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 3du3_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 HAATFFRDLV 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 0.000 177.529 177.584 -0.092 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 2 L N 1.793 122.945 121.223 -0.118 0.000 2.334 2 L HA 0.579 4.919 4.340 0.000 0.000 0.273 2 L C -0.405 176.342 176.870 -0.205 0.000 1.013 2 L CA -0.729 54.004 54.840 -0.178 0.000 0.816 2 L CB 1.621 43.575 42.059 -0.175 0.000 1.278 2 L HN 0.327 nan 8.230 nan 0.000 0.431 3 L N 0.881 121.915 121.223 -0.315 0.000 2.464 3 L HA 0.067 4.407 4.340 0.000 0.000 0.264 3 L C 1.641 178.271 176.870 -0.400 0.000 1.199 3 L CA -0.044 54.532 54.840 -0.439 0.000 0.818 3 L CB 1.330 42.898 42.059 -0.817 0.000 1.102 3 L HN 0.855 nan 8.230 nan 0.000 0.473 4 S N 0.704 116.233 115.700 -0.285 0.000 2.488 4 S HA -0.204 4.266 4.470 0.000 0.000 0.246 4 S C 0.944 175.538 174.600 -0.009 0.000 0.992 4 S CA 1.267 59.410 58.200 -0.094 0.000 0.963 4 S CB -0.508 62.706 63.200 0.024 0.000 0.754 4 S HN 0.675 nan 8.310 nan 0.000 0.519 5 F N -0.628 119.334 119.950 0.019 0.000 2.798 5 F HA 0.592 5.119 4.527 -0.000 0.000 0.328 5 F C 1.441 177.311 175.800 0.118 0.000 1.098 5 F CA -0.857 57.174 58.000 0.052 0.000 1.172 5 F CB -0.168 38.885 39.000 0.088 0.000 1.072 5 F HN 0.144 nan 8.300 nan 0.000 0.555 6 E N 1.572 121.707 120.200 -0.108 0.000 2.150 6 E HA -0.187 4.163 4.350 0.000 0.000 0.193 6 E C 2.338 178.976 176.600 0.064 0.000 0.985 6 E CA 1.017 57.428 56.400 0.018 0.000 0.814 6 E CB -0.019 29.546 29.700 -0.225 0.000 0.752 6 E HN 0.479 nan 8.360 nan 0.000 0.466 7 R N 1.117 121.594 120.500 -0.039 0.000 2.091 7 R HA -0.195 4.145 4.340 0.000 0.000 0.238 7 R C 2.289 178.540 176.300 -0.083 0.000 1.136 7 R CA 2.167 58.218 56.100 -0.082 0.000 0.959 7 R CB -0.227 30.028 30.300 -0.076 0.000 0.856 7 R HN 0.092 nan 8.270 nan 0.000 0.437 8 K N -1.155 119.166 120.400 -0.131 0.000 2.442 8 K HA -0.154 4.166 4.320 0.000 0.000 0.198 8 K C 0.851 177.276 176.600 -0.291 0.000 1.042 8 K CA 1.299 57.448 56.287 -0.231 0.000 0.958 8 K CB -0.050 32.262 32.500 -0.314 0.000 0.766 8 K HN 0.295 nan 8.250 nan 0.000 0.474 9 Y N 1.241 121.541 120.300 -0.001 0.000 2.503 9 Y HA 0.199 4.749 4.550 0.000 0.000 0.278 9 Y C 0.789 176.700 175.900 0.018 0.000 1.111 9 Y CA -0.132 57.978 58.100 0.018 0.000 1.270 9 Y CB 0.401 38.881 38.460 0.033 0.000 1.063 9 Y HN -0.131 nan 8.280 nan 0.000 0.548 10 R N 1.912 122.447 120.500 0.058 0.000 4.556 10 R HA 0.181 4.521 4.340 0.000 0.000 0.197 10 R C -0.505 175.872 176.300 0.128 0.000 1.791 10 R CA -0.148 55.924 56.100 -0.046 0.000 1.526 10 R CB -0.590 29.453 30.300 -0.429 0.000 1.410 10 R HN 0.039 nan 8.270 nan 0.000 0.826 11 V N -1.232 118.808 119.914 0.210 0.000 2.834 11 V HA 0.584 4.704 4.120 0.000 0.000 0.313 11 V C -2.266 173.974 176.094 0.244 0.000 1.060 11 V CA -2.864 59.545 62.300 0.182 0.000 0.989 11 V CB 1.410 33.306 31.823 0.121 0.000 1.041 11 V HN 0.184 nan 8.190 nan 0.000 0.459 12 P HA 0.597 nan 4.420 nan 0.000 0.275 12 P C 0.266 177.649 177.300 0.139 0.000 1.227 12 P CA 1.116 64.326 63.100 0.183 0.000 0.781 12 P CB 0.838 32.624 31.700 0.143 0.000 0.906 13 G N 0.381 109.262 108.800 0.135 0.000 2.479 13 G HA2 0.392 4.352 3.960 0.000 0.000 0.686 13 G HA3 0.392 4.352 3.960 0.000 0.000 0.686 13 G C 0.172 175.125 174.900 0.090 0.000 1.295 13 G CA 0.290 45.453 45.100 0.105 0.000 0.922 13 G HN 1.035 nan 8.290 nan 0.000 0.582 14 G N -2.164 106.685 108.800 0.082 0.000 2.213 14 G HA2 0.177 4.137 3.960 0.000 0.000 0.226 14 G HA3 0.177 4.137 3.960 0.000 0.000 0.226 14 G C 0.983 175.937 174.900 0.090 0.000 0.992 14 G CA 1.165 46.307 45.100 0.071 0.000 0.632 14 G HN 2.701 nan 8.290 nan 0.000 0.511 15 T N -0.015 114.611 114.554 0.120 0.000 2.940 15 T HA 0.581 4.931 4.350 0.000 0.000 0.309 15 T C 1.658 176.448 174.700 0.150 0.000 1.056 15 T CA 0.188 62.390 62.100 0.170 0.000 1.137 15 T CB 1.718 70.699 68.868 0.189 0.000 0.976 15 T HN 0.216 nan 8.240 nan 0.000 0.547 16 L N 1.945 123.288 121.223 0.200 0.000 2.127 16 L HA 0.208 4.548 4.340 0.000 0.000 0.203 16 L C 0.461 177.422 176.870 0.152 0.000 1.080 16 L CA 0.422 55.373 54.840 0.184 0.000 0.768 16 L CB 0.224 42.443 42.059 0.267 0.000 0.924 16 L HN 0.492 nan 8.230 nan 0.000 0.444 17 V N -0.555 119.454 119.914 0.158 0.000 2.531 17 V HA 0.579 4.699 4.120 0.000 0.000 0.301 17 V C 0.492 176.546 176.094 -0.067 0.000 1.034 17 V CA -0.066 62.187 62.300 -0.078 0.000 0.865 17 V CB 1.259 32.831 31.823 -0.418 0.000 0.995 17 V HN 0.420 nan 8.190 nan 0.000 0.424 18 G N 3.524 112.284 108.800 -0.067 0.000 2.131 18 G HA2 0.087 4.047 3.960 0.000 0.000 0.223 18 G HA3 0.087 4.047 3.960 0.000 0.000 0.223 18 G C 0.977 175.918 174.900 0.067 0.000 0.990 18 G CA 0.435 45.546 45.100 0.018 0.000 0.671 18 G HN 2.120 nan 8.290 nan 0.000 0.521 19 G N 1.087 109.922 108.800 0.058 0.000 2.634 19 G HA2 -0.259 3.701 3.960 0.000 0.000 0.309 19 G HA3 -0.259 3.701 3.960 0.000 0.000 0.309 19 G C 1.037 175.983 174.900 0.076 0.000 1.265 19 G CA 1.349 46.484 45.100 0.057 0.000 0.998 19 G HN 2.005 nan 8.290 nan 0.000 0.551 20 N N 1.273 120.001 118.700 0.047 0.000 2.398 20 N HA 0.177 4.917 4.740 0.000 0.000 0.188 20 N C 2.179 177.706 175.510 0.028 0.000 1.122 20 N CA 1.174 54.262 53.050 0.063 0.000 0.866 20 N CB -0.031 38.489 38.487 0.055 0.000 0.970 20 N HN 0.627 nan 8.380 nan 0.000 0.462 21 L N -0.478 120.699 121.223 -0.077 0.000 1.956 21 L HA -0.110 4.230 4.340 0.000 0.000 0.216 21 L C 0.880 177.511 176.870 -0.398 0.000 1.073 21 L CA 1.715 56.340 54.840 -0.358 0.000 0.762 21 L CB -0.235 41.428 42.059 -0.661 0.000 0.889 21 L HN 0.067 nan 8.230 nan 0.000 0.433 22 F N -1.748 118.265 119.950 0.106 0.000 2.641 22 F HA 0.131 4.658 4.527 0.000 0.000 0.302 22 F C 0.481 175.944 175.800 -0.563 0.000 1.098 22 F CA -0.742 57.161 58.000 -0.161 0.000 1.318 22 F CB -0.292 38.556 39.000 -0.253 0.000 1.035 22 F HN -0.036 nan 8.300 nan 0.000 0.551 23 D N 2.357 122.758 120.400 0.000 0.000 2.498 23 D HA 0.201 4.841 4.640 0.000 0.000 0.229 23 D C -0.467 175.882 176.300 0.081 0.000 1.188 23 D CA 0.368 54.368 54.000 0.002 0.000 1.028 23 D CB -0.547 40.344 40.800 0.153 0.000 1.087 23 D HN 0.198 nan 8.370 nan 0.000 0.510 24 F N -0.242 119.534 119.950 -0.290 0.000 2.858 24 F HA 0.581 5.108 4.527 -0.000 0.000 0.319 24 F C -1.467 174.107 175.800 -0.376 0.000 1.166 24 F CA -1.574 56.341 58.000 -0.141 0.000 0.899 24 F CB 0.860 39.883 39.000 0.037 0.000 1.332 24 F HN -0.103 nan 8.300 nan 0.000 0.461 25 W N 0.682 122.182 121.300 0.334 0.000 2.719 25 W HA 0.737 5.397 4.660 -0.000 0.000 0.352 25 W C -1.431 175.254 176.519 0.276 0.000 1.085 25 W CA -1.239 56.245 57.345 0.232 0.000 1.187 25 W CB 2.236 31.828 29.460 0.220 0.000 1.417 25 W HN 0.356 nan 8.180 nan 0.000 0.557 26 V N 2.493 122.681 119.914 0.456 0.000 2.385 26 V HA 0.470 4.590 4.120 0.000 0.000 0.277 26 V C 0.649 176.972 176.094 0.382 0.000 1.012 26 V CA 0.377 62.880 62.300 0.338 0.000 0.832 26 V CB 0.576 32.533 31.823 0.223 0.000 1.028 26 V HN 0.964 nan 8.190 nan 0.000 0.436 27 G N 7.622 116.599 108.800 0.295 0.000 2.550 27 G HA2 -0.203 3.757 3.960 0.000 0.000 0.277 27 G HA3 -0.203 3.757 3.960 0.000 0.000 0.277 27 G C -1.222 173.806 174.900 0.214 0.000 1.190 27 G CA 0.317 45.558 45.100 0.236 0.000 0.971 27 G HN 0.531 nan 8.290 nan 0.000 0.559 28 P HA 0.157 nan 4.420 nan 0.000 0.221 28 P C 0.838 178.178 177.300 0.067 0.000 1.150 28 P CA 0.854 63.928 63.100 -0.044 0.000 0.800 28 P CB -0.051 31.485 31.700 -0.273 0.000 0.787 29 F N -0.712 119.396 119.950 0.263 0.000 2.471 29 F HA 0.163 4.690 4.527 0.000 0.000 0.353 29 F C 1.046 177.022 175.800 0.294 0.000 1.113 29 F CA -0.260 57.888 58.000 0.245 0.000 1.262 29 F CB -0.142 38.940 39.000 0.138 0.000 1.146 29 F HN -0.119 nan 8.300 nan 0.000 0.578 30 Y N 2.833 123.232 120.300 0.164 0.000 2.320 30 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 30 Y C 0.133 175.881 175.900 -0.254 0.000 1.055 30 Y CA -0.742 57.156 58.100 -0.337 0.000 1.143 30 Y CB 0.883 39.110 38.460 -0.387 0.000 1.193 30 Y HN 0.425 nan 8.280 nan 0.000 0.477 31 V N 4.725 123.931 119.914 -1.181 0.000 2.450 31 V HA 0.378 4.498 4.120 0.000 0.000 0.222 31 V C 1.021 176.505 176.094 -1.017 0.000 1.102 31 V CA 0.793 62.547 62.300 -0.910 0.000 1.102 31 V CB -1.279 29.980 31.823 -0.941 0.000 0.715 31 V HN 1.208 nan 8.190 nan 0.000 0.491 32 G N -0.743 107.326 108.800 -1.219 0.000 2.819 32 G HA2 -0.276 3.684 3.960 0.000 0.000 0.682 32 G HA3 -0.276 3.684 3.960 0.000 0.000 0.682 32 G C -0.005 174.754 174.900 -0.236 0.000 1.481 32 G CA 0.222 45.056 45.100 -0.443 0.000 0.904 32 G HN 0.576 nan 8.290 nan 0.000 0.563 33 F N 0.732 120.537 119.950 -0.242 0.000 2.091 33 F HA 0.012 4.539 4.527 0.000 0.000 0.299 33 F C 2.352 177.797 175.800 -0.592 0.000 1.103 33 F CA 2.645 60.210 58.000 -0.724 0.000 1.228 33 F CB -0.345 38.299 39.000 -0.592 0.000 0.984 33 F HN 0.346 nan 8.300 nan 0.000 0.477 34 F N 0.615 120.380 119.950 -0.307 0.000 2.502 34 F HA 0.086 4.612 4.527 -0.000 0.000 0.298 34 F C 2.585 178.250 175.800 -0.224 0.000 1.111 34 F CA 0.878 58.709 58.000 -0.281 0.000 1.445 34 F CB -1.266 37.728 39.000 -0.010 0.000 1.081 34 F HN 0.082 nan 8.300 nan 0.000 0.558 35 G N 0.164 108.891 108.800 -0.122 0.000 2.421 35 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 35 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 35 G C 1.792 176.622 174.900 -0.117 0.000 1.171 35 G CA 1.267 46.287 45.100 -0.134 0.000 0.775 35 G HN 0.240 nan 8.290 nan 0.000 0.543 36 V N 1.608 121.331 119.914 -0.318 0.000 2.307 36 V HA -0.089 4.031 4.120 0.000 0.000 0.245 36 V C 3.328 179.306 176.094 -0.193 0.000 1.045 36 V CA 1.905 64.029 62.300 -0.292 0.000 1.024 36 V CB -1.031 30.450 31.823 -0.571 0.000 0.651 36 V HN 0.487 nan 8.190 nan 0.000 0.449 37 A N 1.038 123.609 122.820 -0.415 0.000 1.859 37 A HA -0.335 3.985 4.320 0.000 0.000 0.217 37 A C 2.568 180.327 177.584 0.292 0.000 1.198 37 A CA 3.324 55.258 52.037 -0.172 0.000 0.629 37 A CB -1.374 17.522 19.000 -0.174 0.000 0.830 37 A HN 0.638 nan 8.150 nan 0.000 0.446 38 T N -3.098 111.641 114.554 0.309 0.000 2.759 38 T HA -0.210 4.140 4.350 0.000 0.000 0.269 38 T C 1.716 176.583 174.700 0.278 0.000 1.042 38 T CA 1.799 64.126 62.100 0.378 0.000 1.140 38 T CB -0.537 68.573 68.868 0.403 0.000 0.864 38 T HN 0.382 nan 8.240 nan 0.000 0.455 39 F N 1.026 121.036 119.950 0.100 0.000 2.134 39 F HA 0.037 4.564 4.527 0.000 0.000 0.299 39 F C 1.817 177.628 175.800 0.019 0.000 1.097 39 F CA 1.250 59.273 58.000 0.038 0.000 1.264 39 F CB -0.646 38.352 39.000 -0.005 0.000 1.001 39 F HN 0.261 nan 8.300 nan 0.000 0.479 40 F N -0.171 119.755 119.950 -0.039 0.000 2.084 40 F HA -0.167 4.360 4.527 0.000 0.000 0.296 40 F C 1.910 177.534 175.800 -0.293 0.000 1.111 40 F CA 1.674 59.543 58.000 -0.217 0.000 1.224 40 F CB -1.021 37.792 39.000 -0.312 0.000 0.991 40 F HN -0.068 nan 8.300 nan 0.000 0.471 41 F N 0.724 120.545 119.950 -0.215 0.000 2.216 41 F HA -0.066 4.460 4.527 -0.000 0.000 0.300 41 F C 2.533 178.106 175.800 -0.379 0.000 1.085 41 F CA 1.229 59.028 58.000 -0.336 0.000 1.326 41 F CB -1.270 37.662 39.000 -0.113 0.000 1.027 41 F HN 0.124 nan 8.300 nan 0.000 0.497 42 A N -0.320 122.410 122.820 -0.150 0.000 1.898 42 A HA 0.100 4.420 4.320 0.000 0.000 0.214 42 A C 2.402 179.786 177.584 -0.333 0.000 1.183 42 A CA 1.264 53.166 52.037 -0.224 0.000 0.622 42 A CB -1.206 17.683 19.000 -0.186 0.000 0.824 42 A HN 0.256 nan 8.150 nan 0.000 0.444 43 A N -0.273 122.248 122.820 -0.499 0.000 1.877 43 A HA -0.059 4.261 4.320 0.000 0.000 0.216 43 A C 2.108 179.480 177.584 -0.352 0.000 1.186 43 A CA 1.797 53.540 52.037 -0.490 0.000 0.620 43 A CB -0.700 17.917 19.000 -0.637 0.000 0.822 43 A HN 0.555 nan 8.150 nan 0.000 0.443 44 L N 0.193 121.154 121.223 -0.435 0.000 1.970 44 L HA -0.099 4.241 4.340 0.000 0.000 0.212 44 L C 2.460 179.194 176.870 -0.227 0.000 1.071 44 L CA 2.518 57.131 54.840 -0.379 0.000 0.751 44 L CB -1.338 40.363 42.059 -0.597 0.000 0.889 44 L HN 0.329 nan 8.230 nan 0.000 0.432 45 G N -1.259 107.406 108.800 -0.225 0.000 2.471 45 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 45 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 45 G C 1.639 176.462 174.900 -0.128 0.000 1.125 45 G CA 0.969 45.967 45.100 -0.171 0.000 0.775 45 G HN 0.465 nan 8.290 nan 0.000 0.548 46 I N -0.077 120.412 120.570 -0.136 0.000 2.339 46 I HA 0.075 4.245 4.170 0.000 0.000 0.245 46 I C 2.535 178.630 176.117 -0.036 0.000 1.096 46 I CA 0.300 61.547 61.300 -0.089 0.000 1.408 46 I CB -0.022 37.911 38.000 -0.112 0.000 1.092 46 I HN 0.079 nan 8.210 nan 0.000 0.423 47 I N 0.550 121.086 120.570 -0.056 0.000 2.163 47 I HA -0.332 3.838 4.170 0.000 0.000 0.243 47 I C 2.243 178.411 176.117 0.085 0.000 1.085 47 I CA 1.584 62.880 61.300 -0.006 0.000 1.347 47 I CB -0.167 37.798 38.000 -0.059 0.000 1.044 47 I HN 0.197 nan 8.210 nan 0.000 0.408 48 L N 0.038 121.305 121.223 0.074 0.000 2.353 48 L HA -0.195 4.145 4.340 0.000 0.000 0.220 48 L C 2.224 179.153 176.870 0.098 0.000 1.133 48 L CA 1.041 55.971 54.840 0.151 0.000 0.798 48 L CB -0.315 41.775 42.059 0.051 0.000 0.922 48 L HN 0.320 nan 8.230 nan 0.000 0.445 49 I N -0.837 119.769 120.570 0.059 0.000 2.731 49 I HA -0.090 4.080 4.170 0.000 0.000 0.260 49 I C 2.699 178.858 176.117 0.069 0.000 1.138 49 I CA 0.698 62.024 61.300 0.043 0.000 1.461 49 I CB -0.220 37.789 38.000 0.015 0.000 1.128 49 I HN 0.130 nan 8.210 nan 0.000 0.438 50 A N 0.581 123.465 122.820 0.107 0.000 1.933 50 A HA -0.254 4.066 4.320 0.000 0.000 0.218 50 A C 2.125 179.790 177.584 0.136 0.000 1.175 50 A CA 1.248 53.370 52.037 0.142 0.000 0.628 50 A CB -0.975 18.146 19.000 0.202 0.000 0.814 50 A HN 0.634 nan 8.150 nan 0.000 0.444 51 W N 0.945 122.222 121.300 -0.038 0.000 2.388 51 W HA -0.108 4.552 4.660 -0.000 0.000 0.294 51 W C 2.613 179.087 176.519 -0.075 0.000 1.212 51 W CA 1.174 58.488 57.345 -0.052 0.000 1.271 51 W CB -0.786 28.651 29.460 -0.039 0.000 1.126 51 W HN 0.350 nan 8.180 nan 0.000 0.535 52 S N 0.124 115.819 115.700 -0.008 0.000 2.402 52 S HA -0.087 4.383 4.470 0.000 0.000 0.229 52 S C 2.084 176.629 174.600 -0.092 0.000 1.021 52 S CA 1.632 59.757 58.200 -0.124 0.000 0.974 52 S CB -0.623 62.531 63.200 -0.078 0.000 0.800 52 S HN 0.185 nan 8.310 nan 0.000 0.484 53 A N 1.265 124.028 122.820 -0.096 0.000 1.972 53 A HA -0.005 4.315 4.320 0.000 0.000 0.219 53 A C 2.409 179.816 177.584 -0.294 0.000 1.169 53 A CA 1.795 53.716 52.037 -0.193 0.000 0.635 53 A CB -1.088 17.748 19.000 -0.274 0.000 0.810 53 A HN 0.939 nan 8.150 nan 0.000 0.446 54 V N -2.152 117.615 119.914 -0.244 0.000 2.379 54 V HA -0.113 4.007 4.120 0.000 0.000 0.245 54 V C 2.190 178.224 176.094 -0.100 0.000 1.044 54 V CA 1.691 63.867 62.300 -0.208 0.000 1.036 54 V CB -0.971 30.818 31.823 -0.056 0.000 0.664 54 V HN 0.424 nan 8.190 nan 0.000 0.453 55 L N -0.034 121.149 121.223 -0.067 0.000 2.265 55 L HA -0.154 4.186 4.340 0.000 0.000 0.215 55 L C 2.867 179.696 176.870 -0.069 0.000 1.117 55 L CA 2.143 56.942 54.840 -0.069 0.000 0.782 55 L CB -0.474 41.509 42.059 -0.125 0.000 0.914 55 L HN 0.498 nan 8.230 nan 0.000 0.441 56 Q N 0.052 119.805 119.800 -0.078 0.000 2.339 56 Q HA 0.027 4.367 4.340 0.000 0.000 0.205 56 Q C 1.039 177.001 176.000 -0.062 0.000 0.925 56 Q CA 0.662 56.436 55.803 -0.049 0.000 0.898 56 Q CB 0.527 29.253 28.738 -0.020 0.000 1.013 56 Q HN 0.444 nan 8.270 nan 0.000 0.504 57 G N 1.212 109.943 108.800 -0.114 0.000 2.291 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.271 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.271 57 G C -0.234 174.595 174.900 -0.119 0.000 1.099 57 G CA 0.637 45.666 45.100 -0.117 0.000 0.919 57 G HN 0.371 nan 8.290 nan 0.000 0.496 58 T N -1.844 112.591 114.554 -0.199 0.000 3.041 58 T HA 0.482 4.832 4.350 0.000 0.000 0.321 58 T C -0.048 174.523 174.700 -0.214 0.000 1.184 58 T CA -0.335 61.693 62.100 -0.120 0.000 1.050 58 T CB 0.806 69.664 68.868 -0.016 0.000 1.159 58 T HN 0.358 nan 8.240 nan 0.000 0.469 59 W N 2.959 124.290 121.300 0.052 0.000 3.239 59 W HA 0.384 5.044 4.660 -0.000 0.000 0.348 59 W C 0.881 177.430 176.519 0.050 0.000 1.183 59 W CA -0.655 56.718 57.345 0.048 0.000 1.819 59 W CB 0.565 30.049 29.460 0.039 0.000 1.091 59 W HN 0.460 nan 8.180 nan 0.000 0.629 60 N N 1.537 120.365 118.700 0.213 0.000 2.414 60 N HA 0.127 4.867 4.740 0.000 0.000 0.256 60 N C -1.565 174.036 175.510 0.151 0.000 1.029 60 N CA -2.112 51.040 53.050 0.169 0.000 0.948 60 N CB 1.569 40.138 38.487 0.137 0.000 1.102 60 N HN -0.193 nan 8.380 nan 0.000 0.496 61 P HA -0.121 nan 4.420 nan 0.000 0.221 61 P C 0.676 178.070 177.300 0.158 0.000 1.145 61 P CA 1.163 64.340 63.100 0.129 0.000 0.795 61 P CB 0.419 32.183 31.700 0.106 0.000 0.775 62 Q N -1.103 118.820 119.800 0.206 0.000 2.378 62 Q HA 0.071 4.411 4.340 0.000 0.000 0.205 62 Q C 1.914 178.101 176.000 0.313 0.000 0.954 62 Q CA 0.809 56.815 55.803 0.340 0.000 0.901 62 Q CB -0.043 28.891 28.738 0.327 0.000 0.981 62 Q HN 0.394 nan 8.270 nan 0.000 0.483 63 L N -0.263 121.078 121.223 0.196 0.000 2.467 63 L HA 0.198 4.538 4.340 0.000 0.000 0.213 63 L C 0.910 177.857 176.870 0.128 0.000 1.053 63 L CA -0.131 54.802 54.840 0.155 0.000 0.847 63 L CB 0.352 42.479 42.059 0.112 0.000 1.075 63 L HN 0.070 nan 8.230 nan 0.000 0.479 64 I N 0.865 121.496 120.570 0.102 0.000 2.821 64 I HA -0.102 4.068 4.170 0.000 0.000 0.294 64 I C 0.387 176.527 176.117 0.039 0.000 1.210 64 I CA 0.859 62.195 61.300 0.060 0.000 1.430 64 I CB 0.252 38.283 38.000 0.051 0.000 1.356 64 I HN 0.086 nan 8.210 nan 0.000 0.563 65 S N 5.650 121.356 115.700 0.009 0.000 2.603 65 S HA 0.483 4.953 4.470 0.000 0.000 0.274 65 S C -0.903 173.615 174.600 -0.135 0.000 1.168 65 S CA -0.607 57.509 58.200 -0.140 0.000 0.963 65 S CB 1.499 64.522 63.200 -0.295 0.000 1.078 65 S HN 0.285 nan 8.310 nan 0.000 0.477 66 V N 6.311 126.127 119.914 -0.164 0.000 2.293 66 V HA 0.443 4.563 4.120 0.000 0.000 0.275 66 V C -1.191 174.827 176.094 -0.128 0.000 1.021 66 V CA -0.499 61.777 62.300 -0.040 0.000 0.815 66 V CB -0.064 31.803 31.823 0.073 0.000 1.025 66 V HN 0.830 nan 8.190 nan 0.000 0.448 67 Y N 5.976 126.230 120.300 -0.078 0.000 2.352 67 Y HA 0.522 5.072 4.550 0.000 0.000 0.326 67 Y C -1.847 173.761 175.900 -0.487 0.000 1.166 67 Y CA -2.786 55.171 58.100 -0.238 0.000 1.182 67 Y CB 0.877 39.234 38.460 -0.171 0.000 1.216 67 Y HN 0.409 nan 8.280 nan 0.000 0.474 68 P HA 0.120 nan 4.420 nan 0.000 0.273 68 P C -2.582 174.407 177.300 -0.518 0.000 1.250 68 P CA -1.464 60.929 63.100 -1.178 0.000 0.793 68 P CB -0.142 30.669 31.700 -1.482 0.000 1.011 69 P HA 0.101 nan 4.420 nan 0.000 0.269 69 P C -0.440 176.794 177.300 -0.110 0.000 1.215 69 P CA 0.063 62.994 63.100 -0.281 0.000 0.780 69 P CB 0.122 31.667 31.700 -0.257 0.000 0.898 70 A N 2.230 125.108 122.820 0.097 0.000 2.351 70 A HA 0.180 4.500 4.320 0.000 0.000 0.257 70 A C 1.531 179.179 177.584 0.108 0.000 1.087 70 A CA -0.490 51.612 52.037 0.108 0.000 0.798 70 A CB -0.506 18.583 19.000 0.149 0.000 1.033 70 A HN 0.628 nan 8.150 nan 0.000 0.488 71 L N 0.156 121.332 121.223 -0.078 0.000 2.556 71 L HA -0.195 4.145 4.340 0.000 0.000 0.230 71 L C 1.674 178.480 176.870 -0.107 0.000 1.163 71 L CA 1.106 55.847 54.840 -0.166 0.000 0.819 71 L CB -0.443 41.484 42.059 -0.220 0.000 0.939 71 L HN 0.779 nan 8.230 nan 0.000 0.452 72 E N -1.351 118.780 120.200 -0.115 0.000 2.250 72 E HA -0.075 4.275 4.350 0.000 0.000 0.192 72 E C 1.612 178.072 176.600 -0.233 0.000 0.986 72 E CA 0.672 56.940 56.400 -0.219 0.000 0.849 72 E CB -0.061 29.411 29.700 -0.380 0.000 0.797 72 E HN 0.427 nan 8.360 nan 0.000 0.482 73 Y N 0.211 120.490 120.300 -0.035 0.000 2.583 73 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 73 Y C 1.723 177.639 175.900 0.027 0.000 1.157 73 Y CA 0.414 58.520 58.100 0.010 0.000 1.315 73 Y CB -0.267 38.214 38.460 0.035 0.000 1.021 73 Y HN 0.095 nan 8.280 nan 0.000 0.536 74 G N 1.006 109.858 108.800 0.088 0.000 2.634 74 G HA2 -0.355 3.605 3.960 0.000 0.000 0.309 74 G HA3 -0.355 3.605 3.960 0.000 0.000 0.309 74 G C 0.359 175.226 174.900 -0.054 0.000 1.265 74 G CA 0.578 45.676 45.100 -0.003 0.000 0.998 74 G HN 0.274 nan 8.290 nan 0.000 0.551 75 L N 2.464 123.618 121.223 -0.116 0.000 2.984 75 L HA 0.489 4.829 4.340 0.000 0.000 0.246 75 L C 1.563 178.632 176.870 0.331 0.000 1.268 75 L CA 0.139 54.804 54.840 -0.291 0.000 1.054 75 L CB -0.379 41.447 42.059 -0.389 0.000 1.393 75 L HN 0.706 nan 8.230 nan 0.000 0.532 76 G N -0.771 108.247 108.800 0.363 0.000 2.557 76 G HA2 0.521 4.481 3.960 0.000 0.000 0.302 76 G HA3 0.521 4.481 3.960 0.000 0.000 0.302 76 G C -0.233 174.871 174.900 0.341 0.000 1.311 76 G CA -0.385 44.910 45.100 0.325 0.000 1.030 76 G HN 0.147 nan 8.290 nan 0.000 0.509 77 G N -1.038 107.867 108.800 0.174 0.000 2.356 77 G HA2 0.642 4.602 3.960 0.000 0.000 0.298 77 G HA3 0.642 4.602 3.960 0.000 0.000 0.298 77 G C -0.069 174.817 174.900 -0.024 0.000 1.145 77 G CA 0.472 45.591 45.100 0.031 0.000 0.850 77 G HN 0.898 nan 8.290 nan 0.000 0.487 78 A N 3.791 126.490 122.820 -0.200 0.000 2.282 78 A HA 0.882 5.202 4.320 0.000 0.000 0.319 78 A C -2.099 175.318 177.584 -0.279 0.000 1.121 78 A CA -1.438 50.327 52.037 -0.453 0.000 0.836 78 A CB 0.846 19.374 19.000 -0.786 0.000 1.146 78 A HN 0.556 nan 8.150 nan 0.000 0.494 79 P HA 0.077 nan 4.420 nan 0.000 0.268 79 P C 1.129 178.307 177.300 -0.204 0.000 1.208 79 P CA -0.284 62.724 63.100 -0.153 0.000 0.777 79 P CB 0.395 32.040 31.700 -0.092 0.000 0.875 80 L N 1.376 122.479 121.223 -0.200 0.000 2.010 80 L HA -0.310 4.030 4.340 0.000 0.000 0.219 80 L C 2.228 178.921 176.870 -0.296 0.000 1.077 80 L CA 2.712 57.377 54.840 -0.292 0.000 0.773 80 L CB -1.267 40.540 42.059 -0.420 0.000 0.892 80 L HN 0.450 nan 8.230 nan 0.000 0.436 81 A N -0.965 121.706 122.820 -0.248 0.000 2.119 81 A HA -0.098 4.222 4.320 0.000 0.000 0.216 81 A C 1.881 179.367 177.584 -0.165 0.000 1.152 81 A CA 0.926 52.841 52.037 -0.204 0.000 0.708 81 A CB -0.093 18.816 19.000 -0.152 0.000 0.805 81 A HN 0.358 nan 8.150 nan 0.000 0.460 82 K N -1.410 118.878 120.400 -0.186 0.000 2.455 82 K HA 0.320 4.640 4.320 0.000 0.000 0.206 82 K C 0.774 177.185 176.600 -0.315 0.000 1.027 82 K CA 0.540 56.703 56.287 -0.206 0.000 1.113 82 K CB 0.661 33.054 32.500 -0.179 0.000 0.850 82 K HN 0.500 nan 8.250 nan 0.000 0.503 83 G N 0.242 108.884 108.800 -0.263 0.000 2.551 83 G HA2 -0.193 3.767 3.960 0.000 0.000 0.186 83 G HA3 -0.193 3.767 3.960 0.000 0.000 0.186 83 G C 1.007 175.790 174.900 -0.195 0.000 1.002 83 G CA -0.160 44.786 45.100 -0.257 0.000 0.723 83 G HN 0.319 nan 8.290 nan 0.000 0.481 84 G N 0.961 109.625 108.800 -0.227 0.000 2.422 84 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 84 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 84 G C 1.786 176.592 174.900 -0.157 0.000 1.146 84 G CA 1.229 46.213 45.100 -0.192 0.000 0.769 84 G HN 0.505 nan 8.290 nan 0.000 0.547 85 L N -1.168 119.950 121.223 -0.175 0.000 2.083 85 L HA -0.050 4.290 4.340 0.000 0.000 0.209 85 L C 2.583 179.404 176.870 -0.082 0.000 1.083 85 L CA 1.296 56.032 54.840 -0.174 0.000 0.752 85 L CB -0.276 41.636 42.059 -0.245 0.000 0.899 85 L HN 0.538 nan 8.230 nan 0.000 0.433 86 W N 0.715 121.861 121.300 -0.257 0.000 2.425 86 W HA -0.182 4.478 4.660 0.000 0.000 0.277 86 W C 2.459 178.805 176.519 -0.288 0.000 1.231 86 W CA 1.041 58.206 57.345 -0.299 0.000 1.248 86 W CB 0.079 29.299 29.460 -0.401 0.000 1.117 86 W HN 0.133 nan 8.180 nan 0.000 0.568 87 Q N 0.065 119.871 119.800 0.010 0.000 2.083 87 Q HA -0.148 4.192 4.340 0.000 0.000 0.198 87 Q C 2.151 177.966 176.000 -0.309 0.000 0.969 87 Q CA 1.933 57.605 55.803 -0.219 0.000 0.838 87 Q CB -0.328 28.252 28.738 -0.262 0.000 0.900 87 Q HN 0.401 nan 8.270 nan 0.000 0.436 88 I N 0.476 120.919 120.570 -0.212 0.000 2.252 88 I HA -0.248 3.922 4.170 0.000 0.000 0.245 88 I C 2.156 178.160 176.117 -0.189 0.000 1.102 88 I CA 0.986 62.188 61.300 -0.165 0.000 1.385 88 I CB -0.275 37.663 38.000 -0.105 0.000 1.064 88 I HN 0.197 nan 8.210 nan 0.000 0.414 89 I N 0.575 121.016 120.570 -0.215 0.000 2.226 89 I HA -0.255 3.915 4.170 0.000 0.000 0.245 89 I C 2.554 178.490 176.117 -0.301 0.000 1.100 89 I CA 1.587 62.760 61.300 -0.213 0.000 1.374 89 I CB -0.692 37.231 38.000 -0.128 0.000 1.057 89 I HN 0.246 nan 8.210 nan 0.000 0.413 90 T N 1.296 115.584 114.554 -0.444 0.000 2.788 90 T HA -0.117 4.233 4.350 0.000 0.000 0.268 90 T C 1.921 176.425 174.700 -0.327 0.000 1.044 90 T CA 1.281 63.107 62.100 -0.456 0.000 1.139 90 T CB -0.220 68.160 68.868 -0.813 0.000 0.867 90 T HN 0.245 nan 8.240 nan 0.000 0.454 91 I N 0.383 120.776 120.570 -0.295 0.000 2.226 91 I HA -0.179 3.991 4.170 0.000 0.000 0.245 91 I C 2.609 178.595 176.117 -0.219 0.000 1.100 91 I CA 0.789 61.965 61.300 -0.206 0.000 1.374 91 I CB -0.338 37.583 38.000 -0.131 0.000 1.057 91 I HN 0.329 nan 8.210 nan 0.000 0.413 92 C N 0.475 119.653 119.300 -0.203 0.000 2.446 92 C HA -0.074 4.386 4.460 0.000 0.000 0.277 92 C C 3.178 177.918 174.990 -0.418 0.000 1.275 92 C CA 0.873 59.797 59.018 -0.157 0.000 1.727 92 C CB -1.065 26.594 27.740 -0.135 0.000 2.010 92 C HN 0.593 nan 8.230 nan 0.000 0.486 93 A N 0.196 122.679 122.820 -0.561 0.000 1.851 93 A HA -0.205 4.115 4.320 0.000 0.000 0.216 93 A C 2.204 178.996 177.584 -1.320 0.000 1.195 93 A CA 2.688 54.104 52.037 -1.036 0.000 0.622 93 A CB -1.414 17.013 19.000 -0.956 0.000 0.831 93 A HN 0.528 nan 8.150 nan 0.000 0.444 94 T N -0.133 113.975 114.554 -0.744 0.000 2.665 94 T HA -0.138 4.212 4.350 0.000 0.000 0.268 94 T C 1.926 176.336 174.700 -0.483 0.000 1.035 94 T CA 1.813 63.652 62.100 -0.435 0.000 1.151 94 T CB -0.800 67.961 68.868 -0.178 0.000 0.862 94 T HN 0.644 nan 8.240 nan 0.000 0.438 95 G N 0.949 109.340 108.800 -0.682 0.000 2.440 95 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 95 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 95 G C 1.822 176.151 174.900 -0.952 0.000 1.154 95 G CA 1.041 45.412 45.100 -1.215 0.000 0.767 95 G HN 0.606 nan 8.290 nan 0.000 0.552 96 A N 0.658 123.080 122.820 -0.663 0.000 1.858 96 A HA 0.110 4.430 4.320 0.000 0.000 0.216 96 A C 2.187 179.834 177.584 0.105 0.000 1.190 96 A CA 1.610 53.520 52.037 -0.211 0.000 0.617 96 A CB -0.573 18.236 19.000 -0.319 0.000 0.827 96 A HN 0.229 nan 8.150 nan 0.000 0.443 97 F N 0.180 120.065 119.950 -0.108 0.000 2.046 97 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 97 F C 2.651 178.514 175.800 0.106 0.000 1.123 97 F CA 0.934 58.937 58.000 0.005 0.000 1.199 97 F CB -1.480 37.399 39.000 -0.201 0.000 0.972 97 F HN 0.026 nan 8.300 nan 0.000 0.474 98 V N -0.383 119.627 119.914 0.160 0.000 2.282 98 V HA -0.318 3.802 4.120 0.000 0.000 0.249 98 V C 2.449 178.625 176.094 0.136 0.000 1.057 98 V CA 2.186 64.538 62.300 0.086 0.000 1.032 98 V CB -1.127 30.696 31.823 -0.000 0.000 0.645 98 V HN 0.311 nan 8.190 nan 0.000 0.447 99 S N -1.557 114.248 115.700 0.176 0.000 2.382 99 S HA -0.221 4.249 4.470 0.000 0.000 0.228 99 S C 1.594 176.368 174.600 0.289 0.000 1.027 99 S CA 1.508 59.885 58.200 0.295 0.000 0.991 99 S CB -0.391 63.025 63.200 0.360 0.000 0.823 99 S HN 0.801 nan 8.310 nan 0.000 0.469 100 W N 2.237 123.650 121.300 0.189 0.000 2.402 100 W HA -0.050 4.610 4.660 0.000 0.000 0.286 100 W C 2.256 178.882 176.519 0.179 0.000 1.221 100 W CA 1.138 58.597 57.345 0.191 0.000 1.257 100 W CB -0.403 29.195 29.460 0.231 0.000 1.120 100 W HN 0.341 nan 8.180 nan 0.000 0.551 101 A N 0.775 123.862 122.820 0.445 0.000 1.872 101 A HA -0.140 4.180 4.320 0.000 0.000 0.214 101 A C 2.151 179.745 177.584 0.016 0.000 1.187 101 A CA 1.394 53.634 52.037 0.339 0.000 0.614 101 A CB -1.130 18.056 19.000 0.311 0.000 0.826 101 A HN 0.277 nan 8.150 nan 0.000 0.442 102 L N -0.846 120.275 121.223 -0.170 0.000 2.131 102 L HA -0.151 4.189 4.340 0.000 0.000 0.210 102 L C 2.756 179.376 176.870 -0.417 0.000 1.092 102 L CA 1.528 56.067 54.840 -0.502 0.000 0.759 102 L CB -0.394 40.936 42.059 -1.216 0.000 0.903 102 L HN 0.502 nan 8.230 nan 0.000 0.435 103 R N 0.529 120.883 120.500 -0.244 0.000 2.075 103 R HA -0.174 4.166 4.340 0.000 0.000 0.232 103 R C 2.026 178.251 176.300 -0.126 0.000 1.126 103 R CA 1.427 57.475 56.100 -0.088 0.000 0.963 103 R CB -0.077 30.164 30.300 -0.099 0.000 0.858 103 R HN 0.381 nan 8.270 nan 0.000 0.435 104 E N -0.069 120.022 120.200 -0.182 0.000 2.118 104 E HA -0.172 4.178 4.350 0.000 0.000 0.195 104 E C 1.997 178.586 176.600 -0.019 0.000 0.992 104 E CA 1.540 57.868 56.400 -0.120 0.000 0.804 104 E CB 0.046 29.701 29.700 -0.075 0.000 0.741 104 E HN 0.195 nan 8.360 nan 0.000 0.458 105 V N 1.499 121.399 119.914 -0.024 0.000 2.295 105 V HA -0.259 3.861 4.120 0.000 0.000 0.246 105 V C 2.147 178.267 176.094 0.044 0.000 1.049 105 V CA 1.816 64.124 62.300 0.013 0.000 1.024 105 V CB -0.413 31.331 31.823 -0.131 0.000 0.648 105 V HN 0.242 nan 8.190 nan 0.000 0.447 106 E N -0.365 119.830 120.200 -0.008 0.000 2.077 106 E HA -0.214 4.136 4.350 0.000 0.000 0.193 106 E C 2.174 178.718 176.600 -0.093 0.000 0.989 106 E CA 1.533 57.943 56.400 0.016 0.000 0.800 106 E CB -0.190 29.584 29.700 0.123 0.000 0.746 106 E HN 0.559 nan 8.360 nan 0.000 0.452 107 I N 0.502 120.980 120.570 -0.154 0.000 2.252 107 I HA -0.315 3.855 4.170 0.000 0.000 0.245 107 I C 2.543 178.606 176.117 -0.089 0.000 1.102 107 I CA 0.624 61.785 61.300 -0.233 0.000 1.385 107 I CB -0.224 37.663 38.000 -0.187 0.000 1.064 107 I HN 0.219 nan 8.210 nan 0.000 0.414 108 C N 0.551 119.852 119.300 0.003 0.000 2.385 108 C HA -0.237 4.223 4.460 0.000 0.000 0.275 108 C C 2.957 177.965 174.990 0.030 0.000 1.207 108 C CA 1.295 60.340 59.018 0.045 0.000 1.760 108 C CB -1.271 26.594 27.740 0.209 0.000 2.051 108 C HN 0.426 nan 8.230 nan 0.000 0.467 109 R N 0.361 120.922 120.500 0.102 0.000 2.062 109 R HA -0.102 4.238 4.340 0.000 0.000 0.229 109 R C 2.352 178.676 176.300 0.040 0.000 1.128 109 R CA 1.249 57.408 56.100 0.099 0.000 0.960 109 R CB -0.338 30.043 30.300 0.135 0.000 0.855 109 R HN 0.521 nan 8.270 nan 0.000 0.432 110 K N 0.851 121.252 120.400 0.002 0.000 2.103 110 K HA -0.122 4.198 4.320 0.000 0.000 0.207 110 K C 1.718 178.350 176.600 0.052 0.000 1.048 110 K CA 1.255 57.552 56.287 0.017 0.000 0.930 110 K CB 0.008 32.477 32.500 -0.053 0.000 0.716 110 K HN 0.151 nan 8.250 nan 0.000 0.444 111 L N -0.524 120.710 121.223 0.019 0.000 2.492 111 L HA 0.090 4.430 4.340 0.000 0.000 0.223 111 L C 1.023 177.903 176.870 0.017 0.000 1.132 111 L CA 0.498 55.353 54.840 0.026 0.000 0.850 111 L CB 0.107 42.141 42.059 -0.042 0.000 0.966 111 L HN 0.545 nan 8.230 nan 0.000 0.454 112 G N 1.440 110.238 108.800 -0.004 0.000 2.176 112 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 112 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 112 G C 0.314 175.165 174.900 -0.081 0.000 1.024 112 G CA 0.646 45.730 45.100 -0.027 0.000 0.755 112 G HN 0.469 nan 8.290 nan 0.000 0.507 113 I N -2.265 118.236 120.570 -0.116 0.000 3.501 113 I HA 0.898 5.068 4.170 0.000 0.000 0.297 113 I C 1.057 177.006 176.117 -0.280 0.000 1.199 113 I CA -0.880 60.333 61.300 -0.145 0.000 0.987 113 I CB 0.880 38.819 38.000 -0.102 0.000 1.365 113 I HN 0.150 nan 8.210 nan 0.000 0.574 114 G N 0.099 108.790 108.800 -0.181 0.000 2.606 114 G HA2 0.252 4.212 3.960 0.000 0.000 0.252 114 G HA3 0.252 4.212 3.960 0.000 0.000 0.252 114 G C -0.742 174.069 174.900 -0.148 0.000 1.206 114 G CA -0.304 44.706 45.100 -0.149 0.000 0.861 114 G HN 0.662 nan 8.290 nan 0.000 0.561 115 Y N -0.468 119.861 120.300 0.049 0.000 2.571 115 Y HA 0.187 4.737 4.550 -0.000 0.000 0.275 115 Y C 2.010 177.936 175.900 0.044 0.000 1.179 115 Y CA -0.452 57.657 58.100 0.015 0.000 1.242 115 Y CB -0.262 38.173 38.460 -0.042 0.000 1.126 115 Y HN 0.647 nan 8.280 nan 0.000 0.524 116 H N -0.686 118.471 119.070 0.145 0.000 2.422 116 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 116 H C 1.984 177.450 175.328 0.230 0.000 1.098 116 H CA 2.033 58.179 56.048 0.164 0.000 1.315 116 H CB -0.140 29.660 29.762 0.062 0.000 1.382 116 H HN 0.330 nan 8.280 nan 0.000 0.523 117 I N 0.390 121.138 120.570 0.296 0.000 2.110 117 I HA -0.152 4.018 4.170 0.000 0.000 0.236 117 I C -0.525 175.756 176.117 0.274 0.000 1.068 117 I CA 0.839 62.273 61.300 0.224 0.000 1.333 117 I CB -1.000 37.086 38.000 0.143 0.000 1.054 117 I HN 0.216 nan 8.210 nan 0.000 0.402 118 P HA -0.227 nan 4.420 nan 0.000 0.216 118 P C 1.704 179.199 177.300 0.326 0.000 1.150 118 P CA 1.615 64.901 63.100 0.311 0.000 0.843 118 P CB -0.203 31.628 31.700 0.219 0.000 0.787 119 F N 1.150 121.206 119.950 0.177 0.000 2.075 119 F HA -0.123 4.404 4.527 0.000 0.000 0.297 119 F C 2.337 178.268 175.800 0.219 0.000 1.113 119 F CA 1.712 59.810 58.000 0.163 0.000 1.218 119 F CB -1.013 38.042 39.000 0.092 0.000 0.984 119 F HN -0.102 nan 8.300 nan 0.000 0.472 120 A N -0.205 122.705 122.820 0.149 0.000 1.933 120 A HA -0.205 4.115 4.320 0.000 0.000 0.218 120 A C 2.133 179.803 177.584 0.142 0.000 1.175 120 A CA 1.450 53.479 52.037 -0.012 0.000 0.628 120 A CB -1.578 17.460 19.000 0.064 0.000 0.814 120 A HN 0.511 nan 8.150 nan 0.000 0.444 121 F N 1.404 121.390 119.950 0.062 0.000 2.171 121 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 121 F C 2.388 178.233 175.800 0.075 0.000 1.090 121 F CA 0.708 58.751 58.000 0.071 0.000 1.293 121 F CB -0.745 38.317 39.000 0.102 0.000 1.013 121 F HN 0.242 nan 8.300 nan 0.000 0.486 122 A N -0.609 122.185 122.820 -0.043 0.000 2.076 122 A HA -0.175 4.145 4.320 0.000 0.000 0.220 122 A C 1.998 179.499 177.584 -0.139 0.000 1.160 122 A CA 1.385 53.309 52.037 -0.188 0.000 0.653 122 A CB -1.428 17.500 19.000 -0.120 0.000 0.801 122 A HN 0.387 nan 8.150 nan 0.000 0.455 123 F N -0.217 119.596 119.950 -0.229 0.000 2.293 123 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 123 F C 2.657 178.401 175.800 -0.093 0.000 1.089 123 F CA 0.541 58.456 58.000 -0.141 0.000 1.377 123 F CB -0.529 38.399 39.000 -0.120 0.000 1.051 123 F HN 0.259 nan 8.300 nan 0.000 0.511 124 A N 0.306 123.162 122.820 0.061 0.000 1.873 124 A HA -0.130 4.190 4.320 0.000 0.000 0.215 124 A C 2.278 179.801 177.584 -0.102 0.000 1.186 124 A CA 1.490 53.528 52.037 0.000 0.000 0.616 124 A CB -1.053 17.965 19.000 0.030 0.000 0.823 124 A HN 0.334 nan 8.150 nan 0.000 0.442 125 I N -0.611 119.780 120.570 -0.298 0.000 2.208 125 I HA -0.250 3.920 4.170 0.000 0.000 0.245 125 I C 2.456 178.558 176.117 -0.025 0.000 1.097 125 I CA 1.476 62.636 61.300 -0.234 0.000 1.363 125 I CB -0.240 37.532 38.000 -0.380 0.000 1.051 125 I HN 0.450 nan 8.210 nan 0.000 0.413 126 L N 0.910 122.095 121.223 -0.063 0.000 2.141 126 L HA -0.100 4.240 4.340 0.000 0.000 0.209 126 L C 2.469 179.374 176.870 0.058 0.000 1.094 126 L CA 1.898 56.741 54.840 0.005 0.000 0.763 126 L CB -0.532 41.455 42.059 -0.120 0.000 0.908 126 L HN 0.145 nan 8.230 nan 0.000 0.437 127 A N -0.944 121.909 122.820 0.055 0.000 1.873 127 A HA -0.242 4.078 4.320 0.000 0.000 0.215 127 A C 2.271 179.935 177.584 0.132 0.000 1.186 127 A CA 1.620 53.714 52.037 0.096 0.000 0.616 127 A CB -1.245 17.824 19.000 0.114 0.000 0.823 127 A HN 0.641 nan 8.150 nan 0.000 0.442 128 Y N 0.625 120.947 120.300 0.036 0.000 2.097 128 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 128 Y C 1.932 177.853 175.900 0.035 0.000 1.152 128 Y CA 1.999 60.155 58.100 0.093 0.000 1.136 128 Y CB -0.375 38.138 38.460 0.089 0.000 0.975 128 Y HN 0.193 nan 8.280 nan 0.000 0.498 129 L N -0.600 120.585 121.223 -0.065 0.000 2.191 129 L HA -0.230 4.110 4.340 0.000 0.000 0.212 129 L C 2.276 178.784 176.870 -0.605 0.000 1.103 129 L CA 1.662 56.237 54.840 -0.442 0.000 0.769 129 L CB -0.763 40.990 42.059 -0.511 0.000 0.908 129 L HN 0.304 nan 8.230 nan 0.000 0.438 130 T N 0.082 114.525 114.554 -0.184 0.000 2.737 130 T HA -0.131 4.219 4.350 0.000 0.000 0.265 130 T C 1.926 176.667 174.700 0.070 0.000 1.038 130 T CA 1.093 63.245 62.100 0.087 0.000 1.144 130 T CB -0.113 68.874 68.868 0.198 0.000 0.866 130 T HN 0.220 nan 8.240 nan 0.000 0.434 131 L N 1.242 122.503 121.223 0.062 0.000 2.217 131 L HA 0.024 4.364 4.340 0.000 0.000 0.211 131 L C 2.296 179.235 176.870 0.114 0.000 1.107 131 L CA 0.828 55.781 54.840 0.188 0.000 0.783 131 L CB -0.261 41.975 42.059 0.296 0.000 0.919 131 L HN 0.270 nan 8.230 nan 0.000 0.442 132 V N -5.133 114.714 119.914 -0.111 0.000 3.477 132 V HA 0.160 4.280 4.120 0.000 0.000 0.297 132 V C 1.078 177.220 176.094 0.080 0.000 1.433 132 V CA 0.044 62.317 62.300 -0.045 0.000 1.052 132 V CB 0.826 32.438 31.823 -0.352 0.000 0.895 132 V HN 0.231 nan 8.190 nan 0.000 0.438 133 L N -1.627 119.557 121.223 -0.066 0.000 2.932 133 L HA 0.551 4.891 4.340 0.000 0.000 0.168 133 L C 1.921 178.836 176.870 0.075 0.000 1.125 133 L CA 1.149 55.982 54.840 -0.011 0.000 0.868 133 L CB -0.368 41.497 42.059 -0.323 0.000 1.496 133 L HN 0.061 nan 8.230 nan 0.000 0.519 134 F N 1.104 121.103 119.950 0.081 0.000 2.075 134 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 134 F C 2.845 178.674 175.800 0.049 0.000 1.113 134 F CA 1.901 59.930 58.000 0.049 0.000 1.218 134 F CB -1.097 37.920 39.000 0.029 0.000 0.984 134 F HN 0.122 nan 8.300 nan 0.000 0.472 135 R N 0.526 121.187 120.500 0.268 0.000 2.070 135 R HA -0.132 4.208 4.340 0.000 0.000 0.232 135 R C -0.538 175.851 176.300 0.149 0.000 1.138 135 R CA 1.886 58.102 56.100 0.194 0.000 0.936 135 R CB -1.526 28.905 30.300 0.220 0.000 0.839 135 R HN 0.134 nan 8.270 nan 0.000 0.429 136 P HA -0.141 nan 4.420 nan 0.000 0.216 136 P C 1.531 178.811 177.300 -0.033 0.000 1.153 136 P CA 1.087 64.268 63.100 0.133 0.000 0.858 136 P CB -0.092 31.706 31.700 0.163 0.000 0.789 137 V N -0.662 119.206 119.914 -0.078 0.000 2.343 137 V HA -0.235 3.885 4.120 0.000 0.000 0.247 137 V C 2.607 178.669 176.094 -0.052 0.000 1.051 137 V CA 1.851 64.059 62.300 -0.153 0.000 1.036 137 V CB -1.014 30.775 31.823 -0.057 0.000 0.654 137 V HN 0.066 nan 8.190 nan 0.000 0.451 138 M N -1.720 117.891 119.600 0.019 0.000 2.229 138 M HA -0.181 4.299 4.480 0.000 0.000 0.264 138 M C 2.144 178.446 176.300 0.002 0.000 1.063 138 M CA 1.785 57.097 55.300 0.020 0.000 1.114 138 M CB -0.233 32.395 32.600 0.047 0.000 1.387 138 M HN 0.323 nan 8.290 nan 0.000 0.420 139 M N -1.419 118.182 119.600 0.003 0.000 2.193 139 M HA 0.036 4.516 4.480 0.000 0.000 0.265 139 M C 1.330 177.647 176.300 0.030 0.000 1.071 139 M CA 1.499 56.781 55.300 -0.030 0.000 1.140 139 M CB 0.182 32.710 32.600 -0.120 0.000 1.369 139 M HN 0.506 nan 8.290 nan 0.000 0.423 140 G N 0.288 109.105 108.800 0.029 0.000 2.173 140 G HA2 0.115 4.075 3.960 0.000 0.000 0.142 140 G HA3 0.115 4.075 3.960 0.000 0.000 0.142 140 G C -0.194 174.666 174.900 -0.066 0.000 1.019 140 G CA -0.225 44.861 45.100 -0.023 0.000 0.699 140 G HN 0.770 nan 8.290 nan 0.000 0.495 141 A N -1.487 121.287 122.820 -0.076 0.000 2.599 141 A HA 0.600 4.920 4.320 0.000 0.000 0.294 141 A C 0.120 177.581 177.584 -0.205 0.000 1.055 141 A CA -0.002 51.909 52.037 -0.209 0.000 0.683 141 A CB -0.052 18.852 19.000 -0.159 0.000 1.278 141 A HN 0.621 nan 8.150 nan 0.000 0.412 142 W N 1.077 122.350 121.300 -0.045 0.000 2.465 142 W HA 0.136 4.796 4.660 -0.000 0.000 0.268 142 W C 1.982 178.298 176.519 -0.339 0.000 1.242 142 W CA 0.998 58.264 57.345 -0.132 0.000 1.248 142 W CB 0.357 29.728 29.460 -0.149 0.000 1.118 142 W HN 0.882 nan 8.180 nan 0.000 0.587 143 G N -1.242 107.452 108.800 -0.176 0.000 2.848 143 G HA2 -0.193 3.767 3.960 0.000 0.000 0.208 143 G HA3 -0.193 3.767 3.960 0.000 0.000 0.208 143 G C 0.760 175.561 174.900 -0.165 0.000 1.152 143 G CA 0.211 45.147 45.100 -0.273 0.000 0.789 143 G HN 0.238 nan 8.290 nan 0.000 0.531 144 Y N 0.951 121.308 120.300 0.095 0.000 2.544 144 Y HA 0.439 4.989 4.550 0.000 0.000 0.286 144 Y C 1.985 178.151 175.900 0.443 0.000 1.141 144 Y CA -0.713 57.530 58.100 0.238 0.000 1.299 144 Y CB -0.183 38.376 38.460 0.166 0.000 1.030 144 Y HN 0.219 nan 8.280 nan 0.000 0.543 145 A N 0.543 123.549 122.820 0.310 0.000 2.313 145 A HA 0.417 4.737 4.320 0.000 0.000 0.261 145 A C -0.279 177.216 177.584 -0.147 0.000 1.090 145 A CA -0.487 51.627 52.037 0.128 0.000 0.807 145 A CB -0.360 18.624 19.000 -0.027 0.000 1.055 145 A HN 0.277 nan 8.150 nan 0.000 0.492 146 F N -0.351 119.188 119.950 -0.684 0.000 2.399 146 F HA 0.699 5.226 4.527 -0.000 0.000 0.334 146 F C -2.634 172.941 175.800 -0.375 0.000 1.097 146 F CA -3.267 53.986 58.000 -1.244 0.000 1.076 146 F CB 0.365 38.336 39.000 -1.715 0.000 1.162 146 F HN 0.207 nan 8.300 nan 0.000 0.495 147 P HA 0.049 nan 4.420 nan 0.000 0.274 147 P C -1.344 176.076 177.300 0.201 0.000 1.231 147 P CA -0.104 62.902 63.100 -0.156 0.000 0.790 147 P CB 0.257 31.819 31.700 -0.230 0.000 0.951 148 Y N 1.045 121.381 120.300 0.060 0.000 2.691 148 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 148 Y C 1.289 177.163 175.900 -0.043 0.000 1.148 148 Y CA -0.706 57.415 58.100 0.035 0.000 1.430 148 Y CB -0.361 38.086 38.460 -0.022 0.000 1.303 148 Y HN 0.405 nan 8.280 nan 0.000 0.499 149 G N 1.887 110.768 108.800 0.135 0.000 2.759 149 G HA2 0.393 4.353 3.960 0.000 0.000 0.297 149 G HA3 0.393 4.353 3.960 0.000 0.000 0.297 149 G C 0.225 175.196 174.900 0.120 0.000 1.434 149 G CA -0.719 44.424 45.100 0.072 0.000 0.980 149 G HN 0.186 nan 8.290 nan 0.000 0.531 150 I N -0.124 120.481 120.570 0.059 0.000 2.091 150 I HA -0.120 4.050 4.170 0.000 0.000 0.239 150 I C 2.003 178.123 176.117 0.005 0.000 1.061 150 I CA 1.725 62.993 61.300 -0.054 0.000 1.317 150 I CB -0.746 37.115 38.000 -0.231 0.000 1.031 150 I HN 0.731 nan 8.210 nan 0.000 0.401 151 W N 0.631 122.046 121.300 0.192 0.000 2.630 151 W HA -0.052 4.608 4.660 0.000 0.000 0.271 151 W C 2.784 179.392 176.519 0.147 0.000 1.244 151 W CA 1.047 58.479 57.345 0.145 0.000 1.353 151 W CB -0.773 28.749 29.460 0.103 0.000 1.080 151 W HN 0.179 nan 8.180 nan 0.000 0.594 152 T N -1.798 112.972 114.554 0.359 0.000 2.833 152 T HA -0.313 4.037 4.350 0.000 0.000 0.269 152 T C 1.771 176.659 174.700 0.314 0.000 1.054 152 T CA 1.767 64.033 62.100 0.278 0.000 1.135 152 T CB -0.828 68.115 68.868 0.125 0.000 0.869 152 T HN 0.389 nan 8.240 nan 0.000 0.466 153 H N 1.431 120.614 119.070 0.189 0.000 2.423 153 H HA 0.114 4.670 4.556 0.000 0.000 0.297 153 H C 2.123 177.586 175.328 0.226 0.000 1.075 153 H CA 0.865 57.032 56.048 0.199 0.000 1.342 153 H CB -0.607 29.233 29.762 0.129 0.000 1.395 153 H HN 0.343 nan 8.280 nan 0.000 0.530 154 L N 0.753 121.885 121.223 -0.152 0.000 2.093 154 L HA -0.127 4.213 4.340 0.000 0.000 0.208 154 L C 2.085 179.032 176.870 0.128 0.000 1.085 154 L CA 1.418 56.201 54.840 -0.095 0.000 0.755 154 L CB -0.425 41.645 42.059 0.018 0.000 0.904 154 L HN 0.211 nan 8.230 nan 0.000 0.435 155 D N -0.754 119.777 120.400 0.218 0.000 2.117 155 D HA -0.241 4.399 4.640 0.000 0.000 0.197 155 D C 1.767 178.216 176.300 0.248 0.000 0.987 155 D CA 1.103 55.239 54.000 0.226 0.000 0.829 155 D CB -0.217 40.729 40.800 0.244 0.000 0.961 155 D HN 0.407 nan 8.370 nan 0.000 0.460 156 W N 1.293 122.662 121.300 0.115 0.000 2.363 156 W HA -0.190 4.470 4.660 0.000 0.000 0.296 156 W C 2.019 178.582 176.519 0.072 0.000 1.212 156 W CA 1.095 58.517 57.345 0.128 0.000 1.260 156 W CB -0.177 29.407 29.460 0.205 0.000 1.131 156 W HN -0.243 nan 8.180 nan 0.000 0.530 157 V N -0.038 120.109 119.914 0.389 0.000 2.307 157 V HA -0.289 3.831 4.120 0.000 0.000 0.245 157 V C 2.478 178.502 176.094 -0.116 0.000 1.045 157 V CA 2.159 64.534 62.300 0.125 0.000 1.024 157 V CB -1.131 30.788 31.823 0.160 0.000 0.651 157 V HN 0.324 nan 8.190 nan 0.000 0.449 158 S N 0.295 115.991 115.700 -0.007 0.000 2.368 158 S HA -0.205 4.265 4.470 0.000 0.000 0.225 158 S C 1.917 176.546 174.600 0.048 0.000 1.030 158 S CA 1.845 60.057 58.200 0.021 0.000 0.999 158 S CB -0.392 62.893 63.200 0.143 0.000 0.844 158 S HN 0.637 nan 8.310 nan 0.000 0.459 159 N N 0.764 119.471 118.700 0.011 0.000 2.171 159 N HA -0.017 4.723 4.740 0.000 0.000 0.184 159 N C 1.792 177.229 175.510 -0.122 0.000 1.021 159 N CA 1.740 54.789 53.050 -0.001 0.000 0.854 159 N CB -1.149 37.333 38.487 -0.007 0.000 0.994 159 N HN 0.414 nan 8.380 nan 0.000 0.426 160 T N -0.008 114.341 114.554 -0.341 0.000 2.833 160 T HA -0.049 4.301 4.350 0.000 0.000 0.269 160 T C 1.839 176.394 174.700 -0.241 0.000 1.054 160 T CA 1.312 63.168 62.100 -0.406 0.000 1.135 160 T CB -0.540 67.773 68.868 -0.926 0.000 0.869 160 T HN 0.373 nan 8.240 nan 0.000 0.466 161 G N 0.046 108.612 108.800 -0.389 0.000 2.414 161 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 161 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 161 G C 1.137 175.997 174.900 -0.066 0.000 1.188 161 G CA 0.323 45.139 45.100 -0.473 0.000 0.783 161 G HN 0.445 nan 8.290 nan 0.000 0.537 162 Y N 1.479 121.785 120.300 0.009 0.000 2.571 162 Y HA 0.032 4.582 4.550 0.000 0.000 0.294 162 Y C 3.083 178.977 175.900 -0.010 0.000 1.141 162 Y CA 0.941 59.065 58.100 0.039 0.000 1.308 162 Y CB -0.489 37.970 38.460 -0.002 0.000 1.002 162 Y HN 0.111 nan 8.280 nan 0.000 0.551 163 T N -1.112 113.449 114.554 0.012 0.000 2.977 163 T HA -0.178 4.172 4.350 0.000 0.000 0.271 163 T C 0.363 174.752 174.700 -0.519 0.000 1.105 163 T CA 1.358 63.270 62.100 -0.314 0.000 1.116 163 T CB -0.354 68.175 68.868 -0.565 0.000 0.878 163 T HN 0.369 nan 8.240 nan 0.000 0.509 164 Y N 0.190 120.632 120.300 0.236 0.000 2.696 164 Y HA 0.481 5.031 4.550 0.000 0.000 0.260 164 Y C 1.469 177.563 175.900 0.322 0.000 1.165 164 Y CA -0.376 57.893 58.100 0.281 0.000 1.189 164 Y CB 0.172 38.901 38.460 0.449 0.000 1.180 164 Y HN 0.266 nan 8.280 nan 0.000 0.538 165 G N 1.285 110.301 108.800 0.360 0.000 2.496 165 G HA2 -0.330 3.630 3.960 0.000 0.000 0.243 165 G HA3 -0.330 3.630 3.960 0.000 0.000 0.243 165 G C -0.534 174.611 174.900 0.409 0.000 1.176 165 G CA -0.337 44.971 45.100 0.346 0.000 0.940 165 G HN 0.329 nan 8.290 nan 0.000 0.573 166 N N 1.102 120.024 118.700 0.370 0.000 2.402 166 N HA 0.399 5.139 4.740 0.000 0.000 0.252 166 N C 0.835 176.552 175.510 0.344 0.000 1.118 166 N CA -0.368 52.868 53.050 0.310 0.000 0.945 166 N CB 0.204 38.933 38.487 0.404 0.000 1.147 166 N HN 0.440 nan 8.380 nan 0.000 0.495 167 F N 3.193 123.109 119.950 -0.056 0.000 2.494 167 F HA -0.070 4.457 4.527 0.000 0.000 0.298 167 F C 1.672 177.299 175.800 -0.288 0.000 1.106 167 F CA 1.095 59.013 58.000 -0.137 0.000 1.452 167 F CB -0.128 38.672 39.000 -0.334 0.000 1.085 167 F HN 0.745 nan 8.300 nan 0.000 0.569 168 H N -2.692 116.321 119.070 -0.094 0.000 2.460 168 H HA -0.233 4.323 4.556 0.000 0.000 0.297 168 H C 1.421 176.590 175.328 -0.265 0.000 1.103 168 H CA 1.423 57.358 56.048 -0.188 0.000 1.292 168 H CB -0.140 29.535 29.762 -0.146 0.000 1.376 168 H HN 0.297 nan 8.280 nan 0.000 0.531 169 Y N 0.361 120.684 120.300 0.038 0.000 2.583 169 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 169 Y C 1.185 177.037 175.900 -0.079 0.000 1.157 169 Y CA -0.148 58.064 58.100 0.187 0.000 1.315 169 Y CB 0.033 38.734 38.460 0.403 0.000 1.021 169 Y HN 0.155 nan 8.280 nan 0.000 0.536 170 N N 2.262 120.541 118.700 -0.702 0.000 2.434 170 N HA -0.040 4.700 4.740 0.000 0.000 0.268 170 N C -1.953 173.002 175.510 -0.926 0.000 1.256 170 N CA -1.293 50.708 53.050 -1.749 0.000 0.914 170 N CB 1.134 38.297 38.487 -2.207 0.000 1.088 170 N HN 0.022 nan 8.380 nan 0.000 0.478 171 P HA -0.088 nan 4.420 nan 0.000 0.217 171 P C 0.765 177.856 177.300 -0.348 0.000 1.150 171 P CA 1.282 64.112 63.100 -0.450 0.000 0.832 171 P CB 0.068 31.355 31.700 -0.689 0.000 0.787 172 A N -0.541 122.016 122.820 -0.440 0.000 1.969 172 A HA -0.220 4.100 4.320 0.000 0.000 0.218 172 A C 2.387 179.903 177.584 -0.112 0.000 1.169 172 A CA 1.331 53.254 52.037 -0.189 0.000 0.635 172 A CB -1.846 17.079 19.000 -0.125 0.000 0.810 172 A HN 0.213 nan 8.150 nan 0.000 0.445 173 H N -0.479 118.409 119.070 -0.305 0.000 2.421 173 H HA -0.027 4.529 4.556 0.000 0.000 0.298 173 H C 1.923 177.162 175.328 -0.150 0.000 1.087 173 H CA 1.901 57.843 56.048 -0.178 0.000 1.330 173 H CB -0.144 29.445 29.762 -0.289 0.000 1.388 173 H HN 0.474 nan 8.280 nan 0.000 0.526 174 M N -0.143 119.402 119.600 -0.092 0.000 2.067 174 M HA -0.156 4.324 4.480 0.000 0.000 0.260 174 M C 2.591 178.762 176.300 -0.214 0.000 1.069 174 M CA 1.552 56.767 55.300 -0.141 0.000 1.117 174 M CB -0.127 32.401 32.600 -0.120 0.000 1.334 174 M HN 0.185 nan 8.290 nan 0.000 0.407 175 I N -0.188 120.238 120.570 -0.240 0.000 2.252 175 I HA -0.240 3.930 4.170 0.000 0.000 0.245 175 I C 2.640 178.649 176.117 -0.181 0.000 1.102 175 I CA 1.094 62.188 61.300 -0.344 0.000 1.385 175 I CB -0.525 37.138 38.000 -0.563 0.000 1.064 175 I HN 0.261 nan 8.210 nan 0.000 0.414 176 A N 1.034 123.822 122.820 -0.054 0.000 1.902 176 A HA -0.183 4.137 4.320 0.000 0.000 0.217 176 A C 2.311 179.958 177.584 0.104 0.000 1.181 176 A CA 1.544 53.671 52.037 0.149 0.000 0.623 176 A CB -0.789 18.298 19.000 0.145 0.000 0.818 176 A HN 0.382 nan 8.150 nan 0.000 0.443 177 I N -0.533 119.971 120.570 -0.110 0.000 2.252 177 I HA -0.202 3.969 4.170 0.000 0.000 0.245 177 I C 2.653 178.521 176.117 -0.415 0.000 1.102 177 I CA 1.322 62.443 61.300 -0.298 0.000 1.385 177 I CB -0.362 37.312 38.000 -0.543 0.000 1.064 177 I HN 0.231 nan 8.210 nan 0.000 0.414 178 S N 0.655 116.151 115.700 -0.339 0.000 2.387 178 S HA -0.186 4.284 4.470 0.000 0.000 0.230 178 S C 1.815 176.276 174.600 -0.233 0.000 1.035 178 S CA 1.639 59.650 58.200 -0.316 0.000 1.014 178 S CB -0.332 62.622 63.200 -0.409 0.000 0.836 178 S HN 0.274 nan 8.310 nan 0.000 0.466 179 F N 0.200 120.078 119.950 -0.121 0.000 2.206 179 F HA 0.108 4.635 4.527 0.000 0.000 0.298 179 F C 1.818 177.569 175.800 -0.082 0.000 1.090 179 F CA 0.427 58.363 58.000 -0.106 0.000 1.323 179 F CB -0.616 38.296 39.000 -0.146 0.000 1.028 179 F HN 0.140 nan 8.300 nan 0.000 0.492 180 F N -0.910 119.113 119.950 0.123 0.000 2.134 180 F HA -0.218 4.309 4.527 0.000 0.000 0.299 180 F C 2.269 178.224 175.800 0.257 0.000 1.097 180 F CA 1.234 59.308 58.000 0.123 0.000 1.264 180 F CB -0.879 38.131 39.000 0.016 0.000 1.001 180 F HN -0.116 nan 8.300 nan 0.000 0.479 181 F N 0.101 120.183 119.950 0.220 0.000 2.146 181 F HA -0.136 4.391 4.527 0.000 0.000 0.298 181 F C 2.608 178.455 175.800 0.079 0.000 1.096 181 F CA 1.462 59.529 58.000 0.112 0.000 1.275 181 F CB -1.810 37.218 39.000 0.047 0.000 1.008 181 F HN -0.114 nan 8.300 nan 0.000 0.480 182 T N -0.304 114.406 114.554 0.260 0.000 2.746 182 T HA -0.219 4.131 4.350 0.000 0.000 0.267 182 T C 1.783 176.572 174.700 0.147 0.000 1.039 182 T CA 1.609 63.797 62.100 0.147 0.000 1.142 182 T CB -0.538 68.369 68.868 0.065 0.000 0.866 182 T HN 0.201 nan 8.240 nan 0.000 0.444 183 N N 1.361 120.163 118.700 0.170 0.000 2.120 183 N HA -0.074 4.666 4.740 0.000 0.000 0.188 183 N C 1.899 177.490 175.510 0.135 0.000 1.024 183 N CA 1.405 54.535 53.050 0.134 0.000 0.852 183 N CB -0.355 38.201 38.487 0.115 0.000 1.003 183 N HN 0.343 nan 8.380 nan 0.000 0.424 184 A N 0.591 123.517 122.820 0.177 0.000 1.930 184 A HA -0.061 4.259 4.320 0.000 0.000 0.217 184 A C 2.272 179.920 177.584 0.106 0.000 1.175 184 A CA 0.905 53.029 52.037 0.146 0.000 0.627 184 A CB -0.819 18.280 19.000 0.165 0.000 0.815 184 A HN 0.468 nan 8.150 nan 0.000 0.443 185 L N -0.692 120.596 121.223 0.108 0.000 1.994 185 L HA -0.179 4.161 4.340 0.000 0.000 0.208 185 L C 2.866 179.794 176.870 0.096 0.000 1.071 185 L CA 1.567 56.461 54.840 0.090 0.000 0.745 185 L CB -0.416 41.698 42.059 0.091 0.000 0.892 185 L HN 0.408 nan 8.230 nan 0.000 0.431 186 A N -0.538 122.336 122.820 0.090 0.000 1.930 186 A HA -0.217 4.103 4.320 0.000 0.000 0.217 186 A C 2.092 179.718 177.584 0.070 0.000 1.175 186 A CA 1.572 53.650 52.037 0.068 0.000 0.627 186 A CB -0.662 18.363 19.000 0.042 0.000 0.815 186 A HN 0.462 nan 8.150 nan 0.000 0.443 187 L N -0.291 120.979 121.223 0.078 0.000 2.027 187 L HA -0.027 4.313 4.340 0.000 0.000 0.206 187 L C 2.701 179.626 176.870 0.091 0.000 1.074 187 L CA 2.083 56.976 54.840 0.088 0.000 0.745 187 L CB -0.690 41.419 42.059 0.084 0.000 0.898 187 L HN 0.329 nan 8.230 nan 0.000 0.433 188 A N -0.525 122.344 122.820 0.081 0.000 1.902 188 A HA -0.176 4.144 4.320 0.000 0.000 0.217 188 A C 2.264 179.897 177.584 0.081 0.000 1.181 188 A CA 2.011 54.089 52.037 0.069 0.000 0.623 188 A CB -0.877 18.162 19.000 0.065 0.000 0.818 188 A HN 0.486 nan 8.150 nan 0.000 0.443 189 L N -1.672 119.621 121.223 0.117 0.000 1.976 189 L HA -0.218 4.122 4.340 0.000 0.000 0.209 189 L C 2.719 179.654 176.870 0.108 0.000 1.071 189 L CA 2.024 56.966 54.840 0.171 0.000 0.746 189 L CB -0.860 41.334 42.059 0.225 0.000 0.890 189 L HN 0.652 nan 8.230 nan 0.000 0.432 190 H N 0.097 119.146 119.070 -0.034 0.000 2.319 190 H HA -0.170 4.386 4.556 0.000 0.000 0.297 190 H C 2.004 177.300 175.328 -0.054 0.000 1.097 190 H CA 1.861 57.851 56.048 -0.098 0.000 1.285 190 H CB -0.540 29.131 29.762 -0.152 0.000 1.368 190 H HN 0.266 nan 8.280 nan 0.000 0.495 191 G N -0.256 108.456 108.800 -0.146 0.000 2.421 191 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 191 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 191 G C 1.947 176.751 174.900 -0.160 0.000 1.171 191 G CA 1.230 46.213 45.100 -0.195 0.000 0.775 191 G HN 0.659 nan 8.290 nan 0.000 0.543 192 A N 0.215 122.988 122.820 -0.078 0.000 1.898 192 A HA 0.099 4.419 4.320 0.000 0.000 0.216 192 A C 2.352 179.875 177.584 -0.103 0.000 1.181 192 A CA 1.631 53.630 52.037 -0.062 0.000 0.620 192 A CB -0.447 18.551 19.000 -0.004 0.000 0.819 192 A HN 0.383 nan 8.150 nan 0.000 0.442 193 L N -0.018 121.158 121.223 -0.079 0.000 1.994 193 L HA -0.125 4.215 4.340 0.000 0.000 0.208 193 L C 2.486 179.277 176.870 -0.132 0.000 1.071 193 L CA 2.041 56.832 54.840 -0.082 0.000 0.745 193 L CB -0.651 41.416 42.059 0.012 0.000 0.892 193 L HN 0.174 nan 8.230 nan 0.000 0.431 194 V N -0.470 119.330 119.914 -0.190 0.000 2.295 194 V HA -0.321 3.799 4.120 0.000 0.000 0.246 194 V C 2.594 178.611 176.094 -0.129 0.000 1.049 194 V CA 1.983 64.183 62.300 -0.166 0.000 1.024 194 V CB -0.574 31.097 31.823 -0.253 0.000 0.648 194 V HN 0.421 nan 8.190 nan 0.000 0.447 195 L N 0.747 121.889 121.223 -0.136 0.000 2.017 195 L HA -0.185 4.155 4.340 0.000 0.000 0.208 195 L C 2.776 179.586 176.870 -0.100 0.000 1.073 195 L CA 2.055 56.834 54.840 -0.102 0.000 0.745 195 L CB -0.675 41.330 42.059 -0.090 0.000 0.894 195 L HN 0.599 nan 8.230 nan 0.000 0.432 196 S N -0.319 115.307 115.700 -0.123 0.000 2.419 196 S HA -0.150 4.320 4.470 0.000 0.000 0.233 196 S C 2.014 176.540 174.600 -0.123 0.000 1.016 196 S CA 0.883 59.001 58.200 -0.137 0.000 0.974 196 S CB -0.317 62.754 63.200 -0.215 0.000 0.786 196 S HN 0.384 nan 8.310 nan 0.000 0.492 197 A N 1.767 124.519 122.820 -0.114 0.000 1.898 197 A HA 0.558 4.878 4.320 0.000 0.000 0.214 197 A C 2.471 179.998 177.584 -0.096 0.000 1.183 197 A CA 1.177 53.155 52.037 -0.098 0.000 0.622 197 A CB -1.260 17.700 19.000 -0.068 0.000 0.824 197 A HN 0.811 nan 8.150 nan 0.000 0.444 198 A N -0.461 122.310 122.820 -0.082 0.000 2.014 198 A HA 0.012 4.332 4.320 0.000 0.000 0.218 198 A C 0.927 178.472 177.584 -0.065 0.000 1.163 198 A CA 0.775 52.770 52.037 -0.069 0.000 0.652 198 A CB -0.171 18.793 19.000 -0.061 0.000 0.808 198 A HN 0.490 nan 8.150 nan 0.000 0.449 199 N N 0.897 119.556 118.700 -0.068 0.000 2.844 199 N HA 0.257 4.997 4.740 0.000 0.000 0.268 199 N C -2.951 172.523 175.510 -0.060 0.000 1.574 199 N CA -0.873 52.142 53.050 -0.057 0.000 0.838 199 N CB 1.125 39.582 38.487 -0.051 0.000 1.177 199 N HN 0.250 nan 8.380 nan 0.000 0.495 200 P HA 0.069 nan 4.420 nan 0.000 0.282 200 P C 0.310 177.586 177.300 -0.040 0.000 1.286 200 P CA -0.157 62.908 63.100 -0.058 0.000 0.777 200 P CB 1.013 32.675 31.700 -0.064 0.000 1.184 201 E N -0.419 119.763 120.200 -0.030 0.000 2.436 201 E HA -0.058 4.292 4.350 0.000 0.000 0.262 201 E C 0.275 176.863 176.600 -0.020 0.000 1.063 201 E CA 0.061 56.450 56.400 -0.019 0.000 0.944 201 E CB 0.210 29.905 29.700 -0.009 0.000 0.950 201 E HN 0.235 nan 8.360 nan 0.000 0.444 202 K N 0.393 120.784 120.400 -0.015 0.000 2.484 202 K HA -0.011 4.309 4.320 0.000 0.000 0.280 202 K C 0.846 177.439 176.600 -0.013 0.000 1.013 202 K CA 1.131 57.409 56.287 -0.014 0.000 1.029 202 K CB 0.062 32.556 32.500 -0.010 0.000 0.902 202 K HN 0.655 nan 8.250 nan 0.000 0.481 203 G N 2.943 111.735 108.800 -0.015 0.000 2.267 203 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 203 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 203 G C -0.034 174.857 174.900 -0.015 0.000 0.998 203 G CA 0.379 45.471 45.100 -0.013 0.000 0.620 203 G HN 0.584 nan 8.290 nan 0.000 0.529 204 K N 1.064 121.453 120.400 -0.018 0.000 2.138 204 K HA 0.383 4.703 4.320 0.000 0.000 0.251 204 K C 0.437 177.016 176.600 -0.035 0.000 1.015 204 K CA -0.221 56.052 56.287 -0.022 0.000 0.917 204 K CB 0.638 33.124 32.500 -0.023 0.000 1.021 204 K HN 0.475 nan 8.250 nan 0.000 0.485 205 E N 1.159 121.333 120.200 -0.043 0.000 2.349 205 E HA 0.111 4.461 4.350 0.000 0.000 0.265 205 E C -0.095 176.449 176.600 -0.093 0.000 1.064 205 E CA -0.338 56.028 56.400 -0.057 0.000 0.886 205 E CB 0.779 30.449 29.700 -0.051 0.000 1.036 205 E HN 0.297 nan 8.360 nan 0.000 0.413 206 M N 2.785 122.332 119.600 -0.087 0.000 2.255 206 M HA -0.082 4.398 4.480 0.000 0.000 0.356 206 M C 0.365 176.561 176.300 -0.172 0.000 1.338 206 M CA 0.654 55.891 55.300 -0.105 0.000 0.962 206 M CB 0.209 32.762 32.600 -0.078 0.000 1.877 206 M HN 0.243 nan 8.290 nan 0.000 0.463 207 R N 1.711 122.079 120.500 -0.219 0.000 2.707 207 R HA 0.278 4.618 4.340 0.000 0.000 0.270 207 R C 0.246 176.405 176.300 -0.234 0.000 1.083 207 R CA -0.132 55.728 56.100 -0.400 0.000 1.182 207 R CB -0.015 30.087 30.300 -0.330 0.000 1.084 207 R HN 0.701 nan 8.270 nan 0.000 0.528 208 T N -2.269 112.148 114.554 -0.228 0.000 2.929 208 T HA 0.293 4.643 4.350 0.000 0.000 0.284 208 T C -1.857 172.908 174.700 0.108 0.000 1.014 208 T CA -2.002 60.113 62.100 0.025 0.000 1.051 208 T CB 1.783 70.742 68.868 0.151 0.000 1.028 208 T HN 0.205 nan 8.240 nan 0.000 0.485 209 P HA -0.016 nan 4.420 nan 0.000 0.223 209 P C 0.415 177.773 177.300 0.097 0.000 1.144 209 P CA 0.862 64.005 63.100 0.072 0.000 0.783 209 P CB -0.004 31.722 31.700 0.044 0.000 0.771 210 D N -2.120 118.357 120.400 0.127 0.000 2.277 210 D HA -0.089 4.551 4.640 0.000 0.000 0.208 210 D C 1.703 178.059 176.300 0.093 0.000 0.962 210 D CA 0.992 55.047 54.000 0.093 0.000 0.865 210 D CB -0.557 40.285 40.800 0.069 0.000 0.939 210 D HN 0.289 nan 8.370 nan 0.000 0.510 211 H N 0.112 119.212 119.070 0.050 0.000 2.372 211 H HA 0.246 4.802 4.556 -0.000 0.000 0.301 211 H C 2.041 177.444 175.328 0.126 0.000 1.065 211 H CA 1.272 57.364 56.048 0.073 0.000 1.364 211 H CB -0.178 29.613 29.762 0.048 0.000 1.406 211 H HN 0.079 nan 8.280 nan 0.000 0.521 212 A N 0.823 123.792 122.820 0.247 0.000 1.908 212 A HA -0.152 4.168 4.320 0.000 0.000 0.218 212 A C 2.484 180.235 177.584 0.277 0.000 1.181 212 A CA 1.785 53.950 52.037 0.213 0.000 0.627 212 A CB -1.074 17.995 19.000 0.114 0.000 0.818 212 A HN 0.468 nan 8.150 nan 0.000 0.445 213 A N -1.242 121.682 122.820 0.174 0.000 1.930 213 A HA -0.033 4.287 4.320 0.000 0.000 0.217 213 A C 2.293 179.959 177.584 0.136 0.000 1.175 213 A CA 2.179 54.286 52.037 0.117 0.000 0.627 213 A CB -1.055 17.972 19.000 0.045 0.000 0.815 213 A HN 0.433 nan 8.150 nan 0.000 0.443 214 T N -0.798 113.833 114.554 0.128 0.000 2.770 214 T HA -0.081 4.269 4.350 0.000 0.000 0.263 214 T C 1.612 176.377 174.700 0.108 0.000 1.039 214 T CA 1.345 63.491 62.100 0.078 0.000 1.142 214 T CB -0.428 68.453 68.868 0.020 0.000 0.868 214 T HN 0.494 nan 8.240 nan 0.000 0.435 215 F N 1.024 121.011 119.950 0.062 0.000 2.115 215 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 215 F C 1.702 177.485 175.800 -0.029 0.000 1.092 215 F CA 1.294 59.313 58.000 0.031 0.000 1.245 215 F CB -0.454 38.594 39.000 0.081 0.000 0.995 215 F HN 0.113 nan 8.300 nan 0.000 0.481 216 F N 0.155 120.130 119.950 0.041 0.000 2.335 216 F HA 0.093 4.620 4.527 0.000 0.000 0.296 216 F C 2.504 178.233 175.800 -0.119 0.000 1.091 216 F CA 0.886 58.849 58.000 -0.062 0.000 1.399 216 F CB -0.326 38.726 39.000 0.086 0.000 1.067 216 F HN -0.244 nan 8.300 nan 0.000 0.520 217 R N 0.050 120.592 120.500 0.071 0.000 2.092 217 R HA -0.136 4.204 4.340 0.000 0.000 0.231 217 R C 1.645 177.909 176.300 -0.060 0.000 1.119 217 R CA 1.533 57.646 56.100 0.021 0.000 0.970 217 R CB -0.276 30.035 30.300 0.018 0.000 0.864 217 R HN 0.143 nan 8.270 nan 0.000 0.440 218 D N 0.193 120.507 120.400 -0.143 0.000 2.117 218 D HA -0.130 4.510 4.640 0.000 0.000 0.198 218 D C 1.678 177.818 176.300 -0.267 0.000 0.982 218 D CA 0.760 54.647 54.000 -0.188 0.000 0.828 218 D CB -0.043 40.628 40.800 -0.214 0.000 0.967 218 D HN 0.032 nan 8.370 nan 0.000 0.464 219 L N 0.297 121.247 121.223 -0.455 0.000 1.988 219 L HA -0.097 4.243 4.340 0.000 0.000 0.207 219 L C 1.912 178.624 176.870 -0.263 0.000 1.071 219 L CA 1.487 56.028 54.840 -0.498 0.000 0.744 219 L CB -0.167 41.356 42.059 -0.894 0.000 0.893 219 L HN 0.097 nan 8.230 nan 0.000 0.433 220 V N -4.353 115.458 119.914 -0.172 0.000 3.330 220 V HA 0.573 4.693 4.120 0.000 0.000 0.309 220 V C 1.011 177.140 176.094 0.058 0.000 1.481 220 V CA 0.200 62.485 62.300 -0.024 0.000 1.068 220 V CB -0.211 31.643 31.823 0.052 0.000 0.935 220 V HN 0.560 nan 8.190 nan 0.000 0.453 221 G N 0.166 108.991 108.800 0.042 0.000 2.176 221 G HA2 -0.298 3.663 3.960 0.000 0.000 0.252 221 G HA3 -0.298 3.663 3.960 0.000 0.000 0.252 221 G C -0.410 174.615 174.900 0.208 0.000 1.024 221 G CA 0.799 45.948 45.100 0.081 0.000 0.755 221 G HN 1.724 nan 8.290 nan 0.000 0.507 222 Y N -0.757 119.588 120.300 0.075 0.000 2.521 222 Y HA 0.559 5.109 4.550 0.000 0.000 0.326 222 Y C -1.014 174.973 175.900 0.144 0.000 1.176 222 Y CA -0.586 57.566 58.100 0.086 0.000 1.079 222 Y CB 1.287 39.786 38.460 0.065 0.000 1.341 222 Y HN 0.742 nan 8.280 nan 0.000 0.456 223 S N 6.425 121.532 115.700 -0.988 0.000 2.733 223 S HA 0.387 4.857 4.470 0.000 0.000 0.294 223 S C 0.114 174.107 174.600 -1.012 0.000 1.149 223 S CA -0.588 57.179 58.200 -0.723 0.000 1.034 223 S CB 0.984 64.026 63.200 -0.263 0.000 1.015 223 S HN 0.866 nan 8.310 nan 0.000 0.486 224 I N 4.763 124.925 120.570 -0.680 0.000 2.676 224 I HA 0.257 4.427 4.170 0.000 0.000 0.259 224 I C 1.081 177.111 176.117 -0.145 0.000 1.194 224 I CA 1.643 62.789 61.300 -0.257 0.000 1.473 224 I CB -0.356 37.615 38.000 -0.050 0.000 1.096 224 I HN 1.057 nan 8.210 nan 0.000 0.443 225 G N -0.301 108.394 108.800 -0.175 0.000 2.685 225 G HA2 -0.312 3.648 3.960 0.000 0.000 0.387 225 G HA3 -0.312 3.648 3.960 0.000 0.000 0.387 225 G C 0.493 175.365 174.900 -0.046 0.000 1.324 225 G CA 0.027 45.075 45.100 -0.087 0.000 0.878 225 G HN 0.336 nan 8.290 nan 0.000 0.527 226 T N -1.793 112.769 114.554 0.014 0.000 2.942 226 T HA 0.107 4.457 4.350 0.000 0.000 0.265 226 T C 2.457 177.260 174.700 0.173 0.000 1.062 226 T CA 2.234 64.399 62.100 0.108 0.000 1.139 226 T CB -0.046 68.881 68.868 0.099 0.000 0.883 226 T HN 1.413 nan 8.240 nan 0.000 0.468 227 L N 1.253 122.515 121.223 0.064 0.000 2.270 227 L HA 0.473 4.813 4.340 0.000 0.000 0.210 227 L C 2.418 179.311 176.870 0.038 0.000 1.104 227 L CA 1.414 56.277 54.840 0.038 0.000 0.804 227 L CB -0.872 41.185 42.059 -0.003 0.000 0.937 227 L HN 0.347 nan 8.230 nan 0.000 0.450 228 G N -0.151 108.657 108.800 0.013 0.000 2.404 228 G HA2 -0.243 3.717 3.960 0.000 0.000 0.214 228 G HA3 -0.243 3.717 3.960 0.000 0.000 0.214 228 G C 1.490 176.356 174.900 -0.058 0.000 1.189 228 G CA 0.790 45.884 45.100 -0.009 0.000 0.789 228 G HN 0.353 nan 8.290 nan 0.000 0.533 229 I N 0.482 120.966 120.570 -0.143 0.000 2.614 229 I HA -0.016 4.154 4.170 0.000 0.000 0.258 229 I C 2.279 178.151 176.117 -0.409 0.000 1.189 229 I CA 1.000 62.123 61.300 -0.295 0.000 1.462 229 I CB -0.332 37.406 38.000 -0.438 0.000 1.092 229 I HN 0.268 nan 8.210 nan 0.000 0.442 230 H N -0.606 118.330 119.070 -0.224 0.000 2.415 230 H HA 0.107 4.663 4.556 0.000 0.000 0.297 230 H C 2.296 177.548 175.328 -0.127 0.000 1.048 230 H CA 1.087 57.011 56.048 -0.206 0.000 1.365 230 H CB 0.023 29.675 29.762 -0.183 0.000 1.421 230 H HN 0.186 nan 8.280 nan 0.000 0.533 231 R N -0.136 120.368 120.500 0.006 0.000 2.092 231 R HA -0.082 4.258 4.340 0.000 0.000 0.231 231 R C 1.891 178.179 176.300 -0.020 0.000 1.119 231 R CA 0.810 56.907 56.100 -0.004 0.000 0.970 231 R CB -0.212 30.089 30.300 0.002 0.000 0.864 231 R HN 0.163 nan 8.270 nan 0.000 0.440 232 L N 0.357 121.557 121.223 -0.039 0.000 1.994 232 L HA -0.049 4.291 4.340 0.000 0.000 0.208 232 L C 2.170 179.018 176.870 -0.036 0.000 1.071 232 L CA 2.242 57.064 54.840 -0.030 0.000 0.745 232 L CB -1.155 40.877 42.059 -0.044 0.000 0.892 232 L HN 0.197 nan 8.230 nan 0.000 0.431 233 G N -0.406 108.349 108.800 -0.075 0.000 2.514 233 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 233 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 233 G C 1.619 176.494 174.900 -0.042 0.000 1.198 233 G CA 1.114 46.177 45.100 -0.062 0.000 0.780 233 G HN 0.431 nan 8.290 nan 0.000 0.565 234 L N -0.042 121.158 121.223 -0.038 0.000 2.043 234 L HA -0.042 4.298 4.340 0.000 0.000 0.212 234 L C 2.606 179.422 176.870 -0.091 0.000 1.075 234 L CA 1.773 56.588 54.840 -0.041 0.000 0.752 234 L CB -0.514 41.541 42.059 -0.006 0.000 0.891 234 L HN 0.231 nan 8.230 nan 0.000 0.432 235 L N -1.408 119.769 121.223 -0.077 0.000 2.023 235 L HA -0.143 4.197 4.340 0.000 0.000 0.205 235 L C 2.367 179.150 176.870 -0.144 0.000 1.073 235 L CA 1.574 56.349 54.840 -0.108 0.000 0.745 235 L CB -0.421 41.607 42.059 -0.052 0.000 0.900 235 L HN 0.237 nan 8.230 nan 0.000 0.435 236 L N -0.878 120.310 121.223 -0.059 0.000 1.990 236 L HA -0.287 4.053 4.340 0.000 0.000 0.213 236 L C 2.747 179.539 176.870 -0.130 0.000 1.072 236 L CA 1.822 56.660 54.840 -0.004 0.000 0.755 236 L CB -0.960 41.160 42.059 0.102 0.000 0.889 236 L HN 0.511 nan 8.230 nan 0.000 0.432 237 S N -0.038 115.594 115.700 -0.113 0.000 2.356 237 S HA -0.173 4.297 4.470 0.000 0.000 0.223 237 S C 1.971 176.450 174.600 -0.201 0.000 1.032 237 S CA 0.985 59.099 58.200 -0.143 0.000 1.005 237 S CB -0.781 62.382 63.200 -0.062 0.000 0.867 237 S HN 0.348 nan 8.310 nan 0.000 0.449 238 L N 1.182 122.261 121.223 -0.240 0.000 2.131 238 L HA -0.057 4.283 4.340 0.000 0.000 0.210 238 L C 2.867 179.619 176.870 -0.196 0.000 1.092 238 L CA 1.326 55.962 54.840 -0.340 0.000 0.759 238 L CB -0.795 40.877 42.059 -0.645 0.000 0.903 238 L HN 0.395 nan 8.230 nan 0.000 0.435 239 S N -0.107 115.403 115.700 -0.317 0.000 2.357 239 S HA -0.087 4.383 4.470 0.000 0.000 0.221 239 S C 2.223 176.645 174.600 -0.297 0.000 1.031 239 S CA 1.009 58.950 58.200 -0.431 0.000 0.982 239 S CB -0.165 62.391 63.200 -1.073 0.000 0.853 239 S HN 0.479 nan 8.310 nan 0.000 0.458 240 A N 1.257 123.843 122.820 -0.391 0.000 1.884 240 A HA -0.134 4.186 4.320 0.000 0.000 0.219 240 A C 2.323 179.769 177.584 -0.231 0.000 1.197 240 A CA 1.955 53.739 52.037 -0.421 0.000 0.637 240 A CB -1.115 17.217 19.000 -1.113 0.000 0.827 240 A HN 0.350 nan 8.150 nan 0.000 0.450 241 V N -1.451 118.372 119.914 -0.152 0.000 2.515 241 V HA -0.180 3.940 4.120 0.000 0.000 0.250 241 V C 2.216 178.386 176.094 0.126 0.000 1.058 241 V CA 1.862 64.206 62.300 0.074 0.000 1.064 241 V CB -0.802 31.102 31.823 0.136 0.000 0.675 241 V HN 0.645 nan 8.190 nan 0.000 0.461 242 F N 0.120 120.067 119.950 -0.004 0.000 2.146 242 F HA -0.155 4.372 4.527 0.000 0.000 0.298 242 F C 1.916 177.591 175.800 -0.208 0.000 1.096 242 F CA 1.696 59.631 58.000 -0.109 0.000 1.275 242 F CB -0.283 38.591 39.000 -0.209 0.000 1.008 242 F HN 0.164 nan 8.300 nan 0.000 0.480 243 F N 0.043 120.008 119.950 0.024 0.000 2.367 243 F HA -0.063 4.464 4.527 0.000 0.000 0.298 243 F C 2.618 178.376 175.800 -0.070 0.000 1.094 243 F CA 1.194 59.170 58.000 -0.040 0.000 1.409 243 F CB -0.955 38.118 39.000 0.121 0.000 1.064 243 F HN -0.110 nan 8.300 nan 0.000 0.528 244 S N -0.032 115.759 115.700 0.151 0.000 2.356 244 S HA -0.192 4.278 4.470 0.000 0.000 0.223 244 S C 2.415 177.064 174.600 0.081 0.000 1.032 244 S CA 1.150 59.446 58.200 0.159 0.000 1.005 244 S CB -0.661 62.685 63.200 0.243 0.000 0.867 244 S HN 0.361 nan 8.310 nan 0.000 0.449 245 A N 0.984 123.789 122.820 -0.024 0.000 1.933 245 A HA -0.055 4.265 4.320 0.000 0.000 0.218 245 A C 2.112 179.621 177.584 -0.124 0.000 1.175 245 A CA 1.322 53.319 52.037 -0.068 0.000 0.628 245 A CB -0.622 18.277 19.000 -0.168 0.000 0.814 245 A HN 0.422 nan 8.150 nan 0.000 0.444 246 L N 0.345 121.408 121.223 -0.267 0.000 2.072 246 L HA -0.157 4.183 4.340 0.000 0.000 0.205 246 L C 2.736 179.565 176.870 -0.068 0.000 1.079 246 L CA 2.253 56.949 54.840 -0.240 0.000 0.752 246 L CB -0.667 41.178 42.059 -0.356 0.000 0.906 246 L HN 0.665 nan 8.230 nan 0.000 0.436 247 C N -1.295 117.999 119.300 -0.010 0.000 2.419 247 C HA -0.101 4.359 4.460 0.000 0.000 0.281 247 C C 2.455 177.506 174.990 0.102 0.000 1.336 247 C CA 0.421 59.430 59.018 -0.015 0.000 1.770 247 C CB -0.855 26.907 27.740 0.035 0.000 1.929 247 C HN 0.558 nan 8.230 nan 0.000 0.509 248 M N 0.427 120.121 119.600 0.156 0.000 2.325 248 M HA 0.171 4.651 4.480 0.000 0.000 0.265 248 M C 2.094 178.493 176.300 0.164 0.000 1.094 248 M CA 0.950 56.381 55.300 0.219 0.000 1.161 248 M CB -1.358 31.382 32.600 0.234 0.000 1.358 248 M HN 0.428 nan 8.290 nan 0.000 0.446 249 I N 1.614 122.248 120.570 0.106 0.000 2.454 249 I HA -0.220 3.950 4.170 0.000 0.000 0.254 249 I C 2.063 178.230 176.117 0.083 0.000 1.156 249 I CA 1.182 62.536 61.300 0.089 0.000 1.433 249 I CB -0.360 37.660 38.000 0.034 0.000 1.082 249 I HN 0.330 nan 8.210 nan 0.000 0.432 250 I N -3.628 116.992 120.570 0.084 0.000 3.030 250 I HA 0.051 4.221 4.170 0.000 0.000 0.270 250 I C 0.803 177.032 176.117 0.188 0.000 1.211 250 I CA 0.249 61.618 61.300 0.114 0.000 1.479 250 I CB -1.047 37.008 38.000 0.093 0.000 1.105 250 I HN -0.080 nan 8.210 nan 0.000 0.447 251 T N 2.502 117.176 114.554 0.199 0.000 2.737 251 T HA 0.447 4.797 4.350 0.000 0.000 0.296 251 T C 1.007 175.740 174.700 0.054 0.000 0.922 251 T CA 0.854 63.055 62.100 0.168 0.000 1.079 251 T CB 0.888 69.901 68.868 0.242 0.000 0.892 251 T HN 0.734 nan 8.240 nan 0.000 0.514 252 G N 3.131 111.957 108.800 0.044 0.000 2.195 252 G HA2 -0.323 3.637 3.960 0.000 0.000 0.246 252 G HA3 -0.323 3.637 3.960 0.000 0.000 0.246 252 G C 0.944 175.918 174.900 0.124 0.000 0.984 252 G CA 0.966 46.148 45.100 0.136 0.000 0.633 252 G HN 0.859 nan 8.290 nan 0.000 0.525 253 T N -1.325 113.312 114.554 0.137 0.000 3.205 253 T HA 0.408 4.758 4.350 0.000 0.000 0.238 253 T C 2.392 177.198 174.700 0.176 0.000 0.974 253 T CA 1.271 63.444 62.100 0.122 0.000 1.246 253 T CB -0.290 68.629 68.868 0.085 0.000 1.007 253 T HN 1.080 nan 8.240 nan 0.000 0.414 254 I N -3.536 117.126 120.570 0.153 0.000 4.057 254 I HA 0.485 4.655 4.170 0.000 0.000 0.334 254 I C 0.146 176.327 176.117 0.107 0.000 1.308 254 I CA -0.773 60.606 61.300 0.132 0.000 1.125 254 I CB 0.633 38.699 38.000 0.109 0.000 1.034 254 I HN 0.292 nan 8.210 nan 0.000 0.401 255 W N 2.609 123.815 121.300 -0.158 0.000 2.884 255 W HA 0.314 4.974 4.660 0.000 0.000 0.336 255 W C -1.476 174.852 176.519 -0.318 0.000 1.038 255 W CA -0.849 56.231 57.345 -0.443 0.000 1.247 255 W CB 1.948 31.013 29.460 -0.659 0.000 1.351 255 W HN 0.156 nan 8.180 nan 0.000 0.446 256 F N 1.009 120.581 119.950 -0.630 0.000 2.798 256 F HA 0.351 4.878 4.527 0.000 0.000 0.328 256 F C 0.542 176.122 175.800 -0.366 0.000 1.098 256 F CA -0.456 57.389 58.000 -0.260 0.000 1.172 256 F CB -0.277 38.638 39.000 -0.143 0.000 1.072 256 F HN -0.159 nan 8.300 nan 0.000 0.555 257 D N 0.801 120.573 120.400 -1.046 0.000 2.469 257 D HA 0.139 4.779 4.640 0.000 0.000 0.278 257 D C 0.100 176.297 176.300 -0.170 0.000 1.231 257 D CA -0.158 53.476 54.000 -0.610 0.000 1.075 257 D CB 0.342 40.608 40.800 -0.890 0.000 1.121 257 D HN 0.055 nan 8.370 nan 0.000 0.571 258 Q N -0.134 119.713 119.800 0.078 0.000 2.288 258 Q HA 0.039 4.379 4.340 0.000 0.000 0.258 258 Q C 0.792 177.090 176.000 0.495 0.000 0.957 258 Q CA -0.107 55.870 55.803 0.290 0.000 0.919 258 Q CB 0.862 29.727 28.738 0.211 0.000 1.185 258 Q HN 0.553 nan 8.270 nan 0.000 0.408 259 W N 1.961 123.583 121.300 0.536 0.000 2.331 259 W HA -0.211 4.449 4.660 0.000 0.000 0.291 259 W C 1.982 178.700 176.519 0.333 0.000 1.214 259 W CA 0.932 58.462 57.345 0.309 0.000 1.228 259 W CB 0.125 29.636 29.460 0.086 0.000 1.135 259 W HN 0.541 nan 8.180 nan 0.000 0.537 260 V N 0.306 120.499 119.914 0.466 0.000 2.626 260 V HA -0.233 3.887 4.120 0.000 0.000 0.252 260 V C 1.516 177.826 176.094 0.359 0.000 1.067 260 V CA 2.261 64.663 62.300 0.171 0.000 1.081 260 V CB -0.413 31.144 31.823 -0.443 0.000 0.686 260 V HN 0.014 nan 8.190 nan 0.000 0.468 261 D N -1.131 119.494 120.400 0.375 0.000 2.277 261 D HA -0.138 4.502 4.640 0.000 0.000 0.208 261 D C 1.536 178.083 176.300 0.412 0.000 0.962 261 D CA 0.993 55.203 54.000 0.349 0.000 0.865 261 D CB -0.193 40.796 40.800 0.316 0.000 0.939 261 D HN 0.803 nan 8.370 nan 0.000 0.510 262 W N -0.054 121.358 121.300 0.186 0.000 2.465 262 W HA -0.135 4.525 4.660 0.000 0.000 0.268 262 W C 1.086 177.616 176.519 0.017 0.000 1.242 262 W CA 0.577 57.814 57.345 -0.179 0.000 1.248 262 W CB -0.426 28.494 29.460 -0.899 0.000 1.118 262 W HN -0.048 nan 8.180 nan 0.000 0.587 263 W N 0.539 122.019 121.300 0.300 0.000 2.937 263 W HA 0.010 4.670 4.660 0.000 0.000 0.245 263 W C 2.268 178.714 176.519 -0.121 0.000 1.306 263 W CA 0.548 57.922 57.345 0.049 0.000 1.470 263 W CB -0.494 29.078 29.460 0.188 0.000 1.132 263 W HN -0.045 nan 8.180 nan 0.000 0.675 264 Q N 0.324 120.197 119.800 0.122 0.000 2.226 264 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 264 Q C 2.197 178.197 176.000 -0.000 0.000 0.975 264 Q CA 1.662 57.508 55.803 0.071 0.000 0.866 264 Q CB -0.654 28.142 28.738 0.097 0.000 0.915 264 Q HN 0.639 nan 8.270 nan 0.000 0.440 265 W N 0.066 121.264 121.300 -0.171 0.000 2.335 265 W HA -0.240 4.420 4.660 0.000 0.000 0.311 265 W C 1.596 178.074 176.519 -0.069 0.000 1.213 265 W CA 0.531 57.747 57.345 -0.216 0.000 1.274 265 W CB -1.410 27.769 29.460 -0.468 0.000 1.148 265 W HN 0.305 nan 8.180 nan 0.000 0.498 266 W N 2.133 122.675 121.300 -1.264 0.000 2.335 266 W HA -0.239 4.421 4.660 0.000 0.000 0.311 266 W C 2.273 178.592 176.519 -0.333 0.000 1.213 266 W CA 2.574 59.265 57.345 -1.090 0.000 1.274 266 W CB -0.865 28.006 29.460 -0.981 0.000 1.148 266 W HN -0.146 nan 8.180 nan 0.000 0.498 267 V N 2.110 121.910 119.914 -0.190 0.000 2.667 267 V HA -0.125 3.995 4.120 0.000 0.000 0.252 267 V C 1.575 177.605 176.094 -0.106 0.000 1.065 267 V CA 1.511 63.699 62.300 -0.186 0.000 1.083 267 V CB -0.442 31.350 31.823 -0.053 0.000 0.692 267 V HN -0.052 nan 8.190 nan 0.000 0.468 268 K N 0.808 121.148 120.400 -0.100 0.000 2.675 268 K HA 0.342 4.662 4.320 0.000 0.000 0.213 268 K C -0.195 176.305 176.600 -0.168 0.000 1.074 268 K CA -0.051 56.187 56.287 -0.082 0.000 1.172 268 K CB 0.081 32.563 32.500 -0.031 0.000 0.927 268 K HN 0.390 nan 8.250 nan 0.000 0.471 269 L N 1.960 122.988 121.223 -0.326 0.000 2.326 269 L HA 0.158 4.498 4.340 0.000 0.000 0.278 269 L C -1.135 175.254 176.870 -0.802 0.000 1.092 269 L CA -1.838 52.579 54.840 -0.704 0.000 0.810 269 L CB 0.986 42.319 42.059 -1.210 0.000 1.153 269 L HN -0.093 nan 8.230 nan 0.000 0.439 270 P HA -0.154 nan 4.420 nan 0.000 0.221 270 P C 0.913 178.111 177.300 -0.169 0.000 1.145 270 P CA 1.240 64.180 63.100 -0.267 0.000 0.795 270 P CB 0.019 31.693 31.700 -0.043 0.000 0.775 271 W N -1.059 120.010 121.300 -0.385 0.000 2.658 271 W HA 0.092 4.752 4.660 0.000 0.000 0.263 271 W C 0.820 177.212 176.519 -0.212 0.000 1.274 271 W CA 0.181 57.304 57.345 -0.369 0.000 1.343 271 W CB -1.833 27.282 29.460 -0.576 0.000 1.106 271 W HN 0.226 nan 8.180 nan 0.000 0.615 272 W N -1.390 119.873 121.300 -0.062 0.000 2.284 272 W HA 0.722 5.382 4.660 0.000 0.000 0.334 272 W C 1.387 177.823 176.519 -0.139 0.000 0.917 272 W CA -1.171 56.126 57.345 -0.080 0.000 1.621 272 W CB -1.301 28.094 29.460 -0.108 0.000 1.129 272 W HN -0.167 nan 8.180 nan 0.000 0.528 273 A N 1.865 124.763 122.820 0.131 0.000 1.898 273 A HA -0.151 4.169 4.320 0.000 0.000 0.216 273 A C 1.518 179.119 177.584 0.030 0.000 1.181 273 A CA 1.995 54.061 52.037 0.048 0.000 0.620 273 A CB -0.709 18.276 19.000 -0.025 0.000 0.819 273 A HN 0.401 nan 8.150 nan 0.000 0.442 274 N N -0.902 117.818 118.700 0.033 0.000 2.236 274 N HA 0.283 5.023 4.740 0.000 0.000 0.196 274 N C -0.380 175.147 175.510 0.029 0.000 1.114 274 N CA -0.151 52.913 53.050 0.023 0.000 0.859 274 N CB 0.425 38.922 38.487 0.018 0.000 0.982 274 N HN 0.420 nan 8.380 nan 0.000 0.493 275 I N 2.376 122.974 120.570 0.046 0.000 2.471 275 I HA 0.181 4.351 4.170 0.000 0.000 0.286 275 I C -1.814 174.317 176.117 0.024 0.000 1.079 275 I CA -1.855 59.473 61.300 0.045 0.000 1.398 275 I CB 0.369 38.415 38.000 0.077 0.000 1.403 275 I HN -0.108 nan 8.210 nan 0.000 0.530 276 P HA 0.332 nan 4.420 nan 0.000 0.272 276 P C 0.280 177.581 177.300 0.002 0.000 1.230 276 P CA 0.243 63.348 63.100 0.008 0.000 0.788 276 P CB 0.674 32.379 31.700 0.009 0.000 0.949 277 G N -0.332 108.466 108.800 -0.003 0.000 2.681 277 G HA2 0.327 4.287 3.960 0.000 0.000 0.220 277 G HA3 0.327 4.287 3.960 0.000 0.000 0.220 277 G C 0.151 175.041 174.900 -0.017 0.000 1.353 277 G CA -0.034 45.061 45.100 -0.007 0.000 0.872 277 G HN 1.193 nan 8.290 nan 0.000 0.557 278 G N -1.863 106.925 108.800 -0.020 0.000 2.498 278 G HA2 0.017 3.977 3.960 0.000 0.000 0.251 278 G HA3 0.017 3.977 3.960 0.000 0.000 0.251 278 G C 0.921 175.805 174.900 -0.026 0.000 1.170 278 G CA 0.897 45.979 45.100 -0.029 0.000 0.944 278 G HN 1.641 nan 8.290 nan 0.000 0.567 279 I N 0.883 121.433 120.570 -0.033 0.000 2.810 279 I HA 0.134 4.304 4.170 0.000 0.000 0.262 279 I C 1.309 177.413 176.117 -0.021 0.000 1.131 279 I CA 0.858 62.143 61.300 -0.025 0.000 1.453 279 I CB -0.750 37.233 38.000 -0.028 0.000 1.161 279 I HN 0.384 nan 8.210 nan 0.000 0.444 280 N N 1.868 120.549 118.700 -0.032 0.000 2.558 280 N HA 0.387 5.127 4.740 0.000 0.000 0.281 280 N C 0.291 175.787 175.510 -0.024 0.000 1.219 280 N CA 0.207 53.242 53.050 -0.026 0.000 0.942 280 N CB 1.162 39.627 38.487 -0.036 0.000 1.241 280 N HN 0.376 nan 8.380 nan 0.000 0.511 281 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 45.093 45.100 -0.011 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925