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 1p4l_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSLRYFVTA VSRPGLGEPR YMEVGYVDDT EFVRFDSDAE NPRYEPRARW DATA SEQUENCE MEQEGPEYWE RETQKAKGNE QSFRVDLRTL LGYYNQSKGG SHTIQVISGc DATA SEQUENCE EVGSDGRLLR GYQQYAYDGC DYIALNEDLK TWTAADMAAL ITKHKWEQAG DATA SEQUENCE EAERLRAYLE GTcVEWLRRY LKNGNATLLR TDSPKAHVTH HSRPEDKVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELIQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQYYTcHV YHQGLPEPLT LRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.032 177.300 -0.447 0.000 1.155 2 P CA 0.000 62.959 63.100 -0.235 0.000 0.800 2 P CB 0.000 31.632 31.700 -0.114 0.000 0.726 3 H N -0.731 118.342 119.070 0.004 0.000 3.012 3 H HA 0.778 5.335 4.556 0.000 0.000 0.367 3 H C -0.872 174.472 175.328 0.026 0.000 1.211 3 H CA -0.494 55.560 56.048 0.010 0.000 1.139 3 H CB 2.353 32.114 29.762 -0.002 0.000 1.838 3 H HN 0.546 nan 8.280 nan 0.000 0.550 4 S N 1.167 116.986 115.700 0.197 0.000 2.651 4 S HA 0.635 5.105 4.470 0.000 0.000 0.279 4 S C -1.480 173.197 174.600 0.128 0.000 1.148 4 S CA -0.901 57.384 58.200 0.141 0.000 0.837 4 S CB 2.499 65.790 63.200 0.152 0.000 1.138 4 S HN 0.316 nan 8.310 nan 0.000 0.478 5 L N 1.190 122.491 121.223 0.130 0.000 2.457 5 L HA 0.605 4.945 4.340 0.000 0.000 0.266 5 L C -1.056 175.921 176.870 0.180 0.000 0.979 5 L CA -0.275 54.636 54.840 0.119 0.000 0.857 5 L CB 1.248 43.419 42.059 0.186 0.000 1.213 5 L HN 0.840 nan 8.230 nan 0.000 0.418 6 R N 4.561 125.188 120.500 0.211 0.000 2.439 6 R HA 0.459 4.799 4.340 0.000 0.000 0.310 6 R C -1.583 174.896 176.300 0.299 0.000 0.955 6 R CA -0.640 55.649 56.100 0.316 0.000 0.853 6 R CB 1.727 32.309 30.300 0.470 0.000 1.171 6 R HN 0.458 nan 8.270 nan 0.000 0.449 7 Y N 2.288 122.783 120.300 0.324 0.000 2.328 7 Y HA 0.336 4.886 4.550 0.000 0.000 0.337 7 Y C -0.331 175.658 175.900 0.148 0.000 1.008 7 Y CA -0.456 57.819 58.100 0.292 0.000 1.129 7 Y CB 1.073 39.664 38.460 0.220 0.000 1.185 7 Y HN 0.411 nan 8.280 nan 0.000 0.476 8 F N 2.940 123.061 119.950 0.284 0.000 2.402 8 F HA 0.492 5.019 4.527 0.000 0.000 0.355 8 F C -0.415 175.426 175.800 0.069 0.000 1.123 8 F CA -1.020 57.094 58.000 0.189 0.000 1.021 8 F CB 1.040 40.184 39.000 0.241 0.000 1.160 8 F HN 0.077 nan 8.300 nan 0.000 0.451 9 V N 2.828 122.804 119.914 0.104 0.000 2.472 9 V HA 0.596 4.716 4.120 0.000 0.000 0.290 9 V C -0.202 175.813 176.094 -0.132 0.000 1.037 9 V CA -0.468 61.794 62.300 -0.062 0.000 0.908 9 V CB 1.898 33.682 31.823 -0.065 0.000 0.985 9 V HN 0.769 nan 8.190 nan 0.000 0.454 10 T N 3.598 118.001 114.554 -0.251 0.000 2.937 10 T HA 0.734 5.084 4.350 0.000 0.000 0.297 10 T C -0.473 174.088 174.700 -0.232 0.000 0.991 10 T CA -0.374 61.611 62.100 -0.192 0.000 0.990 10 T CB 1.605 70.407 68.868 -0.110 0.000 0.991 10 T HN 0.945 nan 8.240 nan 0.000 0.440 11 A N 2.694 125.423 122.820 -0.152 0.000 2.359 11 A HA 0.831 5.151 4.320 0.000 0.000 0.303 11 A C -0.961 176.644 177.584 0.036 0.000 1.066 11 A CA -0.712 51.312 52.037 -0.021 0.000 0.730 11 A CB 1.213 20.145 19.000 -0.114 0.000 1.211 11 A HN 0.690 nan 8.150 nan 0.000 0.439 12 V N 2.622 122.579 119.914 0.071 0.000 2.524 12 V HA 0.449 4.570 4.120 0.000 0.000 0.297 12 V C 0.406 176.549 176.094 0.083 0.000 1.035 12 V CA -0.423 61.919 62.300 0.070 0.000 0.867 12 V CB 1.549 33.391 31.823 0.030 0.000 1.004 12 V HN 1.122 nan 8.190 nan 0.000 0.426 13 S N 4.855 120.620 115.700 0.108 0.000 2.592 13 S HA 0.659 5.129 4.470 0.000 0.000 0.271 13 S C 0.017 174.649 174.600 0.053 0.000 1.326 13 S CA -0.698 57.561 58.200 0.099 0.000 1.024 13 S CB 0.756 64.041 63.200 0.143 0.000 0.921 13 S HN 0.922 nan 8.310 nan 0.000 0.527 14 R N 0.217 120.742 120.500 0.042 0.000 2.680 14 R HA 0.400 4.740 4.340 0.000 0.000 0.278 14 R C -3.413 172.897 176.300 0.017 0.000 1.582 14 R CA -1.785 54.325 56.100 0.017 0.000 1.177 14 R CB 0.112 30.419 30.300 0.012 0.000 1.232 14 R HN 0.331 nan 8.270 nan 0.000 0.528 15 P HA -0.110 nan 4.420 nan 0.000 0.263 15 P C 0.952 178.258 177.300 0.010 0.000 1.162 15 P CA 1.922 65.031 63.100 0.014 0.000 0.758 15 P CB 0.502 32.206 31.700 0.006 0.000 0.773 16 G N 2.431 111.239 108.800 0.013 0.000 2.244 16 G HA2 -0.272 3.688 3.960 0.000 0.000 0.274 16 G HA3 -0.272 3.688 3.960 0.000 0.000 0.274 16 G C 0.346 175.250 174.900 0.007 0.000 1.002 16 G CA 0.302 45.408 45.100 0.009 0.000 0.740 16 G HN 0.556 nan 8.290 nan 0.000 0.516 17 L N -0.320 120.909 121.223 0.010 0.000 3.347 17 L HA 0.496 4.836 4.340 0.000 0.000 0.306 17 L C 1.347 178.225 176.870 0.013 0.000 1.301 17 L CA -0.032 54.813 54.840 0.008 0.000 0.985 17 L CB -0.031 42.030 42.059 0.004 0.000 1.400 17 L HN 0.909 nan 8.230 nan 0.000 0.601 18 G N 0.451 109.261 108.800 0.016 0.000 2.741 18 G HA2 -0.192 3.768 3.960 0.000 0.000 0.222 18 G HA3 -0.192 3.768 3.960 0.000 0.000 0.222 18 G C -0.250 174.668 174.900 0.030 0.000 1.364 18 G CA -0.852 44.260 45.100 0.020 0.000 0.866 18 G HN 0.191 nan 8.290 nan 0.000 0.555 19 E N 1.108 121.328 120.200 0.033 0.000 2.467 19 E HA 0.194 4.545 4.350 0.000 0.000 0.264 19 E C -1.648 174.988 176.600 0.060 0.000 1.020 19 E CA -0.490 55.938 56.400 0.046 0.000 0.945 19 E CB -0.276 29.451 29.700 0.046 0.000 0.942 19 E HN 0.329 nan 8.360 nan 0.000 0.449 20 P HA -0.040 nan 4.420 nan 0.000 0.269 20 P C -0.068 177.299 177.300 0.112 0.000 1.211 20 P CA 0.318 63.477 63.100 0.097 0.000 0.781 20 P CB 0.443 32.218 31.700 0.125 0.000 0.877 21 R N 1.889 122.450 120.500 0.101 0.000 2.410 21 R HA 0.346 4.686 4.340 0.000 0.000 0.288 21 R C -1.350 175.054 176.300 0.175 0.000 1.051 21 R CA -0.396 55.764 56.100 0.100 0.000 1.021 21 R CB 0.223 30.547 30.300 0.041 0.000 1.032 21 R HN 0.441 nan 8.270 nan 0.000 0.481 22 Y N 4.907 125.231 120.300 0.040 0.000 2.338 22 Y HA 0.407 4.957 4.550 0.000 0.000 0.333 22 Y C -1.126 174.826 175.900 0.087 0.000 0.968 22 Y CA -0.785 57.361 58.100 0.076 0.000 1.123 22 Y CB 1.499 40.061 38.460 0.170 0.000 1.165 22 Y HN 0.521 nan 8.280 nan 0.000 0.452 23 M N 5.014 124.300 119.600 -0.524 0.000 2.395 23 M HA 0.393 4.873 4.480 0.000 0.000 0.307 23 M C -1.336 174.666 176.300 -0.497 0.000 1.091 23 M CA -0.604 54.469 55.300 -0.378 0.000 0.919 23 M CB 2.511 34.984 32.600 -0.212 0.000 1.662 23 M HN 0.631 nan 8.290 nan 0.000 0.440 24 E N 2.319 122.359 120.200 -0.266 0.000 2.255 24 E HA 0.532 4.882 4.350 0.000 0.000 0.256 24 E C -1.652 174.849 176.600 -0.164 0.000 0.887 24 E CA -0.455 55.837 56.400 -0.180 0.000 0.782 24 E CB 2.453 32.083 29.700 -0.116 0.000 1.214 24 E HN 0.367 nan 8.360 nan 0.000 0.417 25 V N 2.195 122.071 119.914 -0.064 0.000 2.540 25 V HA 0.700 4.820 4.120 0.000 0.000 0.302 25 V C 0.319 176.343 176.094 -0.117 0.000 1.035 25 V CA -0.729 61.459 62.300 -0.187 0.000 0.873 25 V CB 1.967 33.658 31.823 -0.219 0.000 0.992 25 V HN 0.694 nan 8.190 nan 0.000 0.428 26 G N 2.752 111.350 108.800 -0.337 0.000 2.452 26 G HA2 0.718 4.678 3.960 0.000 0.000 0.324 26 G HA3 0.718 4.678 3.960 0.000 0.000 0.324 26 G C -1.867 172.898 174.900 -0.226 0.000 1.214 26 G CA -0.422 44.492 45.100 -0.309 0.000 0.947 26 G HN 0.492 nan 8.290 nan 0.000 0.478 27 Y N 0.304 120.763 120.300 0.266 0.000 2.442 27 Y HA 0.462 5.012 4.550 0.000 0.000 0.344 27 Y C -0.142 175.821 175.900 0.105 0.000 0.976 27 Y CA -0.958 57.304 58.100 0.271 0.000 1.040 27 Y CB 2.823 41.409 38.460 0.210 0.000 1.228 27 Y HN 0.330 nan 8.280 nan 0.000 0.451 28 V N 4.090 124.103 119.914 0.164 0.000 2.333 28 V HA 0.226 4.346 4.120 0.000 0.000 0.274 28 V C -0.238 175.940 176.094 0.141 0.000 1.028 28 V CA -0.163 62.122 62.300 -0.025 0.000 0.851 28 V CB 0.589 32.281 31.823 -0.219 0.000 1.000 28 V HN 1.027 nan 8.190 nan 0.000 0.456 29 D N 2.966 123.461 120.400 0.158 0.000 4.473 29 D HA -0.217 4.423 4.640 0.000 0.000 0.201 29 D C 0.573 176.963 176.300 0.150 0.000 0.853 29 D CA 2.335 56.438 54.000 0.172 0.000 1.930 29 D CB -0.505 40.416 40.800 0.202 0.000 1.102 29 D HN 0.761 nan 8.370 nan 0.000 0.417 30 D N -0.304 120.198 120.400 0.169 0.000 3.007 30 D HA 0.262 4.902 4.640 0.000 0.000 0.363 30 D C -0.913 175.551 176.300 0.274 0.000 1.474 30 D CA 0.149 54.228 54.000 0.133 0.000 0.767 30 D CB 0.874 41.698 40.800 0.040 0.000 1.227 30 D HN 0.099 nan 8.370 nan 0.000 0.471 31 T N 0.492 115.276 114.554 0.383 0.000 3.032 31 T HA 0.153 4.503 4.350 0.000 0.000 0.312 31 T C -0.413 174.616 174.700 0.548 0.000 1.078 31 T CA -0.635 61.743 62.100 0.464 0.000 1.028 31 T CB 2.876 72.008 68.868 0.440 0.000 1.091 31 T HN -0.010 nan 8.240 nan 0.000 0.457 32 E N 2.844 123.325 120.200 0.468 0.000 2.104 32 E HA 0.181 4.531 4.350 0.000 0.000 0.278 32 E C 0.083 176.791 176.600 0.180 0.000 1.127 32 E CA -0.434 56.065 56.400 0.165 0.000 0.897 32 E CB 0.155 29.874 29.700 0.032 0.000 1.043 32 E HN 0.638 nan 8.360 nan 0.000 0.410 33 F N 4.221 124.112 119.950 -0.099 0.000 2.721 33 F HA 0.243 4.770 4.527 0.000 0.000 0.301 33 F C -0.358 175.364 175.800 -0.129 0.000 1.096 33 F CA -0.478 57.415 58.000 -0.177 0.000 1.308 33 F CB -0.036 38.826 39.000 -0.230 0.000 1.086 33 F HN 0.070 nan 8.300 nan 0.000 0.587 34 V N -1.214 118.350 119.914 -0.583 0.000 3.147 34 V HA 0.740 4.860 4.120 0.000 0.000 0.299 34 V C -1.099 174.740 176.094 -0.425 0.000 1.302 34 V CA -1.310 60.714 62.300 -0.460 0.000 1.015 34 V CB 1.775 33.356 31.823 -0.402 0.000 1.086 34 V HN 0.336 nan 8.190 nan 0.000 0.437 35 R N 1.687 121.937 120.500 -0.417 0.000 2.707 35 R HA 0.824 5.164 4.340 0.000 0.000 0.272 35 R C -2.394 173.636 176.300 -0.450 0.000 1.011 35 R CA -0.566 55.286 56.100 -0.413 0.000 0.893 35 R CB 2.279 32.408 30.300 -0.285 0.000 1.233 35 R HN 1.052 nan 8.270 nan 0.000 0.464 36 F N 3.477 123.107 119.950 -0.532 0.000 2.915 36 F HA 0.381 4.908 4.527 0.000 0.000 0.350 36 F C -1.711 173.953 175.800 -0.227 0.000 1.248 36 F CA -0.600 57.163 58.000 -0.394 0.000 1.084 36 F CB 1.378 40.086 39.000 -0.487 0.000 1.391 36 F HN 0.478 nan 8.300 nan 0.000 0.548 37 D N 2.583 122.548 120.400 -0.726 0.000 2.269 37 D HA 0.321 4.962 4.640 0.000 0.000 0.244 37 D C 0.513 176.469 176.300 -0.573 0.000 0.992 37 D CA 0.160 53.877 54.000 -0.471 0.000 0.894 37 D CB 2.514 43.136 40.800 -0.298 0.000 1.248 37 D HN 0.547 nan 8.370 nan 0.000 0.468 38 S N 2.145 117.716 115.700 -0.215 0.000 2.324 38 S HA -0.109 4.361 4.470 0.000 0.000 0.210 38 S C 1.220 175.755 174.600 -0.108 0.000 1.027 38 S CA 0.857 58.998 58.200 -0.097 0.000 0.945 38 S CB -0.384 62.879 63.200 0.105 0.000 0.908 38 S HN 0.469 nan 8.310 nan 0.000 0.496 39 D N 3.469 123.828 120.400 -0.069 0.000 2.218 39 D HA 0.006 4.646 4.640 0.000 0.000 0.194 39 D C 1.026 177.273 176.300 -0.088 0.000 1.007 39 D CA 1.413 55.376 54.000 -0.062 0.000 0.879 39 D CB -0.835 39.935 40.800 -0.051 0.000 0.918 39 D HN 0.716 nan 8.370 nan 0.000 0.449 40 A N 0.668 123.408 122.820 -0.134 0.000 2.565 40 A HA -0.024 4.296 4.320 0.000 0.000 0.237 40 A C 1.162 178.675 177.584 -0.119 0.000 1.053 40 A CA -0.108 51.846 52.037 -0.139 0.000 0.755 40 A CB 0.208 19.091 19.000 -0.195 0.000 0.980 40 A HN 0.053 nan 8.150 nan 0.000 0.506 41 E N 1.432 121.578 120.200 -0.091 0.000 2.110 41 E HA -0.252 4.098 4.350 0.000 0.000 0.225 41 E C 0.862 177.418 176.600 -0.072 0.000 1.063 41 E CA 2.435 58.793 56.400 -0.070 0.000 0.906 41 E CB -0.169 29.493 29.700 -0.062 0.000 0.795 41 E HN 0.818 nan 8.360 nan 0.000 0.479 42 N N -0.014 118.633 118.700 -0.089 0.000 2.706 42 N HA 0.212 4.952 4.740 0.000 0.000 0.240 42 N C -2.783 172.653 175.510 -0.125 0.000 1.039 42 N CA -2.128 50.874 53.050 -0.080 0.000 0.888 42 N CB 1.046 39.496 38.487 -0.061 0.000 1.128 42 N HN -0.223 nan 8.380 nan 0.000 0.512 43 P HA 0.003 nan 4.420 nan 0.000 0.219 43 P C -0.850 176.353 177.300 -0.161 0.000 1.501 43 P CA 0.329 63.227 63.100 -0.337 0.000 1.124 43 P CB -0.131 31.391 31.700 -0.296 0.000 1.848 44 R N 1.585 122.013 120.500 -0.121 0.000 2.265 44 R HA 0.209 4.549 4.340 0.000 0.000 0.328 44 R C -0.290 176.057 176.300 0.079 0.000 0.969 44 R CA -1.111 55.013 56.100 0.041 0.000 0.832 44 R CB 0.252 30.522 30.300 -0.050 0.000 1.139 44 R HN 0.247 nan 8.270 nan 0.000 0.457 45 Y N 4.458 124.891 120.300 0.221 0.000 2.610 45 Y HA -0.137 4.413 4.550 0.000 0.000 0.344 45 Y C 0.663 176.475 175.900 -0.148 0.000 1.249 45 Y CA 0.316 58.527 58.100 0.185 0.000 1.909 45 Y CB -0.285 38.283 38.460 0.179 0.000 1.758 45 Y HN 0.449 nan 8.280 nan 0.000 0.416 46 E N 5.456 125.557 120.200 -0.166 0.000 2.342 46 E HA 0.381 4.731 4.350 0.000 0.000 0.257 46 E C -2.648 173.744 176.600 -0.348 0.000 1.150 46 E CA -2.230 53.893 56.400 -0.462 0.000 0.926 46 E CB 0.601 30.079 29.700 -0.370 0.000 1.074 46 E HN 0.235 nan 8.360 nan 0.000 0.449 47 P HA 0.278 nan 4.420 nan 0.000 0.287 47 P C -0.431 176.787 177.300 -0.137 0.000 1.270 47 P CA -0.689 62.346 63.100 -0.108 0.000 0.844 47 P CB 1.317 33.085 31.700 0.112 0.000 1.068 48 R N 0.140 120.563 120.500 -0.128 0.000 2.549 48 R HA 0.494 4.834 4.340 0.000 0.000 0.344 48 R C 0.081 176.329 176.300 -0.086 0.000 0.979 48 R CA -0.388 55.652 56.100 -0.100 0.000 1.140 48 R CB 0.301 30.548 30.300 -0.089 0.000 1.377 48 R HN 0.542 nan 8.270 nan 0.000 0.541 49 A N 0.580 123.285 122.820 -0.192 0.000 2.371 49 A HA 0.561 4.881 4.320 0.000 0.000 0.311 49 A C 0.832 178.206 177.584 -0.351 0.000 1.068 49 A CA -0.592 51.240 52.037 -0.342 0.000 0.744 49 A CB 2.059 20.532 19.000 -0.879 0.000 1.239 49 A HN -0.025 nan 8.150 nan 0.000 0.435 50 R N 2.014 122.440 120.500 -0.124 0.000 2.097 50 R HA -0.156 4.184 4.340 0.000 0.000 0.236 50 R C 1.870 178.185 176.300 0.025 0.000 1.135 50 R CA 2.930 59.037 56.100 0.012 0.000 0.934 50 R CB -0.449 29.929 30.300 0.131 0.000 0.846 50 R HN 0.968 nan 8.270 nan 0.000 0.431 51 W N -0.966 120.409 121.300 0.125 0.000 2.462 51 W HA -0.168 4.492 4.660 0.000 0.000 0.261 51 W C 0.462 177.076 176.519 0.158 0.000 1.210 51 W CA 0.273 57.692 57.345 0.123 0.000 1.175 51 W CB -0.816 28.709 29.460 0.108 0.000 1.137 51 W HN 0.079 nan 8.180 nan 0.000 0.599 52 M N 2.103 121.589 119.600 -0.190 0.000 2.639 52 M HA -0.018 4.462 4.480 0.000 0.000 0.220 52 M C 1.703 178.089 176.300 0.144 0.000 1.155 52 M CA 0.592 55.861 55.300 -0.052 0.000 1.003 52 M CB -1.015 31.518 32.600 -0.111 0.000 1.725 52 M HN 0.312 nan 8.290 nan 0.000 0.489 53 E N -0.755 119.533 120.200 0.147 0.000 2.299 53 E HA -0.112 4.238 4.350 0.000 0.000 0.193 53 E C 0.875 177.541 176.600 0.110 0.000 0.998 53 E CA 0.305 56.811 56.400 0.176 0.000 0.851 53 E CB -0.294 29.494 29.700 0.146 0.000 0.795 53 E HN 0.518 nan 8.360 nan 0.000 0.492 54 Q N 0.939 120.795 119.800 0.093 0.000 2.476 54 Q HA 0.010 4.350 4.340 0.000 0.000 0.215 54 Q C -0.440 175.529 176.000 -0.051 0.000 0.966 54 Q CA 0.514 56.347 55.803 0.050 0.000 0.976 54 Q CB 0.096 28.892 28.738 0.096 0.000 0.988 54 Q HN 0.218 nan 8.270 nan 0.000 0.526 55 E N 0.094 120.205 120.200 -0.148 0.000 2.218 55 E HA 0.303 4.653 4.350 0.000 0.000 0.263 55 E C -0.063 176.363 176.600 -0.291 0.000 0.879 55 E CA -0.346 55.849 56.400 -0.341 0.000 0.762 55 E CB 1.658 30.895 29.700 -0.771 0.000 1.166 55 E HN 0.216 nan 8.360 nan 0.000 0.415 56 G N 2.956 111.665 108.800 -0.152 0.000 2.712 56 G HA2 0.087 4.047 3.960 0.000 0.000 0.258 56 G HA3 0.087 4.047 3.960 0.000 0.000 0.258 56 G C -1.265 173.604 174.900 -0.051 0.000 1.241 56 G CA -0.736 44.334 45.100 -0.050 0.000 0.923 56 G HN 0.304 nan 8.290 nan 0.000 0.548 57 P HA -0.087 nan 4.420 nan 0.000 0.228 57 P C 1.184 178.587 177.300 0.173 0.000 1.151 57 P CA 1.165 64.397 63.100 0.220 0.000 0.770 57 P CB 0.287 32.099 31.700 0.188 0.000 0.786 58 E N -0.290 119.970 120.200 0.099 0.000 2.122 58 E HA -0.191 4.159 4.350 0.000 0.000 0.190 58 E C 2.069 178.723 176.600 0.089 0.000 0.977 58 E CA 0.779 57.234 56.400 0.092 0.000 0.820 58 E CB -1.528 28.218 29.700 0.078 0.000 0.770 58 E HN 0.222 nan 8.360 nan 0.000 0.462 59 Y N 0.918 121.160 120.300 -0.097 0.000 2.089 59 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 59 Y C 2.148 177.998 175.900 -0.083 0.000 1.139 59 Y CA 2.000 59.999 58.100 -0.168 0.000 1.123 59 Y CB -0.778 37.449 38.460 -0.387 0.000 0.980 59 Y HN 0.011 nan 8.280 nan 0.000 0.493 60 W N 0.439 121.752 121.300 0.022 0.000 2.298 60 W HA -0.299 4.361 4.660 0.000 0.000 0.328 60 W C 2.582 179.030 176.519 -0.117 0.000 1.259 60 W CA 1.062 58.366 57.345 -0.069 0.000 1.251 60 W CB -0.680 28.817 29.460 0.062 0.000 1.161 60 W HN 0.091 nan 8.180 nan 0.000 0.466 61 E N 0.781 121.121 120.200 0.233 0.000 2.097 61 E HA -0.261 4.089 4.350 0.000 0.000 0.196 61 E C 2.047 178.657 176.600 0.016 0.000 1.000 61 E CA 1.838 58.307 56.400 0.114 0.000 0.804 61 E CB -0.356 29.408 29.700 0.107 0.000 0.740 61 E HN 0.143 nan 8.360 nan 0.000 0.454 62 R N 0.156 120.634 120.500 -0.037 0.000 2.070 62 R HA -0.131 4.209 4.340 0.000 0.000 0.233 62 R C 1.938 178.115 176.300 -0.204 0.000 1.137 62 R CA 1.661 57.703 56.100 -0.096 0.000 0.945 62 R CB -0.186 30.065 30.300 -0.083 0.000 0.845 62 R HN 0.096 nan 8.270 nan 0.000 0.430 63 E N -0.151 119.815 120.200 -0.389 0.000 2.268 63 E HA -0.107 4.244 4.350 0.000 0.000 0.195 63 E C 1.775 178.132 176.600 -0.405 0.000 0.995 63 E CA 1.360 57.390 56.400 -0.617 0.000 0.836 63 E CB 0.003 28.999 29.700 -1.173 0.000 0.763 63 E HN 0.438 nan 8.360 nan 0.000 0.491 64 T N 1.184 115.657 114.554 -0.136 0.000 2.942 64 T HA -0.065 4.285 4.350 0.000 0.000 0.265 64 T C 1.719 176.401 174.700 -0.031 0.000 1.062 64 T CA 0.642 62.767 62.100 0.041 0.000 1.139 64 T CB 0.143 69.114 68.868 0.172 0.000 0.883 64 T HN 0.041 nan 8.240 nan 0.000 0.468 65 Q N 1.379 121.147 119.800 -0.053 0.000 2.049 65 Q HA 0.033 4.374 4.340 0.000 0.000 0.198 65 Q C 2.273 178.211 176.000 -0.103 0.000 0.971 65 Q CA 1.095 56.868 55.803 -0.050 0.000 0.833 65 Q CB -0.464 28.254 28.738 -0.033 0.000 0.896 65 Q HN 0.507 nan 8.270 nan 0.000 0.434 66 K N 0.705 121.021 120.400 -0.139 0.000 2.113 66 K HA -0.174 4.147 4.320 0.000 0.000 0.208 66 K C 1.925 178.418 176.600 -0.178 0.000 1.047 66 K CA 1.472 57.666 56.287 -0.154 0.000 0.928 66 K CB -0.058 32.327 32.500 -0.192 0.000 0.716 66 K HN 0.122 nan 8.250 nan 0.000 0.446 67 A N 1.637 124.305 122.820 -0.254 0.000 1.855 67 A HA -0.136 4.184 4.320 0.000 0.000 0.215 67 A C 1.896 179.266 177.584 -0.357 0.000 1.191 67 A CA 1.659 53.457 52.037 -0.399 0.000 0.613 67 A CB -0.400 18.029 19.000 -0.952 0.000 0.829 67 A HN 0.362 nan 8.150 nan 0.000 0.442 68 K N -0.420 119.831 120.400 -0.249 0.000 2.160 68 K HA -0.138 4.182 4.320 0.000 0.000 0.206 68 K C 2.025 178.560 176.600 -0.107 0.000 1.047 68 K CA 1.086 57.334 56.287 -0.066 0.000 0.930 68 K CB -0.447 32.075 32.500 0.035 0.000 0.720 68 K HN 0.483 nan 8.250 nan 0.000 0.450 69 G N 2.088 110.813 108.800 -0.124 0.000 2.453 69 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 69 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 69 G C 1.318 176.119 174.900 -0.166 0.000 1.201 69 G CA 0.645 45.674 45.100 -0.120 0.000 0.784 69 G HN 0.192 nan 8.290 nan 0.000 0.545 70 N N 0.775 119.367 118.700 -0.181 0.000 2.037 70 N HA -0.171 4.569 4.740 0.000 0.000 0.196 70 N C 2.084 177.394 175.510 -0.333 0.000 1.034 70 N CA 1.539 54.468 53.050 -0.201 0.000 0.861 70 N CB -0.598 37.886 38.487 -0.007 0.000 1.039 70 N HN 0.628 nan 8.380 nan 0.000 0.427 71 E N 0.585 120.421 120.200 -0.607 0.000 2.169 71 E HA -0.267 4.083 4.350 0.000 0.000 0.202 71 E C 1.535 177.952 176.600 -0.304 0.000 1.016 71 E CA 1.321 57.211 56.400 -0.850 0.000 0.817 71 E CB 0.162 29.598 29.700 -0.440 0.000 0.736 71 E HN 0.347 nan 8.360 nan 0.000 0.462 72 Q N -0.008 119.675 119.800 -0.194 0.000 2.062 72 Q HA -0.080 4.260 4.340 0.000 0.000 0.196 72 Q C 2.335 178.272 176.000 -0.105 0.000 0.967 72 Q CA 1.258 56.997 55.803 -0.107 0.000 0.832 72 Q CB -0.589 28.097 28.738 -0.086 0.000 0.899 72 Q HN 0.204 nan 8.270 nan 0.000 0.442 73 S N 0.210 115.801 115.700 -0.182 0.000 2.374 73 S HA -0.156 4.314 4.470 0.000 0.000 0.227 73 S C 1.785 176.266 174.600 -0.198 0.000 1.037 73 S CA 1.077 59.139 58.200 -0.230 0.000 1.024 73 S CB -0.185 62.794 63.200 -0.368 0.000 0.861 73 S HN 0.240 nan 8.310 nan 0.000 0.456 74 F N 1.627 121.549 119.950 -0.047 0.000 2.113 74 F HA 0.095 4.622 4.527 0.000 0.000 0.297 74 F C 2.531 178.335 175.800 0.007 0.000 1.103 74 F CA 1.199 59.206 58.000 0.013 0.000 1.248 74 F CB -0.682 38.352 39.000 0.057 0.000 0.999 74 F HN 0.126 nan 8.300 nan 0.000 0.475 75 R N -0.063 120.536 120.500 0.165 0.000 2.133 75 R HA -0.169 4.171 4.340 0.000 0.000 0.247 75 R C 2.051 178.388 176.300 0.062 0.000 1.151 75 R CA 1.674 57.836 56.100 0.103 0.000 0.971 75 R CB -0.919 29.413 30.300 0.054 0.000 0.866 75 R HN 0.204 nan 8.270 nan 0.000 0.447 76 V N 1.143 121.073 119.914 0.027 0.000 2.453 76 V HA -0.194 3.926 4.120 0.000 0.000 0.247 76 V C 1.612 177.692 176.094 -0.022 0.000 1.048 76 V CA 1.748 64.039 62.300 -0.015 0.000 1.049 76 V CB -0.391 31.407 31.823 -0.042 0.000 0.672 76 V HN 0.252 nan 8.190 nan 0.000 0.457 77 D N 0.186 120.602 120.400 0.027 0.000 2.178 77 D HA -0.093 4.547 4.640 0.000 0.000 0.202 77 D C 2.165 178.457 176.300 -0.013 0.000 0.974 77 D CA 0.835 54.849 54.000 0.023 0.000 0.841 77 D CB -0.033 40.861 40.800 0.155 0.000 0.953 77 D HN 0.216 nan 8.370 nan 0.000 0.478 78 L N 1.006 122.265 121.223 0.061 0.000 2.083 78 L HA -0.117 4.223 4.340 0.000 0.000 0.209 78 L C 2.401 179.256 176.870 -0.025 0.000 1.083 78 L CA 1.305 56.174 54.840 0.047 0.000 0.752 78 L CB -0.693 41.441 42.059 0.125 0.000 0.899 78 L HN 0.021 nan 8.230 nan 0.000 0.433 79 R N -0.810 119.670 120.500 -0.034 0.000 2.075 79 R HA -0.074 4.266 4.340 0.000 0.000 0.232 79 R C 2.106 178.302 176.300 -0.173 0.000 1.126 79 R CA 1.490 57.548 56.100 -0.070 0.000 0.963 79 R CB -0.883 29.385 30.300 -0.053 0.000 0.858 79 R HN 0.374 nan 8.270 nan 0.000 0.435 80 T N 2.470 116.885 114.554 -0.231 0.000 2.580 80 T HA -0.137 4.213 4.350 0.000 0.000 0.265 80 T C 2.093 176.402 174.700 -0.653 0.000 1.063 80 T CA 1.295 63.123 62.100 -0.453 0.000 1.170 80 T CB -0.422 68.217 68.868 -0.381 0.000 0.863 80 T HN 0.135 nan 8.240 nan 0.000 0.418 81 L N 0.406 121.378 121.223 -0.417 0.000 2.081 81 L HA -0.100 4.240 4.340 0.000 0.000 0.212 81 L C 2.638 179.456 176.870 -0.086 0.000 1.080 81 L CA 1.129 55.821 54.840 -0.247 0.000 0.754 81 L CB -0.661 41.039 42.059 -0.598 0.000 0.893 81 L HN 0.264 nan 8.230 nan 0.000 0.433 82 L N -0.489 120.664 121.223 -0.117 0.000 2.079 82 L HA -0.197 4.143 4.340 0.000 0.000 0.210 82 L C 2.516 179.375 176.870 -0.017 0.000 1.081 82 L CA 1.452 56.277 54.840 -0.024 0.000 0.752 82 L CB -0.817 41.232 42.059 -0.017 0.000 0.896 82 L HN 0.352 nan 8.230 nan 0.000 0.433 83 G N -1.608 107.107 108.800 -0.141 0.000 2.394 83 G HA2 -0.246 3.715 3.960 0.000 0.000 0.214 83 G HA3 -0.246 3.715 3.960 0.000 0.000 0.214 83 G C 1.153 176.000 174.900 -0.088 0.000 1.176 83 G CA 0.256 45.269 45.100 -0.145 0.000 0.786 83 G HN 0.161 nan 8.290 nan 0.000 0.533 84 Y N 0.557 120.764 120.300 -0.154 0.000 2.006 84 Y HA -0.171 4.379 4.550 0.000 0.000 0.266 84 Y C 2.732 178.470 175.900 -0.271 0.000 1.133 84 Y CA 1.172 59.100 58.100 -0.287 0.000 1.098 84 Y CB -1.352 36.805 38.460 -0.504 0.000 0.969 84 Y HN 0.252 nan 8.280 nan 0.000 0.482 85 Y N -0.382 120.031 120.300 0.187 0.000 2.315 85 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 85 Y C 1.151 177.100 175.900 0.083 0.000 1.154 85 Y CA 1.157 59.334 58.100 0.128 0.000 1.229 85 Y CB -0.698 37.859 38.460 0.162 0.000 0.980 85 Y HN 0.341 nan 8.280 nan 0.000 0.540 86 N N 0.461 119.269 118.700 0.178 0.000 2.917 86 N HA -0.188 4.553 4.740 0.000 0.000 0.252 86 N C -1.525 174.062 175.510 0.130 0.000 1.097 86 N CA 0.409 53.528 53.050 0.114 0.000 0.669 86 N CB -1.260 37.282 38.487 0.091 0.000 0.957 86 N HN 0.507 nan 8.380 nan 0.000 0.566 87 Q N -0.078 119.800 119.800 0.130 0.000 2.394 87 Q HA 0.602 4.942 4.340 0.000 0.000 0.273 87 Q C 0.140 176.212 176.000 0.121 0.000 1.089 87 Q CA -0.700 55.186 55.803 0.139 0.000 0.812 87 Q CB 1.607 30.442 28.738 0.161 0.000 1.353 87 Q HN 0.483 nan 8.270 nan 0.000 0.438 88 S N 0.742 116.516 115.700 0.123 0.000 2.606 88 S HA 0.140 4.610 4.470 0.000 0.000 0.257 88 S C 0.515 175.184 174.600 0.115 0.000 1.327 88 S CA -0.514 57.744 58.200 0.097 0.000 0.984 88 S CB 0.673 63.917 63.200 0.074 0.000 0.941 88 S HN 0.627 nan 8.310 nan 0.000 0.576 89 K N 0.047 120.495 120.400 0.080 0.000 2.487 89 K HA 0.122 4.442 4.320 0.000 0.000 0.192 89 K C 1.446 178.087 176.600 0.069 0.000 1.027 89 K CA 0.510 56.844 56.287 0.078 0.000 1.054 89 K CB -0.258 32.272 32.500 0.050 0.000 0.824 89 K HN 0.784 nan 8.250 nan 0.000 0.510 90 G N 0.982 109.819 108.800 0.062 0.000 3.284 90 G HA2 0.092 4.052 3.960 0.000 0.000 0.236 90 G HA3 0.092 4.052 3.960 0.000 0.000 0.236 90 G C 0.207 175.117 174.900 0.016 0.000 1.158 90 G CA -0.245 44.877 45.100 0.035 0.000 0.774 90 G HN 0.220 nan 8.290 nan 0.000 0.545 91 G N -0.240 108.580 108.800 0.032 0.000 2.461 91 G HA2 0.435 4.395 3.960 0.000 0.000 0.323 91 G HA3 0.435 4.395 3.960 0.000 0.000 0.323 91 G C -0.518 174.230 174.900 -0.253 0.000 1.229 91 G CA -0.279 44.760 45.100 -0.101 0.000 0.941 91 G HN 0.156 nan 8.290 nan 0.000 0.477 92 S N 1.187 116.694 115.700 -0.321 0.000 2.528 92 S HA 0.461 4.931 4.470 0.000 0.000 0.277 92 S C -0.232 174.051 174.600 -0.528 0.000 1.297 92 S CA -0.503 57.538 58.200 -0.266 0.000 1.052 92 S CB 0.098 63.206 63.200 -0.154 0.000 0.917 92 S HN 0.586 nan 8.310 nan 0.000 0.492 93 H N 1.868 120.953 119.070 0.026 0.000 2.949 93 H HA 0.514 5.070 4.556 0.000 0.000 0.356 93 H C -0.716 174.638 175.328 0.044 0.000 1.212 93 H CA -0.607 55.446 56.048 0.009 0.000 1.136 93 H CB 1.838 31.688 29.762 0.146 0.000 1.869 93 H HN 0.545 nan 8.280 nan 0.000 0.556 94 T N 1.752 116.401 114.554 0.159 0.000 2.886 94 T HA 0.419 4.769 4.350 0.000 0.000 0.292 94 T C -0.325 174.503 174.700 0.212 0.000 1.012 94 T CA -0.494 61.682 62.100 0.126 0.000 0.982 94 T CB 1.491 70.381 68.868 0.037 0.000 1.018 94 T HN 0.191 nan 8.240 nan 0.000 0.451 95 I N 2.587 123.241 120.570 0.140 0.000 2.474 95 I HA 0.419 4.590 4.170 0.000 0.000 0.294 95 I C -0.265 175.854 176.117 0.003 0.000 1.005 95 I CA -0.269 61.106 61.300 0.125 0.000 1.113 95 I CB 1.939 39.968 38.000 0.048 0.000 1.289 95 I HN 0.529 nan 8.210 nan 0.000 0.436 96 Q N 4.704 124.534 119.800 0.049 0.000 2.304 96 Q HA 0.732 5.072 4.340 0.000 0.000 0.270 96 Q C -1.585 174.367 176.000 -0.079 0.000 1.035 96 Q CA -0.634 55.166 55.803 -0.005 0.000 0.781 96 Q CB 2.910 31.686 28.738 0.063 0.000 1.261 96 Q HN 0.397 nan 8.270 nan 0.000 0.444 97 V N 3.470 123.277 119.914 -0.179 0.000 2.914 97 V HA 0.613 4.733 4.120 0.000 0.000 0.314 97 V C -0.617 175.355 176.094 -0.203 0.000 1.084 97 V CA -0.715 61.386 62.300 -0.331 0.000 0.963 97 V CB 2.272 33.819 31.823 -0.459 0.000 1.025 97 V HN 0.666 nan 8.190 nan 0.000 0.432 98 I N 2.151 122.610 120.570 -0.186 0.000 2.468 98 I HA 0.466 4.636 4.170 0.000 0.000 0.284 98 I C -0.455 175.683 176.117 0.035 0.000 1.038 98 I CA -0.022 61.143 61.300 -0.225 0.000 1.083 98 I CB 1.957 39.752 38.000 -0.342 0.000 1.223 98 I HN 0.512 nan 8.210 nan 0.000 0.443 99 S N 3.353 119.119 115.700 0.110 0.000 2.500 99 S HA 0.958 5.428 4.470 0.000 0.000 0.301 99 S C -0.080 174.728 174.600 0.347 0.000 1.092 99 S CA -0.565 57.782 58.200 0.244 0.000 1.030 99 S CB 2.244 65.537 63.200 0.156 0.000 1.031 99 S HN 0.946 nan 8.310 nan 0.000 0.483 100 G N 0.534 109.503 108.800 0.283 0.000 2.315 100 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 100 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 100 G C -1.183 173.636 174.900 -0.135 0.000 1.300 100 G CA -0.020 45.202 45.100 0.203 0.000 0.843 100 G HN 1.369 nan 8.290 nan 0.000 0.527 101 c N -1.620 116.923 118.600 -0.094 0.000 3.288 101 c HA 0.952 5.522 4.570 0.000 0.000 0.318 101 c C -0.862 173.185 174.090 -0.072 0.000 1.356 101 c CA -1.004 55.219 56.329 -0.176 0.000 1.359 101 c CB 1.452 43.928 42.510 -0.057 0.000 1.688 101 c HN 1.018 nan 8.230 nan 0.000 0.467 102 E N 0.292 120.453 120.200 -0.064 0.000 2.343 102 E HA 0.708 5.058 4.350 0.000 0.000 0.270 102 E C -1.085 175.523 176.600 0.015 0.000 0.895 102 E CA -0.669 55.737 56.400 0.011 0.000 0.767 102 E CB 2.585 32.305 29.700 0.032 0.000 1.248 102 E HN 1.020 nan 8.360 nan 0.000 0.440 103 V N -1.571 118.366 119.914 0.038 0.000 2.962 103 V HA 0.881 5.001 4.120 0.000 0.000 0.313 103 V C 0.138 176.243 176.094 0.018 0.000 1.099 103 V CA -0.624 61.693 62.300 0.028 0.000 0.971 103 V CB 1.535 33.382 31.823 0.040 0.000 1.028 103 V HN 0.727 nan 8.190 nan 0.000 0.430 104 G N 1.049 109.851 108.800 0.004 0.000 2.532 104 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 104 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 104 G C 0.786 175.680 174.900 -0.011 0.000 1.349 104 G CA 0.083 45.175 45.100 -0.013 0.000 1.038 104 G HN 1.043 nan 8.290 nan 0.000 0.518 105 S N 0.467 116.152 115.700 -0.024 0.000 2.407 105 S HA -0.167 4.303 4.470 0.000 0.000 0.235 105 S C 1.587 176.186 174.600 -0.000 0.000 1.036 105 S CA 1.752 59.943 58.200 -0.016 0.000 1.013 105 S CB -0.208 62.978 63.200 -0.023 0.000 0.820 105 S HN 0.785 nan 8.310 nan 0.000 0.476 106 D N 0.212 120.609 120.400 -0.004 0.000 2.370 106 D HA 0.223 4.863 4.640 0.000 0.000 0.230 106 D C 1.227 177.526 176.300 -0.002 0.000 1.143 106 D CA 0.505 54.502 54.000 -0.004 0.000 0.834 106 D CB -0.828 39.966 40.800 -0.009 0.000 0.944 106 D HN 0.328 nan 8.370 nan 0.000 0.504 107 G N 1.263 110.069 108.800 0.010 0.000 2.249 107 G HA2 -0.410 3.550 3.960 0.000 0.000 0.273 107 G HA3 -0.410 3.550 3.960 0.000 0.000 0.273 107 G C 0.384 175.284 174.900 0.000 0.000 0.995 107 G CA 0.363 45.470 45.100 0.011 0.000 0.671 107 G HN 0.488 nan 8.290 nan 0.000 0.539 108 R N -0.229 120.268 120.500 -0.004 0.000 2.316 108 R HA 0.367 4.707 4.340 0.000 0.000 0.314 108 R C 0.573 176.869 176.300 -0.007 0.000 1.069 108 R CA -0.887 55.207 56.100 -0.010 0.000 0.959 108 R CB 0.822 31.116 30.300 -0.011 0.000 0.987 108 R HN 0.257 nan 8.270 nan 0.000 0.446 109 L N 4.829 126.046 121.223 -0.011 0.000 2.737 109 L HA -0.140 4.200 4.340 0.000 0.000 0.279 109 L C 0.401 177.267 176.870 -0.008 0.000 1.200 109 L CA 0.955 55.788 54.840 -0.012 0.000 0.952 109 L CB 0.080 42.127 42.059 -0.020 0.000 1.240 109 L HN 0.733 nan 8.230 nan 0.000 0.486 110 L N 4.326 125.547 121.223 -0.003 0.000 2.200 110 L HA 0.239 4.579 4.340 0.000 0.000 0.200 110 L C 1.062 177.939 176.870 0.011 0.000 1.072 110 L CA 0.370 55.213 54.840 0.005 0.000 0.787 110 L CB -0.127 41.938 42.059 0.010 0.000 0.957 110 L HN 0.733 nan 8.230 nan 0.000 0.459 111 R N -0.097 120.405 120.500 0.004 0.000 2.522 111 R HA 0.493 4.833 4.340 0.000 0.000 0.273 111 R C -1.295 174.939 176.300 -0.111 0.000 1.133 111 R CA -0.275 55.833 56.100 0.013 0.000 0.969 111 R CB 1.722 32.083 30.300 0.102 0.000 1.235 111 R HN 0.053 nan 8.270 nan 0.000 0.433 112 G N 2.261 110.981 108.800 -0.132 0.000 2.600 112 G HA2 0.767 4.727 3.960 0.000 0.000 0.303 112 G HA3 0.767 4.727 3.960 0.000 0.000 0.303 112 G C -1.805 172.966 174.900 -0.214 0.000 1.253 112 G CA -0.563 44.341 45.100 -0.326 0.000 0.974 112 G HN 0.576 nan 8.290 nan 0.000 0.483 113 Y N -2.738 117.631 120.300 0.115 0.000 2.765 113 Y HA 0.672 5.222 4.550 0.000 0.000 0.350 113 Y C -1.199 174.782 175.900 0.135 0.000 1.196 113 Y CA -1.626 56.536 58.100 0.103 0.000 1.119 113 Y CB 1.118 39.630 38.460 0.086 0.000 1.368 113 Y HN 0.578 nan 8.280 nan 0.000 0.463 114 Q N 1.627 121.680 119.800 0.422 0.000 2.295 114 Q HA 0.474 4.814 4.340 0.000 0.000 0.259 114 Q C -1.888 174.378 176.000 0.443 0.000 0.966 114 Q CA -0.578 55.460 55.803 0.391 0.000 0.763 114 Q CB 2.155 31.143 28.738 0.417 0.000 1.283 114 Q HN 0.875 nan 8.270 nan 0.000 0.445 115 Q N 2.378 122.353 119.800 0.292 0.000 2.337 115 Q HA 0.454 4.794 4.340 0.000 0.000 0.270 115 Q C -1.498 174.646 176.000 0.240 0.000 1.043 115 Q CA -0.599 55.386 55.803 0.304 0.000 0.794 115 Q CB 2.152 30.967 28.738 0.128 0.000 1.281 115 Q HN 0.465 nan 8.270 nan 0.000 0.446 116 Y N 0.451 120.926 120.300 0.293 0.000 2.496 116 Y HA 0.757 5.307 4.550 0.000 0.000 0.331 116 Y C -0.180 175.890 175.900 0.283 0.000 1.140 116 Y CA -0.887 57.395 58.100 0.304 0.000 1.166 116 Y CB 2.120 40.819 38.460 0.400 0.000 1.249 116 Y HN 0.671 nan 8.280 nan 0.000 0.479 117 A N 2.050 125.106 122.820 0.393 0.000 2.466 117 A HA 0.466 4.786 4.320 0.000 0.000 0.284 117 A C -2.390 175.396 177.584 0.336 0.000 1.049 117 A CA -0.553 51.680 52.037 0.326 0.000 0.760 117 A CB 0.368 19.487 19.000 0.199 0.000 1.274 117 A HN 0.573 nan 8.150 nan 0.000 0.412 118 Y N 2.620 123.042 120.300 0.203 0.000 2.385 118 Y HA 0.414 4.964 4.550 0.000 0.000 0.341 118 Y C 0.164 176.103 175.900 0.065 0.000 0.965 118 Y CA -0.601 57.561 58.100 0.102 0.000 1.180 118 Y CB 0.408 38.921 38.460 0.087 0.000 1.139 118 Y HN 0.866 nan 8.280 nan 0.000 0.502 119 D N 4.604 124.859 120.400 -0.243 0.000 2.775 119 D HA -0.169 4.471 4.640 0.000 0.000 0.235 119 D C 0.981 177.219 176.300 -0.104 0.000 1.120 119 D CA 1.544 55.383 54.000 -0.269 0.000 0.708 119 D CB -1.213 39.296 40.800 -0.485 0.000 1.084 119 D HN 1.192 nan 8.370 nan 0.000 0.434 120 G N -1.321 107.470 108.800 -0.016 0.000 2.147 120 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 120 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 120 G C 0.291 175.212 174.900 0.035 0.000 1.005 120 G CA 0.354 45.462 45.100 0.014 0.000 0.713 120 G HN 0.632 nan 8.290 nan 0.000 0.515 121 C N 0.233 119.573 119.300 0.068 0.000 2.686 121 C HA 0.509 4.969 4.460 0.000 0.000 0.318 121 C C -0.015 175.077 174.990 0.170 0.000 1.160 121 C CA -1.311 57.763 59.018 0.093 0.000 1.396 121 C CB 1.580 29.357 27.740 0.063 0.000 1.924 121 C HN 0.476 nan 8.230 nan 0.000 0.471 122 D N 0.917 121.410 120.400 0.154 0.000 2.629 122 D HA -0.036 4.604 4.640 0.000 0.000 0.228 122 D C 0.016 176.471 176.300 0.259 0.000 1.127 122 D CA 0.801 54.917 54.000 0.194 0.000 0.855 122 D CB 0.413 41.292 40.800 0.133 0.000 1.180 122 D HN 0.704 nan 8.370 nan 0.000 0.484 123 Y N 2.697 123.116 120.300 0.199 0.000 2.576 123 Y HA 0.397 4.947 4.550 0.000 0.000 0.282 123 Y C 0.323 176.289 175.900 0.110 0.000 1.139 123 Y CA 0.119 58.328 58.100 0.182 0.000 1.265 123 Y CB 0.707 39.309 38.460 0.237 0.000 1.376 123 Y HN 0.458 nan 8.280 nan 0.000 0.511 124 I N 0.069 120.785 120.570 0.243 0.000 2.947 124 I HA 0.603 4.773 4.170 0.000 0.000 0.301 124 I C -2.115 174.239 176.117 0.395 0.000 1.453 124 I CA -0.903 60.489 61.300 0.153 0.000 0.984 124 I CB 2.075 40.038 38.000 -0.061 0.000 1.333 124 I HN 0.084 nan 8.210 nan 0.000 0.475 125 A N 5.198 128.282 122.820 0.440 0.000 2.540 125 A HA 0.612 4.933 4.320 0.000 0.000 0.297 125 A C -1.860 176.049 177.584 0.542 0.000 1.056 125 A CA -0.467 51.883 52.037 0.521 0.000 0.700 125 A CB 1.508 20.699 19.000 0.318 0.000 1.280 125 A HN 0.676 nan 8.150 nan 0.000 0.398 126 L N 2.170 123.680 121.223 0.478 0.000 2.426 126 L HA 0.289 4.629 4.340 0.000 0.000 0.271 126 L C 0.138 177.007 176.870 -0.002 0.000 1.169 126 L CA 0.118 54.917 54.840 -0.068 0.000 0.836 126 L CB 0.246 42.038 42.059 -0.445 0.000 1.112 126 L HN 0.732 nan 8.230 nan 0.000 0.465 127 N N 2.739 121.387 118.700 -0.087 0.000 2.445 127 N HA 0.048 4.788 4.740 0.000 0.000 0.264 127 N C 0.734 176.233 175.510 -0.019 0.000 1.227 127 N CA -0.408 52.632 53.050 -0.017 0.000 0.963 127 N CB 0.621 39.097 38.487 -0.019 0.000 1.188 127 N HN 0.533 nan 8.380 nan 0.000 0.491 128 E N 0.565 120.778 120.200 0.020 0.000 2.130 128 E HA -0.245 4.105 4.350 0.000 0.000 0.196 128 E C 1.140 177.738 176.600 -0.003 0.000 0.998 128 E CA 1.449 57.867 56.400 0.030 0.000 0.806 128 E CB -0.298 29.423 29.700 0.035 0.000 0.738 128 E HN 0.679 nan 8.360 nan 0.000 0.459 129 D N 1.945 122.332 120.400 -0.021 0.000 2.271 129 D HA -0.245 4.395 4.640 0.000 0.000 0.207 129 D C 0.769 177.034 176.300 -0.058 0.000 0.983 129 D CA 0.884 54.863 54.000 -0.034 0.000 0.878 129 D CB -0.224 40.554 40.800 -0.037 0.000 0.920 129 D HN 0.370 nan 8.370 nan 0.000 0.479 130 L N -1.773 119.396 121.223 -0.090 0.000 3.865 130 L HA -0.251 4.089 4.340 0.000 0.000 0.408 130 L C 0.996 177.765 176.870 -0.167 0.000 1.209 130 L CA 0.655 55.420 54.840 -0.125 0.000 0.940 130 L CB -1.656 40.366 42.059 -0.062 0.000 1.971 130 L HN 0.183 nan 8.230 nan 0.000 0.899 131 K N -0.731 119.545 120.400 -0.207 0.000 2.611 131 K HA 0.156 4.476 4.320 0.000 0.000 0.209 131 K C 0.383 176.848 176.600 -0.225 0.000 1.658 131 K CA 1.113 57.291 56.287 -0.181 0.000 1.080 131 K CB 0.699 33.151 32.500 -0.081 0.000 1.430 131 K HN 0.396 nan 8.250 nan 0.000 0.596 132 T N -1.745 112.665 114.554 -0.240 0.000 2.912 132 T HA 0.689 5.039 4.350 0.000 0.000 0.288 132 T C -0.725 173.846 174.700 -0.216 0.000 1.030 132 T CA -0.780 61.232 62.100 -0.147 0.000 1.020 132 T CB 1.150 70.008 68.868 -0.017 0.000 1.056 132 T HN 0.116 nan 8.240 nan 0.000 0.480 133 W N 0.179 121.528 121.300 0.082 0.000 2.655 133 W HA 0.665 5.325 4.660 0.000 0.000 0.358 133 W C 0.150 176.699 176.519 0.050 0.000 1.100 133 W CA -0.846 56.556 57.345 0.094 0.000 1.195 133 W CB 1.640 31.177 29.460 0.128 0.000 1.403 133 W HN 0.752 nan 8.180 nan 0.000 0.589 134 T N 0.961 115.707 114.554 0.320 0.000 2.847 134 T HA 0.710 5.060 4.350 0.000 0.000 0.291 134 T C -0.780 173.987 174.700 0.111 0.000 0.998 134 T CA -0.440 61.758 62.100 0.163 0.000 0.967 134 T CB 0.139 69.081 68.868 0.123 0.000 0.954 134 T HN 0.587 nan 8.240 nan 0.000 0.441 135 A N 3.346 126.174 122.820 0.015 0.000 2.303 135 A HA 0.834 5.154 4.320 0.000 0.000 0.317 135 A C 1.292 178.823 177.584 -0.089 0.000 1.149 135 A CA -0.084 51.890 52.037 -0.105 0.000 0.822 135 A CB 0.732 19.613 19.000 -0.199 0.000 1.131 135 A HN 1.120 nan 8.150 nan 0.000 0.493 136 A N 1.331 124.072 122.820 -0.132 0.000 1.861 136 A HA 0.332 4.652 4.320 0.000 0.000 0.212 136 A C 0.663 178.207 177.584 -0.066 0.000 1.199 136 A CA 1.698 53.700 52.037 -0.059 0.000 0.613 136 A CB -0.344 18.652 19.000 -0.008 0.000 0.846 136 A HN 0.934 nan 8.150 nan 0.000 0.446 137 D N -3.734 116.591 120.400 -0.125 0.000 2.566 137 D HA 0.417 5.057 4.640 0.000 0.000 0.254 137 D C 0.730 176.924 176.300 -0.175 0.000 1.090 137 D CA -0.738 53.214 54.000 -0.080 0.000 1.034 137 D CB 0.203 41.035 40.800 0.053 0.000 1.434 137 D HN -0.118 nan 8.370 nan 0.000 0.509 138 M N 0.144 119.663 119.600 -0.136 0.000 2.143 138 M HA -0.157 4.323 4.480 0.000 0.000 0.258 138 M C 2.001 178.098 176.300 -0.337 0.000 1.071 138 M CA 1.933 57.117 55.300 -0.193 0.000 1.088 138 M CB -1.574 30.942 32.600 -0.139 0.000 1.360 138 M HN 0.713 nan 8.290 nan 0.000 0.404 139 A N 0.379 122.956 122.820 -0.405 0.000 1.865 139 A HA -0.064 4.256 4.320 0.000 0.000 0.217 139 A C 2.487 179.622 177.584 -0.750 0.000 1.191 139 A CA 2.537 54.167 52.037 -0.678 0.000 0.623 139 A CB -1.087 17.481 19.000 -0.720 0.000 0.826 139 A HN 0.497 nan 8.150 nan 0.000 0.444 140 A N -0.756 121.570 122.820 -0.823 0.000 1.917 140 A HA -0.101 4.219 4.320 0.000 0.000 0.219 140 A C 2.000 179.212 177.584 -0.620 0.000 1.182 140 A CA 1.867 53.301 52.037 -1.005 0.000 0.633 140 A CB -0.630 17.805 19.000 -0.942 0.000 0.819 140 A HN 0.417 nan 8.150 nan 0.000 0.448 141 L N 0.009 120.964 121.223 -0.447 0.000 2.043 141 L HA -0.229 4.111 4.340 0.000 0.000 0.212 141 L C 2.407 179.088 176.870 -0.314 0.000 1.075 141 L CA 1.402 56.059 54.840 -0.305 0.000 0.752 141 L CB -0.784 41.144 42.059 -0.219 0.000 0.891 141 L HN 0.363 nan 8.230 nan 0.000 0.432 142 I N -0.810 119.499 120.570 -0.434 0.000 2.069 142 I HA -0.332 3.838 4.170 0.000 0.000 0.237 142 I C 2.359 178.255 176.117 -0.367 0.000 1.053 142 I CA 1.968 63.020 61.300 -0.414 0.000 1.311 142 I CB -1.700 35.890 38.000 -0.684 0.000 1.030 142 I HN 0.281 nan 8.210 nan 0.000 0.398 143 T N 0.799 115.026 114.554 -0.544 0.000 2.720 143 T HA -0.247 4.103 4.350 0.000 0.000 0.268 143 T C 1.972 176.193 174.700 -0.800 0.000 1.037 143 T CA 1.718 63.381 62.100 -0.727 0.000 1.144 143 T CB -0.247 68.080 68.868 -0.903 0.000 0.864 143 T HN 0.294 nan 8.240 nan 0.000 0.444 144 K N 0.273 120.307 120.400 -0.610 0.000 2.009 144 K HA -0.247 4.073 4.320 0.000 0.000 0.210 144 K C 2.360 178.850 176.600 -0.183 0.000 1.049 144 K CA 1.533 57.570 56.287 -0.417 0.000 0.929 144 K CB -0.343 32.011 32.500 -0.244 0.000 0.714 144 K HN 0.440 nan 8.250 nan 0.000 0.440 145 H N 1.428 120.372 119.070 -0.210 0.000 2.289 145 H HA -0.191 4.365 4.556 0.000 0.000 0.294 145 H C 1.662 176.947 175.328 -0.071 0.000 1.095 145 H CA 2.307 58.289 56.048 -0.110 0.000 1.256 145 H CB 0.024 29.718 29.762 -0.113 0.000 1.359 145 H HN 0.175 nan 8.280 nan 0.000 0.487 146 K N -0.314 120.172 120.400 0.143 0.000 1.969 146 K HA -0.220 4.101 4.320 0.000 0.000 0.223 146 K C 2.223 178.913 176.600 0.150 0.000 1.048 146 K CA 1.775 58.147 56.287 0.141 0.000 0.983 146 K CB -0.487 32.035 32.500 0.037 0.000 0.738 146 K HN 0.329 nan 8.250 nan 0.000 0.446 147 W N 1.938 123.162 121.300 -0.127 0.000 2.316 147 W HA -0.181 4.479 4.660 0.000 0.000 0.279 147 W C 1.759 178.270 176.519 -0.013 0.000 1.208 147 W CA 0.886 58.150 57.345 -0.135 0.000 1.182 147 W CB -0.843 28.378 29.460 -0.399 0.000 1.134 147 W HN 0.397 nan 8.180 nan 0.000 0.560 148 E N -0.363 119.938 120.200 0.169 0.000 2.028 148 E HA -0.193 4.157 4.350 0.000 0.000 0.190 148 E C 2.070 178.712 176.600 0.071 0.000 0.984 148 E CA 1.267 57.750 56.400 0.139 0.000 0.800 148 E CB -0.405 29.315 29.700 0.032 0.000 0.758 148 E HN 0.399 nan 8.360 nan 0.000 0.448 149 Q N 0.278 120.070 119.800 -0.014 0.000 2.119 149 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 149 Q C 1.941 177.964 176.000 0.038 0.000 0.972 149 Q CA 1.111 56.904 55.803 -0.017 0.000 0.847 149 Q CB -0.065 28.633 28.738 -0.068 0.000 0.903 149 Q HN 0.146 nan 8.270 nan 0.000 0.433 150 A N 0.736 123.600 122.820 0.074 0.000 2.235 150 A HA 0.220 4.540 4.320 0.000 0.000 0.208 150 A C 1.462 179.090 177.584 0.073 0.000 1.172 150 A CA 0.604 52.686 52.037 0.075 0.000 0.786 150 A CB -0.766 18.293 19.000 0.098 0.000 0.804 150 A HN 0.454 nan 8.150 nan 0.000 0.479 151 G N -0.015 108.844 108.800 0.098 0.000 2.379 151 G HA2 -0.346 3.614 3.960 0.000 0.000 0.297 151 G HA3 -0.346 3.614 3.960 0.000 0.000 0.297 151 G C 0.816 175.788 174.900 0.120 0.000 1.004 151 G CA 0.810 45.975 45.100 0.108 0.000 0.921 151 G HN 0.484 nan 8.290 nan 0.000 0.511 152 E N 0.279 120.571 120.200 0.154 0.000 2.058 152 E HA -0.163 4.187 4.350 0.000 0.000 0.194 152 E C 2.821 179.560 176.600 0.232 0.000 0.997 152 E CA 1.817 58.274 56.400 0.096 0.000 0.801 152 E CB -0.684 28.939 29.700 -0.129 0.000 0.746 152 E HN 0.925 nan 8.360 nan 0.000 0.450 153 A N 1.076 124.153 122.820 0.428 0.000 2.024 153 A HA -0.236 4.084 4.320 0.000 0.000 0.220 153 A C 2.128 179.719 177.584 0.011 0.000 1.164 153 A CA 1.931 54.024 52.037 0.093 0.000 0.643 153 A CB -0.550 18.340 19.000 -0.184 0.000 0.806 153 A HN 0.450 nan 8.150 nan 0.000 0.451 154 E N -0.226 120.010 120.200 0.060 0.000 2.028 154 E HA -0.209 4.141 4.350 0.000 0.000 0.191 154 E C 2.215 178.836 176.600 0.035 0.000 0.988 154 E CA 1.094 57.513 56.400 0.032 0.000 0.799 154 E CB -0.155 29.569 29.700 0.040 0.000 0.755 154 E HN 0.586 nan 8.360 nan 0.000 0.447 155 R N -0.069 120.457 120.500 0.043 0.000 2.127 155 R HA -0.131 4.209 4.340 0.000 0.000 0.238 155 R C 2.432 178.770 176.300 0.064 0.000 1.134 155 R CA 1.109 57.234 56.100 0.042 0.000 0.975 155 R CB -0.276 30.035 30.300 0.019 0.000 0.865 155 R HN 0.230 nan 8.270 nan 0.000 0.447 156 L N 0.680 121.937 121.223 0.057 0.000 2.395 156 L HA -0.021 4.319 4.340 0.000 0.000 0.218 156 L C 2.235 179.161 176.870 0.094 0.000 1.130 156 L CA 1.277 56.164 54.840 0.078 0.000 0.826 156 L CB -0.208 41.889 42.059 0.063 0.000 0.941 156 L HN -0.007 nan 8.230 nan 0.000 0.451 157 R N -0.798 119.728 120.500 0.043 0.000 2.090 157 R HA -0.073 4.267 4.340 0.000 0.000 0.228 157 R C 2.146 178.478 176.300 0.053 0.000 1.110 157 R CA 1.173 57.289 56.100 0.026 0.000 0.973 157 R CB -0.197 30.099 30.300 -0.006 0.000 0.869 157 R HN 0.406 nan 8.270 nan 0.000 0.440 158 A N 0.140 123.001 122.820 0.068 0.000 1.898 158 A HA -0.200 4.120 4.320 0.000 0.000 0.216 158 A C 1.969 179.605 177.584 0.087 0.000 1.181 158 A CA 1.225 53.300 52.037 0.062 0.000 0.620 158 A CB -0.921 18.115 19.000 0.060 0.000 0.819 158 A HN 0.589 nan 8.150 nan 0.000 0.442 159 Y N 0.870 121.189 120.300 0.032 0.000 2.053 159 Y HA -0.262 4.288 4.550 0.000 0.000 0.277 159 Y C 1.987 177.925 175.900 0.064 0.000 1.159 159 Y CA 2.221 60.357 58.100 0.060 0.000 1.125 159 Y CB -0.429 38.070 38.460 0.064 0.000 0.969 159 Y HN 0.217 nan 8.280 nan 0.000 0.492 160 L N -0.146 121.170 121.223 0.155 0.000 2.127 160 L HA -0.222 4.118 4.340 0.000 0.000 0.211 160 L C 2.367 179.208 176.870 -0.047 0.000 1.089 160 L CA 1.802 56.667 54.840 0.042 0.000 0.757 160 L CB -0.565 41.551 42.059 0.095 0.000 0.899 160 L HN 0.339 nan 8.230 nan 0.000 0.434 161 E N -0.343 119.838 120.200 -0.031 0.000 2.033 161 E HA -0.076 4.274 4.350 0.000 0.000 0.189 161 E C 1.979 178.542 176.600 -0.061 0.000 0.979 161 E CA 1.006 57.383 56.400 -0.038 0.000 0.802 161 E CB -0.105 29.582 29.700 -0.021 0.000 0.763 161 E HN 0.472 nan 8.360 nan 0.000 0.449 162 G N -0.322 108.434 108.800 -0.073 0.000 2.680 162 G HA2 -0.097 3.863 3.960 0.000 0.000 0.224 162 G HA3 -0.097 3.863 3.960 0.000 0.000 0.224 162 G C 1.400 176.223 174.900 -0.128 0.000 1.454 162 G CA 0.738 45.786 45.100 -0.087 0.000 0.900 162 G HN 0.147 nan 8.290 nan 0.000 0.570 163 T N 0.684 115.156 114.554 -0.137 0.000 2.522 163 T HA -0.376 3.974 4.350 0.000 0.000 0.253 163 T C 2.260 176.882 174.700 -0.131 0.000 1.218 163 T CA 1.903 63.922 62.100 -0.135 0.000 1.155 163 T CB -1.114 67.665 68.868 -0.149 0.000 0.855 163 T HN 0.401 nan 8.240 nan 0.000 0.435 164 c N 1.088 119.428 118.600 -0.434 0.000 2.437 164 c HA -0.123 4.447 4.570 0.000 0.000 0.284 164 c C 2.829 176.931 174.090 0.020 0.000 1.208 164 c CA 1.304 57.500 56.329 -0.221 0.000 1.764 164 c CB -1.327 40.983 42.510 -0.334 0.000 2.039 164 c HN 0.492 nan 8.230 nan 0.000 0.444 165 V N 1.273 121.163 119.914 -0.040 0.000 2.363 165 V HA -0.282 3.838 4.120 0.000 0.000 0.254 165 V C 2.412 178.496 176.094 -0.017 0.000 1.074 165 V CA 2.589 64.884 62.300 -0.009 0.000 1.069 165 V CB -0.909 30.893 31.823 -0.035 0.000 0.659 165 V HN 0.654 nan 8.190 nan 0.000 0.455 166 E N -1.528 118.631 120.200 -0.068 0.000 2.047 166 E HA -0.236 4.114 4.350 0.000 0.000 0.191 166 E C 2.074 178.573 176.600 -0.170 0.000 0.987 166 E CA 1.589 57.895 56.400 -0.157 0.000 0.799 166 E CB -0.230 29.322 29.700 -0.247 0.000 0.752 166 E HN 0.745 nan 8.360 nan 0.000 0.449 167 W N 0.935 122.190 121.300 -0.076 0.000 2.388 167 W HA -0.109 4.551 4.660 0.000 0.000 0.294 167 W C 2.088 178.528 176.519 -0.132 0.000 1.212 167 W CA -0.024 57.237 57.345 -0.139 0.000 1.271 167 W CB -0.127 29.424 29.460 0.152 0.000 1.126 167 W HN 0.112 nan 8.180 nan 0.000 0.535 168 L N 1.003 122.406 121.223 0.300 0.000 2.549 168 L HA -0.072 4.268 4.340 0.000 0.000 0.230 168 L C 1.940 178.861 176.870 0.086 0.000 1.162 168 L CA 1.613 56.606 54.840 0.255 0.000 0.834 168 L CB -0.571 41.592 42.059 0.174 0.000 0.947 168 L HN -0.061 nan 8.230 nan 0.000 0.452 169 R N -1.218 119.276 120.500 -0.010 0.000 2.064 169 R HA 0.025 4.365 4.340 0.000 0.000 0.221 169 R C 2.233 178.470 176.300 -0.105 0.000 1.136 169 R CA 0.724 56.783 56.100 -0.069 0.000 0.980 169 R CB -0.335 29.906 30.300 -0.099 0.000 0.876 169 R HN 0.260 nan 8.270 nan 0.000 0.437 170 R N 0.556 120.950 120.500 -0.178 0.000 2.171 170 R HA -0.249 4.091 4.340 0.000 0.000 0.226 170 R C 2.043 178.285 176.300 -0.096 0.000 1.113 170 R CA 2.274 58.254 56.100 -0.201 0.000 0.887 170 R CB -0.662 29.441 30.300 -0.328 0.000 0.830 170 R HN 0.138 nan 8.270 nan 0.000 0.432 171 Y N 0.899 121.289 120.300 0.151 0.000 2.038 171 Y HA -0.337 4.213 4.550 0.000 0.000 0.266 171 Y C 2.401 178.188 175.900 -0.189 0.000 1.220 171 Y CA 1.950 60.147 58.100 0.161 0.000 1.107 171 Y CB -1.095 37.456 38.460 0.153 0.000 0.932 171 Y HN 0.181 nan 8.280 nan 0.000 0.500 172 L N -0.335 120.831 121.223 -0.094 0.000 2.081 172 L HA -0.293 4.047 4.340 0.000 0.000 0.212 172 L C 2.556 179.271 176.870 -0.259 0.000 1.080 172 L CA 1.957 56.618 54.840 -0.299 0.000 0.754 172 L CB -0.509 41.379 42.059 -0.285 0.000 0.893 172 L HN 0.244 nan 8.230 nan 0.000 0.433 173 K N -0.263 120.050 120.400 -0.145 0.000 2.167 173 K HA -0.083 4.237 4.320 0.000 0.000 0.203 173 K C 1.743 178.300 176.600 -0.072 0.000 1.052 173 K CA 0.688 56.911 56.287 -0.105 0.000 0.956 173 K CB 0.126 32.582 32.500 -0.073 0.000 0.735 173 K HN 0.268 nan 8.250 nan 0.000 0.451 174 N N 0.103 118.801 118.700 -0.004 0.000 2.519 174 N HA -0.082 4.658 4.740 0.000 0.000 0.186 174 N C 0.617 176.202 175.510 0.124 0.000 1.062 174 N CA 1.238 54.384 53.050 0.160 0.000 0.910 174 N CB 0.551 39.300 38.487 0.437 0.000 0.958 174 N HN 0.334 nan 8.380 nan 0.000 0.445 175 G N 0.422 109.034 108.800 -0.313 0.000 5.528 175 G HA2 -0.048 3.913 3.960 0.000 0.000 0.194 175 G HA3 -0.048 3.913 3.960 0.000 0.000 0.194 175 G C 0.774 175.334 174.900 -0.567 0.000 0.679 175 G CA -0.363 44.379 45.100 -0.596 0.000 0.640 175 G HN 0.173 nan 8.290 nan 0.000 0.397 176 N N 1.089 119.600 118.700 -0.314 0.000 2.104 176 N HA -0.108 4.632 4.740 0.000 0.000 0.190 176 N C 1.629 177.054 175.510 -0.142 0.000 1.024 176 N CA 1.227 54.142 53.050 -0.226 0.000 0.853 176 N CB -0.241 38.164 38.487 -0.136 0.000 1.008 176 N HN 0.337 nan 8.380 nan 0.000 0.424 177 A N -0.269 122.492 122.820 -0.097 0.000 2.711 177 A HA 0.301 4.621 4.320 0.000 0.000 0.242 177 A C 0.563 178.135 177.584 -0.020 0.000 1.607 177 A CA 0.270 52.287 52.037 -0.033 0.000 1.370 177 A CB -0.702 18.296 19.000 -0.004 0.000 0.934 177 A HN 0.503 nan 8.150 nan 0.000 0.628 178 T N -1.350 113.178 114.554 -0.045 0.000 3.759 178 T HA 0.059 4.409 4.350 0.000 0.000 0.245 178 T C 0.932 175.668 174.700 0.060 0.000 0.867 178 T CA -0.107 61.998 62.100 0.009 0.000 1.116 178 T CB -0.422 68.447 68.868 0.001 0.000 1.028 178 T HN 0.245 nan 8.240 nan 0.000 0.381 179 L N 2.206 123.406 121.223 -0.039 0.000 2.821 179 L HA 0.293 4.634 4.340 0.000 0.000 0.254 179 L C 0.820 177.754 176.870 0.107 0.000 1.151 179 L CA 0.845 55.714 54.840 0.048 0.000 0.937 179 L CB -0.600 41.379 42.059 -0.134 0.000 1.141 179 L HN 0.263 nan 8.230 nan 0.000 0.425 180 L N -1.088 120.202 121.223 0.110 0.000 3.515 180 L HA 0.176 4.516 4.340 0.000 0.000 0.322 180 L C 0.972 177.920 176.870 0.131 0.000 1.225 180 L CA -0.325 54.583 54.840 0.113 0.000 1.104 180 L CB 0.404 42.500 42.059 0.062 0.000 1.506 180 L HN 0.278 nan 8.230 nan 0.000 0.624 181 R N 0.469 121.079 120.500 0.183 0.000 2.679 181 R HA 0.432 4.772 4.340 0.000 0.000 0.269 181 R C -0.926 175.546 176.300 0.286 0.000 1.076 181 R CA 0.293 56.509 56.100 0.193 0.000 1.160 181 R CB 0.850 31.247 30.300 0.161 0.000 1.054 181 R HN -0.156 nan 8.270 nan 0.000 0.507 182 T N 2.465 117.162 114.554 0.239 0.000 3.109 182 T HA 0.207 4.557 4.350 0.000 0.000 0.311 182 T C -1.753 173.112 174.700 0.275 0.000 1.011 182 T CA -0.798 61.462 62.100 0.266 0.000 1.026 182 T CB 1.475 70.418 68.868 0.126 0.000 1.047 182 T HN 0.632 nan 8.240 nan 0.000 0.448 183 D N 1.660 122.291 120.400 0.385 0.000 2.193 183 D HA 0.456 5.097 4.640 0.000 0.000 0.244 183 D C -0.221 176.304 176.300 0.376 0.000 1.064 183 D CA -0.292 53.901 54.000 0.321 0.000 0.845 183 D CB 1.101 42.080 40.800 0.299 0.000 1.148 183 D HN 0.260 nan 8.370 nan 0.000 0.464 184 S N 2.906 118.770 115.700 0.273 0.000 2.481 184 S HA 0.241 4.712 4.470 0.000 0.000 0.276 184 S C -2.269 172.476 174.600 0.241 0.000 1.247 184 S CA -1.090 57.268 58.200 0.263 0.000 1.053 184 S CB 0.429 63.733 63.200 0.173 0.000 0.925 184 S HN 0.294 nan 8.310 nan 0.000 0.491 185 P HA 0.061 nan 4.420 nan 0.000 0.261 185 P C -0.553 176.863 177.300 0.193 0.000 1.203 185 P CA 0.080 63.307 63.100 0.212 0.000 0.767 185 P CB 0.193 31.864 31.700 -0.048 0.000 0.785 186 K N 2.670 123.216 120.400 0.243 0.000 2.258 186 K HA 0.604 4.924 4.320 0.000 0.000 0.284 186 K C 0.010 176.783 176.600 0.287 0.000 1.051 186 K CA -0.420 56.003 56.287 0.226 0.000 0.923 186 K CB 1.098 33.725 32.500 0.213 0.000 1.046 186 K HN 0.408 nan 8.250 nan 0.000 0.474 187 A N 3.550 126.518 122.820 0.246 0.000 2.380 187 A HA 0.695 5.015 4.320 0.000 0.000 0.315 187 A C -0.974 176.796 177.584 0.309 0.000 1.101 187 A CA -0.673 51.484 52.037 0.201 0.000 0.771 187 A CB 0.979 20.014 19.000 0.059 0.000 1.287 187 A HN 0.947 nan 8.150 nan 0.000 0.436 188 H N -1.645 117.539 119.070 0.190 0.000 2.950 188 H HA 0.640 5.196 4.556 0.000 0.000 0.307 188 H C -2.009 173.494 175.328 0.293 0.000 1.403 188 H CA -0.753 55.402 56.048 0.178 0.000 1.145 188 H CB 0.438 30.279 29.762 0.131 0.000 1.844 188 H HN 0.546 nan 8.280 nan 0.000 0.515 189 V N 1.077 121.206 119.914 0.358 0.000 2.864 189 V HA 0.617 4.737 4.120 0.000 0.000 0.314 189 V C 0.019 176.375 176.094 0.436 0.000 1.073 189 V CA -0.308 62.236 62.300 0.408 0.000 0.956 189 V CB 1.922 34.005 31.823 0.432 0.000 1.023 189 V HN 1.084 nan 8.190 nan 0.000 0.435 190 T N -0.820 113.940 114.554 0.343 0.000 2.881 190 T HA 0.486 4.836 4.350 0.000 0.000 0.290 190 T C -0.854 173.641 174.700 -0.341 0.000 1.000 190 T CA -0.619 61.568 62.100 0.144 0.000 0.978 190 T CB 1.381 70.367 68.868 0.197 0.000 0.997 190 T HN 0.645 nan 8.240 nan 0.000 0.443 191 H N 2.291 121.074 119.070 -0.479 0.000 2.525 191 H HA 0.430 4.986 4.556 0.000 0.000 0.339 191 H C -0.653 174.200 175.328 -0.792 0.000 1.109 191 H CA 0.001 55.581 56.048 -0.779 0.000 1.352 191 H CB 0.650 29.785 29.762 -1.044 0.000 1.461 191 H HN 0.681 nan 8.280 nan 0.000 0.533 192 H N 2.028 121.136 119.070 0.064 0.000 3.017 192 H HA 0.159 4.715 4.556 0.000 0.000 0.340 192 H C -0.039 175.287 175.328 -0.003 0.000 1.014 192 H CA -0.670 55.381 56.048 0.006 0.000 1.341 192 H CB 1.171 30.901 29.762 -0.053 0.000 1.739 192 H HN 0.501 nan 8.280 nan 0.000 0.506 193 S N 2.450 118.203 115.700 0.088 0.000 2.589 193 S HA 0.494 4.964 4.470 0.000 0.000 0.265 193 S C 0.567 175.169 174.600 0.003 0.000 1.342 193 S CA -0.261 57.947 58.200 0.012 0.000 1.005 193 S CB 0.899 64.084 63.200 -0.024 0.000 0.909 193 S HN 0.491 nan 8.310 nan 0.000 0.555 194 R N 0.344 120.832 120.500 -0.020 0.000 2.716 194 R HA 0.374 4.715 4.340 0.000 0.000 0.271 194 R C -2.926 173.356 176.300 -0.029 0.000 1.028 194 R CA -1.653 54.431 56.100 -0.027 0.000 0.883 194 R CB 0.895 31.174 30.300 -0.036 0.000 1.250 194 R HN 0.410 nan 8.270 nan 0.000 0.465 195 P HA -0.052 nan 4.420 nan 0.000 0.266 195 P C -0.798 176.487 177.300 -0.026 0.000 1.193 195 P CA 0.468 63.553 63.100 -0.025 0.000 0.770 195 P CB 0.428 32.115 31.700 -0.022 0.000 0.836 196 E N -0.137 120.049 120.200 -0.023 0.000 2.403 196 E HA -0.275 4.075 4.350 0.000 0.000 0.241 196 E C -0.160 176.424 176.600 -0.026 0.000 1.201 196 E CA 1.089 57.476 56.400 -0.022 0.000 0.721 196 E CB -1.446 28.242 29.700 -0.020 0.000 1.245 196 E HN 0.726 nan 8.360 nan 0.000 0.392 197 D N -0.095 120.287 120.400 -0.029 0.000 4.478 197 D HA -0.181 4.459 4.640 0.000 0.000 0.238 197 D C -0.620 175.655 176.300 -0.041 0.000 1.056 197 D CA 2.006 55.986 54.000 -0.033 0.000 1.245 197 D CB -0.271 40.512 40.800 -0.029 0.000 0.794 197 D HN 0.430 nan 8.370 nan 0.000 0.394 198 K N -0.290 120.080 120.400 -0.051 0.000 2.670 198 K HA 0.687 5.007 4.320 0.000 0.000 0.289 198 K C -0.959 175.591 176.600 -0.083 0.000 1.045 198 K CA -0.499 55.744 56.287 -0.072 0.000 0.834 198 K CB 1.592 34.047 32.500 -0.076 0.000 1.531 198 K HN 0.318 nan 8.250 nan 0.000 0.376 199 V N -2.359 117.472 119.914 -0.138 0.000 3.048 199 V HA 0.602 4.722 4.120 0.000 0.000 0.303 199 V C -1.132 174.799 176.094 -0.271 0.000 1.214 199 V CA -0.637 61.560 62.300 -0.172 0.000 0.984 199 V CB 1.905 33.618 31.823 -0.184 0.000 1.054 199 V HN 0.691 nan 8.190 nan 0.000 0.430 200 T N 5.152 119.566 114.554 -0.234 0.000 2.801 200 T HA 0.603 4.953 4.350 0.000 0.000 0.306 200 T C -0.244 174.242 174.700 -0.356 0.000 1.020 200 T CA -0.123 61.826 62.100 -0.251 0.000 0.948 200 T CB 0.294 69.110 68.868 -0.087 0.000 0.962 200 T HN 0.610 nan 8.240 nan 0.000 0.465 201 L N 3.834 124.742 121.223 -0.525 0.000 2.290 201 L HA 0.529 4.869 4.340 0.000 0.000 0.284 201 L C 0.697 177.386 176.870 -0.302 0.000 1.078 201 L CA -0.550 53.988 54.840 -0.504 0.000 0.815 201 L CB 0.802 42.452 42.059 -0.682 0.000 1.162 201 L HN 0.326 nan 8.230 nan 0.000 0.435 202 R N 2.644 123.136 120.500 -0.013 0.000 2.445 202 R HA 0.435 4.775 4.340 0.000 0.000 0.308 202 R C -1.338 175.176 176.300 0.358 0.000 0.961 202 R CA -0.510 55.667 56.100 0.128 0.000 0.862 202 R CB 1.640 31.960 30.300 0.034 0.000 1.144 202 R HN 0.678 nan 8.270 nan 0.000 0.447 203 c N 6.508 125.353 118.600 0.409 0.000 2.255 203 c HA 0.534 5.104 4.570 0.000 0.000 0.326 203 c C -1.040 173.040 174.090 -0.016 0.000 1.258 203 c CA -0.671 55.801 56.329 0.238 0.000 1.676 203 c CB -0.604 41.934 42.510 0.047 0.000 2.314 203 c HN 0.838 nan 8.230 nan 0.000 0.509 204 W N 4.157 125.392 121.300 -0.109 0.000 2.496 204 W HA 0.641 5.301 4.660 0.000 0.000 0.327 204 W C -0.023 176.432 176.519 -0.107 0.000 1.086 204 W CA -0.395 56.863 57.345 -0.144 0.000 1.222 204 W CB 1.377 30.538 29.460 -0.497 0.000 1.304 204 W HN 0.879 nan 8.180 nan 0.000 0.547 205 A N 3.931 126.962 122.820 0.351 0.000 2.375 205 A HA 0.888 5.209 4.320 0.000 0.000 0.295 205 A C -1.524 176.423 177.584 0.605 0.000 1.066 205 A CA -0.582 51.679 52.037 0.374 0.000 0.722 205 A CB 0.620 19.734 19.000 0.191 0.000 1.206 205 A HN 0.665 nan 8.150 nan 0.000 0.435 206 L N 0.993 122.527 121.223 0.518 0.000 2.376 206 L HA 0.764 5.104 4.340 0.000 0.000 0.258 206 L C 1.158 178.153 176.870 0.209 0.000 1.013 206 L CA -0.386 54.656 54.840 0.337 0.000 0.822 206 L CB 2.042 44.289 42.059 0.314 0.000 1.388 206 L HN 1.301 nan 8.230 nan 0.000 0.413 207 G N 1.232 110.027 108.800 -0.008 0.000 2.341 207 G HA2 -0.298 3.662 3.960 0.000 0.000 0.292 207 G HA3 -0.298 3.662 3.960 0.000 0.000 0.292 207 G C -0.249 174.702 174.900 0.085 0.000 1.021 207 G CA 0.815 45.908 45.100 -0.011 0.000 0.905 207 G HN 0.515 nan 8.290 nan 0.000 0.508 208 F N -1.887 118.161 119.950 0.163 0.000 2.408 208 F HA 0.875 5.402 4.527 0.000 0.000 0.325 208 F C -0.130 175.876 175.800 0.343 0.000 1.082 208 F CA -2.865 55.214 58.000 0.132 0.000 1.032 208 F CB 1.063 39.963 39.000 -0.166 0.000 1.259 208 F HN 0.180 nan 8.300 nan 0.000 0.503 209 Y N 1.125 121.714 120.300 0.481 0.000 2.474 209 Y HA 0.454 5.004 4.550 0.000 0.000 0.326 209 Y C -3.004 173.207 175.900 0.518 0.000 1.160 209 Y CA -2.407 55.972 58.100 0.466 0.000 1.056 209 Y CB 1.969 40.628 38.460 0.332 0.000 1.330 209 Y HN 0.401 nan 8.280 nan 0.000 0.447 210 P HA 0.252 nan 4.420 nan 0.000 0.306 210 P C -0.153 177.136 177.300 -0.018 0.000 1.301 210 P CA 1.096 63.856 63.100 -0.566 0.000 0.744 210 P CB 0.629 32.023 31.700 -0.510 0.000 1.400 211 A N -1.170 121.459 122.820 -0.319 0.000 1.898 211 A HA -0.043 4.277 4.320 0.000 0.000 0.214 211 A C 0.829 178.360 177.584 -0.088 0.000 1.183 211 A CA 1.259 53.036 52.037 -0.434 0.000 0.622 211 A CB -1.285 17.151 19.000 -0.940 0.000 0.824 211 A HN 0.519 nan 8.150 nan 0.000 0.444 212 D N -0.111 120.236 120.400 -0.089 0.000 2.343 212 D HA 0.411 5.051 4.640 0.000 0.000 0.255 212 D C -0.375 175.923 176.300 -0.003 0.000 1.187 212 D CA 0.186 54.153 54.000 -0.055 0.000 0.875 212 D CB 0.471 41.233 40.800 -0.063 0.000 1.136 212 D HN 0.217 nan 8.370 nan 0.000 0.469 213 I N 2.077 122.572 120.570 -0.125 0.000 3.279 213 I HA 0.487 4.657 4.170 0.000 0.000 0.315 213 I C -1.300 174.735 176.117 -0.137 0.000 1.187 213 I CA -0.529 60.643 61.300 -0.213 0.000 0.953 213 I CB 2.286 39.776 38.000 -0.851 0.000 1.279 213 I HN 0.298 nan 8.210 nan 0.000 0.465 214 T N 5.261 119.778 114.554 -0.063 0.000 2.921 214 T HA 0.559 4.909 4.350 0.000 0.000 0.297 214 T C -0.761 173.961 174.700 0.038 0.000 1.013 214 T CA -0.385 61.713 62.100 -0.003 0.000 0.990 214 T CB 1.578 70.459 68.868 0.021 0.000 1.023 214 T HN 0.349 nan 8.240 nan 0.000 0.447 215 L N 3.726 124.944 121.223 -0.009 0.000 2.349 215 L HA 0.754 5.094 4.340 0.000 0.000 0.278 215 L C 0.119 176.991 176.870 0.002 0.000 0.996 215 L CA -0.631 54.191 54.840 -0.031 0.000 0.825 215 L CB 1.855 43.874 42.059 -0.066 0.000 1.243 215 L HN 0.831 nan 8.230 nan 0.000 0.412 216 T N -1.476 113.073 114.554 -0.009 0.000 2.900 216 T HA 0.554 4.904 4.350 0.000 0.000 0.303 216 T C -1.423 173.250 174.700 -0.045 0.000 1.142 216 T CA -0.664 61.470 62.100 0.057 0.000 1.007 216 T CB 1.367 70.322 68.868 0.144 0.000 1.156 216 T HN 0.353 nan 8.240 nan 0.000 0.490 217 W N 1.056 122.462 121.300 0.178 0.000 2.627 217 W HA 0.684 5.344 4.660 0.000 0.000 0.339 217 W C 0.267 176.922 176.519 0.228 0.000 1.058 217 W CA -0.491 56.976 57.345 0.203 0.000 1.223 217 W CB 1.904 31.468 29.460 0.173 0.000 1.389 217 W HN 0.750 nan 8.180 nan 0.000 0.541 218 Q N 1.604 121.703 119.800 0.498 0.000 2.484 218 Q HA 0.696 5.036 4.340 0.000 0.000 0.285 218 Q C -1.781 174.374 176.000 0.258 0.000 1.097 218 Q CA -1.487 54.514 55.803 0.330 0.000 0.802 218 Q CB 2.871 31.783 28.738 0.290 0.000 1.444 218 Q HN 0.340 nan 8.270 nan 0.000 0.429 219 L N 2.246 123.527 121.223 0.097 0.000 2.471 219 L HA 0.415 4.755 4.340 0.000 0.000 0.263 219 L C -1.081 175.758 176.870 -0.052 0.000 0.985 219 L CA 0.042 54.818 54.840 -0.107 0.000 0.868 219 L CB 0.877 42.800 42.059 -0.227 0.000 1.203 219 L HN 0.669 nan 8.230 nan 0.000 0.429 220 N N 4.047 122.722 118.700 -0.041 0.000 2.725 220 N HA -0.214 4.526 4.740 0.000 0.000 0.249 220 N C 0.787 176.299 175.510 0.004 0.000 1.103 220 N CA 1.292 54.328 53.050 -0.023 0.000 0.707 220 N CB -1.105 37.374 38.487 -0.013 0.000 1.043 220 N HN 1.218 nan 8.380 nan 0.000 0.553 221 G N -0.637 108.182 108.800 0.031 0.000 2.905 221 G HA2 -0.220 3.740 3.960 0.000 0.000 0.199 221 G HA3 -0.220 3.740 3.960 0.000 0.000 0.199 221 G C -0.324 174.596 174.900 0.033 0.000 1.370 221 G CA 0.017 45.134 45.100 0.029 0.000 0.966 221 G HN 0.378 nan 8.290 nan 0.000 0.522 222 E N 1.862 122.083 120.200 0.035 0.000 2.301 222 E HA 0.441 4.791 4.350 0.000 0.000 0.275 222 E C -0.216 176.428 176.600 0.075 0.000 1.030 222 E CA -0.367 56.056 56.400 0.039 0.000 0.852 222 E CB 0.983 30.701 29.700 0.030 0.000 1.060 222 E HN 0.505 nan 8.360 nan 0.000 0.401 223 E N 2.323 122.564 120.200 0.069 0.000 2.392 223 E HA -0.003 4.347 4.350 0.000 0.000 0.264 223 E C -0.057 176.618 176.600 0.126 0.000 1.024 223 E CA 0.144 56.611 56.400 0.110 0.000 0.903 223 E CB 0.645 30.385 29.700 0.067 0.000 0.963 223 E HN 0.359 nan 8.360 nan 0.000 0.432 224 L N 4.361 125.697 121.223 0.190 0.000 3.035 224 L HA 0.152 4.492 4.340 0.000 0.000 0.232 224 L C 1.510 178.471 176.870 0.152 0.000 1.341 224 L CA -0.123 54.825 54.840 0.179 0.000 1.177 224 L CB -0.456 41.752 42.059 0.249 0.000 1.555 224 L HN 0.620 nan 8.230 nan 0.000 0.473 225 I N -2.534 118.101 120.570 0.108 0.000 2.953 225 I HA -0.146 4.024 4.170 0.000 0.000 0.271 225 I C 0.712 176.868 176.117 0.064 0.000 1.286 225 I CA 0.933 62.281 61.300 0.079 0.000 1.449 225 I CB -0.155 37.870 38.000 0.042 0.000 1.086 225 I HN 0.330 nan 8.210 nan 0.000 0.483 226 Q N 1.894 121.734 119.800 0.068 0.000 2.309 226 Q HA 0.302 4.642 4.340 0.000 0.000 0.270 226 Q C -1.423 174.611 176.000 0.057 0.000 1.023 226 Q CA -0.424 55.409 55.803 0.050 0.000 0.758 226 Q CB 1.023 29.783 28.738 0.037 0.000 1.247 226 Q HN 0.415 nan 8.270 nan 0.000 0.455 227 D N 2.573 123.000 120.400 0.045 0.000 3.118 227 D HA -0.114 4.526 4.640 0.000 0.000 0.249 227 D C -1.061 175.261 176.300 0.037 0.000 1.031 227 D CA 0.676 54.697 54.000 0.034 0.000 0.905 227 D CB -0.760 40.059 40.800 0.033 0.000 1.006 227 D HN 0.527 nan 8.370 nan 0.000 0.425 228 M N 0.894 120.521 119.600 0.044 0.000 2.319 228 M HA 0.234 4.714 4.480 0.000 0.000 0.265 228 M C -1.438 174.903 176.300 0.068 0.000 1.038 228 M CA -0.579 54.756 55.300 0.059 0.000 0.946 228 M CB 1.708 34.398 32.600 0.149 0.000 1.984 228 M HN 0.115 nan 8.290 nan 0.000 0.482 229 E N 2.978 123.225 120.200 0.080 0.000 2.373 229 E HA 0.616 4.966 4.350 0.000 0.000 0.263 229 E C -1.917 174.699 176.600 0.026 0.000 1.073 229 E CA -0.520 55.925 56.400 0.075 0.000 0.894 229 E CB 1.280 31.072 29.700 0.153 0.000 1.008 229 E HN 0.617 nan 8.360 nan 0.000 0.420 230 L N 3.734 124.871 121.223 -0.144 0.000 2.506 230 L HA 0.409 4.749 4.340 0.000 0.000 0.257 230 L C -1.476 175.110 176.870 -0.472 0.000 0.964 230 L CA -0.806 53.846 54.840 -0.312 0.000 0.836 230 L CB 1.995 43.969 42.059 -0.142 0.000 1.384 230 L HN 0.437 nan 8.230 nan 0.000 0.410 231 V N -0.069 119.425 119.914 -0.700 0.000 2.881 231 V HA 0.655 4.775 4.120 0.000 0.000 0.316 231 V C -0.099 175.801 176.094 -0.323 0.000 1.070 231 V CA -0.848 61.113 62.300 -0.564 0.000 0.976 231 V CB 1.653 32.969 31.823 -0.844 0.000 1.038 231 V HN 0.900 nan 8.190 nan 0.000 0.446 232 E N 1.267 121.351 120.200 -0.194 0.000 2.360 232 E HA 0.200 4.551 4.350 0.000 0.000 0.269 232 E C -0.207 176.357 176.600 -0.061 0.000 1.022 232 E CA -0.430 55.907 56.400 -0.105 0.000 0.887 232 E CB 0.808 30.471 29.700 -0.063 0.000 0.990 232 E HN 0.872 nan 8.360 nan 0.000 0.426 233 T N 5.297 119.846 114.554 -0.008 0.000 2.891 233 T HA -0.022 4.328 4.350 0.000 0.000 0.296 233 T C 0.238 175.019 174.700 0.135 0.000 1.025 233 T CA 0.364 62.524 62.100 0.101 0.000 1.149 233 T CB 0.001 68.947 68.868 0.129 0.000 1.007 233 T HN 0.459 nan 8.240 nan 0.000 0.528 234 R N 3.139 123.748 120.500 0.181 0.000 2.854 234 R HA 0.663 5.003 4.340 0.000 0.000 0.271 234 R C -3.236 173.181 176.300 0.194 0.000 0.996 234 R CA -2.549 53.654 56.100 0.171 0.000 0.961 234 R CB 1.429 31.787 30.300 0.095 0.000 1.182 234 R HN 0.276 nan 8.270 nan 0.000 0.479 235 P HA 0.185 nan 4.420 nan 0.000 0.297 235 P C -0.168 177.009 177.300 -0.206 0.000 1.319 235 P CA -0.384 62.554 63.100 -0.269 0.000 0.810 235 P CB 1.902 33.462 31.700 -0.233 0.000 0.947 236 A N 3.716 126.374 122.820 -0.270 0.000 1.930 236 A HA 0.226 4.546 4.320 0.000 0.000 0.217 236 A C 1.660 179.163 177.584 -0.135 0.000 1.175 236 A CA 2.040 53.988 52.037 -0.147 0.000 0.627 236 A CB -1.299 17.618 19.000 -0.139 0.000 0.815 236 A HN 0.664 nan 8.150 nan 0.000 0.443 237 G N -0.826 107.857 108.800 -0.195 0.000 2.421 237 G HA2 -0.158 3.802 3.960 0.000 0.000 0.188 237 G HA3 -0.158 3.802 3.960 0.000 0.000 0.188 237 G C 0.009 174.829 174.900 -0.133 0.000 1.001 237 G CA 0.477 45.493 45.100 -0.139 0.000 0.693 237 G HN 0.781 nan 8.290 nan 0.000 0.479 238 D N 0.781 121.092 120.400 -0.149 0.000 3.133 238 D HA 0.442 5.082 4.640 0.000 0.000 0.288 238 D C 1.499 177.704 176.300 -0.159 0.000 1.346 238 D CA 0.095 54.022 54.000 -0.121 0.000 0.934 238 D CB -0.114 40.633 40.800 -0.087 0.000 1.042 238 D HN 1.376 nan 8.370 nan 0.000 0.506 239 G N 1.232 109.914 108.800 -0.198 0.000 2.270 239 G HA2 -0.356 3.604 3.960 0.000 0.000 0.268 239 G HA3 -0.356 3.604 3.960 0.000 0.000 0.268 239 G C 0.651 175.376 174.900 -0.291 0.000 0.982 239 G CA 1.142 46.108 45.100 -0.224 0.000 0.628 239 G HN 0.809 nan 8.290 nan 0.000 0.544 240 T N -1.611 112.751 114.554 -0.320 0.000 2.912 240 T HA 0.744 5.094 4.350 0.000 0.000 0.280 240 T C -0.284 174.008 174.700 -0.680 0.000 0.989 240 T CA -0.675 61.252 62.100 -0.288 0.000 0.995 240 T CB 2.001 70.776 68.868 -0.154 0.000 1.077 240 T HN 0.373 nan 8.240 nan 0.000 0.531 241 F N 0.551 120.246 119.950 -0.424 0.000 2.563 241 F HA 0.534 5.062 4.527 0.000 0.000 0.316 241 F C 0.202 175.303 175.800 -1.166 0.000 1.076 241 F CA -0.882 56.728 58.000 -0.650 0.000 0.921 241 F CB 2.380 41.038 39.000 -0.570 0.000 1.209 241 F HN 0.767 nan 8.300 nan 0.000 0.462 242 Q N 1.611 121.206 119.800 -0.341 0.000 2.451 242 Q HA 0.776 5.116 4.340 0.000 0.000 0.281 242 Q C -1.729 174.443 176.000 0.285 0.000 1.099 242 Q CA -1.217 54.577 55.803 -0.016 0.000 0.806 242 Q CB 3.723 32.563 28.738 0.169 0.000 1.419 242 Q HN 0.721 nan 8.270 nan 0.000 0.427 243 K N 0.733 121.395 120.400 0.437 0.000 2.610 243 K HA 0.479 4.799 4.320 0.000 0.000 0.278 243 K C -2.007 174.669 176.600 0.126 0.000 0.964 243 K CA -0.584 55.825 56.287 0.204 0.000 0.859 243 K CB 1.863 34.502 32.500 0.232 0.000 1.434 243 K HN 0.859 nan 8.250 nan 0.000 0.410 244 W N 0.928 122.125 121.300 -0.172 0.000 3.062 244 W HA 0.838 5.498 4.660 0.000 0.000 0.336 244 W C -1.985 174.412 176.519 -0.203 0.000 1.224 244 W CA -1.078 56.043 57.345 -0.373 0.000 1.159 244 W CB 1.379 30.202 29.460 -1.062 0.000 1.454 244 W HN 0.721 nan 8.180 nan 0.000 0.569 245 A N 2.021 125.081 122.820 0.399 0.000 2.427 245 A HA 0.714 5.034 4.320 0.000 0.000 0.298 245 A C -0.741 177.291 177.584 0.748 0.000 1.036 245 A CA -0.382 51.930 52.037 0.458 0.000 0.701 245 A CB 1.567 20.747 19.000 0.300 0.000 1.250 245 A HN 0.897 nan 8.150 nan 0.000 0.412 246 S N 0.294 116.333 115.700 0.566 0.000 2.709 246 S HA 0.915 5.385 4.470 0.000 0.000 0.302 246 S C -0.817 173.678 174.600 -0.175 0.000 1.127 246 S CA -0.678 57.615 58.200 0.154 0.000 0.905 246 S CB 1.669 64.928 63.200 0.098 0.000 1.151 246 S HN 2.081 nan 8.310 nan 0.000 0.510 247 V N 0.399 120.021 119.914 -0.487 0.000 3.098 247 V HA 0.515 4.635 4.120 0.000 0.000 0.294 247 V C -1.626 174.185 176.094 -0.472 0.000 1.351 247 V CA -0.664 61.349 62.300 -0.478 0.000 0.999 247 V CB 2.124 33.529 31.823 -0.695 0.000 1.104 247 V HN 0.975 nan 8.190 nan 0.000 0.438 248 V N 6.143 125.866 119.914 -0.318 0.000 2.406 248 V HA 0.625 4.745 4.120 0.000 0.000 0.272 248 V C 0.001 175.885 176.094 -0.350 0.000 1.043 248 V CA 0.074 62.201 62.300 -0.290 0.000 0.915 248 V CB 1.362 33.087 31.823 -0.163 0.000 0.988 248 V HN 0.994 nan 8.190 nan 0.000 0.466 249 V N 3.656 123.313 119.914 -0.429 0.000 2.823 249 V HA 0.699 4.819 4.120 0.000 0.000 0.312 249 V C -2.883 173.074 176.094 -0.227 0.000 1.072 249 V CA -3.111 58.922 62.300 -0.445 0.000 0.937 249 V CB 2.102 33.329 31.823 -0.994 0.000 1.013 249 V HN 0.633 nan 8.190 nan 0.000 0.430 250 P HA 0.123 nan 4.420 nan 0.000 0.257 250 P C -0.137 177.125 177.300 -0.063 0.000 1.189 250 P CA 0.065 63.130 63.100 -0.059 0.000 0.780 250 P CB 0.104 31.789 31.700 -0.025 0.000 0.772 251 L N 4.152 125.337 121.223 -0.063 0.000 2.605 251 L HA 0.106 4.447 4.340 0.000 0.000 0.296 251 L C 1.505 178.364 176.870 -0.018 0.000 1.255 251 L CA 2.326 57.142 54.840 -0.041 0.000 0.879 251 L CB -0.902 41.136 42.059 -0.036 0.000 1.124 251 L HN 0.774 nan 8.230 nan 0.000 0.507 252 G N 3.177 111.984 108.800 0.011 0.000 2.812 252 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 252 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 252 G C 0.701 175.633 174.900 0.053 0.000 1.275 252 G CA 0.356 45.476 45.100 0.034 0.000 0.769 252 G HN 0.855 nan 8.290 nan 0.000 0.527 253 K N 1.501 121.901 120.400 -0.000 0.000 2.751 253 K HA 0.427 4.747 4.320 0.000 0.000 0.252 253 K C 1.123 177.792 176.600 0.115 0.000 1.277 253 K CA 0.249 56.509 56.287 -0.045 0.000 1.226 253 K CB 0.095 32.464 32.500 -0.219 0.000 1.658 253 K HN 0.347 nan 8.250 nan 0.000 0.303 254 E N 0.463 120.776 120.200 0.189 0.000 2.075 254 E HA -0.065 4.285 4.350 0.000 0.000 0.190 254 E C 1.367 178.209 176.600 0.404 0.000 0.969 254 E CA 0.838 57.365 56.400 0.212 0.000 0.815 254 E CB 0.214 30.026 29.700 0.187 0.000 0.776 254 E HN 0.387 nan 8.360 nan 0.000 0.457 255 Q N -0.304 119.752 119.800 0.428 0.000 2.297 255 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 255 Q C 1.075 177.325 176.000 0.416 0.000 0.981 255 Q CA 0.884 56.928 55.803 0.402 0.000 0.876 255 Q CB -0.314 28.611 28.738 0.311 0.000 0.921 255 Q HN 0.434 nan 8.270 nan 0.000 0.446 256 Y N -0.836 119.586 120.300 0.204 0.000 2.619 256 Y HA -0.055 4.496 4.550 0.000 0.000 0.308 256 Y C 0.042 175.879 175.900 -0.106 0.000 1.192 256 Y CA -0.060 58.054 58.100 0.023 0.000 1.319 256 Y CB -0.424 37.980 38.460 -0.094 0.000 1.030 256 Y HN 0.014 nan 8.280 nan 0.000 0.517 257 Y N -1.106 119.362 120.300 0.280 0.000 2.509 257 Y HA 0.569 5.119 4.550 0.000 0.000 0.341 257 Y C 0.332 176.429 175.900 0.329 0.000 1.038 257 Y CA -1.596 56.685 58.100 0.301 0.000 1.089 257 Y CB 1.781 40.400 38.460 0.265 0.000 1.241 257 Y HN -0.198 nan 8.280 nan 0.000 0.468 258 T N -1.678 113.165 114.554 0.482 0.000 2.916 258 T HA 0.475 4.825 4.350 0.000 0.000 0.305 258 T C -1.311 173.257 174.700 -0.220 0.000 1.119 258 T CA -0.818 61.360 62.100 0.130 0.000 1.008 258 T CB 1.148 69.992 68.868 -0.039 0.000 1.129 258 T HN 0.813 nan 8.240 nan 0.000 0.480 259 c N 3.450 121.641 118.600 -0.681 0.000 2.355 259 c HA 0.653 5.223 4.570 0.000 0.000 0.332 259 c C -0.551 173.028 174.090 -0.851 0.000 1.255 259 c CA -0.345 55.327 56.329 -1.096 0.000 1.792 259 c CB -0.494 41.223 42.510 -1.321 0.000 2.300 259 c HN 0.992 nan 8.230 nan 0.000 0.515 260 H N 4.210 123.047 119.070 -0.389 0.000 2.505 260 H HA 0.463 5.019 4.556 0.000 0.000 0.338 260 H C -0.822 174.309 175.328 -0.329 0.000 1.057 260 H CA -0.229 55.624 56.048 -0.324 0.000 1.202 260 H CB 1.816 31.472 29.762 -0.177 0.000 1.466 260 H HN 0.509 nan 8.280 nan 0.000 0.499 261 V N 5.584 125.305 119.914 -0.323 0.000 2.326 261 V HA 0.166 4.286 4.120 0.000 0.000 0.281 261 V C -0.836 175.086 176.094 -0.286 0.000 1.015 261 V CA -0.753 61.409 62.300 -0.231 0.000 0.823 261 V CB 0.155 31.875 31.823 -0.173 0.000 1.009 261 V HN 0.558 nan 8.190 nan 0.000 0.436 262 Y N 3.830 124.104 120.300 -0.044 0.000 2.331 262 Y HA 0.665 5.215 4.550 0.000 0.000 0.338 262 Y C 0.260 176.167 175.900 0.011 0.000 0.992 262 Y CA -0.426 57.661 58.100 -0.021 0.000 1.121 262 Y CB 1.040 39.478 38.460 -0.037 0.000 1.184 262 Y HN 0.677 nan 8.280 nan 0.000 0.469 263 H N 2.794 121.873 119.070 0.015 0.000 3.085 263 H HA 0.096 4.652 4.556 0.000 0.000 0.356 263 H C -0.180 175.139 175.328 -0.015 0.000 1.178 263 H CA -0.660 55.362 56.048 -0.043 0.000 1.214 263 H CB 1.986 31.683 29.762 -0.108 0.000 1.881 263 H HN 0.872 nan 8.280 nan 0.000 0.538 264 Q N 2.401 121.850 119.800 -0.585 0.000 2.591 264 Q HA 0.039 4.379 4.340 0.000 0.000 0.219 264 Q C 0.540 176.286 176.000 -0.422 0.000 0.981 264 Q CA 1.346 56.895 55.803 -0.423 0.000 0.945 264 Q CB 0.122 28.664 28.738 -0.327 0.000 0.985 264 Q HN 0.662 nan 8.270 nan 0.000 0.542 265 G N 0.442 108.928 108.800 -0.524 0.000 2.848 265 G HA2 0.197 4.157 3.960 0.000 0.000 0.213 265 G HA3 0.197 4.157 3.960 0.000 0.000 0.213 265 G C 0.265 175.169 174.900 0.006 0.000 1.101 265 G CA -0.440 44.584 45.100 -0.128 0.000 0.778 265 G HN 0.238 nan 8.290 nan 0.000 0.536 266 L N 2.773 123.999 121.223 0.006 0.000 2.270 266 L HA 0.260 4.600 4.340 0.000 0.000 0.286 266 L C -0.922 175.945 176.870 -0.004 0.000 1.059 266 L CA -1.653 53.203 54.840 0.027 0.000 0.839 266 L CB 1.568 43.651 42.059 0.041 0.000 1.221 266 L HN 0.002 nan 8.230 nan 0.000 0.431 267 P HA -0.170 nan 4.420 nan 0.000 0.216 267 P C 0.014 177.311 177.300 -0.005 0.000 1.153 267 P CA 1.362 64.458 63.100 -0.007 0.000 0.858 267 P CB 0.463 32.162 31.700 -0.002 0.000 0.789 268 E N -0.124 120.070 120.200 -0.010 0.000 2.222 268 E HA 0.420 4.770 4.350 0.000 0.000 0.267 268 E C -2.571 173.995 176.600 -0.057 0.000 0.884 268 E CA -2.790 53.597 56.400 -0.021 0.000 0.764 268 E CB 1.247 30.936 29.700 -0.019 0.000 1.169 268 E HN 0.055 nan 8.360 nan 0.000 0.413 269 P HA -0.011 nan 4.420 nan 0.000 0.268 269 P C -0.767 176.411 177.300 -0.204 0.000 1.208 269 P CA 0.160 63.093 63.100 -0.279 0.000 0.777 269 P CB 0.525 31.884 31.700 -0.569 0.000 0.875 270 L N 1.555 122.644 121.223 -0.224 0.000 2.357 270 L HA 0.409 4.749 4.340 0.000 0.000 0.273 270 L C 0.578 177.323 176.870 -0.208 0.000 1.080 270 L CA -0.035 54.709 54.840 -0.160 0.000 0.803 270 L CB 1.079 43.065 42.059 -0.122 0.000 1.174 270 L HN 0.288 nan 8.230 nan 0.000 0.443 271 T N 3.130 117.580 114.554 -0.174 0.000 2.812 271 T HA 0.648 4.998 4.350 0.000 0.000 0.282 271 T C -0.598 173.993 174.700 -0.182 0.000 0.990 271 T CA -0.361 61.592 62.100 -0.244 0.000 0.960 271 T CB 1.390 70.164 68.868 -0.156 0.000 0.948 271 T HN 0.110 nan 8.240 nan 0.000 0.438 272 L N 2.769 123.856 121.223 -0.227 0.000 2.256 272 L HA 0.885 5.225 4.340 0.000 0.000 0.261 272 L C -0.162 176.685 176.870 -0.038 0.000 1.022 272 L CA -0.853 53.921 54.840 -0.110 0.000 0.828 272 L CB 1.947 43.943 42.059 -0.105 0.000 1.374 272 L HN 0.472 nan 8.230 nan 0.000 0.436 273 R N -1.120 119.419 120.500 0.066 0.000 2.690 273 R HA 0.330 4.671 4.340 0.000 0.000 0.269 273 R C -1.742 174.682 176.300 0.208 0.000 1.037 273 R CA -0.617 55.585 56.100 0.170 0.000 0.877 273 R CB 0.903 31.267 30.300 0.106 0.000 1.255 273 R HN 0.518 nan 8.270 nan 0.000 0.467 274 W N 0.000 121.388 121.300 0.147 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.416 57.345 0.119 0.000 1.226 274 W CB 0.000 29.503 29.460 0.071 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535