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 3pyt_1_V DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAAE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.871 175.900 -0.048 0.000 1.272 3 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 3 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 4 R N 1.545 122.122 120.500 0.128 0.000 2.686 4 R HA 0.842 5.182 4.340 0.000 0.000 0.286 4 R C -2.152 174.154 176.300 0.010 0.000 0.969 4 R CA -0.775 55.340 56.100 0.025 0.000 0.898 4 R CB 2.061 32.355 30.300 -0.011 0.000 1.183 4 R HN 0.815 nan 8.270 nan 0.000 0.456 5 L N 2.967 124.168 121.223 -0.038 0.000 2.455 5 L HA 0.412 4.752 4.340 0.000 0.000 0.264 5 L C -1.211 175.603 176.870 -0.093 0.000 0.968 5 L CA -0.976 53.845 54.840 -0.032 0.000 0.827 5 L CB 2.133 44.195 42.059 0.004 0.000 1.317 5 L HN 0.511 nan 8.230 nan 0.000 0.407 6 K N 3.585 123.926 120.400 -0.099 0.000 2.315 6 K HA 0.476 4.796 4.320 0.000 0.000 0.291 6 K C -0.117 176.270 176.600 -0.356 0.000 1.074 6 K CA 0.176 56.314 56.287 -0.248 0.000 0.936 6 K CB 0.708 33.067 32.500 -0.235 0.000 1.049 6 K HN 0.580 nan 8.250 nan 0.000 0.471 7 A N 3.911 126.488 122.820 -0.405 0.000 2.280 7 A HA 0.575 4.895 4.320 0.000 0.000 0.268 7 A C -0.937 176.190 177.584 -0.761 0.000 1.111 7 A CA -0.034 51.783 52.037 -0.367 0.000 0.814 7 A CB 0.186 19.043 19.000 -0.238 0.000 1.093 7 A HN 0.689 nan 8.150 nan 0.000 0.498 8 Y N -2.821 117.258 120.300 -0.369 0.000 2.597 8 Y HA 0.476 5.026 4.550 0.000 0.000 0.340 8 Y C -0.972 174.867 175.900 -0.103 0.000 1.097 8 Y CA -0.567 57.277 58.100 -0.427 0.000 1.037 8 Y CB 1.171 39.101 38.460 -0.883 0.000 1.305 8 Y HN 0.574 nan 8.280 nan 0.000 0.463 9 Y N 1.573 121.994 120.300 0.202 0.000 2.307 9 Y HA 0.577 5.128 4.550 0.000 0.000 0.324 9 Y C 0.205 176.339 175.900 0.390 0.000 1.238 9 Y CA -1.334 56.909 58.100 0.239 0.000 1.280 9 Y CB 1.197 39.754 38.460 0.161 0.000 1.248 9 Y HN 0.384 nan 8.280 nan 0.000 0.508 10 R N 1.921 122.688 120.500 0.446 0.000 2.604 10 R HA 0.342 4.682 4.340 0.000 0.000 0.281 10 R C -0.671 175.712 176.300 0.138 0.000 1.020 10 R CA -0.262 56.013 56.100 0.291 0.000 0.899 10 R CB 2.160 32.639 30.300 0.299 0.000 1.205 10 R HN 0.807 nan 8.270 nan 0.000 0.450 11 E N 2.193 122.441 120.200 0.080 0.000 3.190 11 E HA 0.299 4.649 4.350 0.000 0.000 0.249 11 E C 1.155 177.764 176.600 0.016 0.000 1.067 11 E CA 0.817 57.240 56.400 0.038 0.000 0.919 11 E CB -0.388 29.331 29.700 0.033 0.000 3.128 11 E HN 0.624 nan 8.360 nan 0.000 0.585 12 G N 0.152 108.957 108.800 0.007 0.000 2.421 12 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 12 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 12 G C -0.134 174.753 174.900 -0.021 0.000 1.143 12 G CA 0.445 45.541 45.100 -0.006 0.000 0.784 12 G HN 0.295 nan 8.290 nan 0.000 0.541 13 E N 1.067 121.246 120.200 -0.035 0.000 2.829 13 E HA 0.063 4.413 4.350 0.000 0.000 0.264 13 E C 0.113 176.676 176.600 -0.062 0.000 0.922 13 E CA 0.510 56.870 56.400 -0.066 0.000 0.960 13 E CB 0.315 29.940 29.700 -0.125 0.000 0.918 13 E HN 0.361 nan 8.360 nan 0.000 0.497 14 K N 5.984 126.348 120.400 -0.060 0.000 2.361 14 K HA -0.004 4.316 4.320 0.000 0.000 0.283 14 K C -1.785 174.778 176.600 -0.060 0.000 1.078 14 K CA -0.921 55.334 56.287 -0.052 0.000 1.041 14 K CB 0.160 32.631 32.500 -0.047 0.000 0.932 14 K HN 0.312 nan 8.250 nan 0.000 0.462 15 P HA -0.311 nan 4.420 nan 0.000 0.218 15 P C 0.950 178.220 177.300 -0.051 0.000 1.152 15 P CA 1.545 64.618 63.100 -0.045 0.000 0.857 15 P CB 0.182 31.859 31.700 -0.038 0.000 0.787 16 S N -0.954 114.715 115.700 -0.050 0.000 2.377 16 S HA 0.027 4.497 4.470 0.000 0.000 0.223 16 S C 2.130 176.701 174.600 -0.049 0.000 1.030 16 S CA 0.850 59.021 58.200 -0.048 0.000 0.970 16 S CB -1.336 61.837 63.200 -0.044 0.000 0.830 16 S HN 0.127 nan 8.310 nan 0.000 0.473 17 A N 1.706 124.494 122.820 -0.053 0.000 1.969 17 A HA 0.126 4.446 4.320 0.000 0.000 0.218 17 A C 2.118 179.661 177.584 -0.069 0.000 1.169 17 A CA 1.025 53.029 52.037 -0.055 0.000 0.635 17 A CB -0.760 18.207 19.000 -0.055 0.000 0.810 17 A HN 0.388 nan 8.150 nan 0.000 0.445 18 L N -0.019 121.151 121.223 -0.090 0.000 1.970 18 L HA -0.199 4.141 4.340 0.000 0.000 0.212 18 L C 2.628 179.454 176.870 -0.073 0.000 1.071 18 L CA 2.225 56.994 54.840 -0.118 0.000 0.751 18 L CB -0.836 41.131 42.059 -0.153 0.000 0.889 18 L HN 0.379 nan 8.230 nan 0.000 0.432 19 R N -1.020 119.449 120.500 -0.052 0.000 2.139 19 R HA -0.154 4.186 4.340 0.000 0.000 0.243 19 R C 2.228 178.512 176.300 -0.026 0.000 1.145 19 R CA 1.135 57.216 56.100 -0.033 0.000 0.976 19 R CB -0.447 29.833 30.300 -0.034 0.000 0.866 19 R HN 0.381 nan 8.270 nan 0.000 0.449 20 R N 0.458 120.939 120.500 -0.032 0.000 2.096 20 R HA -0.054 4.286 4.340 0.000 0.000 0.235 20 R C 2.376 178.664 176.300 -0.021 0.000 1.127 20 R CA 1.278 57.364 56.100 -0.025 0.000 0.968 20 R CB -0.406 29.877 30.300 -0.028 0.000 0.861 20 R HN 0.240 nan 8.270 nan 0.000 0.440 21 A N 0.036 122.839 122.820 -0.029 0.000 1.858 21 A HA -0.025 4.295 4.320 0.000 0.000 0.216 21 A C 1.829 179.411 177.584 -0.003 0.000 1.190 21 A CA 2.039 54.062 52.037 -0.024 0.000 0.617 21 A CB -0.394 18.578 19.000 -0.046 0.000 0.827 21 A HN 0.507 nan 8.150 nan 0.000 0.443 22 G N -2.889 105.914 108.800 0.005 0.000 2.935 22 G HA2 -0.046 3.914 3.960 0.000 0.000 0.213 22 G HA3 -0.046 3.914 3.960 0.000 0.000 0.213 22 G C -0.088 174.844 174.900 0.054 0.000 0.984 22 G CA -0.063 45.053 45.100 0.027 0.000 0.790 22 G HN 0.233 nan 8.290 nan 0.000 0.538 23 K N 1.678 122.117 120.400 0.065 0.000 2.315 23 K HA 0.348 4.668 4.320 0.000 0.000 0.291 23 K C 0.201 176.868 176.600 0.112 0.000 1.074 23 K CA -0.564 55.819 56.287 0.160 0.000 0.936 23 K CB 1.594 34.265 32.500 0.285 0.000 1.049 23 K HN 0.452 nan 8.250 nan 0.000 0.471 24 L N 5.562 126.833 121.223 0.079 0.000 2.565 24 L HA 0.171 4.511 4.340 0.000 0.000 0.275 24 L C -2.427 174.463 176.870 0.032 0.000 1.137 24 L CA -0.980 53.850 54.840 -0.017 0.000 0.915 24 L CB -0.043 41.908 42.059 -0.180 0.000 1.232 24 L HN 0.298 nan 8.230 nan 0.000 0.473 25 P HA 0.476 nan 4.420 nan 0.000 0.271 25 P C -0.102 177.200 177.300 0.003 0.000 1.233 25 P CA -0.205 62.970 63.100 0.125 0.000 0.789 25 P CB 0.920 32.691 31.700 0.118 0.000 0.951 26 G N -1.478 107.307 108.800 -0.025 0.000 2.489 26 G HA2 0.532 4.492 3.960 0.000 0.000 0.305 26 G HA3 0.532 4.492 3.960 0.000 0.000 0.305 26 G C -2.075 172.744 174.900 -0.135 0.000 1.311 26 G CA -0.387 44.495 45.100 -0.363 0.000 0.813 26 G HN 0.454 nan 8.290 nan 0.000 0.480 27 V N 0.851 120.693 119.914 -0.120 0.000 2.817 27 V HA 0.585 4.705 4.120 0.000 0.000 0.303 27 V C -0.409 175.920 176.094 0.391 0.000 1.151 27 V CA -0.620 61.764 62.300 0.141 0.000 0.929 27 V CB 1.865 33.724 31.823 0.060 0.000 1.030 27 V HN 1.002 nan 8.190 nan 0.000 0.427 28 M N 5.920 125.779 119.600 0.431 0.000 2.268 28 M HA 0.874 5.354 4.480 0.000 0.000 0.344 28 M C -1.159 175.406 176.300 0.443 0.000 1.106 28 M CA -0.461 55.107 55.300 0.446 0.000 1.010 28 M CB 1.499 34.292 32.600 0.322 0.000 1.649 28 M HN 0.722 nan 8.290 nan 0.000 0.443 29 Y N 0.579 121.019 120.300 0.234 0.000 2.592 29 Y HA 0.804 5.354 4.550 0.000 0.000 0.334 29 Y C -1.637 174.465 175.900 0.337 0.000 1.136 29 Y CA -1.067 57.156 58.100 0.206 0.000 1.042 29 Y CB 1.413 39.947 38.460 0.124 0.000 1.325 29 Y HN 0.976 nan 8.280 nan 0.000 0.457 30 N N 0.999 119.896 118.700 0.329 0.000 3.322 30 N HA 0.153 4.893 4.740 0.000 0.000 0.233 30 N C -0.276 175.357 175.510 0.205 0.000 1.399 30 N CA -0.769 52.523 53.050 0.402 0.000 0.894 30 N CB 1.201 39.807 38.487 0.199 0.000 1.440 30 N HN 0.873 nan 8.380 nan 0.000 0.503 31 R N -0.216 120.343 120.500 0.098 0.000 2.265 31 R HA -0.232 4.108 4.340 0.000 0.000 0.268 31 R C 0.804 176.910 176.300 -0.322 0.000 1.178 31 R CA 2.402 58.390 56.100 -0.186 0.000 1.005 31 R CB -0.994 29.068 30.300 -0.397 0.000 0.891 31 R HN 0.644 nan 8.270 nan 0.000 0.472 32 H N -1.347 117.792 119.070 0.116 0.000 2.855 32 H HA 0.267 4.823 4.556 0.000 0.000 0.259 32 H C 0.179 175.565 175.328 0.097 0.000 0.972 32 H CA -0.299 55.802 56.048 0.088 0.000 1.213 32 H CB 0.418 30.217 29.762 0.061 0.000 1.451 32 H HN 0.081 nan 8.280 nan 0.000 0.484 33 L N 2.075 123.429 121.223 0.218 0.000 2.334 33 L HA 0.440 4.780 4.340 0.000 0.000 0.273 33 L C -0.568 176.432 176.870 0.216 0.000 1.013 33 L CA -0.489 54.465 54.840 0.190 0.000 0.816 33 L CB 1.898 44.063 42.059 0.177 0.000 1.278 33 L HN 0.035 nan 8.230 nan 0.000 0.431 34 N N 4.180 122.987 118.700 0.179 0.000 2.655 34 N HA 0.381 5.121 4.740 0.000 0.000 0.277 34 N C -1.881 173.703 175.510 0.122 0.000 1.177 34 N CA -0.472 52.693 53.050 0.191 0.000 0.882 34 N CB 1.331 39.903 38.487 0.142 0.000 1.481 34 N HN 0.624 nan 8.380 nan 0.000 0.547 35 R N 2.436 123.024 120.500 0.146 0.000 2.651 35 R HA 0.348 4.689 4.340 0.000 0.000 0.278 35 R C -0.607 175.766 176.300 0.121 0.000 1.010 35 R CA -0.557 55.588 56.100 0.076 0.000 0.896 35 R CB 1.718 32.032 30.300 0.023 0.000 1.211 35 R HN 0.505 nan 8.270 nan 0.000 0.456 36 K N 1.667 122.112 120.400 0.075 0.000 2.382 36 K HA 0.255 4.575 4.320 0.000 0.000 0.275 36 K C 0.429 177.171 176.600 0.238 0.000 1.009 36 K CA -0.123 56.244 56.287 0.132 0.000 0.970 36 K CB 0.856 33.413 32.500 0.094 0.000 0.934 36 K HN 0.442 nan 8.250 nan 0.000 0.479 37 V N 0.256 120.350 119.914 0.300 0.000 3.087 37 V HA 0.672 4.792 4.120 0.000 0.000 0.312 37 V C -2.137 174.253 176.094 0.493 0.000 1.482 37 V CA -0.908 61.633 62.300 0.402 0.000 1.015 37 V CB 1.638 33.673 31.823 0.354 0.000 1.055 37 V HN 0.894 nan 8.190 nan 0.000 0.478 38 Y N 0.193 120.648 120.300 0.259 0.000 2.105 38 Y HA 0.622 5.172 4.550 0.000 0.000 0.312 38 Y C -0.742 175.332 175.900 0.290 0.000 1.205 38 Y CA -0.470 57.754 58.100 0.206 0.000 1.583 38 Y CB -0.544 37.994 38.460 0.131 0.000 1.301 38 Y HN 1.554 nan 8.280 nan 0.000 0.376 39 V N 0.064 120.131 119.914 0.255 0.000 3.923 39 V HA 0.253 4.373 4.120 0.000 0.000 0.292 39 V C -0.075 176.183 176.094 0.272 0.000 1.070 39 V CA 0.713 63.179 62.300 0.277 0.000 1.103 39 V CB 1.267 33.355 31.823 0.441 0.000 1.175 39 V HN 0.909 nan 8.190 nan 0.000 0.471 40 D N -0.946 119.621 120.400 0.278 0.000 2.192 40 D HA 0.423 5.063 4.640 0.000 0.000 0.246 40 D C 0.733 177.164 176.300 0.217 0.000 1.042 40 D CA -0.439 53.696 54.000 0.225 0.000 0.847 40 D CB 1.571 42.492 40.800 0.201 0.000 1.186 40 D HN 0.594 nan 8.370 nan 0.000 0.461 41 L N 3.255 124.570 121.223 0.153 0.000 1.988 41 L HA -0.099 4.241 4.340 0.000 0.000 0.207 41 L C 2.408 179.377 176.870 0.164 0.000 1.071 41 L CA 0.880 55.801 54.840 0.135 0.000 0.744 41 L CB -0.355 41.742 42.059 0.064 0.000 0.893 41 L HN 0.494 nan 8.230 nan 0.000 0.433 42 V N -0.253 119.735 119.914 0.123 0.000 2.380 42 V HA -0.338 3.782 4.120 0.000 0.000 0.251 42 V C 2.196 178.366 176.094 0.127 0.000 1.063 42 V CA 2.241 64.606 62.300 0.108 0.000 1.055 42 V CB -0.242 31.630 31.823 0.080 0.000 0.657 42 V HN 0.540 nan 8.190 nan 0.000 0.455 43 E N -0.750 119.541 120.200 0.151 0.000 2.016 43 E HA -0.154 4.196 4.350 0.000 0.000 0.190 43 E C 2.027 178.733 176.600 0.176 0.000 0.985 43 E CA 1.394 57.881 56.400 0.145 0.000 0.802 43 E CB -0.374 29.418 29.700 0.153 0.000 0.762 43 E HN 0.691 nan 8.360 nan 0.000 0.448 44 F N 2.835 122.845 119.950 0.100 0.000 2.154 44 F HA -0.296 4.231 4.527 0.000 0.000 0.301 44 F C 1.950 177.826 175.800 0.128 0.000 1.087 44 F CA 1.700 59.773 58.000 0.123 0.000 1.274 44 F CB -0.119 38.942 39.000 0.101 0.000 1.009 44 F HN -0.004 nan 8.300 nan 0.000 0.485 45 D N 0.554 121.151 120.400 0.328 0.000 2.182 45 D HA -0.253 4.387 4.640 0.000 0.000 0.193 45 D C 2.183 178.546 176.300 0.104 0.000 0.999 45 D CA 2.042 56.179 54.000 0.228 0.000 0.850 45 D CB -0.237 40.659 40.800 0.160 0.000 0.994 45 D HN 0.312 nan 8.370 nan 0.000 0.450 46 K N 0.060 120.498 120.400 0.063 0.000 2.020 46 K HA -0.153 4.167 4.320 0.000 0.000 0.212 46 K C 2.298 178.853 176.600 -0.074 0.000 1.050 46 K CA 1.241 57.533 56.287 0.010 0.000 0.929 46 K CB -0.363 32.152 32.500 0.025 0.000 0.714 46 K HN 0.079 nan 8.250 nan 0.000 0.443 47 V N 0.933 120.784 119.914 -0.104 0.000 2.220 47 V HA -0.282 3.838 4.120 0.000 0.000 0.250 47 V C 2.051 177.930 176.094 -0.359 0.000 1.056 47 V CA 2.123 64.282 62.300 -0.235 0.000 1.016 47 V CB -0.515 31.175 31.823 -0.221 0.000 0.639 47 V HN 0.244 nan 8.190 nan 0.000 0.446 48 F N 0.071 119.724 119.950 -0.494 0.000 2.456 48 F HA 0.011 4.538 4.527 0.000 0.000 0.298 48 F C 2.509 178.181 175.800 -0.214 0.000 1.104 48 F CA 0.846 58.574 58.000 -0.453 0.000 1.435 48 F CB -0.197 38.402 39.000 -0.667 0.000 1.078 48 F HN -0.093 nan 8.300 nan 0.000 0.546 49 R N 0.611 121.112 120.500 0.001 0.000 2.122 49 R HA -0.238 4.102 4.340 0.000 0.000 0.236 49 R C 2.040 178.268 176.300 -0.121 0.000 1.129 49 R CA 2.353 58.450 56.100 -0.005 0.000 0.925 49 R CB -1.089 29.218 30.300 0.012 0.000 0.850 49 R HN 0.371 nan 8.270 nan 0.000 0.431 50 Q N -0.605 119.077 119.800 -0.197 0.000 2.137 50 Q HA 0.086 4.426 4.340 0.000 0.000 0.198 50 Q C 2.062 177.897 176.000 -0.275 0.000 0.960 50 Q CA 1.355 57.042 55.803 -0.193 0.000 0.847 50 Q CB -0.210 28.416 28.738 -0.186 0.000 0.915 50 Q HN 0.382 nan 8.270 nan 0.000 0.448 51 A N 0.940 123.414 122.820 -0.576 0.000 1.835 51 A HA -0.189 4.131 4.320 0.000 0.000 0.215 51 A C 1.552 178.809 177.584 -0.543 0.000 1.199 51 A CA 1.981 53.687 52.037 -0.551 0.000 0.615 51 A CB -1.012 17.616 19.000 -0.620 0.000 0.838 51 A HN 0.529 nan 8.150 nan 0.000 0.444 52 S N -0.580 114.357 115.700 -1.271 0.000 4.112 52 S HA -0.319 4.151 4.470 0.000 0.000 0.602 52 S C 0.407 174.471 174.600 -0.892 0.000 1.939 52 S CA 2.162 59.365 58.200 -1.662 0.000 4.230 52 S CB -1.781 60.968 63.200 -0.752 0.000 0.245 52 S HN 1.901 nan 8.310 nan 0.000 0.530 53 I N -1.349 118.852 120.570 -0.615 0.000 3.597 53 I HA 0.582 4.752 4.170 0.000 0.000 0.323 53 I C 0.718 176.584 176.117 -0.418 0.000 1.535 53 I CA -0.538 60.561 61.300 -0.335 0.000 1.028 53 I CB -0.102 37.790 38.000 -0.180 0.000 1.354 53 I HN 0.619 nan 8.210 nan 0.000 0.544 54 H N -0.009 118.919 119.070 -0.237 0.000 2.348 54 H HA 0.375 4.931 4.556 0.000 0.000 0.306 54 H C 0.183 175.368 175.328 -0.239 0.000 1.034 54 H CA 0.579 56.456 56.048 -0.284 0.000 1.395 54 H CB -0.231 29.221 29.762 -0.517 0.000 1.495 54 H HN 0.314 nan 8.280 nan 0.000 0.616 55 H N 1.607 120.800 119.070 0.205 0.000 2.629 55 H HA 0.194 4.750 4.556 0.000 0.000 0.357 55 H C 0.526 175.937 175.328 0.137 0.000 1.121 55 H CA -0.336 55.820 56.048 0.179 0.000 1.406 55 H CB 1.189 31.122 29.762 0.286 0.000 1.456 55 H HN -0.100 nan 8.280 nan 0.000 0.579 56 V N 2.793 122.837 119.914 0.217 0.000 3.185 56 V HA 0.026 4.146 4.120 0.000 0.000 0.305 56 V C 0.676 176.867 176.094 0.160 0.000 1.090 56 V CA -0.180 62.204 62.300 0.139 0.000 1.107 56 V CB 0.478 32.346 31.823 0.076 0.000 1.061 56 V HN 0.470 nan 8.190 nan 0.000 0.480 57 I N 1.695 122.324 120.570 0.099 0.000 2.447 57 I HA 0.337 4.507 4.170 0.000 0.000 0.287 57 I C -0.258 175.841 176.117 -0.029 0.000 1.023 57 I CA -0.017 61.319 61.300 0.061 0.000 1.083 57 I CB 1.875 39.901 38.000 0.043 0.000 1.245 57 I HN 0.286 nan 8.210 nan 0.000 0.434 58 V N 7.363 127.257 119.914 -0.032 0.000 2.530 58 V HA 0.329 4.449 4.120 0.000 0.000 0.282 58 V C 0.035 176.061 176.094 -0.114 0.000 1.048 58 V CA -0.343 61.913 62.300 -0.074 0.000 0.997 58 V CB 1.149 32.938 31.823 -0.057 0.000 0.987 58 V HN 0.422 nan 8.190 nan 0.000 0.477 59 L N 5.266 126.392 121.223 -0.162 0.000 2.325 59 L HA 0.516 4.856 4.340 0.000 0.000 0.281 59 L C -0.045 176.712 176.870 -0.188 0.000 1.004 59 L CA -0.488 54.225 54.840 -0.212 0.000 0.823 59 L CB 1.641 43.498 42.059 -0.336 0.000 1.236 59 L HN 0.530 nan 8.230 nan 0.000 0.415 60 E N 5.161 125.242 120.200 -0.199 0.000 2.167 60 E HA 0.407 4.757 4.350 0.000 0.000 0.284 60 E C -0.574 175.843 176.600 -0.305 0.000 1.016 60 E CA -0.336 55.937 56.400 -0.211 0.000 0.817 60 E CB 1.921 31.514 29.700 -0.178 0.000 1.080 60 E HN 0.442 nan 8.360 nan 0.000 0.397 61 L N 3.597 124.638 121.223 -0.302 0.000 2.416 61 L HA 0.278 4.618 4.340 0.000 0.000 0.262 61 L C -1.442 175.228 176.870 -0.333 0.000 1.093 61 L CA -2.084 52.505 54.840 -0.419 0.000 0.801 61 L CB 0.500 42.251 42.059 -0.514 0.000 1.191 61 L HN 0.194 nan 8.230 nan 0.000 0.459 62 P HA -0.067 nan 4.420 nan 0.000 0.239 62 P C 0.052 177.266 177.300 -0.143 0.000 1.184 62 P CA 0.708 63.696 63.100 -0.186 0.000 0.760 62 P CB 0.062 31.693 31.700 -0.115 0.000 0.884 63 D N -1.243 119.044 120.400 -0.189 0.000 2.349 63 D HA 0.082 4.722 4.640 0.000 0.000 0.224 63 D C 1.927 178.177 176.300 -0.084 0.000 1.029 63 D CA 0.864 54.801 54.000 -0.104 0.000 0.879 63 D CB -0.553 40.194 40.800 -0.088 0.000 0.906 63 D HN 0.098 nan 8.370 nan 0.000 0.528 64 G N 0.869 109.605 108.800 -0.108 0.000 2.382 64 G HA2 -0.391 3.569 3.960 0.000 0.000 0.259 64 G HA3 -0.391 3.569 3.960 0.000 0.000 0.259 64 G C 0.381 175.230 174.900 -0.085 0.000 1.009 64 G CA 0.244 45.291 45.100 -0.087 0.000 0.625 64 G HN 0.445 nan 8.290 nan 0.000 0.541 65 Q N 1.671 121.423 119.800 -0.081 0.000 2.242 65 Q HA 0.368 4.708 4.340 0.000 0.000 0.284 65 Q C 0.624 176.576 176.000 -0.081 0.000 1.130 65 Q CA 0.531 56.296 55.803 -0.063 0.000 0.940 65 Q CB 0.350 29.065 28.738 -0.039 0.000 1.146 65 Q HN 0.700 nan 8.270 nan 0.000 0.388 66 S N 2.969 118.628 115.700 -0.070 0.000 2.474 66 S HA 0.421 4.891 4.470 0.000 0.000 0.276 66 S C -0.375 174.185 174.600 -0.066 0.000 1.227 66 S CA -0.829 57.326 58.200 -0.076 0.000 1.050 66 S CB 0.619 63.781 63.200 -0.064 0.000 0.939 66 S HN 0.335 nan 8.310 nan 0.000 0.490 67 L N 4.426 125.601 121.223 -0.080 0.000 2.329 67 L HA 0.556 4.896 4.340 0.000 0.000 0.279 67 L C -2.202 174.624 176.870 -0.075 0.000 1.014 67 L CA -2.199 52.599 54.840 -0.069 0.000 0.814 67 L CB 1.524 43.544 42.059 -0.064 0.000 1.257 67 L HN 0.503 nan 8.230 nan 0.000 0.424 68 P HA 0.164 nan 4.420 nan 0.000 0.225 68 P C -0.666 176.595 177.300 -0.065 0.000 1.830 68 P CA -0.210 62.854 63.100 -0.060 0.000 1.051 68 P CB -0.106 31.558 31.700 -0.060 0.000 1.929 69 T N 0.567 115.088 114.554 -0.054 0.000 2.930 69 T HA 0.797 5.147 4.350 0.000 0.000 0.290 69 T C -0.189 174.545 174.700 0.057 0.000 1.052 69 T CA -0.836 61.254 62.100 -0.016 0.000 1.017 69 T CB 1.719 70.571 68.868 -0.027 0.000 1.137 69 T HN 0.204 nan 8.240 nan 0.000 0.511 70 L N -0.936 120.382 121.223 0.158 0.000 2.415 70 L HA 0.818 5.158 4.340 0.000 0.000 0.256 70 L C -0.973 176.116 176.870 0.366 0.000 1.010 70 L CA -1.614 53.365 54.840 0.233 0.000 0.826 70 L CB 1.790 43.942 42.059 0.156 0.000 1.405 70 L HN 0.446 nan 8.230 nan 0.000 0.410 71 V N 3.285 123.445 119.914 0.410 0.000 2.400 71 V HA 0.104 4.224 4.120 0.000 0.000 0.263 71 V C 1.507 177.744 176.094 0.238 0.000 1.026 71 V CA -0.021 62.518 62.300 0.399 0.000 1.077 71 V CB 0.222 32.403 31.823 0.596 0.000 1.054 71 V HN 0.746 nan 8.190 nan 0.000 0.477 72 R N 3.359 123.966 120.500 0.178 0.000 2.075 72 R HA -0.029 4.311 4.340 0.000 0.000 0.232 72 R C 0.790 177.137 176.300 0.079 0.000 1.126 72 R CA 1.186 57.357 56.100 0.118 0.000 0.963 72 R CB 0.008 30.340 30.300 0.054 0.000 0.858 72 R HN 0.945 nan 8.270 nan 0.000 0.435 73 Q N -2.085 117.749 119.800 0.058 0.000 2.545 73 Q HA 0.349 4.689 4.340 0.000 0.000 0.273 73 Q C -1.761 174.217 176.000 -0.036 0.000 0.975 73 Q CA -0.700 55.114 55.803 0.019 0.000 0.876 73 Q CB 1.544 30.294 28.738 0.019 0.000 1.472 73 Q HN -0.151 nan 8.270 nan 0.000 0.389 74 V N 2.436 122.313 119.914 -0.063 0.000 2.443 74 V HA 0.336 4.456 4.120 0.000 0.000 0.293 74 V C -1.059 174.982 176.094 -0.087 0.000 1.021 74 V CA -0.880 61.339 62.300 -0.134 0.000 0.848 74 V CB 1.803 33.462 31.823 -0.272 0.000 0.998 74 V HN 0.734 nan 8.190 nan 0.000 0.424 75 N N 5.046 123.714 118.700 -0.053 0.000 2.416 75 N HA 0.356 5.096 4.740 0.000 0.000 0.265 75 N C -0.570 174.892 175.510 -0.081 0.000 1.195 75 N CA -0.180 52.834 53.050 -0.059 0.000 0.943 75 N CB 0.522 38.969 38.487 -0.068 0.000 1.115 75 N HN 0.433 nan 8.380 nan 0.000 0.481 76 L N 1.021 122.201 121.223 -0.071 0.000 2.395 76 L HA 0.232 4.572 4.340 0.000 0.000 0.269 76 L C 0.815 177.649 176.870 -0.059 0.000 1.133 76 L CA -0.470 54.330 54.840 -0.067 0.000 0.812 76 L CB 0.372 42.403 42.059 -0.047 0.000 1.125 76 L HN 0.399 nan 8.230 nan 0.000 0.452 77 D N 2.175 122.541 120.400 -0.057 0.000 2.317 77 D HA 0.137 4.777 4.640 0.000 0.000 0.252 77 D C -0.153 176.124 176.300 -0.038 0.000 1.174 77 D CA -0.403 53.567 54.000 -0.050 0.000 0.866 77 D CB 0.656 41.427 40.800 -0.049 0.000 1.127 77 D HN 0.162 nan 8.370 nan 0.000 0.467 78 K N 2.733 123.112 120.400 -0.036 0.000 2.285 78 K HA 0.088 4.408 4.320 0.000 0.000 0.255 78 K C 0.246 176.831 176.600 -0.025 0.000 1.000 78 K CA -0.114 56.156 56.287 -0.028 0.000 0.887 78 K CB 0.073 32.556 32.500 -0.028 0.000 0.997 78 K HN 0.716 nan 8.250 nan 0.000 0.510 79 R N 1.230 121.718 120.500 -0.020 0.000 2.233 79 R HA -0.207 4.133 4.340 0.000 0.000 0.355 79 R C -1.137 175.154 176.300 -0.016 0.000 1.099 79 R CA 0.582 56.672 56.100 -0.017 0.000 0.867 79 R CB -0.824 29.465 30.300 -0.019 0.000 2.603 79 R HN 0.818 nan 8.270 nan 0.000 0.487 80 R N 1.568 122.060 120.500 -0.012 0.000 1.756 80 R HA -0.199 4.141 4.340 0.000 0.000 0.379 80 R C -0.333 175.961 176.300 -0.011 0.000 1.251 80 R CA 1.395 57.489 56.100 -0.009 0.000 1.119 80 R CB 0.004 30.299 30.300 -0.008 0.000 3.262 80 R HN 0.698 nan 8.270 nan 0.000 0.487 81 R N 3.554 124.049 120.500 -0.008 0.000 2.697 81 R HA 0.213 4.553 4.340 0.000 0.000 0.265 81 R C 0.311 176.605 176.300 -0.010 0.000 1.009 81 R CA -0.009 56.085 56.100 -0.009 0.000 1.099 81 R CB 0.589 30.889 30.300 -0.000 0.000 0.965 81 R HN 0.623 nan 8.270 nan 0.000 0.428 82 R N 1.307 121.794 120.500 -0.021 0.000 2.825 82 R HA 0.218 4.558 4.340 0.000 0.000 0.274 82 R C -3.032 173.233 176.300 -0.058 0.000 1.026 82 R CA -1.622 54.460 56.100 -0.029 0.000 0.867 82 R CB 2.324 32.607 30.300 -0.028 0.000 1.268 82 R HN 0.554 nan 8.270 nan 0.000 0.491 83 P HA 0.240 nan 4.420 nan 0.000 0.292 83 P C -0.533 176.685 177.300 -0.137 0.000 1.287 83 P CA -0.156 62.853 63.100 -0.150 0.000 0.800 83 P CB 1.476 33.021 31.700 -0.258 0.000 0.945 84 E N 1.398 121.527 120.200 -0.118 0.000 2.024 84 E HA -0.050 4.300 4.350 0.000 0.000 0.190 84 E C 0.584 177.157 176.600 -0.046 0.000 0.974 84 E CA 1.072 57.420 56.400 -0.088 0.000 0.810 84 E CB 0.013 29.657 29.700 -0.094 0.000 0.775 84 E HN 0.667 nan 8.360 nan 0.000 0.453 85 H N -1.302 117.644 119.070 -0.208 0.000 2.990 85 H HA 0.384 4.940 4.556 0.000 0.000 0.336 85 H C -1.559 173.583 175.328 -0.309 0.000 1.306 85 H CA -1.264 54.643 56.048 -0.235 0.000 1.118 85 H CB 0.665 30.339 29.762 -0.147 0.000 1.856 85 H HN -0.126 nan 8.280 nan 0.000 0.538 86 V N 1.417 120.908 119.914 -0.705 0.000 2.487 86 V HA 0.352 4.472 4.120 0.000 0.000 0.298 86 V C -0.538 175.087 176.094 -0.783 0.000 1.028 86 V CA -0.897 60.948 62.300 -0.758 0.000 0.860 86 V CB 1.285 32.492 31.823 -1.028 0.000 0.991 86 V HN 0.675 nan 8.190 nan 0.000 0.427 87 D N 3.708 123.860 120.400 -0.413 0.000 2.249 87 D HA 0.545 5.185 4.640 0.000 0.000 0.246 87 D C -0.876 175.375 176.300 -0.081 0.000 1.114 87 D CA 0.426 54.378 54.000 -0.079 0.000 0.854 87 D CB 1.030 41.943 40.800 0.188 0.000 1.132 87 D HN 0.510 nan 8.370 nan 0.000 0.461 88 F N 2.433 122.482 119.950 0.165 0.000 2.430 88 F HA 0.278 4.805 4.527 0.000 0.000 0.362 88 F C -0.247 175.540 175.800 -0.021 0.000 1.103 88 F CA -1.115 56.945 58.000 0.100 0.000 1.045 88 F CB 0.962 40.037 39.000 0.125 0.000 1.276 88 F HN 0.240 nan 8.300 nan 0.000 0.444 89 F N 4.946 124.872 119.950 -0.039 0.000 2.413 89 F HA 0.363 4.890 4.527 0.000 0.000 0.359 89 F C -0.008 175.742 175.800 -0.083 0.000 1.122 89 F CA -0.934 56.927 58.000 -0.232 0.000 1.160 89 F CB 0.665 39.561 39.000 -0.173 0.000 1.146 89 F HN -0.014 nan 8.300 nan 0.000 0.514 90 V N 7.940 127.865 119.914 0.018 0.000 2.446 90 V HA -0.031 4.089 4.120 0.000 0.000 0.276 90 V C 0.574 176.429 176.094 -0.398 0.000 1.030 90 V CA 0.030 62.258 62.300 -0.120 0.000 1.033 90 V CB 0.414 32.233 31.823 -0.007 0.000 0.993 90 V HN 0.618 nan 8.190 nan 0.000 0.477 91 L N 4.253 125.285 121.223 -0.318 0.000 2.456 91 L HA 0.334 4.674 4.340 0.000 0.000 0.257 91 L C 1.114 177.873 176.870 -0.186 0.000 1.162 91 L CA 0.202 54.844 54.840 -0.330 0.000 0.808 91 L CB 1.303 43.235 42.059 -0.211 0.000 1.136 91 L HN 0.733 nan 8.230 nan 0.000 0.466 92 S N -0.857 114.753 115.700 -0.149 0.000 3.526 92 S HA 0.084 4.554 4.470 0.000 0.000 0.222 92 S C 0.173 174.742 174.600 -0.052 0.000 1.001 92 S CA 0.312 58.471 58.200 -0.069 0.000 0.831 92 S CB 0.664 63.850 63.200 -0.022 0.000 0.941 92 S HN 0.955 nan 8.310 nan 0.000 0.585 93 D N 0.129 120.500 120.400 -0.048 0.000 1.729 93 D HA -0.095 4.545 4.640 0.000 0.000 0.797 93 D C -0.194 176.091 176.300 -0.025 0.000 0.500 93 D CA 0.095 54.075 54.000 -0.033 0.000 1.326 93 D CB -0.876 39.911 40.800 -0.022 0.000 1.139 93 D HN 0.378 nan 8.370 nan 0.000 0.378 94 E N 3.490 123.679 120.200 -0.019 0.000 2.422 94 E HA 0.232 4.582 4.350 0.000 0.000 0.260 94 E C -2.121 174.471 176.600 -0.013 0.000 1.108 94 E CA -1.101 55.295 56.400 -0.007 0.000 0.943 94 E CB -0.660 29.045 29.700 0.008 0.000 0.961 94 E HN 0.152 nan 8.360 nan 0.000 0.443 95 P HA 0.036 nan 4.420 nan 0.000 0.267 95 P C -0.479 176.829 177.300 0.013 0.000 1.200 95 P CA -0.139 62.964 63.100 0.004 0.000 0.772 95 P CB 0.879 32.585 31.700 0.010 0.000 0.855 96 V N 2.092 122.018 119.914 0.019 0.000 2.888 96 V HA 0.245 4.365 4.120 0.000 0.000 0.309 96 V C -0.634 175.504 176.094 0.072 0.000 1.114 96 V CA -0.787 61.544 62.300 0.051 0.000 0.940 96 V CB 2.321 34.145 31.823 0.003 0.000 1.021 96 V HN 0.420 nan 8.190 nan 0.000 0.426 97 E N 5.591 125.856 120.200 0.108 0.000 2.373 97 E HA 0.769 5.119 4.350 0.000 0.000 0.263 97 E C -0.321 176.356 176.600 0.129 0.000 1.073 97 E CA 0.008 56.462 56.400 0.090 0.000 0.894 97 E CB 1.266 31.013 29.700 0.079 0.000 1.008 97 E HN 0.767 nan 8.360 nan 0.000 0.420 98 M N -0.839 118.823 119.600 0.103 0.000 2.624 98 M HA 0.319 4.799 4.480 0.000 0.000 0.286 98 M C -1.813 174.592 176.300 0.175 0.000 1.095 98 M CA -0.716 54.694 55.300 0.183 0.000 0.865 98 M CB 0.890 33.593 32.600 0.171 0.000 1.762 98 M HN 0.341 nan 8.290 nan 0.000 0.527 99 Y N 2.295 122.659 120.300 0.107 0.000 2.584 99 Y HA 0.487 5.037 4.550 0.000 0.000 0.351 99 Y C 0.585 176.635 175.900 0.250 0.000 1.030 99 Y CA -0.680 57.511 58.100 0.151 0.000 1.332 99 Y CB 0.566 39.116 38.460 0.150 0.000 1.148 99 Y HN 0.567 nan 8.280 nan 0.000 0.528 100 V N 3.372 123.446 119.914 0.267 0.000 2.617 100 V HA 0.561 4.681 4.120 0.000 0.000 0.298 100 V C -2.550 173.600 176.094 0.093 0.000 1.048 100 V CA -2.946 59.472 62.300 0.196 0.000 0.964 100 V CB 1.407 33.285 31.823 0.091 0.000 1.004 100 V HN 0.393 nan 8.190 nan 0.000 0.466 101 P HA 0.346 nan 4.420 nan 0.000 0.286 101 P C -0.839 176.467 177.300 0.010 0.000 1.278 101 P CA -0.202 62.770 63.100 -0.213 0.000 0.785 101 P CB 0.265 31.766 31.700 -0.332 0.000 1.269 102 L N -0.899 120.348 121.223 0.041 0.000 2.588 102 L HA 0.355 4.695 4.340 0.000 0.000 0.263 102 L C -0.341 176.555 176.870 0.043 0.000 0.935 102 L CA -0.488 54.365 54.840 0.021 0.000 0.891 102 L CB 2.088 44.168 42.059 0.036 0.000 1.318 102 L HN 0.199 nan 8.230 nan 0.000 0.409 103 R N 3.055 123.543 120.500 -0.020 0.000 2.246 103 R HA 0.451 4.791 4.340 0.000 0.000 0.332 103 R C -1.238 175.031 176.300 -0.052 0.000 0.974 103 R CA -0.547 55.540 56.100 -0.022 0.000 0.837 103 R CB 1.322 31.509 30.300 -0.190 0.000 1.145 103 R HN 0.321 nan 8.270 nan 0.000 0.467 104 F N 2.575 122.527 119.950 0.003 0.000 2.413 104 F HA 0.186 4.713 4.527 0.000 0.000 0.359 104 F C 0.640 176.444 175.800 0.008 0.000 1.122 104 F CA -0.475 57.535 58.000 0.016 0.000 1.160 104 F CB 1.231 40.239 39.000 0.013 0.000 1.146 104 F HN 0.077 nan 8.300 nan 0.000 0.514 105 V N 4.274 124.258 119.914 0.117 0.000 2.555 105 V HA 0.928 5.048 4.120 0.000 0.000 0.302 105 V C -0.137 176.000 176.094 0.072 0.000 1.038 105 V CA 0.001 62.348 62.300 0.079 0.000 0.887 105 V CB 1.116 32.970 31.823 0.053 0.000 0.991 105 V HN 1.002 nan 8.190 nan 0.000 0.434 106 G N 3.867 112.703 108.800 0.060 0.000 2.712 106 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 106 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 106 G C -0.342 174.589 174.900 0.052 0.000 1.181 106 G CA -0.311 44.818 45.100 0.049 0.000 0.762 106 G HN 1.915 nan 8.290 nan 0.000 0.641 107 T N 1.130 115.707 114.554 0.037 0.000 2.733 107 T HA 0.698 5.048 4.350 0.000 0.000 0.294 107 T C -1.961 172.757 174.700 0.030 0.000 0.956 107 T CA -1.444 60.675 62.100 0.031 0.000 0.987 107 T CB 1.926 70.807 68.868 0.021 0.000 0.920 107 T HN 0.455 nan 8.240 nan 0.000 0.470 108 P HA 0.343 nan 4.420 nan 0.000 0.274 108 P C 0.963 178.276 177.300 0.021 0.000 1.256 108 P CA -0.606 62.512 63.100 0.030 0.000 0.795 108 P CB 0.345 32.065 31.700 0.033 0.000 1.038 109 A N 1.292 124.124 122.820 0.020 0.000 1.940 109 A HA -0.099 4.221 4.320 0.000 0.000 0.219 109 A C 2.214 179.805 177.584 0.012 0.000 1.176 109 A CA 2.262 54.308 52.037 0.015 0.000 0.631 109 A CB -1.897 17.112 19.000 0.015 0.000 0.814 109 A HN 0.633 nan 8.150 nan 0.000 0.446 110 G N -0.109 108.699 108.800 0.012 0.000 2.639 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 110 G C 1.459 176.362 174.900 0.005 0.000 1.267 110 G CA 1.711 46.816 45.100 0.008 0.000 0.801 110 G HN 0.460 nan 8.290 nan 0.000 0.592 111 V N 1.019 120.936 119.914 0.005 0.000 2.636 111 V HA -0.272 3.848 4.120 0.000 0.000 0.258 111 V C 2.877 178.973 176.094 0.003 0.000 1.092 111 V CA 2.267 64.568 62.300 0.002 0.000 1.110 111 V CB -0.688 31.136 31.823 0.002 0.000 0.685 111 V HN 0.336 nan 8.190 nan 0.000 0.481 112 R N 0.664 121.167 120.500 0.006 0.000 2.055 112 R HA 0.069 4.409 4.340 0.000 0.000 0.228 112 R C 1.986 178.289 176.300 0.004 0.000 1.143 112 R CA 1.347 57.450 56.100 0.006 0.000 0.945 112 R CB -0.553 29.752 30.300 0.008 0.000 0.841 112 R HN 0.474 nan 8.270 nan 0.000 0.429 113 A N 1.356 124.178 122.820 0.004 0.000 2.233 113 A HA 0.293 4.613 4.320 0.000 0.000 0.230 113 A C 0.335 177.920 177.584 0.002 0.000 1.347 113 A CA 0.576 52.615 52.037 0.004 0.000 1.087 113 A CB -1.071 17.932 19.000 0.004 0.000 0.871 113 A HN 0.510 nan 8.150 nan 0.000 0.519 114 G N -1.908 106.893 108.800 0.001 0.000 3.000 114 G HA2 0.439 4.399 3.960 0.000 0.000 0.686 114 G HA3 0.439 4.399 3.960 0.000 0.000 0.686 114 G C 0.335 175.234 174.900 -0.002 0.000 1.114 114 G CA -0.215 44.885 45.100 -0.001 0.000 0.902 114 G HN 2.339 nan 8.290 nan 0.000 0.564 115 G N -1.175 107.622 108.800 -0.004 0.000 2.324 115 G HA2 0.649 4.609 3.960 0.000 0.000 0.293 115 G HA3 0.649 4.609 3.960 0.000 0.000 0.293 115 G C -1.434 173.460 174.900 -0.011 0.000 1.297 115 G CA 0.346 45.442 45.100 -0.006 0.000 0.853 115 G HN 1.866 nan 8.290 nan 0.000 0.535 116 V N 0.412 120.317 119.914 -0.015 0.000 2.686 116 V HA 0.482 4.602 4.120 0.000 0.000 0.306 116 V C -0.136 175.937 176.094 -0.035 0.000 1.065 116 V CA -0.673 61.613 62.300 -0.024 0.000 0.894 116 V CB 1.678 33.486 31.823 -0.026 0.000 1.004 116 V HN 1.194 nan 8.190 nan 0.000 0.424 117 L N 5.531 126.727 121.223 -0.045 0.000 2.774 117 L HA 0.183 4.523 4.340 0.000 0.000 0.284 117 L C 0.241 177.050 176.870 -0.102 0.000 1.149 117 L CA 1.147 55.942 54.840 -0.075 0.000 1.069 117 L CB -0.230 41.779 42.059 -0.083 0.000 1.407 117 L HN 0.627 nan 8.230 nan 0.000 0.460 118 Q N 4.629 124.370 119.800 -0.098 0.000 2.274 118 Q HA 0.250 4.590 4.340 0.000 0.000 0.256 118 Q C -0.534 175.361 176.000 -0.174 0.000 0.927 118 Q CA -0.063 55.675 55.803 -0.109 0.000 0.939 118 Q CB 1.327 30.024 28.738 -0.069 0.000 1.201 118 Q HN 0.803 nan 8.270 nan 0.000 0.426 119 E N 3.591 123.664 120.200 -0.212 0.000 3.108 119 E HA 0.144 4.494 4.350 0.000 0.000 0.228 119 E C 0.569 177.066 176.600 -0.171 0.000 1.176 119 E CA -0.425 55.768 56.400 -0.345 0.000 0.881 119 E CB 0.344 29.720 29.700 -0.540 0.000 1.354 119 E HN 0.349 nan 8.360 nan 0.000 0.400 120 I N 0.722 121.253 120.570 -0.064 0.000 2.113 120 I HA -0.238 3.932 4.170 0.000 0.000 0.242 120 I C 0.548 176.605 176.117 -0.100 0.000 1.064 120 I CA 1.526 62.807 61.300 -0.030 0.000 1.320 120 I CB -1.381 36.674 38.000 0.091 0.000 1.028 120 I HN 0.522 nan 8.210 nan 0.000 0.406 121 H N -0.080 119.046 119.070 0.094 0.000 2.638 121 H HA 0.402 4.958 4.556 0.000 0.000 0.317 121 H C 0.692 176.149 175.328 0.215 0.000 1.006 121 H CA -0.318 55.825 56.048 0.158 0.000 1.222 121 H CB 0.806 30.679 29.762 0.185 0.000 1.419 121 H HN -0.033 nan 8.280 nan 0.000 0.489 122 R N 1.813 122.451 120.500 0.229 0.000 2.328 122 R HA 0.061 4.401 4.340 0.000 0.000 0.200 122 R C -0.468 176.000 176.300 0.280 0.000 0.983 122 R CA 0.421 56.660 56.100 0.232 0.000 1.062 122 R CB -0.165 30.206 30.300 0.118 0.000 0.956 122 R HN 0.749 nan 8.270 nan 0.000 0.479 123 D N -0.819 119.786 120.400 0.341 0.000 2.808 123 D HA 0.209 4.849 4.640 0.000 0.000 0.294 123 D C -0.720 175.783 176.300 0.339 0.000 1.278 123 D CA -0.846 53.340 54.000 0.310 0.000 0.756 123 D CB 0.595 41.627 40.800 0.386 0.000 1.271 123 D HN -0.005 nan 8.370 nan 0.000 0.425 124 I N -2.876 117.826 120.570 0.220 0.000 2.913 124 I HA 0.552 4.722 4.170 0.000 0.000 0.302 124 I C -1.399 174.649 176.117 -0.116 0.000 1.246 124 I CA -1.413 59.908 61.300 0.036 0.000 1.010 124 I CB 2.272 40.241 38.000 -0.051 0.000 1.259 124 I HN 0.493 nan 8.210 nan 0.000 0.434 125 L N 5.557 126.552 121.223 -0.379 0.000 2.265 125 L HA 0.713 5.053 4.340 0.000 0.000 0.288 125 L C -0.674 176.072 176.870 -0.207 0.000 1.058 125 L CA -0.621 53.930 54.840 -0.480 0.000 0.809 125 L CB 1.227 42.816 42.059 -0.783 0.000 1.179 125 L HN 0.644 nan 8.230 nan 0.000 0.429 126 V N 1.741 121.591 119.914 -0.107 0.000 2.841 126 V HA 0.475 4.595 4.120 0.000 0.000 0.310 126 V C -0.561 175.521 176.094 -0.020 0.000 1.090 126 V CA -1.142 61.125 62.300 -0.055 0.000 0.930 126 V CB 1.702 33.504 31.823 -0.035 0.000 1.014 126 V HN 0.719 nan 8.190 nan 0.000 0.425 127 K N 2.154 122.546 120.400 -0.015 0.000 2.339 127 K HA 0.700 5.020 4.320 0.000 0.000 0.286 127 K C -0.994 175.608 176.600 0.004 0.000 1.050 127 K CA -0.101 56.189 56.287 0.004 0.000 0.956 127 K CB 1.296 33.798 32.500 0.003 0.000 0.990 127 K HN 0.887 nan 8.250 nan 0.000 0.475 128 V N 2.221 122.142 119.914 0.013 0.000 3.167 128 V HA 0.232 4.352 4.120 0.000 0.000 0.293 128 V C -1.202 174.895 176.094 0.005 0.000 1.379 128 V CA -0.680 61.624 62.300 0.006 0.000 1.019 128 V CB 2.320 34.147 31.823 0.007 0.000 1.115 128 V HN 0.853 nan 8.190 nan 0.000 0.442 129 S N 4.397 120.095 115.700 -0.003 0.000 2.601 129 S HA 0.524 4.994 4.470 0.000 0.000 0.271 129 S C -1.762 172.831 174.600 -0.011 0.000 1.305 129 S CA -0.948 57.246 58.200 -0.010 0.000 1.022 129 S CB 1.630 64.823 63.200 -0.012 0.000 0.940 129 S HN 0.742 nan 8.310 nan 0.000 0.525 130 P HA -0.065 nan 4.420 nan 0.000 0.218 130 P C 1.000 178.293 177.300 -0.012 0.000 1.146 130 P CA 0.990 64.079 63.100 -0.018 0.000 0.813 130 P CB 0.141 31.821 31.700 -0.034 0.000 0.778 131 R N -0.553 119.938 120.500 -0.016 0.000 2.091 131 R HA -0.051 4.289 4.340 0.000 0.000 0.238 131 R C 0.883 177.175 176.300 -0.013 0.000 1.136 131 R CA 0.942 57.032 56.100 -0.016 0.000 0.959 131 R CB -1.278 29.011 30.300 -0.019 0.000 0.856 131 R HN 0.260 nan 8.270 nan 0.000 0.437 132 N N 1.692 120.385 118.700 -0.011 0.000 2.605 132 N HA 0.063 4.803 4.740 0.000 0.000 0.258 132 N C -0.550 174.963 175.510 0.006 0.000 1.156 132 N CA 0.258 53.301 53.050 -0.010 0.000 1.008 132 N CB 0.477 38.954 38.487 -0.016 0.000 1.354 132 N HN 0.216 nan 8.380 nan 0.000 0.509 133 I N 2.086 122.665 120.570 0.016 0.000 2.373 133 I HA 0.183 4.353 4.170 0.000 0.000 0.287 133 I C -1.959 174.190 176.117 0.053 0.000 1.124 133 I CA -1.658 59.672 61.300 0.051 0.000 1.273 133 I CB -0.212 37.830 38.000 0.070 0.000 1.578 133 I HN -0.085 nan 8.210 nan 0.000 0.572 134 P HA -0.003 nan 4.420 nan 0.000 0.257 134 P C 0.690 178.001 177.300 0.018 0.000 1.269 134 P CA 0.229 63.313 63.100 -0.027 0.000 1.122 134 P CB 0.130 31.800 31.700 -0.051 0.000 1.285 135 E N 1.926 122.161 120.200 0.057 0.000 2.401 135 E HA -0.170 4.180 4.350 0.000 0.000 0.204 135 E C 0.499 177.361 176.600 0.436 0.000 1.036 135 E CA 1.153 57.703 56.400 0.249 0.000 0.856 135 E CB -0.415 29.425 29.700 0.233 0.000 0.770 135 E HN 0.606 nan 8.360 nan 0.000 0.527 136 F N -3.489 116.470 119.950 0.015 0.000 3.410 136 F HA 0.422 4.949 4.527 0.000 0.000 0.328 136 F C -1.612 174.163 175.800 -0.041 0.000 1.099 136 F CA -1.436 56.547 58.000 -0.028 0.000 0.841 136 F CB 0.665 39.644 39.000 -0.034 0.000 1.527 136 F HN -0.370 nan 8.300 nan 0.000 0.478 137 I N 1.001 121.652 120.570 0.135 0.000 2.785 137 I HA 0.434 4.604 4.170 0.000 0.000 0.302 137 I C -0.606 175.560 176.117 0.082 0.000 1.069 137 I CA -0.817 60.479 61.300 -0.007 0.000 1.045 137 I CB 2.033 40.010 38.000 -0.038 0.000 1.236 137 I HN 0.604 nan 8.210 nan 0.000 0.429 138 E N 2.624 122.817 120.200 -0.010 0.000 2.283 138 E HA 0.695 5.045 4.350 0.000 0.000 0.267 138 E C -1.328 175.202 176.600 -0.117 0.000 1.045 138 E CA -0.752 55.649 56.400 0.001 0.000 0.884 138 E CB 2.104 31.809 29.700 0.008 0.000 1.106 138 E HN 0.253 nan 8.360 nan 0.000 0.408 139 V N 2.338 122.153 119.914 -0.165 0.000 2.524 139 V HA 0.026 4.146 4.120 0.000 0.000 0.297 139 V C -0.813 175.228 176.094 -0.089 0.000 1.035 139 V CA -0.894 61.268 62.300 -0.231 0.000 0.867 139 V CB 1.505 32.951 31.823 -0.629 0.000 1.004 139 V HN 0.696 nan 8.190 nan 0.000 0.426 140 D N 2.657 123.033 120.400 -0.039 0.000 2.490 140 D HA -0.040 4.600 4.640 0.000 0.000 0.255 140 D C 0.695 177.016 176.300 0.034 0.000 1.248 140 D CA 0.034 54.036 54.000 0.003 0.000 0.887 140 D CB -0.000 40.802 40.800 0.003 0.000 0.978 140 D HN 0.317 nan 8.370 nan 0.000 0.491 141 V N 0.188 120.140 119.914 0.063 0.000 2.442 141 V HA 0.080 4.200 4.120 0.000 0.000 0.272 141 V C 0.359 176.504 176.094 0.084 0.000 0.989 141 V CA 0.955 63.323 62.300 0.114 0.000 1.123 141 V CB 0.031 31.998 31.823 0.240 0.000 1.008 141 V HN 0.365 nan 8.190 nan 0.000 0.469 142 S N 3.731 119.468 115.700 0.061 0.000 2.138 142 S HA 0.149 4.619 4.470 0.000 0.000 0.214 142 S C 1.389 176.011 174.600 0.036 0.000 0.829 142 S CA 0.214 58.441 58.200 0.045 0.000 1.385 142 S CB -0.125 63.097 63.200 0.037 0.000 0.905 142 S HN 0.857 nan 8.310 nan 0.000 0.374 143 G N 1.851 110.673 108.800 0.036 0.000 2.920 143 G HA2 0.241 4.201 3.960 0.000 0.000 0.208 143 G HA3 0.241 4.201 3.960 0.000 0.000 0.208 143 G C 0.383 175.302 174.900 0.032 0.000 1.159 143 G CA 0.163 45.281 45.100 0.031 0.000 0.784 143 G HN 0.239 nan 8.290 nan 0.000 0.535 144 L N 0.549 121.795 121.223 0.039 0.000 2.461 144 L HA 0.420 4.760 4.340 0.000 0.000 0.272 144 L C 0.018 176.903 176.870 0.026 0.000 1.197 144 L CA 0.367 55.229 54.840 0.037 0.000 0.836 144 L CB 1.126 43.213 42.059 0.047 0.000 1.105 144 L HN 0.163 nan 8.230 nan 0.000 0.477 145 E N 1.197 121.410 120.200 0.021 0.000 2.343 145 E HA 0.386 4.736 4.350 0.000 0.000 0.270 145 E C -0.517 176.089 176.600 0.010 0.000 0.895 145 E CA -0.730 55.680 56.400 0.015 0.000 0.767 145 E CB 1.769 31.479 29.700 0.016 0.000 1.248 145 E HN 0.408 nan 8.360 nan 0.000 0.440 146 I N 2.133 122.707 120.570 0.007 0.000 2.691 146 I HA 0.349 4.519 4.170 0.000 0.000 0.288 146 I C 0.787 176.906 176.117 0.005 0.000 1.143 146 I CA 0.792 62.094 61.300 0.003 0.000 1.364 146 I CB -0.685 37.315 38.000 0.001 0.000 1.435 146 I HN 0.746 nan 8.210 nan 0.000 0.551 147 G N 4.009 112.811 108.800 0.004 0.000 2.551 147 G HA2 -0.154 3.806 3.960 0.000 0.000 0.186 147 G HA3 -0.154 3.806 3.960 0.000 0.000 0.186 147 G C -0.366 174.540 174.900 0.010 0.000 1.002 147 G CA -0.465 44.639 45.100 0.007 0.000 0.723 147 G HN 0.581 nan 8.290 nan 0.000 0.481 148 D N 0.375 120.780 120.400 0.009 0.000 2.299 148 D HA 0.787 5.427 4.640 0.000 0.000 0.243 148 D C -0.355 175.943 176.300 -0.004 0.000 0.982 148 D CA -0.092 53.916 54.000 0.013 0.000 0.924 148 D CB 1.815 42.629 40.800 0.024 0.000 1.238 148 D HN 0.144 nan 8.370 nan 0.000 0.484 149 S N 0.352 116.040 115.700 -0.020 0.000 2.603 149 S HA 0.337 4.807 4.470 0.000 0.000 0.274 149 S C -1.096 173.435 174.600 -0.115 0.000 1.168 149 S CA -0.784 57.370 58.200 -0.077 0.000 0.963 149 S CB 0.968 64.080 63.200 -0.147 0.000 1.078 149 S HN 0.478 nan 8.310 nan 0.000 0.477 150 L N 3.952 125.150 121.223 -0.043 0.000 2.290 150 L HA 0.580 4.920 4.340 0.000 0.000 0.284 150 L C 0.001 176.849 176.870 -0.037 0.000 1.078 150 L CA 0.163 55.013 54.840 0.015 0.000 0.815 150 L CB 0.249 42.356 42.059 0.081 0.000 1.162 150 L HN 0.746 nan 8.230 nan 0.000 0.435 151 H N 3.147 122.247 119.070 0.050 0.000 2.309 151 H HA 0.454 5.010 4.556 0.000 0.000 0.280 151 H C 0.953 176.293 175.328 0.020 0.000 1.641 151 H CA 0.300 56.371 56.048 0.039 0.000 1.505 151 H CB 0.416 30.192 29.762 0.024 0.000 1.731 151 H HN 0.747 nan 8.280 nan 0.000 0.748 152 A N -0.194 122.724 122.820 0.164 0.000 1.956 152 A HA -0.029 4.291 4.320 0.000 0.000 0.212 152 A C 1.836 179.437 177.584 0.029 0.000 1.188 152 A CA 0.755 52.819 52.037 0.045 0.000 0.675 152 A CB -0.791 18.208 19.000 -0.002 0.000 0.845 152 A HN 0.589 nan 8.150 nan 0.000 0.455 153 S N 0.225 115.948 115.700 0.038 0.000 2.795 153 S HA -0.004 4.466 4.470 0.000 0.000 0.236 153 S C -0.404 174.203 174.600 0.012 0.000 0.973 153 S CA 0.850 59.053 58.200 0.006 0.000 0.982 153 S CB -0.397 62.791 63.200 -0.019 0.000 0.786 153 S HN 0.416 nan 8.310 nan 0.000 0.538 154 D N 0.785 121.200 120.400 0.026 0.000 2.740 154 D HA 0.362 5.002 4.640 0.000 0.000 0.301 154 D C -0.496 175.803 176.300 -0.001 0.000 1.408 154 D CA -0.198 53.815 54.000 0.022 0.000 0.808 154 D CB 0.282 41.115 40.800 0.056 0.000 1.128 154 D HN 0.364 nan 8.370 nan 0.000 0.465 155 L N 0.634 121.847 121.223 -0.017 0.000 2.325 155 L HA 0.341 4.681 4.340 0.000 0.000 0.279 155 L C 0.816 177.660 176.870 -0.043 0.000 1.054 155 L CA -0.818 53.998 54.840 -0.040 0.000 0.804 155 L CB 1.829 43.859 42.059 -0.049 0.000 1.200 155 L HN -0.254 nan 8.230 nan 0.000 0.436 156 K N 3.836 124.203 120.400 -0.054 0.000 2.054 156 K HA 0.227 4.547 4.320 0.000 0.000 0.242 156 K C -0.965 175.600 176.600 -0.059 0.000 1.157 156 K CA -0.364 55.891 56.287 -0.053 0.000 1.079 156 K CB -0.257 32.209 32.500 -0.056 0.000 1.331 156 K HN 0.397 nan 8.250 nan 0.000 0.317 157 L N 6.788 127.981 121.223 -0.050 0.000 2.315 157 L HA 0.255 4.595 4.340 0.000 0.000 0.283 157 L C -1.560 175.278 176.870 -0.054 0.000 1.089 157 L CA -1.621 53.188 54.840 -0.051 0.000 0.833 157 L CB 0.212 42.247 42.059 -0.041 0.000 1.170 157 L HN 0.539 nan 8.230 nan 0.000 0.442 158 P HA 0.153 nan 4.420 nan 0.000 0.271 158 P C -2.564 174.706 177.300 -0.050 0.000 1.233 158 P CA -1.176 61.884 63.100 -0.067 0.000 0.789 158 P CB -0.391 31.259 31.700 -0.083 0.000 0.951 159 P HA 0.083 nan 4.420 nan 0.000 0.265 159 P C 1.055 178.335 177.300 -0.032 0.000 1.193 159 P CA 1.249 64.327 63.100 -0.037 0.000 0.765 159 P CB -0.148 31.530 31.700 -0.036 0.000 0.823 160 G N 1.190 109.974 108.800 -0.027 0.000 2.184 160 G HA2 -0.230 3.730 3.960 0.000 0.000 0.264 160 G HA3 -0.230 3.730 3.960 0.000 0.000 0.264 160 G C 0.135 175.023 174.900 -0.021 0.000 0.975 160 G CA -0.039 45.048 45.100 -0.022 0.000 0.642 160 G HN 0.615 nan 8.290 nan 0.000 0.536 161 V N 1.811 121.710 119.914 -0.025 0.000 2.439 161 V HA 0.606 4.726 4.120 0.000 0.000 0.282 161 V C 0.236 176.315 176.094 -0.024 0.000 1.039 161 V CA -0.066 62.219 62.300 -0.023 0.000 0.913 161 V CB 1.529 33.335 31.823 -0.028 0.000 0.983 161 V HN 0.504 nan 8.190 nan 0.000 0.460 162 E N 6.521 126.709 120.200 -0.021 0.000 2.199 162 E HA 0.492 4.842 4.350 0.000 0.000 0.265 162 E C -0.559 176.024 176.600 -0.028 0.000 0.882 162 E CA -0.850 55.537 56.400 -0.023 0.000 0.759 162 E CB 1.772 31.462 29.700 -0.017 0.000 1.148 162 E HN 0.685 nan 8.360 nan 0.000 0.412 163 L N 0.781 121.983 121.223 -0.035 0.000 2.477 163 L HA 0.402 4.742 4.340 0.000 0.000 0.272 163 L C 0.696 177.538 176.870 -0.048 0.000 1.157 163 L CA -0.317 54.494 54.840 -0.049 0.000 0.889 163 L CB 0.757 42.785 42.059 -0.052 0.000 1.158 163 L HN 0.759 nan 8.230 nan 0.000 0.473 164 A N 4.648 127.432 122.820 -0.061 0.000 1.975 164 A HA 0.138 4.458 4.320 0.000 0.000 0.215 164 A C 1.205 178.754 177.584 -0.058 0.000 1.170 164 A CA 0.764 52.769 52.037 -0.053 0.000 0.656 164 A CB -0.344 18.623 19.000 -0.056 0.000 0.821 164 A HN 0.830 nan 8.150 nan 0.000 0.449 165 V N -0.529 119.333 119.914 -0.086 0.000 3.432 165 V HA 0.378 4.498 4.120 0.000 0.000 0.304 165 V C 0.539 176.606 176.094 -0.045 0.000 1.107 165 V CA -0.508 61.746 62.300 -0.077 0.000 1.153 165 V CB 0.186 31.937 31.823 -0.120 0.000 1.072 165 V HN 0.644 nan 8.190 nan 0.000 0.485 166 S N 2.286 117.971 115.700 -0.026 0.000 2.549 166 S HA 0.221 4.691 4.470 0.000 0.000 0.286 166 S C -1.420 173.169 174.600 -0.017 0.000 1.314 166 S CA -0.265 57.928 58.200 -0.012 0.000 1.062 166 S CB 0.378 63.582 63.200 0.007 0.000 0.865 166 S HN 0.906 nan 8.310 nan 0.000 0.498 167 P HA 0.137 nan 4.420 nan 0.000 0.252 167 P C 0.202 177.497 177.300 -0.009 0.000 1.265 167 P CA 0.600 63.690 63.100 -0.017 0.000 0.775 167 P CB 0.096 31.785 31.700 -0.019 0.000 1.128 168 E N -0.335 119.869 120.200 0.007 0.000 2.702 168 E HA 0.075 4.425 4.350 0.000 0.000 0.225 168 E C 0.172 176.832 176.600 0.100 0.000 0.942 168 E CA -0.186 56.229 56.400 0.026 0.000 1.210 168 E CB -0.060 29.639 29.700 -0.002 0.000 1.143 168 E HN 0.034 nan 8.360 nan 0.000 0.544 169 E N 0.742 120.983 120.200 0.068 0.000 2.442 169 E HA 0.061 4.411 4.350 0.000 0.000 0.262 169 E C -0.312 176.359 176.600 0.117 0.000 1.004 169 E CA 0.219 56.669 56.400 0.083 0.000 0.928 169 E CB 0.565 30.267 29.700 0.003 0.000 0.937 169 E HN 0.146 nan 8.360 nan 0.000 0.446 170 T N 2.876 117.510 114.554 0.133 0.000 2.913 170 T HA 0.208 4.558 4.350 0.000 0.000 0.297 170 T C 1.041 175.823 174.700 0.135 0.000 1.029 170 T CA -0.777 61.360 62.100 0.061 0.000 1.104 170 T CB 0.752 69.595 68.868 -0.042 0.000 0.964 170 T HN 0.415 nan 8.240 nan 0.000 0.532 171 I N 0.605 121.249 120.570 0.123 0.000 3.445 171 I HA 0.439 4.609 4.170 0.000 0.000 0.288 171 I C 1.262 177.559 176.117 0.300 0.000 1.198 171 I CA 0.327 61.769 61.300 0.236 0.000 1.417 171 I CB -0.791 37.326 38.000 0.195 0.000 1.205 171 I HN 0.937 nan 8.210 nan 0.000 0.448 172 A N -0.063 122.866 122.820 0.182 0.000 2.536 172 A HA 0.888 5.208 4.320 0.000 0.000 0.293 172 A C -1.575 176.016 177.584 0.013 0.000 1.119 172 A CA 0.184 52.264 52.037 0.072 0.000 0.654 172 A CB 1.254 20.279 19.000 0.042 0.000 1.291 172 A HN 0.225 nan 8.150 nan 0.000 0.439 173 A N -1.294 121.510 122.820 -0.027 0.000 2.566 173 A HA 0.661 4.981 4.320 0.000 0.000 0.290 173 A C -1.815 175.749 177.584 -0.032 0.000 1.071 173 A CA -0.052 51.967 52.037 -0.031 0.000 0.658 173 A CB 0.671 19.645 19.000 -0.043 0.000 1.285 173 A HN 1.795 nan 8.150 nan 0.000 0.427 174 V N 1.660 121.562 119.914 -0.020 0.000 2.304 174 V HA 0.531 4.651 4.120 0.000 0.000 0.278 174 V C 0.200 176.284 176.094 -0.016 0.000 1.018 174 V CA -0.424 61.865 62.300 -0.018 0.000 0.814 174 V CB 0.644 32.464 31.823 -0.005 0.000 1.021 174 V HN 1.284 nan 8.190 nan 0.000 0.440 175 V N 3.583 123.485 119.914 -0.021 0.000 2.716 175 V HA 0.713 4.833 4.120 0.000 0.000 0.304 175 V C -2.348 173.738 176.094 -0.013 0.000 1.053 175 V CA -2.602 59.688 62.300 -0.016 0.000 0.984 175 V CB 1.276 33.087 31.823 -0.020 0.000 1.021 175 V HN 0.574 nan 8.190 nan 0.000 0.467 176 P HA 0.193 nan 4.420 nan 0.000 0.271 176 P C -2.134 175.161 177.300 -0.009 0.000 1.238 176 P CA -0.687 62.408 63.100 -0.007 0.000 0.794 176 P CB -0.214 31.484 31.700 -0.005 0.000 0.959 177 P HA 0.019 nan 4.420 nan 0.000 0.251 177 P C -0.769 176.526 177.300 -0.009 0.000 1.289 177 P CA 0.780 63.875 63.100 -0.009 0.000 0.676 177 P CB 0.133 31.829 31.700 -0.007 0.000 1.294 178 E N -1.938 118.258 120.200 -0.007 0.000 3.546 178 E HA 0.404 4.754 4.350 0.000 0.000 0.348 178 E C -1.590 175.007 176.600 -0.005 0.000 1.092 178 E CA -0.579 55.817 56.400 -0.006 0.000 0.878 178 E CB -0.031 29.665 29.700 -0.007 0.000 1.210 178 E HN 0.226 nan 8.360 nan 0.000 0.497 179 D N 1.339 121.737 120.400 -0.004 0.000 4.243 179 D HA 0.169 4.809 4.640 0.000 0.000 0.333 179 D C 0.623 176.922 176.300 -0.003 0.000 1.611 179 D CA 0.751 54.749 54.000 -0.003 0.000 0.979 179 D CB 0.781 41.580 40.800 -0.003 0.000 1.457 179 D HN 0.546 nan 8.370 nan 0.000 0.646 180 V N -0.685 119.228 119.914 -0.002 0.000 3.461 180 V HA 0.301 4.422 4.120 0.000 0.000 0.267 180 V C 1.036 177.129 176.094 -0.001 0.000 1.186 180 V CA 0.988 63.286 62.300 -0.002 0.000 1.154 180 V CB -0.231 31.591 31.823 -0.001 0.000 0.802 180 V HN 0.380 nan 8.190 nan 0.000 0.474 181 E N 1.299 121.498 120.200 -0.001 0.000 2.461 181 E HA 0.032 4.383 4.350 0.000 0.000 0.196 181 E C 0.656 177.256 176.600 -0.001 0.000 1.129 181 E CA 0.366 56.766 56.400 -0.001 0.000 0.902 181 E CB 0.074 29.774 29.700 -0.001 0.000 0.963 181 E HN 0.723 nan 8.360 nan 0.000 0.503 182 K N -0.521 119.879 120.400 -0.001 0.000 2.603 182 K HA 0.226 4.546 4.320 0.000 0.000 0.195 182 K C 1.162 177.761 176.600 -0.002 0.000 1.213 182 K CA -0.051 56.235 56.287 -0.001 0.000 1.084 182 K CB 0.926 33.425 32.500 -0.002 0.000 0.981 182 K HN -0.028 nan 8.250 nan 0.000 0.577 183 L N -0.183 121.039 121.223 -0.001 0.000 2.500 183 L HA 0.218 4.558 4.340 0.000 0.000 0.219 183 L C 2.184 179.053 176.870 -0.001 0.000 1.057 183 L CA 0.636 55.475 54.840 -0.001 0.000 0.854 183 L CB -0.039 42.019 42.059 -0.002 0.000 1.078 183 L HN 0.151 nan 8.230 nan 0.000 0.480 184 A N 0.532 123.352 122.820 -0.001 0.000 1.840 184 A HA -0.210 4.110 4.320 0.000 0.000 0.214 184 A C 2.085 179.669 177.584 -0.000 0.000 1.198 184 A CA 1.679 53.716 52.037 -0.001 0.000 0.608 184 A CB -0.399 18.601 19.000 -0.000 0.000 0.839 184 A HN 0.317 nan 8.150 nan 0.000 0.443 185 E N 0.580 120.779 120.200 -0.000 0.000 2.110 185 E HA -0.180 4.170 4.350 0.000 0.000 0.193 185 E C 1.702 178.302 176.600 -0.000 0.000 0.988 185 E CA 1.815 58.215 56.400 -0.000 0.000 0.804 185 E CB -0.339 29.361 29.700 -0.000 0.000 0.745 185 E HN 0.695 nan 8.360 nan 0.000 0.458 186 E N -0.502 119.698 120.200 -0.001 0.000 2.418 186 E HA -0.020 4.330 4.350 0.000 0.000 0.197 186 E C 1.549 178.148 176.600 -0.001 0.000 1.026 186 E CA 0.378 56.777 56.400 -0.001 0.000 0.862 186 E CB 0.059 29.759 29.700 -0.001 0.000 0.799 186 E HN 0.393 nan 8.360 nan 0.000 0.518 187 A N 1.497 124.317 122.820 -0.001 0.000 1.838 187 A HA 0.073 4.393 4.320 0.000 0.000 0.215 187 A C 2.306 179.890 177.584 -0.001 0.000 1.273 187 A CA 1.269 53.306 52.037 -0.001 0.000 0.602 187 A CB -0.814 18.186 19.000 -0.001 0.000 0.934 187 A HN 0.270 nan 8.150 nan 0.000 0.461 188 A N -0.631 122.189 122.820 -0.000 0.000 1.898 188 A HA 0.307 4.627 4.320 0.000 0.000 0.214 188 A C 2.481 180.064 177.584 -0.000 0.000 1.183 188 A CA 1.834 53.871 52.037 -0.000 0.000 0.622 188 A CB -1.135 17.865 19.000 -0.000 0.000 0.824 188 A HN 1.177 nan 8.150 nan 0.000 0.444 189 A N 0.045 122.865 122.820 0.000 0.000 1.958 189 A HA -0.139 4.181 4.320 0.000 0.000 0.221 189 A C 1.227 178.811 177.584 0.000 0.000 1.178 189 A CA 1.659 53.696 52.037 0.000 0.000 0.642 189 A CB -0.383 18.617 19.000 0.000 0.000 0.816 189 A HN 0.672 nan 8.150 nan 0.000 0.453 190 E N 0.000 120.200 120.200 0.000 0.000 2.725 190 E HA 0.000 4.350 4.350 0.000 0.000 0.291 190 E CA 0.000 56.400 56.400 0.000 0.000 0.976 190 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440