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 1trd_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 K N 1.886 122.288 120.400 0.004 0.000 2.328 3 K HA 0.750 5.094 4.320 0.039 0.000 0.246 3 K C -2.625 174.000 176.600 0.042 0.000 0.955 3 K CA -2.114 54.182 56.287 0.015 0.000 0.817 3 K CB 1.231 33.732 32.500 0.001 0.000 1.208 3 K HN 0.463 nan 8.250 nan 0.000 0.432 4 P HA -0.046 nan 4.420 nan 0.000 0.271 4 P C -0.887 176.460 177.300 0.079 0.000 1.244 4 P CA -0.506 62.630 63.100 0.059 0.000 0.793 4 P CB 0.424 32.162 31.700 0.064 0.000 0.984 5 Q N 1.679 121.524 119.800 0.075 0.000 2.262 5 Q HA 0.086 4.450 4.340 0.039 0.000 0.272 5 Q C -1.964 174.081 176.000 0.075 0.000 1.076 5 Q CA -1.550 54.297 55.803 0.074 0.000 0.905 5 Q CB 0.039 28.811 28.738 0.057 0.000 1.182 5 Q HN 0.244 nan 8.270 nan 0.000 0.390 6 P HA 0.080 nan 4.420 nan 0.000 0.270 6 P C -0.612 176.672 177.300 -0.027 0.000 1.227 6 P CA 0.393 63.526 63.100 0.056 0.000 0.788 6 P CB 0.722 32.425 31.700 0.004 0.000 0.926 7 I N -0.141 120.393 120.570 -0.060 0.000 2.686 7 I HA 0.565 4.759 4.170 0.039 0.000 0.295 7 I C -0.506 175.547 176.117 -0.105 0.000 1.114 7 I CA -1.100 60.142 61.300 -0.097 0.000 1.038 7 I CB 2.361 40.337 38.000 -0.041 0.000 1.238 7 I HN 0.283 nan 8.210 nan 0.000 0.420 8 A N 4.497 127.237 122.820 -0.133 0.000 2.466 8 A HA 0.858 5.202 4.320 0.039 0.000 0.291 8 A C -0.639 176.985 177.584 0.066 0.000 1.234 8 A CA -0.455 51.555 52.037 -0.046 0.000 0.752 8 A CB 0.965 19.818 19.000 -0.245 0.000 1.153 8 A HN 0.760 nan 8.150 nan 0.000 0.458 9 A N 1.814 124.724 122.820 0.150 0.000 2.304 9 A HA 0.811 5.154 4.320 0.039 0.000 0.323 9 A C 0.238 177.874 177.584 0.086 0.000 1.195 9 A CA 0.026 52.108 52.037 0.074 0.000 0.826 9 A CB 0.973 19.958 19.000 -0.024 0.000 1.184 9 A HN 2.017 nan 8.150 nan 0.000 0.496 10 A N 2.750 125.471 122.820 -0.165 0.000 2.249 10 A HA 0.567 4.911 4.320 0.039 0.000 0.314 10 A C -0.161 177.169 177.584 -0.422 0.000 1.290 10 A CA -0.592 51.166 52.037 -0.466 0.000 0.893 10 A CB 0.002 18.427 19.000 -0.958 0.000 1.165 10 A HN 0.754 nan 8.150 nan 0.000 0.530 11 N N 2.944 121.520 118.700 -0.208 0.000 2.546 11 N HA 0.156 4.919 4.740 0.039 0.000 0.238 11 N C -0.012 175.525 175.510 0.045 0.000 0.984 11 N CA -0.696 52.274 53.050 -0.133 0.000 0.935 11 N CB 0.318 38.756 38.487 -0.082 0.000 1.122 11 N HN 0.657 nan 8.380 nan 0.000 0.510 12 W N 3.407 124.639 121.300 -0.113 0.000 2.595 12 W HA 0.170 4.848 4.660 0.030 0.000 0.257 12 W C 1.105 177.569 176.519 -0.091 0.000 1.267 12 W CA -0.114 57.173 57.345 -0.097 0.000 1.300 12 W CB -0.506 28.906 29.460 -0.079 0.000 1.120 12 W HN 0.557 nan 8.180 nan 0.000 0.618 13 K N -1.625 118.827 120.400 0.086 0.000 1.705 13 K HA -0.336 4.007 4.320 0.039 0.000 0.508 13 K C -0.016 176.592 176.600 0.014 0.000 1.840 13 K CA 1.093 57.373 56.287 -0.012 0.000 0.816 13 K CB -1.526 30.965 32.500 -0.015 0.000 1.348 13 K HN -0.049 nan 8.250 nan 0.000 0.681 14 C N 3.385 122.690 119.300 0.008 0.000 2.305 14 C HA 0.304 4.788 4.460 0.039 0.000 0.378 14 C C -0.644 174.361 174.990 0.024 0.000 1.047 14 C CA -0.113 58.917 59.018 0.020 0.000 1.385 14 C CB -2.229 25.525 27.740 0.024 0.000 1.825 14 C HN 0.396 nan 8.230 nan 0.000 0.508 15 N N 2.252 120.975 118.700 0.037 0.000 2.859 15 N HA 0.609 5.373 4.740 0.039 0.000 0.250 15 N C -0.813 174.671 175.510 -0.043 0.000 1.341 15 N CA 0.065 53.104 53.050 -0.018 0.000 0.881 15 N CB 1.973 40.409 38.487 -0.084 0.000 1.516 15 N HN 0.830 nan 8.380 nan 0.000 0.503 16 G N 0.100 108.828 108.800 -0.121 0.000 2.653 16 G HA2 0.159 4.143 3.960 0.039 0.000 0.656 16 G HA3 0.159 4.143 3.960 0.039 0.000 0.656 16 G C -1.189 173.585 174.900 -0.210 0.000 1.419 16 G CA -0.385 44.542 45.100 -0.288 0.000 0.862 16 G HN 0.649 nan 8.290 nan 0.000 0.639 17 S N 0.912 116.443 115.700 -0.283 0.000 2.537 17 S HA 0.529 5.023 4.470 0.039 0.000 0.301 17 S C 1.372 175.817 174.600 -0.258 0.000 1.092 17 S CA 0.166 58.256 58.200 -0.184 0.000 1.048 17 S CB 1.831 64.956 63.200 -0.125 0.000 1.053 17 S HN 0.745 nan 8.310 nan 0.000 0.501 18 Q N 0.973 120.687 119.800 -0.143 0.000 2.242 18 Q HA -0.224 4.140 4.340 0.039 0.000 0.211 18 Q C 1.650 177.567 176.000 -0.138 0.000 0.992 18 Q CA 1.689 57.422 55.803 -0.117 0.000 0.889 18 Q CB -0.160 28.562 28.738 -0.027 0.000 0.913 18 Q HN 0.672 nan 8.270 nan 0.000 0.422 19 Q N 0.276 119.994 119.800 -0.136 0.000 1.911 19 Q HA -0.085 4.278 4.340 0.039 0.000 0.202 19 Q C 2.328 178.226 176.000 -0.170 0.000 0.976 19 Q CA 1.796 57.522 55.803 -0.127 0.000 0.845 19 Q CB -0.270 28.405 28.738 -0.105 0.000 0.903 19 Q HN 0.443 nan 8.270 nan 0.000 0.437 20 S N 1.057 116.638 115.700 -0.198 0.000 2.419 20 S HA -0.100 4.393 4.470 0.039 0.000 0.235 20 S C 2.151 176.554 174.600 -0.328 0.000 1.019 20 S CA 0.914 58.971 58.200 -0.237 0.000 0.982 20 S CB -0.525 62.530 63.200 -0.241 0.000 0.789 20 S HN 0.306 nan 8.310 nan 0.000 0.490 21 L N 1.164 122.154 121.223 -0.389 0.000 2.046 21 L HA -0.074 4.290 4.340 0.039 0.000 0.208 21 L C 2.929 179.615 176.870 -0.306 0.000 1.077 21 L CA 1.403 55.961 54.840 -0.470 0.000 0.747 21 L CB -1.260 40.490 42.059 -0.517 0.000 0.896 21 L HN 0.365 nan 8.230 nan 0.000 0.432 22 S N -0.339 115.224 115.700 -0.228 0.000 2.372 22 S HA -0.239 4.254 4.470 0.039 0.000 0.227 22 S C 1.858 176.346 174.600 -0.187 0.000 1.044 22 S CA 1.492 59.592 58.200 -0.167 0.000 1.050 22 S CB -0.164 62.960 63.200 -0.126 0.000 0.901 22 S HN 0.401 nan 8.310 nan 0.000 0.447 23 E N 0.180 120.261 120.200 -0.198 0.000 2.038 23 E HA -0.160 4.214 4.350 0.039 0.000 0.195 23 E C 2.091 178.545 176.600 -0.243 0.000 1.000 23 E CA 0.983 57.274 56.400 -0.183 0.000 0.803 23 E CB -0.227 29.375 29.700 -0.164 0.000 0.750 23 E HN 0.233 nan 8.360 nan 0.000 0.448 24 L N 1.358 122.381 121.223 -0.333 0.000 1.956 24 L HA -0.234 4.129 4.340 0.039 0.000 0.216 24 L C 2.377 178.767 176.870 -0.799 0.000 1.073 24 L CA 1.613 56.134 54.840 -0.531 0.000 0.762 24 L CB -1.098 40.655 42.059 -0.510 0.000 0.889 24 L HN 0.238 nan 8.230 nan 0.000 0.433 25 I N -0.585 119.637 120.570 -0.580 0.000 2.399 25 I HA -0.318 3.876 4.170 0.039 0.000 0.254 25 I C 2.001 177.945 176.117 -0.288 0.000 1.146 25 I CA 1.274 62.307 61.300 -0.445 0.000 1.412 25 I CB -0.493 37.397 38.000 -0.183 0.000 1.076 25 I HN 0.367 nan 8.210 nan 0.000 0.432 26 D N 0.817 121.078 120.400 -0.232 0.000 2.194 26 D HA -0.101 4.563 4.640 0.039 0.000 0.204 26 D C 2.178 178.432 176.300 -0.077 0.000 0.964 26 D CA 0.895 54.825 54.000 -0.117 0.000 0.846 26 D CB 0.132 40.881 40.800 -0.084 0.000 0.962 26 D HN 0.337 nan 8.370 nan 0.000 0.490 27 L N -0.348 120.794 121.223 -0.136 0.000 2.217 27 L HA -0.074 4.289 4.340 0.039 0.000 0.211 27 L C 1.852 178.828 176.870 0.177 0.000 1.107 27 L CA 1.174 56.008 54.840 -0.011 0.000 0.783 27 L CB -0.264 41.779 42.059 -0.025 0.000 0.919 27 L HN -0.200 nan 8.230 nan 0.000 0.442 28 F N 0.478 120.409 119.950 -0.031 0.000 2.128 28 F HA -0.034 4.517 4.527 0.039 0.000 0.295 28 F C 2.374 178.140 175.800 -0.056 0.000 1.100 28 F CA 0.683 58.623 58.000 -0.100 0.000 1.260 28 F CB -1.466 37.279 39.000 -0.426 0.000 1.009 28 F HN 0.213 nan 8.300 nan 0.000 0.476 29 N N -0.313 118.482 118.700 0.157 0.000 2.272 29 N HA -0.137 4.626 4.740 0.039 0.000 0.185 29 N C 1.718 177.359 175.510 0.219 0.000 1.014 29 N CA 1.090 54.250 53.050 0.183 0.000 0.870 29 N CB -0.380 38.156 38.487 0.081 0.000 0.975 29 N HN 0.074 nan 8.380 nan 0.000 0.433 30 S N -0.626 115.171 115.700 0.163 0.000 2.556 30 S HA 0.123 4.616 4.470 0.039 0.000 0.216 30 S C 0.194 174.886 174.600 0.153 0.000 0.970 30 S CA -0.105 58.177 58.200 0.138 0.000 0.912 30 S CB 0.328 63.581 63.200 0.088 0.000 0.790 30 S HN 0.181 nan 8.310 nan 0.000 0.504 31 T N 1.789 116.450 114.554 0.179 0.000 2.817 31 T HA 0.223 4.597 4.350 0.039 0.000 0.293 31 T C -0.078 174.700 174.700 0.130 0.000 0.964 31 T CA 0.015 62.191 62.100 0.127 0.000 1.085 31 T CB 1.398 70.339 68.868 0.122 0.000 0.921 31 T HN -0.038 nan 8.240 nan 0.000 0.502 32 S N 3.127 118.892 115.700 0.109 0.000 2.400 32 S HA 0.400 4.894 4.470 0.039 0.000 0.295 32 S C -0.095 174.553 174.600 0.080 0.000 1.113 32 S CA -0.643 57.632 58.200 0.124 0.000 1.064 32 S CB -0.518 62.735 63.200 0.088 0.000 0.990 32 S HN 0.508 nan 8.310 nan 0.000 0.502 33 I N 5.225 125.859 120.570 0.107 0.000 2.502 33 I HA 0.265 4.458 4.170 0.039 0.000 0.276 33 I C 0.084 176.209 176.117 0.014 0.000 1.057 33 I CA -0.317 60.987 61.300 0.006 0.000 1.163 33 I CB 0.852 38.786 38.000 -0.111 0.000 1.288 33 I HN 0.611 nan 8.210 nan 0.000 0.479 34 N N 4.399 123.122 118.700 0.039 0.000 2.295 34 N HA 0.070 4.834 4.740 0.039 0.000 0.221 34 N C 0.292 175.847 175.510 0.074 0.000 1.129 34 N CA -0.285 52.793 53.050 0.047 0.000 0.836 34 N CB 0.158 38.679 38.487 0.056 0.000 1.040 34 N HN 0.617 nan 8.380 nan 0.000 0.494 35 H N -1.079 117.979 119.070 -0.021 0.000 2.869 35 H HA 0.371 4.951 4.556 0.040 0.000 0.342 35 H C -1.491 173.813 175.328 -0.040 0.000 1.250 35 H CA -0.743 55.286 56.048 -0.031 0.000 1.217 35 H CB 1.585 31.321 29.762 -0.043 0.000 1.917 35 H HN -0.178 nan 8.280 nan 0.000 0.586 36 D N 1.151 121.576 120.400 0.042 0.000 2.428 36 D HA 0.344 5.007 4.640 0.039 0.000 0.221 36 D C -1.308 174.910 176.300 -0.136 0.000 1.123 36 D CA -0.201 53.757 54.000 -0.071 0.000 0.869 36 D CB 0.405 41.217 40.800 0.021 0.000 1.032 36 D HN 0.436 nan 8.370 nan 0.000 0.506 37 V N 3.665 123.378 119.914 -0.334 0.000 2.817 37 V HA 0.364 4.508 4.120 0.039 0.000 0.303 37 V C -1.605 174.316 176.094 -0.289 0.000 1.151 37 V CA -0.784 61.343 62.300 -0.290 0.000 0.929 37 V CB 2.062 33.628 31.823 -0.428 0.000 1.030 37 V HN 0.416 nan 8.190 nan 0.000 0.427 38 Q N 5.464 125.135 119.800 -0.216 0.000 2.337 38 Q HA 0.458 4.821 4.340 0.039 0.000 0.255 38 Q C -0.777 174.993 176.000 -0.384 0.000 0.997 38 Q CA 0.018 55.667 55.803 -0.255 0.000 0.925 38 Q CB 0.562 29.213 28.738 -0.145 0.000 1.212 38 Q HN 0.877 nan 8.270 nan 0.000 0.436 39 C N 4.126 123.092 119.300 -0.557 0.000 2.369 39 C HA 0.716 5.199 4.460 0.039 0.000 0.358 39 C C -0.167 174.532 174.990 -0.486 0.000 1.274 39 C CA -0.957 57.647 59.018 -0.690 0.000 1.935 39 C CB 0.018 26.854 27.740 -1.507 0.000 2.431 39 C HN 0.634 nan 8.230 nan 0.000 0.545 40 V N 3.922 123.657 119.914 -0.298 0.000 2.680 40 V HA 0.630 4.774 4.120 0.039 0.000 0.309 40 V C -0.356 175.633 176.094 -0.175 0.000 1.052 40 V CA -0.469 61.661 62.300 -0.284 0.000 0.908 40 V CB 1.857 33.392 31.823 -0.478 0.000 1.001 40 V HN 0.663 nan 8.190 nan 0.000 0.431 41 V N 3.240 123.031 119.914 -0.205 0.000 2.443 41 V HA 0.783 4.927 4.120 0.039 0.000 0.293 41 V C 0.006 175.836 176.094 -0.440 0.000 1.021 41 V CA -0.379 61.682 62.300 -0.398 0.000 0.848 41 V CB 1.756 33.385 31.823 -0.323 0.000 0.998 41 V HN 1.022 nan 8.190 nan 0.000 0.424 42 A N 3.992 126.482 122.820 -0.550 0.000 2.323 42 A HA 0.806 5.149 4.320 0.039 0.000 0.305 42 A C 0.125 177.548 177.584 -0.269 0.000 1.275 42 A CA -0.267 51.574 52.037 -0.327 0.000 0.804 42 A CB 1.107 19.989 19.000 -0.195 0.000 1.152 42 A HN 0.945 nan 8.150 nan 0.000 0.487 43 S N 1.654 117.306 115.700 -0.080 0.000 2.745 43 S HA 0.743 5.236 4.470 0.039 0.000 0.292 43 S C 0.554 175.202 174.600 0.080 0.000 1.133 43 S CA 0.184 58.544 58.200 0.268 0.000 0.998 43 S CB 0.766 64.240 63.200 0.456 0.000 1.087 43 S HN 1.464 nan 8.310 nan 0.000 0.551 44 T N -0.606 114.033 114.554 0.142 0.000 2.855 44 T HA 0.184 4.557 4.350 0.039 0.000 0.314 44 T C 0.762 175.421 174.700 -0.068 0.000 1.077 44 T CA -0.220 61.845 62.100 -0.059 0.000 1.095 44 T CB -0.435 68.410 68.868 -0.038 0.000 0.987 44 T HN 0.477 nan 8.240 nan 0.000 0.546 45 F N 0.939 120.854 119.950 -0.059 0.000 2.236 45 F HA -0.047 4.500 4.527 0.033 0.000 0.302 45 F C 2.539 178.255 175.800 -0.140 0.000 1.073 45 F CA 0.732 58.672 58.000 -0.099 0.000 1.336 45 F CB -1.042 37.882 39.000 -0.126 0.000 1.040 45 F HN 0.364 nan 8.300 nan 0.000 0.507 46 V N -0.751 119.148 119.914 -0.024 0.000 2.453 46 V HA -0.263 3.881 4.120 0.039 0.000 0.247 46 V C 1.622 177.651 176.094 -0.108 0.000 1.048 46 V CA 1.873 64.076 62.300 -0.161 0.000 1.049 46 V CB -0.839 30.793 31.823 -0.320 0.000 0.672 46 V HN 0.430 nan 8.190 nan 0.000 0.457 47 H N -0.784 118.345 119.070 0.098 0.000 2.547 47 H HA 0.185 4.759 4.556 0.030 0.000 0.266 47 H C 1.964 177.387 175.328 0.158 0.000 0.988 47 H CA -0.003 56.116 56.048 0.118 0.000 1.147 47 H CB -0.040 29.796 29.762 0.123 0.000 1.365 47 H HN 0.305 nan 8.280 nan 0.000 0.589 48 L N 0.261 121.636 121.223 0.253 0.000 2.056 48 L HA -0.152 4.212 4.340 0.039 0.000 0.207 48 L C 2.746 179.838 176.870 0.371 0.000 1.078 48 L CA 0.849 55.870 54.840 0.302 0.000 0.749 48 L CB -0.447 41.811 42.059 0.331 0.000 0.901 48 L HN 0.415 nan 8.230 nan 0.000 0.433 49 A N 0.918 123.976 122.820 0.397 0.000 1.892 49 A HA -0.295 4.049 4.320 0.039 0.000 0.218 49 A C 2.346 180.057 177.584 0.212 0.000 1.188 49 A CA 2.410 54.678 52.037 0.385 0.000 0.631 49 A CB -0.622 18.587 19.000 0.349 0.000 0.822 49 A HN 0.579 nan 8.150 nan 0.000 0.447 50 M N -1.326 118.388 119.600 0.190 0.000 2.319 50 M HA -0.041 4.462 4.480 0.039 0.000 0.265 50 M C 1.698 178.066 176.300 0.113 0.000 1.068 50 M CA 2.190 57.569 55.300 0.130 0.000 1.118 50 M CB -0.771 31.899 32.600 0.118 0.000 1.395 50 M HN 0.192 nan 8.290 nan 0.000 0.435 51 T N 1.061 115.706 114.554 0.152 0.000 2.770 51 T HA -0.092 4.282 4.350 0.039 0.000 0.263 51 T C 1.755 176.509 174.700 0.090 0.000 1.039 51 T CA 1.780 63.958 62.100 0.130 0.000 1.142 51 T CB -0.238 68.729 68.868 0.166 0.000 0.868 51 T HN 0.466 nan 8.240 nan 0.000 0.435 52 K N 1.056 121.518 120.400 0.104 0.000 2.074 52 K HA -0.196 4.148 4.320 0.039 0.000 0.209 52 K C 2.399 179.021 176.600 0.036 0.000 1.048 52 K CA 1.624 57.949 56.287 0.063 0.000 0.926 52 K CB -0.040 32.486 32.500 0.044 0.000 0.713 52 K HN 0.443 nan 8.250 nan 0.000 0.444 53 E N 0.234 120.460 120.200 0.045 0.000 2.112 53 E HA -0.179 4.194 4.350 0.039 0.000 0.190 53 E C 1.805 178.418 176.600 0.022 0.000 0.979 53 E CA 0.898 57.315 56.400 0.028 0.000 0.814 53 E CB 0.134 29.855 29.700 0.035 0.000 0.762 53 E HN 0.356 nan 8.360 nan 0.000 0.460 54 R N 0.102 120.617 120.500 0.025 0.000 2.437 54 R HA 0.216 4.580 4.340 0.039 0.000 0.257 54 R C 0.399 176.702 176.300 0.006 0.000 0.927 54 R CA -0.221 55.886 56.100 0.011 0.000 1.078 54 R CB 0.185 30.486 30.300 0.002 0.000 1.161 54 R HN 0.075 nan 8.270 nan 0.000 0.529 55 L N 2.352 123.583 121.223 0.013 0.000 2.334 55 L HA 0.222 4.586 4.340 0.039 0.000 0.286 55 L C -0.049 176.840 176.870 0.031 0.000 1.108 55 L CA -0.037 54.804 54.840 0.002 0.000 0.875 55 L CB 1.412 43.468 42.059 -0.005 0.000 1.246 55 L HN 0.306 nan 8.230 nan 0.000 0.439 56 S N 1.480 117.206 115.700 0.043 0.000 2.492 56 S HA 0.023 4.517 4.470 0.039 0.000 0.218 56 S C 0.741 175.397 174.600 0.093 0.000 1.016 56 S CA -0.204 58.029 58.200 0.054 0.000 0.916 56 S CB -0.092 63.127 63.200 0.032 0.000 0.791 56 S HN 0.590 nan 8.310 nan 0.000 0.513 57 H N 3.501 122.610 119.070 0.065 0.000 3.187 57 H HA 0.013 4.591 4.556 0.037 0.000 0.286 57 H C -1.999 173.443 175.328 0.190 0.000 0.944 57 H CA -0.775 55.368 56.048 0.158 0.000 1.429 57 H CB 1.013 30.939 29.762 0.274 0.000 1.483 57 H HN 0.093 nan 8.280 nan 0.000 0.555 58 P HA -0.069 nan 4.420 nan 0.000 0.228 58 P C 1.010 178.377 177.300 0.110 0.000 1.151 58 P CA 0.847 63.953 63.100 0.010 0.000 0.770 58 P CB 0.352 31.994 31.700 -0.097 0.000 0.786 59 K N -1.573 119.022 120.400 0.325 0.000 2.444 59 K HA 0.182 4.525 4.320 0.039 0.000 0.193 59 K C -0.031 176.534 176.600 -0.058 0.000 1.024 59 K CA 0.029 56.394 56.287 0.130 0.000 1.077 59 K CB -0.342 32.234 32.500 0.127 0.000 0.833 59 K HN 0.068 nan 8.250 nan 0.000 0.517 60 F N -0.328 119.647 119.950 0.042 0.000 2.508 60 F HA 0.365 4.919 4.527 0.044 0.000 0.325 60 F C 0.006 175.757 175.800 -0.082 0.000 1.090 60 F CA -1.156 56.812 58.000 -0.055 0.000 0.945 60 F CB 1.532 40.531 39.000 -0.002 0.000 1.156 60 F HN -0.284 nan 8.300 nan 0.000 0.463 61 V N 1.407 121.325 119.914 0.007 0.000 3.046 61 V HA 0.786 4.929 4.120 0.039 0.000 0.316 61 V C -0.651 175.404 176.094 -0.065 0.000 1.104 61 V CA -1.115 61.151 62.300 -0.056 0.000 1.006 61 V CB 1.842 33.529 31.823 -0.227 0.000 1.058 61 V HN 0.595 nan 8.190 nan 0.000 0.440 62 I N 0.714 121.280 120.570 -0.007 0.000 2.498 62 I HA 1.008 5.202 4.170 0.039 0.000 0.301 62 I C 0.131 176.271 176.117 0.038 0.000 0.984 62 I CA -0.957 60.343 61.300 0.000 0.000 1.204 62 I CB 1.085 39.118 38.000 0.055 0.000 1.362 62 I HN 1.124 nan 8.210 nan 0.000 0.471 63 A N 3.584 126.407 122.820 0.005 0.000 2.498 63 A HA 0.981 5.325 4.320 0.039 0.000 0.298 63 A C -0.636 176.971 177.584 0.038 0.000 1.075 63 A CA -0.442 51.644 52.037 0.082 0.000 0.714 63 A CB 1.304 20.344 19.000 0.067 0.000 1.299 63 A HN 1.294 nan 8.150 nan 0.000 0.407 64 A N -0.038 122.829 122.820 0.077 0.000 2.282 64 A HA 0.607 4.951 4.320 0.039 0.000 0.319 64 A C 0.328 177.841 177.584 -0.119 0.000 1.121 64 A CA -0.464 51.545 52.037 -0.046 0.000 0.836 64 A CB 0.588 19.613 19.000 0.041 0.000 1.146 64 A HN 0.836 nan 8.150 nan 0.000 0.494 65 Q N -0.141 119.481 119.800 -0.297 0.000 2.360 65 Q HA 0.138 4.501 4.340 0.039 0.000 0.202 65 Q C -0.115 175.770 176.000 -0.191 0.000 0.915 65 Q CA 0.430 56.087 55.803 -0.244 0.000 0.943 65 Q CB 0.175 28.745 28.738 -0.279 0.000 1.064 65 Q HN 0.719 nan 8.270 nan 0.000 0.511 66 N N -0.865 117.734 118.700 -0.169 0.000 4.016 66 N HA 0.482 5.245 4.740 0.039 0.000 0.227 66 N C -2.178 173.385 175.510 0.088 0.000 1.337 66 N CA 0.180 53.204 53.050 -0.043 0.000 0.817 66 N CB 0.544 39.009 38.487 -0.037 0.000 1.469 66 N HN -0.013 nan 8.380 nan 0.000 0.448 67 A N -0.130 122.722 122.820 0.054 0.000 2.489 67 A HA 0.572 4.916 4.320 0.039 0.000 0.293 67 A C -1.484 176.058 177.584 -0.071 0.000 1.004 67 A CA -0.366 51.697 52.037 0.043 0.000 0.626 67 A CB -0.118 18.890 19.000 0.013 0.000 1.345 67 A HN 1.027 nan 8.150 nan 0.000 0.447 68 I N -2.205 118.294 120.570 -0.118 0.000 2.982 68 I HA 0.836 5.029 4.170 0.039 0.000 0.312 68 I C 1.015 177.018 176.117 -0.190 0.000 1.041 68 I CA -0.451 60.738 61.300 -0.185 0.000 1.053 68 I CB 1.922 39.747 38.000 -0.291 0.000 1.248 68 I HN 0.890 nan 8.210 nan 0.000 0.471 69 A N 2.690 125.389 122.820 -0.202 0.000 1.855 69 A HA 0.151 4.494 4.320 0.039 0.000 0.213 69 A C 1.053 178.562 177.584 -0.125 0.000 1.195 69 A CA 0.918 52.860 52.037 -0.159 0.000 0.610 69 A CB -0.192 18.726 19.000 -0.137 0.000 0.837 69 A HN 0.778 nan 8.150 nan 0.000 0.444 70 K N -0.226 120.086 120.400 -0.147 0.000 2.281 70 K HA 0.575 4.918 4.320 0.039 0.000 0.242 70 K C -0.672 175.907 176.600 -0.035 0.000 0.971 70 K CA -0.556 55.694 56.287 -0.061 0.000 0.834 70 K CB 1.805 34.303 32.500 -0.004 0.000 1.181 70 K HN 0.139 nan 8.250 nan 0.000 0.435 71 S N -0.160 115.584 115.700 0.073 0.000 2.614 71 S HA 0.669 5.163 4.470 0.039 0.000 0.265 71 S C 0.350 175.148 174.600 0.330 0.000 1.303 71 S CA 0.406 58.700 58.200 0.156 0.000 1.000 71 S CB 1.168 64.420 63.200 0.087 0.000 0.935 71 S HN 0.890 nan 8.310 nan 0.000 0.551 72 G N 0.135 109.103 108.800 0.280 0.000 2.240 72 G HA2 0.311 4.294 3.960 0.039 0.000 0.199 72 G HA3 0.311 4.294 3.960 0.039 0.000 0.199 72 G C -0.956 173.784 174.900 -0.265 0.000 1.342 72 G CA -0.303 44.832 45.100 0.059 0.000 1.145 72 G HN 1.089 nan 8.290 nan 0.000 0.477 73 A N 0.247 122.600 122.820 -0.778 0.000 3.015 73 A HA 0.693 5.036 4.320 0.039 0.000 0.293 73 A C -0.662 176.222 177.584 -1.167 0.000 1.572 73 A CA -0.099 51.495 52.037 -0.737 0.000 1.274 73 A CB -1.248 17.469 19.000 -0.472 0.000 1.156 73 A HN 1.175 nan 8.150 nan 0.000 0.562 74 F N 0.455 120.383 119.950 -0.037 0.000 2.660 74 F HA 0.244 4.794 4.527 0.038 0.000 0.352 74 F C 0.590 176.357 175.800 -0.055 0.000 1.257 74 F CA -0.885 57.091 58.000 -0.040 0.000 1.200 74 F CB 0.022 38.999 39.000 -0.038 0.000 1.473 74 F HN 0.132 nan 8.300 nan 0.000 0.561 75 T N 1.510 116.088 114.554 0.039 0.000 2.866 75 T HA 0.325 4.698 4.350 0.039 0.000 0.293 75 T C 1.258 175.963 174.700 0.008 0.000 1.005 75 T CA 1.724 63.825 62.100 0.002 0.000 1.162 75 T CB 0.451 69.307 68.868 -0.019 0.000 0.968 75 T HN 1.091 nan 8.240 nan 0.000 0.530 76 G N 2.872 111.654 108.800 -0.031 0.000 2.217 76 G HA2 -0.195 3.788 3.960 0.039 0.000 0.246 76 G HA3 -0.195 3.788 3.960 0.039 0.000 0.246 76 G C 0.047 174.887 174.900 -0.100 0.000 0.990 76 G CA -0.257 44.809 45.100 -0.058 0.000 0.627 76 G HN 0.625 nan 8.290 nan 0.000 0.522 77 E N -0.088 120.073 120.200 -0.065 0.000 2.283 77 E HA 0.630 5.003 4.350 0.039 0.000 0.271 77 E C -0.089 176.382 176.600 -0.216 0.000 1.031 77 E CA -0.524 55.809 56.400 -0.112 0.000 0.868 77 E CB 2.114 31.804 29.700 -0.016 0.000 1.094 77 E HN 0.188 nan 8.360 nan 0.000 0.401 78 V N 1.770 121.469 119.914 -0.358 0.000 2.459 78 V HA 0.289 4.432 4.120 0.039 0.000 0.295 78 V C 0.297 176.280 176.094 -0.185 0.000 1.029 78 V CA -0.553 61.511 62.300 -0.393 0.000 0.874 78 V CB 1.721 33.026 31.823 -0.864 0.000 0.985 78 V HN 0.752 nan 8.190 nan 0.000 0.438 79 S N 4.503 120.135 115.700 -0.113 0.000 2.681 79 S HA 0.570 5.064 4.470 0.039 0.000 0.299 79 S C 0.935 175.505 174.600 -0.050 0.000 1.113 79 S CA -0.754 57.396 58.200 -0.083 0.000 1.013 79 S CB 1.310 64.476 63.200 -0.057 0.000 1.076 79 S HN 0.477 nan 8.310 nan 0.000 0.534 80 L N 0.585 121.747 121.223 -0.101 0.000 2.081 80 L HA -0.011 4.353 4.340 0.039 0.000 0.212 80 L C -0.776 176.153 176.870 0.099 0.000 1.080 80 L CA 1.243 55.995 54.840 -0.147 0.000 0.754 80 L CB -1.667 40.220 42.059 -0.288 0.000 0.893 80 L HN 0.536 nan 8.230 nan 0.000 0.433 81 P HA -0.130 nan 4.420 nan 0.000 0.216 81 P C 1.897 179.287 177.300 0.150 0.000 1.153 81 P CA 1.419 64.597 63.100 0.130 0.000 0.844 81 P CB 0.088 31.836 31.700 0.081 0.000 0.787 82 I N -1.193 119.443 120.570 0.111 0.000 2.286 82 I HA -0.203 3.990 4.170 0.039 0.000 0.248 82 I C 2.419 178.660 176.117 0.207 0.000 1.115 82 I CA 1.079 62.448 61.300 0.116 0.000 1.392 82 I CB -0.521 37.495 38.000 0.026 0.000 1.065 82 I HN -0.127 nan 8.210 nan 0.000 0.418 83 L N 0.321 121.688 121.223 0.240 0.000 2.012 83 L HA -0.272 4.092 4.340 0.039 0.000 0.210 83 L C 2.656 179.783 176.870 0.428 0.000 1.073 83 L CA 1.443 56.505 54.840 0.371 0.000 0.748 83 L CB -0.570 41.739 42.059 0.417 0.000 0.891 83 L HN 0.202 nan 8.230 nan 0.000 0.431 84 K N 0.626 121.283 120.400 0.429 0.000 1.985 84 K HA -0.241 4.102 4.320 0.039 0.000 0.210 84 K C 1.840 178.531 176.600 0.152 0.000 1.047 84 K CA 1.984 58.404 56.287 0.221 0.000 0.932 84 K CB -0.742 31.888 32.500 0.217 0.000 0.716 84 K HN 0.322 nan 8.250 nan 0.000 0.439 85 D N -0.923 119.583 120.400 0.176 0.000 2.221 85 D HA -0.198 4.465 4.640 0.039 0.000 0.204 85 D C 1.695 178.089 176.300 0.157 0.000 0.982 85 D CA 0.754 54.834 54.000 0.133 0.000 0.857 85 D CB -0.070 40.809 40.800 0.131 0.000 0.934 85 D HN 0.243 nan 8.370 nan 0.000 0.475 86 F N 0.766 120.759 119.950 0.071 0.000 2.325 86 F HA 0.118 4.658 4.527 0.020 0.000 0.299 86 F C 1.769 177.605 175.800 0.060 0.000 1.090 86 F CA 1.723 59.766 58.000 0.071 0.000 1.392 86 F CB 0.070 39.129 39.000 0.098 0.000 1.053 86 F HN 0.176 nan 8.300 nan 0.000 0.521 87 G N 0.480 109.318 108.800 0.063 0.000 2.145 87 G HA2 -0.141 3.843 3.960 0.039 0.000 0.176 87 G HA3 -0.141 3.843 3.960 0.039 0.000 0.176 87 G C -0.637 174.284 174.900 0.034 0.000 1.013 87 G CA -0.003 45.079 45.100 -0.030 0.000 0.689 87 G HN 0.263 nan 8.290 nan 0.000 0.506 88 V N 1.129 121.123 119.914 0.134 0.000 2.347 88 V HA 0.395 4.539 4.120 0.039 0.000 0.280 88 V C 0.757 176.846 176.094 -0.008 0.000 1.021 88 V CA -0.695 61.714 62.300 0.181 0.000 0.847 88 V CB 1.535 33.570 31.823 0.353 0.000 0.990 88 V HN 0.267 nan 8.190 nan 0.000 0.444 89 N N 2.574 121.260 118.700 -0.022 0.000 2.388 89 N HA 0.065 4.829 4.740 0.039 0.000 0.176 89 N C -0.168 175.295 175.510 -0.077 0.000 1.062 89 N CA 0.420 53.321 53.050 -0.248 0.000 0.895 89 N CB 0.477 38.903 38.487 -0.101 0.000 1.018 89 N HN 0.636 nan 8.380 nan 0.000 0.456 90 W N 0.552 121.900 121.300 0.079 0.000 2.736 90 W HA 0.695 5.377 4.660 0.037 0.000 0.355 90 W C -0.457 176.201 176.519 0.232 0.000 1.102 90 W CA -0.595 56.844 57.345 0.155 0.000 1.164 90 W CB 1.495 30.996 29.460 0.067 0.000 1.422 90 W HN -0.311 nan 8.180 nan 0.000 0.572 91 I N 1.269 122.117 120.570 0.463 0.000 2.739 91 I HA 0.268 4.461 4.170 0.039 0.000 0.288 91 I C -1.352 174.863 176.117 0.162 0.000 1.582 91 I CA -0.723 60.731 61.300 0.257 0.000 1.035 91 I CB 0.946 39.052 38.000 0.177 0.000 1.432 91 I HN 0.096 nan 8.210 nan 0.000 0.444 92 V N 7.093 127.061 119.914 0.089 0.000 2.775 92 V HA 0.473 4.616 4.120 0.039 0.000 0.299 92 V C -0.024 176.079 176.094 0.016 0.000 1.062 92 V CA -0.122 62.211 62.300 0.054 0.000 1.063 92 V CB 1.214 33.049 31.823 0.019 0.000 0.994 92 V HN 0.505 nan 8.190 nan 0.000 0.483 93 L N 2.442 123.675 121.223 0.017 0.000 2.549 93 L HA 0.642 5.006 4.340 0.039 0.000 0.259 93 L C 0.581 177.455 176.870 0.007 0.000 0.934 93 L CA 0.052 54.889 54.840 -0.004 0.000 0.865 93 L CB 2.098 44.135 42.059 -0.037 0.000 1.352 93 L HN 0.871 nan 8.230 nan 0.000 0.410 94 G N 0.418 109.226 108.800 0.012 0.000 2.176 94 G HA2 -0.238 3.745 3.960 0.039 0.000 0.232 94 G HA3 -0.238 3.745 3.960 0.039 0.000 0.232 94 G C 0.349 175.252 174.900 0.005 0.000 0.986 94 G CA 0.082 45.182 45.100 0.000 0.000 0.643 94 G HN 0.783 nan 8.290 nan 0.000 0.522 95 H N 1.952 120.989 119.070 -0.053 0.000 3.177 95 H HA 0.104 4.685 4.556 0.041 0.000 0.313 95 H C 2.133 177.410 175.328 -0.085 0.000 0.983 95 H CA 1.418 57.425 56.048 -0.069 0.000 1.358 95 H CB 0.740 30.464 29.762 -0.064 0.000 1.294 95 H HN 0.472 nan 8.280 nan 0.000 0.587 96 S N 3.144 118.486 115.700 -0.597 0.000 2.423 96 S HA -0.223 4.271 4.470 0.039 0.000 0.238 96 S C 1.538 176.012 174.600 -0.210 0.000 1.028 96 S CA 1.673 59.651 58.200 -0.370 0.000 1.000 96 S CB -0.100 62.828 63.200 -0.453 0.000 0.797 96 S HN 0.757 nan 8.310 nan 0.000 0.487 97 E N 0.878 121.121 120.200 0.072 0.000 2.208 97 E HA 0.015 4.389 4.350 0.039 0.000 0.193 97 E C 2.369 178.890 176.600 -0.131 0.000 0.988 97 E CA 0.677 57.013 56.400 -0.108 0.000 0.828 97 E CB 0.002 29.755 29.700 0.088 0.000 0.763 97 E HN 0.512 nan 8.360 nan 0.000 0.478 98 R N 0.058 120.618 120.500 0.100 0.000 2.223 98 R HA 0.159 4.523 4.340 0.039 0.000 0.198 98 R C 2.042 178.402 176.300 0.100 0.000 0.984 98 R CA 0.146 56.377 56.100 0.219 0.000 1.018 98 R CB 0.091 30.480 30.300 0.149 0.000 0.945 98 R HN 0.063 nan 8.270 nan 0.000 0.479 99 R N 0.721 121.221 120.500 -0.001 0.000 2.062 99 R HA 0.062 4.425 4.340 0.039 0.000 0.226 99 R C 2.259 178.517 176.300 -0.069 0.000 1.125 99 R CA 1.300 57.380 56.100 -0.033 0.000 0.966 99 R CB -0.154 30.105 30.300 -0.067 0.000 0.861 99 R HN 0.116 nan 8.270 nan 0.000 0.433 100 A N 0.410 123.134 122.820 -0.159 0.000 1.854 100 A HA -0.143 4.200 4.320 0.039 0.000 0.214 100 A C 1.622 179.127 177.584 -0.132 0.000 1.192 100 A CA 1.188 53.115 52.037 -0.185 0.000 0.611 100 A CB -0.444 18.414 19.000 -0.237 0.000 0.832 100 A HN 0.352 nan 8.150 nan 0.000 0.442 101 Y N -2.650 117.552 120.300 -0.163 0.000 2.503 101 Y HA 0.168 4.741 4.550 0.038 0.000 0.277 101 Y C 1.622 177.099 175.900 -0.705 0.000 1.102 101 Y CA -0.085 57.724 58.100 -0.485 0.000 1.261 101 Y CB -0.720 37.269 38.460 -0.785 0.000 1.096 101 Y HN 0.368 nan 8.280 nan 0.000 0.546 102 Y N 0.033 120.414 120.300 0.136 0.000 2.466 102 Y HA 0.449 5.024 4.550 0.042 0.000 0.272 102 Y C 1.808 177.739 175.900 0.052 0.000 1.169 102 Y CA -0.322 57.834 58.100 0.093 0.000 1.285 102 Y CB -0.176 38.338 38.460 0.091 0.000 1.078 102 Y HN 0.180 nan 8.280 nan 0.000 0.523 103 G N 0.793 109.631 108.800 0.064 0.000 2.171 103 G HA2 -0.276 3.707 3.960 0.039 0.000 0.238 103 G HA3 -0.276 3.707 3.960 0.039 0.000 0.238 103 G C -0.235 174.691 174.900 0.044 0.000 1.039 103 G CA -0.280 44.848 45.100 0.045 0.000 0.759 103 G HN 0.435 nan 8.290 nan 0.000 0.501 104 E N 1.772 121.999 120.200 0.045 0.000 1.963 104 E HA 0.386 4.759 4.350 0.039 0.000 0.274 104 E C 1.207 177.809 176.600 0.004 0.000 1.061 104 E CA 0.283 56.700 56.400 0.028 0.000 0.847 104 E CB 0.477 30.201 29.700 0.041 0.000 1.083 104 E HN 0.513 nan 8.360 nan 0.000 0.402 105 T N 0.811 115.366 114.554 0.000 0.000 2.788 105 T HA 0.119 4.493 4.350 0.039 0.000 0.280 105 T C 1.254 175.946 174.700 -0.014 0.000 0.984 105 T CA -0.759 61.336 62.100 -0.007 0.000 0.972 105 T CB 0.797 69.663 68.868 -0.003 0.000 1.039 105 T HN 0.177 nan 8.240 nan 0.000 0.530 106 N N 1.193 119.883 118.700 -0.016 0.000 2.021 106 N HA -0.153 4.611 4.740 0.039 0.000 0.198 106 N C 1.731 177.230 175.510 -0.018 0.000 1.041 106 N CA 1.926 54.964 53.050 -0.020 0.000 0.862 106 N CB -0.787 37.689 38.487 -0.018 0.000 1.048 106 N HN 0.735 nan 8.380 nan 0.000 0.427 107 E N 1.036 121.229 120.200 -0.012 0.000 2.049 107 E HA -0.124 4.249 4.350 0.039 0.000 0.198 107 E C 2.168 178.757 176.600 -0.018 0.000 1.007 107 E CA 0.828 57.221 56.400 -0.011 0.000 0.809 107 E CB -0.500 29.197 29.700 -0.005 0.000 0.749 107 E HN 0.429 nan 8.360 nan 0.000 0.450 108 I N 0.568 121.128 120.570 -0.017 0.000 2.163 108 I HA -0.276 3.918 4.170 0.039 0.000 0.243 108 I C 2.175 178.272 176.117 -0.034 0.000 1.085 108 I CA 1.169 62.455 61.300 -0.023 0.000 1.347 108 I CB -0.699 37.292 38.000 -0.015 0.000 1.044 108 I HN 0.029 nan 8.210 nan 0.000 0.408 109 V N 1.382 121.278 119.914 -0.031 0.000 2.332 109 V HA -0.291 3.852 4.120 0.039 0.000 0.248 109 V C 2.856 178.919 176.094 -0.052 0.000 1.055 109 V CA 1.910 64.186 62.300 -0.040 0.000 1.038 109 V CB -1.439 30.362 31.823 -0.036 0.000 0.651 109 V HN 0.485 nan 8.190 nan 0.000 0.450 110 A N 0.968 123.762 122.820 -0.044 0.000 1.873 110 A HA -0.290 4.053 4.320 0.039 0.000 0.218 110 A C 1.962 179.512 177.584 -0.056 0.000 1.193 110 A CA 2.303 54.311 52.037 -0.048 0.000 0.629 110 A CB -0.841 18.142 19.000 -0.028 0.000 0.826 110 A HN 0.582 nan 8.150 nan 0.000 0.447 111 D N -0.255 120.116 120.400 -0.048 0.000 2.178 111 D HA -0.111 4.553 4.640 0.039 0.000 0.201 111 D C 1.852 178.109 176.300 -0.072 0.000 0.980 111 D CA 1.293 55.262 54.000 -0.053 0.000 0.842 111 D CB -0.298 40.476 40.800 -0.044 0.000 0.948 111 D HN 0.514 nan 8.370 nan 0.000 0.472 112 K N 0.449 120.802 120.400 -0.079 0.000 2.001 112 K HA -0.051 4.292 4.320 0.039 0.000 0.208 112 K C 2.240 178.772 176.600 -0.113 0.000 1.048 112 K CA 0.649 56.876 56.287 -0.100 0.000 0.932 112 K CB -0.211 32.236 32.500 -0.089 0.000 0.715 112 K HN -0.011 nan 8.250 nan 0.000 0.437 113 V N 1.658 121.510 119.914 -0.103 0.000 2.287 113 V HA -0.301 3.843 4.120 0.039 0.000 0.248 113 V C 2.419 178.437 176.094 -0.125 0.000 1.053 113 V CA 2.092 64.320 62.300 -0.120 0.000 1.027 113 V CB -0.853 30.892 31.823 -0.130 0.000 0.646 113 V HN 0.378 nan 8.190 nan 0.000 0.447 114 A N 0.175 122.929 122.820 -0.109 0.000 1.873 114 A HA -0.218 4.125 4.320 0.039 0.000 0.218 114 A C 2.460 179.996 177.584 -0.080 0.000 1.193 114 A CA 2.579 54.559 52.037 -0.095 0.000 0.629 114 A CB -0.994 17.964 19.000 -0.071 0.000 0.826 114 A HN 0.622 nan 8.150 nan 0.000 0.447 115 A N -0.346 122.425 122.820 -0.082 0.000 1.908 115 A HA 0.128 4.471 4.320 0.039 0.000 0.218 115 A C 2.530 180.068 177.584 -0.076 0.000 1.181 115 A CA 2.312 54.304 52.037 -0.074 0.000 0.627 115 A CB -1.088 17.859 19.000 -0.088 0.000 0.818 115 A HN 1.152 nan 8.150 nan 0.000 0.445 116 A N -0.792 121.952 122.820 -0.128 0.000 1.883 116 A HA -0.056 4.288 4.320 0.039 0.000 0.217 116 A C 2.286 179.890 177.584 0.033 0.000 1.186 116 A CA 1.859 53.812 52.037 -0.140 0.000 0.624 116 A CB -1.083 17.792 19.000 -0.209 0.000 0.822 116 A HN 0.444 nan 8.150 nan 0.000 0.444 117 V N -0.183 119.710 119.914 -0.035 0.000 2.343 117 V HA -0.167 3.976 4.120 0.039 0.000 0.247 117 V C 2.559 178.648 176.094 -0.008 0.000 1.051 117 V CA 1.752 64.028 62.300 -0.041 0.000 1.036 117 V CB -0.762 30.992 31.823 -0.115 0.000 0.654 117 V HN 0.593 nan 8.190 nan 0.000 0.451 118 A N -1.731 121.082 122.820 -0.011 0.000 2.223 118 A HA 0.147 4.490 4.320 0.039 0.000 0.222 118 A C 1.776 179.383 177.584 0.039 0.000 1.317 118 A CA 1.239 53.278 52.037 0.003 0.000 0.985 118 A CB -0.267 18.728 19.000 -0.009 0.000 0.858 118 A HN 0.437 nan 8.150 nan 0.000 0.496 119 S N -2.762 112.991 115.700 0.089 0.000 2.760 119 S HA 0.392 4.885 4.470 0.039 0.000 0.263 119 S C 1.036 175.726 174.600 0.150 0.000 1.007 119 S CA 0.638 58.934 58.200 0.161 0.000 1.358 119 S CB 0.498 63.861 63.200 0.272 0.000 1.228 119 S HN 1.665 nan 8.310 nan 0.000 0.684 120 G N 1.148 109.993 108.800 0.075 0.000 2.163 120 G HA2 -0.188 3.795 3.960 0.039 0.000 0.213 120 G HA3 -0.188 3.795 3.960 0.039 0.000 0.213 120 G C -0.186 174.599 174.900 -0.192 0.000 0.991 120 G CA -0.467 44.584 45.100 -0.082 0.000 0.653 120 G HN 0.351 nan 8.290 nan 0.000 0.518 121 F N 1.466 121.346 119.950 -0.118 0.000 2.384 121 F HA 0.701 5.251 4.527 0.037 0.000 0.338 121 F C 1.139 176.766 175.800 -0.288 0.000 1.103 121 F CA -0.764 57.136 58.000 -0.166 0.000 1.157 121 F CB 0.958 39.901 39.000 -0.095 0.000 1.167 121 F HN -0.107 nan 8.300 nan 0.000 0.529 122 M N 3.695 123.076 119.600 -0.364 0.000 2.120 122 M HA 0.291 4.794 4.480 0.039 0.000 0.354 122 M C -0.717 175.389 176.300 -0.324 0.000 1.287 122 M CA -0.355 54.548 55.300 -0.661 0.000 1.103 122 M CB 0.836 32.375 32.600 -1.769 0.000 1.623 122 M HN 0.188 nan 8.290 nan 0.000 0.471 123 V N 5.394 125.205 119.914 -0.172 0.000 2.532 123 V HA 0.491 4.635 4.120 0.039 0.000 0.295 123 V C 0.185 176.300 176.094 0.034 0.000 1.041 123 V CA -0.601 61.681 62.300 -0.030 0.000 0.926 123 V CB 2.152 33.932 31.823 -0.072 0.000 0.992 123 V HN 0.682 nan 8.190 nan 0.000 0.457 124 I N 4.013 124.652 120.570 0.115 0.000 2.405 124 I HA 0.547 4.741 4.170 0.039 0.000 0.280 124 I C 0.274 176.428 176.117 0.062 0.000 1.027 124 I CA -0.385 60.991 61.300 0.127 0.000 1.161 124 I CB 1.394 39.505 38.000 0.184 0.000 1.300 124 I HN 0.669 nan 8.210 nan 0.000 0.463 125 A N 5.967 128.804 122.820 0.027 0.000 2.274 125 A HA 0.552 4.896 4.320 0.039 0.000 0.309 125 A C -0.220 177.368 177.584 0.006 0.000 1.226 125 A CA -0.350 51.687 52.037 0.000 0.000 0.853 125 A CB 0.401 19.381 19.000 -0.034 0.000 1.146 125 A HN 0.775 nan 8.150 nan 0.000 0.518 126 C N 3.464 122.759 119.300 -0.009 0.000 2.388 126 C HA 0.722 5.205 4.460 0.039 0.000 0.362 126 C C 0.441 175.398 174.990 -0.056 0.000 1.266 126 C CA -0.465 58.527 59.018 -0.043 0.000 2.028 126 C CB -0.858 26.830 27.740 -0.086 0.000 2.440 126 C HN 0.752 nan 8.230 nan 0.000 0.547 127 I N 0.317 120.857 120.570 -0.051 0.000 2.994 127 I HA 0.987 5.181 4.170 0.039 0.000 0.306 127 I C -0.328 175.766 176.117 -0.039 0.000 1.195 127 I CA -0.411 60.875 61.300 -0.023 0.000 1.001 127 I CB 2.263 40.278 38.000 0.025 0.000 1.244 127 I HN 0.831 nan 8.210 nan 0.000 0.437 128 G N 3.212 112.002 108.800 -0.018 0.000 2.384 128 G HA2 0.342 4.325 3.960 0.039 0.000 0.300 128 G HA3 0.342 4.325 3.960 0.039 0.000 0.300 128 G C -1.765 173.138 174.900 0.005 0.000 1.582 128 G CA -0.585 44.471 45.100 -0.072 0.000 0.875 128 G HN 1.003 nan 8.290 nan 0.000 0.628 129 E N -0.130 120.125 120.200 0.093 0.000 2.254 129 E HA 0.735 5.108 4.350 0.039 0.000 0.261 129 E C 0.368 177.061 176.600 0.155 0.000 1.051 129 E CA -0.081 56.400 56.400 0.135 0.000 0.902 129 E CB 1.317 31.145 29.700 0.214 0.000 1.168 129 E HN 0.812 nan 8.360 nan 0.000 0.423 130 T N -1.804 112.853 114.554 0.172 0.000 2.880 130 T HA 0.273 4.646 4.350 0.039 0.000 0.279 130 T C 1.330 176.201 174.700 0.286 0.000 0.990 130 T CA -0.482 61.745 62.100 0.212 0.000 0.938 130 T CB 0.635 69.568 68.868 0.109 0.000 1.206 130 T HN 0.475 nan 8.240 nan 0.000 0.573 131 L N 0.076 121.430 121.223 0.217 0.000 2.141 131 L HA -0.021 4.342 4.340 0.039 0.000 0.209 131 L C 3.021 179.893 176.870 0.003 0.000 1.094 131 L CA 1.417 56.281 54.840 0.040 0.000 0.763 131 L CB -0.468 41.599 42.059 0.013 0.000 0.908 131 L HN 0.755 nan 8.230 nan 0.000 0.437 132 Q N -0.403 119.419 119.800 0.036 0.000 1.965 132 Q HA -0.251 4.112 4.340 0.039 0.000 0.200 132 Q C 2.097 178.110 176.000 0.022 0.000 0.981 132 Q CA 2.075 57.889 55.803 0.018 0.000 0.834 132 Q CB -0.107 28.644 28.738 0.022 0.000 0.900 132 Q HN 0.548 nan 8.270 nan 0.000 0.426 133 E N 0.229 120.457 120.200 0.046 0.000 2.086 133 E HA -0.291 4.082 4.350 0.039 0.000 0.200 133 E C 1.943 178.577 176.600 0.057 0.000 1.012 133 E CA 1.752 58.185 56.400 0.054 0.000 0.812 133 E CB -0.115 29.630 29.700 0.075 0.000 0.743 133 E HN 0.112 nan 8.360 nan 0.000 0.453 134 R N 1.224 121.767 120.500 0.072 0.000 2.073 134 R HA -0.146 4.218 4.340 0.039 0.000 0.234 134 R C 1.895 178.184 176.300 -0.018 0.000 1.134 134 R CA 1.851 57.983 56.100 0.054 0.000 0.952 134 R CB -0.129 30.191 30.300 0.034 0.000 0.850 134 R HN 0.166 nan 8.270 nan 0.000 0.433 135 E N 0.224 120.393 120.200 -0.052 0.000 2.106 135 E HA -0.110 4.264 4.350 0.039 0.000 0.192 135 E C 1.697 178.282 176.600 -0.026 0.000 0.984 135 E CA 1.583 57.949 56.400 -0.058 0.000 0.806 135 E CB -0.027 29.631 29.700 -0.070 0.000 0.750 135 E HN 0.513 nan 8.360 nan 0.000 0.458 136 S N -0.263 115.432 115.700 -0.008 0.000 2.603 136 S HA 0.122 4.615 4.470 0.039 0.000 0.229 136 S C 1.509 176.111 174.600 0.004 0.000 0.972 136 S CA 0.414 58.614 58.200 -0.001 0.000 0.935 136 S CB 0.224 63.428 63.200 0.005 0.000 0.769 136 S HN 0.419 nan 8.310 nan 0.000 0.536 137 G N 1.849 110.654 108.800 0.007 0.000 2.160 137 G HA2 -0.286 3.698 3.960 0.039 0.000 0.244 137 G HA3 -0.286 3.698 3.960 0.039 0.000 0.244 137 G C 0.466 175.384 174.900 0.029 0.000 1.022 137 G CA 0.089 45.199 45.100 0.017 0.000 0.741 137 G HN 0.541 nan 8.290 nan 0.000 0.508 138 R N -0.176 120.345 120.500 0.035 0.000 2.426 138 R HA 0.233 4.597 4.340 0.039 0.000 0.263 138 R C 2.281 178.611 176.300 0.051 0.000 0.961 138 R CA 0.551 56.673 56.100 0.036 0.000 1.086 138 R CB -0.109 30.209 30.300 0.029 0.000 1.186 138 R HN 0.340 nan 8.270 nan 0.000 0.537 139 T N 1.211 115.810 114.554 0.076 0.000 2.620 139 T HA -0.322 4.052 4.350 0.039 0.000 0.267 139 T C 2.031 176.765 174.700 0.057 0.000 1.044 139 T CA 2.012 64.175 62.100 0.105 0.000 1.161 139 T CB -0.196 68.755 68.868 0.138 0.000 0.862 139 T HN 0.465 nan 8.240 nan 0.000 0.438 140 A N 1.213 124.052 122.820 0.032 0.000 1.841 140 A HA -0.105 4.239 4.320 0.039 0.000 0.216 140 A C 2.634 180.208 177.584 -0.017 0.000 1.199 140 A CA 2.146 54.184 52.037 0.002 0.000 0.621 140 A CB -1.282 17.724 19.000 0.011 0.000 0.835 140 A HN 0.359 nan 8.150 nan 0.000 0.445 141 V N -0.332 119.581 119.914 -0.001 0.000 2.250 141 V HA -0.324 3.819 4.120 0.039 0.000 0.253 141 V C 2.461 178.539 176.094 -0.027 0.000 1.065 141 V CA 2.353 64.648 62.300 -0.009 0.000 1.039 141 V CB -1.458 30.369 31.823 0.006 0.000 0.647 141 V HN 0.351 nan 8.190 nan 0.000 0.446 142 V N 0.566 120.475 119.914 -0.008 0.000 2.229 142 V HA -0.207 3.937 4.120 0.039 0.000 0.243 142 V C 2.622 178.694 176.094 -0.037 0.000 1.042 142 V CA 2.222 64.517 62.300 -0.008 0.000 1.000 142 V CB -0.573 31.267 31.823 0.028 0.000 0.637 142 V HN 0.560 nan 8.190 nan 0.000 0.446 143 V N -1.258 118.644 119.914 -0.019 0.000 2.688 143 V HA -0.201 3.943 4.120 0.039 0.000 0.256 143 V C 2.116 178.106 176.094 -0.173 0.000 1.084 143 V CA 1.811 64.082 62.300 -0.049 0.000 1.103 143 V CB -0.735 31.092 31.823 0.006 0.000 0.688 143 V HN 0.449 nan 8.190 nan 0.000 0.480 144 L N 0.426 121.519 121.223 -0.216 0.000 2.072 144 L HA -0.083 4.280 4.340 0.039 0.000 0.205 144 L C 2.804 179.403 176.870 -0.451 0.000 1.079 144 L CA 2.231 56.809 54.840 -0.436 0.000 0.752 144 L CB -1.226 40.628 42.059 -0.342 0.000 0.906 144 L HN 0.415 nan 8.230 nan 0.000 0.436 145 T N -0.980 113.437 114.554 -0.228 0.000 2.788 145 T HA -0.207 4.166 4.350 0.039 0.000 0.268 145 T C 1.889 176.506 174.700 -0.138 0.000 1.044 145 T CA 1.094 63.106 62.100 -0.147 0.000 1.139 145 T CB -0.114 68.710 68.868 -0.074 0.000 0.867 145 T HN 0.345 nan 8.240 nan 0.000 0.454 146 Q N 0.140 119.860 119.800 -0.133 0.000 2.020 146 Q HA 0.020 4.383 4.340 0.039 0.000 0.202 146 Q C 2.367 178.303 176.000 -0.106 0.000 0.982 146 Q CA 1.156 56.903 55.803 -0.094 0.000 0.838 146 Q CB -0.229 28.469 28.738 -0.067 0.000 0.899 146 Q HN 0.449 nan 8.270 nan 0.000 0.423 147 I N 0.163 120.626 120.570 -0.178 0.000 2.439 147 I HA -0.182 4.012 4.170 0.039 0.000 0.251 147 I C 2.014 178.052 176.117 -0.131 0.000 1.139 147 I CA 0.749 61.964 61.300 -0.142 0.000 1.438 147 I CB -0.182 37.723 38.000 -0.157 0.000 1.085 147 I HN 0.144 nan 8.210 nan 0.000 0.427 148 A N 0.910 123.538 122.820 -0.320 0.000 1.902 148 A HA -0.174 4.169 4.320 0.039 0.000 0.217 148 A C 2.475 180.095 177.584 0.060 0.000 1.181 148 A CA 1.686 53.659 52.037 -0.106 0.000 0.623 148 A CB -0.857 18.080 19.000 -0.105 0.000 0.818 148 A HN 0.525 nan 8.150 nan 0.000 0.443 149 A N -0.159 122.658 122.820 -0.005 0.000 1.978 149 A HA -0.078 4.266 4.320 0.039 0.000 0.220 149 A C 2.085 179.686 177.584 0.028 0.000 1.170 149 A CA 1.516 53.563 52.037 0.017 0.000 0.636 149 A CB -0.558 18.438 19.000 -0.007 0.000 0.810 149 A HN 0.539 nan 8.150 nan 0.000 0.448 150 I N -0.636 119.948 120.570 0.024 0.000 2.162 150 I HA -0.206 3.987 4.170 0.039 0.000 0.238 150 I C 3.037 179.195 176.117 0.069 0.000 1.076 150 I CA 0.911 62.213 61.300 0.003 0.000 1.353 150 I CB -0.680 37.295 38.000 -0.042 0.000 1.063 150 I HN 0.342 nan 8.210 nan 0.000 0.408 151 A N 1.918 124.900 122.820 0.270 0.000 1.884 151 A HA -0.345 3.998 4.320 0.039 0.000 0.219 151 A C 2.237 180.014 177.584 0.322 0.000 1.197 151 A CA 2.734 55.093 52.037 0.538 0.000 0.637 151 A CB -0.884 18.563 19.000 0.745 0.000 0.827 151 A HN 0.504 nan 8.150 nan 0.000 0.450 152 K N -0.275 120.267 120.400 0.237 0.000 2.444 152 K HA -0.168 4.176 4.320 0.039 0.000 0.200 152 K C 1.190 177.851 176.600 0.101 0.000 1.045 152 K CA 2.176 58.556 56.287 0.155 0.000 0.934 152 K CB -0.215 32.356 32.500 0.119 0.000 0.756 152 K HN 0.474 nan 8.250 nan 0.000 0.477 153 K N -0.252 120.193 120.400 0.075 0.000 2.438 153 K HA 0.302 4.646 4.320 0.039 0.000 0.206 153 K C -0.632 175.972 176.600 0.007 0.000 1.081 153 K CA -0.256 56.048 56.287 0.028 0.000 1.053 153 K CB 0.627 33.126 32.500 -0.002 0.000 0.908 153 K HN 0.034 nan 8.250 nan 0.000 0.556 154 L N 1.542 122.783 121.223 0.031 0.000 2.330 154 L HA 0.436 4.800 4.340 0.039 0.000 0.271 154 L C -0.172 176.767 176.870 0.115 0.000 1.013 154 L CA -1.160 53.677 54.840 -0.005 0.000 0.816 154 L CB 1.441 43.386 42.059 -0.191 0.000 1.287 154 L HN -0.097 nan 8.230 nan 0.000 0.435 155 K N 1.087 121.541 120.400 0.090 0.000 2.098 155 K HA 0.221 4.565 4.320 0.039 0.000 0.261 155 K C 0.330 177.076 176.600 0.243 0.000 0.987 155 K CA -0.719 55.648 56.287 0.134 0.000 0.916 155 K CB 1.906 34.452 32.500 0.076 0.000 1.039 155 K HN 0.410 nan 8.250 nan 0.000 0.455 156 K N 1.659 122.199 120.400 0.234 0.000 2.059 156 K HA -0.253 4.090 4.320 0.039 0.000 0.212 156 K C 1.802 178.558 176.600 0.260 0.000 1.050 156 K CA 2.206 58.647 56.287 0.257 0.000 0.927 156 K CB -0.358 32.199 32.500 0.095 0.000 0.714 156 K HN 0.689 nan 8.250 nan 0.000 0.447 157 A N 0.642 123.549 122.820 0.145 0.000 2.067 157 A HA -0.124 4.219 4.320 0.039 0.000 0.219 157 A C 1.454 179.096 177.584 0.097 0.000 1.158 157 A CA 1.703 53.803 52.037 0.105 0.000 0.661 157 A CB -0.456 18.578 19.000 0.056 0.000 0.801 157 A HN 0.448 nan 8.150 nan 0.000 0.452 158 D N -0.796 119.658 120.400 0.090 0.000 2.218 158 D HA -0.166 4.497 4.640 0.039 0.000 0.204 158 D C 1.301 177.562 176.300 -0.066 0.000 0.976 158 D CA 0.843 54.830 54.000 -0.022 0.000 0.853 158 D CB -0.373 40.371 40.800 -0.094 0.000 0.939 158 D HN 0.740 nan 8.370 nan 0.000 0.481 159 W N 1.753 123.053 121.300 -0.000 0.000 2.364 159 W HA -0.049 4.636 4.660 0.041 0.000 0.281 159 W C 2.493 179.006 176.519 -0.009 0.000 1.219 159 W CA 0.911 58.258 57.345 0.003 0.000 1.220 159 W CB -0.671 28.799 29.460 0.017 0.000 1.127 159 W HN -0.053 nan 8.180 nan 0.000 0.556 160 A N 0.556 123.454 122.820 0.131 0.000 1.972 160 A HA -0.174 4.169 4.320 0.039 0.000 0.219 160 A C 1.633 179.207 177.584 -0.017 0.000 1.169 160 A CA 1.349 53.422 52.037 0.061 0.000 0.635 160 A CB -0.542 18.478 19.000 0.033 0.000 0.810 160 A HN 0.335 nan 8.150 nan 0.000 0.446 161 K N -0.334 120.024 120.400 -0.069 0.000 2.684 161 K HA 0.406 4.749 4.320 0.039 0.000 0.215 161 K C -0.981 175.515 176.600 -0.175 0.000 1.073 161 K CA -0.137 56.056 56.287 -0.156 0.000 1.197 161 K CB 0.594 32.996 32.500 -0.164 0.000 0.955 161 K HN 0.176 nan 8.250 nan 0.000 0.473 162 V N 0.894 120.743 119.914 -0.109 0.000 2.656 162 V HA 0.341 4.485 4.120 0.039 0.000 0.307 162 V C -0.766 175.337 176.094 0.014 0.000 1.051 162 V CA -0.968 61.269 62.300 -0.106 0.000 0.893 162 V CB 2.356 34.044 31.823 -0.225 0.000 0.999 162 V HN -0.138 nan 8.190 nan 0.000 0.426 163 V N 5.591 125.524 119.914 0.032 0.000 2.588 163 V HA 0.520 4.663 4.120 0.039 0.000 0.304 163 V C -0.473 175.679 176.094 0.097 0.000 1.042 163 V CA -0.501 61.864 62.300 0.109 0.000 0.877 163 V CB 2.052 33.985 31.823 0.183 0.000 0.996 163 V HN 0.624 nan 8.190 nan 0.000 0.425 164 I N 4.587 125.226 120.570 0.115 0.000 2.321 164 I HA 0.592 4.786 4.170 0.039 0.000 0.291 164 I C 0.364 176.526 176.117 0.075 0.000 0.998 164 I CA -0.247 61.109 61.300 0.092 0.000 1.227 164 I CB 1.579 39.647 38.000 0.113 0.000 1.368 164 I HN 0.662 nan 8.210 nan 0.000 0.466 165 A N 7.059 129.917 122.820 0.063 0.000 2.287 165 A HA 0.438 4.782 4.320 0.039 0.000 0.317 165 A C -1.158 176.457 177.584 0.051 0.000 1.220 165 A CA -0.459 51.614 52.037 0.060 0.000 0.835 165 A CB 0.684 19.713 19.000 0.049 0.000 1.180 165 A HN 0.606 nan 8.150 nan 0.000 0.500 166 Y N 2.436 122.694 120.300 -0.070 0.000 2.404 166 Y HA 0.490 5.064 4.550 0.039 0.000 0.344 166 Y C -0.299 175.554 175.900 -0.078 0.000 0.970 166 Y CA -0.529 57.527 58.100 -0.074 0.000 1.180 166 Y CB 0.713 39.113 38.460 -0.099 0.000 1.138 166 Y HN 0.686 nan 8.280 nan 0.000 0.510 167 E N 8.581 128.372 120.200 -0.682 0.000 2.216 167 E HA 0.296 4.669 4.350 0.039 0.000 0.260 167 E C -2.915 173.191 176.600 -0.823 0.000 0.880 167 E CA -2.484 53.454 56.400 -0.769 0.000 0.765 167 E CB 1.668 31.062 29.700 -0.511 0.000 1.174 167 E HN 0.403 nan 8.360 nan 0.000 0.417 168 P HA 0.013 nan 4.420 nan 0.000 0.281 168 P C 1.078 177.920 177.300 -0.763 0.000 1.286 168 P CA -0.260 62.294 63.100 -0.909 0.000 0.772 168 P CB 1.318 32.201 31.700 -1.360 0.000 0.862 169 V N 4.209 123.888 119.914 -0.391 0.000 2.317 169 V HA -0.247 3.897 4.120 0.039 0.000 0.251 169 V C 2.243 178.286 176.094 -0.085 0.000 1.065 169 V CA 2.198 64.380 62.300 -0.195 0.000 1.049 169 V CB -1.558 30.232 31.823 -0.054 0.000 0.651 169 V HN 0.677 nan 8.190 nan 0.000 0.450 170 W N 0.893 122.178 121.300 -0.025 0.000 2.421 170 W HA -0.001 4.684 4.660 0.040 0.000 0.270 170 W C 1.999 178.528 176.519 0.015 0.000 1.233 170 W CA 1.076 58.424 57.345 0.004 0.000 1.226 170 W CB -0.947 28.526 29.460 0.022 0.000 1.121 170 W HN 0.338 nan 8.180 nan 0.000 0.579 171 A N 0.731 123.358 122.820 -0.322 0.000 2.308 171 A HA 0.262 4.605 4.320 0.039 0.000 0.217 171 A C 0.854 178.352 177.584 -0.144 0.000 1.216 171 A CA -0.203 51.695 52.037 -0.232 0.000 0.864 171 A CB -0.506 18.165 19.000 -0.549 0.000 0.902 171 A HN 0.173 nan 8.150 nan 0.000 0.499 172 I N 0.208 120.686 120.570 -0.152 0.000 2.416 172 I HA 0.320 4.514 4.170 0.039 0.000 0.288 172 I C 1.606 177.720 176.117 -0.006 0.000 1.051 172 I CA 0.560 61.801 61.300 -0.098 0.000 1.375 172 I CB 0.806 38.731 38.000 -0.125 0.000 1.407 172 I HN 0.379 nan 8.210 nan 0.000 0.516 173 G N 4.084 112.891 108.800 0.011 0.000 2.243 173 G HA2 -0.390 3.594 3.960 0.039 0.000 0.276 173 G HA3 -0.390 3.594 3.960 0.039 0.000 0.276 173 G C 0.959 175.890 174.900 0.051 0.000 0.997 173 G CA 1.202 46.326 45.100 0.039 0.000 0.693 173 G HN 0.779 nan 8.290 nan 0.000 0.529 174 T N -3.667 110.921 114.554 0.058 0.000 3.044 174 T HA 0.408 4.782 4.350 0.039 0.000 0.255 174 T C 2.401 177.151 174.700 0.084 0.000 1.073 174 T CA 1.557 63.707 62.100 0.083 0.000 1.125 174 T CB 0.247 69.190 68.868 0.125 0.000 0.908 174 T HN 2.040 nan 8.240 nan 0.000 0.480 175 G N 1.610 110.457 108.800 0.078 0.000 2.175 175 G HA2 -0.219 3.764 3.960 0.039 0.000 0.244 175 G HA3 -0.219 3.764 3.960 0.039 0.000 0.244 175 G C 0.119 175.084 174.900 0.108 0.000 0.982 175 G CA -0.014 45.133 45.100 0.079 0.000 0.641 175 G HN 0.579 nan 8.290 nan 0.000 0.527 176 K N 1.753 122.243 120.400 0.151 0.000 2.265 176 K HA 0.460 4.804 4.320 0.039 0.000 0.242 176 K C 0.872 177.620 176.600 0.248 0.000 1.137 176 K CA -0.315 56.108 56.287 0.227 0.000 1.082 176 K CB 1.342 34.054 32.500 0.354 0.000 1.731 176 K HN 0.309 nan 8.250 nan 0.000 0.392 177 V N 1.002 121.031 119.914 0.192 0.000 2.901 177 V HA 0.014 4.157 4.120 0.039 0.000 0.307 177 V C 0.860 177.101 176.094 0.246 0.000 1.084 177 V CA -0.657 61.768 62.300 0.208 0.000 1.184 177 V CB 0.202 32.113 31.823 0.147 0.000 0.941 177 V HN 0.609 nan 8.190 nan 0.000 0.493 178 A N 3.390 126.326 122.820 0.194 0.000 2.340 178 A HA 0.595 4.938 4.320 0.039 0.000 0.268 178 A C 0.802 178.416 177.584 0.050 0.000 1.100 178 A CA 0.218 52.373 52.037 0.196 0.000 0.803 178 A CB 0.222 19.277 19.000 0.092 0.000 1.043 178 A HN 1.291 nan 8.150 nan 0.000 0.488 179 T N -0.107 114.508 114.554 0.102 0.000 2.701 179 T HA 0.301 4.674 4.350 0.039 0.000 0.303 179 T C -1.791 172.887 174.700 -0.037 0.000 1.030 179 T CA -0.766 61.354 62.100 0.032 0.000 1.010 179 T CB 0.139 69.037 68.868 0.050 0.000 1.007 179 T HN 0.342 nan 8.240 nan 0.000 0.532 180 P HA -0.038 nan 4.420 nan 0.000 0.218 180 P C 1.540 178.799 177.300 -0.069 0.000 1.149 180 P CA 0.995 64.049 63.100 -0.077 0.000 0.817 180 P CB -0.028 31.641 31.700 -0.051 0.000 0.785 181 Q N -0.436 119.347 119.800 -0.027 0.000 2.119 181 Q HA -0.164 4.199 4.340 0.039 0.000 0.201 181 Q C 2.320 178.328 176.000 0.014 0.000 0.972 181 Q CA 1.533 57.330 55.803 -0.010 0.000 0.847 181 Q CB -0.868 27.872 28.738 0.004 0.000 0.903 181 Q HN 0.359 nan 8.270 nan 0.000 0.433 182 Q N -0.010 119.819 119.800 0.048 0.000 1.993 182 Q HA -0.141 4.223 4.340 0.039 0.000 0.202 182 Q C 2.156 178.216 176.000 0.101 0.000 0.984 182 Q CA 1.556 57.431 55.803 0.120 0.000 0.837 182 Q CB -0.419 28.467 28.738 0.246 0.000 0.902 182 Q HN 0.453 nan 8.270 nan 0.000 0.423 183 A N 0.796 123.628 122.820 0.020 0.000 1.869 183 A HA -0.370 3.974 4.320 0.039 0.000 0.218 183 A C 2.089 179.655 177.584 -0.030 0.000 1.203 183 A CA 2.158 54.182 52.037 -0.021 0.000 0.638 183 A CB -0.968 17.807 19.000 -0.375 0.000 0.831 183 A HN 0.381 nan 8.150 nan 0.000 0.450 184 Q N 0.354 120.086 119.800 -0.114 0.000 2.112 184 Q HA -0.238 4.126 4.340 0.039 0.000 0.206 184 Q C 2.015 178.011 176.000 -0.008 0.000 0.987 184 Q CA 2.634 58.382 55.803 -0.092 0.000 0.858 184 Q CB -0.470 28.218 28.738 -0.084 0.000 0.905 184 Q HN 0.846 nan 8.270 nan 0.000 0.420 185 E N -0.732 119.470 120.200 0.005 0.000 2.017 185 E HA -0.207 4.166 4.350 0.039 0.000 0.193 185 E C 1.815 178.408 176.600 -0.011 0.000 0.997 185 E CA 1.416 57.821 56.400 0.008 0.000 0.804 185 E CB -0.502 29.211 29.700 0.022 0.000 0.757 185 E HN 0.358 nan 8.360 nan 0.000 0.448 186 A N 1.067 123.856 122.820 -0.051 0.000 1.969 186 A HA -0.153 4.191 4.320 0.039 0.000 0.218 186 A C 2.066 179.504 177.584 -0.244 0.000 1.169 186 A CA 1.341 53.233 52.037 -0.241 0.000 0.635 186 A CB -0.900 17.739 19.000 -0.602 0.000 0.810 186 A HN 0.437 nan 8.150 nan 0.000 0.445 187 H N -0.649 118.284 119.070 -0.229 0.000 2.321 187 H HA -0.083 4.496 4.556 0.039 0.000 0.300 187 H C 2.593 177.877 175.328 -0.074 0.000 1.087 187 H CA 1.265 57.238 56.048 -0.125 0.000 1.319 187 H CB -0.058 29.676 29.762 -0.046 0.000 1.379 187 H HN 0.544 nan 8.280 nan 0.000 0.501 188 A N 1.519 124.386 122.820 0.077 0.000 1.978 188 A HA -0.167 4.176 4.320 0.039 0.000 0.220 188 A C 2.501 180.096 177.584 0.018 0.000 1.170 188 A CA 1.677 53.735 52.037 0.035 0.000 0.636 188 A CB -0.758 18.252 19.000 0.018 0.000 0.810 188 A HN 0.456 nan 8.150 nan 0.000 0.448 189 L N -2.331 118.890 121.223 -0.003 0.000 2.156 189 L HA 0.080 4.444 4.340 0.039 0.000 0.208 189 L C 2.043 178.936 176.870 0.039 0.000 1.095 189 L CA 1.498 56.344 54.840 0.010 0.000 0.770 189 L CB -0.496 41.561 42.059 -0.003 0.000 0.914 189 L HN 0.208 nan 8.230 nan 0.000 0.439 190 I N -0.143 120.422 120.570 -0.008 0.000 2.286 190 I HA -0.138 4.056 4.170 0.039 0.000 0.245 190 I C 2.932 179.106 176.117 0.096 0.000 1.104 190 I CA 1.182 62.499 61.300 0.028 0.000 1.397 190 I CB -0.378 37.590 38.000 -0.054 0.000 1.072 190 I HN 0.223 nan 8.210 nan 0.000 0.417 191 R N 0.449 120.978 120.500 0.049 0.000 2.081 191 R HA -0.145 4.218 4.340 0.039 0.000 0.235 191 R C 2.477 178.799 176.300 0.036 0.000 1.131 191 R CA 1.779 57.904 56.100 0.041 0.000 0.960 191 R CB -0.116 30.201 30.300 0.028 0.000 0.856 191 R HN 0.248 nan 8.270 nan 0.000 0.436 192 S N -0.237 115.491 115.700 0.048 0.000 2.356 192 S HA -0.200 4.293 4.470 0.039 0.000 0.223 192 S C 1.234 175.856 174.600 0.037 0.000 1.032 192 S CA 1.383 59.600 58.200 0.028 0.000 1.005 192 S CB -0.423 62.799 63.200 0.037 0.000 0.867 192 S HN 0.517 nan 8.310 nan 0.000 0.449 193 W N 2.158 123.418 121.300 -0.066 0.000 2.333 193 W HA -0.200 4.483 4.660 0.039 0.000 0.316 193 W C 2.096 178.545 176.519 -0.116 0.000 1.215 193 W CA 1.389 58.691 57.345 -0.072 0.000 1.278 193 W CB -0.644 28.785 29.460 -0.051 0.000 1.154 193 W HN -0.007 nan 8.180 nan 0.000 0.486 194 V N 0.146 120.145 119.914 0.143 0.000 2.255 194 V HA -0.380 3.763 4.120 0.039 0.000 0.247 194 V C 2.531 178.435 176.094 -0.317 0.000 1.051 194 V CA 2.323 64.534 62.300 -0.148 0.000 1.018 194 V CB -1.584 30.180 31.823 -0.098 0.000 0.641 194 V HN 0.386 nan 8.190 nan 0.000 0.445 195 S N -0.501 115.086 115.700 -0.189 0.000 2.372 195 S HA -0.296 4.198 4.470 0.039 0.000 0.227 195 S C 2.318 176.783 174.600 -0.225 0.000 1.044 195 S CA 2.603 60.696 58.200 -0.178 0.000 1.050 195 S CB -0.544 62.590 63.200 -0.110 0.000 0.901 195 S HN 0.646 nan 8.310 nan 0.000 0.447 196 S N 0.117 115.664 115.700 -0.256 0.000 2.348 196 S HA -0.022 4.472 4.470 0.039 0.000 0.221 196 S C 1.810 176.189 174.600 -0.368 0.000 1.033 196 S CA 1.586 59.618 58.200 -0.280 0.000 1.010 196 S CB -0.330 62.694 63.200 -0.292 0.000 0.891 196 S HN 0.560 nan 8.310 nan 0.000 0.442 197 K N -0.436 119.614 120.400 -0.583 0.000 2.354 197 K HA 0.438 4.782 4.320 0.039 0.000 0.194 197 K C 1.316 177.607 176.600 -0.514 0.000 1.038 197 K CA 0.140 56.048 56.287 -0.631 0.000 1.052 197 K CB 0.326 32.168 32.500 -1.097 0.000 0.861 197 K HN 0.320 nan 8.250 nan 0.000 0.535 198 I N -1.379 118.884 120.570 -0.512 0.000 3.718 198 I HA 0.299 4.493 4.170 0.039 0.000 0.297 198 I C 0.578 176.494 176.117 -0.335 0.000 1.220 198 I CA 0.469 61.491 61.300 -0.463 0.000 1.381 198 I CB 0.638 38.193 38.000 -0.742 0.000 1.238 198 I HN 0.050 nan 8.210 nan 0.000 0.448 199 G N 0.075 108.691 108.800 -0.306 0.000 2.341 199 G HA2 0.356 4.340 3.960 0.039 0.000 0.300 199 G HA3 0.356 4.340 3.960 0.039 0.000 0.300 199 G C 0.077 174.871 174.900 -0.177 0.000 1.706 199 G CA -0.054 44.922 45.100 -0.206 0.000 0.916 199 G HN 0.095 nan 8.290 nan 0.000 0.716 200 A N 0.849 123.593 122.820 -0.128 0.000 2.067 200 A HA 0.183 4.526 4.320 0.039 0.000 0.217 200 A C 1.985 179.523 177.584 -0.077 0.000 1.156 200 A CA 2.153 54.130 52.037 -0.100 0.000 0.683 200 A CB -0.199 18.753 19.000 -0.079 0.000 0.808 200 A HN 0.853 nan 8.150 nan 0.000 0.455 201 D N -0.046 120.310 120.400 -0.073 0.000 2.162 201 D HA -0.087 4.577 4.640 0.039 0.000 0.203 201 D C 1.746 178.019 176.300 -0.045 0.000 0.967 201 D CA 1.311 55.282 54.000 -0.048 0.000 0.840 201 D CB -0.915 39.863 40.800 -0.038 0.000 0.972 201 D HN 0.182 nan 8.370 nan 0.000 0.482 202 V N 1.721 121.589 119.914 -0.076 0.000 2.261 202 V HA -0.224 3.919 4.120 0.039 0.000 0.246 202 V C 2.920 178.971 176.094 -0.072 0.000 1.047 202 V CA 2.062 64.314 62.300 -0.080 0.000 1.015 202 V CB -1.097 30.611 31.823 -0.192 0.000 0.642 202 V HN 0.375 nan 8.190 nan 0.000 0.446 203 A N 0.410 123.160 122.820 -0.116 0.000 1.971 203 A HA -0.241 4.103 4.320 0.039 0.000 0.222 203 A C 2.326 179.893 177.584 -0.029 0.000 1.182 203 A CA 2.332 54.318 52.037 -0.084 0.000 0.649 203 A CB -1.255 17.685 19.000 -0.099 0.000 0.818 203 A HN 0.606 nan 8.150 nan 0.000 0.458 204 G N -1.734 107.050 108.800 -0.026 0.000 2.511 204 G HA2 0.005 3.988 3.960 0.039 0.000 0.217 204 G HA3 0.005 3.988 3.960 0.039 0.000 0.217 204 G C 1.387 176.295 174.900 0.014 0.000 1.133 204 G CA 1.078 46.173 45.100 -0.007 0.000 0.792 204 G HN 0.551 nan 8.290 nan 0.000 0.539 205 E N -0.934 119.280 120.200 0.023 0.000 2.307 205 E HA 0.192 4.565 4.350 0.039 0.000 0.195 205 E C 0.888 177.531 176.600 0.072 0.000 0.975 205 E CA -0.528 55.900 56.400 0.045 0.000 0.878 205 E CB 0.042 29.771 29.700 0.047 0.000 0.845 205 E HN 0.287 nan 8.360 nan 0.000 0.488 206 L N 1.844 123.116 121.223 0.082 0.000 2.477 206 L HA 0.157 4.521 4.340 0.039 0.000 0.272 206 L C -0.473 176.462 176.870 0.107 0.000 1.157 206 L CA 0.105 55.018 54.840 0.121 0.000 0.889 206 L CB 0.488 42.629 42.059 0.135 0.000 1.158 206 L HN -0.167 nan 8.230 nan 0.000 0.473 207 R N 5.807 126.380 120.500 0.121 0.000 2.298 207 R HA 0.478 4.842 4.340 0.039 0.000 0.310 207 R C -0.803 175.568 176.300 0.119 0.000 1.068 207 R CA 0.175 56.345 56.100 0.116 0.000 0.957 207 R CB 0.414 30.788 30.300 0.124 0.000 1.003 207 R HN 0.617 nan 8.270 nan 0.000 0.454 208 I N 6.127 126.769 120.570 0.119 0.000 2.411 208 I HA 0.247 4.441 4.170 0.039 0.000 0.284 208 I C -0.444 175.782 176.117 0.182 0.000 1.012 208 I CA -0.646 60.708 61.300 0.090 0.000 1.119 208 I CB 0.979 38.984 38.000 0.008 0.000 1.261 208 I HN 0.346 nan 8.210 nan 0.000 0.448 209 L N 5.453 126.773 121.223 0.161 0.000 2.375 209 L HA 0.430 4.794 4.340 0.039 0.000 0.268 209 L C -0.556 176.536 176.870 0.370 0.000 1.058 209 L CA -0.875 54.090 54.840 0.208 0.000 0.803 209 L CB 0.865 42.991 42.059 0.111 0.000 1.212 209 L HN 0.417 nan 8.230 nan 0.000 0.451 210 Y N 0.206 120.700 120.300 0.323 0.000 2.342 210 Y HA 0.685 5.259 4.550 0.040 0.000 0.334 210 Y C 0.031 176.117 175.900 0.310 0.000 1.067 210 Y CA -0.759 57.589 58.100 0.413 0.000 1.128 210 Y CB 1.731 40.460 38.460 0.448 0.000 1.200 210 Y HN 0.501 nan 8.280 nan 0.000 0.464 211 G N 2.073 110.426 108.800 -0.745 0.000 2.643 211 G HA2 0.549 4.532 3.960 0.039 0.000 0.305 211 G HA3 0.549 4.532 3.960 0.039 0.000 0.305 211 G C -0.740 173.551 174.900 -1.015 0.000 1.387 211 G CA -0.629 44.070 45.100 -0.668 0.000 0.982 211 G HN 1.382 nan 8.290 nan 0.000 0.501 212 G N 0.228 108.626 108.800 -0.670 0.000 2.194 212 G HA2 0.433 4.417 3.960 0.039 0.000 0.178 212 G HA3 0.433 4.417 3.960 0.039 0.000 0.178 212 G C 0.237 175.054 174.900 -0.138 0.000 2.173 212 G CA 0.185 45.031 45.100 -0.424 0.000 1.042 212 G HN 1.712 nan 8.290 nan 0.000 0.588 213 S N -1.770 113.893 115.700 -0.061 0.000 3.749 213 S HA -0.203 4.291 4.470 0.039 0.000 0.348 213 S C 0.811 175.441 174.600 0.050 0.000 1.045 213 S CA 0.691 58.902 58.200 0.019 0.000 1.051 213 S CB -1.409 61.827 63.200 0.059 0.000 0.898 213 S HN 1.622 nan 8.310 nan 0.000 0.472 214 V N 2.297 122.219 119.914 0.014 0.000 2.649 214 V HA 0.564 4.707 4.120 0.039 0.000 0.292 214 V C 0.520 176.588 176.094 -0.043 0.000 1.055 214 V CA 0.199 62.486 62.300 -0.021 0.000 1.023 214 V CB 1.507 33.270 31.823 -0.100 0.000 0.992 214 V HN 0.833 nan 8.190 nan 0.000 0.480 215 N N 2.219 120.874 118.700 -0.075 0.000 3.204 215 N HA 0.488 5.251 4.740 0.039 0.000 0.285 215 N C 0.816 176.283 175.510 -0.071 0.000 1.536 215 N CA -0.145 52.883 53.050 -0.037 0.000 0.832 215 N CB 1.024 39.511 38.487 -0.000 0.000 1.645 215 N HN 0.414 nan 8.380 nan 0.000 0.586 216 G N -0.397 108.386 108.800 -0.030 0.000 2.418 216 G HA2 -0.226 3.757 3.960 0.039 0.000 0.217 216 G HA3 -0.226 3.757 3.960 0.039 0.000 0.217 216 G C 0.942 175.819 174.900 -0.039 0.000 1.158 216 G CA 0.806 45.884 45.100 -0.036 0.000 0.771 216 G HN 0.613 nan 8.290 nan 0.000 0.545 217 K N 1.572 121.959 120.400 -0.022 0.000 2.167 217 K HA -0.034 4.309 4.320 0.039 0.000 0.203 217 K C 1.793 178.383 176.600 -0.018 0.000 1.052 217 K CA 1.381 57.660 56.287 -0.013 0.000 0.956 217 K CB -0.554 31.946 32.500 0.000 0.000 0.735 217 K HN 0.532 nan 8.250 nan 0.000 0.451 218 N N 1.316 119.998 118.700 -0.030 0.000 2.392 218 N HA 0.088 4.851 4.740 0.039 0.000 0.177 218 N C 1.734 177.214 175.510 -0.050 0.000 1.066 218 N CA 0.819 53.855 53.050 -0.024 0.000 0.895 218 N CB -0.150 38.335 38.487 -0.003 0.000 0.988 218 N HN 0.118 nan 8.380 nan 0.000 0.457 219 A N 1.467 124.211 122.820 -0.127 0.000 1.884 219 A HA -0.244 4.100 4.320 0.039 0.000 0.219 219 A C 2.299 179.901 177.584 0.030 0.000 1.197 219 A CA 1.937 53.828 52.037 -0.245 0.000 0.637 219 A CB -0.758 18.040 19.000 -0.337 0.000 0.827 219 A HN 0.234 nan 8.150 nan 0.000 0.450 220 R N -0.127 120.402 120.500 0.049 0.000 2.148 220 R HA -0.144 4.220 4.340 0.039 0.000 0.230 220 R C 2.394 178.785 176.300 0.153 0.000 1.120 220 R CA 2.770 58.941 56.100 0.118 0.000 0.902 220 R CB -1.732 28.602 30.300 0.057 0.000 0.839 220 R HN 0.624 nan 8.270 nan 0.000 0.431 221 T N 0.739 115.341 114.554 0.081 0.000 2.680 221 T HA -0.231 4.143 4.350 0.039 0.000 0.268 221 T C 2.091 176.833 174.700 0.070 0.000 1.033 221 T CA 1.888 64.021 62.100 0.055 0.000 1.152 221 T CB -0.537 68.346 68.868 0.026 0.000 0.859 221 T HN 0.178 nan 8.240 nan 0.000 0.452 222 L N -0.743 120.552 121.223 0.119 0.000 2.017 222 L HA -0.039 4.325 4.340 0.039 0.000 0.208 222 L C 2.521 179.521 176.870 0.217 0.000 1.073 222 L CA 1.514 56.446 54.840 0.155 0.000 0.745 222 L CB -0.656 41.563 42.059 0.267 0.000 0.894 222 L HN 0.181 nan 8.230 nan 0.000 0.432 223 Y N 0.652 121.105 120.300 0.254 0.000 2.224 223 Y HA -0.255 4.319 4.550 0.040 0.000 0.289 223 Y C 2.521 178.434 175.900 0.022 0.000 1.146 223 Y CA 1.366 59.556 58.100 0.150 0.000 1.182 223 Y CB -0.310 38.273 38.460 0.206 0.000 0.983 223 Y HN 0.233 nan 8.280 nan 0.000 0.524 224 Q N 0.060 119.835 119.800 -0.042 0.000 2.443 224 Q HA -0.171 4.193 4.340 0.039 0.000 0.213 224 Q C 0.285 176.166 176.000 -0.198 0.000 0.982 224 Q CA 0.434 56.161 55.803 -0.126 0.000 0.894 224 Q CB -0.092 28.627 28.738 -0.031 0.000 0.947 224 Q HN 0.396 nan 8.270 nan 0.000 0.480 225 Q N 0.044 119.715 119.800 -0.215 0.000 2.373 225 Q HA 0.042 4.406 4.340 0.039 0.000 0.255 225 Q C 0.886 176.740 176.000 -0.243 0.000 0.980 225 Q CA 0.097 55.780 55.803 -0.200 0.000 0.882 225 Q CB 0.693 29.310 28.738 -0.201 0.000 1.249 225 Q HN 0.045 nan 8.270 nan 0.000 0.438 226 R N 1.747 122.148 120.500 -0.165 0.000 2.120 226 R HA -0.118 4.245 4.340 0.039 0.000 0.234 226 R C 0.197 176.428 176.300 -0.115 0.000 1.123 226 R CA 1.447 57.466 56.100 -0.135 0.000 0.975 226 R CB 0.144 30.393 30.300 -0.084 0.000 0.866 226 R HN 0.640 nan 8.270 nan 0.000 0.446 227 D N -1.351 118.987 120.400 -0.103 0.000 2.407 227 D HA 0.061 4.725 4.640 0.039 0.000 0.208 227 D C -0.361 175.967 176.300 0.047 0.000 1.083 227 D CA -0.046 53.951 54.000 -0.005 0.000 0.844 227 D CB 0.810 41.659 40.800 0.081 0.000 0.967 227 D HN -0.169 nan 8.370 nan 0.000 0.506 228 V N 1.940 121.740 119.914 -0.190 0.000 2.415 228 V HA 0.068 4.212 4.120 0.039 0.000 0.267 228 V C 0.470 176.486 176.094 -0.130 0.000 1.042 228 V CA 0.159 62.322 62.300 -0.228 0.000 1.000 228 V CB 0.681 32.301 31.823 -0.338 0.000 1.015 228 V HN 0.148 nan 8.190 nan 0.000 0.478 229 N N 3.876 122.603 118.700 0.044 0.000 2.251 229 N HA 0.475 5.238 4.740 0.039 0.000 0.217 229 N C 0.581 176.117 175.510 0.042 0.000 1.124 229 N CA 0.394 53.498 53.050 0.090 0.000 0.843 229 N CB 0.755 39.302 38.487 0.099 0.000 1.024 229 N HN 0.927 nan 8.380 nan 0.000 0.501 230 G N -0.030 108.629 108.800 -0.234 0.000 2.298 230 G HA2 0.024 4.007 3.960 0.039 0.000 0.309 230 G HA3 0.024 4.007 3.960 0.039 0.000 0.309 230 G C -1.747 172.498 174.900 -1.091 0.000 1.279 230 G CA -1.034 43.655 45.100 -0.685 0.000 1.042 230 G HN 0.044 nan 8.290 nan 0.000 0.480 231 F N -1.109 118.911 119.950 0.116 0.000 2.613 231 F HA 0.794 5.344 4.527 0.038 0.000 0.314 231 F C -0.321 175.525 175.800 0.077 0.000 1.075 231 F CA -0.999 57.072 58.000 0.118 0.000 0.945 231 F CB 2.131 41.197 39.000 0.110 0.000 1.310 231 F HN 0.504 nan 8.300 nan 0.000 0.467 232 L N 3.104 124.477 121.223 0.251 0.000 2.353 232 L HA 0.717 5.081 4.340 0.039 0.000 0.270 232 L C -1.234 175.694 176.870 0.097 0.000 1.003 232 L CA -0.688 54.228 54.840 0.126 0.000 0.862 232 L CB 0.860 42.956 42.059 0.061 0.000 1.221 232 L HN 0.372 nan 8.230 nan 0.000 0.430 233 V N 4.320 124.310 119.914 0.126 0.000 2.483 233 V HA 0.804 4.947 4.120 0.039 0.000 0.295 233 V C 0.791 176.914 176.094 0.049 0.000 1.035 233 V CA 0.017 62.378 62.300 0.102 0.000 0.896 233 V CB 0.885 32.830 31.823 0.203 0.000 0.986 233 V HN 0.752 nan 8.190 nan 0.000 0.447 234 G N 2.432 111.261 108.800 0.049 0.000 2.756 234 G HA2 0.359 4.343 3.960 0.039 0.000 0.203 234 G HA3 0.359 4.343 3.960 0.039 0.000 0.203 234 G C 1.321 176.263 174.900 0.071 0.000 2.015 234 G CA 0.511 45.643 45.100 0.054 0.000 0.835 234 G HN 0.968 nan 8.290 nan 0.000 0.648 235 G N 1.201 110.034 108.800 0.054 0.000 2.681 235 G HA2 -0.107 3.877 3.960 0.039 0.000 0.220 235 G HA3 -0.107 3.877 3.960 0.039 0.000 0.220 235 G C 1.976 176.912 174.900 0.059 0.000 1.210 235 G CA 2.309 47.437 45.100 0.047 0.000 0.783 235 G HN 1.063 nan 8.290 nan 0.000 0.609 236 A N 0.522 123.388 122.820 0.076 0.000 2.272 236 A HA 0.137 4.480 4.320 0.039 0.000 0.213 236 A C 2.443 180.124 177.584 0.162 0.000 1.183 236 A CA 2.150 54.254 52.037 0.111 0.000 0.719 236 A CB -0.479 18.588 19.000 0.112 0.000 0.771 236 A HN 0.915 nan 8.150 nan 0.000 0.484 237 S N -1.798 113.967 115.700 0.107 0.000 2.575 237 S HA 0.195 4.689 4.470 0.039 0.000 0.215 237 S C 0.893 175.608 174.600 0.192 0.000 0.966 237 S CA 0.099 58.308 58.200 0.015 0.000 0.911 237 S CB -0.025 63.045 63.200 -0.216 0.000 0.780 237 S HN 0.181 nan 8.310 nan 0.000 0.514 238 L N 1.530 122.805 121.223 0.088 0.000 2.667 238 L HA 0.507 4.870 4.340 0.039 0.000 0.232 238 L C -0.014 176.838 176.870 -0.031 0.000 1.138 238 L CA 0.393 55.192 54.840 -0.068 0.000 0.921 238 L CB -0.818 41.161 42.059 -0.133 0.000 1.180 238 L HN 0.417 nan 8.230 nan 0.000 0.487 239 K N -2.314 118.130 120.400 0.074 0.000 2.508 239 K HA 0.485 4.829 4.320 0.039 0.000 0.260 239 K C -2.117 174.590 176.600 0.178 0.000 0.949 239 K CA -1.843 54.491 56.287 0.078 0.000 0.834 239 K CB 0.849 33.384 32.500 0.059 0.000 1.365 239 K HN -0.447 nan 8.250 nan 0.000 0.437 240 P HA -0.400 nan 4.420 nan 0.000 0.226 240 P C 1.046 178.467 177.300 0.202 0.000 1.154 240 P CA 2.067 65.268 63.100 0.168 0.000 0.901 240 P CB 0.028 31.784 31.700 0.092 0.000 0.788 241 E N -1.241 119.056 120.200 0.161 0.000 2.273 241 E HA -0.244 4.130 4.350 0.039 0.000 0.198 241 E C 1.888 178.604 176.600 0.194 0.000 1.002 241 E CA 0.776 57.261 56.400 0.142 0.000 0.828 241 E CB -1.255 28.498 29.700 0.088 0.000 0.747 241 E HN 0.208 nan 8.360 nan 0.000 0.491 242 F N 1.803 121.818 119.950 0.109 0.000 2.236 242 F HA -0.185 4.366 4.527 0.040 0.000 0.302 242 F C 2.008 177.831 175.800 0.039 0.000 1.073 242 F CA 1.165 59.219 58.000 0.090 0.000 1.336 242 F CB -0.100 39.006 39.000 0.177 0.000 1.040 242 F HN -0.115 nan 8.300 nan 0.000 0.507 243 V N 0.220 120.229 119.914 0.158 0.000 2.490 243 V HA -0.297 3.846 4.120 0.039 0.000 0.250 243 V C 1.945 177.980 176.094 -0.098 0.000 1.061 243 V CA 2.241 64.541 62.300 0.000 0.000 1.064 243 V CB -0.619 31.280 31.823 0.126 0.000 0.670 243 V HN 0.287 nan 8.190 nan 0.000 0.461 244 D N -0.421 119.950 120.400 -0.049 0.000 2.194 244 D HA -0.025 4.639 4.640 0.039 0.000 0.204 244 D C 2.007 178.227 176.300 -0.133 0.000 0.964 244 D CA 0.873 54.833 54.000 -0.067 0.000 0.846 244 D CB -0.066 40.720 40.800 -0.023 0.000 0.962 244 D HN 0.384 nan 8.370 nan 0.000 0.490 245 I N 1.115 121.569 120.570 -0.193 0.000 2.286 245 I HA -0.227 3.966 4.170 0.039 0.000 0.248 245 I C 2.051 178.008 176.117 -0.266 0.000 1.115 245 I CA 0.556 61.709 61.300 -0.245 0.000 1.392 245 I CB 0.014 37.865 38.000 -0.248 0.000 1.065 245 I HN -0.014 nan 8.210 nan 0.000 0.418 246 I N 0.607 120.926 120.570 -0.418 0.000 2.163 246 I HA -0.246 3.948 4.170 0.039 0.000 0.240 246 I C 2.105 178.131 176.117 -0.152 0.000 1.081 246 I CA 1.608 62.681 61.300 -0.378 0.000 1.353 246 I CB -1.455 36.250 38.000 -0.491 0.000 1.054 246 I HN 0.257 nan 8.210 nan 0.000 0.407 247 K N 1.202 121.526 120.400 -0.126 0.000 2.574 247 K HA 0.017 4.360 4.320 0.039 0.000 0.193 247 K C 1.750 178.281 176.600 -0.115 0.000 1.035 247 K CA 0.959 57.208 56.287 -0.063 0.000 0.982 247 K CB -0.034 32.438 32.500 -0.047 0.000 0.795 247 K HN 0.325 nan 8.250 nan 0.000 0.491 248 A N 1.308 124.050 122.820 -0.129 0.000 2.169 248 A HA -0.037 4.307 4.320 0.039 0.000 0.210 248 A C 1.939 179.370 177.584 -0.255 0.000 1.168 248 A CA 0.660 52.631 52.037 -0.110 0.000 0.813 248 A CB -0.219 18.757 19.000 -0.039 0.000 0.861 248 A HN 0.323 nan 8.150 nan 0.000 0.481 249 T N -1.255 113.064 114.554 -0.392 0.000 3.361 249 T HA 0.099 4.473 4.350 0.039 0.000 0.251 249 T C 0.680 174.920 174.700 -0.767 0.000 1.131 249 T CA -0.156 61.402 62.100 -0.902 0.000 1.001 249 T CB -0.462 68.000 68.868 -0.676 0.000 1.003 249 T HN 0.502 nan 8.240 nan 0.000 0.558 250 Q N 0.000 119.389 119.800 -0.685 0.000 2.315 250 Q HA 0.000 4.364 4.340 0.039 0.000 0.214 250 Q CA 0.000 55.350 55.803 -0.754 0.000 1.022 250 Q CB 0.000 28.490 28.738 -0.413 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481