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 2uws_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 XEDTFFRDLV 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 0.000 177.517 177.584 -0.111 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 L N 1.067 122.210 121.223 -0.133 0.000 2.365 2 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 2 L C -0.041 176.698 176.870 -0.219 0.000 1.000 2 L CA -0.452 54.276 54.840 -0.188 0.000 0.819 2 L CB 1.670 43.619 42.059 -0.185 0.000 1.284 2 L HN 0.338 nan 8.230 nan 0.000 0.418 3 L N 1.642 122.676 121.223 -0.315 0.000 2.499 3 L HA 0.033 4.373 4.340 -0.000 0.000 0.281 3 L C 1.605 178.198 176.870 -0.462 0.000 1.234 3 L CA 0.355 54.913 54.840 -0.470 0.000 0.839 3 L CB 0.829 42.404 42.059 -0.807 0.000 1.104 3 L HN 0.955 nan 8.230 nan 0.000 0.500 4 S N 1.588 117.059 115.700 -0.380 0.000 2.419 4 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 4 S C 1.247 175.785 174.600 -0.103 0.000 1.016 4 S CA 1.276 59.374 58.200 -0.171 0.000 0.974 4 S CB -0.446 62.733 63.200 -0.036 0.000 0.786 4 S HN 0.650 nan 8.310 nan 0.000 0.492 5 F N 0.646 120.606 119.950 0.017 0.000 2.727 5 F HA 0.553 5.080 4.527 -0.000 0.000 0.302 5 F C 1.819 177.675 175.800 0.094 0.000 1.097 5 F CA -0.551 57.478 58.000 0.048 0.000 1.330 5 F CB -0.467 38.591 39.000 0.096 0.000 1.084 5 F HN 0.183 nan 8.300 nan 0.000 0.578 6 E N 1.452 121.569 120.200 -0.137 0.000 2.072 6 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 6 E C 2.404 179.018 176.600 0.024 0.000 0.985 6 E CA 0.845 57.242 56.400 -0.005 0.000 0.801 6 E CB -0.101 29.464 29.700 -0.225 0.000 0.750 6 E HN 0.417 nan 8.360 nan 0.000 0.452 7 R N 0.896 121.347 120.500 -0.081 0.000 2.103 7 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 7 R C 2.318 178.548 176.300 -0.118 0.000 1.142 7 R CA 2.187 58.218 56.100 -0.115 0.000 0.960 7 R CB -0.222 30.015 30.300 -0.105 0.000 0.858 7 R HN 0.176 nan 8.270 nan 0.000 0.439 8 K N -1.088 119.199 120.400 -0.188 0.000 2.281 8 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 8 K C 1.302 177.717 176.600 -0.309 0.000 1.046 8 K CA 1.644 57.752 56.287 -0.298 0.000 0.938 8 K CB -0.284 31.952 32.500 -0.441 0.000 0.737 8 K HN 0.309 nan 8.250 nan 0.000 0.458 9 Y N 1.169 121.468 120.300 -0.002 0.000 2.476 9 Y HA 0.173 4.723 4.550 0.000 0.000 0.283 9 Y C 1.093 177.008 175.900 0.025 0.000 1.109 9 Y CA -0.140 57.972 58.100 0.021 0.000 1.246 9 Y CB 0.132 38.616 38.460 0.040 0.000 1.068 9 Y HN -0.150 nan 8.280 nan 0.000 0.552 10 R N 2.137 122.663 120.500 0.043 0.000 5.015 10 R HA 0.076 4.416 4.340 -0.000 0.000 0.181 10 R C -0.190 176.199 176.300 0.148 0.000 2.160 10 R CA -0.059 55.997 56.100 -0.073 0.000 1.752 10 R CB -1.058 28.897 30.300 -0.575 0.000 1.324 10 R HN 0.119 nan 8.270 nan 0.000 0.820 11 V N -1.442 118.602 119.914 0.216 0.000 3.036 11 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 11 V C -1.915 174.339 176.094 0.268 0.000 1.070 11 V CA -2.376 60.040 62.300 0.193 0.000 1.056 11 V CB 0.803 32.704 31.823 0.129 0.000 1.084 11 V HN 0.149 nan 8.190 nan 0.000 0.471 12 P HA 0.525 nan 4.420 nan 0.000 0.272 12 P C 0.189 177.573 177.300 0.141 0.000 1.223 12 P CA 1.076 64.287 63.100 0.184 0.000 0.784 12 P CB 0.742 32.525 31.700 0.138 0.000 0.923 13 G N -0.589 108.286 108.800 0.124 0.000 2.484 13 G HA2 0.407 4.367 3.960 -0.000 0.000 0.685 13 G HA3 0.407 4.367 3.960 -0.000 0.000 0.685 13 G C 0.138 175.086 174.900 0.080 0.000 1.294 13 G CA 0.298 45.456 45.100 0.096 0.000 0.879 13 G HN 0.977 nan 8.290 nan 0.000 0.646 14 G N -1.526 107.323 108.800 0.081 0.000 2.238 14 G HA2 0.183 4.143 3.960 -0.000 0.000 0.217 14 G HA3 0.183 4.143 3.960 -0.000 0.000 0.217 14 G C 1.263 176.227 174.900 0.107 0.000 0.996 14 G CA 1.204 46.352 45.100 0.080 0.000 0.632 14 G HN 2.809 nan 8.290 nan 0.000 0.503 15 T N -0.392 114.239 114.554 0.128 0.000 2.908 15 T HA 0.431 4.781 4.350 -0.000 0.000 0.325 15 T C 1.324 176.124 174.700 0.166 0.000 1.092 15 T CA 0.528 62.733 62.100 0.175 0.000 1.125 15 T CB 1.253 70.225 68.868 0.173 0.000 1.016 15 T HN 0.304 nan 8.240 nan 0.000 0.550 16 L N 2.050 123.410 121.223 0.229 0.000 2.408 16 L HA 0.456 4.796 4.340 -0.000 0.000 0.215 16 L C 0.444 177.400 176.870 0.143 0.000 1.081 16 L CA 0.694 55.667 54.840 0.222 0.000 0.840 16 L CB 0.114 42.391 42.059 0.362 0.000 1.002 16 L HN 0.692 nan 8.230 nan 0.000 0.468 17 V N -1.560 118.399 119.914 0.076 0.000 2.777 17 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 17 V C 0.496 176.534 176.094 -0.095 0.000 1.112 17 V CA -0.044 62.173 62.300 -0.138 0.000 0.917 17 V CB 1.597 33.125 31.823 -0.492 0.000 1.018 17 V HN 0.313 nan 8.190 nan 0.000 0.426 18 G N 3.013 111.771 108.800 -0.069 0.000 2.184 18 G HA2 0.098 4.058 3.960 -0.000 0.000 0.206 18 G HA3 0.098 4.058 3.960 -0.000 0.000 0.206 18 G C 1.055 175.976 174.900 0.035 0.000 0.995 18 G CA 0.540 45.659 45.100 0.033 0.000 0.651 18 G HN 2.175 nan 8.290 nan 0.000 0.511 19 G N 1.283 110.102 108.800 0.032 0.000 2.698 19 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.346 19 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.346 19 G C 1.012 175.946 174.900 0.056 0.000 1.287 19 G CA 1.856 46.981 45.100 0.041 0.000 0.990 19 G HN 2.081 nan 8.290 nan 0.000 0.545 20 N N 0.497 119.216 118.700 0.032 0.000 2.322 20 N HA 0.381 5.121 4.740 -0.000 0.000 0.194 20 N C 2.151 177.670 175.510 0.015 0.000 1.126 20 N CA 0.519 53.598 53.050 0.048 0.000 0.845 20 N CB 0.187 38.704 38.487 0.050 0.000 0.976 20 N HN 0.532 nan 8.380 nan 0.000 0.475 21 L N -0.518 120.656 121.223 -0.082 0.000 2.017 21 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 21 L C 0.698 177.332 176.870 -0.394 0.000 1.073 21 L CA 1.577 56.214 54.840 -0.338 0.000 0.745 21 L CB -0.098 41.595 42.059 -0.610 0.000 0.894 21 L HN 0.278 nan 8.230 nan 0.000 0.432 22 F N -2.264 117.714 119.950 0.047 0.000 2.654 22 F HA 0.158 4.685 4.527 0.000 0.000 0.303 22 F C 0.437 175.889 175.800 -0.580 0.000 1.099 22 F CA -0.776 57.074 58.000 -0.250 0.000 1.270 22 F CB -0.032 38.780 39.000 -0.313 0.000 1.024 22 F HN -0.128 nan 8.300 nan 0.000 0.548 23 D N 2.604 122.992 120.400 -0.020 0.000 2.429 23 D HA 0.176 4.816 4.640 -0.000 0.000 0.253 23 D C -0.522 175.840 176.300 0.103 0.000 1.294 23 D CA 0.608 54.607 54.000 -0.002 0.000 1.063 23 D CB -0.497 40.383 40.800 0.134 0.000 1.096 23 D HN 0.196 nan 8.370 nan 0.000 0.516 24 F N 0.207 120.006 119.950 -0.252 0.000 2.842 24 F HA 0.509 5.036 4.527 -0.000 0.000 0.319 24 F C -1.286 174.357 175.800 -0.262 0.000 1.159 24 F CA -1.594 56.355 58.000 -0.085 0.000 0.902 24 F CB 0.706 39.743 39.000 0.062 0.000 1.311 24 F HN -0.090 nan 8.300 nan 0.000 0.453 25 W N 0.346 121.846 121.300 0.334 0.000 2.594 25 W HA 0.772 5.432 4.660 -0.000 0.000 0.365 25 W C -1.214 175.478 176.519 0.288 0.000 1.196 25 W CA -1.293 56.191 57.345 0.232 0.000 1.258 25 W CB 1.959 31.547 29.460 0.214 0.000 1.405 25 W HN 0.368 nan 8.180 nan 0.000 0.640 26 V N 1.672 121.867 119.914 0.468 0.000 2.501 26 V HA 0.435 4.555 4.120 -0.000 0.000 0.277 26 V C 0.559 176.868 176.094 0.358 0.000 1.004 26 V CA 0.308 62.821 62.300 0.354 0.000 0.862 26 V CB 0.600 32.584 31.823 0.269 0.000 1.035 26 V HN 0.976 nan 8.190 nan 0.000 0.448 27 G N 7.439 116.394 108.800 0.257 0.000 2.527 27 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.268 27 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.268 27 G C -1.265 173.712 174.900 0.129 0.000 1.175 27 G CA 0.321 45.524 45.100 0.172 0.000 0.962 27 G HN 0.535 nan 8.290 nan 0.000 0.560 28 P HA 0.211 nan 4.420 nan 0.000 0.231 28 P C 0.465 177.795 177.300 0.050 0.000 1.168 28 P CA 0.509 63.540 63.100 -0.116 0.000 0.779 28 P CB 0.023 31.513 31.700 -0.349 0.000 0.844 29 F N 0.358 120.463 119.950 0.259 0.000 2.472 29 F HA 0.166 4.693 4.527 -0.000 0.000 0.364 29 F C 1.235 177.188 175.800 0.255 0.000 1.090 29 F CA -0.799 57.336 58.000 0.225 0.000 1.188 29 F CB -0.412 38.663 39.000 0.124 0.000 1.105 29 F HN -0.117 nan 8.300 nan 0.000 0.536 30 Y N 3.522 123.937 120.300 0.192 0.000 2.597 30 Y HA 0.207 4.757 4.550 -0.000 0.000 0.336 30 Y C 0.435 176.180 175.900 -0.259 0.000 1.216 30 Y CA -0.215 57.680 58.100 -0.342 0.000 1.463 30 Y CB 0.585 38.827 38.460 -0.364 0.000 1.303 30 Y HN 0.458 nan 8.280 nan 0.000 0.576 31 V N 4.012 123.140 119.914 -1.310 0.000 3.263 31 V HA 0.500 4.620 4.120 -0.000 0.000 0.208 31 V C 0.947 176.378 176.094 -1.104 0.000 1.184 31 V CA 0.446 62.164 62.300 -0.970 0.000 1.341 31 V CB -0.938 30.312 31.823 -0.956 0.000 1.238 31 V HN 1.254 nan 8.190 nan 0.000 0.504 32 G N -0.678 107.423 108.800 -1.164 0.000 2.814 32 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.677 32 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.677 32 G C -0.001 174.672 174.900 -0.379 0.000 1.429 32 G CA 0.260 45.038 45.100 -0.537 0.000 0.868 32 G HN 0.511 nan 8.290 nan 0.000 0.553 33 F N 0.432 120.135 119.950 -0.411 0.000 2.091 33 F HA 0.007 4.534 4.527 0.000 0.000 0.299 33 F C 2.407 177.768 175.800 -0.732 0.000 1.103 33 F CA 2.818 60.325 58.000 -0.822 0.000 1.228 33 F CB -0.335 38.187 39.000 -0.797 0.000 0.984 33 F HN 0.339 nan 8.300 nan 0.000 0.477 34 F N 0.137 119.952 119.950 -0.225 0.000 2.558 34 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 34 F C 2.546 178.234 175.800 -0.186 0.000 1.119 34 F CA 0.797 58.684 58.000 -0.188 0.000 1.451 34 F CB -1.333 37.685 39.000 0.029 0.000 1.091 34 F HN 0.035 nan 8.300 nan 0.000 0.563 35 G N -0.058 108.658 108.800 -0.140 0.000 2.408 35 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 35 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 35 G C 1.802 176.587 174.900 -0.193 0.000 1.150 35 G CA 1.038 46.036 45.100 -0.170 0.000 0.776 35 G HN 0.228 nan 8.290 nan 0.000 0.542 36 V N 1.605 121.265 119.914 -0.423 0.000 2.270 36 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 36 V C 3.335 179.235 176.094 -0.322 0.000 1.043 36 V CA 1.949 63.987 62.300 -0.436 0.000 1.014 36 V CB -0.982 30.375 31.823 -0.777 0.000 0.645 36 V HN 0.461 nan 8.190 nan 0.000 0.447 37 A N -0.084 122.413 122.820 -0.538 0.000 1.884 37 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 37 A C 2.396 180.015 177.584 0.059 0.000 1.197 37 A CA 2.986 54.845 52.037 -0.297 0.000 0.637 37 A CB -1.342 17.514 19.000 -0.239 0.000 0.827 37 A HN 0.498 nan 8.150 nan 0.000 0.450 38 T N -1.004 113.644 114.554 0.157 0.000 2.624 38 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 38 T C 1.594 176.399 174.700 0.175 0.000 1.041 38 T CA 1.822 64.075 62.100 0.255 0.000 1.159 38 T CB -0.478 68.593 68.868 0.338 0.000 0.863 38 T HN 0.465 nan 8.240 nan 0.000 0.434 39 F N 1.226 121.173 119.950 -0.005 0.000 2.069 39 F HA -0.142 4.385 4.527 0.000 0.000 0.298 39 F C 1.957 177.732 175.800 -0.042 0.000 1.113 39 F CA 1.604 59.585 58.000 -0.033 0.000 1.214 39 F CB -0.571 38.395 39.000 -0.058 0.000 0.978 39 F HN 0.212 nan 8.300 nan 0.000 0.474 40 F N 0.116 120.032 119.950 -0.056 0.000 2.069 40 F HA -0.243 4.284 4.527 0.000 0.000 0.298 40 F C 1.875 177.515 175.800 -0.266 0.000 1.113 40 F CA 1.747 59.616 58.000 -0.218 0.000 1.214 40 F CB -1.177 37.626 39.000 -0.328 0.000 0.978 40 F HN -0.022 nan 8.300 nan 0.000 0.474 41 F N 1.041 120.655 119.950 -0.560 0.000 2.102 41 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 41 F C 2.712 178.217 175.800 -0.493 0.000 1.105 41 F CA 1.382 59.006 58.000 -0.628 0.000 1.239 41 F CB -1.598 37.185 39.000 -0.362 0.000 0.991 41 F HN 0.125 nan 8.300 nan 0.000 0.474 42 A N -0.282 122.427 122.820 -0.185 0.000 1.930 42 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 42 A C 2.394 179.777 177.584 -0.334 0.000 1.175 42 A CA 1.646 53.530 52.037 -0.254 0.000 0.627 42 A CB -1.225 17.653 19.000 -0.203 0.000 0.815 42 A HN 0.302 nan 8.150 nan 0.000 0.443 43 A N -0.212 122.333 122.820 -0.459 0.000 1.841 43 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 43 A C 2.170 179.563 177.584 -0.319 0.000 1.195 43 A CA 1.315 53.066 52.037 -0.475 0.000 0.611 43 A CB -0.771 17.807 19.000 -0.704 0.000 0.835 43 A HN 0.469 nan 8.150 nan 0.000 0.443 44 L N -0.501 120.509 121.223 -0.355 0.000 1.976 44 L HA -0.262 4.078 4.340 -0.000 0.000 0.223 44 L C 2.710 179.456 176.870 -0.207 0.000 1.081 44 L CA 2.041 56.711 54.840 -0.284 0.000 0.784 44 L CB -1.083 40.716 42.059 -0.434 0.000 0.896 44 L HN 0.504 nan 8.230 nan 0.000 0.438 45 G N -0.007 108.646 108.800 -0.245 0.000 2.624 45 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.221 45 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.221 45 G C 1.434 176.237 174.900 -0.161 0.000 1.169 45 G CA 1.604 46.573 45.100 -0.218 0.000 0.771 45 G HN 0.475 nan 8.290 nan 0.000 0.598 46 I N 0.421 120.892 120.570 -0.165 0.000 2.202 46 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 46 I C 2.700 178.797 176.117 -0.033 0.000 1.091 46 I CA 0.723 61.961 61.300 -0.103 0.000 1.368 46 I CB -0.218 37.711 38.000 -0.119 0.000 1.058 46 I HN 0.163 nan 8.210 nan 0.000 0.410 47 I N 0.376 120.919 120.570 -0.046 0.000 2.163 47 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 47 I C 2.415 178.589 176.117 0.094 0.000 1.085 47 I CA 1.589 62.897 61.300 0.013 0.000 1.347 47 I CB -0.345 37.634 38.000 -0.035 0.000 1.044 47 I HN 0.189 nan 8.210 nan 0.000 0.408 48 L N 0.061 121.329 121.223 0.075 0.000 2.127 48 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 48 L C 2.466 179.411 176.870 0.125 0.000 1.089 48 L CA 1.415 56.354 54.840 0.164 0.000 0.757 48 L CB -0.424 41.681 42.059 0.077 0.000 0.899 48 L HN 0.268 nan 8.230 nan 0.000 0.434 49 I N -0.341 120.259 120.570 0.050 0.000 2.233 49 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 49 I C 2.786 178.934 176.117 0.052 0.000 1.093 49 I CA 1.058 62.374 61.300 0.027 0.000 1.380 49 I CB -0.366 37.630 38.000 -0.007 0.000 1.067 49 I HN 0.160 nan 8.210 nan 0.000 0.413 50 A N 0.216 123.108 122.820 0.120 0.000 1.948 50 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 50 A C 2.120 179.792 177.584 0.147 0.000 1.177 50 A CA 1.654 53.806 52.037 0.191 0.000 0.636 50 A CB -1.096 18.137 19.000 0.388 0.000 0.815 50 A HN 0.678 nan 8.150 nan 0.000 0.449 51 W N 0.775 122.064 121.300 -0.018 0.000 2.379 51 W HA -0.119 4.541 4.660 -0.000 0.000 0.307 51 W C 2.685 179.149 176.519 -0.091 0.000 1.200 51 W CA 1.337 58.660 57.345 -0.036 0.000 1.297 51 W CB -0.955 28.495 29.460 -0.017 0.000 1.140 51 W HN 0.316 nan 8.180 nan 0.000 0.507 52 S N 0.176 115.837 115.700 -0.065 0.000 2.419 52 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 52 S C 2.020 176.505 174.600 -0.191 0.000 1.019 52 S CA 1.788 59.859 58.200 -0.214 0.000 0.982 52 S CB -0.671 62.448 63.200 -0.134 0.000 0.789 52 S HN 0.261 nan 8.310 nan 0.000 0.490 53 A N 0.445 123.137 122.820 -0.214 0.000 1.930 53 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 53 A C 2.309 179.600 177.584 -0.488 0.000 1.175 53 A CA 1.528 53.339 52.037 -0.377 0.000 0.627 53 A CB -0.809 17.852 19.000 -0.566 0.000 0.815 53 A HN 0.445 nan 8.150 nan 0.000 0.443 54 V N -0.011 119.664 119.914 -0.399 0.000 2.323 54 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 54 V C 2.504 178.519 176.094 -0.131 0.000 1.041 54 V CA 1.805 63.959 62.300 -0.243 0.000 1.025 54 V CB -0.641 31.203 31.823 0.035 0.000 0.656 54 V HN 0.581 nan 8.190 nan 0.000 0.451 55 L N -0.319 120.822 121.223 -0.138 0.000 2.187 55 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 55 L C 2.500 179.292 176.870 -0.130 0.000 1.100 55 L CA 1.631 56.378 54.840 -0.156 0.000 0.765 55 L CB -0.378 41.502 42.059 -0.299 0.000 0.904 55 L HN 0.425 nan 8.230 nan 0.000 0.437 56 Q N -0.375 119.341 119.800 -0.141 0.000 2.376 56 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 56 Q C 1.141 177.088 176.000 -0.089 0.000 0.921 56 Q CA 0.671 56.418 55.803 -0.093 0.000 0.911 56 Q CB 0.592 29.293 28.738 -0.063 0.000 1.032 56 Q HN 0.501 nan 8.270 nan 0.000 0.510 57 G N 1.004 109.724 108.800 -0.133 0.000 2.142 57 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 57 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 57 G C -0.100 174.731 174.900 -0.116 0.000 1.015 57 G CA 0.533 45.571 45.100 -0.104 0.000 0.716 57 G HN 0.367 nan 8.290 nan 0.000 0.508 58 T N -2.156 112.265 114.554 -0.222 0.000 2.894 58 T HA 0.534 4.884 4.350 -0.000 0.000 0.309 58 T C -0.283 174.201 174.700 -0.360 0.000 1.208 58 T CA -0.238 61.757 62.100 -0.176 0.000 1.016 58 T CB 0.994 69.836 68.868 -0.044 0.000 1.192 58 T HN 0.308 nan 8.240 nan 0.000 0.491 59 W N 1.832 123.161 121.300 0.049 0.000 3.008 59 W HA 0.404 5.064 4.660 -0.000 0.000 0.355 59 W C 1.049 177.597 176.519 0.048 0.000 1.095 59 W CA -0.641 56.731 57.345 0.046 0.000 1.738 59 W CB 0.552 30.036 29.460 0.040 0.000 1.091 59 W HN 0.460 nan 8.180 nan 0.000 0.574 60 N N 1.966 120.788 118.700 0.204 0.000 2.468 60 N HA 0.013 4.753 4.740 -0.000 0.000 0.265 60 N C -1.747 173.853 175.510 0.149 0.000 1.199 60 N CA -0.754 52.395 53.050 0.165 0.000 0.928 60 N CB 1.575 40.138 38.487 0.128 0.000 1.059 60 N HN -0.119 nan 8.380 nan 0.000 0.467 61 P HA -0.009 nan 4.420 nan 0.000 0.225 61 P C 0.682 178.074 177.300 0.153 0.000 1.156 61 P CA 1.011 64.190 63.100 0.133 0.000 0.787 61 P CB 0.387 32.156 31.700 0.116 0.000 0.802 62 Q N -1.219 118.695 119.800 0.191 0.000 2.435 62 Q HA 0.087 4.427 4.340 -0.000 0.000 0.207 62 Q C 1.546 177.705 176.000 0.265 0.000 0.956 62 Q CA 0.691 56.669 55.803 0.293 0.000 0.917 62 Q CB -0.137 28.779 28.738 0.297 0.000 0.997 62 Q HN 0.291 nan 8.270 nan 0.000 0.497 63 L N -0.951 120.374 121.223 0.170 0.000 2.547 63 L HA 0.233 4.573 4.340 -0.000 0.000 0.218 63 L C 0.467 177.399 176.870 0.104 0.000 1.048 63 L CA -0.265 54.655 54.840 0.135 0.000 0.859 63 L CB 0.303 42.418 42.059 0.094 0.000 1.128 63 L HN 0.085 nan 8.230 nan 0.000 0.483 64 I N 1.304 121.918 120.570 0.073 0.000 2.919 64 I HA -0.152 4.018 4.170 -0.000 0.000 0.299 64 I C 0.554 176.678 176.117 0.011 0.000 1.221 64 I CA 0.941 62.255 61.300 0.023 0.000 1.424 64 I CB 0.235 38.242 38.000 0.013 0.000 1.358 64 I HN 0.081 nan 8.210 nan 0.000 0.551 65 S N 5.529 121.208 115.700 -0.035 0.000 2.548 65 S HA 0.638 5.108 4.470 -0.000 0.000 0.276 65 S C -0.938 173.521 174.600 -0.234 0.000 1.129 65 S CA -0.694 57.388 58.200 -0.198 0.000 0.931 65 S CB 1.527 64.486 63.200 -0.402 0.000 1.068 65 S HN 0.244 nan 8.310 nan 0.000 0.480 66 V N 5.861 125.633 119.914 -0.237 0.000 2.304 66 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 66 V C -1.283 174.716 176.094 -0.159 0.000 1.018 66 V CA -0.628 61.623 62.300 -0.082 0.000 0.814 66 V CB -0.008 31.857 31.823 0.070 0.000 1.021 66 V HN 0.816 nan 8.190 nan 0.000 0.440 67 Y N 6.037 126.277 120.300 -0.099 0.000 2.307 67 Y HA 0.545 5.095 4.550 0.000 0.000 0.324 67 Y C -1.727 173.877 175.900 -0.494 0.000 1.238 67 Y CA -3.173 54.775 58.100 -0.253 0.000 1.280 67 Y CB 0.205 38.564 38.460 -0.167 0.000 1.248 67 Y HN 0.373 nan 8.280 nan 0.000 0.508 68 P HA 0.137 nan 4.420 nan 0.000 0.277 68 P C -2.625 174.367 177.300 -0.513 0.000 1.276 68 P CA -1.575 60.822 63.100 -1.172 0.000 0.788 68 P CB -0.197 30.467 31.700 -1.727 0.000 1.114 69 P HA 0.009 nan 4.420 nan 0.000 0.265 69 P C -0.103 177.121 177.300 -0.126 0.000 1.187 69 P CA 0.584 63.506 63.100 -0.297 0.000 0.766 69 P CB -0.107 31.478 31.700 -0.192 0.000 0.820 70 A N 3.380 126.218 122.820 0.030 0.000 2.448 70 A HA 0.053 4.373 4.320 -0.000 0.000 0.239 70 A C 1.685 179.304 177.584 0.057 0.000 1.080 70 A CA -0.207 51.859 52.037 0.048 0.000 0.779 70 A CB -0.481 18.567 19.000 0.081 0.000 1.026 70 A HN 0.667 nan 8.150 nan 0.000 0.499 71 L N -0.136 121.032 121.223 -0.092 0.000 2.129 71 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 71 L C 2.171 178.969 176.870 -0.121 0.000 1.087 71 L CA 2.197 56.922 54.840 -0.190 0.000 0.757 71 L CB -0.480 41.430 42.059 -0.247 0.000 0.896 71 L HN 0.982 nan 8.230 nan 0.000 0.434 72 E N -1.885 118.253 120.200 -0.103 0.000 2.512 72 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 72 E C 1.173 177.628 176.600 -0.243 0.000 1.083 72 E CA 0.558 56.854 56.400 -0.174 0.000 0.873 72 E CB -0.271 29.295 29.700 -0.222 0.000 0.897 72 E HN 0.441 nan 8.360 nan 0.000 0.514 73 Y N 0.784 121.046 120.300 -0.064 0.000 2.482 73 Y HA 0.226 4.776 4.550 0.000 0.000 0.270 73 Y C 1.902 177.792 175.900 -0.016 0.000 1.152 73 Y CA 0.326 58.414 58.100 -0.019 0.000 1.292 73 Y CB 0.264 38.734 38.460 0.017 0.000 1.070 73 Y HN 0.252 nan 8.280 nan 0.000 0.528 74 G N 1.078 109.907 108.800 0.049 0.000 2.629 74 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.313 74 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.313 74 G C 0.430 175.256 174.900 -0.124 0.000 1.217 74 G CA 0.757 45.831 45.100 -0.044 0.000 0.994 74 G HN 0.250 nan 8.290 nan 0.000 0.549 75 L N 2.270 123.421 121.223 -0.121 0.000 3.202 75 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 75 L C 1.493 178.523 176.870 0.267 0.000 1.268 75 L CA 0.137 54.844 54.840 -0.222 0.000 1.034 75 L CB 0.206 42.056 42.059 -0.348 0.000 1.407 75 L HN 0.734 nan 8.230 nan 0.000 0.581 76 G N -0.643 108.331 108.800 0.289 0.000 2.583 76 G HA2 0.557 4.517 3.960 -0.000 0.000 0.280 76 G HA3 0.557 4.517 3.960 -0.000 0.000 0.280 76 G C -0.088 174.999 174.900 0.311 0.000 1.376 76 G CA -0.169 45.097 45.100 0.276 0.000 1.043 76 G HN 0.122 nan 8.290 nan 0.000 0.538 77 G N -1.714 107.195 108.800 0.181 0.000 2.504 77 G HA2 0.670 4.630 3.960 -0.000 0.000 0.288 77 G HA3 0.670 4.630 3.960 -0.000 0.000 0.288 77 G C -0.513 174.388 174.900 0.001 0.000 1.182 77 G CA 0.404 45.546 45.100 0.070 0.000 0.894 77 G HN 1.156 nan 8.290 nan 0.000 0.521 78 A N 0.965 123.678 122.820 -0.179 0.000 2.435 78 A HA 0.854 5.174 4.320 -0.000 0.000 0.304 78 A C -2.689 174.748 177.584 -0.245 0.000 1.064 78 A CA -1.466 50.310 52.037 -0.433 0.000 0.727 78 A CB 1.437 19.846 19.000 -0.985 0.000 1.284 78 A HN 0.502 nan 8.150 nan 0.000 0.415 79 P HA -0.036 nan 4.420 nan 0.000 0.263 79 P C 0.931 178.136 177.300 -0.159 0.000 1.168 79 P CA -0.072 62.967 63.100 -0.102 0.000 0.759 79 P CB 0.291 31.962 31.700 -0.050 0.000 0.782 80 L N 3.886 125.025 121.223 -0.140 0.000 2.034 80 L HA -0.267 4.073 4.340 -0.000 0.000 0.217 80 L C 2.245 178.954 176.870 -0.268 0.000 1.077 80 L CA 2.592 57.309 54.840 -0.206 0.000 0.769 80 L CB -1.901 40.017 42.059 -0.235 0.000 0.890 80 L HN 0.492 nan 8.230 nan 0.000 0.435 81 A N -2.047 120.627 122.820 -0.244 0.000 2.235 81 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 81 A C 1.595 179.074 177.584 -0.173 0.000 1.172 81 A CA 0.654 52.550 52.037 -0.236 0.000 0.786 81 A CB -0.287 18.593 19.000 -0.200 0.000 0.804 81 A HN 0.375 nan 8.150 nan 0.000 0.479 82 K N -1.296 118.995 120.400 -0.183 0.000 2.934 82 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 82 K C 0.569 176.994 176.600 -0.292 0.000 1.122 82 K CA 0.416 56.590 56.287 -0.189 0.000 1.033 82 K CB 0.497 32.912 32.500 -0.141 0.000 0.779 82 K HN 0.444 nan 8.250 nan 0.000 0.459 83 G N -0.570 108.091 108.800 -0.231 0.000 2.192 83 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.193 83 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.193 83 G C 0.845 175.638 174.900 -0.178 0.000 0.999 83 G CA -0.095 44.868 45.100 -0.229 0.000 0.659 83 G HN 0.448 nan 8.290 nan 0.000 0.503 84 G N 0.677 109.361 108.800 -0.193 0.000 2.394 84 G HA2 0.106 4.066 3.960 -0.000 0.000 0.215 84 G HA3 0.106 4.066 3.960 -0.000 0.000 0.215 84 G C 1.809 176.647 174.900 -0.104 0.000 1.165 84 G CA 1.213 46.224 45.100 -0.148 0.000 0.784 84 G HN 0.550 nan 8.290 nan 0.000 0.535 85 L N -1.248 119.905 121.223 -0.117 0.000 2.046 85 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 85 L C 2.595 179.447 176.870 -0.031 0.000 1.077 85 L CA 1.208 55.991 54.840 -0.095 0.000 0.747 85 L CB -0.371 41.591 42.059 -0.161 0.000 0.896 85 L HN 0.454 nan 8.230 nan 0.000 0.432 86 W N 1.024 122.198 121.300 -0.211 0.000 2.338 86 W HA -0.261 4.399 4.660 0.000 0.000 0.304 86 W C 2.633 178.996 176.519 -0.260 0.000 1.212 86 W CA 1.611 58.812 57.345 -0.239 0.000 1.264 86 W CB -0.065 29.186 29.460 -0.349 0.000 1.142 86 W HN 0.125 nan 8.180 nan 0.000 0.512 87 Q N -0.221 119.625 119.800 0.077 0.000 2.170 87 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 87 Q C 2.084 177.908 176.000 -0.293 0.000 0.976 87 Q CA 1.992 57.695 55.803 -0.166 0.000 0.858 87 Q CB -0.346 28.248 28.738 -0.240 0.000 0.907 87 Q HN 0.462 nan 8.270 nan 0.000 0.433 88 I N -0.172 120.280 120.570 -0.196 0.000 2.480 88 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 88 I C 2.019 178.004 176.117 -0.221 0.000 1.124 88 I CA 0.599 61.796 61.300 -0.171 0.000 1.444 88 I CB -0.122 37.828 38.000 -0.082 0.000 1.098 88 I HN 0.142 nan 8.210 nan 0.000 0.428 89 I N 0.750 121.182 120.570 -0.230 0.000 2.208 89 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 89 I C 2.538 178.413 176.117 -0.404 0.000 1.097 89 I CA 1.576 62.712 61.300 -0.273 0.000 1.363 89 I CB -0.682 37.208 38.000 -0.183 0.000 1.051 89 I HN 0.209 nan 8.210 nan 0.000 0.413 90 T N 1.156 115.389 114.554 -0.536 0.000 2.720 90 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 90 T C 1.903 176.331 174.700 -0.453 0.000 1.037 90 T CA 1.445 63.191 62.100 -0.591 0.000 1.144 90 T CB -0.292 67.956 68.868 -1.033 0.000 0.864 90 T HN 0.244 nan 8.240 nan 0.000 0.444 91 I N 0.529 120.859 120.570 -0.400 0.000 2.226 91 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 91 I C 2.696 178.557 176.117 -0.425 0.000 1.100 91 I CA 0.772 61.871 61.300 -0.334 0.000 1.374 91 I CB -0.413 37.456 38.000 -0.219 0.000 1.057 91 I HN 0.332 nan 8.210 nan 0.000 0.413 92 C N 0.586 119.657 119.300 -0.381 0.000 2.418 92 C HA -0.214 4.246 4.460 -0.000 0.000 0.280 92 C C 3.201 177.808 174.990 -0.638 0.000 1.223 92 C CA 1.029 59.798 59.018 -0.415 0.000 1.736 92 C CB -1.335 26.229 27.740 -0.294 0.000 2.056 92 C HN 0.622 nan 8.230 nan 0.000 0.459 93 A N -0.046 122.358 122.820 -0.693 0.000 1.915 93 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 93 A C 2.146 178.885 177.584 -1.408 0.000 1.198 93 A CA 2.964 54.329 52.037 -1.120 0.000 0.647 93 A CB -1.305 17.093 19.000 -1.004 0.000 0.825 93 A HN 0.633 nan 8.150 nan 0.000 0.456 94 T N -0.651 113.426 114.554 -0.796 0.000 2.737 94 T HA 0.021 4.371 4.350 -0.000 0.000 0.265 94 T C 2.014 176.379 174.700 -0.558 0.000 1.038 94 T CA 1.446 63.247 62.100 -0.498 0.000 1.144 94 T CB -0.740 67.969 68.868 -0.265 0.000 0.866 94 T HN 0.640 nan 8.240 nan 0.000 0.434 95 G N 1.267 109.557 108.800 -0.850 0.000 2.476 95 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 95 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 95 G C 1.806 176.250 174.900 -0.760 0.000 1.164 95 G CA 1.106 45.380 45.100 -1.378 0.000 0.768 95 G HN 0.588 nan 8.290 nan 0.000 0.560 96 A N 0.264 122.717 122.820 -0.611 0.000 1.898 96 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 96 A C 2.171 179.780 177.584 0.043 0.000 1.181 96 A CA 1.506 53.428 52.037 -0.191 0.000 0.620 96 A CB -0.442 18.365 19.000 -0.321 0.000 0.819 96 A HN 0.249 nan 8.150 nan 0.000 0.442 97 F N 0.016 119.911 119.950 -0.092 0.000 2.084 97 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 97 F C 2.555 178.444 175.800 0.148 0.000 1.111 97 F CA 0.783 58.803 58.000 0.033 0.000 1.224 97 F CB -1.367 37.530 39.000 -0.172 0.000 0.991 97 F HN 0.015 nan 8.300 nan 0.000 0.471 98 V N -0.427 119.590 119.914 0.171 0.000 2.295 98 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 98 V C 2.434 178.606 176.094 0.131 0.000 1.049 98 V CA 2.087 64.446 62.300 0.097 0.000 1.024 98 V CB -1.100 30.725 31.823 0.004 0.000 0.648 98 V HN 0.310 nan 8.190 nan 0.000 0.447 99 S N -1.210 114.608 115.700 0.197 0.000 2.380 99 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 99 S C 1.609 176.396 174.600 0.312 0.000 1.043 99 S CA 1.975 60.359 58.200 0.307 0.000 1.038 99 S CB -0.467 62.997 63.200 0.441 0.000 0.872 99 S HN 0.789 nan 8.310 nan 0.000 0.456 100 W N 2.000 123.421 121.300 0.201 0.000 2.388 100 W HA -0.072 4.589 4.660 0.000 0.000 0.294 100 W C 2.422 179.062 176.519 0.200 0.000 1.212 100 W CA 1.218 58.684 57.345 0.201 0.000 1.271 100 W CB -0.504 29.096 29.460 0.234 0.000 1.126 100 W HN 0.352 nan 8.180 nan 0.000 0.535 101 A N 0.293 123.430 122.820 0.529 0.000 1.930 101 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 101 A C 1.828 179.444 177.584 0.053 0.000 1.175 101 A CA 1.292 53.557 52.037 0.380 0.000 0.627 101 A CB -0.934 18.298 19.000 0.387 0.000 0.815 101 A HN 0.223 nan 8.150 nan 0.000 0.443 102 L N -0.401 120.750 121.223 -0.120 0.000 2.217 102 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 102 L C 2.419 179.146 176.870 -0.240 0.000 1.107 102 L CA 1.754 56.341 54.840 -0.422 0.000 0.783 102 L CB -0.868 40.500 42.059 -1.152 0.000 0.919 102 L HN 0.534 nan 8.230 nan 0.000 0.442 103 R N -0.295 120.169 120.500 -0.061 0.000 2.090 103 R HA -0.123 4.217 4.340 -0.000 0.000 0.228 103 R C 1.995 178.273 176.300 -0.037 0.000 1.110 103 R CA 1.159 57.292 56.100 0.055 0.000 0.973 103 R CB 0.006 30.302 30.300 -0.007 0.000 0.869 103 R HN 0.397 nan 8.270 nan 0.000 0.440 104 E N -0.091 120.037 120.200 -0.119 0.000 2.110 104 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 104 E C 1.959 178.566 176.600 0.012 0.000 0.988 104 E CA 1.488 57.839 56.400 -0.081 0.000 0.804 104 E CB 0.085 29.756 29.700 -0.049 0.000 0.745 104 E HN 0.178 nan 8.360 nan 0.000 0.458 105 V N 1.426 121.340 119.914 0.001 0.000 2.343 105 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 105 V C 2.108 178.246 176.094 0.074 0.000 1.051 105 V CA 1.750 64.051 62.300 0.001 0.000 1.036 105 V CB -0.394 31.321 31.823 -0.180 0.000 0.654 105 V HN 0.237 nan 8.190 nan 0.000 0.451 106 E N -0.209 120.028 120.200 0.062 0.000 2.077 106 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 106 E C 2.196 178.772 176.600 -0.039 0.000 0.989 106 E CA 1.503 57.958 56.400 0.090 0.000 0.800 106 E CB -0.197 29.638 29.700 0.225 0.000 0.746 106 E HN 0.560 nan 8.360 nan 0.000 0.452 107 I N 0.663 121.173 120.570 -0.101 0.000 2.163 107 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 107 I C 2.558 178.640 176.117 -0.059 0.000 1.085 107 I CA 0.816 62.002 61.300 -0.191 0.000 1.347 107 I CB -0.316 37.606 38.000 -0.129 0.000 1.044 107 I HN 0.255 nan 8.210 nan 0.000 0.408 108 C N 0.474 119.801 119.300 0.046 0.000 2.398 108 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 108 C C 2.929 177.966 174.990 0.079 0.000 1.222 108 C CA 1.070 60.148 59.018 0.100 0.000 1.746 108 C CB -1.286 26.628 27.740 0.290 0.000 2.039 108 C HN 0.427 nan 8.230 nan 0.000 0.470 109 R N 0.526 121.110 120.500 0.141 0.000 2.081 109 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 109 R C 2.327 178.654 176.300 0.045 0.000 1.131 109 R CA 1.264 57.429 56.100 0.108 0.000 0.960 109 R CB -0.260 30.133 30.300 0.155 0.000 0.856 109 R HN 0.542 nan 8.270 nan 0.000 0.436 110 K N 0.643 121.044 120.400 0.002 0.000 2.026 110 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 110 K C 1.602 178.230 176.600 0.047 0.000 1.048 110 K CA 1.121 57.416 56.287 0.012 0.000 0.929 110 K CB 0.005 32.471 32.500 -0.056 0.000 0.713 110 K HN 0.152 nan 8.250 nan 0.000 0.439 111 L N 0.461 121.693 121.223 0.014 0.000 2.650 111 L HA 0.059 4.399 4.340 -0.000 0.000 0.235 111 L C 0.768 177.643 176.870 0.009 0.000 1.149 111 L CA 0.264 55.110 54.840 0.010 0.000 0.887 111 L CB -0.297 41.727 42.059 -0.058 0.000 1.021 111 L HN 0.428 nan 8.230 nan 0.000 0.441 112 G N 2.047 110.853 108.800 0.009 0.000 2.422 112 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.301 112 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.301 112 G C 0.325 175.187 174.900 -0.063 0.000 0.981 112 G CA 1.001 46.089 45.100 -0.021 0.000 0.994 112 G HN 0.585 nan 8.290 nan 0.000 0.514 113 I N -2.866 117.655 120.570 -0.082 0.000 3.501 113 I HA 0.919 5.089 4.170 -0.000 0.000 0.297 113 I C 1.008 177.022 176.117 -0.171 0.000 1.199 113 I CA -0.975 60.262 61.300 -0.105 0.000 0.987 113 I CB 1.061 39.012 38.000 -0.082 0.000 1.365 113 I HN 0.130 nan 8.210 nan 0.000 0.574 114 G N 0.059 108.793 108.800 -0.110 0.000 2.539 114 G HA2 0.252 4.212 3.960 -0.000 0.000 0.258 114 G HA3 0.252 4.212 3.960 -0.000 0.000 0.258 114 G C -0.551 174.408 174.900 0.098 0.000 1.202 114 G CA -0.345 44.733 45.100 -0.036 0.000 0.851 114 G HN 0.644 nan 8.290 nan 0.000 0.556 115 Y N -0.002 120.400 120.300 0.170 0.000 2.462 115 Y HA 0.101 4.651 4.550 -0.000 0.000 0.293 115 Y C 2.254 178.235 175.900 0.134 0.000 1.195 115 Y CA -0.332 57.832 58.100 0.106 0.000 1.276 115 Y CB -0.546 37.939 38.460 0.042 0.000 1.082 115 Y HN 0.639 nan 8.280 nan 0.000 0.514 116 H N -0.760 118.392 119.070 0.136 0.000 2.390 116 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 116 H C 2.100 177.545 175.328 0.195 0.000 1.106 116 H CA 2.031 58.145 56.048 0.111 0.000 1.297 116 H CB -0.448 29.326 29.762 0.018 0.000 1.375 116 H HN 0.332 nan 8.280 nan 0.000 0.509 117 I N 0.459 121.209 120.570 0.300 0.000 2.133 117 I HA -0.145 4.025 4.170 -0.000 0.000 0.238 117 I C -0.445 175.842 176.117 0.284 0.000 1.074 117 I CA 0.881 62.322 61.300 0.234 0.000 1.342 117 I CB -1.012 37.080 38.000 0.153 0.000 1.053 117 I HN 0.246 nan 8.210 nan 0.000 0.404 118 P HA -0.221 nan 4.420 nan 0.000 0.217 118 P C 1.811 179.301 177.300 0.317 0.000 1.150 118 P CA 1.588 64.878 63.100 0.317 0.000 0.832 118 P CB -0.222 31.604 31.700 0.209 0.000 0.787 119 F N 1.637 121.679 119.950 0.153 0.000 2.069 119 F HA -0.203 4.324 4.527 0.000 0.000 0.298 119 F C 2.424 178.318 175.800 0.157 0.000 1.113 119 F CA 2.083 60.164 58.000 0.134 0.000 1.214 119 F CB -0.913 38.123 39.000 0.061 0.000 0.978 119 F HN -0.078 nan 8.300 nan 0.000 0.474 120 A N -0.213 122.786 122.820 0.298 0.000 1.940 120 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 120 A C 2.101 179.793 177.584 0.180 0.000 1.176 120 A CA 1.697 53.796 52.037 0.102 0.000 0.631 120 A CB -1.532 17.544 19.000 0.126 0.000 0.814 120 A HN 0.560 nan 8.150 nan 0.000 0.446 121 F N 1.147 121.152 119.950 0.092 0.000 2.146 121 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 121 F C 2.450 178.302 175.800 0.087 0.000 1.096 121 F CA 0.671 58.724 58.000 0.089 0.000 1.275 121 F CB -0.832 38.244 39.000 0.127 0.000 1.008 121 F HN 0.246 nan 8.300 nan 0.000 0.480 122 A N 0.080 122.866 122.820 -0.057 0.000 1.997 122 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 122 A C 2.096 179.637 177.584 -0.072 0.000 1.172 122 A CA 1.919 53.853 52.037 -0.171 0.000 0.645 122 A CB -1.547 17.370 19.000 -0.138 0.000 0.813 122 A HN 0.408 nan 8.150 nan 0.000 0.454 123 F N -0.098 119.721 119.950 -0.218 0.000 2.146 123 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 123 F C 2.780 178.529 175.800 -0.086 0.000 1.096 123 F CA 0.564 58.488 58.000 -0.127 0.000 1.275 123 F CB -0.922 38.028 39.000 -0.083 0.000 1.008 123 F HN 0.263 nan 8.300 nan 0.000 0.480 124 A N 0.367 123.245 122.820 0.098 0.000 1.902 124 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 124 A C 2.322 179.843 177.584 -0.105 0.000 1.181 124 A CA 1.644 53.691 52.037 0.018 0.000 0.623 124 A CB -1.107 17.927 19.000 0.057 0.000 0.818 124 A HN 0.368 nan 8.150 nan 0.000 0.443 125 I N -0.652 119.734 120.570 -0.306 0.000 2.208 125 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 125 I C 2.226 178.337 176.117 -0.010 0.000 1.097 125 I CA 0.862 62.016 61.300 -0.244 0.000 1.363 125 I CB -0.355 37.413 38.000 -0.388 0.000 1.051 125 I HN 0.223 nan 8.210 nan 0.000 0.413 126 L N 0.823 122.025 121.223 -0.035 0.000 2.046 126 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 126 L C 2.801 179.726 176.870 0.092 0.000 1.077 126 L CA 2.086 56.952 54.840 0.042 0.000 0.747 126 L CB -1.645 40.374 42.059 -0.066 0.000 0.896 126 L HN 0.202 nan 8.230 nan 0.000 0.432 127 A N -1.201 121.668 122.820 0.080 0.000 1.873 127 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 127 A C 2.337 180.013 177.584 0.153 0.000 1.193 127 A CA 2.026 54.134 52.037 0.118 0.000 0.629 127 A CB -1.146 17.934 19.000 0.133 0.000 0.826 127 A HN 0.494 nan 8.150 nan 0.000 0.447 128 Y N -0.096 120.226 120.300 0.037 0.000 2.097 128 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 128 Y C 1.922 177.862 175.900 0.067 0.000 1.152 128 Y CA 1.913 60.067 58.100 0.089 0.000 1.136 128 Y CB -0.393 38.098 38.460 0.052 0.000 0.975 128 Y HN 0.186 nan 8.280 nan 0.000 0.498 129 L N -0.010 121.140 121.223 -0.122 0.000 2.201 129 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 129 L C 2.371 178.942 176.870 -0.498 0.000 1.105 129 L CA 2.010 56.574 54.840 -0.459 0.000 0.775 129 L CB -1.398 40.366 42.059 -0.492 0.000 0.913 129 L HN 0.294 nan 8.230 nan 0.000 0.440 130 T N -0.494 114.043 114.554 -0.028 0.000 2.643 130 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 130 T C 1.967 176.740 174.700 0.121 0.000 1.045 130 T CA 1.311 63.534 62.100 0.204 0.000 1.155 130 T CB -0.264 68.744 68.868 0.233 0.000 0.863 130 T HN 0.220 nan 8.240 nan 0.000 0.420 131 L N 1.356 122.648 121.223 0.115 0.000 2.191 131 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 131 L C 2.449 179.389 176.870 0.117 0.000 1.103 131 L CA 0.991 55.956 54.840 0.208 0.000 0.769 131 L CB -0.577 41.683 42.059 0.336 0.000 0.908 131 L HN 0.292 nan 8.230 nan 0.000 0.438 132 V N -5.088 114.757 119.914 -0.115 0.000 3.645 132 V HA 0.156 4.276 4.120 -0.000 0.000 0.275 132 V C 1.235 177.395 176.094 0.109 0.000 1.356 132 V CA 0.149 62.404 62.300 -0.076 0.000 1.051 132 V CB 0.815 32.366 31.823 -0.454 0.000 0.828 132 V HN 0.267 nan 8.190 nan 0.000 0.441 133 L N -1.881 119.320 121.223 -0.038 0.000 2.769 133 L HA 0.537 4.877 4.340 -0.000 0.000 0.175 133 L C 1.947 178.864 176.870 0.079 0.000 1.099 133 L CA 1.038 55.907 54.840 0.048 0.000 0.876 133 L CB -0.272 41.623 42.059 -0.274 0.000 1.498 133 L HN 0.049 nan 8.230 nan 0.000 0.499 134 F N 1.066 121.076 119.950 0.100 0.000 2.069 134 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 134 F C 2.835 178.671 175.800 0.059 0.000 1.113 134 F CA 1.953 59.990 58.000 0.061 0.000 1.214 134 F CB -1.055 37.964 39.000 0.031 0.000 0.978 134 F HN 0.093 nan 8.300 nan 0.000 0.474 135 R N 0.210 120.871 120.500 0.269 0.000 2.070 135 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 135 R C -0.469 175.920 176.300 0.148 0.000 1.137 135 R CA 1.687 57.903 56.100 0.194 0.000 0.945 135 R CB -1.469 28.963 30.300 0.219 0.000 0.845 135 R HN 0.127 nan 8.270 nan 0.000 0.430 136 P HA -0.179 nan 4.420 nan 0.000 0.216 136 P C 1.270 178.534 177.300 -0.060 0.000 1.153 136 P CA 1.206 64.382 63.100 0.127 0.000 0.858 136 P CB 0.051 31.853 31.700 0.169 0.000 0.789 137 V N -1.385 118.478 119.914 -0.085 0.000 2.427 137 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 137 V C 2.283 178.346 176.094 -0.053 0.000 1.051 137 V CA 1.714 63.925 62.300 -0.148 0.000 1.048 137 V CB -0.899 30.901 31.823 -0.038 0.000 0.666 137 V HN 0.137 nan 8.190 nan 0.000 0.456 138 M N -1.691 117.917 119.600 0.015 0.000 2.492 138 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 138 M C 1.817 178.109 176.300 -0.014 0.000 1.090 138 M CA 1.431 56.738 55.300 0.012 0.000 1.110 138 M CB -0.016 32.608 32.600 0.041 0.000 1.407 138 M HN 0.275 nan 8.290 nan 0.000 0.470 139 M N -1.336 118.256 119.600 -0.014 0.000 2.428 139 M HA 0.167 4.647 4.480 -0.000 0.000 0.239 139 M C 1.123 177.462 176.300 0.065 0.000 1.121 139 M CA 0.341 55.614 55.300 -0.043 0.000 1.019 139 M CB 0.614 33.086 32.600 -0.213 0.000 1.485 139 M HN 0.480 nan 8.290 nan 0.000 0.484 140 G N 1.127 109.930 108.800 0.006 0.000 2.179 140 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 140 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 140 G C 0.048 174.890 174.900 -0.096 0.000 0.977 140 G CA 0.162 45.239 45.100 -0.038 0.000 0.641 140 G HN 0.716 nan 8.290 nan 0.000 0.533 141 A N -1.548 121.246 122.820 -0.043 0.000 2.488 141 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 141 A C 0.365 177.830 177.584 -0.198 0.000 1.045 141 A CA 0.241 52.139 52.037 -0.231 0.000 0.703 141 A CB 0.147 18.977 19.000 -0.283 0.000 1.271 141 A HN 0.617 nan 8.150 nan 0.000 0.400 142 W N 1.954 123.213 121.300 -0.068 0.000 2.331 142 W HA -0.101 4.559 4.660 -0.000 0.000 0.291 142 W C 2.071 178.363 176.519 -0.377 0.000 1.214 142 W CA 1.183 58.414 57.345 -0.189 0.000 1.228 142 W CB 0.151 29.471 29.460 -0.235 0.000 1.135 142 W HN 0.880 nan 8.180 nan 0.000 0.537 143 G N -0.976 107.718 108.800 -0.176 0.000 2.625 143 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.214 143 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.214 143 G C 0.808 175.597 174.900 -0.185 0.000 1.132 143 G CA 0.419 45.356 45.100 -0.272 0.000 0.782 143 G HN 0.275 nan 8.290 nan 0.000 0.538 144 Y N 0.896 121.237 120.300 0.068 0.000 2.516 144 Y HA 0.406 4.956 4.550 -0.000 0.000 0.291 144 Y C 2.111 178.256 175.900 0.409 0.000 1.131 144 Y CA -0.608 57.623 58.100 0.219 0.000 1.281 144 Y CB -0.315 38.248 38.460 0.171 0.000 1.013 144 Y HN 0.237 nan 8.280 nan 0.000 0.554 145 A N 0.618 123.597 122.820 0.266 0.000 2.327 145 A HA 0.401 4.721 4.320 -0.000 0.000 0.255 145 A C -0.136 177.253 177.584 -0.325 0.000 1.099 145 A CA -0.545 51.532 52.037 0.067 0.000 0.801 145 A CB -0.413 18.593 19.000 0.010 0.000 1.062 145 A HN 0.249 nan 8.150 nan 0.000 0.496 146 F N -0.402 119.047 119.950 -0.834 0.000 2.371 146 F HA 0.664 5.191 4.527 -0.000 0.000 0.329 146 F C -2.346 173.221 175.800 -0.388 0.000 1.107 146 F CA -3.247 54.045 58.000 -1.180 0.000 1.137 146 F CB -0.042 38.177 39.000 -1.302 0.000 1.214 146 F HN 0.276 nan 8.300 nan 0.000 0.536 147 P HA 0.119 nan 4.420 nan 0.000 0.279 147 P C -1.534 175.781 177.300 0.026 0.000 1.252 147 P CA -0.287 62.676 63.100 -0.229 0.000 0.811 147 P CB 0.639 32.180 31.700 -0.265 0.000 1.035 148 Y N 0.584 120.901 120.300 0.028 0.000 2.627 148 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 148 Y C 1.347 177.203 175.900 -0.073 0.000 1.099 148 Y CA -0.392 57.703 58.100 -0.010 0.000 1.408 148 Y CB -0.313 38.107 38.460 -0.066 0.000 1.247 148 Y HN 0.490 nan 8.280 nan 0.000 0.506 149 G N 1.515 110.386 108.800 0.119 0.000 2.733 149 G HA2 0.377 4.337 3.960 -0.000 0.000 0.297 149 G HA3 0.377 4.337 3.960 -0.000 0.000 0.297 149 G C 0.053 175.032 174.900 0.132 0.000 1.452 149 G CA -0.767 44.374 45.100 0.068 0.000 0.940 149 G HN 0.402 nan 8.290 nan 0.000 0.547 150 I N -0.043 120.573 120.570 0.077 0.000 2.087 150 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 150 I C 2.062 178.177 176.117 -0.003 0.000 1.054 150 I CA 2.072 63.360 61.300 -0.020 0.000 1.311 150 I CB -0.046 37.893 38.000 -0.103 0.000 1.024 150 I HN 0.695 nan 8.210 nan 0.000 0.402 151 W N -0.611 120.797 121.300 0.181 0.000 2.704 151 W HA 0.010 4.670 4.660 0.000 0.000 0.266 151 W C 2.752 179.368 176.519 0.162 0.000 1.266 151 W CA 0.967 58.404 57.345 0.154 0.000 1.377 151 W CB -0.841 28.685 29.460 0.110 0.000 1.082 151 W HN 0.136 nan 8.180 nan 0.000 0.608 152 T N -2.156 112.620 114.554 0.370 0.000 2.867 152 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 152 T C 1.771 176.662 174.700 0.319 0.000 1.057 152 T CA 1.631 63.907 62.100 0.293 0.000 1.136 152 T CB -0.817 68.137 68.868 0.144 0.000 0.874 152 T HN 0.368 nan 8.240 nan 0.000 0.466 153 H N 1.082 120.266 119.070 0.189 0.000 2.456 153 H HA 0.037 4.593 4.556 -0.000 0.000 0.296 153 H C 1.913 177.392 175.328 0.252 0.000 1.079 153 H CA 1.022 57.202 56.048 0.220 0.000 1.322 153 H CB -0.612 29.265 29.762 0.191 0.000 1.388 153 H HN 0.339 nan 8.280 nan 0.000 0.538 154 L N 1.456 122.659 121.223 -0.033 0.000 2.131 154 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 154 L C 2.051 179.006 176.870 0.141 0.000 1.087 154 L CA 1.357 56.161 54.840 -0.060 0.000 0.767 154 L CB -0.423 41.628 42.059 -0.013 0.000 0.917 154 L HN 0.120 nan 8.230 nan 0.000 0.441 155 D N -1.441 119.098 120.400 0.232 0.000 2.104 155 D HA -0.293 4.347 4.640 -0.000 0.000 0.194 155 D C 1.858 178.311 176.300 0.254 0.000 0.994 155 D CA 1.301 55.442 54.000 0.235 0.000 0.830 155 D CB -0.434 40.520 40.800 0.258 0.000 0.959 155 D HN 0.474 nan 8.370 nan 0.000 0.452 156 W N 1.185 122.559 121.300 0.123 0.000 2.374 156 W HA -0.176 4.484 4.660 0.000 0.000 0.288 156 W C 1.981 178.539 176.519 0.064 0.000 1.218 156 W CA 0.956 58.378 57.345 0.128 0.000 1.245 156 W CB -0.042 29.539 29.460 0.203 0.000 1.126 156 W HN -0.236 nan 8.180 nan 0.000 0.545 157 V N -0.183 119.933 119.914 0.336 0.000 2.270 157 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 157 V C 2.439 178.442 176.094 -0.151 0.000 1.043 157 V CA 2.244 64.589 62.300 0.074 0.000 1.014 157 V CB -1.125 30.754 31.823 0.094 0.000 0.645 157 V HN 0.166 nan 8.190 nan 0.000 0.447 158 S N 0.002 115.690 115.700 -0.021 0.000 2.368 158 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 158 S C 1.751 176.368 174.600 0.028 0.000 1.030 158 S CA 2.159 60.376 58.200 0.028 0.000 0.999 158 S CB -0.509 62.786 63.200 0.160 0.000 0.844 158 S HN 0.739 nan 8.310 nan 0.000 0.459 159 N N -0.142 118.545 118.700 -0.021 0.000 2.216 159 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 159 N C 1.613 177.026 175.510 -0.162 0.000 1.017 159 N CA 1.484 54.512 53.050 -0.036 0.000 0.861 159 N CB -0.177 38.298 38.487 -0.019 0.000 0.986 159 N HN 0.281 nan 8.380 nan 0.000 0.428 160 T N -0.156 114.154 114.554 -0.406 0.000 2.746 160 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 160 T C 2.044 176.579 174.700 -0.275 0.000 1.039 160 T CA 1.304 63.130 62.100 -0.457 0.000 1.142 160 T CB -0.627 67.633 68.868 -1.014 0.000 0.866 160 T HN 0.414 nan 8.240 nan 0.000 0.444 161 G N -0.166 108.385 108.800 -0.416 0.000 2.402 161 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 161 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 161 G C 1.163 175.982 174.900 -0.135 0.000 1.162 161 G CA 0.353 45.158 45.100 -0.492 0.000 0.777 161 G HN 0.467 nan 8.290 nan 0.000 0.539 162 Y N 1.198 121.491 120.300 -0.012 0.000 2.519 162 Y HA 0.073 4.623 4.550 0.000 0.000 0.287 162 Y C 3.078 178.959 175.900 -0.032 0.000 1.128 162 Y CA 0.858 58.971 58.100 0.022 0.000 1.282 162 Y CB -0.426 38.027 38.460 -0.012 0.000 1.027 162 Y HN 0.090 nan 8.280 nan 0.000 0.551 163 T N -0.628 113.909 114.554 -0.029 0.000 2.848 163 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 163 T C 0.376 174.738 174.700 -0.563 0.000 1.081 163 T CA 1.728 63.604 62.100 -0.374 0.000 1.125 163 T CB -0.464 68.007 68.868 -0.662 0.000 0.848 163 T HN 0.422 nan 8.240 nan 0.000 0.503 164 Y N 0.029 120.477 120.300 0.246 0.000 2.706 164 Y HA 0.482 5.032 4.550 0.000 0.000 0.255 164 Y C 1.432 177.536 175.900 0.341 0.000 1.163 164 Y CA -0.397 57.892 58.100 0.315 0.000 1.174 164 Y CB 0.152 38.911 38.460 0.499 0.000 1.200 164 Y HN 0.286 nan 8.280 nan 0.000 0.544 165 G N 1.364 110.374 108.800 0.350 0.000 2.525 165 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.248 165 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.248 165 G C -0.433 174.680 174.900 0.355 0.000 1.238 165 G CA -0.396 44.908 45.100 0.340 0.000 0.926 165 G HN 0.370 nan 8.290 nan 0.000 0.574 166 N N 1.069 119.970 118.700 0.334 0.000 2.406 166 N HA 0.235 4.975 4.740 -0.000 0.000 0.274 166 N C 1.140 176.800 175.510 0.251 0.000 1.249 166 N CA 0.201 53.388 53.050 0.227 0.000 0.951 166 N CB -0.309 38.356 38.487 0.298 0.000 1.241 166 N HN 0.508 nan 8.380 nan 0.000 0.485 167 F N 3.117 122.988 119.950 -0.131 0.000 2.373 167 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 167 F C 1.700 177.328 175.800 -0.286 0.000 1.080 167 F CA 1.106 58.990 58.000 -0.193 0.000 1.417 167 F CB 0.011 38.763 39.000 -0.413 0.000 1.070 167 F HN 0.752 nan 8.300 nan 0.000 0.546 168 H N -2.372 116.626 119.070 -0.120 0.000 2.466 168 H HA -0.262 4.294 4.556 -0.000 0.000 0.297 168 H C 1.196 176.317 175.328 -0.346 0.000 1.113 168 H CA 1.583 57.493 56.048 -0.230 0.000 1.273 168 H CB -0.185 29.400 29.762 -0.295 0.000 1.371 168 H HN 0.352 nan 8.280 nan 0.000 0.528 169 Y N 0.190 120.485 120.300 -0.007 0.000 2.490 169 Y HA -0.006 4.544 4.550 -0.000 0.000 0.281 169 Y C 0.745 176.606 175.900 -0.065 0.000 1.174 169 Y CA -0.300 57.876 58.100 0.126 0.000 1.295 169 Y CB -0.031 38.616 38.460 0.312 0.000 1.062 169 Y HN 0.155 nan 8.280 nan 0.000 0.522 170 N N 2.994 121.243 118.700 -0.752 0.000 2.429 170 N HA -0.043 4.697 4.740 -0.000 0.000 0.271 170 N C -1.654 173.271 175.510 -0.975 0.000 1.272 170 N CA -0.942 51.010 53.050 -1.830 0.000 0.921 170 N CB 0.873 37.881 38.487 -2.465 0.000 1.128 170 N HN -0.023 nan 8.380 nan 0.000 0.481 171 P HA -0.223 nan 4.420 nan 0.000 0.215 171 P C 0.849 177.887 177.300 -0.436 0.000 1.157 171 P CA 1.302 64.051 63.100 -0.585 0.000 0.868 171 P CB 0.057 31.109 31.700 -1.079 0.000 0.788 172 A N 0.216 122.735 122.820 -0.501 0.000 1.858 172 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 172 A C 2.473 179.971 177.584 -0.144 0.000 1.190 172 A CA 1.749 53.660 52.037 -0.209 0.000 0.617 172 A CB -2.228 16.707 19.000 -0.109 0.000 0.827 172 A HN 0.224 nan 8.150 nan 0.000 0.443 173 H N -0.223 118.639 119.070 -0.346 0.000 2.400 173 H HA -0.207 4.349 4.556 0.000 0.000 0.295 173 H C 1.956 177.160 175.328 -0.207 0.000 1.118 173 H CA 2.449 58.360 56.048 -0.228 0.000 1.256 173 H CB -0.152 29.399 29.762 -0.351 0.000 1.365 173 H HN 0.529 nan 8.280 nan 0.000 0.502 174 M N -0.513 118.985 119.600 -0.170 0.000 2.156 174 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 174 M C 2.689 178.825 176.300 -0.273 0.000 1.067 174 M CA 1.152 56.323 55.300 -0.214 0.000 1.131 174 M CB -0.154 32.342 32.600 -0.173 0.000 1.368 174 M HN 0.148 nan 8.290 nan 0.000 0.416 175 I N 0.617 121.014 120.570 -0.288 0.000 2.163 175 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 175 I C 2.784 178.710 176.117 -0.317 0.000 1.085 175 I CA 1.434 62.477 61.300 -0.428 0.000 1.347 175 I CB -0.516 37.103 38.000 -0.634 0.000 1.044 175 I HN 0.268 nan 8.210 nan 0.000 0.408 176 A N 0.762 123.525 122.820 -0.095 0.000 1.917 176 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 176 A C 2.293 179.927 177.584 0.083 0.000 1.182 176 A CA 1.755 53.882 52.037 0.150 0.000 0.633 176 A CB -0.967 18.147 19.000 0.191 0.000 0.819 176 A HN 0.448 nan 8.150 nan 0.000 0.448 177 I N -0.451 120.006 120.570 -0.188 0.000 2.614 177 I HA -0.163 4.007 4.170 -0.000 0.000 0.258 177 I C 2.424 178.261 176.117 -0.467 0.000 1.189 177 I CA 1.026 62.088 61.300 -0.396 0.000 1.462 177 I CB -0.144 37.468 38.000 -0.648 0.000 1.092 177 I HN 0.253 nan 8.210 nan 0.000 0.442 178 S N 0.431 115.931 115.700 -0.335 0.000 2.377 178 S HA -0.053 4.417 4.470 -0.000 0.000 0.223 178 S C 1.757 176.242 174.600 -0.192 0.000 1.030 178 S CA 1.032 59.042 58.200 -0.316 0.000 0.970 178 S CB -0.156 62.779 63.200 -0.443 0.000 0.830 178 S HN 0.235 nan 8.310 nan 0.000 0.473 179 F N 1.275 121.167 119.950 -0.096 0.000 2.069 179 F HA -0.036 4.491 4.527 0.000 0.000 0.298 179 F C 1.919 177.676 175.800 -0.071 0.000 1.113 179 F CA 0.797 58.745 58.000 -0.088 0.000 1.214 179 F CB -1.132 37.802 39.000 -0.110 0.000 0.978 179 F HN 0.142 nan 8.300 nan 0.000 0.474 180 F N -0.699 119.335 119.950 0.140 0.000 2.063 180 F HA -0.299 4.228 4.527 0.000 0.000 0.298 180 F C 2.428 178.376 175.800 0.246 0.000 1.109 180 F CA 1.515 59.589 58.000 0.124 0.000 1.212 180 F CB -1.100 37.915 39.000 0.025 0.000 0.973 180 F HN -0.112 nan 8.300 nan 0.000 0.480 181 F N 0.105 120.178 119.950 0.205 0.000 2.146 181 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 181 F C 2.625 178.473 175.800 0.081 0.000 1.096 181 F CA 1.546 59.610 58.000 0.108 0.000 1.275 181 F CB -1.814 37.211 39.000 0.041 0.000 1.008 181 F HN -0.083 nan 8.300 nan 0.000 0.480 182 T N -0.077 114.640 114.554 0.273 0.000 2.708 182 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 182 T C 2.054 176.849 174.700 0.157 0.000 1.037 182 T CA 1.432 63.634 62.100 0.170 0.000 1.146 182 T CB -0.488 68.452 68.868 0.120 0.000 0.865 182 T HN 0.262 nan 8.240 nan 0.000 0.435 183 N N 1.279 120.078 118.700 0.165 0.000 2.149 183 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 183 N C 2.072 177.655 175.510 0.122 0.000 1.019 183 N CA 1.525 54.645 53.050 0.116 0.000 0.857 183 N CB -0.202 38.327 38.487 0.071 0.000 0.997 183 N HN 0.394 nan 8.380 nan 0.000 0.426 184 A N 1.319 124.239 122.820 0.167 0.000 1.933 184 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 184 A C 2.261 179.908 177.584 0.105 0.000 1.175 184 A CA 0.974 53.096 52.037 0.141 0.000 0.628 184 A CB -0.692 18.404 19.000 0.160 0.000 0.814 184 A HN 0.399 nan 8.150 nan 0.000 0.444 185 L N -0.329 120.959 121.223 0.108 0.000 2.017 185 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 185 L C 2.596 179.526 176.870 0.100 0.000 1.073 185 L CA 2.264 57.161 54.840 0.095 0.000 0.745 185 L CB -0.587 41.529 42.059 0.096 0.000 0.894 185 L HN 0.297 nan 8.230 nan 0.000 0.432 186 A N -0.664 122.210 122.820 0.091 0.000 1.930 186 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 186 A C 2.212 179.831 177.584 0.057 0.000 1.175 186 A CA 1.773 53.846 52.037 0.061 0.000 0.627 186 A CB -0.933 18.084 19.000 0.028 0.000 0.815 186 A HN 0.473 nan 8.150 nan 0.000 0.443 187 L N -0.143 121.120 121.223 0.066 0.000 1.994 187 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 187 L C 2.834 179.753 176.870 0.082 0.000 1.071 187 L CA 2.205 57.091 54.840 0.077 0.000 0.745 187 L CB -0.893 41.211 42.059 0.076 0.000 0.892 187 L HN 0.368 nan 8.230 nan 0.000 0.431 188 A N -0.906 121.960 122.820 0.076 0.000 1.917 188 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 188 A C 2.285 179.912 177.584 0.073 0.000 1.182 188 A CA 2.273 54.350 52.037 0.066 0.000 0.633 188 A CB -0.860 18.180 19.000 0.066 0.000 0.819 188 A HN 0.499 nan 8.150 nan 0.000 0.448 189 L N -2.350 118.933 121.223 0.101 0.000 2.127 189 L HA -0.081 4.259 4.340 -0.000 0.000 0.203 189 L C 2.628 179.538 176.870 0.066 0.000 1.080 189 L CA 1.404 56.321 54.840 0.129 0.000 0.768 189 L CB -0.626 41.563 42.059 0.217 0.000 0.924 189 L HN 0.615 nan 8.230 nan 0.000 0.444 190 H N 0.303 119.333 119.070 -0.067 0.000 2.319 190 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 190 H C 2.028 177.312 175.328 -0.073 0.000 1.092 190 H CA 1.725 57.700 56.048 -0.122 0.000 1.302 190 H CB -0.368 29.290 29.762 -0.173 0.000 1.373 190 H HN 0.219 nan 8.280 nan 0.000 0.497 191 G N -0.243 108.508 108.800 -0.082 0.000 2.446 191 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 191 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 191 G C 1.902 176.722 174.900 -0.135 0.000 1.168 191 G CA 1.147 46.169 45.100 -0.130 0.000 0.771 191 G HN 0.629 nan 8.290 nan 0.000 0.551 192 A N -0.159 122.617 122.820 -0.073 0.000 1.968 192 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 192 A C 2.295 179.803 177.584 -0.126 0.000 1.169 192 A CA 1.365 53.359 52.037 -0.073 0.000 0.638 192 A CB -0.317 18.669 19.000 -0.023 0.000 0.812 192 A HN 0.348 nan 8.150 nan 0.000 0.446 193 L N 0.035 121.183 121.223 -0.125 0.000 1.948 193 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 193 L C 2.494 179.259 176.870 -0.176 0.000 1.074 193 L CA 2.159 56.908 54.840 -0.151 0.000 0.753 193 L CB -0.821 41.184 42.059 -0.090 0.000 0.888 193 L HN 0.190 nan 8.230 nan 0.000 0.432 194 V N 0.006 119.786 119.914 -0.223 0.000 2.233 194 V HA -0.407 3.713 4.120 -0.000 0.000 0.252 194 V C 2.603 178.610 176.094 -0.146 0.000 1.063 194 V CA 2.451 64.631 62.300 -0.199 0.000 1.032 194 V CB -0.862 30.784 31.823 -0.295 0.000 0.645 194 V HN 0.484 nan 8.190 nan 0.000 0.446 195 L N 0.882 122.018 121.223 -0.145 0.000 2.079 195 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 195 L C 2.661 179.469 176.870 -0.103 0.000 1.081 195 L CA 2.010 56.787 54.840 -0.105 0.000 0.752 195 L CB -0.762 41.245 42.059 -0.088 0.000 0.896 195 L HN 0.631 nan 8.230 nan 0.000 0.433 196 S N -0.493 115.126 115.700 -0.134 0.000 2.453 196 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 196 S C 2.058 176.585 174.600 -0.123 0.000 1.005 196 S CA 0.606 58.718 58.200 -0.147 0.000 0.949 196 S CB -0.127 62.930 63.200 -0.239 0.000 0.774 196 S HN 0.345 nan 8.310 nan 0.000 0.510 197 A N 1.817 124.569 122.820 -0.113 0.000 1.898 197 A HA 0.533 4.853 4.320 -0.000 0.000 0.214 197 A C 2.413 179.962 177.584 -0.059 0.000 1.183 197 A CA 1.211 53.202 52.037 -0.077 0.000 0.622 197 A CB -1.207 17.754 19.000 -0.065 0.000 0.824 197 A HN 0.821 nan 8.150 nan 0.000 0.444 198 A N -0.883 121.900 122.820 -0.063 0.000 2.123 198 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 198 A C 0.855 178.413 177.584 -0.043 0.000 1.152 198 A CA 0.500 52.508 52.037 -0.048 0.000 0.728 198 A CB -0.126 18.845 19.000 -0.049 0.000 0.814 198 A HN 0.488 nan 8.150 nan 0.000 0.464 199 N N 0.880 119.550 118.700 -0.050 0.000 2.765 199 N HA 0.211 4.951 4.740 -0.000 0.000 0.277 199 N C -2.980 172.503 175.510 -0.044 0.000 1.750 199 N CA -0.765 52.260 53.050 -0.042 0.000 0.827 199 N CB 1.472 39.934 38.487 -0.043 0.000 1.200 199 N HN 0.319 nan 8.380 nan 0.000 0.494 200 P HA 0.118 nan 4.420 nan 0.000 0.286 200 P C 0.032 177.315 177.300 -0.028 0.000 1.293 200 P CA -0.180 62.898 63.100 -0.036 0.000 0.770 200 P CB 1.204 32.887 31.700 -0.028 0.000 1.206 201 E N -0.284 119.903 120.200 -0.022 0.000 2.437 201 E HA -0.039 4.311 4.350 -0.000 0.000 0.263 201 E C 0.234 176.827 176.600 -0.012 0.000 1.030 201 E CA 0.081 56.472 56.400 -0.015 0.000 0.934 201 E CB 0.124 29.819 29.700 -0.009 0.000 0.943 201 E HN 0.175 nan 8.360 nan 0.000 0.444 202 K N 1.367 121.761 120.400 -0.010 0.000 2.476 202 K HA -0.168 4.152 4.320 -0.000 0.000 0.273 202 K C 0.892 177.488 176.600 -0.007 0.000 1.056 202 K CA 1.394 57.675 56.287 -0.008 0.000 1.150 202 K CB -0.335 32.161 32.500 -0.006 0.000 0.838 202 K HN 0.704 nan 8.250 nan 0.000 0.486 203 G N 3.135 111.930 108.800 -0.007 0.000 2.304 203 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 203 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 203 G C -0.049 174.847 174.900 -0.006 0.000 1.014 203 G CA 0.425 45.522 45.100 -0.006 0.000 0.619 203 G HN 0.580 nan 8.290 nan 0.000 0.525 204 K N 1.292 121.687 120.400 -0.007 0.000 2.180 204 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 204 K C 0.433 177.028 176.600 -0.009 0.000 1.014 204 K CA -0.133 56.150 56.287 -0.007 0.000 0.913 204 K CB 0.567 33.063 32.500 -0.007 0.000 1.008 204 K HN 0.524 nan 8.250 nan 0.000 0.490 205 E N 1.037 121.233 120.200 -0.008 0.000 2.349 205 E HA 0.107 4.457 4.350 -0.000 0.000 0.265 205 E C -0.099 176.493 176.600 -0.013 0.000 1.064 205 E CA -0.337 56.057 56.400 -0.009 0.000 0.886 205 E CB 0.529 30.224 29.700 -0.008 0.000 1.036 205 E HN 0.304 nan 8.360 nan 0.000 0.413 206 M N 2.188 121.778 119.600 -0.015 0.000 2.274 206 M HA -0.125 4.355 4.480 -0.000 0.000 0.377 206 M C 0.457 176.747 176.300 -0.017 0.000 1.428 206 M CA 0.901 56.190 55.300 -0.019 0.000 0.907 206 M CB 0.193 32.782 32.600 -0.020 0.000 1.974 206 M HN 0.408 nan 8.290 nan 0.000 0.479 207 R N 1.064 121.552 120.500 -0.020 0.000 2.697 207 R HA 0.475 4.815 4.340 -0.000 0.000 0.262 207 R C -0.055 176.237 176.300 -0.012 0.000 1.255 207 R CA 0.098 56.189 56.100 -0.014 0.000 1.136 207 R CB 0.669 30.959 30.300 -0.016 0.000 1.169 207 R HN 0.761 nan 8.270 nan 0.000 0.594 208 T N -2.987 111.565 114.554 -0.005 0.000 2.865 208 T HA 0.353 4.703 4.350 -0.000 0.000 0.294 208 T C -2.168 172.534 174.700 0.003 0.000 1.119 208 T CA -1.779 60.319 62.100 -0.003 0.000 1.007 208 T CB 1.620 70.488 68.868 0.000 0.000 1.225 208 T HN 0.259 nan 8.240 nan 0.000 0.515 209 P HA -0.152 nan 4.420 nan 0.000 0.219 209 P C 0.161 177.471 177.300 0.017 0.000 1.158 209 P CA 1.494 64.599 63.100 0.009 0.000 0.895 209 P CB -0.489 31.215 31.700 0.005 0.000 0.792 213 D N 1.019 121.470 120.400 0.084 0.000 2.133 213 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 213 D C 1.730 178.093 176.300 0.104 0.000 0.997 213 D CA 2.129 56.165 54.000 0.060 0.000 0.840 213 D CB -0.377 40.427 40.800 0.007 0.000 0.947 213 D HN 0.185 nan 8.370 nan 0.000 0.452 214 T N 0.558 115.176 114.554 0.107 0.000 2.674 214 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 214 T C 1.731 176.508 174.700 0.128 0.000 1.039 214 T CA 0.928 63.085 62.100 0.095 0.000 1.150 214 T CB -0.565 68.354 68.868 0.085 0.000 0.864 214 T HN 0.160 nan 8.240 nan 0.000 0.427 215 F N 0.866 120.858 119.950 0.070 0.000 2.126 215 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 215 F C 1.836 177.688 175.800 0.087 0.000 1.096 215 F CA 1.115 59.160 58.000 0.076 0.000 1.255 215 F CB -0.462 38.602 39.000 0.106 0.000 0.997 215 F HN 0.085 nan 8.300 nan 0.000 0.479 216 F N 0.860 120.805 119.950 -0.007 0.000 2.128 216 F HA -0.008 4.519 4.527 0.000 0.000 0.295 216 F C 2.580 178.288 175.800 -0.153 0.000 1.100 216 F CA 1.503 59.434 58.000 -0.114 0.000 1.260 216 F CB -0.603 38.427 39.000 0.051 0.000 1.009 216 F HN -0.214 nan 8.300 nan 0.000 0.476 217 R N 0.138 120.656 120.500 0.031 0.000 2.096 217 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 217 R C 1.860 178.095 176.300 -0.107 0.000 1.139 217 R CA 1.833 57.920 56.100 -0.022 0.000 0.952 217 R CB -0.668 29.634 30.300 0.003 0.000 0.854 217 R HN 0.184 nan 8.270 nan 0.000 0.436 218 D N 0.329 120.642 120.400 -0.144 0.000 2.158 218 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 218 D C 1.705 177.834 176.300 -0.284 0.000 0.995 218 D CA 1.049 54.937 54.000 -0.187 0.000 0.846 218 D CB -0.050 40.640 40.800 -0.184 0.000 0.941 218 D HN 0.074 nan 8.370 nan 0.000 0.456 219 L N -0.282 120.660 121.223 -0.468 0.000 2.168 219 L HA -0.006 4.334 4.340 -0.000 0.000 0.203 219 L C 1.755 178.397 176.870 -0.380 0.000 1.078 219 L CA 1.048 55.560 54.840 -0.547 0.000 0.780 219 L CB 0.228 41.725 42.059 -0.936 0.000 0.939 219 L HN 0.057 nan 8.230 nan 0.000 0.451 220 V N -4.322 115.385 119.914 -0.345 0.000 3.337 220 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 220 V C 1.116 177.181 176.094 -0.049 0.000 1.505 220 V CA 0.274 62.462 62.300 -0.186 0.000 1.072 220 V CB -0.146 31.567 31.823 -0.182 0.000 0.929 220 V HN 0.478 nan 8.190 nan 0.000 0.455 221 G N 0.059 108.837 108.800 -0.037 0.000 2.184 221 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 221 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 221 G C -0.273 174.725 174.900 0.164 0.000 0.975 221 G CA 0.891 46.014 45.100 0.039 0.000 0.642 221 G HN 1.263 nan 8.290 nan 0.000 0.536 222 Y N 0.225 120.551 120.300 0.044 0.000 2.609 222 Y HA 0.696 5.246 4.550 -0.000 0.000 0.342 222 Y C -0.483 175.540 175.900 0.206 0.000 1.058 222 Y CA -0.778 57.382 58.100 0.100 0.000 1.055 222 Y CB 2.154 40.669 38.460 0.092 0.000 1.292 222 Y HN 0.607 nan 8.280 nan 0.000 0.476 223 S N 4.627 119.888 115.700 -0.732 0.000 2.619 223 S HA 0.358 4.828 4.470 -0.000 0.000 0.280 223 S C -0.174 173.847 174.600 -0.964 0.000 1.150 223 S CA -0.669 57.225 58.200 -0.510 0.000 0.978 223 S CB 1.073 64.160 63.200 -0.187 0.000 1.041 223 S HN 0.869 nan 8.310 nan 0.000 0.485 224 I N 4.245 124.527 120.570 -0.479 0.000 2.928 224 I HA 0.314 4.484 4.170 -0.000 0.000 0.266 224 I C 1.014 177.047 176.117 -0.140 0.000 1.234 224 I CA 1.465 62.650 61.300 -0.192 0.000 1.483 224 I CB -0.416 37.632 38.000 0.079 0.000 1.097 224 I HN 1.098 nan 8.210 nan 0.000 0.455 225 G N 0.011 108.712 108.800 -0.165 0.000 2.757 225 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.638 225 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.638 225 G C 0.424 175.292 174.900 -0.052 0.000 1.344 225 G CA -0.028 45.020 45.100 -0.087 0.000 0.855 225 G HN 0.311 nan 8.290 nan 0.000 0.537 226 T N -2.076 112.476 114.554 -0.002 0.000 3.040 226 T HA 0.275 4.625 4.350 -0.000 0.000 0.252 226 T C 2.393 177.163 174.700 0.117 0.000 1.064 226 T CA 1.710 63.850 62.100 0.067 0.000 1.110 226 T CB 0.071 68.989 68.868 0.083 0.000 0.921 226 T HN 1.297 nan 8.240 nan 0.000 0.480 227 L N 1.890 123.143 121.223 0.050 0.000 2.240 227 L HA 0.441 4.781 4.340 -0.000 0.000 0.211 227 L C 2.346 179.235 176.870 0.033 0.000 1.106 227 L CA 1.561 56.427 54.840 0.043 0.000 0.793 227 L CB -0.965 41.099 42.059 0.007 0.000 0.927 227 L HN 0.350 nan 8.230 nan 0.000 0.446 228 G N -0.313 108.488 108.800 0.002 0.000 2.404 228 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.214 228 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.214 228 G C 1.541 176.404 174.900 -0.061 0.000 1.189 228 G CA 0.748 45.840 45.100 -0.013 0.000 0.789 228 G HN 0.372 nan 8.290 nan 0.000 0.533 229 I N 0.508 120.992 120.570 -0.143 0.000 2.423 229 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 229 I C 2.357 178.216 176.117 -0.429 0.000 1.151 229 I CA 1.329 62.447 61.300 -0.304 0.000 1.421 229 I CB -0.152 37.586 38.000 -0.437 0.000 1.079 229 I HN 0.270 nan 8.210 nan 0.000 0.431 230 H N -0.766 118.169 119.070 -0.224 0.000 2.415 230 H HA 0.097 4.653 4.556 0.000 0.000 0.297 230 H C 2.350 177.602 175.328 -0.127 0.000 1.048 230 H CA 1.017 56.940 56.048 -0.210 0.000 1.365 230 H CB -0.035 29.620 29.762 -0.178 0.000 1.421 230 H HN 0.153 nan 8.280 nan 0.000 0.533 231 R N -0.030 120.469 120.500 -0.003 0.000 2.091 231 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 231 R C 1.864 178.141 176.300 -0.037 0.000 1.136 231 R CA 1.198 57.290 56.100 -0.013 0.000 0.959 231 R CB -0.372 29.926 30.300 -0.004 0.000 0.856 231 R HN 0.159 nan 8.270 nan 0.000 0.437 232 L N 0.039 121.228 121.223 -0.057 0.000 1.932 232 L HA -0.083 4.257 4.340 -0.000 0.000 0.217 232 L C 2.293 179.126 176.870 -0.062 0.000 1.077 232 L CA 2.411 57.222 54.840 -0.048 0.000 0.765 232 L CB -1.348 40.682 42.059 -0.049 0.000 0.888 232 L HN 0.268 nan 8.230 nan 0.000 0.433 233 G N -0.312 108.427 108.800 -0.101 0.000 2.679 233 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.222 233 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.222 233 G C 1.611 176.470 174.900 -0.068 0.000 1.164 233 G CA 1.530 46.580 45.100 -0.083 0.000 0.769 233 G HN 0.434 nan 8.290 nan 0.000 0.610 234 L N 0.336 121.522 121.223 -0.062 0.000 1.956 234 L HA -0.037 4.303 4.340 -0.000 0.000 0.216 234 L C 2.721 179.522 176.870 -0.115 0.000 1.073 234 L CA 2.369 57.171 54.840 -0.063 0.000 0.762 234 L CB -0.949 41.096 42.059 -0.025 0.000 0.889 234 L HN 0.286 nan 8.230 nan 0.000 0.433 235 L N -1.119 120.040 121.223 -0.107 0.000 1.971 235 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 235 L C 2.455 179.199 176.870 -0.211 0.000 1.072 235 L CA 1.928 56.681 54.840 -0.146 0.000 0.758 235 L CB -0.498 41.508 42.059 -0.088 0.000 0.889 235 L HN 0.339 nan 8.230 nan 0.000 0.433 236 L N -0.679 120.469 121.223 -0.124 0.000 1.978 236 L HA -0.308 4.032 4.340 -0.000 0.000 0.218 236 L C 2.806 179.556 176.870 -0.199 0.000 1.075 236 L CA 2.123 56.907 54.840 -0.093 0.000 0.767 236 L CB -1.028 41.062 42.059 0.051 0.000 0.890 236 L HN 0.603 nan 8.230 nan 0.000 0.434 237 S N -0.283 115.322 115.700 -0.159 0.000 2.368 237 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 237 S C 1.990 176.457 174.600 -0.222 0.000 1.029 237 S CA 0.755 58.838 58.200 -0.195 0.000 0.988 237 S CB -0.732 62.407 63.200 -0.101 0.000 0.838 237 S HN 0.336 nan 8.310 nan 0.000 0.462 238 L N 1.364 122.449 121.223 -0.230 0.000 2.042 238 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 238 L C 2.987 179.794 176.870 -0.106 0.000 1.076 238 L CA 1.558 56.236 54.840 -0.269 0.000 0.749 238 L CB -0.974 40.716 42.059 -0.614 0.000 0.893 238 L HN 0.380 nan 8.230 nan 0.000 0.432 239 S N -0.130 115.403 115.700 -0.277 0.000 2.368 239 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 239 S C 2.213 176.745 174.600 -0.114 0.000 1.030 239 S CA 1.167 59.157 58.200 -0.350 0.000 0.999 239 S CB -0.281 62.234 63.200 -1.142 0.000 0.844 239 S HN 0.505 nan 8.310 nan 0.000 0.459 240 A N 0.986 123.659 122.820 -0.246 0.000 1.917 240 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 240 A C 2.289 179.867 177.584 -0.009 0.000 1.182 240 A CA 1.805 53.729 52.037 -0.189 0.000 0.633 240 A CB -0.880 17.511 19.000 -1.016 0.000 0.819 240 A HN 0.374 nan 8.150 nan 0.000 0.448 241 V N -1.539 118.380 119.914 0.008 0.000 2.719 241 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 241 V C 2.160 178.388 176.094 0.222 0.000 1.065 241 V CA 1.639 64.050 62.300 0.185 0.000 1.086 241 V CB -0.806 31.138 31.823 0.202 0.000 0.700 241 V HN 0.657 nan 8.190 nan 0.000 0.467 242 F N 0.472 120.469 119.950 0.078 0.000 2.113 242 F HA -0.134 4.393 4.527 0.000 0.000 0.297 242 F C 1.967 177.682 175.800 -0.143 0.000 1.103 242 F CA 1.688 59.639 58.000 -0.082 0.000 1.248 242 F CB -0.321 38.574 39.000 -0.175 0.000 0.999 242 F HN 0.146 nan 8.300 nan 0.000 0.475 243 F N 0.357 120.381 119.950 0.122 0.000 2.186 243 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 243 F C 2.699 178.490 175.800 -0.014 0.000 1.090 243 F CA 1.462 59.474 58.000 0.020 0.000 1.307 243 F CB -1.202 37.919 39.000 0.201 0.000 1.019 243 F HN -0.111 nan 8.300 nan 0.000 0.489 244 S N 0.145 115.989 115.700 0.240 0.000 2.368 244 S HA -0.304 4.166 4.470 -0.000 0.000 0.226 244 S C 2.365 177.032 174.600 0.112 0.000 1.044 244 S CA 1.463 59.789 58.200 0.211 0.000 1.062 244 S CB -0.801 62.577 63.200 0.296 0.000 0.931 244 S HN 0.400 nan 8.310 nan 0.000 0.440 245 A N 0.992 123.820 122.820 0.013 0.000 1.898 245 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 245 A C 2.111 179.619 177.584 -0.126 0.000 1.181 245 A CA 0.932 52.946 52.037 -0.038 0.000 0.620 245 A CB -0.701 18.255 19.000 -0.074 0.000 0.819 245 A HN 0.451 nan 8.150 nan 0.000 0.442 246 L N 0.246 121.273 121.223 -0.326 0.000 2.013 246 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 246 L C 2.868 179.685 176.870 -0.089 0.000 1.073 246 L CA 2.217 56.877 54.840 -0.301 0.000 0.753 246 L CB -0.475 41.329 42.059 -0.426 0.000 0.890 246 L HN 0.768 nan 8.230 nan 0.000 0.432 247 C N -0.897 118.391 119.300 -0.020 0.000 2.437 247 C HA -0.075 4.385 4.460 -0.000 0.000 0.283 247 C C 2.387 177.444 174.990 0.112 0.000 1.424 247 C CA -0.022 58.992 59.018 -0.008 0.000 1.782 247 C CB -0.391 27.362 27.740 0.022 0.000 1.833 247 C HN 0.516 nan 8.230 nan 0.000 0.532 248 M N -0.510 119.180 119.600 0.150 0.000 2.571 248 M HA 0.219 4.699 4.480 -0.000 0.000 0.259 248 M C 1.864 178.265 176.300 0.168 0.000 1.205 248 M CA 0.450 55.881 55.300 0.218 0.000 1.138 248 M CB -0.757 31.991 32.600 0.248 0.000 1.329 248 M HN 0.354 nan 8.290 nan 0.000 0.503 249 I N 2.355 122.987 120.570 0.103 0.000 2.361 249 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 249 I C 2.091 178.265 176.117 0.095 0.000 1.133 249 I CA 1.314 62.664 61.300 0.083 0.000 1.413 249 I CB -0.346 37.657 38.000 0.006 0.000 1.073 249 I HN 0.313 nan 8.210 nan 0.000 0.424 250 I N -3.352 117.287 120.570 0.114 0.000 3.419 250 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 250 I C 0.292 176.555 176.117 0.244 0.000 1.268 250 I CA 0.235 61.635 61.300 0.167 0.000 1.414 250 I CB -0.706 37.399 38.000 0.175 0.000 1.074 250 I HN -0.051 nan 8.210 nan 0.000 0.457 251 T N 2.351 117.047 114.554 0.236 0.000 2.744 251 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 251 T C 0.852 175.594 174.700 0.069 0.000 0.957 251 T CA 0.453 62.664 62.100 0.187 0.000 1.002 251 T CB 1.220 70.251 68.868 0.272 0.000 0.919 251 T HN 0.622 nan 8.240 nan 0.000 0.468 252 G N 2.705 111.554 108.800 0.082 0.000 2.157 252 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 252 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 252 G C 0.711 175.659 174.900 0.079 0.000 0.979 252 G CA 1.149 46.324 45.100 0.126 0.000 0.650 252 G HN 0.992 nan 8.290 nan 0.000 0.529 253 T N -2.432 112.218 114.554 0.160 0.000 3.464 253 T HA 0.354 4.704 4.350 -0.000 0.000 0.222 253 T C 2.342 177.176 174.700 0.224 0.000 0.982 253 T CA 1.042 63.223 62.100 0.135 0.000 1.132 253 T CB -0.410 68.507 68.868 0.083 0.000 1.226 253 T HN 0.986 nan 8.240 nan 0.000 0.346 254 I N -2.484 118.207 120.570 0.203 0.000 2.852 254 I HA 0.426 4.596 4.170 -0.000 0.000 0.264 254 I C 0.729 176.970 176.117 0.206 0.000 1.179 254 I CA -0.344 61.078 61.300 0.204 0.000 1.480 254 I CB 0.287 38.386 38.000 0.166 0.000 1.111 254 I HN 0.365 nan 8.210 nan 0.000 0.441 255 W N 2.443 123.709 121.300 -0.058 0.000 2.839 255 W HA 0.358 5.018 4.660 -0.000 0.000 0.334 255 W C -1.365 174.984 176.519 -0.282 0.000 1.064 255 W CA -0.984 56.132 57.345 -0.381 0.000 1.236 255 W CB 2.086 31.112 29.460 -0.724 0.000 1.405 255 W HN 0.173 nan 8.180 nan 0.000 0.478 256 F N 1.132 120.599 119.950 -0.805 0.000 2.974 256 F HA 0.332 4.859 4.527 -0.000 0.000 0.357 256 F C 0.333 175.929 175.800 -0.340 0.000 1.114 256 F CA -0.506 57.313 58.000 -0.301 0.000 1.099 256 F CB -0.157 38.766 39.000 -0.129 0.000 1.205 256 F HN -0.119 nan 8.300 nan 0.000 0.535 257 D N 0.930 120.692 120.400 -1.065 0.000 2.496 257 D HA 0.143 4.783 4.640 -0.000 0.000 0.283 257 D C -0.068 176.170 176.300 -0.102 0.000 1.214 257 D CA -0.314 53.341 54.000 -0.575 0.000 1.089 257 D CB 0.293 40.638 40.800 -0.760 0.000 1.141 257 D HN 0.055 nan 8.370 nan 0.000 0.580 258 Q N -0.077 119.789 119.800 0.110 0.000 2.293 258 Q HA 0.026 4.366 4.340 -0.000 0.000 0.263 258 Q C 0.706 177.064 176.000 0.595 0.000 1.002 258 Q CA -0.031 55.971 55.803 0.332 0.000 0.910 258 Q CB 0.894 29.766 28.738 0.223 0.000 1.185 258 Q HN 0.534 nan 8.270 nan 0.000 0.401 259 W N 2.060 123.730 121.300 0.617 0.000 2.350 259 W HA -0.213 4.447 4.660 -0.000 0.000 0.289 259 W C 2.052 178.800 176.519 0.381 0.000 1.215 259 W CA 0.831 58.400 57.345 0.373 0.000 1.236 259 W CB -0.022 29.478 29.460 0.066 0.000 1.130 259 W HN 0.536 nan 8.180 nan 0.000 0.541 260 V N 0.810 121.014 119.914 0.484 0.000 2.392 260 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 260 V C 1.654 177.962 176.094 0.357 0.000 1.059 260 V CA 2.468 64.831 62.300 0.105 0.000 1.051 260 V CB -0.477 31.069 31.823 -0.462 0.000 0.658 260 V HN 0.065 nan 8.190 nan 0.000 0.455 261 D N -1.420 119.212 120.400 0.387 0.000 2.269 261 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 261 D C 1.581 178.141 176.300 0.433 0.000 0.963 261 D CA 1.245 55.465 54.000 0.365 0.000 0.864 261 D CB -0.296 40.693 40.800 0.315 0.000 0.936 261 D HN 0.821 nan 8.370 nan 0.000 0.505 262 W N 0.348 121.753 121.300 0.175 0.000 2.364 262 W HA -0.211 4.449 4.660 -0.000 0.000 0.281 262 W C 1.196 177.676 176.519 -0.065 0.000 1.219 262 W CA 0.930 58.129 57.345 -0.244 0.000 1.220 262 W CB -0.445 28.415 29.460 -0.999 0.000 1.127 262 W HN -0.039 nan 8.180 nan 0.000 0.556 263 W N 0.493 121.927 121.300 0.225 0.000 2.800 263 W HA 0.008 4.668 4.660 -0.000 0.000 0.249 263 W C 2.330 178.737 176.519 -0.187 0.000 1.294 263 W CA 0.907 58.238 57.345 -0.023 0.000 1.402 263 W CB -0.801 28.725 29.460 0.110 0.000 1.126 263 W HN -0.012 nan 8.180 nan 0.000 0.652 264 Q N 0.257 120.116 119.800 0.098 0.000 2.226 264 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 264 Q C 2.182 178.186 176.000 0.007 0.000 0.975 264 Q CA 1.669 57.509 55.803 0.061 0.000 0.866 264 Q CB -0.763 28.034 28.738 0.099 0.000 0.915 264 Q HN 0.654 nan 8.270 nan 0.000 0.440 265 W N -0.221 121.002 121.300 -0.127 0.000 2.341 265 W HA -0.228 4.432 4.660 -0.000 0.000 0.283 265 W C 1.364 177.862 176.519 -0.035 0.000 1.215 265 W CA 0.374 57.626 57.345 -0.156 0.000 1.211 265 W CB -0.977 28.277 29.460 -0.345 0.000 1.131 265 W HN 0.332 nan 8.180 nan 0.000 0.552 266 W N 2.405 123.171 121.300 -0.889 0.000 2.441 266 W HA -0.120 4.540 4.660 -0.000 0.000 0.302 266 W C 2.128 178.541 176.519 -0.177 0.000 1.191 266 W CA 1.972 58.851 57.345 -0.777 0.000 1.327 266 W CB -0.703 28.169 29.460 -0.980 0.000 1.128 266 W HN -0.219 nan 8.180 nan 0.000 0.522 267 V N 1.750 121.659 119.914 -0.007 0.000 2.343 267 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 267 V C 2.030 178.140 176.094 0.027 0.000 1.051 267 V CA 1.854 64.135 62.300 -0.031 0.000 1.036 267 V CB -0.971 30.853 31.823 0.000 0.000 0.654 267 V HN -0.127 nan 8.190 nan 0.000 0.451 268 K N 0.134 120.540 120.400 0.009 0.000 2.525 268 K HA 0.214 4.534 4.320 -0.000 0.000 0.192 268 K C 0.404 176.963 176.600 -0.068 0.000 1.029 268 K CA 0.047 56.336 56.287 0.003 0.000 1.029 268 K CB -0.967 31.548 32.500 0.025 0.000 0.814 268 K HN 0.400 nan 8.250 nan 0.000 0.503 269 L N 2.585 123.696 121.223 -0.186 0.000 2.499 269 L HA -0.016 4.324 4.340 -0.000 0.000 0.273 269 L C -1.001 175.519 176.870 -0.583 0.000 1.195 269 L CA -0.995 53.523 54.840 -0.537 0.000 0.882 269 L CB 0.379 41.720 42.059 -1.197 0.000 1.133 269 L HN 0.040 nan 8.230 nan 0.000 0.483 270 P HA -0.228 nan 4.420 nan 0.000 0.216 270 P C 1.265 178.519 177.300 -0.077 0.000 1.157 270 P CA 1.780 64.814 63.100 -0.109 0.000 0.880 270 P CB -0.214 31.514 31.700 0.046 0.000 0.791 271 W N 0.051 121.135 121.300 -0.360 0.000 2.321 271 W HA -0.121 4.539 4.660 -0.000 0.000 0.285 271 W C 1.452 177.850 176.519 -0.201 0.000 1.213 271 W CA 0.947 58.078 57.345 -0.357 0.000 1.205 271 W CB -2.590 26.551 29.460 -0.533 0.000 1.134 271 W HN 0.329 nan 8.180 nan 0.000 0.549 272 W N -2.132 119.104 121.300 -0.106 0.000 2.121 272 W HA 0.709 5.369 4.660 -0.000 0.000 0.275 272 W C 1.758 178.195 176.519 -0.136 0.000 0.903 272 W CA -0.794 56.480 57.345 -0.118 0.000 1.253 272 W CB -1.259 28.095 29.460 -0.176 0.000 1.016 272 W HN -0.133 nan 8.180 nan 0.000 0.537 273 A N 2.098 125.014 122.820 0.161 0.000 1.971 273 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 273 A C 1.792 179.417 177.584 0.068 0.000 1.182 273 A CA 2.466 54.562 52.037 0.098 0.000 0.649 273 A CB -0.694 18.318 19.000 0.019 0.000 0.818 273 A HN 0.412 nan 8.150 nan 0.000 0.458 274 N N -1.041 117.698 118.700 0.066 0.000 2.197 274 N HA 0.213 4.953 4.740 -0.000 0.000 0.201 274 N C 0.044 175.583 175.510 0.048 0.000 1.148 274 N CA -0.073 53.004 53.050 0.045 0.000 0.883 274 N CB 0.304 38.812 38.487 0.034 0.000 1.012 274 N HN 0.462 nan 8.380 nan 0.000 0.507 275 I N 3.393 124.005 120.570 0.070 0.000 2.683 275 I HA 0.031 4.201 4.170 -0.000 0.000 0.286 275 I C -1.825 174.314 176.117 0.036 0.000 1.175 275 I CA -0.918 60.419 61.300 0.062 0.000 1.429 275 I CB 0.040 38.095 38.000 0.093 0.000 1.371 275 I HN -0.136 nan 8.210 nan 0.000 0.569 276 P HA 0.580 nan 4.420 nan 0.000 0.287 276 P C -0.216 177.089 177.300 0.007 0.000 1.296 276 P CA -0.126 62.982 63.100 0.013 0.000 0.811 276 P CB 1.145 32.853 31.700 0.013 0.000 1.211 277 G N -1.881 106.919 108.800 -0.000 0.000 2.730 277 G HA2 0.422 4.382 3.960 -0.000 0.000 0.686 277 G HA3 0.422 4.382 3.960 -0.000 0.000 0.686 277 G C -0.009 174.881 174.900 -0.018 0.000 1.343 277 G CA 0.122 45.219 45.100 -0.006 0.000 0.826 277 G HN 1.133 nan 8.290 nan 0.000 0.582 278 G N -0.709 108.078 108.800 -0.022 0.000 2.693 278 G HA2 0.108 4.068 3.960 -0.000 0.000 0.226 278 G HA3 0.108 4.068 3.960 -0.000 0.000 0.226 278 G C 0.860 175.741 174.900 -0.032 0.000 1.354 278 G CA 0.335 45.414 45.100 -0.034 0.000 0.873 278 G HN 1.672 nan 8.290 nan 0.000 0.562 279 I N 0.557 121.103 120.570 -0.040 0.000 2.584 279 I HA 0.052 4.222 4.170 -0.000 0.000 0.255 279 I C 1.733 177.833 176.117 -0.028 0.000 1.145 279 I CA 1.275 62.555 61.300 -0.032 0.000 1.462 279 I CB -0.921 37.057 38.000 -0.036 0.000 1.102 279 I HN 0.477 nan 8.210 nan 0.000 0.433 280 N N 0.991 119.669 118.700 -0.036 0.000 2.234 280 N HA 0.231 4.971 4.740 -0.000 0.000 0.227 280 N C 0.688 176.185 175.510 -0.021 0.000 1.151 280 N CA 0.166 53.199 53.050 -0.027 0.000 0.865 280 N CB 1.657 40.124 38.487 -0.034 0.000 1.066 280 N HN 0.261 nan 8.380 nan 0.000 0.515 281 G N 0.000 108.788 108.800 -0.020 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 45.094 45.100 -0.010 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925