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 2uwv_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.513 177.584 -0.118 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 L N 1.703 122.843 121.223 -0.138 0.000 2.346 2 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 2 L C -0.220 176.519 176.870 -0.219 0.000 1.007 2 L CA -0.846 53.881 54.840 -0.188 0.000 0.818 2 L CB 1.768 43.715 42.059 -0.187 0.000 1.284 2 L HN 0.220 nan 8.230 nan 0.000 0.424 3 L N 1.191 122.227 121.223 -0.312 0.000 2.482 3 L HA -0.012 4.328 4.340 -0.000 0.000 0.273 3 L C 1.714 178.319 176.870 -0.442 0.000 1.228 3 L CA 0.133 54.693 54.840 -0.466 0.000 0.827 3 L CB 1.052 42.602 42.059 -0.848 0.000 1.099 3 L HN 0.884 nan 8.230 nan 0.000 0.494 4 S N 1.168 116.635 115.700 -0.388 0.000 2.442 4 S HA -0.197 4.273 4.470 -0.000 0.000 0.236 4 S C 1.142 175.683 174.600 -0.099 0.000 1.007 4 S CA 1.172 59.265 58.200 -0.179 0.000 0.965 4 S CB -0.403 62.761 63.200 -0.060 0.000 0.773 4 S HN 0.646 nan 8.310 nan 0.000 0.504 5 F N 0.672 120.637 119.950 0.024 0.000 2.653 5 F HA 0.562 5.089 4.527 -0.000 0.000 0.304 5 F C 1.649 177.527 175.800 0.131 0.000 1.092 5 F CA -0.786 57.253 58.000 0.066 0.000 1.279 5 F CB -0.463 38.594 39.000 0.095 0.000 1.044 5 F HN 0.258 nan 8.300 nan 0.000 0.564 6 E N 1.419 121.598 120.200 -0.035 0.000 2.216 6 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 6 E C 2.339 178.997 176.600 0.098 0.000 0.988 6 E CA 0.519 56.960 56.400 0.068 0.000 0.834 6 E CB -0.069 29.514 29.700 -0.195 0.000 0.772 6 E HN 0.469 nan 8.360 nan 0.000 0.479 7 R N 1.150 121.643 120.500 -0.013 0.000 2.075 7 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 7 R C 2.300 178.564 176.300 -0.061 0.000 1.126 7 R CA 1.886 57.945 56.100 -0.069 0.000 0.963 7 R CB -0.150 30.104 30.300 -0.077 0.000 0.858 7 R HN 0.140 nan 8.270 nan 0.000 0.435 8 K N -1.016 119.323 120.400 -0.102 0.000 2.281 8 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 8 K C 1.035 177.483 176.600 -0.253 0.000 1.046 8 K CA 1.519 57.675 56.287 -0.218 0.000 0.938 8 K CB -0.238 32.049 32.500 -0.355 0.000 0.737 8 K HN 0.298 nan 8.250 nan 0.000 0.458 9 Y N 1.200 121.511 120.300 0.019 0.000 2.500 9 Y HA 0.177 4.727 4.550 0.000 0.000 0.270 9 Y C 0.798 176.734 175.900 0.059 0.000 1.134 9 Y CA -0.169 57.957 58.100 0.043 0.000 1.293 9 Y CB 0.300 38.798 38.460 0.063 0.000 1.063 9 Y HN -0.134 nan 8.280 nan 0.000 0.534 10 R N 1.871 122.432 120.500 0.102 0.000 4.496 10 R HA 0.175 4.515 4.340 -0.000 0.000 0.211 10 R C -0.289 176.120 176.300 0.183 0.000 1.738 10 R CA -0.194 55.929 56.100 0.037 0.000 1.528 10 R CB -0.483 29.518 30.300 -0.498 0.000 1.414 10 R HN 0.079 nan 8.270 nan 0.000 0.812 11 V N -1.416 118.640 119.914 0.237 0.000 3.134 11 V HA 0.557 4.677 4.120 -0.000 0.000 0.313 11 V C -2.123 174.129 176.094 0.263 0.000 1.069 11 V CA -2.505 59.913 62.300 0.196 0.000 1.048 11 V CB 0.982 32.880 31.823 0.125 0.000 1.119 11 V HN 0.184 nan 8.190 nan 0.000 0.461 12 P HA 0.596 nan 4.420 nan 0.000 0.274 12 P C 0.148 177.528 177.300 0.133 0.000 1.231 12 P CA 0.937 64.145 63.100 0.180 0.000 0.790 12 P CB 0.845 32.627 31.700 0.138 0.000 0.951 13 G N -0.757 108.112 108.800 0.116 0.000 2.459 13 G HA2 0.411 4.371 3.960 -0.000 0.000 0.685 13 G HA3 0.411 4.371 3.960 -0.000 0.000 0.685 13 G C 0.145 175.087 174.900 0.071 0.000 1.303 13 G CA 0.331 45.484 45.100 0.088 0.000 0.907 13 G HN 1.010 nan 8.290 nan 0.000 0.632 14 G N -1.676 107.166 108.800 0.071 0.000 2.213 14 G HA2 0.191 4.151 3.960 -0.000 0.000 0.226 14 G HA3 0.191 4.151 3.960 -0.000 0.000 0.226 14 G C 1.102 176.057 174.900 0.091 0.000 0.992 14 G CA 1.250 46.389 45.100 0.066 0.000 0.632 14 G HN 2.760 nan 8.290 nan 0.000 0.511 15 T N -0.595 114.026 114.554 0.112 0.000 2.900 15 T HA 0.594 4.944 4.350 -0.000 0.000 0.307 15 T C 1.315 176.101 174.700 0.144 0.000 1.065 15 T CA 0.026 62.220 62.100 0.157 0.000 1.105 15 T CB 1.538 70.503 68.868 0.162 0.000 0.979 15 T HN 0.129 nan 8.240 nan 0.000 0.544 16 L N 2.073 123.415 121.223 0.198 0.000 2.357 16 L HA 0.410 4.750 4.340 -0.000 0.000 0.211 16 L C 0.464 177.402 176.870 0.113 0.000 1.075 16 L CA 0.674 55.624 54.840 0.183 0.000 0.830 16 L CB -0.150 42.083 42.059 0.290 0.000 0.996 16 L HN 0.648 nan 8.230 nan 0.000 0.467 17 V N -1.496 118.453 119.914 0.059 0.000 2.760 17 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 17 V C 0.643 176.680 176.094 -0.095 0.000 1.077 17 V CA -0.210 61.993 62.300 -0.162 0.000 0.910 17 V CB 1.498 32.955 31.823 -0.610 0.000 1.008 17 V HN 0.352 nan 8.190 nan 0.000 0.424 18 G N 2.600 111.357 108.800 -0.072 0.000 2.157 18 G HA2 0.067 4.027 3.960 -0.000 0.000 0.239 18 G HA3 0.067 4.027 3.960 -0.000 0.000 0.239 18 G C 1.068 175.994 174.900 0.044 0.000 0.982 18 G CA 0.553 45.683 45.100 0.050 0.000 0.650 18 G HN 2.198 nan 8.290 nan 0.000 0.527 19 G N 1.128 109.948 108.800 0.032 0.000 2.702 19 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.342 19 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.342 19 G C 1.175 176.107 174.900 0.053 0.000 1.258 19 G CA 1.761 46.883 45.100 0.037 0.000 0.990 19 G HN 1.977 nan 8.290 nan 0.000 0.548 20 N N 0.596 119.314 118.700 0.030 0.000 2.412 20 N HA 0.280 5.020 4.740 -0.000 0.000 0.184 20 N C 2.342 177.854 175.510 0.003 0.000 1.101 20 N CA 0.582 53.658 53.050 0.043 0.000 0.881 20 N CB 0.126 38.641 38.487 0.046 0.000 0.969 20 N HN 0.531 nan 8.380 nan 0.000 0.459 21 L N -0.194 120.967 121.223 -0.105 0.000 2.043 21 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 21 L C 0.604 177.195 176.870 -0.466 0.000 1.075 21 L CA 1.760 56.376 54.840 -0.374 0.000 0.752 21 L CB -0.101 41.575 42.059 -0.639 0.000 0.891 21 L HN 0.252 nan 8.230 nan 0.000 0.432 22 F N -2.339 117.597 119.950 -0.023 0.000 2.698 22 F HA 0.178 4.705 4.527 0.000 0.000 0.304 22 F C 0.370 175.754 175.800 -0.692 0.000 1.108 22 F CA -0.833 56.945 58.000 -0.370 0.000 1.263 22 F CB 0.070 38.833 39.000 -0.395 0.000 1.013 22 F HN -0.132 nan 8.300 nan 0.000 0.532 23 D N 2.555 122.904 120.400 -0.086 0.000 2.498 23 D HA 0.208 4.848 4.640 -0.000 0.000 0.229 23 D C -0.517 175.813 176.300 0.051 0.000 1.188 23 D CA 0.433 54.411 54.000 -0.036 0.000 1.028 23 D CB -0.451 40.422 40.800 0.123 0.000 1.087 23 D HN 0.186 nan 8.370 nan 0.000 0.510 24 F N -0.147 119.645 119.950 -0.265 0.000 2.858 24 F HA 0.590 5.117 4.527 -0.000 0.000 0.319 24 F C -1.489 174.141 175.800 -0.283 0.000 1.166 24 F CA -1.601 56.345 58.000 -0.089 0.000 0.899 24 F CB 0.839 39.884 39.000 0.074 0.000 1.332 24 F HN -0.106 nan 8.300 nan 0.000 0.461 25 W N 0.589 122.116 121.300 0.378 0.000 2.736 25 W HA 0.739 5.399 4.660 -0.000 0.000 0.355 25 W C -1.422 175.275 176.519 0.296 0.000 1.102 25 W CA -1.304 56.198 57.345 0.261 0.000 1.164 25 W CB 2.194 31.787 29.460 0.221 0.000 1.422 25 W HN 0.346 nan 8.180 nan 0.000 0.572 26 V N 2.269 122.468 119.914 0.475 0.000 2.357 26 V HA 0.480 4.600 4.120 -0.000 0.000 0.281 26 V C 0.698 177.002 176.094 0.351 0.000 1.015 26 V CA 0.365 62.877 62.300 0.353 0.000 0.827 26 V CB 0.480 32.465 31.823 0.271 0.000 1.018 26 V HN 0.971 nan 8.190 nan 0.000 0.432 27 G N 7.584 116.525 108.800 0.234 0.000 2.556 27 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.283 27 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.283 27 G C -0.905 174.051 174.900 0.094 0.000 1.177 27 G CA 0.414 45.593 45.100 0.133 0.000 0.978 27 G HN 0.560 nan 8.290 nan 0.000 0.554 28 P HA 0.164 nan 4.420 nan 0.000 0.227 28 P C 0.605 177.921 177.300 0.027 0.000 1.161 28 P CA 0.712 63.719 63.100 -0.154 0.000 0.788 28 P CB -0.014 31.458 31.700 -0.380 0.000 0.822 29 F N 0.379 120.491 119.950 0.270 0.000 2.506 29 F HA 0.151 4.678 4.527 -0.000 0.000 0.371 29 F C 1.278 177.234 175.800 0.259 0.000 1.078 29 F CA -0.684 57.456 58.000 0.233 0.000 1.195 29 F CB -0.551 38.524 39.000 0.126 0.000 1.099 29 F HN -0.100 nan 8.300 nan 0.000 0.548 30 Y N 3.462 123.865 120.300 0.173 0.000 2.457 30 Y HA 0.270 4.820 4.550 -0.000 0.000 0.341 30 Y C 0.418 176.163 175.900 -0.258 0.000 1.240 30 Y CA -0.303 57.580 58.100 -0.363 0.000 1.437 30 Y CB 0.664 38.883 38.460 -0.402 0.000 1.328 30 Y HN 0.442 nan 8.280 nan 0.000 0.588 31 V N 3.299 122.391 119.914 -1.370 0.000 3.355 31 V HA 0.471 4.591 4.120 -0.000 0.000 0.210 31 V C 0.925 176.360 176.094 -1.099 0.000 1.157 31 V CA 0.387 62.094 62.300 -0.988 0.000 1.336 31 V CB -0.972 30.304 31.823 -0.912 0.000 1.317 31 V HN 1.261 nan 8.190 nan 0.000 0.503 32 G N -0.472 107.599 108.800 -1.215 0.000 2.846 32 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.660 32 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.660 32 G C 0.044 174.689 174.900 -0.425 0.000 1.464 32 G CA 0.332 45.109 45.100 -0.538 0.000 0.891 32 G HN 0.545 nan 8.290 nan 0.000 0.552 33 F N 0.430 120.078 119.950 -0.503 0.000 2.126 33 F HA 0.042 4.569 4.527 0.000 0.000 0.299 33 F C 2.394 177.698 175.800 -0.827 0.000 1.096 33 F CA 2.683 60.112 58.000 -0.952 0.000 1.255 33 F CB -0.248 38.231 39.000 -0.870 0.000 0.997 33 F HN 0.337 nan 8.300 nan 0.000 0.479 34 F N 0.319 120.158 119.950 -0.185 0.000 2.407 34 F HA 0.105 4.632 4.527 -0.000 0.000 0.299 34 F C 2.582 178.271 175.800 -0.184 0.000 1.097 34 F CA 0.886 58.793 58.000 -0.155 0.000 1.422 34 F CB -1.403 37.628 39.000 0.052 0.000 1.067 34 F HN 0.033 nan 8.300 nan 0.000 0.539 35 G N 0.066 108.773 108.800 -0.155 0.000 2.402 35 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 35 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 35 G C 1.816 176.603 174.900 -0.188 0.000 1.162 35 G CA 1.089 46.084 45.100 -0.174 0.000 0.777 35 G HN 0.230 nan 8.290 nan 0.000 0.539 36 V N 1.696 121.362 119.914 -0.413 0.000 2.295 36 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 36 V C 3.340 179.227 176.094 -0.345 0.000 1.049 36 V CA 2.053 64.095 62.300 -0.430 0.000 1.024 36 V CB -1.025 30.334 31.823 -0.772 0.000 0.648 36 V HN 0.472 nan 8.190 nan 0.000 0.447 37 A N 0.076 122.568 122.820 -0.546 0.000 1.865 37 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 37 A C 2.415 180.037 177.584 0.064 0.000 1.191 37 A CA 2.789 54.629 52.037 -0.328 0.000 0.623 37 A CB -1.253 17.585 19.000 -0.271 0.000 0.826 37 A HN 0.509 nan 8.150 nan 0.000 0.444 38 T N -0.747 113.917 114.554 0.184 0.000 2.665 38 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 38 T C 1.619 176.440 174.700 0.201 0.000 1.035 38 T CA 1.740 64.014 62.100 0.290 0.000 1.151 38 T CB -0.480 68.612 68.868 0.374 0.000 0.862 38 T HN 0.463 nan 8.240 nan 0.000 0.438 39 F N 1.194 121.153 119.950 0.015 0.000 2.095 39 F HA -0.092 4.435 4.527 0.000 0.000 0.298 39 F C 1.921 177.705 175.800 -0.027 0.000 1.104 39 F CA 1.180 59.169 58.000 -0.019 0.000 1.232 39 F CB -0.515 38.452 39.000 -0.054 0.000 0.987 39 F HN 0.170 nan 8.300 nan 0.000 0.475 40 F N 0.070 119.954 119.950 -0.110 0.000 2.051 40 F HA -0.215 4.312 4.527 0.000 0.000 0.296 40 F C 1.951 177.566 175.800 -0.308 0.000 1.122 40 F CA 1.758 59.594 58.000 -0.272 0.000 1.201 40 F CB -1.091 37.666 39.000 -0.406 0.000 0.978 40 F HN -0.042 nan 8.300 nan 0.000 0.472 41 F N 0.988 120.768 119.950 -0.284 0.000 2.095 41 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 41 F C 2.686 178.242 175.800 -0.407 0.000 1.104 41 F CA 1.388 59.147 58.000 -0.402 0.000 1.232 41 F CB -1.648 37.241 39.000 -0.185 0.000 0.987 41 F HN 0.120 nan 8.300 nan 0.000 0.475 42 A N -0.121 122.620 122.820 -0.132 0.000 1.902 42 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 42 A C 2.446 179.835 177.584 -0.324 0.000 1.181 42 A CA 1.837 53.741 52.037 -0.222 0.000 0.623 42 A CB -1.350 17.544 19.000 -0.177 0.000 0.818 42 A HN 0.309 nan 8.150 nan 0.000 0.443 43 A N -0.248 122.288 122.820 -0.472 0.000 1.865 43 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 43 A C 2.236 179.605 177.584 -0.359 0.000 1.191 43 A CA 1.571 53.306 52.037 -0.504 0.000 0.623 43 A CB -0.749 17.834 19.000 -0.695 0.000 0.826 43 A HN 0.497 nan 8.150 nan 0.000 0.444 44 L N -0.739 120.232 121.223 -0.421 0.000 1.970 44 L HA -0.190 4.151 4.340 -0.000 0.000 0.212 44 L C 2.749 179.479 176.870 -0.233 0.000 1.071 44 L CA 1.839 56.470 54.840 -0.348 0.000 0.751 44 L CB -1.068 40.687 42.059 -0.507 0.000 0.889 44 L HN 0.507 nan 8.230 nan 0.000 0.432 45 G N 0.162 108.812 108.800 -0.250 0.000 2.529 45 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 45 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 45 G C 1.495 176.295 174.900 -0.167 0.000 1.177 45 G CA 1.388 46.357 45.100 -0.219 0.000 0.773 45 G HN 0.422 nan 8.290 nan 0.000 0.573 46 I N 0.398 120.866 120.570 -0.171 0.000 2.252 46 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 46 I C 2.670 178.759 176.117 -0.046 0.000 1.102 46 I CA 0.650 61.883 61.300 -0.112 0.000 1.385 46 I CB -0.144 37.777 38.000 -0.131 0.000 1.064 46 I HN 0.164 nan 8.210 nan 0.000 0.414 47 I N 0.256 120.787 120.570 -0.066 0.000 2.226 47 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 47 I C 2.373 178.535 176.117 0.076 0.000 1.100 47 I CA 1.473 62.769 61.300 -0.007 0.000 1.374 47 I CB -0.263 37.701 38.000 -0.060 0.000 1.057 47 I HN 0.188 nan 8.210 nan 0.000 0.413 48 L N 0.130 121.383 121.223 0.050 0.000 2.083 48 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 48 L C 2.494 179.424 176.870 0.100 0.000 1.083 48 L CA 1.386 56.302 54.840 0.126 0.000 0.752 48 L CB -0.423 41.662 42.059 0.042 0.000 0.899 48 L HN 0.232 nan 8.230 nan 0.000 0.433 49 I N -0.077 120.516 120.570 0.038 0.000 2.226 49 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 49 I C 2.766 178.934 176.117 0.086 0.000 1.100 49 I CA 1.229 62.550 61.300 0.035 0.000 1.374 49 I CB -0.401 37.601 38.000 0.004 0.000 1.057 49 I HN 0.193 nan 8.210 nan 0.000 0.413 50 A N -0.161 122.755 122.820 0.160 0.000 1.972 50 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 50 A C 2.106 179.816 177.584 0.209 0.000 1.169 50 A CA 1.194 53.399 52.037 0.280 0.000 0.635 50 A CB -0.927 18.317 19.000 0.405 0.000 0.810 50 A HN 0.652 nan 8.150 nan 0.000 0.446 51 W N 0.715 122.011 121.300 -0.006 0.000 2.409 51 W HA -0.073 4.587 4.660 -0.000 0.000 0.299 51 W C 2.606 179.071 176.519 -0.091 0.000 1.203 51 W CA 1.052 58.370 57.345 -0.046 0.000 1.298 51 W CB -0.806 28.637 29.460 -0.028 0.000 1.127 51 W HN 0.315 nan 8.180 nan 0.000 0.528 52 S N 0.100 115.774 115.700 -0.043 0.000 2.419 52 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 52 S C 2.008 176.511 174.600 -0.162 0.000 1.016 52 S CA 1.689 59.784 58.200 -0.175 0.000 0.974 52 S CB -0.570 62.568 63.200 -0.104 0.000 0.786 52 S HN 0.224 nan 8.310 nan 0.000 0.492 53 A N 0.448 123.162 122.820 -0.177 0.000 1.929 53 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 53 A C 2.292 179.608 177.584 -0.447 0.000 1.176 53 A CA 1.411 53.254 52.037 -0.323 0.000 0.628 53 A CB -0.802 17.922 19.000 -0.461 0.000 0.816 53 A HN 0.433 nan 8.150 nan 0.000 0.444 54 V N 0.126 119.804 119.914 -0.393 0.000 2.358 54 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 54 V C 2.514 178.514 176.094 -0.157 0.000 1.047 54 V CA 1.901 64.034 62.300 -0.279 0.000 1.035 54 V CB -0.627 31.182 31.823 -0.024 0.000 0.658 54 V HN 0.578 nan 8.190 nan 0.000 0.452 55 L N -0.462 120.669 121.223 -0.154 0.000 2.201 55 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 55 L C 2.520 179.319 176.870 -0.119 0.000 1.105 55 L CA 1.519 56.268 54.840 -0.152 0.000 0.775 55 L CB -0.465 41.437 42.059 -0.263 0.000 0.913 55 L HN 0.398 nan 8.230 nan 0.000 0.440 56 Q N 0.263 119.990 119.800 -0.122 0.000 2.245 56 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 56 Q C 1.320 177.275 176.000 -0.076 0.000 0.955 56 Q CA 0.916 56.678 55.803 -0.068 0.000 0.870 56 Q CB 0.292 29.008 28.738 -0.038 0.000 0.945 56 Q HN 0.495 nan 8.270 nan 0.000 0.461 57 G N 0.557 109.275 108.800 -0.135 0.000 2.132 57 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 57 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 57 G C -0.022 174.795 174.900 -0.138 0.000 1.000 57 G CA 0.507 45.531 45.100 -0.127 0.000 0.693 57 G HN 0.442 nan 8.290 nan 0.000 0.515 58 T N -2.346 112.087 114.554 -0.201 0.000 2.896 58 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 58 T C 0.062 174.617 174.700 -0.241 0.000 1.108 58 T CA -0.221 61.796 62.100 -0.138 0.000 1.004 58 T CB 1.247 70.109 68.868 -0.010 0.000 1.159 58 T HN 0.287 nan 8.240 nan 0.000 0.499 59 W N 1.437 122.766 121.300 0.049 0.000 2.868 59 W HA 0.381 5.041 4.660 -0.000 0.000 0.320 59 W C 1.097 177.643 176.519 0.045 0.000 1.076 59 W CA -0.675 56.696 57.345 0.044 0.000 1.576 59 W CB 0.612 30.095 29.460 0.038 0.000 1.030 59 W HN 0.490 nan 8.180 nan 0.000 0.558 60 N N 2.235 121.088 118.700 0.256 0.000 2.447 60 N HA -0.017 4.723 4.740 -0.000 0.000 0.263 60 N C -1.722 173.892 175.510 0.173 0.000 1.226 60 N CA -0.468 52.695 53.050 0.189 0.000 0.906 60 N CB 1.494 40.070 38.487 0.149 0.000 1.060 60 N HN -0.128 nan 8.380 nan 0.000 0.468 61 P HA -0.087 nan 4.420 nan 0.000 0.218 61 P C 0.724 178.106 177.300 0.137 0.000 1.149 61 P CA 1.249 64.425 63.100 0.127 0.000 0.817 61 P CB 0.280 32.037 31.700 0.095 0.000 0.785 62 Q N -1.143 118.767 119.800 0.183 0.000 2.436 62 Q HA 0.028 4.368 4.340 -0.000 0.000 0.209 62 Q C 1.602 177.780 176.000 0.298 0.000 0.965 62 Q CA 0.780 56.761 55.803 0.296 0.000 0.910 62 Q CB -0.195 28.757 28.738 0.358 0.000 0.980 62 Q HN 0.358 nan 8.270 nan 0.000 0.491 63 L N -0.724 120.616 121.223 0.195 0.000 2.609 63 L HA 0.217 4.557 4.340 -0.000 0.000 0.230 63 L C 0.581 177.521 176.870 0.116 0.000 1.064 63 L CA -0.297 54.640 54.840 0.161 0.000 0.873 63 L CB 0.471 42.606 42.059 0.126 0.000 1.139 63 L HN 0.062 nan 8.230 nan 0.000 0.490 64 I N 0.684 121.311 120.570 0.094 0.000 2.752 64 I HA -0.066 4.104 4.170 -0.000 0.000 0.289 64 I C 0.531 176.649 176.117 0.002 0.000 1.197 64 I CA 0.912 62.238 61.300 0.042 0.000 1.432 64 I CB 0.531 38.565 38.000 0.056 0.000 1.359 64 I HN 0.037 nan 8.210 nan 0.000 0.571 65 S N 5.346 120.997 115.700 -0.082 0.000 2.543 65 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 65 S C -1.088 173.283 174.600 -0.381 0.000 1.148 65 S CA -0.673 57.358 58.200 -0.282 0.000 0.914 65 S CB 1.415 64.308 63.200 -0.511 0.000 1.096 65 S HN 0.254 nan 8.310 nan 0.000 0.471 66 V N 5.807 125.538 119.914 -0.305 0.000 2.350 66 V HA 0.480 4.600 4.120 -0.000 0.000 0.285 66 V C -1.320 174.671 176.094 -0.172 0.000 1.014 66 V CA -0.545 61.673 62.300 -0.137 0.000 0.831 66 V CB 0.404 32.262 31.823 0.058 0.000 1.000 66 V HN 0.841 nan 8.190 nan 0.000 0.433 67 Y N 6.428 126.698 120.300 -0.051 0.000 2.334 67 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 67 Y C -1.816 173.830 175.900 -0.423 0.000 1.130 67 Y CA -2.968 55.005 58.100 -0.211 0.000 1.163 67 Y CB 0.860 39.235 38.460 -0.141 0.000 1.207 67 Y HN 0.401 nan 8.280 nan 0.000 0.471 68 P HA 0.113 nan 4.420 nan 0.000 0.273 68 P C -2.633 174.399 177.300 -0.446 0.000 1.250 68 P CA -1.543 60.895 63.100 -1.103 0.000 0.793 68 P CB 0.025 30.690 31.700 -1.724 0.000 1.011 69 P HA -0.007 nan 4.420 nan 0.000 0.265 69 P C -0.014 177.250 177.300 -0.059 0.000 1.187 69 P CA 0.541 63.518 63.100 -0.204 0.000 0.766 69 P CB -0.065 31.551 31.700 -0.140 0.000 0.820 70 A N 3.079 125.958 122.820 0.099 0.000 2.448 70 A HA 0.054 4.374 4.320 -0.000 0.000 0.239 70 A C 1.631 179.234 177.584 0.033 0.000 1.080 70 A CA -0.168 51.900 52.037 0.050 0.000 0.779 70 A CB -0.543 18.496 19.000 0.064 0.000 1.026 70 A HN 0.636 nan 8.150 nan 0.000 0.499 71 L N -0.006 121.148 121.223 -0.116 0.000 2.189 71 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 71 L C 2.259 179.053 176.870 -0.127 0.000 1.097 71 L CA 2.089 56.808 54.840 -0.200 0.000 0.764 71 L CB -0.762 41.126 42.059 -0.285 0.000 0.900 71 L HN 0.916 nan 8.230 nan 0.000 0.436 72 E N -0.941 119.182 120.200 -0.128 0.000 2.204 72 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 72 E C 1.685 178.167 176.600 -0.196 0.000 0.989 72 E CA 1.019 57.305 56.400 -0.189 0.000 0.824 72 E CB -0.424 29.116 29.700 -0.266 0.000 0.756 72 E HN 0.455 nan 8.360 nan 0.000 0.477 73 Y N 1.426 121.692 120.300 -0.057 0.000 2.574 73 Y HA -0.005 4.545 4.550 0.000 0.000 0.294 73 Y C 1.879 177.766 175.900 -0.022 0.000 1.142 73 Y CA 0.720 58.810 58.100 -0.017 0.000 1.314 73 Y CB -0.662 37.810 38.460 0.019 0.000 0.991 73 Y HN 0.197 nan 8.280 nan 0.000 0.555 74 G N 0.747 109.570 108.800 0.038 0.000 2.614 74 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.303 74 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.303 74 G C 0.329 175.140 174.900 -0.149 0.000 1.270 74 G CA 0.428 45.494 45.100 -0.057 0.000 0.988 74 G HN 0.272 nan 8.290 nan 0.000 0.551 75 L N 2.538 123.629 121.223 -0.219 0.000 2.851 75 L HA 0.505 4.845 4.340 -0.000 0.000 0.237 75 L C 1.460 178.417 176.870 0.144 0.000 1.257 75 L CA 0.206 54.801 54.840 -0.408 0.000 1.061 75 L CB -0.664 41.136 42.059 -0.433 0.000 1.372 75 L HN 0.727 nan 8.230 nan 0.000 0.493 76 G N -1.105 107.856 108.800 0.268 0.000 2.667 76 G HA2 0.566 4.526 3.960 -0.000 0.000 0.310 76 G HA3 0.566 4.526 3.960 -0.000 0.000 0.310 76 G C -0.093 174.995 174.900 0.313 0.000 1.259 76 G CA -0.412 44.858 45.100 0.284 0.000 1.019 76 G HN 0.144 nan 8.290 nan 0.000 0.496 77 G N -1.492 107.419 108.800 0.185 0.000 2.636 77 G HA2 0.620 4.580 3.960 -0.000 0.000 0.246 77 G HA3 0.620 4.580 3.960 -0.000 0.000 0.246 77 G C -0.159 174.741 174.900 -0.001 0.000 1.216 77 G CA 0.679 45.826 45.100 0.078 0.000 0.854 77 G HN 1.358 nan 8.290 nan 0.000 0.572 78 A N 1.225 123.950 122.820 -0.158 0.000 2.515 78 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 78 A C -2.733 174.704 177.584 -0.245 0.000 1.059 78 A CA -1.350 50.443 52.037 -0.407 0.000 0.698 78 A CB 1.543 20.052 19.000 -0.818 0.000 1.289 78 A HN 0.520 nan 8.150 nan 0.000 0.404 79 P HA 0.061 nan 4.420 nan 0.000 0.264 79 P C 1.034 178.230 177.300 -0.174 0.000 1.179 79 P CA 0.045 63.074 63.100 -0.119 0.000 0.763 79 P CB 0.379 32.042 31.700 -0.062 0.000 0.806 80 L N 2.337 123.458 121.223 -0.169 0.000 2.043 80 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 80 L C 2.190 178.890 176.870 -0.283 0.000 1.075 80 L CA 2.231 56.925 54.840 -0.243 0.000 0.752 80 L CB -1.004 40.856 42.059 -0.330 0.000 0.891 80 L HN 0.434 nan 8.230 nan 0.000 0.432 81 A N -0.434 122.231 122.820 -0.258 0.000 2.168 81 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 81 A C 1.534 179.026 177.584 -0.153 0.000 1.152 81 A CA 0.982 52.883 52.037 -0.228 0.000 0.716 81 A CB -0.159 18.730 19.000 -0.186 0.000 0.794 81 A HN 0.370 nan 8.150 nan 0.000 0.465 82 K N -1.499 118.806 120.400 -0.158 0.000 2.934 82 K HA 0.406 4.726 4.320 -0.000 0.000 0.210 82 K C 0.597 177.052 176.600 -0.242 0.000 1.122 82 K CA 0.390 56.588 56.287 -0.148 0.000 1.033 82 K CB 0.612 33.056 32.500 -0.093 0.000 0.779 82 K HN 0.397 nan 8.250 nan 0.000 0.459 83 G N -0.374 108.309 108.800 -0.195 0.000 2.421 83 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.188 83 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.188 83 G C 0.948 175.764 174.900 -0.140 0.000 1.001 83 G CA -0.165 44.816 45.100 -0.199 0.000 0.693 83 G HN 0.391 nan 8.290 nan 0.000 0.479 84 G N 0.915 109.611 108.800 -0.175 0.000 2.394 84 G HA2 0.136 4.096 3.960 -0.000 0.000 0.215 84 G HA3 0.136 4.096 3.960 -0.000 0.000 0.215 84 G C 1.828 176.661 174.900 -0.110 0.000 1.165 84 G CA 1.230 46.243 45.100 -0.145 0.000 0.784 84 G HN 0.528 nan 8.290 nan 0.000 0.535 85 L N -1.165 119.982 121.223 -0.126 0.000 2.012 85 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 85 L C 2.587 179.427 176.870 -0.051 0.000 1.073 85 L CA 1.418 56.192 54.840 -0.110 0.000 0.748 85 L CB -0.392 41.567 42.059 -0.166 0.000 0.891 85 L HN 0.454 nan 8.230 nan 0.000 0.431 86 W N 0.924 122.104 121.300 -0.199 0.000 2.318 86 W HA -0.292 4.368 4.660 0.000 0.000 0.313 86 W C 2.680 179.057 176.519 -0.236 0.000 1.221 86 W CA 1.876 59.088 57.345 -0.221 0.000 1.266 86 W CB -0.147 29.119 29.460 -0.323 0.000 1.150 86 W HN 0.131 nan 8.180 nan 0.000 0.496 87 Q N -0.244 119.572 119.800 0.027 0.000 2.096 87 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 87 Q C 2.171 177.973 176.000 -0.329 0.000 0.982 87 Q CA 2.210 57.887 55.803 -0.210 0.000 0.850 87 Q CB -0.471 28.133 28.738 -0.223 0.000 0.901 87 Q HN 0.450 nan 8.270 nan 0.000 0.422 88 I N 0.100 120.537 120.570 -0.220 0.000 2.286 88 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 88 I C 2.103 178.075 176.117 -0.242 0.000 1.104 88 I CA 0.813 62.000 61.300 -0.189 0.000 1.397 88 I CB -0.191 37.748 38.000 -0.102 0.000 1.072 88 I HN 0.161 nan 8.210 nan 0.000 0.417 89 I N 0.588 121.005 120.570 -0.256 0.000 2.208 89 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 89 I C 2.523 178.386 176.117 -0.424 0.000 1.097 89 I CA 1.587 62.711 61.300 -0.294 0.000 1.363 89 I CB -0.587 37.287 38.000 -0.209 0.000 1.051 89 I HN 0.223 nan 8.210 nan 0.000 0.413 90 T N 0.957 115.177 114.554 -0.558 0.000 2.746 90 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 90 T C 1.883 176.308 174.700 -0.458 0.000 1.039 90 T CA 1.346 63.084 62.100 -0.604 0.000 1.142 90 T CB -0.251 67.980 68.868 -1.062 0.000 0.866 90 T HN 0.258 nan 8.240 nan 0.000 0.444 91 I N 0.569 120.895 120.570 -0.407 0.000 2.286 91 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 91 I C 2.618 178.482 176.117 -0.421 0.000 1.115 91 I CA 0.705 61.802 61.300 -0.338 0.000 1.392 91 I CB -0.445 37.418 38.000 -0.227 0.000 1.065 91 I HN 0.325 nan 8.210 nan 0.000 0.418 92 C N 0.675 119.749 119.300 -0.376 0.000 2.432 92 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 92 C C 3.230 177.869 174.990 -0.584 0.000 1.249 92 C CA 0.921 59.717 59.018 -0.369 0.000 1.725 92 C CB -1.193 26.393 27.740 -0.257 0.000 2.028 92 C HN 0.603 nan 8.230 nan 0.000 0.477 93 A N 0.418 122.827 122.820 -0.684 0.000 1.865 93 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 93 A C 2.191 178.918 177.584 -1.428 0.000 1.191 93 A CA 2.786 54.142 52.037 -1.135 0.000 0.623 93 A CB -1.376 16.988 19.000 -1.059 0.000 0.826 93 A HN 0.566 nan 8.150 nan 0.000 0.444 94 T N -0.225 113.840 114.554 -0.814 0.000 2.665 94 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 94 T C 1.948 176.327 174.700 -0.535 0.000 1.035 94 T CA 1.750 63.550 62.100 -0.499 0.000 1.151 94 T CB -0.795 67.911 68.868 -0.270 0.000 0.862 94 T HN 0.632 nan 8.240 nan 0.000 0.438 95 G N 0.961 109.276 108.800 -0.808 0.000 2.418 95 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 95 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 95 G C 1.843 176.365 174.900 -0.630 0.000 1.158 95 G CA 0.946 45.306 45.100 -1.233 0.000 0.771 95 G HN 0.595 nan 8.290 nan 0.000 0.545 96 A N 0.612 123.144 122.820 -0.480 0.000 1.877 96 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 96 A C 2.170 179.845 177.584 0.152 0.000 1.186 96 A CA 1.602 53.596 52.037 -0.071 0.000 0.620 96 A CB -0.529 18.342 19.000 -0.215 0.000 0.822 96 A HN 0.253 nan 8.150 nan 0.000 0.443 97 F N -0.185 119.742 119.950 -0.038 0.000 2.113 97 F HA -0.075 4.451 4.527 -0.000 0.000 0.297 97 F C 2.536 178.434 175.800 0.163 0.000 1.103 97 F CA 0.678 58.720 58.000 0.070 0.000 1.248 97 F CB -1.286 37.625 39.000 -0.149 0.000 0.999 97 F HN 0.022 nan 8.300 nan 0.000 0.475 98 V N -0.742 119.290 119.914 0.197 0.000 2.358 98 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 98 V C 2.402 178.583 176.094 0.145 0.000 1.047 98 V CA 1.939 64.303 62.300 0.108 0.000 1.035 98 V CB -0.932 30.895 31.823 0.008 0.000 0.658 98 V HN 0.286 nan 8.190 nan 0.000 0.452 99 S N -1.182 114.655 115.700 0.230 0.000 2.370 99 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 99 S C 1.627 176.431 174.600 0.339 0.000 1.033 99 S CA 1.736 60.139 58.200 0.338 0.000 1.011 99 S CB -0.440 63.047 63.200 0.479 0.000 0.852 99 S HN 0.772 nan 8.310 nan 0.000 0.457 100 W N 2.182 123.621 121.300 0.231 0.000 2.358 100 W HA -0.166 4.494 4.660 0.000 0.000 0.303 100 W C 2.464 179.117 176.519 0.223 0.000 1.208 100 W CA 1.391 58.871 57.345 0.226 0.000 1.274 100 W CB -0.537 29.077 29.460 0.257 0.000 1.138 100 W HN 0.355 nan 8.180 nan 0.000 0.515 101 A N 0.181 123.327 122.820 0.544 0.000 1.933 101 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 101 A C 1.841 179.464 177.584 0.066 0.000 1.175 101 A CA 1.453 53.722 52.037 0.385 0.000 0.628 101 A CB -0.973 18.219 19.000 0.321 0.000 0.814 101 A HN 0.225 nan 8.150 nan 0.000 0.444 102 L N -0.453 120.706 121.223 -0.107 0.000 2.179 102 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 102 L C 2.425 179.168 176.870 -0.211 0.000 1.096 102 L CA 1.794 56.393 54.840 -0.401 0.000 0.779 102 L CB -1.035 40.328 42.059 -1.159 0.000 0.922 102 L HN 0.563 nan 8.230 nan 0.000 0.443 103 R N 0.018 120.498 120.500 -0.034 0.000 2.075 103 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 103 R C 2.001 178.290 176.300 -0.018 0.000 1.126 103 R CA 1.387 57.532 56.100 0.074 0.000 0.963 103 R CB -0.047 30.251 30.300 -0.003 0.000 0.858 103 R HN 0.389 nan 8.270 nan 0.000 0.435 104 E N -0.052 120.090 120.200 -0.096 0.000 2.118 104 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 104 E C 1.977 178.592 176.600 0.025 0.000 0.992 104 E CA 1.625 57.993 56.400 -0.053 0.000 0.804 104 E CB 0.019 29.710 29.700 -0.015 0.000 0.741 104 E HN 0.198 nan 8.360 nan 0.000 0.458 105 V N 1.500 121.421 119.914 0.012 0.000 2.343 105 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 105 V C 2.085 178.225 176.094 0.077 0.000 1.051 105 V CA 1.830 64.139 62.300 0.016 0.000 1.036 105 V CB -0.470 31.259 31.823 -0.157 0.000 0.654 105 V HN 0.240 nan 8.190 nan 0.000 0.451 106 E N -0.077 120.161 120.200 0.062 0.000 2.085 106 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 106 E C 2.196 178.751 176.600 -0.076 0.000 0.994 106 E CA 1.620 58.061 56.400 0.067 0.000 0.801 106 E CB -0.227 29.593 29.700 0.199 0.000 0.743 106 E HN 0.567 nan 8.360 nan 0.000 0.453 107 I N 0.745 121.240 120.570 -0.125 0.000 2.179 107 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 107 I C 2.550 178.635 176.117 -0.053 0.000 1.088 107 I CA 0.748 61.937 61.300 -0.186 0.000 1.357 107 I CB -0.362 37.560 38.000 -0.129 0.000 1.051 107 I HN 0.251 nan 8.210 nan 0.000 0.409 108 C N 0.606 119.935 119.300 0.047 0.000 2.398 108 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 108 C C 2.922 177.954 174.990 0.071 0.000 1.222 108 C CA 1.003 60.078 59.018 0.095 0.000 1.746 108 C CB -1.330 26.571 27.740 0.267 0.000 2.039 108 C HN 0.435 nan 8.230 nan 0.000 0.470 109 R N 0.651 121.226 120.500 0.124 0.000 2.092 109 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 109 R C 2.333 178.659 176.300 0.044 0.000 1.119 109 R CA 1.104 57.265 56.100 0.101 0.000 0.970 109 R CB -0.290 30.098 30.300 0.147 0.000 0.864 109 R HN 0.541 nan 8.270 nan 0.000 0.440 110 K N 0.901 121.304 120.400 0.006 0.000 2.097 110 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 110 K C 1.613 178.246 176.600 0.055 0.000 1.049 110 K CA 1.139 57.433 56.287 0.012 0.000 0.933 110 K CB 0.058 32.515 32.500 -0.072 0.000 0.717 110 K HN 0.159 nan 8.250 nan 0.000 0.442 111 L N 0.010 121.252 121.223 0.031 0.000 2.599 111 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 111 L C 0.934 177.825 176.870 0.036 0.000 1.141 111 L CA 0.400 55.264 54.840 0.040 0.000 0.877 111 L CB 0.023 42.071 42.059 -0.020 0.000 1.009 111 L HN 0.466 nan 8.230 nan 0.000 0.447 112 G N 1.847 110.659 108.800 0.020 0.000 2.283 112 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 112 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 112 G C 0.309 175.183 174.900 -0.043 0.000 1.029 112 G CA 0.863 45.958 45.100 -0.008 0.000 0.840 112 G HN 0.539 nan 8.290 nan 0.000 0.505 113 I N -2.394 118.142 120.570 -0.057 0.000 2.924 113 I HA 0.872 5.042 4.170 -0.000 0.000 0.316 113 I C 0.966 177.007 176.117 -0.126 0.000 1.014 113 I CA -0.872 60.388 61.300 -0.068 0.000 1.106 113 I CB 1.346 39.322 38.000 -0.040 0.000 1.311 113 I HN 0.151 nan 8.210 nan 0.000 0.502 114 G N 1.484 110.249 108.800 -0.059 0.000 2.614 114 G HA2 0.113 4.073 3.960 -0.000 0.000 0.239 114 G HA3 0.113 4.073 3.960 -0.000 0.000 0.239 114 G C -0.446 174.486 174.900 0.053 0.000 1.240 114 G CA -0.289 44.801 45.100 -0.017 0.000 0.842 114 G HN 0.687 nan 8.290 nan 0.000 0.584 115 Y N 0.134 120.466 120.300 0.054 0.000 2.465 115 Y HA 0.104 4.654 4.550 0.000 0.000 0.311 115 Y C 2.155 178.088 175.900 0.055 0.000 1.204 115 Y CA -0.243 57.875 58.100 0.031 0.000 1.272 115 Y CB -0.613 37.836 38.460 -0.018 0.000 1.083 115 Y HN 0.646 nan 8.280 nan 0.000 0.508 116 H N -1.024 118.137 119.070 0.152 0.000 2.422 116 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 116 H C 2.042 177.511 175.328 0.234 0.000 1.098 116 H CA 1.787 57.919 56.048 0.141 0.000 1.315 116 H CB -0.261 29.528 29.762 0.046 0.000 1.382 116 H HN 0.356 nan 8.280 nan 0.000 0.523 117 I N 0.604 121.367 120.570 0.323 0.000 2.162 117 I HA -0.124 4.046 4.170 -0.000 0.000 0.238 117 I C -0.446 175.856 176.117 0.308 0.000 1.076 117 I CA 0.684 62.141 61.300 0.261 0.000 1.353 117 I CB -0.972 37.135 38.000 0.178 0.000 1.063 117 I HN 0.223 nan 8.210 nan 0.000 0.408 118 P HA -0.220 nan 4.420 nan 0.000 0.218 118 P C 1.793 179.296 177.300 0.337 0.000 1.149 118 P CA 1.555 64.856 63.100 0.335 0.000 0.817 118 P CB -0.232 31.599 31.700 0.220 0.000 0.785 119 F N 1.558 121.619 119.950 0.185 0.000 2.095 119 F HA -0.168 4.360 4.527 0.000 0.000 0.298 119 F C 2.332 178.299 175.800 0.278 0.000 1.104 119 F CA 1.920 60.033 58.000 0.188 0.000 1.232 119 F CB -0.769 38.307 39.000 0.126 0.000 0.987 119 F HN -0.081 nan 8.300 nan 0.000 0.475 120 A N -0.033 123.006 122.820 0.364 0.000 1.898 120 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 120 A C 2.100 179.838 177.584 0.256 0.000 1.181 120 A CA 1.493 53.647 52.037 0.194 0.000 0.620 120 A CB -1.557 17.549 19.000 0.175 0.000 0.819 120 A HN 0.535 nan 8.150 nan 0.000 0.442 121 F N 1.382 121.412 119.950 0.133 0.000 2.171 121 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 121 F C 2.414 178.273 175.800 0.098 0.000 1.090 121 F CA 0.716 58.781 58.000 0.109 0.000 1.293 121 F CB -0.750 38.331 39.000 0.136 0.000 1.013 121 F HN 0.243 nan 8.300 nan 0.000 0.486 122 A N -0.223 122.569 122.820 -0.046 0.000 2.024 122 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 122 A C 2.079 179.564 177.584 -0.164 0.000 1.164 122 A CA 1.596 53.507 52.037 -0.211 0.000 0.643 122 A CB -1.498 17.396 19.000 -0.177 0.000 0.806 122 A HN 0.389 nan 8.150 nan 0.000 0.451 123 F N 0.091 119.913 119.950 -0.214 0.000 2.134 123 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 123 F C 2.758 178.511 175.800 -0.079 0.000 1.097 123 F CA 0.891 58.817 58.000 -0.123 0.000 1.264 123 F CB -0.732 38.218 39.000 -0.083 0.000 1.001 123 F HN 0.262 nan 8.300 nan 0.000 0.479 124 A N 0.156 123.031 122.820 0.092 0.000 1.898 124 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 124 A C 2.268 179.796 177.584 -0.092 0.000 1.181 124 A CA 1.493 53.546 52.037 0.027 0.000 0.620 124 A CB -1.081 17.958 19.000 0.064 0.000 0.819 124 A HN 0.376 nan 8.150 nan 0.000 0.442 125 I N -0.676 119.723 120.570 -0.284 0.000 2.286 125 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 125 I C 2.157 178.260 176.117 -0.024 0.000 1.115 125 I CA 0.683 61.850 61.300 -0.221 0.000 1.392 125 I CB -0.227 37.556 38.000 -0.361 0.000 1.065 125 I HN 0.214 nan 8.210 nan 0.000 0.418 126 L N 0.653 121.842 121.223 -0.057 0.000 2.093 126 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 126 L C 2.718 179.619 176.870 0.051 0.000 1.085 126 L CA 2.016 56.857 54.840 0.002 0.000 0.755 126 L CB -1.475 40.528 42.059 -0.094 0.000 0.904 126 L HN 0.193 nan 8.230 nan 0.000 0.435 127 A N -1.324 121.535 122.820 0.065 0.000 1.883 127 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 127 A C 2.336 180.006 177.584 0.144 0.000 1.186 127 A CA 1.868 53.971 52.037 0.111 0.000 0.624 127 A CB -1.113 17.970 19.000 0.137 0.000 0.822 127 A HN 0.492 nan 8.150 nan 0.000 0.444 128 Y N 0.041 120.365 120.300 0.040 0.000 2.128 128 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 128 Y C 1.939 177.859 175.900 0.033 0.000 1.154 128 Y CA 1.861 60.024 58.100 0.105 0.000 1.149 128 Y CB -0.359 38.165 38.460 0.106 0.000 0.976 128 Y HN 0.187 nan 8.280 nan 0.000 0.505 129 L N 0.132 121.269 121.223 -0.143 0.000 2.083 129 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 129 L C 2.462 178.939 176.870 -0.655 0.000 1.083 129 L CA 2.265 56.776 54.840 -0.548 0.000 0.752 129 L CB -1.631 40.025 42.059 -0.671 0.000 0.899 129 L HN 0.290 nan 8.230 nan 0.000 0.433 130 T N -0.154 114.258 114.554 -0.237 0.000 2.624 130 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 130 T C 1.992 176.741 174.700 0.082 0.000 1.041 130 T CA 1.672 63.822 62.100 0.083 0.000 1.159 130 T CB -0.304 68.673 68.868 0.182 0.000 0.863 130 T HN 0.244 nan 8.240 nan 0.000 0.434 131 L N 0.971 122.243 121.223 0.081 0.000 2.109 131 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 131 L C 2.596 179.530 176.870 0.107 0.000 1.086 131 L CA 0.857 55.812 54.840 0.191 0.000 0.760 131 L CB -0.502 41.750 42.059 0.321 0.000 0.910 131 L HN 0.273 nan 8.230 nan 0.000 0.437 132 V N -4.463 115.380 119.914 -0.118 0.000 3.644 132 V HA 0.112 4.232 4.120 -0.000 0.000 0.267 132 V C 1.437 177.594 176.094 0.106 0.000 1.277 132 V CA 0.353 62.605 62.300 -0.081 0.000 1.096 132 V CB 0.707 32.244 31.823 -0.478 0.000 0.828 132 V HN 0.297 nan 8.190 nan 0.000 0.446 133 L N -2.015 119.186 121.223 -0.036 0.000 2.678 133 L HA 0.529 4.869 4.340 -0.000 0.000 0.187 133 L C 1.942 178.919 176.870 0.178 0.000 1.073 133 L CA 1.113 56.003 54.840 0.082 0.000 0.883 133 L CB -0.176 41.757 42.059 -0.210 0.000 1.501 133 L HN 0.068 nan 8.230 nan 0.000 0.488 134 F N 0.821 120.841 119.950 0.116 0.000 2.128 134 F HA 0.080 4.607 4.527 -0.000 0.000 0.295 134 F C 2.812 178.658 175.800 0.077 0.000 1.100 134 F CA 1.629 59.676 58.000 0.078 0.000 1.260 134 F CB -1.026 38.001 39.000 0.045 0.000 1.009 134 F HN 0.080 nan 8.300 nan 0.000 0.476 135 R N 0.461 121.130 120.500 0.282 0.000 2.062 135 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 135 R C -0.573 175.831 176.300 0.174 0.000 1.136 135 R CA 1.600 57.827 56.100 0.211 0.000 0.948 135 R CB -1.472 28.966 30.300 0.231 0.000 0.845 135 R HN 0.112 nan 8.270 nan 0.000 0.430 136 P HA -0.154 nan 4.420 nan 0.000 0.217 136 P C 1.273 178.568 177.300 -0.008 0.000 1.148 136 P CA 1.085 64.295 63.100 0.183 0.000 0.828 136 P CB 0.068 31.917 31.700 0.249 0.000 0.783 137 V N -1.309 118.591 119.914 -0.023 0.000 2.323 137 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 137 V C 2.351 178.423 176.094 -0.037 0.000 1.041 137 V CA 1.754 63.987 62.300 -0.111 0.000 1.025 137 V CB -0.944 30.879 31.823 -0.001 0.000 0.656 137 V HN 0.096 nan 8.190 nan 0.000 0.451 138 M N -1.327 118.290 119.600 0.030 0.000 2.213 138 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 138 M C 2.081 178.381 176.300 0.001 0.000 1.062 138 M CA 1.875 57.188 55.300 0.022 0.000 1.105 138 M CB -0.241 32.388 32.600 0.048 0.000 1.385 138 M HN 0.284 nan 8.290 nan 0.000 0.417 139 M N -1.306 118.295 119.600 0.002 0.000 2.506 139 M HA 0.105 4.585 4.480 -0.000 0.000 0.260 139 M C 1.210 177.558 176.300 0.080 0.000 1.104 139 M CA 0.843 56.124 55.300 -0.032 0.000 1.112 139 M CB 0.290 32.758 32.600 -0.220 0.000 1.401 139 M HN 0.539 nan 8.290 nan 0.000 0.473 140 G N 0.930 109.749 108.800 0.032 0.000 2.141 140 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.231 140 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.231 140 G C -0.053 174.795 174.900 -0.087 0.000 0.984 140 G CA -0.001 45.079 45.100 -0.032 0.000 0.660 140 G HN 0.748 nan 8.290 nan 0.000 0.525 141 A N -1.624 121.157 122.820 -0.065 0.000 2.566 141 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 141 A C 0.350 177.815 177.584 -0.197 0.000 1.059 141 A CA 0.171 52.070 52.037 -0.229 0.000 0.691 141 A CB 0.145 18.984 19.000 -0.267 0.000 1.282 141 A HN 0.602 nan 8.150 nan 0.000 0.401 142 W N 1.703 122.965 121.300 -0.064 0.000 2.350 142 W HA -0.031 4.629 4.660 -0.000 0.000 0.289 142 W C 2.118 178.429 176.519 -0.346 0.000 1.215 142 W CA 1.167 58.408 57.345 -0.173 0.000 1.236 142 W CB 0.178 29.517 29.460 -0.203 0.000 1.130 142 W HN 0.899 nan 8.180 nan 0.000 0.541 143 G N -0.787 107.924 108.800 -0.149 0.000 2.535 143 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 143 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 143 G C 0.793 175.593 174.900 -0.168 0.000 1.122 143 G CA 0.479 45.428 45.100 -0.252 0.000 0.769 143 G HN 0.281 nan 8.290 nan 0.000 0.549 144 Y N 0.988 121.329 120.300 0.069 0.000 2.583 144 Y HA 0.424 4.974 4.550 -0.000 0.000 0.293 144 Y C 1.980 178.106 175.900 0.377 0.000 1.157 144 Y CA -0.668 57.562 58.100 0.217 0.000 1.315 144 Y CB -0.375 38.193 38.460 0.180 0.000 1.021 144 Y HN 0.240 nan 8.280 nan 0.000 0.536 145 A N 0.571 123.518 122.820 0.211 0.000 2.313 145 A HA 0.436 4.756 4.320 -0.000 0.000 0.261 145 A C -0.143 177.256 177.584 -0.309 0.000 1.090 145 A CA -0.591 51.441 52.037 -0.009 0.000 0.807 145 A CB -0.299 18.580 19.000 -0.202 0.000 1.055 145 A HN 0.281 nan 8.150 nan 0.000 0.492 146 F N 0.226 119.709 119.950 -0.778 0.000 2.371 146 F HA 0.690 5.217 4.527 -0.000 0.000 0.329 146 F C -2.419 173.119 175.800 -0.436 0.000 1.107 146 F CA -3.023 54.283 58.000 -1.155 0.000 1.137 146 F CB 0.192 38.300 39.000 -1.486 0.000 1.214 146 F HN 0.270 nan 8.300 nan 0.000 0.536 147 P HA 0.141 nan 4.420 nan 0.000 0.282 147 P C -1.601 175.741 177.300 0.071 0.000 1.259 147 P CA -0.318 62.675 63.100 -0.178 0.000 0.826 147 P CB 0.695 32.336 31.700 -0.098 0.000 1.064 148 Y N 0.641 120.987 120.300 0.077 0.000 2.650 148 Y HA 0.594 5.144 4.550 0.000 0.000 0.343 148 Y C 1.305 177.171 175.900 -0.057 0.000 1.078 148 Y CA -0.394 57.721 58.100 0.024 0.000 1.356 148 Y CB -0.128 38.303 38.460 -0.048 0.000 1.204 148 Y HN 0.490 nan 8.280 nan 0.000 0.508 149 G N 0.916 109.792 108.800 0.127 0.000 2.703 149 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 149 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 149 G C -0.122 174.841 174.900 0.104 0.000 1.451 149 G CA -0.729 44.407 45.100 0.060 0.000 0.869 149 G HN 0.331 nan 8.290 nan 0.000 0.516 150 I N -0.592 120.008 120.570 0.050 0.000 2.163 150 I HA 0.025 4.195 4.170 -0.000 0.000 0.240 150 I C 2.070 178.170 176.117 -0.029 0.000 1.081 150 I CA 1.451 62.709 61.300 -0.070 0.000 1.353 150 I CB -0.085 37.779 38.000 -0.227 0.000 1.054 150 I HN 0.677 nan 8.210 nan 0.000 0.407 151 W N -0.176 121.243 121.300 0.199 0.000 2.539 151 W HA -0.063 4.597 4.660 0.000 0.000 0.281 151 W C 2.816 179.449 176.519 0.191 0.000 1.220 151 W CA 1.101 58.549 57.345 0.172 0.000 1.332 151 W CB -0.870 28.664 29.460 0.124 0.000 1.095 151 W HN 0.107 nan 8.180 nan 0.000 0.571 152 T N -1.731 113.066 114.554 0.404 0.000 2.833 152 T HA -0.337 4.013 4.350 -0.000 0.000 0.269 152 T C 1.748 176.673 174.700 0.374 0.000 1.054 152 T CA 1.758 64.067 62.100 0.347 0.000 1.135 152 T CB -0.880 68.134 68.868 0.243 0.000 0.869 152 T HN 0.372 nan 8.240 nan 0.000 0.466 153 H N 1.264 120.470 119.070 0.226 0.000 2.421 153 H HA 0.052 4.608 4.556 0.000 0.000 0.298 153 H C 1.942 177.426 175.328 0.260 0.000 1.087 153 H CA 0.965 57.154 56.048 0.234 0.000 1.330 153 H CB -0.684 29.180 29.762 0.170 0.000 1.388 153 H HN 0.324 nan 8.280 nan 0.000 0.526 154 L N 1.630 122.818 121.223 -0.058 0.000 2.109 154 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 154 L C 2.155 179.122 176.870 0.162 0.000 1.086 154 L CA 1.537 56.362 54.840 -0.024 0.000 0.760 154 L CB -0.659 41.448 42.059 0.080 0.000 0.910 154 L HN 0.155 nan 8.230 nan 0.000 0.437 155 D N -1.622 118.929 120.400 0.251 0.000 2.123 155 D HA -0.275 4.365 4.640 -0.000 0.000 0.196 155 D C 1.932 178.383 176.300 0.252 0.000 0.992 155 D CA 1.109 55.253 54.000 0.240 0.000 0.833 155 D CB -0.320 40.637 40.800 0.262 0.000 0.954 155 D HN 0.474 nan 8.370 nan 0.000 0.455 156 W N 1.173 122.547 121.300 0.124 0.000 2.363 156 W HA -0.181 4.479 4.660 0.000 0.000 0.296 156 W C 2.004 178.558 176.519 0.058 0.000 1.212 156 W CA 1.024 58.444 57.345 0.125 0.000 1.260 156 W CB -0.121 29.459 29.460 0.200 0.000 1.131 156 W HN -0.240 nan 8.180 nan 0.000 0.530 157 V N -0.113 119.962 119.914 0.269 0.000 2.307 157 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 157 V C 2.448 178.430 176.094 -0.187 0.000 1.045 157 V CA 2.140 64.429 62.300 -0.018 0.000 1.024 157 V CB -1.184 30.671 31.823 0.053 0.000 0.651 157 V HN 0.273 nan 8.190 nan 0.000 0.449 158 S N 0.058 115.734 115.700 -0.040 0.000 2.348 158 S HA -0.231 4.239 4.470 -0.000 0.000 0.221 158 S C 1.829 176.441 174.600 0.021 0.000 1.033 158 S CA 2.292 60.500 58.200 0.013 0.000 1.010 158 S CB -0.526 62.759 63.200 0.142 0.000 0.891 158 S HN 0.741 nan 8.310 nan 0.000 0.442 159 N N -0.354 118.340 118.700 -0.010 0.000 2.120 159 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 159 N C 1.699 177.122 175.510 -0.145 0.000 1.024 159 N CA 1.663 54.698 53.050 -0.025 0.000 0.852 159 N CB -0.250 38.225 38.487 -0.020 0.000 1.003 159 N HN 0.337 nan 8.380 nan 0.000 0.424 160 T N -0.158 114.167 114.554 -0.382 0.000 2.746 160 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 160 T C 1.984 176.525 174.700 -0.266 0.000 1.039 160 T CA 1.324 63.150 62.100 -0.457 0.000 1.142 160 T CB -0.643 67.602 68.868 -1.038 0.000 0.866 160 T HN 0.417 nan 8.240 nan 0.000 0.444 161 G N -0.184 108.360 108.800 -0.426 0.000 2.402 161 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 161 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 161 G C 1.144 176.019 174.900 -0.041 0.000 1.162 161 G CA 0.384 45.211 45.100 -0.455 0.000 0.777 161 G HN 0.476 nan 8.290 nan 0.000 0.539 162 Y N 1.352 121.653 120.300 0.001 0.000 2.561 162 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 162 Y C 3.045 178.931 175.900 -0.023 0.000 1.141 162 Y CA 0.914 59.034 58.100 0.033 0.000 1.303 162 Y CB -0.398 38.060 38.460 -0.003 0.000 1.015 162 Y HN 0.097 nan 8.280 nan 0.000 0.547 163 T N -0.907 113.630 114.554 -0.028 0.000 2.897 163 T HA -0.221 4.129 4.350 -0.000 0.000 0.271 163 T C 0.387 174.759 174.700 -0.547 0.000 1.084 163 T CA 1.573 63.456 62.100 -0.363 0.000 1.123 163 T CB -0.394 68.095 68.868 -0.632 0.000 0.865 163 T HN 0.394 nan 8.240 nan 0.000 0.496 164 Y N 0.148 120.599 120.300 0.252 0.000 2.706 164 Y HA 0.485 5.035 4.550 0.000 0.000 0.255 164 Y C 1.425 177.536 175.900 0.352 0.000 1.163 164 Y CA -0.385 57.906 58.100 0.318 0.000 1.174 164 Y CB 0.172 38.935 38.460 0.504 0.000 1.200 164 Y HN 0.287 nan 8.280 nan 0.000 0.544 165 G N 1.223 110.235 108.800 0.353 0.000 2.542 165 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.235 165 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.235 165 G C -0.510 174.620 174.900 0.383 0.000 1.286 165 G CA -0.492 44.819 45.100 0.352 0.000 0.904 165 G HN 0.331 nan 8.290 nan 0.000 0.577 166 N N 0.973 119.889 118.700 0.360 0.000 2.416 166 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 166 N C 1.020 176.679 175.510 0.247 0.000 1.245 166 N CA 0.108 53.309 53.050 0.250 0.000 0.940 166 N CB -0.151 38.526 38.487 0.316 0.000 1.175 166 N HN 0.506 nan 8.380 nan 0.000 0.483 167 F N 3.187 123.047 119.950 -0.150 0.000 2.494 167 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 167 F C 1.647 177.257 175.800 -0.317 0.000 1.106 167 F CA 0.860 58.747 58.000 -0.189 0.000 1.452 167 F CB 0.055 38.838 39.000 -0.362 0.000 1.085 167 F HN 0.748 nan 8.300 nan 0.000 0.569 168 H N -2.273 116.711 119.070 -0.143 0.000 2.460 168 H HA -0.237 4.319 4.556 -0.000 0.000 0.297 168 H C 1.287 176.399 175.328 -0.360 0.000 1.103 168 H CA 1.519 57.426 56.048 -0.236 0.000 1.292 168 H CB -0.157 29.439 29.762 -0.278 0.000 1.376 168 H HN 0.345 nan 8.280 nan 0.000 0.531 169 Y N 0.467 120.756 120.300 -0.018 0.000 2.546 169 Y HA -0.057 4.493 4.550 0.000 0.000 0.287 169 Y C 0.846 176.695 175.900 -0.085 0.000 1.158 169 Y CA -0.095 58.068 58.100 0.105 0.000 1.307 169 Y CB -0.145 38.496 38.460 0.302 0.000 1.036 169 Y HN 0.175 nan 8.280 nan 0.000 0.532 170 N N 2.767 120.995 118.700 -0.787 0.000 2.429 170 N HA -0.048 4.692 4.740 -0.000 0.000 0.271 170 N C -1.742 173.224 175.510 -0.906 0.000 1.272 170 N CA -0.886 51.083 53.050 -1.802 0.000 0.921 170 N CB 0.824 37.892 38.487 -2.364 0.000 1.128 170 N HN -0.007 nan 8.380 nan 0.000 0.481 171 P HA -0.105 nan 4.420 nan 0.000 0.222 171 P C 0.691 177.769 177.300 -0.371 0.000 1.153 171 P CA 0.821 63.641 63.100 -0.467 0.000 0.798 171 P CB 0.122 31.310 31.700 -0.854 0.000 0.796 172 A N -0.270 122.284 122.820 -0.443 0.000 2.015 172 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 172 A C 2.369 179.912 177.584 -0.069 0.000 1.163 172 A CA 1.189 53.135 52.037 -0.151 0.000 0.646 172 A CB -1.811 17.138 19.000 -0.085 0.000 0.806 172 A HN 0.231 nan 8.150 nan 0.000 0.448 173 H N -0.773 118.120 119.070 -0.294 0.000 2.436 173 H HA 0.085 4.641 4.556 0.000 0.000 0.294 173 H C 1.864 177.092 175.328 -0.166 0.000 1.048 173 H CA 1.544 57.483 56.048 -0.182 0.000 1.353 173 H CB -0.044 29.533 29.762 -0.309 0.000 1.414 173 H HN 0.472 nan 8.280 nan 0.000 0.536 174 M N -0.087 119.439 119.600 -0.123 0.000 2.200 174 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 174 M C 2.417 178.571 176.300 -0.242 0.000 1.066 174 M CA 1.148 56.342 55.300 -0.176 0.000 1.127 174 M CB 0.029 32.554 32.600 -0.126 0.000 1.379 174 M HN 0.190 nan 8.290 nan 0.000 0.420 175 I N -0.028 120.389 120.570 -0.255 0.000 2.202 175 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 175 I C 2.742 178.719 176.117 -0.233 0.000 1.091 175 I CA 1.091 62.162 61.300 -0.381 0.000 1.368 175 I CB -0.640 36.994 38.000 -0.610 0.000 1.058 175 I HN 0.234 nan 8.210 nan 0.000 0.410 176 A N 1.487 124.281 122.820 -0.043 0.000 1.859 176 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 176 A C 2.327 179.968 177.584 0.095 0.000 1.198 176 A CA 1.891 54.023 52.037 0.158 0.000 0.629 176 A CB -1.071 18.048 19.000 0.199 0.000 0.830 176 A HN 0.389 nan 8.150 nan 0.000 0.446 177 I N -0.162 120.325 120.570 -0.138 0.000 2.194 177 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 177 I C 2.675 178.530 176.117 -0.438 0.000 1.093 177 I CA 1.716 62.803 61.300 -0.354 0.000 1.355 177 I CB -0.380 37.265 38.000 -0.593 0.000 1.046 177 I HN 0.280 nan 8.210 nan 0.000 0.413 178 S N 0.405 115.895 115.700 -0.351 0.000 2.383 178 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 178 S C 1.790 176.254 174.600 -0.228 0.000 1.026 178 S CA 1.285 59.290 58.200 -0.325 0.000 0.981 178 S CB -0.308 62.651 63.200 -0.403 0.000 0.818 178 S HN 0.255 nan 8.310 nan 0.000 0.472 179 F N 0.855 120.721 119.950 -0.140 0.000 2.146 179 F HA 0.048 4.575 4.527 0.000 0.000 0.298 179 F C 1.856 177.583 175.800 -0.122 0.000 1.096 179 F CA 0.496 58.416 58.000 -0.135 0.000 1.275 179 F CB -0.868 38.027 39.000 -0.175 0.000 1.008 179 F HN 0.126 nan 8.300 nan 0.000 0.480 180 F N -0.710 119.314 119.950 0.124 0.000 2.091 180 F HA -0.267 4.260 4.527 0.000 0.000 0.299 180 F C 2.330 178.260 175.800 0.216 0.000 1.103 180 F CA 1.435 59.495 58.000 0.100 0.000 1.228 180 F CB -1.095 37.902 39.000 -0.005 0.000 0.984 180 F HN -0.113 nan 8.300 nan 0.000 0.477 181 F N -0.105 119.972 119.950 0.211 0.000 2.186 181 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 181 F C 2.597 178.445 175.800 0.080 0.000 1.090 181 F CA 1.379 59.445 58.000 0.110 0.000 1.307 181 F CB -1.853 37.172 39.000 0.042 0.000 1.019 181 F HN -0.105 nan 8.300 nan 0.000 0.489 182 T N -0.206 114.503 114.554 0.258 0.000 2.777 182 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 182 T C 2.050 176.843 174.700 0.155 0.000 1.040 182 T CA 1.233 63.427 62.100 0.158 0.000 1.141 182 T CB -0.429 68.488 68.868 0.082 0.000 0.868 182 T HN 0.279 nan 8.240 nan 0.000 0.444 183 N N 1.324 120.126 118.700 0.169 0.000 2.069 183 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 183 N C 2.098 177.690 175.510 0.136 0.000 1.031 183 N CA 1.632 54.760 53.050 0.131 0.000 0.852 183 N CB -0.201 38.347 38.487 0.101 0.000 1.018 183 N HN 0.389 nan 8.380 nan 0.000 0.423 184 A N 1.329 124.257 122.820 0.180 0.000 1.933 184 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 184 A C 2.213 179.864 177.584 0.111 0.000 1.175 184 A CA 1.003 53.130 52.037 0.150 0.000 0.628 184 A CB -0.708 18.393 19.000 0.169 0.000 0.814 184 A HN 0.409 nan 8.150 nan 0.000 0.444 185 L N -0.029 121.263 121.223 0.115 0.000 1.989 185 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 185 L C 2.569 179.500 176.870 0.102 0.000 1.071 185 L CA 2.554 57.453 54.840 0.098 0.000 0.749 185 L CB -0.973 41.145 42.059 0.100 0.000 0.890 185 L HN 0.301 nan 8.230 nan 0.000 0.431 186 A N -0.735 122.141 122.820 0.093 0.000 1.933 186 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 186 A C 2.252 179.874 177.584 0.063 0.000 1.175 186 A CA 1.795 53.871 52.037 0.064 0.000 0.628 186 A CB -1.002 18.019 19.000 0.036 0.000 0.814 186 A HN 0.521 nan 8.150 nan 0.000 0.444 187 L N -0.155 121.113 121.223 0.075 0.000 2.017 187 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 187 L C 2.758 179.682 176.870 0.091 0.000 1.073 187 L CA 2.170 57.063 54.840 0.088 0.000 0.745 187 L CB -0.887 41.224 42.059 0.088 0.000 0.894 187 L HN 0.362 nan 8.230 nan 0.000 0.432 188 A N -0.453 122.416 122.820 0.082 0.000 1.873 188 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 188 A C 2.278 179.908 177.584 0.077 0.000 1.193 188 A CA 2.407 54.487 52.037 0.071 0.000 0.629 188 A CB -1.086 17.955 19.000 0.070 0.000 0.826 188 A HN 0.509 nan 8.150 nan 0.000 0.447 189 L N -1.957 119.329 121.223 0.105 0.000 2.056 189 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 189 L C 2.669 179.580 176.870 0.068 0.000 1.078 189 L CA 1.718 56.637 54.840 0.132 0.000 0.749 189 L CB -0.704 41.468 42.059 0.187 0.000 0.901 189 L HN 0.649 nan 8.230 nan 0.000 0.433 190 H N 0.190 119.226 119.070 -0.058 0.000 2.293 190 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 190 H C 2.091 177.386 175.328 -0.055 0.000 1.082 190 H CA 1.745 57.730 56.048 -0.105 0.000 1.308 190 H CB -0.519 29.150 29.762 -0.155 0.000 1.375 190 H HN 0.189 nan 8.280 nan 0.000 0.495 191 G N 0.077 108.822 108.800 -0.092 0.000 2.491 191 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 191 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 191 G C 1.951 176.775 174.900 -0.126 0.000 1.180 191 G CA 1.533 46.556 45.100 -0.128 0.000 0.774 191 G HN 0.655 nan 8.290 nan 0.000 0.562 192 A N 0.057 122.839 122.820 -0.064 0.000 1.933 192 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 192 A C 2.378 179.896 177.584 -0.110 0.000 1.175 192 A CA 1.806 53.806 52.037 -0.062 0.000 0.628 192 A CB -0.409 18.587 19.000 -0.008 0.000 0.814 192 A HN 0.444 nan 8.150 nan 0.000 0.444 193 L N -0.210 120.948 121.223 -0.108 0.000 2.023 193 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 193 L C 2.427 179.203 176.870 -0.157 0.000 1.073 193 L CA 1.819 56.583 54.840 -0.127 0.000 0.745 193 L CB -0.660 41.373 42.059 -0.044 0.000 0.900 193 L HN 0.145 nan 8.230 nan 0.000 0.435 194 V N -0.082 119.707 119.914 -0.209 0.000 2.282 194 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 194 V C 2.596 178.606 176.094 -0.140 0.000 1.057 194 V CA 2.233 64.420 62.300 -0.190 0.000 1.032 194 V CB -0.633 31.017 31.823 -0.288 0.000 0.645 194 V HN 0.441 nan 8.190 nan 0.000 0.447 195 L N 0.584 121.724 121.223 -0.138 0.000 2.156 195 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 195 L C 2.687 179.492 176.870 -0.108 0.000 1.095 195 L CA 1.614 56.391 54.840 -0.105 0.000 0.770 195 L CB -0.630 41.377 42.059 -0.087 0.000 0.914 195 L HN 0.569 nan 8.230 nan 0.000 0.439 196 S N -0.053 115.564 115.700 -0.137 0.000 2.402 196 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 196 S C 2.076 176.588 174.600 -0.147 0.000 1.021 196 S CA 0.765 58.869 58.200 -0.160 0.000 0.974 196 S CB -0.219 62.828 63.200 -0.254 0.000 0.800 196 S HN 0.336 nan 8.310 nan 0.000 0.484 197 A N 1.624 124.364 122.820 -0.133 0.000 1.930 197 A HA 0.558 4.878 4.320 -0.000 0.000 0.215 197 A C 2.425 179.946 177.584 -0.104 0.000 1.176 197 A CA 1.194 53.162 52.037 -0.115 0.000 0.632 197 A CB -1.157 17.796 19.000 -0.078 0.000 0.819 197 A HN 0.819 nan 8.150 nan 0.000 0.445 198 A N -0.507 122.260 122.820 -0.088 0.000 2.021 198 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 198 A C 0.808 178.351 177.584 -0.068 0.000 1.163 198 A CA 0.539 52.533 52.037 -0.071 0.000 0.676 198 A CB -0.090 18.873 19.000 -0.062 0.000 0.818 198 A HN 0.480 nan 8.150 nan 0.000 0.453 199 N N 1.149 119.805 118.700 -0.074 0.000 2.844 199 N HA 0.253 4.993 4.740 -0.000 0.000 0.268 199 N C -2.987 172.480 175.510 -0.072 0.000 1.574 199 N CA -0.842 52.169 53.050 -0.064 0.000 0.838 199 N CB 1.355 39.809 38.487 -0.055 0.000 1.177 199 N HN 0.316 nan 8.380 nan 0.000 0.495 200 P HA 0.152 nan 4.420 nan 0.000 0.289 200 P C 0.113 177.378 177.300 -0.058 0.000 1.299 200 P CA -0.256 62.796 63.100 -0.080 0.000 0.766 200 P CB 1.255 32.897 31.700 -0.096 0.000 1.226 201 E N -0.260 119.910 120.200 -0.049 0.000 2.459 201 E HA -0.052 4.298 4.350 -0.000 0.000 0.264 201 E C 0.511 177.093 176.600 -0.029 0.000 1.055 201 E CA 0.152 56.532 56.400 -0.033 0.000 0.957 201 E CB 0.214 29.900 29.700 -0.023 0.000 0.952 201 E HN 0.242 nan 8.360 nan 0.000 0.448 202 K N 1.012 121.398 120.400 -0.023 0.000 2.504 202 K HA -0.126 4.194 4.320 -0.000 0.000 0.278 202 K C 0.763 177.352 176.600 -0.018 0.000 1.025 202 K CA 1.113 57.388 56.287 -0.019 0.000 1.093 202 K CB -0.135 32.356 32.500 -0.014 0.000 0.873 202 K HN 0.769 nan 8.250 nan 0.000 0.483 203 G N 3.268 112.056 108.800 -0.019 0.000 2.225 203 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 203 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 203 G C -0.128 174.759 174.900 -0.021 0.000 0.988 203 G CA 0.232 45.322 45.100 -0.017 0.000 0.625 203 G HN 0.601 nan 8.290 nan 0.000 0.527 204 K N 1.004 121.388 120.400 -0.028 0.000 2.126 204 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 204 K C 0.335 176.908 176.600 -0.044 0.000 1.007 204 K CA -0.478 55.788 56.287 -0.035 0.000 0.928 204 K CB 0.949 33.423 32.500 -0.042 0.000 1.013 204 K HN 0.435 nan 8.250 nan 0.000 0.473 205 E N 1.419 121.591 120.200 -0.048 0.000 2.383 205 E HA 0.053 4.403 4.350 -0.000 0.000 0.264 205 E C -0.125 176.422 176.600 -0.087 0.000 1.050 205 E CA -0.186 56.182 56.400 -0.054 0.000 0.896 205 E CB 0.549 30.224 29.700 -0.041 0.000 0.982 205 E HN 0.270 nan 8.360 nan 0.000 0.424 206 M N 2.273 121.827 119.600 -0.077 0.000 2.240 206 M HA -0.061 4.419 4.480 -0.000 0.000 0.346 206 M C 0.524 176.734 176.300 -0.150 0.000 1.236 206 M CA 0.708 55.951 55.300 -0.096 0.000 0.986 206 M CB 0.119 32.680 32.600 -0.065 0.000 1.786 206 M HN 0.308 nan 8.290 nan 0.000 0.457 207 R N 0.994 121.360 120.500 -0.223 0.000 2.738 207 R HA 0.317 4.657 4.340 -0.000 0.000 0.275 207 R C 0.230 176.447 176.300 -0.138 0.000 1.121 207 R CA 0.125 55.983 56.100 -0.403 0.000 1.207 207 R CB 0.616 30.638 30.300 -0.463 0.000 1.141 207 R HN 0.769 nan 8.270 nan 0.000 0.571 208 T N -2.232 112.359 114.554 0.062 0.000 2.949 208 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 208 T C -1.913 172.880 174.700 0.156 0.000 1.034 208 T CA -1.835 60.361 62.100 0.160 0.000 1.018 208 T CB 1.598 70.614 68.868 0.247 0.000 1.135 208 T HN 0.323 nan 8.240 nan 0.000 0.532 209 P HA -0.091 nan 4.420 nan 0.000 0.216 209 P C 0.637 177.985 177.300 0.081 0.000 1.150 209 P CA 1.243 64.388 63.100 0.074 0.000 0.837 209 P CB -0.146 31.583 31.700 0.047 0.000 0.786 210 D N -0.618 119.824 120.400 0.070 0.000 2.133 210 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 210 D C 1.842 178.137 176.300 -0.008 0.000 0.997 210 D CA 1.425 55.427 54.000 0.002 0.000 0.840 210 D CB -1.393 39.367 40.800 -0.066 0.000 0.947 210 D HN 0.369 nan 8.370 nan 0.000 0.452 211 H N 0.401 119.496 119.070 0.042 0.000 2.421 211 H HA 0.013 4.569 4.556 -0.000 0.000 0.298 211 H C 1.930 177.325 175.328 0.111 0.000 1.087 211 H CA 1.244 57.331 56.048 0.066 0.000 1.330 211 H CB 0.028 29.815 29.762 0.042 0.000 1.388 211 H HN 0.296 nan 8.280 nan 0.000 0.526 212 E N 0.166 120.488 120.200 0.204 0.000 2.046 212 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 212 E C 1.541 178.266 176.600 0.208 0.000 0.982 212 E CA 1.003 57.511 56.400 0.180 0.000 0.800 212 E CB 0.111 29.867 29.700 0.093 0.000 0.756 212 E HN 0.482 nan 8.360 nan 0.000 0.449 213 D N 0.307 120.777 120.400 0.117 0.000 2.104 213 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 213 D C 2.009 178.375 176.300 0.109 0.000 0.994 213 D CA 1.445 55.490 54.000 0.075 0.000 0.830 213 D CB -0.532 40.274 40.800 0.011 0.000 0.959 213 D HN 0.090 nan 8.370 nan 0.000 0.452 214 T N 0.568 115.182 114.554 0.100 0.000 2.720 214 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 214 T C 1.723 176.498 174.700 0.125 0.000 1.037 214 T CA 0.909 63.056 62.100 0.079 0.000 1.144 214 T CB -0.467 68.422 68.868 0.035 0.000 0.864 214 T HN 0.172 nan 8.240 nan 0.000 0.444 215 F N 0.641 120.646 119.950 0.092 0.000 2.146 215 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 215 F C 1.782 177.633 175.800 0.084 0.000 1.096 215 F CA 0.893 58.950 58.000 0.095 0.000 1.275 215 F CB -0.394 38.686 39.000 0.133 0.000 1.008 215 F HN 0.079 nan 8.300 nan 0.000 0.480 216 F N 0.955 120.880 119.950 -0.042 0.000 2.293 216 F HA 0.036 4.563 4.527 0.000 0.000 0.297 216 F C 2.420 178.136 175.800 -0.140 0.000 1.089 216 F CA 1.164 59.087 58.000 -0.127 0.000 1.377 216 F CB -0.367 38.653 39.000 0.033 0.000 1.051 216 F HN -0.181 nan 8.300 nan 0.000 0.511 217 R N -0.077 120.433 120.500 0.018 0.000 2.066 217 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 217 R C 1.820 178.056 176.300 -0.106 0.000 1.131 217 R CA 1.553 57.638 56.100 -0.026 0.000 0.955 217 R CB -0.610 29.689 30.300 -0.001 0.000 0.851 217 R HN 0.131 nan 8.270 nan 0.000 0.432 218 D N 0.809 121.124 120.400 -0.141 0.000 2.133 218 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 218 D C 1.776 177.918 176.300 -0.263 0.000 1.001 218 D CA 1.149 55.044 54.000 -0.175 0.000 0.844 218 D CB -0.152 40.548 40.800 -0.168 0.000 0.944 218 D HN 0.044 nan 8.370 nan 0.000 0.447 219 L N -0.014 120.937 121.223 -0.454 0.000 2.023 219 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 219 L C 1.907 178.556 176.870 -0.369 0.000 1.073 219 L CA 1.409 55.933 54.840 -0.527 0.000 0.745 219 L CB -0.025 41.484 42.059 -0.916 0.000 0.900 219 L HN 0.094 nan 8.230 nan 0.000 0.435 220 V N -4.463 115.241 119.914 -0.350 0.000 3.398 220 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 220 V C 1.136 177.202 176.094 -0.047 0.000 1.496 220 V CA 0.252 62.439 62.300 -0.188 0.000 1.044 220 V CB -0.143 31.571 31.823 -0.181 0.000 0.880 220 V HN 0.554 nan 8.190 nan 0.000 0.443 221 G N -0.198 108.582 108.800 -0.032 0.000 2.157 221 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 221 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 221 G C -0.351 174.650 174.900 0.169 0.000 0.979 221 G CA 0.622 45.747 45.100 0.042 0.000 0.650 221 G HN 1.367 nan 8.290 nan 0.000 0.529 222 Y N -0.045 120.282 120.300 0.045 0.000 2.592 222 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 222 Y C -0.819 175.205 175.900 0.205 0.000 1.136 222 Y CA -0.630 57.529 58.100 0.098 0.000 1.042 222 Y CB 1.791 40.304 38.460 0.088 0.000 1.325 222 Y HN 0.689 nan 8.280 nan 0.000 0.457 223 S N 5.326 120.585 115.700 -0.736 0.000 2.575 223 S HA 0.395 4.865 4.470 -0.000 0.000 0.278 223 S C 0.005 173.995 174.600 -1.015 0.000 1.139 223 S CA -0.673 57.212 58.200 -0.524 0.000 0.954 223 S CB 1.101 64.199 63.200 -0.171 0.000 1.054 223 S HN 0.882 nan 8.310 nan 0.000 0.483 224 I N 3.993 124.227 120.570 -0.561 0.000 2.830 224 I HA 0.230 4.400 4.170 -0.000 0.000 0.263 224 I C 1.055 177.073 176.117 -0.165 0.000 1.230 224 I CA 1.505 62.659 61.300 -0.244 0.000 1.480 224 I CB -0.443 37.585 38.000 0.048 0.000 1.095 224 I HN 1.082 nan 8.210 nan 0.000 0.455 225 G N -0.148 108.546 108.800 -0.177 0.000 2.746 225 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.685 225 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.685 225 G C 0.466 175.334 174.900 -0.053 0.000 1.350 225 G CA -0.071 44.975 45.100 -0.091 0.000 0.837 225 G HN 0.286 nan 8.290 nan 0.000 0.564 226 T N -1.534 113.021 114.554 0.002 0.000 2.978 226 T HA 0.149 4.499 4.350 -0.000 0.000 0.262 226 T C 2.437 177.210 174.700 0.121 0.000 1.063 226 T CA 1.921 64.065 62.100 0.073 0.000 1.140 226 T CB -0.021 68.909 68.868 0.103 0.000 0.886 226 T HN 1.197 nan 8.240 nan 0.000 0.470 227 L N 2.286 123.543 121.223 0.057 0.000 2.044 227 L HA 0.351 4.691 4.340 -0.000 0.000 0.205 227 L C 2.697 179.583 176.870 0.027 0.000 1.075 227 L CA 2.047 56.919 54.840 0.053 0.000 0.747 227 L CB -1.306 40.761 42.059 0.014 0.000 0.903 227 L HN 0.336 nan 8.230 nan 0.000 0.435 228 G N -0.135 108.662 108.800 -0.006 0.000 2.469 228 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 228 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 228 G C 1.622 176.475 174.900 -0.078 0.000 1.150 228 G CA 1.146 46.233 45.100 -0.021 0.000 0.763 228 G HN 0.440 nan 8.290 nan 0.000 0.561 229 I N 0.282 120.752 120.570 -0.167 0.000 2.454 229 I HA -0.075 4.095 4.170 -0.000 0.000 0.254 229 I C 2.330 178.174 176.117 -0.455 0.000 1.156 229 I CA 1.251 62.349 61.300 -0.337 0.000 1.433 229 I CB -0.276 37.446 38.000 -0.462 0.000 1.082 229 I HN 0.296 nan 8.210 nan 0.000 0.432 230 H N -0.709 118.224 119.070 -0.228 0.000 2.415 230 H HA 0.122 4.678 4.556 0.000 0.000 0.297 230 H C 2.330 177.579 175.328 -0.132 0.000 1.048 230 H CA 0.961 56.880 56.048 -0.214 0.000 1.365 230 H CB -0.032 29.622 29.762 -0.181 0.000 1.421 230 H HN 0.153 nan 8.280 nan 0.000 0.533 231 R N 0.021 120.512 120.500 -0.015 0.000 2.091 231 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 231 R C 1.944 178.222 176.300 -0.038 0.000 1.136 231 R CA 1.298 57.386 56.100 -0.020 0.000 0.959 231 R CB -0.320 29.974 30.300 -0.010 0.000 0.856 231 R HN 0.181 nan 8.270 nan 0.000 0.437 232 L N -0.016 121.172 121.223 -0.057 0.000 2.005 232 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 232 L C 2.195 179.032 176.870 -0.055 0.000 1.072 232 L CA 2.233 57.046 54.840 -0.045 0.000 0.744 232 L CB -1.107 40.923 42.059 -0.049 0.000 0.895 232 L HN 0.204 nan 8.230 nan 0.000 0.433 233 G N -0.467 108.275 108.800 -0.098 0.000 2.440 233 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 233 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 233 G C 1.587 176.453 174.900 -0.056 0.000 1.154 233 G CA 1.035 46.090 45.100 -0.074 0.000 0.767 233 G HN 0.398 nan 8.290 nan 0.000 0.552 234 L N 0.255 121.446 121.223 -0.054 0.000 2.017 234 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 234 L C 2.545 179.348 176.870 -0.112 0.000 1.073 234 L CA 1.781 56.587 54.840 -0.056 0.000 0.745 234 L CB -0.696 41.349 42.059 -0.023 0.000 0.894 234 L HN 0.220 nan 8.230 nan 0.000 0.432 235 L N -1.037 120.125 121.223 -0.101 0.000 2.056 235 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 235 L C 2.276 179.017 176.870 -0.214 0.000 1.078 235 L CA 1.734 56.487 54.840 -0.145 0.000 0.749 235 L CB -0.579 41.433 42.059 -0.080 0.000 0.901 235 L HN 0.289 nan 8.230 nan 0.000 0.433 236 L N -0.616 120.536 121.223 -0.118 0.000 2.046 236 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 236 L C 2.723 179.479 176.870 -0.190 0.000 1.077 236 L CA 1.548 56.345 54.840 -0.072 0.000 0.747 236 L CB -0.799 41.310 42.059 0.083 0.000 0.896 236 L HN 0.562 nan 8.230 nan 0.000 0.432 237 S N -0.267 115.334 115.700 -0.165 0.000 2.395 237 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 237 S C 1.948 176.401 174.600 -0.245 0.000 1.027 237 S CA 0.451 58.536 58.200 -0.191 0.000 0.965 237 S CB -0.469 62.683 63.200 -0.079 0.000 0.812 237 S HN 0.336 nan 8.310 nan 0.000 0.482 238 L N 1.321 122.372 121.223 -0.286 0.000 2.093 238 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 238 L C 2.888 179.624 176.870 -0.224 0.000 1.085 238 L CA 1.155 55.763 54.840 -0.387 0.000 0.755 238 L CB -0.798 40.790 42.059 -0.785 0.000 0.904 238 L HN 0.356 nan 8.230 nan 0.000 0.435 239 S N 0.198 115.682 115.700 -0.361 0.000 2.355 239 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 239 S C 2.260 176.755 174.600 -0.175 0.000 1.031 239 S CA 1.179 59.121 58.200 -0.431 0.000 0.993 239 S CB -0.253 62.143 63.200 -1.340 0.000 0.859 239 S HN 0.485 nan 8.310 nan 0.000 0.453 240 A N 0.919 123.536 122.820 -0.338 0.000 1.917 240 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 240 A C 2.277 179.775 177.584 -0.145 0.000 1.182 240 A CA 1.783 53.615 52.037 -0.342 0.000 0.633 240 A CB -0.788 17.501 19.000 -1.186 0.000 0.819 240 A HN 0.376 nan 8.150 nan 0.000 0.448 241 V N -1.697 118.174 119.914 -0.071 0.000 2.649 241 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 241 V C 2.141 178.355 176.094 0.200 0.000 1.054 241 V CA 1.435 63.819 62.300 0.140 0.000 1.073 241 V CB -0.752 31.176 31.823 0.174 0.000 0.699 241 V HN 0.645 nan 8.190 nan 0.000 0.463 242 F N 0.737 120.730 119.950 0.072 0.000 2.102 242 F HA -0.176 4.351 4.527 0.000 0.000 0.298 242 F C 1.943 177.653 175.800 -0.149 0.000 1.105 242 F CA 1.798 59.774 58.000 -0.041 0.000 1.239 242 F CB -0.351 38.569 39.000 -0.133 0.000 0.991 242 F HN 0.163 nan 8.300 nan 0.000 0.474 243 F N 0.317 120.326 119.950 0.097 0.000 2.325 243 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 243 F C 2.582 178.386 175.800 0.007 0.000 1.090 243 F CA 1.279 59.297 58.000 0.030 0.000 1.392 243 F CB -1.007 38.103 39.000 0.183 0.000 1.053 243 F HN -0.075 nan 8.300 nan 0.000 0.521 244 S N 0.070 115.904 115.700 0.223 0.000 2.345 244 S HA -0.169 4.301 4.470 -0.000 0.000 0.220 244 S C 2.443 177.119 174.600 0.127 0.000 1.031 244 S CA 1.090 59.422 58.200 0.221 0.000 0.996 244 S CB -0.778 62.605 63.200 0.305 0.000 0.882 244 S HN 0.358 nan 8.310 nan 0.000 0.445 245 A N 1.681 124.521 122.820 0.033 0.000 1.908 245 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 245 A C 2.112 179.652 177.584 -0.075 0.000 1.181 245 A CA 1.157 53.188 52.037 -0.009 0.000 0.627 245 A CB -0.830 18.128 19.000 -0.070 0.000 0.818 245 A HN 0.444 nan 8.150 nan 0.000 0.445 246 L N 0.306 121.379 121.223 -0.250 0.000 2.012 246 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 246 L C 2.903 179.743 176.870 -0.051 0.000 1.073 246 L CA 2.467 57.155 54.840 -0.253 0.000 0.748 246 L CB -0.677 41.118 42.059 -0.439 0.000 0.891 246 L HN 0.757 nan 8.230 nan 0.000 0.431 247 C N -0.242 119.067 119.300 0.015 0.000 2.410 247 C HA -0.160 4.300 4.460 -0.000 0.000 0.281 247 C C 2.602 177.678 174.990 0.144 0.000 1.318 247 C CA 0.305 59.344 59.018 0.034 0.000 1.776 247 C CB -0.568 27.221 27.740 0.081 0.000 1.942 247 C HN 0.545 nan 8.230 nan 0.000 0.508 248 M N -0.142 119.565 119.600 0.178 0.000 2.447 248 M HA 0.203 4.683 4.480 -0.000 0.000 0.266 248 M C 2.002 178.413 176.300 0.186 0.000 1.120 248 M CA 0.797 56.237 55.300 0.233 0.000 1.166 248 M CB -1.104 31.649 32.600 0.256 0.000 1.349 248 M HN 0.402 nan 8.290 nan 0.000 0.463 249 I N 1.805 122.453 120.570 0.130 0.000 2.493 249 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 249 I C 2.040 178.223 176.117 0.111 0.000 1.160 249 I CA 1.024 62.393 61.300 0.115 0.000 1.445 249 I CB -0.287 37.752 38.000 0.065 0.000 1.086 249 I HN 0.292 nan 8.210 nan 0.000 0.433 250 I N -3.347 117.299 120.570 0.125 0.000 3.419 250 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 250 I C 0.267 176.528 176.117 0.239 0.000 1.268 250 I CA 0.202 61.602 61.300 0.165 0.000 1.414 250 I CB -0.726 37.372 38.000 0.163 0.000 1.074 250 I HN -0.083 nan 8.210 nan 0.000 0.457 251 T N 2.502 117.194 114.554 0.230 0.000 2.733 251 T HA 0.531 4.881 4.350 -0.000 0.000 0.294 251 T C 0.904 175.631 174.700 0.045 0.000 0.956 251 T CA 0.443 62.639 62.100 0.159 0.000 0.987 251 T CB 1.145 70.147 68.868 0.223 0.000 0.920 251 T HN 0.638 nan 8.240 nan 0.000 0.470 252 G N 2.854 111.691 108.800 0.061 0.000 2.175 252 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 252 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 252 G C 0.791 175.761 174.900 0.116 0.000 0.982 252 G CA 0.958 46.142 45.100 0.138 0.000 0.641 252 G HN 0.915 nan 8.290 nan 0.000 0.527 253 T N -1.980 112.672 114.554 0.164 0.000 3.393 253 T HA 0.410 4.760 4.350 -0.000 0.000 0.231 253 T C 2.421 177.252 174.700 0.218 0.000 0.983 253 T CA 1.088 63.277 62.100 0.148 0.000 1.272 253 T CB -0.386 68.540 68.868 0.096 0.000 1.214 253 T HN 0.964 nan 8.240 nan 0.000 0.368 254 I N -2.827 117.848 120.570 0.174 0.000 2.852 254 I HA 0.387 4.557 4.170 -0.000 0.000 0.264 254 I C 0.591 176.757 176.117 0.082 0.000 1.179 254 I CA -0.279 61.109 61.300 0.146 0.000 1.480 254 I CB 0.351 38.430 38.000 0.132 0.000 1.111 254 I HN 0.330 nan 8.210 nan 0.000 0.441 255 W N 2.730 123.925 121.300 -0.174 0.000 2.683 255 W HA 0.356 5.016 4.660 -0.000 0.000 0.329 255 W C -1.384 174.896 176.519 -0.400 0.000 1.037 255 W CA -0.860 56.177 57.345 -0.512 0.000 1.232 255 W CB 2.025 30.999 29.460 -0.811 0.000 1.390 255 W HN 0.183 nan 8.180 nan 0.000 0.465 256 F N 1.274 120.772 119.950 -0.753 0.000 2.960 256 F HA 0.347 4.874 4.527 -0.000 0.000 0.345 256 F C 0.248 175.848 175.800 -0.333 0.000 1.147 256 F CA -0.632 57.201 58.000 -0.278 0.000 1.099 256 F CB -0.355 38.575 39.000 -0.118 0.000 1.219 256 F HN -0.108 nan 8.300 nan 0.000 0.525 257 D N 0.813 120.597 120.400 -1.026 0.000 2.496 257 D HA 0.161 4.801 4.640 -0.000 0.000 0.283 257 D C -0.029 176.237 176.300 -0.056 0.000 1.214 257 D CA -0.197 53.481 54.000 -0.537 0.000 1.089 257 D CB 0.388 40.707 40.800 -0.802 0.000 1.141 257 D HN 0.044 nan 8.370 nan 0.000 0.580 258 Q N 0.043 119.928 119.800 0.142 0.000 2.293 258 Q HA 0.031 4.371 4.340 -0.000 0.000 0.263 258 Q C 0.730 177.086 176.000 0.593 0.000 1.002 258 Q CA -0.028 55.981 55.803 0.344 0.000 0.910 258 Q CB 0.747 29.628 28.738 0.239 0.000 1.185 258 Q HN 0.534 nan 8.270 nan 0.000 0.401 259 W N 2.094 123.765 121.300 0.618 0.000 2.342 259 W HA -0.217 4.443 4.660 -0.000 0.000 0.297 259 W C 2.033 178.785 176.519 0.388 0.000 1.213 259 W CA 0.864 58.439 57.345 0.383 0.000 1.251 259 W CB -0.012 29.495 29.460 0.080 0.000 1.136 259 W HN 0.529 nan 8.180 nan 0.000 0.526 260 V N 0.887 121.083 119.914 0.470 0.000 2.453 260 V HA -0.303 3.817 4.120 -0.000 0.000 0.252 260 V C 1.552 177.828 176.094 0.303 0.000 1.068 260 V CA 2.425 64.742 62.300 0.028 0.000 1.070 260 V CB -0.459 31.089 31.823 -0.459 0.000 0.664 260 V HN 0.094 nan 8.190 nan 0.000 0.461 261 D N -1.558 119.077 120.400 0.391 0.000 2.277 261 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 261 D C 1.562 178.127 176.300 0.441 0.000 0.962 261 D CA 1.070 55.294 54.000 0.374 0.000 0.865 261 D CB -0.254 40.754 40.800 0.347 0.000 0.939 261 D HN 0.802 nan 8.370 nan 0.000 0.510 262 W N 0.522 121.936 121.300 0.190 0.000 2.350 262 W HA -0.213 4.447 4.660 -0.000 0.000 0.289 262 W C 1.206 177.718 176.519 -0.011 0.000 1.215 262 W CA 1.038 58.254 57.345 -0.214 0.000 1.236 262 W CB -0.454 28.513 29.460 -0.823 0.000 1.130 262 W HN -0.035 nan 8.180 nan 0.000 0.541 263 W N 0.472 121.888 121.300 0.195 0.000 2.800 263 W HA -0.002 4.658 4.660 -0.000 0.000 0.249 263 W C 2.313 178.689 176.519 -0.237 0.000 1.294 263 W CA 0.958 58.258 57.345 -0.075 0.000 1.402 263 W CB -0.794 28.720 29.460 0.091 0.000 1.126 263 W HN -0.007 nan 8.180 nan 0.000 0.652 264 Q N 0.237 120.077 119.800 0.068 0.000 2.226 264 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 264 Q C 2.175 178.158 176.000 -0.028 0.000 0.975 264 Q CA 1.695 57.520 55.803 0.037 0.000 0.866 264 Q CB -0.839 27.949 28.738 0.083 0.000 0.915 264 Q HN 0.653 nan 8.270 nan 0.000 0.440 265 W N 0.039 121.250 121.300 -0.147 0.000 2.331 265 W HA -0.235 4.425 4.660 0.000 0.000 0.291 265 W C 1.395 177.872 176.519 -0.070 0.000 1.214 265 W CA 0.485 57.720 57.345 -0.184 0.000 1.228 265 W CB -0.999 28.235 29.460 -0.377 0.000 1.135 265 W HN 0.342 nan 8.180 nan 0.000 0.537 266 W N 2.305 123.003 121.300 -1.004 0.000 2.481 266 W HA -0.099 4.561 4.660 -0.000 0.000 0.293 266 W C 2.052 178.424 176.519 -0.245 0.000 1.201 266 W CA 1.729 58.513 57.345 -0.935 0.000 1.328 266 W CB -0.713 28.087 29.460 -1.099 0.000 1.112 266 W HN -0.225 nan 8.180 nan 0.000 0.546 267 V N 1.922 121.816 119.914 -0.032 0.000 2.427 267 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 267 V C 1.972 178.069 176.094 0.004 0.000 1.051 267 V CA 1.735 64.017 62.300 -0.030 0.000 1.048 267 V CB -0.818 31.009 31.823 0.008 0.000 0.666 267 V HN -0.115 nan 8.190 nan 0.000 0.456 268 K N 0.140 120.524 120.400 -0.025 0.000 2.505 268 K HA 0.254 4.574 4.320 -0.000 0.000 0.192 268 K C 0.357 176.885 176.600 -0.119 0.000 1.025 268 K CA -0.032 56.238 56.287 -0.029 0.000 1.086 268 K CB -0.779 31.721 32.500 0.000 0.000 0.840 268 K HN 0.385 nan 8.250 nan 0.000 0.514 269 L N 2.768 123.827 121.223 -0.275 0.000 2.499 269 L HA -0.008 4.332 4.340 -0.000 0.000 0.273 269 L C -0.945 175.535 176.870 -0.651 0.000 1.195 269 L CA -1.020 53.419 54.840 -0.668 0.000 0.882 269 L CB 0.388 41.588 42.059 -1.431 0.000 1.133 269 L HN 0.007 nan 8.230 nan 0.000 0.483 270 P HA -0.221 nan 4.420 nan 0.000 0.215 270 P C 1.265 178.528 177.300 -0.062 0.000 1.157 270 P CA 1.685 64.707 63.100 -0.130 0.000 0.874 270 P CB -0.187 31.527 31.700 0.024 0.000 0.790 271 W N 0.245 121.349 121.300 -0.327 0.000 2.296 271 W HA -0.146 4.514 4.660 -0.000 0.000 0.296 271 W C 1.618 178.037 176.519 -0.167 0.000 1.220 271 W CA 1.175 58.319 57.345 -0.336 0.000 1.223 271 W CB -2.636 26.487 29.460 -0.561 0.000 1.139 271 W HN 0.350 nan 8.180 nan 0.000 0.534 272 W N -2.400 118.868 121.300 -0.053 0.000 2.121 272 W HA 0.710 5.370 4.660 -0.000 0.000 0.275 272 W C 1.686 178.136 176.519 -0.116 0.000 0.903 272 W CA -0.825 56.471 57.345 -0.081 0.000 1.253 272 W CB -1.266 28.129 29.460 -0.107 0.000 1.016 272 W HN -0.125 nan 8.180 nan 0.000 0.537 273 A N 2.002 124.939 122.820 0.194 0.000 1.997 273 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 273 A C 1.656 179.279 177.584 0.066 0.000 1.172 273 A CA 2.308 54.405 52.037 0.100 0.000 0.645 273 A CB -0.621 18.391 19.000 0.021 0.000 0.813 273 A HN 0.395 nan 8.150 nan 0.000 0.454 274 N N -0.983 117.759 118.700 0.070 0.000 2.171 274 N HA 0.228 4.968 4.740 -0.000 0.000 0.212 274 N C -0.248 175.291 175.510 0.049 0.000 1.184 274 N CA -0.062 53.016 53.050 0.047 0.000 0.888 274 N CB 0.442 38.951 38.487 0.037 0.000 1.038 274 N HN 0.456 nan 8.380 nan 0.000 0.517 275 I N 2.924 123.534 120.570 0.068 0.000 2.533 275 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 275 I C -1.846 174.289 176.117 0.030 0.000 1.109 275 I CA -1.289 60.046 61.300 0.057 0.000 1.412 275 I CB 0.189 38.239 38.000 0.084 0.000 1.396 275 I HN -0.244 nan 8.210 nan 0.000 0.543 276 P HA 0.440 nan 4.420 nan 0.000 0.277 276 P C 0.142 177.444 177.300 0.003 0.000 1.271 276 P CA 0.095 63.201 63.100 0.010 0.000 0.795 276 P CB 0.668 32.375 31.700 0.011 0.000 1.101 277 G N -1.398 107.400 108.800 -0.003 0.000 2.757 277 G HA2 0.383 4.343 3.960 -0.000 0.000 0.638 277 G HA3 0.383 4.343 3.960 -0.000 0.000 0.638 277 G C 0.105 174.992 174.900 -0.021 0.000 1.344 277 G CA -0.024 45.071 45.100 -0.009 0.000 0.855 277 G HN 1.099 nan 8.290 nan 0.000 0.537 278 G N -1.524 107.261 108.800 -0.026 0.000 2.598 278 G HA2 0.073 4.033 3.960 -0.000 0.000 0.244 278 G HA3 0.073 4.033 3.960 -0.000 0.000 0.244 278 G C 0.871 175.751 174.900 -0.034 0.000 1.302 278 G CA 0.642 45.719 45.100 -0.038 0.000 0.903 278 G HN 1.655 nan 8.290 nan 0.000 0.575 279 I N 0.722 121.267 120.570 -0.041 0.000 2.731 279 I HA 0.083 4.253 4.170 -0.000 0.000 0.260 279 I C 1.743 177.844 176.117 -0.027 0.000 1.138 279 I CA 1.018 62.298 61.300 -0.032 0.000 1.461 279 I CB -0.895 37.084 38.000 -0.035 0.000 1.128 279 I HN 0.443 nan 8.210 nan 0.000 0.438 280 N N 1.321 119.999 118.700 -0.036 0.000 2.320 280 N HA 0.300 5.040 4.740 -0.000 0.000 0.237 280 N C 0.554 176.052 175.510 -0.020 0.000 1.129 280 N CA 0.204 53.238 53.050 -0.027 0.000 0.854 280 N CB 1.541 40.008 38.487 -0.033 0.000 1.083 280 N HN 0.322 nan 8.380 nan 0.000 0.504 281 G N 0.000 108.789 108.800 -0.018 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925