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 3man_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATGLHVKNGR LYEANGQEFI IRGVSHPHNW YPQHTQAFAD IKSHGANTVR DATA SEQUENCE VVLSNGVRWS KNGPSDVANV ISLcKQNRLI cMLEVHDTTG YGEQSGASTL DATA SEQUENCE DQAVDYWIEL KSVLQGEEDY VLINIGNEPY GNDSATVAAW ATDTSAAIQR DATA SEQUENCE LRAAGFEHTL VVDAPNWGQD WTNTMRNNAD QVYASDPTGN TVFSIHMYGV DATA SEQUENCE YSQASTITSY LEHFVNAGLP LIIGEFGHXX XXXNPDEDTI MAEAERLKLG DATA SEQUENCE YIGWSWSGNG GGVEYLDMVY NFDGDNLSPW GERIFYGPNG IASTAKEAVI DATA SEQUENCE FG 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 0.000 177.500 177.584 -0.140 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 2 T N -0.369 114.105 114.554 -0.134 0.000 2.909 2 T HA 0.729 5.086 4.350 0.011 0.000 0.286 2 T C 0.717 175.334 174.700 -0.138 0.000 1.002 2 T CA 0.429 62.447 62.100 -0.136 0.000 1.074 2 T CB 1.657 70.447 68.868 -0.131 0.000 0.984 2 T HN 1.844 nan 8.240 nan 0.000 0.495 3 G N 1.551 110.284 108.800 -0.111 0.000 2.665 3 G HA2 0.440 4.407 3.960 0.011 0.000 0.204 3 G HA3 0.440 4.407 3.960 0.011 0.000 0.204 3 G C -0.209 174.711 174.900 0.033 0.000 1.883 3 G CA -0.978 44.057 45.100 -0.108 0.000 0.734 3 G HN 0.757 nan 8.290 nan 0.000 0.811 4 L N 2.937 124.148 121.223 -0.019 0.000 2.490 4 L HA 0.316 4.662 4.340 0.011 0.000 0.274 4 L C 0.416 177.383 176.870 0.161 0.000 1.201 4 L CA -0.060 54.804 54.840 0.040 0.000 0.869 4 L CB 0.412 42.454 42.059 -0.028 0.000 1.123 4 L HN 0.674 nan 8.230 nan 0.000 0.484 5 H N 1.117 120.222 119.070 0.057 0.000 2.990 5 H HA 0.553 5.115 4.556 0.011 0.000 0.336 5 H C -1.491 173.936 175.328 0.165 0.000 1.306 5 H CA -1.001 55.096 56.048 0.082 0.000 1.118 5 H CB 1.197 30.988 29.762 0.048 0.000 1.856 5 H HN 0.226 nan 8.280 nan 0.000 0.538 6 V N 0.334 120.356 119.914 0.179 0.000 2.483 6 V HA 0.672 4.798 4.120 0.011 0.000 0.295 6 V C 0.154 176.397 176.094 0.249 0.000 1.035 6 V CA -0.148 62.266 62.300 0.190 0.000 0.896 6 V CB 0.556 32.527 31.823 0.246 0.000 0.986 6 V HN 1.101 nan 8.190 nan 0.000 0.447 7 K N 2.074 122.630 120.400 0.260 0.000 2.513 7 K HA 0.564 4.891 4.320 0.011 0.000 0.251 7 K C 0.155 176.872 176.600 0.195 0.000 0.939 7 K CA -0.705 55.686 56.287 0.173 0.000 0.793 7 K CB 0.964 33.442 32.500 -0.036 0.000 1.241 7 K HN 0.702 nan 8.250 nan 0.000 0.431 8 N N 0.775 119.551 118.700 0.127 0.000 2.716 8 N HA -0.213 4.533 4.740 0.011 0.000 0.250 8 N C 1.001 176.568 175.510 0.095 0.000 1.033 8 N CA 2.403 55.510 53.050 0.095 0.000 0.727 8 N CB -1.384 37.155 38.487 0.086 0.000 0.950 8 N HN 2.167 nan 8.380 nan 0.000 0.541 9 G N -1.446 107.401 108.800 0.077 0.000 2.162 9 G HA2 -0.361 3.605 3.960 0.011 0.000 0.260 9 G HA3 -0.361 3.605 3.960 0.011 0.000 0.260 9 G C 0.158 175.105 174.900 0.078 0.000 0.976 9 G CA 0.792 45.920 45.100 0.047 0.000 0.655 9 G HN 0.640 nan 8.290 nan 0.000 0.533 10 R N -1.351 119.220 120.500 0.118 0.000 2.867 10 R HA 0.733 5.080 4.340 0.011 0.000 0.268 10 R C -1.026 175.246 176.300 -0.047 0.000 1.014 10 R CA -1.097 55.008 56.100 0.007 0.000 0.946 10 R CB 1.573 31.834 30.300 -0.066 0.000 1.208 10 R HN 0.169 nan 8.270 nan 0.000 0.477 11 L N 1.801 122.885 121.223 -0.231 0.000 2.282 11 L HA 0.446 4.792 4.340 0.011 0.000 0.288 11 L C -1.589 175.014 176.870 -0.446 0.000 1.033 11 L CA -0.089 54.641 54.840 -0.184 0.000 0.807 11 L CB 0.618 42.649 42.059 -0.046 0.000 1.209 11 L HN 0.444 nan 8.230 nan 0.000 0.423 12 Y N 2.292 122.461 120.300 -0.218 0.000 2.499 12 Y HA 0.483 5.040 4.550 0.011 0.000 0.347 12 Y C 0.133 175.897 175.900 -0.227 0.000 0.987 12 Y CA -0.850 57.102 58.100 -0.246 0.000 1.044 12 Y CB 1.608 39.816 38.460 -0.421 0.000 1.245 12 Y HN 0.559 nan 8.280 nan 0.000 0.461 13 E N 0.477 120.716 120.200 0.065 0.000 2.371 13 E HA 0.341 4.697 4.350 0.011 0.000 0.257 13 E C 0.382 177.077 176.600 0.158 0.000 1.134 13 E CA 0.097 56.503 56.400 0.011 0.000 0.919 13 E CB 0.982 30.631 29.700 -0.084 0.000 1.025 13 E HN 0.834 nan 8.360 nan 0.000 0.438 14 A N 2.144 125.015 122.820 0.086 0.000 2.070 14 A HA -0.197 4.130 4.320 0.011 0.000 0.220 14 A C 1.555 179.169 177.584 0.050 0.000 1.159 14 A CA 1.656 53.740 52.037 0.077 0.000 0.656 14 A CB -0.628 18.338 19.000 -0.057 0.000 0.800 14 A HN 0.650 nan 8.150 nan 0.000 0.453 15 N N -1.105 117.613 118.700 0.030 0.000 2.461 15 N HA 0.201 4.948 4.740 0.011 0.000 0.188 15 N C 1.018 176.562 175.510 0.057 0.000 1.134 15 N CA 1.233 54.295 53.050 0.021 0.000 0.878 15 N CB -0.366 38.119 38.487 -0.003 0.000 0.972 15 N HN 0.774 nan 8.380 nan 0.000 0.456 16 G N -0.952 107.921 108.800 0.121 0.000 2.176 16 G HA2 -0.237 3.730 3.960 0.011 0.000 0.232 16 G HA3 -0.237 3.730 3.960 0.011 0.000 0.232 16 G C -0.465 174.569 174.900 0.223 0.000 0.986 16 G CA -0.207 44.963 45.100 0.116 0.000 0.643 16 G HN 0.379 nan 8.290 nan 0.000 0.522 17 Q N 0.832 120.753 119.800 0.203 0.000 2.279 17 Q HA 0.348 4.695 4.340 0.011 0.000 0.256 17 Q C 0.404 176.530 176.000 0.210 0.000 0.937 17 Q CA -0.246 55.672 55.803 0.191 0.000 0.933 17 Q CB 1.486 30.287 28.738 0.105 0.000 1.189 17 Q HN 0.685 nan 8.270 nan 0.000 0.417 18 E N 2.148 122.419 120.200 0.118 0.000 2.392 18 E HA 0.078 4.434 4.350 0.011 0.000 0.264 18 E C -1.271 175.296 176.600 -0.056 0.000 1.024 18 E CA -0.094 56.146 56.400 -0.267 0.000 0.903 18 E CB 0.508 29.998 29.700 -0.350 0.000 0.963 18 E HN 0.319 nan 8.360 nan 0.000 0.432 19 F N 5.479 125.262 119.950 -0.279 0.000 2.477 19 F HA 0.427 4.960 4.527 0.010 0.000 0.335 19 F C -1.007 174.698 175.800 -0.159 0.000 1.130 19 F CA -0.861 57.044 58.000 -0.159 0.000 0.948 19 F CB 0.816 39.749 39.000 -0.112 0.000 1.154 19 F HN 0.328 nan 8.300 nan 0.000 0.439 20 I N 7.905 128.061 120.570 -0.690 0.000 2.359 20 I HA 0.301 4.477 4.170 0.011 0.000 0.284 20 I C -0.248 175.364 176.117 -0.843 0.000 1.018 20 I CA -0.554 60.397 61.300 -0.583 0.000 1.173 20 I CB 1.085 38.873 38.000 -0.355 0.000 1.326 20 I HN 0.452 nan 8.210 nan 0.000 0.462 21 I N 6.761 126.912 120.570 -0.698 0.000 2.683 21 I HA 0.057 4.234 4.170 0.011 0.000 0.286 21 I C 0.397 176.235 176.117 -0.464 0.000 1.175 21 I CA 0.389 61.370 61.300 -0.531 0.000 1.429 21 I CB 0.066 37.949 38.000 -0.195 0.000 1.371 21 I HN 0.435 nan 8.210 nan 0.000 0.569 22 R N 5.503 125.764 120.500 -0.398 0.000 2.680 22 R HA 0.511 4.857 4.340 0.011 0.000 0.278 22 R C -0.349 175.829 176.300 -0.204 0.000 1.582 22 R CA -0.444 55.381 56.100 -0.459 0.000 1.177 22 R CB 1.511 31.549 30.300 -0.438 0.000 1.232 22 R HN 0.864 nan 8.270 nan 0.000 0.528 23 G N -0.057 108.676 108.800 -0.113 0.000 2.827 23 G HA2 0.678 4.644 3.960 0.011 0.000 0.296 23 G HA3 0.678 4.644 3.960 0.011 0.000 0.296 23 G C -1.096 173.796 174.900 -0.014 0.000 1.362 23 G CA -0.354 44.731 45.100 -0.026 0.000 0.809 23 G HN 0.237 nan 8.290 nan 0.000 0.522 24 V N -3.010 116.899 119.914 -0.009 0.000 3.130 24 V HA 0.881 5.008 4.120 0.011 0.000 0.310 24 V C -0.257 175.842 176.094 0.009 0.000 1.158 24 V CA -0.831 61.457 62.300 -0.020 0.000 1.029 24 V CB 1.456 33.259 31.823 -0.033 0.000 1.057 24 V HN 0.782 nan 8.190 nan 0.000 0.436 25 S N 1.192 116.888 115.700 -0.007 0.000 2.562 25 S HA 0.606 5.083 4.470 0.011 0.000 0.275 25 S C -0.769 173.766 174.600 -0.109 0.000 1.281 25 S CA -0.088 58.087 58.200 -0.040 0.000 1.045 25 S CB 0.301 63.469 63.200 -0.055 0.000 0.962 25 S HN 1.160 nan 8.310 nan 0.000 0.503 26 H N 3.588 122.548 119.070 -0.184 0.000 2.609 26 H HA 0.422 4.985 4.556 0.012 0.000 0.344 26 H C -2.673 172.601 175.328 -0.089 0.000 1.040 26 H CA -2.074 53.879 56.048 -0.159 0.000 1.216 26 H CB 1.589 31.152 29.762 -0.331 0.000 1.529 26 H HN 0.227 nan 8.280 nan 0.000 0.519 27 P HA 0.052 nan 4.420 nan 0.000 0.220 27 P C 0.293 177.333 177.300 -0.434 0.000 1.806 27 P CA 0.072 62.966 63.100 -0.344 0.000 0.976 27 P CB -0.309 31.522 31.700 0.220 0.000 1.952 28 H N 2.125 120.802 119.070 -0.655 0.000 2.319 28 H HA -0.186 4.375 4.556 0.010 0.000 0.297 28 H C 1.891 177.062 175.328 -0.263 0.000 1.097 28 H CA 2.207 58.046 56.048 -0.348 0.000 1.285 28 H CB -0.217 29.507 29.762 -0.064 0.000 1.368 28 H HN 0.132 nan 8.280 nan 0.000 0.495 29 N N -0.298 118.079 118.700 -0.538 0.000 2.104 29 N HA -0.177 4.570 4.740 0.011 0.000 0.190 29 N C 1.154 176.371 175.510 -0.488 0.000 1.024 29 N CA 1.586 54.279 53.050 -0.596 0.000 0.853 29 N CB -0.189 37.833 38.487 -0.775 0.000 1.008 29 N HN 0.509 nan 8.380 nan 0.000 0.424 30 W N -0.465 120.643 121.300 -0.321 0.000 2.863 30 W HA 0.106 4.772 4.660 0.010 0.000 0.258 30 W C 0.109 176.236 176.519 -0.652 0.000 1.298 30 W CA -0.016 57.047 57.345 -0.471 0.000 1.451 30 W CB -0.522 28.635 29.460 -0.506 0.000 1.107 30 W HN 0.066 nan 8.180 nan 0.000 0.641 31 Y N 0.857 121.123 120.300 -0.058 0.000 2.490 31 Y HA 0.245 4.801 4.550 0.011 0.000 0.346 31 Y C -1.540 174.239 175.900 -0.202 0.000 1.023 31 Y CA -2.104 55.924 58.100 -0.121 0.000 1.142 31 Y CB 0.186 38.584 38.460 -0.103 0.000 1.126 31 Y HN -0.247 nan 8.280 nan 0.000 0.647 32 P HA -0.206 nan 4.420 nan 0.000 0.222 32 P C 1.176 178.442 177.300 -0.057 0.000 1.147 32 P CA 1.280 64.256 63.100 -0.206 0.000 0.790 32 P CB 0.435 32.002 31.700 -0.223 0.000 0.780 33 Q N -0.745 118.968 119.800 -0.144 0.000 2.369 33 Q HA -0.143 4.203 4.340 0.011 0.000 0.206 33 Q C 0.435 176.308 176.000 -0.212 0.000 0.963 33 Q CA 1.274 56.952 55.803 -0.208 0.000 0.894 33 Q CB -1.043 27.488 28.738 -0.344 0.000 0.965 33 Q HN 0.417 nan 8.270 nan 0.000 0.475 34 H N 2.288 121.372 119.070 0.025 0.000 2.595 34 H HA 0.173 4.733 4.556 0.007 0.000 0.264 34 H C 0.834 176.277 175.328 0.193 0.000 1.503 34 H CA 0.660 56.724 56.048 0.027 0.000 1.142 34 H CB 0.030 29.614 29.762 -0.296 0.000 1.554 34 H HN 0.389 nan 8.280 nan 0.000 0.501 35 T N -2.222 112.521 114.554 0.315 0.000 3.113 35 T HA -0.157 4.200 4.350 0.011 0.000 0.263 35 T C 1.829 176.706 174.700 0.295 0.000 1.143 35 T CA 0.245 62.579 62.100 0.390 0.000 1.090 35 T CB 0.247 69.290 68.868 0.292 0.000 0.922 35 T HN 0.355 nan 8.240 nan 0.000 0.521 36 Q N 1.740 121.656 119.800 0.194 0.000 2.364 36 Q HA 0.091 4.437 4.340 0.011 0.000 0.207 36 Q C 2.177 178.196 176.000 0.031 0.000 0.970 36 Q CA 1.496 57.374 55.803 0.124 0.000 0.888 36 Q CB -0.842 27.975 28.738 0.131 0.000 0.951 36 Q HN 0.607 nan 8.270 nan 0.000 0.469 37 A N 0.715 123.487 122.820 -0.081 0.000 1.978 37 A HA -0.120 4.207 4.320 0.011 0.000 0.220 37 A C 1.772 178.944 177.584 -0.687 0.000 1.170 37 A CA 1.231 52.971 52.037 -0.494 0.000 0.636 37 A CB -0.911 17.534 19.000 -0.926 0.000 0.810 37 A HN 0.347 nan 8.150 nan 0.000 0.448 38 F N 0.194 119.901 119.950 -0.407 0.000 2.095 38 F HA -0.151 4.381 4.527 0.008 0.000 0.298 38 F C 2.808 178.436 175.800 -0.285 0.000 1.104 38 F CA 1.266 59.068 58.000 -0.330 0.000 1.232 38 F CB -0.619 38.258 39.000 -0.205 0.000 0.987 38 F HN 0.259 nan 8.300 nan 0.000 0.475 39 A N -0.113 122.689 122.820 -0.030 0.000 1.898 39 A HA -0.169 4.157 4.320 0.011 0.000 0.216 39 A C 1.931 179.422 177.584 -0.154 0.000 1.181 39 A CA 1.950 53.939 52.037 -0.080 0.000 0.620 39 A CB -0.781 18.194 19.000 -0.042 0.000 0.819 39 A HN 0.283 nan 8.150 nan 0.000 0.442 40 D N 0.099 120.386 120.400 -0.188 0.000 2.117 40 D HA -0.111 4.536 4.640 0.011 0.000 0.197 40 D C 1.826 177.917 176.300 -0.348 0.000 0.987 40 D CA 1.126 55.020 54.000 -0.176 0.000 0.829 40 D CB -0.354 40.466 40.800 0.033 0.000 0.961 40 D HN 0.521 nan 8.370 nan 0.000 0.460 41 I N 0.546 120.717 120.570 -0.665 0.000 2.226 41 I HA -0.260 3.917 4.170 0.011 0.000 0.245 41 I C 2.284 178.251 176.117 -0.250 0.000 1.100 41 I CA 0.930 61.857 61.300 -0.621 0.000 1.374 41 I CB -0.056 37.508 38.000 -0.727 0.000 1.057 41 I HN -0.093 nan 8.210 nan 0.000 0.413 42 K N 1.353 121.627 120.400 -0.210 0.000 2.097 42 K HA -0.176 4.151 4.320 0.011 0.000 0.206 42 K C 2.216 178.736 176.600 -0.134 0.000 1.049 42 K CA 1.978 58.189 56.287 -0.127 0.000 0.933 42 K CB -0.432 31.996 32.500 -0.120 0.000 0.717 42 K HN 0.352 nan 8.250 nan 0.000 0.442 43 S N -0.494 115.085 115.700 -0.201 0.000 2.442 43 S HA -0.157 4.320 4.470 0.011 0.000 0.236 43 S C 1.448 175.847 174.600 -0.337 0.000 1.007 43 S CA 0.917 58.961 58.200 -0.259 0.000 0.965 43 S CB -0.574 62.438 63.200 -0.314 0.000 0.773 43 S HN 0.423 nan 8.310 nan 0.000 0.504 44 H N 0.556 119.503 119.070 -0.204 0.000 2.539 44 H HA 0.323 4.885 4.556 0.011 0.000 0.269 44 H C 1.769 177.018 175.328 -0.133 0.000 0.980 44 H CA 0.546 56.404 56.048 -0.316 0.000 1.152 44 H CB 0.378 29.525 29.762 -1.024 0.000 1.407 44 H HN 0.650 nan 8.280 nan 0.000 0.564 45 G N 0.358 109.184 108.800 0.043 0.000 2.184 45 G HA2 -0.213 3.754 3.960 0.011 0.000 0.206 45 G HA3 -0.213 3.754 3.960 0.011 0.000 0.206 45 G C 0.599 175.559 174.900 0.100 0.000 0.995 45 G CA 0.007 45.154 45.100 0.080 0.000 0.651 45 G HN 0.633 nan 8.290 nan 0.000 0.511 46 A N 0.569 123.482 122.820 0.155 0.000 2.466 46 A HA 0.524 4.851 4.320 0.011 0.000 0.238 46 A C 1.240 178.860 177.584 0.061 0.000 1.074 46 A CA 1.136 53.235 52.037 0.104 0.000 0.774 46 A CB 0.191 19.267 19.000 0.125 0.000 1.015 46 A HN 1.158 nan 8.150 nan 0.000 0.498 47 N N -0.459 118.282 118.700 0.068 0.000 2.220 47 N HA 0.128 4.875 4.740 0.011 0.000 0.195 47 N C -0.302 175.359 175.510 0.252 0.000 1.123 47 N CA 0.552 53.702 53.050 0.167 0.000 0.874 47 N CB 0.542 39.167 38.487 0.231 0.000 0.995 47 N HN 0.368 nan 8.380 nan 0.000 0.498 48 T N -0.140 114.514 114.554 0.167 0.000 2.923 48 T HA 0.483 4.839 4.350 0.011 0.000 0.311 48 T C -1.648 173.116 174.700 0.107 0.000 1.183 48 T CA -0.685 61.527 62.100 0.187 0.000 1.020 48 T CB 2.604 71.594 68.868 0.205 0.000 1.165 48 T HN -0.090 nan 8.240 nan 0.000 0.482 49 V N 2.677 122.664 119.914 0.122 0.000 2.588 49 V HA 0.687 4.814 4.120 0.011 0.000 0.304 49 V C -0.602 175.572 176.094 0.133 0.000 1.042 49 V CA -1.009 61.337 62.300 0.076 0.000 0.877 49 V CB 1.661 33.491 31.823 0.012 0.000 0.996 49 V HN 0.819 nan 8.190 nan 0.000 0.425 50 R N 5.162 125.736 120.500 0.124 0.000 2.202 50 R HA 0.649 4.996 4.340 0.011 0.000 0.334 50 R C -1.490 174.904 176.300 0.157 0.000 1.036 50 R CA -0.362 55.841 56.100 0.171 0.000 0.878 50 R CB 1.359 31.781 30.300 0.204 0.000 1.067 50 R HN 0.619 nan 8.270 nan 0.000 0.457 51 V N 5.984 126.009 119.914 0.186 0.000 2.350 51 V HA 0.190 4.317 4.120 0.011 0.000 0.276 51 V C 0.027 176.201 176.094 0.133 0.000 1.028 51 V CA -0.854 61.544 62.300 0.163 0.000 0.860 51 V CB 1.575 33.531 31.823 0.222 0.000 0.990 51 V HN 0.530 nan 8.190 nan 0.000 0.453 52 V N 7.515 127.427 119.914 -0.004 0.000 2.446 52 V HA 0.247 4.374 4.120 0.011 0.000 0.276 52 V C 0.206 176.208 176.094 -0.154 0.000 1.030 52 V CA 0.304 62.522 62.300 -0.137 0.000 1.033 52 V CB 0.334 31.811 31.823 -0.578 0.000 0.993 52 V HN 0.595 nan 8.190 nan 0.000 0.477 53 L N 3.874 125.078 121.223 -0.031 0.000 2.286 53 L HA 0.734 5.080 4.340 0.011 0.000 0.265 53 L C 0.048 176.866 176.870 -0.087 0.000 1.012 53 L CA -0.426 54.402 54.840 -0.021 0.000 0.818 53 L CB 2.216 44.336 42.059 0.101 0.000 1.337 53 L HN 0.603 nan 8.230 nan 0.000 0.438 54 S N -0.281 115.339 115.700 -0.132 0.000 2.542 54 S HA 0.324 4.800 4.470 0.011 0.000 0.293 54 S C -0.007 174.267 174.600 -0.543 0.000 1.089 54 S CA -0.762 57.360 58.200 -0.129 0.000 0.961 54 S CB 1.261 64.527 63.200 0.110 0.000 1.062 54 S HN 0.733 nan 8.310 nan 0.000 0.483 55 N N 2.402 120.735 118.700 -0.612 0.000 2.270 55 N HA 0.210 4.957 4.740 0.011 0.000 0.198 55 N C 1.112 176.392 175.510 -0.383 0.000 1.117 55 N CA 0.678 53.152 53.050 -0.960 0.000 0.845 55 N CB 0.074 38.100 38.487 -0.769 0.000 0.980 55 N HN 1.158 nan 8.380 nan 0.000 0.486 56 G N -0.636 108.052 108.800 -0.187 0.000 2.175 56 G HA2 -0.303 3.664 3.960 0.011 0.000 0.244 56 G HA3 -0.303 3.664 3.960 0.011 0.000 0.244 56 G C 0.678 175.542 174.900 -0.060 0.000 0.982 56 G CA 0.319 45.376 45.100 -0.071 0.000 0.641 56 G HN 0.235 nan 8.290 nan 0.000 0.527 57 V N 0.007 119.872 119.914 -0.082 0.000 2.302 57 V HA 0.050 4.177 4.120 0.011 0.000 0.243 57 V C 2.671 178.679 176.094 -0.143 0.000 1.036 57 V CA 2.524 64.770 62.300 -0.091 0.000 1.020 57 V CB -0.283 31.489 31.823 -0.085 0.000 0.657 57 V HN 0.429 nan 8.190 nan 0.000 0.453 58 R N -2.568 117.797 120.500 -0.225 0.000 2.191 58 R HA 0.113 4.459 4.340 0.011 0.000 0.196 58 R C 0.725 176.678 176.300 -0.578 0.000 0.991 58 R CA 0.257 56.042 56.100 -0.525 0.000 1.075 58 R CB 0.359 30.061 30.300 -0.997 0.000 1.040 58 R HN 0.390 nan 8.270 nan 0.000 0.526 59 W N 0.238 121.585 121.300 0.079 0.000 3.330 59 W HA 0.401 5.069 4.660 0.013 0.000 0.364 59 W C -0.117 176.420 176.519 0.030 0.000 1.369 59 W CA -0.679 56.727 57.345 0.101 0.000 1.094 59 W CB 0.048 29.650 29.460 0.236 0.000 1.857 59 W HN -0.245 nan 8.180 nan 0.000 0.646 60 S N 1.013 116.883 115.700 0.283 0.000 2.489 60 S HA 0.162 4.638 4.470 0.011 0.000 0.277 60 S C -0.081 174.561 174.600 0.071 0.000 1.230 60 S CA -0.625 57.650 58.200 0.125 0.000 1.053 60 S CB 1.241 64.499 63.200 0.096 0.000 0.955 60 S HN 0.208 nan 8.310 nan 0.000 0.488 61 K N 2.458 122.873 120.400 0.025 0.000 2.484 61 K HA -0.026 4.301 4.320 0.011 0.000 0.280 61 K C -0.638 175.988 176.600 0.044 0.000 1.013 61 K CA 0.176 56.454 56.287 -0.014 0.000 1.029 61 K CB 0.045 32.549 32.500 0.006 0.000 0.902 61 K HN 0.527 nan 8.250 nan 0.000 0.481 62 N N 2.248 120.988 118.700 0.067 0.000 2.415 62 N HA 0.152 4.899 4.740 0.011 0.000 0.246 62 N C -0.076 175.565 175.510 0.218 0.000 1.078 62 N CA -0.261 52.877 53.050 0.147 0.000 0.942 62 N CB 1.581 40.179 38.487 0.185 0.000 1.140 62 N HN 0.649 nan 8.380 nan 0.000 0.501 63 G N 2.235 111.121 108.800 0.145 0.000 2.651 63 G HA2 0.106 4.073 3.960 0.011 0.000 0.260 63 G HA3 0.106 4.073 3.960 0.011 0.000 0.260 63 G C -1.291 173.659 174.900 0.082 0.000 1.216 63 G CA -1.027 44.142 45.100 0.116 0.000 0.913 63 G HN 0.310 nan 8.290 nan 0.000 0.535 64 P HA -0.118 nan 4.420 nan 0.000 0.215 64 P C 2.145 179.462 177.300 0.029 0.000 1.157 64 P CA 1.750 64.863 63.100 0.021 0.000 0.874 64 P CB 0.101 31.807 31.700 0.010 0.000 0.790 65 S N -0.660 115.059 115.700 0.031 0.000 2.382 65 S HA -0.179 4.298 4.470 0.011 0.000 0.228 65 S C 1.792 176.412 174.600 0.034 0.000 1.027 65 S CA 1.526 59.741 58.200 0.025 0.000 0.991 65 S CB -1.133 62.081 63.200 0.023 0.000 0.823 65 S HN 0.270 nan 8.310 nan 0.000 0.469 66 D N 1.581 122.017 120.400 0.060 0.000 2.097 66 D HA -0.076 4.571 4.640 0.011 0.000 0.197 66 D C 1.872 178.215 176.300 0.071 0.000 0.984 66 D CA 0.941 54.997 54.000 0.093 0.000 0.826 66 D CB -0.304 40.580 40.800 0.139 0.000 0.973 66 D HN 0.225 nan 8.370 nan 0.000 0.460 67 V N 1.172 121.129 119.914 0.072 0.000 2.515 67 V HA -0.155 3.972 4.120 0.011 0.000 0.250 67 V C 2.709 178.810 176.094 0.012 0.000 1.058 67 V CA 1.573 63.904 62.300 0.053 0.000 1.064 67 V CB -0.892 30.979 31.823 0.081 0.000 0.675 67 V HN 0.294 nan 8.190 nan 0.000 0.461 68 A N 0.255 123.080 122.820 0.008 0.000 1.933 68 A HA -0.282 4.044 4.320 0.011 0.000 0.218 68 A C 2.226 179.779 177.584 -0.052 0.000 1.175 68 A CA 2.109 54.138 52.037 -0.014 0.000 0.628 68 A CB -0.803 18.192 19.000 -0.008 0.000 0.814 68 A HN 0.627 nan 8.150 nan 0.000 0.444 69 N N 0.083 118.751 118.700 -0.053 0.000 2.120 69 N HA -0.136 4.611 4.740 0.011 0.000 0.188 69 N C 1.723 177.119 175.510 -0.190 0.000 1.024 69 N CA 1.707 54.702 53.050 -0.092 0.000 0.852 69 N CB -0.098 38.362 38.487 -0.045 0.000 1.003 69 N HN 0.234 nan 8.380 nan 0.000 0.424 70 V N 1.912 121.701 119.914 -0.209 0.000 2.287 70 V HA -0.234 3.893 4.120 0.011 0.000 0.248 70 V C 2.407 178.315 176.094 -0.311 0.000 1.053 70 V CA 1.422 63.506 62.300 -0.361 0.000 1.027 70 V CB -0.399 31.259 31.823 -0.275 0.000 0.646 70 V HN 0.311 nan 8.190 nan 0.000 0.447 71 I N 0.895 121.376 120.570 -0.147 0.000 2.226 71 I HA -0.254 3.923 4.170 0.011 0.000 0.245 71 I C 2.712 178.739 176.117 -0.149 0.000 1.100 71 I CA 1.880 63.125 61.300 -0.092 0.000 1.374 71 I CB -0.510 37.477 38.000 -0.023 0.000 1.057 71 I HN 0.510 nan 8.210 nan 0.000 0.413 72 S N 1.249 116.850 115.700 -0.165 0.000 2.382 72 S HA -0.145 4.331 4.470 0.011 0.000 0.228 72 S C 2.003 176.470 174.600 -0.222 0.000 1.027 72 S CA 0.969 59.067 58.200 -0.171 0.000 0.991 72 S CB -0.814 62.305 63.200 -0.135 0.000 0.823 72 S HN 0.417 nan 8.310 nan 0.000 0.469 73 L N 0.550 121.567 121.223 -0.342 0.000 2.093 73 L HA -0.071 4.276 4.340 0.011 0.000 0.208 73 L C 2.966 179.599 176.870 -0.395 0.000 1.085 73 L CA 0.992 55.551 54.840 -0.467 0.000 0.755 73 L CB -0.831 40.694 42.059 -0.890 0.000 0.904 73 L HN 0.449 nan 8.230 nan 0.000 0.435 74 c N 0.177 118.571 118.600 -0.342 0.000 2.436 74 c HA -0.170 4.407 4.570 0.011 0.000 0.277 74 c C 2.829 176.864 174.090 -0.091 0.000 1.241 74 c CA 0.917 57.188 56.329 -0.097 0.000 1.721 74 c CB -0.609 41.919 42.510 0.030 0.000 2.043 74 c HN 0.438 nan 8.230 nan 0.000 0.472 75 K N 0.118 120.465 120.400 -0.088 0.000 2.057 75 K HA -0.202 4.124 4.320 0.011 0.000 0.207 75 K C 2.283 178.800 176.600 -0.137 0.000 1.049 75 K CA 1.123 57.381 56.287 -0.047 0.000 0.931 75 K CB -0.349 32.056 32.500 -0.159 0.000 0.714 75 K HN 0.521 nan 8.250 nan 0.000 0.440 76 Q N 0.900 120.610 119.800 -0.150 0.000 2.181 76 Q HA -0.136 4.211 4.340 0.011 0.000 0.205 76 Q C 0.830 176.728 176.000 -0.170 0.000 0.980 76 Q CA 1.197 56.917 55.803 -0.139 0.000 0.862 76 Q CB 0.118 28.781 28.738 -0.125 0.000 0.905 76 Q HN 0.323 nan 8.270 nan 0.000 0.429 77 N N 0.441 119.023 118.700 -0.197 0.000 2.268 77 N HA 0.069 4.816 4.740 0.011 0.000 0.204 77 N C -0.599 174.712 175.510 -0.332 0.000 1.124 77 N CA 0.018 52.950 53.050 -0.197 0.000 0.838 77 N CB 0.357 38.781 38.487 -0.104 0.000 0.994 77 N HN 0.173 nan 8.380 nan 0.000 0.489 78 R N 0.302 120.423 120.500 -0.631 0.000 3.333 78 R HA -0.151 4.195 4.340 0.011 0.000 0.256 78 R C -0.872 174.917 176.300 -0.851 0.000 1.010 78 R CA 0.501 55.773 56.100 -1.380 0.000 0.680 78 R CB -2.005 27.766 30.300 -0.881 0.000 1.102 78 R HN 0.240 nan 8.270 nan 0.000 0.440 79 L N 0.752 121.711 121.223 -0.440 0.000 2.365 79 L HA 0.525 4.872 4.340 0.011 0.000 0.273 79 L C 0.574 177.599 176.870 0.258 0.000 1.000 79 L CA -1.316 53.521 54.840 -0.004 0.000 0.819 79 L CB 1.496 43.584 42.059 0.048 0.000 1.284 79 L HN -0.030 nan 8.230 nan 0.000 0.418 80 I N 1.361 122.122 120.570 0.318 0.000 2.529 80 I HA 0.014 4.191 4.170 0.011 0.000 0.284 80 I C 0.097 176.359 176.117 0.241 0.000 1.082 80 I CA -0.004 61.463 61.300 0.278 0.000 1.406 80 I CB 1.098 39.196 38.000 0.163 0.000 1.405 80 I HN 0.596 nan 8.210 nan 0.000 0.548 81 c N 8.076 126.811 118.600 0.226 0.000 2.251 81 c HA 0.419 4.996 4.570 0.011 0.000 0.323 81 c C 0.474 174.677 174.090 0.189 0.000 1.241 81 c CA -0.715 55.738 56.329 0.208 0.000 1.601 81 c CB -0.027 42.595 42.510 0.187 0.000 2.251 81 c HN 0.758 nan 8.230 nan 0.000 0.488 82 M N 7.283 126.997 119.600 0.191 0.000 2.055 82 M HA 0.456 4.943 4.480 0.011 0.000 0.347 82 M C -1.165 175.257 176.300 0.203 0.000 1.123 82 M CA -0.243 55.163 55.300 0.176 0.000 1.035 82 M CB 0.224 32.931 32.600 0.179 0.000 1.484 82 M HN 0.570 nan 8.290 nan 0.000 0.428 83 L N 4.781 126.129 121.223 0.208 0.000 2.326 83 L HA 0.474 4.821 4.340 0.011 0.000 0.278 83 L C -0.288 176.840 176.870 0.429 0.000 1.092 83 L CA -0.489 54.548 54.840 0.329 0.000 0.810 83 L CB 1.072 43.384 42.059 0.422 0.000 1.153 83 L HN 0.656 nan 8.230 nan 0.000 0.439 84 E N 1.688 122.161 120.200 0.455 0.000 2.331 84 E HA 0.489 4.845 4.350 0.011 0.000 0.275 84 E C -1.494 175.347 176.600 0.401 0.000 0.895 84 E CA -0.836 55.852 56.400 0.480 0.000 0.753 84 E CB 1.952 31.877 29.700 0.374 0.000 1.216 84 E HN 0.137 nan 8.360 nan 0.000 0.434 85 V N 3.450 123.596 119.914 0.387 0.000 2.385 85 V HA 0.106 4.233 4.120 0.011 0.000 0.269 85 V C 0.344 176.564 176.094 0.210 0.000 1.043 85 V CA -0.265 62.122 62.300 0.144 0.000 0.906 85 V CB 0.562 32.368 31.823 -0.028 0.000 0.995 85 V HN 0.859 nan 8.190 nan 0.000 0.467 86 H N 2.212 121.379 119.070 0.163 0.000 2.535 86 H HA 0.001 4.564 4.556 0.012 0.000 0.273 86 H C 1.451 177.050 175.328 0.452 0.000 0.983 86 H CA 1.106 57.332 56.048 0.296 0.000 1.238 86 H CB 0.303 30.201 29.762 0.228 0.000 1.412 86 H HN 0.773 nan 8.280 nan 0.000 0.562 87 D N -1.265 119.396 120.400 0.435 0.000 2.310 87 D HA -0.129 4.517 4.640 0.011 0.000 0.212 87 D C 1.924 178.296 176.300 0.119 0.000 0.965 87 D CA 1.458 55.644 54.000 0.310 0.000 0.879 87 D CB -0.150 40.725 40.800 0.126 0.000 0.921 87 D HN 0.508 nan 8.370 nan 0.000 0.510 88 T N -2.481 112.108 114.554 0.059 0.000 3.072 88 T HA -0.056 4.301 4.350 0.011 0.000 0.266 88 T C 1.025 175.692 174.700 -0.055 0.000 1.127 88 T CA 0.092 62.169 62.100 -0.038 0.000 1.107 88 T CB -0.649 68.169 68.868 -0.083 0.000 0.910 88 T HN -0.096 nan 8.240 nan 0.000 0.513 89 T N 2.624 117.179 114.554 0.001 0.000 2.800 89 T HA 0.360 4.717 4.350 0.011 0.000 0.283 89 T C 1.469 176.080 174.700 -0.148 0.000 0.999 89 T CA 0.887 62.974 62.100 -0.022 0.000 1.176 89 T CB -0.275 68.675 68.868 0.137 0.000 0.973 89 T HN 0.788 nan 8.240 nan 0.000 0.519 90 G N 2.728 111.221 108.800 -0.512 0.000 2.153 90 G HA2 -0.311 3.655 3.960 0.011 0.000 0.252 90 G HA3 -0.311 3.655 3.960 0.011 0.000 0.252 90 G C 0.054 174.635 174.900 -0.531 0.000 0.994 90 G CA 0.180 44.623 45.100 -1.095 0.000 0.698 90 G HN 0.928 nan 8.290 nan 0.000 0.521 91 Y N 0.462 120.512 120.300 -0.416 0.000 2.811 91 Y HA 0.273 4.829 4.550 0.011 0.000 0.334 91 Y C 1.667 177.469 175.900 -0.163 0.000 1.247 91 Y CA 1.948 59.884 58.100 -0.273 0.000 1.526 91 Y CB 0.455 38.712 38.460 -0.338 0.000 1.284 91 Y HN 1.320 nan 8.280 nan 0.000 0.586 92 G N 3.671 111.962 108.800 -0.848 0.000 2.254 92 G HA2 -0.308 3.659 3.960 0.011 0.000 0.225 92 G HA3 -0.308 3.659 3.960 0.011 0.000 0.225 92 G C 0.822 175.580 174.900 -0.237 0.000 1.003 92 G CA 0.555 45.360 45.100 -0.493 0.000 0.622 92 G HN 0.668 nan 8.290 nan 0.000 0.507 93 E N -0.575 119.514 120.200 -0.185 0.000 2.564 93 E HA 0.207 4.563 4.350 0.011 0.000 0.203 93 E C 0.899 177.521 176.600 0.036 0.000 0.867 93 E CA 0.213 56.606 56.400 -0.012 0.000 1.250 93 E CB 0.259 30.038 29.700 0.132 0.000 1.215 93 E HN 0.263 nan 8.360 nan 0.000 0.566 94 Q N 1.683 121.487 119.800 0.007 0.000 2.293 94 Q HA 0.148 4.495 4.340 0.011 0.000 0.263 94 Q C -0.770 175.223 176.000 -0.011 0.000 1.002 94 Q CA 0.037 55.888 55.803 0.080 0.000 0.910 94 Q CB 1.296 30.098 28.738 0.107 0.000 1.185 94 Q HN 0.035 nan 8.270 nan 0.000 0.401 95 S N 3.404 119.106 115.700 0.003 0.000 2.549 95 S HA 0.420 4.897 4.470 0.011 0.000 0.283 95 S C 0.913 175.487 174.600 -0.043 0.000 1.320 95 S CA 0.867 59.050 58.200 -0.029 0.000 1.058 95 S CB -0.184 63.004 63.200 -0.020 0.000 0.882 95 S HN 1.267 nan 8.310 nan 0.000 0.498 96 G N 2.621 111.393 108.800 -0.046 0.000 2.159 96 G HA2 -0.152 3.815 3.960 0.011 0.000 0.256 96 G HA3 -0.152 3.815 3.960 0.011 0.000 0.256 96 G C 0.289 175.158 174.900 -0.051 0.000 0.977 96 G CA 0.156 45.221 45.100 -0.058 0.000 0.652 96 G HN 1.352 nan 8.290 nan 0.000 0.531 97 A N -0.039 122.780 122.820 -0.003 0.000 2.386 97 A HA 0.723 5.050 4.320 0.011 0.000 0.248 97 A C 0.979 178.624 177.584 0.102 0.000 1.082 97 A CA 1.093 53.155 52.037 0.041 0.000 0.789 97 A CB 0.639 19.691 19.000 0.087 0.000 1.025 97 A HN 1.613 nan 8.150 nan 0.000 0.490 98 S N -0.147 115.562 115.700 0.015 0.000 2.592 98 S HA 0.468 4.945 4.470 0.011 0.000 0.271 98 S C 0.713 175.188 174.600 -0.207 0.000 1.326 98 S CA 0.066 58.230 58.200 -0.059 0.000 1.024 98 S CB 0.079 63.234 63.200 -0.075 0.000 0.921 98 S HN 1.211 nan 8.310 nan 0.000 0.527 99 T N 2.671 117.025 114.554 -0.333 0.000 2.847 99 T HA 0.366 4.722 4.350 0.011 0.000 0.279 99 T C 1.635 176.148 174.700 -0.312 0.000 0.984 99 T CA -0.775 60.978 62.100 -0.579 0.000 0.988 99 T CB 0.389 68.969 68.868 -0.479 0.000 1.040 99 T HN 0.558 nan 8.240 nan 0.000 0.528 100 L N 0.022 121.072 121.223 -0.288 0.000 2.083 100 L HA -0.044 4.303 4.340 0.011 0.000 0.209 100 L C 2.569 179.398 176.870 -0.069 0.000 1.083 100 L CA 1.594 56.355 54.840 -0.132 0.000 0.752 100 L CB -0.587 41.414 42.059 -0.096 0.000 0.899 100 L HN 0.813 nan 8.230 nan 0.000 0.433 101 D N -0.414 119.931 120.400 -0.091 0.000 2.144 101 D HA -0.211 4.436 4.640 0.011 0.000 0.199 101 D C 2.257 178.539 176.300 -0.030 0.000 0.984 101 D CA 1.187 55.159 54.000 -0.046 0.000 0.834 101 D CB 0.156 40.926 40.800 -0.050 0.000 0.955 101 D HN 0.290 nan 8.370 nan 0.000 0.465 102 Q N -0.487 119.278 119.800 -0.059 0.000 2.172 102 Q HA -0.021 4.326 4.340 0.011 0.000 0.200 102 Q C 2.174 178.155 176.000 -0.032 0.000 0.964 102 Q CA 1.089 56.867 55.803 -0.043 0.000 0.855 102 Q CB -0.051 28.647 28.738 -0.067 0.000 0.918 102 Q HN 0.316 nan 8.270 nan 0.000 0.444 103 A N 0.374 123.173 122.820 -0.034 0.000 1.877 103 A HA -0.142 4.185 4.320 0.011 0.000 0.216 103 A C 2.303 179.922 177.584 0.059 0.000 1.186 103 A CA 1.310 53.332 52.037 -0.025 0.000 0.620 103 A CB -0.701 18.339 19.000 0.066 0.000 0.822 103 A HN 0.209 nan 8.150 nan 0.000 0.443 104 V N 0.752 120.751 119.914 0.142 0.000 2.407 104 V HA -0.251 3.876 4.120 0.011 0.000 0.248 104 V C 2.130 178.297 176.094 0.121 0.000 1.055 104 V CA 2.246 64.658 62.300 0.187 0.000 1.049 104 V CB -0.881 30.995 31.823 0.088 0.000 0.662 104 V HN 0.492 nan 8.190 nan 0.000 0.455 105 D N -0.885 119.559 120.400 0.075 0.000 2.133 105 D HA -0.229 4.418 4.640 0.011 0.000 0.195 105 D C 1.908 178.258 176.300 0.084 0.000 0.997 105 D CA 1.724 55.767 54.000 0.071 0.000 0.840 105 D CB -0.274 40.555 40.800 0.049 0.000 0.947 105 D HN 0.617 nan 8.370 nan 0.000 0.452 106 Y N -0.300 119.937 120.300 -0.106 0.000 2.184 106 Y HA -0.152 4.404 4.550 0.011 0.000 0.290 106 Y C 2.066 177.881 175.900 -0.141 0.000 1.129 106 Y CA 1.345 59.335 58.100 -0.184 0.000 1.144 106 Y CB -0.709 37.540 38.460 -0.351 0.000 0.995 106 Y HN -0.011 nan 8.280 nan 0.000 0.513 107 W N 0.506 121.738 121.300 -0.113 0.000 2.338 107 W HA -0.235 4.431 4.660 0.010 0.000 0.304 107 W C 2.337 178.817 176.519 -0.064 0.000 1.212 107 W CA 1.395 58.595 57.345 -0.243 0.000 1.264 107 W CB -0.463 28.775 29.460 -0.370 0.000 1.142 107 W HN 0.034 nan 8.180 nan 0.000 0.512 108 I N 0.333 121.038 120.570 0.225 0.000 2.286 108 I HA -0.277 3.900 4.170 0.011 0.000 0.248 108 I C 2.065 178.286 176.117 0.172 0.000 1.115 108 I CA 1.437 62.919 61.300 0.303 0.000 1.392 108 I CB -0.611 37.519 38.000 0.215 0.000 1.065 108 I HN 0.090 nan 8.210 nan 0.000 0.418 109 E N 0.738 120.970 120.200 0.054 0.000 2.153 109 E HA -0.174 4.183 4.350 0.011 0.000 0.194 109 E C 1.909 178.492 176.600 -0.027 0.000 0.988 109 E CA 1.013 57.413 56.400 -0.001 0.000 0.811 109 E CB -0.058 29.624 29.700 -0.030 0.000 0.746 109 E HN 0.529 nan 8.360 nan 0.000 0.466 110 L N 0.836 122.026 121.223 -0.056 0.000 2.612 110 L HA 0.054 4.401 4.340 0.011 0.000 0.230 110 L C 2.200 179.132 176.870 0.104 0.000 1.140 110 L CA 0.015 54.843 54.840 -0.020 0.000 0.896 110 L CB -0.132 41.874 42.059 -0.088 0.000 1.065 110 L HN 0.035 nan 8.230 nan 0.000 0.447 111 K N 1.105 121.591 120.400 0.144 0.000 2.059 111 K HA -0.260 4.067 4.320 0.011 0.000 0.212 111 K C 2.317 178.893 176.600 -0.040 0.000 1.050 111 K CA 2.127 58.426 56.287 0.020 0.000 0.927 111 K CB -0.014 32.443 32.500 -0.071 0.000 0.714 111 K HN 0.400 nan 8.250 nan 0.000 0.447 112 S N 0.107 115.799 115.700 -0.014 0.000 2.419 112 S HA -0.109 4.367 4.470 0.011 0.000 0.233 112 S C 1.963 176.565 174.600 0.003 0.000 1.016 112 S CA 1.224 59.414 58.200 -0.016 0.000 0.974 112 S CB -0.496 62.697 63.200 -0.011 0.000 0.786 112 S HN 0.303 nan 8.310 nan 0.000 0.492 113 V N -1.497 118.431 119.914 0.024 0.000 3.354 113 V HA 0.360 4.487 4.120 0.011 0.000 0.258 113 V C 1.891 178.028 176.094 0.072 0.000 1.159 113 V CA 0.443 62.765 62.300 0.037 0.000 1.125 113 V CB -0.791 31.051 31.823 0.033 0.000 0.774 113 V HN 0.458 nan 8.190 nan 0.000 0.464 114 L N -0.771 120.512 121.223 0.099 0.000 2.357 114 L HA 0.212 4.559 4.340 0.011 0.000 0.211 114 L C 1.191 178.211 176.870 0.250 0.000 1.075 114 L CA 0.197 55.142 54.840 0.176 0.000 0.830 114 L CB -0.260 41.905 42.059 0.176 0.000 0.996 114 L HN 0.277 nan 8.230 nan 0.000 0.467 115 Q N 0.986 120.840 119.800 0.089 0.000 2.330 115 Q HA 0.133 4.480 4.340 0.011 0.000 0.279 115 Q C 1.100 177.114 176.000 0.023 0.000 1.024 115 Q CA 1.135 56.953 55.803 0.026 0.000 0.900 115 Q CB 0.578 29.260 28.738 -0.094 0.000 1.221 115 Q HN 0.446 nan 8.270 nan 0.000 0.396 116 G N 2.482 111.268 108.800 -0.022 0.000 2.175 116 G HA2 -0.217 3.750 3.960 0.011 0.000 0.244 116 G HA3 -0.217 3.750 3.960 0.011 0.000 0.244 116 G C 0.270 175.197 174.900 0.045 0.000 0.982 116 G CA 0.034 45.125 45.100 -0.014 0.000 0.641 116 G HN 0.553 nan 8.290 nan 0.000 0.527 117 E N 0.217 120.475 120.200 0.096 0.000 2.496 117 E HA 0.256 4.613 4.350 0.011 0.000 0.200 117 E C 1.360 178.038 176.600 0.131 0.000 1.016 117 E CA 0.096 56.627 56.400 0.218 0.000 0.962 117 E CB 0.345 30.198 29.700 0.253 0.000 1.071 117 E HN 0.590 nan 8.360 nan 0.000 0.457 118 E N 0.705 120.820 120.200 -0.142 0.000 2.265 118 E HA -0.128 4.228 4.350 0.011 0.000 0.196 118 E C 1.072 177.556 176.600 -0.192 0.000 0.996 118 E CA 0.796 57.031 56.400 -0.276 0.000 0.832 118 E CB 0.109 29.569 29.700 -0.400 0.000 0.756 118 E HN 0.180 nan 8.360 nan 0.000 0.491 119 D N -0.974 119.242 120.400 -0.307 0.000 2.323 119 D HA -0.058 4.589 4.640 0.011 0.000 0.209 119 D C 0.691 176.565 176.300 -0.711 0.000 0.973 119 D CA 0.845 54.493 54.000 -0.586 0.000 0.874 119 D CB 0.215 40.450 40.800 -0.942 0.000 0.930 119 D HN 0.357 nan 8.370 nan 0.000 0.521 120 Y N -0.459 119.789 120.300 -0.086 0.000 2.467 120 Y HA 0.211 4.768 4.550 0.012 0.000 0.259 120 Y C 0.603 176.529 175.900 0.044 0.000 1.084 120 Y CA -0.144 57.932 58.100 -0.041 0.000 1.275 120 Y CB 1.064 39.529 38.460 0.008 0.000 1.208 120 Y HN -0.316 nan 8.280 nan 0.000 0.511 121 V N 2.205 122.247 119.914 0.212 0.000 2.540 121 V HA 0.395 4.521 4.120 0.011 0.000 0.302 121 V C -0.598 175.603 176.094 0.178 0.000 1.035 121 V CA -1.088 61.337 62.300 0.209 0.000 0.873 121 V CB 2.255 34.223 31.823 0.243 0.000 0.992 121 V HN 0.002 nan 8.190 nan 0.000 0.428 122 L N 5.295 126.588 121.223 0.117 0.000 2.317 122 L HA 0.615 4.962 4.340 0.011 0.000 0.281 122 L C -0.579 176.268 176.870 -0.039 0.000 1.024 122 L CA -0.469 54.410 54.840 0.065 0.000 0.810 122 L CB 1.927 44.038 42.059 0.085 0.000 1.240 122 L HN 0.469 nan 8.230 nan 0.000 0.427 123 I N 2.738 123.199 120.570 -0.182 0.000 2.330 123 I HA 0.180 4.357 4.170 0.011 0.000 0.286 123 I C 0.024 175.949 176.117 -0.319 0.000 1.025 123 I CA -0.081 60.939 61.300 -0.467 0.000 1.197 123 I CB 0.939 38.402 38.000 -0.894 0.000 1.358 123 I HN 0.626 nan 8.210 nan 0.000 0.467 124 N N 6.868 125.497 118.700 -0.118 0.000 2.469 124 N HA 0.263 5.009 4.740 0.011 0.000 0.239 124 N C 1.198 176.786 175.510 0.131 0.000 1.053 124 N CA -0.373 52.706 53.050 0.050 0.000 0.937 124 N CB 0.805 39.398 38.487 0.175 0.000 1.163 124 N HN 0.593 nan 8.380 nan 0.000 0.509 125 I N 2.058 122.652 120.570 0.040 0.000 2.113 125 I HA -0.163 4.014 4.170 0.011 0.000 0.242 125 I C 1.348 177.722 176.117 0.429 0.000 1.064 125 I CA 0.956 62.362 61.300 0.175 0.000 1.320 125 I CB -0.289 37.734 38.000 0.038 0.000 1.028 125 I HN 0.528 nan 8.210 nan 0.000 0.406 126 G N 0.473 109.421 108.800 0.246 0.000 2.768 126 G HA2 0.161 4.127 3.960 0.011 0.000 0.297 126 G HA3 0.161 4.127 3.960 0.011 0.000 0.297 126 G C -1.267 173.714 174.900 0.134 0.000 1.430 126 G CA -0.609 44.602 45.100 0.185 0.000 1.030 126 G HN 0.106 nan 8.290 nan 0.000 0.553 127 N N 1.521 120.288 118.700 0.111 0.000 2.492 127 N HA 0.030 4.777 4.740 0.011 0.000 0.262 127 N C 0.215 175.728 175.510 0.004 0.000 1.202 127 N CA 0.254 53.347 53.050 0.073 0.000 0.926 127 N CB 0.418 38.831 38.487 -0.123 0.000 1.078 127 N HN 0.664 nan 8.380 nan 0.000 0.454 128 E N 1.377 121.583 120.200 0.010 0.000 2.023 128 E HA -0.168 4.189 4.350 0.011 0.000 0.164 128 E C -1.753 174.798 176.600 -0.082 0.000 1.456 128 E CA -0.201 56.186 56.400 -0.022 0.000 0.617 128 E CB -0.269 29.475 29.700 0.074 0.000 1.042 128 E HN 0.618 nan 8.360 nan 0.000 0.301 129 P HA -0.103 nan 4.420 nan 0.000 0.241 129 P C -0.393 176.498 177.300 -0.682 0.000 1.191 129 P CA 1.102 64.019 63.100 -0.304 0.000 0.771 129 P CB 0.194 31.748 31.700 -0.244 0.000 0.929 130 Y N -1.211 119.055 120.300 -0.057 0.000 2.524 130 Y HA 0.561 5.118 4.550 0.011 0.000 0.347 130 Y C 1.419 177.040 175.900 -0.464 0.000 1.005 130 Y CA -0.858 57.167 58.100 -0.125 0.000 1.025 130 Y CB 1.318 39.774 38.460 -0.007 0.000 1.275 130 Y HN -0.207 nan 8.280 nan 0.000 0.460 131 G N 0.634 109.125 108.800 -0.514 0.000 2.873 131 G HA2 0.015 3.982 3.960 0.011 0.000 0.170 131 G HA3 0.015 3.982 3.960 0.011 0.000 0.170 131 G C 0.371 175.146 174.900 -0.207 0.000 1.608 131 G CA -0.305 44.225 45.100 -0.949 0.000 1.084 131 G HN 0.629 nan 8.290 nan 0.000 0.563 132 N N 0.016 118.786 118.700 0.117 0.000 2.205 132 N HA 0.063 4.810 4.740 0.011 0.000 0.201 132 N C -0.233 175.346 175.510 0.114 0.000 1.128 132 N CA -0.121 53.044 53.050 0.193 0.000 0.867 132 N CB 0.521 39.289 38.487 0.468 0.000 0.996 132 N HN 0.509 nan 8.380 nan 0.000 0.503 133 D N 0.297 120.743 120.400 0.076 0.000 2.472 133 D HA 0.056 4.703 4.640 0.011 0.000 0.248 133 D C 0.924 177.237 176.300 0.021 0.000 1.174 133 D CA 0.297 54.327 54.000 0.049 0.000 0.883 133 D CB 0.792 41.602 40.800 0.017 0.000 1.149 133 D HN -0.135 nan 8.370 nan 0.000 0.488 134 S N 3.030 118.743 115.700 0.022 0.000 2.370 134 S HA -0.213 4.263 4.470 0.011 0.000 0.226 134 S C 1.990 176.581 174.600 -0.015 0.000 1.033 134 S CA 1.096 59.292 58.200 -0.006 0.000 1.011 134 S CB -0.287 62.922 63.200 0.014 0.000 0.852 134 S HN 0.717 nan 8.310 nan 0.000 0.457 135 A N 1.327 124.149 122.820 0.003 0.000 1.933 135 A HA -0.117 4.209 4.320 0.011 0.000 0.218 135 A C 2.390 179.979 177.584 0.008 0.000 1.175 135 A CA 2.061 54.102 52.037 0.007 0.000 0.628 135 A CB -1.082 17.928 19.000 0.017 0.000 0.814 135 A HN 0.651 nan 8.150 nan 0.000 0.444 136 T N -3.502 111.067 114.554 0.025 0.000 3.009 136 T HA 0.028 4.385 4.350 0.011 0.000 0.258 136 T C 1.651 176.268 174.700 -0.138 0.000 1.063 136 T CA 0.978 63.121 62.100 0.072 0.000 1.139 136 T CB -0.488 68.534 68.868 0.257 0.000 0.890 136 T HN 0.027 nan 8.240 nan 0.000 0.471 137 V N 2.348 122.183 119.914 -0.133 0.000 2.392 137 V HA -0.101 4.026 4.120 0.011 0.000 0.249 137 V C 3.189 179.154 176.094 -0.214 0.000 1.059 137 V CA 1.663 63.814 62.300 -0.248 0.000 1.051 137 V CB -1.337 30.376 31.823 -0.183 0.000 0.658 137 V HN 0.679 nan 8.190 nan 0.000 0.455 138 A N -0.283 122.463 122.820 -0.123 0.000 2.125 138 A HA 0.028 4.355 4.320 0.011 0.000 0.219 138 A C 2.166 179.715 177.584 -0.059 0.000 1.156 138 A CA 1.598 53.595 52.037 -0.068 0.000 0.671 138 A CB -0.422 18.555 19.000 -0.037 0.000 0.794 138 A HN 0.593 nan 8.150 nan 0.000 0.459 139 A N -2.259 120.491 122.820 -0.116 0.000 2.251 139 A HA 0.181 4.508 4.320 0.011 0.000 0.209 139 A C 1.490 178.981 177.584 -0.155 0.000 1.187 139 A CA 0.506 52.485 52.037 -0.097 0.000 0.823 139 A CB -0.734 18.240 19.000 -0.042 0.000 0.846 139 A HN 0.789 nan 8.150 nan 0.000 0.486 140 W N 1.047 122.082 121.300 -0.442 0.000 2.317 140 W HA -0.295 4.371 4.660 0.011 0.000 0.318 140 W C 2.186 178.665 176.519 -0.067 0.000 1.227 140 W CA 2.751 59.879 57.345 -0.362 0.000 1.269 140 W CB -0.211 29.061 29.460 -0.313 0.000 1.155 140 W HN 0.335 nan 8.180 nan 0.000 0.484 141 A N -0.822 122.003 122.820 0.008 0.000 1.873 141 A HA -0.206 4.121 4.320 0.011 0.000 0.215 141 A C 1.970 179.422 177.584 -0.220 0.000 1.186 141 A CA 2.451 54.363 52.037 -0.209 0.000 0.616 141 A CB -1.647 17.430 19.000 0.127 0.000 0.823 141 A HN 0.383 nan 8.150 nan 0.000 0.442 142 T N -0.820 113.670 114.554 -0.106 0.000 2.777 142 T HA -0.137 4.220 4.350 0.011 0.000 0.266 142 T C 1.566 176.206 174.700 -0.101 0.000 1.040 142 T CA 1.850 63.902 62.100 -0.080 0.000 1.141 142 T CB -0.521 68.326 68.868 -0.035 0.000 0.868 142 T HN 0.415 nan 8.240 nan 0.000 0.444 143 D N 0.515 120.854 120.400 -0.102 0.000 2.117 143 D HA -0.038 4.609 4.640 0.011 0.000 0.198 143 D C 2.325 178.546 176.300 -0.132 0.000 0.982 143 D CA 1.372 55.333 54.000 -0.065 0.000 0.828 143 D CB -0.674 40.159 40.800 0.055 0.000 0.967 143 D HN 0.402 nan 8.370 nan 0.000 0.464 144 T N 0.104 114.486 114.554 -0.286 0.000 2.746 144 T HA -0.090 4.267 4.350 0.011 0.000 0.267 144 T C 2.170 176.737 174.700 -0.222 0.000 1.039 144 T CA 1.289 63.187 62.100 -0.337 0.000 1.142 144 T CB -0.223 68.209 68.868 -0.726 0.000 0.866 144 T HN 0.024 nan 8.240 nan 0.000 0.444 145 S N 1.375 116.954 115.700 -0.202 0.000 2.368 145 S HA -0.037 4.440 4.470 0.011 0.000 0.225 145 S C 2.568 177.117 174.600 -0.086 0.000 1.030 145 S CA 0.953 59.082 58.200 -0.118 0.000 0.999 145 S CB -0.531 62.618 63.200 -0.085 0.000 0.844 145 S HN 0.589 nan 8.310 nan 0.000 0.459 146 A N 1.532 124.305 122.820 -0.080 0.000 1.902 146 A HA 0.110 4.437 4.320 0.011 0.000 0.217 146 A C 2.346 179.900 177.584 -0.050 0.000 1.181 146 A CA 1.689 53.694 52.037 -0.052 0.000 0.623 146 A CB -1.033 17.942 19.000 -0.042 0.000 0.818 146 A HN 0.513 nan 8.150 nan 0.000 0.443 147 A N -0.048 122.734 122.820 -0.065 0.000 1.898 147 A HA -0.058 4.268 4.320 0.011 0.000 0.216 147 A C 2.113 179.655 177.584 -0.071 0.000 1.181 147 A CA 1.462 53.466 52.037 -0.056 0.000 0.620 147 A CB -0.602 18.365 19.000 -0.056 0.000 0.819 147 A HN 0.487 nan 8.150 nan 0.000 0.442 148 I N -0.519 119.999 120.570 -0.088 0.000 2.163 148 I HA -0.346 3.831 4.170 0.011 0.000 0.243 148 I C 2.819 178.900 176.117 -0.061 0.000 1.085 148 I CA 1.716 62.961 61.300 -0.092 0.000 1.347 148 I CB -0.454 37.486 38.000 -0.100 0.000 1.044 148 I HN 0.436 nan 8.210 nan 0.000 0.408 149 Q N 0.155 119.926 119.800 -0.048 0.000 2.096 149 Q HA -0.207 4.140 4.340 0.011 0.000 0.204 149 Q C 2.412 178.408 176.000 -0.006 0.000 0.982 149 Q CA 1.421 57.209 55.803 -0.026 0.000 0.850 149 Q CB -0.132 28.591 28.738 -0.025 0.000 0.901 149 Q HN 0.431 nan 8.270 nan 0.000 0.422 150 R N 0.160 120.655 120.500 -0.008 0.000 2.075 150 R HA -0.092 4.255 4.340 0.011 0.000 0.232 150 R C 2.294 178.617 176.300 0.039 0.000 1.126 150 R CA 1.007 57.116 56.100 0.015 0.000 0.963 150 R CB -0.243 30.064 30.300 0.010 0.000 0.858 150 R HN 0.264 nan 8.270 nan 0.000 0.435 151 L N 0.190 121.411 121.223 -0.004 0.000 2.056 151 L HA -0.148 4.199 4.340 0.011 0.000 0.207 151 L C 2.559 179.523 176.870 0.156 0.000 1.078 151 L CA 1.067 55.909 54.840 0.002 0.000 0.749 151 L CB -0.307 41.612 42.059 -0.233 0.000 0.901 151 L HN 0.071 nan 8.230 nan 0.000 0.433 152 R N 0.181 120.727 120.500 0.076 0.000 2.092 152 R HA -0.029 4.317 4.340 0.011 0.000 0.231 152 R C 2.271 178.620 176.300 0.081 0.000 1.119 152 R CA 1.322 57.472 56.100 0.083 0.000 0.970 152 R CB -0.891 29.424 30.300 0.025 0.000 0.864 152 R HN 0.330 nan 8.270 nan 0.000 0.440 153 A N 1.089 123.949 122.820 0.066 0.000 1.969 153 A HA 0.001 4.328 4.320 0.011 0.000 0.218 153 A C 2.109 179.738 177.584 0.075 0.000 1.169 153 A CA 1.547 53.617 52.037 0.054 0.000 0.635 153 A CB -0.311 18.713 19.000 0.040 0.000 0.810 153 A HN 0.304 nan 8.150 nan 0.000 0.445 154 A N -1.843 121.059 122.820 0.136 0.000 2.238 154 A HA 0.417 4.744 4.320 0.011 0.000 0.208 154 A C 1.678 179.315 177.584 0.089 0.000 1.177 154 A CA 1.159 53.291 52.037 0.158 0.000 0.804 154 A CB -0.846 18.328 19.000 0.289 0.000 0.823 154 A HN 1.839 nan 8.150 nan 0.000 0.482 155 G N -1.987 106.860 108.800 0.079 0.000 2.141 155 G HA2 -0.223 3.744 3.960 0.011 0.000 0.231 155 G HA3 -0.223 3.744 3.960 0.011 0.000 0.231 155 G C -0.090 174.781 174.900 -0.047 0.000 0.984 155 G CA -0.132 44.958 45.100 -0.017 0.000 0.660 155 G HN 0.285 nan 8.290 nan 0.000 0.525 156 F N 1.289 121.264 119.950 0.042 0.000 2.467 156 F HA 0.428 4.961 4.527 0.011 0.000 0.362 156 F C 1.541 177.390 175.800 0.082 0.000 1.090 156 F CA 0.288 58.352 58.000 0.105 0.000 1.202 156 F CB 0.888 39.925 39.000 0.062 0.000 1.113 156 F HN 0.160 nan 8.300 nan 0.000 0.541 157 E N 1.029 121.346 120.200 0.194 0.000 2.526 157 E HA 0.038 4.395 4.350 0.011 0.000 0.208 157 E C -0.199 176.412 176.600 0.018 0.000 0.997 157 E CA -0.182 56.242 56.400 0.040 0.000 0.961 157 E CB 0.191 29.844 29.700 -0.079 0.000 1.030 157 E HN 0.624 nan 8.360 nan 0.000 0.483 158 H N 0.779 119.888 119.070 0.065 0.000 2.822 158 H HA 0.051 4.614 4.556 0.011 0.000 0.373 158 H C 0.257 175.585 175.328 0.001 0.000 1.223 158 H CA 0.463 56.529 56.048 0.030 0.000 1.436 158 H CB 0.337 30.118 29.762 0.032 0.000 1.439 158 H HN -0.229 nan 8.280 nan 0.000 0.618 159 T N 2.670 117.299 114.554 0.125 0.000 2.851 159 T HA 0.266 4.622 4.350 0.011 0.000 0.298 159 T C 0.276 174.985 174.700 0.016 0.000 0.977 159 T CA -0.406 61.732 62.100 0.064 0.000 1.126 159 T CB 0.002 68.910 68.868 0.067 0.000 0.916 159 T HN 0.208 nan 8.240 nan 0.000 0.529 160 L N 3.505 124.703 121.223 -0.042 0.000 2.322 160 L HA 0.633 4.979 4.340 0.011 0.000 0.279 160 L C -0.389 176.425 176.870 -0.094 0.000 1.036 160 L CA -1.078 53.693 54.840 -0.115 0.000 0.807 160 L CB 1.550 43.516 42.059 -0.155 0.000 1.226 160 L HN 0.293 nan 8.230 nan 0.000 0.433 161 V N 3.361 123.227 119.914 -0.079 0.000 2.409 161 V HA 0.413 4.540 4.120 0.011 0.000 0.291 161 V C -0.129 175.968 176.094 0.005 0.000 1.020 161 V CA -0.721 61.566 62.300 -0.022 0.000 0.848 161 V CB 1.920 33.771 31.823 0.046 0.000 0.990 161 V HN 0.523 nan 8.190 nan 0.000 0.430 162 V N 0.813 120.737 119.914 0.015 0.000 2.555 162 V HA 0.742 4.868 4.120 0.011 0.000 0.302 162 V C -0.594 175.666 176.094 0.276 0.000 1.038 162 V CA -0.582 61.792 62.300 0.124 0.000 0.887 162 V CB 1.833 33.714 31.823 0.096 0.000 0.991 162 V HN 0.672 nan 8.190 nan 0.000 0.434 163 D N 2.746 123.313 120.400 0.277 0.000 2.340 163 D HA 0.762 5.409 4.640 0.011 0.000 0.251 163 D C 0.395 176.936 176.300 0.401 0.000 1.080 163 D CA 0.308 54.439 54.000 0.218 0.000 0.971 163 D CB 1.854 42.684 40.800 0.050 0.000 1.137 163 D HN 1.088 nan 8.370 nan 0.000 0.475 164 A N 1.239 124.143 122.820 0.141 0.000 2.257 164 A HA 0.612 4.939 4.320 0.011 0.000 0.289 164 A C -2.235 175.328 177.584 -0.036 0.000 1.095 164 A CA -0.934 51.076 52.037 -0.045 0.000 0.836 164 A CB 0.169 19.089 19.000 -0.134 0.000 1.111 164 A HN 0.405 nan 8.150 nan 0.000 0.497 165 P HA 0.199 nan 4.420 nan 0.000 0.297 165 P C -0.730 176.500 177.300 -0.118 0.000 1.303 165 P CA -0.382 62.685 63.100 -0.054 0.000 0.753 165 P CB 0.040 31.621 31.700 -0.198 0.000 1.281 166 N N -2.821 115.805 118.700 -0.122 0.000 2.738 166 N HA -0.185 4.562 4.740 0.011 0.000 0.249 166 N C -1.094 174.590 175.510 0.291 0.000 1.047 166 N CA 0.696 53.723 53.050 -0.038 0.000 0.707 166 N CB -2.252 35.963 38.487 -0.454 0.000 0.937 166 N HN 0.519 nan 8.380 nan 0.000 0.545 167 W N -1.666 119.686 121.300 0.087 0.000 5.121 167 W HA -0.214 4.452 4.660 0.011 0.000 0.372 167 W C 1.485 178.063 176.519 0.099 0.000 1.394 167 W CA 1.117 58.520 57.345 0.098 0.000 0.885 167 W CB -1.912 27.616 29.460 0.113 0.000 2.520 167 W HN 0.768 nan 8.180 nan 0.000 1.455 168 G N -2.028 106.857 108.800 0.143 0.000 2.234 168 G HA2 -0.412 3.555 3.960 0.011 0.000 0.260 168 G HA3 -0.412 3.555 3.960 0.011 0.000 0.260 168 G C 1.011 175.964 174.900 0.088 0.000 0.987 168 G CA 0.671 45.763 45.100 -0.014 0.000 0.625 168 G HN 0.484 nan 8.290 nan 0.000 0.532 169 Q N -0.302 119.632 119.800 0.223 0.000 2.408 169 Q HA 0.197 4.544 4.340 0.011 0.000 0.205 169 Q C 0.944 177.057 176.000 0.188 0.000 0.919 169 Q CA 0.429 56.414 55.803 0.304 0.000 0.932 169 Q CB 0.317 29.330 28.738 0.458 0.000 1.058 169 Q HN 0.494 nan 8.270 nan 0.000 0.517 170 D N 0.079 120.488 120.400 0.014 0.000 2.708 170 D HA -0.185 4.462 4.640 0.011 0.000 0.236 170 D C 0.407 176.701 176.300 -0.009 0.000 1.146 170 D CA 0.651 54.595 54.000 -0.092 0.000 0.662 170 D CB -0.925 39.859 40.800 -0.026 0.000 1.059 170 D HN 0.671 nan 8.370 nan 0.000 0.428 171 W N -1.131 120.185 121.300 0.026 0.000 2.699 171 W HA -0.058 4.608 4.660 0.011 0.000 0.249 171 W C 1.371 177.889 176.519 -0.001 0.000 1.280 171 W CA 1.011 58.349 57.345 -0.011 0.000 1.345 171 W CB -1.256 28.181 29.460 -0.039 0.000 1.128 171 W HN 0.296 nan 8.180 nan 0.000 0.642 172 T N -1.847 112.491 114.554 -0.360 0.000 3.113 172 T HA -0.034 4.323 4.350 0.011 0.000 0.256 172 T C 0.851 175.481 174.700 -0.116 0.000 1.131 172 T CA 0.468 62.406 62.100 -0.269 0.000 1.074 172 T CB -0.692 67.882 68.868 -0.490 0.000 0.944 172 T HN 0.149 nan 8.240 nan 0.000 0.516 173 N N 0.596 119.255 118.700 -0.068 0.000 2.747 173 N HA -0.158 4.588 4.740 0.011 0.000 0.249 173 N C 0.625 176.052 175.510 -0.139 0.000 1.107 173 N CA 1.115 54.147 53.050 -0.031 0.000 0.707 173 N CB -1.805 36.676 38.487 -0.009 0.000 1.054 173 N HN 0.506 nan 8.380 nan 0.000 0.555 174 T N 0.255 114.672 114.554 -0.229 0.000 2.737 174 T HA -0.075 4.282 4.350 0.011 0.000 0.265 174 T C 1.921 176.379 174.700 -0.404 0.000 1.038 174 T CA 1.403 63.335 62.100 -0.279 0.000 1.144 174 T CB 0.051 68.720 68.868 -0.331 0.000 0.866 174 T HN 0.430 nan 8.240 nan 0.000 0.434 175 M N 0.792 120.013 119.600 -0.631 0.000 2.132 175 M HA -0.028 4.459 4.480 0.011 0.000 0.263 175 M C 2.441 178.598 176.300 -0.238 0.000 1.065 175 M CA 1.435 56.286 55.300 -0.749 0.000 1.122 175 M CB -0.053 32.135 32.600 -0.686 0.000 1.365 175 M HN 0.023 nan 8.290 nan 0.000 0.411 176 R N 0.168 120.592 120.500 -0.126 0.000 2.091 176 R HA -0.171 4.176 4.340 0.011 0.000 0.238 176 R C 1.324 177.384 176.300 -0.400 0.000 1.136 176 R CA 2.065 57.971 56.100 -0.322 0.000 0.959 176 R CB -0.229 29.820 30.300 -0.419 0.000 0.856 176 R HN 0.459 nan 8.270 nan 0.000 0.437 177 N N 0.128 118.677 118.700 -0.251 0.000 2.446 177 N HA -0.032 4.715 4.740 0.011 0.000 0.179 177 N C 0.258 175.722 175.510 -0.077 0.000 1.054 177 N CA 0.699 53.654 53.050 -0.158 0.000 0.905 177 N CB 0.200 38.618 38.487 -0.114 0.000 0.973 177 N HN 0.314 nan 8.380 nan 0.000 0.448 178 N N -0.312 118.366 118.700 -0.037 0.000 2.170 178 N HA 0.189 4.935 4.740 0.011 0.000 0.222 178 N C 0.927 176.533 175.510 0.160 0.000 1.218 178 N CA -0.009 53.099 53.050 0.097 0.000 0.889 178 N CB 0.912 39.537 38.487 0.230 0.000 1.083 178 N HN 0.052 nan 8.380 nan 0.000 0.520 179 A N 1.779 124.582 122.820 -0.029 0.000 1.972 179 A HA -0.194 4.133 4.320 0.011 0.000 0.219 179 A C 1.902 179.482 177.584 -0.006 0.000 1.169 179 A CA 1.767 53.668 52.037 -0.226 0.000 0.635 179 A CB -0.274 18.200 19.000 -0.877 0.000 0.810 179 A HN 0.309 nan 8.150 nan 0.000 0.446 180 D N -0.275 120.117 120.400 -0.013 0.000 2.123 180 D HA -0.286 4.361 4.640 0.011 0.000 0.196 180 D C 1.893 178.292 176.300 0.164 0.000 0.992 180 D CA 1.670 55.718 54.000 0.080 0.000 0.833 180 D CB -0.902 39.902 40.800 0.007 0.000 0.954 180 D HN 0.647 nan 8.370 nan 0.000 0.455 181 Q N 0.435 120.313 119.800 0.130 0.000 2.084 181 Q HA -0.123 4.224 4.340 0.011 0.000 0.202 181 Q C 2.197 178.284 176.000 0.146 0.000 0.978 181 Q CA 1.441 57.316 55.803 0.120 0.000 0.844 181 Q CB 0.099 28.894 28.738 0.095 0.000 0.898 181 Q HN 0.242 nan 8.270 nan 0.000 0.426 182 V N 0.157 120.199 119.914 0.214 0.000 2.379 182 V HA -0.234 3.893 4.120 0.011 0.000 0.245 182 V C 1.981 178.245 176.094 0.284 0.000 1.044 182 V CA 1.815 64.246 62.300 0.218 0.000 1.036 182 V CB -0.784 31.205 31.823 0.276 0.000 0.664 182 V HN 0.456 nan 8.190 nan 0.000 0.453 183 Y N 1.442 121.951 120.300 0.347 0.000 2.224 183 Y HA -0.205 4.352 4.550 0.011 0.000 0.289 183 Y C 2.404 178.389 175.900 0.142 0.000 1.146 183 Y CA 1.390 59.661 58.100 0.284 0.000 1.182 183 Y CB -0.430 38.249 38.460 0.366 0.000 0.983 183 Y HN 0.168 nan 8.280 nan 0.000 0.524 184 A N -0.626 122.308 122.820 0.190 0.000 2.024 184 A HA -0.203 4.123 4.320 0.011 0.000 0.220 184 A C 2.356 179.934 177.584 -0.011 0.000 1.164 184 A CA 1.913 53.997 52.037 0.079 0.000 0.643 184 A CB -1.186 17.874 19.000 0.100 0.000 0.806 184 A HN 0.571 nan 8.150 nan 0.000 0.451 185 S N -0.735 114.958 115.700 -0.012 0.000 2.522 185 S HA -0.041 4.435 4.470 0.011 0.000 0.227 185 S C 0.494 175.047 174.600 -0.078 0.000 0.986 185 S CA 0.573 58.752 58.200 -0.035 0.000 0.929 185 S CB -0.266 62.919 63.200 -0.025 0.000 0.769 185 S HN 0.435 nan 8.310 nan 0.000 0.529 186 D N 2.939 123.251 120.400 -0.147 0.000 2.347 186 D HA 0.318 4.965 4.640 0.011 0.000 0.235 186 D C -1.420 174.782 176.300 -0.162 0.000 1.149 186 D CA -2.452 51.445 54.000 -0.171 0.000 0.850 186 D CB 1.688 42.334 40.800 -0.257 0.000 1.061 186 D HN 0.038 nan 8.370 nan 0.000 0.487 187 P HA -0.153 nan 4.420 nan 0.000 0.218 187 P C 1.119 178.378 177.300 -0.069 0.000 1.148 187 P CA 1.338 64.398 63.100 -0.067 0.000 0.822 187 P CB -0.048 31.628 31.700 -0.041 0.000 0.784 188 T N -5.384 109.124 114.554 -0.076 0.000 3.067 188 T HA 0.282 4.639 4.350 0.011 0.000 0.257 188 T C 1.632 176.297 174.700 -0.058 0.000 1.105 188 T CA 0.770 62.838 62.100 -0.052 0.000 1.104 188 T CB -0.988 67.860 68.868 -0.033 0.000 0.925 188 T HN 0.251 nan 8.240 nan 0.000 0.498 189 G N 2.001 110.699 108.800 -0.170 0.000 2.168 189 G HA2 -0.253 3.714 3.960 0.011 0.000 0.263 189 G HA3 -0.253 3.714 3.960 0.011 0.000 0.263 189 G C 0.192 175.053 174.900 -0.064 0.000 0.977 189 G CA 0.116 45.065 45.100 -0.252 0.000 0.659 189 G HN 0.578 nan 8.290 nan 0.000 0.533 190 N N 1.363 120.037 118.700 -0.043 0.000 3.324 190 N HA 0.313 5.060 4.740 0.011 0.000 0.302 190 N C -0.343 175.165 175.510 -0.004 0.000 1.360 190 N CA 0.386 53.462 53.050 0.043 0.000 1.190 190 N CB 0.754 39.277 38.487 0.060 0.000 1.462 190 N HN 0.271 nan 8.380 nan 0.000 0.532 191 T N -0.150 114.401 114.554 -0.005 0.000 2.848 191 T HA 0.472 4.829 4.350 0.011 0.000 0.285 191 T C -0.175 174.490 174.700 -0.059 0.000 0.995 191 T CA -0.430 61.616 62.100 -0.090 0.000 0.970 191 T CB 2.246 70.994 68.868 -0.200 0.000 0.976 191 T HN -0.195 nan 8.240 nan 0.000 0.441 192 V N 3.833 123.646 119.914 -0.168 0.000 2.604 192 V HA 0.564 4.691 4.120 0.011 0.000 0.305 192 V C -0.853 175.081 176.094 -0.267 0.000 1.043 192 V CA -0.968 61.262 62.300 -0.116 0.000 0.888 192 V CB 1.440 33.274 31.823 0.018 0.000 0.995 192 V HN 0.778 nan 8.190 nan 0.000 0.429 193 F N 2.046 122.123 119.950 0.211 0.000 2.375 193 F HA 0.593 5.127 4.527 0.011 0.000 0.333 193 F C 0.777 176.634 175.800 0.095 0.000 1.104 193 F CA -0.003 58.121 58.000 0.206 0.000 1.149 193 F CB 1.661 40.836 39.000 0.291 0.000 1.190 193 F HN 0.429 nan 8.300 nan 0.000 0.533 194 S N 3.301 119.162 115.700 0.268 0.000 2.605 194 S HA 0.626 5.103 4.470 0.011 0.000 0.308 194 S C -1.218 173.455 174.600 0.121 0.000 1.113 194 S CA -0.543 57.764 58.200 0.179 0.000 1.049 194 S CB 0.591 63.923 63.200 0.219 0.000 1.001 194 S HN 0.482 nan 8.310 nan 0.000 0.480 195 I N 4.689 125.295 120.570 0.061 0.000 2.437 195 I HA 0.472 4.649 4.170 0.011 0.000 0.298 195 I C -0.591 175.606 176.117 0.135 0.000 0.984 195 I CA -0.329 60.951 61.300 -0.034 0.000 1.214 195 I CB 1.277 39.123 38.000 -0.256 0.000 1.365 195 I HN 0.770 nan 8.210 nan 0.000 0.469 196 H N 7.553 126.599 119.070 -0.040 0.000 2.504 196 H HA 0.478 5.041 4.556 0.012 0.000 0.322 196 H C -0.822 174.456 175.328 -0.082 0.000 1.055 196 H CA -0.869 55.190 56.048 0.017 0.000 1.231 196 H CB 1.277 31.165 29.762 0.211 0.000 1.417 196 H HN 0.414 nan 8.280 nan 0.000 0.472 197 M N 4.452 123.954 119.600 -0.163 0.000 2.044 197 M HA 0.225 4.712 4.480 0.011 0.000 0.333 197 M C -1.154 175.014 176.300 -0.221 0.000 1.004 197 M CA -0.209 54.969 55.300 -0.205 0.000 0.954 197 M CB 0.622 32.971 32.600 -0.419 0.000 1.468 197 M HN 0.608 nan 8.290 nan 0.000 0.414 198 Y N 0.297 120.755 120.300 0.263 0.000 3.304 198 Y HA 0.486 5.042 4.550 0.011 0.000 0.302 198 Y C 1.826 177.805 175.900 0.132 0.000 1.660 198 Y CA 0.036 58.225 58.100 0.149 0.000 0.779 198 Y CB -0.377 38.133 38.460 0.083 0.000 1.242 198 Y HN 0.603 nan 8.280 nan 0.000 0.741 199 G N -0.290 108.652 108.800 0.236 0.000 2.509 199 G HA2 -0.120 3.847 3.960 0.011 0.000 0.218 199 G HA3 -0.120 3.847 3.960 0.011 0.000 0.218 199 G C 1.264 176.160 174.900 -0.006 0.000 1.124 199 G CA 1.061 46.206 45.100 0.076 0.000 0.776 199 G HN 0.274 nan 8.290 nan 0.000 0.547 200 V N -0.462 119.438 119.914 -0.023 0.000 2.626 200 V HA -0.062 4.064 4.120 0.011 0.000 0.252 200 V C 1.130 176.921 176.094 -0.506 0.000 1.067 200 V CA 0.932 63.058 62.300 -0.289 0.000 1.081 200 V CB -0.537 31.080 31.823 -0.343 0.000 0.686 200 V HN 0.476 nan 8.190 nan 0.000 0.468 201 Y N -0.251 120.055 120.300 0.011 0.000 2.833 201 Y HA 0.202 4.758 4.550 0.011 0.000 0.339 201 Y C 1.948 177.842 175.900 -0.010 0.000 1.032 201 Y CA 0.128 58.222 58.100 -0.009 0.000 1.450 201 Y CB -0.083 38.354 38.460 -0.038 0.000 1.296 201 Y HN 0.237 nan 8.280 nan 0.000 0.535 202 S N -1.639 114.079 115.700 0.029 0.000 2.496 202 S HA -0.024 4.453 4.470 0.011 0.000 0.224 202 S C 0.792 175.404 174.600 0.020 0.000 0.996 202 S CA 0.064 58.277 58.200 0.022 0.000 0.927 202 S CB 0.109 63.302 63.200 -0.012 0.000 0.774 202 S HN 0.349 nan 8.310 nan 0.000 0.524 203 Q N 0.807 120.617 119.800 0.016 0.000 2.271 203 Q HA 0.770 5.117 4.340 0.011 0.000 0.258 203 Q C 0.683 176.714 176.000 0.051 0.000 0.936 203 Q CA -0.042 55.773 55.803 0.021 0.000 0.909 203 Q CB 1.480 30.219 28.738 0.003 0.000 1.253 203 Q HN 0.143 nan 8.270 nan 0.000 0.440 204 A N 2.767 125.613 122.820 0.042 0.000 1.940 204 A HA -0.193 4.133 4.320 0.011 0.000 0.219 204 A C 1.821 179.442 177.584 0.062 0.000 1.176 204 A CA 2.274 54.340 52.037 0.048 0.000 0.631 204 A CB -0.928 18.091 19.000 0.032 0.000 0.814 204 A HN 0.902 nan 8.150 nan 0.000 0.446 205 S N -0.754 114.977 115.700 0.053 0.000 2.383 205 S HA -0.171 4.306 4.470 0.011 0.000 0.229 205 S C 1.829 176.483 174.600 0.091 0.000 1.030 205 S CA 1.978 60.214 58.200 0.059 0.000 1.002 205 S CB -1.247 61.978 63.200 0.041 0.000 0.829 205 S HN 0.515 nan 8.310 nan 0.000 0.467 206 T N 2.734 117.347 114.554 0.098 0.000 2.777 206 T HA 0.152 4.509 4.350 0.011 0.000 0.266 206 T C 1.766 176.634 174.700 0.280 0.000 1.040 206 T CA 1.359 63.548 62.100 0.149 0.000 1.141 206 T CB -0.486 68.409 68.868 0.045 0.000 0.868 206 T HN 0.392 nan 8.240 nan 0.000 0.444 207 I N 1.235 121.961 120.570 0.260 0.000 2.142 207 I HA -0.197 3.979 4.170 0.011 0.000 0.240 207 I C 2.777 178.998 176.117 0.174 0.000 1.078 207 I CA 1.230 62.665 61.300 0.224 0.000 1.343 207 I CB -0.781 37.285 38.000 0.110 0.000 1.046 207 I HN 0.211 nan 8.210 nan 0.000 0.405 208 T N -0.374 114.256 114.554 0.127 0.000 2.746 208 T HA -0.213 4.144 4.350 0.011 0.000 0.267 208 T C 2.119 176.900 174.700 0.137 0.000 1.039 208 T CA 1.872 64.035 62.100 0.105 0.000 1.142 208 T CB -0.283 68.628 68.868 0.072 0.000 0.866 208 T HN 0.345 nan 8.240 nan 0.000 0.444 209 S N -0.225 115.569 115.700 0.156 0.000 2.368 209 S HA -0.146 4.331 4.470 0.011 0.000 0.225 209 S C 1.859 176.583 174.600 0.206 0.000 1.030 209 S CA 1.103 59.397 58.200 0.156 0.000 0.999 209 S CB -0.511 62.776 63.200 0.144 0.000 0.844 209 S HN 0.592 nan 8.310 nan 0.000 0.459 210 Y N 1.635 122.036 120.300 0.168 0.000 2.163 210 Y HA 0.053 4.610 4.550 0.011 0.000 0.288 210 Y C 2.028 178.079 175.900 0.251 0.000 1.136 210 Y CA 1.720 59.946 58.100 0.211 0.000 1.147 210 Y CB -0.248 38.336 38.460 0.206 0.000 0.987 210 Y HN 0.232 nan 8.280 nan 0.000 0.509 211 L N -0.299 121.113 121.223 0.315 0.000 2.046 211 L HA -0.206 4.140 4.340 0.011 0.000 0.208 211 L C 2.250 179.235 176.870 0.191 0.000 1.077 211 L CA 1.668 56.636 54.840 0.213 0.000 0.747 211 L CB -0.582 41.545 42.059 0.114 0.000 0.896 211 L HN 0.254 nan 8.230 nan 0.000 0.432 212 E N -1.015 119.276 120.200 0.151 0.000 2.150 212 E HA -0.239 4.118 4.350 0.011 0.000 0.193 212 E C 2.068 178.720 176.600 0.088 0.000 0.985 212 E CA 0.681 57.141 56.400 0.100 0.000 0.814 212 E CB -0.180 29.563 29.700 0.073 0.000 0.752 212 E HN 0.502 nan 8.360 nan 0.000 0.466 213 H N 0.100 119.178 119.070 0.013 0.000 2.319 213 H HA -0.160 4.403 4.556 0.011 0.000 0.299 213 H C 1.779 177.019 175.328 -0.147 0.000 1.092 213 H CA 1.526 57.513 56.048 -0.102 0.000 1.302 213 H CB -0.090 29.547 29.762 -0.208 0.000 1.373 213 H HN 0.131 nan 8.280 nan 0.000 0.497 214 F N 0.169 120.098 119.950 -0.035 0.000 2.113 214 F HA -0.139 4.395 4.527 0.012 0.000 0.297 214 F C 2.926 178.679 175.800 -0.078 0.000 1.103 214 F CA 0.957 58.923 58.000 -0.057 0.000 1.248 214 F CB -0.677 38.330 39.000 0.012 0.000 0.999 214 F HN -0.039 nan 8.300 nan 0.000 0.475 215 V N 0.293 120.288 119.914 0.135 0.000 2.343 215 V HA -0.296 3.831 4.120 0.011 0.000 0.247 215 V C 2.052 178.136 176.094 -0.017 0.000 1.051 215 V CA 1.954 64.288 62.300 0.056 0.000 1.036 215 V CB -0.683 31.172 31.823 0.053 0.000 0.654 215 V HN 0.324 nan 8.190 nan 0.000 0.451 216 N N 0.509 119.173 118.700 -0.061 0.000 2.309 216 N HA -0.059 4.688 4.740 0.011 0.000 0.182 216 N C 1.631 177.052 175.510 -0.148 0.000 1.018 216 N CA 1.488 54.480 53.050 -0.098 0.000 0.876 216 N CB -0.318 38.102 38.487 -0.112 0.000 0.972 216 N HN 0.518 nan 8.380 nan 0.000 0.434 217 A N -0.363 122.319 122.820 -0.230 0.000 2.218 217 A HA 0.410 4.737 4.320 0.011 0.000 0.209 217 A C 1.431 178.914 177.584 -0.168 0.000 1.168 217 A CA 0.744 52.628 52.037 -0.255 0.000 0.804 217 A CB -0.264 18.473 19.000 -0.437 0.000 0.834 217 A HN 0.274 nan 8.150 nan 0.000 0.482 218 G N -0.994 107.741 108.800 -0.108 0.000 2.147 218 G HA2 -0.207 3.760 3.960 0.011 0.000 0.244 218 G HA3 -0.207 3.760 3.960 0.011 0.000 0.244 218 G C -0.054 174.785 174.900 -0.102 0.000 1.005 218 G CA 0.325 45.380 45.100 -0.075 0.000 0.713 218 G HN 0.441 nan 8.290 nan 0.000 0.515 219 L N 1.907 123.094 121.223 -0.059 0.000 2.265 219 L HA 0.419 4.766 4.340 0.011 0.000 0.288 219 L C -1.584 175.450 176.870 0.272 0.000 1.058 219 L CA -2.252 52.613 54.840 0.041 0.000 0.809 219 L CB 1.301 43.360 42.059 0.001 0.000 1.179 219 L HN -0.065 nan 8.230 nan 0.000 0.429 220 P HA 0.184 nan 4.420 nan 0.000 0.271 220 P C -0.995 176.511 177.300 0.344 0.000 1.216 220 P CA -0.251 62.995 63.100 0.242 0.000 0.771 220 P CB 1.428 33.234 31.700 0.177 0.000 0.864 221 L N 4.487 125.824 121.223 0.189 0.000 2.472 221 L HA 0.637 4.984 4.340 0.011 0.000 0.260 221 L C -0.925 175.971 176.870 0.042 0.000 0.963 221 L CA -0.980 53.913 54.840 0.088 0.000 0.829 221 L CB 1.946 43.951 42.059 -0.090 0.000 1.348 221 L HN 0.412 nan 8.230 nan 0.000 0.408 222 I N 0.743 121.339 120.570 0.043 0.000 2.934 222 I HA 0.601 4.777 4.170 0.011 0.000 0.306 222 I C -1.041 175.108 176.117 0.054 0.000 1.110 222 I CA -0.898 60.431 61.300 0.048 0.000 1.019 222 I CB 2.260 40.306 38.000 0.076 0.000 1.227 222 I HN 0.498 nan 8.210 nan 0.000 0.434 223 I N 3.911 124.521 120.570 0.067 0.000 2.276 223 I HA 0.264 4.441 4.170 0.011 0.000 0.290 223 I C 1.398 177.633 176.117 0.197 0.000 1.109 223 I CA 0.036 61.378 61.300 0.070 0.000 1.229 223 I CB 1.216 39.193 38.000 -0.039 0.000 1.452 223 I HN 0.941 nan 8.210 nan 0.000 0.497 224 G N 5.053 114.001 108.800 0.247 0.000 2.484 224 G HA2 0.001 3.967 3.960 0.011 0.000 0.218 224 G HA3 0.001 3.967 3.960 0.011 0.000 0.218 224 G C 0.503 175.482 174.900 0.133 0.000 1.130 224 G CA 0.358 45.618 45.100 0.265 0.000 0.784 224 G HN 0.572 nan 8.290 nan 0.000 0.543 225 E N -1.212 118.990 120.200 0.003 0.000 2.352 225 E HA 0.513 4.870 4.350 0.011 0.000 0.280 225 E C -1.591 175.008 176.600 -0.002 0.000 0.930 225 E CA -0.851 55.510 56.400 -0.065 0.000 0.765 225 E CB 2.495 31.956 29.700 -0.398 0.000 1.219 225 E HN 0.166 nan 8.360 nan 0.000 0.434 226 F N -0.911 118.915 119.950 -0.208 0.000 2.693 226 F HA 0.822 5.356 4.527 0.012 0.000 0.309 226 F C -0.359 175.322 175.800 -0.200 0.000 1.129 226 F CA -0.713 57.028 58.000 -0.431 0.000 0.948 226 F CB 0.864 39.715 39.000 -0.248 0.000 1.315 226 F HN 0.493 nan 8.300 nan 0.000 0.447 227 G N -0.208 108.389 108.800 -0.338 0.000 3.217 227 G HA2 0.655 4.622 3.960 0.011 0.000 0.213 227 G HA3 0.655 4.622 3.960 0.011 0.000 0.213 227 G C -1.716 172.903 174.900 -0.468 0.000 1.294 227 G CA -0.378 44.497 45.100 -0.374 0.000 0.987 227 G HN 1.191 nan 8.290 nan 0.000 0.584 235 P HA 0.228 nan 4.420 nan 0.000 0.269 235 P C -0.988 176.341 177.300 0.049 0.000 1.209 235 P CA 0.259 63.399 63.100 0.066 0.000 0.776 235 P CB 1.064 32.806 31.700 0.070 0.000 0.876 236 D N 2.362 122.795 120.400 0.054 0.000 2.483 236 D HA -0.033 4.613 4.640 0.011 0.000 0.220 236 D C 1.397 177.722 176.300 0.040 0.000 1.173 236 D CA -0.208 53.818 54.000 0.043 0.000 0.964 236 D CB 0.251 41.071 40.800 0.034 0.000 1.046 236 D HN 0.313 nan 8.370 nan 0.000 0.517 237 E N 2.768 123.021 120.200 0.088 0.000 2.204 237 E HA -0.204 4.153 4.350 0.011 0.000 0.194 237 E C 0.396 177.030 176.600 0.058 0.000 0.989 237 E CA 0.808 57.293 56.400 0.142 0.000 0.824 237 E CB 0.024 29.935 29.700 0.351 0.000 0.756 237 E HN 0.428 nan 8.360 nan 0.000 0.477 238 D N 1.000 121.433 120.400 0.054 0.000 2.117 238 D HA -0.090 4.556 4.640 0.011 0.000 0.197 238 D C 1.724 178.017 176.300 -0.012 0.000 0.987 238 D CA 2.006 56.023 54.000 0.028 0.000 0.829 238 D CB -0.258 40.563 40.800 0.036 0.000 0.961 238 D HN 0.259 nan 8.370 nan 0.000 0.460 239 T N 1.063 115.607 114.554 -0.018 0.000 2.896 239 T HA 0.020 4.376 4.350 0.011 0.000 0.263 239 T C 2.272 176.921 174.700 -0.085 0.000 1.050 239 T CA 0.219 62.301 62.100 -0.030 0.000 1.140 239 T CB 0.007 68.872 68.868 -0.006 0.000 0.877 239 T HN 0.117 nan 8.240 nan 0.000 0.457 240 I N 1.001 121.480 120.570 -0.151 0.000 2.163 240 I HA -0.218 3.959 4.170 0.011 0.000 0.243 240 I C 2.482 178.380 176.117 -0.364 0.000 1.085 240 I CA 1.545 62.659 61.300 -0.309 0.000 1.347 240 I CB -0.342 37.340 38.000 -0.530 0.000 1.044 240 I HN 0.247 nan 8.210 nan 0.000 0.408 241 M N 0.011 119.396 119.600 -0.358 0.000 2.175 241 M HA -0.131 4.356 4.480 0.011 0.000 0.264 241 M C 2.509 178.759 176.300 -0.083 0.000 1.063 241 M CA 1.764 56.880 55.300 -0.307 0.000 1.119 241 M CB -0.447 32.004 32.600 -0.249 0.000 1.377 241 M HN 0.299 nan 8.290 nan 0.000 0.415 242 A N 0.259 123.045 122.820 -0.057 0.000 1.902 242 A HA -0.137 4.190 4.320 0.011 0.000 0.217 242 A C 2.060 179.637 177.584 -0.011 0.000 1.181 242 A CA 1.428 53.457 52.037 -0.014 0.000 0.623 242 A CB -0.460 18.535 19.000 -0.008 0.000 0.818 242 A HN 0.390 nan 8.150 nan 0.000 0.443 243 E N -0.071 120.109 120.200 -0.032 0.000 2.107 243 E HA -0.066 4.290 4.350 0.011 0.000 0.191 243 E C 2.308 178.901 176.600 -0.012 0.000 0.982 243 E CA 1.066 57.455 56.400 -0.018 0.000 0.809 243 E CB -0.524 29.164 29.700 -0.019 0.000 0.756 243 E HN 0.574 nan 8.360 nan 0.000 0.459 244 A N 1.646 124.454 122.820 -0.020 0.000 1.933 244 A HA -0.186 4.140 4.320 0.011 0.000 0.218 244 A C 2.081 179.686 177.584 0.035 0.000 1.175 244 A CA 1.241 53.295 52.037 0.028 0.000 0.628 244 A CB -0.207 18.876 19.000 0.138 0.000 0.814 244 A HN 0.037 nan 8.150 nan 0.000 0.444 245 E N -0.402 119.824 120.200 0.044 0.000 2.072 245 E HA -0.145 4.212 4.350 0.011 0.000 0.190 245 E C 2.205 178.810 176.600 0.007 0.000 0.982 245 E CA 0.918 57.332 56.400 0.025 0.000 0.803 245 E CB -0.319 29.404 29.700 0.037 0.000 0.755 245 E HN 0.659 nan 8.360 nan 0.000 0.453 246 R N 0.365 120.870 120.500 0.009 0.000 2.081 246 R HA -0.054 4.293 4.340 0.011 0.000 0.235 246 R C 2.214 178.517 176.300 0.005 0.000 1.131 246 R CA 1.052 57.156 56.100 0.007 0.000 0.960 246 R CB -0.116 30.190 30.300 0.010 0.000 0.856 246 R HN 0.126 nan 8.270 nan 0.000 0.436 247 L N 0.540 121.766 121.223 0.005 0.000 2.592 247 L HA 0.137 4.484 4.340 0.011 0.000 0.227 247 L C 0.118 176.984 176.870 -0.006 0.000 1.127 247 L CA 0.172 55.016 54.840 0.006 0.000 0.884 247 L CB 0.113 42.182 42.059 0.017 0.000 1.065 247 L HN 0.146 nan 8.230 nan 0.000 0.457 248 K N 1.213 121.601 120.400 -0.019 0.000 3.393 248 K HA -0.155 4.171 4.320 0.011 0.000 0.272 248 K C -0.759 175.805 176.600 -0.060 0.000 1.004 248 K CA 0.368 56.627 56.287 -0.046 0.000 0.764 248 K CB -1.696 30.774 32.500 -0.048 0.000 1.373 248 K HN 0.265 nan 8.250 nan 0.000 0.458 249 L N 0.112 121.307 121.223 -0.048 0.000 2.334 249 L HA 0.510 4.856 4.340 0.011 0.000 0.276 249 L C 1.229 178.052 176.870 -0.079 0.000 1.014 249 L CA -0.848 53.965 54.840 -0.046 0.000 0.815 249 L CB 1.678 43.731 42.059 -0.010 0.000 1.268 249 L HN 0.249 nan 8.230 nan 0.000 0.428 250 G N 0.943 109.684 108.800 -0.098 0.000 2.527 250 G HA2 0.367 4.334 3.960 0.011 0.000 0.248 250 G HA3 0.367 4.334 3.960 0.011 0.000 0.248 250 G C -1.303 173.589 174.900 -0.012 0.000 1.231 250 G CA 0.058 45.070 45.100 -0.146 0.000 0.838 250 G HN 0.594 nan 8.290 nan 0.000 0.570 251 Y N -1.177 119.103 120.300 -0.034 0.000 2.544 251 Y HA 0.749 5.305 4.550 0.010 0.000 0.342 251 Y C -1.049 174.929 175.900 0.129 0.000 1.062 251 Y CA -2.428 55.699 58.100 0.045 0.000 1.023 251 Y CB 1.255 39.704 38.460 -0.019 0.000 1.308 251 Y HN 0.441 nan 8.280 nan 0.000 0.457 252 I N 2.916 123.800 120.570 0.525 0.000 2.500 252 I HA 0.587 4.763 4.170 0.011 0.000 0.286 252 I C 0.281 176.575 176.117 0.296 0.000 1.063 252 I CA -1.019 60.484 61.300 0.339 0.000 1.062 252 I CB 2.092 40.225 38.000 0.223 0.000 1.223 252 I HN 1.030 nan 8.210 nan 0.000 0.435 253 G N 5.137 113.973 108.800 0.059 0.000 2.507 253 G HA2 0.234 4.201 3.960 0.011 0.000 0.271 253 G HA3 0.234 4.201 3.960 0.011 0.000 0.271 253 G C -1.511 173.412 174.900 0.039 0.000 1.189 253 G CA -0.293 44.638 45.100 -0.282 0.000 0.859 253 G HN 0.646 nan 8.290 nan 0.000 0.542 254 W N 1.940 123.252 121.300 0.019 0.000 2.532 254 W HA 0.586 5.254 4.660 0.014 0.000 0.321 254 W C -0.271 176.442 176.519 0.323 0.000 1.037 254 W CA -0.815 56.626 57.345 0.160 0.000 1.220 254 W CB 1.778 31.362 29.460 0.208 0.000 1.361 254 W HN 0.753 nan 8.180 nan 0.000 0.468 255 S N 4.428 120.077 115.700 -0.086 0.000 2.671 255 S HA 0.295 4.771 4.470 0.011 0.000 0.277 255 S C 0.324 174.774 174.600 -0.250 0.000 1.165 255 S CA -0.825 57.058 58.200 -0.529 0.000 0.822 255 S CB 1.633 63.926 63.200 -1.512 0.000 1.150 255 S HN 0.751 nan 8.310 nan 0.000 0.479 256 W N 1.351 122.416 121.300 -0.392 0.000 2.333 256 W HA 0.100 4.763 4.660 0.005 0.000 0.316 256 W C 0.620 176.852 176.519 -0.478 0.000 1.215 256 W CA 1.964 59.110 57.345 -0.330 0.000 1.278 256 W CB -0.288 29.045 29.460 -0.212 0.000 1.154 256 W HN 0.785 nan 8.180 nan 0.000 0.486 257 S N -3.115 112.179 115.700 -0.676 0.000 2.655 257 S HA 0.411 4.888 4.470 0.011 0.000 0.266 257 S C -0.093 174.027 174.600 -0.799 0.000 1.149 257 S CA 0.295 57.866 58.200 -1.048 0.000 0.818 257 S CB 0.677 62.707 63.200 -1.950 0.000 1.130 257 S HN 0.807 nan 8.310 nan 0.000 0.476 258 G N 1.682 110.094 108.800 -0.647 0.000 2.143 258 G HA2 -0.208 3.758 3.960 0.011 0.000 0.248 258 G HA3 -0.208 3.758 3.960 0.011 0.000 0.248 258 G C -0.130 174.833 174.900 0.105 0.000 0.991 258 G CA 0.243 45.216 45.100 -0.212 0.000 0.689 258 G HN 0.664 nan 8.290 nan 0.000 0.522 259 N N 0.825 119.538 118.700 0.022 0.000 2.441 259 N HA 0.439 5.185 4.740 0.011 0.000 0.251 259 N C 0.826 176.385 175.510 0.081 0.000 1.242 259 N CA 1.356 54.466 53.050 0.100 0.000 0.898 259 N CB 1.178 39.703 38.487 0.063 0.000 1.100 259 N HN 0.574 nan 8.380 nan 0.000 0.443 260 G N -1.207 107.628 108.800 0.058 0.000 3.222 260 G HA2 0.501 4.468 3.960 0.011 0.000 0.263 260 G HA3 0.501 4.468 3.960 0.011 0.000 0.263 260 G C 0.273 175.164 174.900 -0.016 0.000 1.312 260 G CA -0.080 45.032 45.100 0.020 0.000 0.934 260 G HN 0.651 nan 8.290 nan 0.000 0.577 261 G N -1.439 107.348 108.800 -0.023 0.000 2.283 261 G HA2 0.251 4.218 3.960 0.011 0.000 0.280 261 G HA3 0.251 4.218 3.960 0.011 0.000 0.280 261 G C 1.482 176.362 174.900 -0.033 0.000 1.029 261 G CA 1.399 46.480 45.100 -0.031 0.000 0.840 261 G HN 2.557 nan 8.290 nan 0.000 0.505 262 G N -3.074 105.718 108.800 -0.014 0.000 2.143 262 G HA2 -0.044 3.923 3.960 0.011 0.000 0.248 262 G HA3 -0.044 3.923 3.960 0.011 0.000 0.248 262 G C 0.584 175.480 174.900 -0.006 0.000 0.991 262 G CA 0.508 45.617 45.100 0.015 0.000 0.689 262 G HN 1.603 nan 8.290 nan 0.000 0.522 263 V N -0.095 119.732 119.914 -0.144 0.000 2.909 263 V HA 0.244 4.371 4.120 0.011 0.000 0.362 263 V C 1.708 177.495 176.094 -0.512 0.000 1.356 263 V CA 0.751 62.750 62.300 -0.502 0.000 1.195 263 V CB 0.685 32.307 31.823 -0.334 0.000 1.256 263 V HN 0.374 nan 8.190 nan 0.000 0.567 264 E N 0.501 120.574 120.200 -0.213 0.000 2.171 264 E HA -0.260 4.097 4.350 0.011 0.000 0.197 264 E C 1.742 178.325 176.600 -0.028 0.000 0.997 264 E CA 2.035 58.401 56.400 -0.057 0.000 0.810 264 E CB -0.291 29.447 29.700 0.063 0.000 0.738 264 E HN 0.960 nan 8.360 nan 0.000 0.467 265 Y N -1.006 119.341 120.300 0.078 0.000 2.651 265 Y HA 0.007 4.564 4.550 0.011 0.000 0.296 265 Y C 1.339 177.338 175.900 0.165 0.000 1.150 265 Y CA 0.450 58.620 58.100 0.118 0.000 1.348 265 Y CB -0.547 37.961 38.460 0.079 0.000 0.983 265 Y HN -0.038 nan 8.280 nan 0.000 0.555 266 L N 0.461 121.585 121.223 -0.165 0.000 2.591 266 L HA 0.105 4.452 4.340 0.011 0.000 0.228 266 L C -0.132 176.891 176.870 0.257 0.000 1.133 266 L CA -0.072 54.804 54.840 0.060 0.000 0.880 266 L CB -0.325 41.776 42.059 0.070 0.000 1.033 266 L HN 0.066 nan 8.230 nan 0.000 0.450 267 D N 0.284 120.728 120.400 0.074 0.000 2.383 267 D HA 0.071 4.718 4.640 0.011 0.000 0.252 267 D C 0.992 177.202 176.300 -0.149 0.000 1.166 267 D CA 0.371 54.294 54.000 -0.128 0.000 0.879 267 D CB 1.439 42.084 40.800 -0.259 0.000 1.164 267 D HN 0.061 nan 8.370 nan 0.000 0.462 268 M N 1.217 120.607 119.600 -0.350 0.000 2.334 268 M HA -0.013 4.473 4.480 0.011 0.000 0.266 268 M C 0.646 176.531 176.300 -0.691 0.000 1.082 268 M CA 0.639 55.647 55.300 -0.486 0.000 1.141 268 M CB 0.342 32.670 32.600 -0.453 0.000 1.380 268 M HN 0.295 nan 8.290 nan 0.000 0.440 269 V N -3.391 115.953 119.914 -0.949 0.000 2.914 269 V HA 0.459 4.586 4.120 0.011 0.000 0.314 269 V C -1.441 174.156 176.094 -0.829 0.000 1.084 269 V CA -1.294 60.430 62.300 -0.960 0.000 0.963 269 V CB 1.170 32.322 31.823 -1.118 0.000 1.025 269 V HN 0.062 nan 8.190 nan 0.000 0.432 270 Y N 2.681 122.755 120.300 -0.377 0.000 2.336 270 Y HA 0.474 5.030 4.550 0.009 0.000 0.335 270 Y C 1.232 176.972 175.900 -0.268 0.000 1.046 270 Y CA -0.354 57.580 58.100 -0.278 0.000 1.198 270 Y CB 0.418 38.784 38.460 -0.157 0.000 1.182 270 Y HN 0.879 nan 8.280 nan 0.000 0.502 271 N N 3.481 122.123 118.700 -0.096 0.000 2.727 271 N HA -0.279 4.468 4.740 0.011 0.000 0.249 271 N C -0.357 175.153 175.510 -0.000 0.000 1.048 271 N CA 1.233 54.276 53.050 -0.011 0.000 0.714 271 N CB -1.477 37.055 38.487 0.075 0.000 0.959 271 N HN 0.860 nan 8.380 nan 0.000 0.544 272 F N -2.337 117.398 119.950 -0.358 0.000 3.084 272 F HA -0.263 4.269 4.527 0.008 0.000 0.286 272 F C 0.667 176.361 175.800 -0.178 0.000 0.855 272 F CA 0.998 58.774 58.000 -0.373 0.000 1.091 272 F CB -1.194 37.394 39.000 -0.688 0.000 1.177 272 F HN 0.143 nan 8.300 nan 0.000 0.542 273 D N 0.733 121.088 120.400 -0.076 0.000 2.380 273 D HA 0.383 5.029 4.640 0.011 0.000 0.230 273 D C 1.408 177.690 176.300 -0.029 0.000 1.154 273 D CA 0.633 54.634 54.000 0.003 0.000 0.859 273 D CB 1.107 41.913 40.800 0.009 0.000 1.045 273 D HN 0.192 nan 8.370 nan 0.000 0.495 274 G N 3.318 112.196 108.800 0.129 0.000 2.485 274 G HA2 -0.244 3.722 3.960 0.011 0.000 0.221 274 G HA3 -0.244 3.722 3.960 0.011 0.000 0.221 274 G C 0.927 175.949 174.900 0.204 0.000 1.115 274 G CA 0.409 45.664 45.100 0.258 0.000 0.751 274 G HN 0.521 nan 8.290 nan 0.000 0.567 275 D N -0.566 119.896 120.400 0.103 0.000 2.339 275 D HA 0.012 4.658 4.640 0.011 0.000 0.217 275 D C 0.480 176.795 176.300 0.025 0.000 1.050 275 D CA 0.021 54.071 54.000 0.083 0.000 0.856 275 D CB 0.115 40.947 40.800 0.053 0.000 0.922 275 D HN 0.384 nan 8.370 nan 0.000 0.518 276 N N 1.085 119.771 118.700 -0.023 0.000 2.976 276 N HA 0.189 4.936 4.740 0.011 0.000 0.255 276 N C -0.667 174.772 175.510 -0.119 0.000 1.312 276 N CA -0.268 52.778 53.050 -0.005 0.000 0.897 276 N CB 0.481 39.007 38.487 0.065 0.000 1.184 276 N HN -0.101 nan 8.380 nan 0.000 0.497 277 L N 1.739 122.871 121.223 -0.153 0.000 2.397 277 L HA 0.206 4.553 4.340 0.011 0.000 0.271 277 L C 1.158 177.873 176.870 -0.258 0.000 1.148 277 L CA -0.360 54.315 54.840 -0.276 0.000 0.825 277 L CB 1.069 43.014 42.059 -0.191 0.000 1.117 277 L HN 0.435 nan 8.230 nan 0.000 0.456 278 S N 2.272 117.678 115.700 -0.491 0.000 2.655 278 S HA 0.349 4.825 4.470 0.011 0.000 0.265 278 S C -1.905 172.634 174.600 -0.101 0.000 1.240 278 S CA -1.137 56.838 58.200 -0.376 0.000 0.986 278 S CB 0.943 63.810 63.200 -0.555 0.000 0.985 278 S HN 0.404 nan 8.310 nan 0.000 0.562 279 P HA -0.074 nan 4.420 nan 0.000 0.216 279 P C 1.245 178.565 177.300 0.034 0.000 1.150 279 P CA 1.071 64.182 63.100 0.019 0.000 0.837 279 P CB -0.083 31.630 31.700 0.022 0.000 0.786 280 W N 0.554 121.705 121.300 -0.249 0.000 2.379 280 W HA -0.105 4.563 4.660 0.012 0.000 0.307 280 W C 2.002 178.420 176.519 -0.168 0.000 1.200 280 W CA 1.142 58.313 57.345 -0.290 0.000 1.297 280 W CB -0.815 28.459 29.460 -0.310 0.000 1.140 280 W HN -0.079 nan 8.180 nan 0.000 0.507 281 G N 0.874 109.522 108.800 -0.252 0.000 2.440 281 G HA2 -0.314 3.653 3.960 0.011 0.000 0.218 281 G HA3 -0.314 3.653 3.960 0.011 0.000 0.218 281 G C 1.215 176.075 174.900 -0.068 0.000 1.154 281 G CA 1.374 46.307 45.100 -0.278 0.000 0.767 281 G HN 0.325 nan 8.290 nan 0.000 0.552 282 E N 0.051 120.245 120.200 -0.010 0.000 2.077 282 E HA -0.115 4.242 4.350 0.011 0.000 0.193 282 E C 2.518 179.179 176.600 0.101 0.000 0.989 282 E CA 1.368 57.839 56.400 0.118 0.000 0.800 282 E CB -0.271 29.478 29.700 0.081 0.000 0.746 282 E HN 0.557 nan 8.360 nan 0.000 0.452 283 R N 0.632 121.152 120.500 0.033 0.000 2.070 283 R HA 0.057 4.404 4.340 0.011 0.000 0.233 283 R C 2.267 178.535 176.300 -0.052 0.000 1.137 283 R CA 1.790 57.919 56.100 0.048 0.000 0.945 283 R CB -0.801 29.588 30.300 0.148 0.000 0.845 283 R HN 0.425 nan 8.270 nan 0.000 0.430 284 I N -0.533 119.856 120.570 -0.302 0.000 2.439 284 I HA -0.141 4.035 4.170 0.011 0.000 0.251 284 I C 1.012 176.852 176.117 -0.462 0.000 1.139 284 I CA 1.054 62.062 61.300 -0.486 0.000 1.438 284 I CB 0.067 37.438 38.000 -1.049 0.000 1.085 284 I HN 0.167 nan 8.210 nan 0.000 0.427 285 F N -0.680 119.065 119.950 -0.340 0.000 2.262 285 F HA -0.048 4.488 4.527 0.015 0.000 0.292 285 F C 1.493 176.942 175.800 -0.585 0.000 1.081 285 F CA 1.058 58.743 58.000 -0.525 0.000 1.355 285 F CB -0.249 38.244 39.000 -0.845 0.000 1.069 285 F HN -0.010 nan 8.300 nan 0.000 0.506 286 Y N -0.740 119.650 120.300 0.149 0.000 2.445 286 Y HA 0.392 4.948 4.550 0.010 0.000 0.247 286 Y C 1.432 177.372 175.900 0.067 0.000 1.129 286 Y CA -0.542 57.620 58.100 0.103 0.000 1.251 286 Y CB -0.545 37.964 38.460 0.082 0.000 1.176 286 Y HN -0.137 nan 8.280 nan 0.000 0.522 287 G N 0.741 109.628 108.800 0.145 0.000 2.588 287 G HA2 0.369 4.336 3.960 0.011 0.000 0.281 287 G HA3 0.369 4.336 3.960 0.011 0.000 0.281 287 G C -2.585 172.367 174.900 0.087 0.000 1.236 287 G CA -1.474 43.691 45.100 0.108 0.000 0.969 287 G HN -0.165 nan 8.290 nan 0.000 0.504 288 P HA 0.054 nan 4.420 nan 0.000 0.262 288 P C -0.036 177.301 177.300 0.061 0.000 1.182 288 P CA 0.177 63.315 63.100 0.062 0.000 0.761 288 P CB 0.318 32.049 31.700 0.051 0.000 0.795 289 N N -0.450 118.289 118.700 0.066 0.000 2.800 289 N HA -0.139 4.608 4.740 0.011 0.000 0.250 289 N C 0.687 176.279 175.510 0.137 0.000 1.078 289 N CA 1.439 54.540 53.050 0.085 0.000 0.804 289 N CB -1.682 36.846 38.487 0.068 0.000 1.135 289 N HN 0.629 nan 8.380 nan 0.000 0.565 290 G N 0.232 109.094 108.800 0.103 0.000 2.621 290 G HA2 0.510 4.476 3.960 0.011 0.000 0.271 290 G HA3 0.510 4.476 3.960 0.011 0.000 0.271 290 G C 1.467 176.410 174.900 0.073 0.000 1.236 290 G CA -0.278 44.878 45.100 0.092 0.000 0.958 290 G HN 0.121 nan 8.290 nan 0.000 0.512 291 I N 0.621 121.187 120.570 -0.007 0.000 2.179 291 I HA -0.226 3.951 4.170 0.011 0.000 0.242 291 I C 3.138 179.255 176.117 -0.000 0.000 1.088 291 I CA 1.616 62.888 61.300 -0.047 0.000 1.357 291 I CB -0.241 37.662 38.000 -0.161 0.000 1.051 291 I HN 0.506 nan 8.210 nan 0.000 0.409 292 A N 0.595 123.417 122.820 0.003 0.000 1.972 292 A HA -0.214 4.112 4.320 0.011 0.000 0.219 292 A C 2.420 180.043 177.584 0.064 0.000 1.169 292 A CA 2.250 54.309 52.037 0.038 0.000 0.635 292 A CB -0.679 18.323 19.000 0.002 0.000 0.810 292 A HN 0.550 nan 8.150 nan 0.000 0.446 293 S N -1.568 114.168 115.700 0.060 0.000 2.503 293 S HA -0.026 4.451 4.470 0.011 0.000 0.217 293 S C 1.525 176.144 174.600 0.031 0.000 0.999 293 S CA 1.292 59.528 58.200 0.060 0.000 0.914 293 S CB -0.420 62.824 63.200 0.073 0.000 0.782 293 S HN 0.751 nan 8.310 nan 0.000 0.520 294 T N -1.554 113.005 114.554 0.009 0.000 2.955 294 T HA 0.575 4.931 4.350 0.011 0.000 0.251 294 T C 0.666 175.328 174.700 -0.063 0.000 1.002 294 T CA 0.278 62.364 62.100 -0.023 0.000 0.970 294 T CB -0.145 68.707 68.868 -0.027 0.000 1.091 294 T HN 0.474 nan 8.240 nan 0.000 0.495 295 A N 1.600 124.381 122.820 -0.066 0.000 2.425 295 A HA 0.584 4.911 4.320 0.011 0.000 0.249 295 A C 0.097 177.664 177.584 -0.028 0.000 1.084 295 A CA -0.441 51.546 52.037 -0.084 0.000 0.781 295 A CB 0.289 19.250 19.000 -0.065 0.000 1.019 295 A HN 0.496 nan 8.150 nan 0.000 0.490 296 K N 2.080 122.467 120.400 -0.022 0.000 2.345 296 K HA 0.287 4.613 4.320 0.011 0.000 0.255 296 K C -0.217 176.466 176.600 0.138 0.000 0.934 296 K CA -0.430 55.885 56.287 0.046 0.000 0.801 296 K CB 1.211 33.738 32.500 0.045 0.000 1.137 296 K HN 0.875 nan 8.250 nan 0.000 0.424 297 E N 2.519 122.812 120.200 0.155 0.000 2.415 297 E HA 0.088 4.445 4.350 0.011 0.000 0.262 297 E C -0.666 176.123 176.600 0.315 0.000 1.038 297 E CA -0.256 56.281 56.400 0.228 0.000 0.921 297 E CB 0.748 30.544 29.700 0.160 0.000 0.950 297 E HN 0.648 nan 8.360 nan 0.000 0.438 298 A N 3.187 126.239 122.820 0.386 0.000 2.498 298 A HA 0.047 4.373 4.320 0.011 0.000 0.239 298 A C 1.183 178.836 177.584 0.115 0.000 1.068 298 A CA 0.199 52.316 52.037 0.133 0.000 0.766 298 A CB 0.421 19.278 19.000 -0.238 0.000 1.003 298 A HN 0.766 nan 8.150 nan 0.000 0.497 299 V N 1.718 121.639 119.914 0.012 0.000 3.041 299 V HA -0.097 4.029 4.120 0.011 0.000 0.260 299 V C 1.735 177.784 176.094 -0.074 0.000 1.105 299 V CA 1.744 64.050 62.300 0.011 0.000 1.125 299 V CB -1.010 30.825 31.823 0.020 0.000 0.730 299 V HN 0.782 nan 8.190 nan 0.000 0.479 300 I N 0.317 120.736 120.570 -0.253 0.000 2.423 300 I HA -0.104 4.073 4.170 0.011 0.000 0.254 300 I C 1.885 177.806 176.117 -0.326 0.000 1.151 300 I CA 1.694 62.762 61.300 -0.387 0.000 1.421 300 I CB -0.412 37.170 38.000 -0.697 0.000 1.079 300 I HN 0.314 nan 8.210 nan 0.000 0.431 301 F N 0.243 120.212 119.950 0.032 0.000 2.710 301 F HA 0.298 4.833 4.527 0.014 0.000 0.298 301 F C 1.719 177.542 175.800 0.037 0.000 1.137 301 F CA 0.300 58.336 58.000 0.061 0.000 1.444 301 F CB -1.142 37.891 39.000 0.056 0.000 1.111 301 F HN 0.036 nan 8.300 nan 0.000 0.580 302 G N 0.000 108.893 108.800 0.155 0.000 5.446 302 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 302 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 302 G CA 0.000 45.162 45.100 0.103 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925