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 1yjw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 Q N 1.054 120.814 119.800 -0.067 0.000 2.348 2 Q HA 0.898 5.238 4.340 -0.000 0.000 0.271 2 Q C -1.411 174.532 176.000 -0.096 0.000 1.067 2 Q CA -0.704 55.052 55.803 -0.079 0.000 0.839 2 Q CB 2.014 30.717 28.738 -0.058 0.000 1.354 2 Q HN 0.726 nan 8.270 nan 0.000 0.447 3 A N 1.050 123.802 122.820 -0.113 0.000 2.371 3 A HA 0.714 5.034 4.320 -0.000 0.000 0.311 3 A C -0.692 176.852 177.584 -0.067 0.000 1.068 3 A CA -0.809 51.162 52.037 -0.111 0.000 0.744 3 A CB 1.368 20.250 19.000 -0.197 0.000 1.239 3 A HN 0.680 nan 8.150 nan 0.000 0.435 4 T N 3.200 117.745 114.554 -0.016 0.000 2.794 4 T HA 0.391 4.740 4.350 -0.000 0.000 0.296 4 T C 0.330 175.040 174.700 0.016 0.000 0.949 4 T CA 0.425 62.502 62.100 -0.038 0.000 1.101 4 T CB -0.170 68.667 68.868 -0.052 0.000 0.905 4 T HN 0.412 nan 8.240 nan 0.000 0.516 5 I N 3.146 123.667 120.570 -0.083 0.000 2.532 5 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 5 I C -0.665 175.386 176.117 -0.110 0.000 1.014 5 I CA -0.689 60.612 61.300 0.001 0.000 1.340 5 I CB 0.745 38.732 38.000 -0.022 0.000 1.422 5 I HN 0.549 nan 8.210 nan 0.000 0.528 6 Y N 3.226 123.514 120.300 -0.019 0.000 2.376 6 Y HA 0.212 4.762 4.550 -0.000 0.000 0.340 6 Y C 0.145 176.054 175.900 0.014 0.000 0.965 6 Y CA -1.360 56.737 58.100 -0.005 0.000 1.078 6 Y CB 1.111 39.565 38.460 -0.011 0.000 1.193 6 Y HN 0.534 nan 8.280 nan 0.000 0.452 7 D N 2.322 122.795 120.400 0.123 0.000 2.357 7 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 7 D C 0.625 177.006 176.300 0.135 0.000 1.153 7 D CA -0.321 53.740 54.000 0.101 0.000 0.918 7 D CB 1.259 42.092 40.800 0.055 0.000 1.181 7 D HN 0.656 nan 8.370 nan 0.000 0.435 8 L N 0.204 121.501 121.223 0.123 0.000 2.955 8 L HA -0.090 4.250 4.340 -0.000 0.000 0.260 8 L C 0.739 177.673 176.870 0.108 0.000 1.146 8 L CA 0.619 55.538 54.840 0.133 0.000 0.905 8 L CB -0.559 41.575 42.059 0.124 0.000 1.136 8 L HN 0.325 nan 8.230 nan 0.000 0.438 9 D N -0.428 120.034 120.400 0.104 0.000 2.479 9 D HA 0.124 4.764 4.640 -0.000 0.000 0.216 9 D C 1.522 177.886 176.300 0.106 0.000 1.110 9 D CA 0.918 54.970 54.000 0.086 0.000 0.841 9 D CB 1.204 42.043 40.800 0.065 0.000 1.040 9 D HN 0.289 nan 8.370 nan 0.000 0.505 10 G N 1.656 110.551 108.800 0.158 0.000 2.132 10 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 10 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 10 G C 0.088 175.167 174.900 0.299 0.000 0.989 10 G CA -0.357 44.877 45.100 0.222 0.000 0.676 10 G HN 0.157 nan 8.290 nan 0.000 0.522 11 N N 0.750 119.562 118.700 0.187 0.000 2.466 11 N HA 0.571 5.311 4.740 -0.000 0.000 0.294 11 N C 0.802 176.244 175.510 -0.113 0.000 1.129 11 N CA 0.314 53.403 53.050 0.065 0.000 0.931 11 N CB 1.298 39.799 38.487 0.024 0.000 1.193 11 N HN 0.497 nan 8.380 nan 0.000 0.500 12 T N -2.031 112.366 114.554 -0.262 0.000 2.795 12 T HA 0.029 4.379 4.350 -0.000 0.000 0.314 12 T C 0.168 174.704 174.700 -0.273 0.000 1.069 12 T CA 0.095 61.905 62.100 -0.484 0.000 1.071 12 T CB 0.683 69.350 68.868 -0.335 0.000 0.988 12 T HN 0.515 nan 8.240 nan 0.000 0.543 13 D N -0.009 120.233 120.400 -0.263 0.000 3.484 13 D HA 0.301 4.941 4.640 -0.000 0.000 0.315 13 D C 0.577 176.809 176.300 -0.114 0.000 1.516 13 D CA 0.626 54.544 54.000 -0.136 0.000 0.755 13 D CB -0.073 40.675 40.800 -0.087 0.000 1.306 13 D HN 1.241 nan 8.370 nan 0.000 0.615 14 G N 1.438 110.162 108.800 -0.127 0.000 2.445 14 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.212 14 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.212 14 G C -1.045 173.792 174.900 -0.105 0.000 1.217 14 G CA 0.061 45.105 45.100 -0.094 0.000 1.002 14 G HN 0.522 nan 8.290 nan 0.000 0.574 15 E N -2.412 117.742 120.200 -0.077 0.000 2.650 15 E HA 0.476 4.826 4.350 -0.000 0.000 0.297 15 E C -1.237 175.325 176.600 -0.063 0.000 1.131 15 E CA -0.916 55.439 56.400 -0.074 0.000 0.913 15 E CB 0.892 30.546 29.700 -0.076 0.000 1.181 15 E HN 1.284 nan 8.360 nan 0.000 0.440 16 V N 0.527 120.399 119.914 -0.071 0.000 3.046 16 V HA 0.383 4.503 4.120 -0.000 0.000 0.316 16 V C -0.254 175.788 176.094 -0.087 0.000 1.104 16 V CA -1.086 61.172 62.300 -0.069 0.000 1.006 16 V CB 1.813 33.596 31.823 -0.067 0.000 1.058 16 V HN 0.732 nan 8.190 nan 0.000 0.440 17 D N 2.231 122.587 120.400 -0.074 0.000 2.434 17 D HA 0.141 4.781 4.640 -0.000 0.000 0.252 17 D C -0.189 176.040 176.300 -0.118 0.000 1.185 17 D CA 0.011 53.965 54.000 -0.077 0.000 0.886 17 D CB 1.486 42.257 40.800 -0.049 0.000 1.148 17 D HN 0.357 nan 8.370 nan 0.000 0.483 18 L N 6.678 127.807 121.223 -0.157 0.000 2.456 18 L HA 0.157 4.497 4.340 -0.000 0.000 0.277 18 L C -1.983 174.801 176.870 -0.143 0.000 1.124 18 L CA -1.036 53.640 54.840 -0.272 0.000 0.880 18 L CB 0.129 42.002 42.059 -0.310 0.000 1.192 18 L HN 0.172 nan 8.230 nan 0.000 0.463 19 P HA -0.090 nan 4.420 nan 0.000 0.268 19 P C -0.121 177.276 177.300 0.162 0.000 1.189 19 P CA 0.062 63.208 63.100 0.077 0.000 0.771 19 P CB 0.659 32.451 31.700 0.154 0.000 0.822 20 D N 0.855 121.313 120.400 0.098 0.000 2.123 20 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 20 D C 1.857 178.202 176.300 0.074 0.000 0.992 20 D CA 1.637 55.681 54.000 0.073 0.000 0.833 20 D CB -0.740 40.081 40.800 0.035 0.000 0.954 20 D HN 0.308 nan 8.370 nan 0.000 0.455 21 V N -0.788 119.157 119.914 0.050 0.000 2.439 21 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 21 V C 2.027 178.036 176.094 -0.142 0.000 1.074 21 V CA 1.421 63.676 62.300 -0.075 0.000 1.076 21 V CB -1.422 30.294 31.823 -0.178 0.000 0.664 21 V HN -0.028 nan 8.190 nan 0.000 0.461 22 F N 1.155 121.067 119.950 -0.062 0.000 2.722 22 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 22 F C 2.209 177.980 175.800 -0.048 0.000 1.175 22 F CA 1.271 59.229 58.000 -0.070 0.000 1.462 22 F CB -0.534 38.396 39.000 -0.117 0.000 1.111 22 F HN 0.295 nan 8.300 nan 0.000 0.592 23 E N -1.321 118.928 120.200 0.082 0.000 2.489 23 E HA 0.056 4.406 4.350 -0.000 0.000 0.204 23 E C 0.576 177.182 176.600 0.010 0.000 1.006 23 E CA -0.026 56.401 56.400 0.046 0.000 0.936 23 E CB 0.296 30.020 29.700 0.039 0.000 1.002 23 E HN 0.057 nan 8.360 nan 0.000 0.488 24 T N 4.400 118.943 114.554 -0.018 0.000 2.933 24 T HA 0.001 4.351 4.350 -0.000 0.000 0.306 24 T C -2.234 172.453 174.700 -0.022 0.000 1.045 24 T CA -0.619 61.462 62.100 -0.031 0.000 1.143 24 T CB 0.332 69.161 68.868 -0.064 0.000 1.003 24 T HN 0.049 nan 8.240 nan 0.000 0.540 25 P HA 0.140 nan 4.420 nan 0.000 0.271 25 P C -0.154 177.139 177.300 -0.011 0.000 1.226 25 P CA -0.353 62.742 63.100 -0.008 0.000 0.765 25 P CB 0.373 32.070 31.700 -0.005 0.000 0.835 26 V N 5.081 124.992 119.914 -0.006 0.000 2.720 26 V HA -0.068 4.052 4.120 -0.000 0.000 0.307 26 V C 1.361 177.452 176.094 -0.004 0.000 1.071 26 V CA 0.936 63.233 62.300 -0.005 0.000 1.199 26 V CB -0.545 31.281 31.823 0.005 0.000 0.900 26 V HN 0.581 nan 8.190 nan 0.000 0.494 27 R N 2.809 123.305 120.500 -0.007 0.000 2.653 27 R HA 0.236 4.576 4.340 -0.000 0.000 0.269 27 R C 1.361 177.659 176.300 -0.003 0.000 1.603 27 R CA 0.497 56.594 56.100 -0.005 0.000 1.671 27 R CB 0.349 30.643 30.300 -0.009 0.000 1.300 27 R HN 0.888 nan 8.270 nan 0.000 0.668 28 S N 0.068 115.769 115.700 0.002 0.000 2.381 28 S HA -0.317 4.153 4.470 -0.000 0.000 0.230 28 S C 1.599 176.201 174.600 0.003 0.000 1.052 28 S CA 1.810 60.012 58.200 0.004 0.000 1.068 28 S CB -0.354 62.851 63.200 0.008 0.000 0.918 28 S HN 0.675 nan 8.310 nan 0.000 0.448 29 D N 2.241 122.642 120.400 0.002 0.000 2.123 29 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 29 D C 2.092 178.392 176.300 -0.000 0.000 0.992 29 D CA 1.368 55.369 54.000 0.001 0.000 0.833 29 D CB -0.634 40.166 40.800 0.001 0.000 0.954 29 D HN 0.524 nan 8.370 nan 0.000 0.455 30 L N 0.067 121.288 121.223 -0.002 0.000 2.072 30 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 30 L C 2.939 179.807 176.870 -0.004 0.000 1.079 30 L CA 0.557 55.395 54.840 -0.004 0.000 0.752 30 L CB -0.318 41.737 42.059 -0.007 0.000 0.906 30 L HN -0.018 nan 8.230 nan 0.000 0.436 31 I N 0.175 120.743 120.570 -0.004 0.000 2.127 31 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 31 I C 2.611 178.729 176.117 0.001 0.000 1.075 31 I CA 1.652 62.950 61.300 -0.003 0.000 1.334 31 I CB -0.903 37.096 38.000 -0.001 0.000 1.040 31 I HN 0.287 nan 8.210 nan 0.000 0.405 32 G N 0.536 109.337 108.800 0.003 0.000 2.462 32 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 32 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 32 G C 1.704 176.606 174.900 0.003 0.000 1.121 32 G CA 0.826 45.929 45.100 0.004 0.000 0.758 32 G HN 0.345 nan 8.290 nan 0.000 0.559 33 K N 0.396 120.797 120.400 0.002 0.000 2.062 33 K HA 0.176 4.496 4.320 -0.000 0.000 0.205 33 K C 2.786 179.387 176.600 0.001 0.000 1.051 33 K CA 1.071 57.359 56.287 0.001 0.000 0.941 33 K CB -0.263 32.237 32.500 0.000 0.000 0.719 33 K HN 0.173 nan 8.250 nan 0.000 0.440 34 A N 0.592 123.412 122.820 0.000 0.000 1.902 34 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 34 A C 2.202 179.787 177.584 0.002 0.000 1.181 34 A CA 1.528 53.565 52.037 0.000 0.000 0.623 34 A CB -0.594 18.404 19.000 -0.002 0.000 0.818 34 A HN 0.169 nan 8.150 nan 0.000 0.443 35 V N -0.277 119.639 119.914 0.003 0.000 2.358 35 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 35 V C 2.610 178.708 176.094 0.006 0.000 1.047 35 V CA 2.138 64.441 62.300 0.005 0.000 1.035 35 V CB -0.747 31.080 31.823 0.007 0.000 0.658 35 V HN 0.590 nan 8.190 nan 0.000 0.452 36 R N -0.133 120.370 120.500 0.006 0.000 2.081 36 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 36 R C 2.293 178.598 176.300 0.007 0.000 1.131 36 R CA 1.629 57.733 56.100 0.007 0.000 0.960 36 R CB -0.363 29.941 30.300 0.006 0.000 0.856 36 R HN 0.526 nan 8.270 nan 0.000 0.436 37 A N 0.342 123.165 122.820 0.006 0.000 1.897 37 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 37 A C 2.276 179.865 177.584 0.008 0.000 1.181 37 A CA 1.381 53.422 52.037 0.007 0.000 0.620 37 A CB -0.607 18.396 19.000 0.005 0.000 0.821 37 A HN 0.467 nan 8.150 nan 0.000 0.443 38 A N -0.688 122.137 122.820 0.007 0.000 1.933 38 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 38 A C 2.120 179.709 177.584 0.010 0.000 1.175 38 A CA 1.724 53.766 52.037 0.008 0.000 0.628 38 A CB -0.516 18.488 19.000 0.007 0.000 0.814 38 A HN 0.649 nan 8.150 nan 0.000 0.444 39 Q N -0.970 118.836 119.800 0.010 0.000 2.123 39 Q HA -0.008 4.332 4.340 -0.000 0.000 0.199 39 Q C 2.397 178.405 176.000 0.013 0.000 0.966 39 Q CA 1.168 56.977 55.803 0.011 0.000 0.845 39 Q CB -0.291 28.453 28.738 0.010 0.000 0.907 39 Q HN 0.687 nan 8.270 nan 0.000 0.439 40 A N 1.241 124.069 122.820 0.014 0.000 1.929 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 40 A C 1.652 179.248 177.584 0.020 0.000 1.176 40 A CA 1.060 53.108 52.037 0.018 0.000 0.628 40 A CB -0.316 18.695 19.000 0.017 0.000 0.816 40 A HN 0.282 nan 8.150 nan 0.000 0.444 41 N N 0.112 118.822 118.700 0.016 0.000 2.520 41 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 41 N C 1.525 177.045 175.510 0.017 0.000 1.068 41 N CA 1.352 54.412 53.050 0.015 0.000 0.911 41 N CB -0.189 38.305 38.487 0.012 0.000 0.961 41 N HN 0.808 nan 8.380 nan 0.000 0.446 42 R N -0.412 120.099 120.500 0.017 0.000 2.308 42 R HA 0.232 4.572 4.340 -0.000 0.000 0.202 42 R C 0.189 176.502 176.300 0.022 0.000 0.898 42 R CA -0.299 55.811 56.100 0.017 0.000 1.046 42 R CB 0.126 30.434 30.300 0.014 0.000 1.026 42 R HN -0.260 nan 8.270 nan 0.000 0.512 43 K N 2.574 122.990 120.400 0.027 0.000 2.489 43 K HA 0.025 4.345 4.320 -0.000 0.000 0.278 43 K C -0.353 176.278 176.600 0.052 0.000 1.000 43 K CA 0.505 56.814 56.287 0.037 0.000 1.012 43 K CB 0.599 33.127 32.500 0.047 0.000 0.903 43 K HN 0.226 nan 8.250 nan 0.000 0.485 44 Q N 1.599 121.435 119.800 0.059 0.000 2.235 44 Q HA 0.159 4.499 4.340 -0.000 0.000 0.250 44 Q C -0.637 175.451 176.000 0.146 0.000 0.909 44 Q CA -0.794 55.055 55.803 0.077 0.000 0.910 44 Q CB 1.144 29.916 28.738 0.057 0.000 1.223 44 Q HN 0.471 nan 8.270 nan 0.000 0.432 45 D N 1.515 121.987 120.400 0.120 0.000 2.414 45 D HA 0.156 4.796 4.640 -0.000 0.000 0.242 45 D C -0.685 175.737 176.300 0.203 0.000 1.129 45 D CA 0.641 54.714 54.000 0.122 0.000 0.885 45 D CB 0.422 41.246 40.800 0.041 0.000 1.198 45 D HN 0.375 nan 8.370 nan 0.000 0.437 46 Y N -1.144 119.157 120.300 0.002 0.000 2.818 46 Y HA 0.755 5.305 4.550 -0.000 0.000 0.322 46 Y C -0.171 175.730 175.900 0.002 0.000 1.323 46 Y CA -1.163 56.939 58.100 0.003 0.000 1.090 46 Y CB 1.330 39.792 38.460 0.003 0.000 1.328 46 Y HN 0.530 nan 8.280 nan 0.000 0.482 47 G N 0.389 109.215 108.800 0.043 0.000 2.343 47 G HA2 0.422 4.382 3.960 -0.000 0.000 0.298 47 G HA3 0.422 4.382 3.960 -0.000 0.000 0.298 47 G C -1.279 173.639 174.900 0.029 0.000 1.644 47 G CA -0.590 44.465 45.100 -0.074 0.000 0.958 47 G HN 1.226 nan 8.290 nan 0.000 0.702 48 S N 0.612 116.324 115.700 0.020 0.000 2.608 48 S HA 0.497 4.967 4.470 -0.000 0.000 0.261 48 S C 0.248 174.854 174.600 0.009 0.000 1.314 48 S CA -0.245 57.972 58.200 0.029 0.000 0.992 48 S CB 1.492 64.707 63.200 0.026 0.000 0.935 48 S HN 0.801 nan 8.310 nan 0.000 0.564 49 D N 0.727 121.141 120.400 0.022 0.000 2.487 49 D HA -0.016 4.624 4.640 -0.000 0.000 0.243 49 D C 1.155 177.452 176.300 -0.005 0.000 1.154 49 D CA 0.118 54.135 54.000 0.028 0.000 0.876 49 D CB 0.576 41.410 40.800 0.056 0.000 1.161 49 D HN 0.569 nan 8.370 nan 0.000 0.478 50 E N 3.112 123.285 120.200 -0.045 0.000 2.147 50 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 50 E C 0.792 177.220 176.600 -0.286 0.000 1.005 50 E CA 1.297 57.584 56.400 -0.189 0.000 0.810 50 E CB -0.109 29.429 29.700 -0.271 0.000 0.736 50 E HN 0.675 nan 8.360 nan 0.000 0.460 51 Y N -0.261 120.035 120.300 -0.006 0.000 2.607 51 Y HA 0.342 4.892 4.550 -0.000 0.000 0.266 51 Y C 0.542 176.438 175.900 -0.007 0.000 1.178 51 Y CA -0.466 57.629 58.100 -0.008 0.000 1.226 51 Y CB 0.594 39.050 38.460 -0.007 0.000 1.144 51 Y HN -0.143 nan 8.280 nan 0.000 0.528 52 A N 0.527 123.405 122.820 0.096 0.000 2.515 52 A HA 0.414 4.734 4.320 -0.000 0.000 0.263 52 A C 1.513 179.127 177.584 0.050 0.000 1.096 52 A CA 0.913 52.989 52.037 0.065 0.000 0.769 52 A CB -0.870 18.153 19.000 0.038 0.000 1.040 52 A HN 0.907 nan 8.150 nan 0.000 0.505 53 G N 1.453 110.284 108.800 0.052 0.000 2.176 53 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.253 53 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.253 53 G C 0.545 175.472 174.900 0.045 0.000 0.979 53 G CA 0.494 45.615 45.100 0.036 0.000 0.641 53 G HN 0.792 nan 8.290 nan 0.000 0.530 54 L N -0.696 120.578 121.223 0.084 0.000 2.590 54 L HA 0.308 4.648 4.340 -0.000 0.000 0.227 54 L C 1.689 178.605 176.870 0.076 0.000 1.099 54 L CA -0.210 54.693 54.840 0.104 0.000 0.872 54 L CB 0.255 42.440 42.059 0.210 0.000 1.088 54 L HN 0.067 nan 8.230 nan 0.000 0.479 55 R N 0.595 121.123 120.500 0.048 0.000 3.688 55 R HA 0.145 4.485 4.340 -0.000 0.000 0.194 55 R C -0.242 176.052 176.300 -0.010 0.000 1.677 55 R CA 0.208 56.303 56.100 -0.007 0.000 1.351 55 R CB -0.166 30.123 30.300 -0.018 0.000 1.338 55 R HN -0.085 nan 8.270 nan 0.000 0.731 56 T N -0.336 114.212 114.554 -0.010 0.000 2.977 56 T HA 0.274 4.624 4.350 -0.000 0.000 0.345 56 T C -2.345 172.342 174.700 -0.021 0.000 1.562 56 T CA -1.218 60.873 62.100 -0.015 0.000 1.090 56 T CB 1.551 70.414 68.868 -0.008 0.000 1.383 56 T HN 0.191 nan 8.240 nan 0.000 0.484 57 P HA 0.361 nan 4.420 nan 0.000 0.261 57 P C 0.456 177.724 177.300 -0.054 0.000 1.268 57 P CA -0.068 63.009 63.100 -0.038 0.000 0.833 57 P CB -0.202 31.475 31.700 -0.039 0.000 1.231 58 A N 1.080 123.869 122.820 -0.052 0.000 2.616 58 A HA -0.115 4.205 4.320 -0.000 0.000 0.242 58 A C 0.382 177.905 177.584 -0.103 0.000 0.987 58 A CA 0.920 52.913 52.037 -0.074 0.000 0.800 58 A CB -0.319 18.653 19.000 -0.048 0.000 0.883 58 A HN 0.300 nan 8.150 nan 0.000 0.496 59 E N 0.475 120.570 120.200 -0.175 0.000 2.378 59 E HA 0.529 4.879 4.350 -0.000 0.000 0.265 59 E C -0.862 175.567 176.600 -0.285 0.000 0.932 59 E CA -0.728 55.548 56.400 -0.208 0.000 0.795 59 E CB 2.087 31.645 29.700 -0.237 0.000 1.296 59 E HN 0.577 nan 8.360 nan 0.000 0.438 60 S N 0.660 116.227 115.700 -0.223 0.000 2.433 60 S HA 0.244 4.714 4.470 -0.000 0.000 0.310 60 S C 0.362 174.835 174.600 -0.211 0.000 1.097 60 S CA -0.522 57.574 58.200 -0.175 0.000 1.103 60 S CB 0.059 63.228 63.200 -0.051 0.000 0.992 60 S HN 0.474 nan 8.310 nan 0.000 0.469 61 F N 4.281 124.191 119.950 -0.067 0.000 2.307 61 F HA 0.126 4.653 4.527 -0.000 0.000 0.301 61 F C 2.003 177.706 175.800 -0.161 0.000 1.076 61 F CA 1.093 59.042 58.000 -0.085 0.000 1.383 61 F CB -0.502 38.463 39.000 -0.059 0.000 1.055 61 F HN 0.958 nan 8.300 nan 0.000 0.526 62 G N -0.286 108.433 108.800 -0.135 0.000 2.584 62 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.229 62 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.229 62 G C -0.219 174.400 174.900 -0.469 0.000 1.320 62 G CA -0.467 44.320 45.100 -0.522 0.000 0.891 62 G HN 0.217 nan 8.290 nan 0.000 0.573 63 S N 0.334 115.830 115.700 -0.340 0.000 2.592 63 S HA 0.586 5.056 4.470 -0.000 0.000 0.271 63 S C 1.290 175.888 174.600 -0.004 0.000 1.326 63 S CA 1.272 59.457 58.200 -0.025 0.000 1.024 63 S CB 1.209 64.461 63.200 0.087 0.000 0.921 63 S HN 2.494 nan 8.310 nan 0.000 0.527 64 G N 1.712 110.525 108.800 0.022 0.000 2.705 64 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.193 64 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.193 64 G C 0.372 175.262 174.900 -0.017 0.000 1.015 64 G CA -0.145 44.956 45.100 0.002 0.000 0.743 64 G HN 0.685 nan 8.290 nan 0.000 0.476 65 R N 0.631 121.117 120.500 -0.024 0.000 2.629 65 R HA 0.529 4.869 4.340 -0.000 0.000 0.386 65 R C 1.243 177.527 176.300 -0.025 0.000 1.071 65 R CA 0.412 56.480 56.100 -0.054 0.000 1.104 65 R CB 0.378 30.596 30.300 -0.136 0.000 1.370 65 R HN 1.401 nan 8.270 nan 0.000 0.574 66 G N 1.410 110.217 108.800 0.010 0.000 2.323 66 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 66 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 66 G C -0.454 174.465 174.900 0.031 0.000 1.040 66 G CA 0.455 45.568 45.100 0.022 0.000 0.942 66 G HN 0.525 nan 8.290 nan 0.000 0.506 67 Q N -0.993 118.845 119.800 0.063 0.000 2.372 67 Q HA 0.694 5.033 4.340 -0.000 0.000 0.273 67 Q C 0.344 176.438 176.000 0.157 0.000 1.078 67 Q CA -0.305 55.547 55.803 0.082 0.000 0.806 67 Q CB 1.867 30.643 28.738 0.063 0.000 1.332 67 Q HN 0.999 nan 8.270 nan 0.000 0.435 68 A N 1.911 124.807 122.820 0.127 0.000 2.531 68 A HA 0.015 4.335 4.320 -0.000 0.000 0.236 68 A C -0.604 177.131 177.584 0.252 0.000 1.062 68 A CA 0.262 52.383 52.037 0.140 0.000 0.760 68 A CB -0.067 18.976 19.000 0.071 0.000 0.995 68 A HN 0.847 nan 8.150 nan 0.000 0.501 69 H N 1.338 120.436 119.070 0.045 0.000 3.460 69 H HA 0.270 4.826 4.556 -0.000 0.000 0.238 69 H C -0.582 174.767 175.328 0.036 0.000 1.752 69 H CA -0.519 55.558 56.048 0.048 0.000 1.503 69 H CB -0.444 29.338 29.762 0.033 0.000 1.830 69 H HN 0.310 nan 8.280 nan 0.000 0.614 70 V N 3.367 123.373 119.914 0.153 0.000 2.483 70 V HA 0.197 4.317 4.120 -0.000 0.000 0.295 70 V C -2.055 174.073 176.094 0.056 0.000 1.035 70 V CA -2.389 59.964 62.300 0.088 0.000 0.896 70 V CB 1.861 33.730 31.823 0.076 0.000 0.986 70 V HN 0.413 nan 8.190 nan 0.000 0.447 71 P HA 0.298 nan 4.420 nan 0.000 0.271 71 P C -0.749 176.536 177.300 -0.025 0.000 1.220 71 P CA 0.001 63.081 63.100 -0.033 0.000 0.768 71 P CB 0.418 32.100 31.700 -0.029 0.000 0.848 72 K N 2.362 122.719 120.400 -0.072 0.000 2.435 72 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 72 K C -1.406 175.156 176.600 -0.064 0.000 0.954 72 K CA -0.978 55.298 56.287 -0.019 0.000 0.820 72 K CB 2.160 34.720 32.500 0.099 0.000 1.292 72 K HN 0.191 nan 8.250 nan 0.000 0.436 73 L N 2.127 123.345 121.223 -0.009 0.000 2.476 73 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 73 L C -1.278 175.608 176.870 0.027 0.000 0.965 73 L CA 0.159 54.992 54.840 -0.012 0.000 0.845 73 L CB 1.441 43.487 42.059 -0.022 0.000 1.259 73 L HN 0.659 nan 8.230 nan 0.000 0.403 74 D N 4.328 124.755 120.400 0.046 0.000 2.746 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 74 D C 1.125 177.467 176.300 0.071 0.000 1.129 74 D CA 1.579 55.613 54.000 0.055 0.000 0.691 74 D CB -1.023 39.796 40.800 0.032 0.000 1.077 74 D HN 1.235 nan 8.370 nan 0.000 0.432 75 G N -0.451 108.419 108.800 0.117 0.000 2.196 75 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.268 75 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.268 75 G C 0.477 175.429 174.900 0.086 0.000 0.975 75 G CA 0.889 46.059 45.100 0.117 0.000 0.648 75 G HN 0.564 nan 8.290 nan 0.000 0.538 76 R N 0.621 121.160 120.500 0.066 0.000 2.407 76 R HA 0.704 5.043 4.340 -0.000 0.000 0.303 76 R C 0.574 176.901 176.300 0.045 0.000 0.981 76 R CA 0.336 56.465 56.100 0.047 0.000 0.905 76 R CB 1.043 31.361 30.300 0.031 0.000 1.099 76 R HN 0.537 nan 8.270 nan 0.000 0.459 77 A N 3.525 126.370 122.820 0.042 0.000 2.388 77 A HA 0.539 4.858 4.320 -0.000 0.000 0.257 77 A C -0.252 177.344 177.584 0.021 0.000 1.095 77 A CA -0.058 52.001 52.037 0.036 0.000 0.791 77 A CB 0.523 19.546 19.000 0.039 0.000 1.029 77 A HN 0.795 nan 8.150 nan 0.000 0.489 78 R N -0.426 120.081 120.500 0.012 0.000 2.810 78 R HA 0.624 4.964 4.340 -0.000 0.000 0.266 78 R C 0.935 177.236 176.300 0.003 0.000 1.061 78 R CA -0.255 55.849 56.100 0.006 0.000 0.943 78 R CB 1.050 31.351 30.300 0.002 0.000 1.237 78 R HN 0.972 nan 8.270 nan 0.000 0.459 79 R N -0.596 119.906 120.500 0.004 0.000 1.206 79 R HA -0.231 4.109 4.340 -0.000 0.000 0.020 79 R C -0.078 176.220 176.300 -0.002 0.000 0.960 79 R CA 2.066 58.168 56.100 0.003 0.000 1.963 79 R CB -1.966 28.335 30.300 0.001 0.000 0.163 79 R HN 0.439 nan 8.270 nan 0.000 0.724 80 V N 0.029 119.941 119.914 -0.004 0.000 2.752 80 V HA 0.017 4.137 4.120 -0.000 0.000 0.306 80 V C -1.494 174.594 176.094 -0.010 0.000 1.099 80 V CA 0.076 62.371 62.300 -0.008 0.000 1.240 80 V CB 0.540 32.362 31.823 -0.001 0.000 0.887 80 V HN 0.365 nan 8.190 nan 0.000 0.499 81 P HA -0.195 nan 4.420 nan 0.000 0.217 81 P C 1.558 178.852 177.300 -0.009 0.000 1.148 81 P CA 1.804 64.890 63.100 -0.024 0.000 0.828 81 P CB -0.040 31.633 31.700 -0.045 0.000 0.783 82 Q N -0.909 118.889 119.800 -0.004 0.000 2.444 82 Q HA 0.129 4.469 4.340 -0.000 0.000 0.206 82 Q C 0.324 176.328 176.000 0.008 0.000 0.948 82 Q CA 0.272 56.077 55.803 0.003 0.000 0.946 82 Q CB -0.166 28.575 28.738 0.005 0.000 1.027 82 Q HN 0.046 nan 8.270 nan 0.000 0.513 83 A N 1.041 123.866 122.820 0.007 0.000 2.305 83 A HA 0.521 4.841 4.320 -0.000 0.000 0.322 83 A C -0.178 177.412 177.584 0.011 0.000 1.187 83 A CA -0.652 51.392 52.037 0.012 0.000 0.825 83 A CB 1.279 20.287 19.000 0.014 0.000 1.164 83 A HN 0.118 nan 8.150 nan 0.000 0.498 84 V N 4.186 124.107 119.914 0.013 0.000 2.557 84 V HA 0.097 4.217 4.120 -0.000 0.000 0.301 84 V C 0.539 176.640 176.094 0.012 0.000 1.026 84 V CA 0.567 62.874 62.300 0.012 0.000 1.137 84 V CB 0.126 31.956 31.823 0.013 0.000 0.917 84 V HN 1.028 nan 8.190 nan 0.000 0.484 85 K N 1.252 121.659 120.400 0.011 0.000 3.470 85 K HA -0.130 4.190 4.320 -0.000 0.000 0.305 85 K C 0.511 177.118 176.600 0.011 0.000 1.363 85 K CA 1.045 57.339 56.287 0.012 0.000 0.927 85 K CB -1.874 30.634 32.500 0.013 0.000 1.355 85 K HN 1.015 nan 8.250 nan 0.000 0.466 86 G N 1.203 110.009 108.800 0.009 0.000 2.528 86 G HA2 0.449 4.408 3.960 -0.000 0.000 0.289 86 G HA3 0.449 4.408 3.960 -0.000 0.000 0.289 86 G C 0.192 175.093 174.900 0.002 0.000 1.192 86 G CA -0.448 44.655 45.100 0.005 0.000 0.921 86 G HN 0.313 nan 8.290 nan 0.000 0.512 87 R N -0.820 119.677 120.500 -0.004 0.000 2.734 87 R HA 0.326 4.666 4.340 -0.000 0.000 0.266 87 R C 0.114 176.399 176.300 -0.025 0.000 1.044 87 R CA -0.195 55.897 56.100 -0.012 0.000 1.128 87 R CB 0.413 30.699 30.300 -0.023 0.000 1.010 87 R HN 0.267 nan 8.270 nan 0.000 0.461 88 S N 1.332 117.018 115.700 -0.025 0.000 2.448 88 S HA 0.256 4.726 4.470 -0.000 0.000 0.279 88 S C 1.368 175.928 174.600 -0.066 0.000 1.195 88 S CA 0.030 58.215 58.200 -0.026 0.000 1.051 88 S CB 0.770 63.967 63.200 -0.005 0.000 0.948 88 S HN 0.723 nan 8.310 nan 0.000 0.493 89 A N 5.073 127.834 122.820 -0.098 0.000 1.870 89 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 89 A C 0.925 178.273 177.584 -0.393 0.000 1.224 89 A CA 1.556 53.446 52.037 -0.244 0.000 0.650 89 A CB -0.548 18.320 19.000 -0.221 0.000 0.836 89 A HN 0.924 nan 8.150 nan 0.000 0.454 90 H N -0.686 118.375 119.070 -0.014 0.000 2.448 90 H HA 0.336 4.892 4.556 -0.000 0.000 0.237 90 H C -2.525 172.791 175.328 -0.020 0.000 1.391 90 H CA -1.591 54.445 56.048 -0.021 0.000 1.477 90 H CB 0.176 29.928 29.762 -0.017 0.000 1.520 90 H HN 0.499 nan 8.280 nan 0.000 0.502 91 P HA 0.302 nan 4.420 nan 0.000 0.279 91 P C -2.713 174.582 177.300 -0.008 0.000 1.276 91 P CA -1.653 61.462 63.100 0.026 0.000 0.801 91 P CB 0.674 32.376 31.700 0.003 0.000 1.127 92 P HA 0.213 nan 4.420 nan 0.000 0.269 92 P C -0.487 176.693 177.300 -0.200 0.000 1.215 92 P CA 0.319 63.316 63.100 -0.172 0.000 0.780 92 P CB 0.350 31.922 31.700 -0.214 0.000 0.898 93 K N 0.671 120.916 120.400 -0.258 0.000 2.426 93 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 93 K C 0.760 177.235 176.600 -0.209 0.000 0.941 93 K CA -0.630 55.548 56.287 -0.182 0.000 0.808 93 K CB 1.491 33.923 32.500 -0.114 0.000 1.265 93 K HN 0.172 nan 8.250 nan 0.000 0.432 94 T N 1.369 115.841 114.554 -0.136 0.000 2.857 94 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 94 T C 1.000 175.653 174.700 -0.078 0.000 1.048 94 T CA 1.493 63.533 62.100 -0.100 0.000 1.139 94 T CB -0.011 68.824 68.868 -0.054 0.000 0.874 94 T HN 0.541 nan 8.240 nan 0.000 0.455 95 E N 1.391 121.550 120.200 -0.070 0.000 2.209 95 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 95 E C 0.999 177.567 176.600 -0.053 0.000 0.993 95 E CA 0.602 56.971 56.400 -0.052 0.000 0.819 95 E CB -0.173 29.499 29.700 -0.047 0.000 0.745 95 E HN 0.424 nan 8.360 nan 0.000 0.477 96 K N 1.955 122.310 120.400 -0.075 0.000 2.451 96 K HA -0.064 4.256 4.320 -0.000 0.000 0.280 96 K C -0.485 176.086 176.600 -0.048 0.000 1.020 96 K CA -0.108 56.138 56.287 -0.068 0.000 1.008 96 K CB 0.425 32.866 32.500 -0.099 0.000 0.917 96 K HN -0.152 nan 8.250 nan 0.000 0.478 97 D N 4.136 124.518 120.400 -0.031 0.000 2.339 97 D HA 0.089 4.729 4.640 -0.000 0.000 0.241 97 D C -0.231 176.065 176.300 -0.008 0.000 1.183 97 D CA -0.129 53.861 54.000 -0.016 0.000 0.859 97 D CB 0.718 41.511 40.800 -0.012 0.000 1.067 97 D HN 0.524 nan 8.370 nan 0.000 0.484 98 R N 1.796 122.298 120.500 0.004 0.000 2.515 98 R HA 0.155 4.495 4.340 -0.000 0.000 0.294 98 R C 0.450 176.761 176.300 0.019 0.000 1.021 98 R CA -0.379 55.732 56.100 0.018 0.000 1.081 98 R CB 0.327 30.652 30.300 0.042 0.000 1.263 98 R HN 0.371 nan 8.270 nan 0.000 0.557 99 S N 0.073 115.780 115.700 0.012 0.000 2.608 99 S HA 0.552 5.022 4.470 -0.000 0.000 0.291 99 S C -0.151 174.454 174.600 0.008 0.000 1.146 99 S CA -0.789 57.418 58.200 0.011 0.000 1.043 99 S CB 1.312 64.517 63.200 0.009 0.000 1.037 99 S HN 0.102 nan 8.310 nan 0.000 0.520 100 L N 2.018 123.245 121.223 0.008 0.000 2.362 100 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 100 L C -0.717 176.156 176.870 0.004 0.000 0.998 100 L CA -0.864 53.979 54.840 0.005 0.000 0.820 100 L CB 1.745 43.807 42.059 0.006 0.000 1.270 100 L HN 0.644 nan 8.230 nan 0.000 0.415 101 D N 2.227 122.629 120.400 0.002 0.000 2.348 101 D HA 0.661 5.301 4.640 -0.000 0.000 0.249 101 D C -0.964 175.337 176.300 0.001 0.000 1.110 101 D CA -0.013 53.988 54.000 0.002 0.000 0.967 101 D CB 1.591 42.391 40.800 0.001 0.000 1.139 101 D HN 0.092 nan 8.370 nan 0.000 0.466 102 L N 1.846 123.070 121.223 0.001 0.000 2.737 102 L HA 0.253 4.593 4.340 -0.000 0.000 0.261 102 L C -1.497 175.373 176.870 -0.001 0.000 0.949 102 L CA -0.602 54.238 54.840 0.000 0.000 0.952 102 L CB 1.254 43.313 42.059 0.000 0.000 1.337 102 L HN 0.265 nan 8.230 nan 0.000 0.430 103 N N 3.552 122.251 118.700 -0.001 0.000 2.294 103 N HA -0.070 4.670 4.740 -0.000 0.000 0.263 103 N C 0.652 176.161 175.510 -0.002 0.000 1.281 103 N CA 0.340 53.389 53.050 -0.001 0.000 0.846 103 N CB 0.842 39.328 38.487 -0.002 0.000 1.061 103 N HN 0.627 nan 8.380 nan 0.000 0.478 104 D N 2.835 123.234 120.400 -0.001 0.000 2.149 104 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 104 D C 1.340 177.638 176.300 -0.003 0.000 1.001 104 D CA 1.516 55.515 54.000 -0.002 0.000 0.849 104 D CB 0.310 41.110 40.800 -0.001 0.000 0.939 104 D HN 0.534 nan 8.370 nan 0.000 0.449 105 K N 0.601 120.999 120.400 -0.004 0.000 2.002 105 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 105 K C 2.167 178.763 176.600 -0.006 0.000 1.048 105 K CA 0.893 57.177 56.287 -0.005 0.000 0.930 105 K CB -0.123 32.374 32.500 -0.004 0.000 0.714 105 K HN 0.131 nan 8.250 nan 0.000 0.438 106 E N 0.630 120.826 120.200 -0.005 0.000 2.118 106 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 106 E C 2.196 178.792 176.600 -0.007 0.000 0.992 106 E CA 1.083 57.480 56.400 -0.006 0.000 0.804 106 E CB 0.121 29.819 29.700 -0.004 0.000 0.741 106 E HN 0.155 nan 8.360 nan 0.000 0.458 107 R N 0.168 120.665 120.500 -0.006 0.000 2.073 107 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 107 R C 2.270 178.564 176.300 -0.010 0.000 1.120 107 R CA 1.495 57.591 56.100 -0.006 0.000 0.967 107 R CB 0.035 30.332 30.300 -0.004 0.000 0.862 107 R HN 0.224 nan 8.270 nan 0.000 0.436 108 Q N 0.293 120.087 119.800 -0.010 0.000 2.119 108 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 108 Q C 2.074 178.062 176.000 -0.020 0.000 0.972 108 Q CA 1.115 56.910 55.803 -0.013 0.000 0.847 108 Q CB -0.124 28.608 28.738 -0.010 0.000 0.903 108 Q HN 0.219 nan 8.270 nan 0.000 0.433 109 L N 0.746 121.959 121.223 -0.018 0.000 2.083 109 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 109 L C 2.106 178.960 176.870 -0.027 0.000 1.083 109 L CA 2.037 56.863 54.840 -0.022 0.000 0.752 109 L CB -0.778 41.271 42.059 -0.016 0.000 0.899 109 L HN 0.111 nan 8.230 nan 0.000 0.433 110 A N -1.204 121.604 122.820 -0.021 0.000 1.930 110 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 110 A C 2.220 179.787 177.584 -0.028 0.000 1.175 110 A CA 1.715 53.740 52.037 -0.021 0.000 0.627 110 A CB -0.949 18.043 19.000 -0.013 0.000 0.815 110 A HN 0.314 nan 8.150 nan 0.000 0.443 111 V N -0.061 119.836 119.914 -0.030 0.000 2.307 111 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 111 V C 2.615 178.670 176.094 -0.064 0.000 1.045 111 V CA 2.270 64.549 62.300 -0.036 0.000 1.024 111 V CB -0.843 30.964 31.823 -0.027 0.000 0.651 111 V HN 0.525 nan 8.190 nan 0.000 0.449 112 R N -0.015 120.442 120.500 -0.073 0.000 2.073 112 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 112 R C 2.704 178.925 176.300 -0.130 0.000 1.134 112 R CA 1.636 57.667 56.100 -0.115 0.000 0.952 112 R CB -0.631 29.616 30.300 -0.087 0.000 0.850 112 R HN 0.451 nan 8.270 nan 0.000 0.433 113 S N 0.248 115.899 115.700 -0.082 0.000 2.368 113 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 113 S C 2.034 176.594 174.600 -0.067 0.000 1.029 113 S CA 1.117 59.277 58.200 -0.068 0.000 0.988 113 S CB -0.160 63.017 63.200 -0.039 0.000 0.838 113 S HN 0.440 nan 8.310 nan 0.000 0.462 114 A N 1.209 123.995 122.820 -0.057 0.000 1.972 114 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 114 A C 2.069 179.619 177.584 -0.057 0.000 1.169 114 A CA 1.343 53.356 52.037 -0.039 0.000 0.635 114 A CB -0.719 18.266 19.000 -0.026 0.000 0.810 114 A HN 0.519 nan 8.150 nan 0.000 0.446 115 L N -0.383 120.767 121.223 -0.121 0.000 2.056 115 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 115 L C 2.804 179.492 176.870 -0.302 0.000 1.078 115 L CA 2.004 56.710 54.840 -0.223 0.000 0.749 115 L CB -1.167 40.658 42.059 -0.390 0.000 0.901 115 L HN 0.378 nan 8.230 nan 0.000 0.433 116 A N -0.794 121.867 122.820 -0.264 0.000 1.902 116 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 116 A C 2.384 179.965 177.584 -0.004 0.000 1.181 116 A CA 1.575 53.529 52.037 -0.139 0.000 0.623 116 A CB -1.003 17.940 19.000 -0.096 0.000 0.818 116 A HN 0.464 nan 8.150 nan 0.000 0.443 117 A N -0.767 122.047 122.820 -0.011 0.000 2.131 117 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 117 A C 2.129 179.738 177.584 0.042 0.000 1.158 117 A CA 2.136 54.185 52.037 0.020 0.000 0.665 117 A CB -1.131 17.877 19.000 0.014 0.000 0.795 117 A HN 0.466 nan 8.150 nan 0.000 0.460 118 T N 0.048 114.642 114.554 0.068 0.000 2.821 118 T HA 0.053 4.403 4.350 -0.000 0.000 0.267 118 T C 1.903 176.663 174.700 0.099 0.000 1.046 118 T CA 1.251 63.414 62.100 0.105 0.000 1.139 118 T CB -0.242 68.777 68.868 0.251 0.000 0.871 118 T HN 0.584 nan 8.240 nan 0.000 0.454 119 A N 1.101 124.015 122.820 0.157 0.000 2.259 119 A HA 0.095 4.415 4.320 -0.000 0.000 0.208 119 A C 0.834 178.444 177.584 0.043 0.000 1.201 119 A CA 0.039 52.131 52.037 0.091 0.000 0.824 119 A CB -0.110 18.980 19.000 0.150 0.000 0.838 119 A HN 0.289 nan 8.150 nan 0.000 0.485 120 D N 0.307 120.735 120.400 0.046 0.000 2.443 120 D HA 0.514 5.154 4.640 -0.000 0.000 0.221 120 D C 1.233 177.569 176.300 0.060 0.000 1.097 120 D CA 0.409 54.437 54.000 0.046 0.000 0.865 120 D CB 1.217 42.046 40.800 0.048 0.000 1.034 120 D HN 0.100 nan 8.370 nan 0.000 0.511 121 A N 4.301 127.164 122.820 0.072 0.000 1.958 121 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 121 A C 1.713 179.416 177.584 0.198 0.000 1.178 121 A CA 1.545 53.672 52.037 0.150 0.000 0.642 121 A CB -0.099 18.991 19.000 0.150 0.000 0.816 121 A HN 0.590 nan 8.150 nan 0.000 0.453 122 D N -0.354 120.118 120.400 0.120 0.000 2.103 122 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 122 D C 2.063 178.428 176.300 0.107 0.000 0.978 122 D CA 0.959 55.019 54.000 0.100 0.000 0.829 122 D CB -0.313 40.524 40.800 0.061 0.000 0.981 122 D HN 0.445 nan 8.370 nan 0.000 0.464 123 L N 0.887 122.166 121.223 0.092 0.000 1.989 123 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 123 L C 2.660 179.607 176.870 0.128 0.000 1.071 123 L CA 0.931 55.824 54.840 0.087 0.000 0.749 123 L CB -0.426 41.672 42.059 0.065 0.000 0.890 123 L HN -0.060 nan 8.230 nan 0.000 0.431 124 V N 0.012 120.011 119.914 0.142 0.000 2.324 124 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 124 V C 2.692 179.005 176.094 0.365 0.000 1.060 124 V CA 1.979 64.390 62.300 0.185 0.000 1.042 124 V CB -1.144 30.690 31.823 0.018 0.000 0.650 124 V HN 0.545 nan 8.190 nan 0.000 0.450 125 A N -0.453 122.591 122.820 0.373 0.000 1.969 125 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 125 A C 2.024 179.691 177.584 0.139 0.000 1.169 125 A CA 1.818 54.006 52.037 0.251 0.000 0.635 125 A CB -0.497 18.540 19.000 0.062 0.000 0.810 125 A HN 0.561 nan 8.150 nan 0.000 0.445 126 D N -0.751 119.720 120.400 0.119 0.000 2.149 126 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 126 D C 2.024 178.369 176.300 0.075 0.000 0.972 126 D CA 0.923 54.967 54.000 0.072 0.000 0.835 126 D CB -0.299 40.536 40.800 0.058 0.000 0.966 126 D HN 0.480 nan 8.370 nan 0.000 0.476 127 R N -0.033 120.539 120.500 0.120 0.000 2.159 127 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 127 R C 1.290 177.604 176.300 0.023 0.000 1.131 127 R CA 1.628 57.788 56.100 0.101 0.000 0.982 127 R CB 0.076 30.497 30.300 0.202 0.000 0.868 127 R HN 0.313 nan 8.270 nan 0.000 0.453 128 G N -1.581 107.248 108.800 0.047 0.000 2.336 128 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.194 128 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.194 128 G C -0.510 174.374 174.900 -0.026 0.000 0.999 128 G CA -0.017 45.063 45.100 -0.033 0.000 0.669 128 G HN 0.485 nan 8.290 nan 0.000 0.482 129 H N 1.714 120.857 119.070 0.123 0.000 2.972 129 H HA 0.432 4.988 4.556 -0.000 0.000 0.343 129 H C 0.082 175.547 175.328 0.228 0.000 1.054 129 H CA 0.749 56.908 56.048 0.185 0.000 1.412 129 H CB 0.632 30.530 29.762 0.227 0.000 1.385 129 H HN 0.088 nan 8.280 nan 0.000 0.600 130 E N 3.485 123.863 120.200 0.297 0.000 2.134 130 E HA 0.292 4.642 4.350 -0.000 0.000 0.278 130 E C -0.849 175.912 176.600 0.269 0.000 0.959 130 E CA -0.439 56.045 56.400 0.140 0.000 0.783 130 E CB 0.963 30.695 29.700 0.054 0.000 1.095 130 E HN 0.511 nan 8.360 nan 0.000 0.399 131 F N -0.665 119.300 119.950 0.024 0.000 2.744 131 F HA 0.419 4.946 4.527 -0.000 0.000 0.311 131 F C -0.964 174.839 175.800 0.005 0.000 1.144 131 F CA -1.049 56.956 58.000 0.008 0.000 0.938 131 F CB 1.384 40.378 39.000 -0.010 0.000 1.292 131 F HN -0.033 nan 8.300 nan 0.000 0.444 132 D N 2.520 123.000 120.400 0.133 0.000 2.456 132 D HA 0.335 4.975 4.640 -0.000 0.000 0.287 132 D C -0.869 175.515 176.300 0.140 0.000 1.186 132 D CA -0.001 54.027 54.000 0.047 0.000 0.916 132 D CB 1.251 42.068 40.800 0.028 0.000 1.029 132 D HN 0.736 nan 8.370 nan 0.000 0.498 133 R N 0.643 121.291 120.500 0.247 0.000 2.733 133 R HA 0.223 4.563 4.340 -0.000 0.000 0.272 133 R C -0.781 175.649 176.300 0.217 0.000 1.029 133 R CA -0.436 55.787 56.100 0.205 0.000 0.888 133 R CB 1.617 32.019 30.300 0.170 0.000 1.251 133 R HN -0.129 nan 8.270 nan 0.000 0.464 134 D N 0.201 120.678 120.400 0.127 0.000 2.597 134 D HA 0.064 4.704 4.640 -0.000 0.000 0.261 134 D C -0.423 175.922 176.300 0.074 0.000 1.023 134 D CA 0.546 54.611 54.000 0.109 0.000 0.927 134 D CB 0.545 41.388 40.800 0.071 0.000 1.168 134 D HN 0.436 nan 8.370 nan 0.000 0.491 135 E N 0.734 120.958 120.200 0.040 0.000 2.374 135 E HA 0.427 4.777 4.350 -0.000 0.000 0.260 135 E C -0.526 176.038 176.600 -0.060 0.000 1.101 135 E CA -0.249 56.150 56.400 -0.001 0.000 0.907 135 E CB 2.374 32.084 29.700 0.017 0.000 1.014 135 E HN -0.227 nan 8.360 nan 0.000 0.427 136 V N 2.413 122.274 119.914 -0.089 0.000 2.963 136 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 136 V C -2.573 173.454 176.094 -0.113 0.000 1.559 136 V CA -1.527 60.687 62.300 -0.144 0.000 0.959 136 V CB 2.259 33.958 31.823 -0.206 0.000 1.202 136 V HN 0.593 nan 8.190 nan 0.000 0.447 137 P HA 0.126 nan 4.420 nan 0.000 0.270 137 P C -0.447 176.778 177.300 -0.125 0.000 1.227 137 P CA 0.193 63.250 63.100 -0.071 0.000 0.788 137 P CB 0.754 32.505 31.700 0.085 0.000 0.926 138 V N 2.237 122.067 119.914 -0.139 0.000 2.408 138 V HA 0.084 4.204 4.120 -0.000 0.000 0.267 138 V C 0.671 176.701 176.094 -0.108 0.000 1.047 138 V CA -0.315 61.870 62.300 -0.191 0.000 0.937 138 V CB 0.969 32.617 31.823 -0.291 0.000 0.999 138 V HN 0.235 nan 8.190 nan 0.000 0.472 139 V N 6.345 126.228 119.914 -0.052 0.000 2.539 139 V HA 0.582 4.702 4.120 -0.000 0.000 0.292 139 V C 0.075 176.205 176.094 0.059 0.000 1.045 139 V CA -0.321 61.983 62.300 0.007 0.000 0.945 139 V CB 1.750 33.566 31.823 -0.010 0.000 0.993 139 V HN 0.592 nan 8.190 nan 0.000 0.464 140 V N 2.461 122.393 119.914 0.029 0.000 3.078 140 V HA 0.496 4.616 4.120 -0.000 0.000 0.311 140 V C 0.117 176.262 176.094 0.085 0.000 1.138 140 V CA -0.713 61.619 62.300 0.053 0.000 1.007 140 V CB 2.697 34.476 31.823 -0.074 0.000 1.045 140 V HN 1.012 nan 8.190 nan 0.000 0.432 141 S N 0.389 116.157 115.700 0.113 0.000 2.568 141 S HA 0.045 4.515 4.470 -0.000 0.000 0.282 141 S C 0.564 175.252 174.600 0.146 0.000 1.338 141 S CA -0.061 58.204 58.200 0.108 0.000 1.045 141 S CB 0.473 63.732 63.200 0.099 0.000 0.873 141 S HN 0.730 nan 8.310 nan 0.000 0.516 142 D N 0.866 121.339 120.400 0.121 0.000 2.354 142 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 142 D C 0.819 177.206 176.300 0.144 0.000 0.970 142 D CA 0.940 55.022 54.000 0.136 0.000 0.905 142 D CB -0.256 40.599 40.800 0.093 0.000 0.903 142 D HN 0.602 nan 8.370 nan 0.000 0.508 143 D N -0.669 119.810 120.400 0.131 0.000 2.392 143 D HA -0.133 4.506 4.640 -0.000 0.000 0.228 143 D C 1.531 177.911 176.300 0.134 0.000 1.003 143 D CA 0.099 54.162 54.000 0.104 0.000 0.917 143 D CB -0.206 40.645 40.800 0.085 0.000 0.890 143 D HN 0.281 nan 8.370 nan 0.000 0.532 144 F N 1.903 121.881 119.950 0.047 0.000 2.146 144 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 144 F C 1.974 177.793 175.800 0.031 0.000 1.096 144 F CA 1.144 59.174 58.000 0.050 0.000 1.275 144 F CB 0.058 39.107 39.000 0.080 0.000 1.008 144 F HN -0.146 nan 8.300 nan 0.000 0.480 145 E N -0.091 120.109 120.200 -0.001 0.000 2.267 145 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 145 E C 1.403 177.906 176.600 -0.161 0.000 0.998 145 E CA 1.249 57.581 56.400 -0.114 0.000 0.830 145 E CB -0.228 29.487 29.700 0.025 0.000 0.751 145 E HN 0.563 nan 8.360 nan 0.000 0.491 146 D N 0.220 120.550 120.400 -0.116 0.000 2.305 146 D HA 0.021 4.661 4.640 -0.000 0.000 0.206 146 D C 0.933 177.153 176.300 -0.133 0.000 0.974 146 D CA 0.127 54.069 54.000 -0.097 0.000 0.871 146 D CB 0.232 41.005 40.800 -0.044 0.000 0.947 146 D HN 0.114 nan 8.370 nan 0.000 0.516 147 L N 0.680 121.787 121.223 -0.194 0.000 2.536 147 L HA -0.116 4.224 4.340 -0.000 0.000 0.294 147 L C 1.496 178.252 176.870 -0.189 0.000 1.257 147 L CA -0.021 54.706 54.840 -0.189 0.000 0.850 147 L CB 0.839 42.740 42.059 -0.264 0.000 1.105 147 L HN -0.160 nan 8.230 nan 0.000 0.517 148 V N -0.928 118.905 119.914 -0.134 0.000 3.103 148 V HA 0.085 4.205 4.120 -0.000 0.000 0.229 148 V C 0.302 176.335 176.094 -0.102 0.000 1.304 148 V CA 0.127 62.358 62.300 -0.115 0.000 1.298 148 V CB 0.335 32.110 31.823 -0.080 0.000 1.093 148 V HN 0.569 nan 8.190 nan 0.000 0.489 149 K N 1.610 121.962 120.400 -0.079 0.000 2.339 149 K HA 0.271 4.591 4.320 -0.000 0.000 0.286 149 K C 1.136 177.695 176.600 -0.068 0.000 1.050 149 K CA 0.153 56.402 56.287 -0.062 0.000 0.956 149 K CB 1.085 33.560 32.500 -0.042 0.000 0.990 149 K HN 0.193 nan 8.250 nan 0.000 0.475 150 T N 2.722 117.237 114.554 -0.066 0.000 2.624 150 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 150 T C 1.694 176.376 174.700 -0.030 0.000 1.041 150 T CA 1.415 63.477 62.100 -0.062 0.000 1.159 150 T CB 0.059 68.899 68.868 -0.047 0.000 0.863 150 T HN 0.486 nan 8.240 nan 0.000 0.434 151 Q N 0.783 120.571 119.800 -0.020 0.000 2.118 151 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 151 Q C 2.289 178.286 176.000 -0.004 0.000 0.998 151 Q CA 1.810 57.607 55.803 -0.010 0.000 0.872 151 Q CB -0.433 28.297 28.738 -0.014 0.000 0.925 151 Q HN 0.682 nan 8.270 nan 0.000 0.414 152 E N -0.238 119.956 120.200 -0.010 0.000 2.058 152 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 152 E C 2.100 178.723 176.600 0.038 0.000 0.997 152 E CA 1.385 57.788 56.400 0.005 0.000 0.801 152 E CB -0.014 29.680 29.700 -0.008 0.000 0.746 152 E HN 0.128 nan 8.360 nan 0.000 0.450 153 V N 0.850 120.786 119.914 0.037 0.000 2.594 153 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 153 V C 2.230 178.405 176.094 0.135 0.000 1.069 153 V CA 1.078 63.448 62.300 0.116 0.000 1.082 153 V CB -0.385 31.473 31.823 0.058 0.000 0.680 153 V HN 0.132 nan 8.190 nan 0.000 0.469 154 V N -0.066 119.895 119.914 0.080 0.000 2.237 154 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 154 V C 2.566 178.670 176.094 0.017 0.000 1.046 154 V CA 2.377 64.719 62.300 0.070 0.000 1.007 154 V CB -0.803 31.020 31.823 0.002 0.000 0.638 154 V HN 0.570 nan 8.190 nan 0.000 0.445 155 S N 0.263 115.963 115.700 0.000 0.000 2.359 155 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 155 S C 1.935 176.557 174.600 0.037 0.000 1.039 155 S CA 2.119 60.317 58.200 -0.004 0.000 1.042 155 S CB -0.643 62.561 63.200 0.007 0.000 0.915 155 S HN 0.439 nan 8.310 nan 0.000 0.439 156 L N 1.786 123.056 121.223 0.078 0.000 2.021 156 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 156 L C 1.946 178.868 176.870 0.087 0.000 1.074 156 L CA 1.735 56.636 54.840 0.102 0.000 0.760 156 L CB -0.669 41.490 42.059 0.167 0.000 0.889 156 L HN 0.324 nan 8.230 nan 0.000 0.433 157 L N -1.079 120.218 121.223 0.124 0.000 2.291 157 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 157 L C 2.379 179.318 176.870 0.115 0.000 1.120 157 L CA 0.873 55.792 54.840 0.132 0.000 0.799 157 L CB -0.487 41.716 42.059 0.240 0.000 0.925 157 L HN 0.388 nan 8.230 nan 0.000 0.446 158 E N 0.245 120.488 120.200 0.071 0.000 2.170 158 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 158 E C 2.275 178.897 176.600 0.038 0.000 0.981 158 E CA 0.851 57.275 56.400 0.040 0.000 0.830 158 E CB -0.005 29.658 29.700 -0.061 0.000 0.775 158 E HN 0.449 nan 8.360 nan 0.000 0.470 159 A N 1.006 123.846 122.820 0.033 0.000 2.067 159 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 159 A C 1.950 179.548 177.584 0.025 0.000 1.158 159 A CA 0.780 52.839 52.037 0.037 0.000 0.661 159 A CB -0.228 18.802 19.000 0.050 0.000 0.801 159 A HN 0.129 nan 8.150 nan 0.000 0.452 160 L N -1.275 119.945 121.223 -0.005 0.000 2.640 160 L HA 0.117 4.457 4.340 -0.000 0.000 0.230 160 L C -0.306 176.551 176.870 -0.023 0.000 1.123 160 L CA 0.097 54.891 54.840 -0.076 0.000 0.900 160 L CB -0.219 41.731 42.059 -0.180 0.000 1.146 160 L HN 0.286 nan 8.230 nan 0.000 0.484 161 D N -0.170 120.253 120.400 0.037 0.000 2.907 161 D HA -0.137 4.503 4.640 -0.000 0.000 0.226 161 D C 0.811 177.179 176.300 0.114 0.000 1.141 161 D CA 0.588 54.634 54.000 0.077 0.000 0.779 161 D CB -1.340 39.502 40.800 0.069 0.000 1.095 161 D HN 0.177 nan 8.370 nan 0.000 0.430 162 V N -0.742 119.233 119.914 0.101 0.000 3.556 162 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 162 V C 1.852 178.022 176.094 0.127 0.000 1.422 162 V CA 0.554 62.913 62.300 0.098 0.000 1.038 162 V CB 0.328 32.139 31.823 -0.020 0.000 0.850 162 V HN 0.289 nan 8.190 nan 0.000 0.437 163 H N 2.064 121.175 119.070 0.069 0.000 2.421 163 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 163 H C 2.146 177.523 175.328 0.081 0.000 1.087 163 H CA 1.746 57.840 56.048 0.078 0.000 1.330 163 H CB 0.058 29.859 29.762 0.065 0.000 1.388 163 H HN 0.366 nan 8.280 nan 0.000 0.526 164 A N 0.436 123.294 122.820 0.063 0.000 1.927 164 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 164 A C 2.236 179.802 177.584 -0.030 0.000 1.185 164 A CA 2.203 54.250 52.037 0.016 0.000 0.639 164 A CB -0.977 18.063 19.000 0.066 0.000 0.820 164 A HN 0.654 nan 8.150 nan 0.000 0.451 165 D N -0.469 119.952 120.400 0.035 0.000 2.190 165 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 165 D C 1.624 177.914 176.300 -0.015 0.000 0.992 165 D CA 1.376 55.417 54.000 0.067 0.000 0.854 165 D CB -0.202 40.696 40.800 0.163 0.000 0.936 165 D HN 0.550 nan 8.370 nan 0.000 0.462 166 I N 0.070 120.563 120.570 -0.130 0.000 2.617 166 I HA -0.129 4.041 4.170 -0.000 0.000 0.256 166 I C 1.347 177.354 176.117 -0.184 0.000 1.167 166 I CA 0.589 61.790 61.300 -0.164 0.000 1.469 166 I CB -0.151 37.704 38.000 -0.242 0.000 1.098 166 I HN -0.053 nan 8.210 nan 0.000 0.436 167 D N 0.719 120.975 120.400 -0.239 0.000 2.264 167 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 167 D C 2.135 178.405 176.300 -0.051 0.000 0.966 167 D CA 0.737 54.670 54.000 -0.111 0.000 0.864 167 D CB -0.142 40.622 40.800 -0.059 0.000 0.933 167 D HN 0.265 nan 8.370 nan 0.000 0.499 168 R N 0.639 121.111 120.500 -0.047 0.000 2.057 168 R HA 0.028 4.368 4.340 -0.000 0.000 0.229 168 R C 1.740 178.027 176.300 -0.023 0.000 1.136 168 R CA 1.228 57.312 56.100 -0.026 0.000 0.952 168 R CB -0.080 30.208 30.300 -0.019 0.000 0.848 168 R HN 0.033 nan 8.270 nan 0.000 0.430 169 A N 0.385 123.192 122.820 -0.022 0.000 2.252 169 A HA -0.061 4.259 4.320 -0.000 0.000 0.207 169 A C 0.370 177.949 177.584 -0.008 0.000 1.194 169 A CA 0.561 52.591 52.037 -0.011 0.000 0.809 169 A CB -0.251 18.751 19.000 0.004 0.000 0.814 169 A HN 0.416 nan 8.150 nan 0.000 0.482 170 D N 0.877 121.269 120.400 -0.014 0.000 3.057 170 D HA 0.250 4.890 4.640 -0.000 0.000 0.246 170 D C -0.546 175.753 176.300 -0.002 0.000 1.238 170 D CA 0.175 54.171 54.000 -0.007 0.000 0.949 170 D CB -0.302 40.494 40.800 -0.005 0.000 1.086 170 D HN 0.474 nan 8.370 nan 0.000 0.487 171 E N 0.302 120.502 120.200 0.001 0.000 2.428 171 E HA 0.127 4.477 4.350 -0.000 0.000 0.307 171 E C -0.776 175.837 176.600 0.022 0.000 0.902 171 E CA -0.687 55.719 56.400 0.010 0.000 0.799 171 E CB 1.076 30.783 29.700 0.011 0.000 1.351 171 E HN 0.240 nan 8.360 nan 0.000 0.392 172 T N 0.175 114.748 114.554 0.032 0.000 2.910 172 T HA 0.308 4.658 4.350 -0.000 0.000 0.293 172 T C 0.063 174.833 174.700 0.117 0.000 1.015 172 T CA -0.705 61.440 62.100 0.074 0.000 1.094 172 T CB 1.658 70.566 68.868 0.065 0.000 0.968 172 T HN 0.301 nan 8.240 nan 0.000 0.521 173 K N 2.747 123.219 120.400 0.121 0.000 2.206 173 K HA 0.423 4.743 4.320 -0.000 0.000 0.264 173 K C -0.778 175.874 176.600 0.087 0.000 0.967 173 K CA -0.871 55.467 56.287 0.084 0.000 0.844 173 K CB 0.907 33.433 32.500 0.043 0.000 1.099 173 K HN 0.703 nan 8.250 nan 0.000 0.441 174 I N 5.798 126.385 120.570 0.028 0.000 2.269 174 I HA 0.091 4.261 4.170 -0.000 0.000 0.293 174 I C 0.188 176.252 176.117 -0.088 0.000 1.106 174 I CA -0.476 60.765 61.300 -0.098 0.000 1.248 174 I CB 0.713 38.636 38.000 -0.129 0.000 1.444 174 I HN 0.538 nan 8.210 nan 0.000 0.497 175 K N 4.304 124.649 120.400 -0.091 0.000 2.542 175 K HA 0.178 4.498 4.320 -0.000 0.000 0.276 175 K C 0.268 176.829 176.600 -0.066 0.000 0.963 175 K CA -0.162 56.087 56.287 -0.063 0.000 0.975 175 K CB 0.415 32.881 32.500 -0.057 0.000 0.901 175 K HN 0.647 nan 8.250 nan 0.000 0.506 176 A N 1.425 124.218 122.820 -0.045 0.000 2.309 176 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 176 A C 0.350 177.911 177.584 -0.039 0.000 1.165 176 A CA 0.313 52.326 52.037 -0.040 0.000 0.821 176 A CB 0.588 19.571 19.000 -0.028 0.000 1.102 176 A HN 0.826 nan 8.150 nan 0.000 0.500 177 G N 0.732 109.508 108.800 -0.040 0.000 2.570 177 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 177 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 177 G C 0.081 174.955 174.900 -0.043 0.000 1.257 177 G CA -0.111 44.967 45.100 -0.037 0.000 0.846 177 G HN 0.767 nan 8.290 nan 0.000 0.627 178 Q N -0.023 119.755 119.800 -0.037 0.000 2.541 178 Q HA 0.008 4.348 4.340 -0.000 0.000 0.215 178 Q C 2.550 178.524 176.000 -0.043 0.000 0.977 178 Q CA 1.063 56.843 55.803 -0.039 0.000 0.934 178 Q CB -0.152 28.567 28.738 -0.032 0.000 0.988 178 Q HN 0.985 nan 8.270 nan 0.000 0.521 179 G N 0.579 109.352 108.800 -0.045 0.000 2.462 179 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 179 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 179 G C 1.376 176.247 174.900 -0.047 0.000 1.121 179 G CA 1.050 46.123 45.100 -0.044 0.000 0.758 179 G HN 0.396 nan 8.290 nan 0.000 0.559 180 S N 1.311 116.974 115.700 -0.061 0.000 2.359 180 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 180 S C 2.623 177.192 174.600 -0.051 0.000 1.038 180 S CA 1.884 60.038 58.200 -0.076 0.000 1.051 180 S CB -0.644 62.499 63.200 -0.095 0.000 0.944 180 S HN 0.710 nan 8.310 nan 0.000 0.433 181 A N 0.835 123.629 122.820 -0.042 0.000 2.272 181 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 181 A C 1.801 179.371 177.584 -0.024 0.000 1.183 181 A CA 0.859 52.878 52.037 -0.030 0.000 0.719 181 A CB -0.433 18.551 19.000 -0.027 0.000 0.771 181 A HN 0.687 nan 8.150 nan 0.000 0.484 182 R N -1.707 118.777 120.500 -0.027 0.000 2.629 182 R HA 0.319 4.659 4.340 -0.000 0.000 0.386 182 R C 0.945 177.237 176.300 -0.013 0.000 1.071 182 R CA 0.353 56.439 56.100 -0.022 0.000 1.104 182 R CB 0.196 30.477 30.300 -0.032 0.000 1.370 182 R HN 0.563 nan 8.270 nan 0.000 0.574 183 G N 2.108 110.904 108.800 -0.006 0.000 2.143 183 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.249 183 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.249 183 G C 0.383 175.295 174.900 0.021 0.000 0.981 183 G CA -0.118 44.990 45.100 0.013 0.000 0.665 183 G HN 0.357 nan 8.290 nan 0.000 0.528 184 R N -0.172 120.327 120.500 -0.002 0.000 2.865 184 R HA 0.333 4.673 4.340 -0.000 0.000 0.370 184 R C 1.638 177.921 176.300 -0.029 0.000 1.168 184 R CA 0.059 56.161 56.100 0.003 0.000 1.058 184 R CB 0.418 30.712 30.300 -0.009 0.000 1.419 184 R HN 0.335 nan 8.270 nan 0.000 0.580 185 K N 0.496 120.857 120.400 -0.065 0.000 2.057 185 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 185 K C -0.194 176.200 176.600 -0.344 0.000 1.049 185 K CA 1.453 57.579 56.287 -0.268 0.000 0.931 185 K CB 0.179 32.401 32.500 -0.463 0.000 0.714 185 K HN 0.094 nan 8.250 nan 0.000 0.440 186 Y N -0.557 119.740 120.300 -0.006 0.000 2.602 186 Y HA 0.424 4.974 4.550 -0.000 0.000 0.330 186 Y C -0.057 175.840 175.900 -0.005 0.000 1.114 186 Y CA -1.152 56.945 58.100 -0.005 0.000 1.182 186 Y CB 1.323 39.781 38.460 -0.003 0.000 1.305 186 Y HN 0.024 nan 8.280 nan 0.000 0.502 187 R N 0.389 120.996 120.500 0.178 0.000 2.712 187 R HA 0.786 5.126 4.340 -0.000 0.000 0.272 187 R C -1.882 174.462 176.300 0.073 0.000 1.032 187 R CA -1.062 55.093 56.100 0.091 0.000 0.874 187 R CB 1.907 32.238 30.300 0.051 0.000 1.256 187 R HN 0.863 nan 8.270 nan 0.000 0.468 188 R N 0.327 120.852 120.500 0.042 0.000 2.692 188 R HA 0.574 4.914 4.340 -0.000 0.000 0.269 188 R C -2.846 173.461 176.300 0.011 0.000 1.030 188 R CA -1.952 54.164 56.100 0.026 0.000 0.882 188 R CB 1.173 31.486 30.300 0.022 0.000 1.250 188 R HN 0.524 nan 8.270 nan 0.000 0.465 189 P HA 0.090 nan 4.420 nan 0.000 0.268 189 P C -0.958 176.335 177.300 -0.011 0.000 1.208 189 P CA -0.095 62.993 63.100 -0.021 0.000 0.777 189 P CB 0.651 32.329 31.700 -0.037 0.000 0.875 190 A N 1.949 124.756 122.820 -0.021 0.000 2.289 190 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 190 A C 0.866 178.475 177.584 0.042 0.000 1.208 190 A CA 0.031 52.081 52.037 0.021 0.000 0.845 190 A CB -0.023 18.997 19.000 0.033 0.000 1.125 190 A HN 0.587 nan 8.150 nan 0.000 0.517 191 S N 3.382 119.141 115.700 0.099 0.000 3.884 191 S HA 0.600 5.070 4.470 -0.000 0.000 0.212 191 S C 0.397 175.109 174.600 0.186 0.000 1.037 191 S CA -0.458 57.842 58.200 0.166 0.000 1.611 191 S CB -0.595 62.670 63.200 0.108 0.000 0.898 191 S HN 0.552 nan 8.310 nan 0.000 0.672 192 I N 1.906 122.526 120.570 0.084 0.000 2.696 192 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 192 I C -0.462 175.598 176.117 -0.095 0.000 1.129 192 I CA -0.378 60.848 61.300 -0.124 0.000 1.410 192 I CB 0.679 38.489 38.000 -0.316 0.000 1.399 192 I HN 0.424 nan 8.210 nan 0.000 0.579 193 L N 6.844 127.910 121.223 -0.262 0.000 2.313 193 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 193 L C -1.372 175.295 176.870 -0.338 0.000 1.013 193 L CA 0.141 54.892 54.840 -0.149 0.000 0.816 193 L CB 0.887 42.852 42.059 -0.157 0.000 1.236 193 L HN 0.228 nan 8.230 nan 0.000 0.419 194 F N 5.225 125.114 119.950 -0.100 0.000 2.332 194 F HA 0.493 5.019 4.527 -0.000 0.000 0.368 194 F C -0.115 175.619 175.800 -0.109 0.000 1.110 194 F CA -0.705 57.238 58.000 -0.096 0.000 1.087 194 F CB 1.578 40.623 39.000 0.074 0.000 1.235 194 F HN 0.135 nan 8.300 nan 0.000 0.470 195 V N 3.346 123.176 119.914 -0.140 0.000 2.350 195 V HA 0.471 4.591 4.120 -0.000 0.000 0.276 195 V C 0.270 176.372 176.094 0.013 0.000 1.028 195 V CA -0.555 61.655 62.300 -0.149 0.000 0.860 195 V CB 0.956 32.495 31.823 -0.472 0.000 0.990 195 V HN 0.871 nan 8.190 nan 0.000 0.453 196 T N 1.086 115.701 114.554 0.102 0.000 2.844 196 T HA 0.461 4.811 4.350 -0.000 0.000 0.274 196 T C 0.899 175.666 174.700 0.111 0.000 0.991 196 T CA 0.144 62.338 62.100 0.157 0.000 0.983 196 T CB 1.869 70.856 68.868 0.197 0.000 1.310 196 T HN 0.410 nan 8.240 nan 0.000 0.596 197 S N -0.983 114.783 115.700 0.109 0.000 2.620 197 S HA 0.074 4.544 4.470 -0.000 0.000 0.234 197 S C 1.305 175.943 174.600 0.062 0.000 1.064 197 S CA 0.349 58.600 58.200 0.085 0.000 0.920 197 S CB -0.537 62.715 63.200 0.087 0.000 0.826 197 S HN 0.671 nan 8.310 nan 0.000 0.557 198 D N 1.440 121.873 120.400 0.055 0.000 2.085 198 D HA 0.106 4.746 4.640 -0.000 0.000 0.199 198 D C 0.267 176.585 176.300 0.029 0.000 0.981 198 D CA 1.110 55.132 54.000 0.036 0.000 0.834 198 D CB 0.053 40.869 40.800 0.027 0.000 0.992 198 D HN 0.613 nan 8.370 nan 0.000 0.457 199 E N -0.644 119.572 120.200 0.027 0.000 2.412 199 E HA 0.384 4.734 4.350 -0.000 0.000 0.279 199 E C -2.785 173.828 176.600 0.021 0.000 0.984 199 E CA -1.902 54.509 56.400 0.017 0.000 0.788 199 E CB 2.073 31.774 29.700 0.001 0.000 1.277 199 E HN -0.216 nan 8.360 nan 0.000 0.455 200 P HA -0.090 nan 4.420 nan 0.000 0.266 200 P C -0.375 176.920 177.300 -0.007 0.000 1.186 200 P CA 0.125 63.239 63.100 0.022 0.000 0.767 200 P CB 0.453 32.160 31.700 0.011 0.000 0.820 201 S N 1.665 117.363 115.700 -0.002 0.000 3.065 201 S HA 0.037 4.507 4.470 -0.000 0.000 0.311 201 S C 1.162 175.672 174.600 -0.150 0.000 1.204 201 S CA -0.127 58.006 58.200 -0.110 0.000 1.040 201 S CB -1.139 61.994 63.200 -0.111 0.000 1.436 201 S HN 0.388 nan 8.310 nan 0.000 0.532 202 T N 4.074 118.549 114.554 -0.130 0.000 2.721 202 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 202 T C 2.098 176.711 174.700 -0.146 0.000 1.038 202 T CA 1.570 63.602 62.100 -0.113 0.000 1.145 202 T CB -0.503 68.309 68.868 -0.094 0.000 0.858 202 T HN 0.745 nan 8.240 nan 0.000 0.459 203 A N 1.052 123.750 122.820 -0.203 0.000 1.972 203 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 203 A C 2.488 179.935 177.584 -0.229 0.000 1.169 203 A CA 1.720 53.628 52.037 -0.216 0.000 0.635 203 A CB -0.713 18.119 19.000 -0.280 0.000 0.810 203 A HN 0.581 nan 8.150 nan 0.000 0.446 204 A N -0.083 122.550 122.820 -0.312 0.000 2.108 204 A HA 0.144 4.464 4.320 -0.000 0.000 0.206 204 A C 2.003 179.415 177.584 -0.286 0.000 1.212 204 A CA 0.725 52.514 52.037 -0.415 0.000 0.843 204 A CB -0.313 18.110 19.000 -0.963 0.000 0.902 204 A HN 0.614 nan 8.150 nan 0.000 0.477 205 R N 0.446 120.832 120.500 -0.191 0.000 2.153 205 R HA -0.232 4.108 4.340 -0.000 0.000 0.252 205 R C 1.328 177.597 176.300 -0.053 0.000 1.158 205 R CA 2.159 58.207 56.100 -0.086 0.000 0.975 205 R CB -0.754 29.512 30.300 -0.057 0.000 0.871 205 R HN 0.391 nan 8.270 nan 0.000 0.450 206 N N 0.269 118.931 118.700 -0.062 0.000 2.461 206 N HA 0.075 4.815 4.740 -0.000 0.000 0.188 206 N C -0.189 175.310 175.510 -0.019 0.000 1.134 206 N CA 0.015 53.044 53.050 -0.036 0.000 0.878 206 N CB 0.093 38.558 38.487 -0.038 0.000 0.972 206 N HN 0.199 nan 8.380 nan 0.000 0.456 207 L N 1.053 122.265 121.223 -0.019 0.000 2.453 207 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 207 L C 0.586 177.481 176.870 0.040 0.000 1.182 207 L CA -0.772 54.082 54.840 0.024 0.000 0.858 207 L CB 0.406 42.497 42.059 0.052 0.000 1.120 207 L HN 0.101 nan 8.230 nan 0.000 0.474 208 A N 3.178 126.018 122.820 0.034 0.000 2.563 208 A HA 0.302 4.622 4.320 -0.000 0.000 0.256 208 A C 1.357 178.964 177.584 0.038 0.000 1.056 208 A CA 0.667 52.717 52.037 0.023 0.000 0.775 208 A CB -0.759 18.246 19.000 0.008 0.000 0.973 208 A HN 1.186 nan 8.150 nan 0.000 0.516 209 G N 1.133 109.955 108.800 0.037 0.000 2.189 209 G HA2 0.090 4.050 3.960 -0.000 0.000 0.267 209 G HA3 0.090 4.050 3.960 -0.000 0.000 0.267 209 G C 0.617 175.567 174.900 0.083 0.000 0.975 209 G CA 0.720 45.849 45.100 0.048 0.000 0.644 209 G HN 2.210 nan 8.290 nan 0.000 0.537 210 A N -0.508 122.378 122.820 0.109 0.000 2.304 210 A HA 0.638 4.958 4.320 -0.000 0.000 0.271 210 A C -0.036 177.632 177.584 0.141 0.000 1.091 210 A CA 0.110 52.256 52.037 0.182 0.000 0.812 210 A CB 0.644 19.799 19.000 0.259 0.000 1.056 210 A HN 0.244 nan 8.150 nan 0.000 0.489 211 D N 0.031 120.540 120.400 0.182 0.000 2.964 211 D HA 0.446 5.086 4.640 -0.000 0.000 0.234 211 D C -0.892 175.511 176.300 0.170 0.000 1.223 211 D CA -0.042 54.031 54.000 0.121 0.000 0.889 211 D CB 2.038 42.882 40.800 0.072 0.000 1.609 211 D HN 0.520 nan 8.370 nan 0.000 0.523 212 V N -0.846 119.138 119.914 0.117 0.000 2.630 212 V HA 1.024 5.144 4.120 -0.000 0.000 0.305 212 V C -0.369 175.766 176.094 0.068 0.000 1.046 212 V CA -0.447 61.930 62.300 0.129 0.000 0.934 212 V CB 1.372 33.241 31.823 0.077 0.000 1.003 212 V HN 0.712 nan 8.190 nan 0.000 0.451 213 A N 2.573 125.428 122.820 0.058 0.000 2.602 213 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 213 A C -0.390 177.206 177.584 0.021 0.000 1.114 213 A CA -0.586 51.463 52.037 0.020 0.000 0.683 213 A CB 1.716 20.708 19.000 -0.014 0.000 1.281 213 A HN 0.940 nan 8.150 nan 0.000 0.416 214 T N 0.510 115.074 114.554 0.018 0.000 2.885 214 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 214 T C 1.405 176.124 174.700 0.031 0.000 1.019 214 T CA 0.359 62.477 62.100 0.031 0.000 1.010 214 T CB 1.592 70.481 68.868 0.034 0.000 1.022 214 T HN 1.381 nan 8.240 nan 0.000 0.466 215 A N 2.141 124.995 122.820 0.056 0.000 1.917 215 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 215 A C 2.385 180.009 177.584 0.066 0.000 1.182 215 A CA 2.434 54.522 52.037 0.084 0.000 0.633 215 A CB -1.005 18.069 19.000 0.124 0.000 0.819 215 A HN 0.893 nan 8.150 nan 0.000 0.448 216 S N 0.142 115.873 115.700 0.051 0.000 2.442 216 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 216 S C 1.228 175.846 174.600 0.030 0.000 1.007 216 S CA 1.339 59.562 58.200 0.040 0.000 0.965 216 S CB -0.286 62.935 63.200 0.034 0.000 0.773 216 S HN 0.869 nan 8.310 nan 0.000 0.504 217 E N 0.034 120.249 120.200 0.026 0.000 2.789 217 E HA 0.335 4.685 4.350 -0.000 0.000 0.217 217 E C -0.085 176.523 176.600 0.012 0.000 0.970 217 E CA -0.411 55.999 56.400 0.017 0.000 1.201 217 E CB 0.239 29.948 29.700 0.015 0.000 1.069 217 E HN 0.231 nan 8.360 nan 0.000 0.499 218 V N 2.895 122.816 119.914 0.011 0.000 2.599 218 V HA 0.082 4.202 4.120 -0.000 0.000 0.300 218 V C -0.472 175.622 176.094 -0.001 0.000 1.034 218 V CA 0.373 62.671 62.300 -0.003 0.000 1.115 218 V CB 0.011 31.822 31.823 -0.020 0.000 0.934 218 V HN 0.565 nan 8.190 nan 0.000 0.485 219 N N 3.265 121.962 118.700 -0.005 0.000 2.815 219 N HA 0.441 5.181 4.740 -0.000 0.000 0.315 219 N C 0.662 176.168 175.510 -0.007 0.000 1.320 219 N CA -0.093 52.955 53.050 -0.004 0.000 0.846 219 N CB 0.831 39.318 38.487 -0.000 0.000 1.344 219 N HN 0.389 nan 8.380 nan 0.000 0.593 220 T N -0.323 114.227 114.554 -0.006 0.000 2.699 220 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 220 T C 1.074 175.774 174.700 -0.001 0.000 1.036 220 T CA 1.733 63.830 62.100 -0.005 0.000 1.147 220 T CB -0.422 68.443 68.868 -0.004 0.000 0.862 220 T HN 0.523 nan 8.240 nan 0.000 0.446 221 E N 0.981 121.182 120.200 0.002 0.000 2.072 221 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 221 E C 2.024 178.628 176.600 0.007 0.000 0.985 221 E CA 1.442 57.846 56.400 0.007 0.000 0.801 221 E CB -0.272 29.433 29.700 0.008 0.000 0.750 221 E HN 0.613 nan 8.360 nan 0.000 0.452 222 D N 0.735 121.134 120.400 -0.001 0.000 2.087 222 D HA -0.188 4.452 4.640 -0.000 0.000 0.192 222 D C 1.799 178.090 176.300 -0.015 0.000 0.993 222 D CA 0.978 54.973 54.000 -0.009 0.000 0.828 222 D CB -0.071 40.715 40.800 -0.024 0.000 0.968 222 D HN 0.005 nan 8.370 nan 0.000 0.448 223 L N 0.012 121.225 121.223 -0.017 0.000 2.056 223 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 223 L C 1.262 178.136 176.870 0.006 0.000 1.078 223 L CA 1.051 55.884 54.840 -0.013 0.000 0.749 223 L CB -0.892 41.163 42.059 -0.008 0.000 0.901 223 L HN 0.014 nan 8.230 nan 0.000 0.433 224 A N 0.203 123.030 122.820 0.012 0.000 3.105 224 A HA 0.490 4.810 4.320 -0.000 0.000 0.336 224 A C -2.401 175.198 177.584 0.026 0.000 1.042 224 A CA -1.149 50.903 52.037 0.024 0.000 0.851 224 A CB -0.301 18.709 19.000 0.017 0.000 1.068 224 A HN -0.020 nan 8.150 nan 0.000 0.477 225 P HA 0.119 nan 4.420 nan 0.000 0.262 225 P C 1.021 178.335 177.300 0.023 0.000 1.182 225 P CA 1.960 65.077 63.100 0.028 0.000 0.761 225 P CB 0.769 32.491 31.700 0.037 0.000 0.795 226 G N 2.824 111.633 108.800 0.016 0.000 2.155 226 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 226 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 226 G C 0.885 175.792 174.900 0.012 0.000 0.983 226 G CA 0.399 45.506 45.100 0.012 0.000 0.676 226 G HN 1.034 nan 8.290 nan 0.000 0.528 227 G N -1.475 107.333 108.800 0.013 0.000 2.225 227 G HA2 0.170 4.130 3.960 -0.000 0.000 0.254 227 G HA3 0.170 4.130 3.960 -0.000 0.000 0.254 227 G C 0.805 175.714 174.900 0.015 0.000 0.988 227 G CA 1.239 46.346 45.100 0.012 0.000 0.625 227 G HN 2.324 nan 8.290 nan 0.000 0.527 228 A N 1.418 124.250 122.820 0.021 0.000 2.354 228 A HA 0.720 5.040 4.320 -0.000 0.000 0.281 228 A C -1.693 175.915 177.584 0.040 0.000 1.174 228 A CA -0.902 51.152 52.037 0.028 0.000 0.828 228 A CB 0.642 19.660 19.000 0.029 0.000 1.099 228 A HN 0.206 nan 8.150 nan 0.000 0.516 229 P HA 0.451 nan 4.420 nan 0.000 0.276 229 P C 0.625 177.960 177.300 0.058 0.000 1.252 229 P CA 0.921 64.043 63.100 0.037 0.000 0.802 229 P CB 0.809 32.524 31.700 0.024 0.000 1.035 230 G N 0.098 108.927 108.800 0.049 0.000 2.356 230 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.233 230 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.233 230 G C -0.144 174.780 174.900 0.041 0.000 1.105 230 G CA -0.596 44.535 45.100 0.052 0.000 0.861 230 G HN 0.674 nan 8.290 nan 0.000 0.493 231 R N 0.183 120.673 120.500 -0.016 0.000 2.265 231 R HA 0.477 4.817 4.340 -0.000 0.000 0.314 231 R C 0.703 176.720 176.300 -0.470 0.000 1.053 231 R CA -1.014 54.997 56.100 -0.149 0.000 0.931 231 R CB 0.330 30.613 30.300 -0.028 0.000 1.024 231 R HN 0.393 nan 8.270 nan 0.000 0.457 232 L N 5.506 126.067 121.223 -1.104 0.000 2.774 232 L HA 0.057 4.397 4.340 -0.000 0.000 0.279 232 L C -0.761 175.792 176.870 -0.528 0.000 1.137 232 L CA 1.192 55.550 54.840 -0.803 0.000 1.021 232 L CB -0.177 41.357 42.059 -0.874 0.000 1.366 232 L HN 0.677 nan 8.230 nan 0.000 0.471 233 T N 3.335 117.669 114.554 -0.368 0.000 2.884 233 T HA 0.628 4.978 4.350 -0.000 0.000 0.277 233 T C -0.598 173.892 174.700 -0.350 0.000 0.976 233 T CA -0.398 61.499 62.100 -0.338 0.000 0.956 233 T CB 1.963 70.729 68.868 -0.171 0.000 1.113 233 T HN 0.438 nan 8.240 nan 0.000 0.554 234 V N 1.920 121.580 119.914 -0.423 0.000 2.674 234 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 234 V C -1.712 174.225 176.094 -0.261 0.000 1.051 234 V CA -0.756 61.335 62.300 -0.348 0.000 0.912 234 V CB -0.186 31.262 31.823 -0.625 0.000 1.044 234 V HN 0.689 nan 8.190 nan 0.000 0.464 235 F N 3.022 122.860 119.950 -0.186 0.000 2.348 235 F HA 0.712 5.239 4.527 0.000 0.000 0.308 235 F C 1.098 176.843 175.800 -0.092 0.000 1.175 235 F CA -0.267 57.678 58.000 -0.092 0.000 1.080 235 F CB 1.251 40.223 39.000 -0.046 0.000 1.341 235 F HN 0.393 nan 8.300 nan 0.000 0.518 236 T N -0.114 114.563 114.554 0.206 0.000 2.856 236 T HA 0.204 4.554 4.350 -0.000 0.000 0.283 236 T C 0.789 175.568 174.700 0.131 0.000 1.008 236 T CA -0.428 61.757 62.100 0.141 0.000 0.997 236 T CB 1.439 70.414 68.868 0.177 0.000 0.992 236 T HN 0.659 nan 8.240 nan 0.000 0.454 237 E N 2.668 122.923 120.200 0.091 0.000 2.132 237 E HA -0.216 4.134 4.350 -0.000 0.000 0.218 237 E C 1.867 178.506 176.600 0.064 0.000 1.058 237 E CA 2.758 59.192 56.400 0.058 0.000 0.882 237 E CB -0.508 29.223 29.700 0.052 0.000 0.774 237 E HN 0.536 nan 8.360 nan 0.000 0.467 238 S N -0.406 115.343 115.700 0.082 0.000 2.428 238 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 238 S C 1.830 176.495 174.600 0.108 0.000 1.014 238 S CA 0.708 58.956 58.200 0.081 0.000 0.957 238 S CB -0.299 62.947 63.200 0.076 0.000 0.784 238 S HN 0.548 nan 8.310 nan 0.000 0.499 239 A N 1.681 124.591 122.820 0.150 0.000 1.855 239 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 239 A C 2.045 179.794 177.584 0.275 0.000 1.191 239 A CA 0.955 53.121 52.037 0.214 0.000 0.613 239 A CB -0.889 18.258 19.000 0.246 0.000 0.829 239 A HN 0.434 nan 8.150 nan 0.000 0.442 240 L N -0.714 120.650 121.223 0.235 0.000 2.089 240 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 240 L C 2.915 179.816 176.870 0.051 0.000 1.079 240 L CA 1.351 56.217 54.840 0.042 0.000 0.758 240 L CB -0.382 41.589 42.059 -0.146 0.000 0.891 240 L HN 0.498 nan 8.230 nan 0.000 0.433 241 A N -0.442 122.416 122.820 0.063 0.000 1.825 241 A HA -0.246 4.074 4.320 -0.000 0.000 0.214 241 A C 2.017 179.652 177.584 0.085 0.000 1.206 241 A CA 1.625 53.694 52.037 0.054 0.000 0.609 241 A CB -0.729 18.298 19.000 0.044 0.000 0.851 241 A HN 0.449 nan 8.150 nan 0.000 0.445 242 E N -0.457 119.801 120.200 0.097 0.000 2.108 242 E HA -0.213 4.137 4.350 -0.000 0.000 0.203 242 E C 1.937 178.604 176.600 0.112 0.000 1.022 242 E CA 1.645 58.102 56.400 0.095 0.000 0.823 242 E CB -0.435 29.324 29.700 0.097 0.000 0.744 242 E HN 0.332 nan 8.360 nan 0.000 0.456 243 V N 1.182 121.198 119.914 0.171 0.000 2.453 243 V HA -0.337 3.783 4.120 -0.000 0.000 0.252 243 V C 2.300 178.470 176.094 0.126 0.000 1.068 243 V CA 1.762 64.177 62.300 0.192 0.000 1.070 243 V CB -0.772 31.276 31.823 0.374 0.000 0.664 243 V HN 0.365 nan 8.190 nan 0.000 0.461 244 A N 0.023 122.922 122.820 0.131 0.000 1.917 244 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 244 A C 1.869 179.482 177.584 0.049 0.000 1.182 244 A CA 1.903 53.998 52.037 0.098 0.000 0.633 244 A CB -0.392 18.660 19.000 0.087 0.000 0.819 244 A HN 0.696 nan 8.150 nan 0.000 0.448 245 E N -0.250 119.977 120.200 0.045 0.000 2.335 245 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 245 E C 0.219 176.831 176.600 0.020 0.000 1.077 245 E CA -0.426 55.990 56.400 0.028 0.000 1.010 245 E CB 0.244 29.960 29.700 0.028 0.000 1.141 245 E HN 0.338 nan 8.360 nan 0.000 0.452 246 R N 0.000 120.510 120.500 0.017 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.105 56.100 0.008 0.000 0.921 246 R CB 0.000 30.307 30.300 0.012 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535