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 1mg7_1_A DATA FIRST_RESID 14 DATA SEQUENCE ERRVKILGID RSENSPVLTY MXXXXXXXXX XSKLAAAPHT VHMMDSGFLA DATA SEQUENCE INRQCLVKGK AILAREPKSS NEHMIDDLPK HAHDQHTLSI LRDFIDQLKL DATA SEQUENCE HNVYEINFYD PLDSSGKLAV IPMLIALWKC MLASETDICD QEVLKSIMNS DATA SEQUENCE VIAKFELQIP CKNAVIDATL SGSREEVHII AEXXXXXXSN GTTEHFNKKH DATA SEQUENCE DLVFVKTDLH PEDFTPQMFP SQAKAKLLRD AFNNEEDEDT FPDILVPAYM DATA SEQUENCE TAHSKNRVRQ EDYTCLEVEF DSQVALEKLM NEHEQVEGFE VQQGGILVAL DATA SEQUENCE KKDSFFDDEL IEKIAIAIAT ESRQSVSSVS FDLLKLGPGA SLVTLANSRR DATA SEQUENCE FEPECRVVLQ IEVKPVS 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.602 176.600 0.003 0.000 1.382 14 E CA 0.000 56.402 56.400 0.003 0.000 0.976 14 E CB 0.000 29.702 29.700 0.003 0.000 0.812 15 R N -0.036 120.466 120.500 0.005 0.000 2.795 15 R HA 0.556 4.897 4.340 0.002 0.000 0.275 15 R C -0.867 175.437 176.300 0.006 0.000 0.981 15 R CA -1.057 55.046 56.100 0.005 0.000 0.917 15 R CB 2.493 32.797 30.300 0.006 0.000 1.202 15 R HN 0.500 nan 8.270 nan 0.000 0.469 16 R N 1.947 122.451 120.500 0.007 0.000 2.437 16 R HA 0.393 4.734 4.340 0.002 0.000 0.310 16 R C -1.252 175.053 176.300 0.009 0.000 0.955 16 R CA -0.487 55.618 56.100 0.007 0.000 0.851 16 R CB 1.548 31.852 30.300 0.006 0.000 1.161 16 R HN 0.337 nan 8.270 nan 0.000 0.446 17 V N 5.013 124.933 119.914 0.010 0.000 2.394 17 V HA 0.361 4.482 4.120 0.002 0.000 0.282 17 V C -0.196 175.905 176.094 0.012 0.000 1.031 17 V CA -0.483 61.824 62.300 0.012 0.000 0.881 17 V CB 1.417 33.249 31.823 0.014 0.000 0.982 17 V HN 0.700 nan 8.190 nan 0.000 0.451 18 K N 4.864 125.272 120.400 0.013 0.000 2.443 18 K HA 0.554 4.876 4.320 0.002 0.000 0.252 18 K C -1.262 175.346 176.600 0.014 0.000 0.933 18 K CA -0.798 55.496 56.287 0.011 0.000 0.792 18 K CB 1.613 34.118 32.500 0.010 0.000 1.185 18 K HN 0.447 nan 8.250 nan 0.000 0.425 19 I N 6.616 127.192 120.570 0.011 0.000 2.337 19 I HA 0.089 4.260 4.170 0.002 0.000 0.291 19 I C 0.814 176.937 176.117 0.011 0.000 1.046 19 I CA -0.019 61.288 61.300 0.012 0.000 1.324 19 I CB 0.876 38.879 38.000 0.004 0.000 1.409 19 I HN 0.741 nan 8.210 nan 0.000 0.494 20 L N 5.578 126.810 121.223 0.016 0.000 2.640 20 L HA 0.404 4.745 4.340 0.002 0.000 0.230 20 L C 0.812 177.690 176.870 0.014 0.000 1.123 20 L CA -0.059 54.789 54.840 0.014 0.000 0.900 20 L CB 0.256 42.326 42.059 0.018 0.000 1.146 20 L HN 0.784 nan 8.230 nan 0.000 0.484 21 G N 0.569 109.378 108.800 0.015 0.000 2.473 21 G HA2 0.468 4.430 3.960 0.002 0.000 0.298 21 G HA3 0.468 4.430 3.960 0.002 0.000 0.298 21 G C -1.561 173.345 174.900 0.011 0.000 1.575 21 G CA -0.509 44.599 45.100 0.013 0.000 0.846 21 G HN -0.063 nan 8.290 nan 0.000 0.585 22 I N 1.917 122.487 120.570 0.001 0.000 2.476 22 I HA 0.300 4.472 4.170 0.002 0.000 0.281 22 I C -1.346 174.768 176.117 -0.005 0.000 1.040 22 I CA -0.728 60.563 61.300 -0.014 0.000 1.094 22 I CB 2.088 40.062 38.000 -0.043 0.000 1.219 22 I HN 0.243 nan 8.210 nan 0.000 0.450 23 D N 7.152 127.559 120.400 0.012 0.000 2.440 23 D HA 0.368 5.010 4.640 0.002 0.000 0.239 23 D C -0.229 176.091 176.300 0.034 0.000 1.084 23 D CA -0.495 53.520 54.000 0.025 0.000 0.843 23 D CB 1.978 42.802 40.800 0.039 0.000 1.097 23 D HN 0.325 nan 8.370 nan 0.000 0.531 24 R N 0.744 121.262 120.500 0.030 0.000 2.536 24 R HA 0.630 4.971 4.340 0.002 0.000 0.279 24 R C 0.077 176.429 176.300 0.086 0.000 1.001 24 R CA -0.555 55.578 56.100 0.056 0.000 1.027 24 R CB 1.594 31.921 30.300 0.045 0.000 1.096 24 R HN 0.497 nan 8.270 nan 0.000 0.502 25 S N 0.663 116.439 115.700 0.126 0.000 2.550 25 S HA 0.462 4.933 4.470 0.002 0.000 0.270 25 S C -1.177 173.513 174.600 0.151 0.000 1.145 25 S CA -1.097 57.173 58.200 0.117 0.000 0.852 25 S CB 2.534 65.792 63.200 0.096 0.000 1.119 25 S HN 0.582 nan 8.310 nan 0.000 0.465 26 E N 0.723 120.996 120.200 0.122 0.000 2.278 26 E HA 0.483 4.835 4.350 0.002 0.000 0.272 26 E C -1.643 175.007 176.600 0.084 0.000 0.890 26 E CA -0.659 55.817 56.400 0.126 0.000 0.770 26 E CB 1.934 31.717 29.700 0.138 0.000 1.212 26 E HN 0.730 nan 8.360 nan 0.000 0.415 27 N N 0.165 118.911 118.700 0.076 0.000 2.357 27 N HA 0.383 5.125 4.740 0.002 0.000 0.284 27 N C -1.411 174.127 175.510 0.047 0.000 1.236 27 N CA -0.775 52.304 53.050 0.049 0.000 0.774 27 N CB 2.063 40.573 38.487 0.039 0.000 1.534 27 N HN 0.082 nan 8.380 nan 0.000 0.478 28 S N 1.509 117.223 115.700 0.024 0.000 2.150 28 S HA 0.241 4.712 4.470 0.002 0.000 0.171 28 S C -1.719 172.871 174.600 -0.017 0.000 1.620 28 S CA -0.960 57.253 58.200 0.022 0.000 1.190 28 S CB 0.735 63.952 63.200 0.028 0.000 1.102 28 S HN 0.538 nan 8.310 nan 0.000 0.464 29 P HA -0.138 nan 4.420 nan 0.000 0.216 29 P C 1.412 178.705 177.300 -0.011 0.000 1.150 29 P CA 1.046 64.141 63.100 -0.009 0.000 0.843 29 P CB 0.021 31.753 31.700 0.053 0.000 0.787 30 V N 0.450 120.316 119.914 -0.080 0.000 2.407 30 V HA -0.217 3.904 4.120 0.002 0.000 0.248 30 V C 2.813 178.873 176.094 -0.057 0.000 1.055 30 V CA 1.446 63.673 62.300 -0.121 0.000 1.049 30 V CB -1.213 30.337 31.823 -0.456 0.000 0.662 30 V HN 0.046 nan 8.190 nan 0.000 0.455 31 L N -0.226 120.951 121.223 -0.076 0.000 2.191 31 L HA -0.162 4.180 4.340 0.002 0.000 0.212 31 L C 2.559 179.335 176.870 -0.157 0.000 1.103 31 L CA 1.699 56.493 54.840 -0.076 0.000 0.769 31 L CB -1.125 40.902 42.059 -0.054 0.000 0.908 31 L HN 0.352 nan 8.230 nan 0.000 0.438 32 T N -1.156 113.221 114.554 -0.294 0.000 2.833 32 T HA -0.186 4.166 4.350 0.002 0.000 0.269 32 T C 0.996 175.290 174.700 -0.677 0.000 1.054 32 T CA 1.367 63.138 62.100 -0.549 0.000 1.135 32 T CB -0.260 68.101 68.868 -0.844 0.000 0.869 32 T HN 0.342 nan 8.240 nan 0.000 0.466 33 Y N -0.141 120.054 120.300 -0.175 0.000 2.625 33 Y HA 0.413 4.965 4.550 0.002 0.000 0.285 33 Y C 0.736 176.581 175.900 -0.092 0.000 1.168 33 Y CA -0.765 57.236 58.100 -0.165 0.000 1.250 33 Y CB -0.179 38.146 38.460 -0.225 0.000 1.130 33 Y HN 0.091 nan 8.280 nan 0.000 0.526 46 K N 0.192 120.599 120.400 0.012 0.000 2.375 46 K HA 0.750 5.071 4.320 0.002 0.000 0.249 46 K C -1.643 174.935 176.600 -0.036 0.000 0.942 46 K CA -0.609 55.669 56.287 -0.016 0.000 0.806 46 K CB 2.000 34.477 32.500 -0.038 0.000 1.227 46 K HN 0.708 nan 8.250 nan 0.000 0.430 47 L N 1.229 122.433 121.223 -0.032 0.000 2.381 47 L HA 0.700 5.041 4.340 0.002 0.000 0.274 47 L C -1.246 175.593 176.870 -0.051 0.000 0.988 47 L CA -0.246 54.568 54.840 -0.043 0.000 0.824 47 L CB 1.726 43.781 42.059 -0.007 0.000 1.263 47 L HN 0.781 nan 8.230 nan 0.000 0.410 48 A N 3.816 126.587 122.820 -0.081 0.000 2.423 48 A HA 1.018 5.340 4.320 0.002 0.000 0.304 48 A C -1.220 176.333 177.584 -0.051 0.000 1.104 48 A CA -0.120 51.882 52.037 -0.059 0.000 0.757 48 A CB 1.694 20.641 19.000 -0.090 0.000 1.313 48 A HN 1.140 nan 8.150 nan 0.000 0.423 49 A N -0.088 122.738 122.820 0.009 0.000 2.401 49 A HA 0.913 5.235 4.320 0.002 0.000 0.310 49 A C -0.377 177.233 177.584 0.044 0.000 1.075 49 A CA -0.027 52.023 52.037 0.021 0.000 0.746 49 A CB 1.519 20.569 19.000 0.084 0.000 1.277 49 A HN 2.458 nan 8.150 nan 0.000 0.425 50 A N 2.832 125.649 122.820 -0.004 0.000 2.381 50 A HA 0.851 5.172 4.320 0.002 0.000 0.299 50 A C -3.079 174.456 177.584 -0.082 0.000 1.049 50 A CA -1.643 50.377 52.037 -0.027 0.000 0.715 50 A CB 1.386 20.349 19.000 -0.061 0.000 1.222 50 A HN 0.571 nan 8.150 nan 0.000 0.428 51 P HA 0.172 nan 4.420 nan 0.000 0.275 51 P C -0.640 176.594 177.300 -0.109 0.000 1.228 51 P CA 0.183 63.269 63.100 -0.024 0.000 0.786 51 P CB 0.638 32.365 31.700 0.046 0.000 0.927 52 H N 0.481 119.562 119.070 0.019 0.000 2.544 52 H HA 0.375 4.933 4.556 0.002 0.000 0.365 52 H C 0.650 175.989 175.328 0.019 0.000 1.268 52 H CA 0.529 56.575 56.048 -0.003 0.000 1.400 52 H CB 1.153 30.898 29.762 -0.028 0.000 1.538 52 H HN 0.479 nan 8.280 nan 0.000 0.597 53 T N -1.689 112.973 114.554 0.181 0.000 2.901 53 T HA 0.608 4.959 4.350 0.002 0.000 0.293 53 T C -0.248 174.528 174.700 0.127 0.000 1.084 53 T CA -0.843 61.355 62.100 0.164 0.000 1.008 53 T CB 1.244 70.254 68.868 0.237 0.000 1.170 53 T HN 0.453 nan 8.240 nan 0.000 0.509 54 V N -1.158 118.815 119.914 0.099 0.000 3.102 54 V HA 0.826 4.947 4.120 0.002 0.000 0.312 54 V C -0.775 175.282 176.094 -0.062 0.000 1.135 54 V CA -1.179 61.101 62.300 -0.033 0.000 1.022 54 V CB 1.766 33.569 31.823 -0.033 0.000 1.056 54 V HN 1.359 nan 8.190 nan 0.000 0.436 55 H N 1.492 120.491 119.070 -0.117 0.000 2.797 55 H HA 0.813 5.370 4.556 0.002 0.000 0.372 55 H C -1.424 173.737 175.328 -0.278 0.000 1.168 55 H CA -1.382 54.395 56.048 -0.453 0.000 1.163 55 H CB 2.312 31.564 29.762 -0.850 0.000 1.778 55 H HN 0.675 nan 8.280 nan 0.000 0.551 56 M N 2.331 121.813 119.600 -0.197 0.000 2.395 56 M HA 0.258 4.739 4.480 0.002 0.000 0.307 56 M C 0.108 176.245 176.300 -0.271 0.000 1.091 56 M CA -0.656 54.545 55.300 -0.164 0.000 0.919 56 M CB 2.638 35.178 32.600 -0.101 0.000 1.662 56 M HN 0.719 nan 8.290 nan 0.000 0.440 57 M N 0.924 120.224 119.600 -0.500 0.000 2.612 57 M HA -0.288 4.193 4.480 0.002 0.000 0.194 57 M C -0.552 175.435 176.300 -0.522 0.000 0.530 57 M CA 0.578 55.323 55.300 -0.925 0.000 0.548 57 M CB -1.854 30.481 32.600 -0.442 0.000 2.013 57 M HN 0.839 nan 8.290 nan 0.000 0.711 58 D N -1.706 118.504 120.400 -0.317 0.000 3.059 58 D HA -0.189 4.452 4.640 0.002 0.000 0.222 58 D C 0.652 176.867 176.300 -0.142 0.000 1.185 58 D CA 1.710 55.606 54.000 -0.174 0.000 0.904 58 D CB -1.103 39.707 40.800 0.017 0.000 1.122 58 D HN 0.719 nan 8.370 nan 0.000 0.410 59 S N -1.551 114.048 115.700 -0.169 0.000 2.787 59 S HA 0.430 4.901 4.470 0.002 0.000 0.255 59 S C 0.703 175.307 174.600 0.007 0.000 1.051 59 S CA -0.018 58.166 58.200 -0.027 0.000 1.124 59 S CB 2.131 65.323 63.200 -0.014 0.000 1.104 59 S HN 0.446 nan 8.310 nan 0.000 0.623 60 G N 0.906 109.589 108.800 -0.194 0.000 2.620 60 G HA2 0.689 4.650 3.960 0.002 0.000 0.301 60 G HA3 0.689 4.650 3.960 0.002 0.000 0.301 60 G C -1.577 173.109 174.900 -0.357 0.000 1.347 60 G CA -0.501 44.547 45.100 -0.088 0.000 0.971 60 G HN 0.110 nan 8.290 nan 0.000 0.488 61 F N 0.308 120.285 119.950 0.045 0.000 2.540 61 F HA 0.585 5.114 4.527 0.002 0.000 0.317 61 F C -0.009 175.831 175.800 0.067 0.000 1.104 61 F CA -0.831 57.215 58.000 0.078 0.000 0.913 61 F CB 2.461 41.510 39.000 0.081 0.000 1.170 61 F HN 0.108 nan 8.300 nan 0.000 0.450 62 L N 3.131 124.458 121.223 0.173 0.000 2.333 62 L HA 0.729 5.071 4.340 0.002 0.000 0.280 62 L C -0.074 176.882 176.870 0.144 0.000 1.004 62 L CA -1.049 53.864 54.840 0.122 0.000 0.820 62 L CB 1.737 43.828 42.059 0.054 0.000 1.247 62 L HN 0.773 nan 8.230 nan 0.000 0.416 63 A N 5.171 128.074 122.820 0.139 0.000 2.409 63 A HA 0.638 4.960 4.320 0.002 0.000 0.262 63 A C -0.168 177.476 177.584 0.100 0.000 1.113 63 A CA -0.284 51.816 52.037 0.105 0.000 0.790 63 A CB 0.145 19.192 19.000 0.078 0.000 1.046 63 A HN 0.722 nan 8.150 nan 0.000 0.496 64 I N -0.021 120.611 120.570 0.102 0.000 3.237 64 I HA 0.494 4.665 4.170 0.002 0.000 0.308 64 I C 0.351 176.535 176.117 0.111 0.000 1.093 64 I CA -1.284 60.075 61.300 0.099 0.000 1.001 64 I CB 1.720 39.770 38.000 0.084 0.000 1.245 64 I HN 0.587 nan 8.210 nan 0.000 0.485 65 N N 2.328 121.091 118.700 0.105 0.000 3.111 65 N HA 0.148 4.889 4.740 0.002 0.000 0.302 65 N C -0.794 174.798 175.510 0.136 0.000 1.317 65 N CA -0.231 52.899 53.050 0.133 0.000 1.151 65 N CB -0.223 38.334 38.487 0.118 0.000 1.456 65 N HN 0.499 nan 8.380 nan 0.000 0.547 66 R N 0.961 121.552 120.500 0.151 0.000 2.604 66 R HA 0.358 4.700 4.340 0.002 0.000 0.281 66 R C -0.472 175.974 176.300 0.243 0.000 1.020 66 R CA -0.419 55.784 56.100 0.171 0.000 0.899 66 R CB 1.974 32.346 30.300 0.120 0.000 1.205 66 R HN 0.540 nan 8.270 nan 0.000 0.450 67 Q N 0.635 120.567 119.800 0.219 0.000 2.435 67 Q HA 0.301 4.642 4.340 0.002 0.000 0.282 67 Q C -0.940 175.072 176.000 0.020 0.000 1.020 67 Q CA -0.691 55.156 55.803 0.074 0.000 0.820 67 Q CB 1.693 30.471 28.738 0.066 0.000 1.436 67 Q HN 0.581 nan 8.270 nan 0.000 0.395 68 C N 2.719 121.924 119.300 -0.159 0.000 2.452 68 C HA 0.707 5.168 4.460 0.002 0.000 0.379 68 C C -0.264 174.692 174.990 -0.057 0.000 1.275 68 C CA -0.284 58.693 59.018 -0.068 0.000 2.056 68 C CB -0.896 26.761 27.740 -0.138 0.000 2.506 68 C HN 0.682 nan 8.230 nan 0.000 0.560 69 L N 6.185 127.384 121.223 -0.039 0.000 2.346 69 L HA 0.722 5.063 4.340 0.002 0.000 0.276 69 L C -0.595 176.175 176.870 -0.166 0.000 1.006 69 L CA -0.600 54.183 54.840 -0.096 0.000 0.817 69 L CB 1.832 43.807 42.059 -0.139 0.000 1.272 69 L HN 0.372 nan 8.230 nan 0.000 0.421 70 V N 2.756 122.530 119.914 -0.233 0.000 2.531 70 V HA 0.386 4.507 4.120 0.002 0.000 0.301 70 V C -0.386 175.524 176.094 -0.307 0.000 1.034 70 V CA -0.760 61.277 62.300 -0.438 0.000 0.865 70 V CB 2.060 33.571 31.823 -0.521 0.000 0.995 70 V HN 0.640 nan 8.190 nan 0.000 0.424 71 K N 3.025 123.236 120.400 -0.315 0.000 2.244 71 K HA 0.775 5.097 4.320 0.002 0.000 0.260 71 K C -0.170 176.326 176.600 -0.173 0.000 0.951 71 K CA -0.346 55.855 56.287 -0.143 0.000 0.826 71 K CB 1.783 34.298 32.500 0.025 0.000 1.108 71 K HN 0.903 nan 8.250 nan 0.000 0.433 72 G N 3.146 111.884 108.800 -0.103 0.000 2.662 72 G HA2 0.402 4.364 3.960 0.002 0.000 0.302 72 G HA3 0.402 4.364 3.960 0.002 0.000 0.302 72 G C -1.778 173.179 174.900 0.095 0.000 1.389 72 G CA -0.553 44.519 45.100 -0.046 0.000 0.998 72 G HN 0.520 nan 8.290 nan 0.000 0.502 73 K N 1.143 121.659 120.400 0.194 0.000 2.482 73 K HA 0.672 4.993 4.320 0.002 0.000 0.251 73 K C -0.259 176.431 176.600 0.150 0.000 0.936 73 K CA -0.740 55.647 56.287 0.167 0.000 0.791 73 K CB 2.100 34.647 32.500 0.079 0.000 1.213 73 K HN 0.686 nan 8.250 nan 0.000 0.428 74 A N 4.709 127.501 122.820 -0.045 0.000 2.409 74 A HA 0.285 4.606 4.320 0.002 0.000 0.262 74 A C 0.898 178.367 177.584 -0.191 0.000 1.113 74 A CA -0.427 51.350 52.037 -0.432 0.000 0.790 74 A CB -0.393 18.309 19.000 -0.497 0.000 1.046 74 A HN 0.858 nan 8.150 nan 0.000 0.496 75 I N -0.322 120.145 120.570 -0.171 0.000 4.035 75 I HA 0.405 4.577 4.170 0.002 0.000 0.321 75 I C -0.353 175.712 176.117 -0.086 0.000 1.289 75 I CA 0.192 61.444 61.300 -0.081 0.000 1.236 75 I CB -0.012 37.970 38.000 -0.031 0.000 1.076 75 I HN 0.349 nan 8.210 nan 0.000 0.418 76 L N 1.940 123.089 121.223 -0.124 0.000 2.470 76 L HA 0.570 4.911 4.340 0.002 0.000 0.268 76 L C -0.158 176.646 176.870 -0.111 0.000 0.964 76 L CA -0.704 54.080 54.840 -0.094 0.000 0.839 76 L CB 2.166 44.182 42.059 -0.072 0.000 1.276 76 L HN 0.038 nan 8.230 nan 0.000 0.403 77 A N 4.141 126.915 122.820 -0.077 0.000 3.135 77 A HA 0.457 4.778 4.320 0.002 0.000 0.253 77 A C 0.223 177.789 177.584 -0.031 0.000 1.638 77 A CA -0.158 51.843 52.037 -0.061 0.000 1.295 77 A CB -0.634 18.339 19.000 -0.045 0.000 1.106 77 A HN 0.776 nan 8.150 nan 0.000 0.648 78 R N -1.128 119.356 120.500 -0.026 0.000 2.739 78 R HA 0.569 4.911 4.340 0.002 0.000 0.271 78 R C -0.796 175.520 176.300 0.026 0.000 1.010 78 R CA -0.901 55.200 56.100 0.001 0.000 0.897 78 R CB 0.517 30.811 30.300 -0.010 0.000 1.236 78 R HN 0.046 nan 8.270 nan 0.000 0.466 79 E N 2.177 122.408 120.200 0.052 0.000 2.480 79 E HA 0.127 4.478 4.350 0.002 0.000 0.258 79 E C -2.083 174.537 176.600 0.034 0.000 0.984 79 E CA -1.233 55.217 56.400 0.082 0.000 0.930 79 E CB 0.591 30.345 29.700 0.090 0.000 0.936 79 E HN 0.377 nan 8.360 nan 0.000 0.466 80 P HA 0.036 nan 4.420 nan 0.000 0.271 80 P C -0.222 177.061 177.300 -0.029 0.000 1.216 80 P CA -0.025 63.047 63.100 -0.045 0.000 0.776 80 P CB 0.703 32.363 31.700 -0.066 0.000 0.881 81 K N 0.734 121.103 120.400 -0.052 0.000 2.211 81 K HA 0.019 4.340 4.320 0.002 0.000 0.203 81 K C 0.761 177.351 176.600 -0.017 0.000 1.050 81 K CA 1.019 57.289 56.287 -0.027 0.000 0.945 81 K CB -0.042 32.439 32.500 -0.031 0.000 0.732 81 K HN 0.677 nan 8.250 nan 0.000 0.451 82 S N -1.910 113.772 115.700 -0.030 0.000 2.645 82 S HA 0.043 4.515 4.470 0.002 0.000 0.268 82 S C 0.538 175.143 174.600 0.007 0.000 1.110 82 S CA -0.360 57.841 58.200 0.002 0.000 0.823 82 S CB 1.008 64.212 63.200 0.007 0.000 1.091 82 S HN 0.049 nan 8.310 nan 0.000 0.466 83 S N 0.818 116.565 115.700 0.078 0.000 2.507 83 S HA -0.048 4.423 4.470 0.002 0.000 0.235 83 S C 1.033 175.733 174.600 0.166 0.000 0.988 83 S CA 0.905 59.219 58.200 0.190 0.000 0.944 83 S CB -0.828 62.470 63.200 0.162 0.000 0.762 83 S HN 0.648 nan 8.310 nan 0.000 0.526 84 N N 1.556 120.294 118.700 0.064 0.000 2.494 84 N HA 0.045 4.786 4.740 0.002 0.000 0.182 84 N C 1.474 176.985 175.510 0.000 0.000 1.076 84 N CA 0.531 53.610 53.050 0.047 0.000 0.908 84 N CB -0.203 38.302 38.487 0.030 0.000 0.967 84 N HN 0.666 nan 8.380 nan 0.000 0.449 85 E N 0.034 120.175 120.200 -0.099 0.000 2.152 85 E HA -0.066 4.285 4.350 0.002 0.000 0.192 85 E C -0.089 176.411 176.600 -0.166 0.000 0.983 85 E CA 0.286 56.587 56.400 -0.166 0.000 0.818 85 E CB 0.185 29.738 29.700 -0.245 0.000 0.758 85 E HN 0.428 nan 8.360 nan 0.000 0.467 86 H N 0.170 119.278 119.070 0.064 0.000 2.897 86 H HA 0.043 4.601 4.556 0.002 0.000 0.347 86 H C 0.166 175.538 175.328 0.073 0.000 1.068 86 H CA 0.562 56.661 56.048 0.086 0.000 1.426 86 H CB 0.357 30.189 29.762 0.117 0.000 1.410 86 H HN 0.099 nan 8.280 nan 0.000 0.597 87 M N 4.097 123.806 119.600 0.182 0.000 2.084 87 M HA 0.249 4.730 4.480 0.002 0.000 0.351 87 M C 0.088 176.466 176.300 0.131 0.000 1.240 87 M CA 0.061 55.433 55.300 0.121 0.000 1.083 87 M CB 0.470 33.121 32.600 0.085 0.000 1.593 87 M HN 0.295 nan 8.290 nan 0.000 0.463 88 I N 2.789 123.433 120.570 0.123 0.000 2.337 88 I HA 0.152 4.323 4.170 0.002 0.000 0.285 88 I C 0.172 176.349 176.117 0.101 0.000 1.041 88 I CA -0.674 60.709 61.300 0.139 0.000 1.199 88 I CB 0.817 38.911 38.000 0.156 0.000 1.370 88 I HN 0.591 nan 8.210 nan 0.000 0.470 89 D N 5.339 125.788 120.400 0.082 0.000 2.346 89 D HA -0.090 4.552 4.640 0.002 0.000 0.236 89 D C 0.050 176.388 176.300 0.062 0.000 1.259 89 D CA 0.144 54.179 54.000 0.060 0.000 0.898 89 D CB 0.744 41.566 40.800 0.037 0.000 1.178 89 D HN 0.363 nan 8.370 nan 0.000 0.457 90 D N 1.702 122.135 120.400 0.055 0.000 2.659 90 D HA -0.074 4.567 4.640 0.002 0.000 0.275 90 D C 0.098 176.432 176.300 0.058 0.000 1.407 90 D CA 0.484 54.516 54.000 0.053 0.000 1.033 90 D CB -0.175 40.660 40.800 0.058 0.000 1.139 90 D HN 0.309 nan 8.370 nan 0.000 0.565 91 L N 3.758 125.011 121.223 0.050 0.000 2.456 91 L HA 0.081 4.422 4.340 0.002 0.000 0.272 91 L C -1.660 175.263 176.870 0.087 0.000 1.189 91 L CA -1.466 53.403 54.840 0.048 0.000 0.846 91 L CB 0.045 42.110 42.059 0.010 0.000 1.111 91 L HN 0.065 nan 8.230 nan 0.000 0.475 92 P HA -0.067 nan 4.420 nan 0.000 0.264 92 P C -0.808 176.622 177.300 0.216 0.000 1.183 92 P CA -0.087 63.088 63.100 0.125 0.000 0.763 92 P CB 0.358 32.111 31.700 0.089 0.000 0.807 93 K N 4.581 125.067 120.400 0.143 0.000 2.447 93 K HA 0.073 4.394 4.320 0.002 0.000 0.281 93 K C 0.122 176.831 176.600 0.182 0.000 1.031 93 K CA 0.656 57.006 56.287 0.105 0.000 1.019 93 K CB -0.149 32.383 32.500 0.053 0.000 0.918 93 K HN 0.659 nan 8.250 nan 0.000 0.476 94 H N 0.674 119.743 119.070 -0.002 0.000 2.967 94 H HA 0.447 5.004 4.556 0.002 0.000 0.318 94 H C -1.288 174.052 175.328 0.020 0.000 1.375 94 H CA -0.788 55.264 56.048 0.006 0.000 1.132 94 H CB 0.375 30.132 29.762 -0.009 0.000 1.848 94 H HN 0.560 nan 8.280 nan 0.000 0.524 95 A N 0.910 123.781 122.820 0.085 0.000 2.546 95 A HA 0.170 4.491 4.320 0.002 0.000 0.243 95 A C -0.157 177.501 177.584 0.124 0.000 1.063 95 A CA 0.750 52.845 52.037 0.098 0.000 0.757 95 A CB -1.163 17.972 19.000 0.226 0.000 0.991 95 A HN 0.901 nan 8.150 nan 0.000 0.503 96 H N 0.699 119.703 119.070 -0.110 0.000 2.713 96 H HA -0.183 4.374 4.556 0.002 0.000 0.311 96 H C 0.554 175.794 175.328 -0.145 0.000 1.175 96 H CA 1.237 57.234 56.048 -0.085 0.000 1.143 96 H CB -1.593 28.151 29.762 -0.031 0.000 1.434 96 H HN 0.927 nan 8.280 nan 0.000 0.418 97 D N -0.743 119.467 120.400 -0.317 0.000 2.309 97 D HA -0.147 4.494 4.640 0.002 0.000 0.212 97 D C 1.715 177.925 176.300 -0.149 0.000 0.968 97 D CA 0.776 54.485 54.000 -0.484 0.000 0.882 97 D CB 0.150 40.523 40.800 -0.711 0.000 0.918 97 D HN 0.413 nan 8.370 nan 0.000 0.503 98 Q N -0.266 119.493 119.800 -0.069 0.000 2.172 98 Q HA -0.127 4.215 4.340 0.002 0.000 0.200 98 Q C 1.986 178.010 176.000 0.040 0.000 0.964 98 Q CA 0.962 56.757 55.803 -0.014 0.000 0.855 98 Q CB -0.660 28.079 28.738 0.002 0.000 0.918 98 Q HN 0.665 nan 8.270 nan 0.000 0.444 99 H N 0.149 119.209 119.070 -0.017 0.000 2.389 99 H HA -0.050 4.507 4.556 0.002 0.000 0.299 99 H C 1.217 176.476 175.328 -0.115 0.000 1.081 99 H CA 1.627 57.666 56.048 -0.016 0.000 1.345 99 H CB 0.643 30.427 29.762 0.038 0.000 1.393 99 H HN 0.163 nan 8.280 nan 0.000 0.520 100 T N 1.722 116.224 114.554 -0.086 0.000 2.746 100 T HA -0.149 4.202 4.350 0.002 0.000 0.267 100 T C 2.082 176.629 174.700 -0.254 0.000 1.039 100 T CA 1.046 63.036 62.100 -0.183 0.000 1.142 100 T CB -0.363 68.536 68.868 0.051 0.000 0.866 100 T HN 0.130 nan 8.240 nan 0.000 0.444 101 L N 1.283 122.411 121.223 -0.158 0.000 2.046 101 L HA -0.035 4.307 4.340 0.002 0.000 0.208 101 L C 2.494 179.283 176.870 -0.136 0.000 1.077 101 L CA 1.625 56.389 54.840 -0.127 0.000 0.747 101 L CB -0.946 41.078 42.059 -0.058 0.000 0.896 101 L HN 0.115 nan 8.230 nan 0.000 0.432 102 S N -0.419 115.185 115.700 -0.159 0.000 2.368 102 S HA -0.144 4.327 4.470 0.002 0.000 0.225 102 S C 1.970 176.386 174.600 -0.306 0.000 1.030 102 S CA 1.698 59.830 58.200 -0.114 0.000 0.999 102 S CB -0.418 62.786 63.200 0.007 0.000 0.844 102 S HN 0.469 nan 8.310 nan 0.000 0.459 103 I N 1.316 121.444 120.570 -0.736 0.000 2.179 103 I HA -0.185 3.987 4.170 0.002 0.000 0.242 103 I C 2.083 178.006 176.117 -0.323 0.000 1.088 103 I CA 1.090 61.839 61.300 -0.918 0.000 1.357 103 I CB -0.404 37.040 38.000 -0.926 0.000 1.051 103 I HN 0.226 nan 8.210 nan 0.000 0.409 104 L N 0.070 121.151 121.223 -0.237 0.000 2.046 104 L HA -0.197 4.144 4.340 0.002 0.000 0.208 104 L C 2.832 179.741 176.870 0.065 0.000 1.077 104 L CA 1.135 55.938 54.840 -0.062 0.000 0.747 104 L CB -0.639 41.358 42.059 -0.102 0.000 0.896 104 L HN 0.210 nan 8.230 nan 0.000 0.432 105 R N 0.013 120.535 120.500 0.036 0.000 2.091 105 R HA -0.204 4.137 4.340 0.002 0.000 0.238 105 R C 1.834 178.204 176.300 0.117 0.000 1.136 105 R CA 1.857 58.012 56.100 0.092 0.000 0.959 105 R CB -0.846 29.506 30.300 0.085 0.000 0.856 105 R HN 0.415 nan 8.270 nan 0.000 0.437 106 D N -0.208 120.280 120.400 0.146 0.000 2.117 106 D HA -0.152 4.489 4.640 0.002 0.000 0.198 106 D C 1.722 178.121 176.300 0.165 0.000 0.982 106 D CA 0.697 54.814 54.000 0.194 0.000 0.828 106 D CB -0.096 40.934 40.800 0.383 0.000 0.967 106 D HN 0.102 nan 8.370 nan 0.000 0.464 107 F N 0.883 120.845 119.950 0.019 0.000 2.102 107 F HA -0.084 4.445 4.527 0.002 0.000 0.298 107 F C 1.952 177.748 175.800 -0.007 0.000 1.105 107 F CA 1.308 59.305 58.000 -0.005 0.000 1.239 107 F CB -0.326 38.652 39.000 -0.037 0.000 0.991 107 F HN 0.009 nan 8.300 nan 0.000 0.474 108 I N 0.252 120.839 120.570 0.027 0.000 2.208 108 I HA -0.311 3.860 4.170 0.002 0.000 0.245 108 I C 2.157 178.204 176.117 -0.116 0.000 1.097 108 I CA 1.924 63.163 61.300 -0.100 0.000 1.363 108 I CB -0.625 37.361 38.000 -0.023 0.000 1.051 108 I HN 0.181 nan 8.210 nan 0.000 0.413 109 D N 0.644 121.026 120.400 -0.030 0.000 2.149 109 D HA -0.234 4.407 4.640 0.002 0.000 0.198 109 D C 2.180 178.432 176.300 -0.080 0.000 0.990 109 D CA 1.468 55.458 54.000 -0.017 0.000 0.839 109 D CB 0.032 40.847 40.800 0.026 0.000 0.948 109 D HN 0.337 nan 8.370 nan 0.000 0.460 110 Q N -0.631 119.087 119.800 -0.136 0.000 2.369 110 Q HA 0.016 4.357 4.340 0.002 0.000 0.206 110 Q C 2.098 177.956 176.000 -0.236 0.000 0.963 110 Q CA 0.328 56.029 55.803 -0.169 0.000 0.894 110 Q CB 0.176 28.815 28.738 -0.166 0.000 0.965 110 Q HN 0.426 nan 8.270 nan 0.000 0.475 111 L N 0.483 121.512 121.223 -0.323 0.000 2.478 111 L HA -0.029 4.312 4.340 0.002 0.000 0.223 111 L C 0.163 176.920 176.870 -0.188 0.000 1.140 111 L CA 0.329 54.999 54.840 -0.284 0.000 0.842 111 L CB -0.083 41.772 42.059 -0.339 0.000 0.953 111 L HN 0.142 nan 8.230 nan 0.000 0.452 112 K N 1.319 121.616 120.400 -0.171 0.000 3.419 112 K HA -0.176 4.145 4.320 0.002 0.000 0.272 112 K C -0.355 176.017 176.600 -0.379 0.000 0.973 112 K CA 0.192 56.363 56.287 -0.194 0.000 0.749 112 K CB -1.732 30.687 32.500 -0.134 0.000 1.403 112 K HN 0.296 nan 8.250 nan 0.000 0.456 113 L N 1.188 122.259 121.223 -0.254 0.000 2.452 113 L HA 0.071 4.413 4.340 0.002 0.000 0.267 113 L C 1.653 178.346 176.870 -0.295 0.000 1.188 113 L CA -0.279 54.435 54.840 -0.210 0.000 0.821 113 L CB 0.303 42.378 42.059 0.026 0.000 1.102 113 L HN 0.324 nan 8.230 nan 0.000 0.470 114 H N 0.763 119.921 119.070 0.147 0.000 2.592 114 H HA 0.355 4.913 4.556 0.002 0.000 0.279 114 H C -0.502 174.875 175.328 0.081 0.000 1.089 114 H CA -0.108 55.998 56.048 0.096 0.000 1.150 114 H CB 0.409 30.208 29.762 0.061 0.000 1.575 114 H HN 0.552 nan 8.280 nan 0.000 0.547 115 N N 0.262 119.077 118.700 0.192 0.000 2.525 115 N HA 0.229 4.970 4.740 0.002 0.000 0.270 115 N C -0.786 174.751 175.510 0.045 0.000 1.321 115 N CA -0.550 52.500 53.050 0.001 0.000 0.797 115 N CB 3.382 41.726 38.487 -0.238 0.000 1.529 115 N HN -0.202 nan 8.380 nan 0.000 0.491 116 V N 1.947 121.796 119.914 -0.108 0.000 2.427 116 V HA 0.425 4.546 4.120 0.002 0.000 0.286 116 V C -0.909 175.143 176.094 -0.070 0.000 1.034 116 V CA -0.286 62.021 62.300 0.013 0.000 0.893 116 V CB 0.122 31.887 31.823 -0.096 0.000 0.982 116 V HN 0.515 nan 8.190 nan 0.000 0.452 117 Y N 2.032 122.556 120.300 0.374 0.000 2.587 117 Y HA 0.560 5.112 4.550 0.002 0.000 0.337 117 Y C 0.425 176.405 175.900 0.133 0.000 1.065 117 Y CA -1.226 56.976 58.100 0.171 0.000 1.126 117 Y CB 1.578 40.073 38.460 0.058 0.000 1.279 117 Y HN 0.700 nan 8.280 nan 0.000 0.489 118 E N 1.742 122.083 120.200 0.236 0.000 2.145 118 E HA 0.659 5.010 4.350 0.002 0.000 0.270 118 E C -1.557 175.099 176.600 0.094 0.000 0.906 118 E CA -0.459 56.022 56.400 0.136 0.000 0.761 118 E CB 1.371 31.122 29.700 0.084 0.000 1.116 118 E HN 0.537 nan 8.360 nan 0.000 0.408 119 I N 2.875 123.469 120.570 0.041 0.000 2.509 119 I HA 0.334 4.506 4.170 0.002 0.000 0.293 119 I C -0.915 175.104 176.117 -0.163 0.000 1.020 119 I CA -1.070 60.166 61.300 -0.106 0.000 1.088 119 I CB 1.897 39.816 38.000 -0.136 0.000 1.267 119 I HN 0.513 nan 8.210 nan 0.000 0.430 120 N N 5.047 123.536 118.700 -0.352 0.000 2.314 120 N HA 0.602 5.343 4.740 0.002 0.000 0.294 120 N C -1.430 173.576 175.510 -0.840 0.000 1.029 120 N CA -0.431 52.344 53.050 -0.458 0.000 0.845 120 N CB 1.632 39.864 38.487 -0.425 0.000 1.321 120 N HN 0.274 nan 8.380 nan 0.000 0.481 121 F N 1.738 121.305 119.950 -0.639 0.000 2.469 121 F HA 0.506 5.034 4.527 0.002 0.000 0.332 121 F C -0.626 174.748 175.800 -0.711 0.000 1.103 121 F CA -0.508 57.158 58.000 -0.557 0.000 0.979 121 F CB 0.967 39.798 39.000 -0.282 0.000 1.137 121 F HN 0.331 nan 8.300 nan 0.000 0.463 122 Y N 0.720 121.005 120.300 -0.025 0.000 2.442 122 Y HA 0.310 4.862 4.550 0.002 0.000 0.344 122 Y C -0.306 175.585 175.900 -0.015 0.000 0.976 122 Y CA -2.015 56.036 58.100 -0.082 0.000 1.040 122 Y CB 1.318 39.551 38.460 -0.378 0.000 1.228 122 Y HN 0.563 nan 8.280 nan 0.000 0.451 123 D N 1.784 122.300 120.400 0.193 0.000 2.735 123 D HA -0.147 4.495 4.640 0.002 0.000 0.235 123 D C -2.095 174.319 176.300 0.190 0.000 1.175 123 D CA 0.491 54.584 54.000 0.155 0.000 0.683 123 D CB -0.477 40.417 40.800 0.157 0.000 1.008 123 D HN 0.445 nan 8.370 nan 0.000 0.416 124 P HA -0.020 nan 4.420 nan 0.000 0.249 124 P C 0.767 178.109 177.300 0.069 0.000 1.229 124 P CA 0.103 63.250 63.100 0.078 0.000 0.788 124 P CB 0.515 32.162 31.700 -0.088 0.000 1.072 125 L N 1.335 122.534 121.223 -0.040 0.000 2.312 125 L HA 0.250 4.592 4.340 0.002 0.000 0.281 125 L C 1.019 177.613 176.870 -0.460 0.000 1.070 125 L CA -0.895 53.842 54.840 -0.172 0.000 0.805 125 L CB 0.507 42.487 42.059 -0.130 0.000 1.174 125 L HN -0.074 nan 8.230 nan 0.000 0.434 126 D N 0.657 120.787 120.400 -0.450 0.000 2.440 126 D HA 0.074 4.716 4.640 0.002 0.000 0.269 126 D C 0.938 176.962 176.300 -0.461 0.000 1.249 126 D CA -0.599 53.026 54.000 -0.624 0.000 1.055 126 D CB 0.420 41.051 40.800 -0.283 0.000 1.104 126 D HN 0.331 nan 8.370 nan 0.000 0.561 127 S N -1.205 114.185 115.700 -0.517 0.000 2.419 127 S HA -0.118 4.354 4.470 0.002 0.000 0.235 127 S C 1.802 176.044 174.600 -0.597 0.000 1.019 127 S CA 1.174 58.962 58.200 -0.686 0.000 0.982 127 S CB -0.348 62.106 63.200 -1.244 0.000 0.789 127 S HN 0.486 nan 8.310 nan 0.000 0.490 128 S N -0.280 115.196 115.700 -0.374 0.000 2.527 128 S HA 0.316 4.787 4.470 0.002 0.000 0.222 128 S C 1.566 176.200 174.600 0.056 0.000 0.985 128 S CA 0.544 58.754 58.200 0.016 0.000 0.921 128 S CB 0.266 63.632 63.200 0.276 0.000 0.772 128 S HN 0.732 nan 8.310 nan 0.000 0.529 129 G N 1.751 110.514 108.800 -0.062 0.000 2.157 129 G HA2 -0.263 3.698 3.960 0.002 0.000 0.239 129 G HA3 -0.263 3.698 3.960 0.002 0.000 0.239 129 G C -0.001 174.870 174.900 -0.048 0.000 0.982 129 G CA 0.164 45.244 45.100 -0.034 0.000 0.650 129 G HN 0.501 nan 8.290 nan 0.000 0.527 130 K N 0.725 121.069 120.400 -0.093 0.000 2.143 130 K HA 0.583 4.905 4.320 0.002 0.000 0.272 130 K C 0.700 177.205 176.600 -0.158 0.000 1.001 130 K CA -1.009 55.190 56.287 -0.147 0.000 0.915 130 K CB 0.532 32.866 32.500 -0.276 0.000 1.047 130 K HN 0.056 nan 8.250 nan 0.000 0.458 131 L N 3.662 124.783 121.223 -0.171 0.000 2.513 131 L HA 0.125 4.466 4.340 0.002 0.000 0.272 131 L C -0.736 176.042 176.870 -0.153 0.000 1.187 131 L CA 0.659 55.360 54.840 -0.230 0.000 0.895 131 L CB 0.192 42.064 42.059 -0.312 0.000 1.147 131 L HN 0.805 nan 8.230 nan 0.000 0.483 132 A N 5.729 128.493 122.820 -0.093 0.000 2.322 132 A HA 0.439 4.760 4.320 0.002 0.000 0.327 132 A C 0.926 178.439 177.584 -0.118 0.000 1.394 132 A CA -0.599 51.410 52.037 -0.046 0.000 0.921 132 A CB 0.794 19.866 19.000 0.120 0.000 1.153 132 A HN 0.689 nan 8.150 nan 0.000 0.523 133 V N 3.542 123.363 119.914 -0.156 0.000 2.343 133 V HA -0.248 3.873 4.120 0.002 0.000 0.247 133 V C 2.321 178.278 176.094 -0.228 0.000 1.051 133 V CA 2.345 64.517 62.300 -0.213 0.000 1.036 133 V CB -0.786 30.910 31.823 -0.212 0.000 0.654 133 V HN 0.916 nan 8.190 nan 0.000 0.451 134 I N 0.159 120.614 120.570 -0.191 0.000 2.127 134 I HA -0.187 3.984 4.170 0.002 0.000 0.241 134 I C -0.151 175.846 176.117 -0.200 0.000 1.075 134 I CA 1.888 63.066 61.300 -0.203 0.000 1.334 134 I CB -1.464 36.432 38.000 -0.173 0.000 1.040 134 I HN 0.375 nan 8.210 nan 0.000 0.405 135 P HA -0.118 nan 4.420 nan 0.000 0.219 135 P C 1.833 179.039 177.300 -0.156 0.000 1.150 135 P CA 1.473 64.454 63.100 -0.198 0.000 0.814 135 P CB -0.018 31.477 31.700 -0.342 0.000 0.787 136 M N -1.363 118.145 119.600 -0.154 0.000 2.086 136 M HA -0.129 4.352 4.480 0.002 0.000 0.261 136 M C 2.037 178.297 176.300 -0.067 0.000 1.067 136 M CA 1.840 57.105 55.300 -0.059 0.000 1.116 136 M CB -0.929 31.566 32.600 -0.175 0.000 1.348 136 M HN -0.088 nan 8.290 nan 0.000 0.407 137 L N -0.371 120.675 121.223 -0.296 0.000 2.093 137 L HA -0.167 4.174 4.340 0.002 0.000 0.208 137 L C 2.314 179.010 176.870 -0.291 0.000 1.085 137 L CA 1.059 55.530 54.840 -0.615 0.000 0.755 137 L CB -0.607 40.775 42.059 -1.127 0.000 0.904 137 L HN 0.325 nan 8.230 nan 0.000 0.435 138 I N 0.059 120.547 120.570 -0.135 0.000 2.353 138 I HA -0.217 3.954 4.170 0.002 0.000 0.248 138 I C 2.811 179.037 176.117 0.182 0.000 1.119 138 I CA 0.979 62.334 61.300 0.092 0.000 1.417 138 I CB -0.384 37.632 38.000 0.027 0.000 1.078 138 I HN 0.176 nan 8.210 nan 0.000 0.421 139 A N 0.821 123.669 122.820 0.047 0.000 1.933 139 A HA -0.209 4.112 4.320 0.002 0.000 0.218 139 A C 2.239 179.817 177.584 -0.010 0.000 1.175 139 A CA 1.402 53.444 52.037 0.008 0.000 0.628 139 A CB -0.704 18.269 19.000 -0.044 0.000 0.814 139 A HN 0.380 nan 8.150 nan 0.000 0.444 140 L N -1.452 119.787 121.223 0.027 0.000 2.046 140 L HA -0.105 4.237 4.340 0.002 0.000 0.208 140 L C 2.149 179.087 176.870 0.113 0.000 1.077 140 L CA 2.312 57.160 54.840 0.014 0.000 0.747 140 L CB -0.893 41.251 42.059 0.141 0.000 0.896 140 L HN 0.652 nan 8.230 nan 0.000 0.432 141 W N 0.803 122.158 121.300 0.092 0.000 2.358 141 W HA -0.192 4.469 4.660 0.002 0.000 0.303 141 W C 2.253 178.766 176.519 -0.010 0.000 1.208 141 W CA 1.707 59.105 57.345 0.090 0.000 1.274 141 W CB -0.179 29.390 29.460 0.182 0.000 1.138 141 W HN -0.044 nan 8.180 nan 0.000 0.515 142 K N 0.018 120.299 120.400 -0.198 0.000 2.097 142 K HA -0.204 4.118 4.320 0.002 0.000 0.206 142 K C 2.280 178.680 176.600 -0.334 0.000 1.049 142 K CA 1.497 57.515 56.287 -0.449 0.000 0.933 142 K CB -1.581 30.803 32.500 -0.193 0.000 0.717 142 K HN 0.370 nan 8.250 nan 0.000 0.442 143 C N 1.004 120.171 119.300 -0.223 0.000 2.432 143 C HA -0.079 4.382 4.460 0.002 0.000 0.277 143 C C 2.657 177.498 174.990 -0.248 0.000 1.249 143 C CA 0.643 59.534 59.018 -0.212 0.000 1.725 143 C CB -0.592 27.017 27.740 -0.220 0.000 2.028 143 C HN 0.385 nan 8.230 nan 0.000 0.477 144 M N 0.064 119.492 119.600 -0.286 0.000 2.175 144 M HA -0.045 4.437 4.480 0.002 0.000 0.264 144 M C 2.065 178.215 176.300 -0.251 0.000 1.063 144 M CA 1.202 56.321 55.300 -0.302 0.000 1.119 144 M CB -1.651 30.779 32.600 -0.283 0.000 1.377 144 M HN 0.405 nan 8.290 nan 0.000 0.415 145 L N 0.676 121.676 121.223 -0.372 0.000 2.127 145 L HA -0.083 4.259 4.340 0.002 0.000 0.211 145 L C 2.147 178.878 176.870 -0.233 0.000 1.089 145 L CA 1.780 56.392 54.840 -0.380 0.000 0.757 145 L CB -0.609 41.023 42.059 -0.711 0.000 0.899 145 L HN 0.247 nan 8.230 nan 0.000 0.434 146 A N -2.869 119.825 122.820 -0.209 0.000 2.275 146 A HA 0.182 4.503 4.320 0.002 0.000 0.212 146 A C 2.079 179.623 177.584 -0.067 0.000 1.201 146 A CA 0.806 52.767 52.037 -0.126 0.000 0.843 146 A CB -0.162 18.766 19.000 -0.120 0.000 0.873 146 A HN 0.424 nan 8.150 nan 0.000 0.492 147 S N -0.240 115.425 115.700 -0.058 0.000 2.502 147 S HA 0.111 4.582 4.470 0.002 0.000 0.228 147 S C 0.567 175.215 174.600 0.080 0.000 1.061 147 S CA 0.411 58.631 58.200 0.033 0.000 0.935 147 S CB 0.155 63.400 63.200 0.074 0.000 0.809 147 S HN 0.848 nan 8.310 nan 0.000 0.510 148 E N 0.383 120.617 120.200 0.057 0.000 2.408 148 E HA 0.501 4.852 4.350 0.002 0.000 0.275 148 E C -1.458 175.174 176.600 0.053 0.000 0.935 148 E CA -0.862 55.590 56.400 0.087 0.000 0.775 148 E CB 1.037 30.839 29.700 0.170 0.000 1.277 148 E HN -0.191 nan 8.360 nan 0.000 0.455 149 T N 1.015 115.607 114.554 0.064 0.000 2.899 149 T HA 0.167 4.518 4.350 0.002 0.000 0.295 149 T C 0.130 174.880 174.700 0.084 0.000 1.033 149 T CA 0.990 63.120 62.100 0.050 0.000 1.084 149 T CB 0.275 69.163 68.868 0.033 0.000 0.979 149 T HN 0.942 nan 8.240 nan 0.000 0.532 150 D N -0.503 119.936 120.400 0.065 0.000 2.981 150 D HA -0.153 4.488 4.640 0.002 0.000 0.203 150 D C -0.182 176.170 176.300 0.086 0.000 1.049 150 D CA 0.252 54.303 54.000 0.086 0.000 1.003 150 D CB -1.028 39.851 40.800 0.131 0.000 1.085 150 D HN 0.329 nan 8.370 nan 0.000 0.432 151 I N 1.903 122.510 120.570 0.062 0.000 2.648 151 I HA 0.072 4.244 4.170 0.002 0.000 0.284 151 I C 1.956 178.154 176.117 0.134 0.000 1.153 151 I CA -0.343 60.997 61.300 0.066 0.000 1.426 151 I CB -0.594 37.405 38.000 -0.002 0.000 1.381 151 I HN 0.495 nan 8.210 nan 0.000 0.571 152 C N 5.077 124.483 119.300 0.176 0.000 2.741 152 C HA 0.184 4.645 4.460 0.002 0.000 0.403 152 C C 0.583 175.774 174.990 0.336 0.000 1.282 152 C CA -0.872 58.257 59.018 0.184 0.000 2.053 152 C CB -0.365 27.427 27.740 0.087 0.000 2.731 152 C HN 0.850 nan 8.230 nan 0.000 0.680 153 D N 0.503 121.029 120.400 0.209 0.000 2.451 153 D HA 0.168 4.810 4.640 0.002 0.000 0.259 153 D C 1.024 177.408 176.300 0.141 0.000 1.201 153 D CA -0.370 53.783 54.000 0.256 0.000 1.028 153 D CB 0.219 41.101 40.800 0.135 0.000 1.095 153 D HN 0.814 nan 8.370 nan 0.000 0.539 154 Q N -0.697 119.178 119.800 0.125 0.000 2.096 154 Q HA -0.250 4.092 4.340 0.002 0.000 0.204 154 Q C 1.625 177.522 176.000 -0.173 0.000 0.982 154 Q CA 1.680 57.405 55.803 -0.131 0.000 0.850 154 Q CB 0.007 28.749 28.738 0.006 0.000 0.901 154 Q HN 0.583 nan 8.270 nan 0.000 0.422 155 E N -0.627 119.527 120.200 -0.076 0.000 2.051 155 E HA -0.169 4.183 4.350 0.002 0.000 0.192 155 E C 2.057 178.600 176.600 -0.096 0.000 0.991 155 E CA 1.512 57.867 56.400 -0.075 0.000 0.799 155 E CB 0.078 29.757 29.700 -0.035 0.000 0.748 155 E HN 0.223 nan 8.360 nan 0.000 0.449 156 V N 1.543 121.406 119.914 -0.085 0.000 2.427 156 V HA -0.218 3.904 4.120 0.002 0.000 0.248 156 V C 2.307 178.310 176.094 -0.153 0.000 1.051 156 V CA 1.192 63.440 62.300 -0.088 0.000 1.048 156 V CB -0.378 31.416 31.823 -0.048 0.000 0.666 156 V HN 0.223 nan 8.190 nan 0.000 0.456 157 L N 0.532 121.591 121.223 -0.272 0.000 2.012 157 L HA -0.195 4.147 4.340 0.002 0.000 0.210 157 L C 2.388 179.103 176.870 -0.258 0.000 1.073 157 L CA 2.044 56.634 54.840 -0.417 0.000 0.748 157 L CB -0.704 40.772 42.059 -0.972 0.000 0.891 157 L HN 0.201 nan 8.230 nan 0.000 0.431 158 K N -0.947 119.312 120.400 -0.236 0.000 2.097 158 K HA -0.159 4.162 4.320 0.002 0.000 0.206 158 K C 2.356 178.894 176.600 -0.104 0.000 1.049 158 K CA 1.446 57.636 56.287 -0.162 0.000 0.933 158 K CB -0.362 32.052 32.500 -0.144 0.000 0.717 158 K HN 0.435 nan 8.250 nan 0.000 0.442 159 S N 1.044 116.689 115.700 -0.093 0.000 2.368 159 S HA -0.080 4.391 4.470 0.002 0.000 0.224 159 S C 1.930 176.505 174.600 -0.042 0.000 1.029 159 S CA 0.850 59.013 58.200 -0.061 0.000 0.988 159 S CB -0.145 63.021 63.200 -0.056 0.000 0.838 159 S HN 0.187 nan 8.310 nan 0.000 0.462 160 I N 1.094 121.636 120.570 -0.046 0.000 2.226 160 I HA -0.201 3.971 4.170 0.002 0.000 0.245 160 I C 2.558 178.717 176.117 0.071 0.000 1.100 160 I CA 1.343 62.641 61.300 -0.004 0.000 1.374 160 I CB -0.315 37.654 38.000 -0.052 0.000 1.057 160 I HN 0.364 nan 8.210 nan 0.000 0.413 161 M N 0.145 119.779 119.600 0.057 0.000 2.117 161 M HA -0.194 4.287 4.480 0.002 0.000 0.262 161 M C 1.981 178.281 176.300 -0.000 0.000 1.065 161 M CA 1.594 56.913 55.300 0.032 0.000 1.114 161 M CB -0.581 31.982 32.600 -0.061 0.000 1.361 161 M HN 0.270 nan 8.290 nan 0.000 0.408 162 N N -0.022 118.664 118.700 -0.022 0.000 2.166 162 N HA -0.136 4.606 4.740 0.002 0.000 0.186 162 N C 1.844 177.355 175.510 0.002 0.000 1.019 162 N CA 1.504 54.540 53.050 -0.024 0.000 0.856 162 N CB -0.425 38.040 38.487 -0.036 0.000 0.993 162 N HN 0.260 nan 8.380 nan 0.000 0.426 163 S N 0.346 116.054 115.700 0.013 0.000 2.368 163 S HA -0.046 4.426 4.470 0.002 0.000 0.225 163 S C 2.079 176.716 174.600 0.063 0.000 1.030 163 S CA 0.845 59.059 58.200 0.023 0.000 0.999 163 S CB -0.215 62.994 63.200 0.016 0.000 0.844 163 S HN 0.056 nan 8.310 nan 0.000 0.459 164 V N 1.993 121.976 119.914 0.115 0.000 2.358 164 V HA -0.123 3.998 4.120 0.002 0.000 0.246 164 V C 2.289 178.519 176.094 0.228 0.000 1.047 164 V CA 1.870 64.303 62.300 0.222 0.000 1.035 164 V CB -0.615 31.334 31.823 0.212 0.000 0.658 164 V HN 0.508 nan 8.190 nan 0.000 0.452 165 I N 0.354 120.985 120.570 0.101 0.000 2.226 165 I HA -0.246 3.925 4.170 0.002 0.000 0.245 165 I C 2.616 178.780 176.117 0.077 0.000 1.100 165 I CA 1.513 62.855 61.300 0.070 0.000 1.374 165 I CB -0.507 37.493 38.000 -0.000 0.000 1.057 165 I HN 0.302 nan 8.210 nan 0.000 0.413 166 A N 0.590 123.437 122.820 0.044 0.000 1.872 166 A HA -0.231 4.091 4.320 0.002 0.000 0.214 166 A C 2.386 179.968 177.584 -0.003 0.000 1.187 166 A CA 1.658 53.704 52.037 0.015 0.000 0.614 166 A CB -0.486 18.510 19.000 -0.006 0.000 0.826 166 A HN 0.325 nan 8.150 nan 0.000 0.442 167 K N -1.476 118.908 120.400 -0.027 0.000 2.103 167 K HA -0.123 4.198 4.320 0.002 0.000 0.207 167 K C 0.860 177.283 176.600 -0.296 0.000 1.048 167 K CA 1.600 57.776 56.287 -0.185 0.000 0.930 167 K CB -0.243 32.090 32.500 -0.278 0.000 0.716 167 K HN 0.424 nan 8.250 nan 0.000 0.444 168 F N 1.380 121.339 119.950 0.016 0.000 2.693 168 F HA 0.178 4.706 4.527 0.002 0.000 0.303 168 F C -0.179 175.660 175.800 0.066 0.000 1.097 168 F CA 0.066 58.101 58.000 0.058 0.000 1.330 168 F CB 0.273 39.284 39.000 0.019 0.000 1.067 168 F HN 0.065 nan 8.300 nan 0.000 0.565 169 E N 0.889 121.168 120.200 0.133 0.000 2.360 169 E HA -0.236 4.115 4.350 0.002 0.000 0.238 169 E C -0.342 176.310 176.600 0.087 0.000 1.186 169 E CA -0.071 56.376 56.400 0.078 0.000 0.719 169 E CB -1.839 27.890 29.700 0.048 0.000 1.236 169 E HN 0.408 nan 8.360 nan 0.000 0.386 170 L N 1.075 122.359 121.223 0.102 0.000 2.453 170 L HA 0.028 4.369 4.340 0.002 0.000 0.272 170 L C 1.081 177.958 176.870 0.011 0.000 1.182 170 L CA 0.212 55.088 54.840 0.060 0.000 0.858 170 L CB 0.330 42.410 42.059 0.035 0.000 1.120 170 L HN 0.078 nan 8.230 nan 0.000 0.474 171 Q N 5.301 125.098 119.800 -0.006 0.000 2.569 171 Q HA 0.445 4.787 4.340 0.002 0.000 0.226 171 Q C -0.615 175.364 176.000 -0.034 0.000 1.136 171 Q CA 0.157 55.948 55.803 -0.021 0.000 0.947 171 Q CB 1.012 29.741 28.738 -0.015 0.000 1.218 171 Q HN 0.511 nan 8.270 nan 0.000 0.547 172 I N 3.700 124.242 120.570 -0.046 0.000 2.537 172 I HA 0.264 4.436 4.170 0.002 0.000 0.276 172 I C -2.219 173.854 176.117 -0.074 0.000 1.063 172 I CA -1.999 59.265 61.300 -0.059 0.000 1.144 172 I CB 1.614 39.565 38.000 -0.081 0.000 1.252 172 I HN 0.087 nan 8.210 nan 0.000 0.480 173 P HA 0.025 nan 4.420 nan 0.000 0.266 173 P C 0.177 177.429 177.300 -0.080 0.000 1.195 173 P CA -0.011 63.053 63.100 -0.060 0.000 0.768 173 P CB 0.340 32.003 31.700 -0.061 0.000 0.838 174 C N 1.503 120.753 119.300 -0.084 0.000 4.235 174 C HA -0.171 4.291 4.460 0.002 0.000 0.301 174 C C 1.986 176.782 174.990 -0.324 0.000 1.409 174 C CA 0.929 59.855 59.018 -0.153 0.000 2.024 174 C CB -2.955 24.757 27.740 -0.047 0.000 1.286 174 C HN 0.819 nan 8.230 nan 0.000 0.746 175 K N 1.008 121.272 120.400 -0.227 0.000 2.113 175 K HA -0.233 4.089 4.320 0.002 0.000 0.208 175 K C 1.563 178.016 176.600 -0.246 0.000 1.047 175 K CA 2.213 58.358 56.287 -0.236 0.000 0.928 175 K CB -0.203 32.204 32.500 -0.154 0.000 0.716 175 K HN 0.599 nan 8.250 nan 0.000 0.446 176 N N 1.402 119.986 118.700 -0.194 0.000 2.120 176 N HA -0.108 4.634 4.740 0.002 0.000 0.188 176 N C 1.917 177.309 175.510 -0.197 0.000 1.024 176 N CA 1.654 54.606 53.050 -0.164 0.000 0.852 176 N CB -0.394 38.029 38.487 -0.107 0.000 1.003 176 N HN 0.449 nan 8.380 nan 0.000 0.424 177 A N 0.571 123.242 122.820 -0.248 0.000 1.929 177 A HA -0.011 4.311 4.320 0.002 0.000 0.216 177 A C 2.473 179.816 177.584 -0.401 0.000 1.176 177 A CA 0.900 52.795 52.037 -0.236 0.000 0.628 177 A CB -0.552 18.356 19.000 -0.153 0.000 0.816 177 A HN 0.092 nan 8.150 nan 0.000 0.444 178 V N 0.319 119.853 119.914 -0.633 0.000 2.358 178 V HA -0.257 3.864 4.120 0.002 0.000 0.246 178 V C 2.400 178.306 176.094 -0.313 0.000 1.047 178 V CA 1.972 63.951 62.300 -0.535 0.000 1.035 178 V CB -0.670 30.848 31.823 -0.510 0.000 0.658 178 V HN 0.569 nan 8.190 nan 0.000 0.452 179 I N 0.055 120.458 120.570 -0.279 0.000 2.226 179 I HA -0.225 3.947 4.170 0.002 0.000 0.245 179 I C 2.318 178.292 176.117 -0.238 0.000 1.100 179 I CA 1.574 62.739 61.300 -0.225 0.000 1.374 179 I CB -0.510 37.371 38.000 -0.198 0.000 1.057 179 I HN 0.335 nan 8.210 nan 0.000 0.413 180 D N 1.134 121.375 120.400 -0.265 0.000 2.117 180 D HA -0.151 4.490 4.640 0.002 0.000 0.197 180 D C 2.246 178.154 176.300 -0.653 0.000 0.987 180 D CA 1.594 55.400 54.000 -0.323 0.000 0.829 180 D CB -0.086 40.594 40.800 -0.199 0.000 0.961 180 D HN 0.358 nan 8.370 nan 0.000 0.460 181 A N 0.449 122.821 122.820 -0.746 0.000 1.930 181 A HA -0.130 4.192 4.320 0.002 0.000 0.217 181 A C 2.358 179.761 177.584 -0.302 0.000 1.175 181 A CA 1.822 53.416 52.037 -0.737 0.000 0.627 181 A CB -0.714 18.166 19.000 -0.201 0.000 0.815 181 A HN 0.194 nan 8.150 nan 0.000 0.443 182 T N 0.331 114.754 114.554 -0.219 0.000 2.821 182 T HA -0.016 4.335 4.350 0.002 0.000 0.267 182 T C 1.750 176.400 174.700 -0.083 0.000 1.046 182 T CA 1.388 63.416 62.100 -0.121 0.000 1.139 182 T CB -0.276 68.519 68.868 -0.122 0.000 0.871 182 T HN 0.368 nan 8.240 nan 0.000 0.454 183 L N 0.365 121.524 121.223 -0.107 0.000 2.131 183 L HA 0.059 4.400 4.340 0.002 0.000 0.206 183 L C 2.582 179.439 176.870 -0.021 0.000 1.087 183 L CA 0.854 55.675 54.840 -0.032 0.000 0.767 183 L CB -0.216 41.821 42.059 -0.037 0.000 0.917 183 L HN 0.180 nan 8.230 nan 0.000 0.441 184 S N -1.095 114.563 115.700 -0.069 0.000 2.483 184 S HA 0.319 4.790 4.470 0.002 0.000 0.221 184 S C 0.882 175.516 174.600 0.056 0.000 1.030 184 S CA 0.482 58.691 58.200 0.015 0.000 0.925 184 S CB 0.514 63.772 63.200 0.097 0.000 0.795 184 S HN 0.571 nan 8.310 nan 0.000 0.511 185 G N 1.092 109.912 108.800 0.034 0.000 2.828 185 G HA2 -0.171 3.791 3.960 0.002 0.000 0.463 185 G HA3 -0.171 3.791 3.960 0.002 0.000 0.463 185 G C -0.031 174.974 174.900 0.174 0.000 1.394 185 G CA -0.200 44.943 45.100 0.072 0.000 0.862 185 G HN 0.292 nan 8.290 nan 0.000 0.540 186 S N -0.282 115.486 115.700 0.114 0.000 2.855 186 S HA 0.204 4.675 4.470 0.002 0.000 0.249 186 S C 1.688 176.308 174.600 0.033 0.000 1.033 186 S CA -0.063 58.187 58.200 0.084 0.000 1.038 186 S CB 0.436 63.684 63.200 0.080 0.000 0.960 186 S HN 0.593 nan 8.310 nan 0.000 0.548 187 R N 1.039 121.557 120.500 0.029 0.000 2.280 187 R HA 0.070 4.411 4.340 0.002 0.000 0.207 187 R C 1.261 177.558 176.300 -0.004 0.000 1.043 187 R CA 0.955 57.063 56.100 0.014 0.000 1.006 187 R CB 0.106 30.407 30.300 0.000 0.000 0.885 187 R HN 0.479 nan 8.270 nan 0.000 0.467 188 E N -0.698 119.490 120.200 -0.019 0.000 2.475 188 E HA 0.099 4.450 4.350 0.002 0.000 0.205 188 E C -0.147 176.395 176.600 -0.096 0.000 0.822 188 E CA 0.207 56.579 56.400 -0.046 0.000 1.240 188 E CB 0.893 30.572 29.700 -0.034 0.000 1.222 188 E HN 0.207 nan 8.360 nan 0.000 0.581 189 E N 0.803 120.913 120.200 -0.150 0.000 2.369 189 E HA 0.416 4.767 4.350 0.002 0.000 0.270 189 E C -1.503 174.837 176.600 -0.432 0.000 0.909 189 E CA -0.655 55.564 56.400 -0.302 0.000 0.775 189 E CB 3.442 32.921 29.700 -0.368 0.000 1.270 189 E HN -0.130 nan 8.360 nan 0.000 0.445 190 V N 2.401 121.990 119.914 -0.543 0.000 2.427 190 V HA 0.206 4.327 4.120 0.002 0.000 0.286 190 V C -0.835 174.978 176.094 -0.468 0.000 1.034 190 V CA -0.437 61.551 62.300 -0.521 0.000 0.893 190 V CB 0.877 32.156 31.823 -0.907 0.000 0.982 190 V HN 0.635 nan 8.190 nan 0.000 0.452 191 H N 7.502 126.536 119.070 -0.061 0.000 2.846 191 H HA 0.389 4.947 4.556 0.002 0.000 0.278 191 H C -0.169 175.211 175.328 0.086 0.000 1.117 191 H CA 0.092 56.148 56.048 0.012 0.000 1.406 191 H CB 0.686 30.469 29.762 0.036 0.000 1.445 191 H HN 0.538 nan 8.280 nan 0.000 0.469 192 I N 4.648 125.263 120.570 0.075 0.000 2.437 192 I HA 0.152 4.324 4.170 0.002 0.000 0.298 192 I C 1.222 177.398 176.117 0.098 0.000 0.984 192 I CA -1.032 60.322 61.300 0.090 0.000 1.214 192 I CB 1.717 39.728 38.000 0.018 0.000 1.365 192 I HN 0.458 nan 8.210 nan 0.000 0.469 193 I N 2.755 123.395 120.570 0.116 0.000 2.919 193 I HA 0.155 4.327 4.170 0.002 0.000 0.303 193 I C 0.729 176.872 176.117 0.043 0.000 1.221 193 I CA -0.360 60.986 61.300 0.076 0.000 1.444 193 I CB 0.234 38.279 38.000 0.075 0.000 1.331 193 I HN 0.667 nan 8.210 nan 0.000 0.572 194 A N 5.107 127.943 122.820 0.026 0.000 2.507 194 A HA 0.121 4.443 4.320 0.002 0.000 0.235 194 A C 0.268 177.861 177.584 0.015 0.000 1.070 194 A CA 0.042 52.089 52.037 0.017 0.000 0.768 194 A CB 0.278 19.282 19.000 0.007 0.000 1.011 194 A HN 0.951 nan 8.150 nan 0.000 0.502 203 N N 0.877 119.548 118.700 -0.048 0.000 2.424 203 N HA 0.585 5.326 4.740 0.002 0.000 0.257 203 N C 0.183 175.629 175.510 -0.107 0.000 1.250 203 N CA 0.015 52.995 53.050 -0.117 0.000 0.946 203 N CB 0.621 38.991 38.487 -0.195 0.000 1.175 203 N HN 0.454 nan 8.380 nan 0.000 0.477 204 G N -1.011 107.679 108.800 -0.185 0.000 2.600 204 G HA2 0.362 4.323 3.960 0.002 0.000 0.303 204 G HA3 0.362 4.323 3.960 0.002 0.000 0.303 204 G C -0.989 173.799 174.900 -0.186 0.000 1.253 204 G CA -0.357 44.669 45.100 -0.123 0.000 0.974 204 G HN 0.334 nan 8.290 nan 0.000 0.483 205 T N -1.462 113.070 114.554 -0.038 0.000 2.882 205 T HA 0.426 4.778 4.350 0.002 0.000 0.287 205 T C 1.558 176.269 174.700 0.019 0.000 0.992 205 T CA 0.384 62.464 62.100 -0.032 0.000 1.076 205 T CB 0.889 69.781 68.868 0.039 0.000 0.961 205 T HN 0.696 nan 8.240 nan 0.000 0.490 206 T N 0.972 115.510 114.554 -0.027 0.000 3.060 206 T HA 0.166 4.518 4.350 0.002 0.000 0.249 206 T C 1.467 176.272 174.700 0.174 0.000 1.079 206 T CA 0.290 62.465 62.100 0.125 0.000 1.013 206 T CB -0.073 68.816 68.868 0.034 0.000 0.975 206 T HN 0.763 nan 8.240 nan 0.000 0.518 207 E N 1.366 121.555 120.200 -0.019 0.000 2.048 207 E HA -0.312 4.040 4.350 0.002 0.000 0.202 207 E C 1.951 178.482 176.600 -0.116 0.000 1.021 207 E CA 1.878 58.186 56.400 -0.153 0.000 0.825 207 E CB -0.211 29.253 29.700 -0.392 0.000 0.756 207 E HN 0.677 nan 8.360 nan 0.000 0.454 208 H N -0.804 118.370 119.070 0.174 0.000 2.357 208 H HA -0.119 4.438 4.556 0.002 0.000 0.301 208 H C 2.101 177.534 175.328 0.174 0.000 1.082 208 H CA 1.357 57.490 56.048 0.142 0.000 1.342 208 H CB -0.768 29.073 29.762 0.133 0.000 1.389 208 H HN 0.312 nan 8.280 nan 0.000 0.511 209 F N 2.645 122.757 119.950 0.271 0.000 2.095 209 F HA -0.250 4.279 4.527 0.002 0.000 0.298 209 F C 2.348 178.301 175.800 0.256 0.000 1.104 209 F CA 1.737 59.908 58.000 0.286 0.000 1.232 209 F CB -0.313 38.865 39.000 0.296 0.000 0.987 209 F HN 0.037 nan 8.300 nan 0.000 0.475 210 N N 0.362 119.218 118.700 0.260 0.000 2.166 210 N HA -0.205 4.537 4.740 0.002 0.000 0.186 210 N C 1.607 177.096 175.510 -0.035 0.000 1.019 210 N CA 1.719 54.835 53.050 0.110 0.000 0.856 210 N CB -0.210 38.380 38.487 0.171 0.000 0.993 210 N HN 0.354 nan 8.380 nan 0.000 0.426 211 K N -0.292 120.091 120.400 -0.028 0.000 2.211 211 K HA -0.030 4.292 4.320 0.002 0.000 0.203 211 K C 1.465 177.971 176.600 -0.156 0.000 1.050 211 K CA 1.028 57.280 56.287 -0.058 0.000 0.945 211 K CB 0.088 32.581 32.500 -0.012 0.000 0.732 211 K HN 0.238 nan 8.250 nan 0.000 0.451 212 K N -0.538 119.677 120.400 -0.309 0.000 2.352 212 K HA 0.097 4.418 4.320 0.002 0.000 0.194 212 K C 0.229 176.319 176.600 -0.850 0.000 1.038 212 K CA 0.307 56.247 56.287 -0.579 0.000 1.023 212 K CB 0.443 32.506 32.500 -0.729 0.000 0.840 212 K HN 0.147 nan 8.250 nan 0.000 0.519 213 H N -0.201 118.633 119.070 -0.392 0.000 2.865 213 H HA 0.281 4.839 4.556 0.002 0.000 0.372 213 H C -1.186 174.000 175.328 -0.235 0.000 1.173 213 H CA -0.914 54.904 56.048 -0.383 0.000 1.147 213 H CB 1.800 31.137 29.762 -0.709 0.000 1.805 213 H HN -0.139 nan 8.280 nan 0.000 0.553 214 D N 1.626 122.050 120.400 0.040 0.000 2.256 214 D HA 0.209 4.851 4.640 0.002 0.000 0.240 214 D C -0.519 175.843 176.300 0.104 0.000 1.062 214 D CA -0.590 53.446 54.000 0.059 0.000 0.832 214 D CB 1.903 42.751 40.800 0.080 0.000 1.135 214 D HN 0.133 nan 8.370 nan 0.000 0.484 215 L N 3.659 124.959 121.223 0.129 0.000 2.275 215 L HA 0.466 4.808 4.340 0.002 0.000 0.288 215 L C -1.160 175.772 176.870 0.103 0.000 1.046 215 L CA -0.431 54.522 54.840 0.188 0.000 0.805 215 L CB 1.378 43.603 42.059 0.277 0.000 1.193 215 L HN 0.120 nan 8.230 nan 0.000 0.426 216 V N 5.517 125.508 119.914 0.129 0.000 2.638 216 V HA 0.381 4.502 4.120 0.002 0.000 0.306 216 V C -0.785 175.397 176.094 0.148 0.000 1.052 216 V CA -0.653 61.728 62.300 0.135 0.000 0.885 216 V CB 1.633 33.597 31.823 0.234 0.000 0.999 216 V HN 0.575 nan 8.190 nan 0.000 0.424 217 F N 4.880 124.839 119.950 0.014 0.000 2.391 217 F HA 0.687 5.215 4.527 0.002 0.000 0.359 217 F C -0.169 175.578 175.800 -0.088 0.000 1.122 217 F CA -0.315 57.661 58.000 -0.039 0.000 1.120 217 F CB 1.270 40.239 39.000 -0.053 0.000 1.142 217 F HN 0.282 nan 8.300 nan 0.000 0.483 218 V N 6.516 126.112 119.914 -0.529 0.000 2.435 218 V HA 0.479 4.600 4.120 0.002 0.000 0.290 218 V C -0.484 175.234 176.094 -0.626 0.000 1.030 218 V CA -0.900 61.059 62.300 -0.568 0.000 0.881 218 V CB 1.587 33.055 31.823 -0.592 0.000 0.983 218 V HN 0.710 nan 8.190 nan 0.000 0.445 219 K N 2.414 122.569 120.400 -0.408 0.000 2.498 219 K HA 0.679 5.000 4.320 0.002 0.000 0.254 219 K C -0.500 176.051 176.600 -0.081 0.000 0.933 219 K CA -0.433 55.679 56.287 -0.292 0.000 0.806 219 K CB 2.445 34.933 32.500 -0.019 0.000 1.301 219 K HN 0.882 nan 8.250 nan 0.000 0.432 220 T N -1.455 113.212 114.554 0.187 0.000 2.948 220 T HA 0.198 4.549 4.350 0.002 0.000 0.285 220 T C 0.879 175.680 174.700 0.168 0.000 1.019 220 T CA -0.513 61.683 62.100 0.159 0.000 1.013 220 T CB 1.085 70.042 68.868 0.148 0.000 1.117 220 T HN 0.687 nan 8.240 nan 0.000 0.533 221 D N 0.294 120.752 120.400 0.096 0.000 2.378 221 D HA -0.061 4.580 4.640 0.002 0.000 0.227 221 D C 1.467 177.811 176.300 0.073 0.000 1.012 221 D CA 0.396 54.447 54.000 0.085 0.000 0.905 221 D CB -0.147 40.689 40.800 0.060 0.000 0.895 221 D HN 0.528 nan 8.370 nan 0.000 0.532 222 L N -0.527 120.724 121.223 0.046 0.000 2.529 222 L HA 0.133 4.474 4.340 0.002 0.000 0.223 222 L C 0.369 177.207 176.870 -0.053 0.000 1.113 222 L CA -0.118 54.709 54.840 -0.022 0.000 0.861 222 L CB -0.254 41.754 42.059 -0.086 0.000 1.012 222 L HN -0.080 nan 8.230 nan 0.000 0.461 223 H N 1.689 120.782 119.070 0.038 0.000 2.722 223 H HA 0.140 4.698 4.556 0.002 0.000 0.328 223 H C -1.974 173.414 175.328 0.099 0.000 1.067 223 H CA -1.346 54.731 56.048 0.049 0.000 1.447 223 H CB 0.402 30.194 29.762 0.050 0.000 1.469 223 H HN -0.060 nan 8.280 nan 0.000 0.544 224 P HA 0.004 nan 4.420 nan 0.000 0.271 224 P C -0.319 177.222 177.300 0.403 0.000 1.218 224 P CA -0.093 63.172 63.100 0.275 0.000 0.780 224 P CB 1.308 33.178 31.700 0.282 0.000 0.901 225 E N 0.232 120.614 120.200 0.303 0.000 2.431 225 E HA 0.062 4.413 4.350 0.002 0.000 0.200 225 E C -0.475 176.209 176.600 0.139 0.000 0.995 225 E CA 0.328 56.868 56.400 0.233 0.000 0.915 225 E CB 0.336 30.121 29.700 0.142 0.000 0.930 225 E HN 0.534 nan 8.360 nan 0.000 0.496 226 D N 0.021 120.529 120.400 0.181 0.000 2.593 226 D HA 0.379 5.020 4.640 0.002 0.000 0.251 226 D C -1.104 175.304 176.300 0.181 0.000 1.140 226 D CA -0.455 53.570 54.000 0.042 0.000 0.855 226 D CB 1.062 41.905 40.800 0.071 0.000 1.267 226 D HN -0.059 nan 8.370 nan 0.000 0.532 227 F N -1.424 118.562 119.950 0.060 0.000 2.770 227 F HA 0.500 5.028 4.527 0.002 0.000 0.313 227 F C -1.172 174.656 175.800 0.047 0.000 1.154 227 F CA -1.098 56.940 58.000 0.063 0.000 0.923 227 F CB 0.802 39.861 39.000 0.097 0.000 1.301 227 F HN -0.016 nan 8.300 nan 0.000 0.449 228 T N 3.000 117.731 114.554 0.296 0.000 2.728 228 T HA 0.446 4.798 4.350 0.002 0.000 0.296 228 T C -2.728 172.167 174.700 0.325 0.000 0.940 228 T CA -1.128 61.077 62.100 0.174 0.000 1.013 228 T CB 0.848 69.781 68.868 0.109 0.000 0.912 228 T HN 0.305 nan 8.240 nan 0.000 0.484 229 P HA 0.064 nan 4.420 nan 0.000 0.261 229 P C -0.439 176.905 177.300 0.073 0.000 1.183 229 P CA -0.083 63.186 63.100 0.282 0.000 0.761 229 P CB 0.383 32.182 31.700 0.164 0.000 0.785 230 Q N 3.691 123.492 119.800 0.001 0.000 2.508 230 Q HA 0.422 4.764 4.340 0.002 0.000 0.247 230 Q C -0.308 175.412 176.000 -0.466 0.000 1.047 230 Q CA 0.097 55.770 55.803 -0.217 0.000 0.783 230 Q CB 1.045 29.757 28.738 -0.043 0.000 1.172 230 Q HN 0.534 nan 8.270 nan 0.000 0.515 231 M N 1.242 120.474 119.600 -0.613 0.000 2.602 231 M HA 0.553 5.035 4.480 0.002 0.000 0.312 231 M C -0.694 175.057 176.300 -0.914 0.000 1.181 231 M CA -0.623 54.355 55.300 -0.538 0.000 0.910 231 M CB 1.650 34.083 32.600 -0.279 0.000 1.723 231 M HN 0.271 nan 8.290 nan 0.000 0.459 232 F N 1.802 121.726 119.950 -0.044 0.000 2.523 232 F HA 0.349 4.877 4.527 0.002 0.000 0.322 232 F C -2.082 173.724 175.800 0.009 0.000 1.361 232 F CA -1.835 56.157 58.000 -0.012 0.000 1.151 232 F CB 0.002 38.994 39.000 -0.013 0.000 1.391 232 F HN 0.177 nan 8.300 nan 0.000 0.566 233 P HA 0.215 nan 4.420 nan 0.000 0.269 233 P C -0.235 177.106 177.300 0.069 0.000 1.209 233 P CA 0.218 63.352 63.100 0.057 0.000 0.776 233 P CB 1.851 33.575 31.700 0.040 0.000 0.876 234 S N 0.828 116.561 115.700 0.055 0.000 2.565 234 S HA 0.187 4.658 4.470 0.002 0.000 0.269 234 S C 0.755 175.371 174.600 0.028 0.000 1.153 234 S CA -0.730 57.497 58.200 0.045 0.000 0.835 234 S CB 1.527 64.759 63.200 0.053 0.000 1.122 234 S HN 0.279 nan 8.310 nan 0.000 0.462 235 Q N 0.787 120.600 119.800 0.022 0.000 2.224 235 Q HA 0.046 4.387 4.340 0.002 0.000 0.203 235 Q C 2.283 178.286 176.000 0.005 0.000 0.970 235 Q CA 1.818 57.630 55.803 0.015 0.000 0.865 235 Q CB -0.795 27.951 28.738 0.013 0.000 0.922 235 Q HN 0.886 nan 8.270 nan 0.000 0.445 236 A N 1.236 124.056 122.820 -0.000 0.000 1.873 236 A HA -0.172 4.149 4.320 0.002 0.000 0.215 236 A C 2.088 179.649 177.584 -0.038 0.000 1.186 236 A CA 1.429 53.455 52.037 -0.019 0.000 0.616 236 A CB -0.250 18.737 19.000 -0.020 0.000 0.823 236 A HN 0.235 nan 8.150 nan 0.000 0.442 237 K N -0.292 120.093 120.400 -0.026 0.000 2.097 237 K HA 0.010 4.332 4.320 0.002 0.000 0.205 237 K C 2.298 178.876 176.600 -0.035 0.000 1.050 237 K CA 0.961 57.221 56.287 -0.045 0.000 0.938 237 K CB -0.295 32.193 32.500 -0.020 0.000 0.718 237 K HN 0.429 nan 8.250 nan 0.000 0.442 238 A N 1.947 124.762 122.820 -0.008 0.000 1.908 238 A HA -0.236 4.086 4.320 0.002 0.000 0.218 238 A C 2.065 179.662 177.584 0.021 0.000 1.181 238 A CA 1.748 53.792 52.037 0.012 0.000 0.627 238 A CB -0.385 18.628 19.000 0.022 0.000 0.818 238 A HN 0.221 nan 8.150 nan 0.000 0.445 239 K N -0.380 120.026 120.400 0.010 0.000 2.057 239 K HA -0.043 4.278 4.320 0.002 0.000 0.206 239 K C 1.913 178.533 176.600 0.032 0.000 1.050 239 K CA 1.225 57.525 56.287 0.021 0.000 0.935 239 K CB -0.299 32.206 32.500 0.009 0.000 0.715 239 K HN 0.479 nan 8.250 nan 0.000 0.439 240 L N 0.785 121.992 121.223 -0.026 0.000 2.017 240 L HA -0.212 4.129 4.340 0.002 0.000 0.208 240 L C 2.500 179.451 176.870 0.134 0.000 1.073 240 L CA 0.649 55.445 54.840 -0.073 0.000 0.745 240 L CB -0.455 41.366 42.059 -0.397 0.000 0.894 240 L HN 0.251 nan 8.230 nan 0.000 0.432 241 L N 0.114 121.399 121.223 0.103 0.000 2.017 241 L HA -0.211 4.130 4.340 0.002 0.000 0.208 241 L C 2.768 179.807 176.870 0.283 0.000 1.073 241 L CA 1.689 56.646 54.840 0.195 0.000 0.745 241 L CB -0.576 41.559 42.059 0.127 0.000 0.894 241 L HN 0.125 nan 8.230 nan 0.000 0.432 242 R N -0.646 119.965 120.500 0.184 0.000 2.083 242 R HA -0.183 4.158 4.340 0.002 0.000 0.237 242 R C 1.885 178.301 176.300 0.193 0.000 1.137 242 R CA 2.018 58.218 56.100 0.165 0.000 0.951 242 R CB -0.346 30.004 30.300 0.084 0.000 0.851 242 R HN 0.407 nan 8.270 nan 0.000 0.434 243 D N 0.194 120.697 120.400 0.171 0.000 2.144 243 D HA -0.104 4.537 4.640 0.002 0.000 0.200 243 D C 1.734 178.133 176.300 0.165 0.000 0.978 243 D CA 1.404 55.500 54.000 0.161 0.000 0.833 243 D CB -0.251 40.642 40.800 0.156 0.000 0.961 243 D HN 0.418 nan 8.370 nan 0.000 0.470 244 A N 0.290 123.225 122.820 0.191 0.000 1.902 244 A HA -0.160 4.162 4.320 0.002 0.000 0.217 244 A C 2.056 179.638 177.584 -0.002 0.000 1.181 244 A CA 0.953 53.005 52.037 0.024 0.000 0.623 244 A CB -0.986 17.999 19.000 -0.025 0.000 0.818 244 A HN 0.131 nan 8.150 nan 0.000 0.443 245 F N 0.817 120.802 119.950 0.058 0.000 2.171 245 F HA -0.147 4.381 4.527 0.002 0.000 0.300 245 F C 2.190 178.066 175.800 0.126 0.000 1.090 245 F CA 1.611 59.658 58.000 0.077 0.000 1.293 245 F CB -0.182 38.828 39.000 0.017 0.000 1.013 245 F HN 0.233 nan 8.300 nan 0.000 0.486 246 N N -0.136 118.729 118.700 0.275 0.000 2.354 246 N HA -0.107 4.635 4.740 0.002 0.000 0.179 246 N C 1.209 176.791 175.510 0.120 0.000 1.021 246 N CA 0.694 53.865 53.050 0.201 0.000 0.887 246 N CB -0.479 38.095 38.487 0.145 0.000 0.974 246 N HN 0.281 nan 8.380 nan 0.000 0.437 247 N N 1.219 119.971 118.700 0.088 0.000 2.494 247 N HA -0.041 4.700 4.740 0.002 0.000 0.182 247 N C 1.136 176.655 175.510 0.015 0.000 1.076 247 N CA 0.321 53.390 53.050 0.031 0.000 0.908 247 N CB 0.088 38.582 38.487 0.011 0.000 0.967 247 N HN 0.291 nan 8.380 nan 0.000 0.449 248 E N 1.088 121.329 120.200 0.068 0.000 2.265 248 E HA -0.190 4.162 4.350 0.002 0.000 0.196 248 E C 1.563 178.164 176.600 0.001 0.000 0.996 248 E CA 0.417 56.876 56.400 0.099 0.000 0.832 248 E CB 0.040 29.892 29.700 0.254 0.000 0.756 248 E HN 0.581 nan 8.360 nan 0.000 0.491 249 E N 1.089 121.168 120.200 -0.202 0.000 2.085 249 E HA -0.154 4.198 4.350 0.002 0.000 0.194 249 E C 0.615 177.045 176.600 -0.284 0.000 0.994 249 E CA 0.647 56.648 56.400 -0.665 0.000 0.801 249 E CB 0.152 29.322 29.700 -0.883 0.000 0.743 249 E HN -0.023 nan 8.360 nan 0.000 0.453 250 D N 0.346 120.660 120.400 -0.144 0.000 2.348 250 D HA -0.055 4.586 4.640 0.002 0.000 0.253 250 D C 0.526 176.798 176.300 -0.047 0.000 1.161 250 D CA 0.074 54.030 54.000 -0.073 0.000 0.876 250 D CB 1.122 41.903 40.800 -0.032 0.000 1.160 250 D HN 0.345 nan 8.370 nan 0.000 0.459 251 E N 2.058 122.233 120.200 -0.041 0.000 2.482 251 E HA -0.134 4.217 4.350 0.002 0.000 0.196 251 E C 0.645 177.224 176.600 -0.035 0.000 1.047 251 E CA 0.412 56.787 56.400 -0.041 0.000 0.869 251 E CB 0.213 29.890 29.700 -0.038 0.000 0.836 251 E HN 0.340 nan 8.360 nan 0.000 0.520 252 D N 0.912 121.311 120.400 -0.001 0.000 2.301 252 D HA -0.033 4.608 4.640 0.002 0.000 0.206 252 D C 0.050 176.416 176.300 0.111 0.000 0.979 252 D CA 0.389 54.416 54.000 0.045 0.000 0.874 252 D CB 0.155 40.997 40.800 0.070 0.000 0.968 252 D HN -0.078 nan 8.370 nan 0.000 0.510 253 T N 1.241 115.842 114.554 0.079 0.000 2.849 253 T HA -0.061 4.290 4.350 0.002 0.000 0.289 253 T C -0.100 174.682 174.700 0.136 0.000 1.010 253 T CA 0.198 62.370 62.100 0.119 0.000 1.161 253 T CB -0.128 68.765 68.868 0.041 0.000 0.989 253 T HN -0.060 nan 8.240 nan 0.000 0.523 254 F N 5.201 125.132 119.950 -0.033 0.000 2.456 254 F HA 0.280 4.808 4.527 0.002 0.000 0.358 254 F C -1.108 174.661 175.800 -0.052 0.000 1.095 254 F CA -2.197 55.783 58.000 -0.032 0.000 1.216 254 F CB 0.853 39.839 39.000 -0.023 0.000 1.125 254 F HN 0.464 nan 8.300 nan 0.000 0.549 255 P HA -0.284 nan 4.420 nan 0.000 0.219 255 P C 1.122 178.395 177.300 -0.046 0.000 1.153 255 P CA 1.921 64.999 63.100 -0.036 0.000 0.865 255 P CB -0.000 31.671 31.700 -0.048 0.000 0.788 256 D N -0.114 120.298 120.400 0.021 0.000 2.354 256 D HA -0.173 4.468 4.640 0.002 0.000 0.216 256 D C 1.352 177.580 176.300 -0.120 0.000 0.970 256 D CA 1.032 55.032 54.000 -0.002 0.000 0.905 256 D CB -1.189 39.654 40.800 0.071 0.000 0.903 256 D HN 0.376 nan 8.370 nan 0.000 0.508 257 I N -3.362 117.085 120.570 -0.204 0.000 4.009 257 I HA 0.301 4.472 4.170 0.002 0.000 0.331 257 I C 0.077 175.812 176.117 -0.636 0.000 1.462 257 I CA -0.669 60.350 61.300 -0.467 0.000 1.117 257 I CB 0.062 37.981 38.000 -0.135 0.000 1.091 257 I HN -0.187 nan 8.210 nan 0.000 0.410 258 L N 0.144 121.092 121.223 -0.457 0.000 2.416 258 L HA 0.395 4.737 4.340 0.002 0.000 0.263 258 L C 1.680 178.301 176.870 -0.415 0.000 1.065 258 L CA -0.778 53.865 54.840 -0.329 0.000 0.798 258 L CB 1.628 43.608 42.059 -0.132 0.000 1.267 258 L HN -0.094 nan 8.230 nan 0.000 0.467 259 V N 0.762 120.484 119.914 -0.320 0.000 2.282 259 V HA -0.188 3.933 4.120 0.002 0.000 0.249 259 V C -0.756 175.205 176.094 -0.223 0.000 1.057 259 V CA 2.117 64.204 62.300 -0.355 0.000 1.032 259 V CB -1.570 29.860 31.823 -0.654 0.000 0.645 259 V HN 0.734 nan 8.190 nan 0.000 0.447 260 P HA -0.157 nan 4.420 nan 0.000 0.215 260 P C 1.694 178.936 177.300 -0.096 0.000 1.153 260 P CA 2.043 65.066 63.100 -0.127 0.000 0.853 260 P CB -0.156 31.465 31.700 -0.132 0.000 0.788 261 A N -1.533 121.220 122.820 -0.112 0.000 1.898 261 A HA -0.216 4.106 4.320 0.002 0.000 0.216 261 A C 2.015 179.634 177.584 0.058 0.000 1.181 261 A CA 1.399 53.399 52.037 -0.062 0.000 0.620 261 A CB -1.854 17.081 19.000 -0.108 0.000 0.819 261 A HN 0.099 nan 8.150 nan 0.000 0.442 262 Y N -0.502 119.748 120.300 -0.083 0.000 2.293 262 Y HA -0.056 4.495 4.550 0.002 0.000 0.291 262 Y C 2.463 178.315 175.900 -0.080 0.000 1.137 262 Y CA 0.746 58.803 58.100 -0.072 0.000 1.202 262 Y CB -0.834 37.583 38.460 -0.072 0.000 0.990 262 Y HN 0.268 nan 8.280 nan 0.000 0.537 263 M N -1.001 118.622 119.600 0.038 0.000 2.086 263 M HA -0.203 4.279 4.480 0.002 0.000 0.261 263 M C 2.026 178.256 176.300 -0.117 0.000 1.067 263 M CA 2.128 57.405 55.300 -0.039 0.000 1.116 263 M CB -0.658 31.891 32.600 -0.086 0.000 1.348 263 M HN 0.064 nan 8.290 nan 0.000 0.407 264 T N 0.701 115.117 114.554 -0.231 0.000 2.746 264 T HA -0.101 4.250 4.350 0.002 0.000 0.267 264 T C 1.900 176.452 174.700 -0.246 0.000 1.039 264 T CA 1.528 63.355 62.100 -0.455 0.000 1.142 264 T CB -0.388 68.260 68.868 -0.367 0.000 0.866 264 T HN 0.494 nan 8.240 nan 0.000 0.444 265 A N 1.569 124.344 122.820 -0.074 0.000 1.902 265 A HA -0.206 4.116 4.320 0.002 0.000 0.217 265 A C 2.165 179.725 177.584 -0.039 0.000 1.181 265 A CA 1.851 53.870 52.037 -0.030 0.000 0.623 265 A CB -0.985 18.037 19.000 0.037 0.000 0.818 265 A HN 0.720 nan 8.150 nan 0.000 0.443 266 H N -0.434 118.577 119.070 -0.099 0.000 2.353 266 H HA -0.098 4.460 4.556 0.002 0.000 0.300 266 H C 2.277 177.554 175.328 -0.085 0.000 1.090 266 H CA 1.846 57.843 56.048 -0.085 0.000 1.327 266 H CB -0.181 29.540 29.762 -0.068 0.000 1.383 266 H HN 0.447 nan 8.280 nan 0.000 0.508 267 S N 0.036 115.612 115.700 -0.205 0.000 2.368 267 S HA -0.092 4.379 4.470 0.002 0.000 0.225 267 S C 2.117 176.606 174.600 -0.184 0.000 1.030 267 S CA 1.201 59.262 58.200 -0.232 0.000 0.999 267 S CB -0.040 63.005 63.200 -0.260 0.000 0.844 267 S HN 0.471 nan 8.310 nan 0.000 0.459 268 K N 0.802 121.104 120.400 -0.162 0.000 2.057 268 K HA -0.099 4.223 4.320 0.002 0.000 0.207 268 K C 2.058 178.597 176.600 -0.102 0.000 1.049 268 K CA 1.608 57.835 56.287 -0.100 0.000 0.931 268 K CB -0.275 32.180 32.500 -0.075 0.000 0.714 268 K HN 0.356 nan 8.250 nan 0.000 0.440 269 N N 1.207 119.824 118.700 -0.137 0.000 2.270 269 N HA -0.142 4.599 4.740 0.002 0.000 0.181 269 N C 1.698 177.113 175.510 -0.159 0.000 1.016 269 N CA 0.857 53.828 53.050 -0.132 0.000 0.870 269 N CB 0.083 38.490 38.487 -0.132 0.000 0.979 269 N HN 0.065 nan 8.380 nan 0.000 0.431 270 R N 0.121 120.481 120.500 -0.234 0.000 2.081 270 R HA -0.082 4.259 4.340 0.002 0.000 0.235 270 R C 1.659 177.974 176.300 0.025 0.000 1.131 270 R CA 1.770 57.767 56.100 -0.171 0.000 0.960 270 R CB -0.230 29.923 30.300 -0.245 0.000 0.856 270 R HN 0.289 nan 8.270 nan 0.000 0.436 271 V N -2.101 117.818 119.914 0.009 0.000 3.306 271 V HA 0.086 4.207 4.120 0.002 0.000 0.264 271 V C 1.495 177.620 176.094 0.052 0.000 1.149 271 V CA 0.996 63.335 62.300 0.065 0.000 1.143 271 V CB -0.386 31.447 31.823 0.016 0.000 0.767 271 V HN 0.219 nan 8.190 nan 0.000 0.476 272 R N -0.462 120.038 120.500 0.000 0.000 2.365 272 R HA 0.288 4.630 4.340 0.002 0.000 0.223 272 R C 0.755 177.038 176.300 -0.029 0.000 0.899 272 R CA -0.258 55.840 56.100 -0.004 0.000 1.059 272 R CB 0.129 30.417 30.300 -0.021 0.000 1.086 272 R HN 0.575 nan 8.270 nan 0.000 0.522 273 Q N 0.923 120.693 119.800 -0.050 0.000 2.450 273 Q HA -0.125 4.216 4.340 0.002 0.000 0.294 273 Q C 0.326 176.287 176.000 -0.065 0.000 1.129 273 Q CA 0.902 56.648 55.803 -0.095 0.000 0.970 273 Q CB 0.500 29.137 28.738 -0.167 0.000 1.294 273 Q HN 0.273 nan 8.270 nan 0.000 0.453 274 E N 0.261 120.415 120.200 -0.076 0.000 2.473 274 E HA -0.056 4.295 4.350 0.002 0.000 0.204 274 E C -0.057 176.526 176.600 -0.029 0.000 0.994 274 E CA 0.369 56.743 56.400 -0.044 0.000 0.945 274 E CB 0.500 30.180 29.700 -0.035 0.000 0.990 274 E HN 0.550 nan 8.360 nan 0.000 0.493 275 D N -0.072 120.299 120.400 -0.048 0.000 2.501 275 D HA -0.032 4.609 4.640 0.002 0.000 0.224 275 D C -0.588 175.785 176.300 0.122 0.000 1.202 275 D CA -0.421 53.594 54.000 0.024 0.000 0.829 275 D CB -0.072 40.751 40.800 0.038 0.000 1.023 275 D HN 0.025 nan 8.370 nan 0.000 0.499 276 Y N 0.552 120.795 120.300 -0.095 0.000 2.362 276 Y HA 0.385 4.937 4.550 0.003 0.000 0.326 276 Y C -1.359 174.543 175.900 0.003 0.000 1.083 276 Y CA -0.856 57.242 58.100 -0.004 0.000 1.073 276 Y CB 1.942 40.336 38.460 -0.109 0.000 1.211 276 Y HN -0.247 nan 8.280 nan 0.000 0.433 277 T N 6.336 120.555 114.554 -0.558 0.000 2.762 277 T HA 0.342 4.693 4.350 0.002 0.000 0.303 277 T C 0.114 174.262 174.700 -0.919 0.000 0.977 277 T CA -0.326 61.470 62.100 -0.507 0.000 0.961 277 T CB -0.848 67.869 68.868 -0.252 0.000 0.944 277 T HN 0.786 nan 8.240 nan 0.000 0.481 278 C N 4.282 123.135 119.300 -0.745 0.000 2.700 278 C HA 0.564 5.025 4.460 0.002 0.000 0.397 278 C C 0.889 175.768 174.990 -0.186 0.000 1.301 278 C CA -1.313 57.415 59.018 -0.482 0.000 2.219 278 C CB -0.850 26.886 27.740 -0.007 0.000 2.699 278 C HN 0.772 nan 8.230 nan 0.000 0.669 279 L N 1.638 122.839 121.223 -0.036 0.000 2.464 279 L HA 0.169 4.511 4.340 0.002 0.000 0.264 279 L C 1.925 178.799 176.870 0.007 0.000 1.199 279 L CA 0.181 55.011 54.840 -0.017 0.000 0.818 279 L CB 0.204 42.267 42.059 0.007 0.000 1.102 279 L HN 0.950 nan 8.230 nan 0.000 0.473 280 E N 1.200 121.385 120.200 -0.024 0.000 2.085 280 E HA -0.210 4.142 4.350 0.002 0.000 0.194 280 E C 1.838 178.449 176.600 0.019 0.000 0.994 280 E CA 1.342 57.733 56.400 -0.016 0.000 0.801 280 E CB 0.168 29.837 29.700 -0.052 0.000 0.743 280 E HN 0.527 nan 8.360 nan 0.000 0.453 281 V N 0.685 120.566 119.914 -0.055 0.000 2.626 281 V HA -0.196 3.925 4.120 0.002 0.000 0.252 281 V C 1.719 177.786 176.094 -0.046 0.000 1.067 281 V CA 2.029 64.242 62.300 -0.145 0.000 1.081 281 V CB -0.241 31.330 31.823 -0.420 0.000 0.686 281 V HN 0.298 nan 8.190 nan 0.000 0.468 282 E N -0.780 119.447 120.200 0.045 0.000 2.072 282 E HA -0.183 4.168 4.350 0.002 0.000 0.190 282 E C 1.968 178.644 176.600 0.126 0.000 0.982 282 E CA 1.503 57.975 56.400 0.119 0.000 0.803 282 E CB -0.219 29.576 29.700 0.157 0.000 0.755 282 E HN 0.699 nan 8.360 nan 0.000 0.453 283 F N 2.366 122.318 119.950 0.004 0.000 2.102 283 F HA -0.201 4.327 4.527 0.002 0.000 0.298 283 F C 1.717 177.515 175.800 -0.003 0.000 1.105 283 F CA 1.610 59.611 58.000 0.002 0.000 1.239 283 F CB -0.006 38.981 39.000 -0.022 0.000 0.991 283 F HN -0.094 nan 8.300 nan 0.000 0.474 284 D N -0.454 120.097 120.400 0.250 0.000 2.144 284 D HA -0.136 4.505 4.640 0.002 0.000 0.199 284 D C 2.462 178.762 176.300 -0.001 0.000 0.984 284 D CA 1.447 55.524 54.000 0.128 0.000 0.834 284 D CB -0.451 40.405 40.800 0.093 0.000 0.955 284 D HN 0.242 nan 8.370 nan 0.000 0.465 285 S N 0.429 116.128 115.700 -0.002 0.000 2.383 285 S HA -0.189 4.282 4.470 0.002 0.000 0.227 285 S C 1.877 176.409 174.600 -0.115 0.000 1.026 285 S CA 1.008 59.187 58.200 -0.035 0.000 0.981 285 S CB -0.107 63.122 63.200 0.048 0.000 0.818 285 S HN 0.198 nan 8.310 nan 0.000 0.472 286 Q N 1.442 121.194 119.800 -0.079 0.000 2.050 286 Q HA -0.079 4.263 4.340 0.002 0.000 0.202 286 Q C 1.964 177.868 176.000 -0.160 0.000 0.980 286 Q CA 1.746 57.515 55.803 -0.056 0.000 0.840 286 Q CB -0.600 28.082 28.738 -0.094 0.000 0.898 286 Q HN 0.335 nan 8.270 nan 0.000 0.424 287 V N 0.794 120.576 119.914 -0.220 0.000 2.295 287 V HA -0.286 3.836 4.120 0.002 0.000 0.246 287 V C 2.313 178.325 176.094 -0.136 0.000 1.049 287 V CA 1.857 64.053 62.300 -0.174 0.000 1.024 287 V CB -1.353 30.388 31.823 -0.136 0.000 0.648 287 V HN 0.546 nan 8.190 nan 0.000 0.447 288 A N -0.351 122.384 122.820 -0.140 0.000 1.877 288 A HA -0.133 4.188 4.320 0.002 0.000 0.216 288 A C 2.182 179.635 177.584 -0.219 0.000 1.186 288 A CA 1.537 53.494 52.037 -0.134 0.000 0.620 288 A CB -0.511 18.426 19.000 -0.104 0.000 0.822 288 A HN 0.390 nan 8.150 nan 0.000 0.443 289 L N -0.077 120.890 121.223 -0.426 0.000 2.141 289 L HA -0.132 4.209 4.340 0.002 0.000 0.209 289 L C 2.351 178.893 176.870 -0.547 0.000 1.094 289 L CA 1.800 56.189 54.840 -0.752 0.000 0.763 289 L CB -1.409 39.576 42.059 -1.790 0.000 0.908 289 L HN 0.556 nan 8.230 nan 0.000 0.437 290 E N -0.267 119.758 120.200 -0.291 0.000 2.106 290 E HA -0.214 4.137 4.350 0.002 0.000 0.192 290 E C 2.102 178.693 176.600 -0.015 0.000 0.984 290 E CA 0.956 57.362 56.400 0.010 0.000 0.806 290 E CB 0.071 29.807 29.700 0.061 0.000 0.750 290 E HN 0.464 nan 8.360 nan 0.000 0.458 291 K N 0.579 120.945 120.400 -0.057 0.000 2.057 291 K HA -0.088 4.233 4.320 0.002 0.000 0.206 291 K C 2.230 178.816 176.600 -0.023 0.000 1.050 291 K CA 0.836 57.102 56.287 -0.035 0.000 0.935 291 K CB -0.092 32.387 32.500 -0.035 0.000 0.715 291 K HN 0.084 nan 8.250 nan 0.000 0.439 292 L N 0.646 121.858 121.223 -0.017 0.000 2.046 292 L HA -0.143 4.198 4.340 0.002 0.000 0.208 292 L C 2.660 179.586 176.870 0.094 0.000 1.077 292 L CA 1.029 55.919 54.840 0.084 0.000 0.747 292 L CB -0.250 41.841 42.059 0.053 0.000 0.896 292 L HN 0.254 nan 8.230 nan 0.000 0.432 293 M N -0.222 119.408 119.600 0.050 0.000 2.159 293 M HA -0.232 4.249 4.480 0.002 0.000 0.263 293 M C 1.848 178.185 176.300 0.062 0.000 1.063 293 M CA 1.881 57.241 55.300 0.099 0.000 1.110 293 M CB -0.209 32.499 32.600 0.181 0.000 1.374 293 M HN 0.321 nan 8.290 nan 0.000 0.411 294 N N -0.690 118.026 118.700 0.026 0.000 2.216 294 N HA -0.183 4.559 4.740 0.002 0.000 0.183 294 N C 1.587 177.063 175.510 -0.058 0.000 1.017 294 N CA 1.126 54.174 53.050 -0.004 0.000 0.861 294 N CB 0.015 38.497 38.487 -0.008 0.000 0.986 294 N HN 0.455 nan 8.380 nan 0.000 0.428 295 E N 0.372 120.493 120.200 -0.131 0.000 2.190 295 E HA -0.039 4.313 4.350 0.002 0.000 0.191 295 E C -0.339 176.006 176.600 -0.426 0.000 0.978 295 E CA 0.475 56.689 56.400 -0.312 0.000 0.839 295 E CB 0.308 29.726 29.700 -0.471 0.000 0.787 295 E HN 0.432 nan 8.360 nan 0.000 0.473 296 H N 0.077 119.149 119.070 0.004 0.000 2.511 296 H HA 0.193 4.750 4.556 0.002 0.000 0.328 296 H C 0.075 175.411 175.328 0.013 0.000 1.044 296 H CA -0.440 55.611 56.048 0.005 0.000 1.212 296 H CB 1.700 31.463 29.762 0.001 0.000 1.428 296 H HN 0.071 nan 8.280 nan 0.000 0.483 297 E N 2.005 122.270 120.200 0.109 0.000 2.204 297 E HA -0.212 4.139 4.350 0.002 0.000 0.195 297 E C 1.086 177.732 176.600 0.076 0.000 0.990 297 E CA 0.949 57.389 56.400 0.067 0.000 0.821 297 E CB 0.170 29.892 29.700 0.037 0.000 0.750 297 E HN 0.688 nan 8.360 nan 0.000 0.477 298 Q N 0.271 120.126 119.800 0.091 0.000 2.291 298 Q HA -0.043 4.298 4.340 0.002 0.000 0.205 298 Q C 0.273 176.323 176.000 0.083 0.000 0.970 298 Q CA 0.470 56.314 55.803 0.068 0.000 0.876 298 Q CB 0.332 29.093 28.738 0.038 0.000 0.935 298 Q HN 0.065 nan 8.270 nan 0.000 0.455 299 V N 2.183 122.162 119.914 0.107 0.000 2.339 299 V HA 0.023 4.144 4.120 0.002 0.000 0.261 299 V C 0.572 176.741 176.094 0.125 0.000 1.058 299 V CA 0.172 62.542 62.300 0.116 0.000 0.897 299 V CB 0.889 32.785 31.823 0.121 0.000 1.052 299 V HN 0.257 nan 8.190 nan 0.000 0.480 300 E N 3.415 123.686 120.200 0.120 0.000 2.250 300 E HA 0.343 4.694 4.350 0.002 0.000 0.192 300 E C 1.022 177.679 176.600 0.096 0.000 0.986 300 E CA 0.665 57.124 56.400 0.098 0.000 0.849 300 E CB 0.604 30.360 29.700 0.093 0.000 0.797 300 E HN 0.799 nan 8.360 nan 0.000 0.482 301 G N 0.562 109.447 108.800 0.141 0.000 2.451 301 G HA2 0.451 4.413 3.960 0.002 0.000 0.292 301 G HA3 0.451 4.413 3.960 0.002 0.000 0.292 301 G C -1.698 173.348 174.900 0.244 0.000 1.427 301 G CA -0.758 44.421 45.100 0.132 0.000 0.792 301 G HN 0.114 nan 8.290 nan 0.000 0.498 302 F N -1.642 118.316 119.950 0.012 0.000 2.807 302 F HA 0.843 5.371 4.527 0.002 0.000 0.316 302 F C -1.336 174.475 175.800 0.019 0.000 1.162 302 F CA -1.153 56.850 58.000 0.004 0.000 0.910 302 F CB 1.513 40.507 39.000 -0.010 0.000 1.314 302 F HN 0.835 nan 8.300 nan 0.000 0.454 303 E N 0.961 121.217 120.200 0.093 0.000 2.311 303 E HA 0.564 4.915 4.350 0.002 0.000 0.281 303 E C -1.586 175.114 176.600 0.168 0.000 0.905 303 E CA -1.290 55.139 56.400 0.049 0.000 0.778 303 E CB 2.331 32.084 29.700 0.088 0.000 1.240 303 E HN 1.125 nan 8.360 nan 0.000 0.410 304 V N 0.926 120.958 119.914 0.197 0.000 2.649 304 V HA 0.462 4.583 4.120 0.002 0.000 0.292 304 V C -0.327 175.839 176.094 0.119 0.000 1.055 304 V CA -0.078 62.310 62.300 0.146 0.000 1.023 304 V CB 0.870 32.792 31.823 0.166 0.000 0.992 304 V HN 0.838 nan 8.190 nan 0.000 0.480 305 Q N 2.094 121.941 119.800 0.079 0.000 2.605 305 Q HA 0.410 4.751 4.340 0.002 0.000 0.296 305 Q C 0.368 176.398 176.000 0.050 0.000 1.056 305 Q CA -0.896 54.967 55.803 0.099 0.000 0.778 305 Q CB 2.361 31.179 28.738 0.133 0.000 1.497 305 Q HN 0.720 nan 8.270 nan 0.000 0.443 306 Q N 0.064 119.818 119.800 -0.078 0.000 2.119 306 Q HA -0.082 4.259 4.340 0.002 0.000 0.201 306 Q C 1.577 177.389 176.000 -0.312 0.000 0.972 306 Q CA 1.682 57.283 55.803 -0.337 0.000 0.847 306 Q CB -0.102 28.088 28.738 -0.913 0.000 0.903 306 Q HN 0.852 nan 8.270 nan 0.000 0.433 307 G N -0.850 107.845 108.800 -0.174 0.000 2.939 307 G HA2 0.385 4.347 3.960 0.002 0.000 0.210 307 G HA3 0.385 4.347 3.960 0.002 0.000 0.210 307 G C 0.355 175.334 174.900 0.133 0.000 1.160 307 G CA 0.426 45.654 45.100 0.213 0.000 0.770 307 G HN 0.460 nan 8.290 nan 0.000 0.543 308 G N -0.624 108.043 108.800 -0.222 0.000 2.367 308 G HA2 0.347 4.308 3.960 0.002 0.000 0.272 308 G HA3 0.347 4.308 3.960 0.002 0.000 0.272 308 G C -1.862 172.591 174.900 -0.744 0.000 1.271 308 G CA -0.856 43.682 45.100 -0.936 0.000 0.893 308 G HN 0.288 nan 8.290 nan 0.000 0.485 309 I N 0.444 120.457 120.570 -0.928 0.000 2.466 309 I HA 0.476 4.648 4.170 0.002 0.000 0.289 309 I C -0.879 174.908 176.117 -0.550 0.000 1.026 309 I CA -0.762 60.240 61.300 -0.497 0.000 1.078 309 I CB 2.057 39.884 38.000 -0.288 0.000 1.249 309 I HN 0.388 nan 8.210 nan 0.000 0.429 310 L N 8.284 129.354 121.223 -0.254 0.000 2.260 310 L HA 0.547 4.888 4.340 0.002 0.000 0.289 310 L C -0.590 176.300 176.870 0.034 0.000 1.057 310 L CA -0.085 54.699 54.840 -0.093 0.000 0.811 310 L CB 1.081 43.144 42.059 0.006 0.000 1.184 310 L HN 0.347 nan 8.230 nan 0.000 0.429 311 V N 4.542 124.491 119.914 0.058 0.000 2.555 311 V HA 0.795 4.917 4.120 0.002 0.000 0.302 311 V C 0.116 176.297 176.094 0.146 0.000 1.038 311 V CA -0.665 61.714 62.300 0.131 0.000 0.887 311 V CB 1.543 33.432 31.823 0.110 0.000 0.991 311 V HN 0.890 nan 8.190 nan 0.000 0.434 312 A N 5.848 128.756 122.820 0.147 0.000 2.258 312 A HA 0.859 5.181 4.320 0.002 0.000 0.316 312 A C -0.752 176.905 177.584 0.122 0.000 1.279 312 A CA -0.372 51.740 52.037 0.125 0.000 0.876 312 A CB 0.332 19.360 19.000 0.046 0.000 1.170 312 A HN 0.781 nan 8.150 nan 0.000 0.520 313 L N 1.625 122.927 121.223 0.132 0.000 2.303 313 L HA 0.481 4.823 4.340 0.002 0.000 0.266 313 L C 0.293 177.238 176.870 0.125 0.000 1.011 313 L CA -1.061 53.852 54.840 0.122 0.000 0.818 313 L CB 1.733 43.860 42.059 0.112 0.000 1.326 313 L HN 0.637 nan 8.230 nan 0.000 0.435 314 K N 0.922 121.375 120.400 0.089 0.000 2.436 314 K HA 0.038 4.360 4.320 0.002 0.000 0.275 314 K C -0.265 176.346 176.600 0.017 0.000 0.999 314 K CA -0.329 55.978 56.287 0.033 0.000 0.980 314 K CB 0.432 32.941 32.500 0.014 0.000 0.919 314 K HN 0.253 nan 8.250 nan 0.000 0.484 315 K N 2.632 123.004 120.400 -0.047 0.000 2.511 315 K HA -0.185 4.137 4.320 0.002 0.000 0.277 315 K C -0.301 176.336 176.600 0.063 0.000 1.025 315 K CA 1.166 57.447 56.287 -0.011 0.000 1.112 315 K CB -0.076 32.386 32.500 -0.063 0.000 0.859 315 K HN 0.648 nan 8.250 nan 0.000 0.485 316 D N 1.520 122.009 120.400 0.149 0.000 2.792 316 D HA -0.188 4.454 4.640 0.002 0.000 0.192 316 D C 0.528 176.982 176.300 0.257 0.000 1.007 316 D CA 1.544 55.710 54.000 0.278 0.000 1.020 316 D CB -1.220 39.694 40.800 0.191 0.000 1.089 316 D HN 0.527 nan 8.370 nan 0.000 0.438 317 S N -0.549 115.234 115.700 0.139 0.000 2.469 317 S HA -0.086 4.385 4.470 0.002 0.000 0.238 317 S C 1.446 176.061 174.600 0.024 0.000 0.998 317 S CA 0.727 58.971 58.200 0.073 0.000 0.957 317 S CB -0.242 62.984 63.200 0.044 0.000 0.764 317 S HN 0.477 nan 8.310 nan 0.000 0.514 318 F N 1.427 121.291 119.950 -0.143 0.000 2.269 318 F HA -0.042 4.486 4.527 0.002 0.000 0.301 318 F C 0.971 176.490 175.800 -0.469 0.000 1.082 318 F CA 1.071 58.863 58.000 -0.347 0.000 1.360 318 F CB -0.271 38.426 39.000 -0.506 0.000 1.041 318 F HN 0.148 nan 8.300 nan 0.000 0.512 319 F N -0.076 119.842 119.950 -0.052 0.000 2.732 319 F HA 0.120 4.649 4.527 0.002 0.000 0.303 319 F C 0.645 176.344 175.800 -0.168 0.000 1.110 319 F CA -0.137 57.780 58.000 -0.138 0.000 1.355 319 F CB -0.543 38.470 39.000 0.022 0.000 1.081 319 F HN -0.159 nan 8.300 nan 0.000 0.565 320 D N 0.624 120.969 120.400 -0.091 0.000 2.441 320 D HA 0.032 4.674 4.640 0.002 0.000 0.221 320 D C 0.750 176.933 176.300 -0.195 0.000 1.156 320 D CA 0.067 54.007 54.000 -0.099 0.000 0.896 320 D CB 0.548 41.299 40.800 -0.082 0.000 1.028 320 D HN 0.045 nan 8.370 nan 0.000 0.509 321 D N 2.313 122.614 120.400 -0.166 0.000 2.133 321 D HA -0.209 4.432 4.640 0.002 0.000 0.195 321 D C 1.523 177.711 176.300 -0.187 0.000 0.997 321 D CA 1.081 54.964 54.000 -0.196 0.000 0.840 321 D CB 0.269 40.991 40.800 -0.129 0.000 0.947 321 D HN 0.493 nan 8.370 nan 0.000 0.452 322 E N 0.169 120.285 120.200 -0.140 0.000 2.051 322 E HA -0.135 4.216 4.350 0.002 0.000 0.192 322 E C 1.909 178.405 176.600 -0.173 0.000 0.991 322 E CA 0.546 56.871 56.400 -0.124 0.000 0.799 322 E CB -0.430 29.220 29.700 -0.084 0.000 0.748 322 E HN 0.228 nan 8.360 nan 0.000 0.449 323 L N 0.159 121.258 121.223 -0.207 0.000 2.017 323 L HA -0.117 4.225 4.340 0.002 0.000 0.208 323 L C 2.081 178.773 176.870 -0.297 0.000 1.073 323 L CA 1.486 56.161 54.840 -0.276 0.000 0.745 323 L CB -0.517 41.400 42.059 -0.236 0.000 0.894 323 L HN 0.211 nan 8.230 nan 0.000 0.432 324 I N -0.082 120.267 120.570 -0.368 0.000 2.208 324 I HA -0.305 3.867 4.170 0.002 0.000 0.245 324 I C 2.560 178.442 176.117 -0.391 0.000 1.097 324 I CA 1.628 62.581 61.300 -0.578 0.000 1.363 324 I CB -1.217 36.299 38.000 -0.807 0.000 1.051 324 I HN 0.521 nan 8.210 nan 0.000 0.413 325 E N 1.080 121.126 120.200 -0.257 0.000 2.077 325 E HA -0.222 4.130 4.350 0.002 0.000 0.193 325 E C 2.163 178.720 176.600 -0.073 0.000 0.989 325 E CA 1.141 57.462 56.400 -0.132 0.000 0.800 325 E CB 0.140 29.778 29.700 -0.103 0.000 0.746 325 E HN 0.416 nan 8.360 nan 0.000 0.452 326 K N 0.144 120.480 120.400 -0.106 0.000 2.097 326 K HA -0.121 4.200 4.320 0.002 0.000 0.206 326 K C 2.171 178.756 176.600 -0.024 0.000 1.049 326 K CA 1.212 57.459 56.287 -0.067 0.000 0.933 326 K CB -0.085 32.329 32.500 -0.144 0.000 0.717 326 K HN 0.231 nan 8.250 nan 0.000 0.442 327 I N 0.959 121.509 120.570 -0.033 0.000 2.252 327 I HA -0.264 3.908 4.170 0.002 0.000 0.245 327 I C 2.531 178.733 176.117 0.141 0.000 1.102 327 I CA 1.046 62.387 61.300 0.069 0.000 1.385 327 I CB -0.390 37.712 38.000 0.170 0.000 1.064 327 I HN 0.134 nan 8.210 nan 0.000 0.414 328 A N 1.100 124.052 122.820 0.219 0.000 1.902 328 A HA -0.175 4.146 4.320 0.002 0.000 0.217 328 A C 2.298 179.936 177.584 0.090 0.000 1.181 328 A CA 1.520 53.685 52.037 0.213 0.000 0.623 328 A CB -0.832 18.313 19.000 0.243 0.000 0.818 328 A HN 0.384 nan 8.150 nan 0.000 0.443 329 I N -0.334 120.270 120.570 0.057 0.000 2.226 329 I HA -0.275 3.897 4.170 0.002 0.000 0.245 329 I C 2.951 179.086 176.117 0.029 0.000 1.100 329 I CA 1.012 62.333 61.300 0.035 0.000 1.374 329 I CB -0.337 37.678 38.000 0.024 0.000 1.057 329 I HN 0.370 nan 8.210 nan 0.000 0.413 330 A N 1.070 123.907 122.820 0.030 0.000 1.898 330 A HA -0.151 4.170 4.320 0.002 0.000 0.216 330 A C 2.294 179.878 177.584 0.000 0.000 1.181 330 A CA 1.398 53.444 52.037 0.015 0.000 0.620 330 A CB -0.739 18.270 19.000 0.015 0.000 0.819 330 A HN 0.357 nan 8.150 nan 0.000 0.442 331 I N -0.255 120.316 120.570 0.001 0.000 2.179 331 I HA -0.276 3.895 4.170 0.002 0.000 0.242 331 I C 2.973 179.091 176.117 0.002 0.000 1.088 331 I CA 1.095 62.388 61.300 -0.012 0.000 1.357 331 I CB -0.349 37.639 38.000 -0.019 0.000 1.051 331 I HN 0.357 nan 8.210 nan 0.000 0.409 332 A N 0.242 123.071 122.820 0.015 0.000 1.933 332 A HA -0.193 4.128 4.320 0.002 0.000 0.218 332 A C 2.363 179.954 177.584 0.012 0.000 1.175 332 A CA 2.362 54.409 52.037 0.015 0.000 0.628 332 A CB -1.041 17.974 19.000 0.024 0.000 0.814 332 A HN 0.389 nan 8.150 nan 0.000 0.444 333 T N -0.069 114.492 114.554 0.012 0.000 2.821 333 T HA -0.083 4.268 4.350 0.002 0.000 0.267 333 T C 1.681 176.388 174.700 0.011 0.000 1.046 333 T CA 1.490 63.597 62.100 0.011 0.000 1.139 333 T CB -0.145 68.730 68.868 0.011 0.000 0.871 333 T HN 0.468 nan 8.240 nan 0.000 0.454 334 E N 1.194 121.399 120.200 0.008 0.000 2.299 334 E HA 0.120 4.472 4.350 0.002 0.000 0.193 334 E C 1.199 177.814 176.600 0.024 0.000 0.998 334 E CA 0.037 56.447 56.400 0.016 0.000 0.851 334 E CB -0.203 29.501 29.700 0.006 0.000 0.795 334 E HN 0.270 nan 8.360 nan 0.000 0.492 335 S N 1.729 117.436 115.700 0.011 0.000 2.515 335 S HA -0.010 4.461 4.470 0.002 0.000 0.285 335 S C 1.415 176.018 174.600 0.005 0.000 1.265 335 S CA -0.350 57.853 58.200 0.005 0.000 1.079 335 S CB 0.500 63.694 63.200 -0.010 0.000 0.877 335 S HN 0.234 nan 8.310 nan 0.000 0.493 336 R N 3.778 124.281 120.500 0.005 0.000 2.148 336 R HA 0.001 4.343 4.340 0.002 0.000 0.227 336 R C 0.310 176.604 176.300 -0.009 0.000 1.103 336 R CA 0.796 56.895 56.100 -0.003 0.000 0.983 336 R CB -0.154 30.138 30.300 -0.012 0.000 0.874 336 R HN 0.628 nan 8.270 nan 0.000 0.451 337 Q N 1.174 120.966 119.800 -0.013 0.000 2.226 337 Q HA 0.299 4.640 4.340 0.002 0.000 0.256 337 Q C -0.830 175.166 176.000 -0.007 0.000 0.962 337 Q CA -0.773 55.023 55.803 -0.012 0.000 0.887 337 Q CB 2.192 30.919 28.738 -0.017 0.000 1.282 337 Q HN 0.065 nan 8.270 nan 0.000 0.449 338 S N 1.090 116.789 115.700 -0.002 0.000 2.516 338 S HA 0.119 4.590 4.470 0.002 0.000 0.282 338 S C -0.111 174.492 174.600 0.006 0.000 1.286 338 S CA -0.447 57.755 58.200 0.004 0.000 1.066 338 S CB 0.370 63.574 63.200 0.006 0.000 0.884 338 S HN 0.285 nan 8.310 nan 0.000 0.491 339 V N 3.633 123.553 119.914 0.010 0.000 2.644 339 V HA 0.301 4.422 4.120 0.002 0.000 0.295 339 V C 1.117 177.225 176.094 0.023 0.000 1.053 339 V CA -0.039 62.271 62.300 0.016 0.000 0.987 339 V CB 1.740 33.574 31.823 0.017 0.000 1.006 339 V HN 1.054 nan 8.190 nan 0.000 0.472 340 S N 0.914 116.632 115.700 0.029 0.000 2.526 340 S HA 0.256 4.727 4.470 0.002 0.000 0.220 340 S C 0.391 175.015 174.600 0.041 0.000 1.017 340 S CA 0.333 58.552 58.200 0.032 0.000 0.930 340 S CB 0.346 63.564 63.200 0.031 0.000 0.856 340 S HN 1.083 nan 8.310 nan 0.000 0.497 341 S N -0.221 115.507 115.700 0.047 0.000 2.552 341 S HA 0.691 5.162 4.470 0.002 0.000 0.272 341 S C -1.538 173.095 174.600 0.055 0.000 1.150 341 S CA -0.716 57.518 58.200 0.058 0.000 0.849 341 S CB 1.585 64.821 63.200 0.061 0.000 1.113 341 S HN 0.370 nan 8.310 nan 0.000 0.458 342 V N 2.453 122.408 119.914 0.068 0.000 2.569 342 V HA 0.754 4.876 4.120 0.002 0.000 0.301 342 V C -0.039 176.075 176.094 0.033 0.000 1.044 342 V CA -0.364 61.937 62.300 0.001 0.000 0.874 342 V CB 1.636 33.462 31.823 0.004 0.000 1.002 342 V HN 1.179 nan 8.190 nan 0.000 0.424 343 S N 4.021 119.678 115.700 -0.072 0.000 2.549 343 S HA 0.876 5.347 4.470 0.002 0.000 0.297 343 S C -1.118 173.410 174.600 -0.120 0.000 1.115 343 S CA -0.535 57.699 58.200 0.057 0.000 1.059 343 S CB 1.499 64.752 63.200 0.089 0.000 1.046 343 S HN 0.341 nan 8.310 nan 0.000 0.506 344 F N 0.643 120.670 119.950 0.129 0.000 2.539 344 F HA 0.421 4.950 4.527 0.002 0.000 0.328 344 F C -0.106 175.869 175.800 0.290 0.000 1.148 344 F CA -0.789 57.333 58.000 0.203 0.000 0.940 344 F CB 1.875 41.002 39.000 0.210 0.000 1.194 344 F HN 0.555 nan 8.300 nan 0.000 0.438 345 D N 3.746 124.348 120.400 0.335 0.000 2.381 345 D HA 0.235 4.877 4.640 0.002 0.000 0.235 345 D C -0.834 175.428 176.300 -0.062 0.000 1.068 345 D CA -0.486 53.607 54.000 0.155 0.000 0.832 345 D CB 2.718 43.591 40.800 0.121 0.000 1.101 345 D HN 0.363 nan 8.370 nan 0.000 0.515 346 L N 4.051 124.983 121.223 -0.486 0.000 2.361 346 L HA 0.241 4.582 4.340 0.002 0.000 0.278 346 L C -1.006 175.708 176.870 -0.261 0.000 1.113 346 L CA 0.056 54.463 54.840 -0.721 0.000 0.849 346 L CB 0.264 41.475 42.059 -1.413 0.000 1.155 346 L HN 0.250 nan 8.230 nan 0.000 0.452 347 L N 6.426 127.582 121.223 -0.112 0.000 2.280 347 L HA 0.493 4.834 4.340 0.002 0.000 0.287 347 L C 0.071 176.962 176.870 0.036 0.000 1.023 347 L CA -0.711 54.127 54.840 -0.004 0.000 0.819 347 L CB 0.847 42.940 42.059 0.056 0.000 1.212 347 L HN 0.536 nan 8.230 nan 0.000 0.420 348 K N 3.361 123.788 120.400 0.044 0.000 2.106 348 K HA 0.559 4.880 4.320 0.002 0.000 0.246 348 K C -0.336 176.319 176.600 0.091 0.000 0.987 348 K CA -0.869 55.462 56.287 0.073 0.000 0.904 348 K CB 2.000 34.539 32.500 0.064 0.000 1.071 348 K HN 0.442 nan 8.250 nan 0.000 0.453 349 L N 1.339 122.622 121.223 0.100 0.000 2.462 349 L HA 0.176 4.518 4.340 0.002 0.000 0.272 349 L C 1.063 177.974 176.870 0.068 0.000 1.166 349 L CA -0.152 54.744 54.840 0.092 0.000 0.880 349 L CB 0.326 42.440 42.059 0.091 0.000 1.142 349 L HN 0.618 nan 8.230 nan 0.000 0.473 350 G N 3.630 112.472 108.800 0.071 0.000 2.434 350 G HA2 0.631 4.592 3.960 0.002 0.000 0.330 350 G HA3 0.631 4.592 3.960 0.002 0.000 0.330 350 G C -2.651 172.266 174.900 0.027 0.000 1.155 350 G CA -1.131 44.005 45.100 0.059 0.000 0.917 350 G HN 0.352 nan 8.290 nan 0.000 0.493 351 P HA 0.263 nan 4.420 nan 0.000 0.276 351 P C 0.572 177.866 177.300 -0.010 0.000 1.261 351 P CA -0.098 62.972 63.100 -0.050 0.000 0.800 351 P CB 1.134 32.734 31.700 -0.168 0.000 1.066 352 G N -0.295 108.501 108.800 -0.007 0.000 2.606 352 G HA2 0.401 4.362 3.960 0.002 0.000 0.252 352 G HA3 0.401 4.362 3.960 0.002 0.000 0.252 352 G C -0.067 174.848 174.900 0.024 0.000 1.206 352 G CA -0.222 44.884 45.100 0.010 0.000 0.861 352 G HN 0.658 nan 8.290 nan 0.000 0.561 353 A N 0.008 122.852 122.820 0.040 0.000 2.561 353 A HA 0.482 4.803 4.320 0.002 0.000 0.234 353 A C 0.799 178.416 177.584 0.055 0.000 1.055 353 A CA 1.163 53.237 52.037 0.062 0.000 0.756 353 A CB 0.131 19.183 19.000 0.087 0.000 0.986 353 A HN 1.690 nan 8.150 nan 0.000 0.505 354 S N 0.661 116.396 115.700 0.058 0.000 2.587 354 S HA 0.471 4.942 4.470 0.002 0.000 0.269 354 S C -1.112 173.507 174.600 0.031 0.000 1.154 354 S CA -0.655 57.563 58.200 0.030 0.000 0.824 354 S CB 0.634 63.852 63.200 0.030 0.000 1.118 354 S HN 1.563 nan 8.310 nan 0.000 0.462 355 L N 3.243 124.460 121.223 -0.010 0.000 2.426 355 L HA 0.625 4.967 4.340 0.002 0.000 0.271 355 L C -0.750 176.149 176.870 0.048 0.000 1.169 355 L CA 0.199 55.030 54.840 -0.014 0.000 0.836 355 L CB 0.958 42.989 42.059 -0.047 0.000 1.112 355 L HN 0.464 nan 8.230 nan 0.000 0.465 356 V N 4.388 124.337 119.914 0.058 0.000 2.407 356 V HA 0.569 4.690 4.120 0.002 0.000 0.278 356 V C 0.352 176.487 176.094 0.068 0.000 1.037 356 V CA -0.046 62.320 62.300 0.110 0.000 0.900 356 V CB 1.122 32.994 31.823 0.081 0.000 0.983 356 V HN 1.000 nan 8.190 nan 0.000 0.459 357 T N 1.749 116.351 114.554 0.080 0.000 2.916 357 T HA 0.575 4.926 4.350 0.002 0.000 0.292 357 T C 0.512 175.247 174.700 0.058 0.000 1.064 357 T CA -0.798 61.332 62.100 0.050 0.000 1.011 357 T CB 1.523 70.410 68.868 0.032 0.000 1.152 357 T HN 0.103 nan 8.240 nan 0.000 0.510 358 L N 0.757 122.004 121.223 0.040 0.000 2.450 358 L HA 0.175 4.517 4.340 0.002 0.000 0.224 358 L C 2.626 179.519 176.870 0.038 0.000 1.149 358 L CA 1.608 56.470 54.840 0.037 0.000 0.816 358 L CB -1.198 40.876 42.059 0.024 0.000 0.932 358 L HN 0.950 nan 8.230 nan 0.000 0.449 359 A N 0.451 123.293 122.820 0.036 0.000 2.044 359 A HA -0.014 4.308 4.320 0.002 0.000 0.213 359 A C 1.831 179.436 177.584 0.035 0.000 1.169 359 A CA 0.938 52.992 52.037 0.029 0.000 0.724 359 A CB -0.342 18.669 19.000 0.018 0.000 0.840 359 A HN 0.570 nan 8.150 nan 0.000 0.463 360 N N -0.678 118.054 118.700 0.053 0.000 2.184 360 N HA -0.034 4.707 4.740 0.002 0.000 0.206 360 N C 1.079 176.671 175.510 0.137 0.000 1.151 360 N CA 0.987 54.068 53.050 0.052 0.000 0.878 360 N CB -0.384 38.119 38.487 0.027 0.000 1.014 360 N HN 0.232 nan 8.380 nan 0.000 0.512 361 S N 0.288 116.094 115.700 0.176 0.000 2.440 361 S HA -0.076 4.395 4.470 0.002 0.000 0.238 361 S C 1.453 176.233 174.600 0.300 0.000 1.010 361 S CA 0.356 58.717 58.200 0.267 0.000 0.972 361 S CB -0.179 63.101 63.200 0.135 0.000 0.774 361 S HN 0.144 nan 8.310 nan 0.000 0.501 362 R N 0.607 121.208 120.500 0.169 0.000 2.334 362 R HA 0.301 4.642 4.340 0.002 0.000 0.220 362 R C 2.134 178.488 176.300 0.089 0.000 0.917 362 R CA 0.682 56.861 56.100 0.131 0.000 1.073 362 R CB -1.268 29.074 30.300 0.070 0.000 1.056 362 R HN 0.652 nan 8.270 nan 0.000 0.506 363 R N 0.474 120.993 120.500 0.032 0.000 2.299 363 R HA 0.146 4.487 4.340 0.002 0.000 0.197 363 R C 0.253 176.410 176.300 -0.239 0.000 0.971 363 R CA 0.560 56.571 56.100 -0.148 0.000 1.030 363 R CB -0.716 29.416 30.300 -0.279 0.000 0.932 363 R HN 0.020 nan 8.270 nan 0.000 0.477 364 F N 1.408 121.372 119.950 0.024 0.000 2.405 364 F HA 0.326 4.855 4.527 0.003 0.000 0.355 364 F C 0.633 176.453 175.800 0.033 0.000 1.121 364 F CA -0.988 57.030 58.000 0.031 0.000 1.112 364 F CB 1.549 40.570 39.000 0.036 0.000 1.126 364 F HN 0.156 nan 8.300 nan 0.000 0.481 365 E N 4.427 124.735 120.200 0.181 0.000 2.354 365 E HA 0.186 4.538 4.350 0.002 0.000 0.269 365 E C -2.173 174.509 176.600 0.137 0.000 1.036 365 E CA -1.788 54.689 56.400 0.128 0.000 0.876 365 E CB 0.536 30.291 29.700 0.092 0.000 1.009 365 E HN 0.271 nan 8.360 nan 0.000 0.416 366 P HA -0.046 nan 4.420 nan 0.000 0.268 366 P C -1.068 176.294 177.300 0.103 0.000 1.208 366 P CA 0.411 63.572 63.100 0.102 0.000 0.777 366 P CB 0.465 32.221 31.700 0.093 0.000 0.875 367 E N 1.126 121.382 120.200 0.093 0.000 2.115 367 E HA 0.271 4.622 4.350 0.002 0.000 0.282 367 E C -0.809 175.848 176.600 0.095 0.000 0.987 367 E CA -0.419 56.029 56.400 0.080 0.000 0.797 367 E CB 0.329 30.073 29.700 0.072 0.000 1.086 367 E HN 0.386 nan 8.360 nan 0.000 0.397 368 C N 3.662 123.009 119.300 0.079 0.000 2.341 368 C HA 0.646 5.108 4.460 0.002 0.000 0.338 368 C C 0.222 175.304 174.990 0.152 0.000 1.257 368 C CA -0.657 58.453 59.018 0.153 0.000 1.883 368 C CB 0.151 28.027 27.740 0.227 0.000 2.334 368 C HN 0.794 nan 8.230 nan 0.000 0.524 369 R N 1.175 121.860 120.500 0.309 0.000 2.739 369 R HA 0.810 5.152 4.340 0.002 0.000 0.271 369 R C -2.306 174.193 176.300 0.332 0.000 1.010 369 R CA -0.403 55.911 56.100 0.357 0.000 0.897 369 R CB 1.966 32.389 30.300 0.204 0.000 1.236 369 R HN 0.566 nan 8.270 nan 0.000 0.466 370 V N 3.700 123.796 119.914 0.303 0.000 2.733 370 V HA 0.590 4.712 4.120 0.002 0.000 0.306 370 V C -1.679 174.545 176.094 0.217 0.000 1.084 370 V CA -0.447 61.924 62.300 0.118 0.000 0.905 370 V CB 2.187 33.900 31.823 -0.183 0.000 1.010 370 V HN 0.550 nan 8.190 nan 0.000 0.424 371 V N 7.489 127.494 119.914 0.151 0.000 2.540 371 V HA 0.596 4.718 4.120 0.002 0.000 0.302 371 V C -0.747 175.422 176.094 0.124 0.000 1.035 371 V CA -0.639 61.765 62.300 0.173 0.000 0.873 371 V CB 1.675 33.574 31.823 0.126 0.000 0.992 371 V HN 0.718 nan 8.190 nan 0.000 0.428 372 L N 4.625 125.942 121.223 0.158 0.000 2.313 372 L HA 0.548 4.889 4.340 0.002 0.000 0.283 372 L C 0.060 176.982 176.870 0.086 0.000 1.013 372 L CA -0.156 54.746 54.840 0.103 0.000 0.816 372 L CB 1.771 43.901 42.059 0.118 0.000 1.236 372 L HN 0.532 nan 8.230 nan 0.000 0.419 373 Q N 4.169 124.003 119.800 0.057 0.000 2.267 373 Q HA 0.605 4.946 4.340 0.002 0.000 0.255 373 Q C -0.688 175.337 176.000 0.041 0.000 0.923 373 Q CA -0.001 55.831 55.803 0.048 0.000 0.925 373 Q CB 2.240 31.001 28.738 0.038 0.000 1.195 373 Q HN 0.509 nan 8.270 nan 0.000 0.417 374 I N 0.458 121.052 120.570 0.040 0.000 2.934 374 I HA 0.375 4.547 4.170 0.002 0.000 0.306 374 I C -0.222 175.911 176.117 0.027 0.000 1.110 374 I CA -0.805 60.515 61.300 0.033 0.000 1.019 374 I CB 2.583 40.606 38.000 0.039 0.000 1.227 374 I HN 0.460 nan 8.210 nan 0.000 0.434 375 E N 3.574 123.787 120.200 0.022 0.000 2.241 375 E HA 0.520 4.872 4.350 0.002 0.000 0.263 375 E C -1.955 174.654 176.600 0.015 0.000 0.882 375 E CA -0.519 55.892 56.400 0.018 0.000 0.769 375 E CB 2.242 31.951 29.700 0.015 0.000 1.185 375 E HN 0.363 nan 8.360 nan 0.000 0.415 376 V N 5.564 125.487 119.914 0.014 0.000 2.326 376 V HA 0.358 4.479 4.120 0.002 0.000 0.281 376 V C -0.234 175.866 176.094 0.009 0.000 1.015 376 V CA -0.645 61.662 62.300 0.012 0.000 0.823 376 V CB 1.209 33.039 31.823 0.012 0.000 1.009 376 V HN 0.548 nan 8.190 nan 0.000 0.436 377 K N 6.124 126.529 120.400 0.008 0.000 2.324 377 K HA 0.613 4.935 4.320 0.002 0.000 0.253 377 K C -2.893 173.710 176.600 0.005 0.000 0.932 377 K CA -2.182 54.109 56.287 0.007 0.000 0.799 377 K CB 2.659 35.163 32.500 0.007 0.000 1.154 377 K HN 0.297 nan 8.250 nan 0.000 0.425 378 P HA 0.003 nan 4.420 nan 0.000 0.271 378 P C -1.171 176.131 177.300 0.003 0.000 1.216 378 P CA -0.435 62.667 63.100 0.003 0.000 0.771 378 P CB 0.884 32.585 31.700 0.002 0.000 0.864 379 V N -0.253 119.663 119.914 0.003 0.000 3.159 379 V HA 0.627 4.749 4.120 0.002 0.000 0.308 379 V C -0.038 176.057 176.094 0.002 0.000 1.190 379 V CA -0.797 61.505 62.300 0.003 0.000 1.037 379 V CB 1.807 33.632 31.823 0.003 0.000 1.060 379 V HN 0.331 nan 8.190 nan 0.000 0.437 380 S N 0.000 115.701 115.700 0.002 0.000 2.498 380 S HA 0.000 4.471 4.470 0.002 0.000 0.327 380 S CA 0.000 58.201 58.200 0.002 0.000 1.107 380 S CB 0.000 63.201 63.200 0.001 0.000 0.593 380 S HN 0.000 nan 8.310 nan 0.000 0.517