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 3mle_1_C DATA FIRST_RESID -3 DATA SEQUENCE FQGHMLFISA TNTNAGKTTC ARLLAQYCNA CGVKTILLKP IETGVNDAIN DATA SEQUENCE HSSDAHLFLQ DNRLLDRSLT LKDISFYRYH KVSAPLIAQQ EEDPNAPIDT DATA SEQUENCE DNLTQRLHNF TKTYDLVIVE GAGGLCVPIT LEENMLDFAL KLKAKMLLIS DATA SEQUENCE HDNLGLINDC LLNDFLLKSH QLDYKIAINL KGNNTAFHSI SLPYIELFNT DATA SEQUENCE RSNNPIVIFQ QSLKVLMSFA LKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.805 175.800 0.009 0.000 0.967 -3 F CA 0.000 58.005 58.000 0.008 0.000 1.383 -3 F CB 0.000 39.006 39.000 0.010 0.000 1.145 -2 Q N 2.852 122.653 119.800 0.003 0.000 2.327 -2 Q HA 0.667 5.008 4.340 0.002 0.000 0.270 -2 Q C 0.144 176.128 176.000 -0.028 0.000 1.022 -2 Q CA 0.152 55.948 55.803 -0.012 0.000 0.773 -2 Q CB 1.937 30.648 28.738 -0.044 0.000 1.251 -2 Q HN 1.737 nan 8.270 nan 0.000 0.457 -1 G N 1.911 110.724 108.800 0.021 0.000 2.547 -1 G HA2 0.350 4.311 3.960 0.002 0.000 0.291 -1 G HA3 0.350 4.311 3.960 0.002 0.000 0.291 -1 G C -0.998 173.880 174.900 -0.037 0.000 1.211 -1 G CA -0.339 44.805 45.100 0.073 0.000 0.950 -1 G HN 0.729 nan 8.290 nan 0.000 0.504 0 H N -1.083 118.020 119.070 0.055 0.000 2.502 0 H HA 0.562 5.118 4.556 0.000 0.000 0.338 0 H C -0.038 175.300 175.328 0.017 0.000 1.155 0 H CA -0.397 55.669 56.048 0.030 0.000 1.237 0 H CB 1.858 31.619 29.762 -0.003 0.000 1.534 0 H HN 0.379 nan 8.280 nan 0.000 0.523 1 M N 3.001 122.664 119.600 0.105 0.000 2.253 1 M HA 0.332 4.813 4.480 0.002 0.000 0.314 1 M C -1.832 174.499 176.300 0.051 0.000 1.019 1 M CA -1.197 54.123 55.300 0.032 0.000 0.932 1 M CB 1.185 33.752 32.600 -0.057 0.000 1.606 1 M HN 0.412 nan 8.290 nan 0.000 0.430 2 L N 5.746 126.994 121.223 0.042 0.000 2.319 2 L HA 0.540 4.882 4.340 0.002 0.000 0.281 2 L C -1.820 175.104 176.870 0.090 0.000 1.005 2 L CA -0.078 54.816 54.840 0.089 0.000 0.828 2 L CB 1.228 43.342 42.059 0.092 0.000 1.227 2 L HN 0.670 nan 8.230 nan 0.000 0.415 3 F N 5.719 125.674 119.950 0.008 0.000 2.396 3 F HA 0.574 5.103 4.527 0.003 0.000 0.343 3 F C -0.169 175.656 175.800 0.042 0.000 1.104 3 F CA -0.263 57.730 58.000 -0.012 0.000 1.161 3 F CB 0.749 39.719 39.000 -0.051 0.000 1.146 3 F HN 0.324 nan 8.300 nan 0.000 0.522 4 I N 5.371 125.873 120.570 -0.113 0.000 2.389 4 I HA 0.290 4.461 4.170 0.002 0.000 0.288 4 I C -0.255 175.911 176.117 0.081 0.000 0.999 4 I CA -0.242 61.084 61.300 0.042 0.000 1.129 4 I CB 1.563 39.548 38.000 -0.024 0.000 1.288 4 I HN 0.529 nan 8.210 nan 0.000 0.444 5 S N 4.217 120.061 115.700 0.240 0.000 2.841 5 S HA 0.976 5.447 4.470 0.002 0.000 0.318 5 S C -1.017 173.654 174.600 0.119 0.000 1.127 5 S CA -0.328 58.012 58.200 0.234 0.000 0.883 5 S CB 2.076 65.470 63.200 0.324 0.000 1.271 5 S HN 0.737 nan 8.310 nan 0.000 0.567 6 A N -0.144 122.734 122.820 0.097 0.000 2.602 6 A HA 0.585 4.906 4.320 0.002 0.000 0.290 6 A C 0.797 178.415 177.584 0.056 0.000 1.114 6 A CA 0.188 52.260 52.037 0.058 0.000 0.683 6 A CB 0.203 19.228 19.000 0.041 0.000 1.281 6 A HN 1.016 nan 8.150 nan 0.000 0.416 7 T N -0.933 113.651 114.554 0.052 0.000 2.788 7 T HA 0.017 4.368 4.350 0.002 0.000 0.268 7 T C 0.798 175.544 174.700 0.076 0.000 1.044 7 T CA 1.761 63.899 62.100 0.062 0.000 1.139 7 T CB -0.271 68.647 68.868 0.082 0.000 0.867 7 T HN 0.699 nan 8.240 nan 0.000 0.454 8 N N -1.149 117.599 118.700 0.079 0.000 3.308 8 N HA 0.200 4.941 4.740 0.002 0.000 0.276 8 N C -1.322 174.214 175.510 0.043 0.000 1.533 8 N CA -0.363 52.721 53.050 0.056 0.000 0.878 8 N CB 1.433 39.949 38.487 0.048 0.000 1.566 8 N HN 0.141 nan 8.380 nan 0.000 0.546 9 T N 0.427 114.997 114.554 0.027 0.000 2.855 9 T HA 0.092 4.444 4.350 0.002 0.000 0.314 9 T C 0.621 175.324 174.700 0.004 0.000 1.077 9 T CA 0.995 63.103 62.100 0.014 0.000 1.095 9 T CB -0.297 68.575 68.868 0.007 0.000 0.987 9 T HN 0.695 nan 8.240 nan 0.000 0.546 10 N N 0.932 119.628 118.700 -0.006 0.000 2.754 10 N HA -0.198 4.543 4.740 0.002 0.000 0.248 10 N C 0.453 175.959 175.510 -0.007 0.000 1.093 10 N CA 1.139 54.180 53.050 -0.015 0.000 0.699 10 N CB -1.221 37.253 38.487 -0.021 0.000 1.016 10 N HN 0.683 nan 8.380 nan 0.000 0.552 11 A N -0.816 122.007 122.820 0.005 0.000 2.140 11 A HA 0.630 4.951 4.320 0.002 0.000 0.209 11 A C 1.722 179.296 177.584 -0.016 0.000 1.181 11 A CA 1.253 53.306 52.037 0.027 0.000 0.824 11 A CB 0.155 19.185 19.000 0.051 0.000 0.879 11 A HN 1.434 nan 8.150 nan 0.000 0.480 12 G N -0.594 108.179 108.800 -0.045 0.000 2.200 12 G HA2 -0.155 3.806 3.960 0.002 0.000 0.145 12 G HA3 -0.155 3.806 3.960 0.002 0.000 0.145 12 G C 0.815 175.642 174.900 -0.122 0.000 1.021 12 G CA 0.417 45.462 45.100 -0.092 0.000 0.720 12 G HN 0.317 nan 8.290 nan 0.000 0.494 13 K N 0.082 120.436 120.400 -0.077 0.000 2.015 13 K HA -0.156 4.165 4.320 0.002 0.000 0.216 13 K C 2.561 179.142 176.600 -0.033 0.000 1.052 13 K CA 2.262 58.512 56.287 -0.061 0.000 0.937 13 K CB -0.405 32.084 32.500 -0.019 0.000 0.719 13 K HN 0.338 nan 8.250 nan 0.000 0.446 14 T N 0.516 115.063 114.554 -0.013 0.000 2.674 14 T HA -0.139 4.213 4.350 0.002 0.000 0.265 14 T C 2.043 176.788 174.700 0.075 0.000 1.039 14 T CA 1.888 64.018 62.100 0.051 0.000 1.150 14 T CB -0.461 68.361 68.868 -0.077 0.000 0.864 14 T HN 0.287 nan 8.240 nan 0.000 0.427 15 T N 1.286 115.834 114.554 -0.009 0.000 2.684 15 T HA -0.144 4.207 4.350 0.002 0.000 0.267 15 T C 2.333 177.004 174.700 -0.050 0.000 1.036 15 T CA 1.381 63.473 62.100 -0.013 0.000 1.148 15 T CB -0.706 68.137 68.868 -0.042 0.000 0.863 15 T HN 0.442 nan 8.240 nan 0.000 0.436 16 C N 1.511 120.678 119.300 -0.221 0.000 2.429 16 C HA 0.082 4.543 4.460 0.002 0.000 0.277 16 C C 3.175 178.092 174.990 -0.122 0.000 1.262 16 C CA 0.243 58.949 59.018 -0.519 0.000 1.733 16 C CB -1.482 25.532 27.740 -1.210 0.000 2.010 16 C HN 0.663 nan 8.230 nan 0.000 0.483 17 A N 0.917 123.704 122.820 -0.055 0.000 1.884 17 A HA -0.262 4.059 4.320 0.002 0.000 0.219 17 A C 2.226 179.821 177.584 0.018 0.000 1.197 17 A CA 1.945 53.989 52.037 0.012 0.000 0.637 17 A CB -0.604 18.423 19.000 0.046 0.000 0.827 17 A HN 0.687 nan 8.150 nan 0.000 0.450 18 R N -0.838 119.702 120.500 0.067 0.000 2.073 18 R HA -0.044 4.297 4.340 0.002 0.000 0.234 18 R C 2.192 178.548 176.300 0.094 0.000 1.134 18 R CA 1.477 57.615 56.100 0.062 0.000 0.952 18 R CB -0.606 29.766 30.300 0.119 0.000 0.850 18 R HN 0.520 nan 8.270 nan 0.000 0.433 19 L N 0.580 121.893 121.223 0.150 0.000 2.043 19 L HA -0.236 4.105 4.340 0.002 0.000 0.212 19 L C 2.443 179.447 176.870 0.223 0.000 1.075 19 L CA 0.868 55.834 54.840 0.210 0.000 0.752 19 L CB -0.404 41.854 42.059 0.333 0.000 0.891 19 L HN 0.205 nan 8.230 nan 0.000 0.432 20 L N -0.212 121.180 121.223 0.282 0.000 2.027 20 L HA -0.102 4.239 4.340 0.002 0.000 0.206 20 L C 2.623 179.584 176.870 0.151 0.000 1.074 20 L CA 2.014 56.984 54.840 0.217 0.000 0.745 20 L CB -0.794 41.423 42.059 0.265 0.000 0.898 20 L HN 0.136 nan 8.230 nan 0.000 0.433 21 A N -0.905 121.960 122.820 0.074 0.000 1.883 21 A HA -0.317 4.004 4.320 0.002 0.000 0.217 21 A C 2.322 179.929 177.584 0.038 0.000 1.186 21 A CA 1.962 54.003 52.037 0.007 0.000 0.624 21 A CB -0.840 18.103 19.000 -0.095 0.000 0.822 21 A HN 0.669 nan 8.150 nan 0.000 0.444 22 Q N -1.892 117.946 119.800 0.063 0.000 2.077 22 Q HA -0.274 4.067 4.340 0.002 0.000 0.206 22 Q C 1.986 178.037 176.000 0.085 0.000 0.989 22 Q CA 2.345 58.189 55.803 0.068 0.000 0.853 22 Q CB -0.400 28.390 28.738 0.086 0.000 0.907 22 Q HN 0.750 nan 8.270 nan 0.000 0.418 23 Y N 0.389 120.692 120.300 0.005 0.000 2.114 23 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 23 Y C 2.395 178.291 175.900 -0.007 0.000 1.143 23 Y CA 1.685 59.781 58.100 -0.007 0.000 1.135 23 Y CB -0.711 37.734 38.460 -0.024 0.000 0.980 23 Y HN 0.308 nan 8.280 nan 0.000 0.499 24 C N 0.900 120.242 119.300 0.071 0.000 2.393 24 C HA -0.236 4.225 4.460 0.002 0.000 0.276 24 C C 2.590 177.539 174.990 -0.067 0.000 1.215 24 C CA 1.575 60.589 59.018 -0.007 0.000 1.743 24 C CB -1.364 26.409 27.740 0.055 0.000 2.044 24 C HN 0.638 nan 8.230 nan 0.000 0.464 25 N N 0.977 119.658 118.700 -0.031 0.000 2.166 25 N HA -0.099 4.642 4.740 0.002 0.000 0.186 25 N C 1.809 177.283 175.510 -0.060 0.000 1.019 25 N CA 1.665 54.700 53.050 -0.025 0.000 0.856 25 N CB -0.481 38.005 38.487 -0.002 0.000 0.993 25 N HN 0.579 nan 8.380 nan 0.000 0.426 26 A N 0.210 122.970 122.820 -0.101 0.000 1.969 26 A HA -0.094 4.227 4.320 0.002 0.000 0.218 26 A C 2.258 179.738 177.584 -0.174 0.000 1.169 26 A CA 0.868 52.829 52.037 -0.127 0.000 0.635 26 A CB -0.606 18.310 19.000 -0.141 0.000 0.810 26 A HN 0.428 nan 8.150 nan 0.000 0.445 27 C N -0.693 118.455 119.300 -0.254 0.000 2.573 27 C HA 0.424 4.885 4.460 0.002 0.000 0.273 27 C C 1.933 176.852 174.990 -0.119 0.000 1.346 27 C CA 0.193 59.074 59.018 -0.228 0.000 1.702 27 C CB -1.463 26.084 27.740 -0.320 0.000 1.751 27 C HN 1.038 nan 8.230 nan 0.000 0.583 28 G N 0.395 109.144 108.800 -0.084 0.000 2.148 28 G HA2 -0.224 3.737 3.960 0.002 0.000 0.254 28 G HA3 -0.224 3.737 3.960 0.002 0.000 0.254 28 G C 0.051 174.936 174.900 -0.025 0.000 0.981 28 G CA 0.330 45.403 45.100 -0.044 0.000 0.670 28 G HN 0.434 nan 8.290 nan 0.000 0.528 29 V N 1.314 121.211 119.914 -0.027 0.000 2.339 29 V HA 0.367 4.488 4.120 0.002 0.000 0.261 29 V C 0.996 177.113 176.094 0.039 0.000 1.058 29 V CA -0.326 61.977 62.300 0.005 0.000 0.897 29 V CB 1.165 32.989 31.823 0.000 0.000 1.052 29 V HN 0.259 nan 8.190 nan 0.000 0.480 30 K N 3.416 123.858 120.400 0.069 0.000 2.307 30 K HA 0.209 4.530 4.320 0.002 0.000 0.285 30 K C 0.276 177.014 176.600 0.229 0.000 1.073 30 K CA -0.009 56.361 56.287 0.137 0.000 0.996 30 K CB -0.095 32.466 32.500 0.101 0.000 0.994 30 K HN 0.888 nan 8.250 nan 0.000 0.452 31 T N 4.183 118.829 114.554 0.154 0.000 2.809 31 T HA 0.460 4.812 4.350 0.002 0.000 0.284 31 T C -0.183 174.427 174.700 -0.150 0.000 0.992 31 T CA -0.532 61.585 62.100 0.028 0.000 0.957 31 T CB 0.882 69.741 68.868 -0.015 0.000 0.942 31 T HN 0.583 nan 8.240 nan 0.000 0.439 32 I N 3.348 123.669 120.570 -0.415 0.000 2.577 32 I HA 0.562 4.733 4.170 0.002 0.000 0.305 32 I C -1.192 174.598 176.117 -0.545 0.000 0.986 32 I CA -1.268 59.628 61.300 -0.674 0.000 1.189 32 I CB 0.981 38.226 38.000 -1.258 0.000 1.355 32 I HN 0.519 nan 8.210 nan 0.000 0.476 33 L N 7.646 128.515 121.223 -0.590 0.000 2.325 33 L HA 0.511 4.852 4.340 0.002 0.000 0.281 33 L C -1.094 175.416 176.870 -0.600 0.000 1.004 33 L CA -0.465 53.903 54.840 -0.787 0.000 0.823 33 L CB 1.452 42.743 42.059 -1.280 0.000 1.236 33 L HN 0.457 nan 8.230 nan 0.000 0.415 34 L N 3.607 124.581 121.223 -0.416 0.000 2.365 34 L HA 0.530 4.871 4.340 0.002 0.000 0.273 34 L C -0.409 176.530 176.870 0.115 0.000 1.000 34 L CA -0.790 53.958 54.840 -0.154 0.000 0.819 34 L CB 2.159 44.083 42.059 -0.226 0.000 1.284 34 L HN 0.393 nan 8.230 nan 0.000 0.418 35 K N 4.286 124.748 120.400 0.103 0.000 2.606 35 K HA 0.330 4.651 4.320 0.002 0.000 0.196 35 K C -2.002 174.576 176.600 -0.036 0.000 1.048 35 K CA -1.836 54.468 56.287 0.030 0.000 1.017 35 K CB 0.848 33.272 32.500 -0.127 0.000 1.413 35 K HN 0.090 nan 8.250 nan 0.000 0.568 36 P HA -0.123 nan 4.420 nan 0.000 0.215 36 P C -0.157 177.298 177.300 0.260 0.000 1.153 36 P CA 1.109 64.368 63.100 0.265 0.000 0.853 36 P CB 0.323 32.350 31.700 0.545 0.000 0.788 37 I N -0.661 120.042 120.570 0.222 0.000 2.436 37 I HA 0.392 4.563 4.170 0.002 0.000 0.289 37 I C -0.004 176.186 176.117 0.121 0.000 1.010 37 I CA -0.774 60.654 61.300 0.212 0.000 1.098 37 I CB 2.422 40.545 38.000 0.207 0.000 1.266 37 I HN -0.166 nan 8.210 nan 0.000 0.434 38 E N 4.347 124.606 120.200 0.099 0.000 2.308 38 E HA 0.598 4.949 4.350 0.002 0.000 0.275 38 E C -1.170 175.496 176.600 0.111 0.000 0.890 38 E CA -0.544 55.885 56.400 0.048 0.000 0.754 38 E CB 2.137 31.808 29.700 -0.048 0.000 1.207 38 E HN 0.684 nan 8.360 nan 0.000 0.426 39 T N -0.069 114.544 114.554 0.099 0.000 2.926 39 T HA 0.665 5.016 4.350 0.002 0.000 0.289 39 T C 0.821 175.558 174.700 0.062 0.000 1.054 39 T CA -0.166 62.011 62.100 0.129 0.000 1.015 39 T CB 1.522 70.457 68.868 0.113 0.000 1.167 39 T HN 0.973 nan 8.240 nan 0.000 0.526 40 G N -0.155 108.688 108.800 0.072 0.000 2.176 40 G HA2 -0.088 3.873 3.960 0.002 0.000 0.252 40 G HA3 -0.088 3.873 3.960 0.002 0.000 0.252 40 G C 0.055 174.981 174.900 0.043 0.000 1.024 40 G CA 0.242 45.374 45.100 0.053 0.000 0.755 40 G HN 1.887 nan 8.290 nan 0.000 0.507 41 V N -3.021 116.916 119.914 0.037 0.000 2.715 41 V HA 0.896 5.018 4.120 0.002 0.000 0.310 41 V C -0.213 175.920 176.094 0.065 0.000 1.054 41 V CA -1.432 60.878 62.300 0.016 0.000 0.928 41 V CB 2.290 34.099 31.823 -0.024 0.000 1.007 41 V HN 0.301 nan 8.190 nan 0.000 0.437 42 N N 1.973 120.719 118.700 0.077 0.000 2.648 42 N HA 0.336 5.077 4.740 0.002 0.000 0.261 42 N C -0.096 175.419 175.510 0.008 0.000 1.138 42 N CA -0.268 52.877 53.050 0.157 0.000 0.804 42 N CB 1.595 40.177 38.487 0.158 0.000 1.237 42 N HN 0.774 nan 8.380 nan 0.000 0.532 43 D N 1.571 121.975 120.400 0.006 0.000 2.317 43 D HA 0.026 4.667 4.640 0.002 0.000 0.211 43 D C 1.581 177.829 176.300 -0.086 0.000 0.966 43 D CA 0.434 54.414 54.000 -0.033 0.000 0.876 43 D CB 0.295 41.120 40.800 0.042 0.000 0.927 43 D HN 0.633 nan 8.370 nan 0.000 0.519 44 A N 0.487 123.293 122.820 -0.023 0.000 1.969 44 A HA -0.111 4.210 4.320 0.002 0.000 0.218 44 A C 1.953 179.493 177.584 -0.074 0.000 1.169 44 A CA 0.878 52.908 52.037 -0.012 0.000 0.635 44 A CB -0.067 18.947 19.000 0.024 0.000 0.810 44 A HN 0.099 nan 8.150 nan 0.000 0.445 45 I N -0.911 119.578 120.570 -0.136 0.000 2.947 45 I HA 0.104 4.276 4.170 0.002 0.000 0.263 45 I C 0.394 176.359 176.117 -0.253 0.000 1.130 45 I CA 0.791 62.014 61.300 -0.128 0.000 1.448 45 I CB -1.069 36.886 38.000 -0.076 0.000 1.222 45 I HN 0.626 nan 8.210 nan 0.000 0.453 46 N N -0.962 117.492 118.700 -0.411 0.000 2.284 46 N HA 0.251 4.992 4.740 0.002 0.000 0.289 46 N C -0.757 174.286 175.510 -0.779 0.000 1.179 46 N CA -0.446 52.325 53.050 -0.465 0.000 0.774 46 N CB 0.848 39.213 38.487 -0.203 0.000 1.548 46 N HN 0.009 nan 8.380 nan 0.000 0.473 47 H N -0.762 118.069 119.070 -0.399 0.000 2.505 47 H HA 0.331 4.888 4.556 0.002 0.000 0.260 47 H C -0.234 174.707 175.328 -0.644 0.000 1.168 47 H CA -0.317 55.211 56.048 -0.868 0.000 0.945 47 H CB 0.497 29.981 29.762 -0.463 0.000 1.800 47 H HN 0.694 nan 8.280 nan 0.000 0.586 48 S N -1.156 114.356 115.700 -0.315 0.000 2.730 48 S HA 0.097 4.569 4.470 0.002 0.000 0.244 48 S C 0.769 175.340 174.600 -0.048 0.000 1.022 48 S CA -0.451 57.684 58.200 -0.108 0.000 1.014 48 S CB 0.109 63.263 63.200 -0.077 0.000 0.963 48 S HN 0.314 nan 8.310 nan 0.000 0.540 49 S N 1.498 117.212 115.700 0.023 0.000 2.589 49 S HA 0.177 4.648 4.470 0.002 0.000 0.265 49 S C 0.573 175.142 174.600 -0.051 0.000 1.342 49 S CA -0.120 58.106 58.200 0.042 0.000 1.005 49 S CB 0.289 63.582 63.200 0.154 0.000 0.909 49 S HN 0.124 nan 8.310 nan 0.000 0.555 50 D N 1.620 121.899 120.400 -0.201 0.000 2.133 50 D HA -0.086 4.555 4.640 0.002 0.000 0.195 50 D C 2.213 178.122 176.300 -0.652 0.000 0.997 50 D CA 1.987 55.696 54.000 -0.484 0.000 0.840 50 D CB -0.956 39.511 40.800 -0.555 0.000 0.947 50 D HN 0.724 nan 8.370 nan 0.000 0.452 51 A N 0.169 122.742 122.820 -0.411 0.000 1.933 51 A HA -0.219 4.103 4.320 0.002 0.000 0.218 51 A C 1.853 179.298 177.584 -0.232 0.000 1.175 51 A CA 1.659 53.496 52.037 -0.334 0.000 0.628 51 A CB -0.858 17.945 19.000 -0.327 0.000 0.814 51 A HN 0.322 nan 8.150 nan 0.000 0.444 52 H N -0.304 118.693 119.070 -0.121 0.000 2.357 52 H HA 0.040 4.597 4.556 0.002 0.000 0.301 52 H C 1.948 177.269 175.328 -0.012 0.000 1.082 52 H CA 1.652 57.678 56.048 -0.038 0.000 1.342 52 H CB -0.158 29.599 29.762 -0.008 0.000 1.389 52 H HN 0.355 nan 8.280 nan 0.000 0.511 53 L N -0.584 120.686 121.223 0.078 0.000 2.046 53 L HA -0.189 4.152 4.340 0.002 0.000 0.208 53 L C 1.924 178.912 176.870 0.197 0.000 1.077 53 L CA 0.857 55.749 54.840 0.087 0.000 0.747 53 L CB -0.421 41.653 42.059 0.024 0.000 0.896 53 L HN 0.265 nan 8.230 nan 0.000 0.432 54 F N 0.037 119.961 119.950 -0.043 0.000 2.095 54 F HA -0.247 4.281 4.527 0.002 0.000 0.298 54 F C 2.407 178.156 175.800 -0.085 0.000 1.104 54 F CA 1.111 59.060 58.000 -0.084 0.000 1.232 54 F CB -1.116 37.803 39.000 -0.134 0.000 0.987 54 F HN 0.024 nan 8.300 nan 0.000 0.475 55 L N 0.376 121.670 121.223 0.120 0.000 2.012 55 L HA -0.222 4.119 4.340 0.002 0.000 0.210 55 L C 2.285 179.181 176.870 0.043 0.000 1.073 55 L CA 1.860 56.720 54.840 0.034 0.000 0.748 55 L CB -0.965 41.090 42.059 -0.007 0.000 0.891 55 L HN 0.079 nan 8.230 nan 0.000 0.431 56 Q N -0.661 119.179 119.800 0.066 0.000 2.230 56 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 56 Q C 1.886 177.913 176.000 0.045 0.000 0.963 56 Q CA 1.368 57.204 55.803 0.055 0.000 0.866 56 Q CB -0.350 28.424 28.738 0.060 0.000 0.931 56 Q HN 0.580 nan 8.270 nan 0.000 0.452 57 D N 0.198 120.627 120.400 0.049 0.000 2.137 57 D HA -0.060 4.581 4.640 0.002 0.000 0.202 57 D C 1.462 177.760 176.300 -0.003 0.000 0.970 57 D CA 0.508 54.521 54.000 0.022 0.000 0.837 57 D CB -0.132 40.676 40.800 0.013 0.000 0.981 57 D HN 0.135 nan 8.370 nan 0.000 0.475 58 N N 0.730 119.415 118.700 -0.024 0.000 2.166 58 N HA -0.094 4.647 4.740 0.002 0.000 0.186 58 N C 1.573 177.096 175.510 0.022 0.000 1.019 58 N CA 0.530 53.556 53.050 -0.041 0.000 0.856 58 N CB -0.115 38.321 38.487 -0.086 0.000 0.993 58 N HN 0.203 nan 8.380 nan 0.000 0.426 59 R N 0.467 120.984 120.500 0.029 0.000 2.241 59 R HA 0.065 4.406 4.340 0.002 0.000 0.224 59 R C 1.838 178.164 176.300 0.044 0.000 1.101 59 R CA 0.326 56.451 56.100 0.043 0.000 0.995 59 R CB -0.168 30.153 30.300 0.036 0.000 0.870 59 R HN 0.260 nan 8.270 nan 0.000 0.463 60 L N 0.096 121.342 121.223 0.038 0.000 2.291 60 L HA -0.136 4.205 4.340 0.002 0.000 0.214 60 L C 1.757 178.657 176.870 0.050 0.000 1.120 60 L CA 0.939 55.801 54.840 0.037 0.000 0.799 60 L CB -0.101 41.975 42.059 0.028 0.000 0.925 60 L HN 0.208 nan 8.230 nan 0.000 0.446 61 L N -1.500 119.768 121.223 0.076 0.000 2.286 61 L HA 0.132 4.473 4.340 0.002 0.000 0.203 61 L C 0.367 177.308 176.870 0.119 0.000 1.068 61 L CA 0.429 55.338 54.840 0.115 0.000 0.811 61 L CB 0.265 42.452 42.059 0.212 0.000 0.989 61 L HN 0.047 nan 8.230 nan 0.000 0.467 62 D N -0.890 119.588 120.400 0.130 0.000 2.336 62 D HA 0.130 4.771 4.640 0.002 0.000 0.248 62 D C 0.613 176.968 176.300 0.091 0.000 1.326 62 D CA -0.335 53.739 54.000 0.123 0.000 0.973 62 D CB 1.102 42.021 40.800 0.199 0.000 1.255 62 D HN -0.268 nan 8.370 nan 0.000 0.558 63 R N 1.611 122.149 120.500 0.064 0.000 2.193 63 R HA -0.083 4.258 4.340 0.002 0.000 0.229 63 R C 1.662 177.990 176.300 0.048 0.000 1.110 63 R CA 1.800 57.929 56.100 0.048 0.000 0.988 63 R CB -0.554 29.767 30.300 0.035 0.000 0.871 63 R HN 0.385 nan 8.270 nan 0.000 0.458 64 S N -0.734 114.999 115.700 0.055 0.000 2.515 64 S HA 0.012 4.483 4.470 0.002 0.000 0.231 64 S C 0.876 175.512 174.600 0.061 0.000 0.987 64 S CA -0.073 58.158 58.200 0.051 0.000 0.936 64 S CB -0.394 62.836 63.200 0.051 0.000 0.766 64 S HN 0.232 nan 8.310 nan 0.000 0.528 65 L N 2.497 123.766 121.223 0.075 0.000 2.483 65 L HA 0.282 4.623 4.340 0.002 0.000 0.276 65 L C 0.917 177.816 176.870 0.050 0.000 1.213 65 L CA 0.164 55.054 54.840 0.083 0.000 0.843 65 L CB 0.664 42.780 42.059 0.094 0.000 1.107 65 L HN 0.422 nan 8.230 nan 0.000 0.487 66 T N -0.686 113.894 114.554 0.043 0.000 2.916 66 T HA 0.299 4.650 4.350 0.002 0.000 0.292 66 T C 0.594 175.272 174.700 -0.036 0.000 1.064 66 T CA -0.887 61.218 62.100 0.009 0.000 1.011 66 T CB 1.398 70.275 68.868 0.016 0.000 1.152 66 T HN 0.413 nan 8.240 nan 0.000 0.510 67 L N 1.675 122.850 121.223 -0.081 0.000 1.990 67 L HA -0.049 4.293 4.340 0.002 0.000 0.213 67 L C 2.998 179.757 176.870 -0.185 0.000 1.072 67 L CA 2.865 57.596 54.840 -0.181 0.000 0.755 67 L CB -0.784 41.127 42.059 -0.246 0.000 0.889 67 L HN 0.891 nan 8.230 nan 0.000 0.432 68 K N -1.664 118.668 120.400 -0.113 0.000 2.360 68 K HA -0.147 4.174 4.320 0.002 0.000 0.201 68 K C 1.619 178.219 176.600 0.000 0.000 1.046 68 K CA 1.605 57.844 56.287 -0.080 0.000 0.945 68 K CB -1.196 31.294 32.500 -0.016 0.000 0.750 68 K HN 0.591 nan 8.250 nan 0.000 0.464 69 D N 0.725 121.146 120.400 0.035 0.000 2.234 69 D HA 0.062 4.703 4.640 0.002 0.000 0.205 69 D C 1.759 178.173 176.300 0.189 0.000 0.962 69 D CA 1.647 55.774 54.000 0.212 0.000 0.855 69 D CB 0.084 41.012 40.800 0.213 0.000 0.951 69 D HN 0.759 nan 8.370 nan 0.000 0.500 70 I N -3.584 116.855 120.570 -0.218 0.000 4.240 70 I HA 0.268 4.440 4.170 0.002 0.000 0.331 70 I C 0.125 175.783 176.117 -0.764 0.000 1.381 70 I CA -0.223 60.837 61.300 -0.401 0.000 1.136 70 I CB 0.999 38.848 38.000 -0.252 0.000 1.137 70 I HN -0.264 nan 8.210 nan 0.000 0.411 71 S N -0.189 114.897 115.700 -1.023 0.000 2.575 71 S HA 0.633 5.104 4.470 0.002 0.000 0.278 71 S C -0.517 173.528 174.600 -0.925 0.000 1.139 71 S CA -0.450 57.206 58.200 -0.907 0.000 0.954 71 S CB 1.251 64.186 63.200 -0.441 0.000 1.054 71 S HN 0.233 nan 8.310 nan 0.000 0.483 72 F N 2.167 122.070 119.950 -0.077 0.000 2.699 72 F HA 0.477 5.005 4.527 0.002 0.000 0.295 72 F C -0.255 175.254 175.800 -0.485 0.000 1.052 72 F CA -0.349 57.507 58.000 -0.240 0.000 1.239 72 F CB 0.206 39.089 39.000 -0.194 0.000 1.018 72 F HN 0.468 nan 8.300 nan 0.000 0.627 73 Y N 1.514 121.835 120.300 0.036 0.000 2.338 73 Y HA 0.633 5.185 4.550 0.002 0.000 0.328 73 Y C -0.217 175.469 175.900 -0.356 0.000 0.965 73 Y CA -1.165 56.843 58.100 -0.152 0.000 1.208 73 Y CB 1.178 39.669 38.460 0.052 0.000 1.132 73 Y HN -0.276 nan 8.280 nan 0.000 0.469 74 R N 3.473 123.621 120.500 -0.587 0.000 2.532 74 R HA 0.581 4.922 4.340 0.002 0.000 0.297 74 R C -1.839 174.000 176.300 -0.768 0.000 0.984 74 R CA -1.020 54.784 56.100 -0.495 0.000 0.884 74 R CB 1.971 32.085 30.300 -0.310 0.000 1.182 74 R HN 0.575 nan 8.270 nan 0.000 0.442 75 Y N 0.264 120.499 120.300 -0.108 0.000 2.545 75 Y HA 0.301 4.852 4.550 0.002 0.000 0.348 75 Y C 1.272 177.068 175.900 -0.174 0.000 1.002 75 Y CA -1.053 56.956 58.100 -0.152 0.000 1.039 75 Y CB 1.361 39.796 38.460 -0.040 0.000 1.271 75 Y HN 0.517 nan 8.280 nan 0.000 0.467 76 H N 0.099 119.266 119.070 0.161 0.000 2.395 76 H HA -0.029 4.528 4.556 0.002 0.000 0.299 76 H C 0.480 175.850 175.328 0.070 0.000 1.070 76 H CA 0.783 56.879 56.048 0.080 0.000 1.356 76 H CB 0.330 30.124 29.762 0.053 0.000 1.401 76 H HN 0.441 nan 8.280 nan 0.000 0.524 77 K N 1.884 122.400 120.400 0.194 0.000 2.451 77 K HA 0.071 4.392 4.320 0.002 0.000 0.280 77 K C -0.369 176.271 176.600 0.066 0.000 1.020 77 K CA -0.093 56.255 56.287 0.102 0.000 1.008 77 K CB 0.622 33.155 32.500 0.055 0.000 0.917 77 K HN -0.147 nan 8.250 nan 0.000 0.478 78 V N 5.237 125.177 119.914 0.043 0.000 2.223 78 V HA 0.072 4.193 4.120 0.002 0.000 0.249 78 V C 0.036 176.136 176.094 0.010 0.000 1.233 78 V CA 0.054 62.370 62.300 0.027 0.000 1.131 78 V CB -0.671 31.163 31.823 0.018 0.000 1.298 78 V HN 0.860 nan 8.190 nan 0.000 0.498 79 S N 2.942 118.645 115.700 0.005 0.000 2.672 79 S HA 0.831 5.303 4.470 0.002 0.000 0.271 79 S C -0.264 174.323 174.600 -0.022 0.000 1.171 79 S CA -0.288 57.903 58.200 -0.014 0.000 0.817 79 S CB 1.621 64.803 63.200 -0.030 0.000 1.150 79 S HN 1.078 nan 8.310 nan 0.000 0.478 80 A N 1.405 124.206 122.820 -0.031 0.000 2.531 80 A HA 0.506 4.827 4.320 0.002 0.000 0.236 80 A C -1.587 175.946 177.584 -0.085 0.000 1.062 80 A CA -0.811 51.203 52.037 -0.038 0.000 0.760 80 A CB -0.863 18.114 19.000 -0.038 0.000 0.995 80 A HN 0.682 nan 8.150 nan 0.000 0.501 81 P HA -0.175 nan 4.420 nan 0.000 0.215 81 P C 1.662 178.790 177.300 -0.286 0.000 1.153 81 P CA 0.899 63.893 63.100 -0.177 0.000 0.853 81 P CB 0.017 31.678 31.700 -0.065 0.000 0.788 82 L N -0.791 120.324 121.223 -0.180 0.000 2.013 82 L HA -0.187 4.154 4.340 0.002 0.000 0.212 82 L C 2.040 178.800 176.870 -0.183 0.000 1.073 82 L CA 2.083 56.821 54.840 -0.170 0.000 0.753 82 L CB -1.262 40.732 42.059 -0.107 0.000 0.890 82 L HN -0.134 nan 8.230 nan 0.000 0.432 83 I N -0.033 120.445 120.570 -0.153 0.000 2.252 83 I HA -0.209 3.962 4.170 0.002 0.000 0.245 83 I C 2.708 178.725 176.117 -0.168 0.000 1.102 83 I CA 1.395 62.620 61.300 -0.126 0.000 1.385 83 I CB -2.067 35.883 38.000 -0.084 0.000 1.064 83 I HN 0.373 nan 8.210 nan 0.000 0.414 84 A N 0.451 123.117 122.820 -0.257 0.000 1.865 84 A HA -0.267 4.054 4.320 0.002 0.000 0.217 84 A C 2.333 179.618 177.584 -0.498 0.000 1.191 84 A CA 1.919 53.744 52.037 -0.353 0.000 0.623 84 A CB -0.833 17.877 19.000 -0.483 0.000 0.826 84 A HN 0.492 nan 8.150 nan 0.000 0.444 85 Q N -0.174 119.169 119.800 -0.762 0.000 2.014 85 Q HA -0.296 4.045 4.340 0.002 0.000 0.207 85 Q C 2.175 178.093 176.000 -0.136 0.000 0.993 85 Q CA 2.522 58.050 55.803 -0.459 0.000 0.850 85 Q CB -0.496 28.050 28.738 -0.320 0.000 0.916 85 Q HN 0.792 nan 8.270 nan 0.000 0.417 86 Q N -0.066 119.656 119.800 -0.130 0.000 2.152 86 Q HA -0.209 4.132 4.340 0.002 0.000 0.206 86 Q C 2.047 178.029 176.000 -0.030 0.000 0.985 86 Q CA 1.830 57.597 55.803 -0.061 0.000 0.863 86 Q CB -0.097 28.603 28.738 -0.062 0.000 0.904 86 Q HN 0.518 nan 8.270 nan 0.000 0.422 87 E N 0.323 120.499 120.200 -0.040 0.000 2.076 87 E HA -0.148 4.203 4.350 0.002 0.000 0.190 87 E C 1.339 177.959 176.600 0.034 0.000 0.979 87 E CA 0.757 57.154 56.400 -0.005 0.000 0.807 87 E CB 0.282 29.976 29.700 -0.010 0.000 0.761 87 E HN 0.340 nan 8.360 nan 0.000 0.454 88 E N -0.621 119.615 120.200 0.060 0.000 2.340 88 E HA -0.010 4.341 4.350 0.002 0.000 0.198 88 E C -0.055 176.636 176.600 0.151 0.000 0.961 88 E CA 0.234 56.715 56.400 0.136 0.000 0.905 88 E CB 0.646 30.487 29.700 0.235 0.000 0.884 88 E HN -0.026 nan 8.360 nan 0.000 0.491 89 D N -0.430 120.060 120.400 0.150 0.000 2.849 89 D HA 0.125 4.766 4.640 0.002 0.000 0.314 89 D C -2.204 174.157 176.300 0.100 0.000 1.210 89 D CA -1.870 52.222 54.000 0.152 0.000 0.756 89 D CB 0.843 41.794 40.800 0.252 0.000 1.222 89 D HN -0.163 nan 8.370 nan 0.000 0.521 90 P HA -0.059 nan 4.420 nan 0.000 0.218 90 P C 0.855 178.177 177.300 0.037 0.000 1.148 90 P CA 0.804 63.925 63.100 0.035 0.000 0.822 90 P CB 0.360 32.075 31.700 0.026 0.000 0.784 91 N N -0.761 117.968 118.700 0.048 0.000 2.449 91 N HA 0.141 4.882 4.740 0.002 0.000 0.191 91 N C 0.241 175.785 175.510 0.057 0.000 1.161 91 N CA 0.310 53.386 53.050 0.044 0.000 0.863 91 N CB -0.000 38.512 38.487 0.041 0.000 0.980 91 N HN 0.056 nan 8.380 nan 0.000 0.458 92 A N 0.976 123.842 122.820 0.077 0.000 3.216 92 A HA 0.432 4.753 4.320 0.002 0.000 0.321 92 A C -2.593 175.054 177.584 0.105 0.000 1.042 92 A CA -1.124 50.978 52.037 0.109 0.000 0.838 92 A CB 0.678 19.770 19.000 0.153 0.000 1.136 92 A HN -0.117 nan 8.150 nan 0.000 0.483 93 P HA 0.149 nan 4.420 nan 0.000 0.268 93 P C -0.015 177.238 177.300 -0.078 0.000 1.208 93 P CA 0.114 63.200 63.100 -0.022 0.000 0.777 93 P CB 0.498 32.179 31.700 -0.031 0.000 0.875 94 I N 1.857 122.279 120.570 -0.246 0.000 2.598 94 I HA 0.004 4.175 4.170 0.002 0.000 0.284 94 I C 0.849 176.759 176.117 -0.345 0.000 1.140 94 I CA 0.449 61.381 61.300 -0.613 0.000 1.420 94 I CB 0.074 37.637 38.000 -0.729 0.000 1.387 94 I HN 0.233 nan 8.210 nan 0.000 0.553 95 D N 5.474 125.742 120.400 -0.220 0.000 2.443 95 D HA 0.090 4.731 4.640 0.002 0.000 0.221 95 D C 1.204 177.472 176.300 -0.053 0.000 1.097 95 D CA -0.332 53.640 54.000 -0.045 0.000 0.865 95 D CB 1.205 42.051 40.800 0.078 0.000 1.034 95 D HN 0.659 nan 8.370 nan 0.000 0.511 96 T N 0.519 115.010 114.554 -0.105 0.000 2.951 96 T HA -0.124 4.227 4.350 0.002 0.000 0.268 96 T C 1.201 175.946 174.700 0.075 0.000 1.073 96 T CA 0.636 62.679 62.100 -0.095 0.000 1.134 96 T CB 0.164 68.969 68.868 -0.106 0.000 0.884 96 T HN 0.135 nan 8.240 nan 0.000 0.479 97 D N 1.758 122.193 120.400 0.060 0.000 2.084 97 D HA -0.089 4.552 4.640 0.002 0.000 0.194 97 D C 2.134 178.483 176.300 0.082 0.000 0.990 97 D CA 1.244 55.291 54.000 0.079 0.000 0.826 97 D CB -0.690 40.140 40.800 0.050 0.000 0.971 97 D HN 0.444 nan 8.370 nan 0.000 0.453 98 N N 0.451 119.188 118.700 0.062 0.000 2.036 98 N HA -0.145 4.596 4.740 0.002 0.000 0.195 98 N C 1.912 177.443 175.510 0.036 0.000 1.037 98 N CA 1.109 54.184 53.050 0.041 0.000 0.855 98 N CB -0.475 38.042 38.487 0.050 0.000 1.033 98 N HN 0.123 nan 8.380 nan 0.000 0.423 99 L N -0.340 120.938 121.223 0.091 0.000 2.043 99 L HA -0.215 4.127 4.340 0.002 0.000 0.212 99 L C 2.197 179.214 176.870 0.246 0.000 1.075 99 L CA 1.678 56.607 54.840 0.148 0.000 0.752 99 L CB -0.927 41.263 42.059 0.218 0.000 0.891 99 L HN 0.340 nan 8.230 nan 0.000 0.432 100 T N -1.228 113.503 114.554 0.295 0.000 2.708 100 T HA -0.265 4.086 4.350 0.002 0.000 0.266 100 T C 1.867 176.720 174.700 0.255 0.000 1.037 100 T CA 1.357 63.649 62.100 0.321 0.000 1.146 100 T CB -0.180 68.869 68.868 0.302 0.000 0.865 100 T HN 0.343 nan 8.240 nan 0.000 0.435 101 Q N 0.344 120.237 119.800 0.155 0.000 2.030 101 Q HA -0.097 4.244 4.340 0.002 0.000 0.204 101 Q C 2.740 178.798 176.000 0.096 0.000 0.986 101 Q CA 1.319 57.187 55.803 0.108 0.000 0.843 101 Q CB -0.067 28.695 28.738 0.040 0.000 0.904 101 Q HN 0.353 nan 8.270 nan 0.000 0.420 102 R N 0.146 120.665 120.500 0.032 0.000 2.091 102 R HA -0.131 4.210 4.340 0.002 0.000 0.238 102 R C 2.306 178.732 176.300 0.209 0.000 1.136 102 R CA 1.085 57.185 56.100 0.001 0.000 0.959 102 R CB -0.547 29.596 30.300 -0.263 0.000 0.856 102 R HN 0.342 nan 8.270 nan 0.000 0.437 103 L N -0.414 120.945 121.223 0.226 0.000 2.072 103 L HA -0.131 4.210 4.340 0.002 0.000 0.205 103 L C 2.575 179.543 176.870 0.164 0.000 1.079 103 L CA 1.129 56.117 54.840 0.247 0.000 0.752 103 L CB -0.664 41.467 42.059 0.119 0.000 0.906 103 L HN 0.252 nan 8.230 nan 0.000 0.436 104 H N -0.016 119.155 119.070 0.167 0.000 2.423 104 H HA -0.102 4.454 4.556 0.001 0.000 0.297 104 H C 2.064 177.456 175.328 0.108 0.000 1.075 104 H CA 1.030 57.149 56.048 0.119 0.000 1.342 104 H CB -0.062 29.743 29.762 0.071 0.000 1.395 104 H HN 0.315 nan 8.280 nan 0.000 0.530 105 N N 0.704 119.508 118.700 0.173 0.000 2.091 105 N HA -0.167 4.574 4.740 0.002 0.000 0.193 105 N C 1.693 177.214 175.510 0.018 0.000 1.021 105 N CA 0.993 54.063 53.050 0.033 0.000 0.862 105 N CB -0.667 37.761 38.487 -0.099 0.000 1.018 105 N HN 0.218 nan 8.380 nan 0.000 0.429 106 F N 0.640 120.667 119.950 0.128 0.000 2.365 106 F HA -0.097 4.430 4.527 0.001 0.000 0.300 106 F C 2.493 178.419 175.800 0.211 0.000 1.090 106 F CA 1.316 59.429 58.000 0.190 0.000 1.408 106 F CB -0.796 38.282 39.000 0.130 0.000 1.060 106 F HN 0.139 nan 8.300 nan 0.000 0.534 107 T N -2.494 112.236 114.554 0.294 0.000 3.007 107 T HA -0.143 4.209 4.350 0.002 0.000 0.270 107 T C 1.830 176.621 174.700 0.151 0.000 1.107 107 T CA 0.912 63.139 62.100 0.212 0.000 1.118 107 T CB -0.336 68.636 68.868 0.173 0.000 0.889 107 T HN 0.235 nan 8.240 nan 0.000 0.506 108 K N 1.079 121.552 120.400 0.122 0.000 2.097 108 K HA -0.046 4.275 4.320 0.002 0.000 0.206 108 K C 2.247 178.864 176.600 0.028 0.000 1.049 108 K CA 1.795 58.115 56.287 0.055 0.000 0.933 108 K CB -0.113 32.399 32.500 0.021 0.000 0.717 108 K HN 0.672 nan 8.250 nan 0.000 0.442 109 T N -3.199 111.380 114.554 0.042 0.000 3.040 109 T HA 0.152 4.504 4.350 0.002 0.000 0.266 109 T C -0.067 174.451 174.700 -0.303 0.000 1.005 109 T CA -0.422 61.609 62.100 -0.114 0.000 0.906 109 T CB 0.056 68.821 68.868 -0.171 0.000 1.082 109 T HN -0.099 nan 8.240 nan 0.000 0.531 110 Y N 1.400 121.761 120.300 0.101 0.000 2.409 110 Y HA 0.464 5.015 4.550 0.001 0.000 0.343 110 Y C 0.707 176.652 175.900 0.075 0.000 0.973 110 Y CA -1.423 56.730 58.100 0.087 0.000 1.064 110 Y CB 1.613 40.133 38.460 0.100 0.000 1.207 110 Y HN -0.139 nan 8.280 nan 0.000 0.452 111 D N 1.302 121.820 120.400 0.197 0.000 2.149 111 D HA -0.111 4.530 4.640 0.002 0.000 0.198 111 D C -0.206 176.205 176.300 0.184 0.000 0.990 111 D CA 1.710 55.804 54.000 0.158 0.000 0.839 111 D CB 0.331 41.196 40.800 0.108 0.000 0.948 111 D HN 0.232 nan 8.370 nan 0.000 0.460 112 L N 0.106 121.432 121.223 0.173 0.000 2.470 112 L HA 0.305 4.646 4.340 0.002 0.000 0.268 112 L C -1.440 175.460 176.870 0.050 0.000 0.964 112 L CA -0.685 54.224 54.840 0.116 0.000 0.839 112 L CB 2.429 44.529 42.059 0.068 0.000 1.276 112 L HN -0.354 nan 8.230 nan 0.000 0.403 113 V N 6.581 126.508 119.914 0.021 0.000 2.313 113 V HA 0.456 4.577 4.120 0.002 0.000 0.278 113 V C 0.226 176.250 176.094 -0.117 0.000 1.017 113 V CA -0.367 61.884 62.300 -0.082 0.000 0.823 113 V CB 1.156 32.956 31.823 -0.039 0.000 1.010 113 V HN 0.584 nan 8.190 nan 0.000 0.443 114 I N 5.271 125.725 120.570 -0.193 0.000 2.342 114 I HA 0.371 4.542 4.170 0.002 0.000 0.291 114 I C -0.414 175.549 176.117 -0.257 0.000 1.010 114 I CA -0.472 60.710 61.300 -0.197 0.000 1.308 114 I CB 1.687 39.552 38.000 -0.224 0.000 1.400 114 I HN 0.268 nan 8.210 nan 0.000 0.488 115 V N 6.277 126.043 119.914 -0.246 0.000 2.350 115 V HA 0.213 4.335 4.120 0.002 0.000 0.285 115 V C 0.118 175.923 176.094 -0.483 0.000 1.014 115 V CA -0.704 61.404 62.300 -0.321 0.000 0.831 115 V CB 1.386 33.006 31.823 -0.337 0.000 1.000 115 V HN 0.713 nan 8.190 nan 0.000 0.433 116 E N 3.464 123.530 120.200 -0.223 0.000 2.259 116 E HA 0.486 4.837 4.350 0.002 0.000 0.281 116 E C 0.776 177.203 176.600 -0.288 0.000 1.037 116 E CA -0.083 56.203 56.400 -0.190 0.000 0.854 116 E CB 1.272 31.033 29.700 0.102 0.000 1.051 116 E HN 0.806 nan 8.360 nan 0.000 0.409 117 G N 2.763 111.331 108.800 -0.386 0.000 2.486 117 G HA2 0.449 4.411 3.960 0.002 0.000 0.272 117 G HA3 0.449 4.411 3.960 0.002 0.000 0.272 117 G C -0.825 174.122 174.900 0.077 0.000 1.426 117 G CA 0.052 45.146 45.100 -0.010 0.000 1.058 117 G HN 0.642 nan 8.290 nan 0.000 0.531 118 A N -1.889 121.021 122.820 0.151 0.000 2.374 118 A HA 0.777 5.098 4.320 0.002 0.000 0.305 118 A C 0.737 178.378 177.584 0.094 0.000 1.053 118 A CA 0.681 52.774 52.037 0.093 0.000 0.726 118 A CB 0.848 19.902 19.000 0.090 0.000 1.229 118 A HN 2.555 nan 8.150 nan 0.000 0.431 119 G N 1.616 110.452 108.800 0.060 0.000 2.596 119 G HA2 0.168 4.129 3.960 0.002 0.000 0.295 119 G HA3 0.168 4.129 3.960 0.002 0.000 0.295 119 G C 0.825 175.770 174.900 0.075 0.000 1.240 119 G CA 0.467 45.599 45.100 0.053 0.000 0.985 119 G HN 2.069 nan 8.290 nan 0.000 0.555 120 G N -1.960 106.880 108.800 0.068 0.000 2.583 120 G HA2 0.588 4.549 3.960 0.002 0.000 0.280 120 G HA3 0.588 4.549 3.960 0.002 0.000 0.280 120 G C 1.297 176.243 174.900 0.077 0.000 1.376 120 G CA 0.015 45.158 45.100 0.071 0.000 1.043 120 G HN 0.862 nan 8.290 nan 0.000 0.538 121 L N -0.946 120.304 121.223 0.045 0.000 2.109 121 L HA -0.029 4.313 4.340 0.002 0.000 0.207 121 L C 2.250 179.115 176.870 -0.007 0.000 1.086 121 L CA 0.768 55.611 54.840 0.006 0.000 0.760 121 L CB -0.124 41.910 42.059 -0.043 0.000 0.910 121 L HN 0.399 nan 8.230 nan 0.000 0.437 122 C N -0.681 118.621 119.300 0.003 0.000 2.673 122 C HA 0.186 4.647 4.460 0.002 0.000 0.274 122 C C 1.126 176.122 174.990 0.010 0.000 1.276 122 C CA -0.982 58.036 59.018 0.000 0.000 1.701 122 C CB -0.750 26.993 27.740 0.005 0.000 1.836 122 C HN 0.040 nan 8.230 nan 0.000 0.596 123 V N 4.927 124.856 119.914 0.024 0.000 2.485 123 V HA 0.122 4.243 4.120 0.002 0.000 0.287 123 V C -1.746 174.358 176.094 0.017 0.000 1.022 123 V CA -0.372 61.943 62.300 0.025 0.000 1.067 123 V CB 0.242 32.092 31.823 0.045 0.000 0.967 123 V HN 0.305 nan 8.190 nan 0.000 0.479 124 P HA 0.345 nan 4.420 nan 0.000 0.285 124 P C 0.440 177.716 177.300 -0.040 0.000 1.259 124 P CA -0.150 62.937 63.100 -0.021 0.000 0.794 124 P CB 1.660 33.343 31.700 -0.029 0.000 0.940 125 I N 1.152 121.689 120.570 -0.055 0.000 2.947 125 I HA 0.053 4.224 4.170 0.002 0.000 0.263 125 I C 1.330 177.368 176.117 -0.132 0.000 1.130 125 I CA 0.965 62.203 61.300 -0.102 0.000 1.448 125 I CB 0.064 37.981 38.000 -0.138 0.000 1.222 125 I HN 0.419 nan 8.210 nan 0.000 0.453 126 T N -2.639 111.852 114.554 -0.105 0.000 2.864 126 T HA 0.434 4.785 4.350 0.002 0.000 0.289 126 T C 0.840 175.502 174.700 -0.063 0.000 1.082 126 T CA -0.684 61.359 62.100 -0.096 0.000 1.009 126 T CB 1.621 70.430 68.868 -0.098 0.000 1.234 126 T HN -0.018 nan 8.240 nan 0.000 0.526 127 L N 0.128 121.320 121.223 -0.053 0.000 2.089 127 L HA -0.114 4.227 4.340 0.002 0.000 0.213 127 L C 2.412 179.266 176.870 -0.026 0.000 1.079 127 L CA 1.543 56.361 54.840 -0.036 0.000 0.758 127 L CB -0.385 41.656 42.059 -0.029 0.000 0.891 127 L HN 0.685 nan 8.230 nan 0.000 0.433 128 E N -0.718 119.466 120.200 -0.027 0.000 2.460 128 E HA 0.171 4.522 4.350 0.002 0.000 0.200 128 E C -0.019 176.574 176.600 -0.011 0.000 1.011 128 E CA 0.277 56.668 56.400 -0.015 0.000 0.912 128 E CB 0.638 30.332 29.700 -0.010 0.000 0.953 128 E HN 0.522 nan 8.360 nan 0.000 0.494 129 E N 1.030 121.217 120.200 -0.022 0.000 2.314 129 E HA 0.266 4.617 4.350 0.002 0.000 0.272 129 E C -0.657 175.932 176.600 -0.017 0.000 0.884 129 E CA -0.758 55.633 56.400 -0.015 0.000 0.753 129 E CB 1.577 31.265 29.700 -0.019 0.000 1.213 129 E HN -0.015 nan 8.360 nan 0.000 0.432 130 N N 1.178 119.877 118.700 -0.001 0.000 2.815 130 N HA 0.278 5.019 4.740 0.002 0.000 0.315 130 N C 0.550 176.089 175.510 0.048 0.000 1.320 130 N CA -0.707 52.349 53.050 0.009 0.000 0.846 130 N CB 0.436 38.922 38.487 -0.003 0.000 1.344 130 N HN 0.317 nan 8.380 nan 0.000 0.593 131 M N -0.435 119.208 119.600 0.073 0.000 2.149 131 M HA -0.064 4.417 4.480 0.002 0.000 0.261 131 M C 1.614 177.874 176.300 -0.065 0.000 1.064 131 M CA 1.169 56.556 55.300 0.144 0.000 1.102 131 M CB -1.089 31.628 32.600 0.196 0.000 1.369 131 M HN 0.659 nan 8.290 nan 0.000 0.408 132 L N 1.059 122.206 121.223 -0.125 0.000 2.017 132 L HA -0.190 4.151 4.340 0.002 0.000 0.208 132 L C 1.877 178.620 176.870 -0.212 0.000 1.073 132 L CA 2.001 56.691 54.840 -0.250 0.000 0.745 132 L CB -0.940 40.960 42.059 -0.264 0.000 0.894 132 L HN 0.226 nan 8.230 nan 0.000 0.432 133 D N -0.736 119.606 120.400 -0.097 0.000 2.116 133 D HA -0.271 4.370 4.640 0.002 0.000 0.193 133 D C 2.050 178.379 176.300 0.049 0.000 0.998 133 D CA 1.708 55.695 54.000 -0.022 0.000 0.836 133 D CB -0.371 40.440 40.800 0.018 0.000 0.951 133 D HN 0.390 nan 8.370 nan 0.000 0.449 134 F N 1.962 121.848 119.950 -0.107 0.000 2.069 134 F HA -0.146 4.383 4.527 0.003 0.000 0.298 134 F C 2.277 178.005 175.800 -0.120 0.000 1.113 134 F CA 1.362 59.329 58.000 -0.055 0.000 1.214 134 F CB -0.818 38.196 39.000 0.022 0.000 0.978 134 F HN -0.069 nan 8.300 nan 0.000 0.474 135 A N 0.535 123.046 122.820 -0.515 0.000 1.940 135 A HA -0.147 4.174 4.320 0.002 0.000 0.219 135 A C 2.414 179.821 177.584 -0.295 0.000 1.176 135 A CA 1.825 53.423 52.037 -0.733 0.000 0.631 135 A CB -1.162 17.148 19.000 -1.149 0.000 0.814 135 A HN 0.510 nan 8.150 nan 0.000 0.446 136 L N -0.873 120.240 121.223 -0.183 0.000 2.072 136 L HA -0.152 4.189 4.340 0.002 0.000 0.205 136 L C 2.603 179.472 176.870 -0.001 0.000 1.079 136 L CA 1.783 56.585 54.840 -0.064 0.000 0.752 136 L CB -0.397 41.642 42.059 -0.034 0.000 0.906 136 L HN 0.454 nan 8.230 nan 0.000 0.436 137 K N 0.825 121.245 120.400 0.032 0.000 2.103 137 K HA -0.178 4.143 4.320 0.002 0.000 0.207 137 K C 2.012 178.678 176.600 0.110 0.000 1.048 137 K CA 1.319 57.661 56.287 0.092 0.000 0.930 137 K CB -0.098 32.505 32.500 0.171 0.000 0.716 137 K HN 0.254 nan 8.250 nan 0.000 0.444 138 L N 0.798 122.064 121.223 0.072 0.000 2.549 138 L HA -0.100 4.241 4.340 0.002 0.000 0.229 138 L C 0.885 177.886 176.870 0.218 0.000 1.158 138 L CA 0.469 55.395 54.840 0.144 0.000 0.842 138 L CB -0.142 41.878 42.059 -0.065 0.000 0.952 138 L HN -0.002 nan 8.230 nan 0.000 0.452 139 K N -0.638 119.822 120.400 0.100 0.000 3.016 139 K HA -0.205 4.116 4.320 0.002 0.000 0.262 139 K C 0.442 177.093 176.600 0.084 0.000 1.043 139 K CA 0.596 56.931 56.287 0.080 0.000 0.761 139 K CB -2.526 30.017 32.500 0.072 0.000 1.230 139 K HN 0.580 nan 8.250 nan 0.000 0.485 140 A N 0.226 123.080 122.820 0.057 0.000 2.272 140 A HA 0.617 4.938 4.320 0.002 0.000 0.275 140 A C 0.480 178.104 177.584 0.068 0.000 1.096 140 A CA -0.369 51.706 52.037 0.062 0.000 0.822 140 A CB 0.415 19.460 19.000 0.076 0.000 1.088 140 A HN 0.401 nan 8.150 nan 0.000 0.495 141 K N -0.418 120.029 120.400 0.077 0.000 2.118 141 K HA 0.416 4.737 4.320 0.002 0.000 0.264 141 K C -0.737 176.003 176.600 0.233 0.000 1.000 141 K CA -0.321 56.027 56.287 0.102 0.000 0.929 141 K CB 1.151 33.596 32.500 -0.092 0.000 1.021 141 K HN 0.624 nan 8.250 nan 0.000 0.463 142 M N 3.606 123.415 119.600 0.349 0.000 2.227 142 M HA 0.283 4.764 4.480 0.002 0.000 0.335 142 M C -1.799 174.748 176.300 0.413 0.000 1.053 142 M CA -0.926 54.585 55.300 0.351 0.000 0.973 142 M CB 0.961 33.713 32.600 0.252 0.000 1.623 142 M HN 0.424 nan 8.290 nan 0.000 0.434 143 L N 6.679 128.105 121.223 0.337 0.000 2.316 143 L HA 0.612 4.954 4.340 0.002 0.000 0.280 143 L C -2.023 174.961 176.870 0.190 0.000 1.006 143 L CA -0.409 54.576 54.840 0.243 0.000 0.836 143 L CB 1.268 43.469 42.059 0.236 0.000 1.221 143 L HN 0.860 nan 8.230 nan 0.000 0.418 144 L N 6.074 127.389 121.223 0.155 0.000 2.262 144 L HA 0.518 4.859 4.340 0.002 0.000 0.288 144 L C -0.632 176.275 176.870 0.062 0.000 1.035 144 L CA -0.304 54.602 54.840 0.111 0.000 0.820 144 L CB 0.634 42.752 42.059 0.098 0.000 1.204 144 L HN 0.484 nan 8.230 nan 0.000 0.424 145 I N 3.558 124.145 120.570 0.029 0.000 2.428 145 I HA 0.237 4.409 4.170 0.002 0.000 0.289 145 I C 0.485 176.587 176.117 -0.025 0.000 1.019 145 I CA 0.195 61.479 61.300 -0.027 0.000 1.351 145 I CB 1.298 39.240 38.000 -0.097 0.000 1.412 145 I HN 0.553 nan 8.210 nan 0.000 0.513 146 S N 5.255 120.924 115.700 -0.053 0.000 2.578 146 S HA 0.490 4.961 4.470 0.002 0.000 0.301 146 S C -0.258 174.278 174.600 -0.106 0.000 1.091 146 S CA -0.601 57.539 58.200 -0.101 0.000 1.032 146 S CB 0.769 63.874 63.200 -0.158 0.000 1.064 146 S HN 0.715 nan 8.310 nan 0.000 0.508 147 H N 1.292 120.350 119.070 -0.021 0.000 2.660 147 H HA 0.380 4.938 4.556 0.003 0.000 0.374 147 H C 0.309 175.625 175.328 -0.019 0.000 1.291 147 H CA 0.114 56.146 56.048 -0.027 0.000 1.437 147 H CB 0.263 30.017 29.762 -0.013 0.000 1.509 147 H HN 0.574 nan 8.280 nan 0.000 0.614 148 D N -0.336 120.128 120.400 0.107 0.000 2.501 148 D HA 0.059 4.700 4.640 0.002 0.000 0.226 148 D C -0.622 175.812 176.300 0.224 0.000 1.198 148 D CA -0.524 53.497 54.000 0.036 0.000 0.830 148 D CB -0.549 40.166 40.800 -0.141 0.000 1.014 148 D HN 0.404 nan 8.370 nan 0.000 0.496 149 N N 0.535 119.484 118.700 0.415 0.000 2.485 149 N HA 0.232 4.973 4.740 0.002 0.000 0.280 149 N C -0.137 175.539 175.510 0.276 0.000 1.205 149 N CA -0.818 52.411 53.050 0.298 0.000 0.959 149 N CB 1.175 39.760 38.487 0.164 0.000 1.206 149 N HN 0.044 nan 8.380 nan 0.000 0.545 150 L N 0.890 122.210 121.223 0.163 0.000 2.640 150 L HA 0.112 4.453 4.340 0.002 0.000 0.280 150 L C 1.276 178.234 176.870 0.146 0.000 1.229 150 L CA 1.496 56.404 54.840 0.113 0.000 0.919 150 L CB -0.897 41.196 42.059 0.057 0.000 1.168 150 L HN 0.905 nan 8.230 nan 0.000 0.496 151 G N 2.998 111.876 108.800 0.129 0.000 2.201 151 G HA2 -0.277 3.684 3.960 0.002 0.000 0.212 151 G HA3 -0.277 3.684 3.960 0.002 0.000 0.212 151 G C 0.526 175.525 174.900 0.165 0.000 0.994 151 G CA 0.343 45.525 45.100 0.135 0.000 0.644 151 G HN 1.078 nan 8.290 nan 0.000 0.508 152 L N -0.283 121.018 121.223 0.130 0.000 2.141 152 L HA 0.357 4.698 4.340 0.002 0.000 0.209 152 L C 2.532 179.357 176.870 -0.075 0.000 1.094 152 L CA 1.837 56.589 54.840 -0.147 0.000 0.763 152 L CB -0.734 41.188 42.059 -0.227 0.000 0.908 152 L HN 0.326 nan 8.230 nan 0.000 0.437 153 I N 0.685 121.242 120.570 -0.021 0.000 2.127 153 I HA -0.290 3.881 4.170 0.002 0.000 0.241 153 I C 2.514 178.597 176.117 -0.057 0.000 1.075 153 I CA 1.897 63.176 61.300 -0.035 0.000 1.334 153 I CB -0.662 37.296 38.000 -0.070 0.000 1.040 153 I HN 0.435 nan 8.210 nan 0.000 0.405 154 N N 1.134 119.806 118.700 -0.047 0.000 2.061 154 N HA -0.233 4.509 4.740 0.002 0.000 0.193 154 N C 1.490 176.990 175.510 -0.017 0.000 1.030 154 N CA 1.931 54.959 53.050 -0.036 0.000 0.856 154 N CB -0.145 38.329 38.487 -0.022 0.000 1.023 154 N HN 0.226 nan 8.380 nan 0.000 0.424 155 D N -0.537 119.863 120.400 -0.000 0.000 2.097 155 D HA -0.101 4.540 4.640 0.002 0.000 0.195 155 D C 2.090 178.380 176.300 -0.018 0.000 0.989 155 D CA 0.816 54.824 54.000 0.012 0.000 0.827 155 D CB -0.753 40.078 40.800 0.052 0.000 0.966 155 D HN 0.333 nan 8.370 nan 0.000 0.456 156 C N 0.557 119.823 119.300 -0.058 0.000 2.413 156 C HA -0.084 4.377 4.460 0.002 0.000 0.276 156 C C 2.926 177.887 174.990 -0.047 0.000 1.236 156 C CA 0.316 59.293 59.018 -0.067 0.000 1.735 156 C CB -1.035 26.636 27.740 -0.115 0.000 2.031 156 C HN 0.367 nan 8.230 nan 0.000 0.474 157 L N -0.031 121.157 121.223 -0.057 0.000 2.093 157 L HA -0.139 4.202 4.340 0.002 0.000 0.208 157 L C 2.530 179.447 176.870 0.079 0.000 1.085 157 L CA 1.247 56.085 54.840 -0.003 0.000 0.755 157 L CB -0.694 41.368 42.059 0.005 0.000 0.904 157 L HN 0.412 nan 8.230 nan 0.000 0.435 158 L N -0.168 121.081 121.223 0.045 0.000 2.012 158 L HA -0.266 4.075 4.340 0.002 0.000 0.210 158 L C 2.455 179.393 176.870 0.113 0.000 1.073 158 L CA 1.429 56.310 54.840 0.068 0.000 0.748 158 L CB -0.567 41.509 42.059 0.030 0.000 0.891 158 L HN 0.405 nan 8.230 nan 0.000 0.431 159 N N -0.359 118.376 118.700 0.059 0.000 2.188 159 N HA -0.207 4.535 4.740 0.002 0.000 0.184 159 N C 1.446 176.954 175.510 -0.003 0.000 1.018 159 N CA 1.589 54.653 53.050 0.023 0.000 0.858 159 N CB -0.170 38.318 38.487 0.001 0.000 0.989 159 N HN 0.351 nan 8.380 nan 0.000 0.426 160 D N 0.478 120.914 120.400 0.060 0.000 2.104 160 D HA -0.165 4.476 4.640 0.002 0.000 0.194 160 D C 1.796 178.166 176.300 0.117 0.000 0.994 160 D CA 0.834 54.902 54.000 0.112 0.000 0.830 160 D CB -0.160 40.782 40.800 0.236 0.000 0.959 160 D HN 0.118 nan 8.370 nan 0.000 0.452 161 F N 0.228 120.204 119.950 0.043 0.000 2.134 161 F HA -0.114 4.416 4.527 0.006 0.000 0.299 161 F C 1.952 177.770 175.800 0.031 0.000 1.097 161 F CA 1.017 59.050 58.000 0.054 0.000 1.264 161 F CB -0.452 38.579 39.000 0.051 0.000 1.001 161 F HN 0.084 nan 8.300 nan 0.000 0.479 162 L N 0.149 121.435 121.223 0.104 0.000 2.027 162 L HA -0.143 4.198 4.340 0.002 0.000 0.206 162 L C 2.126 178.963 176.870 -0.055 0.000 1.074 162 L CA 1.768 56.626 54.840 0.030 0.000 0.745 162 L CB -0.953 41.136 42.059 0.049 0.000 0.898 162 L HN 0.217 nan 8.230 nan 0.000 0.433 163 L N -0.053 121.038 121.223 -0.221 0.000 1.994 163 L HA -0.238 4.103 4.340 0.002 0.000 0.208 163 L C 2.653 179.356 176.870 -0.277 0.000 1.071 163 L CA 1.981 56.557 54.840 -0.440 0.000 0.745 163 L CB -0.799 40.582 42.059 -1.129 0.000 0.892 163 L HN 0.386 nan 8.230 nan 0.000 0.431 164 K N -0.494 119.787 120.400 -0.198 0.000 2.281 164 K HA -0.114 4.207 4.320 0.002 0.000 0.203 164 K C 1.687 178.258 176.600 -0.048 0.000 1.046 164 K CA 1.649 57.970 56.287 0.056 0.000 0.938 164 K CB -0.261 32.314 32.500 0.125 0.000 0.737 164 K HN 0.084 nan 8.250 nan 0.000 0.458 165 S N 0.005 115.616 115.700 -0.149 0.000 2.607 165 S HA 0.029 4.500 4.470 0.002 0.000 0.224 165 S C -0.534 173.904 174.600 -0.269 0.000 0.969 165 S CA 0.106 58.170 58.200 -0.226 0.000 0.927 165 S CB -0.210 62.797 63.200 -0.322 0.000 0.772 165 S HN 0.443 nan 8.310 nan 0.000 0.533 166 H N 0.063 119.081 119.070 -0.086 0.000 2.747 166 H HA 0.368 4.925 4.556 0.003 0.000 0.371 166 H C -0.380 174.947 175.328 -0.001 0.000 1.161 166 H CA -0.675 55.344 56.048 -0.048 0.000 1.167 166 H CB 0.779 30.502 29.762 -0.065 0.000 1.732 166 H HN -0.034 nan 8.280 nan 0.000 0.544 167 Q N 2.646 122.519 119.800 0.123 0.000 2.837 167 Q HA 0.252 4.593 4.340 0.002 0.000 0.235 167 Q C -0.881 175.184 176.000 0.108 0.000 1.348 167 Q CA -0.213 55.644 55.803 0.091 0.000 0.990 167 Q CB -0.164 28.606 28.738 0.053 0.000 1.570 167 Q HN 0.365 nan 8.270 nan 0.000 0.575 168 L N -1.914 119.397 121.223 0.146 0.000 2.518 168 L HA 0.641 4.982 4.340 0.002 0.000 0.257 168 L C -1.388 175.634 176.870 0.253 0.000 0.980 168 L CA -1.295 53.639 54.840 0.156 0.000 0.837 168 L CB 2.150 44.278 42.059 0.116 0.000 1.410 168 L HN -0.099 nan 8.230 nan 0.000 0.410 169 D N 1.999 122.536 120.400 0.228 0.000 2.308 169 D HA 0.490 5.131 4.640 0.002 0.000 0.251 169 D C -1.161 175.427 176.300 0.479 0.000 1.127 169 D CA 0.808 54.982 54.000 0.290 0.000 0.876 169 D CB 0.996 41.911 40.800 0.192 0.000 1.176 169 D HN 0.572 nan 8.370 nan 0.000 0.446 170 Y N -1.598 118.890 120.300 0.313 0.000 2.588 170 Y HA 0.674 5.224 4.550 0.000 0.000 0.343 170 Y C -0.927 174.960 175.900 -0.021 0.000 1.065 170 Y CA -1.105 57.135 58.100 0.234 0.000 1.038 170 Y CB 1.157 39.691 38.460 0.123 0.000 1.297 170 Y HN -0.055 nan 8.280 nan 0.000 0.467 171 K N 2.576 122.893 120.400 -0.139 0.000 2.426 171 K HA 0.685 5.006 4.320 0.002 0.000 0.251 171 K C -1.342 175.272 176.600 0.023 0.000 0.941 171 K CA -0.688 55.419 56.287 -0.299 0.000 0.808 171 K CB 2.326 34.408 32.500 -0.696 0.000 1.265 171 K HN 0.774 nan 8.250 nan 0.000 0.432 172 I N 1.958 122.561 120.570 0.056 0.000 2.339 172 I HA 0.579 4.750 4.170 0.002 0.000 0.290 172 I C -0.006 176.134 176.117 0.038 0.000 0.994 172 I CA -0.674 60.676 61.300 0.084 0.000 1.191 172 I CB 1.680 39.747 38.000 0.111 0.000 1.343 172 I HN 0.738 nan 8.210 nan 0.000 0.458 173 A N 7.485 130.336 122.820 0.052 0.000 2.343 173 A HA 0.754 5.076 4.320 0.002 0.000 0.316 173 A C -0.615 176.996 177.584 0.045 0.000 1.104 173 A CA -0.533 51.551 52.037 0.078 0.000 0.768 173 A CB 0.837 19.954 19.000 0.195 0.000 1.213 173 A HN 0.671 nan 8.150 nan 0.000 0.456 174 I N 2.249 122.835 120.570 0.026 0.000 2.371 174 I HA 0.084 4.256 4.170 0.002 0.000 0.290 174 I C 0.419 176.510 176.117 -0.044 0.000 1.028 174 I CA -0.268 61.003 61.300 -0.049 0.000 1.345 174 I CB 0.966 38.904 38.000 -0.103 0.000 1.407 174 I HN 0.690 nan 8.210 nan 0.000 0.501 175 N N 7.516 126.163 118.700 -0.087 0.000 2.508 175 N HA 0.105 4.846 4.740 0.002 0.000 0.253 175 N C -1.085 174.359 175.510 -0.110 0.000 1.145 175 N CA -0.410 52.583 53.050 -0.094 0.000 0.973 175 N CB 0.293 38.699 38.487 -0.136 0.000 1.305 175 N HN 0.365 nan 8.380 nan 0.000 0.506 176 L N 3.913 125.061 121.223 -0.125 0.000 2.260 176 L HA 0.413 4.754 4.340 0.002 0.000 0.289 176 L C -0.314 176.499 176.870 -0.097 0.000 1.057 176 L CA -0.529 54.186 54.840 -0.208 0.000 0.811 176 L CB 0.324 42.178 42.059 -0.340 0.000 1.184 176 L HN 0.259 nan 8.230 nan 0.000 0.429 177 K N 3.924 124.282 120.400 -0.070 0.000 2.382 177 K HA 0.171 4.492 4.320 0.002 0.000 0.275 177 K C 1.181 177.773 176.600 -0.014 0.000 1.009 177 K CA 0.538 56.810 56.287 -0.024 0.000 0.970 177 K CB 0.499 32.996 32.500 -0.006 0.000 0.934 177 K HN 0.845 nan 8.250 nan 0.000 0.479 178 G N 2.582 111.382 108.800 0.000 0.000 2.422 178 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 178 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 178 G C 1.009 175.920 174.900 0.018 0.000 1.146 178 G CA 0.680 45.784 45.100 0.007 0.000 0.769 178 G HN 0.715 nan 8.290 nan 0.000 0.547 179 N N 0.698 119.410 118.700 0.022 0.000 2.449 179 N HA -0.028 4.713 4.740 0.002 0.000 0.191 179 N C 0.473 176.012 175.510 0.050 0.000 1.161 179 N CA -0.159 52.910 53.050 0.031 0.000 0.863 179 N CB -0.473 38.029 38.487 0.025 0.000 0.980 179 N HN 0.123 nan 8.380 nan 0.000 0.458 180 N N 1.124 119.859 118.700 0.059 0.000 2.807 180 N HA 0.024 4.765 4.740 0.002 0.000 0.259 180 N C 0.814 176.421 175.510 0.162 0.000 1.149 180 N CA 0.087 53.196 53.050 0.099 0.000 1.042 180 N CB 0.299 38.838 38.487 0.086 0.000 1.367 180 N HN 0.333 nan 8.380 nan 0.000 0.516 181 T N -0.432 114.211 114.554 0.148 0.000 2.821 181 T HA -0.052 4.299 4.350 0.002 0.000 0.267 181 T C 1.786 176.646 174.700 0.267 0.000 1.046 181 T CA 0.943 63.163 62.100 0.201 0.000 1.139 181 T CB -0.173 68.779 68.868 0.141 0.000 0.871 181 T HN 0.256 nan 8.240 nan 0.000 0.454 182 A N 1.229 124.153 122.820 0.174 0.000 1.933 182 A HA 0.066 4.387 4.320 0.002 0.000 0.218 182 A C 2.017 179.665 177.584 0.107 0.000 1.175 182 A CA 1.523 53.625 52.037 0.108 0.000 0.628 182 A CB -1.274 17.776 19.000 0.083 0.000 0.814 182 A HN 0.574 nan 8.150 nan 0.000 0.444 183 F N 1.702 121.694 119.950 0.070 0.000 2.115 183 F HA -0.337 4.191 4.527 0.001 0.000 0.300 183 F C 2.474 178.313 175.800 0.066 0.000 1.092 183 F CA 2.488 60.528 58.000 0.067 0.000 1.245 183 F CB -0.427 38.623 39.000 0.083 0.000 0.995 183 F HN 0.646 nan 8.300 nan 0.000 0.481 184 H N -1.575 117.452 119.070 -0.072 0.000 2.462 184 H HA -0.030 4.527 4.556 0.002 0.000 0.292 184 H C 2.117 177.325 175.328 -0.200 0.000 1.049 184 H CA 1.412 57.342 56.048 -0.197 0.000 1.334 184 H CB -0.682 29.110 29.762 0.049 0.000 1.404 184 H HN 0.422 nan 8.280 nan 0.000 0.544 185 S N -0.121 115.158 115.700 -0.702 0.000 2.456 185 S HA 0.116 4.587 4.470 0.002 0.000 0.224 185 S C 2.007 176.440 174.600 -0.278 0.000 1.035 185 S CA 0.019 57.917 58.200 -0.504 0.000 0.940 185 S CB 0.134 63.055 63.200 -0.463 0.000 0.799 185 S HN 0.290 nan 8.310 nan 0.000 0.508 186 I N 1.016 121.443 120.570 -0.238 0.000 2.494 186 I HA 0.089 4.260 4.170 0.002 0.000 0.250 186 I C 1.936 177.963 176.117 -0.150 0.000 1.112 186 I CA 0.993 62.206 61.300 -0.145 0.000 1.438 186 I CB -0.939 37.019 38.000 -0.071 0.000 1.111 186 I HN 0.311 nan 8.210 nan 0.000 0.431 187 S N 0.187 115.729 115.700 -0.264 0.000 2.691 187 S HA 0.079 4.550 4.470 0.002 0.000 0.241 187 S C 1.726 176.140 174.600 -0.309 0.000 1.077 187 S CA -0.222 57.846 58.200 -0.220 0.000 0.900 187 S CB -0.243 62.890 63.200 -0.111 0.000 0.805 187 S HN 0.187 nan 8.310 nan 0.000 0.529 188 L N 3.625 124.404 121.223 -0.740 0.000 2.064 188 L HA -0.093 4.248 4.340 0.002 0.000 0.216 188 L C -1.401 175.371 176.870 -0.164 0.000 1.077 188 L CA 2.159 56.694 54.840 -0.509 0.000 0.766 188 L CB -1.438 40.285 42.059 -0.560 0.000 0.890 188 L HN 0.147 nan 8.230 nan 0.000 0.435 189 P HA -0.235 nan 4.420 nan 0.000 0.215 189 P C 1.347 178.661 177.300 0.024 0.000 1.153 189 P CA 1.600 64.677 63.100 -0.038 0.000 0.853 189 P CB -0.261 31.419 31.700 -0.033 0.000 0.788 190 Y N -0.070 120.203 120.300 -0.046 0.000 2.263 190 Y HA -0.122 4.429 4.550 0.002 0.000 0.292 190 Y C 2.053 177.989 175.900 0.060 0.000 1.130 190 Y CA 1.073 59.178 58.100 0.008 0.000 1.179 190 Y CB -0.688 37.768 38.460 -0.007 0.000 0.998 190 Y HN -0.208 nan 8.280 nan 0.000 0.532 191 I N 0.634 121.212 120.570 0.012 0.000 2.179 191 I HA -0.271 3.900 4.170 0.002 0.000 0.242 191 I C 2.182 178.305 176.117 0.010 0.000 1.088 191 I CA 1.545 62.851 61.300 0.010 0.000 1.357 191 I CB -1.266 36.783 38.000 0.081 0.000 1.051 191 I HN 0.351 nan 8.210 nan 0.000 0.409 192 E N 0.872 121.066 120.200 -0.010 0.000 2.049 192 E HA -0.230 4.121 4.350 0.002 0.000 0.198 192 E C 2.421 178.989 176.600 -0.053 0.000 1.007 192 E CA 1.183 57.576 56.400 -0.012 0.000 0.809 192 E CB -0.444 29.249 29.700 -0.012 0.000 0.749 192 E HN 0.459 nan 8.360 nan 0.000 0.450 193 L N 0.110 121.267 121.223 -0.110 0.000 2.012 193 L HA -0.185 4.156 4.340 0.002 0.000 0.210 193 L C 2.582 179.328 176.870 -0.208 0.000 1.073 193 L CA 1.225 55.972 54.840 -0.154 0.000 0.748 193 L CB -0.445 41.516 42.059 -0.164 0.000 0.891 193 L HN 0.065 nan 8.230 nan 0.000 0.431 194 F N 1.169 120.815 119.950 -0.508 0.000 2.161 194 F HA -0.254 4.276 4.527 0.004 0.000 0.300 194 F C 2.299 177.997 175.800 -0.171 0.000 1.089 194 F CA 1.644 59.413 58.000 -0.386 0.000 1.282 194 F CB -0.223 38.521 39.000 -0.428 0.000 1.010 194 F HN 0.135 nan 8.300 nan 0.000 0.485 195 N N -0.076 118.608 118.700 -0.026 0.000 2.244 195 N HA -0.142 4.599 4.740 0.002 0.000 0.183 195 N C 2.027 177.448 175.510 -0.147 0.000 1.016 195 N CA 1.922 54.930 53.050 -0.069 0.000 0.866 195 N CB -1.051 37.457 38.487 0.034 0.000 0.980 195 N HN 0.506 nan 8.380 nan 0.000 0.430 196 T N -2.278 112.198 114.554 -0.129 0.000 2.881 196 T HA -0.072 4.279 4.350 0.002 0.000 0.270 196 T C 1.808 176.422 174.700 -0.144 0.000 1.068 196 T CA 1.605 63.639 62.100 -0.111 0.000 1.131 196 T CB -0.258 68.561 68.868 -0.082 0.000 0.871 196 T HN 0.310 nan 8.240 nan 0.000 0.479 197 R N 0.125 120.491 120.500 -0.224 0.000 2.437 197 R HA 0.588 4.929 4.340 0.002 0.000 0.257 197 R C 1.110 177.227 176.300 -0.304 0.000 0.927 197 R CA 0.364 56.329 56.100 -0.225 0.000 1.078 197 R CB -0.150 30.029 30.300 -0.203 0.000 1.161 197 R HN 0.455 nan 8.270 nan 0.000 0.529 198 S N 0.684 116.144 115.700 -0.400 0.000 2.482 198 S HA 0.291 4.763 4.470 0.002 0.000 0.303 198 S C 0.219 174.694 174.600 -0.208 0.000 1.091 198 S CA -0.310 57.650 58.200 -0.401 0.000 1.057 198 S CB 1.092 63.820 63.200 -0.786 0.000 1.031 198 S HN 0.586 nan 8.310 nan 0.000 0.485 199 N N 3.354 121.975 118.700 -0.133 0.000 2.461 199 N HA 0.049 4.790 4.740 0.002 0.000 0.188 199 N C -0.088 175.371 175.510 -0.085 0.000 1.134 199 N CA 0.227 53.225 53.050 -0.087 0.000 0.878 199 N CB -0.121 38.331 38.487 -0.059 0.000 0.972 199 N HN 0.343 nan 8.380 nan 0.000 0.456 200 N N 1.013 119.661 118.700 -0.086 0.000 2.844 200 N HA 0.282 5.023 4.740 0.002 0.000 0.268 200 N C -2.820 172.685 175.510 -0.008 0.000 1.574 200 N CA -1.800 51.188 53.050 -0.103 0.000 0.838 200 N CB 0.742 39.116 38.487 -0.189 0.000 1.177 200 N HN 0.088 nan 8.380 nan 0.000 0.495 201 P HA 0.123 nan 4.420 nan 0.000 0.269 201 P C 0.168 177.521 177.300 0.088 0.000 1.209 201 P CA 0.081 63.220 63.100 0.065 0.000 0.776 201 P CB 1.259 32.964 31.700 0.007 0.000 0.876 202 I N 2.433 123.107 120.570 0.173 0.000 2.416 202 I HA 0.129 4.300 4.170 0.002 0.000 0.288 202 I C 1.018 177.175 176.117 0.067 0.000 1.051 202 I CA -0.510 60.849 61.300 0.099 0.000 1.375 202 I CB 0.923 38.967 38.000 0.073 0.000 1.407 202 I HN 0.161 nan 8.210 nan 0.000 0.516 203 V N 4.743 124.676 119.914 0.030 0.000 3.193 203 V HA 0.597 4.718 4.120 0.002 0.000 0.320 203 V C -0.297 175.819 176.094 0.036 0.000 1.112 203 V CA -0.906 61.406 62.300 0.019 0.000 1.026 203 V CB 1.925 33.730 31.823 -0.030 0.000 1.128 203 V HN 0.453 nan 8.190 nan 0.000 0.452 204 I N 1.647 122.231 120.570 0.024 0.000 2.312 204 I HA 0.327 4.498 4.170 0.002 0.000 0.290 204 I C 0.739 176.864 176.117 0.014 0.000 1.008 204 I CA -0.055 61.254 61.300 0.015 0.000 1.226 204 I CB 0.952 38.952 38.000 -0.001 0.000 1.371 204 I HN 0.741 nan 8.210 nan 0.000 0.468 205 F N 4.580 124.479 119.950 -0.085 0.000 2.043 205 F HA -0.346 4.182 4.527 0.001 0.000 0.297 205 F C 2.240 177.987 175.800 -0.088 0.000 1.118 205 F CA 2.028 59.980 58.000 -0.080 0.000 1.202 205 F CB 0.065 39.023 39.000 -0.069 0.000 0.965 205 F HN 0.522 nan 8.300 nan 0.000 0.482 206 Q N -0.129 119.689 119.800 0.030 0.000 2.297 206 Q HA -0.188 4.153 4.340 0.002 0.000 0.208 206 Q C 1.577 177.466 176.000 -0.186 0.000 0.981 206 Q CA 1.642 57.401 55.803 -0.072 0.000 0.876 206 Q CB -0.287 28.474 28.738 0.038 0.000 0.921 206 Q HN 0.622 nan 8.270 nan 0.000 0.446 207 Q N -1.507 118.192 119.800 -0.169 0.000 2.198 207 Q HA 0.242 4.583 4.340 0.002 0.000 0.209 207 Q C 0.014 175.893 176.000 -0.201 0.000 0.848 207 Q CA -0.005 55.707 55.803 -0.152 0.000 0.974 207 Q CB 0.994 29.685 28.738 -0.079 0.000 1.115 207 Q HN 0.053 nan 8.270 nan 0.000 0.494 208 S N -0.408 115.103 115.700 -0.315 0.000 2.952 208 S HA 0.212 4.683 4.470 0.002 0.000 0.251 208 S C 1.060 175.406 174.600 -0.424 0.000 1.021 208 S CA -0.261 57.758 58.200 -0.301 0.000 1.067 208 S CB 0.399 63.461 63.200 -0.230 0.000 1.002 208 S HN 0.259 nan 8.310 nan 0.000 0.574 209 L N 1.605 122.480 121.223 -0.579 0.000 1.989 209 L HA -0.200 4.141 4.340 0.002 0.000 0.211 209 L C 3.105 179.626 176.870 -0.582 0.000 1.071 209 L CA 2.049 56.441 54.840 -0.747 0.000 0.749 209 L CB -0.789 40.611 42.059 -1.099 0.000 0.890 209 L HN 0.497 nan 8.230 nan 0.000 0.431 210 K N -0.071 120.040 120.400 -0.482 0.000 2.026 210 K HA -0.133 4.188 4.320 0.002 0.000 0.208 210 K C 1.961 178.531 176.600 -0.050 0.000 1.048 210 K CA 1.939 58.150 56.287 -0.127 0.000 0.929 210 K CB -1.500 30.981 32.500 -0.032 0.000 0.713 210 K HN 0.166 nan 8.250 nan 0.000 0.439 211 V N 1.152 121.010 119.914 -0.092 0.000 2.332 211 V HA -0.224 3.897 4.120 0.002 0.000 0.248 211 V C 2.545 178.641 176.094 0.004 0.000 1.055 211 V CA 1.887 64.161 62.300 -0.043 0.000 1.038 211 V CB -0.383 31.395 31.823 -0.074 0.000 0.651 211 V HN 0.505 nan 8.190 nan 0.000 0.450 212 L N -1.403 119.794 121.223 -0.043 0.000 2.179 212 L HA -0.100 4.241 4.340 0.002 0.000 0.208 212 L C 2.409 179.361 176.870 0.137 0.000 1.096 212 L CA 1.243 56.112 54.840 0.049 0.000 0.779 212 L CB -0.353 41.683 42.059 -0.039 0.000 0.922 212 L HN 0.345 nan 8.230 nan 0.000 0.443 213 M N -0.575 119.070 119.600 0.076 0.000 2.065 213 M HA -0.246 4.235 4.480 0.002 0.000 0.259 213 M C 2.475 178.822 176.300 0.079 0.000 1.069 213 M CA 1.861 57.227 55.300 0.111 0.000 1.110 213 M CB 0.018 32.731 32.600 0.187 0.000 1.328 213 M HN 0.132 nan 8.290 nan 0.000 0.405 214 S N 0.415 116.161 115.700 0.077 0.000 2.359 214 S HA -0.214 4.257 4.470 0.002 0.000 0.223 214 S C 1.522 176.154 174.600 0.053 0.000 1.039 214 S CA 1.873 60.101 58.200 0.048 0.000 1.042 214 S CB -0.719 62.515 63.200 0.055 0.000 0.915 214 S HN 0.633 nan 8.310 nan 0.000 0.439 215 F N 2.505 122.439 119.950 -0.027 0.000 2.091 215 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 215 F C 2.274 178.066 175.800 -0.013 0.000 1.103 215 F CA 1.295 59.285 58.000 -0.017 0.000 1.228 215 F CB -0.868 38.128 39.000 -0.006 0.000 0.984 215 F HN 0.175 nan 8.300 nan 0.000 0.477 216 A N 0.339 123.121 122.820 -0.062 0.000 1.933 216 A HA -0.099 4.222 4.320 0.002 0.000 0.218 216 A C 2.196 179.627 177.584 -0.255 0.000 1.175 216 A CA 1.838 53.779 52.037 -0.159 0.000 0.628 216 A CB -1.041 17.985 19.000 0.043 0.000 0.814 216 A HN 0.514 nan 8.150 nan 0.000 0.444 217 L N -0.827 120.225 121.223 -0.283 0.000 2.567 217 L HA 0.024 4.365 4.340 0.002 0.000 0.225 217 L C 1.303 177.813 176.870 -0.600 0.000 1.119 217 L CA 0.007 54.504 54.840 -0.571 0.000 0.871 217 L CB -0.209 41.651 42.059 -0.330 0.000 1.036 217 L HN 0.227 nan 8.230 nan 0.000 0.459 218 K N 0.851 121.065 120.400 -0.310 0.000 2.440 218 K HA 0.452 4.773 4.320 0.002 0.000 0.270 218 K C 0.204 176.759 176.600 -0.076 0.000 0.980 218 K CA 0.583 56.770 56.287 -0.166 0.000 0.953 218 K CB 0.646 33.081 32.500 -0.110 0.000 0.925 218 K HN 0.389 nan 8.250 nan 0.000 0.497 219 G N 0.000 108.812 108.800 0.020 0.000 5.446 219 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 219 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 219 G CA 0.000 45.157 45.100 0.096 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925