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 2o4i_1_A DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQASXX XXXXXXKSYS LGSIYTRLYW QAPTDSATAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 9 G C 0.000 174.916 174.900 0.027 0.000 0.946 9 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 10 H N 0.425 119.389 119.070 -0.176 0.000 3.098 10 H HA 0.144 4.702 4.556 0.003 0.000 0.293 10 H C -0.948 174.283 175.328 -0.162 0.000 1.231 10 H CA -0.681 55.276 56.048 -0.150 0.000 1.592 10 H CB 1.055 30.762 29.762 -0.092 0.000 2.251 10 H HN 0.006 nan 8.280 nan 0.000 0.415 11 M N 3.971 123.378 119.600 -0.322 0.000 2.146 11 M HA 0.104 4.586 4.480 0.004 0.000 0.352 11 M C 1.092 177.283 176.300 -0.182 0.000 1.343 11 M CA -0.039 55.119 55.300 -0.236 0.000 1.115 11 M CB 1.165 33.611 32.600 -0.256 0.000 1.657 11 M HN 0.631 nan 8.290 nan 0.000 0.471 12 Q N 1.248 120.978 119.800 -0.117 0.000 2.339 12 Q HA 0.164 4.506 4.340 0.004 0.000 0.205 12 Q C -0.153 175.694 176.000 -0.255 0.000 0.925 12 Q CA 0.848 56.548 55.803 -0.172 0.000 0.898 12 Q CB 0.665 29.393 28.738 -0.016 0.000 1.013 12 Q HN 0.660 nan 8.270 nan 0.000 0.504 13 T N 1.238 115.724 114.554 -0.112 0.000 3.031 13 T HA 0.464 4.816 4.350 0.004 0.000 0.305 13 T C -0.443 174.208 174.700 -0.082 0.000 0.985 13 T CA -0.444 61.619 62.100 -0.062 0.000 1.008 13 T CB 1.272 70.157 68.868 0.029 0.000 1.005 13 T HN -0.025 nan 8.240 nan 0.000 0.444 14 L N 4.070 125.214 121.223 -0.133 0.000 2.278 14 L HA 0.504 4.846 4.340 0.004 0.000 0.287 14 L C -0.058 176.610 176.870 -0.338 0.000 1.072 14 L CA -0.595 54.076 54.840 -0.281 0.000 0.819 14 L CB 0.522 42.322 42.059 -0.431 0.000 1.176 14 L HN 0.547 nan 8.230 nan 0.000 0.435 15 I N 3.989 124.420 120.570 -0.233 0.000 2.291 15 I HA 0.193 4.365 4.170 0.004 0.000 0.290 15 I C -0.405 175.646 176.117 -0.110 0.000 1.050 15 I CA -0.361 60.894 61.300 -0.076 0.000 1.245 15 I CB 0.436 38.472 38.000 0.059 0.000 1.405 15 I HN 0.355 nan 8.210 nan 0.000 0.478 16 F N 7.006 127.043 119.950 0.144 0.000 2.472 16 F HA 0.274 4.804 4.527 0.004 0.000 0.364 16 F C 0.204 176.080 175.800 0.127 0.000 1.090 16 F CA -0.108 57.976 58.000 0.140 0.000 1.188 16 F CB 0.509 39.578 39.000 0.116 0.000 1.105 16 F HN 0.308 nan 8.300 nan 0.000 0.536 17 L N 3.861 125.263 121.223 0.298 0.000 2.362 17 L HA 0.655 4.997 4.340 0.004 0.000 0.271 17 L C -1.609 175.376 176.870 0.192 0.000 1.002 17 L CA -0.387 54.584 54.840 0.218 0.000 0.818 17 L CB 1.946 44.147 42.059 0.236 0.000 1.298 17 L HN 0.655 nan 8.230 nan 0.000 0.420 18 D N 3.079 123.563 120.400 0.141 0.000 2.717 18 D HA 0.549 5.191 4.640 0.004 0.000 0.223 18 D C -1.637 174.728 176.300 0.109 0.000 1.240 18 D CA -0.307 53.766 54.000 0.120 0.000 0.801 18 D CB 1.827 42.684 40.800 0.095 0.000 1.556 18 D HN 0.480 nan 8.370 nan 0.000 0.462 19 L N 1.762 123.065 121.223 0.134 0.000 2.354 19 L HA 0.625 4.967 4.340 0.004 0.000 0.269 19 L C -0.204 176.760 176.870 0.156 0.000 1.005 19 L CA -1.029 53.893 54.840 0.138 0.000 0.819 19 L CB 1.927 44.070 42.059 0.139 0.000 1.311 19 L HN 0.298 nan 8.230 nan 0.000 0.423 20 E N 1.651 121.924 120.200 0.121 0.000 2.171 20 E HA 0.734 5.086 4.350 0.004 0.000 0.271 20 E C -0.779 175.896 176.600 0.125 0.000 0.916 20 E CA -0.398 56.070 56.400 0.113 0.000 0.774 20 E CB 2.601 32.340 29.700 0.065 0.000 1.128 20 E HN 0.695 nan 8.360 nan 0.000 0.403 21 A N 0.949 123.860 122.820 0.152 0.000 2.443 21 A HA 0.537 4.859 4.320 0.004 0.000 0.278 21 A C 0.904 178.552 177.584 0.107 0.000 1.252 21 A CA -0.089 52.031 52.037 0.138 0.000 0.816 21 A CB 0.680 19.793 19.000 0.189 0.000 1.369 21 A HN 0.565 nan 8.150 nan 0.000 0.446 22 T N -2.984 111.623 114.554 0.088 0.000 3.055 22 T HA 0.456 4.808 4.350 0.004 0.000 0.265 22 T C 0.877 175.615 174.700 0.063 0.000 1.111 22 T CA 1.218 63.356 62.100 0.063 0.000 1.118 22 T CB -0.233 68.662 68.868 0.046 0.000 0.909 22 T HN 2.084 nan 8.240 nan 0.000 0.501 23 G N 0.130 108.988 108.800 0.098 0.000 2.341 23 G HA2 0.477 4.439 3.960 0.004 0.000 0.299 23 G HA3 0.477 4.439 3.960 0.004 0.000 0.299 23 G C -1.565 173.431 174.900 0.161 0.000 1.274 23 G CA -1.121 44.034 45.100 0.091 0.000 0.853 23 G HN 0.308 nan 8.290 nan 0.000 0.493 24 L N 0.824 122.118 121.223 0.119 0.000 2.466 24 L HA 0.267 4.609 4.340 0.004 0.000 0.257 24 L C -1.201 175.777 176.870 0.180 0.000 1.189 24 L CA -1.544 53.394 54.840 0.163 0.000 0.813 24 L CB 1.220 43.322 42.059 0.072 0.000 1.118 24 L HN 0.311 nan 8.230 nan 0.000 0.471 25 P HA -0.191 nan 4.420 nan 0.000 0.216 25 P C 1.560 178.900 177.300 0.066 0.000 1.150 25 P CA 1.509 64.698 63.100 0.148 0.000 0.843 25 P CB 0.075 31.869 31.700 0.157 0.000 0.787 26 S N -0.792 114.937 115.700 0.049 0.000 2.442 26 S HA -0.124 4.348 4.470 0.004 0.000 0.236 26 S C 1.828 176.413 174.600 -0.025 0.000 1.007 26 S CA 1.407 59.612 58.200 0.009 0.000 0.965 26 S CB -1.458 61.750 63.200 0.013 0.000 0.773 26 S HN 0.283 nan 8.310 nan 0.000 0.504 27 S N 0.737 116.426 115.700 -0.017 0.000 2.575 27 S HA 0.289 4.761 4.470 0.004 0.000 0.215 27 S C 0.393 174.930 174.600 -0.106 0.000 0.966 27 S CA -0.589 57.585 58.200 -0.044 0.000 0.911 27 S CB -0.608 62.586 63.200 -0.010 0.000 0.780 27 S HN 0.494 nan 8.310 nan 0.000 0.514 28 R N 0.907 121.304 120.500 -0.171 0.000 3.079 28 R HA -0.091 4.251 4.340 0.004 0.000 0.254 28 R C -2.724 173.459 176.300 -0.195 0.000 0.900 28 R CA 0.505 56.352 56.100 -0.422 0.000 0.641 28 R CB -1.796 28.108 30.300 -0.660 0.000 1.307 28 R HN 0.485 nan 8.270 nan 0.000 0.477 29 P HA 0.182 nan 4.420 nan 0.000 0.278 29 P C -0.509 176.850 177.300 0.098 0.000 1.266 29 P CA -0.122 63.014 63.100 0.061 0.000 0.807 29 P CB 0.885 32.642 31.700 0.095 0.000 1.094 30 E N -0.669 119.567 120.200 0.060 0.000 2.317 30 E HA 0.357 4.709 4.350 0.004 0.000 0.270 30 E C -0.876 175.745 176.600 0.034 0.000 0.885 30 E CA -1.221 55.200 56.400 0.035 0.000 0.760 30 E CB 2.195 31.920 29.700 0.041 0.000 1.227 30 E HN 0.069 nan 8.360 nan 0.000 0.434 31 V N 2.352 122.274 119.914 0.012 0.000 2.521 31 V HA -0.028 4.094 4.120 0.004 0.000 0.286 31 V C 1.362 177.519 176.094 0.106 0.000 1.034 31 V CA 0.852 63.193 62.300 0.068 0.000 1.045 31 V CB 0.720 32.603 31.823 0.101 0.000 0.974 31 V HN 0.968 nan 8.190 nan 0.000 0.480 32 T N 0.824 115.433 114.554 0.092 0.000 3.015 32 T HA 0.234 4.586 4.350 0.004 0.000 0.250 32 T C 0.385 175.128 174.700 0.072 0.000 1.057 32 T CA 0.167 62.313 62.100 0.078 0.000 1.066 32 T CB 0.452 69.357 68.868 0.061 0.000 0.959 32 T HN 0.662 nan 8.240 nan 0.000 0.488 33 E N 0.197 120.444 120.200 0.078 0.000 2.378 33 E HA 0.487 4.839 4.350 0.004 0.000 0.283 33 E C -2.120 174.522 176.600 0.070 0.000 0.979 33 E CA -1.042 55.394 56.400 0.060 0.000 0.795 33 E CB 1.951 31.676 29.700 0.041 0.000 1.221 33 E HN 0.291 nan 8.360 nan 0.000 0.428 34 L N 1.041 122.294 121.223 0.050 0.000 2.376 34 L HA 0.912 5.254 4.340 0.004 0.000 0.258 34 L C -1.561 175.313 176.870 0.006 0.000 1.013 34 L CA -0.802 54.066 54.840 0.046 0.000 0.822 34 L CB 1.964 44.060 42.059 0.062 0.000 1.388 34 L HN 0.587 nan 8.230 nan 0.000 0.413 35 C N 2.887 122.193 119.300 0.009 0.000 2.607 35 C HA 0.805 5.267 4.460 0.004 0.000 0.350 35 C C -1.280 173.709 174.990 -0.002 0.000 1.101 35 C CA -0.310 58.699 59.018 -0.015 0.000 1.282 35 C CB 0.476 28.221 27.740 0.008 0.000 1.825 35 C HN 0.833 nan 8.230 nan 0.000 0.460 36 L N 5.441 126.617 121.223 -0.079 0.000 2.325 36 L HA 0.776 5.118 4.340 0.004 0.000 0.278 36 L C -0.342 176.564 176.870 0.059 0.000 1.023 36 L CA -0.303 54.517 54.840 -0.033 0.000 0.811 36 L CB 1.638 43.579 42.059 -0.196 0.000 1.249 36 L HN 0.620 nan 8.230 nan 0.000 0.431 37 L N 3.068 124.420 121.223 0.215 0.000 2.485 37 L HA 0.735 5.077 4.340 0.004 0.000 0.260 37 L C -0.407 176.680 176.870 0.362 0.000 0.998 37 L CA -0.319 54.696 54.840 0.292 0.000 0.883 37 L CB 1.034 43.253 42.059 0.267 0.000 1.196 37 L HN 0.655 nan 8.230 nan 0.000 0.443 38 A N 4.206 127.241 122.820 0.358 0.000 2.366 38 A HA 0.734 5.056 4.320 0.004 0.000 0.272 38 A C -0.741 176.971 177.584 0.212 0.000 1.135 38 A CA -0.243 51.940 52.037 0.244 0.000 0.804 38 A CB 0.593 19.691 19.000 0.163 0.000 1.064 38 A HN 0.516 nan 8.150 nan 0.000 0.499 39 V N 3.751 123.779 119.914 0.191 0.000 2.733 39 V HA 0.228 4.350 4.120 0.004 0.000 0.306 39 V C 0.056 176.247 176.094 0.162 0.000 1.084 39 V CA -0.734 61.693 62.300 0.211 0.000 0.905 39 V CB 1.664 33.686 31.823 0.332 0.000 1.010 39 V HN 1.042 nan 8.190 nan 0.000 0.424 40 H N 4.012 123.123 119.070 0.068 0.000 2.771 40 H HA 0.171 4.729 4.556 0.003 0.000 0.364 40 H C 1.401 176.761 175.328 0.054 0.000 1.133 40 H CA 0.551 56.626 56.048 0.044 0.000 1.423 40 H CB 1.133 30.915 29.762 0.034 0.000 1.425 40 H HN 0.760 nan 8.280 nan 0.000 0.606 41 R N 3.192 123.390 120.500 -0.504 0.000 2.112 41 R HA -0.202 4.141 4.340 0.004 0.000 0.242 41 R C 1.830 178.096 176.300 -0.057 0.000 1.137 41 R CA 2.089 58.026 56.100 -0.272 0.000 0.944 41 R CB -0.075 30.016 30.300 -0.348 0.000 0.857 41 R HN 0.683 nan 8.270 nan 0.000 0.435 42 R N -0.109 120.427 120.500 0.059 0.000 2.235 42 R HA 0.013 4.355 4.340 0.004 0.000 0.213 42 R C 2.304 178.695 176.300 0.152 0.000 1.059 42 R CA 0.815 57.014 56.100 0.166 0.000 0.997 42 R CB -0.185 30.277 30.300 0.270 0.000 0.884 42 R HN 0.344 nan 8.270 nan 0.000 0.462 43 A N 1.355 124.282 122.820 0.177 0.000 1.898 43 A HA -0.103 4.219 4.320 0.004 0.000 0.216 43 A C 2.106 179.759 177.584 0.115 0.000 1.181 43 A CA 1.047 53.167 52.037 0.139 0.000 0.620 43 A CB -0.374 18.722 19.000 0.159 0.000 0.819 43 A HN 0.180 nan 8.150 nan 0.000 0.442 44 L N -0.787 120.507 121.223 0.119 0.000 2.072 44 L HA -0.155 4.188 4.340 0.004 0.000 0.205 44 L C 2.631 179.551 176.870 0.083 0.000 1.079 44 L CA 1.318 56.227 54.840 0.114 0.000 0.752 44 L CB -0.539 41.604 42.059 0.139 0.000 0.906 44 L HN 0.467 nan 8.230 nan 0.000 0.436 45 E N 0.095 120.337 120.200 0.070 0.000 2.085 45 E HA -0.176 4.176 4.350 0.004 0.000 0.194 45 E C 0.447 177.078 176.600 0.051 0.000 0.994 45 E CA 0.754 57.187 56.400 0.054 0.000 0.801 45 E CB -0.148 29.583 29.700 0.052 0.000 0.743 45 E HN 0.390 nan 8.360 nan 0.000 0.453 46 N N 1.713 120.448 118.700 0.059 0.000 3.050 46 N HA 0.066 4.808 4.740 0.004 0.000 0.289 46 N C -1.133 174.407 175.510 0.050 0.000 1.209 46 N CA 0.477 53.558 53.050 0.051 0.000 1.154 46 N CB 0.700 39.219 38.487 0.053 0.000 1.444 46 N HN -0.038 nan 8.380 nan 0.000 0.529 47 T N -0.909 113.671 114.554 0.045 0.000 2.894 47 T HA 0.288 4.640 4.350 0.004 0.000 0.309 47 T C -0.214 174.507 174.700 0.035 0.000 1.208 47 T CA -0.675 61.452 62.100 0.045 0.000 1.016 47 T CB 1.393 70.296 68.868 0.059 0.000 1.192 47 T HN 0.022 nan 8.240 nan 0.000 0.491 48 S N 1.931 117.652 115.700 0.035 0.000 2.516 48 S HA 0.267 4.740 4.470 0.004 0.000 0.282 48 S C 0.570 175.188 174.600 0.030 0.000 1.286 48 S CA -0.587 57.631 58.200 0.030 0.000 1.066 48 S CB -0.153 63.066 63.200 0.033 0.000 0.884 48 S HN 0.471 nan 8.310 nan 0.000 0.491 49 I N 3.021 123.594 120.570 0.005 0.000 2.517 49 I HA -0.019 4.153 4.170 0.004 0.000 0.285 49 I C 0.520 176.638 176.117 0.002 0.000 1.106 49 I CA -0.023 61.262 61.300 -0.026 0.000 1.402 49 I CB 0.368 38.332 38.000 -0.059 0.000 1.399 49 I HN 0.526 nan 8.210 nan 0.000 0.535 50 S N 7.354 123.076 115.700 0.037 0.000 2.519 50 S HA 0.083 4.555 4.470 0.004 0.000 0.310 50 S C 0.009 174.653 174.600 0.075 0.000 1.201 50 S CA -0.225 58.060 58.200 0.142 0.000 1.179 50 S CB -0.161 63.269 63.200 0.384 0.000 1.104 50 S HN 0.509 nan 8.310 nan 0.000 0.527 51 Q N 1.123 120.943 119.800 0.034 0.000 2.359 51 Q HA 0.732 5.074 4.340 0.004 0.000 0.275 51 Q C 0.244 176.209 176.000 -0.058 0.000 1.082 51 Q CA -0.788 54.993 55.803 -0.036 0.000 0.849 51 Q CB 2.171 30.886 28.738 -0.039 0.000 1.377 51 Q HN 0.848 nan 8.270 nan 0.000 0.452 52 G N 0.955 109.647 108.800 -0.181 0.000 2.663 52 G HA2 -0.129 3.834 3.960 0.004 0.000 0.686 52 G HA3 -0.129 3.834 3.960 0.004 0.000 0.686 52 G C -1.433 173.302 174.900 -0.275 0.000 1.246 52 G CA -0.916 44.081 45.100 -0.171 0.000 0.795 52 G HN 0.610 nan 8.290 nan 0.000 0.627 53 H N 1.704 120.822 119.070 0.079 0.000 2.786 53 H HA 0.422 4.981 4.556 0.004 0.000 0.284 53 H C -1.516 173.842 175.328 0.050 0.000 1.104 53 H CA -0.679 55.417 56.048 0.080 0.000 1.339 53 H CB 1.306 31.097 29.762 0.047 0.000 1.427 53 H HN 0.702 nan 8.280 nan 0.000 0.497 54 P HA 0.301 nan 4.420 nan 0.000 0.279 54 P C -2.849 174.564 177.300 0.187 0.000 1.252 54 P CA -1.594 61.672 63.100 0.278 0.000 0.811 54 P CB 1.245 33.167 31.700 0.371 0.000 1.035 55 P HA 0.265 nan 4.420 nan 0.000 0.277 55 P C -2.509 174.936 177.300 0.240 0.000 1.240 55 P CA -1.611 61.602 63.100 0.188 0.000 0.798 55 P CB -0.267 31.571 31.700 0.231 0.000 0.979 56 P HA 0.065 nan 4.420 nan 0.000 0.274 56 P C -0.322 176.960 177.300 -0.030 0.000 1.231 56 P CA -0.172 62.970 63.100 0.071 0.000 0.790 56 P CB 0.456 32.179 31.700 0.037 0.000 0.951 57 V N 4.160 123.949 119.914 -0.209 0.000 2.450 57 V HA 0.061 4.183 4.120 0.004 0.000 0.281 57 V C -1.723 174.215 176.094 -0.259 0.000 1.019 57 V CA -0.857 61.135 62.300 -0.514 0.000 1.062 57 V CB -0.548 31.059 31.823 -0.360 0.000 0.979 57 V HN 0.586 nan 8.190 nan 0.000 0.477 58 P HA 0.139 nan 4.420 nan 0.000 0.268 58 P C -0.031 177.230 177.300 -0.064 0.000 1.204 58 P CA -0.308 62.749 63.100 -0.071 0.000 0.768 58 P CB 0.410 32.110 31.700 -0.000 0.000 0.842 59 R N 4.239 124.722 120.500 -0.029 0.000 2.489 59 R HA 0.159 4.501 4.340 0.004 0.000 0.287 59 R C -2.120 174.173 176.300 -0.012 0.000 1.053 59 R CA -1.368 54.720 56.100 -0.020 0.000 1.036 59 R CB -0.252 30.045 30.300 -0.005 0.000 0.966 59 R HN 0.354 nan 8.270 nan 0.000 0.432 60 P HA 0.092 nan 4.420 nan 0.000 0.269 60 P C -2.418 174.892 177.300 0.018 0.000 1.209 60 P CA -0.870 62.226 63.100 -0.007 0.000 0.776 60 P CB 0.099 31.791 31.700 -0.014 0.000 0.876 61 P HA 0.125 nan 4.420 nan 0.000 0.270 61 P C 0.786 178.114 177.300 0.046 0.000 1.223 61 P CA -0.245 62.886 63.100 0.052 0.000 0.785 61 P CB 0.643 32.391 31.700 0.081 0.000 0.923 62 R N 2.100 122.625 120.500 0.041 0.000 2.064 62 R HA -0.015 4.327 4.340 0.004 0.000 0.228 62 R C 0.046 176.369 176.300 0.038 0.000 1.144 62 R CA 1.458 57.578 56.100 0.033 0.000 0.932 62 R CB -1.119 29.196 30.300 0.025 0.000 0.833 62 R HN 0.291 nan 8.270 nan 0.000 0.429 63 V N 2.190 122.128 119.914 0.040 0.000 2.381 63 V HA 0.228 4.350 4.120 0.004 0.000 0.257 63 V C -0.651 175.480 176.094 0.061 0.000 1.057 63 V CA -0.061 62.261 62.300 0.037 0.000 1.013 63 V CB 0.650 32.485 31.823 0.020 0.000 1.069 63 V HN 0.061 nan 8.190 nan 0.000 0.484 64 V N 4.049 124.002 119.914 0.065 0.000 2.697 64 V HA 0.353 4.475 4.120 0.004 0.000 0.300 64 V C -0.907 175.247 176.094 0.100 0.000 1.115 64 V CA -0.966 61.392 62.300 0.096 0.000 0.912 64 V CB 2.319 34.207 31.823 0.108 0.000 1.024 64 V HN 0.696 nan 8.190 nan 0.000 0.431 65 D N 3.462 123.928 120.400 0.111 0.000 2.256 65 D HA 0.580 5.222 4.640 0.004 0.000 0.250 65 D C -0.190 176.321 176.300 0.352 0.000 1.093 65 D CA 0.022 54.112 54.000 0.150 0.000 0.882 65 D CB 1.656 42.413 40.800 -0.072 0.000 1.185 65 D HN 0.549 nan 8.370 nan 0.000 0.437 66 K N 1.685 122.310 120.400 0.374 0.000 2.469 66 K HA 0.657 4.979 4.320 0.004 0.000 0.254 66 K C -1.984 174.703 176.600 0.144 0.000 0.939 66 K CA -0.899 55.545 56.287 0.262 0.000 0.812 66 K CB 1.483 34.066 32.500 0.138 0.000 1.301 66 K HN 0.240 nan 8.250 nan 0.000 0.433 67 L N 2.357 123.507 121.223 -0.121 0.000 2.541 67 L HA 0.439 4.782 4.340 0.004 0.000 0.266 67 L C -1.717 175.048 176.870 -0.175 0.000 0.966 67 L CA 0.070 54.759 54.840 -0.251 0.000 0.871 67 L CB 1.932 43.568 42.059 -0.705 0.000 1.232 67 L HN 0.564 nan 8.230 nan 0.000 0.408 68 S N 5.751 121.398 115.700 -0.089 0.000 2.498 68 S HA 0.861 5.333 4.470 0.004 0.000 0.317 68 S C -1.063 173.506 174.600 -0.053 0.000 1.090 68 S CA -0.429 57.736 58.200 -0.058 0.000 1.089 68 S CB 0.520 63.704 63.200 -0.026 0.000 0.997 68 S HN 0.622 nan 8.310 nan 0.000 0.470 69 L N 3.744 124.937 121.223 -0.050 0.000 2.388 69 L HA 0.625 4.967 4.340 0.004 0.000 0.264 69 L C -0.839 176.021 176.870 -0.016 0.000 0.998 69 L CA -0.836 53.979 54.840 -0.042 0.000 0.817 69 L CB 2.181 44.198 42.059 -0.069 0.000 1.338 69 L HN 0.617 nan 8.230 nan 0.000 0.414 70 C N 3.170 122.465 119.300 -0.009 0.000 2.358 70 C HA 0.690 5.152 4.460 0.004 0.000 0.342 70 C C 0.021 175.019 174.990 0.013 0.000 1.234 70 C CA -0.581 58.442 59.018 0.008 0.000 1.969 70 C CB 0.559 28.304 27.740 0.008 0.000 2.346 70 C HN 0.484 nan 8.230 nan 0.000 0.525 71 I N 2.228 122.820 120.570 0.037 0.000 2.582 71 I HA 0.513 4.686 4.170 0.004 0.000 0.292 71 I C 0.137 176.291 176.117 0.062 0.000 1.066 71 I CA -0.426 60.907 61.300 0.056 0.000 1.053 71 I CB 1.568 39.636 38.000 0.114 0.000 1.241 71 I HN 0.687 nan 8.210 nan 0.000 0.421 72 A N 7.615 130.470 122.820 0.057 0.000 2.309 72 A HA 0.647 4.970 4.320 0.004 0.000 0.290 72 A C -2.438 175.188 177.584 0.070 0.000 1.206 72 A CA -1.311 50.757 52.037 0.053 0.000 0.850 72 A CB -0.291 18.732 19.000 0.039 0.000 1.118 72 A HN 0.380 nan 8.150 nan 0.000 0.523 73 P HA 0.217 nan 4.420 nan 0.000 0.279 73 P C 0.896 178.226 177.300 0.050 0.000 1.252 73 P CA -0.046 63.092 63.100 0.063 0.000 0.811 73 P CB 1.224 32.956 31.700 0.053 0.000 1.035 74 G N 1.249 110.079 108.800 0.049 0.000 2.650 74 G HA2 -0.040 3.922 3.960 0.004 0.000 0.214 74 G HA3 -0.040 3.922 3.960 0.004 0.000 0.214 74 G C 0.450 175.367 174.900 0.027 0.000 1.136 74 G CA 0.227 45.350 45.100 0.039 0.000 0.789 74 G HN 0.640 nan 8.290 nan 0.000 0.536 75 K N -1.202 119.213 120.400 0.025 0.000 2.480 75 K HA 0.784 5.106 4.320 0.004 0.000 0.258 75 K C -0.654 175.956 176.600 0.017 0.000 0.990 75 K CA -0.875 55.422 56.287 0.015 0.000 0.857 75 K CB 1.735 34.238 32.500 0.006 0.000 1.384 75 K HN -0.058 nan 8.250 nan 0.000 0.446 76 A N 0.841 123.668 122.820 0.011 0.000 2.366 76 A HA 0.340 4.663 4.320 0.004 0.000 0.249 76 A C -0.192 177.400 177.584 0.014 0.000 1.084 76 A CA -0.555 51.490 52.037 0.012 0.000 0.794 76 A CB 0.071 19.076 19.000 0.008 0.000 1.034 76 A HN 0.749 nan 8.150 nan 0.000 0.491 77 C N 1.311 120.620 119.300 0.016 0.000 2.459 77 C HA 0.567 5.029 4.460 0.004 0.000 0.374 77 C C 1.316 176.314 174.990 0.013 0.000 1.241 77 C CA -0.217 58.813 59.018 0.019 0.000 2.352 77 C CB 0.523 28.276 27.740 0.022 0.000 2.490 77 C HN 0.970 nan 8.230 nan 0.000 0.583 78 S N 2.557 118.265 115.700 0.014 0.000 2.585 78 S HA 0.198 4.670 4.470 0.004 0.000 0.273 78 S C -1.949 172.655 174.600 0.007 0.000 1.339 78 S CA -0.659 57.547 58.200 0.009 0.000 1.028 78 S CB 0.505 63.710 63.200 0.009 0.000 0.906 78 S HN 0.588 nan 8.310 nan 0.000 0.528 79 P HA -0.027 nan 4.420 nan 0.000 0.216 79 P C 1.689 178.990 177.300 0.001 0.000 1.150 79 P CA 1.659 64.761 63.100 0.002 0.000 0.843 79 P CB -0.412 31.289 31.700 0.001 0.000 0.787 80 G N -0.209 108.591 108.800 0.000 0.000 2.402 80 G HA2 -0.176 3.786 3.960 0.004 0.000 0.216 80 G HA3 -0.176 3.786 3.960 0.004 0.000 0.216 80 G C 1.640 176.538 174.900 -0.002 0.000 1.162 80 G CA 0.838 45.936 45.100 -0.003 0.000 0.777 80 G HN 0.332 nan 8.290 nan 0.000 0.539 81 A N 0.760 123.582 122.820 0.003 0.000 1.929 81 A HA 0.098 4.420 4.320 0.004 0.000 0.216 81 A C 2.674 180.263 177.584 0.009 0.000 1.176 81 A CA 2.053 54.095 52.037 0.008 0.000 0.628 81 A CB -0.439 18.575 19.000 0.022 0.000 0.816 81 A HN 0.289 nan 8.150 nan 0.000 0.444 82 S N -0.548 115.158 115.700 0.009 0.000 2.368 82 S HA -0.163 4.309 4.470 0.004 0.000 0.224 82 S C 1.917 176.519 174.600 0.004 0.000 1.029 82 S CA 1.440 59.645 58.200 0.009 0.000 0.988 82 S CB -0.207 62.998 63.200 0.008 0.000 0.838 82 S HN 0.749 nan 8.310 nan 0.000 0.462 83 E N 1.193 121.393 120.200 0.000 0.000 2.046 83 E HA -0.114 4.239 4.350 0.004 0.000 0.190 83 E C 2.150 178.746 176.600 -0.005 0.000 0.982 83 E CA 1.240 57.639 56.400 -0.003 0.000 0.800 83 E CB -0.208 29.490 29.700 -0.004 0.000 0.756 83 E HN 0.677 nan 8.360 nan 0.000 0.449 84 I N -0.473 120.093 120.570 -0.008 0.000 2.202 84 I HA -0.180 3.992 4.170 0.004 0.000 0.242 84 I C 2.519 178.629 176.117 -0.012 0.000 1.091 84 I CA 1.863 63.155 61.300 -0.013 0.000 1.368 84 I CB -1.123 36.865 38.000 -0.020 0.000 1.058 84 I HN 0.083 nan 8.210 nan 0.000 0.410 85 T N -1.203 113.348 114.554 -0.006 0.000 2.985 85 T HA 0.205 4.558 4.350 0.004 0.000 0.266 85 T C 1.695 176.395 174.700 -0.000 0.000 1.076 85 T CA 0.665 62.765 62.100 -0.001 0.000 1.135 85 T CB -0.634 68.240 68.868 0.009 0.000 0.890 85 T HN 0.913 nan 8.240 nan 0.000 0.480 86 G N 1.258 110.059 108.800 0.000 0.000 2.225 86 G HA2 -0.161 3.801 3.960 0.004 0.000 0.264 86 G HA3 -0.161 3.801 3.960 0.004 0.000 0.264 86 G C -0.248 174.655 174.900 0.005 0.000 1.060 86 G CA 0.329 45.429 45.100 0.001 0.000 0.833 86 G HN 0.679 nan 8.290 nan 0.000 0.498 87 L N -0.284 120.944 121.223 0.009 0.000 2.333 87 L HA 0.899 5.241 4.340 0.004 0.000 0.263 87 L C 0.351 177.230 176.870 0.014 0.000 1.014 87 L CA -0.495 54.352 54.840 0.013 0.000 0.820 87 L CB 2.510 44.580 42.059 0.018 0.000 1.352 87 L HN 0.569 nan 8.230 nan 0.000 0.421 88 S N -1.018 114.691 115.700 0.015 0.000 2.570 88 S HA 0.312 4.784 4.470 0.004 0.000 0.270 88 S C 0.031 174.642 174.600 0.018 0.000 1.149 88 S CA -0.883 57.326 58.200 0.016 0.000 0.837 88 S CB 2.110 65.317 63.200 0.012 0.000 1.124 88 S HN 0.685 nan 8.310 nan 0.000 0.465 89 K N 0.813 121.224 120.400 0.019 0.000 2.097 89 K HA -0.043 4.280 4.320 0.004 0.000 0.206 89 K C 2.099 178.709 176.600 0.017 0.000 1.049 89 K CA 1.593 57.892 56.287 0.021 0.000 0.933 89 K CB -0.771 31.742 32.500 0.021 0.000 0.717 89 K HN 0.741 nan 8.250 nan 0.000 0.442 90 A N 1.030 123.858 122.820 0.013 0.000 1.908 90 A HA -0.213 4.109 4.320 0.004 0.000 0.218 90 A C 2.023 179.614 177.584 0.011 0.000 1.181 90 A CA 2.000 54.043 52.037 0.011 0.000 0.627 90 A CB -0.591 18.415 19.000 0.009 0.000 0.818 90 A HN 0.474 nan 8.150 nan 0.000 0.445 91 E N 0.010 120.216 120.200 0.011 0.000 2.107 91 E HA -0.039 4.313 4.350 0.004 0.000 0.191 91 E C 1.846 178.453 176.600 0.011 0.000 0.982 91 E CA 0.936 57.342 56.400 0.010 0.000 0.809 91 E CB -0.365 29.340 29.700 0.009 0.000 0.756 91 E HN 0.587 nan 8.360 nan 0.000 0.459 92 L N 0.321 121.553 121.223 0.014 0.000 2.093 92 L HA -0.128 4.214 4.340 0.004 0.000 0.208 92 L C 2.414 179.293 176.870 0.015 0.000 1.085 92 L CA 1.414 56.264 54.840 0.016 0.000 0.755 92 L CB -0.361 41.711 42.059 0.022 0.000 0.904 92 L HN 0.181 nan 8.230 nan 0.000 0.435 93 E N -0.521 119.689 120.200 0.015 0.000 2.072 93 E HA -0.225 4.127 4.350 0.004 0.000 0.191 93 E C 2.261 178.867 176.600 0.010 0.000 0.985 93 E CA 1.281 57.689 56.400 0.014 0.000 0.801 93 E CB -0.127 29.582 29.700 0.014 0.000 0.750 93 E HN 0.239 nan 8.360 nan 0.000 0.452 94 V N 1.166 121.085 119.914 0.009 0.000 2.626 94 V HA -0.210 3.912 4.120 0.004 0.000 0.252 94 V C 1.533 177.631 176.094 0.006 0.000 1.067 94 V CA 1.661 63.966 62.300 0.007 0.000 1.081 94 V CB -0.138 31.689 31.823 0.006 0.000 0.686 94 V HN 0.253 nan 8.190 nan 0.000 0.468 95 Q N -0.287 119.517 119.800 0.006 0.000 2.320 95 Q HA 0.232 4.575 4.340 0.004 0.000 0.201 95 Q C 1.387 177.389 176.000 0.004 0.000 0.910 95 Q CA 0.542 56.348 55.803 0.005 0.000 0.946 95 Q CB 0.482 29.223 28.738 0.005 0.000 1.062 95 Q HN 0.767 nan 8.270 nan 0.000 0.503 96 G N 2.074 110.877 108.800 0.006 0.000 2.176 96 G HA2 -0.236 3.726 3.960 0.004 0.000 0.252 96 G HA3 -0.236 3.726 3.960 0.004 0.000 0.252 96 G C -0.177 174.725 174.900 0.004 0.000 1.024 96 G CA -0.253 44.850 45.100 0.005 0.000 0.755 96 G HN 0.084 nan 8.290 nan 0.000 0.507 97 R N 0.550 121.054 120.500 0.007 0.000 2.401 97 R HA 0.280 4.622 4.340 0.004 0.000 0.299 97 R C 1.045 177.351 176.300 0.009 0.000 1.064 97 R CA -0.004 56.100 56.100 0.006 0.000 1.000 97 R CB 0.433 30.740 30.300 0.011 0.000 0.973 97 R HN 0.659 nan 8.270 nan 0.000 0.438 98 Q N 2.164 121.966 119.800 0.002 0.000 2.396 98 Q HA 0.194 4.536 4.340 0.004 0.000 0.221 98 Q C 0.470 176.481 176.000 0.018 0.000 1.025 98 Q CA -0.521 55.284 55.803 0.004 0.000 0.946 98 Q CB 0.763 29.494 28.738 -0.011 0.000 1.224 98 Q HN 0.177 nan 8.270 nan 0.000 0.539 99 R N 0.225 120.744 120.500 0.031 0.000 2.652 99 R HA 0.123 4.465 4.340 0.004 0.000 0.272 99 R C -0.177 176.174 176.300 0.085 0.000 1.162 99 R CA -0.269 55.874 56.100 0.072 0.000 1.199 99 R CB -0.067 30.280 30.300 0.079 0.000 1.166 99 R HN 0.564 nan 8.270 nan 0.000 0.597 100 F N 3.017 122.972 119.950 0.009 0.000 2.613 100 F HA -0.019 4.510 4.527 0.003 0.000 0.341 100 F C 0.176 175.978 175.800 0.004 0.000 1.288 100 F CA -0.210 57.794 58.000 0.005 0.000 1.103 100 F CB -0.324 38.680 39.000 0.008 0.000 1.423 100 F HN 0.391 nan 8.300 nan 0.000 0.651 101 D N 1.840 122.196 120.400 -0.073 0.000 2.506 101 D HA 0.164 4.806 4.640 0.004 0.000 0.254 101 D C 0.482 176.738 176.300 -0.072 0.000 1.089 101 D CA -0.672 53.319 54.000 -0.015 0.000 1.050 101 D CB 0.490 41.279 40.800 -0.017 0.000 1.221 101 D HN 0.183 nan 8.370 nan 0.000 0.589 102 D N -0.784 119.604 120.400 -0.021 0.000 2.178 102 D HA -0.166 4.476 4.640 0.004 0.000 0.201 102 D C 1.454 177.719 176.300 -0.059 0.000 0.980 102 D CA 1.082 55.067 54.000 -0.025 0.000 0.842 102 D CB -0.308 40.491 40.800 -0.002 0.000 0.948 102 D HN 0.466 nan 8.370 nan 0.000 0.472 103 N N 0.165 118.826 118.700 -0.066 0.000 2.149 103 N HA -0.149 4.594 4.740 0.004 0.000 0.188 103 N C 1.597 177.040 175.510 -0.112 0.000 1.019 103 N CA 0.610 53.617 53.050 -0.071 0.000 0.857 103 N CB -0.287 38.164 38.487 -0.059 0.000 0.997 103 N HN 0.106 nan 8.380 nan 0.000 0.426 104 L N 0.303 121.411 121.223 -0.190 0.000 2.083 104 L HA 0.086 4.428 4.340 0.004 0.000 0.209 104 L C 2.155 178.881 176.870 -0.239 0.000 1.083 104 L CA 1.851 56.522 54.840 -0.282 0.000 0.752 104 L CB -1.054 40.674 42.059 -0.550 0.000 0.899 104 L HN 0.245 nan 8.230 nan 0.000 0.433 105 A N -0.443 122.259 122.820 -0.197 0.000 1.933 105 A HA -0.169 4.153 4.320 0.004 0.000 0.218 105 A C 2.253 179.802 177.584 -0.058 0.000 1.175 105 A CA 1.979 53.956 52.037 -0.100 0.000 0.628 105 A CB -0.813 18.165 19.000 -0.036 0.000 0.814 105 A HN 0.504 nan 8.150 nan 0.000 0.444 106 I N -0.914 119.624 120.570 -0.053 0.000 2.252 106 I HA -0.205 3.967 4.170 0.004 0.000 0.245 106 I C 2.386 178.492 176.117 -0.018 0.000 1.102 106 I CA 0.987 62.270 61.300 -0.027 0.000 1.385 106 I CB -0.260 37.725 38.000 -0.024 0.000 1.064 106 I HN 0.365 nan 8.210 nan 0.000 0.414 107 L N 0.811 122.011 121.223 -0.037 0.000 2.083 107 L HA -0.176 4.166 4.340 0.004 0.000 0.209 107 L C 2.253 179.132 176.870 0.015 0.000 1.083 107 L CA 1.834 56.664 54.840 -0.017 0.000 0.752 107 L CB -0.518 41.507 42.059 -0.057 0.000 0.899 107 L HN 0.137 nan 8.230 nan 0.000 0.433 108 L N -1.002 120.206 121.223 -0.025 0.000 2.027 108 L HA -0.190 4.152 4.340 0.004 0.000 0.206 108 L C 2.775 179.687 176.870 0.071 0.000 1.074 108 L CA 1.473 56.316 54.840 0.004 0.000 0.745 108 L CB -0.536 41.495 42.059 -0.048 0.000 0.898 108 L HN 0.236 nan 8.230 nan 0.000 0.433 109 R N 0.098 120.616 120.500 0.030 0.000 2.081 109 R HA -0.178 4.164 4.340 0.004 0.000 0.235 109 R C 2.338 178.666 176.300 0.047 0.000 1.131 109 R CA 1.466 57.583 56.100 0.028 0.000 0.960 109 R CB -0.248 30.056 30.300 0.006 0.000 0.856 109 R HN 0.367 nan 8.270 nan 0.000 0.436 110 A N -0.014 122.839 122.820 0.056 0.000 1.933 110 A HA -0.184 4.139 4.320 0.004 0.000 0.218 110 A C 1.967 179.599 177.584 0.080 0.000 1.175 110 A CA 1.177 53.245 52.037 0.053 0.000 0.628 110 A CB -0.689 18.340 19.000 0.049 0.000 0.814 110 A HN 0.501 nan 8.150 nan 0.000 0.444 111 F N 0.367 120.306 119.950 -0.018 0.000 2.146 111 F HA -0.082 4.447 4.527 0.003 0.000 0.298 111 F C 1.907 177.703 175.800 -0.007 0.000 1.096 111 F CA 1.585 59.579 58.000 -0.010 0.000 1.275 111 F CB -0.167 38.827 39.000 -0.011 0.000 1.008 111 F HN 0.132 nan 8.300 nan 0.000 0.480 112 L N -0.050 121.279 121.223 0.177 0.000 2.046 112 L HA -0.249 4.093 4.340 0.004 0.000 0.208 112 L C 2.571 179.430 176.870 -0.018 0.000 1.077 112 L CA 1.739 56.626 54.840 0.078 0.000 0.747 112 L CB -0.842 41.261 42.059 0.073 0.000 0.896 112 L HN 0.235 nan 8.230 nan 0.000 0.432 113 Q N 0.032 119.823 119.800 -0.016 0.000 2.170 113 Q HA -0.201 4.141 4.340 0.004 0.000 0.203 113 Q C 2.317 178.284 176.000 -0.055 0.000 0.976 113 Q CA 1.248 57.035 55.803 -0.026 0.000 0.858 113 Q CB 0.116 28.845 28.738 -0.015 0.000 0.907 113 Q HN 0.396 nan 8.270 nan 0.000 0.433 114 R N 0.003 120.439 120.500 -0.106 0.000 2.120 114 R HA -0.063 4.279 4.340 0.004 0.000 0.234 114 R C 0.265 176.488 176.300 -0.128 0.000 1.123 114 R CA 0.583 56.601 56.100 -0.137 0.000 0.975 114 R CB 0.048 30.214 30.300 -0.224 0.000 0.866 114 R HN 0.278 nan 8.270 nan 0.000 0.446 115 Q N 1.407 121.125 119.800 -0.136 0.000 2.293 115 Q HA 0.199 4.541 4.340 0.004 0.000 0.263 115 Q C -2.320 173.677 176.000 -0.006 0.000 1.002 115 Q CA -2.499 53.260 55.803 -0.074 0.000 0.910 115 Q CB 0.384 29.082 28.738 -0.067 0.000 1.185 115 Q HN -0.023 nan 8.270 nan 0.000 0.401 116 P HA -0.093 nan 4.420 nan 0.000 0.258 116 P C -0.217 177.121 177.300 0.063 0.000 1.172 116 P CA 0.482 63.623 63.100 0.067 0.000 0.762 116 P CB 0.446 32.237 31.700 0.152 0.000 0.764 117 Q N 4.818 124.650 119.800 0.053 0.000 2.354 117 Q HA 0.278 4.620 4.340 0.004 0.000 0.244 117 Q C -1.950 174.093 176.000 0.071 0.000 0.969 117 Q CA -1.596 54.246 55.803 0.065 0.000 0.885 117 Q CB -0.206 28.568 28.738 0.060 0.000 1.241 117 Q HN 0.383 nan 8.270 nan 0.000 0.461 118 P HA 0.183 nan 4.420 nan 0.000 0.286 118 P C -0.622 176.743 177.300 0.109 0.000 1.269 118 P CA -0.422 62.772 63.100 0.156 0.000 0.787 118 P CB 0.516 32.364 31.700 0.246 0.000 0.920 119 C N 2.142 121.522 119.300 0.133 0.000 2.370 119 C HA 0.721 5.183 4.460 0.004 0.000 0.354 119 C C 0.372 175.440 174.990 0.130 0.000 1.218 119 C CA -0.958 58.107 59.018 0.077 0.000 2.154 119 C CB 0.183 27.951 27.740 0.047 0.000 2.391 119 C HN 0.741 nan 8.230 nan 0.000 0.540 120 C N 5.200 124.528 119.300 0.046 0.000 2.369 120 C HA 0.660 5.122 4.460 0.004 0.000 0.322 120 C C -0.009 174.980 174.990 -0.003 0.000 1.258 120 C CA -0.524 58.531 59.018 0.062 0.000 1.487 120 C CB -0.651 27.093 27.740 0.006 0.000 2.165 120 C HN 1.021 nan 8.230 nan 0.000 0.483 121 L N 5.531 126.760 121.223 0.011 0.000 2.439 121 L HA 0.508 4.850 4.340 0.004 0.000 0.269 121 L C -0.223 176.735 176.870 0.147 0.000 1.179 121 L CA -0.037 54.828 54.840 0.043 0.000 0.828 121 L CB 0.885 42.951 42.059 0.012 0.000 1.106 121 L HN 0.427 nan 8.230 nan 0.000 0.467 122 V N 2.092 122.133 119.914 0.210 0.000 2.524 122 V HA 0.730 4.852 4.120 0.004 0.000 0.297 122 V C -0.304 176.023 176.094 0.388 0.000 1.035 122 V CA -0.474 62.008 62.300 0.302 0.000 0.867 122 V CB 1.481 33.371 31.823 0.111 0.000 1.004 122 V HN 0.857 nan 8.190 nan 0.000 0.426 123 A N 2.745 125.791 122.820 0.376 0.000 2.422 123 A HA 0.750 5.072 4.320 0.004 0.000 0.302 123 A C -1.147 176.472 177.584 0.059 0.000 1.041 123 A CA -0.670 51.452 52.037 0.140 0.000 0.708 123 A CB 1.117 20.033 19.000 -0.140 0.000 1.257 123 A HN 0.951 nan 8.150 nan 0.000 0.414 124 H N 1.831 120.912 119.070 0.018 0.000 2.767 124 H HA 0.261 4.819 4.556 0.004 0.000 0.316 124 H C 1.026 176.327 175.328 -0.044 0.000 1.059 124 H CA 1.793 57.844 56.048 0.004 0.000 1.461 124 H CB 0.146 29.917 29.762 0.014 0.000 1.475 124 H HN 0.848 nan 8.280 nan 0.000 0.531 125 N N 2.675 121.205 118.700 -0.283 0.000 2.735 125 N HA -0.212 4.530 4.740 0.004 0.000 0.248 125 N C 0.988 176.409 175.510 -0.148 0.000 1.083 125 N CA 0.301 53.253 53.050 -0.163 0.000 0.703 125 N CB -0.752 37.688 38.487 -0.079 0.000 1.005 125 N HN 0.918 nan 8.380 nan 0.000 0.550 126 G N 0.075 108.687 108.800 -0.313 0.000 2.394 126 G HA2 -0.203 3.759 3.960 0.004 0.000 0.215 126 G HA3 -0.203 3.759 3.960 0.004 0.000 0.215 126 G C 0.998 175.554 174.900 -0.573 0.000 1.165 126 G CA 1.181 45.754 45.100 -0.880 0.000 0.784 126 G HN 0.416 nan 8.290 nan 0.000 0.535 127 D N -0.040 120.324 120.400 -0.061 0.000 2.263 127 D HA 0.009 4.651 4.640 0.004 0.000 0.208 127 D C 2.444 178.788 176.300 0.073 0.000 0.971 127 D CA 0.584 54.683 54.000 0.166 0.000 0.867 127 D CB 0.041 40.942 40.800 0.169 0.000 0.929 127 D HN 0.271 nan 8.370 nan 0.000 0.492 128 R N -1.921 118.596 120.500 0.027 0.000 2.404 128 R HA 0.130 4.472 4.340 0.004 0.000 0.237 128 R C 0.698 177.066 176.300 0.114 0.000 0.907 128 R CA 0.051 56.186 56.100 0.057 0.000 1.063 128 R CB 0.866 31.197 30.300 0.051 0.000 1.134 128 R HN 0.231 nan 8.270 nan 0.000 0.529 129 Y N -0.195 120.059 120.300 -0.078 0.000 3.312 129 Y HA 0.139 4.691 4.550 0.003 0.000 0.180 129 Y C 1.320 177.178 175.900 -0.070 0.000 0.891 129 Y CA 0.154 58.219 58.100 -0.057 0.000 1.762 129 Y CB 0.409 38.839 38.460 -0.051 0.000 1.441 129 Y HN -0.223 nan 8.280 nan 0.000 0.362 130 D N 0.559 120.938 120.400 -0.035 0.000 2.144 130 D HA -0.127 4.515 4.640 0.004 0.000 0.199 130 D C 1.949 178.254 176.300 0.009 0.000 0.984 130 D CA 1.820 55.767 54.000 -0.089 0.000 0.834 130 D CB -0.218 40.520 40.800 -0.104 0.000 0.955 130 D HN 0.383 nan 8.370 nan 0.000 0.465 131 F N 0.562 120.585 119.950 0.121 0.000 2.118 131 F HA -0.002 4.527 4.527 0.003 0.000 0.293 131 F C -0.411 175.389 175.800 0.001 0.000 1.102 131 F CA -0.012 58.097 58.000 0.183 0.000 1.247 131 F CB -1.501 37.573 39.000 0.123 0.000 1.017 131 F HN -0.031 nan 8.300 nan 0.000 0.475 132 P HA -0.191 nan 4.420 nan 0.000 0.216 132 P C 1.864 179.086 177.300 -0.131 0.000 1.150 132 P CA 1.356 64.419 63.100 -0.062 0.000 0.837 132 P CB -0.007 31.657 31.700 -0.059 0.000 0.786 133 L N -1.226 119.892 121.223 -0.175 0.000 2.027 133 L HA -0.132 4.210 4.340 0.004 0.000 0.206 133 L C 2.199 178.954 176.870 -0.191 0.000 1.074 133 L CA 1.232 55.918 54.840 -0.257 0.000 0.745 133 L CB -0.788 41.031 42.059 -0.400 0.000 0.898 133 L HN -0.082 nan 8.230 nan 0.000 0.433 134 L N -0.056 121.148 121.223 -0.031 0.000 2.079 134 L HA -0.264 4.078 4.340 0.004 0.000 0.210 134 L C 2.445 179.377 176.870 0.104 0.000 1.081 134 L CA 1.846 56.725 54.840 0.066 0.000 0.752 134 L CB -0.612 41.602 42.059 0.258 0.000 0.896 134 L HN 0.350 nan 8.230 nan 0.000 0.433 135 Q N -1.145 118.756 119.800 0.168 0.000 2.079 135 Q HA -0.155 4.187 4.340 0.004 0.000 0.200 135 Q C 2.038 177.986 176.000 -0.086 0.000 0.974 135 Q CA 2.436 58.294 55.803 0.092 0.000 0.840 135 Q CB -0.358 28.333 28.738 -0.079 0.000 0.898 135 Q HN 0.540 nan 8.270 nan 0.000 0.430 136 T N 0.828 115.245 114.554 -0.228 0.000 2.821 136 T HA -0.088 4.264 4.350 0.004 0.000 0.267 136 T C 1.329 175.814 174.700 -0.359 0.000 1.046 136 T CA 1.228 63.094 62.100 -0.390 0.000 1.139 136 T CB -0.120 68.290 68.868 -0.764 0.000 0.871 136 T HN 0.296 nan 8.240 nan 0.000 0.454 137 E N 1.049 121.006 120.200 -0.406 0.000 2.106 137 E HA 0.034 4.386 4.350 0.004 0.000 0.192 137 E C 2.229 178.619 176.600 -0.351 0.000 0.984 137 E CA 0.673 56.703 56.400 -0.617 0.000 0.806 137 E CB -0.263 28.659 29.700 -1.297 0.000 0.750 137 E HN 0.469 nan 8.360 nan 0.000 0.458 138 L N 0.369 121.526 121.223 -0.110 0.000 2.291 138 L HA -0.056 4.286 4.340 0.004 0.000 0.214 138 L C 2.435 179.332 176.870 0.045 0.000 1.120 138 L CA 0.668 55.571 54.840 0.104 0.000 0.799 138 L CB -0.351 41.797 42.059 0.150 0.000 0.925 138 L HN 0.032 nan 8.230 nan 0.000 0.446 139 A N -0.006 122.796 122.820 -0.029 0.000 1.969 139 A HA -0.160 4.163 4.320 0.004 0.000 0.218 139 A C 2.392 179.966 177.584 -0.017 0.000 1.169 139 A CA 1.105 53.122 52.037 -0.033 0.000 0.635 139 A CB -0.351 18.599 19.000 -0.082 0.000 0.810 139 A HN 0.285 nan 8.150 nan 0.000 0.445 140 R N -0.642 119.844 120.500 -0.024 0.000 2.115 140 R HA 0.049 4.391 4.340 0.004 0.000 0.230 140 R C 0.051 176.380 176.300 0.049 0.000 1.111 140 R CA 0.295 56.401 56.100 0.010 0.000 0.976 140 R CB -0.476 29.828 30.300 0.007 0.000 0.870 140 R HN 0.432 nan 8.270 nan 0.000 0.445 141 L N 1.384 122.656 121.223 0.081 0.000 2.416 141 L HA -0.008 4.334 4.340 0.004 0.000 0.272 141 L C 1.771 178.674 176.870 0.055 0.000 1.161 141 L CA -0.184 54.711 54.840 0.092 0.000 0.845 141 L CB 1.284 43.423 42.059 0.133 0.000 1.119 141 L HN 0.166 nan 8.230 nan 0.000 0.464 142 S N -0.298 115.428 115.700 0.043 0.000 2.428 142 S HA -0.073 4.399 4.470 0.004 0.000 0.230 142 S C 0.966 175.580 174.600 0.025 0.000 1.014 142 S CA 0.422 58.639 58.200 0.029 0.000 0.957 142 S CB -0.625 62.589 63.200 0.023 0.000 0.784 142 S HN 0.810 nan 8.310 nan 0.000 0.499 143 T N 0.990 115.561 114.554 0.028 0.000 2.868 143 T HA 0.527 4.879 4.350 0.004 0.000 0.292 143 T C -2.665 172.050 174.700 0.026 0.000 1.028 143 T CA -1.660 60.453 62.100 0.021 0.000 1.059 143 T CB 0.008 68.886 68.868 0.017 0.000 0.991 143 T HN 0.057 nan 8.240 nan 0.000 0.531 144 P HA 0.245 nan 4.420 nan 0.000 0.272 144 P C -0.272 177.044 177.300 0.027 0.000 1.240 144 P CA -0.549 62.562 63.100 0.019 0.000 0.791 144 P CB 0.295 32.001 31.700 0.010 0.000 0.978 145 S N 1.701 117.421 115.700 0.033 0.000 2.510 145 S HA 0.156 4.628 4.470 0.004 0.000 0.279 145 S C -1.227 173.382 174.600 0.015 0.000 1.284 145 S CA -1.117 57.110 58.200 0.044 0.000 1.059 145 S CB -0.276 62.971 63.200 0.078 0.000 0.901 145 S HN 0.304 nan 8.310 nan 0.000 0.491 146 P HA 0.056 nan 4.420 nan 0.000 0.231 146 P C 0.368 177.636 177.300 -0.053 0.000 1.168 146 P CA 0.604 63.691 63.100 -0.021 0.000 0.779 146 P CB 0.041 31.729 31.700 -0.020 0.000 0.844 147 L N 0.074 121.239 121.223 -0.096 0.000 2.888 147 L HA 0.158 4.500 4.340 0.004 0.000 0.237 147 L C 1.621 178.449 176.870 -0.069 0.000 1.288 147 L CA -0.047 54.683 54.840 -0.183 0.000 1.110 147 L CB -0.699 41.034 42.059 -0.544 0.000 1.441 147 L HN -0.135 nan 8.230 nan 0.000 0.474 148 D N 1.138 121.516 120.400 -0.037 0.000 2.085 148 D HA -0.103 4.539 4.640 0.004 0.000 0.199 148 D C 2.127 178.372 176.300 -0.091 0.000 0.981 148 D CA 1.544 55.528 54.000 -0.028 0.000 0.834 148 D CB 0.247 41.032 40.800 -0.025 0.000 0.992 148 D HN 0.237 nan 8.370 nan 0.000 0.457 149 G N -0.624 108.115 108.800 -0.102 0.000 2.572 149 G HA2 -0.038 3.924 3.960 0.004 0.000 0.216 149 G HA3 -0.038 3.924 3.960 0.004 0.000 0.216 149 G C 0.785 175.541 174.900 -0.240 0.000 1.133 149 G CA 1.047 46.055 45.100 -0.152 0.000 0.791 149 G HN 0.463 nan 8.290 nan 0.000 0.538 150 T N -1.391 113.060 114.554 -0.171 0.000 2.860 150 T HA 0.543 4.895 4.350 0.004 0.000 0.299 150 T C -0.073 174.483 174.700 -0.240 0.000 1.045 150 T CA -0.583 61.443 62.100 -0.123 0.000 1.071 150 T CB 1.192 70.007 68.868 -0.087 0.000 0.985 150 T HN -0.032 nan 8.240 nan 0.000 0.537 151 F N 0.322 120.250 119.950 -0.036 0.000 2.461 151 F HA 0.700 5.229 4.527 0.004 0.000 0.337 151 F C 0.934 176.685 175.800 -0.082 0.000 1.079 151 F CA -0.675 57.299 58.000 -0.043 0.000 1.032 151 F CB 1.357 40.326 39.000 -0.052 0.000 1.327 151 F HN 1.128 nan 8.300 nan 0.000 0.491 152 C N -0.256 119.104 119.300 0.099 0.000 3.288 152 C HA 0.919 5.381 4.460 0.004 0.000 0.318 152 C C -1.132 173.865 174.990 0.012 0.000 1.356 152 C CA -1.177 57.762 59.018 -0.132 0.000 1.359 152 C CB 1.121 28.484 27.740 -0.630 0.000 1.688 152 C HN 0.884 nan 8.230 nan 0.000 0.467 153 V N 0.870 120.880 119.914 0.160 0.000 3.023 153 V HA 0.497 4.619 4.120 0.004 0.000 0.294 153 V C -1.843 174.559 176.094 0.514 0.000 1.324 153 V CA 0.126 62.624 62.300 0.330 0.000 0.979 153 V CB 1.871 33.863 31.823 0.281 0.000 1.093 153 V HN 1.152 nan 8.190 nan 0.000 0.434 154 D N 3.237 123.896 120.400 0.431 0.000 2.295 154 D HA 0.295 4.937 4.640 0.004 0.000 0.248 154 D C 1.243 177.643 176.300 0.167 0.000 1.154 154 D CA 0.663 54.819 54.000 0.260 0.000 0.857 154 D CB 2.165 43.056 40.800 0.153 0.000 1.117 154 D HN 0.776 nan 8.370 nan 0.000 0.468 155 S N 3.513 119.278 115.700 0.108 0.000 2.447 155 S HA -0.108 4.364 4.470 0.004 0.000 0.233 155 S C 2.119 176.673 174.600 -0.076 0.000 1.006 155 S CA 0.274 58.529 58.200 0.092 0.000 0.957 155 S CB -0.219 63.134 63.200 0.254 0.000 0.773 155 S HN 0.624 nan 8.310 nan 0.000 0.507 156 I N 2.184 122.602 120.570 -0.253 0.000 2.179 156 I HA -0.159 4.013 4.170 0.004 0.000 0.242 156 I C 3.078 179.013 176.117 -0.302 0.000 1.088 156 I CA 1.256 62.369 61.300 -0.312 0.000 1.357 156 I CB -0.674 37.099 38.000 -0.378 0.000 1.051 156 I HN 0.433 nan 8.210 nan 0.000 0.409 157 A N 0.641 123.331 122.820 -0.217 0.000 1.972 157 A HA -0.138 4.184 4.320 0.004 0.000 0.219 157 A C 2.508 179.692 177.584 -0.668 0.000 1.169 157 A CA 1.791 53.697 52.037 -0.218 0.000 0.635 157 A CB -0.698 18.370 19.000 0.114 0.000 0.810 157 A HN 0.448 nan 8.150 nan 0.000 0.446 158 A N -0.433 121.860 122.820 -0.879 0.000 1.855 158 A HA 0.024 4.347 4.320 0.004 0.000 0.215 158 A C 2.012 179.091 177.584 -0.842 0.000 1.191 158 A CA 1.469 52.602 52.037 -1.505 0.000 0.613 158 A CB -0.458 18.146 19.000 -0.659 0.000 0.829 158 A HN 0.372 nan 8.150 nan 0.000 0.442 159 L N -0.293 120.688 121.223 -0.404 0.000 2.141 159 L HA -0.092 4.250 4.340 0.004 0.000 0.209 159 L C 2.280 179.023 176.870 -0.212 0.000 1.094 159 L CA 1.667 56.400 54.840 -0.179 0.000 0.763 159 L CB -1.165 40.886 42.059 -0.013 0.000 0.908 159 L HN 0.461 nan 8.230 nan 0.000 0.437 160 K N -0.168 119.983 120.400 -0.416 0.000 2.063 160 K HA -0.155 4.168 4.320 0.004 0.000 0.208 160 K C 2.146 178.586 176.600 -0.267 0.000 1.048 160 K CA 1.510 57.512 56.287 -0.475 0.000 0.928 160 K CB -0.021 32.110 32.500 -0.615 0.000 0.713 160 K HN 0.269 nan 8.250 nan 0.000 0.442 161 A N 1.162 123.766 122.820 -0.361 0.000 1.872 161 A HA -0.089 4.233 4.320 0.004 0.000 0.214 161 A C 2.103 179.588 177.584 -0.165 0.000 1.187 161 A CA 1.062 52.941 52.037 -0.263 0.000 0.614 161 A CB -0.533 18.209 19.000 -0.431 0.000 0.826 161 A HN 0.136 nan 8.150 nan 0.000 0.442 162 L N -0.962 120.138 121.223 -0.206 0.000 2.046 162 L HA -0.175 4.167 4.340 0.004 0.000 0.208 162 L C 2.644 179.574 176.870 0.100 0.000 1.077 162 L CA 1.865 56.679 54.840 -0.042 0.000 0.747 162 L CB -0.412 41.651 42.059 0.007 0.000 0.896 162 L HN 0.550 nan 8.230 nan 0.000 0.432 163 E N -0.371 119.918 120.200 0.148 0.000 2.158 163 E HA -0.191 4.161 4.350 0.004 0.000 0.191 163 E C 2.202 178.888 176.600 0.143 0.000 0.982 163 E CA 0.574 57.107 56.400 0.222 0.000 0.823 163 E CB 0.170 29.981 29.700 0.185 0.000 0.766 163 E HN 0.465 nan 8.360 nan 0.000 0.468 164 Q N 0.044 119.896 119.800 0.086 0.000 2.297 164 Q HA -0.001 4.341 4.340 0.004 0.000 0.204 164 Q C 0.759 176.794 176.000 0.059 0.000 0.962 164 Q CA 0.556 56.401 55.803 0.069 0.000 0.879 164 Q CB 0.203 28.968 28.738 0.045 0.000 0.947 164 Q HN 0.184 nan 8.270 nan 0.000 0.462 165 A N 0.371 123.222 122.820 0.052 0.000 2.250 165 A HA 0.398 4.720 4.320 0.004 0.000 0.283 165 A C 0.136 177.747 177.584 0.046 0.000 1.206 165 A CA -0.217 51.845 52.037 0.042 0.000 0.840 165 A CB 0.962 19.978 19.000 0.027 0.000 1.220 165 A HN 0.130 nan 8.150 nan 0.000 0.505 176 S N 0.831 116.373 115.700 -0.263 0.000 2.737 176 S HA -0.029 4.443 4.470 0.004 0.000 0.315 176 S C -0.661 173.738 174.600 -0.336 0.000 1.236 176 S CA 0.381 58.457 58.200 -0.206 0.000 1.093 176 S CB -0.253 62.868 63.200 -0.133 0.000 0.832 176 S HN 0.356 nan 8.310 nan 0.000 0.507 177 Y N 3.670 123.961 120.300 -0.015 0.000 2.839 177 Y HA 0.297 4.849 4.550 0.003 0.000 0.361 177 Y C 0.999 176.960 175.900 0.102 0.000 1.008 177 Y CA -0.503 57.602 58.100 0.009 0.000 1.534 177 Y CB 0.031 38.483 38.460 -0.013 0.000 1.395 177 Y HN 0.465 nan 8.280 nan 0.000 0.534 178 S N 0.429 116.216 115.700 0.145 0.000 2.632 178 S HA 0.056 4.528 4.470 0.004 0.000 0.267 178 S C 1.236 175.854 174.600 0.031 0.000 1.276 178 S CA -0.640 57.644 58.200 0.140 0.000 0.998 178 S CB 1.178 64.390 63.200 0.020 0.000 0.953 178 S HN 0.472 nan 8.310 nan 0.000 0.547 179 L N 2.318 123.413 121.223 -0.214 0.000 2.017 179 L HA 0.045 4.387 4.340 0.004 0.000 0.208 179 L C 2.216 178.954 176.870 -0.220 0.000 1.073 179 L CA 2.297 56.819 54.840 -0.529 0.000 0.745 179 L CB -1.459 40.274 42.059 -0.542 0.000 0.894 179 L HN 0.835 nan 8.230 nan 0.000 0.432 180 G N -2.002 106.716 108.800 -0.136 0.000 2.422 180 G HA2 -0.181 3.781 3.960 0.004 0.000 0.218 180 G HA3 -0.181 3.781 3.960 0.004 0.000 0.218 180 G C 1.535 176.405 174.900 -0.051 0.000 1.140 180 G CA 0.790 45.847 45.100 -0.070 0.000 0.775 180 G HN 0.482 nan 8.290 nan 0.000 0.545 181 S N 0.394 116.045 115.700 -0.083 0.000 2.387 181 S HA 0.026 4.498 4.470 0.004 0.000 0.226 181 S C 2.230 176.716 174.600 -0.191 0.000 1.026 181 S CA 0.555 58.680 58.200 -0.124 0.000 0.972 181 S CB -0.121 63.006 63.200 -0.121 0.000 0.814 181 S HN 0.370 nan 8.310 nan 0.000 0.477 182 I N 0.063 120.539 120.570 -0.158 0.000 2.202 182 I HA -0.171 4.001 4.170 0.004 0.000 0.242 182 I C 2.267 178.217 176.117 -0.279 0.000 1.091 182 I CA 1.293 62.462 61.300 -0.218 0.000 1.368 182 I CB -0.353 37.582 38.000 -0.108 0.000 1.058 182 I HN 0.259 nan 8.210 nan 0.000 0.410 183 Y N 1.998 122.145 120.300 -0.256 0.000 2.165 183 Y HA -0.331 4.221 4.550 0.003 0.000 0.286 183 Y C 2.862 178.615 175.900 -0.245 0.000 1.155 183 Y CA 2.294 60.288 58.100 -0.176 0.000 1.164 183 Y CB -0.560 37.848 38.460 -0.086 0.000 0.978 183 Y HN 0.292 nan 8.280 nan 0.000 0.513 184 T N -1.863 112.552 114.554 -0.231 0.000 2.867 184 T HA -0.107 4.245 4.350 0.004 0.000 0.268 184 T C 1.990 176.167 174.700 -0.872 0.000 1.057 184 T CA 1.168 63.043 62.100 -0.375 0.000 1.136 184 T CB -0.353 68.418 68.868 -0.161 0.000 0.874 184 T HN 0.311 nan 8.240 nan 0.000 0.466 185 R N 0.562 120.542 120.500 -0.867 0.000 2.066 185 R HA 0.120 4.462 4.340 0.004 0.000 0.232 185 R C 2.526 178.021 176.300 -1.341 0.000 1.131 185 R CA 1.328 56.731 56.100 -1.162 0.000 0.955 185 R CB -0.534 29.344 30.300 -0.703 0.000 0.851 185 R HN 0.418 nan 8.270 nan 0.000 0.432 186 L N -1.369 119.161 121.223 -1.155 0.000 2.044 186 L HA -0.130 4.212 4.340 0.004 0.000 0.205 186 L C 1.467 177.618 176.870 -1.198 0.000 1.075 186 L CA 1.401 55.450 54.840 -1.318 0.000 0.747 186 L CB -0.190 40.816 42.059 -1.755 0.000 0.903 186 L HN 0.226 nan 8.230 nan 0.000 0.435 187 Y N -4.063 115.822 120.300 -0.691 0.000 2.453 187 Y HA 0.095 4.648 4.550 0.005 0.000 0.247 187 Y C -0.107 175.671 175.900 -0.205 0.000 1.124 187 Y CA -0.943 56.910 58.100 -0.412 0.000 1.243 187 Y CB 0.209 38.357 38.460 -0.519 0.000 1.213 187 Y HN 0.009 nan 8.280 nan 0.000 0.523 188 W N 1.958 123.165 121.300 -0.155 0.000 4.949 188 W HA -0.214 4.448 4.660 0.002 0.000 0.380 188 W C -0.495 175.993 176.519 -0.051 0.000 1.446 188 W CA 0.190 57.480 57.345 -0.091 0.000 0.869 188 W CB -2.227 27.200 29.460 -0.055 0.000 2.591 188 W HN 0.153 nan 8.180 nan 0.000 1.398 189 Q N 0.004 119.825 119.800 0.035 0.000 2.456 189 Q HA 0.781 5.124 4.340 0.004 0.000 0.283 189 Q C -0.093 176.043 176.000 0.227 0.000 1.084 189 Q CA -0.763 55.113 55.803 0.122 0.000 0.801 189 Q CB 2.148 30.961 28.738 0.124 0.000 1.434 189 Q HN 0.130 nan 8.270 nan 0.000 0.419 190 A N 1.900 124.849 122.820 0.215 0.000 2.388 190 A HA 0.529 4.851 4.320 0.004 0.000 0.257 190 A C -2.271 175.433 177.584 0.200 0.000 1.095 190 A CA -1.093 51.055 52.037 0.186 0.000 0.791 190 A CB -0.361 18.692 19.000 0.089 0.000 1.029 190 A HN 0.344 nan 8.150 nan 0.000 0.489 191 P HA 0.166 nan 4.420 nan 0.000 0.268 191 P C -0.270 176.925 177.300 -0.174 0.000 1.204 191 P CA 0.310 63.212 63.100 -0.330 0.000 0.768 191 P CB 0.364 31.846 31.700 -0.364 0.000 0.842 192 T N 2.785 117.222 114.554 -0.195 0.000 2.794 192 T HA 0.130 4.482 4.350 0.004 0.000 0.296 192 T C -0.340 174.292 174.700 -0.113 0.000 0.949 192 T CA -0.183 61.853 62.100 -0.107 0.000 1.101 192 T CB -0.406 68.413 68.868 -0.081 0.000 0.905 192 T HN 0.453 nan 8.240 nan 0.000 0.516 193 D N 2.186 122.541 120.400 -0.075 0.000 3.278 193 D HA -0.131 4.511 4.640 0.004 0.000 0.233 193 D C -0.001 176.251 176.300 -0.080 0.000 1.149 193 D CA 0.485 54.447 54.000 -0.064 0.000 0.957 193 D CB -1.121 39.647 40.800 -0.055 0.000 0.913 193 D HN 0.476 nan 8.370 nan 0.000 0.409 194 S N 0.027 115.681 115.700 -0.076 0.000 2.614 194 S HA 0.582 5.054 4.470 0.004 0.000 0.265 194 S C 1.144 175.711 174.600 -0.055 0.000 1.303 194 S CA -0.185 57.968 58.200 -0.078 0.000 1.000 194 S CB 1.569 64.725 63.200 -0.073 0.000 0.935 194 S HN 1.192 nan 8.310 nan 0.000 0.551 195 A N 0.525 123.313 122.820 -0.052 0.000 2.739 195 A HA -0.090 4.232 4.320 0.004 0.000 0.296 195 A C 0.446 178.016 177.584 -0.023 0.000 1.488 195 A CA 0.767 52.784 52.037 -0.034 0.000 0.746 195 A CB -2.431 16.552 19.000 -0.028 0.000 1.047 195 A HN 1.301 nan 8.150 nan 0.000 0.477 196 T N -4.368 110.170 114.554 -0.026 0.000 3.032 196 T HA 0.809 5.162 4.350 0.004 0.000 0.312 196 T C 0.992 175.685 174.700 -0.012 0.000 1.078 196 T CA 0.174 62.264 62.100 -0.016 0.000 1.028 196 T CB 1.452 70.306 68.868 -0.022 0.000 1.091 196 T HN 1.819 nan 8.240 nan 0.000 0.457 197 A N 1.822 124.644 122.820 0.004 0.000 1.903 197 A HA -0.196 4.126 4.320 0.004 0.000 0.219 197 A C 2.115 179.703 177.584 0.006 0.000 1.191 197 A CA 2.368 54.414 52.037 0.015 0.000 0.638 197 A CB -0.924 18.089 19.000 0.022 0.000 0.823 197 A HN 0.999 nan 8.150 nan 0.000 0.451 198 E N -1.089 119.108 120.200 -0.005 0.000 2.046 198 E HA -0.055 4.297 4.350 0.004 0.000 0.190 198 E C 2.151 178.732 176.600 -0.031 0.000 0.982 198 E CA 0.826 57.220 56.400 -0.010 0.000 0.800 198 E CB -0.434 29.259 29.700 -0.011 0.000 0.756 198 E HN 0.519 nan 8.360 nan 0.000 0.449 199 G N 0.698 109.472 108.800 -0.044 0.000 2.442 199 G HA2 -0.272 3.690 3.960 0.004 0.000 0.219 199 G HA3 -0.272 3.690 3.960 0.004 0.000 0.219 199 G C 1.068 175.906 174.900 -0.103 0.000 1.141 199 G CA 1.166 46.221 45.100 -0.075 0.000 0.763 199 G HN 0.245 nan 8.290 nan 0.000 0.554 200 D N -0.156 120.198 120.400 -0.077 0.000 2.183 200 D HA -0.019 4.623 4.640 0.004 0.000 0.203 200 D C 2.712 178.973 176.300 -0.065 0.000 0.969 200 D CA 0.259 54.208 54.000 -0.085 0.000 0.842 200 D CB -0.212 40.558 40.800 -0.051 0.000 0.957 200 D HN 0.198 nan 8.370 nan 0.000 0.484 201 V N 0.764 120.663 119.914 -0.026 0.000 2.358 201 V HA -0.179 3.943 4.120 0.004 0.000 0.246 201 V C 2.475 178.525 176.094 -0.075 0.000 1.047 201 V CA 1.102 63.406 62.300 0.006 0.000 1.035 201 V CB -0.374 31.483 31.823 0.057 0.000 0.658 201 V HN 0.197 nan 8.190 nan 0.000 0.452 202 L N -0.473 120.695 121.223 -0.093 0.000 2.093 202 L HA -0.155 4.187 4.340 0.004 0.000 0.208 202 L C 2.591 179.357 176.870 -0.174 0.000 1.085 202 L CA 1.794 56.556 54.840 -0.130 0.000 0.755 202 L CB -0.910 41.087 42.059 -0.104 0.000 0.904 202 L HN 0.333 nan 8.230 nan 0.000 0.435 203 T N 0.127 114.559 114.554 -0.202 0.000 2.777 203 T HA -0.177 4.175 4.350 0.004 0.000 0.266 203 T C 1.817 176.424 174.700 -0.154 0.000 1.040 203 T CA 1.244 63.180 62.100 -0.273 0.000 1.141 203 T CB -0.216 68.433 68.868 -0.366 0.000 0.868 203 T HN 0.119 nan 8.240 nan 0.000 0.444 204 L N 1.272 122.416 121.223 -0.132 0.000 2.046 204 L HA 0.055 4.397 4.340 0.004 0.000 0.208 204 L C 2.127 178.896 176.870 -0.167 0.000 1.077 204 L CA 1.422 56.220 54.840 -0.069 0.000 0.747 204 L CB -0.938 41.144 42.059 0.039 0.000 0.896 204 L HN 0.171 nan 8.230 nan 0.000 0.432 205 L N -0.896 120.088 121.223 -0.398 0.000 2.012 205 L HA -0.179 4.163 4.340 0.004 0.000 0.210 205 L C 2.479 179.201 176.870 -0.246 0.000 1.073 205 L CA 2.172 56.611 54.840 -0.668 0.000 0.748 205 L CB -1.071 40.603 42.059 -0.642 0.000 0.891 205 L HN 0.321 nan 8.230 nan 0.000 0.431 206 S N -0.184 115.452 115.700 -0.106 0.000 2.370 206 S HA -0.172 4.300 4.470 0.004 0.000 0.226 206 S C 2.002 176.734 174.600 0.219 0.000 1.033 206 S CA 1.835 60.053 58.200 0.031 0.000 1.011 206 S CB -0.517 62.720 63.200 0.063 0.000 0.852 206 S HN 0.508 nan 8.310 nan 0.000 0.457 207 I N 1.023 121.725 120.570 0.220 0.000 2.226 207 I HA -0.234 3.939 4.170 0.004 0.000 0.245 207 I C 2.136 178.403 176.117 0.250 0.000 1.100 207 I CA 0.897 62.337 61.300 0.234 0.000 1.374 207 I CB -0.448 37.631 38.000 0.130 0.000 1.057 207 I HN 0.365 nan 8.210 nan 0.000 0.413 208 C N -0.041 119.370 119.300 0.186 0.000 2.448 208 C HA -0.095 4.367 4.460 0.004 0.000 0.280 208 C C 2.497 177.624 174.990 0.229 0.000 1.398 208 C CA 0.355 59.513 59.018 0.233 0.000 1.774 208 C CB -1.135 26.787 27.740 0.303 0.000 1.888 208 C HN 0.509 nan 8.230 nan 0.000 0.519 209 Q N -1.026 118.891 119.800 0.194 0.000 2.482 209 Q HA -0.124 4.218 4.340 0.004 0.000 0.209 209 Q C 1.719 177.880 176.000 0.268 0.000 0.961 209 Q CA 0.378 56.291 55.803 0.184 0.000 0.945 209 Q CB -0.047 28.759 28.738 0.114 0.000 1.012 209 Q HN 0.839 nan 8.270 nan 0.000 0.515 210 W N 1.934 123.316 121.300 0.136 0.000 2.332 210 W HA -0.144 4.518 4.660 0.002 0.000 0.321 210 W C 0.148 176.704 176.519 0.061 0.000 1.219 210 W CA 1.290 58.702 57.345 0.111 0.000 1.277 210 W CB 0.320 29.798 29.460 0.030 0.000 1.161 210 W HN -0.292 nan 8.180 nan 0.000 0.476 211 K N 0.198 120.548 120.400 -0.082 0.000 2.646 211 K HA 0.132 4.454 4.320 0.004 0.000 0.210 211 K C -1.994 174.585 176.600 -0.035 0.000 1.020 211 K CA -1.430 54.717 56.287 -0.232 0.000 1.040 211 K CB 2.245 34.448 32.500 -0.494 0.000 1.253 211 K HN -0.086 nan 8.250 nan 0.000 0.532 212 P HA -0.222 nan 4.420 nan 0.000 0.215 212 P C 1.212 178.546 177.300 0.056 0.000 1.157 212 P CA 1.167 64.311 63.100 0.074 0.000 0.856 212 P CB 0.283 32.032 31.700 0.082 0.000 0.786 213 Q N 0.439 120.254 119.800 0.026 0.000 2.224 213 Q HA -0.079 4.264 4.340 0.004 0.000 0.203 213 Q C 1.977 177.994 176.000 0.028 0.000 0.970 213 Q CA 2.020 57.838 55.803 0.025 0.000 0.865 213 Q CB -1.265 27.481 28.738 0.013 0.000 0.922 213 Q HN 0.147 nan 8.270 nan 0.000 0.445 214 A N 2.030 124.856 122.820 0.010 0.000 1.897 214 A HA -0.036 4.287 4.320 0.004 0.000 0.215 214 A C 2.180 179.815 177.584 0.085 0.000 1.181 214 A CA 1.033 53.084 52.037 0.024 0.000 0.620 214 A CB -0.596 18.378 19.000 -0.043 0.000 0.821 214 A HN 0.401 nan 8.150 nan 0.000 0.443 215 L N -0.078 121.196 121.223 0.084 0.000 2.017 215 L HA -0.113 4.229 4.340 0.004 0.000 0.208 215 L C 2.293 179.277 176.870 0.190 0.000 1.073 215 L CA 1.842 56.769 54.840 0.145 0.000 0.745 215 L CB -0.973 41.175 42.059 0.148 0.000 0.894 215 L HN 0.434 nan 8.230 nan 0.000 0.432 216 L N -0.077 121.216 121.223 0.118 0.000 1.990 216 L HA -0.316 4.026 4.340 0.004 0.000 0.213 216 L C 2.798 179.693 176.870 0.043 0.000 1.072 216 L CA 1.997 56.873 54.840 0.060 0.000 0.755 216 L CB -0.522 41.544 42.059 0.011 0.000 0.889 216 L HN 0.431 nan 8.230 nan 0.000 0.432 217 Q N -1.124 118.716 119.800 0.066 0.000 2.167 217 Q HA -0.259 4.083 4.340 0.004 0.000 0.202 217 Q C 2.099 178.165 176.000 0.111 0.000 0.970 217 Q CA 1.687 57.520 55.803 0.051 0.000 0.855 217 Q CB -0.173 28.604 28.738 0.065 0.000 0.911 217 Q HN 0.546 nan 8.270 nan 0.000 0.438 218 W N -0.478 120.839 121.300 0.027 0.000 2.409 218 W HA -0.130 4.532 4.660 0.003 0.000 0.299 218 W C 1.707 178.294 176.519 0.113 0.000 1.203 218 W CA 1.163 58.562 57.345 0.091 0.000 1.298 218 W CB -0.071 29.418 29.460 0.048 0.000 1.127 218 W HN -0.087 nan 8.180 nan 0.000 0.528 219 V N 1.075 121.165 119.914 0.294 0.000 2.343 219 V HA -0.337 3.785 4.120 0.004 0.000 0.247 219 V C 1.850 177.869 176.094 -0.125 0.000 1.051 219 V CA 2.393 64.761 62.300 0.115 0.000 1.036 219 V CB -1.063 30.838 31.823 0.130 0.000 0.654 219 V HN 0.040 nan 8.190 nan 0.000 0.451 220 D N 0.163 120.470 120.400 -0.155 0.000 2.133 220 D HA -0.184 4.458 4.640 0.004 0.000 0.195 220 D C 2.198 178.336 176.300 -0.270 0.000 0.997 220 D CA 1.572 55.423 54.000 -0.248 0.000 0.840 220 D CB -0.171 40.479 40.800 -0.250 0.000 0.947 220 D HN 0.585 nan 8.370 nan 0.000 0.452 221 E N -1.394 118.632 120.200 -0.289 0.000 2.385 221 E HA -0.014 4.338 4.350 0.004 0.000 0.194 221 E C 0.786 176.989 176.600 -0.662 0.000 1.013 221 E CA 0.479 56.634 56.400 -0.409 0.000 0.866 221 E CB 0.202 29.669 29.700 -0.387 0.000 0.832 221 E HN 0.444 nan 8.360 nan 0.000 0.500 222 H N -0.807 117.913 119.070 -0.583 0.000 2.923 222 H HA 0.358 4.916 4.556 0.003 0.000 0.268 222 H C -0.260 174.864 175.328 -0.340 0.000 1.148 222 H CA -0.098 55.588 56.048 -0.604 0.000 1.146 222 H CB 0.968 29.965 29.762 -1.274 0.000 1.607 222 H HN 0.011 nan 8.280 nan 0.000 0.566 223 A N 1.968 124.677 122.820 -0.185 0.000 2.409 223 A HA 0.492 4.814 4.320 0.004 0.000 0.262 223 A C 0.422 178.024 177.584 0.029 0.000 1.113 223 A CA -0.407 51.582 52.037 -0.080 0.000 0.790 223 A CB 0.071 18.950 19.000 -0.201 0.000 1.046 223 A HN 0.581 nan 8.150 nan 0.000 0.496 224 R N 1.753 122.350 120.500 0.162 0.000 2.854 224 R HA 0.723 5.065 4.340 0.004 0.000 0.271 224 R C -3.271 173.171 176.300 0.238 0.000 0.994 224 R CA -2.153 54.075 56.100 0.213 0.000 0.945 224 R CB 0.972 31.311 30.300 0.067 0.000 1.194 224 R HN 0.312 nan 8.270 nan 0.000 0.476 225 P HA 0.004 nan 4.420 nan 0.000 0.268 225 P C -0.362 176.866 177.300 -0.120 0.000 1.205 225 P CA -0.267 62.688 63.100 -0.241 0.000 0.771 225 P CB 0.270 31.799 31.700 -0.284 0.000 0.858 226 F N 2.676 122.472 119.950 -0.257 0.000 2.293 226 F HA -0.193 4.336 4.527 0.004 0.000 0.300 226 F C 2.036 177.743 175.800 -0.154 0.000 1.086 226 F CA 1.950 59.814 58.000 -0.226 0.000 1.375 226 F CB -0.369 38.498 39.000 -0.223 0.000 1.045 226 F HN 0.261 nan 8.300 nan 0.000 0.516 227 S N -1.204 114.453 115.700 -0.073 0.000 2.442 227 S HA -0.204 4.268 4.470 0.004 0.000 0.236 227 S C 1.973 176.474 174.600 -0.165 0.000 1.007 227 S CA 1.261 59.397 58.200 -0.106 0.000 0.965 227 S CB -1.519 61.647 63.200 -0.058 0.000 0.773 227 S HN 0.585 nan 8.310 nan 0.000 0.504 228 T N -0.135 114.317 114.554 -0.170 0.000 3.023 228 T HA 0.129 4.481 4.350 0.004 0.000 0.266 228 T C 0.677 175.272 174.700 -0.175 0.000 1.093 228 T CA 0.159 62.176 62.100 -0.139 0.000 1.129 228 T CB -0.792 68.019 68.868 -0.095 0.000 0.899 228 T HN 0.196 nan 8.240 nan 0.000 0.491 229 V N 3.013 122.748 119.914 -0.299 0.000 2.425 229 V HA 0.152 4.274 4.120 0.004 0.000 0.276 229 V C 0.539 176.471 176.094 -0.270 0.000 1.017 229 V CA -0.436 61.676 62.300 -0.313 0.000 1.062 229 V CB -0.216 31.278 31.823 -0.549 0.000 0.997 229 V HN 0.445 nan 8.190 nan 0.000 0.476 230 K N 7.522 127.830 120.400 -0.154 0.000 2.355 230 K HA 0.267 4.589 4.320 0.004 0.000 0.270 230 K C -2.130 174.395 176.600 -0.126 0.000 1.003 230 K CA -1.125 55.090 56.287 -0.119 0.000 0.957 230 K CB 0.390 32.848 32.500 -0.070 0.000 0.939 230 K HN 0.456 nan 8.250 nan 0.000 0.482 231 P HA -0.001 nan 4.420 nan 0.000 0.274 231 P C 0.121 177.350 177.300 -0.120 0.000 1.256 231 P CA -0.244 62.767 63.100 -0.148 0.000 0.795 231 P CB 0.697 32.296 31.700 -0.168 0.000 1.038 232 M N 0.341 119.839 119.600 -0.171 0.000 2.236 232 M HA -0.029 4.453 4.480 0.004 0.000 0.266 232 M C -0.117 176.233 176.300 0.084 0.000 1.070 232 M CA 1.626 56.894 55.300 -0.053 0.000 1.137 232 M CB 0.028 32.601 32.600 -0.044 0.000 1.378 232 M HN 0.448 nan 8.290 nan 0.000 0.426 233 Y N -3.133 117.137 120.300 -0.051 0.000 2.764 233 Y HA 0.661 5.213 4.550 0.003 0.000 0.331 233 Y C -0.244 175.633 175.900 -0.038 0.000 1.280 233 Y CA -1.068 57.009 58.100 -0.039 0.000 1.065 233 Y CB 0.093 38.531 38.460 -0.036 0.000 1.319 233 Y HN 0.224 nan 8.280 nan 0.000 0.453 234 G N 0.000 108.904 108.800 0.173 0.000 5.446 234 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 234 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 234 G CA 0.000 45.149 45.100 0.081 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925