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 1tht_1_A DATA FIRST_RESID 4 DATA SEQUENCE QCKTIAHVLR VNNGQELHVW ETPPKENVPF KNNTILIASG FARRMDHFAG DATA SEQUENCE LAEYLSTNGF HVFRYDSLHH VXXXXXXXXE FTMTTGKNSL CTVYHWLQTK DATA SEQUENCE GTQNIGLIAA SLSARVAYEV ISDLELSFLI TAVGVVNLRD TLEKALGFDY DATA SEQUENCE LSLPIDELPN DLDFEGHKLG SEVFVRDCFE HHWDTLDSTL DKVANTSVPL DATA SEQUENCE IAFTANNDDW VKQEEVYDML AHIRTGHCKL YSLLGSSHDL GENLVVLRNF DATA SEQUENCE YQSVTKAAIA MDGGSLEIDV DFIEPDFEQL TIATVNERRL KAEIENRTPE DATA SEQUENCE MA 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 4 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 4 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 5 C N 0.686 119.981 119.300 -0.009 0.000 2.596 5 C HA 0.683 5.141 4.460 -0.004 0.000 0.414 5 C C 1.521 176.512 174.990 0.002 0.000 1.396 5 C CA 0.081 59.095 59.018 -0.008 0.000 1.698 5 C CB -1.261 26.473 27.740 -0.011 0.000 2.572 5 C HN 1.691 nan 8.230 nan 0.000 0.604 6 K N 2.202 122.602 120.400 -0.000 0.000 2.620 6 K HA 0.277 4.595 4.320 -0.004 0.000 0.234 6 K C 0.452 177.065 176.600 0.021 0.000 1.194 6 K CA 1.004 57.295 56.287 0.007 0.000 1.186 6 K CB -1.021 31.477 32.500 -0.004 0.000 1.270 6 K HN 0.979 nan 8.250 nan 0.000 0.235 7 T N 0.849 115.428 114.554 0.042 0.000 2.845 7 T HA 0.631 4.979 4.350 -0.004 0.000 0.288 7 T C -0.137 174.619 174.700 0.094 0.000 0.980 7 T CA -0.524 61.625 62.100 0.081 0.000 1.071 7 T CB 0.003 68.927 68.868 0.094 0.000 0.941 7 T HN 0.404 nan 8.240 nan 0.000 0.487 8 I N 3.626 124.262 120.570 0.109 0.000 2.460 8 I HA 0.585 4.753 4.170 -0.004 0.000 0.298 8 I C 0.371 176.498 176.117 0.016 0.000 0.989 8 I CA -1.204 60.109 61.300 0.022 0.000 1.173 8 I CB 1.775 39.764 38.000 -0.019 0.000 1.338 8 I HN 0.682 nan 8.210 nan 0.000 0.456 9 A N 4.992 127.777 122.820 -0.057 0.000 2.290 9 A HA 0.671 4.989 4.320 -0.004 0.000 0.310 9 A C -1.023 176.381 177.584 -0.300 0.000 1.202 9 A CA -0.240 51.753 52.037 -0.074 0.000 0.837 9 A CB 0.060 19.092 19.000 0.053 0.000 1.139 9 A HN 0.794 nan 8.150 nan 0.000 0.509 10 H N -0.013 118.957 119.070 -0.167 0.000 2.637 10 H HA 0.552 5.105 4.556 -0.004 0.000 0.363 10 H C -0.943 174.255 175.328 -0.216 0.000 1.131 10 H CA -0.608 55.368 56.048 -0.120 0.000 1.183 10 H CB 1.982 31.681 29.762 -0.105 0.000 1.637 10 H HN 0.373 nan 8.280 nan 0.000 0.531 11 V N 4.629 124.532 119.914 -0.019 0.000 2.357 11 V HA 0.257 4.375 4.120 -0.004 0.000 0.284 11 V C -0.444 175.574 176.094 -0.126 0.000 1.018 11 V CA -0.602 61.679 62.300 -0.031 0.000 0.841 11 V CB 0.991 32.828 31.823 0.023 0.000 0.991 11 V HN 0.525 nan 8.190 nan 0.000 0.437 12 L N 5.204 126.287 121.223 -0.233 0.000 2.307 12 L HA 0.751 5.089 4.340 -0.004 0.000 0.284 12 L C 0.468 177.210 176.870 -0.214 0.000 1.023 12 L CA -0.572 54.077 54.840 -0.318 0.000 0.810 12 L CB 1.451 43.205 42.059 -0.508 0.000 1.231 12 L HN 0.737 nan 8.230 nan 0.000 0.423 13 R N 3.272 123.674 120.500 -0.163 0.000 2.310 13 R HA 0.707 5.045 4.340 -0.004 0.000 0.316 13 R C -0.415 175.813 176.300 -0.121 0.000 1.004 13 R CA -0.243 55.774 56.100 -0.137 0.000 0.900 13 R CB 0.505 30.751 30.300 -0.091 0.000 1.152 13 R HN 0.618 nan 8.270 nan 0.000 0.513 14 V N 2.301 122.132 119.914 -0.138 0.000 2.614 14 V HA 0.202 4.320 4.120 -0.004 0.000 0.291 14 V C 1.310 177.350 176.094 -0.089 0.000 1.049 14 V CA -0.020 62.220 62.300 -0.101 0.000 1.038 14 V CB 1.073 32.836 31.823 -0.101 0.000 0.980 14 V HN 1.010 nan 8.190 nan 0.000 0.481 15 N N 3.203 121.872 118.700 -0.052 0.000 2.659 15 N HA -0.231 4.506 4.740 -0.004 0.000 0.199 15 N C 0.813 176.303 175.510 -0.033 0.000 1.116 15 N CA 1.967 54.996 53.050 -0.036 0.000 0.940 15 N CB -0.673 37.804 38.487 -0.017 0.000 0.962 15 N HN 0.972 nan 8.380 nan 0.000 0.451 16 N N -2.445 116.223 118.700 -0.053 0.000 2.203 16 N HA 0.221 4.958 4.740 -0.004 0.000 0.207 16 N C 0.827 176.312 175.510 -0.041 0.000 1.130 16 N CA 0.197 53.239 53.050 -0.014 0.000 0.861 16 N CB 0.332 38.833 38.487 0.024 0.000 1.005 16 N HN 0.190 nan 8.380 nan 0.000 0.507 17 G N -0.572 108.133 108.800 -0.158 0.000 2.141 17 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.195 17 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.195 17 G C -0.650 173.875 174.900 -0.625 0.000 1.012 17 G CA -0.312 44.645 45.100 -0.239 0.000 0.696 17 G HN 0.452 nan 8.290 nan 0.000 0.508 18 Q N -0.514 118.976 119.800 -0.517 0.000 2.306 18 Q HA 0.656 4.993 4.340 -0.004 0.000 0.265 18 Q C -0.378 175.390 176.000 -0.387 0.000 1.022 18 Q CA -0.648 54.840 55.803 -0.525 0.000 0.853 18 Q CB 1.961 30.459 28.738 -0.400 0.000 1.327 18 Q HN 0.408 nan 8.270 nan 0.000 0.449 19 E N 1.647 121.536 120.200 -0.519 0.000 2.277 19 E HA 0.655 5.003 4.350 -0.004 0.000 0.266 19 E C -1.970 174.340 176.600 -0.483 0.000 0.901 19 E CA -0.783 55.334 56.400 -0.471 0.000 0.782 19 E CB 1.571 30.976 29.700 -0.493 0.000 1.228 19 E HN 0.399 nan 8.360 nan 0.000 0.424 20 L N 2.411 123.454 121.223 -0.300 0.000 2.472 20 L HA 0.494 4.832 4.340 -0.004 0.000 0.260 20 L C -1.888 174.860 176.870 -0.204 0.000 0.963 20 L CA -0.264 54.445 54.840 -0.219 0.000 0.829 20 L CB 1.962 43.945 42.059 -0.126 0.000 1.348 20 L HN 0.745 nan 8.230 nan 0.000 0.408 21 H N 2.857 121.880 119.070 -0.078 0.000 2.472 21 H HA 0.791 5.344 4.556 -0.004 0.000 0.338 21 H C -1.041 173.953 175.328 -0.555 0.000 1.133 21 H CA -1.115 54.724 56.048 -0.348 0.000 1.216 21 H CB 2.025 31.588 29.762 -0.332 0.000 1.497 21 H HN 0.435 nan 8.280 nan 0.000 0.500 22 V N 2.540 122.083 119.914 -0.619 0.000 2.709 22 V HA 0.184 4.302 4.120 -0.004 0.000 0.308 22 V C -1.247 174.532 176.094 -0.524 0.000 1.062 22 V CA -1.024 61.023 62.300 -0.421 0.000 0.901 22 V CB 1.438 33.182 31.823 -0.132 0.000 1.003 22 V HN 0.753 nan 8.190 nan 0.000 0.425 23 W N 2.255 123.748 121.300 0.322 0.000 2.362 23 W HA 0.599 5.257 4.660 -0.004 0.000 0.316 23 W C 0.132 176.783 176.519 0.219 0.000 1.024 23 W CA -0.374 57.107 57.345 0.227 0.000 1.270 23 W CB 1.139 30.690 29.460 0.151 0.000 1.273 23 W HN 0.574 nan 8.180 nan 0.000 0.424 24 E N 2.435 122.821 120.200 0.310 0.000 2.174 24 E HA 0.408 4.756 4.350 -0.004 0.000 0.282 24 E C -0.703 175.918 176.600 0.035 0.000 0.992 24 E CA -0.161 56.237 56.400 -0.003 0.000 0.803 24 E CB 1.092 30.827 29.700 0.059 0.000 1.090 24 E HN 0.224 nan 8.360 nan 0.000 0.396 25 T N 6.824 121.387 114.554 0.014 0.000 2.815 25 T HA 0.360 4.708 4.350 -0.004 0.000 0.289 25 T C -2.560 172.160 174.700 0.033 0.000 1.000 25 T CA -1.468 60.662 62.100 0.049 0.000 0.958 25 T CB 1.559 70.474 68.868 0.079 0.000 0.944 25 T HN 0.385 nan 8.240 nan 0.000 0.442 26 P HA 0.296 nan 4.420 nan 0.000 0.272 26 P C -2.591 174.640 177.300 -0.115 0.000 1.230 26 P CA -1.538 61.393 63.100 -0.282 0.000 0.788 26 P CB -0.377 31.170 31.700 -0.256 0.000 0.949 27 P HA 0.161 nan 4.420 nan 0.000 0.272 27 P C -0.455 176.824 177.300 -0.035 0.000 1.230 27 P CA -0.054 63.027 63.100 -0.031 0.000 0.788 27 P CB 0.351 32.031 31.700 -0.034 0.000 0.949 28 K N 1.318 121.707 120.400 -0.019 0.000 2.258 28 K HA 0.066 4.384 4.320 -0.004 0.000 0.264 28 K C 1.454 178.041 176.600 -0.021 0.000 1.007 28 K CA 0.254 56.528 56.287 -0.021 0.000 0.941 28 K CB -0.185 32.304 32.500 -0.019 0.000 0.966 28 K HN 0.411 nan 8.250 nan 0.000 0.480 29 E N 0.973 121.161 120.200 -0.020 0.000 2.108 29 E HA -0.268 4.080 4.350 -0.004 0.000 0.203 29 E C -0.108 176.487 176.600 -0.009 0.000 1.022 29 E CA 1.679 58.071 56.400 -0.015 0.000 0.823 29 E CB -0.083 29.608 29.700 -0.015 0.000 0.744 29 E HN 0.427 nan 8.360 nan 0.000 0.456 30 N N -0.388 118.306 118.700 -0.011 0.000 2.642 30 N HA 0.112 4.850 4.740 -0.004 0.000 0.308 30 N C -1.360 174.144 175.510 -0.009 0.000 1.914 30 N CA -0.199 52.847 53.050 -0.007 0.000 0.893 30 N CB 1.447 39.929 38.487 -0.009 0.000 1.322 30 N HN -0.100 nan 8.380 nan 0.000 0.490 31 V N -1.642 118.266 119.914 -0.010 0.000 2.850 31 V HA 0.743 4.860 4.120 -0.004 0.000 0.315 31 V C -1.999 174.091 176.094 -0.006 0.000 1.064 31 V CA -2.109 60.180 62.300 -0.017 0.000 0.979 31 V CB 0.797 32.600 31.823 -0.033 0.000 1.039 31 V HN 0.031 nan 8.190 nan 0.000 0.452 32 P HA 0.212 nan 4.420 nan 0.000 0.269 32 P C -0.609 176.701 177.300 0.017 0.000 1.215 32 P CA -0.280 62.833 63.100 0.023 0.000 0.780 32 P CB 0.146 31.855 31.700 0.015 0.000 0.898 33 F N 2.635 122.546 119.950 -0.065 0.000 2.607 33 F HA 0.105 4.630 4.527 -0.004 0.000 0.374 33 F C 0.392 176.126 175.800 -0.110 0.000 1.104 33 F CA 0.513 58.473 58.000 -0.068 0.000 1.296 33 F CB 0.323 39.304 39.000 -0.032 0.000 1.085 33 F HN 0.027 nan 8.300 nan 0.000 0.584 34 K N 6.030 125.865 120.400 -0.941 0.000 2.413 34 K HA 0.121 4.438 4.320 -0.004 0.000 0.257 34 K C 0.517 176.453 176.600 -1.107 0.000 0.946 34 K CA -0.464 55.301 56.287 -0.869 0.000 0.823 34 K CB 1.399 33.329 32.500 -0.951 0.000 1.109 34 K HN 0.811 nan 8.250 nan 0.000 0.427 35 N N 1.962 120.308 118.700 -0.589 0.000 2.270 35 N HA -0.078 4.660 4.740 -0.004 0.000 0.181 35 N C -0.410 175.078 175.510 -0.037 0.000 1.016 35 N CA 0.615 53.519 53.050 -0.243 0.000 0.870 35 N CB 0.381 38.935 38.487 0.113 0.000 0.979 35 N HN 0.412 nan 8.380 nan 0.000 0.431 36 N N 0.781 119.543 118.700 0.104 0.000 2.438 36 N HA 0.103 4.841 4.740 -0.004 0.000 0.282 36 N C -0.933 174.709 175.510 0.220 0.000 1.037 36 N CA 0.087 53.245 53.050 0.179 0.000 0.942 36 N CB 1.766 40.426 38.487 0.287 0.000 1.136 36 N HN -0.038 nan 8.380 nan 0.000 0.481 37 T N 2.291 116.918 114.554 0.121 0.000 2.918 37 T HA 0.291 4.639 4.350 -0.004 0.000 0.302 37 T C 0.658 175.427 174.700 0.115 0.000 1.045 37 T CA -0.067 62.120 62.100 0.145 0.000 1.114 37 T CB 0.596 69.507 68.868 0.072 0.000 0.965 37 T HN 0.198 nan 8.240 nan 0.000 0.540 38 I N 3.362 124.024 120.570 0.154 0.000 2.412 38 I HA 0.394 4.562 4.170 -0.004 0.000 0.296 38 I C -0.164 176.045 176.117 0.152 0.000 0.987 38 I CA -0.581 60.763 61.300 0.074 0.000 1.180 38 I CB 1.635 39.632 38.000 -0.005 0.000 1.340 38 I HN 0.420 nan 8.210 nan 0.000 0.455 39 L N 6.930 128.224 121.223 0.118 0.000 2.329 39 L HA 0.580 4.917 4.340 -0.004 0.000 0.279 39 L C -0.702 176.298 176.870 0.216 0.000 1.014 39 L CA -0.594 54.377 54.840 0.218 0.000 0.814 39 L CB 2.075 44.235 42.059 0.168 0.000 1.257 39 L HN 0.424 nan 8.230 nan 0.000 0.424 40 I N 3.182 123.923 120.570 0.284 0.000 2.478 40 I HA 0.337 4.505 4.170 -0.004 0.000 0.287 40 I C 0.058 176.243 176.117 0.114 0.000 1.042 40 I CA -0.578 60.806 61.300 0.141 0.000 1.067 40 I CB 2.071 40.113 38.000 0.069 0.000 1.233 40 I HN 0.590 nan 8.210 nan 0.000 0.431 41 A N 4.129 126.945 122.820 -0.007 0.000 2.475 41 A HA 0.338 4.656 4.320 -0.004 0.000 0.293 41 A C 0.840 178.416 177.584 -0.014 0.000 1.252 41 A CA -0.021 51.833 52.037 -0.305 0.000 0.920 41 A CB -0.174 18.782 19.000 -0.072 0.000 1.125 41 A HN 0.811 nan 8.150 nan 0.000 0.528 42 S N 1.731 117.445 115.700 0.024 0.000 2.601 42 S HA 0.278 4.745 4.470 -0.004 0.000 0.244 42 S C 1.321 176.113 174.600 0.320 0.000 1.001 42 S CA 0.299 58.739 58.200 0.399 0.000 0.984 42 S CB 0.233 63.742 63.200 0.516 0.000 0.842 42 S HN 0.845 nan 8.310 nan 0.000 0.474 43 G N 1.627 110.538 108.800 0.185 0.000 2.453 43 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.215 43 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.215 43 G C 0.492 175.521 174.900 0.215 0.000 1.201 43 G CA 0.489 45.732 45.100 0.238 0.000 0.784 43 G HN 0.550 nan 8.290 nan 0.000 0.545 44 F N 1.729 121.604 119.950 -0.124 0.000 2.757 44 F HA 0.549 5.074 4.527 -0.003 0.000 0.292 44 F C 1.520 177.063 175.800 -0.428 0.000 1.204 44 F CA -0.487 57.265 58.000 -0.412 0.000 1.417 44 F CB 0.401 39.252 39.000 -0.249 0.000 1.001 44 F HN 0.188 nan 8.300 nan 0.000 0.508 45 A N -0.493 122.121 122.820 -0.343 0.000 2.827 45 A HA 0.495 4.813 4.320 -0.004 0.000 0.300 45 A C 2.005 179.088 177.584 -0.834 0.000 1.237 45 A CA 0.257 51.920 52.037 -0.622 0.000 0.964 45 A CB -0.717 17.741 19.000 -0.902 0.000 1.143 45 A HN 0.327 nan 8.150 nan 0.000 0.554 46 R N -0.115 119.962 120.500 -0.705 0.000 2.080 46 R HA -0.168 4.170 4.340 -0.004 0.000 0.236 46 R C 2.233 178.276 176.300 -0.427 0.000 1.137 46 R CA 2.348 58.103 56.100 -0.575 0.000 0.943 46 R CB -1.476 nan 30.300 nan 0.000 0.846 46 R HN 0.848 nan 8.270 nan 0.000 0.431 47 R N 0.330 120.612 120.500 -0.362 0.000 2.357 47 R HA 0.258 4.596 4.340 -0.004 0.000 0.202 47 R C 1.776 177.899 176.300 -0.295 0.000 1.047 47 R CA 1.475 57.409 56.100 -0.277 0.000 1.034 47 R CB -0.451 nan 30.300 nan 0.000 0.875 47 R HN 0.512 nan 8.270 nan 0.000 0.473 48 M N 0.043 119.398 119.600 -0.408 0.000 2.502 48 M HA 0.181 4.659 4.480 -0.004 0.000 0.351 48 M C -0.217 175.899 176.300 -0.306 0.000 1.118 48 M CA -0.311 54.757 55.300 -0.387 0.000 0.952 48 M CB 0.212 32.396 32.600 -0.693 0.000 1.424 48 M HN 0.382 nan 8.290 nan 0.000 0.529 49 D N 2.241 122.468 120.400 -0.288 0.000 2.737 49 D HA -0.256 4.382 4.640 -0.004 0.000 0.233 49 D C 0.100 176.334 176.300 -0.110 0.000 1.155 49 D CA 0.997 54.897 54.000 -0.166 0.000 0.667 49 D CB -1.080 39.691 40.800 -0.047 0.000 1.060 49 D HN 0.622 nan 8.370 nan 0.000 0.427 50 H N -1.685 117.248 119.070 -0.228 0.000 2.820 50 H HA -0.272 4.281 4.556 -0.004 0.000 0.295 50 H C 0.826 176.178 175.328 0.040 0.000 1.187 50 H CA 1.213 57.163 56.048 -0.163 0.000 1.144 50 H CB -1.792 27.892 29.762 -0.129 0.000 1.354 50 H HN 0.392 nan 8.280 nan 0.000 0.395 51 F N -2.900 117.124 119.950 0.124 0.000 3.084 51 F HA -0.316 4.208 4.527 -0.004 0.000 0.286 51 F C 1.915 177.778 175.800 0.106 0.000 0.855 51 F CA 0.842 58.943 58.000 0.168 0.000 1.091 51 F CB -1.895 37.216 39.000 0.186 0.000 1.177 51 F HN 0.478 nan 8.300 nan 0.000 0.542 52 A N 0.313 123.242 122.820 0.182 0.000 1.948 52 A HA -0.021 4.296 4.320 -0.004 0.000 0.220 52 A C 2.506 180.131 177.584 0.070 0.000 1.177 52 A CA 2.148 54.243 52.037 0.096 0.000 0.636 52 A CB -1.020 18.001 19.000 0.034 0.000 0.815 52 A HN 0.733 nan 8.150 nan 0.000 0.449 53 G N -1.133 107.708 108.800 0.069 0.000 2.511 53 G HA2 0.078 4.036 3.960 -0.004 0.000 0.217 53 G HA3 0.078 4.036 3.960 -0.004 0.000 0.217 53 G C 1.355 176.002 174.900 -0.422 0.000 1.133 53 G CA 0.909 45.960 45.100 -0.081 0.000 0.792 53 G HN 0.454 nan 8.290 nan 0.000 0.539 54 L N 1.141 122.132 121.223 -0.386 0.000 2.179 54 L HA 0.364 4.702 4.340 -0.004 0.000 0.208 54 L C 2.886 179.685 176.870 -0.118 0.000 1.096 54 L CA 1.709 56.298 54.840 -0.418 0.000 0.779 54 L CB -0.523 41.451 42.059 -0.140 0.000 0.922 54 L HN 0.172 nan 8.230 nan 0.000 0.443 55 A N -0.936 121.886 122.820 0.003 0.000 1.930 55 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 55 A C 2.174 179.793 177.584 0.057 0.000 1.175 55 A CA 1.412 53.484 52.037 0.058 0.000 0.627 55 A CB -0.493 18.570 19.000 0.104 0.000 0.815 55 A HN 0.453 nan 8.150 nan 0.000 0.443 56 E N -0.718 119.504 120.200 0.037 0.000 2.058 56 E HA -0.203 4.145 4.350 -0.004 0.000 0.194 56 E C 1.785 178.419 176.600 0.056 0.000 0.997 56 E CA 1.376 57.797 56.400 0.035 0.000 0.801 56 E CB -0.481 29.227 29.700 0.014 0.000 0.746 56 E HN 0.758 nan 8.360 nan 0.000 0.450 57 Y N 0.694 120.926 120.300 -0.114 0.000 2.207 57 Y HA -0.158 4.390 4.550 -0.004 0.000 0.287 57 Y C 2.389 178.308 175.900 0.032 0.000 1.156 57 Y CA 1.075 59.142 58.100 -0.056 0.000 1.182 57 Y CB -0.168 38.191 38.460 -0.168 0.000 0.979 57 Y HN 0.007 nan 8.280 nan 0.000 0.521 58 L N -1.324 120.007 121.223 0.180 0.000 2.127 58 L HA -0.146 4.192 4.340 -0.004 0.000 0.203 58 L C 2.463 179.513 176.870 0.300 0.000 1.080 58 L CA 1.300 56.282 54.840 0.237 0.000 0.768 58 L CB -0.693 41.416 42.059 0.082 0.000 0.924 58 L HN 0.158 nan 8.230 nan 0.000 0.444 59 S N -1.891 113.918 115.700 0.182 0.000 2.402 59 S HA -0.166 4.302 4.470 -0.004 0.000 0.229 59 S C 1.931 176.576 174.600 0.076 0.000 1.021 59 S CA 1.488 59.766 58.200 0.131 0.000 0.974 59 S CB -0.716 62.530 63.200 0.077 0.000 0.800 59 S HN 0.265 nan 8.310 nan 0.000 0.484 60 T N 2.456 117.043 114.554 0.056 0.000 2.881 60 T HA 0.026 4.374 4.350 -0.004 0.000 0.270 60 T C 1.230 175.950 174.700 0.034 0.000 1.068 60 T CA 0.969 63.077 62.100 0.013 0.000 1.131 60 T CB -0.467 68.378 68.868 -0.038 0.000 0.871 60 T HN 0.476 nan 8.240 nan 0.000 0.479 61 N N -0.018 118.744 118.700 0.104 0.000 2.276 61 N HA 0.193 4.930 4.740 -0.004 0.000 0.212 61 N C 1.148 176.629 175.510 -0.047 0.000 1.127 61 N CA 0.589 53.695 53.050 0.092 0.000 0.834 61 N CB 0.950 39.573 38.487 0.226 0.000 1.014 61 N HN 0.504 nan 8.380 nan 0.000 0.491 62 G N 0.549 109.310 108.800 -0.066 0.000 2.179 62 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.220 62 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.220 62 G C -0.192 174.535 174.900 -0.288 0.000 0.990 62 G CA -0.489 44.484 45.100 -0.212 0.000 0.646 62 G HN 0.212 nan 8.290 nan 0.000 0.517 63 F N 1.188 121.149 119.950 0.019 0.000 2.404 63 F HA 0.545 5.070 4.527 -0.004 0.000 0.339 63 F C 0.835 176.691 175.800 0.094 0.000 1.105 63 F CA -0.781 57.246 58.000 0.046 0.000 1.087 63 F CB 1.029 40.071 39.000 0.070 0.000 1.143 63 F HN 0.147 nan 8.300 nan 0.000 0.491 64 H N 2.806 121.991 119.070 0.193 0.000 2.723 64 H HA 0.519 5.073 4.556 -0.004 0.000 0.294 64 H C -1.113 174.284 175.328 0.115 0.000 1.079 64 H CA -0.608 55.496 56.048 0.094 0.000 1.411 64 H CB 0.694 30.506 29.762 0.083 0.000 1.439 64 H HN 0.395 nan 8.280 nan 0.000 0.474 65 V N 6.789 126.832 119.914 0.216 0.000 2.483 65 V HA 0.237 4.355 4.120 -0.004 0.000 0.295 65 V C -0.579 175.481 176.094 -0.056 0.000 1.035 65 V CA -0.566 61.807 62.300 0.121 0.000 0.896 65 V CB 1.229 33.134 31.823 0.136 0.000 0.986 65 V HN 0.582 nan 8.190 nan 0.000 0.447 66 F N 3.262 123.306 119.950 0.158 0.000 2.493 66 F HA 0.640 5.164 4.527 -0.004 0.000 0.329 66 F C 0.489 176.457 175.800 0.280 0.000 1.126 66 F CA -0.580 57.547 58.000 0.213 0.000 0.937 66 F CB 1.710 40.808 39.000 0.163 0.000 1.146 66 F HN 0.269 nan 8.300 nan 0.000 0.442 67 R N 2.612 123.413 120.500 0.501 0.000 2.532 67 R HA 0.573 4.910 4.340 -0.004 0.000 0.295 67 R C -1.457 175.165 176.300 0.536 0.000 0.968 67 R CA -0.968 55.436 56.100 0.508 0.000 0.916 67 R CB 1.888 32.521 30.300 0.555 0.000 1.124 67 R HN 0.688 nan 8.270 nan 0.000 0.463 68 Y N -0.725 119.762 120.300 0.312 0.000 2.581 68 Y HA 0.465 5.013 4.550 -0.004 0.000 0.345 68 Y C -0.638 175.421 175.900 0.265 0.000 1.036 68 Y CA -1.447 56.765 58.100 0.186 0.000 1.042 68 Y CB 0.964 39.477 38.460 0.088 0.000 1.289 68 Y HN 0.619 nan 8.280 nan 0.000 0.471 69 D N 0.769 121.309 120.400 0.234 0.000 2.540 69 D HA 0.548 5.186 4.640 -0.004 0.000 0.229 69 D C -0.756 175.671 176.300 0.212 0.000 1.258 69 D CA -0.482 53.629 54.000 0.185 0.000 1.158 69 D CB 0.043 40.999 40.800 0.261 0.000 1.178 69 D HN 0.476 nan 8.370 nan 0.000 0.541 70 S N -1.126 114.697 115.700 0.204 0.000 2.568 70 S HA 0.488 4.955 4.470 -0.004 0.000 0.302 70 S C -0.059 174.677 174.600 0.227 0.000 1.082 70 S CA -0.821 57.536 58.200 0.261 0.000 1.009 70 S CB 1.140 64.523 63.200 0.305 0.000 1.069 70 S HN 0.345 nan 8.310 nan 0.000 0.500 71 L N 4.311 125.643 121.223 0.182 0.000 2.485 71 L HA 0.236 4.574 4.340 -0.004 0.000 0.275 71 L C 0.504 177.439 176.870 0.108 0.000 1.207 71 L CA 0.406 55.279 54.840 0.055 0.000 0.855 71 L CB 0.018 42.091 42.059 0.023 0.000 1.114 71 L HN 0.769 nan 8.230 nan 0.000 0.485 72 H N 0.779 119.825 119.070 -0.040 0.000 2.990 72 H HA 0.208 4.762 4.556 -0.004 0.000 0.336 72 H C -1.118 174.202 175.328 -0.012 0.000 1.306 72 H CA -0.870 55.182 56.048 0.006 0.000 1.118 72 H CB 1.213 30.966 29.762 -0.014 0.000 1.856 72 H HN 0.552 nan 8.280 nan 0.000 0.538 73 H N 0.058 119.134 119.070 0.009 0.000 2.577 73 H HA 0.572 5.125 4.556 -0.004 0.000 0.306 73 H C -0.724 174.596 175.328 -0.014 0.000 1.109 73 H CA 0.074 56.099 56.048 -0.039 0.000 1.063 73 H CB -0.028 29.736 29.762 0.003 0.000 1.535 73 H HN 0.331 nan 8.280 nan 0.000 0.532 84 F N 2.043 122.067 119.950 0.124 0.000 2.602 84 F HA 0.472 4.997 4.527 -0.004 0.000 0.367 84 F C 1.068 177.009 175.800 0.235 0.000 1.126 84 F CA 1.412 59.519 58.000 0.178 0.000 1.321 84 F CB 0.892 40.046 39.000 0.256 0.000 1.094 84 F HN 0.782 nan 8.300 nan 0.000 0.594 85 T N 3.829 118.061 114.554 -0.537 0.000 2.901 85 T HA 0.315 4.663 4.350 -0.004 0.000 0.293 85 T C 0.707 174.644 174.700 -1.272 0.000 1.084 85 T CA -1.080 60.667 62.100 -0.588 0.000 1.008 85 T CB 1.469 70.113 68.868 -0.372 0.000 1.170 85 T HN 0.576 nan 8.240 nan 0.000 0.509 86 M N 0.648 119.527 119.600 -1.202 0.000 2.296 86 M HA -0.021 4.457 4.480 -0.004 0.000 0.265 86 M C 2.108 177.785 176.300 -1.039 0.000 1.064 86 M CA 1.263 55.733 55.300 -1.383 0.000 1.109 86 M CB -1.687 29.613 32.600 -2.165 0.000 1.396 86 M HN 0.808 nan 8.290 nan 0.000 0.430 87 T N 0.287 114.479 114.554 -0.604 0.000 2.904 87 T HA -0.077 4.271 4.350 -0.004 0.000 0.267 87 T C 1.807 176.405 174.700 -0.169 0.000 1.059 87 T CA 1.623 63.633 62.100 -0.150 0.000 1.137 87 T CB -0.154 68.613 68.868 -0.168 0.000 0.879 87 T HN 0.383 nan 8.240 nan 0.000 0.467 88 T N 1.101 115.492 114.554 -0.271 0.000 2.833 88 T HA -0.031 4.316 4.350 -0.004 0.000 0.269 88 T C 2.229 176.955 174.700 0.043 0.000 1.054 88 T CA 1.222 63.263 62.100 -0.099 0.000 1.135 88 T CB -0.673 68.149 68.868 -0.077 0.000 0.869 88 T HN 0.511 nan 8.240 nan 0.000 0.466 89 G N 1.589 110.395 108.800 0.011 0.000 2.421 89 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.216 89 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.216 89 G C 1.464 176.482 174.900 0.196 0.000 1.171 89 G CA 1.157 46.437 45.100 0.300 0.000 0.775 89 G HN 0.515 nan 8.290 nan 0.000 0.543 90 K N 0.598 121.062 120.400 0.107 0.000 2.057 90 K HA -0.063 4.255 4.320 -0.004 0.000 0.207 90 K C 2.165 178.830 176.600 0.109 0.000 1.049 90 K CA 1.555 57.936 56.287 0.157 0.000 0.931 90 K CB -0.379 32.281 32.500 0.267 0.000 0.714 90 K HN 0.415 nan 8.250 nan 0.000 0.440 91 N N -0.188 118.561 118.700 0.082 0.000 2.270 91 N HA -0.076 4.661 4.740 -0.004 0.000 0.181 91 N C 1.569 177.117 175.510 0.063 0.000 1.016 91 N CA 0.980 54.067 53.050 0.061 0.000 0.870 91 N CB 0.096 38.606 38.487 0.039 0.000 0.979 91 N HN 0.137 nan 8.380 nan 0.000 0.431 92 S N 1.271 117.040 115.700 0.115 0.000 2.345 92 S HA -0.104 4.364 4.470 -0.004 0.000 0.220 92 S C 1.903 176.505 174.600 0.003 0.000 1.031 92 S CA 0.677 58.955 58.200 0.130 0.000 0.996 92 S CB -0.360 63.032 63.200 0.320 0.000 0.882 92 S HN 0.240 nan 8.310 nan 0.000 0.445 93 L N 1.767 123.031 121.223 0.068 0.000 2.012 93 L HA -0.094 4.244 4.340 -0.004 0.000 0.210 93 L C 2.244 179.017 176.870 -0.161 0.000 1.073 93 L CA 1.655 56.410 54.840 -0.141 0.000 0.748 93 L CB -1.142 40.971 42.059 0.090 0.000 0.891 93 L HN 0.338 nan 8.230 nan 0.000 0.431 94 C N -0.731 118.525 119.300 -0.073 0.000 2.425 94 C HA -0.133 4.325 4.460 -0.004 0.000 0.277 94 C C 2.608 177.587 174.990 -0.018 0.000 1.280 94 C CA 1.338 60.311 59.018 -0.075 0.000 1.744 94 C CB -1.318 26.445 27.740 0.039 0.000 1.989 94 C HN 0.666 nan 8.230 nan 0.000 0.491 95 T N 1.057 115.607 114.554 -0.006 0.000 2.701 95 T HA -0.136 4.212 4.350 -0.004 0.000 0.263 95 T C 1.856 176.521 174.700 -0.058 0.000 1.040 95 T CA 1.852 63.953 62.100 0.002 0.000 1.147 95 T CB -0.350 68.491 68.868 -0.045 0.000 0.865 95 T HN 0.365 nan 8.240 nan 0.000 0.426 96 V N 0.492 120.287 119.914 -0.198 0.000 2.332 96 V HA -0.194 3.924 4.120 -0.004 0.000 0.248 96 V C 2.041 178.072 176.094 -0.105 0.000 1.055 96 V CA 1.687 63.855 62.300 -0.219 0.000 1.038 96 V CB -0.899 30.635 31.823 -0.482 0.000 0.651 96 V HN 0.484 nan 8.190 nan 0.000 0.450 97 Y N 0.531 120.652 120.300 -0.299 0.000 2.145 97 Y HA -0.243 4.305 4.550 -0.003 0.000 0.286 97 Y C 2.768 178.489 175.900 -0.299 0.000 1.145 97 Y CA 2.103 60.006 58.100 -0.328 0.000 1.148 97 Y CB -0.273 37.934 38.460 -0.421 0.000 0.981 97 Y HN 0.306 nan 8.280 nan 0.000 0.507 98 H N -2.158 116.953 119.070 0.068 0.000 2.462 98 H HA -0.168 4.385 4.556 -0.004 0.000 0.292 98 H C 1.762 177.070 175.328 -0.033 0.000 1.049 98 H CA 1.273 57.319 56.048 -0.004 0.000 1.334 98 H CB -0.940 28.860 29.762 0.064 0.000 1.404 98 H HN 0.637 nan 8.280 nan 0.000 0.544 99 W N 1.646 122.872 121.300 -0.123 0.000 2.388 99 W HA -0.110 4.547 4.660 -0.004 0.000 0.294 99 W C 1.927 178.276 176.519 -0.283 0.000 1.212 99 W CA 0.889 58.125 57.345 -0.181 0.000 1.271 99 W CB -0.521 28.818 29.460 -0.203 0.000 1.126 99 W HN 0.023 nan 8.180 nan 0.000 0.535 100 L N 0.377 121.410 121.223 -0.315 0.000 2.093 100 L HA -0.241 4.097 4.340 -0.004 0.000 0.208 100 L C 2.689 179.271 176.870 -0.480 0.000 1.085 100 L CA 1.350 55.837 54.840 -0.589 0.000 0.755 100 L CB -0.925 40.789 42.059 -0.576 0.000 0.904 100 L HN 0.101 nan 8.230 nan 0.000 0.435 101 Q N -0.502 119.053 119.800 -0.408 0.000 2.124 101 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 101 Q C 2.123 177.996 176.000 -0.212 0.000 0.977 101 Q CA 2.110 57.732 55.803 -0.302 0.000 0.850 101 Q CB -0.169 28.419 28.738 -0.250 0.000 0.901 101 Q HN 0.637 nan 8.270 nan 0.000 0.429 102 T N -2.420 112.012 114.554 -0.203 0.000 3.067 102 T HA 0.066 4.414 4.350 -0.004 0.000 0.261 102 T C 1.809 176.366 174.700 -0.238 0.000 1.110 102 T CA 1.062 63.061 62.100 -0.168 0.000 1.113 102 T CB -0.033 68.775 68.868 -0.100 0.000 0.917 102 T HN 0.208 nan 8.240 nan 0.000 0.499 103 K N 1.008 121.176 120.400 -0.386 0.000 2.487 103 K HA 0.594 4.912 4.320 -0.004 0.000 0.192 103 K C 1.839 178.285 176.600 -0.255 0.000 1.027 103 K CA 0.614 56.665 56.287 -0.394 0.000 1.054 103 K CB -1.175 30.927 32.500 -0.664 0.000 0.824 103 K HN 0.922 nan 8.250 nan 0.000 0.510 104 G N -0.835 107.836 108.800 -0.215 0.000 2.213 104 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.226 104 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.226 104 G C 0.568 175.384 174.900 -0.140 0.000 0.992 104 G CA 0.160 45.176 45.100 -0.141 0.000 0.632 104 G HN 0.679 nan 8.290 nan 0.000 0.511 105 T N 1.578 116.012 114.554 -0.201 0.000 2.829 105 T HA 0.382 4.730 4.350 -0.004 0.000 0.293 105 T C 1.240 175.840 174.700 -0.166 0.000 0.970 105 T CA 0.756 62.751 62.100 -0.176 0.000 1.168 105 T CB 1.466 70.180 68.868 -0.258 0.000 0.911 105 T HN 0.444 nan 8.240 nan 0.000 0.535 106 Q N 2.045 121.792 119.800 -0.089 0.000 2.394 106 Q HA 0.101 4.439 4.340 -0.004 0.000 0.218 106 Q C -0.055 175.919 176.000 -0.043 0.000 0.907 106 Q CA 0.369 56.132 55.803 -0.066 0.000 0.919 106 Q CB 0.358 29.084 28.738 -0.020 0.000 1.051 106 Q HN 0.564 nan 8.270 nan 0.000 0.538 107 N N 0.803 119.492 118.700 -0.019 0.000 2.476 107 N HA 0.407 5.144 4.740 -0.004 0.000 0.257 107 N C -1.334 174.150 175.510 -0.044 0.000 0.970 107 N CA -0.035 53.014 53.050 -0.002 0.000 0.938 107 N CB 1.492 40.010 38.487 0.053 0.000 1.144 107 N HN 0.013 nan 8.380 nan 0.000 0.500 108 I N 0.749 121.264 120.570 -0.092 0.000 2.498 108 I HA 0.583 4.751 4.170 -0.004 0.000 0.290 108 I C 0.532 176.441 176.117 -0.346 0.000 1.032 108 I CA -0.939 60.275 61.300 -0.144 0.000 1.073 108 I CB 2.186 40.137 38.000 -0.082 0.000 1.251 108 I HN 0.430 nan 8.210 nan 0.000 0.426 109 G N 5.769 114.233 108.800 -0.561 0.000 2.454 109 G HA2 0.754 4.711 3.960 -0.004 0.000 0.329 109 G HA3 0.754 4.711 3.960 -0.004 0.000 0.329 109 G C -1.430 173.224 174.900 -0.410 0.000 1.177 109 G CA -0.557 43.853 45.100 -1.150 0.000 0.951 109 G HN 0.467 nan 8.290 nan 0.000 0.485 110 L N 0.745 121.837 121.223 -0.218 0.000 2.408 110 L HA 0.658 4.996 4.340 -0.004 0.000 0.268 110 L C -1.122 175.777 176.870 0.048 0.000 0.986 110 L CA -0.931 53.895 54.840 -0.023 0.000 0.820 110 L CB 2.087 44.143 42.059 -0.005 0.000 1.303 110 L HN 0.391 nan 8.230 nan 0.000 0.411 111 I N 3.448 124.044 120.570 0.043 0.000 2.509 111 I HA 0.718 4.886 4.170 -0.004 0.000 0.293 111 I C -0.411 175.696 176.117 -0.016 0.000 1.020 111 I CA -0.381 60.931 61.300 0.019 0.000 1.088 111 I CB 2.063 40.035 38.000 -0.045 0.000 1.267 111 I HN 0.659 nan 8.210 nan 0.000 0.430 112 A N 4.429 127.240 122.820 -0.015 0.000 2.520 112 A HA 0.949 5.267 4.320 -0.004 0.000 0.298 112 A C -1.378 176.203 177.584 -0.006 0.000 1.051 112 A CA -0.497 51.524 52.037 -0.027 0.000 0.690 112 A CB 1.772 20.753 19.000 -0.032 0.000 1.281 112 A HN 0.812 nan 8.150 nan 0.000 0.402 113 A N 0.709 123.546 122.820 0.027 0.000 2.423 113 A HA 0.934 5.251 4.320 -0.004 0.000 0.304 113 A C 0.713 178.344 177.584 0.077 0.000 1.104 113 A CA 0.425 52.493 52.037 0.051 0.000 0.757 113 A CB 0.960 19.993 19.000 0.055 0.000 1.313 113 A HN 2.700 nan 8.150 nan 0.000 0.423 114 S N -0.999 114.747 115.700 0.077 0.000 4.112 114 S HA -0.277 4.190 4.470 -0.004 0.000 0.602 114 S C 1.357 176.062 174.600 0.175 0.000 1.939 114 S CA 1.855 60.177 58.200 0.203 0.000 4.230 114 S CB -1.493 61.855 63.200 0.247 0.000 0.245 114 S HN 1.748 nan 8.310 nan 0.000 0.530 115 L N 2.124 123.427 121.223 0.133 0.000 2.131 115 L HA 0.080 4.418 4.340 -0.004 0.000 0.210 115 L C 2.576 179.414 176.870 -0.053 0.000 1.092 115 L CA 2.646 57.469 54.840 -0.029 0.000 0.759 115 L CB -0.976 40.924 42.059 -0.266 0.000 0.903 115 L HN 0.553 nan 8.230 nan 0.000 0.435 116 S N -0.842 114.842 115.700 -0.027 0.000 2.428 116 S HA -0.051 4.417 4.470 -0.004 0.000 0.230 116 S C 2.078 176.658 174.600 -0.034 0.000 1.014 116 S CA 0.795 58.997 58.200 0.004 0.000 0.957 116 S CB -0.301 62.927 63.200 0.047 0.000 0.784 116 S HN 0.553 nan 8.310 nan 0.000 0.499 117 A N 1.777 124.550 122.820 -0.078 0.000 2.015 117 A HA -0.035 4.283 4.320 -0.004 0.000 0.219 117 A C 2.063 179.418 177.584 -0.380 0.000 1.163 117 A CA 1.335 53.204 52.037 -0.280 0.000 0.646 117 A CB -0.387 18.479 19.000 -0.224 0.000 0.806 117 A HN 0.298 nan 8.150 nan 0.000 0.448 118 R N -0.029 120.434 120.500 -0.061 0.000 2.092 118 R HA -0.030 4.308 4.340 -0.004 0.000 0.231 118 R C 1.759 178.186 176.300 0.212 0.000 1.119 118 R CA 1.878 58.065 56.100 0.146 0.000 0.970 118 R CB -1.155 29.251 30.300 0.176 0.000 0.864 118 R HN 0.245 nan 8.270 nan 0.000 0.440 119 V N 0.831 120.821 119.914 0.125 0.000 2.343 119 V HA -0.203 3.914 4.120 -0.004 0.000 0.247 119 V C 2.328 178.515 176.094 0.155 0.000 1.051 119 V CA 1.921 64.344 62.300 0.206 0.000 1.036 119 V CB -0.905 30.975 31.823 0.094 0.000 0.654 119 V HN 0.503 nan 8.190 nan 0.000 0.451 120 A N -0.867 121.957 122.820 0.008 0.000 1.873 120 A HA -0.202 4.116 4.320 -0.004 0.000 0.215 120 A C 2.050 179.637 177.584 0.005 0.000 1.186 120 A CA 1.713 53.727 52.037 -0.039 0.000 0.616 120 A CB -0.802 18.112 19.000 -0.144 0.000 0.823 120 A HN 0.543 nan 8.150 nan 0.000 0.442 121 Y N 0.063 120.416 120.300 0.089 0.000 2.384 121 Y HA -0.140 4.408 4.550 -0.003 0.000 0.289 121 Y C 2.302 178.231 175.900 0.049 0.000 1.152 121 Y CA 1.333 59.471 58.100 0.062 0.000 1.258 121 Y CB -0.668 37.831 38.460 0.065 0.000 0.979 121 Y HN 0.484 nan 8.280 nan 0.000 0.549 122 E N 0.302 120.632 120.200 0.216 0.000 2.152 122 E HA -0.086 4.262 4.350 -0.004 0.000 0.192 122 E C 1.597 178.222 176.600 0.041 0.000 0.983 122 E CA 1.243 57.705 56.400 0.104 0.000 0.818 122 E CB -0.056 29.732 29.700 0.146 0.000 0.758 122 E HN 0.255 nan 8.360 nan 0.000 0.467 123 V N -0.969 118.975 119.914 0.050 0.000 3.319 123 V HA 0.207 4.324 4.120 -0.004 0.000 0.317 123 V C 1.537 177.618 176.094 -0.021 0.000 1.411 123 V CA 0.143 62.439 62.300 -0.006 0.000 1.112 123 V CB -0.672 31.130 31.823 -0.036 0.000 1.031 123 V HN 0.303 nan 8.190 nan 0.000 0.448 124 I N -1.704 118.881 120.570 0.024 0.000 3.001 124 I HA 0.068 4.236 4.170 -0.004 0.000 0.268 124 I C 2.023 178.146 176.117 0.011 0.000 1.267 124 I CA 1.054 62.366 61.300 0.020 0.000 1.472 124 I CB -0.449 37.596 38.000 0.075 0.000 1.089 124 I HN 0.170 nan 8.210 nan 0.000 0.468 125 S N 0.796 116.502 115.700 0.009 0.000 2.575 125 S HA 0.006 4.473 4.470 -0.004 0.000 0.215 125 S C 0.903 175.498 174.600 -0.008 0.000 0.966 125 S CA 0.459 58.662 58.200 0.005 0.000 0.911 125 S CB -0.060 63.143 63.200 0.005 0.000 0.780 125 S HN 0.547 nan 8.310 nan 0.000 0.514 126 D N 0.200 120.584 120.400 -0.026 0.000 2.455 126 D HA 0.237 4.875 4.640 -0.004 0.000 0.228 126 D C 0.302 176.564 176.300 -0.063 0.000 1.070 126 D CA 0.052 54.033 54.000 -0.032 0.000 0.881 126 D CB 0.207 40.987 40.800 -0.033 0.000 1.087 126 D HN 0.265 nan 8.370 nan 0.000 0.498 127 L N 1.083 122.234 121.223 -0.119 0.000 2.343 127 L HA 0.332 4.670 4.340 -0.004 0.000 0.275 127 L C 0.319 177.124 176.870 -0.108 0.000 1.056 127 L CA -0.612 54.092 54.840 -0.226 0.000 0.804 127 L CB 1.711 43.499 42.059 -0.451 0.000 1.203 127 L HN -0.145 nan 8.230 nan 0.000 0.440 128 E N 3.158 123.333 120.200 -0.041 0.000 1.924 128 E HA 0.372 4.720 4.350 -0.004 0.000 0.261 128 E C -1.231 175.430 176.600 0.102 0.000 1.088 128 E CA -0.156 56.288 56.400 0.074 0.000 0.909 128 E CB 0.238 30.026 29.700 0.147 0.000 1.112 128 E HN 0.371 nan 8.360 nan 0.000 0.425 129 L N 2.396 123.633 121.223 0.023 0.000 2.342 129 L HA 0.340 4.678 4.340 -0.004 0.000 0.271 129 L C 1.001 177.853 176.870 -0.031 0.000 1.008 129 L CA -0.641 54.190 54.840 -0.015 0.000 0.818 129 L CB 2.077 44.095 42.059 -0.068 0.000 1.296 129 L HN 0.399 nan 8.230 nan 0.000 0.427 130 S N 1.630 117.260 115.700 -0.116 0.000 2.436 130 S HA 0.145 4.613 4.470 -0.004 0.000 0.228 130 S C -0.240 174.429 174.600 0.116 0.000 1.014 130 S CA 0.682 58.877 58.200 -0.009 0.000 0.950 130 S CB -0.043 63.164 63.200 0.011 0.000 0.784 130 S HN 0.520 nan 8.310 nan 0.000 0.504 131 F N -1.340 118.627 119.950 0.029 0.000 2.799 131 F HA 0.695 5.220 4.527 -0.004 0.000 0.316 131 F C -1.829 173.976 175.800 0.007 0.000 1.155 131 F CA -1.755 56.246 58.000 0.002 0.000 0.916 131 F CB 0.864 39.862 39.000 -0.003 0.000 1.294 131 F HN -0.151 nan 8.300 nan 0.000 0.447 132 L N 2.471 123.858 121.223 0.272 0.000 2.410 132 L HA 0.815 5.152 4.340 -0.004 0.000 0.270 132 L C -1.698 175.292 176.870 0.200 0.000 0.983 132 L CA -0.778 54.169 54.840 0.179 0.000 0.822 132 L CB 1.797 43.920 42.059 0.105 0.000 1.285 132 L HN 0.692 nan 8.230 nan 0.000 0.409 133 I N 3.862 124.542 120.570 0.183 0.000 2.433 133 I HA 0.596 4.764 4.170 -0.004 0.000 0.292 133 I C -0.226 175.964 176.117 0.121 0.000 1.001 133 I CA -0.276 61.105 61.300 0.135 0.000 1.119 133 I CB 2.231 40.322 38.000 0.152 0.000 1.289 133 I HN 0.772 nan 8.210 nan 0.000 0.438 134 T N 2.539 117.170 114.554 0.128 0.000 2.908 134 T HA 0.891 5.239 4.350 -0.004 0.000 0.290 134 T C -0.646 174.196 174.700 0.236 0.000 1.034 134 T CA -0.887 61.291 62.100 0.129 0.000 1.010 134 T CB 2.088 71.000 68.868 0.074 0.000 1.068 134 T HN 0.635 nan 8.240 nan 0.000 0.481 135 A N 2.502 125.448 122.820 0.209 0.000 2.355 135 A HA 0.734 5.052 4.320 -0.004 0.000 0.317 135 A C 0.866 178.489 177.584 0.066 0.000 1.094 135 A CA -0.456 51.713 52.037 0.220 0.000 0.764 135 A CB 0.820 19.951 19.000 0.220 0.000 1.230 135 A HN 2.413 nan 8.150 nan 0.000 0.448 136 V N -0.060 119.885 119.914 0.051 0.000 5.404 136 V HA -0.196 3.922 4.120 -0.004 0.000 0.249 136 V C 0.533 176.709 176.094 0.136 0.000 0.682 136 V CA 0.737 63.046 62.300 0.015 0.000 0.608 136 V CB -2.292 29.351 31.823 -0.299 0.000 0.311 136 V HN 1.949 nan 8.190 nan 0.000 0.680 137 G N 0.820 109.729 108.800 0.182 0.000 2.390 137 G HA2 0.584 4.542 3.960 -0.004 0.000 0.270 137 G HA3 0.584 4.542 3.960 -0.004 0.000 0.270 137 G C 0.040 175.119 174.900 0.300 0.000 1.211 137 G CA -0.106 45.125 45.100 0.218 0.000 0.842 137 G HN 2.110 nan 8.290 nan 0.000 0.519 138 V N 2.295 122.377 119.914 0.280 0.000 2.530 138 V HA 0.421 4.539 4.120 -0.004 0.000 0.282 138 V C 0.973 177.237 176.094 0.282 0.000 1.048 138 V CA 0.142 62.596 62.300 0.257 0.000 0.997 138 V CB 1.032 32.971 31.823 0.194 0.000 0.987 138 V HN 0.861 nan 8.190 nan 0.000 0.477 139 V N 0.964 121.001 119.914 0.205 0.000 3.523 139 V HA 0.401 4.519 4.120 -0.004 0.000 0.255 139 V C 0.864 177.016 176.094 0.096 0.000 1.226 139 V CA 0.779 63.163 62.300 0.140 0.000 1.092 139 V CB -0.388 31.453 31.823 0.030 0.000 0.817 139 V HN 0.853 nan 8.190 nan 0.000 0.458 140 N N 0.752 119.505 118.700 0.087 0.000 2.746 140 N HA 0.387 5.125 4.740 -0.004 0.000 0.250 140 N C 0.446 175.984 175.510 0.047 0.000 1.146 140 N CA -0.291 52.792 53.050 0.056 0.000 0.828 140 N CB 1.235 39.745 38.487 0.040 0.000 1.158 140 N HN 0.273 nan 8.380 nan 0.000 0.519 141 L N 1.764 123.015 121.223 0.046 0.000 1.990 141 L HA -0.168 4.170 4.340 -0.004 0.000 0.213 141 L C 2.450 179.299 176.870 -0.034 0.000 1.072 141 L CA 1.422 56.264 54.840 0.002 0.000 0.755 141 L CB -0.025 42.033 42.059 -0.002 0.000 0.889 141 L HN 0.538 nan 8.230 nan 0.000 0.432 142 R N 0.120 120.603 120.500 -0.028 0.000 2.080 142 R HA -0.265 4.073 4.340 -0.004 0.000 0.236 142 R C 1.991 178.263 176.300 -0.046 0.000 1.137 142 R CA 2.412 58.486 56.100 -0.043 0.000 0.943 142 R CB -0.347 29.938 30.300 -0.024 0.000 0.846 142 R HN 0.376 nan 8.270 nan 0.000 0.431 143 D N -1.061 119.322 120.400 -0.027 0.000 2.104 143 D HA -0.142 4.496 4.640 -0.004 0.000 0.194 143 D C 1.513 177.786 176.300 -0.045 0.000 0.994 143 D CA 2.081 56.065 54.000 -0.027 0.000 0.830 143 D CB -0.043 40.759 40.800 0.003 0.000 0.959 143 D HN 0.222 nan 8.370 nan 0.000 0.452 144 T N -0.009 114.523 114.554 -0.036 0.000 2.708 144 T HA -0.111 4.237 4.350 -0.004 0.000 0.266 144 T C 2.002 176.584 174.700 -0.198 0.000 1.037 144 T CA 0.885 62.942 62.100 -0.072 0.000 1.146 144 T CB -0.352 68.522 68.868 0.010 0.000 0.865 144 T HN 0.157 nan 8.240 nan 0.000 0.435 145 L N 0.668 121.791 121.223 -0.166 0.000 2.131 145 L HA -0.106 4.231 4.340 -0.004 0.000 0.210 145 L C 2.764 179.565 176.870 -0.115 0.000 1.092 145 L CA 1.323 56.063 54.840 -0.166 0.000 0.759 145 L CB -0.464 41.522 42.059 -0.121 0.000 0.903 145 L HN 0.394 nan 8.230 nan 0.000 0.435 146 E N 0.647 120.781 120.200 -0.110 0.000 2.031 146 E HA -0.264 4.083 4.350 -0.004 0.000 0.193 146 E C 2.157 178.681 176.600 -0.127 0.000 0.994 146 E CA 1.398 57.734 56.400 -0.106 0.000 0.800 146 E CB 0.116 29.749 29.700 -0.113 0.000 0.752 146 E HN 0.365 nan 8.360 nan 0.000 0.447 147 K N -0.086 120.201 120.400 -0.188 0.000 2.097 147 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 147 K C 2.086 178.406 176.600 -0.466 0.000 1.049 147 K CA 1.128 57.274 56.287 -0.235 0.000 0.933 147 K CB -0.117 32.270 32.500 -0.188 0.000 0.717 147 K HN 0.152 nan 8.250 nan 0.000 0.442 148 A N 0.793 123.131 122.820 -0.802 0.000 1.929 148 A HA -0.063 4.255 4.320 -0.004 0.000 0.216 148 A C 1.853 179.267 177.584 -0.283 0.000 1.176 148 A CA 1.155 52.626 52.037 -0.944 0.000 0.628 148 A CB -0.269 18.113 19.000 -1.030 0.000 0.816 148 A HN 0.179 nan 8.150 nan 0.000 0.444 149 L N -2.073 119.095 121.223 -0.092 0.000 2.616 149 L HA 0.293 4.631 4.340 -0.004 0.000 0.229 149 L C 1.723 178.688 176.870 0.159 0.000 1.110 149 L CA 0.501 55.404 54.840 0.105 0.000 0.884 149 L CB -0.051 42.169 42.059 0.268 0.000 1.115 149 L HN 0.546 nan 8.230 nan 0.000 0.481 150 G N 0.937 109.779 108.800 0.071 0.000 2.234 150 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.260 150 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.260 150 G C -0.046 174.925 174.900 0.119 0.000 0.987 150 G CA 0.321 45.471 45.100 0.082 0.000 0.625 150 G HN 0.259 nan 8.290 nan 0.000 0.532 151 F N 0.666 120.545 119.950 -0.118 0.000 2.601 151 F HA 0.622 5.147 4.527 -0.003 0.000 0.309 151 F C -1.246 174.382 175.800 -0.286 0.000 1.089 151 F CA -1.661 56.158 58.000 -0.300 0.000 0.940 151 F CB 1.922 40.554 39.000 -0.613 0.000 1.273 151 F HN -0.073 nan 8.300 nan 0.000 0.450 152 D N 3.592 123.332 120.400 -1.101 0.000 2.508 152 D HA 0.086 4.724 4.640 -0.004 0.000 0.224 152 D C 0.481 176.192 176.300 -0.982 0.000 1.171 152 D CA 0.345 53.881 54.000 -0.773 0.000 1.006 152 D CB -0.233 40.239 40.800 -0.547 0.000 1.073 152 D HN 0.483 nan 8.370 nan 0.000 0.513 153 Y N 1.632 121.699 120.300 -0.389 0.000 2.421 153 Y HA -0.087 4.461 4.550 -0.004 0.000 0.292 153 Y C 1.923 177.816 175.900 -0.012 0.000 1.136 153 Y CA 0.322 58.384 58.100 -0.064 0.000 1.255 153 Y CB 0.036 38.559 38.460 0.106 0.000 0.991 153 Y HN 0.351 nan 8.280 nan 0.000 0.552 154 L N -0.343 120.935 121.223 0.091 0.000 2.456 154 L HA -0.147 4.190 4.340 -0.004 0.000 0.224 154 L C 2.317 179.303 176.870 0.194 0.000 1.148 154 L CA 1.531 56.469 54.840 0.163 0.000 0.825 154 L CB -0.862 41.234 42.059 0.062 0.000 0.937 154 L HN 0.241 nan 8.230 nan 0.000 0.450 155 S N -2.060 113.653 115.700 0.022 0.000 2.527 155 S HA 0.091 4.559 4.470 -0.004 0.000 0.222 155 S C 0.832 175.473 174.600 0.068 0.000 0.985 155 S CA -0.147 58.059 58.200 0.011 0.000 0.921 155 S CB -0.335 62.802 63.200 -0.104 0.000 0.772 155 S HN 0.239 nan 8.310 nan 0.000 0.529 156 L N 1.867 123.169 121.223 0.132 0.000 2.418 156 L HA 0.442 4.780 4.340 -0.004 0.000 0.265 156 L C -2.359 174.591 176.870 0.133 0.000 1.143 156 L CA -2.524 52.417 54.840 0.167 0.000 0.809 156 L CB 0.060 42.274 42.059 0.260 0.000 1.124 156 L HN -0.005 nan 8.230 nan 0.000 0.456 157 P HA 0.005 nan 4.420 nan 0.000 0.265 157 P C 0.734 178.094 177.300 0.101 0.000 1.193 157 P CA -0.069 63.075 63.100 0.073 0.000 0.765 157 P CB 0.612 32.344 31.700 0.053 0.000 0.823 158 I N 2.967 123.596 120.570 0.097 0.000 2.300 158 I HA -0.292 3.876 4.170 -0.004 0.000 0.252 158 I C 1.568 177.741 176.117 0.094 0.000 1.119 158 I CA 1.912 63.280 61.300 0.113 0.000 1.384 158 I CB -0.230 37.830 38.000 0.100 0.000 1.062 158 I HN 0.429 nan 8.210 nan 0.000 0.426 159 D N -0.533 119.910 120.400 0.073 0.000 2.355 159 D HA -0.147 4.491 4.640 -0.004 0.000 0.218 159 D C 1.281 177.621 176.300 0.066 0.000 1.004 159 D CA 0.563 54.599 54.000 0.060 0.000 0.880 159 D CB -0.352 40.474 40.800 0.044 0.000 0.911 159 D HN 0.514 nan 8.370 nan 0.000 0.528 160 E N -0.154 120.097 120.200 0.084 0.000 2.437 160 E HA 0.122 4.470 4.350 -0.004 0.000 0.195 160 E C -0.358 176.318 176.600 0.127 0.000 1.029 160 E CA -0.517 55.938 56.400 0.092 0.000 0.948 160 E CB 0.440 30.197 29.700 0.095 0.000 1.082 160 E HN 0.089 nan 8.360 nan 0.000 0.456 161 L N 2.586 123.884 121.223 0.126 0.000 2.326 161 L HA 0.244 4.582 4.340 -0.004 0.000 0.278 161 L C -1.938 174.989 176.870 0.096 0.000 1.092 161 L CA -2.375 52.555 54.840 0.149 0.000 0.810 161 L CB 0.294 42.431 42.059 0.130 0.000 1.153 161 L HN -0.043 nan 8.230 nan 0.000 0.439 162 P HA -0.042 nan 4.420 nan 0.000 0.266 162 P C 0.389 177.687 177.300 -0.003 0.000 1.186 162 P CA 0.038 63.156 63.100 0.029 0.000 0.767 162 P CB 0.629 32.330 31.700 0.002 0.000 0.820 163 N N 0.915 119.614 118.700 -0.002 0.000 2.104 163 N HA -0.164 4.574 4.740 -0.004 0.000 0.190 163 N C 0.153 175.651 175.510 -0.019 0.000 1.024 163 N CA 1.490 54.538 53.050 -0.003 0.000 0.853 163 N CB 0.127 38.615 38.487 0.000 0.000 1.008 163 N HN 0.678 nan 8.380 nan 0.000 0.424 164 D N -1.585 118.788 120.400 -0.046 0.000 2.583 164 D HA 0.453 5.091 4.640 -0.004 0.000 0.248 164 D C -0.980 175.249 176.300 -0.119 0.000 1.209 164 D CA -0.628 53.333 54.000 -0.065 0.000 0.848 164 D CB 1.072 41.848 40.800 -0.040 0.000 1.431 164 D HN -0.124 nan 8.370 nan 0.000 0.436 165 L N -0.334 120.803 121.223 -0.143 0.000 2.333 165 L HA 0.594 4.931 4.340 -0.004 0.000 0.269 165 L C -0.924 175.897 176.870 -0.083 0.000 1.010 165 L CA -1.004 53.727 54.840 -0.182 0.000 0.818 165 L CB 1.941 43.838 42.059 -0.270 0.000 1.306 165 L HN 0.475 nan 8.230 nan 0.000 0.430 166 D N 1.104 121.480 120.400 -0.039 0.000 2.464 166 D HA 0.303 4.940 4.640 -0.004 0.000 0.243 166 D C -1.408 174.927 176.300 0.058 0.000 1.104 166 D CA -0.152 53.851 54.000 0.004 0.000 0.883 166 D CB 0.663 41.456 40.800 -0.011 0.000 1.050 166 D HN 0.274 nan 8.370 nan 0.000 0.524 167 F N 3.625 123.554 119.950 -0.037 0.000 2.359 167 F HA 0.358 4.883 4.527 -0.003 0.000 0.370 167 F C -0.388 175.472 175.800 0.100 0.000 1.077 167 F CA -0.751 57.250 58.000 0.002 0.000 1.136 167 F CB 0.685 39.664 39.000 -0.036 0.000 1.387 167 F HN 0.063 nan 8.300 nan 0.000 0.468 168 E N 3.364 123.422 120.200 -0.238 0.000 2.289 168 E HA 0.504 4.851 4.350 -0.004 0.000 0.278 168 E C 0.581 177.060 176.600 -0.200 0.000 1.032 168 E CA 0.449 56.748 56.400 -0.169 0.000 0.854 168 E CB 1.510 31.134 29.700 -0.127 0.000 1.046 168 E HN 0.943 nan 8.360 nan 0.000 0.409 169 G N 3.419 112.106 108.800 -0.188 0.000 4.040 169 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.192 169 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.192 169 G C 0.167 174.530 174.900 -0.896 0.000 0.963 169 G CA -0.286 44.596 45.100 -0.364 0.000 0.886 169 G HN 0.495 nan 8.290 nan 0.000 0.333 170 H N -0.501 118.265 119.070 -0.507 0.000 3.318 170 H HA 0.653 5.207 4.556 -0.004 0.000 0.291 170 H C -0.999 174.220 175.328 -0.183 0.000 1.628 170 H CA -0.124 55.636 56.048 -0.480 0.000 1.202 170 H CB 1.114 30.350 29.762 -0.876 0.000 1.802 170 H HN 0.428 nan 8.280 nan 0.000 0.671 171 K N 0.965 121.370 120.400 0.008 0.000 2.385 171 K HA 0.681 4.999 4.320 -0.004 0.000 0.248 171 K C -1.598 175.010 176.600 0.013 0.000 0.955 171 K CA -0.564 55.728 56.287 0.008 0.000 0.816 171 K CB 1.541 34.029 32.500 -0.020 0.000 1.250 171 K HN 0.390 nan 8.250 nan 0.000 0.434 172 L N 2.225 123.435 121.223 -0.022 0.000 2.385 172 L HA 0.470 4.807 4.340 -0.004 0.000 0.273 172 L C 0.231 177.077 176.870 -0.039 0.000 0.990 172 L CA -1.236 53.576 54.840 -0.047 0.000 0.821 172 L CB 2.182 44.076 42.059 -0.274 0.000 1.279 172 L HN 0.911 nan 8.230 nan 0.000 0.412 173 G N 0.911 109.727 108.800 0.026 0.000 2.356 173 G HA2 0.221 4.179 3.960 -0.004 0.000 0.273 173 G HA3 0.221 4.179 3.960 -0.004 0.000 0.273 173 G C 0.737 175.670 174.900 0.053 0.000 1.213 173 G CA -0.254 44.867 45.100 0.035 0.000 0.955 173 G HN 0.753 nan 8.290 nan 0.000 0.454 174 S N 1.776 117.487 115.700 0.019 0.000 2.359 174 S HA -0.191 4.277 4.470 -0.004 0.000 0.224 174 S C 2.034 176.698 174.600 0.107 0.000 1.035 174 S CA 1.463 59.686 58.200 0.038 0.000 1.018 174 S CB -0.170 63.026 63.200 -0.006 0.000 0.876 174 S HN 0.827 nan 8.310 nan 0.000 0.448 175 E N 0.840 121.093 120.200 0.089 0.000 2.047 175 E HA -0.128 4.219 4.350 -0.004 0.000 0.191 175 E C 2.082 178.741 176.600 0.098 0.000 0.987 175 E CA 1.194 57.650 56.400 0.094 0.000 0.799 175 E CB -0.098 29.645 29.700 0.072 0.000 0.752 175 E HN 0.294 nan 8.360 nan 0.000 0.449 176 V N 0.915 120.887 119.914 0.096 0.000 2.255 176 V HA -0.253 3.865 4.120 -0.004 0.000 0.247 176 V C 2.209 178.354 176.094 0.084 0.000 1.051 176 V CA 2.151 64.501 62.300 0.084 0.000 1.018 176 V CB -0.670 31.205 31.823 0.086 0.000 0.641 176 V HN 0.348 nan 8.190 nan 0.000 0.445 177 F N 0.258 120.189 119.950 -0.032 0.000 2.146 177 F HA -0.147 4.378 4.527 -0.003 0.000 0.298 177 F C 2.178 177.920 175.800 -0.096 0.000 1.096 177 F CA 1.749 59.700 58.000 -0.082 0.000 1.275 177 F CB -0.130 38.832 39.000 -0.063 0.000 1.008 177 F HN -0.052 nan 8.300 nan 0.000 0.480 178 V N 0.762 120.737 119.914 0.101 0.000 2.453 178 V HA -0.214 3.903 4.120 -0.004 0.000 0.247 178 V C 2.510 178.576 176.094 -0.046 0.000 1.048 178 V CA 1.927 64.209 62.300 -0.030 0.000 1.049 178 V CB -0.742 31.147 31.823 0.111 0.000 0.672 178 V HN 0.291 nan 8.190 nan 0.000 0.457 179 R N 0.428 120.957 120.500 0.048 0.000 2.083 179 R HA -0.253 4.084 4.340 -0.004 0.000 0.237 179 R C 2.110 178.436 176.300 0.044 0.000 1.137 179 R CA 2.422 58.576 56.100 0.090 0.000 0.951 179 R CB -0.423 29.922 30.300 0.076 0.000 0.851 179 R HN 0.609 nan 8.270 nan 0.000 0.434 180 D N -0.521 119.860 120.400 -0.031 0.000 2.144 180 D HA -0.141 4.496 4.640 -0.004 0.000 0.200 180 D C 1.751 178.068 176.300 0.029 0.000 0.978 180 D CA 1.249 55.264 54.000 0.025 0.000 0.833 180 D CB -0.054 40.675 40.800 -0.118 0.000 0.961 180 D HN 0.288 nan 8.370 nan 0.000 0.470 181 C N -0.210 118.948 119.300 -0.237 0.000 2.398 181 C HA -0.148 4.309 4.460 -0.004 0.000 0.276 181 C C 2.378 177.279 174.990 -0.147 0.000 1.222 181 C CA 0.500 59.376 59.018 -0.237 0.000 1.746 181 C CB -1.354 26.024 27.740 -0.603 0.000 2.039 181 C HN 0.365 nan 8.230 nan 0.000 0.470 182 F N 0.692 120.601 119.950 -0.069 0.000 2.187 182 F HA -0.008 4.517 4.527 -0.004 0.000 0.295 182 F C 2.419 178.003 175.800 -0.360 0.000 1.091 182 F CA 1.238 59.137 58.000 -0.167 0.000 1.308 182 F CB -1.005 37.927 39.000 -0.113 0.000 1.030 182 F HN 0.300 nan 8.300 nan 0.000 0.487 183 E N -1.123 119.034 120.200 -0.071 0.000 2.153 183 E HA -0.167 4.181 4.350 -0.004 0.000 0.194 183 E C 1.046 177.374 176.600 -0.454 0.000 0.988 183 E CA 1.049 57.299 56.400 -0.250 0.000 0.811 183 E CB -0.107 29.520 29.700 -0.121 0.000 0.746 183 E HN 0.462 nan 8.360 nan 0.000 0.466 184 H N -0.734 118.276 119.070 -0.101 0.000 2.486 184 H HA 0.110 4.664 4.556 -0.004 0.000 0.284 184 H C -0.650 174.537 175.328 -0.235 0.000 1.103 184 H CA -0.091 55.899 56.048 -0.097 0.000 1.089 184 H CB 0.192 29.957 29.762 0.005 0.000 1.603 184 H HN 0.226 nan 8.280 nan 0.000 0.557 185 H N -1.155 117.866 119.070 -0.082 0.000 2.496 185 H HA -0.193 4.361 4.556 -0.003 0.000 0.323 185 H C -0.035 175.180 175.328 -0.188 0.000 1.054 185 H CA 0.531 56.522 56.048 -0.095 0.000 1.095 185 H CB -1.977 27.710 29.762 -0.124 0.000 1.595 185 H HN 0.542 nan 8.280 nan 0.000 0.388 186 W N 0.144 121.430 121.300 -0.024 0.000 3.114 186 W HA 0.047 4.705 4.660 -0.002 0.000 0.279 186 W C 1.785 178.254 176.519 -0.083 0.000 1.277 186 W CA 0.434 57.739 57.345 -0.067 0.000 1.630 186 W CB 0.370 29.728 29.460 -0.170 0.000 1.087 186 W HN 0.508 nan 8.180 nan 0.000 0.637 187 D N -0.157 120.304 120.400 0.100 0.000 2.234 187 D HA -0.059 4.579 4.640 -0.004 0.000 0.205 187 D C 0.964 177.289 176.300 0.041 0.000 0.962 187 D CA 1.113 55.121 54.000 0.013 0.000 0.855 187 D CB -0.869 39.875 40.800 -0.093 0.000 0.951 187 D HN 0.055 nan 8.370 nan 0.000 0.500 188 T N -2.188 112.403 114.554 0.062 0.000 2.952 188 T HA 0.362 4.709 4.350 -0.004 0.000 0.286 188 T C 1.044 175.763 174.700 0.031 0.000 1.024 188 T CA -0.928 61.200 62.100 0.046 0.000 1.029 188 T CB 2.024 70.921 68.868 0.048 0.000 1.094 188 T HN -0.083 nan 8.240 nan 0.000 0.515 189 L N 0.616 121.846 121.223 0.012 0.000 2.131 189 L HA -0.012 4.325 4.340 -0.004 0.000 0.210 189 L C 1.953 178.798 176.870 -0.043 0.000 1.092 189 L CA 1.855 56.686 54.840 -0.014 0.000 0.759 189 L CB -0.930 41.113 42.059 -0.026 0.000 0.903 189 L HN 0.723 nan 8.230 nan 0.000 0.435 190 D N -0.901 119.479 120.400 -0.033 0.000 2.144 190 D HA -0.162 4.476 4.640 -0.004 0.000 0.199 190 D C 2.167 178.441 176.300 -0.044 0.000 0.984 190 D CA 1.595 55.568 54.000 -0.046 0.000 0.834 190 D CB -0.006 40.779 40.800 -0.024 0.000 0.955 190 D HN 0.562 nan 8.370 nan 0.000 0.465 191 S N 0.451 116.136 115.700 -0.024 0.000 2.399 191 S HA -0.129 4.339 4.470 -0.004 0.000 0.231 191 S C 2.074 176.647 174.600 -0.043 0.000 1.022 191 S CA 1.211 59.386 58.200 -0.041 0.000 0.983 191 S CB -0.574 62.612 63.200 -0.022 0.000 0.803 191 S HN 0.133 nan 8.310 nan 0.000 0.480 192 T N 3.365 117.906 114.554 -0.021 0.000 2.698 192 T HA 0.166 4.513 4.350 -0.004 0.000 0.260 192 T C 1.778 176.435 174.700 -0.072 0.000 1.044 192 T CA 1.313 63.402 62.100 -0.018 0.000 1.149 192 T CB -0.576 68.281 68.868 -0.017 0.000 0.864 192 T HN 0.300 nan 8.240 nan 0.000 0.419 193 L N 1.216 122.370 121.223 -0.116 0.000 2.127 193 L HA -0.140 4.198 4.340 -0.004 0.000 0.211 193 L C 2.361 179.201 176.870 -0.050 0.000 1.089 193 L CA 1.122 55.875 54.840 -0.146 0.000 0.757 193 L CB -0.755 41.135 42.059 -0.282 0.000 0.899 193 L HN 0.193 nan 8.230 nan 0.000 0.434 194 D N -0.005 120.369 120.400 -0.043 0.000 2.178 194 D HA -0.130 4.508 4.640 -0.004 0.000 0.202 194 D C 2.232 178.517 176.300 -0.025 0.000 0.974 194 D CA 0.936 54.919 54.000 -0.028 0.000 0.841 194 D CB -0.002 40.767 40.800 -0.051 0.000 0.953 194 D HN 0.187 nan 8.370 nan 0.000 0.478 195 K N 0.488 120.870 120.400 -0.031 0.000 2.076 195 K HA 0.020 4.338 4.320 -0.004 0.000 0.204 195 K C 2.199 178.802 176.600 0.006 0.000 1.051 195 K CA 0.161 56.438 56.287 -0.018 0.000 0.949 195 K CB -0.613 31.880 32.500 -0.012 0.000 0.726 195 K HN 0.059 nan 8.250 nan 0.000 0.443 196 V N 1.721 121.634 119.914 -0.000 0.000 2.453 196 V HA -0.199 3.919 4.120 -0.004 0.000 0.247 196 V C 2.344 178.450 176.094 0.021 0.000 1.048 196 V CA 1.600 63.902 62.300 0.003 0.000 1.049 196 V CB -0.572 31.208 31.823 -0.072 0.000 0.672 196 V HN 0.275 nan 8.190 nan 0.000 0.457 197 A N 0.696 123.535 122.820 0.031 0.000 1.923 197 A HA -0.307 4.010 4.320 -0.004 0.000 0.222 197 A C 1.667 179.269 177.584 0.030 0.000 1.258 197 A CA 2.568 54.632 52.037 0.046 0.000 0.670 197 A CB -0.671 18.357 19.000 0.046 0.000 0.834 197 A HN 0.639 nan 8.150 nan 0.000 0.470 198 N N -0.485 118.228 118.700 0.022 0.000 2.327 198 N HA 0.085 4.823 4.740 -0.004 0.000 0.231 198 N C 0.007 175.534 175.510 0.027 0.000 1.130 198 N CA 0.312 53.374 53.050 0.020 0.000 0.845 198 N CB 0.143 38.637 38.487 0.011 0.000 1.073 198 N HN 0.458 nan 8.380 nan 0.000 0.496 199 T N -0.273 114.302 114.554 0.035 0.000 2.899 199 T HA 0.243 4.591 4.350 -0.004 0.000 0.284 199 T C 1.268 176.003 174.700 0.059 0.000 1.004 199 T CA -0.324 61.801 62.100 0.043 0.000 1.043 199 T CB 0.781 69.677 68.868 0.047 0.000 1.013 199 T HN 0.238 nan 8.240 nan 0.000 0.518 200 S N 1.255 116.994 115.700 0.065 0.000 2.526 200 S HA 0.196 4.664 4.470 -0.004 0.000 0.220 200 S C 0.427 175.092 174.600 0.108 0.000 1.017 200 S CA -0.361 57.898 58.200 0.098 0.000 0.930 200 S CB 0.033 63.283 63.200 0.083 0.000 0.856 200 S HN 0.488 nan 8.310 nan 0.000 0.497 201 V N 4.807 124.761 119.914 0.068 0.000 2.493 201 V HA 0.197 4.315 4.120 -0.004 0.000 0.292 201 V C -2.269 173.825 176.094 -0.001 0.000 1.016 201 V CA -1.301 61.030 62.300 0.051 0.000 1.097 201 V CB -0.203 31.646 31.823 0.044 0.000 0.947 201 V HN 0.254 nan 8.190 nan 0.000 0.479 202 P HA 0.181 nan 4.420 nan 0.000 0.265 202 P C -0.800 176.457 177.300 -0.072 0.000 1.187 202 P CA -0.070 62.852 63.100 -0.297 0.000 0.766 202 P CB 0.458 31.955 31.700 -0.338 0.000 0.820 203 L N 4.191 125.366 121.223 -0.080 0.000 2.436 203 L HA 0.587 4.925 4.340 -0.004 0.000 0.268 203 L C -1.496 175.347 176.870 -0.044 0.000 0.974 203 L CA -0.408 54.432 54.840 0.001 0.000 0.826 203 L CB 1.504 43.586 42.059 0.039 0.000 1.291 203 L HN 0.229 nan 8.230 nan 0.000 0.406 204 I N 4.304 124.844 120.570 -0.050 0.000 2.433 204 I HA 0.747 4.915 4.170 -0.004 0.000 0.292 204 I C -0.271 175.733 176.117 -0.189 0.000 1.001 204 I CA -0.547 60.663 61.300 -0.150 0.000 1.119 204 I CB 2.032 39.929 38.000 -0.171 0.000 1.289 204 I HN 0.848 nan 8.210 nan 0.000 0.438 205 A N 6.931 129.612 122.820 -0.231 0.000 2.273 205 A HA 0.703 5.021 4.320 -0.004 0.000 0.315 205 A C -1.130 176.313 177.584 -0.234 0.000 1.256 205 A CA -0.280 51.672 52.037 -0.142 0.000 0.851 205 A CB 0.173 19.123 19.000 -0.084 0.000 1.172 205 A HN 0.495 nan 8.150 nan 0.000 0.508 206 F N 2.055 122.059 119.950 0.090 0.000 2.405 206 F HA 0.471 4.996 4.527 -0.003 0.000 0.355 206 F C 1.188 177.012 175.800 0.040 0.000 1.121 206 F CA -0.022 58.029 58.000 0.085 0.000 1.112 206 F CB 2.021 41.072 39.000 0.086 0.000 1.126 206 F HN 0.581 nan 8.300 nan 0.000 0.481 207 T N 0.295 114.953 114.554 0.173 0.000 2.925 207 T HA 0.828 5.176 4.350 -0.004 0.000 0.285 207 T C -0.195 174.564 174.700 0.098 0.000 1.021 207 T CA -1.011 61.151 62.100 0.103 0.000 1.042 207 T CB 1.737 70.628 68.868 0.038 0.000 1.037 207 T HN 0.717 nan 8.240 nan 0.000 0.481 208 A N 2.278 125.126 122.820 0.046 0.000 2.331 208 A HA 0.344 4.662 4.320 -0.004 0.000 0.283 208 A C 1.549 179.151 177.584 0.029 0.000 1.142 208 A CA -0.810 51.233 52.037 0.011 0.000 0.812 208 A CB 0.040 19.008 19.000 -0.054 0.000 1.074 208 A HN 1.015 nan 8.150 nan 0.000 0.497 209 N N 1.978 120.694 118.700 0.026 0.000 2.011 209 N HA -0.206 4.532 4.740 -0.004 0.000 0.199 209 N C 0.232 175.758 175.510 0.027 0.000 1.047 209 N CA 2.182 55.253 53.050 0.034 0.000 0.863 209 N CB -0.122 38.379 38.487 0.023 0.000 1.056 209 N HN 0.813 nan 8.380 nan 0.000 0.427 210 N N 0.859 119.562 118.700 0.005 0.000 2.920 210 N HA 0.080 4.818 4.740 -0.004 0.000 0.310 210 N C -1.235 174.271 175.510 -0.007 0.000 1.384 210 N CA -0.201 52.851 53.050 0.003 0.000 1.083 210 N CB 0.562 39.042 38.487 -0.012 0.000 1.389 210 N HN 0.114 nan 8.380 nan 0.000 0.521 211 D N 0.957 121.368 120.400 0.018 0.000 2.422 211 D HA 0.042 4.680 4.640 -0.004 0.000 0.227 211 D C 0.077 176.418 176.300 0.069 0.000 1.190 211 D CA -0.188 53.827 54.000 0.024 0.000 0.905 211 D CB 0.548 41.398 40.800 0.084 0.000 1.034 211 D HN 0.198 nan 8.370 nan 0.000 0.507 212 D N 2.667 123.098 120.400 0.052 0.000 2.350 212 D HA -0.118 4.520 4.640 -0.004 0.000 0.216 212 D C 1.129 177.642 176.300 0.355 0.000 0.968 212 D CA 0.547 54.650 54.000 0.172 0.000 0.894 212 D CB 0.206 41.126 40.800 0.201 0.000 0.909 212 D HN 0.608 nan 8.370 nan 0.000 0.520 213 W N 0.343 121.647 121.300 0.006 0.000 2.907 213 W HA 0.213 4.871 4.660 -0.004 0.000 0.271 213 W C 0.253 176.771 176.519 -0.001 0.000 1.253 213 W CA -0.233 57.085 57.345 -0.045 0.000 1.501 213 W CB 0.062 29.386 29.460 -0.227 0.000 1.047 213 W HN -0.342 nan 8.180 nan 0.000 0.610 214 V N 2.058 122.141 119.914 0.282 0.000 2.407 214 V HA 0.237 4.355 4.120 -0.004 0.000 0.291 214 V C 0.052 176.243 176.094 0.161 0.000 1.018 214 V CA -1.433 60.999 62.300 0.220 0.000 0.842 214 V CB 1.469 33.453 31.823 0.269 0.000 0.996 214 V HN -0.235 nan 8.190 nan 0.000 0.426 215 K N 3.563 124.039 120.400 0.127 0.000 2.339 215 K HA 0.194 4.511 4.320 -0.004 0.000 0.286 215 K C 0.916 177.579 176.600 0.105 0.000 1.050 215 K CA -0.152 56.199 56.287 0.107 0.000 0.956 215 K CB 1.226 33.778 32.500 0.087 0.000 0.990 215 K HN 0.640 nan 8.250 nan 0.000 0.475 216 Q N 2.591 122.460 119.800 0.114 0.000 2.167 216 Q HA -0.192 4.146 4.340 -0.004 0.000 0.202 216 Q C 0.850 176.970 176.000 0.200 0.000 0.970 216 Q CA 1.515 57.392 55.803 0.123 0.000 0.855 216 Q CB 0.295 29.125 28.738 0.153 0.000 0.911 216 Q HN 0.582 nan 8.270 nan 0.000 0.438 217 E N 0.213 120.529 120.200 0.194 0.000 2.110 217 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 217 E C 1.758 178.448 176.600 0.150 0.000 0.988 217 E CA 1.029 57.547 56.400 0.196 0.000 0.804 217 E CB 0.041 29.808 29.700 0.111 0.000 0.745 217 E HN 0.437 nan 8.360 nan 0.000 0.458 218 E N 0.386 120.643 120.200 0.095 0.000 2.150 218 E HA -0.123 4.225 4.350 -0.004 0.000 0.193 218 E C 2.191 178.806 176.600 0.025 0.000 0.985 218 E CA 0.762 57.191 56.400 0.049 0.000 0.814 218 E CB 0.176 29.900 29.700 0.040 0.000 0.752 218 E HN 0.085 nan 8.360 nan 0.000 0.466 219 V N 0.579 120.507 119.914 0.023 0.000 2.307 219 V HA -0.250 3.868 4.120 -0.004 0.000 0.245 219 V C 1.860 177.914 176.094 -0.066 0.000 1.045 219 V CA 1.593 63.859 62.300 -0.057 0.000 1.024 219 V CB -0.614 31.149 31.823 -0.100 0.000 0.651 219 V HN 0.226 nan 8.190 nan 0.000 0.449 220 Y N 0.891 121.187 120.300 -0.006 0.000 2.128 220 Y HA -0.285 4.263 4.550 -0.004 0.000 0.284 220 Y C 2.456 178.360 175.900 0.008 0.000 1.154 220 Y CA 2.045 60.143 58.100 -0.004 0.000 1.149 220 Y CB -0.702 37.760 38.460 0.004 0.000 0.976 220 Y HN 0.381 nan 8.280 nan 0.000 0.505 221 D N -0.752 119.753 120.400 0.175 0.000 2.158 221 D HA -0.234 4.403 4.640 -0.004 0.000 0.197 221 D C 2.275 178.607 176.300 0.052 0.000 0.995 221 D CA 1.443 55.511 54.000 0.114 0.000 0.846 221 D CB -0.163 40.656 40.800 0.031 0.000 0.941 221 D HN 0.152 nan 8.370 nan 0.000 0.456 222 M N -0.197 119.372 119.600 -0.052 0.000 2.156 222 M HA -0.096 4.382 4.480 -0.004 0.000 0.264 222 M C 1.516 177.797 176.300 -0.031 0.000 1.067 222 M CA 0.909 56.131 55.300 -0.130 0.000 1.131 222 M CB -0.386 32.078 32.600 -0.226 0.000 1.368 222 M HN 0.138 nan 8.290 nan 0.000 0.416 223 L N 0.937 122.151 121.223 -0.015 0.000 2.083 223 L HA -0.037 4.300 4.340 -0.004 0.000 0.209 223 L C 2.608 179.523 176.870 0.075 0.000 1.083 223 L CA 1.881 56.723 54.840 0.004 0.000 0.752 223 L CB -1.839 40.210 42.059 -0.016 0.000 0.899 223 L HN 0.373 nan 8.230 nan 0.000 0.433 224 A N -2.224 120.682 122.820 0.142 0.000 2.248 224 A HA -0.151 4.167 4.320 -0.004 0.000 0.210 224 A C 1.464 179.101 177.584 0.089 0.000 1.174 224 A CA 0.899 53.011 52.037 0.126 0.000 0.750 224 A CB -0.827 18.260 19.000 0.145 0.000 0.780 224 A HN 0.526 nan 8.150 nan 0.000 0.478 225 H N -1.228 117.834 119.070 -0.014 0.000 2.827 225 H HA 0.355 4.909 4.556 -0.004 0.000 0.269 225 H C 0.064 175.383 175.328 -0.016 0.000 1.031 225 H CA -0.396 55.641 56.048 -0.018 0.000 1.202 225 H CB 0.222 29.966 29.762 -0.029 0.000 1.511 225 H HN 0.357 nan 8.280 nan 0.000 0.517 226 I N 1.827 122.444 120.570 0.080 0.000 2.389 226 I HA 0.029 4.197 4.170 -0.004 0.000 0.295 226 I C 0.943 177.077 176.117 0.029 0.000 1.117 226 I CA 0.228 61.556 61.300 0.047 0.000 1.317 226 I CB 0.740 38.763 38.000 0.038 0.000 1.431 226 I HN 0.171 nan 8.210 nan 0.000 0.521 227 R N 2.450 122.961 120.500 0.018 0.000 2.285 227 R HA -0.102 4.235 4.340 -0.004 0.000 0.213 227 R C 1.988 178.298 176.300 0.017 0.000 1.068 227 R CA 1.480 57.581 56.100 0.002 0.000 1.004 227 R CB -0.225 30.072 30.300 -0.006 0.000 0.873 227 R HN 0.749 nan 8.270 nan 0.000 0.467 228 T N -3.300 111.281 114.554 0.044 0.000 3.055 228 T HA 0.054 4.401 4.350 -0.004 0.000 0.265 228 T C 1.516 176.254 174.700 0.065 0.000 1.111 228 T CA 0.594 62.729 62.100 0.058 0.000 1.118 228 T CB 0.193 69.130 68.868 0.114 0.000 0.909 228 T HN 0.341 nan 8.240 nan 0.000 0.501 229 G N 1.424 110.263 108.800 0.065 0.000 2.203 229 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.263 229 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.263 229 G C 0.068 175.037 174.900 0.116 0.000 1.012 229 G CA 0.595 45.731 45.100 0.061 0.000 0.749 229 G HN 0.836 nan 8.290 nan 0.000 0.512 230 H N -0.277 118.797 119.070 0.007 0.000 2.423 230 H HA 0.485 5.038 4.556 -0.004 0.000 0.227 230 H C 0.674 176.008 175.328 0.011 0.000 1.596 230 H CA -0.160 55.895 56.048 0.013 0.000 1.207 230 H CB -0.352 29.424 29.762 0.024 0.000 1.595 230 H HN 0.696 nan 8.280 nan 0.000 0.534 231 C N 0.070 119.396 119.300 0.042 0.000 3.291 231 C HA 0.717 5.175 4.460 -0.004 0.000 0.316 231 C C -1.157 173.791 174.990 -0.071 0.000 1.391 231 C CA -1.136 57.858 59.018 -0.041 0.000 1.394 231 C CB 2.054 29.779 27.740 -0.025 0.000 1.744 231 C HN 0.606 nan 8.230 nan 0.000 0.461 232 K N 0.141 120.457 120.400 -0.140 0.000 2.532 232 K HA 0.779 5.097 4.320 -0.004 0.000 0.265 232 K C -2.074 174.317 176.600 -0.348 0.000 0.948 232 K CA -0.555 55.575 56.287 -0.263 0.000 0.842 232 K CB 2.373 34.669 32.500 -0.342 0.000 1.392 232 K HN 0.871 nan 8.250 nan 0.000 0.436 233 L N 2.932 123.898 121.223 -0.428 0.000 2.346 233 L HA 0.603 4.941 4.340 -0.004 0.000 0.276 233 L C -1.752 174.857 176.870 -0.435 0.000 1.006 233 L CA -0.427 54.181 54.840 -0.387 0.000 0.817 233 L CB 0.914 42.711 42.059 -0.436 0.000 1.272 233 L HN 0.642 nan 8.230 nan 0.000 0.421 234 Y N 1.295 121.486 120.300 -0.181 0.000 2.581 234 Y HA 0.606 5.154 4.550 -0.003 0.000 0.345 234 Y C -0.202 175.777 175.900 0.132 0.000 1.036 234 Y CA -0.719 57.376 58.100 -0.008 0.000 1.042 234 Y CB 2.500 40.977 38.460 0.028 0.000 1.289 234 Y HN 0.574 nan 8.280 nan 0.000 0.471 235 S N 1.411 117.320 115.700 0.348 0.000 2.500 235 S HA 0.717 5.185 4.470 -0.004 0.000 0.301 235 S C -1.293 173.428 174.600 0.200 0.000 1.092 235 S CA -0.922 57.423 58.200 0.242 0.000 1.030 235 S CB 0.894 64.186 63.200 0.153 0.000 1.031 235 S HN 0.565 nan 8.310 nan 0.000 0.483 236 L N 3.561 124.866 121.223 0.137 0.000 2.278 236 L HA 0.313 4.650 4.340 -0.004 0.000 0.287 236 L C -0.079 176.802 176.870 0.019 0.000 1.072 236 L CA -1.106 53.753 54.840 0.032 0.000 0.819 236 L CB 0.305 42.352 42.059 -0.020 0.000 1.176 236 L HN 0.679 nan 8.230 nan 0.000 0.435 237 L N 1.723 122.952 121.223 0.010 0.000 2.543 237 L HA 0.279 4.617 4.340 -0.004 0.000 0.285 237 L C 1.315 178.178 176.870 -0.013 0.000 1.236 237 L CA 0.250 55.094 54.840 0.007 0.000 0.871 237 L CB -0.807 41.255 42.059 0.005 0.000 1.121 237 L HN 0.797 nan 8.230 nan 0.000 0.501 238 G N 2.052 110.848 108.800 -0.007 0.000 2.439 238 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.305 238 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.305 238 G C 0.391 175.266 174.900 -0.041 0.000 0.966 238 G CA 0.762 45.851 45.100 -0.019 0.000 0.890 238 G HN 0.962 nan 8.290 nan 0.000 0.513 239 S N -0.949 114.721 115.700 -0.049 0.000 2.638 239 S HA 0.822 5.290 4.470 -0.004 0.000 0.298 239 S C 0.621 175.169 174.600 -0.086 0.000 1.111 239 S CA -0.050 58.100 58.200 -0.083 0.000 1.027 239 S CB 2.014 65.152 63.200 -0.103 0.000 1.064 239 S HN 1.043 nan 8.310 nan 0.000 0.525 240 S N 0.258 115.884 115.700 -0.123 0.000 2.618 240 S HA 0.358 4.825 4.470 -0.004 0.000 0.284 240 S C 0.806 175.293 174.600 -0.189 0.000 1.102 240 S CA -0.280 57.839 58.200 -0.136 0.000 0.984 240 S CB -0.268 62.841 63.200 -0.151 0.000 1.280 240 S HN 0.768 nan 8.310 nan 0.000 0.525 241 H N 0.583 119.414 119.070 -0.398 0.000 2.491 241 H HA 0.188 4.742 4.556 -0.004 0.000 0.290 241 H C -0.186 174.890 175.328 -0.419 0.000 1.050 241 H CA 1.409 57.184 56.048 -0.454 0.000 1.309 241 H CB -0.270 28.985 29.762 -0.846 0.000 1.392 241 H HN 0.588 nan 8.280 nan 0.000 0.554 242 D N -0.089 120.107 120.400 -0.340 0.000 2.393 242 D HA 0.022 4.660 4.640 -0.004 0.000 0.232 242 D C 0.595 176.715 176.300 -0.299 0.000 1.192 242 D CA -0.098 53.714 54.000 -0.312 0.000 0.882 242 D CB 0.350 40.995 40.800 -0.258 0.000 1.038 242 D HN 0.315 nan 8.370 nan 0.000 0.499 243 L N 2.681 123.682 121.223 -0.369 0.000 2.599 243 L HA 0.226 4.564 4.340 -0.004 0.000 0.230 243 L C 1.771 178.452 176.870 -0.315 0.000 1.141 243 L CA 0.300 54.901 54.840 -0.399 0.000 0.877 243 L CB 0.326 41.977 42.059 -0.679 0.000 1.009 243 L HN 0.499 nan 8.230 nan 0.000 0.447 244 G N -1.232 107.410 108.800 -0.263 0.000 3.863 244 G HA2 0.016 3.974 3.960 -0.004 0.000 0.290 244 G HA3 0.016 3.974 3.960 -0.004 0.000 0.290 244 G C 0.980 175.782 174.900 -0.163 0.000 1.018 244 G CA -0.306 44.670 45.100 -0.207 0.000 0.824 244 G HN 0.222 nan 8.290 nan 0.000 0.507 245 E N 0.836 120.937 120.200 -0.164 0.000 2.085 245 E HA -0.136 4.212 4.350 -0.004 0.000 0.194 245 E C 0.974 177.512 176.600 -0.105 0.000 0.994 245 E CA 1.480 57.801 56.400 -0.132 0.000 0.801 245 E CB 0.120 29.738 29.700 -0.136 0.000 0.743 245 E HN 0.632 nan 8.360 nan 0.000 0.453 246 N N -2.920 115.718 118.700 -0.104 0.000 3.106 246 N HA 0.061 4.799 4.740 -0.004 0.000 0.253 246 N C 0.005 175.465 175.510 -0.085 0.000 1.506 246 N CA -0.593 52.407 53.050 -0.083 0.000 0.876 246 N CB 0.133 38.578 38.487 -0.070 0.000 1.452 246 N HN -0.078 nan 8.380 nan 0.000 0.542 247 L N -0.000 121.182 121.223 -0.067 0.000 2.313 247 L HA 0.102 4.439 4.340 -0.004 0.000 0.214 247 L C 1.643 178.482 176.870 -0.051 0.000 1.119 247 L CA 0.462 55.269 54.840 -0.055 0.000 0.809 247 L CB -0.206 41.826 42.059 -0.045 0.000 0.933 247 L HN 0.451 nan 8.230 nan 0.000 0.449 248 V N -0.924 118.958 119.914 -0.053 0.000 2.407 248 V HA -0.182 3.936 4.120 -0.004 0.000 0.245 248 V C 2.341 178.396 176.094 -0.064 0.000 1.041 248 V CA 1.184 63.459 62.300 -0.043 0.000 1.040 248 V CB 0.209 32.010 31.823 -0.037 0.000 0.671 248 V HN 0.165 nan 8.190 nan 0.000 0.455 249 V N -0.157 119.706 119.914 -0.085 0.000 2.427 249 V HA -0.222 3.896 4.120 -0.004 0.000 0.248 249 V C 2.332 178.345 176.094 -0.136 0.000 1.051 249 V CA 1.997 64.234 62.300 -0.106 0.000 1.048 249 V CB -0.481 31.270 31.823 -0.120 0.000 0.666 249 V HN 0.516 nan 8.190 nan 0.000 0.456 250 L N 1.172 122.294 121.223 -0.168 0.000 2.027 250 L HA -0.154 4.184 4.340 -0.004 0.000 0.206 250 L C 2.621 179.262 176.870 -0.382 0.000 1.074 250 L CA 2.417 57.088 54.840 -0.281 0.000 0.745 250 L CB -0.545 41.348 42.059 -0.276 0.000 0.898 250 L HN 0.420 nan 8.230 nan 0.000 0.433 251 R N -0.596 119.786 120.500 -0.197 0.000 2.193 251 R HA -0.111 4.227 4.340 -0.004 0.000 0.213 251 R C 1.900 178.146 176.300 -0.089 0.000 1.055 251 R CA 1.593 57.644 56.100 -0.081 0.000 0.995 251 R CB -1.098 29.272 30.300 0.117 0.000 0.893 251 R HN 0.479 nan 8.270 nan 0.000 0.459 252 N N -0.295 118.348 118.700 -0.095 0.000 2.309 252 N HA -0.166 4.572 4.740 -0.004 0.000 0.182 252 N C 1.195 176.599 175.510 -0.177 0.000 1.018 252 N CA 1.150 54.134 53.050 -0.109 0.000 0.876 252 N CB -0.206 38.231 38.487 -0.083 0.000 0.972 252 N HN 0.349 nan 8.380 nan 0.000 0.434 253 F N 0.066 119.815 119.950 -0.336 0.000 2.098 253 F HA -0.048 4.476 4.527 -0.004 0.000 0.294 253 F C 1.526 177.124 175.800 -0.337 0.000 1.107 253 F CA 1.177 58.948 58.000 -0.381 0.000 1.234 253 F CB -0.841 37.946 39.000 -0.354 0.000 1.002 253 F HN -0.014 nan 8.300 nan 0.000 0.472 254 Y N 1.311 121.196 120.300 -0.691 0.000 2.165 254 Y HA -0.251 4.297 4.550 -0.004 0.000 0.286 254 Y C 2.866 178.250 175.900 -0.860 0.000 1.155 254 Y CA 1.695 59.196 58.100 -0.998 0.000 1.164 254 Y CB -1.457 36.251 38.460 -1.253 0.000 0.978 254 Y HN 0.335 nan 8.280 nan 0.000 0.513 255 Q N -0.390 119.154 119.800 -0.427 0.000 2.123 255 Q HA -0.119 4.218 4.340 -0.004 0.000 0.199 255 Q C 2.120 177.786 176.000 -0.557 0.000 0.966 255 Q CA 1.631 57.145 55.803 -0.481 0.000 0.845 255 Q CB -0.041 28.561 28.738 -0.226 0.000 0.907 255 Q HN 0.389 nan 8.270 nan 0.000 0.439 256 S N 0.347 115.739 115.700 -0.513 0.000 2.348 256 S HA -0.108 4.360 4.470 -0.004 0.000 0.221 256 S C 2.003 176.288 174.600 -0.526 0.000 1.033 256 S CA 1.359 59.209 58.200 -0.584 0.000 1.010 256 S CB -0.274 62.365 63.200 -0.935 0.000 0.891 256 S HN 0.259 nan 8.310 nan 0.000 0.442 257 V N 1.735 121.289 119.914 -0.600 0.000 2.594 257 V HA -0.141 3.977 4.120 -0.004 0.000 0.253 257 V C 2.341 178.274 176.094 -0.269 0.000 1.069 257 V CA 1.861 63.956 62.300 -0.342 0.000 1.082 257 V CB -1.034 30.482 31.823 -0.512 0.000 0.680 257 V HN 0.532 nan 8.190 nan 0.000 0.469 258 T N -0.812 113.542 114.554 -0.334 0.000 2.896 258 T HA -0.090 4.257 4.350 -0.004 0.000 0.263 258 T C 1.918 176.512 174.700 -0.177 0.000 1.050 258 T CA 0.894 62.862 62.100 -0.220 0.000 1.140 258 T CB -0.080 68.695 68.868 -0.155 0.000 0.877 258 T HN 0.449 nan 8.240 nan 0.000 0.457 259 K N 1.339 121.574 120.400 -0.276 0.000 2.097 259 K HA 0.081 4.398 4.320 -0.004 0.000 0.205 259 K C 2.627 179.169 176.600 -0.096 0.000 1.050 259 K CA 1.087 57.273 56.287 -0.167 0.000 0.938 259 K CB -0.214 32.159 32.500 -0.212 0.000 0.718 259 K HN 0.258 nan 8.250 nan 0.000 0.442 260 A N 1.585 124.355 122.820 -0.083 0.000 1.930 260 A HA -0.083 4.234 4.320 -0.004 0.000 0.217 260 A C 2.364 179.846 177.584 -0.171 0.000 1.175 260 A CA 1.725 53.723 52.037 -0.065 0.000 0.627 260 A CB -0.547 18.502 19.000 0.081 0.000 0.815 260 A HN 0.317 nan 8.150 nan 0.000 0.443 261 A N -0.326 122.384 122.820 -0.182 0.000 1.969 261 A HA -0.015 4.302 4.320 -0.004 0.000 0.218 261 A C 2.066 179.607 177.584 -0.072 0.000 1.169 261 A CA 1.451 53.314 52.037 -0.289 0.000 0.635 261 A CB -0.511 18.242 19.000 -0.411 0.000 0.810 261 A HN 0.488 nan 8.150 nan 0.000 0.445 262 I N -0.530 120.089 120.570 0.082 0.000 2.286 262 I HA -0.178 3.990 4.170 -0.004 0.000 0.245 262 I C 2.926 179.069 176.117 0.045 0.000 1.104 262 I CA 0.921 62.330 61.300 0.181 0.000 1.397 262 I CB -0.235 37.859 38.000 0.157 0.000 1.072 262 I HN 0.319 nan 8.210 nan 0.000 0.417 263 A N 0.609 123.415 122.820 -0.024 0.000 1.877 263 A HA -0.201 4.117 4.320 -0.004 0.000 0.216 263 A C 2.340 179.878 177.584 -0.078 0.000 1.186 263 A CA 1.621 53.639 52.037 -0.032 0.000 0.620 263 A CB -0.577 18.405 19.000 -0.030 0.000 0.822 263 A HN 0.334 nan 8.150 nan 0.000 0.443 264 M N -1.041 118.427 119.600 -0.221 0.000 2.394 264 M HA -0.106 4.372 4.480 -0.004 0.000 0.264 264 M C 1.648 177.768 176.300 -0.300 0.000 1.073 264 M CA 1.605 56.692 55.300 -0.356 0.000 1.111 264 M CB -0.413 31.718 32.600 -0.782 0.000 1.401 264 M HN 0.523 nan 8.290 nan 0.000 0.448 265 D N 0.151 120.440 120.400 -0.185 0.000 2.264 265 D HA -0.080 4.558 4.640 -0.004 0.000 0.208 265 D C 1.566 177.932 176.300 0.110 0.000 0.966 265 D CA 1.093 55.161 54.000 0.114 0.000 0.864 265 D CB 0.104 41.060 40.800 0.260 0.000 0.933 265 D HN 0.327 nan 8.370 nan 0.000 0.499 266 G N -1.723 107.109 108.800 0.055 0.000 3.502 266 G HA2 0.391 4.348 3.960 -0.004 0.000 0.267 266 G HA3 0.391 4.348 3.960 -0.004 0.000 0.267 266 G C 1.029 175.970 174.900 0.068 0.000 1.090 266 G CA 0.006 45.146 45.100 0.067 0.000 0.795 266 G HN 0.406 nan 8.290 nan 0.000 0.535 267 G N -0.378 108.465 108.800 0.072 0.000 2.162 267 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.260 267 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.260 267 G C 0.522 175.471 174.900 0.081 0.000 0.976 267 G CA 0.637 45.792 45.100 0.092 0.000 0.655 267 G HN 1.072 nan 8.290 nan 0.000 0.533 268 S N -1.196 114.532 115.700 0.047 0.000 2.651 268 S HA 0.739 5.207 4.470 -0.004 0.000 0.291 268 S C 0.781 175.399 174.600 0.031 0.000 1.141 268 S CA -0.568 57.662 58.200 0.050 0.000 1.027 268 S CB 1.323 64.548 63.200 0.043 0.000 1.043 268 S HN 0.398 nan 8.310 nan 0.000 0.530 269 L N 2.117 123.376 121.223 0.060 0.000 2.858 269 L HA 0.481 4.818 4.340 -0.004 0.000 0.251 269 L C -0.232 176.724 176.870 0.142 0.000 1.149 269 L CA 0.423 55.306 54.840 0.072 0.000 0.955 269 L CB -0.082 42.017 42.059 0.067 0.000 1.289 269 L HN 0.598 nan 8.230 nan 0.000 0.542 270 E N 0.035 120.305 120.200 0.116 0.000 2.229 270 E HA 0.250 4.598 4.350 -0.004 0.000 0.283 270 E C 0.965 177.609 176.600 0.074 0.000 1.030 270 E CA 0.098 56.581 56.400 0.139 0.000 0.836 270 E CB 0.946 30.705 29.700 0.098 0.000 1.068 270 E HN 0.259 nan 8.360 nan 0.000 0.401 271 I N -1.022 119.561 120.570 0.021 0.000 3.941 271 I HA 0.168 4.336 4.170 -0.004 0.000 0.335 271 I C -0.176 175.910 176.117 -0.050 0.000 1.402 271 I CA -0.488 60.770 61.300 -0.070 0.000 1.112 271 I CB 0.195 38.060 38.000 -0.225 0.000 1.043 271 I HN 0.195 nan 8.210 nan 0.000 0.395 272 D N 2.520 122.919 120.400 -0.001 0.000 2.508 272 D HA 0.189 4.827 4.640 -0.004 0.000 0.224 272 D C -0.172 176.153 176.300 0.041 0.000 1.171 272 D CA 0.063 54.076 54.000 0.022 0.000 1.006 272 D CB 1.489 42.312 40.800 0.039 0.000 1.073 272 D HN 0.159 nan 8.370 nan 0.000 0.513 273 V N 0.875 120.819 119.914 0.049 0.000 3.102 273 V HA 0.240 4.358 4.120 -0.004 0.000 0.312 273 V C -0.766 175.409 176.094 0.136 0.000 1.135 273 V CA -0.899 61.444 62.300 0.073 0.000 1.022 273 V CB 2.713 34.565 31.823 0.049 0.000 1.056 273 V HN 0.366 nan 8.190 nan 0.000 0.436 274 D N 1.970 122.453 120.400 0.139 0.000 2.225 274 D HA 0.536 5.174 4.640 -0.004 0.000 0.249 274 D C -0.995 175.464 176.300 0.266 0.000 1.052 274 D CA 0.269 54.378 54.000 0.181 0.000 0.909 274 D CB 1.781 42.630 40.800 0.083 0.000 1.186 274 D HN 0.372 nan 8.370 nan 0.000 0.431 275 F N -0.377 119.587 119.950 0.023 0.000 2.662 275 F HA 0.552 5.077 4.527 -0.003 0.000 0.312 275 F C -1.488 174.317 175.800 0.009 0.000 1.113 275 F CA -1.221 56.797 58.000 0.030 0.000 0.951 275 F CB 0.636 39.672 39.000 0.061 0.000 1.344 275 F HN 0.100 nan 8.300 nan 0.000 0.462 276 I N 2.017 122.499 120.570 -0.147 0.000 2.331 276 I HA 0.294 4.462 4.170 -0.004 0.000 0.292 276 I C -0.427 175.502 176.117 -0.312 0.000 0.998 276 I CA -0.420 60.715 61.300 -0.273 0.000 1.267 276 I CB 1.550 39.483 38.000 -0.111 0.000 1.386 276 I HN 0.718 nan 8.210 nan 0.000 0.476 277 E N 8.224 128.134 120.200 -0.485 0.000 2.174 277 E HA 0.388 4.736 4.350 -0.004 0.000 0.282 277 E C -2.366 173.998 176.600 -0.393 0.000 0.992 277 E CA -1.845 54.311 56.400 -0.407 0.000 0.803 277 E CB 1.223 30.730 29.700 -0.322 0.000 1.090 277 E HN 0.280 nan 8.360 nan 0.000 0.396 278 P HA 0.053 nan 4.420 nan 0.000 0.272 278 P C -1.121 176.081 177.300 -0.162 0.000 1.223 278 P CA -0.266 62.646 63.100 -0.314 0.000 0.784 278 P CB 0.581 32.087 31.700 -0.324 0.000 0.923 279 D N 0.785 121.143 120.400 -0.069 0.000 2.466 279 D HA 0.047 4.685 4.640 -0.004 0.000 0.262 279 D C 0.655 177.015 176.300 0.100 0.000 1.177 279 D CA -0.564 53.451 54.000 0.024 0.000 1.035 279 D CB -0.013 40.796 40.800 0.014 0.000 1.105 279 D HN 0.209 nan 8.370 nan 0.000 0.551 280 F N -0.253 119.700 119.950 0.005 0.000 2.269 280 F HA -0.066 4.459 4.527 -0.004 0.000 0.301 280 F C 1.939 177.746 175.800 0.012 0.000 1.082 280 F CA 1.574 59.588 58.000 0.024 0.000 1.360 280 F CB -0.165 38.850 39.000 0.025 0.000 1.041 280 F HN 0.590 nan 8.300 nan 0.000 0.512 281 E N -0.257 119.836 120.200 -0.177 0.000 2.072 281 E HA -0.241 4.107 4.350 -0.004 0.000 0.191 281 E C 2.113 178.596 176.600 -0.195 0.000 0.985 281 E CA 1.289 57.532 56.400 -0.263 0.000 0.801 281 E CB -0.108 29.516 29.700 -0.128 0.000 0.750 281 E HN 0.590 nan 8.360 nan 0.000 0.452 282 Q N 0.161 119.894 119.800 -0.112 0.000 2.079 282 Q HA -0.106 4.232 4.340 -0.004 0.000 0.200 282 Q C 2.400 178.355 176.000 -0.074 0.000 0.974 282 Q CA 1.239 56.992 55.803 -0.084 0.000 0.840 282 Q CB -0.003 28.692 28.738 -0.072 0.000 0.898 282 Q HN 0.341 nan 8.270 nan 0.000 0.430 283 L N -0.056 121.138 121.223 -0.048 0.000 2.141 283 L HA -0.156 4.182 4.340 -0.004 0.000 0.209 283 L C 2.264 179.103 176.870 -0.052 0.000 1.094 283 L CA 1.033 55.880 54.840 0.010 0.000 0.763 283 L CB -0.570 41.576 42.059 0.145 0.000 0.908 283 L HN 0.262 nan 8.230 nan 0.000 0.437 284 T N 0.147 114.577 114.554 -0.207 0.000 2.821 284 T HA -0.086 4.261 4.350 -0.004 0.000 0.267 284 T C 1.951 176.567 174.700 -0.141 0.000 1.046 284 T CA 1.122 63.078 62.100 -0.240 0.000 1.139 284 T CB -0.095 68.482 68.868 -0.485 0.000 0.871 284 T HN 0.185 nan 8.240 nan 0.000 0.454 285 I N 1.344 121.836 120.570 -0.129 0.000 2.179 285 I HA -0.178 3.990 4.170 -0.004 0.000 0.242 285 I C 2.949 179.031 176.117 -0.058 0.000 1.088 285 I CA 1.103 62.352 61.300 -0.086 0.000 1.357 285 I CB -0.506 37.448 38.000 -0.077 0.000 1.051 285 I HN 0.188 nan 8.210 nan 0.000 0.409 286 A N 0.387 123.180 122.820 -0.045 0.000 1.908 286 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 286 A C 2.378 179.946 177.584 -0.027 0.000 1.181 286 A CA 2.633 54.655 52.037 -0.025 0.000 0.627 286 A CB -1.196 17.801 19.000 -0.005 0.000 0.818 286 A HN 0.395 nan 8.150 nan 0.000 0.445 287 T N -0.744 113.796 114.554 -0.022 0.000 2.684 287 T HA -0.123 4.224 4.350 -0.004 0.000 0.267 287 T C 1.804 176.479 174.700 -0.041 0.000 1.036 287 T CA 1.658 63.745 62.100 -0.022 0.000 1.148 287 T CB -0.351 68.514 68.868 -0.005 0.000 0.863 287 T HN 0.138 nan 8.240 nan 0.000 0.436 288 V N 1.563 121.448 119.914 -0.048 0.000 2.719 288 V HA -0.047 4.071 4.120 -0.004 0.000 0.252 288 V C 2.232 178.296 176.094 -0.050 0.000 1.065 288 V CA 1.310 63.581 62.300 -0.048 0.000 1.086 288 V CB -0.556 31.237 31.823 -0.050 0.000 0.700 288 V HN 0.483 nan 8.190 nan 0.000 0.467 289 N N -0.264 118.407 118.700 -0.049 0.000 2.381 289 N HA -0.144 4.594 4.740 -0.004 0.000 0.182 289 N C 1.809 177.280 175.510 -0.066 0.000 1.025 289 N CA 0.728 53.751 53.050 -0.045 0.000 0.888 289 N CB 0.117 38.583 38.487 -0.035 0.000 0.965 289 N HN 0.381 nan 8.380 nan 0.000 0.438 290 E N 0.362 120.507 120.200 -0.092 0.000 2.072 290 E HA -0.115 4.233 4.350 -0.004 0.000 0.191 290 E C 1.795 178.304 176.600 -0.152 0.000 0.985 290 E CA 0.665 56.967 56.400 -0.163 0.000 0.801 290 E CB 0.005 29.603 29.700 -0.171 0.000 0.750 290 E HN 0.325 nan 8.360 nan 0.000 0.452 291 R N 0.827 121.268 120.500 -0.099 0.000 2.081 291 R HA -0.049 4.289 4.340 -0.004 0.000 0.235 291 R C 2.325 178.587 176.300 -0.064 0.000 1.131 291 R CA 0.915 56.967 56.100 -0.079 0.000 0.960 291 R CB -0.616 29.651 30.300 -0.055 0.000 0.856 291 R HN 0.181 nan 8.270 nan 0.000 0.436 292 R N 0.284 120.754 120.500 -0.050 0.000 2.096 292 R HA -0.101 4.237 4.340 -0.004 0.000 0.240 292 R C 2.477 178.763 176.300 -0.023 0.000 1.139 292 R CA 1.311 57.392 56.100 -0.031 0.000 0.952 292 R CB -0.493 29.794 30.300 -0.023 0.000 0.854 292 R HN 0.181 nan 8.270 nan 0.000 0.436 293 L N 0.809 122.011 121.223 -0.034 0.000 2.046 293 L HA -0.242 4.096 4.340 -0.004 0.000 0.208 293 L C 3.075 179.962 176.870 0.028 0.000 1.077 293 L CA 1.974 56.823 54.840 0.016 0.000 0.747 293 L CB -0.614 41.436 42.059 -0.015 0.000 0.896 293 L HN 0.300 nan 8.230 nan 0.000 0.432 294 K N -0.051 120.305 120.400 -0.073 0.000 2.103 294 K HA -0.114 4.204 4.320 -0.004 0.000 0.207 294 K C 2.091 178.682 176.600 -0.015 0.000 1.048 294 K CA 1.558 57.810 56.287 -0.058 0.000 0.930 294 K CB -1.206 31.232 32.500 -0.103 0.000 0.716 294 K HN 0.490 nan 8.250 nan 0.000 0.444 295 A N 0.925 123.735 122.820 -0.015 0.000 1.897 295 A HA -0.097 4.221 4.320 -0.004 0.000 0.215 295 A C 2.255 179.843 177.584 0.006 0.000 1.181 295 A CA 1.896 53.929 52.037 -0.006 0.000 0.620 295 A CB -0.373 18.622 19.000 -0.009 0.000 0.821 295 A HN 0.755 nan 8.150 nan 0.000 0.443 296 E N -0.133 120.077 120.200 0.017 0.000 2.049 296 E HA -0.222 4.126 4.350 -0.004 0.000 0.198 296 E C 1.730 178.343 176.600 0.021 0.000 1.007 296 E CA 1.604 58.017 56.400 0.023 0.000 0.809 296 E CB -0.322 29.400 29.700 0.037 0.000 0.749 296 E HN 0.552 nan 8.360 nan 0.000 0.450 297 I N 0.975 121.565 120.570 0.034 0.000 2.850 297 I HA -0.195 3.973 4.170 -0.004 0.000 0.266 297 I C 2.209 178.317 176.117 -0.014 0.000 1.257 297 I CA 0.747 62.043 61.300 -0.007 0.000 1.465 297 I CB -0.071 37.914 38.000 -0.025 0.000 1.091 297 I HN 0.252 nan 8.210 nan 0.000 0.467 298 E N 1.441 121.641 120.200 0.001 0.000 2.118 298 E HA -0.173 4.174 4.350 -0.004 0.000 0.195 298 E C 0.086 176.696 176.600 0.017 0.000 0.992 298 E CA 1.067 57.473 56.400 0.011 0.000 0.804 298 E CB 0.039 29.744 29.700 0.009 0.000 0.741 298 E HN 0.489 nan 8.360 nan 0.000 0.458 299 N N 0.874 119.582 118.700 0.013 0.000 2.690 299 N HA 0.163 4.901 4.740 -0.004 0.000 0.255 299 N C -0.911 174.606 175.510 0.012 0.000 1.195 299 N CA -0.263 52.795 53.050 0.015 0.000 0.790 299 N CB 1.215 39.711 38.487 0.013 0.000 1.216 299 N HN -0.093 nan 8.380 nan 0.000 0.528 300 R N 0.034 120.541 120.500 0.012 0.000 2.795 300 R HA 0.412 4.750 4.340 -0.004 0.000 0.275 300 R C -0.281 176.029 176.300 0.017 0.000 0.981 300 R CA -0.610 55.496 56.100 0.009 0.000 0.917 300 R CB 1.717 32.014 30.300 -0.005 0.000 1.202 300 R HN 0.148 nan 8.270 nan 0.000 0.469 301 T N 3.763 118.331 114.554 0.023 0.000 2.834 301 T HA 0.251 4.599 4.350 -0.004 0.000 0.298 301 T C -2.186 172.532 174.700 0.030 0.000 0.966 301 T CA -0.959 61.158 62.100 0.029 0.000 1.141 301 T CB 0.591 69.481 68.868 0.037 0.000 0.905 301 T HN 0.168 nan 8.240 nan 0.000 0.535 302 P HA 0.210 nan 4.420 nan 0.000 0.271 302 P C -0.535 176.777 177.300 0.020 0.000 1.218 302 P CA -0.184 62.918 63.100 0.004 0.000 0.780 302 P CB 0.522 32.214 31.700 -0.014 0.000 0.901 303 E N 1.599 121.804 120.200 0.008 0.000 2.171 303 E HA 0.319 4.666 4.350 -0.004 0.000 0.271 303 E C -0.276 176.325 176.600 0.001 0.000 0.916 303 E CA -0.781 55.651 56.400 0.053 0.000 0.774 303 E CB 1.035 30.815 29.700 0.134 0.000 1.128 303 E HN 0.353 nan 8.360 nan 0.000 0.403 304 M N 2.195 121.814 119.600 0.031 0.000 2.233 304 M HA 0.430 4.908 4.480 -0.004 0.000 0.350 304 M C -0.205 176.110 176.300 0.026 0.000 1.176 304 M CA 0.279 55.584 55.300 0.008 0.000 1.150 304 M CB 0.918 33.529 32.600 0.018 0.000 1.530 304 M HN 0.767 nan 8.290 nan 0.000 0.459 305 A N 0.000 122.813 122.820 -0.012 0.000 2.254 305 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 305 A CA 0.000 52.038 52.037 0.002 0.000 0.836 305 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486