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 3l71_1_P DATA FIRST_RESID 2 DATA SEQUENCE APNIRKSHPL LKMINNSLID LPAPSNISAW WNFGSLLAVC LMTQILTGLL DATA SEQUENCE LAMHYTADTS LAFSSVAHTC RNVQYGWLIR NLHANGASFF FICIFLHIGR DATA SEQUENCE GLYYGSYLYK ETWNTGVILL LTLMATAFVG YVLPWGQMSF WGATVITNLF DATA SEQUENCE SAIPYIGHTL VEWAWGGFSV DNPTLTRFFA LHFLLPFAIA GITIIHLTFL DATA SEQUENCE HESGSNNPLG ISSDSDKIPF HPYYSFKDIL GLTLMLTPFL TLALFSPNLL DATA SEQUENCE GDPENFTPAN PLVTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAASVLI DATA SEQUENCE LFLIPFLHKS KQRTMTFRPL SQTLFWLLVA NLLILTWIGS QPVEHPFIII DATA SEQUENCE GQMASLSYFT ILLILFPTIG TLENKMLNY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.014 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 P HA -0.057 nan 4.420 nan 0.000 0.208 3 P C 0.055 177.362 177.300 0.013 0.000 1.195 3 P CA 1.160 64.267 63.100 0.011 0.000 0.927 3 P CB -0.410 31.297 31.700 0.011 0.000 0.778 4 N N 0.612 119.321 118.700 0.015 0.000 2.499 4 N HA 0.041 4.781 4.740 0.000 0.000 0.281 4 N C 0.888 176.410 175.510 0.020 0.000 1.098 4 N CA -0.423 52.636 53.050 0.015 0.000 0.979 4 N CB 1.343 39.840 38.487 0.016 0.000 1.121 4 N HN -0.060 nan 8.380 nan 0.000 0.466 5 I N 0.441 121.020 120.570 0.015 0.000 3.241 5 I HA -0.096 4.074 4.170 0.000 0.000 0.280 5 I C 2.051 178.189 176.117 0.034 0.000 1.320 5 I CA 0.644 61.957 61.300 0.022 0.000 1.413 5 I CB -1.187 36.808 38.000 -0.009 0.000 1.060 5 I HN 0.667 nan 8.210 nan 0.000 0.500 6 R N 1.378 121.895 120.500 0.028 0.000 2.240 6 R HA -0.032 4.308 4.340 0.000 0.000 0.203 6 R C 1.710 178.038 176.300 0.048 0.000 1.011 6 R CA 0.629 56.750 56.100 0.034 0.000 1.007 6 R CB 0.358 30.672 30.300 0.025 0.000 0.911 6 R HN 0.326 nan 8.270 nan 0.000 0.468 7 K N -0.990 119.437 120.400 0.045 0.000 2.329 7 K HA 0.058 4.378 4.320 0.000 0.000 0.198 7 K C 2.039 178.664 176.600 0.042 0.000 1.085 7 K CA 0.798 57.108 56.287 0.038 0.000 0.961 7 K CB 0.405 32.922 32.500 0.027 0.000 0.971 7 K HN 0.068 nan 8.250 nan 0.000 0.502 8 S N 0.722 116.453 115.700 0.051 0.000 2.338 8 S HA -0.155 4.315 4.470 0.000 0.000 0.218 8 S C 0.989 175.630 174.600 0.067 0.000 1.032 8 S CA 0.540 58.770 58.200 0.050 0.000 0.999 8 S CB -0.831 62.398 63.200 0.049 0.000 0.905 8 S HN 0.339 nan 8.310 nan 0.000 0.439 9 H N 5.643 124.712 119.070 -0.002 0.000 3.173 9 H HA 0.085 4.641 4.556 0.000 0.000 0.311 9 H C -1.518 173.808 175.328 -0.005 0.000 0.972 9 H CA -0.472 55.574 56.048 -0.004 0.000 1.384 9 H CB 0.669 30.428 29.762 -0.005 0.000 1.349 9 H HN 0.121 nan 8.280 nan 0.000 0.582 10 P HA -0.129 nan 4.420 nan 0.000 0.226 10 P C 0.888 178.029 177.300 -0.265 0.000 1.153 10 P CA 1.133 64.049 63.100 -0.306 0.000 0.777 10 P CB 0.565 32.097 31.700 -0.280 0.000 0.794 11 L N -1.518 119.485 121.223 -0.367 0.000 2.435 11 L HA 0.115 4.455 4.340 0.000 0.000 0.195 11 L C 2.742 179.690 176.870 0.130 0.000 1.072 11 L CA 0.280 55.099 54.840 -0.035 0.000 0.833 11 L CB -0.800 41.300 42.059 0.069 0.000 1.081 11 L HN -0.190 nan 8.230 nan 0.000 0.485 12 L N 0.676 122.115 121.223 0.360 0.000 2.043 12 L HA -0.286 4.054 4.340 0.000 0.000 0.212 12 L C 2.657 179.583 176.870 0.094 0.000 1.075 12 L CA 1.522 56.469 54.840 0.179 0.000 0.752 12 L CB -0.619 41.526 42.059 0.143 0.000 0.891 12 L HN 0.334 nan 8.230 nan 0.000 0.432 13 K N 0.433 120.885 120.400 0.088 0.000 2.127 13 K HA -0.243 4.077 4.320 0.000 0.000 0.208 13 K C 2.075 178.688 176.600 0.022 0.000 1.047 13 K CA 1.747 58.058 56.287 0.040 0.000 0.927 13 K CB -0.068 32.442 32.500 0.017 0.000 0.716 13 K HN 0.301 nan 8.250 nan 0.000 0.450 14 M N 0.202 119.813 119.600 0.018 0.000 2.156 14 M HA -0.082 4.398 4.480 0.000 0.000 0.264 14 M C 2.172 178.481 176.300 0.015 0.000 1.067 14 M CA 1.300 56.608 55.300 0.012 0.000 1.131 14 M CB -0.194 32.408 32.600 0.004 0.000 1.368 14 M HN 0.115 nan 8.290 nan 0.000 0.416 15 I N 0.480 121.062 120.570 0.019 0.000 2.394 15 I HA -0.266 3.904 4.170 0.000 0.000 0.251 15 I C 2.147 178.263 176.117 -0.002 0.000 1.136 15 I CA 1.099 62.402 61.300 0.006 0.000 1.425 15 I CB -0.567 37.441 38.000 0.013 0.000 1.079 15 I HN 0.394 nan 8.210 nan 0.000 0.425 16 N N 1.395 120.102 118.700 0.011 0.000 2.173 16 N HA -0.125 4.615 4.740 0.000 0.000 0.184 16 N C 1.294 176.803 175.510 -0.002 0.000 1.025 16 N CA 1.164 54.223 53.050 0.015 0.000 0.852 16 N CB -0.044 38.459 38.487 0.026 0.000 0.998 16 N HN 0.147 nan 8.380 nan 0.000 0.427 17 N N -0.442 118.250 118.700 -0.013 0.000 2.501 17 N HA -0.007 4.733 4.740 0.000 0.000 0.195 17 N C 0.190 175.628 175.510 -0.120 0.000 1.213 17 N CA 0.709 53.731 53.050 -0.047 0.000 0.864 17 N CB 0.232 38.702 38.487 -0.028 0.000 0.999 17 N HN 0.451 nan 8.380 nan 0.000 0.454 18 S N -1.808 113.833 115.700 -0.099 0.000 2.733 18 S HA 0.287 4.757 4.470 0.000 0.000 0.270 18 S C 0.721 175.168 174.600 -0.255 0.000 1.062 18 S CA -0.399 57.724 58.200 -0.129 0.000 1.256 18 S CB 0.289 63.583 63.200 0.157 0.000 1.187 18 S HN 0.115 nan 8.310 nan 0.000 0.666 19 L N 0.336 121.425 121.223 -0.223 0.000 3.664 19 L HA 0.550 4.890 4.340 0.000 0.000 0.341 19 L C 0.441 177.342 176.870 0.052 0.000 1.247 19 L CA 0.216 54.841 54.840 -0.358 0.000 1.133 19 L CB 0.529 42.463 42.059 -0.209 0.000 1.498 19 L HN 0.233 nan 8.230 nan 0.000 0.628 20 I N -1.340 119.301 120.570 0.119 0.000 3.663 20 I HA 0.108 4.278 4.170 0.000 0.000 0.263 20 I C 0.494 176.752 176.117 0.234 0.000 1.104 20 I CA 0.134 61.579 61.300 0.242 0.000 1.426 20 I CB 0.653 38.725 38.000 0.121 0.000 1.771 20 I HN -0.100 nan 8.210 nan 0.000 0.402 21 D N 1.737 122.215 120.400 0.130 0.000 2.328 21 D HA 0.162 4.802 4.640 0.000 0.000 0.221 21 D C 0.306 176.655 176.300 0.082 0.000 1.072 21 D CA 0.021 54.085 54.000 0.107 0.000 0.850 21 D CB 0.225 41.065 40.800 0.066 0.000 0.922 21 D HN -0.002 nan 8.370 nan 0.000 0.516 22 L N 1.399 122.666 121.223 0.073 0.000 2.477 22 L HA 0.268 4.608 4.340 0.000 0.000 0.272 22 L C -2.472 174.448 176.870 0.084 0.000 1.157 22 L CA -1.174 53.666 54.840 0.000 0.000 0.889 22 L CB 0.395 42.385 42.059 -0.115 0.000 1.158 22 L HN -0.248 nan 8.230 nan 0.000 0.473 23 P HA 0.259 nan 4.420 nan 0.000 0.270 23 P C -1.214 176.126 177.300 0.066 0.000 1.242 23 P CA 0.091 63.226 63.100 0.059 0.000 0.768 23 P CB 0.895 32.608 31.700 0.020 0.000 0.820 24 A N 5.778 128.671 122.820 0.122 0.000 2.374 24 A HA 0.721 5.041 4.320 0.000 0.000 0.317 24 A C -2.689 174.928 177.584 0.055 0.000 1.094 24 A CA -2.270 49.819 52.037 0.088 0.000 0.765 24 A CB 0.676 19.775 19.000 0.166 0.000 1.268 24 A HN 0.275 nan 8.150 nan 0.000 0.438 25 P HA 0.048 nan 4.420 nan 0.000 0.265 25 P C 0.955 178.245 177.300 -0.018 0.000 1.193 25 P CA 0.377 63.428 63.100 -0.081 0.000 0.765 25 P CB 0.901 32.480 31.700 -0.201 0.000 0.823 26 S N 1.781 117.458 115.700 -0.040 0.000 2.453 26 S HA -0.122 4.348 4.470 0.000 0.000 0.231 26 S C 1.126 175.689 174.600 -0.061 0.000 1.005 26 S CA 0.788 58.948 58.200 -0.065 0.000 0.949 26 S CB -0.766 62.358 63.200 -0.126 0.000 0.774 26 S HN 0.578 nan 8.310 nan 0.000 0.510 27 N N 2.036 120.680 118.700 -0.094 0.000 2.238 27 N HA 0.110 4.850 4.740 0.000 0.000 0.222 27 N C 0.359 175.747 175.510 -0.205 0.000 1.133 27 N CA -0.469 52.513 53.050 -0.113 0.000 0.854 27 N CB -0.426 38.000 38.487 -0.101 0.000 1.041 27 N HN 0.727 nan 8.380 nan 0.000 0.510 28 I N -0.193 120.207 120.570 -0.282 0.000 2.588 28 I HA 0.217 4.387 4.170 0.000 0.000 0.283 28 I C 0.696 176.704 176.117 -0.182 0.000 1.119 28 I CA -0.751 60.199 61.300 -0.584 0.000 1.419 28 I CB 0.875 38.319 38.000 -0.926 0.000 1.394 28 I HN 0.031 nan 8.210 nan 0.000 0.562 29 S N 4.550 120.212 115.700 -0.064 0.000 2.623 29 S HA 0.572 5.042 4.470 0.000 0.000 0.278 29 S C 1.301 176.025 174.600 0.206 0.000 1.148 29 S CA -0.235 58.055 58.200 0.150 0.000 1.028 29 S CB 1.091 64.447 63.200 0.259 0.000 1.145 29 S HN 0.882 nan 8.310 nan 0.000 0.523 30 A N -0.732 122.102 122.820 0.024 0.000 2.067 30 A HA 0.069 4.389 4.320 0.000 0.000 0.219 30 A C 1.618 179.064 177.584 -0.229 0.000 1.158 30 A CA 0.683 52.615 52.037 -0.175 0.000 0.661 30 A CB -1.203 17.591 19.000 -0.343 0.000 0.801 30 A HN 0.866 nan 8.150 nan 0.000 0.452 31 W N -1.543 119.926 121.300 0.281 0.000 2.611 31 W HA -0.042 4.618 4.660 0.000 0.000 0.251 31 W C 1.618 178.214 176.519 0.127 0.000 1.265 31 W CA -0.262 57.261 57.345 0.296 0.000 1.295 31 W CB -0.129 29.459 29.460 0.214 0.000 1.129 31 W HN 0.454 nan 8.180 nan 0.000 0.630 32 W N 0.098 121.485 121.300 0.146 0.000 3.290 32 W HA 0.040 4.700 4.660 0.000 0.000 0.287 32 W C 0.653 177.182 176.519 0.017 0.000 1.288 32 W CA 0.136 57.541 57.345 0.101 0.000 1.725 32 W CB -0.379 29.079 29.460 -0.003 0.000 1.103 32 W HN -0.062 nan 8.180 nan 0.000 0.670 33 N N -0.179 118.494 118.700 -0.046 0.000 2.422 33 N HA -0.038 4.702 4.740 0.000 0.000 0.181 33 N C 1.088 176.431 175.510 -0.278 0.000 1.080 33 N CA 0.728 53.658 53.050 -0.200 0.000 0.893 33 N CB -0.524 37.733 38.487 -0.384 0.000 0.973 33 N HN -0.063 nan 8.380 nan 0.000 0.456 34 F N -0.050 119.971 119.950 0.119 0.000 2.456 34 F HA 0.200 4.727 4.527 0.000 0.000 0.298 34 F C 2.340 178.089 175.800 -0.086 0.000 1.104 34 F CA 0.367 58.392 58.000 0.041 0.000 1.435 34 F CB -0.791 38.279 39.000 0.117 0.000 1.078 34 F HN 0.037 nan 8.300 nan 0.000 0.546 35 G N -0.033 108.840 108.800 0.121 0.000 2.404 35 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 35 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 35 G C 1.833 176.719 174.900 -0.023 0.000 1.174 35 G CA 1.142 46.215 45.100 -0.044 0.000 0.780 35 G HN 0.425 nan 8.290 nan 0.000 0.537 36 S N 0.619 116.352 115.700 0.055 0.000 2.382 36 S HA 0.031 4.501 4.470 0.000 0.000 0.228 36 S C 2.341 176.944 174.600 0.005 0.000 1.027 36 S CA 0.998 59.231 58.200 0.055 0.000 0.991 36 S CB -0.386 62.892 63.200 0.129 0.000 0.823 36 S HN 0.265 nan 8.310 nan 0.000 0.469 37 L N 0.515 121.739 121.223 0.001 0.000 2.141 37 L HA 0.040 4.380 4.340 0.000 0.000 0.209 37 L C 2.578 179.380 176.870 -0.113 0.000 1.094 37 L CA 0.896 55.744 54.840 0.014 0.000 0.763 37 L CB -0.518 41.582 42.059 0.069 0.000 0.908 37 L HN 0.308 nan 8.230 nan 0.000 0.437 38 L N -0.635 120.467 121.223 -0.202 0.000 2.093 38 L HA -0.180 4.160 4.340 0.000 0.000 0.208 38 L C 2.843 179.479 176.870 -0.390 0.000 1.085 38 L CA 1.105 55.701 54.840 -0.406 0.000 0.755 38 L CB -0.594 41.255 42.059 -0.349 0.000 0.904 38 L HN 0.234 nan 8.230 nan 0.000 0.435 39 A N -0.460 122.243 122.820 -0.195 0.000 1.877 39 A HA -0.155 4.165 4.320 0.000 0.000 0.216 39 A C 2.300 179.808 177.584 -0.128 0.000 1.186 39 A CA 1.783 53.745 52.037 -0.124 0.000 0.620 39 A CB -0.857 18.113 19.000 -0.050 0.000 0.822 39 A HN 0.176 nan 8.150 nan 0.000 0.443 40 V N -1.182 118.673 119.914 -0.097 0.000 2.407 40 V HA -0.290 3.830 4.120 0.000 0.000 0.248 40 V C 2.642 178.669 176.094 -0.112 0.000 1.055 40 V CA 1.847 64.108 62.300 -0.064 0.000 1.049 40 V CB -1.000 30.817 31.823 -0.009 0.000 0.662 40 V HN 0.771 nan 8.190 nan 0.000 0.455 41 C N -0.410 118.757 119.300 -0.223 0.000 2.413 41 C HA -0.152 4.308 4.460 0.000 0.000 0.276 41 C C 2.651 177.395 174.990 -0.409 0.000 1.248 41 C CA 1.474 60.273 59.018 -0.365 0.000 1.742 41 C CB -0.942 26.332 27.740 -0.776 0.000 2.017 41 C HN 0.605 nan 8.230 nan 0.000 0.481 42 L N 0.445 121.410 121.223 -0.430 0.000 2.056 42 L HA -0.053 4.287 4.340 0.000 0.000 0.207 42 L C 2.348 179.207 176.870 -0.019 0.000 1.078 42 L CA 2.053 56.843 54.840 -0.083 0.000 0.749 42 L CB -0.662 41.393 42.059 -0.008 0.000 0.901 42 L HN 0.321 nan 8.230 nan 0.000 0.433 43 M N -1.474 118.101 119.600 -0.042 0.000 2.213 43 M HA -0.178 4.302 4.480 0.000 0.000 0.263 43 M C 1.927 178.229 176.300 0.003 0.000 1.062 43 M CA 2.023 57.318 55.300 -0.008 0.000 1.105 43 M CB -0.548 32.045 32.600 -0.011 0.000 1.385 43 M HN 0.258 nan 8.290 nan 0.000 0.417 44 T N -0.397 114.155 114.554 -0.004 0.000 2.904 44 T HA -0.088 4.262 4.350 0.000 0.000 0.267 44 T C 1.904 176.649 174.700 0.075 0.000 1.059 44 T CA 0.829 62.944 62.100 0.026 0.000 1.137 44 T CB -0.039 68.846 68.868 0.028 0.000 0.879 44 T HN 0.297 nan 8.240 nan 0.000 0.467 45 Q N 0.632 120.483 119.800 0.085 0.000 2.046 45 Q HA 0.110 4.450 4.340 0.000 0.000 0.200 45 Q C 2.414 178.499 176.000 0.141 0.000 0.975 45 Q CA 1.063 56.959 55.803 0.155 0.000 0.836 45 Q CB -0.515 28.301 28.738 0.130 0.000 0.896 45 Q HN 0.517 nan 8.270 nan 0.000 0.428 46 I N 0.390 120.972 120.570 0.019 0.000 2.208 46 I HA -0.294 3.876 4.170 0.000 0.000 0.245 46 I C 2.231 178.323 176.117 -0.041 0.000 1.097 46 I CA 0.617 61.872 61.300 -0.076 0.000 1.363 46 I CB -0.222 37.741 38.000 -0.062 0.000 1.051 46 I HN 0.154 nan 8.210 nan 0.000 0.413 47 L N 0.610 121.837 121.223 0.006 0.000 1.976 47 L HA -0.223 4.117 4.340 0.000 0.000 0.209 47 L C 2.818 179.679 176.870 -0.015 0.000 1.071 47 L CA 2.673 57.514 54.840 0.001 0.000 0.746 47 L CB -1.088 40.975 42.059 0.007 0.000 0.890 47 L HN 0.448 nan 8.230 nan 0.000 0.432 48 T N -3.642 110.928 114.554 0.026 0.000 2.881 48 T HA -0.057 4.293 4.350 0.000 0.000 0.270 48 T C 1.909 176.502 174.700 -0.178 0.000 1.068 48 T CA 0.857 62.960 62.100 0.004 0.000 1.131 48 T CB -1.236 67.716 68.868 0.140 0.000 0.871 48 T HN 0.405 nan 8.240 nan 0.000 0.479 49 G N 1.522 110.178 108.800 -0.240 0.000 2.404 49 G HA2 0.008 3.968 3.960 0.000 0.000 0.215 49 G HA3 0.008 3.968 3.960 0.000 0.000 0.215 49 G C 1.505 176.204 174.900 -0.335 0.000 1.174 49 G CA 0.596 45.379 45.100 -0.530 0.000 0.780 49 G HN 0.510 nan 8.290 nan 0.000 0.537 50 L N -0.025 121.056 121.223 -0.238 0.000 2.017 50 L HA -0.009 4.331 4.340 0.000 0.000 0.208 50 L C 2.916 179.761 176.870 -0.040 0.000 1.073 50 L CA 0.598 55.344 54.840 -0.157 0.000 0.745 50 L CB -0.381 41.640 42.059 -0.063 0.000 0.894 50 L HN 0.168 nan 8.230 nan 0.000 0.432 51 L N -0.583 120.623 121.223 -0.028 0.000 2.079 51 L HA -0.264 4.076 4.340 0.000 0.000 0.210 51 L C 2.445 179.381 176.870 0.110 0.000 1.081 51 L CA 1.288 56.153 54.840 0.042 0.000 0.752 51 L CB -0.330 41.739 42.059 0.018 0.000 0.896 51 L HN 0.324 nan 8.230 nan 0.000 0.433 52 L N -1.053 120.178 121.223 0.013 0.000 2.131 52 L HA -0.076 4.264 4.340 0.000 0.000 0.206 52 L C 2.799 179.767 176.870 0.165 0.000 1.087 52 L CA 0.783 55.661 54.840 0.063 0.000 0.767 52 L CB -0.607 41.393 42.059 -0.097 0.000 0.917 52 L HN 0.184 nan 8.230 nan 0.000 0.441 53 A N -0.011 122.882 122.820 0.122 0.000 2.024 53 A HA -0.205 4.115 4.320 0.000 0.000 0.220 53 A C 2.187 179.946 177.584 0.292 0.000 1.164 53 A CA 1.480 53.700 52.037 0.305 0.000 0.643 53 A CB -0.509 18.648 19.000 0.261 0.000 0.806 53 A HN 0.397 nan 8.150 nan 0.000 0.451 54 M N -1.404 118.288 119.600 0.153 0.000 2.686 54 M HA -0.048 4.432 4.480 0.000 0.000 0.246 54 M C 0.753 176.900 176.300 -0.256 0.000 1.096 54 M CA 1.000 56.279 55.300 -0.035 0.000 1.076 54 M CB -0.185 32.337 32.600 -0.131 0.000 1.504 54 M HN 0.579 nan 8.290 nan 0.000 0.524 55 H N -3.340 115.823 119.070 0.155 0.000 3.398 55 H HA 0.173 4.729 4.556 0.000 0.000 0.260 55 H C -0.570 174.847 175.328 0.148 0.000 1.189 55 H CA -0.390 55.749 56.048 0.152 0.000 1.145 55 H CB 0.554 30.420 29.762 0.174 0.000 1.599 55 H HN 0.183 nan 8.280 nan 0.000 0.615 56 Y N 1.464 121.819 120.300 0.091 0.000 2.307 56 Y HA 0.458 5.008 4.550 0.000 0.000 0.324 56 Y C -0.306 175.498 175.900 -0.159 0.000 1.238 56 Y CA -0.313 57.761 58.100 -0.044 0.000 1.280 56 Y CB 1.214 39.616 38.460 -0.096 0.000 1.248 56 Y HN -0.118 nan 8.280 nan 0.000 0.508 57 T N 4.916 118.820 114.554 -1.083 0.000 2.890 57 T HA 0.549 4.899 4.350 0.000 0.000 0.295 57 T C -0.926 173.028 174.700 -1.244 0.000 0.993 57 T CA -0.508 61.081 62.100 -0.852 0.000 0.979 57 T CB 0.742 69.328 68.868 -0.470 0.000 0.967 57 T HN 0.780 nan 8.240 nan 0.000 0.441 58 A N 3.541 125.806 122.820 -0.925 0.000 2.807 58 A HA 0.582 4.902 4.320 0.000 0.000 0.307 58 A C -0.140 177.201 177.584 -0.405 0.000 1.532 58 A CA -0.168 51.505 52.037 -0.607 0.000 1.215 58 A CB -0.478 18.339 19.000 -0.305 0.000 1.127 58 A HN 0.811 nan 8.150 nan 0.000 0.543 59 D N 0.465 120.597 120.400 -0.448 0.000 2.937 59 D HA 0.305 4.945 4.640 0.000 0.000 0.215 59 D C 1.323 177.351 176.300 -0.452 0.000 1.274 59 D CA 0.319 54.094 54.000 -0.376 0.000 0.869 59 D CB 1.351 41.982 40.800 -0.282 0.000 1.675 59 D HN 0.269 nan 8.370 nan 0.000 0.538 60 T N -0.419 113.808 114.554 -0.545 0.000 2.737 60 T HA -0.229 4.121 4.350 0.000 0.000 0.269 60 T C 1.753 176.287 174.700 -0.277 0.000 1.040 60 T CA 1.685 63.386 62.100 -0.665 0.000 1.142 60 T CB -0.408 68.164 68.868 -0.494 0.000 0.861 60 T HN 0.322 nan 8.240 nan 0.000 0.456 61 S N 0.767 116.350 115.700 -0.196 0.000 2.561 61 S HA 0.239 4.709 4.470 0.000 0.000 0.225 61 S C 1.601 176.150 174.600 -0.085 0.000 0.977 61 S CA 0.250 58.389 58.200 -0.102 0.000 0.926 61 S CB -0.448 62.695 63.200 -0.095 0.000 0.769 61 S HN 0.599 nan 8.310 nan 0.000 0.533 62 L N -0.628 120.510 121.223 -0.141 0.000 3.128 62 L HA 0.473 4.813 4.340 0.000 0.000 0.277 62 L C 2.465 179.249 176.870 -0.144 0.000 1.171 62 L CA 0.449 55.212 54.840 -0.128 0.000 1.008 62 L CB -0.363 41.585 42.059 -0.185 0.000 1.442 62 L HN 0.260 nan 8.230 nan 0.000 0.584 63 A N 1.110 123.815 122.820 -0.191 0.000 1.849 63 A HA -0.298 4.022 4.320 0.000 0.000 0.217 63 A C 2.061 179.712 177.584 0.112 0.000 1.202 63 A CA 2.122 54.079 52.037 -0.132 0.000 0.629 63 A CB -0.938 18.038 19.000 -0.041 0.000 0.834 63 A HN 0.353 nan 8.150 nan 0.000 0.447 64 F N 1.850 121.856 119.950 0.094 0.000 2.063 64 F HA -0.285 4.242 4.527 0.000 0.000 0.298 64 F C 2.891 178.736 175.800 0.074 0.000 1.109 64 F CA 2.725 60.791 58.000 0.111 0.000 1.212 64 F CB -0.338 38.734 39.000 0.120 0.000 0.973 64 F HN 0.332 nan 8.300 nan 0.000 0.480 65 S N -0.652 115.190 115.700 0.238 0.000 2.428 65 S HA -0.163 4.307 4.470 0.000 0.000 0.230 65 S C 2.172 176.807 174.600 0.058 0.000 1.014 65 S CA 0.913 59.195 58.200 0.135 0.000 0.957 65 S CB -1.151 62.144 63.200 0.158 0.000 0.784 65 S HN 0.569 nan 8.310 nan 0.000 0.499 66 S N 1.641 117.352 115.700 0.017 0.000 2.382 66 S HA -0.041 4.429 4.470 0.000 0.000 0.228 66 S C 1.806 176.481 174.600 0.125 0.000 1.027 66 S CA 1.008 59.231 58.200 0.037 0.000 0.991 66 S CB -0.985 62.152 63.200 -0.104 0.000 0.823 66 S HN 0.368 nan 8.310 nan 0.000 0.469 67 V N 2.355 122.308 119.914 0.065 0.000 2.427 67 V HA -0.045 4.075 4.120 0.000 0.000 0.248 67 V C 3.149 179.210 176.094 -0.054 0.000 1.051 67 V CA 1.574 63.884 62.300 0.016 0.000 1.048 67 V CB -1.429 30.346 31.823 -0.081 0.000 0.666 67 V HN 0.682 nan 8.190 nan 0.000 0.456 68 A N -0.564 122.189 122.820 -0.111 0.000 1.898 68 A HA -0.262 4.058 4.320 0.000 0.000 0.216 68 A C 2.257 179.853 177.584 0.020 0.000 1.181 68 A CA 1.768 53.762 52.037 -0.072 0.000 0.620 68 A CB -0.874 18.085 19.000 -0.067 0.000 0.819 68 A HN 0.720 nan 8.150 nan 0.000 0.442 69 H N 0.211 119.272 119.070 -0.016 0.000 2.353 69 H HA -0.117 4.439 4.556 0.000 0.000 0.300 69 H C 1.847 177.167 175.328 -0.014 0.000 1.090 69 H CA 2.080 58.129 56.048 0.001 0.000 1.327 69 H CB -0.328 29.441 29.762 0.012 0.000 1.383 69 H HN 0.401 nan 8.280 nan 0.000 0.508 70 T N 0.331 114.828 114.554 -0.095 0.000 2.720 70 T HA -0.159 4.191 4.350 0.000 0.000 0.268 70 T C 2.475 177.075 174.700 -0.167 0.000 1.037 70 T CA 1.462 63.446 62.100 -0.193 0.000 1.144 70 T CB -0.665 68.183 68.868 -0.034 0.000 0.864 70 T HN 0.477 nan 8.240 nan 0.000 0.444 71 C N 0.999 120.265 119.300 -0.057 0.000 2.457 71 C HA 0.087 4.547 4.460 0.000 0.000 0.278 71 C C 2.871 177.886 174.990 0.041 0.000 1.309 71 C CA 0.278 59.322 59.018 0.044 0.000 1.735 71 C CB -0.890 26.896 27.740 0.077 0.000 1.992 71 C HN 0.519 nan 8.230 nan 0.000 0.493 72 R N 0.691 121.170 120.500 -0.036 0.000 2.127 72 R HA 0.044 4.384 4.340 0.000 0.000 0.217 72 R C 1.489 177.733 176.300 -0.094 0.000 1.074 72 R CA 0.898 56.972 56.100 -0.043 0.000 0.991 72 R CB -0.048 30.240 30.300 -0.019 0.000 0.895 72 R HN 0.585 nan 8.270 nan 0.000 0.450 73 N N -0.475 118.092 118.700 -0.221 0.000 2.516 73 N HA 0.048 4.788 4.740 0.000 0.000 0.197 73 N C 0.117 175.488 175.510 -0.233 0.000 1.064 73 N CA 0.170 53.081 53.050 -0.232 0.000 0.866 73 N CB 0.528 38.838 38.487 -0.296 0.000 1.255 73 N HN -0.140 nan 8.380 nan 0.000 0.447 74 V N 3.718 123.428 119.914 -0.339 0.000 2.655 74 V HA -0.018 4.102 4.120 0.000 0.000 0.300 74 V C 0.480 176.472 176.094 -0.169 0.000 1.044 74 V CA -0.194 61.931 62.300 -0.291 0.000 1.095 74 V CB 0.601 32.106 31.823 -0.529 0.000 0.952 74 V HN 0.179 nan 8.190 nan 0.000 0.485 75 Q N 4.456 124.193 119.800 -0.106 0.000 2.244 75 Q HA 0.081 4.421 4.340 0.000 0.000 0.278 75 Q C 0.093 176.061 176.000 -0.055 0.000 1.093 75 Q CA 0.321 56.056 55.803 -0.113 0.000 0.916 75 Q CB -0.430 28.325 28.738 0.029 0.000 1.159 75 Q HN 0.768 nan 8.270 nan 0.000 0.384 76 Y N -0.135 120.103 120.300 -0.103 0.000 4.409 76 Y HA -0.328 4.222 4.550 0.000 0.000 0.228 76 Y C 1.539 177.166 175.900 -0.455 0.000 1.108 76 Y CA 0.547 58.413 58.100 -0.390 0.000 1.955 76 Y CB -1.821 36.439 38.460 -0.334 0.000 1.615 76 Y HN 0.780 nan 8.280 nan 0.000 0.665 77 G N 0.752 109.444 108.800 -0.180 0.000 2.418 77 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 77 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 77 G C 1.361 176.190 174.900 -0.119 0.000 1.158 77 G CA 1.021 46.024 45.100 -0.161 0.000 0.771 77 G HN 0.798 nan 8.290 nan 0.000 0.545 78 W N 0.748 122.022 121.300 -0.043 0.000 2.342 78 W HA -0.040 4.620 4.660 0.000 0.000 0.297 78 W C 1.783 178.317 176.519 0.025 0.000 1.213 78 W CA 0.850 58.189 57.345 -0.011 0.000 1.251 78 W CB -1.220 28.228 29.460 -0.020 0.000 1.136 78 W HN 0.197 nan 8.180 nan 0.000 0.526 79 L N 1.836 122.345 121.223 -1.189 0.000 2.027 79 L HA -0.105 4.235 4.340 0.000 0.000 0.206 79 L C 2.582 179.221 176.870 -0.385 0.000 1.074 79 L CA 1.926 56.142 54.840 -1.041 0.000 0.745 79 L CB -1.054 40.277 42.059 -1.214 0.000 0.898 79 L HN -0.075 nan 8.230 nan 0.000 0.433 80 I N -0.861 119.535 120.570 -0.290 0.000 2.179 80 I HA -0.258 3.912 4.170 0.000 0.000 0.242 80 I C 2.689 178.797 176.117 -0.016 0.000 1.088 80 I CA 0.994 62.220 61.300 -0.124 0.000 1.357 80 I CB -0.525 37.413 38.000 -0.103 0.000 1.051 80 I HN 0.299 nan 8.210 nan 0.000 0.409 81 R N 1.545 122.042 120.500 -0.006 0.000 2.083 81 R HA -0.168 4.172 4.340 0.000 0.000 0.237 81 R C 1.828 178.207 176.300 0.132 0.000 1.137 81 R CA 1.894 58.037 56.100 0.072 0.000 0.951 81 R CB -0.936 29.404 30.300 0.067 0.000 0.851 81 R HN 0.506 nan 8.270 nan 0.000 0.434 82 N N 0.203 118.974 118.700 0.120 0.000 2.025 82 N HA -0.179 4.561 4.740 0.000 0.000 0.194 82 N C 2.052 177.668 175.510 0.176 0.000 1.044 82 N CA 1.609 54.758 53.050 0.164 0.000 0.851 82 N CB -0.215 38.376 38.487 0.173 0.000 1.036 82 N HN 0.141 nan 8.380 nan 0.000 0.422 83 L N 0.061 121.346 121.223 0.103 0.000 2.043 83 L HA -0.247 4.093 4.340 0.000 0.000 0.212 83 L C 2.493 179.534 176.870 0.284 0.000 1.075 83 L CA 1.350 56.286 54.840 0.159 0.000 0.752 83 L CB -0.655 41.411 42.059 0.011 0.000 0.891 83 L HN 0.329 nan 8.230 nan 0.000 0.432 84 H N -0.197 118.950 119.070 0.127 0.000 2.326 84 H HA -0.103 4.453 4.556 0.000 0.000 0.301 84 H C 2.148 177.574 175.328 0.163 0.000 1.081 84 H CA 1.588 57.713 56.048 0.128 0.000 1.334 84 H CB 0.018 29.827 29.762 0.077 0.000 1.385 84 H HN 0.279 nan 8.280 nan 0.000 0.504 85 A N 0.281 123.221 122.820 0.201 0.000 1.858 85 A HA -0.221 4.099 4.320 0.000 0.000 0.216 85 A C 2.208 179.908 177.584 0.192 0.000 1.190 85 A CA 2.023 54.161 52.037 0.168 0.000 0.617 85 A CB -0.758 18.358 19.000 0.194 0.000 0.827 85 A HN 0.665 nan 8.150 nan 0.000 0.443 86 N N -0.558 118.300 118.700 0.263 0.000 2.396 86 N HA 0.006 4.746 4.740 0.000 0.000 0.180 86 N C 1.693 177.303 175.510 0.167 0.000 1.028 86 N CA 0.700 53.939 53.050 0.316 0.000 0.893 86 N CB -0.190 38.582 38.487 0.475 0.000 0.967 86 N HN 0.494 nan 8.380 nan 0.000 0.440 87 G N 0.526 109.413 108.800 0.144 0.000 2.432 87 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 87 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 87 G C 1.557 176.472 174.900 0.026 0.000 1.135 87 G CA 0.767 45.840 45.100 -0.045 0.000 0.767 87 G HN 0.356 nan 8.290 nan 0.000 0.550 88 A N 0.781 123.621 122.820 0.033 0.000 1.933 88 A HA 0.005 4.325 4.320 0.000 0.000 0.218 88 A C 2.701 180.344 177.584 0.098 0.000 1.175 88 A CA 2.270 54.321 52.037 0.023 0.000 0.628 88 A CB -0.524 18.479 19.000 0.006 0.000 0.814 88 A HN 0.311 nan 8.150 nan 0.000 0.444 89 S N -1.368 114.467 115.700 0.224 0.000 2.357 89 S HA -0.066 4.404 4.470 0.000 0.000 0.221 89 S C 1.645 176.477 174.600 0.386 0.000 1.031 89 S CA 1.170 59.637 58.200 0.444 0.000 0.982 89 S CB -0.499 63.123 63.200 0.703 0.000 0.853 89 S HN 0.604 nan 8.310 nan 0.000 0.458 90 F N 1.593 121.534 119.950 -0.015 0.000 2.126 90 F HA -0.152 4.375 4.527 0.000 0.000 0.299 90 F C 1.849 177.616 175.800 -0.055 0.000 1.096 90 F CA 1.096 59.001 58.000 -0.159 0.000 1.255 90 F CB -0.393 38.210 39.000 -0.662 0.000 0.997 90 F HN 0.153 nan 8.300 nan 0.000 0.479 91 F N -0.073 119.802 119.950 -0.126 0.000 2.069 91 F HA -0.207 4.320 4.527 0.000 0.000 0.298 91 F C 2.118 177.607 175.800 -0.518 0.000 1.113 91 F CA 1.696 59.493 58.000 -0.338 0.000 1.214 91 F CB -1.175 37.578 39.000 -0.412 0.000 0.978 91 F HN -0.032 nan 8.300 nan 0.000 0.474 92 F N -0.173 119.639 119.950 -0.230 0.000 2.186 92 F HA -0.173 4.354 4.527 0.000 0.000 0.299 92 F C 2.419 178.023 175.800 -0.326 0.000 1.090 92 F CA 1.206 58.871 58.000 -0.559 0.000 1.307 92 F CB -0.688 37.770 39.000 -0.904 0.000 1.019 92 F HN -0.091 nan 8.300 nan 0.000 0.489 93 I N -0.860 119.867 120.570 0.262 0.000 2.091 93 I HA -0.400 3.771 4.170 0.000 0.000 0.239 93 I C 2.455 178.531 176.117 -0.068 0.000 1.061 93 I CA 1.353 62.815 61.300 0.270 0.000 1.317 93 I CB -0.692 37.377 38.000 0.116 0.000 1.031 93 I HN 0.209 nan 8.210 nan 0.000 0.401 94 C N 0.379 119.508 119.300 -0.285 0.000 2.403 94 C HA -0.202 4.258 4.460 0.000 0.000 0.277 94 C C 2.754 177.590 174.990 -0.256 0.000 1.248 94 C CA 0.786 59.598 59.018 -0.343 0.000 1.762 94 C CB -0.879 26.638 27.740 -0.372 0.000 2.014 94 C HN 0.500 nan 8.230 nan 0.000 0.486 95 I N -0.527 119.885 120.570 -0.264 0.000 2.439 95 I HA -0.119 4.051 4.170 0.000 0.000 0.251 95 I C 1.917 177.966 176.117 -0.114 0.000 1.139 95 I CA 1.405 62.560 61.300 -0.241 0.000 1.438 95 I CB -0.129 37.608 38.000 -0.438 0.000 1.085 95 I HN 0.173 nan 8.210 nan 0.000 0.427 96 F N 0.491 120.441 119.950 -0.001 0.000 2.206 96 F HA -0.086 4.441 4.527 0.000 0.000 0.298 96 F C 2.153 177.928 175.800 -0.041 0.000 1.090 96 F CA 1.064 59.069 58.000 0.007 0.000 1.323 96 F CB -0.841 38.201 39.000 0.071 0.000 1.028 96 F HN -0.022 nan 8.300 nan 0.000 0.492 97 L N -1.132 120.100 121.223 0.016 0.000 2.141 97 L HA -0.208 4.133 4.340 0.000 0.000 0.209 97 L C 2.461 179.304 176.870 -0.046 0.000 1.094 97 L CA 1.315 56.065 54.840 -0.149 0.000 0.763 97 L CB -0.782 40.826 42.059 -0.752 0.000 0.908 97 L HN 0.166 nan 8.230 nan 0.000 0.437 98 H N 0.585 119.577 119.070 -0.130 0.000 2.321 98 H HA -0.131 4.425 4.556 0.000 0.000 0.300 98 H C 2.194 177.554 175.328 0.054 0.000 1.087 98 H CA 1.840 57.906 56.048 0.031 0.000 1.319 98 H CB 0.004 29.780 29.762 0.025 0.000 1.379 98 H HN 0.144 nan 8.280 nan 0.000 0.501 99 I N -0.206 120.429 120.570 0.108 0.000 2.226 99 I HA -0.201 3.969 4.170 0.000 0.000 0.245 99 I C 2.739 178.950 176.117 0.157 0.000 1.100 99 I CA 1.184 62.541 61.300 0.095 0.000 1.374 99 I CB -0.677 37.399 38.000 0.127 0.000 1.057 99 I HN 0.458 nan 8.210 nan 0.000 0.413 100 G N 0.974 109.848 108.800 0.124 0.000 2.480 100 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 100 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 100 G C 1.784 176.723 174.900 0.065 0.000 1.200 100 G CA 0.672 45.853 45.100 0.134 0.000 0.782 100 G HN 0.179 nan 8.290 nan 0.000 0.554 101 R N 1.293 121.774 120.500 -0.032 0.000 2.113 101 R HA -0.118 4.222 4.340 0.000 0.000 0.244 101 R C 2.638 178.945 176.300 0.012 0.000 1.142 101 R CA 2.286 58.346 56.100 -0.066 0.000 0.953 101 R CB -1.365 28.900 30.300 -0.059 0.000 0.860 101 R HN 0.327 nan 8.270 nan 0.000 0.438 102 G N 0.778 109.585 108.800 0.012 0.000 2.448 102 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 102 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 102 G C 1.450 176.427 174.900 0.127 0.000 1.135 102 G CA 0.541 45.701 45.100 0.099 0.000 0.784 102 G HN 0.370 nan 8.290 nan 0.000 0.543 103 L N -0.733 120.599 121.223 0.183 0.000 2.095 103 L HA 0.199 4.539 4.340 0.000 0.000 0.204 103 L C 2.389 179.224 176.870 -0.058 0.000 1.080 103 L CA 1.325 56.247 54.840 0.136 0.000 0.759 103 L CB -0.742 41.414 42.059 0.160 0.000 0.914 103 L HN 0.298 nan 8.230 nan 0.000 0.439 104 Y N -1.247 118.790 120.300 -0.439 0.000 2.373 104 Y HA -0.187 4.363 4.550 0.000 0.000 0.293 104 Y C 1.031 176.428 175.900 -0.839 0.000 1.129 104 Y CA 1.535 59.051 58.100 -0.973 0.000 1.226 104 Y CB -0.000 37.516 38.460 -1.573 0.000 1.000 104 Y HN 0.296 nan 8.280 nan 0.000 0.549 105 Y N -0.709 119.480 120.300 -0.186 0.000 2.584 105 Y HA 0.324 4.874 4.550 0.000 0.000 0.254 105 Y C 1.497 177.178 175.900 -0.364 0.000 1.177 105 Y CA -0.069 57.925 58.100 -0.176 0.000 1.216 105 Y CB 0.575 39.068 38.460 0.054 0.000 1.172 105 Y HN 0.086 nan 8.280 nan 0.000 0.529 106 G N 0.191 108.695 108.800 -0.493 0.000 2.283 106 G HA2 -0.354 3.606 3.960 0.000 0.000 0.280 106 G HA3 -0.354 3.606 3.960 0.000 0.000 0.280 106 G C 1.072 175.220 174.900 -1.255 0.000 1.029 106 G CA 0.805 45.138 45.100 -1.279 0.000 0.840 106 G HN 0.414 nan 8.290 nan 0.000 0.505 107 S N -0.646 114.608 115.700 -0.744 0.000 2.423 107 S HA -0.099 4.371 4.470 0.000 0.000 0.231 107 S C 1.901 176.218 174.600 -0.472 0.000 1.014 107 S CA 1.644 59.567 58.200 -0.461 0.000 0.965 107 S CB -0.360 62.792 63.200 -0.080 0.000 0.785 107 S HN 0.981 nan 8.310 nan 0.000 0.495 108 Y N 0.860 120.911 120.300 -0.414 0.000 2.716 108 Y HA 0.163 4.713 4.550 0.000 0.000 0.302 108 Y C 1.356 176.964 175.900 -0.487 0.000 1.160 108 Y CA -0.007 57.693 58.100 -0.667 0.000 1.362 108 Y CB -1.081 36.295 38.460 -1.806 0.000 0.988 108 Y HN 0.148 nan 8.280 nan 0.000 0.546 109 L N -0.628 120.201 121.223 -0.656 0.000 2.552 109 L HA -0.062 4.278 4.340 0.000 0.000 0.227 109 L C 0.159 176.921 176.870 -0.180 0.000 1.146 109 L CA 0.285 54.870 54.840 -0.425 0.000 0.858 109 L CB -0.355 41.353 42.059 -0.585 0.000 0.969 109 L HN 0.227 nan 8.230 nan 0.000 0.451 110 Y N 0.783 121.021 120.300 -0.104 0.000 2.736 110 Y HA 0.109 4.659 4.550 0.000 0.000 0.339 110 Y C 1.444 177.357 175.900 0.021 0.000 1.301 110 Y CA -1.033 57.052 58.100 -0.024 0.000 1.676 110 Y CB -0.637 37.830 38.460 0.011 0.000 1.725 110 Y HN 0.011 nan 8.280 nan 0.000 0.466 111 K N 0.487 120.962 120.400 0.124 0.000 2.071 111 K HA -0.308 4.012 4.320 0.000 0.000 0.217 111 K C 1.391 178.026 176.600 0.058 0.000 1.054 111 K CA 2.511 58.848 56.287 0.083 0.000 0.937 111 K CB 0.170 32.674 32.500 0.007 0.000 0.719 111 K HN 0.490 nan 8.250 nan 0.000 0.454 112 E N -0.313 119.800 120.200 -0.145 0.000 2.072 112 E HA -0.104 4.246 4.350 0.000 0.000 0.191 112 E C 2.049 178.466 176.600 -0.305 0.000 0.985 112 E CA 1.554 57.643 56.400 -0.519 0.000 0.801 112 E CB -0.289 28.530 29.700 -1.469 0.000 0.750 112 E HN 0.232 nan 8.360 nan 0.000 0.452 113 T N 0.683 115.191 114.554 -0.077 0.000 2.746 113 T HA -0.187 4.163 4.350 0.000 0.000 0.267 113 T C 1.246 176.074 174.700 0.213 0.000 1.039 113 T CA 1.134 63.271 62.100 0.062 0.000 1.142 113 T CB -0.338 68.549 68.868 0.031 0.000 0.866 113 T HN 0.391 nan 8.240 nan 0.000 0.444 114 W N 2.548 123.898 121.300 0.084 0.000 2.379 114 W HA -0.138 4.522 4.660 0.000 0.000 0.307 114 W C 1.809 178.389 176.519 0.102 0.000 1.200 114 W CA 1.001 58.409 57.345 0.105 0.000 1.297 114 W CB -0.436 29.065 29.460 0.069 0.000 1.140 114 W HN 0.220 nan 8.180 nan 0.000 0.507 115 N N 0.140 118.949 118.700 0.182 0.000 2.120 115 N HA -0.177 4.563 4.740 0.000 0.000 0.188 115 N C 1.828 177.413 175.510 0.125 0.000 1.024 115 N CA 2.898 56.072 53.050 0.207 0.000 0.852 115 N CB -1.054 37.601 38.487 0.281 0.000 1.003 115 N HN 0.261 nan 8.380 nan 0.000 0.424 116 T N -1.870 112.758 114.554 0.123 0.000 2.833 116 T HA -0.056 4.294 4.350 0.000 0.000 0.269 116 T C 2.094 176.790 174.700 -0.006 0.000 1.054 116 T CA 1.372 63.561 62.100 0.147 0.000 1.135 116 T CB -0.857 68.197 68.868 0.310 0.000 0.869 116 T HN 0.193 nan 8.240 nan 0.000 0.466 117 G N 1.101 109.878 108.800 -0.038 0.000 2.422 117 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 117 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 117 G C 1.637 176.307 174.900 -0.383 0.000 1.146 117 G CA 0.933 45.850 45.100 -0.304 0.000 0.769 117 G HN 0.503 nan 8.290 nan 0.000 0.547 118 V N 1.108 120.743 119.914 -0.464 0.000 2.358 118 V HA -0.127 3.993 4.120 0.000 0.000 0.246 118 V C 2.746 178.668 176.094 -0.286 0.000 1.047 118 V CA 1.326 63.301 62.300 -0.541 0.000 1.035 118 V CB -0.373 30.838 31.823 -1.020 0.000 0.658 118 V HN 0.384 nan 8.190 nan 0.000 0.452 119 I N -0.462 120.044 120.570 -0.108 0.000 2.226 119 I HA -0.258 3.912 4.170 0.000 0.000 0.245 119 I C 2.377 178.444 176.117 -0.083 0.000 1.100 119 I CA 1.561 62.859 61.300 -0.003 0.000 1.374 119 I CB -0.278 37.768 38.000 0.077 0.000 1.057 119 I HN 0.273 nan 8.210 nan 0.000 0.413 120 L N -0.044 121.087 121.223 -0.154 0.000 2.042 120 L HA -0.254 4.086 4.340 0.000 0.000 0.210 120 L C 2.589 179.331 176.870 -0.213 0.000 1.076 120 L CA 1.127 55.851 54.840 -0.193 0.000 0.749 120 L CB -0.542 41.348 42.059 -0.282 0.000 0.893 120 L HN 0.312 nan 8.230 nan 0.000 0.432 121 L N -0.242 120.849 121.223 -0.220 0.000 2.017 121 L HA -0.197 4.143 4.340 0.000 0.000 0.208 121 L C 2.293 179.102 176.870 -0.102 0.000 1.073 121 L CA 1.718 56.441 54.840 -0.195 0.000 0.745 121 L CB -0.464 41.497 42.059 -0.164 0.000 0.894 121 L HN 0.097 nan 8.230 nan 0.000 0.432 122 L N -0.982 120.196 121.223 -0.075 0.000 2.046 122 L HA -0.201 4.139 4.340 0.000 0.000 0.208 122 L C 2.369 179.226 176.870 -0.022 0.000 1.077 122 L CA 1.802 56.632 54.840 -0.016 0.000 0.747 122 L CB -1.263 40.802 42.059 0.009 0.000 0.896 122 L HN 0.307 nan 8.230 nan 0.000 0.432 123 T N 0.409 114.928 114.554 -0.058 0.000 2.777 123 T HA -0.182 4.168 4.350 0.000 0.000 0.266 123 T C 1.852 176.488 174.700 -0.106 0.000 1.040 123 T CA 1.290 63.350 62.100 -0.067 0.000 1.141 123 T CB -0.301 68.521 68.868 -0.077 0.000 0.868 123 T HN 0.141 nan 8.240 nan 0.000 0.444 124 L N 0.906 122.004 121.223 -0.207 0.000 2.079 124 L HA -0.044 4.296 4.340 0.000 0.000 0.210 124 L C 2.229 179.028 176.870 -0.120 0.000 1.081 124 L CA 1.755 56.372 54.840 -0.372 0.000 0.752 124 L CB -0.683 40.945 42.059 -0.719 0.000 0.896 124 L HN 0.268 nan 8.230 nan 0.000 0.433 125 M N -0.928 118.729 119.600 0.095 0.000 2.059 125 M HA -0.171 4.309 4.480 0.000 0.000 0.259 125 M C 2.375 178.883 176.300 0.347 0.000 1.072 125 M CA 1.866 57.412 55.300 0.410 0.000 1.117 125 M CB -0.772 32.041 32.600 0.355 0.000 1.320 125 M HN 0.425 nan 8.290 nan 0.000 0.408 126 A N 0.257 123.176 122.820 0.164 0.000 1.892 126 A HA -0.202 4.118 4.320 0.000 0.000 0.218 126 A C 2.211 179.913 177.584 0.196 0.000 1.188 126 A CA 2.552 54.678 52.037 0.147 0.000 0.631 126 A CB -1.371 17.654 19.000 0.041 0.000 0.822 126 A HN 0.521 nan 8.150 nan 0.000 0.447 127 T N 0.289 114.913 114.554 0.118 0.000 2.622 127 T HA -0.083 4.267 4.350 0.000 0.000 0.266 127 T C 2.246 177.106 174.700 0.267 0.000 1.047 127 T CA 2.012 64.198 62.100 0.144 0.000 1.159 127 T CB -0.616 68.231 68.868 -0.035 0.000 0.863 127 T HN 0.660 nan 8.240 nan 0.000 0.422 128 A N 0.811 123.759 122.820 0.214 0.000 1.972 128 A HA -0.042 4.278 4.320 0.000 0.000 0.219 128 A C 2.021 179.783 177.584 0.296 0.000 1.169 128 A CA 1.427 53.594 52.037 0.218 0.000 0.635 128 A CB -0.944 18.151 19.000 0.158 0.000 0.810 128 A HN 0.479 nan 8.150 nan 0.000 0.446 129 F N 1.229 121.336 119.950 0.261 0.000 2.051 129 F HA -0.190 4.337 4.527 0.000 0.000 0.296 129 F C 2.380 178.301 175.800 0.201 0.000 1.122 129 F CA 2.356 60.528 58.000 0.286 0.000 1.201 129 F CB -0.511 38.634 39.000 0.243 0.000 0.978 129 F HN 0.130 nan 8.300 nan 0.000 0.472 130 V N -0.734 119.198 119.914 0.030 0.000 2.515 130 V HA 0.008 4.128 4.120 0.000 0.000 0.250 130 V C 2.402 178.433 176.094 -0.105 0.000 1.058 130 V CA 1.775 63.987 62.300 -0.147 0.000 1.064 130 V CB -1.947 29.727 31.823 -0.247 0.000 0.675 130 V HN 0.402 nan 8.190 nan 0.000 0.461 131 G N -1.068 107.555 108.800 -0.295 0.000 2.422 131 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 131 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 131 G C 1.492 176.231 174.900 -0.269 0.000 1.146 131 G CA 1.107 45.668 45.100 -0.898 0.000 0.769 131 G HN 0.609 nan 8.290 nan 0.000 0.547 132 Y N 1.231 121.425 120.300 -0.177 0.000 2.315 132 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 132 Y C 2.761 178.636 175.900 -0.042 0.000 1.154 132 Y CA 1.105 59.151 58.100 -0.089 0.000 1.229 132 Y CB -0.004 38.413 38.460 -0.071 0.000 0.980 132 Y HN 0.064 nan 8.280 nan 0.000 0.540 133 V N -0.062 119.849 119.914 -0.006 0.000 2.453 133 V HA -0.297 3.823 4.120 0.000 0.000 0.247 133 V C 2.398 178.602 176.094 0.183 0.000 1.048 133 V CA 1.555 63.910 62.300 0.092 0.000 1.049 133 V CB -0.789 31.202 31.823 0.281 0.000 0.672 133 V HN 0.396 nan 8.190 nan 0.000 0.457 134 L N 0.871 122.154 121.223 0.100 0.000 2.034 134 L HA -0.188 4.152 4.340 0.000 0.000 0.217 134 L C 0.214 177.193 176.870 0.182 0.000 1.077 134 L CA 2.054 56.951 54.840 0.094 0.000 0.769 134 L CB -2.245 39.679 42.059 -0.224 0.000 0.890 134 L HN 0.397 nan 8.230 nan 0.000 0.435 135 P HA -0.256 nan 4.420 nan 0.000 0.226 135 P C 0.419 177.905 177.300 0.310 0.000 1.153 135 P CA 0.801 63.956 63.100 0.093 0.000 0.777 135 P CB -0.157 31.478 31.700 -0.110 0.000 0.794 136 W N 0.354 121.678 121.300 0.040 0.000 5.721 136 W HA -0.143 4.517 4.660 0.000 0.000 0.406 136 W C -0.184 176.435 176.519 0.167 0.000 1.576 136 W CA 0.187 57.588 57.345 0.092 0.000 0.977 136 W CB -1.407 28.116 29.460 0.105 0.000 2.771 136 W HN -0.031 nan 8.180 nan 0.000 1.435 137 G N 0.672 109.527 108.800 0.091 0.000 2.568 137 G HA2 0.222 4.182 3.960 0.000 0.000 0.293 137 G HA3 0.222 4.182 3.960 0.000 0.000 0.293 137 G C 0.519 175.388 174.900 -0.051 0.000 1.347 137 G CA 0.014 45.169 45.100 0.092 0.000 1.039 137 G HN 0.191 nan 8.290 nan 0.000 0.523 138 Q N -1.202 118.627 119.800 0.048 0.000 2.050 138 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 138 Q C 2.459 178.634 176.000 0.291 0.000 0.980 138 Q CA 1.238 57.148 55.803 0.179 0.000 0.840 138 Q CB -0.271 28.581 28.738 0.191 0.000 0.898 138 Q HN 0.478 nan 8.270 nan 0.000 0.424 139 M N 0.089 119.814 119.600 0.208 0.000 2.319 139 M HA -0.028 4.452 4.480 0.000 0.000 0.265 139 M C 1.928 178.367 176.300 0.231 0.000 1.068 139 M CA 0.942 56.405 55.300 0.271 0.000 1.118 139 M CB -0.114 32.676 32.600 0.317 0.000 1.395 139 M HN -0.031 nan 8.290 nan 0.000 0.435 140 S N -0.080 115.623 115.700 0.005 0.000 2.351 140 S HA -0.155 4.315 4.470 0.000 0.000 0.220 140 S C 1.717 176.242 174.600 -0.126 0.000 1.035 140 S CA 1.683 59.805 58.200 -0.131 0.000 1.031 140 S CB -0.736 62.339 63.200 -0.208 0.000 0.928 140 S HN 0.618 nan 8.310 nan 0.000 0.433 141 F N 0.682 120.351 119.950 -0.468 0.000 2.113 141 F HA -0.044 4.483 4.527 0.000 0.000 0.297 141 F C 1.817 177.300 175.800 -0.529 0.000 1.103 141 F CA 1.123 58.676 58.000 -0.745 0.000 1.248 141 F CB -0.451 37.852 39.000 -1.161 0.000 0.999 141 F HN 0.210 nan 8.300 nan 0.000 0.475 142 W N 0.416 121.617 121.300 -0.164 0.000 2.418 142 W HA 0.061 4.721 4.660 0.000 0.000 0.292 142 W C 2.667 179.129 176.519 -0.095 0.000 1.213 142 W CA 1.211 58.467 57.345 -0.149 0.000 1.283 142 W CB -1.086 28.390 29.460 0.027 0.000 1.119 142 W HN 0.112 nan 8.180 nan 0.000 0.542 143 G N 0.349 109.247 108.800 0.164 0.000 2.421 143 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 143 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 143 G C 1.675 176.680 174.900 0.175 0.000 1.171 143 G CA 1.497 46.703 45.100 0.176 0.000 0.775 143 G HN 0.285 nan 8.290 nan 0.000 0.543 144 A N 0.328 123.167 122.820 0.032 0.000 1.883 144 A HA -0.073 4.247 4.320 0.000 0.000 0.217 144 A C 2.544 180.197 177.584 0.115 0.000 1.186 144 A CA 2.646 54.741 52.037 0.097 0.000 0.624 144 A CB -1.103 17.844 19.000 -0.089 0.000 0.822 144 A HN 0.319 nan 8.150 nan 0.000 0.444 145 T N -0.450 113.970 114.554 -0.223 0.000 2.674 145 T HA -0.123 4.227 4.350 0.000 0.000 0.265 145 T C 1.900 176.678 174.700 0.129 0.000 1.039 145 T CA 1.570 63.560 62.100 -0.182 0.000 1.150 145 T CB -0.551 67.951 68.868 -0.609 0.000 0.864 145 T HN 0.146 nan 8.240 nan 0.000 0.427 146 V N 2.028 122.041 119.914 0.164 0.000 2.220 146 V HA -0.171 3.949 4.120 0.000 0.000 0.246 146 V C 2.557 178.751 176.094 0.166 0.000 1.049 146 V CA 1.500 63.919 62.300 0.198 0.000 1.003 146 V CB -0.612 31.345 31.823 0.225 0.000 0.634 146 V HN 0.416 nan 8.190 nan 0.000 0.444 147 I N 1.147 121.834 120.570 0.196 0.000 2.163 147 I HA -0.235 3.935 4.170 0.000 0.000 0.243 147 I C 2.799 178.992 176.117 0.125 0.000 1.085 147 I CA 2.532 63.905 61.300 0.123 0.000 1.347 147 I CB -1.960 36.144 38.000 0.173 0.000 1.044 147 I HN 0.590 nan 8.210 nan 0.000 0.408 148 T N -1.437 113.323 114.554 0.343 0.000 2.915 148 T HA -0.115 4.235 4.350 0.000 0.000 0.269 148 T C 1.689 176.511 174.700 0.204 0.000 1.071 148 T CA 1.080 63.411 62.100 0.385 0.000 1.132 148 T CB -0.452 68.734 68.868 0.530 0.000 0.878 148 T HN 0.223 nan 8.240 nan 0.000 0.479 149 N N 1.131 119.963 118.700 0.220 0.000 2.396 149 N HA 0.099 4.839 4.740 0.000 0.000 0.180 149 N C 1.848 177.335 175.510 -0.037 0.000 1.028 149 N CA 0.578 53.721 53.050 0.155 0.000 0.893 149 N CB -0.296 38.342 38.487 0.252 0.000 0.967 149 N HN 0.460 nan 8.380 nan 0.000 0.440 150 L N -0.355 120.750 121.223 -0.196 0.000 2.081 150 L HA -0.173 4.167 4.340 0.000 0.000 0.212 150 L C 1.654 178.253 176.870 -0.451 0.000 1.080 150 L CA 1.272 55.875 54.840 -0.396 0.000 0.754 150 L CB -0.627 41.037 42.059 -0.657 0.000 0.893 150 L HN 0.105 nan 8.230 nan 0.000 0.433 151 F N -0.014 119.889 119.950 -0.078 0.000 2.604 151 F HA -0.119 4.408 4.527 0.000 0.000 0.298 151 F C 2.644 178.351 175.800 -0.155 0.000 1.131 151 F CA 0.759 58.694 58.000 -0.109 0.000 1.457 151 F CB -0.540 38.396 39.000 -0.107 0.000 1.095 151 F HN 0.136 nan 8.300 nan 0.000 0.574 152 S N -0.026 115.618 115.700 -0.093 0.000 2.547 152 S HA -0.003 4.467 4.470 0.000 0.000 0.235 152 S C 1.905 176.342 174.600 -0.273 0.000 0.980 152 S CA 0.520 58.547 58.200 -0.287 0.000 0.941 152 S CB -0.438 62.513 63.200 -0.415 0.000 0.763 152 S HN 0.288 nan 8.310 nan 0.000 0.532 153 A N 1.080 123.816 122.820 -0.140 0.000 2.169 153 A HA 0.400 4.720 4.320 0.000 0.000 0.212 153 A C 0.848 178.389 177.584 -0.072 0.000 1.153 153 A CA -0.148 51.829 52.037 -0.100 0.000 0.756 153 A CB -0.436 18.506 19.000 -0.096 0.000 0.813 153 A HN 0.578 nan 8.150 nan 0.000 0.471 154 I N 1.744 122.287 120.570 -0.046 0.000 2.517 154 I HA 0.095 4.265 4.170 0.000 0.000 0.285 154 I C -2.284 173.790 176.117 -0.071 0.000 1.106 154 I CA -1.770 59.506 61.300 -0.039 0.000 1.402 154 I CB 0.884 38.891 38.000 0.011 0.000 1.399 154 I HN 0.040 nan 8.210 nan 0.000 0.535 155 P HA -0.004 nan 4.420 nan 0.000 0.264 155 P C -0.259 176.961 177.300 -0.133 0.000 1.183 155 P CA 0.610 63.583 63.100 -0.212 0.000 0.763 155 P CB 0.246 31.659 31.700 -0.478 0.000 0.807 156 Y N 0.392 120.702 120.300 0.017 0.000 2.817 156 Y HA -0.357 4.193 4.550 0.000 0.000 0.471 156 Y C 1.647 177.562 175.900 0.024 0.000 1.168 156 Y CA 0.515 58.630 58.100 0.024 0.000 2.677 156 Y CB -1.725 36.741 38.460 0.011 0.000 1.163 156 Y HN 0.330 nan 8.280 nan 0.000 0.613 157 I N 1.611 122.302 120.570 0.200 0.000 3.493 157 I HA 0.181 4.351 4.170 0.000 0.000 0.311 157 I C 1.497 177.646 176.117 0.053 0.000 1.210 157 I CA 1.004 62.359 61.300 0.093 0.000 1.210 157 I CB -0.783 37.243 38.000 0.043 0.000 0.993 157 I HN 0.422 nan 8.210 nan 0.000 0.539 158 G N 1.362 110.191 108.800 0.050 0.000 2.616 158 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 158 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 158 G C 1.374 176.227 174.900 -0.079 0.000 1.284 158 G CA 0.527 45.597 45.100 -0.049 0.000 0.823 158 G HN 0.524 nan 8.290 nan 0.000 0.569 159 H N 0.550 119.663 119.070 0.072 0.000 2.457 159 H HA -0.054 4.502 4.556 0.000 0.000 0.297 159 H C 2.852 178.225 175.328 0.076 0.000 1.092 159 H CA 1.628 57.719 56.048 0.072 0.000 1.309 159 H CB -0.389 29.440 29.762 0.111 0.000 1.382 159 H HN 0.262 nan 8.280 nan 0.000 0.535 160 T N 1.786 116.447 114.554 0.178 0.000 2.639 160 T HA -0.133 4.217 4.350 0.000 0.000 0.261 160 T C 2.250 177.031 174.700 0.134 0.000 1.053 160 T CA 1.115 63.303 62.100 0.147 0.000 1.158 160 T CB -0.598 68.326 68.868 0.095 0.000 0.863 160 T HN 0.159 nan 8.240 nan 0.000 0.413 161 L N 1.582 122.850 121.223 0.075 0.000 2.043 161 L HA -0.094 4.246 4.340 0.000 0.000 0.212 161 L C 2.343 179.267 176.870 0.090 0.000 1.075 161 L CA 1.601 56.495 54.840 0.090 0.000 0.752 161 L CB -0.789 41.277 42.059 0.011 0.000 0.891 161 L HN 0.098 nan 8.230 nan 0.000 0.432 162 V N -0.175 119.703 119.914 -0.060 0.000 2.307 162 V HA -0.235 3.885 4.120 0.000 0.000 0.245 162 V C 2.516 178.355 176.094 -0.424 0.000 1.045 162 V CA 2.060 64.143 62.300 -0.361 0.000 1.024 162 V CB -0.708 30.796 31.823 -0.533 0.000 0.651 162 V HN 0.501 nan 8.190 nan 0.000 0.449 163 E N -1.258 118.893 120.200 -0.081 0.000 2.204 163 E HA -0.257 4.093 4.350 0.000 0.000 0.194 163 E C 1.904 178.614 176.600 0.183 0.000 0.989 163 E CA 1.384 57.888 56.400 0.173 0.000 0.824 163 E CB -0.165 29.709 29.700 0.291 0.000 0.756 163 E HN 0.781 nan 8.360 nan 0.000 0.477 164 W N 1.601 122.907 121.300 0.009 0.000 2.407 164 W HA -0.089 4.571 4.660 0.000 0.000 0.305 164 W C 2.409 178.956 176.519 0.048 0.000 1.196 164 W CA 1.824 59.184 57.345 0.025 0.000 1.311 164 W CB -0.466 28.999 29.460 0.008 0.000 1.135 164 W HN -0.013 nan 8.180 nan 0.000 0.514 165 A N -0.224 122.580 122.820 -0.027 0.000 1.908 165 A HA -0.223 4.097 4.320 0.000 0.000 0.218 165 A C 1.799 179.397 177.584 0.024 0.000 1.181 165 A CA 1.733 53.704 52.037 -0.110 0.000 0.627 165 A CB -1.567 17.436 19.000 0.005 0.000 0.818 165 A HN 0.508 nan 8.150 nan 0.000 0.445 166 W N -1.256 120.032 121.300 -0.021 0.000 2.436 166 W HA 0.216 4.876 4.660 0.000 0.000 0.284 166 W C 1.772 178.209 176.519 -0.137 0.000 1.225 166 W CA 1.042 58.351 57.345 -0.060 0.000 1.271 166 W CB -1.157 28.297 29.460 -0.011 0.000 1.114 166 W HN 0.674 nan 8.180 nan 0.000 0.559 167 G N 0.326 109.157 108.800 0.052 0.000 2.160 167 G HA2 0.043 4.003 3.960 0.000 0.000 0.244 167 G HA3 0.043 4.003 3.960 0.000 0.000 0.244 167 G C 0.441 175.281 174.900 -0.100 0.000 1.022 167 G CA 0.458 45.511 45.100 -0.079 0.000 0.741 167 G HN 0.726 nan 8.290 nan 0.000 0.508 168 G N -1.905 106.845 108.800 -0.082 0.000 2.441 168 G HA2 0.509 4.469 3.960 0.000 0.000 0.225 168 G HA3 0.509 4.469 3.960 0.000 0.000 0.225 168 G C 0.102 174.829 174.900 -0.288 0.000 1.200 168 G CA 0.098 44.975 45.100 -0.372 0.000 0.947 168 G HN 0.441 nan 8.290 nan 0.000 0.484 169 F N 1.797 121.836 119.950 0.149 0.000 2.721 169 F HA 0.463 4.990 4.527 0.000 0.000 0.301 169 F C 1.325 177.056 175.800 -0.115 0.000 1.096 169 F CA 0.525 58.623 58.000 0.165 0.000 1.308 169 F CB 0.859 39.914 39.000 0.092 0.000 1.086 169 F HN 0.563 nan 8.300 nan 0.000 0.587 170 S N -1.717 113.770 115.700 -0.355 0.000 2.661 170 S HA 0.441 4.911 4.470 0.000 0.000 0.268 170 S C -1.041 172.927 174.600 -1.054 0.000 1.162 170 S CA -1.077 56.520 58.200 -1.005 0.000 0.817 170 S CB 1.346 64.312 63.200 -0.391 0.000 1.141 170 S HN -0.269 nan 8.310 nan 0.000 0.477 171 V N 2.249 121.557 119.914 -1.011 0.000 2.421 171 V HA 0.398 4.518 4.120 0.000 0.000 0.271 171 V C -0.085 176.020 176.094 0.018 0.000 1.031 171 V CA 0.777 62.763 62.300 -0.524 0.000 1.032 171 V CB 0.053 31.564 31.823 -0.520 0.000 1.009 171 V HN 0.863 nan 8.190 nan 0.000 0.477 172 D N 3.133 123.527 120.400 -0.010 0.000 2.958 172 D HA 0.196 4.836 4.640 0.000 0.000 0.306 172 D C 1.024 177.263 176.300 -0.101 0.000 1.226 172 D CA -0.698 53.333 54.000 0.052 0.000 1.032 172 D CB 1.401 42.182 40.800 -0.032 0.000 1.400 172 D HN 0.249 nan 8.370 nan 0.000 0.587 173 N N -0.006 118.589 118.700 -0.174 0.000 2.094 173 N HA -0.074 4.666 4.740 0.000 0.000 0.191 173 N C -1.338 174.047 175.510 -0.208 0.000 1.023 173 N CA 1.825 54.711 53.050 -0.274 0.000 0.857 173 N CB -0.405 37.950 38.487 -0.221 0.000 1.013 173 N HN 0.228 nan 8.380 nan 0.000 0.426 174 P HA -0.009 nan 4.420 nan 0.000 0.230 174 P C 0.544 177.782 177.300 -0.103 0.000 1.158 174 P CA 1.132 64.167 63.100 -0.108 0.000 0.769 174 P CB 0.078 31.723 31.700 -0.092 0.000 0.807 175 T N 0.320 114.783 114.554 -0.151 0.000 2.852 175 T HA -0.044 4.306 4.350 0.000 0.000 0.256 175 T C 1.755 176.273 174.700 -0.304 0.000 1.038 175 T CA 0.435 62.390 62.100 -0.241 0.000 1.141 175 T CB -0.876 67.811 68.868 -0.302 0.000 0.869 175 T HN -0.014 nan 8.240 nan 0.000 0.439 176 L N 2.293 123.343 121.223 -0.289 0.000 1.990 176 L HA -0.174 4.166 4.340 0.000 0.000 0.213 176 L C 2.710 179.593 176.870 0.021 0.000 1.072 176 L CA 2.553 57.266 54.840 -0.211 0.000 0.755 176 L CB -1.473 40.273 42.059 -0.523 0.000 0.889 176 L HN 0.477 nan 8.230 nan 0.000 0.432 177 T N -1.569 112.973 114.554 -0.020 0.000 2.720 177 T HA -0.272 4.078 4.350 0.000 0.000 0.268 177 T C 1.902 176.726 174.700 0.208 0.000 1.037 177 T CA 1.459 63.619 62.100 0.099 0.000 1.144 177 T CB -0.744 68.135 68.868 0.019 0.000 0.864 177 T HN 0.643 nan 8.240 nan 0.000 0.444 178 R N -0.280 120.320 120.500 0.166 0.000 2.148 178 R HA 0.074 4.414 4.340 0.000 0.000 0.223 178 R C 1.923 178.461 176.300 0.398 0.000 1.088 178 R CA 0.885 57.118 56.100 0.221 0.000 0.985 178 R CB -0.755 29.635 30.300 0.151 0.000 0.880 178 R HN 0.300 nan 8.270 nan 0.000 0.451 179 F N 0.921 120.963 119.950 0.154 0.000 2.234 179 F HA 0.007 4.534 4.527 0.000 0.000 0.299 179 F C 2.035 177.996 175.800 0.268 0.000 1.087 179 F CA 0.163 58.275 58.000 0.187 0.000 1.340 179 F CB -0.713 38.389 39.000 0.169 0.000 1.031 179 F HN -0.044 nan 8.300 nan 0.000 0.500 180 F N 0.338 120.490 119.950 0.336 0.000 2.146 180 F HA -0.120 4.407 4.527 0.000 0.000 0.298 180 F C 2.344 178.327 175.800 0.305 0.000 1.096 180 F CA 1.353 59.539 58.000 0.310 0.000 1.275 180 F CB -0.261 38.931 39.000 0.320 0.000 1.008 180 F HN -0.085 nan 8.300 nan 0.000 0.480 181 A N 0.822 123.749 122.820 0.177 0.000 1.883 181 A HA -0.180 4.140 4.320 0.000 0.000 0.217 181 A C 2.222 179.829 177.584 0.038 0.000 1.186 181 A CA 1.805 53.846 52.037 0.007 0.000 0.624 181 A CB -1.223 17.812 19.000 0.059 0.000 0.822 181 A HN 0.521 nan 8.150 nan 0.000 0.444 182 L N -1.698 119.586 121.223 0.103 0.000 2.046 182 L HA -0.210 4.130 4.340 0.000 0.000 0.208 182 L C 2.661 179.577 176.870 0.075 0.000 1.077 182 L CA 1.798 56.681 54.840 0.071 0.000 0.747 182 L CB -0.482 41.596 42.059 0.032 0.000 0.896 182 L HN 0.639 nan 8.230 nan 0.000 0.432 183 H N -0.986 118.093 119.070 0.015 0.000 2.423 183 H HA -0.217 4.339 4.556 0.000 0.000 0.297 183 H C 1.896 177.188 175.328 -0.061 0.000 1.075 183 H CA 1.556 57.598 56.048 -0.011 0.000 1.342 183 H CB -0.056 29.736 29.762 0.051 0.000 1.395 183 H HN 0.301 nan 8.280 nan 0.000 0.530 184 F N -0.931 118.833 119.950 -0.311 0.000 2.187 184 F HA -0.078 4.449 4.527 0.000 0.000 0.295 184 F C 2.109 177.766 175.800 -0.238 0.000 1.091 184 F CA 0.505 58.290 58.000 -0.358 0.000 1.308 184 F CB 0.013 38.765 39.000 -0.413 0.000 1.030 184 F HN 0.265 nan 8.300 nan 0.000 0.487 185 L N 0.709 122.039 121.223 0.179 0.000 1.988 185 L HA -0.165 4.175 4.340 0.000 0.000 0.207 185 L C 2.073 178.974 176.870 0.052 0.000 1.071 185 L CA 1.772 56.726 54.840 0.190 0.000 0.744 185 L CB -1.104 41.022 42.059 0.111 0.000 0.893 185 L HN 0.162 nan 8.230 nan 0.000 0.433 186 L N -0.234 120.966 121.223 -0.039 0.000 2.034 186 L HA -0.248 4.092 4.340 0.000 0.000 0.217 186 L C -0.051 176.722 176.870 -0.161 0.000 1.077 186 L CA 1.847 56.642 54.840 -0.076 0.000 0.769 186 L CB -2.232 39.784 42.059 -0.070 0.000 0.890 186 L HN 0.283 nan 8.230 nan 0.000 0.435 187 P HA -0.193 nan 4.420 nan 0.000 0.217 187 P C 1.505 178.610 177.300 -0.325 0.000 1.148 187 P CA 1.584 64.445 63.100 -0.398 0.000 0.828 187 P CB -0.056 31.276 31.700 -0.614 0.000 0.783 188 F N -0.699 119.235 119.950 -0.026 0.000 2.259 188 F HA -0.086 4.441 4.527 0.000 0.000 0.298 188 F C 2.410 178.204 175.800 -0.010 0.000 1.088 188 F CA 0.657 58.653 58.000 -0.006 0.000 1.358 188 F CB -0.834 38.177 39.000 0.019 0.000 1.040 188 F HN -0.106 nan 8.300 nan 0.000 0.505 189 A N 0.657 123.547 122.820 0.117 0.000 1.930 189 A HA -0.113 4.207 4.320 0.000 0.000 0.217 189 A C 2.151 179.749 177.584 0.023 0.000 1.175 189 A CA 1.272 53.347 52.037 0.064 0.000 0.627 189 A CB -0.950 18.071 19.000 0.036 0.000 0.815 189 A HN 0.381 nan 8.150 nan 0.000 0.443 190 I N -0.140 120.417 120.570 -0.022 0.000 2.163 190 I HA -0.311 3.859 4.170 0.000 0.000 0.243 190 I C 3.001 179.114 176.117 -0.007 0.000 1.085 190 I CA 1.170 62.443 61.300 -0.045 0.000 1.347 190 I CB -0.431 37.512 38.000 -0.096 0.000 1.044 190 I HN 0.360 nan 8.210 nan 0.000 0.408 191 A N 0.971 123.806 122.820 0.025 0.000 1.908 191 A HA -0.156 4.164 4.320 0.000 0.000 0.218 191 A C 2.420 180.031 177.584 0.046 0.000 1.181 191 A CA 2.067 54.134 52.037 0.050 0.000 0.627 191 A CB -1.442 17.622 19.000 0.107 0.000 0.818 191 A HN 0.488 nan 8.150 nan 0.000 0.445 192 G N -0.002 108.832 108.800 0.057 0.000 2.414 192 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 192 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 192 G C 1.513 176.431 174.900 0.030 0.000 1.188 192 G CA 1.079 46.204 45.100 0.042 0.000 0.783 192 G HN 0.476 nan 8.290 nan 0.000 0.537 193 I N 0.988 121.576 120.570 0.030 0.000 2.361 193 I HA -0.166 4.004 4.170 0.000 0.000 0.251 193 I C 2.909 179.053 176.117 0.045 0.000 1.133 193 I CA 1.276 62.599 61.300 0.038 0.000 1.413 193 I CB -0.458 37.555 38.000 0.020 0.000 1.073 193 I HN 0.090 nan 8.210 nan 0.000 0.424 194 T N 1.361 115.926 114.554 0.018 0.000 2.759 194 T HA -0.126 4.224 4.350 0.000 0.000 0.269 194 T C 1.947 176.686 174.700 0.064 0.000 1.042 194 T CA 1.152 63.272 62.100 0.032 0.000 1.140 194 T CB -0.101 68.771 68.868 0.007 0.000 0.864 194 T HN 0.162 nan 8.240 nan 0.000 0.455 195 I N 1.263 121.847 120.570 0.024 0.000 2.226 195 I HA -0.114 4.056 4.170 0.000 0.000 0.245 195 I C 2.322 178.420 176.117 -0.032 0.000 1.100 195 I CA 1.137 62.429 61.300 -0.014 0.000 1.374 195 I CB -1.139 36.847 38.000 -0.023 0.000 1.057 195 I HN 0.250 nan 8.210 nan 0.000 0.413 196 I N 0.250 120.823 120.570 0.005 0.000 2.179 196 I HA -0.304 3.866 4.170 0.000 0.000 0.242 196 I C 2.635 178.817 176.117 0.108 0.000 1.088 196 I CA 1.550 62.841 61.300 -0.016 0.000 1.357 196 I CB -1.658 36.385 38.000 0.072 0.000 1.051 196 I HN 0.276 nan 8.210 nan 0.000 0.409 197 H N 1.747 120.866 119.070 0.082 0.000 2.265 197 H HA -0.179 4.377 4.556 0.000 0.000 0.293 197 H C 2.223 177.579 175.328 0.047 0.000 1.089 197 H CA 2.019 58.141 56.048 0.123 0.000 1.244 197 H CB -0.401 29.400 29.762 0.065 0.000 1.355 197 H HN 0.198 nan 8.280 nan 0.000 0.485 198 L N -0.784 120.427 121.223 -0.020 0.000 2.191 198 L HA -0.153 4.187 4.340 0.000 0.000 0.212 198 L C 2.400 178.979 176.870 -0.486 0.000 1.103 198 L CA 1.493 56.157 54.840 -0.293 0.000 0.769 198 L CB -0.470 41.414 42.059 -0.291 0.000 0.908 198 L HN 0.376 nan 8.230 nan 0.000 0.438 199 T N -0.481 113.895 114.554 -0.297 0.000 2.812 199 T HA -0.104 4.246 4.350 0.000 0.000 0.264 199 T C 1.619 176.185 174.700 -0.225 0.000 1.042 199 T CA 1.186 63.104 62.100 -0.303 0.000 1.140 199 T CB -0.198 68.482 68.868 -0.314 0.000 0.870 199 T HN 0.075 nan 8.240 nan 0.000 0.445 200 F N 1.028 120.911 119.950 -0.112 0.000 2.146 200 F HA 0.055 4.582 4.527 0.000 0.000 0.298 200 F C 2.083 177.796 175.800 -0.145 0.000 1.096 200 F CA 0.242 58.190 58.000 -0.086 0.000 1.275 200 F CB -0.920 38.053 39.000 -0.045 0.000 1.008 200 F HN 0.053 nan 8.300 nan 0.000 0.480 201 L N 0.025 121.242 121.223 -0.009 0.000 2.013 201 L HA -0.275 4.065 4.340 0.000 0.000 0.212 201 L C 2.256 179.112 176.870 -0.023 0.000 1.073 201 L CA 2.124 56.897 54.840 -0.112 0.000 0.753 201 L CB -1.089 40.888 42.059 -0.137 0.000 0.890 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 H N -1.192 117.826 119.070 -0.086 0.000 2.543 202 H HA -0.080 4.476 4.556 0.000 0.000 0.286 202 H C 1.732 177.015 175.328 -0.076 0.000 1.037 202 H CA 0.420 56.422 56.048 -0.078 0.000 1.250 202 H CB 0.295 30.020 29.762 -0.063 0.000 1.373 202 H HN 0.467 nan 8.280 nan 0.000 0.580 203 E N 0.438 120.665 120.200 0.045 0.000 2.110 203 E HA -0.118 4.232 4.350 0.000 0.000 0.193 203 E C 2.294 178.874 176.600 -0.032 0.000 0.988 203 E CA 1.476 57.886 56.400 0.016 0.000 0.804 203 E CB 0.103 29.833 29.700 0.050 0.000 0.745 203 E HN 0.542 nan 8.360 nan 0.000 0.458 204 S N -1.254 114.368 115.700 -0.130 0.000 2.527 204 S HA 0.378 4.848 4.470 0.000 0.000 0.227 204 S C 1.100 175.626 174.600 -0.123 0.000 1.059 204 S CA 0.397 58.492 58.200 -0.174 0.000 0.919 204 S CB 0.989 63.911 63.200 -0.463 0.000 0.805 204 S HN 0.376 nan 8.310 nan 0.000 0.500 205 G N 0.859 109.579 108.800 -0.133 0.000 2.631 205 G HA2 -0.007 3.953 3.960 0.000 0.000 0.504 205 G HA3 -0.007 3.953 3.960 0.000 0.000 0.504 205 G C -0.572 174.324 174.900 -0.006 0.000 1.306 205 G CA -0.502 44.575 45.100 -0.038 0.000 0.897 205 G HN 0.599 nan 8.290 nan 0.000 0.520 206 S N -0.207 115.544 115.700 0.084 0.000 2.601 206 S HA 0.441 4.911 4.470 0.000 0.000 0.271 206 S C 0.822 175.573 174.600 0.252 0.000 1.305 206 S CA -0.144 58.184 58.200 0.213 0.000 1.022 206 S CB 1.167 64.453 63.200 0.144 0.000 0.940 206 S HN 0.803 nan 8.310 nan 0.000 0.525 207 N N 0.846 119.798 118.700 0.421 0.000 2.434 207 N HA 0.257 4.997 4.740 0.000 0.000 0.266 207 N C -0.585 174.934 175.510 0.015 0.000 1.223 207 N CA -0.479 52.718 53.050 0.246 0.000 0.972 207 N CB 0.501 39.108 38.487 0.199 0.000 1.207 207 N HN 0.786 nan 8.380 nan 0.000 0.525 208 N N -0.408 118.212 118.700 -0.133 0.000 2.509 208 N HA 0.446 5.186 4.740 0.000 0.000 0.280 208 N C -2.403 172.902 175.510 -0.341 0.000 1.306 208 N CA -1.318 51.432 53.050 -0.501 0.000 0.782 208 N CB 1.841 40.108 38.487 -0.366 0.000 1.493 208 N HN 0.203 nan 8.380 nan 0.000 0.498 209 P HA -0.146 nan 4.420 nan 0.000 0.217 209 P C 0.844 178.185 177.300 0.069 0.000 1.148 209 P CA 1.273 64.290 63.100 -0.137 0.000 0.828 209 P CB 0.233 31.877 31.700 -0.093 0.000 0.783 210 L N -1.787 119.425 121.223 -0.018 0.000 2.554 210 L HA 0.194 4.534 4.340 0.000 0.000 0.226 210 L C 1.652 178.534 176.870 0.020 0.000 1.137 210 L CA 0.695 55.530 54.840 -0.010 0.000 0.863 210 L CB -1.180 40.943 42.059 0.106 0.000 0.985 210 L HN 0.092 nan 8.230 nan 0.000 0.451 211 G N 1.958 110.766 108.800 0.015 0.000 2.203 211 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 211 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 211 G C 0.285 175.195 174.900 0.017 0.000 1.012 211 G CA 0.882 45.985 45.100 0.006 0.000 0.749 211 G HN 0.537 nan 8.290 nan 0.000 0.512 212 I N -3.208 117.382 120.570 0.033 0.000 2.846 212 I HA 0.797 4.967 4.170 0.000 0.000 0.307 212 I C 0.564 176.692 176.117 0.018 0.000 1.053 212 I CA -1.042 60.282 61.300 0.038 0.000 1.050 212 I CB 1.926 39.969 38.000 0.072 0.000 1.239 212 I HN 0.037 nan 8.210 nan 0.000 0.439 213 S N 1.890 117.601 115.700 0.019 0.000 2.629 213 S HA 0.015 4.485 4.470 0.000 0.000 0.302 213 S C 1.042 175.646 174.600 0.007 0.000 1.244 213 S CA 0.187 58.396 58.200 0.015 0.000 1.098 213 S CB -0.107 63.104 63.200 0.018 0.000 0.858 213 S HN 0.798 nan 8.310 nan 0.000 0.502 214 S N 3.095 118.794 115.700 -0.002 0.000 2.614 214 S HA 0.152 4.622 4.470 0.000 0.000 0.230 214 S C 0.635 175.230 174.600 -0.009 0.000 0.952 214 S CA -0.432 57.759 58.200 -0.015 0.000 0.949 214 S CB 0.133 63.309 63.200 -0.041 0.000 0.786 214 S HN 0.696 nan 8.310 nan 0.000 0.478 215 D N 2.895 123.295 120.400 0.001 0.000 2.218 215 D HA -0.080 4.560 4.640 0.000 0.000 0.204 215 D C 2.043 178.342 176.300 -0.001 0.000 0.976 215 D CA 1.458 55.460 54.000 0.003 0.000 0.853 215 D CB -0.270 40.535 40.800 0.008 0.000 0.939 215 D HN 0.660 nan 8.370 nan 0.000 0.481 216 S N -0.722 114.977 115.700 -0.003 0.000 2.453 216 S HA -0.093 4.377 4.470 0.000 0.000 0.231 216 S C 0.658 175.250 174.600 -0.013 0.000 1.005 216 S CA 0.386 58.583 58.200 -0.006 0.000 0.949 216 S CB 0.359 63.556 63.200 -0.003 0.000 0.774 216 S HN 0.007 nan 8.310 nan 0.000 0.510 217 D N 0.875 121.263 120.400 -0.019 0.000 2.472 217 D HA 0.362 5.002 4.640 0.000 0.000 0.248 217 D C -1.213 175.066 176.300 -0.036 0.000 1.271 217 D CA -0.233 53.748 54.000 -0.033 0.000 0.888 217 D CB 0.507 41.282 40.800 -0.041 0.000 1.337 217 D HN 0.149 nan 8.370 nan 0.000 0.526 218 K N 1.887 122.273 120.400 -0.023 0.000 2.203 218 K HA 0.690 5.010 4.320 0.000 0.000 0.251 218 K C 0.004 176.601 176.600 -0.006 0.000 0.944 218 K CA -0.990 55.293 56.287 -0.007 0.000 0.829 218 K CB 2.342 34.849 32.500 0.011 0.000 1.125 218 K HN 0.391 nan 8.250 nan 0.000 0.430 219 I N -1.252 119.330 120.570 0.020 0.000 2.785 219 I HA 0.553 4.723 4.170 0.000 0.000 0.302 219 I C -2.645 173.570 176.117 0.164 0.000 1.069 219 I CA -2.991 58.325 61.300 0.027 0.000 1.045 219 I CB 2.175 40.048 38.000 -0.211 0.000 1.236 219 I HN 0.360 nan 8.210 nan 0.000 0.429 220 P HA 0.022 nan 4.420 nan 0.000 0.271 220 P C 0.433 177.944 177.300 0.352 0.000 1.216 220 P CA 0.000 63.252 63.100 0.252 0.000 0.771 220 P CB 0.894 32.711 31.700 0.195 0.000 0.864 221 F N 3.108 123.216 119.950 0.263 0.000 2.115 221 F HA -0.215 4.312 4.527 0.000 0.000 0.300 221 F C 1.223 177.216 175.800 0.321 0.000 1.092 221 F CA 1.702 59.916 58.000 0.357 0.000 1.245 221 F CB -0.488 38.658 39.000 0.243 0.000 0.995 221 F HN 0.434 nan 8.300 nan 0.000 0.481 222 H N 1.075 120.302 119.070 0.263 0.000 2.458 222 H HA 0.295 4.851 4.556 0.000 0.000 0.330 222 H C -1.934 173.361 175.328 -0.056 0.000 1.111 222 H CA -2.559 53.547 56.048 0.097 0.000 1.245 222 H CB 1.529 31.415 29.762 0.207 0.000 1.456 222 H HN -0.130 nan 8.280 nan 0.000 0.488 223 P HA -0.035 nan 4.420 nan 0.000 0.257 223 P C 0.526 177.517 177.300 -0.516 0.000 1.241 223 P CA 0.485 63.056 63.100 -0.882 0.000 0.816 223 P CB 0.276 31.290 31.700 -1.143 0.000 1.150 224 Y N -0.117 119.935 120.300 -0.413 0.000 2.053 224 Y HA -0.221 4.329 4.550 0.000 0.000 0.277 224 Y C 2.339 177.844 175.900 -0.658 0.000 1.159 224 Y CA 1.697 59.456 58.100 -0.567 0.000 1.125 224 Y CB -1.334 36.688 38.460 -0.731 0.000 0.969 224 Y HN -0.082 nan 8.280 nan 0.000 0.492 225 Y N -0.831 119.304 120.300 -0.276 0.000 2.517 225 Y HA -0.103 4.447 4.550 0.000 0.000 0.281 225 Y C 2.577 178.115 175.900 -0.604 0.000 1.125 225 Y CA 0.418 58.203 58.100 -0.524 0.000 1.283 225 Y CB -0.130 37.855 38.460 -0.792 0.000 1.042 225 Y HN 0.136 nan 8.280 nan 0.000 0.547 226 S N -0.496 114.953 115.700 -0.418 0.000 2.387 226 S HA -0.166 4.304 4.470 0.000 0.000 0.226 226 S C 1.710 176.315 174.600 0.007 0.000 1.026 226 S CA 0.898 59.080 58.200 -0.030 0.000 0.972 226 S CB -0.965 62.414 63.200 0.299 0.000 0.814 226 S HN 0.371 nan 8.310 nan 0.000 0.477 227 F N 2.079 121.959 119.950 -0.116 0.000 2.128 227 F HA 0.176 4.703 4.527 0.000 0.000 0.295 227 F C 2.691 178.450 175.800 -0.068 0.000 1.100 227 F CA 1.182 59.131 58.000 -0.086 0.000 1.260 227 F CB -0.178 38.741 39.000 -0.135 0.000 1.009 227 F HN 0.128 nan 8.300 nan 0.000 0.476 228 K N 0.412 120.869 120.400 0.095 0.000 2.063 228 K HA -0.213 4.107 4.320 0.000 0.000 0.208 228 K C 1.424 178.059 176.600 0.057 0.000 1.048 228 K CA 2.069 58.394 56.287 0.063 0.000 0.928 228 K CB -0.166 32.376 32.500 0.071 0.000 0.713 228 K HN 0.121 nan 8.250 nan 0.000 0.442 229 D N 0.503 120.944 120.400 0.068 0.000 2.149 229 D HA -0.086 4.554 4.640 0.000 0.000 0.201 229 D C 1.858 178.177 176.300 0.031 0.000 0.972 229 D CA 0.834 54.875 54.000 0.069 0.000 0.835 229 D CB -0.019 40.869 40.800 0.147 0.000 0.966 229 D HN 0.255 nan 8.370 nan 0.000 0.476 230 I N 0.336 120.904 120.570 -0.004 0.000 2.226 230 I HA -0.224 3.946 4.170 0.000 0.000 0.245 230 I C 2.204 178.306 176.117 -0.025 0.000 1.100 230 I CA 0.474 61.748 61.300 -0.043 0.000 1.374 230 I CB -0.004 37.908 38.000 -0.146 0.000 1.057 230 I HN 0.023 nan 8.210 nan 0.000 0.413 231 L N 1.026 122.242 121.223 -0.012 0.000 2.017 231 L HA -0.087 4.253 4.340 0.000 0.000 0.208 231 L C 2.315 179.190 176.870 0.008 0.000 1.073 231 L CA 2.310 57.153 54.840 0.005 0.000 0.745 231 L CB -1.364 40.708 42.059 0.022 0.000 0.894 231 L HN 0.182 nan 8.230 nan 0.000 0.432 232 G N -0.564 108.235 108.800 -0.002 0.000 2.470 232 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 232 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 232 G C 1.552 176.467 174.900 0.024 0.000 1.121 232 G CA 0.948 46.034 45.100 -0.024 0.000 0.766 232 G HN 0.438 nan 8.290 nan 0.000 0.553 233 L N 1.517 122.764 121.223 0.039 0.000 2.005 233 L HA -0.004 4.336 4.340 0.000 0.000 0.207 233 L C 3.160 180.079 176.870 0.082 0.000 1.072 233 L CA 2.817 57.704 54.840 0.078 0.000 0.744 233 L CB -1.066 41.019 42.059 0.043 0.000 0.895 233 L HN 0.294 nan 8.230 nan 0.000 0.433 234 T N -2.675 111.904 114.554 0.042 0.000 2.867 234 T HA -0.158 4.192 4.350 0.000 0.000 0.268 234 T C 2.049 176.787 174.700 0.063 0.000 1.057 234 T CA 1.474 63.595 62.100 0.036 0.000 1.136 234 T CB -0.762 68.114 68.868 0.013 0.000 0.874 234 T HN 0.366 nan 8.240 nan 0.000 0.466 235 L N -0.548 120.716 121.223 0.068 0.000 2.083 235 L HA -0.009 4.331 4.340 0.000 0.000 0.209 235 L C 3.024 179.978 176.870 0.140 0.000 1.083 235 L CA 1.126 56.015 54.840 0.081 0.000 0.752 235 L CB -0.507 41.583 42.059 0.052 0.000 0.899 235 L HN 0.270 nan 8.230 nan 0.000 0.433 236 M N -1.097 118.625 119.600 0.203 0.000 2.160 236 M HA -0.113 4.367 4.480 0.000 0.000 0.264 236 M C 2.283 178.804 176.300 0.368 0.000 1.073 236 M CA 1.276 56.797 55.300 0.368 0.000 1.142 236 M CB -0.947 31.983 32.600 0.549 0.000 1.358 236 M HN 0.161 nan 8.290 nan 0.000 0.422 237 L N 0.620 121.971 121.223 0.212 0.000 2.197 237 L HA -0.198 4.142 4.340 0.000 0.000 0.215 237 L C 2.181 179.095 176.870 0.073 0.000 1.095 237 L CA 1.696 56.575 54.840 0.065 0.000 0.764 237 L CB -0.913 41.141 42.059 -0.008 0.000 0.897 237 L HN 0.324 nan 8.230 nan 0.000 0.436 238 T N -0.332 114.284 114.554 0.104 0.000 2.668 238 T HA -0.073 4.277 4.350 0.000 0.000 0.262 238 T C -0.306 174.477 174.700 0.139 0.000 1.045 238 T CA 1.617 63.771 62.100 0.090 0.000 1.152 238 T CB -1.014 67.908 68.868 0.090 0.000 0.864 238 T HN 0.234 nan 8.240 nan 0.000 0.419 239 P HA -0.049 nan 4.420 nan 0.000 0.216 239 P C 1.296 178.769 177.300 0.288 0.000 1.150 239 P CA 0.853 64.086 63.100 0.221 0.000 0.837 239 P CB -0.175 31.661 31.700 0.227 0.000 0.786 240 F N 0.335 120.349 119.950 0.107 0.000 2.011 240 F HA -0.251 4.276 4.527 0.000 0.000 0.296 240 F C 1.897 177.701 175.800 0.007 0.000 1.144 240 F CA 1.299 59.322 58.000 0.039 0.000 1.185 240 F CB -0.583 38.268 39.000 -0.249 0.000 0.961 240 F HN -0.254 nan 8.300 nan 0.000 0.485 241 L N 0.072 121.199 121.223 -0.160 0.000 2.079 241 L HA -0.237 4.103 4.340 0.000 0.000 0.210 241 L C 2.346 179.148 176.870 -0.113 0.000 1.081 241 L CA 1.682 56.333 54.840 -0.315 0.000 0.752 241 L CB -1.185 40.683 42.059 -0.319 0.000 0.896 241 L HN 0.265 nan 8.230 nan 0.000 0.433 242 T N 0.345 114.926 114.554 0.045 0.000 2.759 242 T HA -0.188 4.162 4.350 0.000 0.000 0.269 242 T C 1.784 176.612 174.700 0.214 0.000 1.042 242 T CA 1.465 63.678 62.100 0.187 0.000 1.140 242 T CB -0.157 68.876 68.868 0.275 0.000 0.864 242 T HN 0.182 nan 8.240 nan 0.000 0.455 243 L N 1.250 122.591 121.223 0.197 0.000 2.049 243 L HA 0.285 4.625 4.340 0.000 0.000 0.203 243 L C 2.523 179.501 176.870 0.180 0.000 1.074 243 L CA 1.797 56.767 54.840 0.218 0.000 0.749 243 L CB -0.904 41.312 42.059 0.262 0.000 0.907 243 L HN 0.156 nan 8.230 nan 0.000 0.439 244 A N -1.015 121.896 122.820 0.151 0.000 2.172 244 A HA -0.026 4.294 4.320 0.000 0.000 0.216 244 A C 2.094 179.705 177.584 0.045 0.000 1.154 244 A CA 1.723 53.828 52.037 0.112 0.000 0.701 244 A CB -0.601 18.419 19.000 0.034 0.000 0.789 244 A HN 0.548 nan 8.150 nan 0.000 0.465 245 L N -3.576 117.603 121.223 -0.073 0.000 2.577 245 L HA 0.258 4.598 4.340 0.000 0.000 0.225 245 L C 1.674 178.397 176.870 -0.246 0.000 1.053 245 L CA 0.342 55.057 54.840 -0.207 0.000 0.866 245 L CB 0.104 41.877 42.059 -0.477 0.000 1.132 245 L HN 0.408 nan 8.230 nan 0.000 0.486 246 F N -1.738 118.263 119.950 0.085 0.000 2.717 246 F HA 0.170 4.697 4.527 0.000 0.000 0.295 246 F C 1.214 177.055 175.800 0.069 0.000 1.117 246 F CA -0.025 58.015 58.000 0.065 0.000 1.361 246 F CB 0.898 39.931 39.000 0.054 0.000 1.112 246 F HN -0.124 nan 8.300 nan 0.000 0.594 247 S N -0.061 115.781 115.700 0.236 0.000 2.605 247 S HA 0.266 4.737 4.470 0.000 0.000 0.142 247 S C -2.193 172.513 174.600 0.176 0.000 1.452 247 S CA -1.016 57.294 58.200 0.183 0.000 1.240 247 S CB 0.022 63.325 63.200 0.172 0.000 1.538 247 S HN -0.178 nan 8.310 nan 0.000 0.394 248 P HA -0.058 nan 4.420 nan 0.000 0.216 248 P C 0.597 178.027 177.300 0.216 0.000 1.150 248 P CA 1.244 64.461 63.100 0.195 0.000 0.843 248 P CB 0.082 31.897 31.700 0.191 0.000 0.787 249 N N -1.531 117.289 118.700 0.199 0.000 2.214 249 N HA 0.070 4.810 4.740 0.000 0.000 0.214 249 N C 1.270 176.891 175.510 0.185 0.000 1.132 249 N CA -0.209 52.974 53.050 0.221 0.000 0.856 249 N CB -0.096 38.521 38.487 0.216 0.000 1.020 249 N HN 0.066 nan 8.380 nan 0.000 0.509 250 L N 0.879 122.202 121.223 0.166 0.000 2.013 250 L HA -0.075 4.265 4.340 0.000 0.000 0.212 250 L C 1.613 178.572 176.870 0.148 0.000 1.073 250 L CA 1.791 56.715 54.840 0.140 0.000 0.753 250 L CB -0.284 41.853 42.059 0.130 0.000 0.890 250 L HN 0.119 nan 8.230 nan 0.000 0.432 251 L N -1.022 120.312 121.223 0.185 0.000 2.529 251 L HA 0.244 4.584 4.340 0.000 0.000 0.223 251 L C 1.250 178.250 176.870 0.217 0.000 1.113 251 L CA 0.069 55.036 54.840 0.211 0.000 0.861 251 L CB -0.723 41.510 42.059 0.290 0.000 1.012 251 L HN 0.319 nan 8.230 nan 0.000 0.461 252 G N -0.872 108.065 108.800 0.227 0.000 2.425 252 G HA2 0.152 4.112 3.960 0.000 0.000 0.302 252 G HA3 0.152 4.112 3.960 0.000 0.000 0.302 252 G C -1.127 173.917 174.900 0.241 0.000 1.159 252 G CA -0.357 44.891 45.100 0.245 0.000 0.865 252 G HN -0.117 nan 8.290 nan 0.000 0.515 253 D N 1.430 121.979 120.400 0.247 0.000 2.317 253 D HA 0.186 4.826 4.640 0.000 0.000 0.252 253 D C -0.936 175.547 176.300 0.306 0.000 1.174 253 D CA -1.803 52.337 54.000 0.233 0.000 0.866 253 D CB 2.098 43.028 40.800 0.215 0.000 1.127 253 D HN 0.063 nan 8.370 nan 0.000 0.467 254 P HA -0.150 nan 4.420 nan 0.000 0.222 254 P C 0.971 178.479 177.300 0.347 0.000 1.147 254 P CA 0.659 63.950 63.100 0.317 0.000 0.790 254 P CB 0.558 32.342 31.700 0.140 0.000 0.780 255 E N 0.510 120.859 120.200 0.248 0.000 2.267 255 E HA -0.162 4.188 4.350 0.000 0.000 0.197 255 E C 1.643 178.375 176.600 0.220 0.000 0.998 255 E CA 0.887 57.408 56.400 0.201 0.000 0.830 255 E CB -0.880 28.916 29.700 0.160 0.000 0.751 255 E HN 0.039 nan 8.360 nan 0.000 0.491 256 N N -0.961 117.883 118.700 0.241 0.000 2.461 256 N HA -0.000 4.740 4.740 0.000 0.000 0.188 256 N C -0.266 175.321 175.510 0.127 0.000 1.134 256 N CA 0.213 53.340 53.050 0.128 0.000 0.878 256 N CB -0.010 38.480 38.487 0.006 0.000 0.972 256 N HN 0.137 nan 8.380 nan 0.000 0.456 257 F N -0.386 119.689 119.950 0.208 0.000 2.664 257 F HA 0.250 4.777 4.527 0.000 0.000 0.301 257 F C 0.308 176.274 175.800 0.277 0.000 1.126 257 F CA 0.193 58.364 58.000 0.287 0.000 1.373 257 F CB 0.279 39.391 39.000 0.187 0.000 1.042 257 F HN -0.288 nan 8.300 nan 0.000 0.535 258 T N 1.148 115.867 114.554 0.275 0.000 2.840 258 T HA 0.298 4.648 4.350 0.000 0.000 0.287 258 T C -2.595 171.989 174.700 -0.193 0.000 0.991 258 T CA -1.778 60.334 62.100 0.020 0.000 0.964 258 T CB 1.860 70.755 68.868 0.045 0.000 0.954 258 T HN -0.310 nan 8.240 nan 0.000 0.438 259 P HA 0.151 nan 4.420 nan 0.000 0.264 259 P C -0.360 176.765 177.300 -0.292 0.000 1.183 259 P CA -0.152 62.579 63.100 -0.615 0.000 0.763 259 P CB 0.288 31.574 31.700 -0.690 0.000 0.807 260 A N 3.415 126.046 122.820 -0.316 0.000 2.587 260 A HA 0.069 4.389 4.320 0.000 0.000 0.235 260 A C 0.568 177.914 177.584 -0.396 0.000 1.044 260 A CA 0.713 52.474 52.037 -0.460 0.000 0.754 260 A CB -0.575 17.773 19.000 -1.086 0.000 0.968 260 A HN 0.610 nan 8.150 nan 0.000 0.509 261 N N 2.564 121.086 118.700 -0.297 0.000 2.558 261 N HA 0.366 5.106 4.740 0.000 0.000 0.285 261 N C -2.672 172.759 175.510 -0.132 0.000 1.112 261 N CA -1.945 50.986 53.050 -0.199 0.000 0.857 261 N CB 1.879 40.339 38.487 -0.044 0.000 1.376 261 N HN 0.078 nan 8.380 nan 0.000 0.526 262 P HA 0.048 nan 4.420 nan 0.000 0.228 262 P C 0.365 177.791 177.300 0.211 0.000 1.151 262 P CA 1.002 63.956 63.100 -0.243 0.000 0.770 262 P CB 0.296 31.778 31.700 -0.363 0.000 0.786 263 L N -1.412 119.899 121.223 0.147 0.000 3.062 263 L HA 0.252 4.592 4.340 0.000 0.000 0.255 263 L C -0.324 176.620 176.870 0.124 0.000 1.274 263 L CA -0.229 54.695 54.840 0.140 0.000 1.047 263 L CB 0.539 42.628 42.059 0.051 0.000 1.402 263 L HN -0.310 nan 8.230 nan 0.000 0.550 264 V N -1.074 118.960 119.914 0.200 0.000 2.777 264 V HA 0.087 4.207 4.120 0.000 0.000 0.267 264 V C -0.060 175.926 176.094 -0.180 0.000 1.031 264 V CA -0.435 61.878 62.300 0.022 0.000 0.921 264 V CB 1.728 33.563 31.823 0.020 0.000 1.055 264 V HN 0.174 nan 8.190 nan 0.000 0.485 265 T N 6.575 120.837 114.554 -0.487 0.000 2.851 265 T HA 0.358 4.708 4.350 0.000 0.000 0.298 265 T C -2.169 172.128 174.700 -0.671 0.000 0.977 265 T CA -0.627 60.822 62.100 -1.086 0.000 1.126 265 T CB 1.282 69.647 68.868 -0.838 0.000 0.916 265 T HN 0.348 nan 8.240 nan 0.000 0.529 266 P HA 0.188 nan 4.420 nan 0.000 0.272 266 P C -1.749 175.359 177.300 -0.320 0.000 1.230 266 P CA -1.328 61.566 63.100 -0.343 0.000 0.788 266 P CB 0.192 31.767 31.700 -0.208 0.000 0.949 267 P HA -0.072 nan 4.420 nan 0.000 0.217 267 P C -0.422 176.553 177.300 -0.542 0.000 1.151 267 P CA 1.379 64.196 63.100 -0.472 0.000 0.828 267 P CB 0.067 31.405 31.700 -0.603 0.000 0.788 268 H N -1.053 118.000 119.070 -0.028 0.000 2.791 268 H HA 0.350 4.906 4.556 0.000 0.000 0.272 268 H C -0.329 175.018 175.328 0.031 0.000 1.188 268 H CA -0.596 55.457 56.048 0.008 0.000 1.436 268 H CB 0.140 29.913 29.762 0.019 0.000 1.467 268 H HN -0.042 nan 8.280 nan 0.000 0.500 269 I N 4.908 125.559 120.570 0.135 0.000 2.372 269 I HA 0.052 4.222 4.170 0.000 0.000 0.298 269 I C -0.073 176.132 176.117 0.146 0.000 1.137 269 I CA 0.172 61.552 61.300 0.133 0.000 1.314 269 I CB -0.346 37.743 38.000 0.148 0.000 1.444 269 I HN 0.506 nan 8.210 nan 0.000 0.541 270 K N 7.778 128.203 120.400 0.043 0.000 2.426 270 K HA 0.708 5.028 4.320 0.000 0.000 0.251 270 K C -2.932 173.517 176.600 -0.251 0.000 0.941 270 K CA -1.707 54.511 56.287 -0.115 0.000 0.808 270 K CB 2.150 34.682 32.500 0.054 0.000 1.265 270 K HN 0.027 nan 8.250 nan 0.000 0.432 271 P HA 0.060 nan 4.420 nan 0.000 0.293 271 P C -0.697 176.361 177.300 -0.404 0.000 1.298 271 P CA -0.285 62.572 63.100 -0.405 0.000 0.757 271 P CB 0.424 31.914 31.700 -0.350 0.000 1.262 272 E N -0.294 119.493 120.200 -0.688 0.000 2.374 272 E HA -0.010 4.340 4.350 0.000 0.000 0.260 272 E C 1.648 177.814 176.600 -0.722 0.000 1.101 272 E CA -0.226 55.675 56.400 -0.832 0.000 0.907 272 E CB 0.148 28.922 29.700 -1.543 0.000 1.014 272 E HN 0.644 nan 8.360 nan 0.000 0.427 273 W N 3.210 124.236 121.300 -0.458 0.000 2.304 273 W HA -0.317 4.343 4.660 0.000 0.000 0.315 273 W C 1.368 177.807 176.519 -0.133 0.000 1.233 273 W CA 1.531 58.755 57.345 -0.202 0.000 1.261 273 W CB -1.139 28.296 29.460 -0.042 0.000 1.150 273 W HN 0.622 nan 8.180 nan 0.000 0.494 274 Y N -2.429 117.231 120.300 -1.067 0.000 2.680 274 Y HA 0.148 4.698 4.550 0.000 0.000 0.303 274 Y C 1.671 177.468 175.900 -0.171 0.000 1.166 274 Y CA 0.504 58.023 58.100 -0.967 0.000 1.344 274 Y CB -1.767 35.536 38.460 -1.929 0.000 1.002 274 Y HN -0.016 nan 8.280 nan 0.000 0.537 275 F N -1.148 118.618 119.950 -0.307 0.000 2.784 275 F HA 0.169 4.696 4.527 0.000 0.000 0.323 275 F C 1.748 177.400 175.800 -0.247 0.000 1.085 275 F CA -0.314 57.540 58.000 -0.244 0.000 1.196 275 F CB 0.344 39.119 39.000 -0.375 0.000 1.053 275 F HN 0.024 nan 8.300 nan 0.000 0.578 276 L N 0.560 121.830 121.223 0.078 0.000 1.997 276 L HA -0.312 4.028 4.340 0.000 0.000 0.216 276 L C 2.588 179.488 176.870 0.050 0.000 1.074 276 L CA 2.116 57.007 54.840 0.086 0.000 0.763 276 L CB -1.000 41.138 42.059 0.132 0.000 0.890 276 L HN 0.296 nan 8.230 nan 0.000 0.434 277 F N 0.254 120.212 119.950 0.013 0.000 2.154 277 F HA -0.196 4.331 4.527 0.000 0.000 0.301 277 F C 2.295 178.031 175.800 -0.106 0.000 1.087 277 F CA 1.133 59.087 58.000 -0.077 0.000 1.274 277 F CB -0.821 38.090 39.000 -0.148 0.000 1.009 277 F HN -0.045 nan 8.300 nan 0.000 0.485 278 A N -0.736 121.245 122.820 -1.398 0.000 1.975 278 A HA -0.059 4.261 4.320 0.000 0.000 0.215 278 A C 2.061 179.406 177.584 -0.397 0.000 1.170 278 A CA 0.857 52.261 52.037 -1.056 0.000 0.656 278 A CB -1.441 16.853 19.000 -1.177 0.000 0.821 278 A HN 0.562 nan 8.150 nan 0.000 0.449 279 Y N 0.855 120.908 120.300 -0.412 0.000 2.242 279 Y HA -0.051 4.499 4.550 0.000 0.000 0.291 279 Y C 2.614 178.395 175.900 -0.198 0.000 1.137 279 Y CA 0.628 58.578 58.100 -0.251 0.000 1.181 279 Y CB -0.606 37.748 38.460 -0.177 0.000 0.989 279 Y HN 0.318 nan 8.280 nan 0.000 0.527 280 A N 0.323 123.054 122.820 -0.148 0.000 1.858 280 A HA -0.176 4.144 4.320 0.000 0.000 0.216 280 A C 2.345 179.828 177.584 -0.169 0.000 1.190 280 A CA 1.969 53.896 52.037 -0.184 0.000 0.617 280 A CB -1.136 17.791 19.000 -0.121 0.000 0.827 280 A HN 0.473 nan 8.150 nan 0.000 0.443 281 I N -0.563 119.917 120.570 -0.149 0.000 2.335 281 I HA -0.241 3.929 4.170 0.000 0.000 0.251 281 I C 2.452 178.518 176.117 -0.085 0.000 1.129 281 I CA 1.204 62.459 61.300 -0.075 0.000 1.402 281 I CB -0.358 37.612 38.000 -0.050 0.000 1.069 281 I HN 0.439 nan 8.210 nan 0.000 0.424 282 L N 1.385 122.517 121.223 -0.152 0.000 1.970 282 L HA -0.204 4.136 4.340 0.000 0.000 0.212 282 L C 2.566 179.330 176.870 -0.176 0.000 1.071 282 L CA 1.925 56.668 54.840 -0.161 0.000 0.751 282 L CB -0.609 41.337 42.059 -0.187 0.000 0.889 282 L HN 0.088 nan 8.230 nan 0.000 0.432 283 R N -0.307 120.040 120.500 -0.256 0.000 2.285 283 R HA -0.056 4.284 4.340 0.000 0.000 0.213 283 R C 2.338 178.554 176.300 -0.140 0.000 1.068 283 R CA 0.984 56.947 56.100 -0.228 0.000 1.004 283 R CB -0.581 29.523 30.300 -0.326 0.000 0.873 283 R HN 0.715 nan 8.270 nan 0.000 0.467 284 S N 0.781 116.416 115.700 -0.109 0.000 2.382 284 S HA -0.062 4.408 4.470 0.000 0.000 0.228 284 S C 1.133 175.709 174.600 -0.040 0.000 1.027 284 S CA 0.603 58.770 58.200 -0.056 0.000 0.991 284 S CB 0.023 63.214 63.200 -0.016 0.000 0.823 284 S HN 0.054 nan 8.310 nan 0.000 0.469 285 I N 4.416 124.957 120.570 -0.049 0.000 2.282 285 I HA 0.339 4.509 4.170 0.000 0.000 0.290 285 I C -2.472 173.613 176.117 -0.053 0.000 1.090 285 I CA -2.798 58.476 61.300 -0.044 0.000 1.231 285 I CB 0.350 38.322 38.000 -0.047 0.000 1.434 285 I HN 0.177 nan 8.210 nan 0.000 0.487 286 P HA 0.144 nan 4.420 nan 0.000 0.274 286 P C -0.261 177.017 177.300 -0.037 0.000 1.291 286 P CA 0.123 63.198 63.100 -0.041 0.000 0.815 286 P CB 0.732 32.414 31.700 -0.030 0.000 0.897 287 N N 3.487 122.161 118.700 -0.043 0.000 7.226 287 N HA -0.076 4.664 4.740 0.000 0.000 0.102 287 N C 0.571 176.050 175.510 -0.052 0.000 0.939 287 N CA -0.241 52.786 53.050 -0.039 0.000 1.217 287 N CB 0.242 38.707 38.487 -0.037 0.000 1.327 287 N HN 0.188 nan 8.380 nan 0.000 1.313 288 K N 1.850 122.220 120.400 -0.049 0.000 2.071 288 K HA -0.212 4.108 4.320 0.000 0.000 0.217 288 K C 1.784 178.334 176.600 -0.082 0.000 1.054 288 K CA 2.214 58.461 56.287 -0.067 0.000 0.937 288 K CB -0.004 32.463 32.500 -0.054 0.000 0.719 288 K HN 0.449 nan 8.250 nan 0.000 0.454 289 L N 0.251 121.434 121.223 -0.067 0.000 2.056 289 L HA -0.032 4.308 4.340 0.000 0.000 0.207 289 L C 2.192 179.022 176.870 -0.068 0.000 1.078 289 L CA 2.313 57.111 54.840 -0.069 0.000 0.749 289 L CB -1.018 41.005 42.059 -0.059 0.000 0.901 289 L HN 0.341 nan 8.230 nan 0.000 0.433 290 G N -1.262 107.500 108.800 -0.063 0.000 2.422 290 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 290 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 290 G C 1.522 176.380 174.900 -0.070 0.000 1.146 290 G CA 0.569 45.631 45.100 -0.064 0.000 0.769 290 G HN 0.582 nan 8.290 nan 0.000 0.547 291 G N 0.417 109.171 108.800 -0.077 0.000 2.418 291 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 291 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 291 G C 1.771 176.612 174.900 -0.099 0.000 1.158 291 G CA 1.205 46.252 45.100 -0.088 0.000 0.771 291 G HN 0.320 nan 8.290 nan 0.000 0.545 292 V N 1.019 120.862 119.914 -0.118 0.000 2.295 292 V HA -0.126 3.994 4.120 0.000 0.000 0.246 292 V C 2.918 178.980 176.094 -0.053 0.000 1.049 292 V CA 1.466 63.684 62.300 -0.136 0.000 1.024 292 V CB -0.471 31.247 31.823 -0.175 0.000 0.648 292 V HN 0.341 nan 8.190 nan 0.000 0.447 293 L N 0.200 121.398 121.223 -0.042 0.000 2.046 293 L HA -0.153 4.187 4.340 0.000 0.000 0.208 293 L C 2.771 179.628 176.870 -0.021 0.000 1.077 293 L CA 1.621 56.448 54.840 -0.021 0.000 0.747 293 L CB -0.904 41.130 42.059 -0.041 0.000 0.896 293 L HN 0.360 nan 8.230 nan 0.000 0.432 294 A N -0.006 122.788 122.820 -0.044 0.000 1.940 294 A HA -0.224 4.096 4.320 0.000 0.000 0.219 294 A C 2.207 179.835 177.584 0.074 0.000 1.176 294 A CA 1.677 53.701 52.037 -0.021 0.000 0.631 294 A CB -0.619 18.367 19.000 -0.023 0.000 0.814 294 A HN 0.322 nan 8.150 nan 0.000 0.446 295 L N -0.196 121.030 121.223 0.006 0.000 1.994 295 L HA -0.035 4.305 4.340 0.000 0.000 0.208 295 L C 2.712 179.597 176.870 0.025 0.000 1.071 295 L CA 2.284 57.109 54.840 -0.026 0.000 0.745 295 L CB -1.189 40.812 42.059 -0.097 0.000 0.892 295 L HN 0.348 nan 8.230 nan 0.000 0.431 296 A N -0.198 122.649 122.820 0.045 0.000 1.873 296 A HA -0.225 4.095 4.320 0.000 0.000 0.218 296 A C 2.452 180.120 177.584 0.141 0.000 1.193 296 A CA 2.532 54.620 52.037 0.085 0.000 0.629 296 A CB -1.468 17.587 19.000 0.092 0.000 0.826 296 A HN 0.628 nan 8.150 nan 0.000 0.447 297 A N 0.193 123.109 122.820 0.160 0.000 2.024 297 A HA -0.108 4.212 4.320 0.000 0.000 0.220 297 A C 2.427 180.288 177.584 0.461 0.000 1.164 297 A CA 2.359 54.548 52.037 0.253 0.000 0.643 297 A CB -1.075 18.002 19.000 0.128 0.000 0.806 297 A HN 1.213 nan 8.150 nan 0.000 0.451 298 S N -0.916 115.057 115.700 0.456 0.000 2.440 298 S HA -0.102 4.368 4.470 0.000 0.000 0.238 298 S C 1.496 176.336 174.600 0.398 0.000 1.010 298 S CA 1.708 60.183 58.200 0.458 0.000 0.972 298 S CB -0.400 62.911 63.200 0.186 0.000 0.774 298 S HN 0.303 nan 8.310 nan 0.000 0.501 299 V N 0.623 120.712 119.914 0.291 0.000 3.013 299 V HA 0.276 4.396 4.120 0.000 0.000 0.238 299 V C 2.211 178.401 176.094 0.159 0.000 1.161 299 V CA 0.397 62.835 62.300 0.230 0.000 1.170 299 V CB -0.406 31.523 31.823 0.177 0.000 0.917 299 V HN 0.387 nan 8.190 nan 0.000 0.478 300 L N 0.050 121.392 121.223 0.198 0.000 2.265 300 L HA -0.160 4.180 4.340 0.000 0.000 0.215 300 L C 2.406 179.441 176.870 0.275 0.000 1.117 300 L CA 1.128 56.120 54.840 0.253 0.000 0.782 300 L CB -0.530 41.705 42.059 0.293 0.000 0.914 300 L HN 0.349 nan 8.230 nan 0.000 0.441 301 I N 0.362 121.097 120.570 0.276 0.000 2.315 301 I HA -0.309 3.861 4.170 0.000 0.000 0.251 301 I C 2.213 178.451 176.117 0.203 0.000 1.125 301 I CA 1.563 63.025 61.300 0.270 0.000 1.392 301 I CB -0.176 38.011 38.000 0.311 0.000 1.065 301 I HN 0.148 nan 8.210 nan 0.000 0.424 302 L N -0.992 120.316 121.223 0.141 0.000 2.261 302 L HA -0.243 4.097 4.340 0.000 0.000 0.216 302 L C 2.228 179.249 176.870 0.252 0.000 1.114 302 L CA 1.285 56.214 54.840 0.149 0.000 0.777 302 L CB -0.689 41.355 42.059 -0.026 0.000 0.910 302 L HN 0.223 nan 8.230 nan 0.000 0.440 303 F N -0.659 119.437 119.950 0.245 0.000 2.502 303 F HA -0.123 4.404 4.527 0.000 0.000 0.298 303 F C 2.030 177.925 175.800 0.157 0.000 1.111 303 F CA 0.429 58.564 58.000 0.225 0.000 1.445 303 F CB 0.076 39.183 39.000 0.177 0.000 1.081 303 F HN 0.023 nan 8.300 nan 0.000 0.558 304 L N -0.832 120.575 121.223 0.307 0.000 2.416 304 L HA -0.084 4.256 4.340 0.000 0.000 0.216 304 L C 2.203 179.061 176.870 -0.020 0.000 1.098 304 L CA -0.065 54.916 54.840 0.236 0.000 0.840 304 L CB -0.377 41.822 42.059 0.235 0.000 0.981 304 L HN 0.079 nan 8.230 nan 0.000 0.462 305 I N 1.128 121.604 120.570 -0.156 0.000 2.113 305 I HA -0.228 3.942 4.170 0.000 0.000 0.242 305 I C -0.031 175.658 176.117 -0.713 0.000 1.057 305 I CA 2.068 63.063 61.300 -0.507 0.000 1.314 305 I CB -2.464 35.086 38.000 -0.750 0.000 1.022 305 I HN 0.176 nan 8.210 nan 0.000 0.408 306 P HA -0.156 nan 4.420 nan 0.000 0.218 306 P C 1.536 178.580 177.300 -0.426 0.000 1.146 306 P CA 1.397 64.127 63.100 -0.617 0.000 0.813 306 P CB -0.134 31.151 31.700 -0.692 0.000 0.778 307 F N -2.117 117.785 119.950 -0.080 0.000 2.776 307 F HA 0.166 4.693 4.527 0.000 0.000 0.300 307 F C 1.565 177.345 175.800 -0.033 0.000 1.116 307 F CA 0.434 58.417 58.000 -0.028 0.000 1.375 307 F CB -0.750 38.248 39.000 -0.003 0.000 1.109 307 F HN -0.168 nan 8.300 nan 0.000 0.585 308 L N -0.747 120.501 121.223 0.040 0.000 2.872 308 L HA 0.179 4.519 4.340 0.000 0.000 0.245 308 L C -0.215 176.642 176.870 -0.023 0.000 1.211 308 L CA -0.168 54.677 54.840 0.009 0.000 1.013 308 L CB -0.606 41.436 42.059 -0.028 0.000 1.326 308 L HN 0.012 nan 8.230 nan 0.000 0.525 309 H N 0.952 119.972 119.070 -0.084 0.000 2.723 309 H HA 0.196 4.752 4.556 0.000 0.000 0.294 309 H C 0.748 176.066 175.328 -0.018 0.000 1.079 309 H CA -0.036 55.979 56.048 -0.055 0.000 1.411 309 H CB 0.778 30.550 29.762 0.016 0.000 1.439 309 H HN -0.108 nan 8.280 nan 0.000 0.474 310 K N 2.666 122.860 120.400 -0.343 0.000 2.365 310 K HA 0.055 4.375 4.320 0.000 0.000 0.195 310 K C 0.797 177.240 176.600 -0.263 0.000 1.079 310 K CA 0.017 56.185 56.287 -0.199 0.000 0.979 310 K CB 0.268 32.702 32.500 -0.109 0.000 0.929 310 K HN 0.496 nan 8.250 nan 0.000 0.523 311 S N 1.480 116.875 115.700 -0.509 0.000 2.559 311 S HA -0.020 4.450 4.470 0.000 0.000 0.282 311 S C 0.996 175.528 174.600 -0.112 0.000 1.336 311 S CA 0.233 58.254 58.200 -0.298 0.000 1.037 311 S CB 0.564 63.573 63.200 -0.318 0.000 0.853 311 S HN 0.081 nan 8.310 nan 0.000 0.523 312 K N 1.662 122.034 120.400 -0.046 0.000 2.404 312 K HA 0.148 4.468 4.320 0.000 0.000 0.194 312 K C 0.163 176.757 176.600 -0.009 0.000 1.023 312 K CA 0.327 56.577 56.287 -0.061 0.000 1.094 312 K CB 0.242 32.622 32.500 -0.200 0.000 0.841 312 K HN 0.642 nan 8.250 nan 0.000 0.523 313 Q N 0.026 119.856 119.800 0.049 0.000 2.345 313 Q HA 0.285 4.625 4.340 0.000 0.000 0.268 313 Q C 0.585 176.644 176.000 0.099 0.000 1.054 313 Q CA -0.402 55.444 55.803 0.071 0.000 0.835 313 Q CB 2.518 31.316 28.738 0.101 0.000 1.339 313 Q HN -0.034 nan 8.270 nan 0.000 0.447 314 R N 0.552 121.061 120.500 0.015 0.000 2.055 314 R HA -0.059 4.281 4.340 0.000 0.000 0.228 314 R C 1.017 177.246 176.300 -0.117 0.000 1.143 314 R CA 1.832 57.874 56.100 -0.096 0.000 0.945 314 R CB -0.064 30.132 30.300 -0.174 0.000 0.841 314 R HN 0.803 nan 8.270 nan 0.000 0.429 315 T N -2.700 111.780 114.554 -0.123 0.000 2.814 315 T HA 0.236 4.586 4.350 0.000 0.000 0.284 315 T C 0.905 175.389 174.700 -0.360 0.000 0.998 315 T CA -0.629 61.332 62.100 -0.231 0.000 0.935 315 T CB 1.014 69.817 68.868 -0.107 0.000 1.167 315 T HN 0.161 nan 8.240 nan 0.000 0.545 316 M N 0.230 119.410 119.600 -0.700 0.000 2.404 316 M HA 0.146 4.626 4.480 0.000 0.000 0.271 316 M C 1.654 177.578 176.300 -0.628 0.000 1.128 316 M CA -0.245 54.609 55.300 -0.743 0.000 0.982 316 M CB 0.059 31.927 32.600 -1.220 0.000 1.445 316 M HN 0.753 nan 8.290 nan 0.000 0.495 317 T N 0.519 114.747 114.554 -0.542 0.000 2.684 317 T HA -0.104 4.246 4.350 0.000 0.000 0.267 317 T C 0.843 175.330 174.700 -0.354 0.000 1.036 317 T CA 1.538 63.360 62.100 -0.462 0.000 1.148 317 T CB -0.220 68.181 68.868 -0.778 0.000 0.863 317 T HN 0.404 nan 8.240 nan 0.000 0.436 318 F N 0.946 120.888 119.950 -0.013 0.000 2.750 318 F HA 0.388 4.915 4.527 0.000 0.000 0.297 318 F C 0.819 176.614 175.800 -0.009 0.000 1.138 318 F CA -0.657 57.348 58.000 0.009 0.000 1.346 318 F CB 0.236 39.250 39.000 0.024 0.000 0.965 318 F HN -0.300 nan 8.300 nan 0.000 0.514 319 R N 1.744 122.282 120.500 0.063 0.000 2.494 319 R HA 0.179 4.519 4.340 0.000 0.000 0.284 319 R C -2.057 174.257 176.300 0.023 0.000 1.525 319 R CA -1.404 54.713 56.100 0.028 0.000 1.460 319 R CB 0.847 31.123 30.300 -0.040 0.000 1.134 319 R HN -0.035 nan 8.270 nan 0.000 0.592 320 P HA -0.196 nan 4.420 nan 0.000 0.215 320 P C 1.194 178.542 177.300 0.080 0.000 1.153 320 P CA 1.213 64.365 63.100 0.086 0.000 0.853 320 P CB 0.398 32.151 31.700 0.088 0.000 0.788 321 L N -0.467 120.791 121.223 0.058 0.000 2.056 321 L HA -0.111 4.229 4.340 0.000 0.000 0.207 321 L C 2.741 179.643 176.870 0.054 0.000 1.078 321 L CA 1.632 56.501 54.840 0.048 0.000 0.749 321 L CB -1.165 40.912 42.059 0.030 0.000 0.901 321 L HN 0.013 nan 8.230 nan 0.000 0.433 322 S N -0.661 115.076 115.700 0.061 0.000 2.382 322 S HA -0.199 4.271 4.470 0.000 0.000 0.228 322 S C 1.918 176.606 174.600 0.146 0.000 1.027 322 S CA 1.081 59.357 58.200 0.127 0.000 0.991 322 S CB -0.136 63.110 63.200 0.077 0.000 0.823 322 S HN 0.431 nan 8.310 nan 0.000 0.469 323 Q N 0.359 120.208 119.800 0.082 0.000 2.096 323 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 323 Q C 2.589 178.793 176.000 0.341 0.000 0.982 323 Q CA 1.849 57.757 55.803 0.176 0.000 0.850 323 Q CB -0.532 28.340 28.738 0.224 0.000 0.901 323 Q HN 0.789 nan 8.270 nan 0.000 0.422 324 T N -0.852 113.859 114.554 0.263 0.000 2.857 324 T HA -0.086 4.264 4.350 0.000 0.000 0.266 324 T C 1.796 176.594 174.700 0.163 0.000 1.048 324 T CA 0.534 62.796 62.100 0.270 0.000 1.139 324 T CB -0.209 68.755 68.868 0.161 0.000 0.874 324 T HN 0.077 nan 8.240 nan 0.000 0.455 325 L N 0.392 121.644 121.223 0.048 0.000 2.083 325 L HA 0.181 4.521 4.340 0.000 0.000 0.209 325 L C 2.095 178.894 176.870 -0.118 0.000 1.083 325 L CA 1.247 55.992 54.840 -0.160 0.000 0.752 325 L CB -1.279 40.535 42.059 -0.408 0.000 0.899 325 L HN 0.366 nan 8.230 nan 0.000 0.433 326 F N -1.230 118.703 119.950 -0.029 0.000 2.102 326 F HA -0.236 4.291 4.527 0.000 0.000 0.298 326 F C 1.863 177.539 175.800 -0.206 0.000 1.105 326 F CA 1.696 59.683 58.000 -0.022 0.000 1.239 326 F CB -0.583 38.313 39.000 -0.173 0.000 0.991 326 F HN 0.100 nan 8.300 nan 0.000 0.474 327 W N -0.444 120.923 121.300 0.112 0.000 2.519 327 W HA -0.066 4.594 4.660 0.000 0.000 0.266 327 W C 1.989 178.454 176.519 -0.089 0.000 1.253 327 W CA -0.064 57.265 57.345 -0.027 0.000 1.274 327 W CB -0.402 29.116 29.460 0.097 0.000 1.114 327 W HN 0.045 nan 8.180 nan 0.000 0.596 328 L N -0.235 121.044 121.223 0.093 0.000 2.027 328 L HA -0.182 4.158 4.340 0.000 0.000 0.206 328 L C 2.395 179.238 176.870 -0.046 0.000 1.074 328 L CA 1.508 56.361 54.840 0.022 0.000 0.745 328 L CB -1.483 40.557 42.059 -0.032 0.000 0.898 328 L HN -0.004 nan 8.230 nan 0.000 0.433 329 L N -1.141 119.998 121.223 -0.141 0.000 1.990 329 L HA -0.215 4.125 4.340 0.000 0.000 0.213 329 L C 2.436 179.206 176.870 -0.168 0.000 1.072 329 L CA 1.801 56.542 54.840 -0.166 0.000 0.755 329 L CB -0.736 41.189 42.059 -0.222 0.000 0.889 329 L HN 0.075 nan 8.230 nan 0.000 0.432 330 V N 0.057 119.804 119.914 -0.278 0.000 2.332 330 V HA -0.327 3.793 4.120 0.000 0.000 0.248 330 V C 2.789 178.858 176.094 -0.041 0.000 1.055 330 V CA 1.757 63.941 62.300 -0.194 0.000 1.038 330 V CB -1.442 30.299 31.823 -0.137 0.000 0.651 330 V HN 0.645 nan 8.190 nan 0.000 0.450 331 A N 0.154 122.985 122.820 0.018 0.000 1.930 331 A HA -0.250 4.070 4.320 0.000 0.000 0.217 331 A C 2.171 179.771 177.584 0.026 0.000 1.175 331 A CA 1.888 53.947 52.037 0.036 0.000 0.627 331 A CB -0.764 18.267 19.000 0.052 0.000 0.815 331 A HN 0.562 nan 8.150 nan 0.000 0.443 332 N N 0.519 119.228 118.700 0.015 0.000 2.061 332 N HA -0.154 4.586 4.740 0.000 0.000 0.193 332 N C 1.631 177.159 175.510 0.031 0.000 1.030 332 N CA 1.868 54.939 53.050 0.036 0.000 0.856 332 N CB -0.448 38.065 38.487 0.042 0.000 1.023 332 N HN 0.512 nan 8.380 nan 0.000 0.424 333 L N 0.426 121.640 121.223 -0.015 0.000 2.083 333 L HA -0.104 4.236 4.340 0.000 0.000 0.209 333 L C 2.447 179.311 176.870 -0.010 0.000 1.083 333 L CA 0.564 55.364 54.840 -0.068 0.000 0.752 333 L CB -0.317 41.627 42.059 -0.193 0.000 0.899 333 L HN 0.193 nan 8.230 nan 0.000 0.433 334 L N -0.532 120.700 121.223 0.015 0.000 2.093 334 L HA -0.219 4.121 4.340 0.000 0.000 0.208 334 L C 2.485 179.437 176.870 0.136 0.000 1.085 334 L CA 1.323 56.198 54.840 0.058 0.000 0.755 334 L CB -0.326 41.754 42.059 0.034 0.000 0.904 334 L HN 0.245 nan 8.230 nan 0.000 0.435 335 I N -0.264 120.392 120.570 0.142 0.000 2.179 335 I HA -0.338 3.832 4.170 0.000 0.000 0.242 335 I C 2.476 178.729 176.117 0.228 0.000 1.088 335 I CA 1.367 62.824 61.300 0.262 0.000 1.357 335 I CB -0.213 37.915 38.000 0.213 0.000 1.051 335 I HN 0.207 nan 8.210 nan 0.000 0.409 336 L N 0.005 121.296 121.223 0.113 0.000 2.042 336 L HA -0.241 4.099 4.340 0.000 0.000 0.210 336 L C 2.652 179.570 176.870 0.080 0.000 1.076 336 L CA 1.653 56.526 54.840 0.055 0.000 0.749 336 L CB -0.877 41.195 42.059 0.022 0.000 0.893 336 L HN 0.287 nan 8.230 nan 0.000 0.432 337 T N -1.286 113.356 114.554 0.147 0.000 2.684 337 T HA -0.273 4.077 4.350 0.000 0.000 0.267 337 T C 1.294 176.090 174.700 0.159 0.000 1.036 337 T CA 1.841 64.049 62.100 0.180 0.000 1.148 337 T CB -0.432 68.554 68.868 0.197 0.000 0.863 337 T HN 0.542 nan 8.240 nan 0.000 0.436 338 W N 2.030 123.324 121.300 -0.011 0.000 2.355 338 W HA -0.073 4.587 4.660 0.000 0.000 0.309 338 W C 1.704 178.141 176.519 -0.137 0.000 1.206 338 W CA 0.462 57.768 57.345 -0.065 0.000 1.284 338 W CB -0.673 28.752 29.460 -0.059 0.000 1.145 338 W HN 0.052 nan 8.180 nan 0.000 0.502 339 I N 1.478 121.773 120.570 -0.458 0.000 2.208 339 I HA -0.216 3.954 4.170 0.000 0.000 0.245 339 I C 2.566 178.406 176.117 -0.461 0.000 1.097 339 I CA 1.937 62.819 61.300 -0.697 0.000 1.363 339 I CB -2.081 35.694 38.000 -0.375 0.000 1.051 339 I HN 0.248 nan 8.210 nan 0.000 0.413 340 G N 0.426 109.097 108.800 -0.215 0.000 2.462 340 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 340 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 340 G C 1.629 176.503 174.900 -0.044 0.000 1.121 340 G CA 1.148 46.199 45.100 -0.082 0.000 0.758 340 G HN 0.556 nan 8.290 nan 0.000 0.559 341 S N -1.009 114.611 115.700 -0.134 0.000 2.593 341 S HA 0.251 4.721 4.470 0.000 0.000 0.217 341 S C 0.791 175.239 174.600 -0.254 0.000 0.966 341 S CA -0.118 58.016 58.200 -0.111 0.000 0.914 341 S CB 0.200 63.375 63.200 -0.042 0.000 0.776 341 S HN 0.212 nan 8.310 nan 0.000 0.523 342 Q N 2.246 121.770 119.800 -0.461 0.000 2.215 342 Q HA 0.549 4.889 4.340 0.000 0.000 0.256 342 Q C -2.610 173.167 176.000 -0.372 0.000 0.972 342 Q CA -2.450 52.975 55.803 -0.630 0.000 0.889 342 Q CB 0.881 28.732 28.738 -1.478 0.000 1.281 342 Q HN 0.226 nan 8.270 nan 0.000 0.456 343 P HA 0.061 nan 4.420 nan 0.000 0.271 343 P C -0.342 176.968 177.300 0.018 0.000 1.233 343 P CA -0.241 62.836 63.100 -0.037 0.000 0.789 343 P CB 0.534 32.262 31.700 0.047 0.000 0.951 344 V N 1.362 121.289 119.914 0.021 0.000 2.223 344 V HA 0.183 4.303 4.120 0.000 0.000 0.249 344 V C 0.642 176.769 176.094 0.055 0.000 1.233 344 V CA 0.530 62.836 62.300 0.010 0.000 1.131 344 V CB -1.629 30.174 31.823 -0.033 0.000 1.298 344 V HN 0.523 nan 8.190 nan 0.000 0.498 345 E N 0.519 120.783 120.200 0.107 0.000 2.458 345 E HA 0.428 4.778 4.350 0.000 0.000 0.278 345 E C -1.137 175.472 176.600 0.016 0.000 1.004 345 E CA -1.159 55.285 56.400 0.073 0.000 0.823 345 E CB 1.977 31.720 29.700 0.072 0.000 1.396 345 E HN 0.645 nan 8.360 nan 0.000 0.463 346 H N 2.040 121.052 119.070 -0.097 0.000 2.732 346 H HA 0.127 4.683 4.556 0.000 0.000 0.351 346 H C -1.552 173.563 175.328 -0.354 0.000 1.090 346 H CA -1.205 54.749 56.048 -0.156 0.000 1.431 346 H CB 1.006 30.705 29.762 -0.105 0.000 1.447 346 H HN 0.220 nan 8.280 nan 0.000 0.582 347 P HA -0.044 nan 4.420 nan 0.000 0.251 347 P C 0.988 178.001 177.300 -0.478 0.000 1.223 347 P CA 0.588 62.990 63.100 -1.163 0.000 0.796 347 P CB 0.184 31.366 31.700 -0.864 0.000 1.068 348 F N 0.487 120.269 119.950 -0.279 0.000 2.154 348 F HA -0.188 4.339 4.527 0.000 0.000 0.301 348 F C 2.464 178.138 175.800 -0.210 0.000 1.087 348 F CA 0.557 58.383 58.000 -0.289 0.000 1.274 348 F CB -0.800 38.008 39.000 -0.320 0.000 1.009 348 F HN -0.195 nan 8.300 nan 0.000 0.485 349 I N -0.220 120.367 120.570 0.028 0.000 2.142 349 I HA -0.288 3.882 4.170 0.000 0.000 0.240 349 I C 2.456 178.578 176.117 0.008 0.000 1.078 349 I CA 1.219 62.527 61.300 0.012 0.000 1.343 349 I CB -0.450 37.569 38.000 0.031 0.000 1.046 349 I HN 0.132 nan 8.210 nan 0.000 0.405 350 I N 1.290 121.870 120.570 0.015 0.000 2.252 350 I HA -0.241 3.929 4.170 0.000 0.000 0.245 350 I C 2.298 178.428 176.117 0.022 0.000 1.102 350 I CA 1.613 62.931 61.300 0.030 0.000 1.385 350 I CB -0.277 37.760 38.000 0.062 0.000 1.064 350 I HN 0.078 nan 8.210 nan 0.000 0.414 351 I N 0.550 121.127 120.570 0.011 0.000 2.264 351 I HA -0.256 3.914 4.170 0.000 0.000 0.248 351 I C 2.530 178.665 176.117 0.031 0.000 1.111 351 I CA 1.477 62.804 61.300 0.046 0.000 1.382 351 I CB -1.296 36.756 38.000 0.088 0.000 1.060 351 I HN 0.404 nan 8.210 nan 0.000 0.418 352 G N 0.232 109.028 108.800 -0.008 0.000 2.421 352 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 352 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 352 G C 1.550 176.452 174.900 0.004 0.000 1.171 352 G CA 0.476 45.557 45.100 -0.031 0.000 0.775 352 G HN 0.426 nan 8.290 nan 0.000 0.543 353 Q N -0.624 119.185 119.800 0.014 0.000 2.167 353 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 353 Q C 2.693 178.728 176.000 0.057 0.000 0.970 353 Q CA 0.894 56.717 55.803 0.034 0.000 0.855 353 Q CB -0.161 28.593 28.738 0.027 0.000 0.911 353 Q HN 0.352 nan 8.270 nan 0.000 0.438 354 M N 0.049 119.681 119.600 0.054 0.000 2.099 354 M HA -0.056 4.424 4.480 0.000 0.000 0.262 354 M C 2.341 178.687 176.300 0.076 0.000 1.067 354 M CA 1.461 56.798 55.300 0.063 0.000 1.124 354 M CB -1.179 31.457 32.600 0.058 0.000 1.353 354 M HN 0.236 nan 8.290 nan 0.000 0.410 355 A N -0.063 122.800 122.820 0.073 0.000 1.933 355 A HA -0.097 4.223 4.320 0.000 0.000 0.218 355 A C 2.492 180.135 177.584 0.097 0.000 1.175 355 A CA 2.048 54.133 52.037 0.079 0.000 0.628 355 A CB -0.748 18.293 19.000 0.069 0.000 0.814 355 A HN 0.502 nan 8.150 nan 0.000 0.444 356 S N -0.569 115.190 115.700 0.098 0.000 2.368 356 S HA -0.098 4.372 4.470 0.000 0.000 0.224 356 S C 1.827 176.608 174.600 0.301 0.000 1.029 356 S CA 1.325 59.623 58.200 0.163 0.000 0.988 356 S CB -0.365 62.927 63.200 0.152 0.000 0.838 356 S HN 0.454 nan 8.310 nan 0.000 0.462 357 L N 2.316 123.670 121.223 0.218 0.000 2.093 357 L HA -0.052 4.288 4.340 0.000 0.000 0.208 357 L C 2.378 179.363 176.870 0.192 0.000 1.085 357 L CA 1.856 56.829 54.840 0.221 0.000 0.755 357 L CB -0.801 41.333 42.059 0.126 0.000 0.904 357 L HN 0.402 nan 8.230 nan 0.000 0.435 358 S N -2.039 113.740 115.700 0.133 0.000 2.428 358 S HA -0.229 4.241 4.470 0.000 0.000 0.230 358 S C 2.075 176.708 174.600 0.056 0.000 1.014 358 S CA 0.800 59.045 58.200 0.076 0.000 0.957 358 S CB -1.110 62.119 63.200 0.049 0.000 0.784 358 S HN 0.548 nan 8.310 nan 0.000 0.499 359 Y N 2.093 122.355 120.300 -0.063 0.000 2.097 359 Y HA -0.118 4.432 4.550 0.000 0.000 0.282 359 Y C 1.714 177.467 175.900 -0.246 0.000 1.152 359 Y CA 1.471 59.446 58.100 -0.209 0.000 1.136 359 Y CB -0.777 37.468 38.460 -0.358 0.000 0.975 359 Y HN 0.270 nan 8.280 nan 0.000 0.498 360 F N -0.504 119.436 119.950 -0.018 0.000 2.259 360 F HA -0.143 4.384 4.527 0.000 0.000 0.298 360 F C 2.376 178.123 175.800 -0.089 0.000 1.088 360 F CA 1.547 59.487 58.000 -0.100 0.000 1.358 360 F CB -0.755 38.273 39.000 0.047 0.000 1.040 360 F HN -0.042 nan 8.300 nan 0.000 0.505 361 T N 0.788 115.402 114.554 0.100 0.000 2.708 361 T HA -0.161 4.189 4.350 0.000 0.000 0.266 361 T C 2.101 176.776 174.700 -0.042 0.000 1.037 361 T CA 1.417 63.539 62.100 0.036 0.000 1.146 361 T CB -0.473 68.410 68.868 0.026 0.000 0.865 361 T HN 0.168 nan 8.240 nan 0.000 0.435 362 I N 0.663 121.166 120.570 -0.112 0.000 2.208 362 I HA -0.163 4.007 4.170 0.000 0.000 0.245 362 I C 2.272 178.307 176.117 -0.137 0.000 1.097 362 I CA 1.355 62.526 61.300 -0.214 0.000 1.363 362 I CB -0.357 37.477 38.000 -0.277 0.000 1.051 362 I HN 0.199 nan 8.210 nan 0.000 0.413 363 L N -0.309 120.859 121.223 -0.092 0.000 2.095 363 L HA -0.117 4.223 4.340 0.000 0.000 0.204 363 L C 2.391 179.292 176.870 0.050 0.000 1.080 363 L CA 0.983 55.840 54.840 0.028 0.000 0.759 363 L CB -0.285 41.681 42.059 -0.155 0.000 0.914 363 L HN 0.227 nan 8.230 nan 0.000 0.439 364 L N -0.921 120.324 121.223 0.037 0.000 2.127 364 L HA -0.070 4.270 4.340 0.000 0.000 0.203 364 L C 2.183 179.078 176.870 0.043 0.000 1.080 364 L CA 1.106 55.980 54.840 0.058 0.000 0.768 364 L CB -0.044 42.066 42.059 0.084 0.000 0.924 364 L HN 0.202 nan 8.230 nan 0.000 0.444 365 I N -1.178 119.407 120.570 0.024 0.000 2.900 365 I HA -0.106 4.064 4.170 0.000 0.000 0.251 365 I C 2.209 178.322 176.117 -0.008 0.000 1.102 365 I CA 0.304 61.609 61.300 0.010 0.000 1.457 365 I CB 0.053 38.056 38.000 0.004 0.000 1.285 365 I HN 0.051 nan 8.210 nan 0.000 0.459 366 L N 0.154 121.346 121.223 -0.052 0.000 1.994 366 L HA -0.195 4.145 4.340 0.000 0.000 0.208 366 L C 2.629 179.455 176.870 -0.074 0.000 1.071 366 L CA 1.799 56.578 54.840 -0.102 0.000 0.745 366 L CB -0.702 41.236 42.059 -0.202 0.000 0.892 366 L HN 0.166 nan 8.230 nan 0.000 0.431 367 F N 0.749 120.657 119.950 -0.069 0.000 2.065 367 F HA -0.194 4.333 4.527 0.000 0.000 0.298 367 F C 0.072 175.817 175.800 -0.092 0.000 1.112 367 F CA 1.671 59.620 58.000 -0.086 0.000 1.212 367 F CB -1.364 37.571 39.000 -0.108 0.000 0.975 367 F HN 0.154 nan 8.300 nan 0.000 0.476 368 P HA -0.105 nan 4.420 nan 0.000 0.218 368 P C 1.402 178.710 177.300 0.014 0.000 1.149 368 P CA 1.693 64.813 63.100 0.034 0.000 0.817 368 P CB -0.249 31.465 31.700 0.024 0.000 0.785 369 T N 0.769 115.333 114.554 0.016 0.000 2.701 369 T HA -0.058 4.292 4.350 0.000 0.000 0.263 369 T C 1.901 176.601 174.700 -0.001 0.000 1.040 369 T CA 0.978 63.078 62.100 0.001 0.000 1.147 369 T CB -0.544 68.320 68.868 -0.007 0.000 0.865 369 T HN -0.064 nan 8.240 nan 0.000 0.426 370 I N 1.637 122.207 120.570 0.000 0.000 2.264 370 I HA -0.098 4.072 4.170 0.000 0.000 0.248 370 I C 2.827 178.950 176.117 0.010 0.000 1.111 370 I CA 1.263 62.564 61.300 0.002 0.000 1.382 370 I CB -1.835 36.161 38.000 -0.006 0.000 1.060 370 I HN 0.308 nan 8.210 nan 0.000 0.418 371 G N 0.343 109.149 108.800 0.010 0.000 2.440 371 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 371 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 371 G C 1.698 176.575 174.900 -0.038 0.000 1.154 371 G CA 1.411 46.488 45.100 -0.038 0.000 0.767 371 G HN 0.323 nan 8.290 nan 0.000 0.552 372 T N 1.028 115.567 114.554 -0.025 0.000 2.708 372 T HA -0.114 4.236 4.350 0.000 0.000 0.266 372 T C 2.256 176.960 174.700 0.006 0.000 1.037 372 T CA 1.169 63.263 62.100 -0.011 0.000 1.146 372 T CB -0.288 68.576 68.868 -0.006 0.000 0.865 372 T HN 0.131 nan 8.240 nan 0.000 0.435 373 L N 1.576 122.802 121.223 0.005 0.000 1.990 373 L HA -0.134 4.206 4.340 0.000 0.000 0.213 373 L C 2.253 179.133 176.870 0.018 0.000 1.072 373 L CA 1.920 56.766 54.840 0.010 0.000 0.755 373 L CB -0.692 41.371 42.059 0.005 0.000 0.889 373 L HN 0.276 nan 8.230 nan 0.000 0.432 374 E N -0.789 119.422 120.200 0.018 0.000 2.204 374 E HA -0.204 4.146 4.350 0.000 0.000 0.195 374 E C 1.822 178.454 176.600 0.052 0.000 0.990 374 E CA 0.929 57.347 56.400 0.030 0.000 0.821 374 E CB -0.133 29.583 29.700 0.027 0.000 0.750 374 E HN 0.548 nan 8.360 nan 0.000 0.477 375 N N 0.747 119.480 118.700 0.055 0.000 2.188 375 N HA -0.106 4.634 4.740 0.000 0.000 0.184 375 N C 1.372 176.949 175.510 0.111 0.000 1.018 375 N CA 0.940 54.055 53.050 0.109 0.000 0.858 375 N CB 0.042 38.577 38.487 0.079 0.000 0.989 375 N HN 0.156 nan 8.380 nan 0.000 0.426 376 K N 0.318 120.753 120.400 0.059 0.000 2.057 376 K HA 0.067 4.387 4.320 0.000 0.000 0.206 376 K C 1.740 178.348 176.600 0.013 0.000 1.050 376 K CA 0.862 57.171 56.287 0.037 0.000 0.935 376 K CB -0.100 32.413 32.500 0.023 0.000 0.715 376 K HN 0.149 nan 8.250 nan 0.000 0.439 377 M N 0.676 120.285 119.600 0.014 0.000 2.700 377 M HA -0.049 4.431 4.480 0.000 0.000 0.249 377 M C 1.248 177.535 176.300 -0.021 0.000 1.082 377 M CA 0.946 56.245 55.300 -0.001 0.000 1.077 377 M CB 0.145 32.751 32.600 0.009 0.000 1.477 377 M HN 0.096 nan 8.290 nan 0.000 0.529 378 L N -0.833 120.374 121.223 -0.027 0.000 2.766 378 L HA 0.193 4.533 4.340 0.000 0.000 0.242 378 L C 0.224 176.924 176.870 -0.283 0.000 1.136 378 L CA -0.229 54.546 54.840 -0.108 0.000 0.933 378 L CB 0.144 42.206 42.059 0.004 0.000 1.241 378 L HN 0.333 nan 8.230 nan 0.000 0.522 379 N N 0.010 118.612 118.700 -0.162 0.000 2.746 379 N HA -0.252 4.488 4.740 0.000 0.000 0.250 379 N C -0.896 174.483 175.510 -0.219 0.000 1.055 379 N CA 0.691 53.641 53.050 -0.168 0.000 0.699 379 N CB -1.287 37.087 38.487 -0.188 0.000 0.919 379 N HN 0.373 nan 8.380 nan 0.000 0.548 380 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 380 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 380 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 380 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758