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 1tsi_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 VRGELRILYG 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 0.000 174.581 174.600 -0.032 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.213 120.599 120.400 -0.023 0.000 2.444 3 K HA 0.715 5.036 4.320 0.001 0.000 0.252 3 K C -2.787 173.825 176.600 0.021 0.000 0.993 3 K CA -1.857 54.415 56.287 -0.024 0.000 0.847 3 K CB 1.101 33.563 32.500 -0.063 0.000 1.340 3 K HN 0.443 nan 8.250 nan 0.000 0.446 4 P HA 0.034 nan 4.420 nan 0.000 0.329 4 P C -0.920 176.432 177.300 0.086 0.000 1.319 4 P CA -0.467 62.669 63.100 0.059 0.000 0.742 4 P CB 0.300 32.039 31.700 0.065 0.000 1.564 5 Q N 1.206 121.060 119.800 0.091 0.000 2.349 5 Q HA 0.237 4.577 4.340 0.001 0.000 0.254 5 Q C -2.274 173.787 176.000 0.101 0.000 0.980 5 Q CA -2.008 53.852 55.803 0.096 0.000 0.924 5 Q CB 0.487 29.272 28.738 0.079 0.000 1.209 5 Q HN 0.149 nan 8.270 nan 0.000 0.445 6 P HA 0.067 nan 4.420 nan 0.000 0.268 6 P C -0.735 176.572 177.300 0.012 0.000 1.208 6 P CA 0.378 63.535 63.100 0.095 0.000 0.777 6 P CB 0.657 32.395 31.700 0.064 0.000 0.875 7 I N 0.837 121.402 120.570 -0.008 0.000 2.499 7 I HA 0.493 4.663 4.170 0.001 0.000 0.288 7 I C -0.292 175.789 176.117 -0.061 0.000 1.048 7 I CA -0.937 60.333 61.300 -0.050 0.000 1.062 7 I CB 2.080 40.087 38.000 0.011 0.000 1.238 7 I HN 0.281 nan 8.210 nan 0.000 0.426 8 A N 5.460 128.216 122.820 -0.107 0.000 2.293 8 A HA 0.855 5.175 4.320 0.001 0.000 0.312 8 A C -0.274 177.343 177.584 0.056 0.000 1.309 8 A CA -0.443 51.578 52.037 -0.027 0.000 0.839 8 A CB 0.741 19.621 19.000 -0.200 0.000 1.155 8 A HN 0.743 nan 8.150 nan 0.000 0.501 9 A N 2.000 124.902 122.820 0.137 0.000 2.305 9 A HA 0.770 5.091 4.320 0.001 0.000 0.322 9 A C 0.309 177.964 177.584 0.120 0.000 1.187 9 A CA 0.016 52.089 52.037 0.060 0.000 0.825 9 A CB 0.881 19.860 19.000 -0.034 0.000 1.164 9 A HN 1.953 nan 8.150 nan 0.000 0.498 10 A N 2.669 125.380 122.820 -0.180 0.000 2.273 10 A HA 0.521 4.842 4.320 0.001 0.000 0.320 10 A C -0.123 177.248 177.584 -0.355 0.000 1.358 10 A CA -0.585 51.201 52.037 -0.419 0.000 0.910 10 A CB -0.178 18.231 19.000 -0.985 0.000 1.159 10 A HN 0.696 nan 8.150 nan 0.000 0.526 11 N N 2.937 121.568 118.700 -0.114 0.000 2.645 11 N HA 0.115 4.855 4.740 0.001 0.000 0.233 11 N C 0.096 175.670 175.510 0.105 0.000 1.058 11 N CA -0.575 52.450 53.050 -0.043 0.000 0.942 11 N CB 0.055 38.550 38.487 0.012 0.000 1.210 11 N HN 0.717 nan 8.380 nan 0.000 0.512 12 W N 3.087 124.344 121.300 -0.072 0.000 2.699 12 W HA 0.096 4.756 4.660 0.001 0.000 0.249 12 W C 1.156 177.638 176.519 -0.063 0.000 1.280 12 W CA -0.202 57.105 57.345 -0.062 0.000 1.345 12 W CB -0.453 28.979 29.460 -0.048 0.000 1.128 12 W HN 0.505 nan 8.180 nan 0.000 0.642 13 K N -1.327 119.159 120.400 0.144 0.000 1.939 13 K HA -0.362 3.958 4.320 0.001 0.000 0.165 13 K C 0.384 176.998 176.600 0.023 0.000 1.508 13 K CA 1.531 57.825 56.287 0.012 0.000 0.525 13 K CB -1.642 30.842 32.500 -0.027 0.000 0.615 13 K HN 0.041 nan 8.250 nan 0.000 0.888 14 C N 3.348 122.649 119.300 0.002 0.000 2.582 14 C HA 0.347 4.808 4.460 0.001 0.000 0.477 14 C C -0.590 174.405 174.990 0.008 0.000 1.221 14 C CA -0.319 58.697 59.018 -0.004 0.000 1.572 14 C CB -2.255 25.485 27.740 -0.001 0.000 1.866 14 C HN 0.352 nan 8.230 nan 0.000 0.594 15 N N 0.615 119.327 118.700 0.020 0.000 2.647 15 N HA 0.658 5.399 4.740 0.001 0.000 0.266 15 N C -0.286 175.215 175.510 -0.016 0.000 1.373 15 N CA 0.455 53.495 53.050 -0.015 0.000 0.807 15 N CB 2.136 40.586 38.487 -0.062 0.000 1.513 15 N HN 0.710 nan 8.380 nan 0.000 0.505 16 G N 0.248 108.995 108.800 -0.089 0.000 2.712 16 G HA2 -0.077 3.884 3.960 0.001 0.000 0.683 16 G HA3 -0.077 3.884 3.960 0.001 0.000 0.683 16 G C -1.037 173.803 174.900 -0.099 0.000 1.320 16 G CA -0.326 44.666 45.100 -0.181 0.000 0.847 16 G HN 0.852 nan 8.290 nan 0.000 0.553 17 S N -1.118 114.437 115.700 -0.243 0.000 2.595 17 S HA 0.650 5.120 4.470 0.001 0.000 0.281 17 S C 0.878 175.292 174.600 -0.311 0.000 1.117 17 S CA 0.157 58.243 58.200 -0.190 0.000 0.873 17 S CB 2.060 65.190 63.200 -0.116 0.000 1.108 17 S HN 0.976 nan 8.310 nan 0.000 0.477 18 Q N 0.545 120.208 119.800 -0.228 0.000 2.096 18 Q HA -0.271 4.069 4.340 0.001 0.000 0.208 18 Q C 2.383 178.269 176.000 -0.191 0.000 0.993 18 Q CA 2.263 57.940 55.803 -0.210 0.000 0.862 18 Q CB -0.606 28.077 28.738 -0.091 0.000 0.915 18 Q HN 0.797 nan 8.270 nan 0.000 0.416 19 Q N 1.076 120.783 119.800 -0.155 0.000 1.967 19 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 19 Q C 2.353 178.242 176.000 -0.184 0.000 0.985 19 Q CA 2.218 57.938 55.803 -0.139 0.000 0.839 19 Q CB -0.973 27.700 28.738 -0.108 0.000 0.906 19 Q HN 0.749 nan 8.270 nan 0.000 0.423 20 S N 0.805 116.376 115.700 -0.215 0.000 2.407 20 S HA -0.187 4.283 4.470 0.001 0.000 0.235 20 S C 2.034 176.422 174.600 -0.354 0.000 1.036 20 S CA 1.972 60.014 58.200 -0.264 0.000 1.013 20 S CB -0.796 62.249 63.200 -0.257 0.000 0.820 20 S HN 0.642 nan 8.310 nan 0.000 0.476 21 L N 0.987 121.972 121.223 -0.397 0.000 2.049 21 L HA 0.004 4.345 4.340 0.001 0.000 0.203 21 L C 3.009 179.713 176.870 -0.276 0.000 1.074 21 L CA 1.237 55.808 54.840 -0.448 0.000 0.749 21 L CB -1.163 40.565 42.059 -0.552 0.000 0.907 21 L HN 0.318 nan 8.230 nan 0.000 0.439 22 S N 0.385 115.968 115.700 -0.195 0.000 2.380 22 S HA -0.288 4.182 4.470 0.001 0.000 0.229 22 S C 2.302 176.809 174.600 -0.154 0.000 1.043 22 S CA 1.924 60.045 58.200 -0.132 0.000 1.038 22 S CB -0.759 62.379 63.200 -0.104 0.000 0.872 22 S HN 0.611 nan 8.310 nan 0.000 0.456 23 E N 1.708 121.801 120.200 -0.177 0.000 2.049 23 E HA -0.144 4.207 4.350 0.001 0.000 0.198 23 E C 1.933 178.392 176.600 -0.236 0.000 1.007 23 E CA 1.612 57.907 56.400 -0.174 0.000 0.809 23 E CB -1.078 28.516 29.700 -0.177 0.000 0.749 23 E HN 0.502 nan 8.360 nan 0.000 0.450 24 L N -0.675 120.348 121.223 -0.333 0.000 1.943 24 L HA -0.142 4.199 4.340 0.001 0.000 0.215 24 L C 2.971 179.451 176.870 -0.651 0.000 1.074 24 L CA 1.838 56.355 54.840 -0.539 0.000 0.759 24 L CB -0.502 41.199 42.059 -0.598 0.000 0.888 24 L HN 0.342 nan 8.230 nan 0.000 0.433 25 I N 0.046 120.353 120.570 -0.438 0.000 2.229 25 I HA -0.404 3.767 4.170 0.001 0.000 0.250 25 I C 2.109 178.126 176.117 -0.167 0.000 1.096 25 I CA 1.389 62.544 61.300 -0.242 0.000 1.358 25 I CB -0.365 37.592 38.000 -0.071 0.000 1.047 25 I HN 0.389 nan 8.210 nan 0.000 0.422 26 D N 0.256 120.564 120.400 -0.153 0.000 2.078 26 D HA -0.189 4.451 4.640 0.001 0.000 0.193 26 D C 1.982 178.258 176.300 -0.040 0.000 0.990 26 D CA 1.133 55.085 54.000 -0.079 0.000 0.827 26 D CB -0.550 40.208 40.800 -0.070 0.000 0.975 26 D HN 0.159 nan 8.370 nan 0.000 0.451 27 L N 0.905 122.086 121.223 -0.070 0.000 1.963 27 L HA -0.240 4.100 4.340 0.001 0.000 0.220 27 L C 2.157 179.135 176.870 0.180 0.000 1.076 27 L CA 1.732 56.588 54.840 0.028 0.000 0.772 27 L CB -1.161 40.883 42.059 -0.026 0.000 0.892 27 L HN -0.098 nan 8.230 nan 0.000 0.435 28 F N 0.643 120.560 119.950 -0.055 0.000 2.024 28 F HA -0.314 4.213 4.527 0.000 0.000 0.296 28 F C 2.648 178.341 175.800 -0.179 0.000 1.137 28 F CA 1.707 59.589 58.000 -0.197 0.000 1.200 28 F CB -1.915 36.759 39.000 -0.542 0.000 0.954 28 F HN 0.275 nan 8.300 nan 0.000 0.497 29 N N 0.193 118.907 118.700 0.024 0.000 2.069 29 N HA -0.182 4.559 4.740 0.001 0.000 0.196 29 N C 1.387 176.992 175.510 0.158 0.000 1.024 29 N CA 1.781 54.879 53.050 0.079 0.000 0.869 29 N CB -0.754 37.752 38.487 0.032 0.000 1.035 29 N HN 0.139 nan 8.380 nan 0.000 0.434 30 S N -0.238 115.534 115.700 0.121 0.000 2.768 30 S HA 0.117 4.587 4.470 0.001 0.000 0.246 30 S C 0.214 174.902 174.600 0.148 0.000 1.006 30 S CA -0.014 58.252 58.200 0.110 0.000 1.075 30 S CB 0.256 63.497 63.200 0.069 0.000 0.786 30 S HN 0.101 nan 8.310 nan 0.000 0.468 31 T N 2.952 117.647 114.554 0.236 0.000 2.815 31 T HA 0.307 4.657 4.350 0.001 0.000 0.289 31 T C -0.043 174.830 174.700 0.288 0.000 1.000 31 T CA -0.556 61.690 62.100 0.242 0.000 0.958 31 T CB 1.106 70.132 68.868 0.263 0.000 0.944 31 T HN 0.309 nan 8.240 nan 0.000 0.442 32 S N 4.555 120.362 115.700 0.178 0.000 2.439 32 S HA 0.488 4.959 4.470 0.001 0.000 0.282 32 S C -0.046 174.658 174.600 0.173 0.000 1.170 32 S CA -0.684 57.607 58.200 0.153 0.000 1.054 32 S CB -0.229 63.008 63.200 0.063 0.000 0.956 32 S HN 0.608 nan 8.310 nan 0.000 0.490 33 I N 4.226 124.933 120.570 0.229 0.000 2.307 33 I HA 0.231 4.401 4.170 0.001 0.000 0.287 33 I C 0.576 176.718 176.117 0.042 0.000 1.054 33 I CA -0.667 60.703 61.300 0.118 0.000 1.218 33 I CB 0.563 38.590 38.000 0.045 0.000 1.398 33 I HN 0.676 nan 8.210 nan 0.000 0.475 34 N N 3.261 122.014 118.700 0.088 0.000 2.223 34 N HA -0.152 4.588 4.740 0.001 0.000 0.185 34 N C 0.524 176.089 175.510 0.092 0.000 1.016 34 N CA 1.115 54.218 53.050 0.087 0.000 0.863 34 N CB -0.223 38.310 38.487 0.078 0.000 0.983 34 N HN 0.715 nan 8.380 nan 0.000 0.429 35 H N -1.565 117.509 119.070 0.006 0.000 2.645 35 H HA 0.458 5.015 4.556 0.001 0.000 0.308 35 H C -0.909 174.416 175.328 -0.004 0.000 1.495 35 H CA -1.109 54.938 56.048 -0.003 0.000 1.518 35 H CB 0.408 30.159 29.762 -0.018 0.000 1.752 35 H HN -0.213 nan 8.280 nan 0.000 0.797 36 D N 0.372 120.801 120.400 0.048 0.000 2.347 36 D HA 0.329 4.969 4.640 0.001 0.000 0.235 36 D C -1.223 175.058 176.300 -0.031 0.000 1.149 36 D CA -0.102 53.889 54.000 -0.014 0.000 0.850 36 D CB 0.623 41.452 40.800 0.049 0.000 1.061 36 D HN 0.494 nan 8.370 nan 0.000 0.487 37 V N 3.222 123.024 119.914 -0.188 0.000 3.216 37 V HA 0.543 4.663 4.120 0.001 0.000 0.302 37 V C -1.962 174.018 176.094 -0.189 0.000 1.286 37 V CA -0.733 61.454 62.300 -0.188 0.000 1.048 37 V CB 2.377 33.993 31.823 -0.346 0.000 1.081 37 V HN 0.447 nan 8.190 nan 0.000 0.442 38 Q N 2.978 122.666 119.800 -0.186 0.000 2.357 38 Q HA 0.563 4.903 4.340 0.001 0.000 0.266 38 Q C -1.232 174.536 176.000 -0.386 0.000 1.021 38 Q CA -0.181 55.488 55.803 -0.223 0.000 0.784 38 Q CB 1.125 29.788 28.738 -0.126 0.000 1.243 38 Q HN 0.910 nan 8.270 nan 0.000 0.465 39 C N 3.294 122.259 119.300 -0.559 0.000 2.369 39 C HA 0.786 5.247 4.460 0.001 0.000 0.358 39 C C -0.095 174.497 174.990 -0.663 0.000 1.274 39 C CA -0.852 57.675 59.018 -0.819 0.000 1.935 39 C CB 0.233 26.931 27.740 -1.737 0.000 2.431 39 C HN 0.654 nan 8.230 nan 0.000 0.545 40 V N 3.723 123.327 119.914 -0.517 0.000 2.680 40 V HA 0.590 4.710 4.120 0.001 0.000 0.309 40 V C -0.407 175.487 176.094 -0.333 0.000 1.052 40 V CA -0.420 61.602 62.300 -0.463 0.000 0.908 40 V CB 2.057 33.510 31.823 -0.617 0.000 1.001 40 V HN 0.684 nan 8.190 nan 0.000 0.431 41 V N 3.557 123.286 119.914 -0.308 0.000 2.407 41 V HA 0.706 4.827 4.120 0.001 0.000 0.291 41 V C 0.142 175.982 176.094 -0.424 0.000 1.018 41 V CA -0.439 61.581 62.300 -0.466 0.000 0.842 41 V CB 1.716 33.300 31.823 -0.398 0.000 0.996 41 V HN 0.974 nan 8.190 nan 0.000 0.426 42 A N 4.289 126.814 122.820 -0.491 0.000 2.511 42 A HA 0.761 5.081 4.320 0.001 0.000 0.340 42 A C 0.320 177.748 177.584 -0.261 0.000 1.396 42 A CA -0.339 51.530 52.037 -0.280 0.000 0.887 42 A CB 0.392 19.288 19.000 -0.173 0.000 1.145 42 A HN 0.864 nan 8.150 nan 0.000 0.497 43 S N 1.031 116.660 115.700 -0.120 0.000 2.747 43 S HA 0.753 5.224 4.470 0.001 0.000 0.300 43 S C 0.531 175.177 174.600 0.076 0.000 1.121 43 S CA 0.011 58.338 58.200 0.212 0.000 0.995 43 S CB 0.900 64.365 63.200 0.442 0.000 1.113 43 S HN 1.214 nan 8.310 nan 0.000 0.547 44 T N -0.889 113.743 114.554 0.129 0.000 2.802 44 T HA 0.243 4.593 4.350 0.001 0.000 0.305 44 T C 0.683 175.299 174.700 -0.139 0.000 1.053 44 T CA -0.296 61.728 62.100 -0.126 0.000 1.058 44 T CB -0.327 68.431 68.868 -0.183 0.000 0.988 44 T HN 0.394 nan 8.240 nan 0.000 0.539 45 F N 1.264 121.160 119.950 -0.092 0.000 2.095 45 F HA -0.034 4.493 4.527 0.000 0.000 0.298 45 F C 2.772 178.480 175.800 -0.152 0.000 1.104 45 F CA 1.040 58.968 58.000 -0.121 0.000 1.232 45 F CB -1.358 37.559 39.000 -0.138 0.000 0.987 45 F HN 0.380 nan 8.300 nan 0.000 0.475 46 V N -0.690 119.213 119.914 -0.017 0.000 2.453 46 V HA -0.308 3.813 4.120 0.001 0.000 0.252 46 V C 1.263 177.311 176.094 -0.076 0.000 1.068 46 V CA 2.146 64.370 62.300 -0.127 0.000 1.070 46 V CB -1.022 30.661 31.823 -0.234 0.000 0.664 46 V HN 0.504 nan 8.190 nan 0.000 0.461 47 H N -1.835 117.285 119.070 0.084 0.000 2.505 47 H HA 0.208 4.764 4.556 0.000 0.000 0.289 47 H C 1.571 176.994 175.328 0.158 0.000 1.052 47 H CA -0.560 55.553 56.048 0.109 0.000 1.156 47 H CB 0.512 30.347 29.762 0.122 0.000 1.507 47 H HN 0.198 nan 8.280 nan 0.000 0.548 48 L N 0.925 122.287 121.223 0.231 0.000 2.093 48 L HA -0.079 4.261 4.340 0.001 0.000 0.208 48 L C 2.399 179.538 176.870 0.447 0.000 1.085 48 L CA 1.534 56.544 54.840 0.282 0.000 0.755 48 L CB -0.612 41.534 42.059 0.145 0.000 0.904 48 L HN 0.365 nan 8.230 nan 0.000 0.435 49 A N -1.048 122.026 122.820 0.423 0.000 1.873 49 A HA -0.250 4.070 4.320 0.001 0.000 0.215 49 A C 2.359 180.110 177.584 0.279 0.000 1.186 49 A CA 1.882 54.222 52.037 0.505 0.000 0.616 49 A CB -0.601 18.635 19.000 0.394 0.000 0.823 49 A HN 0.489 nan 8.150 nan 0.000 0.442 50 M N -0.388 119.349 119.600 0.228 0.000 2.115 50 M HA -0.205 4.275 4.480 0.001 0.000 0.258 50 M C 2.123 178.505 176.300 0.138 0.000 1.071 50 M CA 2.688 58.082 55.300 0.155 0.000 1.100 50 M CB -0.783 31.893 32.600 0.126 0.000 1.292 50 M HN 0.399 nan 8.290 nan 0.000 0.415 51 T N 1.027 115.687 114.554 0.177 0.000 2.665 51 T HA -0.232 4.118 4.350 0.001 0.000 0.268 51 T C 1.794 176.568 174.700 0.123 0.000 1.035 51 T CA 1.962 64.161 62.100 0.165 0.000 1.151 51 T CB -0.429 68.570 68.868 0.217 0.000 0.862 51 T HN 0.417 nan 8.240 nan 0.000 0.438 52 K N 0.957 121.449 120.400 0.153 0.000 2.020 52 K HA -0.209 4.112 4.320 0.001 0.000 0.212 52 K C 2.425 179.059 176.600 0.058 0.000 1.050 52 K CA 1.900 58.251 56.287 0.107 0.000 0.929 52 K CB -0.208 32.363 32.500 0.118 0.000 0.714 52 K HN 0.562 nan 8.250 nan 0.000 0.443 53 E N 0.320 120.559 120.200 0.064 0.000 2.274 53 E HA -0.164 4.186 4.350 0.001 0.000 0.194 53 E C 1.413 178.035 176.600 0.036 0.000 0.996 53 E CA 0.728 57.151 56.400 0.039 0.000 0.840 53 E CB 0.155 29.883 29.700 0.046 0.000 0.772 53 E HN 0.348 nan 8.360 nan 0.000 0.491 54 R N -0.065 120.462 120.500 0.044 0.000 2.307 54 R HA 0.294 4.635 4.340 0.001 0.000 0.200 54 R C 0.726 177.039 176.300 0.023 0.000 0.893 54 R CA -0.266 55.852 56.100 0.029 0.000 1.042 54 R CB 0.347 30.658 30.300 0.019 0.000 1.059 54 R HN 0.097 nan 8.270 nan 0.000 0.530 55 L N 2.369 123.612 121.223 0.033 0.000 2.433 55 L HA 0.021 4.362 4.340 0.001 0.000 0.275 55 L C 0.569 177.463 176.870 0.039 0.000 1.128 55 L CA 0.120 54.970 54.840 0.016 0.000 0.875 55 L CB 1.151 43.223 42.059 0.022 0.000 1.171 55 L HN 0.180 nan 8.230 nan 0.000 0.463 56 S N 0.855 116.582 115.700 0.044 0.000 2.514 56 S HA -0.001 4.469 4.470 0.001 0.000 0.223 56 S C 0.572 175.243 174.600 0.118 0.000 1.046 56 S CA -0.232 58.006 58.200 0.064 0.000 0.914 56 S CB -0.157 63.069 63.200 0.043 0.000 0.807 56 S HN 0.730 nan 8.310 nan 0.000 0.497 57 H N 3.603 122.686 119.070 0.021 0.000 3.038 57 H HA 0.065 4.621 4.556 0.001 0.000 0.338 57 H C -1.901 173.512 175.328 0.141 0.000 1.041 57 H CA -0.918 55.183 56.048 0.089 0.000 1.394 57 H CB 0.763 30.589 29.762 0.107 0.000 1.357 57 H HN -0.051 nan 8.280 nan 0.000 0.600 58 P HA -0.059 nan 4.420 nan 0.000 0.225 58 P C 0.406 177.876 177.300 0.283 0.000 1.156 58 P CA 1.224 64.453 63.100 0.215 0.000 0.787 58 P CB 0.329 32.055 31.700 0.044 0.000 0.802 59 K N -1.789 118.943 120.400 0.553 0.000 2.404 59 K HA 0.135 4.455 4.320 0.001 0.000 0.194 59 K C 0.104 176.652 176.600 -0.088 0.000 1.023 59 K CA 0.214 56.600 56.287 0.165 0.000 1.094 59 K CB 0.055 32.613 32.500 0.098 0.000 0.841 59 K HN 0.179 nan 8.250 nan 0.000 0.523 60 F N 1.163 121.087 119.950 -0.044 0.000 2.432 60 F HA 0.246 4.773 4.527 -0.000 0.000 0.329 60 F C 0.292 176.020 175.800 -0.120 0.000 1.076 60 F CA -1.226 56.689 58.000 -0.141 0.000 1.018 60 F CB 1.441 40.356 39.000 -0.142 0.000 1.201 60 F HN -0.297 nan 8.300 nan 0.000 0.489 61 V N 1.109 120.989 119.914 -0.056 0.000 2.841 61 V HA 0.625 4.745 4.120 0.001 0.000 0.310 61 V C -0.810 175.208 176.094 -0.126 0.000 1.090 61 V CA -0.981 61.239 62.300 -0.134 0.000 0.930 61 V CB 1.583 33.256 31.823 -0.250 0.000 1.014 61 V HN 0.479 nan 8.190 nan 0.000 0.425 62 I N 3.378 123.939 120.570 -0.014 0.000 2.472 62 I HA 0.832 5.002 4.170 0.001 0.000 0.290 62 I C 0.634 176.782 176.117 0.051 0.000 1.016 62 I CA -0.011 61.295 61.300 0.010 0.000 1.348 62 I CB 1.423 39.477 38.000 0.091 0.000 1.417 62 I HN 1.148 nan 8.210 nan 0.000 0.521 63 A N 4.809 127.643 122.820 0.023 0.000 2.459 63 A HA 0.867 5.187 4.320 0.001 0.000 0.296 63 A C -0.425 177.205 177.584 0.076 0.000 1.039 63 A CA -0.554 51.553 52.037 0.116 0.000 0.698 63 A CB 1.049 20.109 19.000 0.100 0.000 1.261 63 A HN 0.855 nan 8.150 nan 0.000 0.405 64 A N 1.080 123.982 122.820 0.136 0.000 2.429 64 A HA 0.457 4.777 4.320 0.001 0.000 0.242 64 A C 0.594 178.143 177.584 -0.059 0.000 1.088 64 A CA 0.252 52.317 52.037 0.046 0.000 0.784 64 A CB 0.075 19.168 19.000 0.156 0.000 1.038 64 A HN 0.870 nan 8.150 nan 0.000 0.501 65 Q N -0.283 119.387 119.800 -0.217 0.000 2.247 65 Q HA 0.207 4.547 4.340 0.001 0.000 0.211 65 Q C 0.140 176.061 176.000 -0.131 0.000 0.861 65 Q CA 0.061 55.758 55.803 -0.177 0.000 0.949 65 Q CB 0.273 28.872 28.738 -0.231 0.000 1.115 65 Q HN 0.790 nan 8.270 nan 0.000 0.507 66 N N -1.194 117.447 118.700 -0.098 0.000 3.465 66 N HA 0.505 5.246 4.740 0.001 0.000 0.244 66 N C -2.085 173.501 175.510 0.125 0.000 1.454 66 N CA 0.176 53.228 53.050 0.005 0.000 0.865 66 N CB 1.122 39.608 38.487 -0.001 0.000 1.439 66 N HN -0.004 nan 8.380 nan 0.000 0.480 67 A N 0.182 123.036 122.820 0.057 0.000 2.410 67 A HA 0.598 4.918 4.320 0.001 0.000 0.300 67 A C -1.870 175.670 177.584 -0.074 0.000 1.077 67 A CA -0.614 51.423 52.037 -0.000 0.000 0.610 67 A CB 0.385 19.323 19.000 -0.104 0.000 1.371 67 A HN 0.663 nan 8.150 nan 0.000 0.510 68 I N -3.310 117.192 120.570 -0.114 0.000 2.865 68 I HA 0.763 4.934 4.170 0.001 0.000 0.302 68 I C 0.844 176.880 176.117 -0.136 0.000 1.140 68 I CA -0.522 60.684 61.300 -0.158 0.000 1.021 68 I CB 1.934 39.789 38.000 -0.241 0.000 1.233 68 I HN 1.007 nan 8.210 nan 0.000 0.427 69 A N 4.511 127.253 122.820 -0.130 0.000 1.883 69 A HA -0.122 4.199 4.320 0.001 0.000 0.217 69 A C 1.023 178.587 177.584 -0.033 0.000 1.186 69 A CA 1.767 53.757 52.037 -0.079 0.000 0.624 69 A CB -0.314 18.648 19.000 -0.063 0.000 0.822 69 A HN 0.838 nan 8.150 nan 0.000 0.444 70 K N -0.453 119.932 120.400 -0.024 0.000 2.324 70 K HA 0.598 4.919 4.320 0.001 0.000 0.253 70 K C -0.945 175.723 176.600 0.114 0.000 0.932 70 K CA -0.469 55.846 56.287 0.046 0.000 0.799 70 K CB 1.745 34.285 32.500 0.067 0.000 1.154 70 K HN 0.011 nan 8.250 nan 0.000 0.425 71 S N 0.739 116.503 115.700 0.106 0.000 2.579 71 S HA 0.568 5.038 4.470 0.001 0.000 0.275 71 S C 0.289 174.988 174.600 0.164 0.000 1.345 71 S CA 0.597 58.871 58.200 0.122 0.000 1.031 71 S CB 0.929 64.168 63.200 0.064 0.000 0.892 71 S HN 0.945 nan 8.310 nan 0.000 0.529 72 G N 0.026 108.906 108.800 0.135 0.000 2.399 72 G HA2 0.454 4.415 3.960 0.001 0.000 0.256 72 G HA3 0.454 4.415 3.960 0.001 0.000 0.256 72 G C -1.416 173.315 174.900 -0.281 0.000 1.236 72 G CA -0.240 44.828 45.100 -0.053 0.000 0.914 72 G HN 0.922 nan 8.290 nan 0.000 0.482 73 A N -0.034 122.386 122.820 -0.666 0.000 2.922 73 A HA 0.677 4.997 4.320 0.001 0.000 0.298 73 A C -0.962 175.971 177.584 -1.086 0.000 1.588 73 A CA -0.108 51.540 52.037 -0.649 0.000 1.288 73 A CB -1.092 17.612 19.000 -0.492 0.000 1.130 73 A HN 0.756 nan 8.150 nan 0.000 0.557 74 F N 0.764 120.690 119.950 -0.040 0.000 2.584 74 F HA 0.184 4.711 4.527 0.000 0.000 0.328 74 F C 0.871 176.638 175.800 -0.055 0.000 1.407 74 F CA -0.733 57.240 58.000 -0.044 0.000 1.145 74 F CB 0.598 39.569 39.000 -0.048 0.000 1.440 74 F HN 0.256 nan 8.300 nan 0.000 0.580 75 T N 1.710 116.288 114.554 0.040 0.000 2.474 75 T HA 0.264 4.614 4.350 0.001 0.000 0.231 75 T C 1.161 175.871 174.700 0.017 0.000 1.125 75 T CA 1.943 64.047 62.100 0.008 0.000 1.828 75 T CB -0.496 68.362 68.868 -0.017 0.000 1.108 75 T HN 1.004 nan 8.240 nan 0.000 0.479 76 G N 3.229 112.025 108.800 -0.007 0.000 2.428 76 G HA2 -0.138 3.823 3.960 0.001 0.000 0.199 76 G HA3 -0.138 3.823 3.960 0.001 0.000 0.199 76 G C -0.105 174.761 174.900 -0.056 0.000 1.005 76 G CA -0.648 44.437 45.100 -0.026 0.000 0.671 76 G HN 0.577 nan 8.290 nan 0.000 0.485 77 E N 0.424 120.606 120.200 -0.030 0.000 2.277 77 E HA 0.573 4.924 4.350 0.001 0.000 0.274 77 E C -0.522 175.965 176.600 -0.188 0.000 1.022 77 E CA -0.550 55.801 56.400 -0.082 0.000 0.853 77 E CB 2.678 32.368 29.700 -0.016 0.000 1.086 77 E HN 0.124 nan 8.360 nan 0.000 0.397 78 V N 2.480 122.194 119.914 -0.333 0.000 2.370 78 V HA 0.137 4.258 4.120 0.001 0.000 0.283 78 V C 0.277 176.256 176.094 -0.193 0.000 1.023 78 V CA -0.387 61.666 62.300 -0.410 0.000 0.857 78 V CB 1.414 32.668 31.823 -0.949 0.000 0.985 78 V HN 0.736 nan 8.190 nan 0.000 0.443 79 S N 5.143 120.777 115.700 -0.108 0.000 2.707 79 S HA 0.545 5.016 4.470 0.001 0.000 0.276 79 S C 1.046 175.628 174.600 -0.029 0.000 1.179 79 S CA -0.769 57.398 58.200 -0.055 0.000 0.992 79 S CB 1.200 64.400 63.200 0.001 0.000 1.030 79 S HN 0.429 nan 8.310 nan 0.000 0.554 80 L N 0.850 122.061 121.223 -0.019 0.000 2.017 80 L HA 0.010 4.351 4.340 0.001 0.000 0.208 80 L C -0.756 176.242 176.870 0.213 0.000 1.073 80 L CA 1.196 56.057 54.840 0.035 0.000 0.745 80 L CB -1.719 40.334 42.059 -0.010 0.000 0.894 80 L HN 0.496 nan 8.230 nan 0.000 0.432 81 P HA -0.194 nan 4.420 nan 0.000 0.215 81 P C 1.865 179.248 177.300 0.138 0.000 1.157 81 P CA 1.609 64.792 63.100 0.139 0.000 0.874 81 P CB -0.001 31.751 31.700 0.087 0.000 0.790 82 I N -1.512 119.118 120.570 0.099 0.000 2.248 82 I HA -0.249 3.922 4.170 0.001 0.000 0.248 82 I C 2.399 178.607 176.117 0.151 0.000 1.107 82 I CA 1.390 62.739 61.300 0.082 0.000 1.373 82 I CB -0.550 37.450 38.000 0.001 0.000 1.055 82 I HN -0.113 nan 8.210 nan 0.000 0.418 83 L N -0.211 121.134 121.223 0.203 0.000 2.095 83 L HA -0.174 4.166 4.340 0.001 0.000 0.204 83 L C 2.548 179.651 176.870 0.388 0.000 1.080 83 L CA 1.144 56.184 54.840 0.332 0.000 0.759 83 L CB -0.482 41.812 42.059 0.392 0.000 0.914 83 L HN 0.124 nan 8.230 nan 0.000 0.439 84 K N 0.373 120.981 120.400 0.346 0.000 2.020 84 K HA -0.298 4.022 4.320 0.001 0.000 0.212 84 K C 1.777 178.437 176.600 0.100 0.000 1.050 84 K CA 2.359 58.721 56.287 0.125 0.000 0.929 84 K CB -0.156 32.385 32.500 0.068 0.000 0.714 84 K HN 0.226 nan 8.250 nan 0.000 0.443 85 D N -0.444 120.037 120.400 0.135 0.000 2.123 85 D HA -0.216 4.425 4.640 0.001 0.000 0.196 85 D C 1.641 178.031 176.300 0.150 0.000 0.992 85 D CA 1.078 55.147 54.000 0.115 0.000 0.833 85 D CB -0.146 40.727 40.800 0.122 0.000 0.954 85 D HN 0.229 nan 8.370 nan 0.000 0.455 86 F N 0.056 120.046 119.950 0.066 0.000 2.641 86 F HA 0.137 4.666 4.527 0.003 0.000 0.298 86 F C 1.634 177.477 175.800 0.072 0.000 1.146 86 F CA 1.344 59.387 58.000 0.071 0.000 1.464 86 F CB 0.047 39.103 39.000 0.092 0.000 1.101 86 F HN 0.148 nan 8.300 nan 0.000 0.585 87 G N 0.583 109.414 108.800 0.052 0.000 2.130 87 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 87 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 87 G C -0.324 174.607 174.900 0.051 0.000 0.999 87 G CA 0.096 45.179 45.100 -0.029 0.000 0.686 87 G HN 0.291 nan 8.290 nan 0.000 0.515 88 V N 1.972 122.001 119.914 0.192 0.000 2.364 88 V HA 0.359 4.479 4.120 0.001 0.000 0.272 88 V C 0.775 176.984 176.094 0.192 0.000 1.036 88 V CA -0.172 62.300 62.300 0.286 0.000 0.880 88 V CB 1.307 33.402 31.823 0.453 0.000 0.991 88 V HN 0.463 nan 8.190 nan 0.000 0.460 89 N N 2.713 121.486 118.700 0.122 0.000 2.187 89 N HA 0.089 4.829 4.740 0.001 0.000 0.212 89 N C -0.563 175.006 175.510 0.099 0.000 1.152 89 N CA -0.077 52.861 53.050 -0.187 0.000 0.872 89 N CB 0.703 39.039 38.487 -0.252 0.000 1.025 89 N HN 0.571 nan 8.380 nan 0.000 0.514 90 W N 1.134 122.624 121.300 0.317 0.000 2.761 90 W HA 0.680 5.339 4.660 -0.001 0.000 0.340 90 W C -0.366 176.325 176.519 0.287 0.000 1.072 90 W CA -0.607 56.904 57.345 0.277 0.000 1.215 90 W CB 1.359 30.896 29.460 0.128 0.000 1.420 90 W HN -0.212 nan 8.180 nan 0.000 0.519 91 I N 1.176 121.995 120.570 0.415 0.000 3.102 91 I HA 0.678 4.848 4.170 0.001 0.000 0.310 91 I C -1.652 174.553 176.117 0.146 0.000 1.246 91 I CA -1.013 60.388 61.300 0.169 0.000 0.979 91 I CB 2.064 40.010 38.000 -0.091 0.000 1.267 91 I HN 0.072 nan 8.210 nan 0.000 0.451 92 V N 6.264 126.220 119.914 0.070 0.000 2.407 92 V HA 0.541 4.662 4.120 0.001 0.000 0.291 92 V C -0.458 175.654 176.094 0.030 0.000 1.018 92 V CA -0.416 61.926 62.300 0.069 0.000 0.842 92 V CB 1.227 33.086 31.823 0.061 0.000 0.996 92 V HN 0.480 nan 8.190 nan 0.000 0.426 93 L N 3.027 124.263 121.223 0.021 0.000 2.323 93 L HA 0.868 5.208 4.340 0.001 0.000 0.265 93 L C 1.241 178.118 176.870 0.012 0.000 1.012 93 L CA -0.259 54.581 54.840 -0.001 0.000 0.820 93 L CB 1.857 43.892 42.059 -0.040 0.000 1.334 93 L HN 0.787 nan 8.230 nan 0.000 0.427 94 G N -0.479 108.328 108.800 0.012 0.000 2.184 94 G HA2 -0.288 3.673 3.960 0.001 0.000 0.264 94 G HA3 -0.288 3.673 3.960 0.001 0.000 0.264 94 G C 0.413 175.307 174.900 -0.011 0.000 0.975 94 G CA 0.282 45.380 45.100 -0.004 0.000 0.642 94 G HN 0.846 nan 8.290 nan 0.000 0.536 95 H N 1.748 120.796 119.070 -0.037 0.000 3.173 95 H HA 0.102 4.658 4.556 0.000 0.000 0.311 95 H C 2.105 177.382 175.328 -0.085 0.000 0.972 95 H CA 1.452 57.468 56.048 -0.054 0.000 1.384 95 H CB 0.635 30.372 29.762 -0.041 0.000 1.349 95 H HN 0.586 nan 8.280 nan 0.000 0.582 96 S N 3.897 119.124 115.700 -0.788 0.000 2.390 96 S HA -0.326 4.145 4.470 0.001 0.000 0.234 96 S C 1.613 176.132 174.600 -0.134 0.000 1.063 96 S CA 2.022 59.975 58.200 -0.410 0.000 1.108 96 S CB -0.333 62.581 63.200 -0.476 0.000 0.975 96 S HN 0.806 nan 8.310 nan 0.000 0.442 97 E N 0.927 121.230 120.200 0.172 0.000 2.265 97 E HA -0.036 4.314 4.350 0.001 0.000 0.196 97 E C 2.490 178.907 176.600 -0.305 0.000 0.996 97 E CA 1.079 57.274 56.400 -0.341 0.000 0.832 97 E CB -0.118 29.423 29.700 -0.265 0.000 0.756 97 E HN 0.578 nan 8.360 nan 0.000 0.491 98 R N 0.097 120.631 120.500 0.057 0.000 2.075 98 R HA 0.069 4.409 4.340 0.001 0.000 0.226 98 R C 2.265 178.577 176.300 0.020 0.000 1.114 98 R CA 0.689 56.891 56.100 0.171 0.000 0.972 98 R CB -0.141 30.312 30.300 0.256 0.000 0.869 98 R HN 0.047 nan 8.270 nan 0.000 0.437 99 R N 0.928 121.404 120.500 -0.039 0.000 2.088 99 R HA -0.114 4.226 4.340 0.001 0.000 0.232 99 R C 2.417 178.659 176.300 -0.097 0.000 1.136 99 R CA 1.849 57.917 56.100 -0.053 0.000 0.926 99 R CB -0.617 29.637 30.300 -0.076 0.000 0.837 99 R HN 0.204 nan 8.270 nan 0.000 0.429 100 A N 0.266 122.974 122.820 -0.187 0.000 1.869 100 A HA -0.214 4.106 4.320 0.001 0.000 0.218 100 A C 1.776 179.276 177.584 -0.140 0.000 1.203 100 A CA 1.838 53.752 52.037 -0.206 0.000 0.638 100 A CB -0.801 17.959 19.000 -0.400 0.000 0.831 100 A HN 0.464 nan 8.150 nan 0.000 0.450 101 Y N -3.225 116.873 120.300 -0.338 0.000 2.478 101 Y HA 0.232 4.782 4.550 0.000 0.000 0.261 101 Y C 0.581 176.089 175.900 -0.652 0.000 1.127 101 Y CA -0.449 57.321 58.100 -0.550 0.000 1.288 101 Y CB -0.372 37.576 38.460 -0.854 0.000 1.084 101 Y HN 0.420 nan 8.280 nan 0.000 0.530 102 Y N -0.916 119.466 120.300 0.136 0.000 2.713 102 Y HA 0.522 5.073 4.550 0.001 0.000 0.269 102 Y C 1.597 177.524 175.900 0.045 0.000 1.106 102 Y CA -1.218 56.933 58.100 0.085 0.000 1.174 102 Y CB 0.320 38.824 38.460 0.073 0.000 1.186 102 Y HN 0.126 nan 8.280 nan 0.000 0.555 103 G N 1.052 109.909 108.800 0.094 0.000 2.402 103 G HA2 -0.391 3.570 3.960 0.001 0.000 0.300 103 G HA3 -0.391 3.570 3.960 0.001 0.000 0.300 103 G C 0.186 175.117 174.900 0.051 0.000 0.987 103 G CA 0.629 45.763 45.100 0.057 0.000 0.881 103 G HN 0.563 nan 8.290 nan 0.000 0.512 104 E N 1.356 121.591 120.200 0.058 0.000 1.944 104 E HA 0.372 4.722 4.350 0.001 0.000 0.272 104 E C 1.415 178.021 176.600 0.010 0.000 1.195 104 E CA 0.234 56.656 56.400 0.037 0.000 0.926 104 E CB 0.076 29.808 29.700 0.054 0.000 1.051 104 E HN 0.475 nan 8.360 nan 0.000 0.404 105 T N 1.738 116.294 114.554 0.003 0.000 2.788 105 T HA 0.092 4.443 4.350 0.001 0.000 0.287 105 T C 1.229 175.922 174.700 -0.012 0.000 1.007 105 T CA -0.754 61.343 62.100 -0.005 0.000 1.005 105 T CB 0.828 69.695 68.868 -0.000 0.000 1.012 105 T HN 0.285 nan 8.240 nan 0.000 0.530 106 N N 1.063 119.754 118.700 -0.014 0.000 2.060 106 N HA -0.147 4.593 4.740 0.001 0.000 0.195 106 N C 1.732 177.231 175.510 -0.018 0.000 1.028 106 N CA 1.840 54.878 53.050 -0.020 0.000 0.861 106 N CB -0.539 37.936 38.487 -0.020 0.000 1.029 106 N HN 0.738 nan 8.380 nan 0.000 0.428 107 E N 0.092 120.285 120.200 -0.012 0.000 2.107 107 E HA 0.003 4.353 4.350 0.001 0.000 0.191 107 E C 1.930 178.519 176.600 -0.018 0.000 0.982 107 E CA 0.344 56.737 56.400 -0.011 0.000 0.809 107 E CB -0.111 29.586 29.700 -0.005 0.000 0.756 107 E HN 0.301 nan 8.360 nan 0.000 0.459 108 I N 0.393 120.952 120.570 -0.019 0.000 2.163 108 I HA -0.194 3.976 4.170 0.001 0.000 0.240 108 I C 2.172 178.269 176.117 -0.034 0.000 1.081 108 I CA 0.949 62.233 61.300 -0.027 0.000 1.353 108 I CB -1.103 36.886 38.000 -0.018 0.000 1.054 108 I HN 0.008 nan 8.210 nan 0.000 0.407 109 V N 1.578 121.474 119.914 -0.030 0.000 2.261 109 V HA -0.268 3.852 4.120 0.001 0.000 0.246 109 V C 2.903 178.969 176.094 -0.048 0.000 1.047 109 V CA 1.866 64.144 62.300 -0.037 0.000 1.015 109 V CB -1.412 30.391 31.823 -0.033 0.000 0.642 109 V HN 0.449 nan 8.190 nan 0.000 0.446 110 A N 0.043 122.837 122.820 -0.043 0.000 1.884 110 A HA -0.339 3.981 4.320 0.001 0.000 0.219 110 A C 2.055 179.611 177.584 -0.047 0.000 1.197 110 A CA 2.423 54.433 52.037 -0.044 0.000 0.637 110 A CB -0.829 18.156 19.000 -0.025 0.000 0.827 110 A HN 0.561 nan 8.150 nan 0.000 0.450 111 D N -0.664 119.712 120.400 -0.040 0.000 2.219 111 D HA -0.086 4.554 4.640 0.001 0.000 0.205 111 D C 1.954 178.222 176.300 -0.055 0.000 0.970 111 D CA 1.247 55.222 54.000 -0.041 0.000 0.851 111 D CB -0.131 40.647 40.800 -0.036 0.000 0.943 111 D HN 0.595 nan 8.370 nan 0.000 0.488 112 K N 0.267 120.629 120.400 -0.064 0.000 2.137 112 K HA 0.015 4.336 4.320 0.001 0.000 0.202 112 K C 2.229 178.778 176.600 -0.086 0.000 1.052 112 K CA 0.183 56.421 56.287 -0.080 0.000 0.961 112 K CB 0.028 32.478 32.500 -0.084 0.000 0.741 112 K HN -0.066 nan 8.250 nan 0.000 0.452 113 V N 2.206 122.070 119.914 -0.083 0.000 2.252 113 V HA -0.329 3.791 4.120 0.001 0.000 0.249 113 V C 2.487 178.522 176.094 -0.098 0.000 1.056 113 V CA 2.247 64.487 62.300 -0.099 0.000 1.022 113 V CB -0.688 31.064 31.823 -0.118 0.000 0.641 113 V HN 0.389 nan 8.190 nan 0.000 0.445 114 A N -0.240 122.528 122.820 -0.086 0.000 1.859 114 A HA -0.226 4.094 4.320 0.001 0.000 0.217 114 A C 2.446 180.003 177.584 -0.045 0.000 1.198 114 A CA 2.625 54.620 52.037 -0.070 0.000 0.629 114 A CB -1.110 17.861 19.000 -0.049 0.000 0.830 114 A HN 0.658 nan 8.150 nan 0.000 0.446 115 A N -0.310 122.486 122.820 -0.040 0.000 1.917 115 A HA 0.073 4.393 4.320 0.001 0.000 0.219 115 A C 2.533 180.121 177.584 0.007 0.000 1.182 115 A CA 2.519 54.544 52.037 -0.019 0.000 0.633 115 A CB -1.140 17.842 19.000 -0.030 0.000 0.819 115 A HN 1.228 nan 8.150 nan 0.000 0.448 116 A N -0.578 122.224 122.820 -0.030 0.000 1.908 116 A HA -0.006 4.314 4.320 0.001 0.000 0.218 116 A C 2.246 179.922 177.584 0.153 0.000 1.181 116 A CA 1.933 53.974 52.037 0.007 0.000 0.627 116 A CB -0.958 17.966 19.000 -0.127 0.000 0.818 116 A HN 0.427 nan 8.150 nan 0.000 0.445 117 V N -0.147 119.785 119.914 0.030 0.000 2.223 117 V HA -0.229 3.892 4.120 0.001 0.000 0.244 117 V C 3.007 179.112 176.094 0.018 0.000 1.045 117 V CA 1.945 64.244 62.300 -0.001 0.000 1.000 117 V CB -1.508 30.270 31.823 -0.074 0.000 0.635 117 V HN 0.590 nan 8.190 nan 0.000 0.445 118 A N -0.503 122.324 122.820 0.013 0.000 2.139 118 A HA -0.209 4.111 4.320 0.001 0.000 0.221 118 A C 2.224 179.829 177.584 0.035 0.000 1.159 118 A CA 2.113 54.160 52.037 0.017 0.000 0.662 118 A CB -0.590 18.418 19.000 0.013 0.000 0.796 118 A HN 0.509 nan 8.150 nan 0.000 0.463 119 S N -1.494 114.259 115.700 0.089 0.000 2.605 119 S HA 0.376 4.846 4.470 0.001 0.000 0.217 119 S C 1.162 175.760 174.600 -0.004 0.000 0.958 119 S CA 0.626 58.886 58.200 0.100 0.000 0.919 119 S CB -0.099 63.275 63.200 0.290 0.000 0.780 119 S HN 1.638 nan 8.310 nan 0.000 0.507 120 G N 1.385 110.177 108.800 -0.014 0.000 2.256 120 G HA2 -0.253 3.708 3.960 0.001 0.000 0.272 120 G HA3 -0.253 3.708 3.960 0.001 0.000 0.272 120 G C -0.173 174.607 174.900 -0.200 0.000 1.076 120 G CA -0.341 44.694 45.100 -0.107 0.000 0.882 120 G HN 0.413 nan 8.290 nan 0.000 0.497 121 F N -1.187 118.696 119.950 -0.112 0.000 2.403 121 F HA 0.753 5.281 4.527 0.002 0.000 0.326 121 F C 0.787 176.432 175.800 -0.257 0.000 1.081 121 F CA -1.001 56.913 58.000 -0.143 0.000 1.041 121 F CB 1.662 40.613 39.000 -0.080 0.000 1.234 121 F HN 0.063 nan 8.300 nan 0.000 0.503 122 M N 3.442 122.918 119.600 -0.206 0.000 2.208 122 M HA 0.372 4.853 4.480 0.001 0.000 0.352 122 M C -1.571 174.541 176.300 -0.312 0.000 1.137 122 M CA -0.189 54.736 55.300 -0.625 0.000 1.091 122 M CB 0.132 31.788 32.600 -1.574 0.000 1.309 122 M HN 0.170 nan 8.290 nan 0.000 0.408 123 V N 5.830 125.680 119.914 -0.106 0.000 2.461 123 V HA 0.328 4.448 4.120 0.001 0.000 0.275 123 V C 0.207 176.352 176.094 0.085 0.000 1.047 123 V CA -0.321 61.993 62.300 0.023 0.000 0.955 123 V CB 1.077 32.882 31.823 -0.030 0.000 0.988 123 V HN 0.647 nan 8.190 nan 0.000 0.471 124 I N 4.669 125.333 120.570 0.157 0.000 2.306 124 I HA 0.515 4.685 4.170 0.001 0.000 0.288 124 I C 0.520 176.682 176.117 0.075 0.000 1.036 124 I CA -0.123 61.267 61.300 0.151 0.000 1.221 124 I CB 1.178 39.297 38.000 0.198 0.000 1.385 124 I HN 0.720 nan 8.210 nan 0.000 0.472 125 A N 6.483 129.326 122.820 0.040 0.000 2.290 125 A HA 0.573 4.894 4.320 0.001 0.000 0.310 125 A C -0.448 177.138 177.584 0.004 0.000 1.202 125 A CA -0.391 51.648 52.037 0.003 0.000 0.837 125 A CB 0.499 19.478 19.000 -0.036 0.000 1.139 125 A HN 0.760 nan 8.150 nan 0.000 0.509 126 C N 2.459 121.745 119.300 -0.024 0.000 2.365 126 C HA 0.834 5.294 4.460 0.001 0.000 0.349 126 C C 0.249 175.200 174.990 -0.066 0.000 1.191 126 C CA -0.382 58.599 59.018 -0.062 0.000 2.114 126 C CB -0.210 27.443 27.740 -0.145 0.000 2.367 126 C HN 0.800 nan 8.230 nan 0.000 0.530 127 I N -0.313 120.220 120.570 -0.062 0.000 3.093 127 I HA 0.964 5.135 4.170 0.001 0.000 0.308 127 I C -0.410 175.690 176.117 -0.027 0.000 1.303 127 I CA -0.429 60.857 61.300 -0.024 0.000 0.975 127 I CB 2.084 40.097 38.000 0.021 0.000 1.286 127 I HN 0.929 nan 8.210 nan 0.000 0.459 128 G N 2.380 111.196 108.800 0.026 0.000 2.368 128 G HA2 0.402 4.363 3.960 0.001 0.000 0.303 128 G HA3 0.402 4.363 3.960 0.001 0.000 0.303 128 G C -2.051 172.898 174.900 0.081 0.000 1.590 128 G CA -0.933 44.186 45.100 0.032 0.000 0.938 128 G HN 0.911 nan 8.290 nan 0.000 0.675 129 E N 0.111 120.445 120.200 0.224 0.000 2.242 129 E HA 0.622 4.972 4.350 0.001 0.000 0.275 129 E C 0.805 177.551 176.600 0.243 0.000 1.002 129 E CA -0.571 55.957 56.400 0.214 0.000 0.841 129 E CB 1.176 31.011 29.700 0.225 0.000 1.109 129 E HN 0.772 nan 8.360 nan 0.000 0.394 130 T N -0.346 114.294 114.554 0.143 0.000 2.849 130 T HA 0.172 4.522 4.350 0.001 0.000 0.284 130 T C 1.172 175.984 174.700 0.188 0.000 1.004 130 T CA -0.829 61.350 62.100 0.132 0.000 1.021 130 T CB 0.538 69.442 68.868 0.060 0.000 1.013 130 T HN 0.511 nan 8.240 nan 0.000 0.527 131 L N 1.045 122.385 121.223 0.194 0.000 1.997 131 L HA -0.267 4.074 4.340 0.001 0.000 0.216 131 L C 3.042 179.969 176.870 0.095 0.000 1.074 131 L CA 2.128 57.080 54.840 0.187 0.000 0.763 131 L CB -0.659 41.481 42.059 0.135 0.000 0.890 131 L HN 0.878 nan 8.230 nan 0.000 0.434 132 Q N -0.368 119.473 119.800 0.069 0.000 1.998 132 Q HA -0.306 4.035 4.340 0.001 0.000 0.209 132 Q C 1.923 177.938 176.000 0.024 0.000 1.002 132 Q CA 2.347 58.173 55.803 0.039 0.000 0.858 132 Q CB -0.405 28.352 28.738 0.033 0.000 0.932 132 Q HN 0.592 nan 8.270 nan 0.000 0.416 133 E N 0.605 120.823 120.200 0.030 0.000 2.070 133 E HA -0.248 4.102 4.350 0.001 0.000 0.197 133 E C 2.111 178.703 176.600 -0.013 0.000 1.004 133 E CA 1.119 57.528 56.400 0.016 0.000 0.805 133 E CB -0.223 29.496 29.700 0.032 0.000 0.744 133 E HN 0.227 nan 8.360 nan 0.000 0.451 134 R N 1.148 121.633 120.500 -0.025 0.000 2.094 134 R HA -0.244 4.096 4.340 0.001 0.000 0.239 134 R C 2.144 178.365 176.300 -0.131 0.000 1.137 134 R CA 1.996 58.006 56.100 -0.150 0.000 0.943 134 R CB -0.087 29.989 30.300 -0.374 0.000 0.850 134 R HN 0.181 nan 8.270 nan 0.000 0.433 135 E N -0.090 120.066 120.200 -0.074 0.000 2.070 135 E HA -0.185 4.165 4.350 0.001 0.000 0.197 135 E C 1.389 177.963 176.600 -0.044 0.000 1.004 135 E CA 1.892 58.260 56.400 -0.052 0.000 0.805 135 E CB -0.046 29.645 29.700 -0.015 0.000 0.744 135 E HN 0.451 nan 8.360 nan 0.000 0.451 136 S N -0.284 115.397 115.700 -0.031 0.000 2.763 136 S HA 0.208 4.678 4.470 0.001 0.000 0.237 136 S C 1.071 175.651 174.600 -0.033 0.000 0.966 136 S CA 0.080 58.265 58.200 -0.025 0.000 1.017 136 S CB 0.138 63.330 63.200 -0.012 0.000 0.780 136 S HN 0.359 nan 8.310 nan 0.000 0.476 137 G N 2.113 110.881 108.800 -0.053 0.000 2.424 137 G HA2 -0.299 3.661 3.960 0.001 0.000 0.294 137 G HA3 -0.299 3.661 3.960 0.001 0.000 0.294 137 G C 0.528 175.403 174.900 -0.042 0.000 0.939 137 G CA 0.326 45.389 45.100 -0.060 0.000 1.143 137 G HN 0.649 nan 8.290 nan 0.000 0.507 138 R N -0.711 119.769 120.500 -0.035 0.000 2.468 138 R HA 0.147 4.487 4.340 0.001 0.000 0.280 138 R C 2.258 178.550 176.300 -0.014 0.000 0.963 138 R CA 0.388 56.477 56.100 -0.018 0.000 1.083 138 R CB 0.103 30.398 30.300 -0.008 0.000 1.200 138 R HN 0.332 nan 8.270 nan 0.000 0.541 139 T N 1.686 116.224 114.554 -0.026 0.000 2.592 139 T HA -0.284 4.066 4.350 0.001 0.000 0.267 139 T C 1.985 176.684 174.700 -0.002 0.000 1.060 139 T CA 2.231 64.326 62.100 -0.008 0.000 1.167 139 T CB -0.128 68.718 68.868 -0.037 0.000 0.863 139 T HN 0.440 nan 8.240 nan 0.000 0.431 140 A N 0.805 123.613 122.820 -0.019 0.000 2.015 140 A HA -0.002 4.318 4.320 0.001 0.000 0.219 140 A C 2.622 180.195 177.584 -0.018 0.000 1.163 140 A CA 1.709 53.734 52.037 -0.020 0.000 0.646 140 A CB -0.849 18.142 19.000 -0.015 0.000 0.806 140 A HN 0.514 nan 8.150 nan 0.000 0.448 141 V N -1.917 117.990 119.914 -0.011 0.000 2.283 141 V HA -0.133 3.987 4.120 0.001 0.000 0.243 141 V C 2.076 178.157 176.094 -0.022 0.000 1.039 141 V CA 2.073 64.367 62.300 -0.010 0.000 1.016 141 V CB -1.205 30.616 31.823 -0.003 0.000 0.650 141 V HN 0.197 nan 8.190 nan 0.000 0.449 142 V N 1.596 121.504 119.914 -0.010 0.000 2.215 142 V HA -0.263 3.857 4.120 0.001 0.000 0.246 142 V C 2.827 178.910 176.094 -0.019 0.000 1.047 142 V CA 3.158 65.456 62.300 -0.003 0.000 0.999 142 V CB -1.170 30.666 31.823 0.022 0.000 0.635 142 V HN 0.664 nan 8.190 nan 0.000 0.450 143 V N -0.681 119.233 119.914 0.001 0.000 2.252 143 V HA -0.361 3.759 4.120 0.001 0.000 0.255 143 V C 2.222 178.236 176.094 -0.134 0.000 1.071 143 V CA 2.666 64.952 62.300 -0.024 0.000 1.050 143 V CB -1.252 30.578 31.823 0.012 0.000 0.654 143 V HN 0.487 nan 8.190 nan 0.000 0.448 144 L N 0.063 121.182 121.223 -0.172 0.000 2.027 144 L HA -0.125 4.216 4.340 0.001 0.000 0.206 144 L C 2.906 179.563 176.870 -0.355 0.000 1.074 144 L CA 2.240 56.879 54.840 -0.334 0.000 0.745 144 L CB -1.293 40.656 42.059 -0.183 0.000 0.898 144 L HN 0.379 nan 8.230 nan 0.000 0.433 145 T N -0.697 113.756 114.554 -0.169 0.000 2.635 145 T HA -0.274 4.076 4.350 0.001 0.000 0.267 145 T C 1.904 176.517 174.700 -0.144 0.000 1.040 145 T CA 1.564 63.593 62.100 -0.118 0.000 1.156 145 T CB -0.287 68.548 68.868 -0.055 0.000 0.863 145 T HN 0.360 nan 8.240 nan 0.000 0.430 146 Q N -0.059 119.664 119.800 -0.128 0.000 2.045 146 Q HA -0.098 4.242 4.340 0.001 0.000 0.206 146 Q C 2.407 178.308 176.000 -0.164 0.000 0.991 146 Q CA 1.241 56.977 55.803 -0.111 0.000 0.851 146 Q CB -0.312 28.383 28.738 -0.072 0.000 0.911 146 Q HN 0.341 nan 8.270 nan 0.000 0.418 147 I N 0.644 121.047 120.570 -0.278 0.000 2.163 147 I HA -0.244 3.926 4.170 0.001 0.000 0.243 147 I C 2.117 177.983 176.117 -0.419 0.000 1.085 147 I CA 1.600 62.686 61.300 -0.356 0.000 1.347 147 I CB -1.020 36.709 38.000 -0.452 0.000 1.044 147 I HN 0.166 nan 8.210 nan 0.000 0.408 148 A N 0.472 122.926 122.820 -0.609 0.000 2.019 148 A HA -0.104 4.216 4.320 0.001 0.000 0.219 148 A C 2.504 180.106 177.584 0.029 0.000 1.164 148 A CA 1.624 53.557 52.037 -0.173 0.000 0.644 148 A CB -0.760 18.280 19.000 0.066 0.000 0.805 148 A HN 0.502 nan 8.150 nan 0.000 0.449 149 A N 0.057 122.852 122.820 -0.042 0.000 1.940 149 A HA -0.135 4.186 4.320 0.001 0.000 0.219 149 A C 2.083 179.674 177.584 0.011 0.000 1.176 149 A CA 1.675 53.710 52.037 -0.004 0.000 0.631 149 A CB -0.549 18.436 19.000 -0.025 0.000 0.814 149 A HN 0.512 nan 8.150 nan 0.000 0.446 150 I N -0.556 120.010 120.570 -0.006 0.000 2.233 150 I HA -0.204 3.967 4.170 0.001 0.000 0.243 150 I C 2.973 179.114 176.117 0.040 0.000 1.093 150 I CA 0.869 62.156 61.300 -0.022 0.000 1.380 150 I CB -0.352 37.605 38.000 -0.070 0.000 1.067 150 I HN 0.342 nan 8.210 nan 0.000 0.413 151 A N 0.929 123.876 122.820 0.212 0.000 1.859 151 A HA -0.286 4.034 4.320 0.001 0.000 0.217 151 A C 2.288 180.040 177.584 0.280 0.000 1.198 151 A CA 1.925 54.225 52.037 0.438 0.000 0.629 151 A CB -0.672 18.833 19.000 0.842 0.000 0.830 151 A HN 0.285 nan 8.150 nan 0.000 0.446 152 K N -0.623 119.910 120.400 0.221 0.000 2.148 152 K HA -0.276 4.044 4.320 0.001 0.000 0.213 152 K C 1.995 178.658 176.600 0.106 0.000 1.050 152 K CA 2.276 58.653 56.287 0.151 0.000 0.932 152 K CB -0.242 32.323 32.500 0.109 0.000 0.717 152 K HN 0.482 nan 8.250 nan 0.000 0.462 153 K N -0.288 120.156 120.400 0.074 0.000 2.365 153 K HA 0.013 4.334 4.320 0.001 0.000 0.197 153 K C 0.325 176.938 176.600 0.022 0.000 1.042 153 K CA 0.056 56.363 56.287 0.034 0.000 0.987 153 K CB 0.209 32.711 32.500 0.003 0.000 0.779 153 K HN -0.090 nan 8.250 nan 0.000 0.484 154 L N 1.131 122.375 121.223 0.035 0.000 2.399 154 L HA 0.212 4.552 4.340 0.001 0.000 0.265 154 L C 0.216 177.152 176.870 0.110 0.000 1.089 154 L CA 0.018 54.866 54.840 0.012 0.000 0.802 154 L CB 1.040 43.037 42.059 -0.104 0.000 1.180 154 L HN -0.096 nan 8.230 nan 0.000 0.454 155 K N 1.130 121.588 120.400 0.098 0.000 2.211 155 K HA 0.240 4.561 4.320 0.001 0.000 0.237 155 K C 0.626 177.355 176.600 0.216 0.000 1.002 155 K CA -0.806 55.556 56.287 0.125 0.000 0.885 155 K CB 1.251 33.797 32.500 0.075 0.000 1.136 155 K HN 0.338 nan 8.250 nan 0.000 0.448 156 K N 1.043 121.554 120.400 0.185 0.000 2.283 156 K HA -0.081 4.240 4.320 0.001 0.000 0.202 156 K C 1.392 178.111 176.600 0.199 0.000 1.048 156 K CA 1.176 57.586 56.287 0.205 0.000 0.948 156 K CB 0.037 32.591 32.500 0.090 0.000 0.742 156 K HN 0.615 nan 8.250 nan 0.000 0.458 157 A N 1.057 123.959 122.820 0.136 0.000 2.016 157 A HA -0.083 4.238 4.320 0.001 0.000 0.217 157 A C 1.549 179.194 177.584 0.102 0.000 1.162 157 A CA 1.130 53.226 52.037 0.100 0.000 0.662 157 A CB -0.149 18.885 19.000 0.056 0.000 0.812 157 A HN 0.276 nan 8.150 nan 0.000 0.450 158 D N -0.645 119.812 120.400 0.096 0.000 2.144 158 D HA -0.173 4.467 4.640 0.001 0.000 0.199 158 D C 1.421 177.711 176.300 -0.016 0.000 0.984 158 D CA 0.958 54.957 54.000 -0.001 0.000 0.834 158 D CB -0.384 40.358 40.800 -0.096 0.000 0.955 158 D HN 0.706 nan 8.370 nan 0.000 0.465 159 W N 1.767 123.079 121.300 0.020 0.000 2.359 159 W HA -0.090 4.570 4.660 0.000 0.000 0.275 159 W C 2.427 178.956 176.519 0.015 0.000 1.217 159 W CA 0.994 58.355 57.345 0.027 0.000 1.196 159 W CB -0.558 28.927 29.460 0.042 0.000 1.129 159 W HN -0.054 nan 8.180 nan 0.000 0.566 160 A N -0.185 122.741 122.820 0.178 0.000 2.131 160 A HA -0.162 4.159 4.320 0.001 0.000 0.220 160 A C 1.914 179.511 177.584 0.022 0.000 1.158 160 A CA 1.430 53.523 52.037 0.094 0.000 0.665 160 A CB -0.285 18.749 19.000 0.056 0.000 0.795 160 A HN 0.016 nan 8.150 nan 0.000 0.460 161 K N -1.074 119.313 120.400 -0.023 0.000 2.367 161 K HA 0.262 4.583 4.320 0.001 0.000 0.195 161 K C -0.048 176.482 176.600 -0.117 0.000 1.060 161 K CA 0.142 56.363 56.287 -0.110 0.000 1.022 161 K CB 0.255 32.684 32.500 -0.118 0.000 0.894 161 K HN 0.222 nan 8.250 nan 0.000 0.540 162 V N 2.310 122.185 119.914 -0.065 0.000 2.432 162 V HA 0.237 4.357 4.120 0.001 0.000 0.275 162 V C -0.141 176.003 176.094 0.084 0.000 1.043 162 V CA -0.766 61.498 62.300 -0.059 0.000 0.925 162 V CB 1.646 33.303 31.823 -0.277 0.000 0.985 162 V HN -0.237 nan 8.190 nan 0.000 0.466 163 V N 6.695 126.665 119.914 0.093 0.000 2.384 163 V HA 0.476 4.596 4.120 0.001 0.000 0.287 163 V C -0.260 175.916 176.094 0.136 0.000 1.020 163 V CA -0.589 61.807 62.300 0.160 0.000 0.850 163 V CB 1.604 33.560 31.823 0.221 0.000 0.987 163 V HN 0.572 nan 8.190 nan 0.000 0.436 164 I N 3.903 124.570 120.570 0.161 0.000 2.437 164 I HA 0.756 4.926 4.170 0.001 0.000 0.298 164 I C 0.422 176.610 176.117 0.118 0.000 0.984 164 I CA -0.724 60.654 61.300 0.131 0.000 1.214 164 I CB 1.729 39.825 38.000 0.160 0.000 1.365 164 I HN 0.736 nan 8.210 nan 0.000 0.469 165 A N 6.059 128.927 122.820 0.081 0.000 2.332 165 A HA 0.440 4.760 4.320 0.001 0.000 0.300 165 A C -1.444 176.163 177.584 0.039 0.000 1.153 165 A CA -0.513 51.570 52.037 0.076 0.000 0.764 165 A CB 0.310 19.341 19.000 0.052 0.000 1.174 165 A HN 0.564 nan 8.150 nan 0.000 0.467 166 Y N 2.549 122.789 120.300 -0.099 0.000 2.535 166 Y HA 0.368 4.918 4.550 0.000 0.000 0.349 166 Y C 0.094 175.962 175.900 -0.053 0.000 0.992 166 Y CA -0.164 57.856 58.100 -0.133 0.000 1.248 166 Y CB 0.555 38.847 38.460 -0.279 0.000 1.124 166 Y HN 0.671 nan 8.280 nan 0.000 0.520 167 E N 9.023 128.829 120.200 -0.656 0.000 2.003 167 E HA 0.121 4.471 4.350 0.001 0.000 0.279 167 E C -2.342 173.704 176.600 -0.923 0.000 1.132 167 E CA -1.927 54.064 56.400 -0.681 0.000 0.888 167 E CB 0.431 29.852 29.700 -0.464 0.000 1.056 167 E HN 0.482 nan 8.360 nan 0.000 0.399 168 P HA 0.030 nan 4.420 nan 0.000 0.238 168 P C 0.892 177.693 177.300 -0.832 0.000 1.794 168 P CA -0.027 62.515 63.100 -0.930 0.000 1.088 168 P CB 0.493 31.615 31.700 -0.963 0.000 1.923 169 V N 2.626 122.263 119.914 -0.460 0.000 2.453 169 V HA -0.210 3.910 4.120 0.001 0.000 0.252 169 V C 2.153 178.119 176.094 -0.213 0.000 1.068 169 V CA 1.942 64.068 62.300 -0.289 0.000 1.070 169 V CB -1.276 30.457 31.823 -0.150 0.000 0.664 169 V HN 0.577 nan 8.190 nan 0.000 0.461 170 W N 0.255 121.531 121.300 -0.041 0.000 2.424 170 W HA -0.035 4.625 4.660 0.001 0.000 0.264 170 W C 1.775 178.299 176.519 0.009 0.000 1.229 170 W CA 1.065 58.409 57.345 -0.002 0.000 1.208 170 W CB -0.817 28.660 29.460 0.027 0.000 1.127 170 W HN 0.348 nan 8.180 nan 0.000 0.588 171 A N 0.505 123.062 122.820 -0.440 0.000 2.108 171 A HA 0.218 4.538 4.320 0.001 0.000 0.206 171 A C 0.856 178.313 177.584 -0.213 0.000 1.212 171 A CA -0.093 51.747 52.037 -0.327 0.000 0.843 171 A CB -0.418 18.210 19.000 -0.621 0.000 0.902 171 A HN 0.004 nan 8.150 nan 0.000 0.477 172 I N 1.924 122.340 120.570 -0.256 0.000 2.573 172 I HA 0.284 4.454 4.170 0.001 0.000 0.295 172 I C 1.330 177.402 176.117 -0.076 0.000 1.141 172 I CA 0.714 61.917 61.300 -0.162 0.000 1.364 172 I CB -1.412 36.482 38.000 -0.178 0.000 1.447 172 I HN 0.495 nan 8.210 nan 0.000 0.571 173 G N 4.653 113.426 108.800 -0.045 0.000 2.326 173 G HA2 -0.204 3.757 3.960 0.001 0.000 0.286 173 G HA3 -0.204 3.757 3.960 0.001 0.000 0.286 173 G C 0.431 175.337 174.900 0.010 0.000 1.096 173 G CA 0.367 45.462 45.100 -0.009 0.000 1.003 173 G HN 0.867 nan 8.290 nan 0.000 0.503 174 T N -3.547 111.018 114.554 0.017 0.000 3.488 174 T HA 0.496 4.847 4.350 0.001 0.000 0.312 174 T C 1.822 176.555 174.700 0.055 0.000 0.931 174 T CA 1.145 63.272 62.100 0.046 0.000 0.982 174 T CB 0.465 69.377 68.868 0.074 0.000 1.198 174 T HN 2.111 nan 8.240 nan 0.000 0.545 175 G N 2.007 110.830 108.800 0.039 0.000 2.321 175 G HA2 -0.266 3.694 3.960 0.001 0.000 0.287 175 G HA3 -0.266 3.694 3.960 0.001 0.000 0.287 175 G C -0.143 174.797 174.900 0.066 0.000 1.018 175 G CA 0.339 45.465 45.100 0.043 0.000 0.855 175 G HN 0.655 nan 8.290 nan 0.000 0.507 176 K N -0.146 120.302 120.400 0.080 0.000 2.323 176 K HA 0.502 4.822 4.320 0.001 0.000 0.259 176 K C -0.333 176.334 176.600 0.112 0.000 0.947 176 K CA -0.709 55.663 56.287 0.140 0.000 0.819 176 K CB 2.313 34.958 32.500 0.242 0.000 1.109 176 K HN 0.008 nan 8.250 nan 0.000 0.429 177 V N 3.194 123.193 119.914 0.142 0.000 2.318 177 V HA 0.252 4.372 4.120 0.001 0.000 0.271 177 V C 0.300 176.513 176.094 0.197 0.000 1.030 177 V CA -0.968 61.403 62.300 0.118 0.000 0.844 177 V CB 0.952 32.828 31.823 0.088 0.000 1.015 177 V HN 0.819 nan 8.190 nan 0.000 0.460 178 A N 4.480 127.388 122.820 0.146 0.000 2.440 178 A HA 0.583 4.904 4.320 0.001 0.000 0.251 178 A C 0.795 178.516 177.584 0.228 0.000 1.089 178 A CA 0.202 52.409 52.037 0.282 0.000 0.779 178 A CB 0.203 19.285 19.000 0.136 0.000 1.022 178 A HN 0.939 nan 8.150 nan 0.000 0.492 179 T N 0.155 114.843 114.554 0.222 0.000 2.923 179 T HA 0.577 4.927 4.350 0.001 0.000 0.281 179 T C -2.067 172.665 174.700 0.055 0.000 0.995 179 T CA -1.687 60.485 62.100 0.120 0.000 0.985 179 T CB 1.105 70.031 68.868 0.097 0.000 1.114 179 T HN 0.252 nan 8.240 nan 0.000 0.548 180 P HA -0.095 nan 4.420 nan 0.000 0.217 180 P C 1.716 178.984 177.300 -0.054 0.000 1.150 180 P CA 1.026 64.086 63.100 -0.067 0.000 0.832 180 P CB 0.018 31.694 31.700 -0.041 0.000 0.787 181 Q N -0.044 119.754 119.800 -0.004 0.000 2.061 181 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 181 Q C 2.173 178.192 176.000 0.032 0.000 0.984 181 Q CA 1.654 57.460 55.803 0.005 0.000 0.846 181 Q CB -0.335 28.413 28.738 0.017 0.000 0.902 181 Q HN 0.279 nan 8.270 nan 0.000 0.421 182 Q N -0.710 119.144 119.800 0.090 0.000 2.224 182 Q HA -0.090 4.250 4.340 0.001 0.000 0.203 182 Q C 1.831 177.968 176.000 0.228 0.000 0.970 182 Q CA 0.996 56.904 55.803 0.176 0.000 0.865 182 Q CB 0.030 28.963 28.738 0.326 0.000 0.922 182 Q HN 0.465 nan 8.270 nan 0.000 0.445 183 A N 0.539 123.428 122.820 0.115 0.000 1.843 183 A HA -0.229 4.091 4.320 0.001 0.000 0.213 183 A C 2.016 179.660 177.584 0.100 0.000 1.202 183 A CA 1.425 53.512 52.037 0.083 0.000 0.607 183 A CB -0.599 18.120 19.000 -0.468 0.000 0.847 183 A HN 0.259 nan 8.150 nan 0.000 0.445 184 Q N 0.651 120.417 119.800 -0.056 0.000 2.045 184 Q HA -0.242 4.098 4.340 0.001 0.000 0.206 184 Q C 1.751 177.748 176.000 -0.005 0.000 0.991 184 Q CA 2.652 58.415 55.803 -0.067 0.000 0.851 184 Q CB -0.613 28.068 28.738 -0.094 0.000 0.911 184 Q HN 0.761 nan 8.270 nan 0.000 0.418 185 E N -0.177 120.025 120.200 0.003 0.000 2.130 185 E HA -0.237 4.113 4.350 0.001 0.000 0.196 185 E C 1.901 178.484 176.600 -0.029 0.000 0.998 185 E CA 1.177 57.573 56.400 -0.007 0.000 0.806 185 E CB -0.350 29.346 29.700 -0.005 0.000 0.738 185 E HN 0.525 nan 8.360 nan 0.000 0.459 186 A N 1.394 124.186 122.820 -0.046 0.000 1.897 186 A HA -0.147 4.174 4.320 0.001 0.000 0.215 186 A C 1.879 179.315 177.584 -0.245 0.000 1.181 186 A CA 1.080 52.966 52.037 -0.251 0.000 0.620 186 A CB -0.682 17.972 19.000 -0.575 0.000 0.821 186 A HN 0.283 nan 8.150 nan 0.000 0.443 187 H N -0.485 118.466 119.070 -0.200 0.000 2.389 187 H HA -0.057 4.500 4.556 0.000 0.000 0.299 187 H C 2.583 177.868 175.328 -0.072 0.000 1.081 187 H CA 0.926 56.913 56.048 -0.101 0.000 1.345 187 H CB -0.085 29.667 29.762 -0.017 0.000 1.393 187 H HN 0.554 nan 8.280 nan 0.000 0.520 188 A N 1.818 124.672 122.820 0.056 0.000 1.903 188 A HA -0.191 4.129 4.320 0.001 0.000 0.219 188 A C 2.535 180.124 177.584 0.009 0.000 1.191 188 A CA 1.312 53.358 52.037 0.016 0.000 0.638 188 A CB -1.026 17.972 19.000 -0.004 0.000 0.823 188 A HN 0.339 nan 8.150 nan 0.000 0.451 189 L N -0.514 120.700 121.223 -0.015 0.000 1.956 189 L HA -0.247 4.093 4.340 0.001 0.000 0.216 189 L C 2.562 179.455 176.870 0.038 0.000 1.073 189 L CA 2.167 57.005 54.840 -0.003 0.000 0.762 189 L CB -0.481 41.545 42.059 -0.054 0.000 0.889 189 L HN 0.490 nan 8.230 nan 0.000 0.433 190 I N -0.455 120.115 120.570 -0.000 0.000 2.091 190 I HA -0.447 3.723 4.170 0.001 0.000 0.240 190 I C 2.721 178.914 176.117 0.127 0.000 1.046 190 I CA 1.950 63.276 61.300 0.045 0.000 1.306 190 I CB -0.420 37.570 38.000 -0.016 0.000 1.018 190 I HN 0.313 nan 8.210 nan 0.000 0.404 191 R N 0.493 121.040 120.500 0.080 0.000 2.127 191 R HA -0.164 4.176 4.340 0.001 0.000 0.238 191 R C 2.401 178.726 176.300 0.043 0.000 1.134 191 R CA 1.778 57.913 56.100 0.058 0.000 0.975 191 R CB -0.285 30.037 30.300 0.037 0.000 0.865 191 R HN 0.210 nan 8.270 nan 0.000 0.447 192 S N -0.874 114.861 115.700 0.058 0.000 2.355 192 S HA -0.163 4.308 4.470 0.001 0.000 0.222 192 S C 1.255 175.890 174.600 0.059 0.000 1.031 192 S CA 1.203 59.425 58.200 0.037 0.000 0.993 192 S CB -0.381 62.845 63.200 0.043 0.000 0.859 192 S HN 0.629 nan 8.310 nan 0.000 0.453 193 W N 1.779 123.043 121.300 -0.059 0.000 2.421 193 W HA -0.095 4.566 4.660 0.000 0.000 0.270 193 W C 1.580 178.038 176.519 -0.103 0.000 1.233 193 W CA 0.824 58.132 57.345 -0.061 0.000 1.226 193 W CB -0.020 29.419 29.460 -0.035 0.000 1.121 193 W HN 0.052 nan 8.180 nan 0.000 0.579 194 V N -0.980 118.998 119.914 0.107 0.000 2.300 194 V HA -0.241 3.879 4.120 0.001 0.000 0.241 194 V C 2.313 178.239 176.094 -0.280 0.000 1.034 194 V CA 1.870 64.088 62.300 -0.137 0.000 1.021 194 V CB -1.385 30.351 31.823 -0.145 0.000 0.662 194 V HN 0.086 nan 8.190 nan 0.000 0.458 195 S N 0.201 115.798 115.700 -0.173 0.000 2.381 195 S HA -0.272 4.198 4.470 0.001 0.000 0.230 195 S C 2.231 176.711 174.600 -0.200 0.000 1.052 195 S CA 2.403 60.508 58.200 -0.160 0.000 1.068 195 S CB -0.322 62.818 63.200 -0.100 0.000 0.918 195 S HN 0.644 nan 8.310 nan 0.000 0.448 196 S N 0.470 116.029 115.700 -0.235 0.000 2.329 196 S HA 0.025 4.496 4.470 0.001 0.000 0.215 196 S C 1.912 176.287 174.600 -0.375 0.000 1.031 196 S CA 1.072 59.111 58.200 -0.268 0.000 0.985 196 S CB -0.340 62.704 63.200 -0.261 0.000 0.917 196 S HN 0.324 nan 8.310 nan 0.000 0.441 197 K N 0.760 120.788 120.400 -0.621 0.000 2.147 197 K HA 0.101 4.421 4.320 0.001 0.000 0.205 197 K C 1.589 177.898 176.600 -0.484 0.000 1.049 197 K CA 1.089 56.951 56.287 -0.708 0.000 0.936 197 K CB -0.189 31.454 32.500 -1.428 0.000 0.722 197 K HN 0.346 nan 8.250 nan 0.000 0.446 198 I N -2.305 117.984 120.570 -0.469 0.000 3.578 198 I HA 0.237 4.408 4.170 0.001 0.000 0.238 198 I C 0.905 176.864 176.117 -0.262 0.000 1.080 198 I CA 0.323 61.405 61.300 -0.363 0.000 1.538 198 I CB 0.581 38.256 38.000 -0.543 0.000 1.477 198 I HN 0.106 nan 8.210 nan 0.000 0.464 199 G N -0.798 107.843 108.800 -0.266 0.000 2.547 199 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 199 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 199 G C -0.511 174.294 174.900 -0.159 0.000 1.471 199 G CA 0.051 45.044 45.100 -0.180 0.000 0.798 199 G HN 0.179 nan 8.290 nan 0.000 0.504 200 A N -0.529 122.223 122.820 -0.114 0.000 2.218 200 A HA 0.226 4.547 4.320 0.001 0.000 0.209 200 A C 1.697 179.238 177.584 -0.071 0.000 1.168 200 A CA 1.834 53.816 52.037 -0.091 0.000 0.804 200 A CB -0.200 18.756 19.000 -0.073 0.000 0.834 200 A HN 0.639 nan 8.150 nan 0.000 0.482 201 D N 0.154 120.511 120.400 -0.071 0.000 2.144 201 D HA -0.082 4.558 4.640 0.001 0.000 0.207 201 D C 1.802 178.073 176.300 -0.048 0.000 0.970 201 D CA 1.294 55.265 54.000 -0.048 0.000 0.853 201 D CB -1.152 39.625 40.800 -0.038 0.000 1.007 201 D HN 0.132 nan 8.370 nan 0.000 0.469 202 V N 1.769 121.635 119.914 -0.081 0.000 2.231 202 V HA -0.300 3.820 4.120 0.001 0.000 0.248 202 V C 2.819 178.864 176.094 -0.081 0.000 1.054 202 V CA 2.345 64.589 62.300 -0.093 0.000 1.015 202 V CB -0.838 30.852 31.823 -0.222 0.000 0.638 202 V HN 0.261 nan 8.190 nan 0.000 0.444 203 R N 0.931 121.359 120.500 -0.120 0.000 2.112 203 R HA -0.219 4.122 4.340 0.001 0.000 0.242 203 R C 2.275 178.560 176.300 -0.026 0.000 1.137 203 R CA 2.539 58.592 56.100 -0.078 0.000 0.944 203 R CB -1.185 29.065 30.300 -0.084 0.000 0.857 203 R HN 0.514 nan 8.270 nan 0.000 0.435 204 G N 0.612 109.395 108.800 -0.027 0.000 2.432 204 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 204 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 204 G C 1.314 176.220 174.900 0.010 0.000 1.135 204 G CA 0.421 45.515 45.100 -0.010 0.000 0.767 204 G HN 0.362 nan 8.290 nan 0.000 0.550 205 E N -0.461 119.750 120.200 0.018 0.000 2.285 205 E HA 0.062 4.412 4.350 0.001 0.000 0.194 205 E C 0.854 177.497 176.600 0.072 0.000 0.997 205 E CA -0.350 56.075 56.400 0.043 0.000 0.845 205 E CB -0.151 29.578 29.700 0.048 0.000 0.782 205 E HN 0.309 nan 8.360 nan 0.000 0.491 206 L N 2.412 123.681 121.223 0.077 0.000 2.540 206 L HA -0.052 4.288 4.340 0.001 0.000 0.276 206 L C 0.063 177.006 176.870 0.121 0.000 1.212 206 L CA 0.609 55.523 54.840 0.124 0.000 0.893 206 L CB 0.365 42.498 42.059 0.122 0.000 1.138 206 L HN -0.095 nan 8.230 nan 0.000 0.491 207 R N 6.926 127.515 120.500 0.149 0.000 2.255 207 R HA 0.569 4.909 4.340 0.001 0.000 0.326 207 R C -1.065 175.338 176.300 0.173 0.000 0.986 207 R CA -0.562 55.624 56.100 0.143 0.000 0.847 207 R CB 0.894 31.279 30.300 0.141 0.000 1.111 207 R HN 0.553 nan 8.270 nan 0.000 0.452 208 I N 5.174 125.857 120.570 0.189 0.000 2.420 208 I HA 0.248 4.419 4.170 0.001 0.000 0.282 208 I C 0.018 176.346 176.117 0.352 0.000 1.019 208 I CA -0.784 60.670 61.300 0.257 0.000 1.130 208 I CB 1.121 39.303 38.000 0.303 0.000 1.262 208 I HN 0.430 nan 8.210 nan 0.000 0.454 209 L N 4.941 126.339 121.223 0.292 0.000 2.453 209 L HA 0.228 4.569 4.340 0.001 0.000 0.261 209 L C -0.295 176.909 176.870 0.557 0.000 1.179 209 L CA -0.508 54.517 54.840 0.309 0.000 0.813 209 L CB 0.333 42.514 42.059 0.204 0.000 1.110 209 L HN 0.475 nan 8.230 nan 0.000 0.466 210 Y N 0.148 120.661 120.300 0.355 0.000 2.350 210 Y HA 0.383 4.933 4.550 0.000 0.000 0.340 210 Y C 0.871 176.942 175.900 0.285 0.000 1.006 210 Y CA -0.490 57.875 58.100 0.442 0.000 1.166 210 Y CB 1.612 40.396 38.460 0.539 0.000 1.168 210 Y HN 0.602 nan 8.280 nan 0.000 0.502 211 G N 3.968 112.592 108.800 -0.293 0.000 2.662 211 G HA2 0.128 4.088 3.960 0.001 0.000 0.212 211 G HA3 0.128 4.088 3.960 0.001 0.000 0.212 211 G C 0.842 175.385 174.900 -0.595 0.000 1.141 211 G CA 0.270 45.141 45.100 -0.381 0.000 0.797 211 G HN 1.001 nan 8.290 nan 0.000 0.531 212 G N 0.484 108.636 108.800 -1.081 0.000 2.443 212 G HA2 0.270 4.230 3.960 0.001 0.000 0.286 212 G HA3 0.270 4.230 3.960 0.001 0.000 0.286 212 G C 0.594 175.238 174.900 -0.426 0.000 1.393 212 G CA 0.575 45.246 45.100 -0.714 0.000 1.080 212 G HN 0.658 nan 8.290 nan 0.000 0.566 213 S N -0.961 114.586 115.700 -0.255 0.000 2.455 213 S HA 0.393 4.864 4.470 0.001 0.000 0.278 213 S C -0.200 174.336 174.600 -0.106 0.000 1.216 213 S CA -0.746 57.369 58.200 -0.141 0.000 1.055 213 S CB 0.313 63.462 63.200 -0.085 0.000 0.939 213 S HN 0.570 nan 8.310 nan 0.000 0.494 214 V N 4.959 124.796 119.914 -0.129 0.000 2.581 214 V HA 0.715 4.835 4.120 0.001 0.000 0.303 214 V C -0.361 175.644 176.094 -0.149 0.000 1.041 214 V CA -0.920 61.268 62.300 -0.187 0.000 0.907 214 V CB 1.411 33.008 31.823 -0.376 0.000 0.994 214 V HN 1.069 nan 8.190 nan 0.000 0.442 215 N N 1.651 120.258 118.700 -0.155 0.000 2.636 215 N HA 0.424 5.164 4.740 0.001 0.000 0.261 215 N C 0.732 176.180 175.510 -0.104 0.000 1.195 215 N CA -0.112 52.880 53.050 -0.096 0.000 0.902 215 N CB 1.293 39.755 38.487 -0.041 0.000 1.627 215 N HN 0.617 nan 8.380 nan 0.000 0.491 216 G N 1.357 110.110 108.800 -0.078 0.000 2.816 216 G HA2 -0.465 3.496 3.960 0.001 0.000 0.229 216 G HA3 -0.465 3.496 3.960 0.001 0.000 0.229 216 G C 0.934 175.808 174.900 -0.043 0.000 1.158 216 G CA 1.890 46.953 45.100 -0.061 0.000 0.761 216 G HN 0.745 nan 8.290 nan 0.000 0.636 217 K N 1.075 121.461 120.400 -0.024 0.000 1.991 217 K HA -0.141 4.179 4.320 0.001 0.000 0.212 217 K C 2.170 178.769 176.600 -0.002 0.000 1.049 217 K CA 1.475 57.758 56.287 -0.008 0.000 0.932 217 K CB -0.344 32.156 32.500 0.001 0.000 0.717 217 K HN 0.536 nan 8.250 nan 0.000 0.441 218 N N 0.841 119.538 118.700 -0.004 0.000 2.515 218 N HA 0.006 4.746 4.740 0.001 0.000 0.191 218 N C 1.153 176.676 175.510 0.020 0.000 1.182 218 N CA 0.882 53.943 53.050 0.018 0.000 0.879 218 N CB 0.149 38.656 38.487 0.032 0.000 0.984 218 N HN 0.197 nan 8.380 nan 0.000 0.453 219 A N 1.766 124.564 122.820 -0.036 0.000 1.872 219 A HA -0.073 4.247 4.320 0.001 0.000 0.214 219 A C 2.285 179.994 177.584 0.209 0.000 1.187 219 A CA 0.854 52.864 52.037 -0.045 0.000 0.614 219 A CB -0.397 18.463 19.000 -0.234 0.000 0.826 219 A HN 0.360 nan 8.150 nan 0.000 0.442 220 R N 0.186 120.756 120.500 0.116 0.000 2.122 220 R HA -0.179 4.161 4.340 0.001 0.000 0.236 220 R C 2.392 178.774 176.300 0.138 0.000 1.129 220 R CA 2.429 58.599 56.100 0.116 0.000 0.925 220 R CB -1.602 28.732 30.300 0.057 0.000 0.850 220 R HN 0.676 nan 8.270 nan 0.000 0.431 221 T N 0.046 114.659 114.554 0.099 0.000 2.788 221 T HA -0.086 4.264 4.350 0.001 0.000 0.268 221 T C 1.990 176.734 174.700 0.073 0.000 1.044 221 T CA 1.073 63.215 62.100 0.071 0.000 1.139 221 T CB -0.419 68.477 68.868 0.047 0.000 0.867 221 T HN 0.095 nan 8.240 nan 0.000 0.454 222 L N -0.473 120.830 121.223 0.134 0.000 1.943 222 L HA -0.073 4.267 4.340 0.001 0.000 0.215 222 L C 2.589 179.500 176.870 0.069 0.000 1.074 222 L CA 2.243 57.154 54.840 0.119 0.000 0.759 222 L CB -0.764 41.494 42.059 0.332 0.000 0.888 222 L HN 0.224 nan 8.230 nan 0.000 0.433 223 Y N 0.633 120.959 120.300 0.044 0.000 2.365 223 Y HA -0.306 4.244 4.550 0.001 0.000 0.287 223 Y C 2.594 178.439 175.900 -0.093 0.000 1.162 223 Y CA 1.514 59.551 58.100 -0.106 0.000 1.260 223 Y CB -0.242 38.155 38.460 -0.104 0.000 0.976 223 Y HN 0.268 nan 8.280 nan 0.000 0.548 224 Q N 0.102 119.889 119.800 -0.023 0.000 2.437 224 Q HA -0.128 4.213 4.340 0.001 0.000 0.210 224 Q C 0.110 176.004 176.000 -0.177 0.000 0.972 224 Q CA 0.383 56.135 55.803 -0.086 0.000 0.903 224 Q CB 0.040 28.774 28.738 -0.006 0.000 0.967 224 Q HN 0.526 nan 8.270 nan 0.000 0.486 225 Q N 0.250 119.925 119.800 -0.208 0.000 2.304 225 Q HA 0.048 4.389 4.340 0.001 0.000 0.260 225 Q C 0.322 176.160 176.000 -0.270 0.000 0.965 225 Q CA 0.055 55.732 55.803 -0.210 0.000 0.898 225 Q CB 0.743 29.365 28.738 -0.193 0.000 1.196 225 Q HN 0.185 nan 8.270 nan 0.000 0.402 226 R N 1.817 122.200 120.500 -0.195 0.000 2.261 226 R HA -0.173 4.167 4.340 0.001 0.000 0.236 226 R C 0.094 176.292 176.300 -0.170 0.000 1.141 226 R CA 1.279 57.275 56.100 -0.174 0.000 1.001 226 R CB 0.422 30.654 30.300 -0.113 0.000 0.866 226 R HN 0.605 nan 8.270 nan 0.000 0.468 227 D N -0.822 119.468 120.400 -0.183 0.000 2.449 227 D HA 0.054 4.694 4.640 0.001 0.000 0.210 227 D C -0.369 175.829 176.300 -0.169 0.000 1.094 227 D CA 0.150 54.075 54.000 -0.126 0.000 0.846 227 D CB 0.830 41.614 40.800 -0.026 0.000 1.003 227 D HN -0.067 nan 8.370 nan 0.000 0.504 228 V N 2.298 121.994 119.914 -0.363 0.000 2.427 228 V HA 0.104 4.224 4.120 0.001 0.000 0.268 228 V C 0.773 176.693 176.094 -0.290 0.000 1.046 228 V CA 0.045 62.088 62.300 -0.429 0.000 0.970 228 V CB 0.769 32.310 31.823 -0.470 0.000 1.001 228 V HN 0.028 nan 8.190 nan 0.000 0.476 229 N N 3.557 122.212 118.700 -0.074 0.000 2.270 229 N HA 0.458 5.199 4.740 0.001 0.000 0.198 229 N C 0.608 176.179 175.510 0.103 0.000 1.117 229 N CA 0.351 53.415 53.050 0.024 0.000 0.845 229 N CB 0.757 39.284 38.487 0.067 0.000 0.980 229 N HN 0.883 nan 8.380 nan 0.000 0.486 230 G N 0.017 108.783 108.800 -0.055 0.000 2.332 230 G HA2 0.147 4.107 3.960 0.001 0.000 0.265 230 G HA3 0.147 4.107 3.960 0.001 0.000 0.265 230 G C -2.035 172.498 174.900 -0.612 0.000 1.329 230 G CA -0.930 43.974 45.100 -0.326 0.000 0.949 230 G HN -0.006 nan 8.290 nan 0.000 0.476 231 F N -0.706 119.317 119.950 0.121 0.000 2.576 231 F HA 0.760 5.287 4.527 0.000 0.000 0.313 231 F C -0.239 175.612 175.800 0.085 0.000 1.078 231 F CA -1.041 57.026 58.000 0.111 0.000 0.921 231 F CB 2.193 41.221 39.000 0.047 0.000 1.232 231 F HN 0.403 nan 8.300 nan 0.000 0.459 232 L N 4.221 125.630 121.223 0.308 0.000 2.335 232 L HA 0.596 4.936 4.340 0.001 0.000 0.268 232 L C -0.960 175.997 176.870 0.145 0.000 1.037 232 L CA -0.676 54.267 54.840 0.170 0.000 0.895 232 L CB 0.391 42.508 42.059 0.097 0.000 1.266 232 L HN 0.334 nan 8.230 nan 0.000 0.439 233 V N 3.270 123.299 119.914 0.192 0.000 2.509 233 V HA 0.790 4.910 4.120 0.001 0.000 0.284 233 V C 0.934 177.105 176.094 0.128 0.000 1.047 233 V CA -0.030 62.374 62.300 0.173 0.000 0.952 233 V CB 0.590 32.587 31.823 0.289 0.000 0.988 233 V HN 0.702 nan 8.190 nan 0.000 0.469 234 G N 2.655 111.510 108.800 0.091 0.000 3.380 234 G HA2 0.417 4.378 3.960 0.001 0.000 0.188 234 G HA3 0.417 4.378 3.960 0.001 0.000 0.188 234 G C 1.231 176.196 174.900 0.108 0.000 1.892 234 G CA 0.249 45.398 45.100 0.082 0.000 0.912 234 G HN 0.997 nan 8.290 nan 0.000 0.609 235 G N 0.979 109.822 108.800 0.072 0.000 2.681 235 G HA2 -0.126 3.834 3.960 0.001 0.000 0.220 235 G HA3 -0.126 3.834 3.960 0.001 0.000 0.220 235 G C 2.020 176.978 174.900 0.096 0.000 1.210 235 G CA 2.426 47.565 45.100 0.065 0.000 0.783 235 G HN 1.086 nan 8.290 nan 0.000 0.609 236 A N 0.740 123.626 122.820 0.109 0.000 2.186 236 A HA 0.025 4.346 4.320 0.001 0.000 0.219 236 A C 2.620 180.374 177.584 0.283 0.000 1.159 236 A CA 2.386 54.518 52.037 0.158 0.000 0.680 236 A CB -0.631 18.447 19.000 0.130 0.000 0.787 236 A HN 1.006 nan 8.150 nan 0.000 0.467 237 S N -0.581 115.290 115.700 0.286 0.000 2.474 237 S HA 0.000 4.470 4.470 0.001 0.000 0.235 237 S C 1.634 176.438 174.600 0.340 0.000 0.997 237 S CA 1.134 59.492 58.200 0.263 0.000 0.949 237 S CB -0.446 62.828 63.200 0.124 0.000 0.766 237 S HN 0.509 nan 8.310 nan 0.000 0.517 238 L N -0.152 121.176 121.223 0.175 0.000 2.307 238 L HA 0.226 4.566 4.340 0.001 0.000 0.211 238 L C 1.038 177.893 176.870 -0.024 0.000 1.099 238 L CA 0.593 55.413 54.840 -0.034 0.000 0.816 238 L CB -0.088 41.921 42.059 -0.084 0.000 0.952 238 L HN 0.290 nan 8.230 nan 0.000 0.455 239 K N -0.270 120.179 120.400 0.081 0.000 2.416 239 K HA 0.288 4.609 4.320 0.001 0.000 0.244 239 K C -1.835 174.871 176.600 0.176 0.000 1.044 239 K CA -1.635 54.697 56.287 0.076 0.000 0.972 239 K CB 0.144 32.691 32.500 0.078 0.000 1.286 239 K HN -0.326 nan 8.250 nan 0.000 0.500 240 P HA 0.017 nan 4.420 nan 0.000 0.245 240 P C -0.058 177.381 177.300 0.231 0.000 1.206 240 P CA 0.741 63.972 63.100 0.218 0.000 0.781 240 P CB 0.230 32.006 31.700 0.127 0.000 0.994 241 E N -0.943 119.363 120.200 0.176 0.000 2.333 241 E HA -0.178 4.172 4.350 0.001 0.000 0.198 241 E C 1.466 178.143 176.600 0.128 0.000 1.007 241 E CA 0.552 57.021 56.400 0.116 0.000 0.845 241 E CB -0.675 29.069 29.700 0.073 0.000 0.766 241 E HN 0.224 nan 8.360 nan 0.000 0.507 242 F N 1.524 121.555 119.950 0.134 0.000 2.154 242 F HA -0.240 4.287 4.527 0.000 0.000 0.301 242 F C 2.072 177.900 175.800 0.046 0.000 1.087 242 F CA 1.120 59.191 58.000 0.118 0.000 1.274 242 F CB -0.036 39.120 39.000 0.260 0.000 1.009 242 F HN -0.192 nan 8.300 nan 0.000 0.485 243 V N -0.072 119.933 119.914 0.151 0.000 2.548 243 V HA -0.248 3.872 4.120 0.001 0.000 0.249 243 V C 1.931 177.991 176.094 -0.056 0.000 1.055 243 V CA 1.975 64.299 62.300 0.041 0.000 1.065 243 V CB -0.660 31.258 31.823 0.158 0.000 0.681 243 V HN 0.284 nan 8.190 nan 0.000 0.462 244 D N 0.231 120.609 120.400 -0.038 0.000 2.183 244 D HA -0.044 4.596 4.640 0.001 0.000 0.203 244 D C 2.026 178.249 176.300 -0.128 0.000 0.969 244 D CA 1.170 55.137 54.000 -0.054 0.000 0.842 244 D CB 0.071 40.858 40.800 -0.023 0.000 0.957 244 D HN 0.418 nan 8.370 nan 0.000 0.484 245 I N 0.758 121.186 120.570 -0.236 0.000 2.617 245 I HA -0.118 4.052 4.170 0.001 0.000 0.256 245 I C 2.355 178.289 176.117 -0.306 0.000 1.167 245 I CA 0.341 61.444 61.300 -0.328 0.000 1.469 245 I CB 0.028 37.727 38.000 -0.501 0.000 1.098 245 I HN -0.079 nan 8.210 nan 0.000 0.436 246 I N 1.031 121.368 120.570 -0.389 0.000 2.163 246 I HA -0.248 3.922 4.170 0.001 0.000 0.240 246 I C 2.219 178.277 176.117 -0.098 0.000 1.081 246 I CA 1.440 62.559 61.300 -0.303 0.000 1.353 246 I CB -0.405 37.414 38.000 -0.301 0.000 1.054 246 I HN 0.146 nan 8.210 nan 0.000 0.407 247 K N 1.214 121.574 120.400 -0.067 0.000 2.442 247 K HA -0.057 4.263 4.320 0.001 0.000 0.198 247 K C 1.833 178.369 176.600 -0.107 0.000 1.044 247 K CA 1.066 57.335 56.287 -0.031 0.000 0.948 247 K CB -0.169 32.326 32.500 -0.008 0.000 0.762 247 K HN 0.305 nan 8.250 nan 0.000 0.472 248 A N 1.602 124.361 122.820 -0.102 0.000 2.235 248 A HA -0.058 4.263 4.320 0.001 0.000 0.208 248 A C 1.887 179.324 177.584 -0.246 0.000 1.172 248 A CA 1.070 53.060 52.037 -0.079 0.000 0.786 248 A CB -0.607 18.418 19.000 0.041 0.000 0.804 248 A HN 0.362 nan 8.150 nan 0.000 0.479 249 T N -0.954 113.357 114.554 -0.404 0.000 3.361 249 T HA 0.072 4.422 4.350 0.001 0.000 0.251 249 T C 0.632 174.908 174.700 -0.706 0.000 1.131 249 T CA -0.146 61.471 62.100 -0.805 0.000 1.001 249 T CB -0.701 67.682 68.868 -0.810 0.000 1.003 249 T HN 0.494 nan 8.240 nan 0.000 0.558 250 Q N 0.000 119.529 119.800 -0.452 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 250 Q CA 0.000 55.654 55.803 -0.247 0.000 1.022 250 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481