nan 0.000 0.448 78 D N 0.477 120.890 120.400 0.021 0.000 2.355 78 D HA 0.270 4.910 4.640 -0.001 0.000 0.206 78 D C 0.393 176.741 176.300 0.080 0.000 1.010 78 D CA 1.210 55.240 54.000 0.050 0.000 0.875 78 D CB 1.030 41.852 40.800 0.036 0.000 0.966 78 D HN 0.697 nan 8.370 nan 0.000 0.512 79 L N -2.088 119.180 121.223 0.074 0.000 2.775 79 L HA 0.625 4.965 4.340 -0.001 0.000 0.263 79 L C -1.009 175.900 176.870 0.064 0.000 1.017 79 L CA -1.078 53.816 54.840 0.090 0.000 0.891 79 L CB 2.029 44.134 42.059 0.075 0.000 1.482 79 L HN -0.198 nan 8.230 nan 0.000 0.410 83 H N -1.107 117.693 119.070 -0.450 0.000 2.695 83 H HA 0.782 5.337 4.556 -0.001 0.000 0.222 83 H C -0.604 174.542 175.328 -0.303 0.000 1.412 83 H CA -0.538 55.181 56.048 -0.548 0.000 1.347 83 H CB 0.189 29.329 29.762 -1.037 0.000 1.858 83 H HN 0.953 nan 8.280 nan 0.000 0.519 84 A N 1.923 124.584 122.820 -0.264 0.000 2.984 84 A HA 0.426 4.746 4.320 -0.001 0.000 0.320 84 A C -2.368 175.160 177.584 -0.093 0.000 1.142 84 A CA -1.438 50.496 52.037 -0.172 0.000 0.772 84 A CB 1.025 19.900 19.000 -0.208 0.000 1.195 84 A HN 0.290 nan 8.150 nan 0.000 0.459 85 P HA -0.205 nan 4.420 nan 0.000 0.216 85 P C 1.390 178.699 177.300 0.014 0.000 1.153 85 P CA 1.536 64.635 63.100 -0.003 0.000 0.858 85 P CB 0.263 31.990 31.700 0.045 0.000 0.789 86 K N -0.577 119.834 120.400 0.018 0.000 2.025 86 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 86 K C 2.232 178.847 176.600 0.025 0.000 1.049 86 K CA 1.512 57.814 56.287 0.025 0.000 0.933 86 K CB -0.723 31.792 32.500 0.026 0.000 0.714 86 K HN 0.016 nan 8.250 nan 0.000 0.438 87 A N 1.567 124.391 122.820 0.007 0.000 1.933 87 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 87 A C 1.876 179.490 177.584 0.051 0.000 1.175 87 A CA 1.550 53.599 52.037 0.019 0.000 0.628 87 A CB -0.382 18.604 19.000 -0.024 0.000 0.814 87 A HN 0.295 nan 8.150 nan 0.000 0.444 88 E N -0.553 119.655 120.200 0.013 0.000 2.106 88 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 88 E C 2.108 178.783 176.600 0.124 0.000 0.984 88 E CA 0.734 57.164 56.400 0.050 0.000 0.806 88 E CB -0.362 29.330 29.700 -0.014 0.000 0.750 88 E HN 0.601 nan 8.360 nan 0.000 0.458 89 G N 0.562 109.407 108.800 0.075 0.000 2.440 89 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 89 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 89 G C 1.644 176.580 174.900 0.060 0.000 1.154 89 G CA 1.369 46.507 45.100 0.064 0.000 0.767 89 G HN 0.194 nan 8.290 nan 0.000 0.552 90 T N 0.640 115.236 114.554 0.069 0.000 2.777 90 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 90 T C 1.937 176.655 174.700 0.030 0.000 1.040 90 T CA 1.026 63.150 62.100 0.040 0.000 1.141 90 T CB -0.304 68.601 68.868 0.061 0.000 0.868 90 T HN 0.218 nan 8.240 nan 0.000 0.444 91 F N 1.774 121.712 119.950 -0.021 0.000 2.120 91 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 91 F C 2.224 177.995 175.800 -0.049 0.000 1.095 91 F CA 1.032 59.047 58.000 0.025 0.000 1.249 91 F CB -0.484 38.576 39.000 0.100 0.000 0.995 91 F HN -0.081 nan 8.300 nan 0.000 0.480 92 V N 0.141 120.115 119.914 0.100 0.000 2.379 92 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 92 V C 2.360 178.390 176.094 -0.107 0.000 1.044 92 V CA 2.101 64.400 62.300 -0.002 0.000 1.036 92 V CB -0.680 31.190 31.823 0.078 0.000 0.664 92 V HN 0.409 nan 8.190 nan 0.000 0.453 93 E N 0.544 120.687 120.200 -0.095 0.000 2.085 93 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 93 E C 2.045 178.518 176.600 -0.213 0.000 0.994 93 E CA 1.369 57.699 56.400 -0.117 0.000 0.801 93 E CB -0.044 29.609 29.700 -0.079 0.000 0.743 93 E HN 0.544 nan 8.360 nan 0.000 0.453 94 K N -1.003 119.171 120.400 -0.377 0.000 2.486 94 K HA 0.011 4.330 4.320 -0.001 0.000 0.194 94 K C 0.985 177.227 176.600 -0.596 0.000 1.033 94 K CA 0.483 56.414 56.287 -0.594 0.000 1.004 94 K CB 0.266 32.111 32.500 -1.092 0.000 0.798 94 K HN 0.362 nan 8.250 nan 0.000 0.495 95 G N 0.552 109.098 108.800 -0.424 0.000 2.141 95 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.242 95 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.242 95 G C 0.407 175.197 174.900 -0.183 0.000 0.982 95 G CA 0.105 45.060 45.100 -0.241 0.000 0.662 95 G HN 0.215 nan 8.290 nan 0.000 0.527 96 Y N 0.380 120.411 120.300 -0.448 0.000 2.337 96 Y HA 0.345 4.894 4.550 -0.001 0.000 0.293 96 Y C 2.073 177.574 175.900 -0.665 0.000 1.123 96 Y CA 0.496 58.199 58.100 -0.663 0.000 1.201 96 Y CB -0.417 37.346 38.460 -1.162 0.000 1.011 96 Y HN 0.495 nan 8.280 nan 0.000 0.545 97 G N -0.548 107.949 108.800 -0.504 0.000 2.519 97 G HA2 0.592 4.552 3.960 -0.001 0.000 0.307 97 G HA3 0.592 4.552 3.960 -0.001 0.000 0.307 97 G C -1.235 173.707 174.900 0.070 0.000 1.266 97 G CA -0.336 44.778 45.100 0.023 0.000 0.970 97 G HN 0.032 nan 8.290 nan 0.000 0.481 98 V N -1.067 118.934 119.914 0.145 0.000 3.158 98 V HA 0.687 4.807 4.120 -0.001 0.000 0.311 98 V C 0.847 177.027 176.094 0.143 0.000 1.181 98 V CA -1.268 61.106 62.300 0.124 0.000 1.054 98 V CB 1.347 33.248 31.823 0.129 0.000 1.085 98 V HN 1.055 nan 8.190 nan 0.000 0.446 99 L N -0.136 121.156 121.223 0.116 0.000 3.739 99 L HA -0.083 4.257 4.340 -0.001 0.000 0.442 99 L C -1.908 175.006 176.870 0.073 0.000 1.241 99 L CA -0.029 54.867 54.840 0.093 0.000 0.819 99 L CB -1.816 40.302 42.059 0.100 0.000 1.679 99 L HN 0.678 nan 8.230 nan 0.000 0.889 100 P HA 0.229 nan 4.420 nan 0.000 0.268 100 P C -0.251 177.069 177.300 0.034 0.000 1.204 100 P CA 0.418 63.557 63.100 0.064 0.000 0.768 100 P CB 0.734 32.478 31.700 0.074 0.000 0.842 101 R N 1.711 122.217 120.500 0.009 0.000 2.621 101 R HA 0.354 4.693 4.340 -0.001 0.000 0.284 101 R C -0.236 176.045 176.300 -0.032 0.000 0.998 101 R CA -0.972 55.123 56.100 -0.007 0.000 0.895 101 R CB 2.083 32.369 30.300 -0.023 0.000 1.195 101 R HN 0.305 nan 8.270 nan 0.000 0.450 102 K N 2.884 123.264 120.400 -0.033 0.000 2.297 102 K HA 0.179 4.499 4.320 -0.001 0.000 0.286 102 K C -0.176 176.358 176.600 -0.110 0.000 1.053 102 K CA -0.422 55.799 56.287 -0.110 0.000 0.940 102 K CB 1.082 33.505 32.500 -0.128 0.000 1.019 102 K HN 0.280 nan 8.250 nan 0.000 0.475 106 N N 2.710 121.421 118.700 0.018 0.000 2.438 106 N HA 0.396 5.136 4.740 -0.001 0.000 0.282 106 N C -1.456 174.074 175.510 0.033 0.000 1.037 106 N CA -0.327 52.721 53.050 -0.004 0.000 0.942 106 N CB 1.486 40.090 38.487 0.195 0.000 1.136 106 N HN 0.591 nan 8.380 nan 0.000 0.481 107 D N 2.160 122.460 120.400 -0.166 0.000 2.478 107 D HA 0.302 4.942 4.640 -0.001 0.000 0.240 107 D C -1.498 174.667 176.300 -0.224 0.000 1.364 107 D CA -0.246 53.812 54.000 0.097 0.000 0.987 107 D CB 0.138 41.082 40.800 0.240 0.000 1.328 107 D HN 0.156 nan 8.370 nan 0.000 0.584 108 F N 1.860 121.945 119.950 0.225 0.000 2.522 108 F HA 0.611 5.137 4.527 -0.001 0.000 0.324 108 F C 0.341 176.224 175.800 0.138 0.000 1.077 108 F CA -0.877 57.232 58.000 0.182 0.000 0.944 108 F CB 2.001 41.137 39.000 0.226 0.000 1.175 108 F HN 0.078 nan 8.300 nan 0.000 0.468 109 V N 0.994 121.078 119.914 0.284 0.000 2.914 109 V HA 0.641 4.761 4.120 -0.001 0.000 0.314 109 V C -0.873 175.310 176.094 0.149 0.000 1.084 109 V CA -0.951 61.422 62.300 0.122 0.000 0.963 109 V CB 2.184 33.942 31.823 -0.108 0.000 1.025 109 V HN 0.481 nan 8.190 nan 0.000 0.432 110 I N 4.288 124.953 120.570 0.159 0.000 2.321 110 I HA 0.589 4.759 4.170 -0.001 0.000 0.291 110 I C 0.198 176.345 176.117 0.049 0.000 0.998 110 I CA -0.339 61.074 61.300 0.187 0.000 1.227 110 I CB 1.221 39.399 38.000 0.297 0.000 1.368 110 I HN 0.801 nan 8.210 nan 0.000 0.466 111 V N 3.381 123.288 119.914 -0.012 0.000 2.815 111 V HA 1.128 5.248 4.120 -0.001 0.000 0.314 111 V C -0.042 176.047 176.094 -0.009 0.000 1.064 111 V CA -0.311 61.903 62.300 -0.144 0.000 0.952 111 V CB 1.697 33.279 31.823 -0.401 0.000 1.020 111 V HN 0.918 nan 8.190 nan 0.000 0.439 112 G N 1.941 110.694 108.800 -0.079 0.000 2.489 112 G HA2 0.662 4.622 3.960 -0.001 0.000 0.305 112 G HA3 0.662 4.622 3.960 -0.001 0.000 0.305 112 G C -3.550 171.220 174.900 -0.216 0.000 1.311 112 G CA -1.050 43.882 45.100 -0.280 0.000 0.813 112 G HN 0.667 nan 8.290 nan 0.000 0.480 113 P HA 0.191 nan 4.420 nan 0.000 0.269 113 P C 0.671 177.932 177.300 -0.065 0.000 1.209 113 P CA -0.215 62.795 63.100 -0.150 0.000 0.776 113 P CB 1.291 32.887 31.700 -0.173 0.000 0.876 114 K N 2.790 123.184 120.400 -0.010 0.000 2.074 114 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 114 K C 1.736 178.349 176.600 0.022 0.000 1.048 114 K CA 1.828 58.127 56.287 0.019 0.000 0.926 114 K CB -0.665 31.852 32.500 0.030 0.000 0.713 114 K HN 0.474 nan 8.250 nan 0.000 0.444 115 A N 1.458 124.285 122.820 0.012 0.000 2.131 115 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 115 A C 0.475 178.089 177.584 0.050 0.000 1.158 115 A CA 1.469 53.521 52.037 0.025 0.000 0.665 115 A CB -0.609 18.401 19.000 0.018 0.000 0.795 115 A HN 0.679 nan 8.150 nan 0.000 0.460 116 D N -1.250 119.184 120.400 0.056 0.000 2.829 116 D HA -0.148 4.491 4.640 -0.001 0.000 0.219 116 D C -1.072 175.342 176.300 0.190 0.000 1.239 116 D CA 0.956 55.050 54.000 0.157 0.000 0.685 116 D CB -0.181 40.716 40.800 0.162 0.000 0.950 116 D HN 0.382 nan 8.370 nan 0.000 0.398 117 P HA -0.102 nan 4.420 nan 0.000 0.220 117 P C 1.096 178.488 177.300 0.153 0.000 1.148 117 P CA 1.481 64.668 63.100 0.144 0.000 0.803 117 P CB 0.054 31.829 31.700 0.126 0.000 0.782 118 A N -0.222 122.737 122.820 0.232 0.000 2.238 118 A HA 0.039 4.359 4.320 -0.001 0.000 0.208 118 A C 0.678 178.274 177.584 0.020 0.000 1.177 118 A CA 0.265 52.346 52.037 0.074 0.000 0.804 118 A CB -0.664 18.286 19.000 -0.083 0.000 0.823 118 A HN -0.006 nan 8.150 nan 0.000 0.482 119 K N -0.799 119.650 120.400 0.081 0.000 3.150 119 K HA -0.207 4.113 4.320 -0.001 0.000 0.267 119 K C 0.524 177.133 176.600 0.015 0.000 1.028 119 K CA 1.159 57.477 56.287 0.052 0.000 0.753 119 K CB -2.671 29.846 32.500 0.028 0.000 1.288 119 K HN 0.929 nan 8.250 nan 0.000 0.473 120 I N -3.181 117.396 120.570 0.011 0.000 3.603 120 I HA 0.011 4.181 4.170 -0.001 0.000 0.297 120 I C 2.136 178.290 176.117 0.062 0.000 1.269 120 I CA 0.287 61.564 61.300 -0.039 0.000 1.361 120 I CB -0.012 37.905 38.000 -0.138 0.000 1.063 120 I HN 0.128 nan 8.210 nan 0.000 0.448 121 K N 1.616 122.087 120.400 0.117 0.000 2.127 121 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 121 K C 0.888 177.589 176.600 0.168 0.000 1.047 121 K CA 2.194 58.575 56.287 0.156 0.000 0.927 121 K CB -0.017 32.553 32.500 0.115 0.000 0.716 121 K HN 0.408 nan 8.250 nan 0.000 0.450 122 D N 0.789 121.258 120.400 0.116 0.000 2.368 122 D HA 0.043 4.682 4.640 -0.001 0.000 0.218 122 D C -0.520 175.845 176.300 0.108 0.000 1.112 122 D CA 0.005 54.068 54.000 0.105 0.000 0.834 122 D CB 0.155 40.992 40.800 0.062 0.000 0.953 122 D HN 0.207 nan 8.370 nan 0.000 0.505 123 D N 1.029 121.491 120.400 0.103 0.000 2.354 123 D HA -0.008 4.631 4.640 -0.001 0.000 0.238 123 D C 1.726 178.130 176.300 0.173 0.000 1.250 123 D CA 0.207 54.229 54.000 0.037 0.000 0.911 123 D CB 1.188 41.905 40.800 -0.139 0.000 1.163 123 D HN 0.081 nan 8.370 nan 0.000 0.456 124 E N -0.438 119.816 120.200 0.090 0.000 2.201 124 E HA 0.019 4.368 4.350 -0.001 0.000 0.193 124 E C 0.460 177.188 176.600 0.213 0.000 0.957 124 E CA 0.245 56.735 56.400 0.150 0.000 0.858 124 E CB 0.262 29.996 29.700 0.057 0.000 0.816 124 E HN 0.144 nan 8.360 nan 0.000 0.475 125 S N 0.330 116.036 115.700 0.010 0.000 2.536 125 S HA 0.243 4.713 4.470 -0.001 0.000 0.298 125 S C 0.586 174.937 174.600 -0.415 0.000 1.083 125 S CA -0.577 57.587 58.200 -0.060 0.000 0.995 125 S CB 2.300 65.437 63.200 -0.105 0.000 1.058 125 S HN 0.017 nan 8.310 nan 0.000 0.488 126 V N 5.991 125.668 119.914 -0.395 0.000 2.594 126 V HA -0.077 4.042 4.120 -0.001 0.000 0.253 126 V C 1.775 177.456 176.094 -0.689 0.000 1.069 126 V CA 1.920 63.803 62.300 -0.695 0.000 1.082 126 V CB -0.716 30.724 31.823 -0.639 0.000 0.680 126 V HN 0.870 nan 8.190 nan 0.000 0.469 127 L N -0.403 120.496 121.223 -0.539 0.000 2.083 127 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 127 L C 2.425 179.136 176.870 -0.265 0.000 1.083 127 L CA 1.908 56.501 54.840 -0.411 0.000 0.752 127 L CB -0.899 41.003 42.059 -0.262 0.000 0.899 127 L HN 0.332 nan 8.230 nan 0.000 0.433 128 D N -0.072 120.173 120.400 -0.258 0.000 2.117 128 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 128 D C 2.351 178.515 176.300 -0.228 0.000 0.987 128 D CA 1.072 54.950 54.000 -0.203 0.000 0.829 128 D CB -0.206 40.483 40.800 -0.184 0.000 0.961 128 D HN 0.090 nan 8.370 nan 0.000 0.460 129 V N 0.943 120.650 119.914 -0.345 0.000 2.255 129 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 129 V C 2.280 178.262 176.094 -0.188 0.000 1.051 129 V CA 1.406 63.511 62.300 -0.323 0.000 1.018 129 V CB -0.590 30.949 31.823 -0.474 0.000 0.641 129 V HN 0.039 nan 8.190 nan 0.000 0.445 130 F N 0.662 120.330 119.950 -0.470 0.000 2.095 130 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 130 F C 2.376 178.038 175.800 -0.230 0.000 1.104 130 F CA 1.599 59.286 58.000 -0.521 0.000 1.232 130 F CB -0.711 37.783 39.000 -0.844 0.000 0.987 130 F HN 0.095 nan 8.300 nan 0.000 0.475 131 K N -0.200 120.198 120.400 -0.004 0.000 2.057 131 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 131 K C 2.035 178.576 176.600 -0.099 0.000 1.049 131 K CA 1.676 57.956 56.287 -0.011 0.000 0.931 131 K CB -0.313 32.166 32.500 -0.035 0.000 0.714 131 K HN 0.265 nan 8.250 nan 0.000 0.440 132 E N 1.087 121.205 120.200 -0.138 0.000 2.106 132 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 132 E C 1.889 178.358 176.600 -0.217 0.000 0.984 132 E CA 0.884 57.186 56.400 -0.163 0.000 0.806 132 E CB 0.027 29.630 29.700 -0.162 0.000 0.750 132 E HN 0.227 nan 8.360 nan 0.000 0.458 133 I N 0.634 121.047 120.570 -0.261 0.000 2.252 133 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 133 I C 2.464 178.291 176.117 -0.484 0.000 1.102 133 I CA 1.000 62.121 61.300 -0.299 0.000 1.385 133 I CB -0.256 37.585 38.000 -0.265 0.000 1.064 133 I HN 0.215 nan 8.210 nan 0.000 0.414 134 A N 0.805 123.261 122.820 -0.606 0.000 1.902 134 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 134 A C 2.037 179.199 177.584 -0.704 0.000 1.181 134 A CA 1.819 53.129 52.037 -1.213 0.000 0.623 134 A CB -0.634 17.965 19.000 -0.668 0.000 0.818 134 A HN 0.394 nan 8.150 nan 0.000 0.443 135 N N 0.076 118.560 118.700 -0.360 0.000 2.166 135 N HA -0.095 4.644 4.740 -0.001 0.000 0.186 135 N C 1.294 176.697 175.510 -0.178 0.000 1.019 135 N CA 1.302 54.223 53.050 -0.216 0.000 0.856 135 N CB -0.250 38.153 38.487 -0.139 0.000 0.993 135 N HN 0.561 nan 8.380 nan 0.000 0.426 136 K N 0.489 120.778 120.400 -0.185 0.000 2.444 136 K HA 0.065 4.385 4.320 -0.001 0.000 0.193 136 K C 0.069 176.623 176.600 -0.077 0.000 1.024 136 K CA -0.141 56.084 56.287 -0.104 0.000 1.077 136 K CB 0.063 32.518 32.500 -0.075 0.000 0.833 136 K HN 0.009 nan 8.250 nan 0.000 0.517 137 N N 0.861 119.461 118.700 -0.168 0.000 2.727 137 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 137 N C -0.747 174.851 175.510 0.148 0.000 1.048 137 N CA 0.656 53.704 53.050 -0.004 0.000 0.714 137 N CB -1.104 37.439 38.487 0.094 0.000 0.959 137 N HN 0.344 nan 8.380 nan 0.000 0.544 138 A N -0.521 122.354 122.820 0.091 0.000 2.406 138 A HA 0.440 4.760 4.320 -0.001 0.000 0.243 138 A C 0.638 178.464 177.584 0.403 0.000 1.082 138 A CA 0.516 52.688 52.037 0.226 0.000 0.786 138 A CB 0.236 19.335 19.000 0.165 0.000 1.029 138 A HN 0.396 nan 8.150 nan 0.000 0.495 139 T N 1.699 116.474 114.554 0.368 0.000 2.799 139 T HA 0.375 4.725 4.350 -0.001 0.000 0.296 139 T C -0.766 174.199 174.700 0.441 0.000 0.947 139 T CA 1.004 63.303 62.100 0.331 0.000 1.141 139 T CB -0.632 68.349 68.868 0.190 0.000 0.891 139 T HN 0.424 nan 8.240 nan 0.000 0.533 140 F N 5.068 125.169 119.950 0.253 0.000 2.557 140 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 140 F C -1.306 174.514 175.800 0.035 0.000 1.141 140 F CA -1.383 56.758 58.000 0.234 0.000 0.922 140 F CB 1.031 40.275 39.000 0.406 0.000 1.194 140 F HN 0.268 nan 8.300 nan 0.000 0.443 141 I N 4.936 125.170 120.570 -0.559 0.000 2.307 141 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 141 I C 0.160 176.009 176.117 -0.446 0.000 1.021 141 I CA -0.322 60.737 61.300 -0.401 0.000 1.224 141 I CB 0.678 38.507 38.000 -0.285 0.000 1.376 141 I HN 0.542 nan 8.210 nan 0.000 0.470 142 S N 6.077 121.624 115.700 -0.255 0.000 2.578 142 S HA 0.363 4.833 4.470 -0.001 0.000 0.283 142 S C 1.390 175.890 174.600 -0.167 0.000 1.195 142 S CA -0.572 57.596 58.200 -0.054 0.000 1.050 142 S CB 1.301 64.517 63.200 0.027 0.000 1.012 142 S HN 0.522 nan 8.310 nan 0.000 0.511 143 R N 2.743 123.166 120.500 -0.127 0.000 2.091 143 R HA -0.038 4.302 4.340 -0.001 0.000 0.238 143 R C 1.781 177.878 176.300 -0.339 0.000 1.136 143 R CA 1.112 57.101 56.100 -0.184 0.000 0.959 143 R CB -1.330 28.910 30.300 -0.101 0.000 0.856 143 R HN 1.138 nan 8.270 nan 0.000 0.437 144 G N 2.480 110.835 108.800 -0.741 0.000 2.233 144 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.270 144 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.270 144 G C 0.043 174.694 174.900 -0.415 0.000 1.011 144 G CA 0.966 45.593 45.100 -0.788 0.000 0.762 144 G HN 0.573 nan 8.290 nan 0.000 0.511 145 D N -0.728 119.493 120.400 -0.298 0.000 2.479 145 D HA 0.225 4.865 4.640 -0.001 0.000 0.218 145 D C 0.682 177.075 176.300 0.154 0.000 1.177 145 D CA 0.206 54.198 54.000 -0.014 0.000 0.830 145 D CB -0.113 40.667 40.800 -0.033 0.000 1.014 145 D HN 0.236 nan 8.370 nan 0.000 0.503 146 D N 0.238 120.906 120.400 0.446 0.000 3.059 146 D HA -0.187 4.453 4.640 -0.001 0.000 0.220 146 D C 0.138 176.511 176.300 0.122 0.000 1.169 146 D CA 1.241 55.442 54.000 0.334 0.000 0.902 146 D CB -1.722 39.233 40.800 0.259 0.000 1.116 146 D HN 0.547 nan 8.370 nan 0.000 0.417 147 S N -1.018 114.693 115.700 0.018 0.000 2.617 147 S HA 0.432 4.902 4.470 -0.001 0.000 0.259 147 S C 1.883 176.156 174.600 -0.545 0.000 1.301 147 S CA 0.117 58.148 58.200 -0.282 0.000 0.984 147 S CB 1.522 64.619 63.200 -0.171 0.000 0.954 147 S HN 0.150 nan 8.310 nan 0.000 0.572 148 G N 0.306 108.474 108.800 -1.053 0.000 2.440 148 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 148 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 148 G C 1.291 176.025 174.900 -0.277 0.000 1.154 148 G CA 1.274 45.811 45.100 -0.938 0.000 0.767 148 G HN 0.740 nan 8.290 nan 0.000 0.552 149 T N -0.372 114.113 114.554 -0.115 0.000 2.652 149 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 149 T C 1.948 176.638 174.700 -0.017 0.000 1.039 149 T CA 1.465 63.560 62.100 -0.008 0.000 1.153 149 T CB -0.524 68.434 68.868 0.150 0.000 0.863 149 T HN 0.560 nan 8.240 nan 0.000 0.428 150 H N 1.025 120.057 119.070 -0.064 0.000 2.319 150 H HA -0.115 4.441 4.556 -0.001 0.000 0.297 150 H C 2.158 177.494 175.328 0.012 0.000 1.097 150 H CA 1.194 57.253 56.048 0.018 0.000 1.285 150 H CB 0.144 29.921 29.762 0.026 0.000 1.368 150 H HN 0.068 nan 8.280 nan 0.000 0.495 151 K N 0.857 121.190 120.400 -0.111 0.000 2.097 151 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 151 K C 2.216 178.716 176.600 -0.167 0.000 1.049 151 K CA 0.905 57.105 56.287 -0.144 0.000 0.933 151 K CB -0.292 32.201 32.500 -0.011 0.000 0.717 151 K HN 0.184 nan 8.250 nan 0.000 0.442 152 K N 2.000 122.259 120.400 -0.234 0.000 2.026 152 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 152 K C 1.133 177.385 176.600 -0.579 0.000 1.048 152 K CA 1.091 57.097 56.287 -0.467 0.000 0.929 152 K CB -0.265 31.871 32.500 -0.607 0.000 0.713 152 K HN 0.244 nan 8.250 nan 0.000 0.439 156 F N 0.990 120.798 119.950 -0.237 0.000 2.113 156 F HA 0.184 4.711 4.527 -0.001 0.000 0.297 156 F C 2.394 178.004 175.800 -0.316 0.000 1.103 156 F CA 0.515 58.214 58.000 -0.501 0.000 1.248 156 F CB -0.932 37.357 39.000 -1.183 0.000 0.999 156 F HN 0.296 nan 8.300 nan 0.000 0.475 157 W N 0.194 121.606 121.300 0.187 0.000 2.318 157 W HA -0.229 4.430 4.660 -0.001 0.000 0.313 157 W C 2.638 179.184 176.519 0.044 0.000 1.221 157 W CA 1.367 58.799 57.345 0.146 0.000 1.266 157 W CB -0.785 28.737 29.460 0.104 0.000 1.150 157 W HN -0.034 nan 8.180 nan 0.000 0.496 158 A N 0.098 123.060 122.820 0.236 0.000 1.902 158 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 158 A C 1.831 179.458 177.584 0.070 0.000 1.181 158 A CA 1.883 53.984 52.037 0.107 0.000 0.623 158 A CB -0.902 18.114 19.000 0.028 0.000 0.818 158 A HN 0.461 nan 8.150 nan 0.000 0.443 159 Q N -0.698 119.137 119.800 0.059 0.000 2.291 159 Q HA -0.103 4.237 4.340 -0.001 0.000 0.205 159 Q C 2.011 178.028 176.000 0.028 0.000 0.970 159 Q CA 1.640 57.462 55.803 0.033 0.000 0.876 159 Q CB -0.325 28.433 28.738 0.033 0.000 0.935 159 Q HN 0.887 nan 8.270 nan 0.000 0.455 160 T N -2.358 112.234 114.554 0.063 0.000 3.100 160 T HA 0.075 4.425 4.350 -0.001 0.000 0.253 160 T C 0.426 175.177 174.700 0.085 0.000 1.118 160 T CA -0.008 62.134 62.100 0.071 0.000 1.058 160 T CB 0.060 69.011 68.868 0.139 0.000 0.953 160 T HN 0.198 nan 8.240 nan 0.000 0.515 161 K N 0.571 121.025 120.400 0.089 0.000 3.129 161 K HA -0.128 4.191 4.320 -0.001 0.000 0.273 161 K C -0.594 176.045 176.600 0.065 0.000 1.123 161 K CA 0.503 56.826 56.287 0.060 0.000 0.800 161 K CB -2.372 30.145 32.500 0.029 0.000 1.238 161 K HN 0.550 nan 8.250 nan 0.000 0.492 162 I N 0.710 121.354 120.570 0.124 0.000 2.433 162 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 162 I C 0.151 176.256 176.117 -0.020 0.000 1.001 162 I CA -0.850 60.490 61.300 0.067 0.000 1.119 162 I CB 1.895 39.979 38.000 0.141 0.000 1.289 162 I HN 0.001 nan 8.210 nan 0.000 0.438 163 E N 7.491 127.617 120.200 -0.122 0.000 2.167 163 E HA 0.264 4.613 4.350 -0.001 0.000 0.284 163 E C -2.260 174.071 176.600 -0.448 0.000 1.016 163 E CA -1.719 54.539 56.400 -0.237 0.000 0.817 163 E CB 0.919 30.529 29.700 -0.149 0.000 1.080 163 E HN 0.213 nan 8.360 nan 0.000 0.397 164 P HA 0.132 nan 4.420 nan 0.000 0.268 164 P C -0.766 175.979 177.300 -0.925 0.000 1.541 164 P CA 0.022 62.356 63.100 -1.275 0.000 1.093 164 P CB 0.453 30.583 31.700 -2.618 0.000 1.551 165 N N 1.790 120.214 118.700 -0.459 0.000 2.170 165 N HA 0.086 4.825 4.740 -0.001 0.000 0.222 165 N C 0.420 175.831 175.510 -0.164 0.000 1.218 165 N CA -0.180 52.708 53.050 -0.269 0.000 0.889 165 N CB 0.227 38.631 38.487 -0.138 0.000 1.083 165 N HN 0.354 nan 8.380 nan 0.000 0.520 166 F N -0.639 119.209 119.950 -0.170 0.000 2.496 166 F HA 0.376 4.902 4.527 -0.001 0.000 0.344 166 F C 1.715 177.523 175.800 0.014 0.000 1.155 166 F CA -0.680 57.276 58.000 -0.073 0.000 1.302 166 F CB 0.370 39.322 39.000 -0.081 0.000 1.159 166 F HN -0.203 nan 8.300 nan 0.000 0.595 167 G N 0.913 109.787 108.800 0.123 0.000 2.471 167 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.219 167 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.219 167 G C 1.489 176.431 174.900 0.070 0.000 1.125 167 G CA 0.365 45.497 45.100 0.053 0.000 0.775 167 G HN 1.028 nan 8.290 nan 0.000 0.548 168 G N -0.773 108.159 108.800 0.218 0.000 2.598 168 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.215 168 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.215 168 G C 0.401 175.388 174.900 0.146 0.000 1.131 168 G CA -0.205 45.050 45.100 0.258 0.000 0.785 168 G HN 0.360 nan 8.290 nan 0.000 0.539 169 Y N 2.385 122.434 120.300 -0.418 0.000 2.436 169 Y HA 0.424 4.974 4.550 -0.001 0.000 0.336 169 Y C 0.031 175.811 175.900 -0.200 0.000 1.049 169 Y CA -1.002 56.809 58.100 -0.483 0.000 1.294 169 Y CB 0.499 38.264 38.460 -1.158 0.000 1.179 169 Y HN -0.105 nan 8.280 nan 0.000 0.520 170 R N 4.265 124.491 120.500 -0.456 0.000 2.310 170 R HA 0.239 4.579 4.340 -0.001 0.000 0.324 170 R C -0.808 175.164 176.300 -0.546 0.000 0.955 170 R CA -0.576 55.302 56.100 -0.370 0.000 0.830 170 R CB 1.544 31.720 30.300 -0.207 0.000 1.154 170 R HN 0.578 nan 8.270 nan 0.000 0.458 171 S N 2.778 118.232 115.700 -0.410 0.000 2.475 171 S HA 0.196 4.666 4.470 -0.001 0.000 0.249 171 S C 1.076 175.565 174.600 -0.186 0.000 1.298 171 S CA -0.570 57.442 58.200 -0.313 0.000 1.125 171 S CB 0.238 63.359 63.200 -0.132 0.000 1.054 171 S HN 0.366 nan 8.310 nan 0.000 0.484 172 V N 2.861 122.663 119.914 -0.187 0.000 2.446 172 V HA 0.283 4.403 4.120 -0.001 0.000 0.244 172 V C 1.576 177.609 176.094 -0.102 0.000 1.039 172 V CA 0.576 62.800 62.300 -0.127 0.000 1.045 172 V CB -1.345 30.406 31.823 -0.120 0.000 0.681 172 V HN 1.056 nan 8.190 nan 0.000 0.459 173 G N 1.200 109.924 108.800 -0.127 0.000 2.643 173 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.280 173 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.280 173 G C -0.400 174.458 174.900 -0.071 0.000 1.120 173 G CA 0.173 45.217 45.100 -0.094 0.000 1.165 173 G HN 0.615 nan 8.290 nan 0.000 0.540 174 Q N -0.933 118.817 119.800 -0.084 0.000 2.626 174 Q HA 0.748 5.087 4.340 -0.001 0.000 0.300 174 Q C 0.672 176.635 176.000 -0.062 0.000 0.988 174 Q CA -0.720 55.047 55.803 -0.060 0.000 0.761 174 Q CB 1.002 29.705 28.738 -0.060 0.000 1.494 174 Q HN 0.827 nan 8.270 nan 0.000 0.439 178 P HA 0.043 nan 4.420 nan 0.000 0.218 178 P C 1.892 179.143 177.300 -0.082 0.000 1.149 178 P CA 2.003 65.069 63.100 -0.057 0.000 0.817 178 P CB -0.095 31.584 31.700 -0.036 0.000 0.785 179 T N -0.273 114.214 114.554 -0.112 0.000 2.708 179 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 179 T C 1.761 176.398 174.700 -0.105 0.000 1.037 179 T CA 1.090 63.122 62.100 -0.113 0.000 1.146 179 T CB -0.916 67.882 68.868 -0.115 0.000 0.865 179 T HN 0.053 nan 8.240 nan 0.000 0.435 180 L N 0.798 121.950 121.223 -0.117 0.000 2.017 180 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 180 L C 1.590 178.454 176.870 -0.011 0.000 1.073 180 L CA 0.587 55.394 54.840 -0.055 0.000 0.745 180 L CB -0.676 41.334 42.059 -0.081 0.000 0.894 180 L HN 0.288 nan 8.230 nan 0.000 0.432 184 S N 0.381 116.081 115.700 -0.001 0.000 2.355 184 S HA -0.025 4.444 4.470 -0.001 0.000 0.222 184 S C 0.998 175.598 174.600 0.000 0.000 1.031 184 S CA 1.206 59.414 58.200 0.014 0.000 0.993 184 S CB -0.321 62.906 63.200 0.046 0.000 0.859 184 S HN 0.556 nan 8.310 nan 0.000 0.453 188 G N -0.497 108.229 108.800 -0.123 0.000 3.108 188 G HA2 0.726 4.686 3.960 -0.001 0.000 0.268 188 G HA3 0.726 4.686 3.960 -0.001 0.000 0.268 188 G C -1.126 173.631 174.900 -0.238 0.000 1.361 188 G CA -0.345 44.676 45.100 -0.131 0.000 1.047 188 G HN 0.038 nan 8.290 nan 0.000 0.540 189 Y N -1.304 118.994 120.300 -0.004 0.000 2.453 189 Y HA 0.705 5.255 4.550 -0.000 0.000 0.326 189 Y C 0.881 176.581 175.900 -0.333 0.000 1.186 189 Y CA -0.272 57.804 58.100 -0.040 0.000 1.200 189 Y CB 2.537 41.079 38.460 0.137 0.000 1.247 189 Y HN 0.667 nan 8.280 nan 0.000 0.482 193 D N 3.047 123.616 120.400 0.281 0.000 2.399 193 D HA 0.115 4.755 4.640 -0.001 0.000 0.241 193 D C 1.037 177.372 176.300 0.059 0.000 1.133 193 D CA -0.511 53.444 54.000 -0.074 0.000 0.890 193 D CB 0.634 41.325 40.800 -0.180 0.000 1.201 193 D HN 0.643 nan 8.370 nan 0.000 0.432 194 R N 1.412 121.922 120.500 0.015 0.000 2.115 194 R HA -0.084 4.256 4.340 -0.001 0.000 0.230 194 R C 2.245 178.653 176.300 0.180 0.000 1.111 194 R CA 1.460 57.645 56.100 0.142 0.000 0.976 194 R CB -0.637 29.717 30.300 0.089 0.000 0.870 194 R HN 0.716 nan 8.270 nan 0.000 0.445 195 G N -0.576 108.276 108.800 0.086 0.000 2.446 195 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 195 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 195 G C 1.273 176.238 174.900 0.108 0.000 1.168 195 G CA 1.330 46.477 45.100 0.077 0.000 0.771 195 G HN 0.344 nan 8.290 nan 0.000 0.551 196 T N -0.127 114.499 114.554 0.119 0.000 2.867 196 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 196 T C 1.789 176.608 174.700 0.197 0.000 1.057 196 T CA 0.910 63.092 62.100 0.135 0.000 1.136 196 T CB -0.240 68.650 68.868 0.036 0.000 0.874 196 T HN 0.550 nan 8.240 nan 0.000 0.466 197 W N 2.048 123.378 121.300 0.050 0.000 2.338 197 W HA -0.111 4.549 4.660 -0.000 0.000 0.304 197 W C 1.463 178.035 176.519 0.089 0.000 1.212 197 W CA 0.825 58.210 57.345 0.066 0.000 1.264 197 W CB -0.526 28.965 29.460 0.051 0.000 1.142 197 W HN 0.237 nan 8.180 nan 0.000 0.512 198 L N 1.142 122.353 121.223 -0.020 0.000 2.131 198 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 198 L C 2.834 179.618 176.870 -0.142 0.000 1.092 198 L CA 1.445 56.206 54.840 -0.131 0.000 0.759 198 L CB -1.075 40.989 42.059 0.010 0.000 0.903 198 L HN -0.018 nan 8.230 nan 0.000 0.435 199 A N -1.515 121.291 122.820 -0.023 0.000 2.016 199 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 199 A C 1.728 179.257 177.584 -0.092 0.000 1.162 199 A CA 1.128 53.157 52.037 -0.012 0.000 0.662 199 A CB -0.322 18.744 19.000 0.110 0.000 0.812 199 A HN 0.396 nan 8.150 nan 0.000 0.450 200 Y N -0.711 119.457 120.300 -0.220 0.000 2.442 200 Y HA 0.072 4.621 4.550 -0.001 0.000 0.250 200 Y C 2.354 178.044 175.900 -0.349 0.000 1.113 200 Y CA 0.424 58.398 58.100 -0.210 0.000 1.273 200 Y CB 0.075 38.464 38.460 -0.118 0.000 1.138 200 Y HN 0.554 nan 8.280 nan 0.000 0.522 201 Q N 1.368 120.874 119.800 -0.490 0.000 2.181 201 Q HA -0.241 4.099 4.340 -0.001 0.000 0.205 201 Q C 0.950 176.711 176.000 -0.398 0.000 0.980 201 Q CA 2.271 57.574 55.803 -0.833 0.000 0.862 201 Q CB -0.413 27.517 28.738 -1.346 0.000 0.905 201 Q HN 0.666 nan 8.270 nan 0.000 0.429 202 N N -0.021 118.515 118.700 -0.273 0.000 2.381 202 N HA -0.134 4.605 4.740 -0.001 0.000 0.182 202 N C 0.945 176.381 175.510 -0.124 0.000 1.025 202 N CA 1.276 54.225 53.050 -0.169 0.000 0.888 202 N CB 0.051 38.448 38.487 -0.149 0.000 0.965 202 N HN 0.223 nan 8.380 nan 0.000 0.438 203 K N -0.424 119.903 120.400 -0.123 0.000 2.358 203 K HA 0.298 4.617 4.320 -0.001 0.000 0.197 203 K C -0.404 176.182 176.600 -0.024 0.000 1.025 203 K CA -0.056 56.189 56.287 -0.071 0.000 1.104 203 K CB 0.502 32.953 32.500 -0.083 0.000 0.855 203 K HN 0.136 nan 8.250 nan 0.000 0.531 204 L N 1.276 122.480 121.223 -0.031 0.000 2.325 204 L HA 0.271 4.611 4.340 -0.001 0.000 0.278 204 L C -0.372 176.525 176.870 0.045 0.000 1.023 204 L CA -0.756 54.102 54.840 0.030 0.000 0.811 204 L CB 1.429 43.533 42.059 0.075 0.000 1.249 204 L HN -0.027 nan 8.230 nan 0.000 0.431 205 D N 5.033 125.466 120.400 0.055 0.000 2.896 205 D HA 0.427 5.067 4.640 -0.001 0.000 0.240 205 D C -0.306 176.044 176.300 0.082 0.000 1.193 205 D CA 0.348 54.382 54.000 0.056 0.000 0.983 205 D CB 0.261 41.077 40.800 0.028 0.000 1.074 205 D HN 0.251 nan 8.370 nan 0.000 0.496 206 L N -0.379 120.946 121.223 0.169 0.000 2.403 206 L HA 0.513 4.852 4.340 -0.001 0.000 0.253 206 L C 0.116 177.186 176.870 0.332 0.000 1.045 206 L CA -0.936 54.025 54.840 0.203 0.000 0.845 206 L CB 2.536 44.749 42.059 0.257 0.000 1.447 206 L HN -0.173 nan 8.230 nan 0.000 0.411 207 E N 0.610 120.913 120.200 0.172 0.000 2.408 207 E HA 0.472 4.822 4.350 -0.001 0.000 0.275 207 E C -1.254 175.249 176.600 -0.162 0.000 0.935 207 E CA -0.843 55.642 56.400 0.141 0.000 0.775 207 E CB 3.106 32.868 29.700 0.104 0.000 1.277 207 E HN 0.390 nan 8.360 nan 0.000 0.455 208 I N 2.422 122.835 120.570 -0.262 0.000 2.587 208 I HA -0.066 4.103 4.170 -0.001 0.000 0.284 208 I C 1.247 177.308 176.117 -0.094 0.000 1.134 208 I CA 0.427 61.532 61.300 -0.325 0.000 1.410 208 I CB 0.254 38.069 38.000 -0.307 0.000 1.392 208 I HN 0.370 nan 8.210 nan 0.000 0.545 209 L N 6.475 127.688 121.223 -0.017 0.000 2.537 209 L HA 0.272 4.612 4.340 -0.001 0.000 0.224 209 L C 0.004 176.979 176.870 0.175 0.000 1.065 209 L CA 0.291 55.190 54.840 0.098 0.000 0.860 209 L CB 0.331 42.499 42.059 0.181 0.000 1.086 209 L HN 0.444 nan 8.230 nan 0.000 0.482 210 F N 1.233 121.179 119.950 -0.006 0.000 2.573 210 F HA 0.437 4.964 4.527 -0.001 0.000 0.316 210 F C -0.775 175.018 175.800 -0.012 0.000 1.148 210 F CA -0.540 57.458 58.000 -0.004 0.000 0.940 210 F CB 1.305 40.310 39.000 0.008 0.000 1.214 210 F HN -0.042 nan 8.300 nan 0.000 0.448 211 Q N 3.629 123.036 119.800 -0.656 0.000 2.737 211 Q HA 0.666 5.005 4.340 -0.001 0.000 0.307 211 Q C -0.087 175.552 176.000 -0.601 0.000 0.905 211 Q CA -0.816 54.727 55.803 -0.434 0.000 0.753 211 Q CB 1.751 30.373 28.738 -0.194 0.000 1.463 211 Q HN 1.321 nan 8.270 nan 0.000 0.455 212 G N 0.232 108.857 108.800 -0.291 0.000 2.175 212 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.244 212 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.244 212 G C -0.489 174.326 174.900 -0.142 0.000 0.982 212 G CA 0.214 45.183 45.100 -0.219 0.000 0.641 212 G HN 0.733 nan 8.290 nan 0.000 0.527 213 D N 0.238 120.582 120.400 -0.093 0.000 2.304 213 D HA 0.416 5.056 4.640 -0.001 0.000 0.250 213 D C 1.360 177.729 176.300 0.115 0.000 1.107 213 D CA -0.434 53.609 54.000 0.071 0.000 0.885 213 D CB 1.188 42.121 40.800 0.221 0.000 1.192 213 D HN 0.039 nan 8.370 nan 0.000 0.436 214 E N 2.815 123.083 120.200 0.114 0.000 2.160 214 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 214 E C 1.368 178.084 176.600 0.194 0.000 0.991 214 E CA 1.382 57.873 56.400 0.152 0.000 0.810 214 E CB 0.116 29.883 29.700 0.112 0.000 0.742 214 E HN 0.469 nan 8.360 nan 0.000 0.466 215 K N -0.462 120.046 120.400 0.181 0.000 2.362 215 K HA -0.027 4.293 4.320 -0.001 0.000 0.200 215 K C 1.770 178.582 176.600 0.354 0.000 1.046 215 K CA 0.651 57.089 56.287 0.252 0.000 0.952 215 K CB 0.039 32.687 32.500 0.247 0.000 0.753 215 K HN 0.214 nan 8.250 nan 0.000 0.466 216 L N -0.487 120.936 121.223 0.333 0.000 2.375 216 L HA 0.090 4.430 4.340 -0.001 0.000 0.215 216 L C 0.313 177.480 176.870 0.496 0.000 1.108 216 L CA -0.007 55.096 54.840 0.439 0.000 0.830 216 L CB 0.254 42.520 42.059 0.345 0.000 0.959 216 L HN 0.032 nan 8.230 nan 0.000 0.457 217 F N 1.510 121.590 119.950 0.217 0.000 2.445 217 F HA 0.434 4.961 4.527 -0.001 0.000 0.348 217 F C -0.551 175.348 175.800 0.165 0.000 1.125 217 F CA -0.908 57.196 58.000 0.174 0.000 0.983 217 F CB 0.717 39.788 39.000 0.119 0.000 1.198 217 F HN -0.120 nan 8.300 nan 0.000 0.436 218 N N 7.686 126.184 118.700 -0.338 0.000 2.576 218 N HA 0.289 5.029 4.740 -0.001 0.000 0.269 218 N C -3.064 172.205 175.510 -0.402 0.000 1.058 218 N CA -1.326 51.541 53.050 -0.307 0.000 0.860 218 N CB 2.176 40.548 38.487 -0.192 0.000 1.249 218 N HN 0.237 nan 8.380 nan 0.000 0.525 219 P HA 0.243 nan 4.420 nan 0.000 0.287 219 P C -0.766 176.373 177.300 -0.268 0.000 1.294 219 P CA -0.062 62.762 63.100 -0.460 0.000 0.776 219 P CB 0.231 31.682 31.700 -0.414 0.000 0.889 220 Y N 1.470 121.591 120.300 -0.298 0.000 2.304 220 Y HA 0.308 4.857 4.550 -0.001 0.000 0.327 220 Y C 1.222 177.008 175.900 -0.191 0.000 1.209 220 Y CA 0.549 58.554 58.100 -0.159 0.000 1.299 220 Y CB 1.111 39.494 38.460 -0.128 0.000 1.249 220 Y HN 0.300 nan 8.280 nan 0.000 0.519 221 Q N 1.571 121.368 119.800 -0.004 0.000 2.347 221 Q HA 0.567 4.907 4.340 -0.001 0.000 0.271 221 Q C -1.574 174.419 176.000 -0.012 0.000 1.064 221 Q CA -0.982 54.802 55.803 -0.031 0.000 0.800 221 Q CB 2.931 31.641 28.738 -0.046 0.000 1.304 221 Q HN 0.409 nan 8.270 nan 0.000 0.438 222 V N 4.140 124.037 119.914 -0.029 0.000 2.435 222 V HA 0.552 4.672 4.120 -0.001 0.000 0.290 222 V C -0.279 175.813 176.094 -0.004 0.000 1.030 222 V CA -0.402 61.876 62.300 -0.037 0.000 0.881 222 V CB 1.356 33.114 31.823 -0.109 0.000 0.983 222 V HN 0.607 nan 8.190 nan 0.000 0.445 223 I N 5.221 125.810 120.570 0.032 0.000 2.533 223 I HA 0.438 4.608 4.170 -0.001 0.000 0.290 223 I C -0.650 175.559 176.117 0.153 0.000 1.056 223 I CA -0.578 60.789 61.300 0.112 0.000 1.057 223 I CB 2.165 40.278 38.000 0.188 0.000 1.240 223 I HN 0.334 nan 8.210 nan 0.000 0.423 224 L N 5.523 126.843 121.223 0.162 0.000 2.350 224 L HA 0.402 4.742 4.340 -0.001 0.000 0.275 224 L C -0.013 177.010 176.870 0.256 0.000 1.099 224 L CA -0.919 54.023 54.840 0.170 0.000 0.808 224 L CB 1.386 43.529 42.059 0.139 0.000 1.149 224 L HN 0.285 nan 8.230 nan 0.000 0.442 225 V N 2.434 122.498 119.914 0.251 0.000 2.655 225 V HA -0.057 4.063 4.120 -0.001 0.000 0.300 225 V C 0.620 176.873 176.094 0.265 0.000 1.044 225 V CA -0.195 62.267 62.300 0.270 0.000 1.095 225 V CB 0.855 32.810 31.823 0.220 0.000 0.952 225 V HN 0.682 nan 8.190 nan 0.000 0.485 226 N N 7.891 126.719 118.700 0.214 0.000 2.416 226 N HA 0.134 4.873 4.740 -0.001 0.000 0.265 226 N C -1.175 174.404 175.510 0.116 0.000 1.195 226 N CA -1.863 51.269 53.050 0.137 0.000 0.943 226 N CB 1.352 39.874 38.487 0.058 0.000 1.115 226 N HN 0.347 nan 8.380 nan 0.000 0.481 227 P HA -0.094 nan 4.420 nan 0.000 0.225 227 P C 0.409 177.683 177.300 -0.043 0.000 1.148 227 P CA 0.888 63.986 63.100 -0.003 0.000 0.779 227 P CB 0.523 32.118 31.700 -0.176 0.000 0.780 228 E N 0.223 120.382 120.200 -0.069 0.000 2.204 228 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 228 E C 2.081 178.614 176.600 -0.111 0.000 0.989 228 E CA 0.809 57.161 56.400 -0.080 0.000 0.824 228 E CB -0.284 29.371 29.700 -0.075 0.000 0.756 228 E HN 0.401 nan 8.360 nan 0.000 0.477 229 R N -0.803 119.613 120.500 -0.140 0.000 2.128 229 R HA 0.040 4.379 4.340 -0.001 0.000 0.211 229 R C 0.165 176.101 176.300 -0.607 0.000 1.067 229 R CA 0.520 56.399 56.100 -0.369 0.000 1.010 229 R CB 0.413 30.480 30.300 -0.388 0.000 0.922 229 R HN 0.072 nan 8.270 nan 0.000 0.457 230 Y N -0.575 119.727 120.300 0.004 0.000 2.681 230 Y HA 0.296 4.845 4.550 -0.001 0.000 0.347 230 Y C -2.039 173.868 175.900 0.012 0.000 1.029 230 Y CA -2.628 55.478 58.100 0.011 0.000 1.279 230 Y CB 1.646 40.120 38.460 0.023 0.000 1.096 230 Y HN -0.063 nan 8.280 nan 0.000 0.580 231 P HA -0.161 nan 4.420 nan 0.000 0.218 231 P C 1.382 178.730 177.300 0.080 0.000 1.146 231 P CA 1.850 64.983 63.100 0.055 0.000 0.813 231 P CB 0.227 31.942 31.700 0.025 0.000 0.778 232 T N -4.822 109.797 114.554 0.109 0.000 3.122 232 T HA 0.171 4.521 4.350 -0.001 0.000 0.250 232 T C 0.593 175.357 174.700 0.107 0.000 1.067 232 T CA -0.458 61.699 62.100 0.095 0.000 0.966 232 T CB -0.841 68.075 68.868 0.080 0.000 1.002 232 T HN -0.172 nan 8.240 nan 0.000 0.542 233 I N 3.103 123.757 120.570 0.139 0.000 2.813 233 I HA 0.165 4.334 4.170 -0.001 0.000 0.287 233 I C 0.632 176.836 176.117 0.144 0.000 1.196 233 I CA -0.397 60.983 61.300 0.134 0.000 1.421 233 I CB 0.476 38.585 38.000 0.182 0.000 1.365 233 I HN 0.113 nan 8.210 nan 0.000 0.591 234 N N 5.739 124.509 118.700 0.116 0.000 3.103 234 N HA -0.107 4.632 4.740 -0.001 0.000 0.305 234 N C 0.647 176.227 175.510 0.117 0.000 1.232 234 N CA 0.295 53.411 53.050 0.110 0.000 1.190 234 N CB -0.518 38.013 38.487 0.073 0.000 1.461 234 N HN 0.653 nan 8.380 nan 0.000 0.538 235 Y N 1.166 121.493 120.300 0.045 0.000 2.224 235 Y HA -0.206 4.344 4.550 -0.001 0.000 0.289 235 Y C 2.235 178.150 175.900 0.025 0.000 1.146 235 Y CA 1.882 60.008 58.100 0.043 0.000 1.182 235 Y CB 0.137 38.631 38.460 0.055 0.000 0.983 235 Y HN 0.507 nan 8.280 nan 0.000 0.524 236 Q N -0.468 119.390 119.800 0.097 0.000 2.050 236 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 236 Q C 2.405 178.306 176.000 -0.165 0.000 0.980 236 Q CA 1.722 57.538 55.803 0.020 0.000 0.840 236 Q CB -0.603 28.224 28.738 0.149 0.000 0.898 236 Q HN 0.595 nan 8.270 nan 0.000 0.424 237 G N 0.021 108.659 108.800 -0.271 0.000 2.408 237 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 237 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 237 G C 1.424 176.073 174.900 -0.418 0.000 1.150 237 G CA 0.764 45.401 45.100 -0.772 0.000 0.776 237 G HN 0.485 nan 8.290 nan 0.000 0.542 238 A N 0.714 123.398 122.820 -0.227 0.000 1.873 238 A HA 0.032 4.352 4.320 -0.001 0.000 0.215 238 A C 2.196 179.682 177.584 -0.162 0.000 1.186 238 A CA 2.034 53.993 52.037 -0.129 0.000 0.616 238 A CB -0.402 18.552 19.000 -0.077 0.000 0.823 238 A HN 0.375 nan 8.150 nan 0.000 0.442 239 K N -0.270 119.941 120.400 -0.316 0.000 2.147 239 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 239 K C 2.071 178.611 176.600 -0.099 0.000 1.049 239 K CA 1.071 57.182 56.287 -0.294 0.000 0.936 239 K CB -0.290 31.901 32.500 -0.515 0.000 0.722 239 K HN 0.371 nan 8.250 nan 0.000 0.446 240 A N 0.776 123.560 122.820 -0.062 0.000 1.902 240 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 240 A C 1.944 179.704 177.584 0.294 0.000 1.181 240 A CA 1.202 53.328 52.037 0.147 0.000 0.623 240 A CB -0.729 18.357 19.000 0.144 0.000 0.818 240 A HN 0.479 nan 8.150 nan 0.000 0.443 241 F N 0.801 120.664 119.950 -0.146 0.000 2.113 241 F HA -0.078 4.449 4.527 -0.001 0.000 0.297 241 F C 2.721 178.387 175.800 -0.224 0.000 1.103 241 F CA 1.258 58.887 58.000 -0.618 0.000 1.248 241 F CB -0.873 37.653 39.000 -0.790 0.000 0.999 241 F HN 0.245 nan 8.300 nan 0.000 0.475 242 S N 0.125 115.708 115.700 -0.196 0.000 2.351 242 S HA -0.226 4.244 4.470 -0.001 0.000 0.220 242 S C 1.875 176.420 174.600 -0.092 0.000 1.035 242 S CA 1.923 59.998 58.200 -0.208 0.000 1.031 242 S CB -0.630 62.493 63.200 -0.128 0.000 0.928 242 S HN 0.452 nan 8.310 nan 0.000 0.433 243 D N -0.128 120.274 120.400 0.003 0.000 2.116 243 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 243 D C 1.392 177.756 176.300 0.108 0.000 0.998 243 D CA 1.273 55.307 54.000 0.056 0.000 0.836 243 D CB -0.608 40.252 40.800 0.100 0.000 0.951 243 D HN 0.685 nan 8.370 nan 0.000 0.449 244 W N 1.289 122.589 121.300 0.000 0.000 2.358 244 W HA -0.117 4.543 4.660 -0.001 0.000 0.303 244 W C 2.099 178.580 176.519 -0.064 0.000 1.208 244 W CA 1.102 58.481 57.345 0.058 0.000 1.274 244 W CB -0.360 29.259 29.460 0.264 0.000 1.138 244 W HN -0.070 nan 8.180 nan 0.000 0.515 245 L N 0.342 121.588 121.223 0.039 0.000 2.131 245 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 245 L C 2.241 178.984 176.870 -0.213 0.000 1.092 245 L CA 1.451 56.187 54.840 -0.173 0.000 0.759 245 L CB -0.999 40.857 42.059 -0.338 0.000 0.903 245 L HN 0.107 nan 8.230 nan 0.000 0.435 246 V N -5.042 114.780 119.914 -0.152 0.000 3.650 246 V HA 0.166 4.286 4.120 -0.001 0.000 0.271 246 V C 1.063 177.087 176.094 -0.118 0.000 1.281 246 V CA -0.131 62.097 62.300 -0.120 0.000 1.120 246 V CB -0.593 31.185 31.823 -0.075 0.000 0.856 246 V HN 0.270 nan 8.190 nan 0.000 0.443 247 N N 1.640 120.247 118.700 -0.155 0.000 2.408 247 N HA 0.297 5.036 4.740 -0.001 0.000 0.260 247 N C -1.860 173.533 175.510 -0.195 0.000 1.242 247 N CA -1.040 51.922 53.050 -0.147 0.000 0.959 247 N CB 1.523 39.939 38.487 -0.118 0.000 1.201 247 N HN 0.071 nan 8.380 nan 0.000 0.511 248 P HA -0.080 nan 4.420 nan 0.000 0.217 248 P C 1.353 178.547 177.300 -0.176 0.000 1.150 248 P CA 0.983 64.006 63.100 -0.127 0.000 0.832 248 P CB 0.295 31.949 31.700 -0.077 0.000 0.787 249 R N 0.164 120.529 120.500 -0.226 0.000 2.073 249 R HA -0.056 4.284 4.340 -0.001 0.000 0.234 249 R C 2.276 178.316 176.300 -0.432 0.000 1.134 249 R CA 2.245 58.193 56.100 -0.254 0.000 0.952 249 R CB -1.511 28.663 30.300 -0.209 0.000 0.850 249 R HN 0.164 nan 8.270 nan 0.000 0.433 250 G N 0.780 109.098 108.800 -0.803 0.000 2.418 250 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 250 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 250 G C 1.391 176.022 174.900 -0.448 0.000 1.158 250 G CA 0.184 44.656 45.100 -1.047 0.000 0.771 250 G HN 0.326 nan 8.290 nan 0.000 0.545 251 Q N 0.112 119.724 119.800 -0.313 0.000 2.124 251 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 251 Q C 2.340 178.273 176.000 -0.110 0.000 0.977 251 Q CA 1.446 57.146 55.803 -0.171 0.000 0.850 251 Q CB -0.240 28.421 28.738 -0.129 0.000 0.901 251 Q HN 0.792 nan 8.270 nan 0.000 0.429 252 E N 0.491 120.623 120.200 -0.112 0.000 2.106 252 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 252 E C 2.092 178.682 176.600 -0.016 0.000 0.984 252 E CA 0.463 56.832 56.400 -0.052 0.000 0.806 252 E CB -0.006 29.668 29.700 -0.044 0.000 0.750 252 E HN 0.272 nan 8.360 nan 0.000 0.458 253 L N 0.583 121.790 121.223 -0.027 0.000 2.017 253 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 253 L C 2.616 179.518 176.870 0.055 0.000 1.073 253 L CA 1.089 55.963 54.840 0.056 0.000 0.745 253 L CB -0.394 41.730 42.059 0.108 0.000 0.894 253 L HN 0.250 nan 8.230 nan 0.000 0.432 254 I N -0.064 120.504 120.570 -0.004 0.000 2.226 254 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 254 I C 2.192 178.332 176.117 0.038 0.000 1.100 254 I CA 1.450 62.747 61.300 -0.005 0.000 1.374 254 I CB -0.316 37.647 38.000 -0.062 0.000 1.057 254 I HN 0.314 nan 8.210 nan 0.000 0.413 255 N N 0.805 119.512 118.700 0.012 0.000 2.270 255 N HA -0.096 4.644 4.740 -0.001 0.000 0.181 255 N C 1.842 177.369 175.510 0.029 0.000 1.016 255 N CA 1.252 54.312 53.050 0.017 0.000 0.870 255 N CB -0.206 38.282 38.487 0.001 0.000 0.979 255 N HN 0.301 nan 8.380 nan 0.000 0.431 256 G N -0.858 107.971 108.800 0.048 0.000 2.432 256 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 256 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 256 G C 1.325 176.251 174.900 0.043 0.000 1.135 256 G CA 0.385 45.520 45.100 0.058 0.000 0.767 256 G HN 0.381 nan 8.290 nan 0.000 0.550 257 F N 1.317 121.169 119.950 -0.164 0.000 2.206 257 F HA 0.146 4.672 4.527 -0.001 0.000 0.298 257 F C 2.759 178.451 175.800 -0.180 0.000 1.090 257 F CA 1.047 58.849 58.000 -0.330 0.000 1.323 257 F CB 0.037 38.735 39.000 -0.503 0.000 1.028 257 F HN -0.010 nan 8.300 nan 0.000 0.492 258 R N 0.076 120.528 120.500 -0.080 0.000 2.119 258 R HA 0.061 4.400 4.340 -0.001 0.000 0.222 258 R C 1.055 177.305 176.300 -0.084 0.000 1.088 258 R CA 0.199 56.236 56.100 -0.104 0.000 0.984 258 R CB -0.432 29.870 30.300 0.003 0.000 0.884 258 R HN 0.261 nan 8.270 nan 0.000 0.447 259 L N 0.000 121.190 121.223 -0.055 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 259 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 259 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502