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 2a5z_1_C DATA FIRST_RESID 19 DATA SEQUENCE PLATETTPGL XSPSEKLKLS TLTTSIATSD FYASYDFXXH SIGLTSANNI DATA SEQUENCE SLLSTGNISL QNILSEGNHF GVQPIVSSTT ANASFLAGXL XAIFPKESEL DATA SEQUENCE EVTVYFKTPS AFNPAQLTVI GSTSIGLGIS DRSGLIIENG NAFGGIVKAS DATA SEQUENCE AATETGSTYA LSTSTWYICK FKXLTDDRFK VTLYSDSGTQ LYSYTSTAAX DATA SEQUENCE FRADNATAHI GFKTQCKTAT AGISLISIDL IEFKAKVSAT RAKV 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.294 177.300 -0.010 0.000 1.155 19 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 19 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 20 L N 2.029 123.245 121.223 -0.011 0.000 2.380 20 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 20 L C 0.798 177.661 176.870 -0.012 0.000 1.138 20 L CA -0.001 54.832 54.840 -0.012 0.000 0.832 20 L CB 0.730 42.781 42.059 -0.013 0.000 1.124 20 L HN 0.719 nan 8.230 nan 0.000 0.454 21 A N 3.691 126.503 122.820 -0.012 0.000 2.531 21 A HA 0.453 4.772 4.320 -0.000 0.000 0.236 21 A C 0.250 177.827 177.584 -0.012 0.000 1.062 21 A CA 0.246 52.276 52.037 -0.012 0.000 0.760 21 A CB -0.388 18.605 19.000 -0.012 0.000 0.995 21 A HN 0.819 nan 8.150 nan 0.000 0.501 22 T N 0.946 115.494 114.554 -0.010 0.000 2.910 22 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 22 T C 1.604 176.298 174.700 -0.010 0.000 1.050 22 T CA 0.122 62.216 62.100 -0.010 0.000 1.011 22 T CB 1.423 70.285 68.868 -0.009 0.000 1.195 22 T HN 0.865 nan 8.240 nan 0.000 0.540 23 E N 0.276 120.470 120.200 -0.009 0.000 2.204 23 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 23 E C 1.985 178.581 176.600 -0.007 0.000 0.990 23 E CA 1.869 58.264 56.400 -0.008 0.000 0.821 23 E CB -1.103 28.592 29.700 -0.008 0.000 0.750 23 E HN 0.812 nan 8.360 nan 0.000 0.477 24 T N -4.708 109.842 114.554 -0.007 0.000 3.000 24 T HA 0.254 4.604 4.350 -0.000 0.000 0.248 24 T C 0.987 175.683 174.700 -0.006 0.000 1.034 24 T CA 0.823 62.919 62.100 -0.006 0.000 1.060 24 T CB 0.641 69.506 68.868 -0.005 0.000 0.983 24 T HN 0.279 nan 8.240 nan 0.000 0.482 25 T N 3.572 118.122 114.554 -0.006 0.000 2.886 25 T HA 0.574 4.923 4.350 -0.000 0.000 0.292 25 T C -3.002 171.693 174.700 -0.007 0.000 1.012 25 T CA -1.991 60.105 62.100 -0.006 0.000 0.982 25 T CB 1.803 70.668 68.868 -0.006 0.000 1.018 25 T HN -0.041 nan 8.240 nan 0.000 0.451 26 P HA 0.558 nan 4.420 nan 0.000 0.272 26 P C 0.040 177.335 177.300 -0.008 0.000 1.240 26 P CA 0.076 63.172 63.100 -0.007 0.000 0.791 26 P CB 0.845 32.541 31.700 -0.006 0.000 0.978 27 G N -0.481 108.314 108.800 -0.009 0.000 2.428 27 G HA2 0.429 4.389 3.960 -0.000 0.000 0.305 27 G HA3 0.429 4.389 3.960 -0.000 0.000 0.305 27 G C -1.076 173.818 174.900 -0.010 0.000 1.260 27 G CA -0.792 44.303 45.100 -0.009 0.000 0.853 27 G HN 0.488 nan 8.290 nan 0.000 0.480 31 P HA -0.069 nan 4.420 nan 0.000 0.216 31 P C 1.694 178.969 177.300 -0.040 0.000 1.150 31 P CA 1.828 64.908 63.100 -0.034 0.000 0.837 31 P CB -0.041 31.640 31.700 -0.032 0.000 0.786 32 S N -0.558 115.117 115.700 -0.041 0.000 2.382 32 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 32 S C 1.832 176.403 174.600 -0.048 0.000 1.027 32 S CA 1.348 59.519 58.200 -0.048 0.000 0.991 32 S CB -0.664 62.508 63.200 -0.047 0.000 0.823 32 S HN 0.171 nan 8.310 nan 0.000 0.469 33 E N 0.564 120.739 120.200 -0.042 0.000 2.152 33 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 33 E C 2.134 178.707 176.600 -0.045 0.000 0.983 33 E CA 0.825 57.201 56.400 -0.040 0.000 0.818 33 E CB -0.083 29.598 29.700 -0.033 0.000 0.758 33 E HN 0.524 nan 8.360 nan 0.000 0.467 34 K N 0.791 121.164 120.400 -0.044 0.000 2.057 34 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 34 K C 2.147 178.709 176.600 -0.062 0.000 1.050 34 K CA 0.753 57.011 56.287 -0.049 0.000 0.935 34 K CB -0.031 32.444 32.500 -0.041 0.000 0.715 34 K HN 0.022 nan 8.250 nan 0.000 0.439 35 L N 1.975 123.161 121.223 -0.062 0.000 2.017 35 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 35 L C 2.034 178.854 176.870 -0.085 0.000 1.073 35 L CA 1.827 56.623 54.840 -0.072 0.000 0.745 35 L CB -0.431 41.589 42.059 -0.065 0.000 0.894 35 L HN 0.103 nan 8.230 nan 0.000 0.432 36 K N -1.110 119.246 120.400 -0.072 0.000 2.059 36 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 36 K C 2.011 178.561 176.600 -0.082 0.000 1.050 36 K CA 1.766 58.012 56.287 -0.068 0.000 0.927 36 K CB -0.477 31.991 32.500 -0.053 0.000 0.714 36 K HN 0.201 nan 8.250 nan 0.000 0.447 37 L N 1.135 122.308 121.223 -0.083 0.000 2.141 37 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 37 L C 2.339 179.120 176.870 -0.148 0.000 1.094 37 L CA 1.732 56.517 54.840 -0.091 0.000 0.763 37 L CB -0.739 41.280 42.059 -0.068 0.000 0.908 37 L HN 0.186 nan 8.230 nan 0.000 0.437 38 S N -2.270 113.328 115.700 -0.170 0.000 2.447 38 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 38 S C 1.536 175.828 174.600 -0.513 0.000 1.006 38 S CA 1.198 59.243 58.200 -0.258 0.000 0.957 38 S CB -0.852 62.239 63.200 -0.182 0.000 0.773 38 S HN 0.588 nan 8.310 nan 0.000 0.507 39 T N -0.815 113.498 114.554 -0.403 0.000 3.174 39 T HA 0.435 4.785 4.350 -0.000 0.000 0.269 39 T C 0.096 174.685 174.700 -0.185 0.000 1.017 39 T CA -0.650 61.168 62.100 -0.469 0.000 0.899 39 T CB -0.307 68.503 68.868 -0.097 0.000 1.077 39 T HN 0.272 nan 8.240 nan 0.000 0.552 40 L N 3.485 124.596 121.223 -0.187 0.000 2.462 40 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 40 L C 0.000 176.902 176.870 0.053 0.000 1.166 40 L CA 0.404 55.219 54.840 -0.042 0.000 0.880 40 L CB 0.157 42.181 42.059 -0.058 0.000 1.142 40 L HN 0.145 nan 8.230 nan 0.000 0.473 41 T N 4.136 118.746 114.554 0.093 0.000 2.853 41 T HA 0.078 4.428 4.350 -0.000 0.000 0.298 41 T C 0.370 175.057 174.700 -0.021 0.000 0.978 41 T CA -0.104 62.032 62.100 0.061 0.000 1.152 41 T CB -0.223 68.674 68.868 0.047 0.000 0.914 41 T HN 0.778 nan 8.240 nan 0.000 0.539 42 T N 3.491 117.963 114.554 -0.136 0.000 2.902 42 T HA 0.139 4.489 4.350 -0.000 0.000 0.301 42 T C 1.453 176.152 174.700 -0.002 0.000 1.012 42 T CA -0.280 61.763 62.100 -0.094 0.000 1.151 42 T CB 0.533 69.287 68.868 -0.190 0.000 0.946 42 T HN 0.781 nan 8.240 nan 0.000 0.542 43 S N 3.701 119.418 115.700 0.029 0.000 2.826 43 S HA 0.267 4.737 4.470 -0.000 0.000 0.193 43 S C 0.694 175.330 174.600 0.059 0.000 0.838 43 S CA -0.540 57.686 58.200 0.044 0.000 0.844 43 S CB -0.084 63.133 63.200 0.028 0.000 0.816 43 S HN 0.679 nan 8.310 nan 0.000 0.626 44 I N 2.573 123.171 120.570 0.047 0.000 2.304 44 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 44 I C -0.112 176.042 176.117 0.063 0.000 1.018 44 I CA -0.911 60.418 61.300 0.049 0.000 1.260 44 I CB 0.939 38.958 38.000 0.032 0.000 1.390 44 I HN 0.544 nan 8.210 nan 0.000 0.475 45 A N 5.077 127.947 122.820 0.083 0.000 2.302 45 A HA 0.561 4.881 4.320 -0.000 0.000 0.285 45 A C 0.443 178.072 177.584 0.075 0.000 1.105 45 A CA -0.241 51.859 52.037 0.105 0.000 0.816 45 A CB 1.048 20.139 19.000 0.153 0.000 1.067 45 A HN 0.840 nan 8.150 nan 0.000 0.489 46 T N -0.101 114.500 114.554 0.078 0.000 3.272 46 T HA 0.113 4.463 4.350 -0.000 0.000 0.247 46 T C 1.486 176.228 174.700 0.070 0.000 0.990 46 T CA 0.968 63.104 62.100 0.061 0.000 1.213 46 T CB 0.030 68.926 68.868 0.047 0.000 1.124 46 T HN 1.082 nan 8.240 nan 0.000 0.401 47 S N -0.301 115.450 115.700 0.085 0.000 2.661 47 S HA 0.295 4.764 4.470 -0.000 0.000 0.275 47 S C -0.564 174.112 174.600 0.128 0.000 1.075 47 S CA -0.542 57.713 58.200 0.092 0.000 1.251 47 S CB 0.645 63.887 63.200 0.070 0.000 1.167 47 S HN 0.237 nan 8.310 nan 0.000 0.648 48 D N 0.911 121.399 120.400 0.147 0.000 2.481 48 D HA 0.514 5.154 4.640 -0.000 0.000 0.244 48 D C -1.857 174.608 176.300 0.275 0.000 1.057 48 D CA -0.289 53.826 54.000 0.191 0.000 0.848 48 D CB 2.161 43.043 40.800 0.137 0.000 1.388 48 D HN 0.265 nan 8.370 nan 0.000 0.475 49 F N 2.325 122.393 119.950 0.196 0.000 2.520 49 F HA 0.479 5.006 4.527 -0.000 0.000 0.322 49 F C -1.760 174.216 175.800 0.293 0.000 1.103 49 F CA -0.738 57.402 58.000 0.233 0.000 0.926 49 F CB 1.425 40.597 39.000 0.287 0.000 1.154 49 F HN 0.242 nan 8.300 nan 0.000 0.453 50 Y N 4.295 124.169 120.300 -0.711 0.000 2.457 50 Y HA 0.770 5.319 4.550 -0.000 0.000 0.343 50 Y C -1.530 173.968 175.900 -0.671 0.000 0.994 50 Y CA -0.719 57.114 58.100 -0.445 0.000 1.031 50 Y CB 1.802 40.161 38.460 -0.169 0.000 1.246 50 Y HN 0.891 nan 8.280 nan 0.000 0.449 51 A N 3.242 125.615 122.820 -0.744 0.000 2.547 51 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 51 A C -1.357 176.088 177.584 -0.232 0.000 1.056 51 A CA -0.098 51.757 52.037 -0.303 0.000 0.688 51 A CB 1.320 20.300 19.000 -0.032 0.000 1.282 51 A HN 1.123 nan 8.150 nan 0.000 0.400 52 S N 0.484 116.197 115.700 0.023 0.000 2.550 52 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 52 S C -1.461 173.294 174.600 0.259 0.000 1.145 52 S CA -0.613 57.677 58.200 0.151 0.000 0.852 52 S CB 1.574 64.876 63.200 0.169 0.000 1.119 52 S HN 1.749 nan 8.310 nan 0.000 0.465 53 Y N 0.845 121.204 120.300 0.098 0.000 2.470 53 Y HA 0.588 5.138 4.550 -0.000 0.000 0.341 53 Y C -0.634 175.288 175.900 0.036 0.000 1.021 53 Y CA -1.049 57.034 58.100 -0.028 0.000 1.025 53 Y CB 2.336 40.663 38.460 -0.222 0.000 1.266 53 Y HN 0.848 nan 8.280 nan 0.000 0.448 54 D N 4.634 124.644 120.400 -0.650 0.000 2.440 54 D HA 0.178 4.818 4.640 -0.000 0.000 0.216 54 D C -0.394 175.669 176.300 -0.395 0.000 1.150 54 D CA 0.306 54.135 54.000 -0.286 0.000 0.832 54 D CB -0.160 40.617 40.800 -0.038 0.000 0.992 54 D HN 0.496 nan 8.370 nan 0.000 0.502 59 S N 4.512 120.083 115.700 -0.215 0.000 2.540 59 S HA 0.224 4.693 4.470 -0.000 0.000 0.218 59 S C 0.635 175.120 174.600 -0.191 0.000 0.977 59 S CA -0.437 57.691 58.200 -0.119 0.000 0.918 59 S CB 0.147 63.342 63.200 -0.008 0.000 0.806 59 S HN 0.467 nan 8.310 nan 0.000 0.496 60 I N 3.172 123.485 120.570 -0.429 0.000 2.664 60 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 60 I C 1.545 177.592 176.117 -0.116 0.000 1.154 60 I CA 1.325 62.473 61.300 -0.254 0.000 1.402 60 I CB -0.881 36.956 38.000 -0.272 0.000 1.395 60 I HN 0.567 nan 8.210 nan 0.000 0.545 61 G N 5.501 114.275 108.800 -0.043 0.000 2.179 61 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 61 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 61 G C -0.077 174.823 174.900 -0.000 0.000 1.010 61 G CA -0.201 44.895 45.100 -0.007 0.000 0.736 61 G HN 0.542 nan 8.290 nan 0.000 0.513 62 L N 1.839 123.063 121.223 0.002 0.000 2.259 62 L HA 0.686 5.026 4.340 -0.000 0.000 0.288 62 L C 1.496 178.384 176.870 0.030 0.000 1.051 62 L CA 0.728 55.571 54.840 0.005 0.000 0.824 62 L CB 1.044 43.104 42.059 0.002 0.000 1.206 62 L HN 0.324 nan 8.230 nan 0.000 0.429 63 T N -0.850 113.706 114.554 0.004 0.000 3.023 63 T HA 0.346 4.696 4.350 -0.000 0.000 0.253 63 T C 0.428 175.114 174.700 -0.023 0.000 1.038 63 T CA 0.371 62.476 62.100 0.008 0.000 0.962 63 T CB -0.161 68.707 68.868 0.000 0.000 1.018 63 T HN 0.629 nan 8.240 nan 0.000 0.521 64 S N -0.297 115.363 115.700 -0.066 0.000 2.587 64 S HA 0.788 5.258 4.470 -0.000 0.000 0.269 64 S C -1.671 172.800 174.600 -0.215 0.000 1.154 64 S CA -0.630 57.502 58.200 -0.113 0.000 0.824 64 S CB 1.413 64.572 63.200 -0.069 0.000 1.118 64 S HN 1.149 nan 8.310 nan 0.000 0.462 65 A N 1.330 123.976 122.820 -0.291 0.000 2.555 65 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 65 A C -0.525 176.932 177.584 -0.211 0.000 1.060 65 A CA -0.781 51.035 52.037 -0.368 0.000 0.710 65 A CB 0.430 18.872 19.000 -0.930 0.000 1.282 65 A HN 1.477 nan 8.150 nan 0.000 0.399 66 N N 2.255 120.903 118.700 -0.086 0.000 2.714 66 N HA -0.228 4.512 4.740 -0.000 0.000 0.252 66 N C 0.406 175.924 175.510 0.013 0.000 1.014 66 N CA 1.585 54.635 53.050 -0.000 0.000 0.735 66 N CB -0.961 37.566 38.487 0.067 0.000 0.924 66 N HN 0.903 nan 8.380 nan 0.000 0.540 67 N N -2.721 115.981 118.700 0.003 0.000 2.967 67 N HA -0.216 4.524 4.740 -0.000 0.000 0.212 67 N C -0.194 175.299 175.510 -0.028 0.000 0.884 67 N CA 1.394 54.462 53.050 0.031 0.000 1.030 67 N CB -1.123 37.465 38.487 0.168 0.000 1.018 67 N HN 0.619 nan 8.380 nan 0.000 0.596 68 I N 1.546 122.086 120.570 -0.051 0.000 2.331 68 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 68 I C 0.381 176.478 176.117 -0.035 0.000 0.998 68 I CA -0.226 61.037 61.300 -0.061 0.000 1.267 68 I CB 1.422 39.445 38.000 0.040 0.000 1.386 68 I HN -0.081 nan 8.210 nan 0.000 0.476 69 S N 7.185 122.896 115.700 0.019 0.000 2.549 69 S HA 0.420 4.890 4.470 -0.000 0.000 0.279 69 S C -0.176 174.426 174.600 0.003 0.000 1.321 69 S CA -0.381 57.841 58.200 0.037 0.000 1.054 69 S CB 0.342 63.635 63.200 0.155 0.000 0.899 69 S HN 0.354 nan 8.310 nan 0.000 0.497 70 L N 4.211 125.419 121.223 -0.025 0.000 2.417 70 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 70 L C -1.026 175.824 176.870 -0.033 0.000 1.023 70 L CA -0.157 54.680 54.840 -0.005 0.000 0.901 70 L CB 0.342 42.519 42.059 0.197 0.000 1.227 70 L HN 0.397 nan 8.230 nan 0.000 0.454 71 L N 1.898 122.956 121.223 -0.275 0.000 2.298 71 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 71 L C -0.008 176.816 176.870 -0.076 0.000 1.013 71 L CA -0.203 54.541 54.840 -0.159 0.000 0.824 71 L CB 1.871 43.791 42.059 -0.231 0.000 1.221 71 L HN 0.453 nan 8.230 nan 0.000 0.418 72 S N 1.395 117.151 115.700 0.093 0.000 2.462 72 S HA 0.710 5.180 4.470 -0.000 0.000 0.294 72 S C 0.031 174.666 174.600 0.058 0.000 1.144 72 S CA -0.637 57.660 58.200 0.161 0.000 1.088 72 S CB 1.698 65.019 63.200 0.202 0.000 1.009 72 S HN 0.711 nan 8.310 nan 0.000 0.484 73 T N -1.504 113.078 114.554 0.047 0.000 2.906 73 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 73 T C 0.676 175.389 174.700 0.021 0.000 1.075 73 T CA -0.247 61.862 62.100 0.015 0.000 1.005 73 T CB 1.326 70.185 68.868 -0.015 0.000 1.136 73 T HN 1.162 nan 8.240 nan 0.000 0.498 74 G N 1.871 110.677 108.800 0.010 0.000 2.225 74 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 74 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 74 G C 0.386 175.295 174.900 0.015 0.000 1.024 74 G CA 0.144 45.249 45.100 0.008 0.000 0.784 74 G HN 1.343 nan 8.290 nan 0.000 0.507 75 N N -1.982 116.730 118.700 0.020 0.000 2.721 75 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 75 N C 0.589 176.115 175.510 0.026 0.000 1.072 75 N CA 1.221 54.284 53.050 0.022 0.000 0.710 75 N CB -0.869 37.626 38.487 0.013 0.000 0.993 75 N HN 0.952 nan 8.380 nan 0.000 0.547 76 I N 0.833 121.427 120.570 0.041 0.000 2.880 76 I HA -0.081 4.089 4.170 -0.000 0.000 0.296 76 I C 0.733 176.869 176.117 0.032 0.000 1.220 76 I CA 0.621 61.949 61.300 0.047 0.000 1.435 76 I CB 0.726 38.781 38.000 0.090 0.000 1.339 76 I HN 0.167 nan 8.210 nan 0.000 0.583 77 S N 7.766 123.475 115.700 0.015 0.000 2.415 77 S HA 0.415 4.885 4.470 -0.000 0.000 0.313 77 S C -0.404 174.181 174.600 -0.024 0.000 1.067 77 S CA -0.841 57.358 58.200 -0.002 0.000 1.099 77 S CB -0.428 62.770 63.200 -0.003 0.000 0.991 77 S HN 0.480 nan 8.310 nan 0.000 0.491 78 L N 5.460 126.658 121.223 -0.042 0.000 2.369 78 L HA 0.299 4.638 4.340 -0.000 0.000 0.279 78 L C 0.885 177.718 176.870 -0.061 0.000 1.108 78 L CA -0.658 54.128 54.840 -0.091 0.000 0.852 78 L CB 0.441 42.423 42.059 -0.128 0.000 1.169 78 L HN 0.515 nan 8.230 nan 0.000 0.452 79 Q N 2.224 121.989 119.800 -0.058 0.000 2.407 79 Q HA 0.169 4.509 4.340 -0.000 0.000 0.214 79 Q C -0.258 175.728 176.000 -0.023 0.000 1.043 79 Q CA -0.413 55.370 55.803 -0.034 0.000 0.983 79 Q CB 0.490 29.209 28.738 -0.032 0.000 1.211 79 Q HN 0.498 nan 8.270 nan 0.000 0.564 80 N N 0.329 119.027 118.700 -0.004 0.000 2.458 80 N HA 0.007 4.747 4.740 -0.000 0.000 0.258 80 N C -0.171 175.344 175.510 0.008 0.000 1.219 80 N CA -0.189 52.869 53.050 0.014 0.000 0.902 80 N CB 0.376 38.875 38.487 0.021 0.000 1.076 80 N HN 0.309 nan 8.380 nan 0.000 0.455 81 I N 3.214 123.796 120.570 0.020 0.000 2.775 81 I HA -0.016 4.154 4.170 -0.000 0.000 0.290 81 I C 0.277 176.390 176.117 -0.006 0.000 1.203 81 I CA 0.311 61.615 61.300 0.008 0.000 1.433 81 I CB -0.879 37.130 38.000 0.015 0.000 1.354 81 I HN 0.436 nan 8.210 nan 0.000 0.579 82 L N 3.834 125.049 121.223 -0.013 0.000 2.322 82 L HA 0.812 5.152 4.340 -0.000 0.000 0.252 82 L C -0.313 176.540 176.870 -0.028 0.000 1.055 82 L CA -0.593 54.242 54.840 -0.008 0.000 0.849 82 L CB 1.633 43.706 42.059 0.022 0.000 1.446 82 L HN 0.347 nan 8.230 nan 0.000 0.416 83 S N -0.749 114.947 115.700 -0.007 0.000 2.542 83 S HA 0.759 5.229 4.470 -0.000 0.000 0.293 83 S C -1.375 173.267 174.600 0.070 0.000 1.089 83 S CA -0.650 57.558 58.200 0.014 0.000 0.961 83 S CB 1.633 64.836 63.200 0.004 0.000 1.062 83 S HN 0.815 nan 8.310 nan 0.000 0.483 84 E N 0.700 120.959 120.200 0.099 0.000 2.278 84 E HA 0.634 4.984 4.350 -0.000 0.000 0.272 84 E C 0.533 177.169 176.600 0.060 0.000 0.890 84 E CA -0.826 55.640 56.400 0.111 0.000 0.770 84 E CB 1.094 30.914 29.700 0.200 0.000 1.212 84 E HN 0.747 nan 8.360 nan 0.000 0.415 85 G N 4.285 113.105 108.800 0.032 0.000 2.660 85 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.321 85 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.321 85 G C 0.549 175.393 174.900 -0.092 0.000 1.246 85 G CA 0.516 45.602 45.100 -0.024 0.000 1.000 85 G HN 0.669 nan 8.290 nan 0.000 0.550 86 N N 1.520 120.083 118.700 -0.229 0.000 2.398 86 N HA 0.010 4.749 4.740 -0.000 0.000 0.188 86 N C 0.122 175.361 175.510 -0.451 0.000 1.122 86 N CA 0.328 53.184 53.050 -0.323 0.000 0.866 86 N CB -0.045 38.215 38.487 -0.378 0.000 0.970 86 N HN 0.545 nan 8.380 nan 0.000 0.462 87 H N 0.413 119.294 119.070 -0.315 0.000 3.008 87 H HA 0.028 4.584 4.556 -0.000 0.000 0.268 87 H C -0.578 174.669 175.328 -0.135 0.000 1.323 87 H CA -0.269 55.541 56.048 -0.396 0.000 1.401 87 H CB -0.629 28.586 29.762 -0.912 0.000 1.556 87 H HN 0.050 nan 8.280 nan 0.000 0.502 88 F N 2.376 122.241 119.950 -0.143 0.000 2.421 88 F HA 0.382 4.908 4.527 -0.000 0.000 0.358 88 F C 0.747 176.524 175.800 -0.038 0.000 1.115 88 F CA -0.014 57.937 58.000 -0.081 0.000 1.160 88 F CB 0.675 39.613 39.000 -0.103 0.000 1.123 88 F HN 0.710 nan 8.300 nan 0.000 0.508 89 G N 4.714 113.200 108.800 -0.523 0.000 3.316 89 G HA2 0.016 3.976 3.960 -0.000 0.000 0.445 89 G HA3 0.016 3.976 3.960 -0.000 0.000 0.445 89 G C -1.711 173.138 174.900 -0.085 0.000 1.002 89 G CA -0.364 44.497 45.100 -0.400 0.000 0.818 89 G HN 0.927 nan 8.290 nan 0.000 0.404 90 V N 3.225 123.127 119.914 -0.021 0.000 2.588 90 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 90 V C 0.130 176.223 176.094 -0.001 0.000 1.042 90 V CA -0.781 61.549 62.300 0.050 0.000 0.877 90 V CB 2.001 33.927 31.823 0.172 0.000 0.996 90 V HN 0.941 nan 8.190 nan 0.000 0.425 91 Q N 7.122 126.866 119.800 -0.093 0.000 2.430 91 Q HA 0.477 4.817 4.340 -0.000 0.000 0.245 91 Q C -2.752 173.153 176.000 -0.159 0.000 1.021 91 Q CA -1.821 53.906 55.803 -0.126 0.000 0.867 91 Q CB 1.701 30.340 28.738 -0.166 0.000 1.210 91 Q HN 0.426 nan 8.270 nan 0.000 0.487 92 P HA 0.329 nan 4.420 nan 0.000 0.278 92 P C -0.862 176.384 177.300 -0.090 0.000 1.238 92 P CA -0.163 62.886 63.100 -0.085 0.000 0.794 92 P CB 1.004 32.669 31.700 -0.058 0.000 0.955 93 I N 1.362 121.898 120.570 -0.058 0.000 2.533 93 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 93 I C -0.766 175.343 176.117 -0.012 0.000 1.056 93 I CA -0.926 60.350 61.300 -0.041 0.000 1.057 93 I CB 2.376 40.377 38.000 0.000 0.000 1.240 93 I HN -0.038 nan 8.210 nan 0.000 0.423 94 V N 3.864 123.772 119.914 -0.010 0.000 2.735 94 V HA 0.422 4.542 4.120 -0.000 0.000 0.310 94 V C 0.151 176.248 176.094 0.005 0.000 1.061 94 V CA -0.718 61.579 62.300 -0.004 0.000 0.913 94 V CB 2.320 34.136 31.823 -0.011 0.000 1.005 94 V HN 0.900 nan 8.190 nan 0.000 0.428 95 S N 3.195 118.899 115.700 0.006 0.000 2.580 95 S HA 0.475 4.945 4.470 -0.000 0.000 0.266 95 S C 0.295 174.899 174.600 0.006 0.000 1.354 95 S CA 0.137 58.342 58.200 0.008 0.000 1.008 95 S CB 1.076 64.279 63.200 0.006 0.000 0.898 95 S HN 1.217 nan 8.310 nan 0.000 0.555 96 S N -0.196 115.508 115.700 0.007 0.000 2.795 96 S HA 0.545 5.015 4.470 -0.000 0.000 0.308 96 S C 0.797 175.399 174.600 0.003 0.000 1.098 96 S CA -0.104 58.099 58.200 0.005 0.000 0.934 96 S CB 0.375 63.580 63.200 0.008 0.000 1.300 96 S HN 1.112 nan 8.310 nan 0.000 0.566 97 T N -1.408 113.148 114.554 0.002 0.000 3.219 97 T HA 0.261 4.611 4.350 -0.000 0.000 0.249 97 T C 0.128 174.828 174.700 -0.000 0.000 1.099 97 T CA -0.089 62.012 62.100 0.001 0.000 0.988 97 T CB -0.830 68.038 68.868 0.001 0.000 0.999 97 T HN 0.519 nan 8.240 nan 0.000 0.550 98 T N 2.750 117.304 114.554 0.000 0.000 2.771 98 T HA 0.696 5.046 4.350 -0.000 0.000 0.281 98 T C 0.250 174.948 174.700 -0.004 0.000 0.982 98 T CA -0.672 61.427 62.100 -0.002 0.000 0.978 98 T CB 1.341 70.209 68.868 -0.000 0.000 0.930 98 T HN 0.478 nan 8.240 nan 0.000 0.447 99 A N 3.420 126.236 122.820 -0.007 0.000 2.462 99 A HA 0.452 4.772 4.320 -0.000 0.000 0.243 99 A C 1.027 178.603 177.584 -0.014 0.000 1.076 99 A CA -0.336 51.694 52.037 -0.010 0.000 0.773 99 A CB -0.252 18.741 19.000 -0.012 0.000 1.010 99 A HN 0.932 nan 8.150 nan 0.000 0.493 100 N N -1.533 117.157 118.700 -0.018 0.000 2.909 100 N HA -0.176 4.564 4.740 -0.000 0.000 0.242 100 N C 0.292 175.789 175.510 -0.022 0.000 0.975 100 N CA 1.227 54.262 53.050 -0.025 0.000 0.921 100 N CB -2.084 36.385 38.487 -0.030 0.000 1.112 100 N HN 1.363 nan 8.380 nan 0.000 0.581 101 A N 0.675 123.489 122.820 -0.010 0.000 2.565 101 A HA 0.438 4.758 4.320 -0.000 0.000 0.237 101 A C 0.894 178.481 177.584 0.006 0.000 1.053 101 A CA 1.065 53.104 52.037 0.003 0.000 0.755 101 A CB 0.198 19.205 19.000 0.012 0.000 0.980 101 A HN 0.798 nan 8.150 nan 0.000 0.506 102 S N 0.982 116.694 115.700 0.021 0.000 2.570 102 S HA 0.731 5.200 4.470 -0.000 0.000 0.270 102 S C -0.984 173.686 174.600 0.115 0.000 1.149 102 S CA -0.647 57.568 58.200 0.026 0.000 0.837 102 S CB 1.219 64.392 63.200 -0.044 0.000 1.124 102 S HN 1.288 nan 8.310 nan 0.000 0.465 103 F N 1.460 121.395 119.950 -0.025 0.000 2.507 103 F HA 0.787 5.314 4.527 -0.000 0.000 0.325 103 F C -1.355 174.459 175.800 0.023 0.000 1.116 103 F CA -1.026 56.996 58.000 0.038 0.000 0.930 103 F CB 1.486 40.555 39.000 0.115 0.000 1.146 103 F HN 0.794 nan 8.300 nan 0.000 0.447 104 L N 5.872 126.618 121.223 -0.794 0.000 2.376 104 L HA 0.811 5.151 4.340 -0.000 0.000 0.275 104 L C -1.291 175.223 176.870 -0.592 0.000 0.987 104 L CA -0.593 53.937 54.840 -0.516 0.000 0.828 104 L CB 1.553 43.430 42.059 -0.305 0.000 1.249 104 L HN 0.824 nan 8.230 nan 0.000 0.409 105 A N 3.921 126.682 122.820 -0.099 0.000 2.273 105 A HA 0.854 5.174 4.320 -0.000 0.000 0.320 105 A C -0.090 177.701 177.584 0.347 0.000 1.358 105 A CA 0.188 52.350 52.037 0.209 0.000 0.910 105 A CB 0.727 20.119 19.000 0.654 0.000 1.159 105 A HN 0.858 nan 8.150 nan 0.000 0.526 111 I N -3.026 117.304 120.570 -0.400 0.000 3.578 111 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 111 I C -0.026 175.673 176.117 -0.697 0.000 1.280 111 I CA 0.472 61.410 61.300 -0.604 0.000 1.347 111 I CB 0.012 37.493 38.000 -0.865 0.000 1.051 111 I HN 0.050 nan 8.210 nan 0.000 0.460 112 F N 4.126 123.997 119.950 -0.132 0.000 2.449 112 F HA 0.553 5.080 4.527 -0.000 0.000 0.329 112 F C -2.277 173.505 175.800 -0.031 0.000 1.245 112 F CA -3.199 54.758 58.000 -0.072 0.000 1.193 112 F CB -0.107 38.866 39.000 -0.045 0.000 1.425 112 F HN -0.063 nan 8.300 nan 0.000 0.544 113 P HA 0.087 nan 4.420 nan 0.000 0.273 113 P C 0.753 178.114 177.300 0.101 0.000 1.250 113 P CA -0.391 62.750 63.100 0.068 0.000 0.793 113 P CB 1.125 32.842 31.700 0.028 0.000 1.011 114 K N 1.163 121.611 120.400 0.079 0.000 2.127 114 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 114 K C 1.381 178.029 176.600 0.080 0.000 1.047 114 K CA 1.739 58.076 56.287 0.084 0.000 0.927 114 K CB -0.523 32.016 32.500 0.065 0.000 0.716 114 K HN 0.456 nan 8.250 nan 0.000 0.450 115 E N 2.056 122.298 120.200 0.069 0.000 2.418 115 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 115 E C 1.636 178.287 176.600 0.085 0.000 1.026 115 E CA 1.371 57.810 56.400 0.064 0.000 0.862 115 E CB -0.074 29.655 29.700 0.049 0.000 0.799 115 E HN 0.520 nan 8.360 nan 0.000 0.518 116 S N 0.884 116.652 115.700 0.114 0.000 2.453 116 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 116 S C 0.617 175.301 174.600 0.139 0.000 1.005 116 S CA 0.516 58.808 58.200 0.155 0.000 0.949 116 S CB -0.482 62.866 63.200 0.247 0.000 0.774 116 S HN 0.361 nan 8.310 nan 0.000 0.510 117 E N 0.565 120.833 120.200 0.114 0.000 2.269 117 E HA -0.200 4.150 4.350 -0.000 0.000 0.223 117 E C -0.363 176.290 176.600 0.089 0.000 1.244 117 E CA 0.318 56.773 56.400 0.092 0.000 0.713 117 E CB -1.973 27.772 29.700 0.074 0.000 1.178 117 E HN 0.627 nan 8.360 nan 0.000 0.370 118 L N 0.971 122.241 121.223 0.078 0.000 2.559 118 L HA -0.000 4.340 4.340 -0.000 0.000 0.282 118 L C 0.352 177.253 176.870 0.052 0.000 1.232 118 L CA 1.265 56.093 54.840 -0.020 0.000 0.885 118 L CB 0.511 42.447 42.059 -0.207 0.000 1.131 118 L HN 0.212 nan 8.230 nan 0.000 0.498 119 E N 3.579 123.794 120.200 0.026 0.000 2.176 119 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 119 E C -1.677 174.905 176.600 -0.030 0.000 0.893 119 E CA -0.788 55.648 56.400 0.059 0.000 0.761 119 E CB 1.490 31.233 29.700 0.071 0.000 1.133 119 E HN 0.512 nan 8.360 nan 0.000 0.409 120 V N 3.716 123.620 119.914 -0.018 0.000 2.448 120 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 120 V C -0.364 175.689 176.094 -0.068 0.000 1.025 120 V CA -0.638 61.517 62.300 -0.242 0.000 0.859 120 V CB 1.904 33.468 31.823 -0.432 0.000 0.988 120 V HN 0.719 nan 8.190 nan 0.000 0.431 121 T N 4.253 118.764 114.554 -0.072 0.000 2.807 121 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 121 T C -0.559 174.198 174.700 0.096 0.000 0.993 121 T CA -0.482 61.644 62.100 0.043 0.000 0.970 121 T CB 1.777 70.698 68.868 0.089 0.000 0.950 121 T HN 0.352 nan 8.240 nan 0.000 0.441 122 V N 3.663 123.649 119.914 0.121 0.000 2.531 122 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 122 V C -1.366 174.888 176.094 0.268 0.000 1.034 122 V CA -1.045 61.396 62.300 0.234 0.000 0.865 122 V CB 1.345 33.297 31.823 0.216 0.000 0.995 122 V HN 0.874 nan 8.190 nan 0.000 0.424 123 Y N 5.888 126.347 120.300 0.265 0.000 2.353 123 Y HA 0.700 5.250 4.550 -0.000 0.000 0.340 123 Y C -0.070 176.055 175.900 0.375 0.000 0.972 123 Y CA -0.616 57.659 58.100 0.291 0.000 1.157 123 Y CB 1.231 39.830 38.460 0.231 0.000 1.157 123 Y HN 0.704 nan 8.280 nan 0.000 0.495 124 F N 0.614 120.782 119.950 0.364 0.000 2.613 124 F HA 0.716 5.242 4.527 -0.000 0.000 0.310 124 F C -1.518 174.225 175.800 -0.095 0.000 1.085 124 F CA -1.607 56.460 58.000 0.111 0.000 0.945 124 F CB 1.782 40.782 39.000 0.001 0.000 1.298 124 F HN 0.161 nan 8.300 nan 0.000 0.455 125 K N 2.058 122.192 120.400 -0.442 0.000 2.323 125 K HA 0.434 4.754 4.320 -0.000 0.000 0.259 125 K C -0.619 175.842 176.600 -0.232 0.000 0.947 125 K CA -0.622 55.143 56.287 -0.869 0.000 0.819 125 K CB 1.716 33.095 32.500 -1.868 0.000 1.109 125 K HN 0.968 nan 8.250 nan 0.000 0.429 126 T N 2.271 116.799 114.554 -0.044 0.000 2.932 126 T HA 0.197 4.547 4.350 -0.000 0.000 0.312 126 T C -2.089 172.532 174.700 -0.131 0.000 1.071 126 T CA -1.237 60.919 62.100 0.094 0.000 1.128 126 T CB 0.506 69.544 68.868 0.283 0.000 0.984 126 T HN 0.396 nan 8.240 nan 0.000 0.549 127 P HA 0.113 nan 4.420 nan 0.000 0.271 127 P C 0.951 178.075 177.300 -0.295 0.000 1.244 127 P CA -0.438 62.556 63.100 -0.177 0.000 0.793 127 P CB 0.510 32.148 31.700 -0.103 0.000 0.984 128 S N -0.762 114.804 115.700 -0.222 0.000 2.522 128 S HA 0.195 4.665 4.470 -0.000 0.000 0.227 128 S C 0.773 175.226 174.600 -0.246 0.000 0.986 128 S CA 0.279 58.348 58.200 -0.218 0.000 0.929 128 S CB -0.421 62.696 63.200 -0.137 0.000 0.769 128 S HN 0.708 nan 8.310 nan 0.000 0.529 129 A N 0.702 123.370 122.820 -0.252 0.000 2.427 129 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 129 A C -0.787 176.673 177.584 -0.208 0.000 1.036 129 A CA -0.785 51.122 52.037 -0.217 0.000 0.701 129 A CB 0.640 19.587 19.000 -0.088 0.000 1.250 129 A HN 0.190 nan 8.150 nan 0.000 0.412 130 F N 1.930 121.880 119.950 -0.001 0.000 2.444 130 F HA 0.456 4.983 4.527 -0.000 0.000 0.331 130 F C 1.008 176.805 175.800 -0.005 0.000 1.167 130 F CA 0.127 58.126 58.000 -0.001 0.000 1.262 130 F CB 0.853 39.854 39.000 0.002 0.000 1.196 130 F HN 0.627 nan 8.300 nan 0.000 0.583 131 N N 2.114 120.945 118.700 0.218 0.000 2.371 131 N HA 0.231 4.971 4.740 -0.000 0.000 0.280 131 N C -2.457 173.097 175.510 0.073 0.000 1.084 131 N CA -1.634 51.480 53.050 0.106 0.000 0.892 131 N CB 2.820 41.346 38.487 0.067 0.000 1.653 131 N HN 0.043 nan 8.380 nan 0.000 0.480 132 P HA -0.057 nan 4.420 nan 0.000 0.223 132 P C 0.761 178.068 177.300 0.011 0.000 1.144 132 P CA 0.809 63.919 63.100 0.017 0.000 0.783 132 P CB 0.198 31.903 31.700 0.008 0.000 0.771 133 A N -0.847 121.982 122.820 0.016 0.000 2.169 133 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 133 A C 1.235 178.821 177.584 0.003 0.000 1.153 133 A CA 0.292 52.332 52.037 0.006 0.000 0.756 133 A CB -0.775 18.229 19.000 0.006 0.000 0.813 133 A HN 0.261 nan 8.150 nan 0.000 0.471 134 Q N -0.361 119.449 119.800 0.017 0.000 2.296 134 Q HA 0.480 4.820 4.340 -0.000 0.000 0.262 134 Q C -1.115 174.871 176.000 -0.023 0.000 0.981 134 Q CA -0.062 55.748 55.803 0.012 0.000 0.905 134 Q CB 1.266 30.041 28.738 0.062 0.000 1.186 134 Q HN 0.352 nan 8.270 nan 0.000 0.399 135 L N 2.481 123.670 121.223 -0.056 0.000 2.441 135 L HA 0.515 4.855 4.340 -0.000 0.000 0.270 135 L C -1.281 175.494 176.870 -0.158 0.000 0.973 135 L CA 0.121 54.901 54.840 -0.099 0.000 0.842 135 L CB 2.311 44.316 42.059 -0.089 0.000 1.239 135 L HN 0.496 nan 8.230 nan 0.000 0.406 136 T N 3.951 118.380 114.554 -0.209 0.000 2.876 136 T HA 0.799 5.149 4.350 -0.000 0.000 0.289 136 T C -1.104 173.394 174.700 -0.337 0.000 1.014 136 T CA -0.537 61.377 62.100 -0.310 0.000 0.986 136 T CB 2.002 70.697 68.868 -0.288 0.000 1.021 136 T HN 0.330 nan 8.240 nan 0.000 0.458 137 V N 3.152 122.838 119.914 -0.381 0.000 2.638 137 V HA 0.536 4.656 4.120 -0.000 0.000 0.306 137 V C -0.798 175.125 176.094 -0.285 0.000 1.052 137 V CA -0.844 61.269 62.300 -0.312 0.000 0.885 137 V CB 1.868 33.538 31.823 -0.255 0.000 0.999 137 V HN 0.805 nan 8.190 nan 0.000 0.424 138 I N 4.407 124.852 120.570 -0.209 0.000 2.330 138 I HA 0.814 4.984 4.170 -0.000 0.000 0.286 138 I C 0.732 176.724 176.117 -0.207 0.000 1.025 138 I CA 0.594 61.815 61.300 -0.131 0.000 1.197 138 I CB 1.119 39.101 38.000 -0.030 0.000 1.358 138 I HN 0.939 nan 8.210 nan 0.000 0.467 139 G N 3.710 112.254 108.800 -0.427 0.000 2.373 139 G HA2 0.121 4.081 3.960 -0.000 0.000 0.250 139 G HA3 0.121 4.081 3.960 -0.000 0.000 0.250 139 G C -0.960 173.618 174.900 -0.537 0.000 1.304 139 G CA -0.272 44.304 45.100 -0.873 0.000 0.948 139 G HN 0.582 nan 8.290 nan 0.000 0.474 140 S N -1.176 114.297 115.700 -0.379 0.000 2.610 140 S HA 0.794 5.264 4.470 -0.000 0.000 0.273 140 S C -0.073 174.578 174.600 0.085 0.000 1.274 140 S CA 0.612 58.760 58.200 -0.086 0.000 1.023 140 S CB 1.878 65.075 63.200 -0.006 0.000 0.962 140 S HN 1.885 nan 8.310 nan 0.000 0.523 141 T N 0.538 115.212 114.554 0.200 0.000 2.957 141 T HA 0.428 4.778 4.350 -0.000 0.000 0.336 141 T C -0.838 173.992 174.700 0.216 0.000 1.462 141 T CA -0.648 61.532 62.100 0.133 0.000 1.073 141 T CB 1.062 69.910 68.868 -0.033 0.000 1.319 141 T HN 0.784 nan 8.240 nan 0.000 0.485 142 S N 2.796 118.530 115.700 0.057 0.000 2.558 142 S HA 0.281 4.751 4.470 -0.000 0.000 0.288 142 S C 0.606 175.212 174.600 0.011 0.000 1.318 142 S CA -0.420 57.807 58.200 0.045 0.000 1.056 142 S CB 0.009 63.164 63.200 -0.075 0.000 0.853 142 S HN 0.637 nan 8.310 nan 0.000 0.505 143 I N 1.993 122.570 120.570 0.012 0.000 2.882 143 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 143 I C 1.333 177.404 176.117 -0.076 0.000 1.139 143 I CA 1.141 62.402 61.300 -0.064 0.000 1.379 143 I CB 0.091 38.036 38.000 -0.091 0.000 1.410 143 I HN 0.917 nan 8.210 nan 0.000 0.594 144 G N 4.726 113.463 108.800 -0.105 0.000 2.591 144 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.298 144 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.298 144 G C 0.540 175.402 174.900 -0.064 0.000 1.195 144 G CA 0.482 45.533 45.100 -0.081 0.000 0.989 144 G HN 0.619 nan 8.290 nan 0.000 0.551 145 L N 2.773 123.967 121.223 -0.048 0.000 2.552 145 L HA 0.306 4.646 4.340 -0.000 0.000 0.227 145 L C 2.176 179.017 176.870 -0.047 0.000 1.146 145 L CA 0.304 55.120 54.840 -0.041 0.000 0.858 145 L CB -0.853 41.188 42.059 -0.030 0.000 0.969 145 L HN 0.698 nan 8.230 nan 0.000 0.451 146 G N 0.051 108.819 108.800 -0.052 0.000 2.491 146 G HA2 0.257 4.217 3.960 -0.000 0.000 0.238 146 G HA3 0.257 4.217 3.960 -0.000 0.000 0.238 146 G C 0.220 175.074 174.900 -0.077 0.000 1.277 146 G CA -0.120 44.944 45.100 -0.059 0.000 0.851 146 G HN 0.240 nan 8.290 nan 0.000 0.573 147 I N 0.209 120.727 120.570 -0.086 0.000 4.481 147 I HA 0.056 4.226 4.170 -0.000 0.000 0.353 147 I C 1.853 177.901 176.117 -0.115 0.000 1.296 147 I CA 0.336 61.578 61.300 -0.096 0.000 1.228 147 I CB 0.287 38.243 38.000 -0.072 0.000 1.725 147 I HN 0.532 nan 8.210 nan 0.000 0.608 148 S N -1.332 114.284 115.700 -0.140 0.000 2.478 148 S HA 0.249 4.719 4.470 -0.000 0.000 0.222 148 S C 0.377 174.827 174.600 -0.251 0.000 1.008 148 S CA 0.021 58.128 58.200 -0.156 0.000 0.928 148 S CB 0.073 63.196 63.200 -0.130 0.000 0.781 148 S HN 0.292 nan 8.310 nan 0.000 0.518 149 D N 1.438 121.607 120.400 -0.385 0.000 2.896 149 D HA 0.496 5.136 4.640 -0.000 0.000 0.241 149 D C -0.620 175.351 176.300 -0.549 0.000 1.188 149 D CA -0.435 53.142 54.000 -0.705 0.000 0.879 149 D CB 2.315 42.153 40.800 -1.603 0.000 1.553 149 D HN 0.462 nan 8.370 nan 0.000 0.515 150 R N -0.730 119.567 120.500 -0.338 0.000 2.709 150 R HA 0.675 5.015 4.340 -0.000 0.000 0.270 150 R C -1.751 174.558 176.300 0.013 0.000 1.038 150 R CA -0.946 55.093 56.100 -0.102 0.000 0.872 150 R CB 1.656 31.881 30.300 -0.125 0.000 1.259 150 R HN 0.289 nan 8.270 nan 0.000 0.473 151 S N 0.100 115.803 115.700 0.004 0.000 2.626 151 S HA 0.759 5.229 4.470 -0.000 0.000 0.275 151 S C -0.483 173.913 174.600 -0.339 0.000 1.175 151 S CA 0.467 58.632 58.200 -0.058 0.000 0.982 151 S CB 1.389 64.659 63.200 0.115 0.000 1.093 151 S HN 1.509 nan 8.310 nan 0.000 0.472 152 G N 2.523 111.051 108.800 -0.452 0.000 2.347 152 G HA2 0.229 4.189 3.960 -0.000 0.000 0.224 152 G HA3 0.229 4.189 3.960 -0.000 0.000 0.224 152 G C -1.767 173.129 174.900 -0.008 0.000 1.318 152 G CA -0.408 44.512 45.100 -0.299 0.000 1.016 152 G HN 1.337 nan 8.290 nan 0.000 0.469 153 L N 1.429 122.672 121.223 0.033 0.000 2.278 153 L HA 0.718 5.058 4.340 -0.000 0.000 0.287 153 L C -0.079 176.632 176.870 -0.267 0.000 1.072 153 L CA -0.319 54.486 54.840 -0.058 0.000 0.819 153 L CB 0.196 42.266 42.059 0.017 0.000 1.176 153 L HN 0.384 nan 8.230 nan 0.000 0.435 154 I N 6.069 126.334 120.570 -0.509 0.000 2.392 154 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 154 I C -0.432 175.208 176.117 -0.795 0.000 0.985 154 I CA -0.343 60.547 61.300 -0.683 0.000 1.221 154 I CB 1.517 39.007 38.000 -0.851 0.000 1.366 154 I HN 0.454 nan 8.210 nan 0.000 0.467 155 I N 5.819 126.095 120.570 -0.490 0.000 2.411 155 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 155 I C -0.594 175.398 176.117 -0.208 0.000 1.012 155 I CA -0.394 60.705 61.300 -0.336 0.000 1.119 155 I CB 1.154 39.015 38.000 -0.233 0.000 1.261 155 I HN 0.551 nan 8.210 nan 0.000 0.448 156 E N 5.983 126.126 120.200 -0.096 0.000 2.145 156 E HA 0.341 4.691 4.350 -0.000 0.000 0.270 156 E C -0.070 176.492 176.600 -0.063 0.000 0.906 156 E CA -0.523 55.867 56.400 -0.017 0.000 0.761 156 E CB 1.393 31.157 29.700 0.107 0.000 1.116 156 E HN 0.562 nan 8.360 nan 0.000 0.408 157 N N 2.396 121.055 118.700 -0.068 0.000 1.222 157 N HA -0.238 4.502 4.740 -0.000 0.000 0.134 157 N C 0.703 175.948 175.510 -0.441 0.000 0.787 157 N CA 1.985 54.971 53.050 -0.107 0.000 0.929 157 N CB -1.111 37.326 38.487 -0.084 0.000 1.170 157 N HN 0.674 nan 8.380 nan 0.000 0.541 158 G N -0.022 108.333 108.800 -0.742 0.000 3.233 158 G HA2 0.157 4.117 3.960 -0.000 0.000 0.227 158 G HA3 0.157 4.117 3.960 -0.000 0.000 0.227 158 G C -0.142 174.330 174.900 -0.714 0.000 1.175 158 G CA 0.056 44.236 45.100 -1.533 0.000 0.781 158 G HN 0.490 nan 8.290 nan 0.000 0.542 159 N N 0.866 119.343 118.700 -0.371 0.000 2.392 159 N HA 0.562 5.302 4.740 -0.000 0.000 0.283 159 N C -0.572 174.897 175.510 -0.069 0.000 1.003 159 N CA -0.220 52.734 53.050 -0.160 0.000 0.892 159 N CB 2.088 40.546 38.487 -0.049 0.000 1.193 159 N HN 0.107 nan 8.380 nan 0.000 0.487 160 A N 2.125 124.883 122.820 -0.105 0.000 2.312 160 A HA 0.868 5.188 4.320 -0.000 0.000 0.326 160 A C -0.859 176.621 177.584 -0.174 0.000 1.172 160 A CA -0.484 51.422 52.037 -0.217 0.000 0.821 160 A CB 0.189 19.032 19.000 -0.261 0.000 1.166 160 A HN 0.634 nan 8.150 nan 0.000 0.493 161 F N -0.612 119.159 119.950 -0.298 0.000 2.688 161 F HA 0.657 5.184 4.527 -0.000 0.000 0.308 161 F C 0.141 175.883 175.800 -0.096 0.000 1.117 161 F CA -0.719 57.135 58.000 -0.244 0.000 0.976 161 F CB 0.724 39.622 39.000 -0.170 0.000 1.291 161 F HN 0.798 nan 8.300 nan 0.000 0.439 162 G N 0.121 108.986 108.800 0.108 0.000 2.467 162 G HA2 0.581 4.541 3.960 -0.000 0.000 0.257 162 G HA3 0.581 4.541 3.960 -0.000 0.000 0.257 162 G C -0.318 174.421 174.900 -0.268 0.000 1.227 162 G CA -0.150 44.886 45.100 -0.107 0.000 0.835 162 G HN 1.498 nan 8.290 nan 0.000 0.556 163 G N -0.446 108.392 108.800 0.064 0.000 2.466 163 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 163 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 163 G C -1.530 173.561 174.900 0.318 0.000 1.460 163 G CA -0.854 44.354 45.100 0.180 0.000 0.791 163 G HN 0.713 nan 8.290 nan 0.000 0.505 164 I N 0.133 120.866 120.570 0.272 0.000 2.498 164 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 164 I C -0.647 175.553 176.117 0.139 0.000 1.032 164 I CA -1.165 60.281 61.300 0.244 0.000 1.073 164 I CB 2.388 40.572 38.000 0.307 0.000 1.251 164 I HN 0.228 nan 8.210 nan 0.000 0.426 165 V N 6.011 125.968 119.914 0.071 0.000 2.531 165 V HA 0.467 4.587 4.120 -0.000 0.000 0.301 165 V C -0.414 175.643 176.094 -0.063 0.000 1.034 165 V CA -0.680 61.623 62.300 0.004 0.000 0.865 165 V CB 1.994 33.800 31.823 -0.029 0.000 0.995 165 V HN 0.642 nan 8.190 nan 0.000 0.424 166 K N 2.917 123.292 120.400 -0.042 0.000 2.471 166 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 166 K C 0.313 176.877 176.600 -0.061 0.000 0.938 166 K CA -0.258 55.988 56.287 -0.068 0.000 0.796 166 K CB 2.000 34.517 32.500 0.029 0.000 1.161 166 K HN 0.990 nan 8.250 nan 0.000 0.425 167 A N 2.190 124.953 122.820 -0.095 0.000 2.704 167 A HA -0.262 4.058 4.320 -0.000 0.000 0.299 167 A C 0.493 178.043 177.584 -0.055 0.000 1.507 167 A CA 1.239 53.237 52.037 -0.064 0.000 0.776 167 A CB -2.143 16.842 19.000 -0.026 0.000 1.027 167 A HN 0.975 nan 8.150 nan 0.000 0.475 168 S N -4.530 111.125 115.700 -0.075 0.000 3.084 168 S HA -0.135 4.335 4.470 -0.000 0.000 0.277 168 S C 0.584 175.164 174.600 -0.033 0.000 1.295 168 S CA 1.368 59.535 58.200 -0.056 0.000 1.170 168 S CB -2.048 61.123 63.200 -0.047 0.000 1.412 168 S HN 2.565 nan 8.310 nan 0.000 0.669 169 A N 0.496 123.301 122.820 -0.024 0.000 2.317 169 A HA 0.826 5.146 4.320 -0.000 0.000 0.327 169 A C 0.273 177.861 177.584 0.006 0.000 1.178 169 A CA 0.130 52.163 52.037 -0.008 0.000 0.817 169 A CB 1.023 20.023 19.000 -0.001 0.000 1.189 169 A HN 1.324 nan 8.150 nan 0.000 0.489 170 A N 2.284 125.111 122.820 0.012 0.000 2.457 170 A HA 0.443 4.763 4.320 -0.000 0.000 0.298 170 A C 1.311 178.918 177.584 0.039 0.000 1.288 170 A CA 0.387 52.443 52.037 0.031 0.000 0.956 170 A CB -0.701 18.308 19.000 0.015 0.000 1.135 170 A HN 1.391 nan 8.150 nan 0.000 0.535 171 T N -0.352 114.239 114.554 0.062 0.000 3.043 171 T HA 0.161 4.511 4.350 -0.000 0.000 0.263 171 T C 0.443 175.193 174.700 0.084 0.000 1.094 171 T CA 0.978 63.119 62.100 0.069 0.000 1.127 171 T CB 0.014 68.932 68.868 0.084 0.000 0.905 171 T HN 0.685 nan 8.240 nan 0.000 0.490 172 E N -0.173 120.090 120.200 0.106 0.000 2.388 172 E HA 0.409 4.758 4.350 -0.000 0.000 0.289 172 E C -1.843 174.828 176.600 0.117 0.000 0.944 172 E CA -0.539 55.940 56.400 0.133 0.000 0.792 172 E CB 1.981 31.796 29.700 0.193 0.000 1.239 172 E HN 0.140 nan 8.360 nan 0.000 0.412 173 T N 2.211 116.807 114.554 0.070 0.000 3.011 173 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 173 T C -0.019 174.653 174.700 -0.047 0.000 0.997 173 T CA -0.504 61.589 62.100 -0.013 0.000 1.007 173 T CB 1.491 70.305 68.868 -0.090 0.000 1.017 173 T HN 0.519 nan 8.240 nan 0.000 0.443 174 G N 1.854 110.514 108.800 -0.232 0.000 2.621 174 G HA2 0.509 4.469 3.960 -0.000 0.000 0.271 174 G HA3 0.509 4.469 3.960 -0.000 0.000 0.271 174 G C 0.398 175.352 174.900 0.089 0.000 1.236 174 G CA -0.583 44.490 45.100 -0.045 0.000 0.958 174 G HN 0.874 nan 8.290 nan 0.000 0.512 175 S N -1.305 114.526 115.700 0.218 0.000 2.584 175 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 175 S C 0.531 175.269 174.600 0.231 0.000 1.346 175 S CA 0.213 58.525 58.200 0.186 0.000 1.018 175 S CB 0.984 64.313 63.200 0.214 0.000 0.899 175 S HN 1.129 nan 8.310 nan 0.000 0.542 176 T N -0.304 114.301 114.554 0.085 0.000 2.907 176 T HA 0.457 4.807 4.350 -0.000 0.000 0.284 176 T C -0.976 173.728 174.700 0.006 0.000 1.004 176 T CA -0.693 61.417 62.100 0.017 0.000 1.063 176 T CB 0.686 69.523 68.868 -0.051 0.000 0.992 176 T HN 0.713 nan 8.240 nan 0.000 0.483 177 Y N 2.065 122.197 120.300 -0.281 0.000 2.328 177 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 177 Y C -0.155 175.638 175.900 -0.179 0.000 0.966 177 Y CA -1.071 56.900 58.100 -0.215 0.000 1.136 177 Y CB 0.857 39.109 38.460 -0.347 0.000 1.170 177 Y HN 1.072 nan 8.280 nan 0.000 0.470 178 A N 7.716 130.215 122.820 -0.536 0.000 2.354 178 A HA 0.517 4.837 4.320 -0.000 0.000 0.281 178 A C -0.827 176.550 177.584 -0.344 0.000 1.174 178 A CA -0.456 51.358 52.037 -0.372 0.000 0.828 178 A CB -0.153 18.683 19.000 -0.272 0.000 1.099 178 A HN 0.881 nan 8.150 nan 0.000 0.516 179 L N 1.660 122.797 121.223 -0.144 0.000 2.431 179 L HA 0.475 4.815 4.340 -0.000 0.000 0.260 179 L C 0.709 177.792 176.870 0.354 0.000 1.098 179 L CA -0.460 54.457 54.840 0.128 0.000 0.800 179 L CB 1.307 43.408 42.059 0.069 0.000 1.210 179 L HN 0.622 nan 8.230 nan 0.000 0.465 180 S N -0.926 115.096 115.700 0.537 0.000 2.549 180 S HA 0.416 4.886 4.470 -0.000 0.000 0.297 180 S C -0.163 174.629 174.600 0.321 0.000 1.115 180 S CA -0.795 57.653 58.200 0.413 0.000 1.059 180 S CB 1.714 65.059 63.200 0.241 0.000 1.046 180 S HN 0.722 nan 8.310 nan 0.000 0.506 181 T N 0.123 114.645 114.554 -0.053 0.000 2.856 181 T HA 0.274 4.624 4.350 -0.000 0.000 0.306 181 T C 0.406 174.988 174.700 -0.197 0.000 1.062 181 T CA -0.453 61.397 62.100 -0.417 0.000 1.083 181 T CB 0.126 68.693 68.868 -0.501 0.000 0.984 181 T HN 0.602 nan 8.240 nan 0.000 0.542 182 S N 0.544 116.098 115.700 -0.244 0.000 3.491 182 S HA -0.132 4.338 4.470 -0.000 0.000 0.371 182 S C 0.171 174.634 174.600 -0.228 0.000 0.980 182 S CA 0.809 58.873 58.200 -0.226 0.000 1.204 182 S CB -1.949 61.153 63.200 -0.162 0.000 0.915 182 S HN 1.056 nan 8.310 nan 0.000 0.482 183 T N 0.423 114.818 114.554 -0.266 0.000 2.886 183 T HA 0.469 4.819 4.350 -0.000 0.000 0.292 183 T C -0.324 174.039 174.700 -0.562 0.000 1.012 183 T CA -0.574 61.325 62.100 -0.336 0.000 0.982 183 T CB 0.821 69.514 68.868 -0.292 0.000 1.018 183 T HN 0.372 nan 8.240 nan 0.000 0.451 184 W N 2.395 123.430 121.300 -0.442 0.000 2.316 184 W HA 0.577 5.237 4.660 -0.000 0.000 0.311 184 W C -0.563 175.569 176.519 -0.646 0.000 1.217 184 W CA -0.285 56.785 57.345 -0.458 0.000 1.199 184 W CB 0.544 29.803 29.460 -0.335 0.000 1.202 184 W HN 0.583 nan 8.180 nan 0.000 0.528 185 Y N 2.570 122.708 120.300 -0.270 0.000 2.576 185 Y HA 0.644 5.194 4.550 -0.000 0.000 0.346 185 Y C -0.043 175.586 175.900 -0.451 0.000 1.018 185 Y CA -1.468 56.369 58.100 -0.439 0.000 1.050 185 Y CB 1.424 39.408 38.460 -0.793 0.000 1.280 185 Y HN 0.051 nan 8.280 nan 0.000 0.474 186 I N 1.711 122.278 120.570 -0.005 0.000 2.509 186 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 186 I C -1.146 175.147 176.117 0.293 0.000 1.020 186 I CA -0.735 60.541 61.300 -0.040 0.000 1.088 186 I CB 1.841 39.676 38.000 -0.275 0.000 1.267 186 I HN 0.531 nan 8.210 nan 0.000 0.430 187 C N 6.027 125.532 119.300 0.343 0.000 2.441 187 C HA 0.540 5.000 4.460 -0.000 0.000 0.318 187 C C -0.472 174.686 174.990 0.279 0.000 1.222 187 C CA -0.649 58.593 59.018 0.374 0.000 1.474 187 C CB 1.036 29.016 27.740 0.400 0.000 2.125 187 C HN 0.908 nan 8.230 nan 0.000 0.479 188 K N 4.626 125.224 120.400 0.331 0.000 2.235 188 K HA 0.606 4.926 4.320 -0.000 0.000 0.266 188 K C -1.344 175.406 176.600 0.251 0.000 0.980 188 K CA -0.411 56.033 56.287 0.262 0.000 0.849 188 K CB 0.909 33.585 32.500 0.292 0.000 1.098 188 K HN 0.693 nan 8.250 nan 0.000 0.445 189 F N 4.114 124.103 119.950 0.064 0.000 2.427 189 F HA 0.467 4.994 4.527 -0.000 0.000 0.346 189 F C -0.439 175.394 175.800 0.055 0.000 1.120 189 F CA -0.518 57.517 58.000 0.058 0.000 1.033 189 F CB 1.184 40.173 39.000 -0.019 0.000 1.126 189 F HN 0.463 nan 8.300 nan 0.000 0.462 193 T N -4.099 110.468 114.554 0.022 0.000 2.977 193 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 193 T C 0.733 175.449 174.700 0.027 0.000 1.105 193 T CA 1.453 63.571 62.100 0.029 0.000 1.116 193 T CB -0.451 68.430 68.868 0.022 0.000 0.878 193 T HN 0.741 nan 8.240 nan 0.000 0.509 194 D N -0.167 120.245 120.400 0.019 0.000 2.368 194 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 194 D C 0.455 176.776 176.300 0.036 0.000 1.112 194 D CA -0.136 53.876 54.000 0.020 0.000 0.834 194 D CB -0.304 40.498 40.800 0.003 0.000 0.953 194 D HN 0.222 nan 8.370 nan 0.000 0.505 195 D N -0.426 120.007 120.400 0.056 0.000 3.006 195 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 195 D C -0.074 176.301 176.300 0.126 0.000 1.075 195 D CA 0.489 54.546 54.000 0.094 0.000 1.000 195 D CB -0.683 40.168 40.800 0.085 0.000 1.097 195 D HN 0.348 nan 8.370 nan 0.000 0.426 196 R N -0.559 119.980 120.500 0.064 0.000 2.747 196 R HA 0.552 4.892 4.340 -0.000 0.000 0.278 196 R C 0.686 177.020 176.300 0.057 0.000 1.153 196 R CA 0.189 56.300 56.100 0.018 0.000 1.206 196 R CB 0.358 30.596 30.300 -0.104 0.000 1.161 196 R HN 0.196 nan 8.270 nan 0.000 0.589 197 F N -1.832 118.054 119.950 -0.107 0.000 2.626 197 F HA 0.579 5.105 4.527 -0.000 0.000 0.311 197 F C -1.048 174.585 175.800 -0.278 0.000 1.088 197 F CA -1.320 56.501 58.000 -0.299 0.000 0.949 197 F CB 1.468 40.171 39.000 -0.496 0.000 1.322 197 F HN 0.195 nan 8.300 nan 0.000 0.461 198 K N 2.528 122.835 120.400 -0.156 0.000 2.345 198 K HA 0.728 5.048 4.320 -0.000 0.000 0.255 198 K C -1.731 174.867 176.600 -0.003 0.000 0.934 198 K CA -0.906 55.316 56.287 -0.109 0.000 0.801 198 K CB 2.173 34.591 32.500 -0.136 0.000 1.137 198 K HN 0.855 nan 8.250 nan 0.000 0.424 199 V N 0.157 120.168 119.914 0.161 0.000 2.628 199 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 199 V C -0.762 175.395 176.094 0.105 0.000 1.045 199 V CA -0.495 61.916 62.300 0.186 0.000 0.905 199 V CB 1.620 33.640 31.823 0.328 0.000 0.997 199 V HN 0.756 nan 8.190 nan 0.000 0.436 200 T N 5.748 120.338 114.554 0.061 0.000 2.879 200 T HA 0.613 4.963 4.350 -0.000 0.000 0.290 200 T C -0.841 173.748 174.700 -0.186 0.000 0.993 200 T CA -0.244 61.770 62.100 -0.143 0.000 0.975 200 T CB 1.491 70.180 68.868 -0.297 0.000 0.981 200 T HN 0.854 nan 8.240 nan 0.000 0.439 201 L N 4.268 125.374 121.223 -0.195 0.000 2.295 201 L HA 0.680 5.020 4.340 -0.000 0.000 0.285 201 L C -1.588 175.093 176.870 -0.316 0.000 1.035 201 L CA -0.305 54.465 54.840 -0.116 0.000 0.806 201 L CB 0.382 42.410 42.059 -0.051 0.000 1.214 201 L HN 0.627 nan 8.230 nan 0.000 0.426 202 Y N 1.732 122.069 120.300 0.062 0.000 2.598 202 Y HA 0.601 5.150 4.550 -0.000 0.000 0.340 202 Y C 0.631 176.595 175.900 0.107 0.000 1.038 202 Y CA -0.682 57.449 58.100 0.052 0.000 1.100 202 Y CB 1.708 40.180 38.460 0.020 0.000 1.281 202 Y HN 0.699 nan 8.280 nan 0.000 0.488 203 S N -0.783 115.069 115.700 0.252 0.000 2.617 203 S HA 0.007 4.477 4.470 -0.000 0.000 0.259 203 S C 0.659 175.323 174.600 0.107 0.000 1.301 203 S CA -0.202 58.086 58.200 0.147 0.000 0.984 203 S CB 0.666 63.934 63.200 0.113 0.000 0.954 203 S HN 0.802 nan 8.310 nan 0.000 0.572 204 D N 0.189 120.618 120.400 0.049 0.000 2.350 204 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 204 D C 1.625 177.972 176.300 0.078 0.000 0.968 204 D CA 1.304 55.364 54.000 0.100 0.000 0.894 204 D CB -0.290 40.597 40.800 0.145 0.000 0.909 204 D HN 0.604 nan 8.370 nan 0.000 0.520 205 S N -1.969 113.767 115.700 0.061 0.000 2.577 205 S HA 0.367 4.837 4.470 -0.000 0.000 0.219 205 S C 1.570 176.194 174.600 0.040 0.000 0.962 205 S CA 0.239 58.464 58.200 0.042 0.000 0.921 205 S CB 0.422 63.644 63.200 0.036 0.000 0.789 205 S HN 0.259 nan 8.310 nan 0.000 0.497 206 G N 0.929 109.760 108.800 0.052 0.000 2.143 206 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 206 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 206 G C 0.065 175.062 174.900 0.162 0.000 0.981 206 G CA 0.131 45.235 45.100 0.008 0.000 0.665 206 G HN 0.578 nan 8.290 nan 0.000 0.528 207 T N 0.878 115.544 114.554 0.187 0.000 2.814 207 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 207 T C 0.494 175.336 174.700 0.235 0.000 0.956 207 T CA 0.113 62.325 62.100 0.187 0.000 1.123 207 T CB 1.521 70.462 68.868 0.121 0.000 0.902 207 T HN 0.494 nan 8.240 nan 0.000 0.528 208 Q N 3.197 123.111 119.800 0.189 0.000 2.289 208 Q HA 0.187 4.527 4.340 -0.000 0.000 0.273 208 Q C 0.243 176.216 176.000 -0.045 0.000 1.029 208 Q CA -0.021 55.775 55.803 -0.013 0.000 0.896 208 Q CB 0.327 29.026 28.738 -0.066 0.000 1.182 208 Q HN 0.718 nan 8.270 nan 0.000 0.385 209 L N 4.046 125.185 121.223 -0.141 0.000 2.577 209 L HA 0.298 4.638 4.340 -0.000 0.000 0.225 209 L C -0.297 176.462 176.870 -0.184 0.000 1.053 209 L CA -0.070 54.664 54.840 -0.177 0.000 0.866 209 L CB 0.555 42.402 42.059 -0.353 0.000 1.132 209 L HN 0.663 nan 8.230 nan 0.000 0.486 210 Y N 0.023 120.116 120.300 -0.345 0.000 2.521 210 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 210 Y C -1.002 174.793 175.900 -0.175 0.000 1.151 210 Y CA -1.126 56.840 58.100 -0.224 0.000 1.054 210 Y CB 1.671 39.962 38.460 -0.282 0.000 1.338 210 Y HN -0.049 nan 8.280 nan 0.000 0.453 211 S N 4.298 119.589 115.700 -0.681 0.000 2.556 211 S HA 0.706 5.175 4.470 -0.000 0.000 0.271 211 S C -2.247 172.017 174.600 -0.560 0.000 1.135 211 S CA -0.675 57.236 58.200 -0.481 0.000 0.858 211 S CB 2.208 65.246 63.200 -0.269 0.000 1.114 211 S HN 0.875 nan 8.310 nan 0.000 0.468 212 Y N 0.895 120.987 120.300 -0.347 0.000 2.433 212 Y HA 0.599 5.148 4.550 -0.000 0.000 0.337 212 Y C -1.050 174.751 175.900 -0.165 0.000 1.026 212 Y CA -0.228 57.745 58.100 -0.210 0.000 1.037 212 Y CB 2.271 40.736 38.460 0.009 0.000 1.245 212 Y HN 0.864 nan 8.280 nan 0.000 0.443 213 T N 4.656 118.739 114.554 -0.785 0.000 2.779 213 T HA 0.355 4.705 4.350 -0.000 0.000 0.280 213 T C -0.391 173.660 174.700 -1.083 0.000 0.987 213 T CA -0.731 60.933 62.100 -0.728 0.000 0.966 213 T CB 0.763 69.361 68.868 -0.450 0.000 0.933 213 T HN 0.702 nan 8.240 nan 0.000 0.442 214 S N 2.653 117.745 115.700 -1.013 0.000 2.579 214 S HA 0.124 4.594 4.470 -0.000 0.000 0.275 214 S C 1.158 175.502 174.600 -0.426 0.000 1.345 214 S CA -0.286 57.459 58.200 -0.757 0.000 1.031 214 S CB 0.739 63.337 63.200 -1.003 0.000 0.892 214 S HN 0.601 nan 8.310 nan 0.000 0.529 215 T N 1.800 116.219 114.554 -0.224 0.000 2.901 215 T HA 0.345 4.695 4.350 -0.000 0.000 0.252 215 T C 0.962 175.620 174.700 -0.070 0.000 1.035 215 T CA 0.849 62.873 62.100 -0.126 0.000 1.142 215 T CB -0.393 68.440 68.868 -0.058 0.000 0.869 215 T HN 0.941 nan 8.240 nan 0.000 0.442 216 A N 0.900 123.709 122.820 -0.017 0.000 2.256 216 A HA 0.836 5.156 4.320 -0.000 0.000 0.318 216 A C 0.538 178.158 177.584 0.060 0.000 1.103 216 A CA -0.511 51.546 52.037 0.033 0.000 0.860 216 A CB 0.237 19.284 19.000 0.077 0.000 1.182 216 A HN 0.467 nan 8.150 nan 0.000 0.501 220 R N 4.781 124.800 120.500 -0.803 0.000 2.564 220 R HA 0.905 5.245 4.340 -0.000 0.000 0.284 220 R C -2.083 173.759 176.300 -0.762 0.000 1.031 220 R CA -0.633 55.037 56.100 -0.717 0.000 0.904 220 R CB 1.960 32.112 30.300 -0.246 0.000 1.199 220 R HN 1.056 nan 8.270 nan 0.000 0.443 221 A N 3.352 125.791 122.820 -0.636 0.000 2.385 221 A HA 0.313 4.633 4.320 -0.000 0.000 0.290 221 A C -1.233 176.252 177.584 -0.165 0.000 1.094 221 A CA -0.760 51.111 52.037 -0.277 0.000 0.729 221 A CB 1.365 20.287 19.000 -0.130 0.000 1.194 221 A HN 0.759 nan 8.150 nan 0.000 0.442 222 D N 2.324 122.657 120.400 -0.110 0.000 3.085 222 D HA 0.221 4.860 4.640 -0.000 0.000 0.243 222 D C 0.071 176.332 176.300 -0.065 0.000 1.232 222 D CA 0.541 54.488 54.000 -0.089 0.000 0.913 222 D CB -0.146 40.608 40.800 -0.077 0.000 1.108 222 D HN 0.723 nan 8.370 nan 0.000 0.468 223 N N -2.232 116.440 118.700 -0.048 0.000 3.243 223 N HA 0.394 5.134 4.740 -0.000 0.000 0.280 223 N C -0.102 175.416 175.510 0.012 0.000 1.545 223 N CA -0.936 52.101 53.050 -0.021 0.000 0.854 223 N CB 0.413 38.895 38.487 -0.008 0.000 1.612 223 N HN -0.205 nan 8.380 nan 0.000 0.577 224 A N -1.012 121.826 122.820 0.031 0.000 2.278 224 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 224 A C 1.356 178.983 177.584 0.071 0.000 1.213 224 A CA 0.953 53.035 52.037 0.074 0.000 0.840 224 A CB -1.419 17.613 19.000 0.052 0.000 0.866 224 A HN 0.797 nan 8.150 nan 0.000 0.489 225 T N -3.335 111.258 114.554 0.066 0.000 3.085 225 T HA 0.460 4.810 4.350 -0.000 0.000 0.263 225 T C 0.703 175.477 174.700 0.124 0.000 1.127 225 T CA 0.849 62.995 62.100 0.076 0.000 1.103 225 T CB -0.180 68.739 68.868 0.084 0.000 0.921 225 T HN 0.683 nan 8.240 nan 0.000 0.510 226 A N -0.104 122.807 122.820 0.152 0.000 2.479 226 A HA 0.807 5.127 4.320 -0.000 0.000 0.296 226 A C -1.246 176.510 177.584 0.286 0.000 1.121 226 A CA -0.854 51.304 52.037 0.201 0.000 0.743 226 A CB 1.348 20.441 19.000 0.155 0.000 1.323 226 A HN 0.474 nan 8.150 nan 0.000 0.415 227 H N -1.217 117.867 119.070 0.023 0.000 3.008 227 H HA 0.677 5.233 4.556 -0.000 0.000 0.354 227 H C -1.487 173.844 175.328 0.004 0.000 1.252 227 H CA -0.366 55.684 56.048 0.003 0.000 1.117 227 H CB 1.651 31.408 29.762 -0.008 0.000 1.857 227 H HN 0.674 nan 8.280 nan 0.000 0.547 228 I N 1.490 122.102 120.570 0.071 0.000 2.465 228 I HA 0.636 4.806 4.170 -0.000 0.000 0.291 228 I C 0.197 176.415 176.117 0.169 0.000 1.014 228 I CA 0.366 61.679 61.300 0.021 0.000 1.093 228 I CB 0.687 38.659 38.000 -0.046 0.000 1.267 228 I HN 0.812 nan 8.210 nan 0.000 0.431 229 G N 6.108 114.921 108.800 0.021 0.000 2.458 229 G HA2 0.014 3.974 3.960 -0.000 0.000 0.066 229 G HA3 0.014 3.974 3.960 -0.000 0.000 0.066 229 G C -1.759 173.185 174.900 0.073 0.000 0.986 229 G CA -0.383 44.786 45.100 0.115 0.000 1.131 229 G HN 0.537 nan 8.290 nan 0.000 0.453 230 F N 2.262 122.222 119.950 0.018 0.000 2.482 230 F HA 0.849 5.376 4.527 -0.000 0.000 0.331 230 F C -0.312 175.468 175.800 -0.033 0.000 1.115 230 F CA -0.799 57.186 58.000 -0.026 0.000 0.955 230 F CB 2.051 41.077 39.000 0.044 0.000 1.136 230 F HN 0.442 nan 8.300 nan 0.000 0.452 231 K N 4.462 124.373 120.400 -0.814 0.000 2.507 231 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 231 K C -1.628 174.455 176.600 -0.862 0.000 0.943 231 K CA -0.512 55.354 56.287 -0.701 0.000 0.794 231 K CB 2.102 34.396 32.500 -0.344 0.000 1.188 231 K HN 0.761 nan 8.250 nan 0.000 0.428 232 T N 2.442 116.602 114.554 -0.657 0.000 2.863 232 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 232 T C -1.651 172.961 174.700 -0.147 0.000 1.009 232 T CA -0.385 61.491 62.100 -0.374 0.000 0.989 232 T CB 1.459 70.194 68.868 -0.222 0.000 1.004 232 T HN 0.690 nan 8.240 nan 0.000 0.455 233 Q N 2.014 121.749 119.800 -0.110 0.000 2.377 233 Q HA 0.562 4.902 4.340 -0.000 0.000 0.279 233 Q C -1.782 174.194 176.000 -0.041 0.000 1.049 233 Q CA -0.793 54.969 55.803 -0.067 0.000 0.825 233 Q CB 2.107 30.790 28.738 -0.092 0.000 1.401 233 Q HN 0.769 nan 8.270 nan 0.000 0.404 234 C N 3.454 122.740 119.300 -0.023 0.000 2.281 234 C HA 0.460 4.920 4.460 -0.000 0.000 0.325 234 C C 0.809 175.788 174.990 -0.019 0.000 1.282 234 C CA -0.319 58.691 59.018 -0.014 0.000 1.640 234 C CB 0.202 27.940 27.740 -0.003 0.000 2.288 234 C HN 0.982 nan 8.230 nan 0.000 0.507 235 K N 2.136 122.525 120.400 -0.019 0.000 2.418 235 K HA 0.041 4.361 4.320 -0.000 0.000 0.195 235 K C 1.024 177.615 176.600 -0.015 0.000 1.035 235 K CA 0.765 57.040 56.287 -0.021 0.000 1.003 235 K CB 0.145 32.632 32.500 -0.022 0.000 0.793 235 K HN 0.887 nan 8.250 nan 0.000 0.494 236 T N -3.560 110.988 114.554 -0.010 0.000 2.949 236 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 236 T C 0.334 175.031 174.700 -0.006 0.000 1.034 236 T CA -0.980 61.116 62.100 -0.007 0.000 1.018 236 T CB 1.978 70.844 68.868 -0.004 0.000 1.135 236 T HN -0.049 nan 8.240 nan 0.000 0.532 237 A N 1.167 123.984 122.820 -0.005 0.000 2.640 237 A HA 0.465 4.785 4.320 -0.000 0.000 0.282 237 A C 0.969 178.552 177.584 -0.002 0.000 1.357 237 A CA -0.163 51.872 52.037 -0.004 0.000 0.946 237 A CB -1.220 17.778 19.000 -0.004 0.000 1.065 237 A HN 1.067 nan 8.150 nan 0.000 0.541 238 T N -1.228 113.325 114.554 -0.001 0.000 2.771 238 T HA 0.681 5.030 4.350 -0.000 0.000 0.281 238 T C 0.049 174.749 174.700 0.001 0.000 0.982 238 T CA 0.002 62.102 62.100 -0.000 0.000 0.978 238 T CB 1.265 70.133 68.868 0.000 0.000 0.930 238 T HN 0.627 nan 8.240 nan 0.000 0.447 239 A N 2.463 125.283 122.820 0.000 0.000 2.287 239 A HA 0.733 5.053 4.320 -0.000 0.000 0.273 239 A C 1.508 179.092 177.584 -0.001 0.000 1.091 239 A CA 0.030 52.067 52.037 0.001 0.000 0.817 239 A CB -0.578 18.423 19.000 0.001 0.000 1.069 239 A HN 2.322 nan 8.150 nan 0.000 0.492 240 G N -0.595 108.204 108.800 -0.002 0.000 2.175 240 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 240 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 240 G C 0.104 175.001 174.900 -0.006 0.000 0.982 240 G CA 0.207 45.304 45.100 -0.005 0.000 0.641 240 G HN 0.777 nan 8.290 nan 0.000 0.527 241 I N 2.506 123.075 120.570 -0.002 0.000 2.396 241 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 241 I C 0.791 176.907 176.117 -0.001 0.000 1.056 241 I CA -0.224 61.076 61.300 0.000 0.000 1.365 241 I CB 1.226 39.231 38.000 0.007 0.000 1.407 241 I HN 0.061 nan 8.210 nan 0.000 0.509 242 S N 6.952 122.646 115.700 -0.009 0.000 2.549 242 S HA 0.371 4.841 4.470 -0.000 0.000 0.283 242 S C 0.243 174.846 174.600 0.006 0.000 1.320 242 S CA -0.420 57.772 58.200 -0.014 0.000 1.058 242 S CB 0.580 63.756 63.200 -0.040 0.000 0.882 242 S HN 0.334 nan 8.310 nan 0.000 0.498 243 L N 2.223 123.456 121.223 0.016 0.000 2.585 243 L HA 0.583 4.923 4.340 -0.000 0.000 0.260 243 L C 0.109 177.017 176.870 0.064 0.000 1.085 243 L CA -1.097 53.769 54.840 0.043 0.000 0.913 243 L CB 0.330 42.416 42.059 0.046 0.000 1.638 243 L HN 0.476 nan 8.230 nan 0.000 0.531 244 I N 0.350 120.995 120.570 0.125 0.000 2.441 244 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 244 I C 0.090 176.313 176.117 0.177 0.000 1.049 244 I CA 0.156 61.567 61.300 0.185 0.000 1.381 244 I CB 1.340 39.502 38.000 0.269 0.000 1.409 244 I HN 0.501 nan 8.210 nan 0.000 0.523 245 S N 6.907 122.613 115.700 0.010 0.000 2.584 245 S HA 0.465 4.935 4.470 -0.000 0.000 0.273 245 S C -0.255 174.248 174.600 -0.163 0.000 1.311 245 S CA -0.441 57.699 58.200 -0.100 0.000 1.034 245 S CB 1.345 64.431 63.200 -0.191 0.000 0.939 245 S HN 0.469 nan 8.310 nan 0.000 0.513 246 I N 1.371 121.754 120.570 -0.312 0.000 2.465 246 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 246 I C 0.156 176.044 176.117 -0.382 0.000 1.014 246 I CA -0.479 60.515 61.300 -0.509 0.000 1.093 246 I CB 1.778 39.128 38.000 -1.084 0.000 1.267 246 I HN 0.656 nan 8.210 nan 0.000 0.431 247 D N 5.728 126.133 120.400 0.009 0.000 2.369 247 D HA 0.128 4.768 4.640 -0.000 0.000 0.231 247 D C -0.466 175.943 176.300 0.181 0.000 0.967 247 D CA 0.871 54.951 54.000 0.133 0.000 0.905 247 D CB 0.489 41.424 40.800 0.225 0.000 1.044 247 D HN 0.315 nan 8.370 nan 0.000 0.487 248 L N 0.425 121.791 121.223 0.239 0.000 2.592 248 L HA 0.510 4.850 4.340 -0.000 0.000 0.258 248 L C -2.016 175.096 176.870 0.403 0.000 0.926 248 L CA -0.704 54.327 54.840 0.318 0.000 0.885 248 L CB 1.766 43.855 42.059 0.049 0.000 1.380 248 L HN 0.034 nan 8.230 nan 0.000 0.415 249 I N 2.931 123.758 120.570 0.427 0.000 2.647 249 I HA 0.604 4.774 4.170 -0.000 0.000 0.295 249 I C -1.407 174.852 176.117 0.238 0.000 1.078 249 I CA -0.189 61.309 61.300 0.330 0.000 1.048 249 I CB 1.917 40.159 38.000 0.404 0.000 1.239 249 I HN 0.865 nan 8.210 nan 0.000 0.421 250 E N 6.287 126.531 120.200 0.075 0.000 2.292 250 E HA 0.415 4.765 4.350 -0.000 0.000 0.272 250 E C -2.062 174.404 176.600 -0.223 0.000 0.881 250 E CA -0.568 55.824 56.400 -0.014 0.000 0.754 250 E CB 1.736 31.474 29.700 0.064 0.000 1.201 250 E HN 0.472 nan 8.360 nan 0.000 0.425 251 F N 3.413 123.253 119.950 -0.184 0.000 2.467 251 F HA 0.421 4.948 4.527 -0.000 0.000 0.336 251 F C -0.148 175.562 175.800 -0.151 0.000 1.123 251 F CA -0.675 57.258 58.000 -0.111 0.000 0.964 251 F CB 1.657 40.693 39.000 0.060 0.000 1.136 251 F HN 0.283 nan 8.300 nan 0.000 0.447 252 K N 2.361 122.827 120.400 0.110 0.000 2.501 252 K HA 0.977 5.297 4.320 -0.000 0.000 0.252 252 K C -1.684 175.031 176.600 0.191 0.000 0.934 252 K CA -1.060 55.355 56.287 0.214 0.000 0.797 252 K CB 2.603 35.258 32.500 0.258 0.000 1.270 252 K HN 0.634 nan 8.250 nan 0.000 0.431 253 A N 2.260 125.264 122.820 0.308 0.000 2.609 253 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 253 A C -1.573 176.182 177.584 0.285 0.000 1.096 253 A CA -1.082 51.115 52.037 0.267 0.000 0.684 253 A CB 1.499 20.695 19.000 0.326 0.000 1.282 253 A HN 0.658 nan 8.150 nan 0.000 0.412 254 K N 0.671 121.202 120.400 0.217 0.000 2.183 254 K HA 0.577 4.897 4.320 -0.000 0.000 0.274 254 K C -0.497 176.210 176.600 0.177 0.000 1.009 254 K CA -0.489 55.906 56.287 0.179 0.000 0.888 254 K CB 1.657 34.233 32.500 0.127 0.000 1.078 254 K HN 0.779 nan 8.250 nan 0.000 0.459 255 V N -1.233 118.777 119.914 0.160 0.000 3.001 255 V HA 0.514 4.634 4.120 -0.000 0.000 0.314 255 V C -0.440 175.702 176.094 0.080 0.000 1.099 255 V CA -0.903 61.467 62.300 0.117 0.000 0.989 255 V CB 2.109 34.004 31.823 0.120 0.000 1.040 255 V HN 0.585 nan 8.190 nan 0.000 0.434 256 S N 2.169 117.898 115.700 0.049 0.000 2.423 256 S HA 0.771 5.241 4.470 -0.000 0.000 0.317 256 S C 0.372 174.988 174.600 0.027 0.000 1.065 256 S CA 0.272 58.493 58.200 0.035 0.000 1.111 256 S CB 0.888 64.102 63.200 0.023 0.000 0.968 256 S HN 1.575 nan 8.310 nan 0.000 0.474 257 A N 2.831 125.672 122.820 0.035 0.000 2.579 257 A HA 0.348 4.668 4.320 -0.000 0.000 0.254 257 A C 0.293 177.894 177.584 0.029 0.000 0.873 257 A CA -0.464 51.592 52.037 0.031 0.000 1.106 257 A CB 0.089 19.117 19.000 0.046 0.000 1.222 257 A HN 0.508 nan 8.150 nan 0.000 0.470 258 T N 1.647 116.216 114.554 0.025 0.000 2.727 258 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 258 T C 0.217 174.926 174.700 0.015 0.000 0.915 258 T CA 0.397 62.510 62.100 0.022 0.000 1.066 258 T CB 0.104 68.984 68.868 0.021 0.000 0.891 258 T HN 0.490 nan 8.240 nan 0.000 0.516 259 R N 1.445 121.954 120.500 0.014 0.000 2.803 259 R HA 0.708 5.048 4.340 -0.000 0.000 0.276 259 R C -0.171 176.135 176.300 0.010 0.000 0.978 259 R CA -0.913 55.193 56.100 0.010 0.000 0.939 259 R CB 1.438 31.743 30.300 0.009 0.000 1.179 259 R HN 0.653 nan 8.270 nan 0.000 0.472 260 A N 2.429 125.253 122.820 0.007 0.000 2.520 260 A HA 0.120 4.440 4.320 -0.000 0.000 0.245 260 A C -0.344 177.244 177.584 0.007 0.000 1.072 260 A CA 0.218 52.259 52.037 0.006 0.000 0.761 260 A CB 0.164 19.167 19.000 0.005 0.000 1.004 260 A HN 0.517 nan 8.150 nan 0.000 0.499 261 K N 1.518 121.922 120.400 0.007 0.000 2.172 261 K HA 0.497 4.817 4.320 -0.000 0.000 0.276 261 K C -0.015 176.588 176.600 0.005 0.000 1.013 261 K CA -0.439 55.852 56.287 0.007 0.000 0.913 261 K CB 1.478 33.982 32.500 0.007 0.000 1.055 261 K HN 0.638 nan 8.250 nan 0.000 0.461 262 V N 0.000 119.917 119.914 0.005 0.000 2.409 262 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 262 V CA 0.000 62.302 62.300 0.004 0.000 1.235 262 V CB 0.000 31.825 31.823 0.003 0.000 1.184 262 V HN 0.000 nan 8.190 nan 0.000 0.556