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 1fyt_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PSXXXXXXXX XLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.694 174.700 -0.010 0.000 1.109 3 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 3 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 4 R N 1.580 122.077 120.500 -0.006 0.000 2.674 4 R HA 0.722 5.063 4.340 0.002 0.000 0.266 4 R C -3.051 173.226 176.300 -0.039 0.000 1.016 4 R CA -1.812 54.286 56.100 -0.002 0.000 1.062 4 R CB -0.694 29.623 30.300 0.028 0.000 1.142 4 R HN 0.222 nan 8.270 nan 0.000 0.517 5 P HA -0.057 nan 4.420 nan 0.000 0.261 5 P C -0.849 176.222 177.300 -0.382 0.000 1.165 5 P CA 0.426 63.390 63.100 -0.226 0.000 0.759 5 P CB 0.411 32.035 31.700 -0.127 0.000 0.772 6 R N 2.556 122.712 120.500 -0.574 0.000 2.778 6 R HA 0.619 4.960 4.340 0.002 0.000 0.277 6 R C -0.650 175.115 176.300 -0.891 0.000 0.977 6 R CA -0.633 55.182 56.100 -0.476 0.000 0.950 6 R CB 0.969 31.139 30.300 -0.218 0.000 1.165 6 R HN 0.378 nan 8.270 nan 0.000 0.474 7 F N 1.372 121.331 119.950 0.014 0.000 2.539 7 F HA 0.443 4.971 4.527 0.002 0.000 0.318 7 F C -0.309 175.504 175.800 0.022 0.000 1.135 7 F CA -1.025 56.979 58.000 0.007 0.000 0.915 7 F CB 1.629 40.705 39.000 0.128 0.000 1.176 7 F HN 0.138 nan 8.300 nan 0.000 0.440 8 L N 4.336 125.586 121.223 0.045 0.000 2.365 8 L HA 0.541 4.882 4.340 0.002 0.000 0.273 8 L C -1.662 175.332 176.870 0.207 0.000 1.000 8 L CA -0.746 54.148 54.840 0.090 0.000 0.819 8 L CB 1.840 43.883 42.059 -0.026 0.000 1.284 8 L HN 0.766 nan 8.230 nan 0.000 0.418 9 W N 6.770 128.136 121.300 0.110 0.000 2.600 9 W HA 0.535 5.195 4.660 0.001 0.000 0.325 9 W C -1.610 174.969 176.519 0.100 0.000 1.034 9 W CA -0.506 56.933 57.345 0.158 0.000 1.226 9 W CB 1.815 31.386 29.460 0.185 0.000 1.379 9 W HN 0.606 nan 8.180 nan 0.000 0.466 10 Q N 4.329 123.750 119.800 -0.631 0.000 2.356 10 Q HA 0.524 4.865 4.340 0.002 0.000 0.270 10 Q C -1.636 173.942 176.000 -0.703 0.000 1.058 10 Q CA -1.063 54.454 55.803 -0.477 0.000 0.802 10 Q CB 3.309 31.889 28.738 -0.262 0.000 1.303 10 Q HN 0.406 nan 8.270 nan 0.000 0.444 11 L N 2.150 123.138 121.223 -0.391 0.000 2.410 11 L HA 0.530 4.871 4.340 0.002 0.000 0.270 11 L C -1.661 175.054 176.870 -0.258 0.000 0.983 11 L CA -0.159 54.472 54.840 -0.348 0.000 0.822 11 L CB 1.807 43.780 42.059 -0.144 0.000 1.285 11 L HN 0.462 nan 8.230 nan 0.000 0.409 12 K N 4.660 124.850 120.400 -0.349 0.000 2.443 12 K HA 0.571 4.892 4.320 0.002 0.000 0.252 12 K C -1.701 174.680 176.600 -0.365 0.000 0.933 12 K CA -0.376 55.779 56.287 -0.220 0.000 0.792 12 K CB 2.094 34.535 32.500 -0.099 0.000 1.185 12 K HN 0.286 nan 8.250 nan 0.000 0.425 13 F N 1.962 121.973 119.950 0.103 0.000 2.403 13 F HA 0.269 4.797 4.527 0.001 0.000 0.355 13 F C -0.018 175.891 175.800 0.180 0.000 1.119 13 F CA -0.634 57.454 58.000 0.146 0.000 1.007 13 F CB 1.565 40.653 39.000 0.146 0.000 1.194 13 F HN 0.328 nan 8.300 nan 0.000 0.443 14 E N 2.760 123.125 120.200 0.276 0.000 2.133 14 E HA 0.423 4.774 4.350 0.002 0.000 0.274 14 E C -1.200 175.457 176.600 0.096 0.000 0.930 14 E CA -0.603 55.874 56.400 0.128 0.000 0.770 14 E CB 1.450 31.201 29.700 0.086 0.000 1.104 14 E HN 0.451 nan 8.360 nan 0.000 0.403 15 c N 3.874 122.455 118.600 -0.032 0.000 2.264 15 c HA 0.292 4.863 4.570 0.002 0.000 0.324 15 c C -0.134 173.713 174.090 -0.405 0.000 1.267 15 c CA -0.707 55.513 56.329 -0.182 0.000 1.618 15 c CB -0.493 41.885 42.510 -0.219 0.000 2.278 15 c HN 0.677 nan 8.230 nan 0.000 0.499 16 H N 2.845 121.737 119.070 -0.296 0.000 2.519 16 H HA 0.387 4.944 4.556 0.002 0.000 0.316 16 H C -0.910 174.107 175.328 -0.519 0.000 1.065 16 H CA 0.004 55.888 56.048 -0.274 0.000 1.264 16 H CB 1.000 30.733 29.762 -0.048 0.000 1.413 16 H HN 0.503 nan 8.280 nan 0.000 0.465 17 F N 3.027 122.793 119.950 -0.307 0.000 2.458 17 F HA 0.332 4.860 4.527 0.002 0.000 0.336 17 F C -0.362 175.092 175.800 -0.576 0.000 1.114 17 F CA -0.818 57.012 58.000 -0.283 0.000 0.987 17 F CB 0.948 39.854 39.000 -0.157 0.000 1.130 17 F HN 0.323 nan 8.300 nan 0.000 0.458 18 F N 1.971 122.020 119.950 0.164 0.000 2.460 18 F HA 0.330 4.858 4.527 0.002 0.000 0.341 18 F C 0.091 175.930 175.800 0.065 0.000 1.130 18 F CA -1.424 56.637 58.000 0.102 0.000 0.962 18 F CB 1.425 40.459 39.000 0.057 0.000 1.171 18 F HN 0.606 nan 8.300 nan 0.000 0.436 19 N N 2.802 121.606 118.700 0.173 0.000 2.621 19 N HA -0.092 4.649 4.740 0.002 0.000 0.269 19 N C 0.433 175.976 175.510 0.054 0.000 1.154 19 N CA 1.245 54.359 53.050 0.106 0.000 0.696 19 N CB -0.758 37.794 38.487 0.108 0.000 0.878 19 N HN 1.314 nan 8.380 nan 0.000 0.550 20 G N 1.511 110.322 108.800 0.018 0.000 2.565 20 G HA2 -0.332 3.629 3.960 0.002 0.000 0.295 20 G HA3 -0.332 3.629 3.960 0.002 0.000 0.295 20 G C 0.545 175.264 174.900 -0.302 0.000 1.165 20 G CA 1.429 46.456 45.100 -0.123 0.000 0.977 20 G HN 1.858 nan 8.290 nan 0.000 0.546 21 T N -1.519 112.900 114.554 -0.226 0.000 3.339 21 T HA 0.562 4.913 4.350 0.002 0.000 0.292 21 T C 1.207 175.900 174.700 -0.012 0.000 1.012 21 T CA 1.072 63.101 62.100 -0.119 0.000 0.937 21 T CB 0.943 69.707 68.868 -0.174 0.000 1.164 21 T HN 1.022 nan 8.240 nan 0.000 0.509 22 E N 1.529 121.739 120.200 0.016 0.000 2.152 22 E HA 0.018 4.369 4.350 0.002 0.000 0.192 22 E C 1.097 177.729 176.600 0.054 0.000 0.983 22 E CA 0.284 56.704 56.400 0.032 0.000 0.818 22 E CB 0.278 29.999 29.700 0.036 0.000 0.758 22 E HN 0.435 nan 8.360 nan 0.000 0.467 23 R N 0.237 120.800 120.500 0.105 0.000 2.532 23 R HA 0.518 4.859 4.340 0.002 0.000 0.297 23 R C -1.976 174.439 176.300 0.191 0.000 0.984 23 R CA -0.705 55.474 56.100 0.131 0.000 0.884 23 R CB 2.225 32.606 30.300 0.136 0.000 1.182 23 R HN 0.053 nan 8.270 nan 0.000 0.442 24 V N 4.139 124.111 119.914 0.098 0.000 2.733 24 V HA 0.536 4.657 4.120 0.002 0.000 0.306 24 V C -0.725 175.387 176.094 0.030 0.000 1.084 24 V CA -0.873 61.424 62.300 -0.006 0.000 0.905 24 V CB 2.024 33.765 31.823 -0.137 0.000 1.010 24 V HN 0.673 nan 8.190 nan 0.000 0.424 25 R N 3.431 123.969 120.500 0.064 0.000 2.480 25 R HA 0.671 5.012 4.340 0.002 0.000 0.306 25 R C -1.870 174.500 176.300 0.116 0.000 0.958 25 R CA -0.727 55.430 56.100 0.095 0.000 0.861 25 R CB 1.857 32.241 30.300 0.140 0.000 1.171 25 R HN 0.618 nan 8.270 nan 0.000 0.445 26 L N 5.147 126.444 121.223 0.124 0.000 2.307 26 L HA 0.500 4.841 4.340 0.002 0.000 0.284 26 L C -1.672 175.329 176.870 0.218 0.000 1.023 26 L CA -0.572 54.393 54.840 0.207 0.000 0.810 26 L CB 1.470 43.690 42.059 0.268 0.000 1.231 26 L HN 0.567 nan 8.230 nan 0.000 0.423 27 L N 4.808 126.185 121.223 0.256 0.000 2.372 27 L HA 0.492 4.833 4.340 0.002 0.000 0.273 27 L C -0.655 176.334 176.870 0.199 0.000 0.989 27 L CA -0.080 54.874 54.840 0.191 0.000 0.841 27 L CB 1.550 43.714 42.059 0.174 0.000 1.225 27 L HN 0.764 nan 8.230 nan 0.000 0.414 28 E N 4.474 124.793 120.200 0.199 0.000 2.146 28 E HA 0.517 4.868 4.350 0.002 0.000 0.282 28 E C -0.921 175.681 176.600 0.002 0.000 0.989 28 E CA -0.665 55.772 56.400 0.060 0.000 0.799 28 E CB 0.810 30.635 29.700 0.207 0.000 1.088 28 E HN 0.505 nan 8.360 nan 0.000 0.397 29 R N 2.994 123.405 120.500 -0.149 0.000 2.480 29 R HA 0.411 4.752 4.340 0.002 0.000 0.306 29 R C -1.336 174.868 176.300 -0.159 0.000 0.958 29 R CA -0.435 55.617 56.100 -0.080 0.000 0.861 29 R CB 1.659 31.917 30.300 -0.069 0.000 1.171 29 R HN 0.482 nan 8.270 nan 0.000 0.445 30 C N 4.535 123.796 119.300 -0.064 0.000 2.281 30 C HA 0.587 5.048 4.460 0.002 0.000 0.325 30 C C -0.513 174.301 174.990 -0.294 0.000 1.282 30 C CA -0.725 58.154 59.018 -0.232 0.000 1.640 30 C CB -0.203 27.628 27.740 0.151 0.000 2.288 30 C HN 0.638 nan 8.230 nan 0.000 0.507 31 I N 3.962 124.201 120.570 -0.552 0.000 2.447 31 I HA 0.298 4.469 4.170 0.002 0.000 0.287 31 I C -0.557 175.432 176.117 -0.214 0.000 1.023 31 I CA -0.390 60.739 61.300 -0.285 0.000 1.083 31 I CB 0.712 38.582 38.000 -0.217 0.000 1.245 31 I HN 0.565 nan 8.210 nan 0.000 0.434 32 Y N 6.562 126.825 120.300 -0.062 0.000 2.331 32 Y HA 0.398 4.949 4.550 0.002 0.000 0.338 32 Y C 0.592 176.542 175.900 0.084 0.000 0.992 32 Y CA -0.869 57.305 58.100 0.123 0.000 1.121 32 Y CB 0.792 39.401 38.460 0.249 0.000 1.184 32 Y HN 0.639 nan 8.280 nan 0.000 0.469 33 N N 5.590 124.001 118.700 -0.482 0.000 2.699 33 N HA -0.308 4.433 4.740 0.002 0.000 0.256 33 N C 0.402 175.813 175.510 -0.164 0.000 0.993 33 N CA 1.590 54.410 53.050 -0.383 0.000 0.759 33 N CB -0.811 37.363 38.487 -0.522 0.000 0.906 33 N HN 0.958 nan 8.380 nan 0.000 0.541 34 Q N -2.335 117.398 119.800 -0.112 0.000 2.324 34 Q HA -0.291 4.050 4.340 0.002 0.000 0.200 34 Q C -0.512 175.468 176.000 -0.034 0.000 0.645 34 Q CA 1.839 57.601 55.803 -0.068 0.000 1.377 34 Q CB -0.690 28.012 28.738 -0.061 0.000 1.486 34 Q HN 0.752 nan 8.270 nan 0.000 0.796 35 E N 1.110 121.307 120.200 -0.005 0.000 2.129 35 E HA 0.254 4.605 4.350 0.002 0.000 0.268 35 E C -0.800 175.828 176.600 0.048 0.000 0.900 35 E CA -0.256 56.164 56.400 0.033 0.000 0.755 35 E CB 1.011 30.751 29.700 0.068 0.000 1.117 35 E HN 0.221 nan 8.360 nan 0.000 0.410 36 E N 2.759 122.973 120.200 0.023 0.000 2.417 36 E HA -0.027 4.324 4.350 0.002 0.000 0.261 36 E C 0.240 176.879 176.600 0.065 0.000 1.000 36 E CA 0.289 56.703 56.400 0.022 0.000 0.919 36 E CB 0.647 30.356 29.700 0.015 0.000 0.955 36 E HN 0.652 nan 8.360 nan 0.000 0.455 37 S N 3.180 118.935 115.700 0.093 0.000 2.502 37 S HA 0.123 4.594 4.470 0.002 0.000 0.228 37 S C 0.469 175.148 174.600 0.131 0.000 1.061 37 S CA -0.177 58.095 58.200 0.120 0.000 0.935 37 S CB 0.896 64.190 63.200 0.157 0.000 0.809 37 S HN 0.317 nan 8.310 nan 0.000 0.510 38 V N 2.136 122.157 119.914 0.178 0.000 3.012 38 V HA 0.780 4.901 4.120 0.002 0.000 0.307 38 V C -1.983 174.299 176.094 0.314 0.000 1.166 38 V CA -1.108 61.342 62.300 0.250 0.000 0.974 38 V CB 2.321 34.319 31.823 0.292 0.000 1.040 38 V HN 0.800 nan 8.190 nan 0.000 0.428 39 R N 4.067 124.765 120.500 0.331 0.000 2.739 39 R HA 0.666 5.007 4.340 0.002 0.000 0.271 39 R C -2.124 174.305 176.300 0.215 0.000 1.010 39 R CA -0.711 55.555 56.100 0.277 0.000 0.897 39 R CB 1.842 32.213 30.300 0.118 0.000 1.236 39 R HN 0.645 nan 8.270 nan 0.000 0.466 40 F N 2.080 121.952 119.950 -0.130 0.000 2.426 40 F HA 0.410 4.938 4.527 0.001 0.000 0.348 40 F C -1.108 174.586 175.800 -0.178 0.000 1.124 40 F CA -0.735 57.002 58.000 -0.439 0.000 1.008 40 F CB 1.705 40.126 39.000 -0.965 0.000 1.139 40 F HN 0.634 nan 8.300 nan 0.000 0.452 41 D N 3.565 123.467 120.400 -0.830 0.000 2.381 41 D HA 0.138 4.779 4.640 0.002 0.000 0.235 41 D C 0.929 176.720 176.300 -0.848 0.000 1.068 41 D CA -0.025 53.643 54.000 -0.554 0.000 0.832 41 D CB 1.985 42.601 40.800 -0.306 0.000 1.101 41 D HN 0.620 nan 8.370 nan 0.000 0.515 42 S N 2.781 118.177 115.700 -0.506 0.000 2.440 42 S HA -0.204 4.267 4.470 0.002 0.000 0.240 42 S C 0.915 175.385 174.600 -0.216 0.000 1.014 42 S CA 0.976 59.012 58.200 -0.274 0.000 0.980 42 S CB 0.026 63.254 63.200 0.046 0.000 0.775 42 S HN 0.444 nan 8.310 nan 0.000 0.499 43 D N 0.453 120.729 120.400 -0.207 0.000 2.349 43 D HA 0.192 4.833 4.640 0.002 0.000 0.215 43 D C 1.615 177.819 176.300 -0.161 0.000 1.016 43 D CA 0.261 54.173 54.000 -0.146 0.000 0.870 43 D CB 0.376 41.103 40.800 -0.120 0.000 0.917 43 D HN 0.411 nan 8.370 nan 0.000 0.524 44 V N -0.671 119.095 119.914 -0.247 0.000 2.922 44 V HA 0.239 4.360 4.120 0.002 0.000 0.242 44 V C 1.892 177.874 176.094 -0.187 0.000 1.094 44 V CA 1.076 63.255 62.300 -0.202 0.000 1.106 44 V CB 0.381 32.071 31.823 -0.221 0.000 0.799 44 V HN 0.315 nan 8.190 nan 0.000 0.474 45 G N 1.165 109.779 108.800 -0.311 0.000 2.194 45 G HA2 -0.205 3.756 3.960 0.002 0.000 0.236 45 G HA3 -0.205 3.756 3.960 0.002 0.000 0.236 45 G C 0.107 175.061 174.900 0.089 0.000 0.987 45 G CA 0.389 45.430 45.100 -0.098 0.000 0.635 45 G HN 0.729 nan 8.290 nan 0.000 0.520 46 E N -1.301 118.862 120.200 -0.061 0.000 2.429 46 E HA 0.595 4.946 4.350 0.002 0.000 0.280 46 E C -0.942 175.739 176.600 0.135 0.000 1.068 46 E CA -1.391 55.143 56.400 0.223 0.000 0.837 46 E CB 0.634 30.460 29.700 0.211 0.000 1.357 46 E HN 0.142 nan 8.360 nan 0.000 0.455 47 Y N 0.603 121.128 120.300 0.375 0.000 2.480 47 Y HA 0.310 4.861 4.550 0.001 0.000 0.338 47 Y C 0.549 176.560 175.900 0.185 0.000 1.220 47 Y CA 0.120 58.417 58.100 0.328 0.000 1.430 47 Y CB 0.731 39.453 38.460 0.436 0.000 1.311 47 Y HN 0.171 nan 8.280 nan 0.000 0.575 48 R N 1.323 122.001 120.500 0.296 0.000 2.673 48 R HA 0.647 4.988 4.340 0.002 0.000 0.281 48 R C -1.024 175.381 176.300 0.174 0.000 0.991 48 R CA -1.220 54.985 56.100 0.175 0.000 0.896 48 R CB 1.837 32.187 30.300 0.084 0.000 1.201 48 R HN 0.723 nan 8.270 nan 0.000 0.457 49 A N 1.497 124.391 122.820 0.123 0.000 2.354 49 A HA 0.389 4.710 4.320 0.002 0.000 0.269 49 A C 0.867 178.500 177.584 0.081 0.000 1.109 49 A CA -0.407 51.691 52.037 0.102 0.000 0.800 49 A CB 0.662 19.700 19.000 0.064 0.000 1.045 49 A HN 0.465 nan 8.150 nan 0.000 0.489 50 V N 1.277 121.239 119.914 0.081 0.000 3.085 50 V HA 0.082 4.203 4.120 0.002 0.000 0.245 50 V C 1.228 177.354 176.094 0.052 0.000 1.114 50 V CA 1.855 64.192 62.300 0.062 0.000 1.108 50 V CB -0.115 31.746 31.823 0.064 0.000 0.798 50 V HN 1.060 nan 8.190 nan 0.000 0.471 51 T N -3.701 110.888 114.554 0.058 0.000 2.901 51 T HA 0.440 4.791 4.350 0.002 0.000 0.293 51 T C 0.493 175.219 174.700 0.043 0.000 1.084 51 T CA -0.359 61.772 62.100 0.051 0.000 1.008 51 T CB 2.416 71.321 68.868 0.063 0.000 1.170 51 T HN -0.080 nan 8.240 nan 0.000 0.509 52 E N 0.240 120.459 120.200 0.033 0.000 2.209 52 E HA -0.034 4.317 4.350 0.002 0.000 0.196 52 E C 1.668 178.275 176.600 0.011 0.000 0.993 52 E CA 0.996 57.407 56.400 0.020 0.000 0.819 52 E CB -0.606 29.103 29.700 0.015 0.000 0.745 52 E HN 0.678 nan 8.360 nan 0.000 0.477 53 L N -1.091 120.145 121.223 0.021 0.000 2.265 53 L HA -0.085 4.256 4.340 0.002 0.000 0.215 53 L C 1.913 178.779 176.870 -0.007 0.000 1.117 53 L CA 1.225 56.067 54.840 0.004 0.000 0.782 53 L CB -0.270 41.805 42.059 0.027 0.000 0.914 53 L HN 0.267 nan 8.230 nan 0.000 0.441 54 G N -1.453 107.359 108.800 0.019 0.000 3.042 54 G HA2 -0.102 3.859 3.960 0.002 0.000 0.212 54 G HA3 -0.102 3.859 3.960 0.002 0.000 0.212 54 G C 1.551 176.434 174.900 -0.028 0.000 1.166 54 G CA -0.225 44.882 45.100 0.012 0.000 0.767 54 G HN 0.207 nan 8.290 nan 0.000 0.546 55 R N 0.909 121.396 120.500 -0.022 0.000 2.083 55 R HA -0.077 4.264 4.340 0.002 0.000 0.237 55 R C -0.288 175.969 176.300 -0.072 0.000 1.137 55 R CA 1.612 57.697 56.100 -0.025 0.000 0.951 55 R CB -0.695 29.598 30.300 -0.013 0.000 0.851 55 R HN 0.248 nan 8.270 nan 0.000 0.434 56 P HA -0.160 nan 4.420 nan 0.000 0.216 56 P C 0.267 177.424 177.300 -0.239 0.000 1.153 56 P CA 1.578 64.586 63.100 -0.154 0.000 0.858 56 P CB -0.065 31.529 31.700 -0.175 0.000 0.789 57 D N -0.763 119.421 120.400 -0.361 0.000 2.117 57 D HA -0.096 4.545 4.640 0.002 0.000 0.198 57 D C 1.989 177.908 176.300 -0.634 0.000 0.982 57 D CA 1.448 54.980 54.000 -0.781 0.000 0.828 57 D CB -0.693 39.532 40.800 -0.958 0.000 0.967 57 D HN 0.088 nan 8.370 nan 0.000 0.464 58 A N 1.447 124.138 122.820 -0.215 0.000 1.877 58 A HA -0.214 4.107 4.320 0.002 0.000 0.216 58 A C 2.126 179.734 177.584 0.040 0.000 1.186 58 A CA 1.475 53.535 52.037 0.038 0.000 0.620 58 A CB -0.600 18.473 19.000 0.121 0.000 0.822 58 A HN 0.159 nan 8.150 nan 0.000 0.443 59 E N -1.648 118.551 120.200 -0.001 0.000 2.058 59 E HA -0.231 4.120 4.350 0.002 0.000 0.194 59 E C 1.937 178.570 176.600 0.056 0.000 0.997 59 E CA 1.631 58.050 56.400 0.032 0.000 0.801 59 E CB -0.349 29.358 29.700 0.012 0.000 0.746 59 E HN 0.773 nan 8.360 nan 0.000 0.450 60 Y N 0.408 120.608 120.300 -0.168 0.000 2.089 60 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 60 Y C 1.859 177.743 175.900 -0.026 0.000 1.139 60 Y CA 1.511 59.514 58.100 -0.161 0.000 1.123 60 Y CB -0.494 37.771 38.460 -0.324 0.000 0.980 60 Y HN 0.114 nan 8.280 nan 0.000 0.493 61 W N 0.918 122.030 121.300 -0.313 0.000 2.358 61 W HA -0.167 4.493 4.660 0.001 0.000 0.303 61 W C 2.049 178.468 176.519 -0.166 0.000 1.208 61 W CA 1.263 58.336 57.345 -0.454 0.000 1.274 61 W CB -1.462 27.594 29.460 -0.675 0.000 1.138 61 W HN 0.205 nan 8.180 nan 0.000 0.515 62 N N 0.232 119.058 118.700 0.209 0.000 2.443 62 N HA -0.131 4.610 4.740 0.002 0.000 0.184 62 N C 1.734 177.314 175.510 0.117 0.000 1.037 62 N CA 1.619 54.800 53.050 0.218 0.000 0.896 62 N CB -0.599 38.020 38.487 0.221 0.000 0.959 62 N HN 0.140 nan 8.380 nan 0.000 0.442 63 S N -0.573 115.165 115.700 0.064 0.000 2.562 63 S HA 0.046 4.517 4.470 0.002 0.000 0.221 63 S C 0.550 175.162 174.600 0.019 0.000 0.975 63 S CA -0.009 58.218 58.200 0.044 0.000 0.918 63 S CB 0.009 63.240 63.200 0.051 0.000 0.772 63 S HN 0.210 nan 8.310 nan 0.000 0.531 64 Q N 1.263 121.062 119.800 -0.003 0.000 2.466 64 Q HA 0.347 4.688 4.340 0.002 0.000 0.242 64 Q C 0.547 176.549 176.000 0.003 0.000 1.046 64 Q CA -0.444 55.348 55.803 -0.019 0.000 0.841 64 Q CB 1.474 30.164 28.738 -0.080 0.000 1.193 64 Q HN 0.319 nan 8.270 nan 0.000 0.508 65 K N 2.426 122.833 120.400 0.013 0.000 2.144 65 K HA -0.264 4.057 4.320 0.002 0.000 0.209 65 K C 0.529 177.131 176.600 0.003 0.000 1.047 65 K CA 1.779 58.076 56.287 0.017 0.000 0.927 65 K CB 0.328 32.838 32.500 0.016 0.000 0.716 65 K HN 0.596 nan 8.250 nan 0.000 0.454 66 D N 0.511 120.904 120.400 -0.012 0.000 2.149 66 D HA -0.136 4.505 4.640 0.002 0.000 0.201 66 D C 1.910 178.181 176.300 -0.047 0.000 0.972 66 D CA 0.651 54.635 54.000 -0.026 0.000 0.835 66 D CB -0.064 40.719 40.800 -0.028 0.000 0.966 66 D HN 0.174 nan 8.370 nan 0.000 0.476 67 L N 1.153 122.343 121.223 -0.056 0.000 2.017 67 L HA -0.108 4.233 4.340 0.002 0.000 0.208 67 L C 2.114 178.935 176.870 -0.081 0.000 1.073 67 L CA 1.473 56.259 54.840 -0.089 0.000 0.745 67 L CB -0.821 41.173 42.059 -0.109 0.000 0.894 67 L HN -0.028 nan 8.230 nan 0.000 0.432 68 L N -0.637 120.577 121.223 -0.016 0.000 2.141 68 L HA -0.185 4.156 4.340 0.002 0.000 0.209 68 L C 2.562 179.410 176.870 -0.037 0.000 1.094 68 L CA 1.439 56.279 54.840 -0.000 0.000 0.763 68 L CB -0.513 41.602 42.059 0.094 0.000 0.908 68 L HN 0.460 nan 8.230 nan 0.000 0.437 69 E N -0.197 119.987 120.200 -0.028 0.000 2.031 69 E HA -0.273 4.078 4.350 0.002 0.000 0.193 69 E C 2.276 178.843 176.600 -0.054 0.000 0.994 69 E CA 1.115 57.501 56.400 -0.023 0.000 0.800 69 E CB 0.027 29.716 29.700 -0.018 0.000 0.752 69 E HN 0.302 nan 8.360 nan 0.000 0.447 70 Q N 0.480 120.228 119.800 -0.088 0.000 2.050 70 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 70 Q C 2.112 178.015 176.000 -0.161 0.000 0.980 70 Q CA 1.355 57.092 55.803 -0.112 0.000 0.840 70 Q CB -0.037 28.623 28.738 -0.129 0.000 0.898 70 Q HN 0.121 nan 8.270 nan 0.000 0.424 71 R N 0.422 120.756 120.500 -0.277 0.000 2.081 71 R HA -0.068 4.273 4.340 0.002 0.000 0.235 71 R C 2.296 178.436 176.300 -0.266 0.000 1.131 71 R CA 1.258 57.062 56.100 -0.493 0.000 0.960 71 R CB -0.662 28.935 30.300 -1.172 0.000 0.856 71 R HN 0.328 nan 8.270 nan 0.000 0.436 72 R N 0.035 120.484 120.500 -0.085 0.000 2.189 72 R HA 0.033 4.374 4.340 0.002 0.000 0.223 72 R C 1.653 177.999 176.300 0.078 0.000 1.092 72 R CA 1.163 57.339 56.100 0.126 0.000 0.989 72 R CB -0.023 30.353 30.300 0.126 0.000 0.876 72 R HN 0.147 nan 8.270 nan 0.000 0.457 73 A N 0.019 122.851 122.820 0.020 0.000 2.348 73 A HA 0.328 4.649 4.320 0.002 0.000 0.224 73 A C 1.871 179.478 177.584 0.037 0.000 1.227 73 A CA 0.406 52.459 52.037 0.028 0.000 0.885 73 A CB 0.187 19.191 19.000 0.008 0.000 0.933 73 A HN 0.272 nan 8.150 nan 0.000 0.506 74 A N -0.250 122.588 122.820 0.029 0.000 2.015 74 A HA 0.036 4.357 4.320 0.002 0.000 0.219 74 A C 1.964 179.647 177.584 0.165 0.000 1.163 74 A CA 1.518 53.596 52.037 0.069 0.000 0.646 74 A CB -0.648 18.342 19.000 -0.017 0.000 0.806 74 A HN 0.345 nan 8.150 nan 0.000 0.448 75 V N 0.396 120.390 119.914 0.135 0.000 2.453 75 V HA -0.267 3.854 4.120 0.002 0.000 0.252 75 V C 1.949 178.101 176.094 0.096 0.000 1.068 75 V CA 2.414 64.779 62.300 0.108 0.000 1.070 75 V CB -0.508 31.363 31.823 0.080 0.000 0.664 75 V HN 0.552 nan 8.190 nan 0.000 0.461 76 D N -0.780 119.679 120.400 0.098 0.000 2.431 76 D HA -0.028 4.613 4.640 0.002 0.000 0.235 76 D C 2.300 178.672 176.300 0.121 0.000 0.980 76 D CA 1.603 55.661 54.000 0.096 0.000 0.912 76 D CB 0.024 40.865 40.800 0.069 0.000 1.056 76 D HN 0.604 nan 8.370 nan 0.000 0.494 77 T N -1.795 112.824 114.554 0.107 0.000 3.067 77 T HA -0.080 4.271 4.350 0.002 0.000 0.261 77 T C 1.644 176.444 174.700 0.166 0.000 1.110 77 T CA 0.542 62.695 62.100 0.089 0.000 1.113 77 T CB 0.037 68.923 68.868 0.031 0.000 0.917 77 T HN 0.080 nan 8.240 nan 0.000 0.499 78 Y N 0.048 120.380 120.300 0.053 0.000 2.808 78 Y HA 0.305 4.856 4.550 0.002 0.000 0.244 78 Y C 2.423 178.418 175.900 0.159 0.000 1.033 78 Y CA -0.675 57.466 58.100 0.068 0.000 1.415 78 Y CB -0.286 38.167 38.460 -0.012 0.000 1.420 78 Y HN 0.194 nan 8.280 nan 0.000 0.484 79 c N 1.988 120.598 118.600 0.017 0.000 2.504 79 c HA -0.140 4.431 4.570 0.002 0.000 0.285 79 c C 2.634 176.867 174.090 0.240 0.000 1.225 79 c CA 1.662 57.980 56.329 -0.019 0.000 1.755 79 c CB -1.287 41.174 42.510 -0.082 0.000 2.065 79 c HN 0.528 nan 8.230 nan 0.000 0.452 80 R N -0.311 120.327 120.500 0.229 0.000 2.139 80 R HA -0.201 4.140 4.340 0.002 0.000 0.243 80 R C 2.047 178.468 176.300 0.201 0.000 1.145 80 R CA 1.997 58.248 56.100 0.251 0.000 0.976 80 R CB -0.645 29.740 30.300 0.143 0.000 0.866 80 R HN 0.743 nan 8.270 nan 0.000 0.449 81 H N 0.952 120.083 119.070 0.102 0.000 2.326 81 H HA -0.009 4.548 4.556 0.002 0.000 0.301 81 H C 1.694 177.050 175.328 0.047 0.000 1.081 81 H CA 1.709 57.797 56.048 0.067 0.000 1.334 81 H CB 0.015 29.810 29.762 0.055 0.000 1.385 81 H HN 0.090 nan 8.280 nan 0.000 0.504 82 N N -0.385 118.306 118.700 -0.015 0.000 2.331 82 N HA -0.166 4.575 4.740 0.002 0.000 0.180 82 N C 1.577 177.011 175.510 -0.126 0.000 1.019 82 N CA 0.961 53.953 53.050 -0.097 0.000 0.881 82 N CB -0.513 37.919 38.487 -0.092 0.000 0.972 82 N HN 0.461 nan 8.380 nan 0.000 0.435 83 Y N 1.507 121.695 120.300 -0.187 0.000 2.145 83 Y HA -0.096 4.455 4.550 0.002 0.000 0.286 83 Y C 2.379 178.080 175.900 -0.332 0.000 1.145 83 Y CA 1.926 59.799 58.100 -0.379 0.000 1.148 83 Y CB -0.660 37.488 38.460 -0.520 0.000 0.981 83 Y HN 0.024 nan 8.280 nan 0.000 0.507 84 G N -0.837 107.947 108.800 -0.025 0.000 2.432 84 G HA2 -0.204 3.757 3.960 0.002 0.000 0.219 84 G HA3 -0.204 3.757 3.960 0.002 0.000 0.219 84 G C 1.647 176.404 174.900 -0.238 0.000 1.135 84 G CA 1.185 46.222 45.100 -0.104 0.000 0.767 84 G HN 0.377 nan 8.290 nan 0.000 0.550 85 V N 0.908 120.644 119.914 -0.297 0.000 2.358 85 V HA 0.015 4.136 4.120 0.002 0.000 0.246 85 V C 2.743 178.646 176.094 -0.318 0.000 1.047 85 V CA 1.992 64.143 62.300 -0.248 0.000 1.035 85 V CB -0.450 31.254 31.823 -0.199 0.000 0.658 85 V HN 0.441 nan 8.190 nan 0.000 0.452 86 G N -1.591 106.877 108.800 -0.554 0.000 3.126 86 G HA2 0.024 3.985 3.960 0.002 0.000 0.224 86 G HA3 0.024 3.985 3.960 0.002 0.000 0.224 86 G C 1.178 175.384 174.900 -1.156 0.000 1.142 86 G CA 0.236 44.596 45.100 -1.234 0.000 0.759 86 G HN 0.481 nan 8.290 nan 0.000 0.550 87 E N 1.408 121.165 120.200 -0.737 0.000 2.065 87 E HA -0.270 4.081 4.350 0.002 0.000 0.201 87 E C 2.741 179.075 176.600 -0.444 0.000 1.016 87 E CA 1.838 57.877 56.400 -0.601 0.000 0.818 87 E CB -0.015 29.437 29.700 -0.413 0.000 0.749 87 E HN 0.507 nan 8.360 nan 0.000 0.453 88 S N 0.057 115.545 115.700 -0.352 0.000 2.383 88 S HA -0.195 4.276 4.470 0.002 0.000 0.229 88 S C 1.696 176.231 174.600 -0.108 0.000 1.030 88 S CA 1.471 59.572 58.200 -0.166 0.000 1.002 88 S CB -0.628 62.546 63.200 -0.044 0.000 0.829 88 S HN 0.480 nan 8.310 nan 0.000 0.467 89 F N 1.454 121.304 119.950 -0.168 0.000 2.678 89 F HA 0.465 4.993 4.527 0.002 0.000 0.305 89 F C 1.601 177.258 175.800 -0.239 0.000 1.090 89 F CA 0.065 57.937 58.000 -0.213 0.000 1.272 89 F CB -0.502 38.334 39.000 -0.273 0.000 1.060 89 F HN 0.339 nan 8.300 nan 0.000 0.576 90 T N -2.818 111.524 114.554 -0.352 0.000 3.478 90 T HA 0.114 4.465 4.350 0.002 0.000 0.223 90 T C 1.589 176.294 174.700 0.007 0.000 0.958 90 T CA 0.861 62.894 62.100 -0.112 0.000 1.324 90 T CB -0.866 67.875 68.868 -0.212 0.000 1.262 90 T HN -0.058 nan 8.240 nan 0.000 0.379 91 V N 2.253 122.057 119.914 -0.183 0.000 2.660 91 V HA -0.115 4.006 4.120 0.002 0.000 0.257 91 V C 2.253 178.332 176.094 -0.024 0.000 1.088 91 V CA 1.973 64.197 62.300 -0.126 0.000 1.106 91 V CB -0.979 30.655 31.823 -0.315 0.000 0.686 91 V HN 0.581 nan 8.190 nan 0.000 0.481 92 Q N -1.218 118.558 119.800 -0.039 0.000 2.194 92 Q HA 0.187 4.528 4.340 0.002 0.000 0.214 92 Q C 0.985 177.031 176.000 0.077 0.000 0.838 92 Q CA -0.279 55.530 55.803 0.010 0.000 0.972 92 Q CB 0.497 29.214 28.738 -0.036 0.000 1.131 92 Q HN 0.526 nan 8.270 nan 0.000 0.498 93 R N 1.582 122.165 120.500 0.138 0.000 2.570 93 R HA 0.102 4.443 4.340 0.002 0.000 0.277 93 R C -0.745 175.744 176.300 0.316 0.000 1.039 93 R CA 0.420 56.625 56.100 0.175 0.000 1.065 93 R CB 0.507 30.861 30.300 0.091 0.000 0.964 93 R HN -0.096 nan 8.270 nan 0.000 0.428 94 R N 3.811 124.460 120.500 0.248 0.000 2.512 94 R HA 0.313 4.654 4.340 0.002 0.000 0.291 94 R C -1.644 174.809 176.300 0.256 0.000 1.097 94 R CA -0.738 55.534 56.100 0.288 0.000 0.940 94 R CB 2.051 32.463 30.300 0.187 0.000 1.198 94 R HN 0.372 nan 8.270 nan 0.000 0.429 95 V N 2.550 122.662 119.914 0.331 0.000 2.531 95 V HA 0.326 4.447 4.120 0.002 0.000 0.301 95 V C 0.293 176.516 176.094 0.215 0.000 1.034 95 V CA -1.018 61.423 62.300 0.234 0.000 0.865 95 V CB 2.329 34.289 31.823 0.229 0.000 0.995 95 V HN 0.568 nan 8.190 nan 0.000 0.424 96 E N 4.930 125.214 120.200 0.141 0.000 2.383 96 E HA 0.261 4.612 4.350 0.002 0.000 0.264 96 E C -2.474 174.162 176.600 0.061 0.000 1.050 96 E CA -1.483 54.966 56.400 0.082 0.000 0.896 96 E CB 0.549 30.292 29.700 0.070 0.000 0.982 96 E HN 0.454 nan 8.360 nan 0.000 0.424 97 P HA 0.065 nan 4.420 nan 0.000 0.279 97 P C -0.963 176.367 177.300 0.050 0.000 1.239 97 P CA -0.203 62.926 63.100 0.049 0.000 0.789 97 P CB 0.566 32.172 31.700 -0.156 0.000 0.933 98 K N 2.658 123.111 120.400 0.090 0.000 2.211 98 K HA 0.401 4.722 4.320 0.002 0.000 0.275 98 K C -1.203 175.434 176.600 0.061 0.000 1.024 98 K CA -0.578 55.749 56.287 0.067 0.000 0.887 98 K CB 0.519 33.063 32.500 0.074 0.000 1.084 98 K HN 0.181 nan 8.250 nan 0.000 0.463 99 V N 3.568 123.505 119.914 0.037 0.000 2.495 99 V HA 0.423 4.544 4.120 0.002 0.000 0.298 99 V C -0.257 175.870 176.094 0.054 0.000 1.031 99 V CA -0.713 61.601 62.300 0.023 0.000 0.871 99 V CB 1.532 33.340 31.823 -0.026 0.000 0.988 99 V HN 1.008 nan 8.190 nan 0.000 0.432 100 T N 1.356 115.958 114.554 0.080 0.000 2.933 100 T HA 0.796 5.147 4.350 0.002 0.000 0.305 100 T C -1.144 173.643 174.700 0.146 0.000 1.092 100 T CA -0.689 61.495 62.100 0.140 0.000 1.008 100 T CB 1.835 70.818 68.868 0.192 0.000 1.102 100 T HN 0.314 nan 8.240 nan 0.000 0.469 101 V N 3.790 123.811 119.914 0.179 0.000 2.604 101 V HA 0.825 4.946 4.120 0.002 0.000 0.305 101 V C -1.143 175.047 176.094 0.159 0.000 1.043 101 V CA -0.853 61.515 62.300 0.114 0.000 0.888 101 V CB 1.117 33.050 31.823 0.183 0.000 0.995 101 V HN 1.080 nan 8.190 nan 0.000 0.429 102 Y N 3.410 123.663 120.300 -0.078 0.000 2.624 102 Y HA 0.814 5.365 4.550 0.002 0.000 0.334 102 Y C -3.286 172.424 175.900 -0.317 0.000 1.155 102 Y CA -3.080 54.923 58.100 -0.162 0.000 1.046 102 Y CB 1.372 39.816 38.460 -0.027 0.000 1.316 102 Y HN 0.400 nan 8.280 nan 0.000 0.457 103 P HA 0.543 nan 4.420 nan 0.000 0.274 103 P C -0.646 176.627 177.300 -0.046 0.000 1.237 103 P CA 0.064 63.003 63.100 -0.269 0.000 0.793 103 P CB 1.601 33.208 31.700 -0.156 0.000 0.977 115 L N 4.037 124.917 121.223 -0.571 0.000 2.325 115 L HA 0.742 5.083 4.340 0.002 0.000 0.281 115 L C -0.938 175.668 176.870 -0.440 0.000 1.004 115 L CA -0.865 53.552 54.840 -0.704 0.000 0.823 115 L CB 1.984 43.379 42.059 -1.107 0.000 1.236 115 L HN 0.333 nan 8.230 nan 0.000 0.415 116 V N 2.969 122.634 119.914 -0.416 0.000 2.398 116 V HA 0.240 4.361 4.120 0.002 0.000 0.286 116 V C -0.188 175.790 176.094 -0.193 0.000 1.026 116 V CA -0.607 61.482 62.300 -0.351 0.000 0.868 116 V CB 1.778 33.123 31.823 -0.796 0.000 0.982 116 V HN 0.835 nan 8.190 nan 0.000 0.443 117 c N 5.112 123.756 118.600 0.074 0.000 2.239 117 c HA 0.606 5.177 4.570 0.002 0.000 0.323 117 c C 0.714 174.764 174.090 -0.067 0.000 1.205 117 c CA -0.355 55.935 56.329 -0.065 0.000 1.584 117 c CB -0.048 42.256 42.510 -0.343 0.000 2.201 117 c HN 0.933 nan 8.230 nan 0.000 0.475 118 S N 4.872 120.559 115.700 -0.022 0.000 2.422 118 S HA 0.628 5.099 4.470 0.002 0.000 0.298 118 S C -0.612 174.031 174.600 0.071 0.000 1.118 118 S CA -0.385 57.858 58.200 0.072 0.000 1.083 118 S CB 0.493 63.812 63.200 0.198 0.000 0.971 118 S HN 0.704 nan 8.310 nan 0.000 0.478 119 V N 5.873 125.845 119.914 0.097 0.000 2.326 119 V HA 0.609 4.730 4.120 0.002 0.000 0.281 119 V C 0.097 176.391 176.094 0.334 0.000 1.015 119 V CA -0.510 61.868 62.300 0.131 0.000 0.823 119 V CB 0.838 32.660 31.823 -0.002 0.000 1.009 119 V HN 0.965 nan 8.190 nan 0.000 0.436 120 S N 2.613 118.483 115.700 0.282 0.000 2.667 120 S HA 0.825 5.296 4.470 0.002 0.000 0.292 120 S C 0.652 175.360 174.600 0.179 0.000 1.126 120 S CA 0.001 58.331 58.200 0.217 0.000 0.881 120 S CB 1.944 65.211 63.200 0.113 0.000 1.132 120 S HN 2.142 nan 8.310 nan 0.000 0.492 121 G N 0.563 109.376 108.800 0.020 0.000 2.198 121 G HA2 -0.201 3.760 3.960 0.002 0.000 0.260 121 G HA3 -0.201 3.760 3.960 0.002 0.000 0.260 121 G C -0.234 174.716 174.900 0.084 0.000 1.025 121 G CA 0.680 45.794 45.100 0.024 0.000 0.769 121 G HN 1.561 nan 8.290 nan 0.000 0.507 122 F N -1.649 118.356 119.950 0.091 0.000 2.440 122 F HA 0.886 5.414 4.527 0.002 0.000 0.328 122 F C -0.253 175.732 175.800 0.310 0.000 1.070 122 F CA -2.534 55.488 58.000 0.037 0.000 1.011 122 F CB 1.295 40.106 39.000 -0.315 0.000 1.226 122 F HN 0.130 nan 8.300 nan 0.000 0.491 123 Y N 2.398 122.959 120.300 0.436 0.000 2.480 123 Y HA 0.417 4.968 4.550 0.002 0.000 0.329 123 Y C -2.769 173.450 175.900 0.531 0.000 1.127 123 Y CA -2.106 56.298 58.100 0.508 0.000 1.037 123 Y CB 2.321 41.016 38.460 0.391 0.000 1.320 123 Y HN 0.526 nan 8.280 nan 0.000 0.446 124 P HA 0.157 nan 4.420 nan 0.000 0.302 124 P C 0.336 177.411 177.300 -0.375 0.000 1.301 124 P CA 0.601 63.217 63.100 -0.807 0.000 0.745 124 P CB 0.849 32.214 31.700 -0.558 0.000 1.331 125 G N -0.862 107.430 108.800 -0.846 0.000 2.551 125 G HA2 -0.072 3.890 3.960 0.002 0.000 0.216 125 G HA3 -0.072 3.890 3.960 0.002 0.000 0.216 125 G C 0.661 175.332 174.900 -0.381 0.000 1.137 125 G CA 0.396 44.803 45.100 -1.154 0.000 0.798 125 G HN 0.667 nan 8.290 nan 0.000 0.536 126 S N -0.006 115.537 115.700 -0.261 0.000 2.465 126 S HA 0.569 5.040 4.470 0.002 0.000 0.280 126 S C -0.363 174.163 174.600 -0.123 0.000 1.232 126 S CA -0.573 57.526 58.200 -0.169 0.000 1.066 126 S CB 0.988 64.092 63.200 -0.160 0.000 0.929 126 S HN 0.266 nan 8.310 nan 0.000 0.494 127 I N 1.574 122.075 120.570 -0.116 0.000 2.994 127 I HA 0.528 4.699 4.170 0.002 0.000 0.306 127 I C -1.377 174.660 176.117 -0.134 0.000 1.195 127 I CA -0.772 60.438 61.300 -0.150 0.000 1.001 127 I CB 2.319 40.080 38.000 -0.399 0.000 1.244 127 I HN 0.718 nan 8.210 nan 0.000 0.437 128 E N 4.583 124.706 120.200 -0.128 0.000 2.218 128 E HA 0.523 4.874 4.350 0.002 0.000 0.263 128 E C -1.643 174.892 176.600 -0.108 0.000 0.879 128 E CA -0.613 55.731 56.400 -0.093 0.000 0.762 128 E CB 2.575 32.239 29.700 -0.061 0.000 1.166 128 E HN 0.289 nan 8.360 nan 0.000 0.415 129 V N 4.044 123.895 119.914 -0.107 0.000 2.487 129 V HA 0.539 4.660 4.120 0.002 0.000 0.298 129 V C -0.219 175.807 176.094 -0.112 0.000 1.028 129 V CA -0.736 61.478 62.300 -0.143 0.000 0.860 129 V CB 1.579 33.296 31.823 -0.176 0.000 0.991 129 V HN 0.603 nan 8.190 nan 0.000 0.427 130 R N 2.597 123.036 120.500 -0.103 0.000 2.795 130 R HA 0.570 4.911 4.340 0.002 0.000 0.275 130 R C -1.789 174.488 176.300 -0.039 0.000 0.981 130 R CA -0.677 55.404 56.100 -0.032 0.000 0.917 130 R CB 2.517 32.865 30.300 0.079 0.000 1.202 130 R HN 0.619 nan 8.270 nan 0.000 0.469 131 W N 1.325 122.604 121.300 -0.035 0.000 2.573 131 W HA 0.499 5.160 4.660 0.002 0.000 0.326 131 W C -0.890 175.568 176.519 -0.102 0.000 1.049 131 W CA -0.424 56.952 57.345 0.052 0.000 1.220 131 W CB 1.356 30.814 29.460 -0.003 0.000 1.373 131 W HN 0.317 nan 8.180 nan 0.000 0.507 132 F N 1.955 122.183 119.950 0.463 0.000 2.577 132 F HA 0.551 5.079 4.527 0.002 0.000 0.318 132 F C -0.124 175.846 175.800 0.283 0.000 1.065 132 F CA -1.450 56.718 58.000 0.279 0.000 0.929 132 F CB 2.147 41.247 39.000 0.167 0.000 1.237 132 F HN 0.105 nan 8.300 nan 0.000 0.468 133 R N 2.295 122.975 120.500 0.301 0.000 2.435 133 R HA 0.347 4.688 4.340 0.002 0.000 0.308 133 R C -0.766 175.556 176.300 0.036 0.000 0.975 133 R CA -0.409 55.729 56.100 0.064 0.000 0.867 133 R CB 0.420 30.732 30.300 0.020 0.000 1.171 133 R HN 0.789 nan 8.270 nan 0.000 0.470 134 N N 3.225 121.914 118.700 -0.018 0.000 2.725 134 N HA -0.207 4.534 4.740 0.002 0.000 0.251 134 N C 0.593 176.139 175.510 0.061 0.000 1.031 134 N CA 1.614 54.662 53.050 -0.002 0.000 0.720 134 N CB -1.024 37.443 38.487 -0.033 0.000 0.930 134 N HN 1.119 nan 8.380 nan 0.000 0.543 135 G N -1.195 107.675 108.800 0.117 0.000 2.212 135 G HA2 -0.344 3.617 3.960 0.002 0.000 0.266 135 G HA3 -0.344 3.617 3.960 0.002 0.000 0.266 135 G C -0.130 174.941 174.900 0.285 0.000 0.978 135 G CA 0.656 45.843 45.100 0.144 0.000 0.632 135 G HN 0.526 nan 8.290 nan 0.000 0.537 136 Q N 0.576 120.531 119.800 0.258 0.000 2.271 136 Q HA 0.397 4.738 4.340 0.002 0.000 0.258 136 Q C -0.091 175.980 176.000 0.118 0.000 0.936 136 Q CA -0.539 55.384 55.803 0.200 0.000 0.909 136 Q CB 1.869 30.659 28.738 0.088 0.000 1.253 136 Q HN 0.565 nan 8.270 nan 0.000 0.440 137 E N 2.505 122.637 120.200 -0.114 0.000 2.366 137 E HA -0.040 4.311 4.350 0.002 0.000 0.266 137 E C -0.652 175.777 176.600 -0.284 0.000 1.015 137 E CA -0.003 56.002 56.400 -0.658 0.000 0.906 137 E CB 0.618 29.910 29.700 -0.681 0.000 0.979 137 E HN 0.271 nan 8.360 nan 0.000 0.443 138 E N 4.598 124.665 120.200 -0.221 0.000 2.014 138 E HA 0.085 4.436 4.350 0.002 0.000 0.275 138 E C -0.046 176.512 176.600 -0.070 0.000 0.997 138 E CA -0.218 56.140 56.400 -0.069 0.000 0.804 138 E CB 1.221 30.930 29.700 0.015 0.000 1.090 138 E HN 0.385 nan 8.360 nan 0.000 0.401 139 K N 0.530 120.889 120.400 -0.069 0.000 2.358 139 K HA 0.229 4.550 4.320 0.002 0.000 0.197 139 K C 0.100 176.682 176.600 -0.030 0.000 1.025 139 K CA -0.101 56.156 56.287 -0.050 0.000 1.104 139 K CB 1.021 33.487 32.500 -0.056 0.000 0.855 139 K HN 0.326 nan 8.250 nan 0.000 0.531 140 A N -0.237 122.564 122.820 -0.031 0.000 2.330 140 A HA 0.587 4.908 4.320 0.002 0.000 0.327 140 A C 0.568 178.127 177.584 -0.041 0.000 1.155 140 A CA 0.098 52.118 52.037 -0.030 0.000 0.803 140 A CB 0.872 19.856 19.000 -0.026 0.000 1.208 140 A HN 0.280 nan 8.150 nan 0.000 0.477 141 G N 0.802 109.577 108.800 -0.042 0.000 2.171 141 G HA2 -0.057 3.904 3.960 0.002 0.000 0.238 141 G HA3 -0.057 3.904 3.960 0.002 0.000 0.238 141 G C -0.079 174.773 174.900 -0.081 0.000 1.039 141 G CA 0.156 45.218 45.100 -0.063 0.000 0.759 141 G HN 1.327 nan 8.290 nan 0.000 0.501 142 V N -0.485 119.405 119.914 -0.040 0.000 2.630 142 V HA 0.820 4.941 4.120 0.002 0.000 0.305 142 V C 0.362 176.458 176.094 0.004 0.000 1.046 142 V CA -0.746 61.550 62.300 -0.006 0.000 0.934 142 V CB 2.121 33.986 31.823 0.069 0.000 1.003 142 V HN 0.450 nan 8.190 nan 0.000 0.451 143 V N 2.281 122.207 119.914 0.020 0.000 2.808 143 V HA 0.617 4.738 4.120 0.002 0.000 0.308 143 V C -0.500 175.617 176.094 0.038 0.000 1.099 143 V CA -0.365 61.944 62.300 0.015 0.000 0.920 143 V CB 2.113 33.929 31.823 -0.010 0.000 1.014 143 V HN 0.856 nan 8.190 nan 0.000 0.425 144 S N 1.558 117.279 115.700 0.034 0.000 2.536 144 S HA 0.440 4.911 4.470 0.002 0.000 0.287 144 S C 0.498 175.119 174.600 0.035 0.000 1.101 144 S CA 0.094 58.319 58.200 0.041 0.000 0.950 144 S CB 2.043 65.268 63.200 0.041 0.000 1.056 144 S HN 0.911 nan 8.310 nan 0.000 0.481 145 T N 3.245 117.824 114.554 0.041 0.000 3.219 145 T HA 0.433 4.784 4.350 0.002 0.000 0.249 145 T C 0.835 175.563 174.700 0.047 0.000 1.099 145 T CA 1.148 63.272 62.100 0.039 0.000 0.988 145 T CB -1.388 67.505 68.868 0.042 0.000 0.999 145 T HN 1.572 nan 8.240 nan 0.000 0.550 146 G N 1.090 109.920 108.800 0.051 0.000 2.829 146 G HA2 -0.144 3.817 3.960 0.002 0.000 0.628 146 G HA3 -0.144 3.817 3.960 0.002 0.000 0.628 146 G C -0.702 174.251 174.900 0.088 0.000 1.412 146 G CA -0.448 44.687 45.100 0.058 0.000 0.864 146 G HN 0.582 nan 8.290 nan 0.000 0.544 147 L N 0.280 121.562 121.223 0.098 0.000 2.410 147 L HA 0.651 4.992 4.340 0.002 0.000 0.273 147 L C 0.504 177.479 176.870 0.174 0.000 1.144 147 L CA -0.037 54.896 54.840 0.155 0.000 0.863 147 L CB 0.298 42.421 42.059 0.106 0.000 1.140 147 L HN 0.449 nan 8.230 nan 0.000 0.463 148 I N 5.010 125.694 120.570 0.189 0.000 2.362 148 I HA 0.286 4.457 4.170 0.002 0.000 0.289 148 I C -0.177 175.991 176.117 0.085 0.000 0.994 148 I CA -0.493 60.877 61.300 0.116 0.000 1.158 148 I CB 1.515 39.551 38.000 0.059 0.000 1.315 148 I HN 0.607 nan 8.210 nan 0.000 0.451 149 Q N 5.234 125.025 119.800 -0.014 0.000 2.314 149 Q HA 0.227 4.568 4.340 0.002 0.000 0.257 149 Q C 0.276 176.110 176.000 -0.278 0.000 0.975 149 Q CA -0.038 55.564 55.803 -0.335 0.000 0.933 149 Q CB 0.673 29.230 28.738 -0.301 0.000 1.195 149 Q HN 0.618 nan 8.270 nan 0.000 0.426 150 N N 2.770 121.272 118.700 -0.330 0.000 2.494 150 N HA 0.025 4.766 4.740 0.002 0.000 0.182 150 N C 0.658 176.058 175.510 -0.184 0.000 1.076 150 N CA 0.367 53.297 53.050 -0.201 0.000 0.908 150 N CB 0.225 38.613 38.487 -0.166 0.000 0.967 150 N HN 0.926 nan 8.380 nan 0.000 0.449 151 G N 2.002 110.646 108.800 -0.260 0.000 2.148 151 G HA2 -0.245 3.716 3.960 0.002 0.000 0.254 151 G HA3 -0.245 3.716 3.960 0.002 0.000 0.254 151 G C -0.008 174.805 174.900 -0.145 0.000 0.981 151 G CA 0.647 45.621 45.100 -0.209 0.000 0.670 151 G HN 0.600 nan 8.290 nan 0.000 0.528 152 D N -2.121 118.204 120.400 -0.125 0.000 2.740 152 D HA 0.247 4.888 4.640 0.002 0.000 0.301 152 D C 0.539 176.936 176.300 0.161 0.000 1.408 152 D CA -0.917 53.107 54.000 0.040 0.000 0.808 152 D CB -0.920 39.888 40.800 0.014 0.000 1.128 152 D HN 0.659 nan 8.370 nan 0.000 0.465 153 W N 0.678 121.865 121.300 -0.187 0.000 4.301 153 W HA -0.205 4.456 4.660 0.002 0.000 0.360 153 W C -0.098 176.351 176.519 -0.115 0.000 1.371 153 W CA 0.963 58.176 57.345 -0.219 0.000 0.781 153 W CB -2.603 26.672 29.460 -0.307 0.000 2.488 153 W HN 0.374 nan 8.180 nan 0.000 1.350 154 T N -3.260 111.265 114.554 -0.048 0.000 2.889 154 T HA 0.796 5.147 4.350 0.002 0.000 0.315 154 T C -0.635 173.860 174.700 -0.342 0.000 1.291 154 T CA -1.023 61.066 62.100 -0.018 0.000 1.028 154 T CB 2.131 70.984 68.868 -0.027 0.000 1.235 154 T HN -0.042 nan 8.240 nan 0.000 0.491 155 F N 0.723 120.391 119.950 -0.470 0.000 2.661 155 F HA 0.826 5.354 4.527 0.002 0.000 0.347 155 F C 0.210 175.499 175.800 -0.852 0.000 1.086 155 F CA -0.697 56.897 58.000 -0.677 0.000 1.016 155 F CB 2.106 40.582 39.000 -0.873 0.000 1.368 155 F HN 0.977 nan 8.300 nan 0.000 0.505 156 Q N -0.456 119.191 119.800 -0.255 0.000 2.522 156 Q HA 0.673 5.014 4.340 0.002 0.000 0.285 156 Q C -1.758 174.361 176.000 0.198 0.000 0.982 156 Q CA -0.902 54.895 55.803 -0.009 0.000 0.805 156 Q CB 2.564 31.309 28.738 0.013 0.000 1.457 156 Q HN 0.679 nan 8.270 nan 0.000 0.394 157 T N 0.628 115.346 114.554 0.273 0.000 2.840 157 T HA 0.598 4.949 4.350 0.002 0.000 0.317 157 T C -2.219 172.562 174.700 0.136 0.000 1.401 157 T CA -0.466 61.755 62.100 0.201 0.000 1.028 157 T CB 1.589 70.594 68.868 0.229 0.000 1.317 157 T HN 0.481 nan 8.240 nan 0.000 0.495 158 L N 3.333 124.612 121.223 0.093 0.000 2.376 158 L HA 0.691 5.032 4.340 0.002 0.000 0.275 158 L C -0.778 176.127 176.870 0.058 0.000 0.987 158 L CA -0.526 54.353 54.840 0.065 0.000 0.828 158 L CB 1.940 44.036 42.059 0.062 0.000 1.249 158 L HN 0.518 nan 8.230 nan 0.000 0.409 159 V N 4.737 124.689 119.914 0.064 0.000 2.350 159 V HA 0.507 4.628 4.120 0.002 0.000 0.285 159 V C 0.145 176.408 176.094 0.281 0.000 1.014 159 V CA -0.471 61.907 62.300 0.129 0.000 0.831 159 V CB 1.319 33.188 31.823 0.075 0.000 1.000 159 V HN 0.697 nan 8.190 nan 0.000 0.433 160 M N 5.098 124.793 119.600 0.159 0.000 2.423 160 M HA 0.602 5.083 4.480 0.002 0.000 0.335 160 M C -0.865 175.368 176.300 -0.111 0.000 1.177 160 M CA -0.632 54.688 55.300 0.033 0.000 1.038 160 M CB 1.949 34.511 32.600 -0.064 0.000 1.641 160 M HN 0.526 nan 8.290 nan 0.000 0.455 161 L N 2.279 123.226 121.223 -0.459 0.000 2.325 161 L HA 0.445 4.786 4.340 0.002 0.000 0.281 161 L C -0.980 175.594 176.870 -0.494 0.000 1.004 161 L CA -0.165 54.280 54.840 -0.659 0.000 0.823 161 L CB 1.546 42.753 42.059 -1.420 0.000 1.236 161 L HN 0.573 nan 8.230 nan 0.000 0.415 162 E N 3.219 123.232 120.200 -0.313 0.000 2.104 162 E HA 0.491 4.842 4.350 0.002 0.000 0.278 162 E C -0.680 175.778 176.600 -0.237 0.000 1.127 162 E CA 0.235 56.493 56.400 -0.237 0.000 0.897 162 E CB 0.517 30.130 29.700 -0.146 0.000 1.043 162 E HN 0.696 nan 8.360 nan 0.000 0.410 163 T N -1.449 112.943 114.554 -0.270 0.000 2.942 163 T HA 0.365 4.716 4.350 0.002 0.000 0.327 163 T C -0.837 173.761 174.700 -0.170 0.000 1.360 163 T CA -0.943 61.030 62.100 -0.212 0.000 1.055 163 T CB 0.918 69.586 68.868 -0.333 0.000 1.261 163 T HN 0.032 nan 8.240 nan 0.000 0.485 164 V N 3.291 123.172 119.914 -0.055 0.000 2.304 164 V HA 0.378 4.499 4.120 0.002 0.000 0.269 164 V C -2.235 173.901 176.094 0.070 0.000 1.036 164 V CA -1.732 60.561 62.300 -0.011 0.000 0.840 164 V CB 0.614 32.445 31.823 0.012 0.000 1.036 164 V HN 0.783 nan 8.190 nan 0.000 0.466 165 P HA 0.115 nan 4.420 nan 0.000 0.260 165 P C -0.262 177.204 177.300 0.277 0.000 1.172 165 P CA 0.539 63.830 63.100 0.317 0.000 0.760 165 P CB 0.374 32.355 31.700 0.467 0.000 0.773 166 R N 1.650 122.326 120.500 0.293 0.000 2.854 166 R HA 0.552 4.893 4.340 0.002 0.000 0.271 166 R C -0.130 176.228 176.300 0.097 0.000 0.994 166 R CA -0.909 55.282 56.100 0.152 0.000 0.945 166 R CB 1.507 31.873 30.300 0.110 0.000 1.194 166 R HN 0.312 nan 8.270 nan 0.000 0.476 167 S N 0.022 115.747 115.700 0.041 0.000 2.593 167 S HA 0.304 4.775 4.470 0.002 0.000 0.269 167 S C 1.155 175.745 174.600 -0.017 0.000 1.334 167 S CA 0.658 58.856 58.200 -0.003 0.000 1.015 167 S CB 1.070 64.264 63.200 -0.009 0.000 0.912 167 S HN 0.939 nan 8.310 nan 0.000 0.541 168 G N 0.940 109.717 108.800 -0.038 0.000 2.196 168 G HA2 -0.252 3.709 3.960 0.002 0.000 0.268 168 G HA3 -0.252 3.709 3.960 0.002 0.000 0.268 168 G C -0.120 174.745 174.900 -0.058 0.000 0.975 168 G CA 0.391 45.466 45.100 -0.042 0.000 0.648 168 G HN 0.671 nan 8.290 nan 0.000 0.538 169 E N -0.300 119.858 120.200 -0.069 0.000 2.249 169 E HA 0.518 4.869 4.350 0.002 0.000 0.280 169 E C -0.422 176.071 176.600 -0.179 0.000 1.016 169 E CA -0.617 55.693 56.400 -0.149 0.000 0.830 169 E CB 2.135 31.725 29.700 -0.183 0.000 1.081 169 E HN 0.068 nan 8.360 nan 0.000 0.395 170 V N 4.199 123.975 119.914 -0.230 0.000 2.417 170 V HA 0.262 4.383 4.120 0.002 0.000 0.291 170 V C -1.173 174.824 176.094 -0.161 0.000 1.024 170 V CA -0.627 61.608 62.300 -0.109 0.000 0.861 170 V CB 0.566 32.371 31.823 -0.029 0.000 0.985 170 V HN 0.547 nan 8.190 nan 0.000 0.436 171 Y N 2.137 122.602 120.300 0.275 0.000 2.364 171 Y HA 0.683 5.234 4.550 0.002 0.000 0.340 171 Y C 0.530 176.703 175.900 0.455 0.000 0.975 171 Y CA -0.610 57.716 58.100 0.377 0.000 1.089 171 Y CB 2.415 41.104 38.460 0.382 0.000 1.192 171 Y HN 0.547 nan 8.280 nan 0.000 0.454 172 T N 2.202 117.155 114.554 0.665 0.000 2.921 172 T HA 0.259 4.610 4.350 0.002 0.000 0.297 172 T C -1.311 173.558 174.700 0.282 0.000 1.013 172 T CA -0.570 61.773 62.100 0.405 0.000 0.990 172 T CB 1.105 70.082 68.868 0.182 0.000 1.023 172 T HN 0.731 nan 8.240 nan 0.000 0.447 173 c N 4.052 122.581 118.600 -0.117 0.000 2.285 173 c HA 0.589 5.160 4.570 0.002 0.000 0.335 173 c C 0.085 174.031 174.090 -0.239 0.000 1.267 173 c CA -0.290 55.704 56.329 -0.558 0.000 1.762 173 c CB -0.328 41.681 42.510 -0.835 0.000 2.365 173 c HN 0.931 nan 8.230 nan 0.000 0.527 174 Q N 4.453 124.166 119.800 -0.145 0.000 2.322 174 Q HA 0.668 5.009 4.340 0.002 0.000 0.265 174 Q C -1.515 174.422 176.000 -0.105 0.000 0.985 174 Q CA -0.413 55.340 55.803 -0.083 0.000 0.849 174 Q CB 1.681 30.426 28.738 0.012 0.000 1.274 174 Q HN 0.696 nan 8.270 nan 0.000 0.449 175 V N 4.107 123.953 119.914 -0.113 0.000 2.448 175 V HA 0.381 4.502 4.120 0.002 0.000 0.295 175 V C -0.725 175.319 176.094 -0.084 0.000 1.025 175 V CA -0.649 61.576 62.300 -0.125 0.000 0.859 175 V CB 1.819 33.545 31.823 -0.162 0.000 0.988 175 V HN 0.799 nan 8.190 nan 0.000 0.431 176 E N 4.192 124.347 120.200 -0.076 0.000 2.176 176 E HA 0.548 4.899 4.350 0.002 0.000 0.267 176 E C -1.122 175.462 176.600 -0.025 0.000 0.893 176 E CA -0.554 55.819 56.400 -0.045 0.000 0.761 176 E CB 2.157 31.831 29.700 -0.043 0.000 1.133 176 E HN 0.721 nan 8.360 nan 0.000 0.409 177 H N 2.938 121.932 119.070 -0.127 0.000 3.046 177 H HA 0.166 4.723 4.556 0.002 0.000 0.363 177 H C -2.365 172.920 175.328 -0.072 0.000 1.203 177 H CA -1.853 54.113 56.048 -0.137 0.000 1.169 177 H CB 2.397 32.041 29.762 -0.197 0.000 1.851 177 H HN 0.179 nan 8.280 nan 0.000 0.546 178 P HA -0.157 nan 4.420 nan 0.000 0.218 178 P C 1.236 178.478 177.300 -0.096 0.000 1.146 178 P CA 1.924 64.825 63.100 -0.331 0.000 0.813 178 P CB 0.189 31.650 31.700 -0.399 0.000 0.778 179 S N -1.855 113.913 115.700 0.113 0.000 2.561 179 S HA 0.053 4.524 4.470 0.002 0.000 0.225 179 S C 0.736 175.419 174.600 0.137 0.000 0.977 179 S CA 0.088 58.420 58.200 0.221 0.000 0.926 179 S CB -1.064 62.361 63.200 0.374 0.000 0.769 179 S HN 0.058 nan 8.310 nan 0.000 0.533 180 V N -0.421 119.556 119.914 0.105 0.000 2.656 180 V HA 0.639 4.760 4.120 0.002 0.000 0.307 180 V C 1.172 177.277 176.094 0.020 0.000 1.051 180 V CA -0.303 62.030 62.300 0.054 0.000 0.893 180 V CB 0.977 32.828 31.823 0.047 0.000 0.999 180 V HN 0.299 nan 8.190 nan 0.000 0.426 181 T N 1.182 115.744 114.554 0.012 0.000 2.701 181 T HA -0.013 4.338 4.350 0.002 0.000 0.263 181 T C 0.864 175.560 174.700 -0.007 0.000 1.040 181 T CA 1.290 63.391 62.100 0.001 0.000 1.147 181 T CB -0.445 68.425 68.868 0.002 0.000 0.865 181 T HN 1.267 nan 8.240 nan 0.000 0.426 182 S N 2.750 118.445 115.700 -0.008 0.000 2.449 182 S HA 0.606 5.077 4.470 0.002 0.000 0.310 182 S C -2.874 171.713 174.600 -0.022 0.000 1.096 182 S CA -1.757 56.433 58.200 -0.017 0.000 1.095 182 S CB 1.336 64.525 63.200 -0.018 0.000 1.007 182 S HN 0.333 nan 8.310 nan 0.000 0.474 183 P HA 0.030 nan 4.420 nan 0.000 0.266 183 P C -0.685 176.587 177.300 -0.048 0.000 1.186 183 P CA -0.104 62.972 63.100 -0.041 0.000 0.767 183 P CB 0.375 32.045 31.700 -0.050 0.000 0.820 184 L N 2.292 123.485 121.223 -0.051 0.000 2.375 184 L HA 0.483 4.824 4.340 0.002 0.000 0.271 184 L C 1.058 177.885 176.870 -0.072 0.000 1.107 184 L CA -0.112 54.697 54.840 -0.051 0.000 0.806 184 L CB 0.924 42.953 42.059 -0.050 0.000 1.146 184 L HN 0.515 nan 8.230 nan 0.000 0.447 185 T N -0.614 113.903 114.554 -0.061 0.000 2.952 185 T HA 0.670 5.021 4.350 0.002 0.000 0.305 185 T C -0.833 173.849 174.700 -0.030 0.000 1.064 185 T CA -0.716 61.342 62.100 -0.069 0.000 1.008 185 T CB 1.724 70.540 68.868 -0.087 0.000 1.078 185 T HN 0.176 nan 8.240 nan 0.000 0.459 186 V N 3.247 123.150 119.914 -0.019 0.000 2.483 186 V HA 0.543 4.664 4.120 0.002 0.000 0.297 186 V C -0.089 176.075 176.094 0.116 0.000 1.027 186 V CA -0.868 61.459 62.300 0.044 0.000 0.855 186 V CB 1.463 33.311 31.823 0.041 0.000 0.995 186 V HN 1.094 nan 8.190 nan 0.000 0.424 187 E N 3.513 123.809 120.200 0.159 0.000 2.222 187 E HA 0.655 5.006 4.350 0.002 0.000 0.267 187 E C -1.379 175.437 176.600 0.360 0.000 0.963 187 E CA -0.882 55.669 56.400 0.251 0.000 0.837 187 E CB 2.355 32.154 29.700 0.165 0.000 1.183 187 E HN 0.555 nan 8.360 nan 0.000 0.403 188 W N 1.541 122.977 121.300 0.228 0.000 2.957 188 W HA 0.446 5.107 4.660 0.002 0.000 0.336 188 W C -1.120 175.534 176.519 0.224 0.000 1.087 188 W CA -0.478 56.996 57.345 0.214 0.000 1.235 188 W CB 1.634 31.239 29.460 0.242 0.000 1.399 188 W HN 0.576 nan 8.180 nan 0.000 0.480 189 R N 3.452 123.663 120.500 -0.481 0.000 2.888 189 R HA 0.944 5.285 4.340 0.002 0.000 0.264 189 R C -0.857 174.880 176.300 -0.939 0.000 1.045 189 R CA -1.080 54.742 56.100 -0.463 0.000 0.962 189 R CB 1.913 32.078 30.300 -0.225 0.000 1.210 189 R HN 0.467 nan 8.270 nan 0.000 0.479 190 A N 0.000 122.504 122.820 -0.526 0.000 2.254 190 A HA 0.000 4.321 4.320 0.002 0.000 0.244 190 A CA 0.000 51.796 52.037 -0.402 0.000 0.836 190 A CB 0.000 18.854 19.000 -0.244 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486