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 1vqk_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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 Q N 1.028 120.785 119.800 -0.071 0.000 2.365 2 Q HA 0.873 5.213 4.340 -0.000 0.000 0.269 2 Q C -1.346 174.595 176.000 -0.097 0.000 1.061 2 Q CA -0.693 55.060 55.803 -0.083 0.000 0.816 2 Q CB 1.975 30.676 28.738 -0.062 0.000 1.325 2 Q HN 0.702 nan 8.270 nan 0.000 0.446 3 A N 1.461 124.210 122.820 -0.118 0.000 2.343 3 A HA 0.718 5.038 4.320 -0.000 0.000 0.316 3 A C -0.483 177.053 177.584 -0.079 0.000 1.104 3 A CA -0.766 51.203 52.037 -0.113 0.000 0.768 3 A CB 1.080 19.966 19.000 -0.188 0.000 1.213 3 A HN 0.691 nan 8.150 nan 0.000 0.456 4 T N 2.867 117.397 114.554 -0.041 0.000 2.901 4 T HA 0.373 4.723 4.350 -0.000 0.000 0.301 4 T C 0.249 174.894 174.700 -0.091 0.000 1.012 4 T CA 0.599 62.639 62.100 -0.101 0.000 1.135 4 T CB -0.029 68.766 68.868 -0.122 0.000 0.936 4 T HN 0.410 nan 8.240 nan 0.000 0.539 5 I N 2.766 123.215 120.570 -0.200 0.000 2.437 5 I HA 0.400 4.570 4.170 -0.000 0.000 0.298 5 I C -0.792 175.167 176.117 -0.263 0.000 0.984 5 I CA -0.850 60.390 61.300 -0.100 0.000 1.214 5 I CB 1.060 39.020 38.000 -0.067 0.000 1.365 5 I HN 0.564 nan 8.210 nan 0.000 0.469 6 Y N 2.424 122.716 120.300 -0.014 0.000 2.446 6 Y HA 0.306 4.856 4.550 -0.000 0.000 0.345 6 Y C -0.128 175.784 175.900 0.019 0.000 0.984 6 Y CA -1.190 56.910 58.100 -0.000 0.000 1.058 6 Y CB 1.339 39.796 38.460 -0.006 0.000 1.220 6 Y HN 0.596 nan 8.280 nan 0.000 0.455 7 D N 0.129 120.624 120.400 0.159 0.000 2.388 7 D HA 0.227 4.867 4.640 -0.000 0.000 0.254 7 D C 0.550 176.936 176.300 0.143 0.000 1.111 7 D CA -0.606 53.466 54.000 0.120 0.000 0.993 7 D CB 0.891 41.734 40.800 0.072 0.000 1.118 7 D HN 0.514 nan 8.370 nan 0.000 0.502 8 L N -0.328 120.972 121.223 0.127 0.000 2.651 8 L HA -0.078 4.262 4.340 -0.000 0.000 0.236 8 L C 0.659 177.591 176.870 0.104 0.000 1.173 8 L CA 0.895 55.814 54.840 0.132 0.000 0.843 8 L CB -0.499 41.628 42.059 0.112 0.000 0.964 8 L HN 0.459 nan 8.230 nan 0.000 0.454 9 D N -0.356 120.100 120.400 0.094 0.000 2.379 9 D HA 0.106 4.746 4.640 -0.000 0.000 0.208 9 D C 1.667 178.023 176.300 0.093 0.000 1.065 9 D CA 0.981 55.028 54.000 0.077 0.000 0.848 9 D CB 1.017 41.853 40.800 0.060 0.000 0.949 9 D HN 0.343 nan 8.370 nan 0.000 0.509 10 G N 1.233 110.113 108.800 0.133 0.000 2.175 10 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 10 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 10 G C 0.269 175.335 174.900 0.277 0.000 0.982 10 G CA -0.392 44.813 45.100 0.175 0.000 0.641 10 G HN 0.178 nan 8.290 nan 0.000 0.527 11 N N 1.626 120.432 118.700 0.177 0.000 2.530 11 N HA 0.454 5.194 4.740 -0.000 0.000 0.277 11 N C 0.902 176.417 175.510 0.008 0.000 1.168 11 N CA 0.618 53.732 53.050 0.107 0.000 0.979 11 N CB 1.017 39.534 38.487 0.049 0.000 1.141 11 N HN 0.563 nan 8.380 nan 0.000 0.459 12 T N -1.822 112.647 114.554 -0.143 0.000 2.903 12 T HA 0.041 4.391 4.350 -0.000 0.000 0.314 12 T C 0.129 174.703 174.700 -0.209 0.000 1.078 12 T CA -0.206 61.662 62.100 -0.386 0.000 1.114 12 T CB 0.820 69.489 68.868 -0.332 0.000 0.987 12 T HN 0.440 nan 8.240 nan 0.000 0.548 13 D N 0.694 120.961 120.400 -0.222 0.000 3.220 13 D HA 0.354 4.993 4.640 -0.000 0.000 0.309 13 D C 0.681 176.916 176.300 -0.108 0.000 1.276 13 D CA 0.628 54.559 54.000 -0.115 0.000 0.736 13 D CB -0.003 40.759 40.800 -0.064 0.000 1.304 13 D HN 1.223 nan 8.370 nan 0.000 0.582 14 G N 1.624 110.352 108.800 -0.120 0.000 2.545 14 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 14 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 14 G C -0.722 174.107 174.900 -0.117 0.000 1.314 14 G CA 0.073 45.115 45.100 -0.096 0.000 0.906 14 G HN 0.537 nan 8.290 nan 0.000 0.563 15 E N -2.728 117.419 120.200 -0.088 0.000 2.398 15 E HA 0.597 4.947 4.350 -0.000 0.000 0.280 15 E C -1.121 175.436 176.600 -0.071 0.000 1.122 15 E CA -0.971 55.375 56.400 -0.089 0.000 0.873 15 E CB 1.426 31.071 29.700 -0.092 0.000 1.294 15 E HN 1.331 nan 8.360 nan 0.000 0.435 16 V N -0.273 119.594 119.914 -0.078 0.000 3.160 16 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 16 V C -0.853 175.187 176.094 -0.090 0.000 1.181 16 V CA -1.180 61.075 62.300 -0.074 0.000 1.047 16 V CB 1.931 33.712 31.823 -0.071 0.000 1.068 16 V HN 0.724 nan 8.190 nan 0.000 0.441 17 D N 2.071 122.423 120.400 -0.079 0.000 2.417 17 D HA 0.237 4.877 4.640 -0.000 0.000 0.250 17 D C -0.290 175.934 176.300 -0.126 0.000 1.166 17 D CA -0.022 53.928 54.000 -0.083 0.000 0.881 17 D CB 1.631 42.398 40.800 -0.055 0.000 1.164 17 D HN 0.355 nan 8.370 nan 0.000 0.467 18 L N 6.095 127.222 121.223 -0.161 0.000 2.369 18 L HA 0.214 4.554 4.340 -0.000 0.000 0.279 18 L C -2.115 174.666 176.870 -0.147 0.000 1.108 18 L CA -1.222 53.453 54.840 -0.275 0.000 0.852 18 L CB 0.321 42.195 42.059 -0.308 0.000 1.169 18 L HN 0.151 nan 8.230 nan 0.000 0.452 19 P HA -0.008 nan 4.420 nan 0.000 0.267 19 P C -0.129 177.260 177.300 0.148 0.000 1.201 19 P CA -0.071 63.064 63.100 0.058 0.000 0.775 19 P CB 0.646 32.413 31.700 0.112 0.000 0.854 20 D N 1.149 121.600 120.400 0.085 0.000 2.158 20 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 20 D C 1.843 178.189 176.300 0.077 0.000 0.995 20 D CA 1.640 55.681 54.000 0.069 0.000 0.846 20 D CB -0.601 40.219 40.800 0.033 0.000 0.941 20 D HN 0.284 nan 8.370 nan 0.000 0.456 21 V N -0.724 119.224 119.914 0.057 0.000 2.439 21 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 21 V C 2.089 178.122 176.094 -0.103 0.000 1.074 21 V CA 1.441 63.710 62.300 -0.051 0.000 1.076 21 V CB -1.427 30.308 31.823 -0.146 0.000 0.664 21 V HN -0.032 nan 8.190 nan 0.000 0.461 22 F N 1.196 121.111 119.950 -0.058 0.000 2.722 22 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 22 F C 2.173 177.950 175.800 -0.038 0.000 1.175 22 F CA 1.254 59.219 58.000 -0.059 0.000 1.462 22 F CB -0.505 38.438 39.000 -0.095 0.000 1.111 22 F HN 0.307 nan 8.300 nan 0.000 0.592 23 E N -1.278 118.977 120.200 0.092 0.000 2.526 23 E HA 0.068 4.418 4.350 -0.000 0.000 0.208 23 E C 0.389 176.999 176.600 0.018 0.000 0.997 23 E CA -0.048 56.384 56.400 0.054 0.000 0.961 23 E CB 0.311 30.039 29.700 0.046 0.000 1.030 23 E HN 0.060 nan 8.360 nan 0.000 0.483 24 T N 4.469 119.018 114.554 -0.009 0.000 2.902 24 T HA 0.044 4.394 4.350 -0.000 0.000 0.301 24 T C -2.175 172.516 174.700 -0.014 0.000 1.012 24 T CA -0.867 61.220 62.100 -0.023 0.000 1.151 24 T CB 0.397 69.233 68.868 -0.053 0.000 0.946 24 T HN 0.048 nan 8.240 nan 0.000 0.542 25 P HA 0.094 nan 4.420 nan 0.000 0.267 25 P C -0.335 176.961 177.300 -0.006 0.000 1.205 25 P CA -0.300 62.799 63.100 -0.002 0.000 0.765 25 P CB 0.381 32.081 31.700 -0.001 0.000 0.828 26 V N 5.213 125.126 119.914 -0.000 0.000 2.485 26 V HA 0.029 4.149 4.120 -0.000 0.000 0.287 26 V C 1.216 177.310 176.094 -0.000 0.000 1.022 26 V CA 0.536 62.836 62.300 -0.001 0.000 1.067 26 V CB -0.400 31.428 31.823 0.009 0.000 0.967 26 V HN 0.499 nan 8.190 nan 0.000 0.479 27 R N 3.510 124.007 120.500 -0.004 0.000 2.477 27 R HA 0.265 4.605 4.340 -0.000 0.000 0.285 27 R C 1.340 177.639 176.300 -0.001 0.000 1.415 27 R CA 0.365 56.463 56.100 -0.003 0.000 1.446 27 R CB 0.653 30.949 30.300 -0.006 0.000 1.110 27 R HN 0.834 nan 8.270 nan 0.000 0.590 28 S N 1.125 116.827 115.700 0.003 0.000 2.419 28 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 28 S C 1.321 175.923 174.600 0.003 0.000 1.019 28 S CA 1.381 59.584 58.200 0.005 0.000 0.982 28 S CB -0.181 63.024 63.200 0.008 0.000 0.789 28 S HN 0.707 nan 8.310 nan 0.000 0.490 29 D N 2.037 122.438 120.400 0.002 0.000 2.123 29 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 29 D C 2.077 178.377 176.300 0.000 0.000 0.976 29 D CA 0.695 54.696 54.000 0.001 0.000 0.831 29 D CB -0.645 40.156 40.800 0.001 0.000 0.974 29 D HN 0.464 nan 8.370 nan 0.000 0.469 30 L N 0.192 121.414 121.223 -0.002 0.000 2.093 30 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 30 L C 2.792 179.660 176.870 -0.003 0.000 1.085 30 L CA 0.625 55.463 54.840 -0.003 0.000 0.755 30 L CB -0.253 41.802 42.059 -0.006 0.000 0.904 30 L HN -0.023 nan 8.230 nan 0.000 0.435 31 I N -0.324 120.244 120.570 -0.003 0.000 2.202 31 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 31 I C 2.667 178.784 176.117 0.001 0.000 1.091 31 I CA 1.373 62.672 61.300 -0.002 0.000 1.368 31 I CB -0.893 37.106 38.000 -0.001 0.000 1.058 31 I HN 0.244 nan 8.210 nan 0.000 0.410 32 G N 0.943 109.744 108.800 0.003 0.000 2.469 32 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 32 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 32 G C 1.707 176.609 174.900 0.003 0.000 1.150 32 G CA 1.060 46.162 45.100 0.004 0.000 0.763 32 G HN 0.315 nan 8.290 nan 0.000 0.561 33 K N 0.504 120.905 120.400 0.002 0.000 2.026 33 K HA 0.019 4.339 4.320 -0.000 0.000 0.208 33 K C 2.837 179.438 176.600 0.002 0.000 1.048 33 K CA 1.322 57.610 56.287 0.002 0.000 0.929 33 K CB -0.340 32.161 32.500 0.001 0.000 0.713 33 K HN 0.216 nan 8.250 nan 0.000 0.439 34 A N 0.570 123.391 122.820 0.001 0.000 1.883 34 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 34 A C 2.258 179.844 177.584 0.003 0.000 1.186 34 A CA 1.805 53.843 52.037 0.001 0.000 0.624 34 A CB -0.742 18.257 19.000 -0.001 0.000 0.822 34 A HN 0.183 nan 8.150 nan 0.000 0.444 35 V N -0.080 119.837 119.914 0.004 0.000 2.295 35 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 35 V C 2.630 178.728 176.094 0.007 0.000 1.049 35 V CA 2.271 64.574 62.300 0.006 0.000 1.024 35 V CB -0.828 30.999 31.823 0.007 0.000 0.648 35 V HN 0.652 nan 8.190 nan 0.000 0.447 36 R N 0.106 120.610 120.500 0.006 0.000 2.103 36 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 36 R C 2.264 178.569 176.300 0.008 0.000 1.142 36 R CA 1.889 57.994 56.100 0.007 0.000 0.960 36 R CB -0.443 29.860 30.300 0.006 0.000 0.858 36 R HN 0.518 nan 8.270 nan 0.000 0.439 37 A N 0.354 123.178 122.820 0.007 0.000 1.898 37 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 37 A C 2.329 179.918 177.584 0.009 0.000 1.181 37 A CA 1.531 53.572 52.037 0.008 0.000 0.620 37 A CB -0.734 18.270 19.000 0.006 0.000 0.819 37 A HN 0.525 nan 8.150 nan 0.000 0.442 38 A N -0.750 122.075 122.820 0.008 0.000 1.933 38 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 38 A C 2.119 179.710 177.584 0.011 0.000 1.175 38 A CA 1.673 53.716 52.037 0.009 0.000 0.628 38 A CB -0.529 18.476 19.000 0.009 0.000 0.814 38 A HN 0.656 nan 8.150 nan 0.000 0.444 39 Q N -0.853 118.954 119.800 0.011 0.000 2.119 39 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 39 Q C 2.402 178.411 176.000 0.016 0.000 0.972 39 Q CA 1.240 57.051 55.803 0.013 0.000 0.847 39 Q CB -0.316 28.429 28.738 0.011 0.000 0.903 39 Q HN 0.690 nan 8.270 nan 0.000 0.433 40 A N 1.323 124.153 122.820 0.016 0.000 1.929 40 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 40 A C 1.664 179.262 177.584 0.022 0.000 1.176 40 A CA 1.188 53.238 52.037 0.021 0.000 0.628 40 A CB -0.326 18.685 19.000 0.019 0.000 0.816 40 A HN 0.276 nan 8.150 nan 0.000 0.444 41 N N 0.254 118.965 118.700 0.018 0.000 2.453 41 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 41 N C 1.501 177.023 175.510 0.019 0.000 1.041 41 N CA 1.423 54.483 53.050 0.017 0.000 0.900 41 N CB -0.318 38.177 38.487 0.013 0.000 0.961 41 N HN 0.800 nan 8.380 nan 0.000 0.443 42 R N -0.437 120.074 120.500 0.019 0.000 2.334 42 R HA 0.254 4.594 4.340 -0.000 0.000 0.216 42 R C 0.010 176.324 176.300 0.024 0.000 0.905 42 R CA -0.262 55.850 56.100 0.019 0.000 1.064 42 R CB 0.174 30.483 30.300 0.016 0.000 1.046 42 R HN -0.230 nan 8.270 nan 0.000 0.508 43 K N 2.358 122.776 120.400 0.030 0.000 2.350 43 K HA 0.091 4.411 4.320 -0.000 0.000 0.279 43 K C -0.361 176.273 176.600 0.057 0.000 1.027 43 K CA 0.154 56.465 56.287 0.041 0.000 0.969 43 K CB 0.939 33.471 32.500 0.052 0.000 0.954 43 K HN 0.188 nan 8.250 nan 0.000 0.474 44 Q N 1.541 121.381 119.800 0.066 0.000 2.230 44 Q HA 0.169 4.509 4.340 -0.000 0.000 0.248 44 Q C -0.625 175.469 176.000 0.157 0.000 0.915 44 Q CA -0.809 55.044 55.803 0.084 0.000 0.900 44 Q CB 1.086 29.862 28.738 0.063 0.000 1.229 44 Q HN 0.473 nan 8.270 nan 0.000 0.439 45 D N 1.314 121.788 120.400 0.123 0.000 2.399 45 D HA 0.174 4.814 4.640 -0.000 0.000 0.241 45 D C -0.776 175.646 176.300 0.204 0.000 1.133 45 D CA 0.651 54.722 54.000 0.118 0.000 0.890 45 D CB 0.414 41.237 40.800 0.039 0.000 1.201 45 D HN 0.381 nan 8.370 nan 0.000 0.432 46 Y N -1.412 118.891 120.300 0.004 0.000 2.744 46 Y HA 0.720 5.270 4.550 -0.000 0.000 0.330 46 Y C -0.359 175.543 175.900 0.003 0.000 1.263 46 Y CA -1.116 56.987 58.100 0.004 0.000 1.065 46 Y CB 1.302 39.765 38.460 0.005 0.000 1.306 46 Y HN 0.531 nan 8.280 nan 0.000 0.459 47 G N 0.370 109.190 108.800 0.033 0.000 2.376 47 G HA2 0.454 4.414 3.960 -0.000 0.000 0.302 47 G HA3 0.454 4.414 3.960 -0.000 0.000 0.302 47 G C -1.469 173.454 174.900 0.039 0.000 1.586 47 G CA -0.574 44.484 45.100 -0.070 0.000 0.907 47 G HN 1.214 nan 8.290 nan 0.000 0.655 48 S N 0.438 116.154 115.700 0.025 0.000 2.600 48 S HA 0.479 4.949 4.470 -0.000 0.000 0.265 48 S C 0.185 174.793 174.600 0.013 0.000 1.325 48 S CA -0.417 57.804 58.200 0.034 0.000 1.002 48 S CB 1.584 64.800 63.200 0.028 0.000 0.921 48 S HN 0.751 nan 8.310 nan 0.000 0.554 49 D N 0.550 120.965 120.400 0.026 0.000 2.487 49 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 49 D C 0.849 177.147 176.300 -0.003 0.000 1.154 49 D CA 0.322 54.339 54.000 0.030 0.000 0.876 49 D CB 0.481 41.316 40.800 0.057 0.000 1.161 49 D HN 0.693 nan 8.370 nan 0.000 0.478 50 E N 2.586 122.758 120.200 -0.048 0.000 2.333 50 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 50 E C 0.614 177.043 176.600 -0.285 0.000 1.007 50 E CA 0.774 57.070 56.400 -0.174 0.000 0.845 50 E CB 0.090 29.647 29.700 -0.239 0.000 0.766 50 E HN 0.634 nan 8.360 nan 0.000 0.507 51 Y N -0.296 120.001 120.300 -0.004 0.000 2.467 51 Y HA 0.291 4.841 4.550 -0.000 0.000 0.250 51 Y C 0.672 176.570 175.900 -0.005 0.000 1.155 51 Y CA -0.658 57.439 58.100 -0.005 0.000 1.249 51 Y CB 0.756 39.213 38.460 -0.004 0.000 1.146 51 Y HN -0.123 nan 8.280 nan 0.000 0.524 52 A N 0.569 123.451 122.820 0.104 0.000 2.561 52 A HA 0.340 4.660 4.320 -0.000 0.000 0.251 52 A C 1.595 179.211 177.584 0.053 0.000 1.062 52 A CA 1.153 53.232 52.037 0.069 0.000 0.761 52 A CB -0.925 18.099 19.000 0.040 0.000 0.986 52 A HN 0.913 nan 8.150 nan 0.000 0.510 53 G N 1.353 110.185 108.800 0.053 0.000 2.199 53 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 53 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 53 G C 0.607 175.537 174.900 0.049 0.000 0.982 53 G CA 0.542 45.665 45.100 0.038 0.000 0.632 53 G HN 0.862 nan 8.290 nan 0.000 0.529 54 L N -0.337 120.938 121.223 0.088 0.000 2.607 54 L HA 0.298 4.638 4.340 -0.000 0.000 0.228 54 L C 1.583 178.505 176.870 0.086 0.000 1.123 54 L CA -0.152 54.754 54.840 0.110 0.000 0.890 54 L CB 0.241 42.424 42.059 0.207 0.000 1.103 54 L HN 0.069 nan 8.230 nan 0.000 0.468 55 R N 0.536 121.070 120.500 0.056 0.000 3.710 55 R HA 0.197 4.537 4.340 -0.000 0.000 0.201 55 R C -0.248 176.053 176.300 0.001 0.000 1.641 55 R CA 0.147 56.251 56.100 0.007 0.000 1.390 55 R CB 0.072 30.369 30.300 -0.004 0.000 1.341 55 R HN -0.101 nan 8.270 nan 0.000 0.728 56 T N 0.007 114.561 114.554 0.001 0.000 3.087 56 T HA 0.243 4.593 4.350 -0.000 0.000 0.351 56 T C -2.424 172.270 174.700 -0.010 0.000 1.520 56 T CA -1.174 60.923 62.100 -0.004 0.000 1.111 56 T CB 1.499 70.368 68.868 0.003 0.000 1.353 56 T HN 0.200 nan 8.240 nan 0.000 0.481 57 P HA 0.370 nan 4.420 nan 0.000 0.261 57 P C 0.403 177.678 177.300 -0.042 0.000 1.352 57 P CA -0.160 62.922 63.100 -0.030 0.000 0.891 57 P CB -0.258 31.422 31.700 -0.034 0.000 1.383 58 A N 1.036 123.835 122.820 -0.034 0.000 2.616 58 A HA -0.054 4.266 4.320 -0.000 0.000 0.234 58 A C 0.347 177.887 177.584 -0.073 0.000 1.024 58 A CA 0.830 52.839 52.037 -0.046 0.000 0.758 58 A CB -0.225 18.764 19.000 -0.018 0.000 0.939 58 A HN 0.297 nan 8.150 nan 0.000 0.510 59 E N 0.911 121.032 120.200 -0.131 0.000 2.343 59 E HA 0.437 4.787 4.350 -0.000 0.000 0.270 59 E C -0.781 175.686 176.600 -0.223 0.000 0.895 59 E CA -0.720 55.581 56.400 -0.166 0.000 0.767 59 E CB 2.080 31.655 29.700 -0.208 0.000 1.248 59 E HN 0.615 nan 8.360 nan 0.000 0.440 60 S N 0.614 116.220 115.700 -0.156 0.000 2.584 60 S HA 0.226 4.696 4.470 -0.000 0.000 0.273 60 S C 0.260 174.749 174.600 -0.185 0.000 1.311 60 S CA -0.347 57.798 58.200 -0.091 0.000 1.034 60 S CB 0.228 63.414 63.200 -0.024 0.000 0.939 60 S HN 0.452 nan 8.310 nan 0.000 0.513 61 F N 3.217 123.130 119.950 -0.062 0.000 2.615 61 F HA 0.279 4.806 4.527 -0.000 0.000 0.297 61 F C 1.867 177.576 175.800 -0.152 0.000 1.124 61 F CA 0.832 58.787 58.000 -0.075 0.000 1.451 61 F CB -0.535 38.441 39.000 -0.041 0.000 1.103 61 F HN 0.964 nan 8.300 nan 0.000 0.569 62 G N -0.011 108.704 108.800 -0.140 0.000 2.593 62 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.237 62 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.237 62 G C -0.115 174.533 174.900 -0.420 0.000 1.312 62 G CA -0.454 44.318 45.100 -0.547 0.000 0.896 62 G HN 0.191 nan 8.290 nan 0.000 0.574 63 S N 0.222 115.777 115.700 -0.242 0.000 2.617 63 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 63 S C 1.339 175.969 174.600 0.050 0.000 1.292 63 S CA 1.318 59.574 58.200 0.093 0.000 1.010 63 S CB 1.156 64.452 63.200 0.159 0.000 0.944 63 S HN 2.509 nan 8.310 nan 0.000 0.536 64 G N 1.667 110.505 108.800 0.063 0.000 2.699 64 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.198 64 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.198 64 G C 0.412 175.317 174.900 0.008 0.000 1.033 64 G CA -0.168 44.951 45.100 0.032 0.000 0.728 64 G HN 0.678 nan 8.290 nan 0.000 0.484 65 R N 1.158 121.654 120.500 -0.008 0.000 2.515 65 R HA 0.525 4.865 4.340 -0.000 0.000 0.294 65 R C 1.325 177.602 176.300 -0.038 0.000 1.021 65 R CA 0.461 56.528 56.100 -0.056 0.000 1.081 65 R CB 0.166 30.372 30.300 -0.156 0.000 1.263 65 R HN 1.453 nan 8.270 nan 0.000 0.557 66 G N 1.178 109.979 108.800 0.001 0.000 2.323 66 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.292 66 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.292 66 G C -0.354 174.551 174.900 0.008 0.000 1.040 66 G CA 0.670 45.774 45.100 0.006 0.000 0.942 66 G HN 0.556 nan 8.290 nan 0.000 0.506 67 Q N -1.085 118.737 119.800 0.037 0.000 2.421 67 Q HA 0.726 5.066 4.340 -0.000 0.000 0.280 67 Q C 0.230 176.302 176.000 0.120 0.000 1.085 67 Q CA -0.282 55.550 55.803 0.048 0.000 0.807 67 Q CB 1.707 30.451 28.738 0.009 0.000 1.405 67 Q HN 1.064 nan 8.270 nan 0.000 0.419 68 A N 1.895 124.768 122.820 0.087 0.000 2.511 68 A HA 0.103 4.423 4.320 -0.000 0.000 0.242 68 A C -0.766 176.947 177.584 0.215 0.000 1.069 68 A CA 0.158 52.247 52.037 0.087 0.000 0.763 68 A CB -0.140 18.883 19.000 0.038 0.000 1.001 68 A HN 0.861 nan 8.150 nan 0.000 0.498 69 H N 1.470 120.569 119.070 0.049 0.000 3.629 69 H HA 0.265 4.821 4.556 -0.000 0.000 0.245 69 H C -0.631 174.729 175.328 0.053 0.000 1.599 69 H CA -0.405 55.679 56.048 0.060 0.000 1.557 69 H CB -0.376 29.411 29.762 0.042 0.000 1.823 69 H HN 0.293 nan 8.280 nan 0.000 0.614 70 V N 4.085 124.107 119.914 0.180 0.000 2.604 70 V HA 0.194 4.314 4.120 -0.000 0.000 0.305 70 V C -2.078 174.075 176.094 0.099 0.000 1.043 70 V CA -2.370 59.998 62.300 0.115 0.000 0.888 70 V CB 2.070 33.949 31.823 0.092 0.000 0.995 70 V HN 0.451 nan 8.190 nan 0.000 0.429 71 P HA 0.203 nan 4.420 nan 0.000 0.263 71 P C -0.763 176.560 177.300 0.039 0.000 1.195 71 P CA 0.260 63.371 63.100 0.018 0.000 0.762 71 P CB 0.341 32.044 31.700 0.005 0.000 0.799 72 K N 2.427 122.844 120.400 0.028 0.000 2.435 72 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 72 K C -1.340 175.277 176.600 0.028 0.000 0.954 72 K CA -0.929 55.404 56.287 0.078 0.000 0.820 72 K CB 1.987 34.623 32.500 0.227 0.000 1.292 72 K HN 0.196 nan 8.250 nan 0.000 0.436 73 L N 2.010 123.261 121.223 0.048 0.000 2.464 73 L HA 0.308 4.648 4.340 -0.000 0.000 0.266 73 L C -1.314 175.587 176.870 0.052 0.000 0.965 73 L CA 0.028 54.885 54.840 0.028 0.000 0.833 73 L CB 1.772 43.836 42.059 0.007 0.000 1.296 73 L HN 0.660 nan 8.230 nan 0.000 0.405 74 D N 4.097 124.533 120.400 0.060 0.000 2.708 74 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 74 D C 1.141 177.484 176.300 0.071 0.000 1.146 74 D CA 1.678 55.713 54.000 0.059 0.000 0.662 74 D CB -1.162 39.660 40.800 0.036 0.000 1.059 74 D HN 1.198 nan 8.370 nan 0.000 0.428 75 G N -0.780 108.089 108.800 0.114 0.000 2.166 75 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.260 75 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.260 75 G C 0.398 175.344 174.900 0.077 0.000 0.986 75 G CA 0.732 45.892 45.100 0.101 0.000 0.683 75 G HN 0.562 nan 8.290 nan 0.000 0.527 76 R N 0.292 120.837 120.500 0.074 0.000 2.445 76 R HA 0.714 5.054 4.340 -0.000 0.000 0.308 76 R C 0.543 176.879 176.300 0.060 0.000 0.961 76 R CA 0.343 56.475 56.100 0.054 0.000 0.862 76 R CB 1.249 31.572 30.300 0.038 0.000 1.144 76 R HN 0.576 nan 8.270 nan 0.000 0.447 77 A N 3.395 126.247 122.820 0.054 0.000 2.425 77 A HA 0.549 4.869 4.320 -0.000 0.000 0.249 77 A C -0.211 177.395 177.584 0.037 0.000 1.084 77 A CA 0.107 52.176 52.037 0.053 0.000 0.781 77 A CB 0.421 19.451 19.000 0.049 0.000 1.019 77 A HN 0.775 nan 8.150 nan 0.000 0.490 78 R N -0.499 120.020 120.500 0.032 0.000 2.781 78 R HA 0.612 4.952 4.340 -0.000 0.000 0.268 78 R C 0.806 177.116 176.300 0.017 0.000 1.047 78 R CA -0.220 55.894 56.100 0.022 0.000 0.925 78 R CB 1.106 31.418 30.300 0.019 0.000 1.246 78 R HN 0.978 nan 8.270 nan 0.000 0.456 79 R N -0.682 119.826 120.500 0.015 0.000 1.242 79 R HA -0.220 4.120 4.340 -0.000 0.000 0.031 79 R C -0.080 176.223 176.300 0.004 0.000 0.958 79 R CA 1.881 57.987 56.100 0.012 0.000 1.982 79 R CB -1.867 28.440 30.300 0.011 0.000 0.179 79 R HN 0.414 nan 8.270 nan 0.000 0.729 80 V N -0.308 119.609 119.914 0.005 0.000 2.901 80 V HA 0.108 4.228 4.120 -0.000 0.000 0.307 80 V C -1.517 174.573 176.094 -0.007 0.000 1.084 80 V CA -0.126 62.173 62.300 -0.002 0.000 1.184 80 V CB 0.638 32.465 31.823 0.007 0.000 0.941 80 V HN 0.301 nan 8.190 nan 0.000 0.493 81 P HA -0.177 nan 4.420 nan 0.000 0.217 81 P C 1.662 178.956 177.300 -0.009 0.000 1.148 81 P CA 1.721 64.806 63.100 -0.024 0.000 0.828 81 P CB -0.044 31.628 31.700 -0.047 0.000 0.783 82 Q N -0.597 119.201 119.800 -0.002 0.000 2.435 82 Q HA 0.059 4.399 4.340 -0.000 0.000 0.207 82 Q C 0.548 176.554 176.000 0.009 0.000 0.956 82 Q CA 0.521 56.327 55.803 0.004 0.000 0.917 82 Q CB -0.534 28.208 28.738 0.007 0.000 0.997 82 Q HN 0.051 nan 8.270 nan 0.000 0.497 83 A N 1.439 124.265 122.820 0.010 0.000 2.328 83 A HA 0.467 4.787 4.320 -0.000 0.000 0.284 83 A C -0.074 177.517 177.584 0.012 0.000 1.160 83 A CA -0.591 51.454 52.037 0.015 0.000 0.818 83 A CB 0.905 19.917 19.000 0.019 0.000 1.087 83 A HN 0.125 nan 8.150 nan 0.000 0.504 84 V N 4.331 124.253 119.914 0.014 0.000 2.673 84 V HA 0.109 4.229 4.120 -0.000 0.000 0.303 84 V C 0.620 176.722 176.094 0.014 0.000 1.046 84 V CA 0.521 62.828 62.300 0.013 0.000 1.126 84 V CB 0.418 32.248 31.823 0.013 0.000 0.934 84 V HN 1.052 nan 8.190 nan 0.000 0.487 85 K N 1.169 121.577 120.400 0.013 0.000 3.512 85 K HA -0.141 4.179 4.320 -0.000 0.000 0.309 85 K C 0.517 177.125 176.600 0.015 0.000 1.350 85 K CA 1.110 57.406 56.287 0.015 0.000 0.960 85 K CB -1.961 30.548 32.500 0.016 0.000 1.290 85 K HN 1.007 nan 8.250 nan 0.000 0.454 86 G N 1.106 109.913 108.800 0.012 0.000 2.557 86 G HA2 0.449 4.409 3.960 -0.000 0.000 0.292 86 G HA3 0.449 4.409 3.960 -0.000 0.000 0.292 86 G C 0.263 175.166 174.900 0.004 0.000 1.237 86 G CA -0.318 44.787 45.100 0.008 0.000 0.978 86 G HN 0.312 nan 8.290 nan 0.000 0.498 87 R N -1.352 119.146 120.500 -0.003 0.000 2.774 87 R HA 0.388 4.728 4.340 -0.000 0.000 0.269 87 R C -0.010 176.274 176.300 -0.026 0.000 1.068 87 R CA -0.195 55.897 56.100 -0.013 0.000 1.180 87 R CB 0.339 30.623 30.300 -0.026 0.000 1.077 87 R HN 0.307 nan 8.270 nan 0.000 0.513 88 S N -0.009 115.672 115.700 -0.031 0.000 2.475 88 S HA 0.325 4.795 4.470 -0.000 0.000 0.281 88 S C 1.087 175.637 174.600 -0.084 0.000 1.198 88 S CA -0.076 58.103 58.200 -0.035 0.000 1.063 88 S CB 1.198 64.390 63.200 -0.013 0.000 0.972 88 S HN 0.692 nan 8.310 nan 0.000 0.486 89 A N 4.583 127.331 122.820 -0.121 0.000 1.858 89 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 89 A C 0.860 178.150 177.584 -0.489 0.000 1.190 89 A CA 1.240 53.100 52.037 -0.293 0.000 0.617 89 A CB -0.368 18.460 19.000 -0.286 0.000 0.827 89 A HN 0.914 nan 8.150 nan 0.000 0.443 90 H N -0.628 118.434 119.070 -0.013 0.000 2.429 90 H HA 0.308 4.864 4.556 -0.000 0.000 0.231 90 H C -2.595 172.721 175.328 -0.020 0.000 1.416 90 H CA -1.667 54.369 56.048 -0.020 0.000 1.443 90 H CB 0.107 29.860 29.762 -0.016 0.000 1.591 90 H HN 0.476 nan 8.280 nan 0.000 0.507 91 P HA 0.299 nan 4.420 nan 0.000 0.278 91 P C -2.759 174.533 177.300 -0.013 0.000 1.266 91 P CA -1.649 61.465 63.100 0.023 0.000 0.807 91 P CB 0.790 32.490 31.700 0.001 0.000 1.094 92 P HA 0.179 nan 4.420 nan 0.000 0.266 92 P C -0.557 176.614 177.300 -0.215 0.000 1.195 92 P CA 0.433 63.417 63.100 -0.194 0.000 0.768 92 P CB 0.280 31.820 31.700 -0.267 0.000 0.838 93 K N 1.316 121.566 120.400 -0.249 0.000 2.324 93 K HA 0.285 4.605 4.320 -0.000 0.000 0.253 93 K C 1.047 177.528 176.600 -0.199 0.000 0.932 93 K CA -0.581 55.600 56.287 -0.175 0.000 0.799 93 K CB 1.429 33.864 32.500 -0.108 0.000 1.154 93 K HN 0.199 nan 8.250 nan 0.000 0.425 94 T N 1.804 116.274 114.554 -0.139 0.000 2.759 94 T HA -0.131 4.218 4.350 -0.000 0.000 0.269 94 T C 0.905 175.559 174.700 -0.076 0.000 1.042 94 T CA 1.738 63.779 62.100 -0.099 0.000 1.140 94 T CB -0.016 68.822 68.868 -0.050 0.000 0.864 94 T HN 0.550 nan 8.240 nan 0.000 0.455 95 E N 1.143 121.303 120.200 -0.067 0.000 2.333 95 E HA 0.022 4.372 4.350 -0.000 0.000 0.198 95 E C 0.956 177.526 176.600 -0.051 0.000 1.007 95 E CA 0.429 56.799 56.400 -0.049 0.000 0.845 95 E CB -0.100 29.574 29.700 -0.043 0.000 0.766 95 E HN 0.399 nan 8.360 nan 0.000 0.507 96 K N 2.055 122.411 120.400 -0.073 0.000 2.451 96 K HA -0.059 4.261 4.320 -0.000 0.000 0.280 96 K C -0.454 176.120 176.600 -0.044 0.000 1.020 96 K CA -0.158 56.090 56.287 -0.065 0.000 1.008 96 K CB 0.425 32.868 32.500 -0.095 0.000 0.917 96 K HN -0.132 nan 8.250 nan 0.000 0.478 97 D N 4.178 124.561 120.400 -0.028 0.000 2.344 97 D HA 0.052 4.692 4.640 -0.000 0.000 0.253 97 D C 0.083 176.379 176.300 -0.007 0.000 1.255 97 D CA 0.086 54.077 54.000 -0.014 0.000 0.894 97 D CB 0.588 41.382 40.800 -0.011 0.000 1.067 97 D HN 0.488 nan 8.370 nan 0.000 0.492 98 R N 1.507 122.009 120.500 0.003 0.000 2.359 98 R HA 0.118 4.458 4.340 -0.000 0.000 0.231 98 R C 0.680 176.991 176.300 0.020 0.000 0.913 98 R CA -0.281 55.829 56.100 0.017 0.000 1.075 98 R CB 0.334 30.657 30.300 0.039 0.000 1.087 98 R HN 0.365 nan 8.270 nan 0.000 0.515 99 S N -0.074 115.634 115.700 0.013 0.000 2.646 99 S HA 0.506 4.976 4.470 -0.000 0.000 0.276 99 S C -0.089 174.516 174.600 0.009 0.000 1.222 99 S CA -0.781 57.426 58.200 0.012 0.000 1.014 99 S CB 1.312 64.518 63.200 0.010 0.000 0.991 99 S HN 0.062 nan 8.310 nan 0.000 0.533 100 L N 1.579 122.807 121.223 0.009 0.000 2.362 100 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 100 L C -0.690 176.183 176.870 0.005 0.000 0.998 100 L CA -0.878 53.965 54.840 0.006 0.000 0.820 100 L CB 1.836 43.900 42.059 0.007 0.000 1.270 100 L HN 0.653 nan 8.230 nan 0.000 0.415 101 D N 2.051 122.453 120.400 0.003 0.000 2.348 101 D HA 0.672 5.312 4.640 -0.000 0.000 0.249 101 D C -1.027 175.274 176.300 0.002 0.000 1.110 101 D CA 0.053 54.054 54.000 0.002 0.000 0.967 101 D CB 1.643 42.444 40.800 0.001 0.000 1.139 101 D HN 0.096 nan 8.370 nan 0.000 0.466 102 L N 1.932 123.156 121.223 0.002 0.000 2.676 102 L HA 0.305 4.645 4.340 -0.000 0.000 0.262 102 L C -1.514 175.356 176.870 0.000 0.000 0.932 102 L CA -0.658 54.183 54.840 0.001 0.000 0.932 102 L CB 1.397 43.457 42.059 0.001 0.000 1.355 102 L HN 0.224 nan 8.230 nan 0.000 0.421 103 N N 2.950 121.650 118.700 -0.000 0.000 2.345 103 N HA 0.016 4.756 4.740 -0.000 0.000 0.243 103 N C 0.588 176.098 175.510 -0.001 0.000 1.246 103 N CA 0.055 53.105 53.050 -0.001 0.000 0.863 103 N CB 0.650 39.136 38.487 -0.001 0.000 1.096 103 N HN 0.578 nan 8.380 nan 0.000 0.446 104 D N 1.781 122.181 120.400 -0.001 0.000 2.117 104 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 104 D C 1.280 177.578 176.300 -0.002 0.000 0.987 104 D CA 1.347 55.346 54.000 -0.001 0.000 0.829 104 D CB 0.211 41.011 40.800 -0.000 0.000 0.961 104 D HN 0.496 nan 8.370 nan 0.000 0.460 105 K N 0.678 121.076 120.400 -0.003 0.000 2.026 105 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 105 K C 2.136 178.733 176.600 -0.006 0.000 1.048 105 K CA 0.928 57.213 56.287 -0.004 0.000 0.929 105 K CB -0.076 32.422 32.500 -0.004 0.000 0.713 105 K HN 0.112 nan 8.250 nan 0.000 0.439 106 E N 0.576 120.773 120.200 -0.005 0.000 2.118 106 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 106 E C 2.175 178.771 176.600 -0.006 0.000 0.992 106 E CA 1.046 57.443 56.400 -0.005 0.000 0.804 106 E CB 0.117 29.815 29.700 -0.004 0.000 0.741 106 E HN 0.155 nan 8.360 nan 0.000 0.458 107 R N 0.276 120.773 120.500 -0.005 0.000 2.075 107 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 107 R C 2.252 178.547 176.300 -0.009 0.000 1.126 107 R CA 1.604 57.700 56.100 -0.005 0.000 0.963 107 R CB 0.004 30.302 30.300 -0.003 0.000 0.858 107 R HN 0.215 nan 8.270 nan 0.000 0.435 108 Q N 0.282 120.077 119.800 -0.009 0.000 2.124 108 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 108 Q C 2.088 178.076 176.000 -0.019 0.000 0.977 108 Q CA 1.220 57.015 55.803 -0.013 0.000 0.850 108 Q CB -0.132 28.600 28.738 -0.010 0.000 0.901 108 Q HN 0.234 nan 8.270 nan 0.000 0.429 109 L N 0.703 121.915 121.223 -0.017 0.000 2.083 109 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 109 L C 2.104 178.958 176.870 -0.025 0.000 1.083 109 L CA 2.089 56.917 54.840 -0.021 0.000 0.752 109 L CB -0.861 41.189 42.059 -0.015 0.000 0.899 109 L HN 0.112 nan 8.230 nan 0.000 0.433 110 A N -1.192 121.616 122.820 -0.020 0.000 1.930 110 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 110 A C 2.250 179.817 177.584 -0.028 0.000 1.175 110 A CA 1.781 53.806 52.037 -0.020 0.000 0.627 110 A CB -1.005 17.988 19.000 -0.012 0.000 0.815 110 A HN 0.306 nan 8.150 nan 0.000 0.443 111 V N 0.075 119.971 119.914 -0.029 0.000 2.295 111 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 111 V C 2.627 178.682 176.094 -0.066 0.000 1.049 111 V CA 2.362 64.640 62.300 -0.036 0.000 1.024 111 V CB -0.866 30.941 31.823 -0.027 0.000 0.648 111 V HN 0.542 nan 8.190 nan 0.000 0.447 112 R N -0.085 120.372 120.500 -0.072 0.000 2.091 112 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 112 R C 2.668 178.895 176.300 -0.122 0.000 1.136 112 R CA 1.679 57.712 56.100 -0.111 0.000 0.959 112 R CB -0.618 29.633 30.300 -0.082 0.000 0.856 112 R HN 0.459 nan 8.270 nan 0.000 0.437 113 S N 0.076 115.730 115.700 -0.076 0.000 2.383 113 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 113 S C 1.973 176.536 174.600 -0.062 0.000 1.026 113 S CA 1.141 59.306 58.200 -0.060 0.000 0.981 113 S CB -0.086 63.093 63.200 -0.034 0.000 0.818 113 S HN 0.461 nan 8.310 nan 0.000 0.472 114 A N 1.002 123.787 122.820 -0.058 0.000 1.929 114 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 114 A C 2.032 179.574 177.584 -0.070 0.000 1.176 114 A CA 1.066 53.077 52.037 -0.043 0.000 0.628 114 A CB -0.704 18.280 19.000 -0.027 0.000 0.816 114 A HN 0.497 nan 8.150 nan 0.000 0.444 115 L N -0.083 121.054 121.223 -0.143 0.000 2.012 115 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 115 L C 2.840 179.484 176.870 -0.377 0.000 1.073 115 L CA 2.098 56.766 54.840 -0.287 0.000 0.748 115 L CB -1.023 40.757 42.059 -0.466 0.000 0.891 115 L HN 0.386 nan 8.230 nan 0.000 0.431 116 A N -1.117 121.523 122.820 -0.299 0.000 1.972 116 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 116 A C 2.355 179.942 177.584 0.004 0.000 1.169 116 A CA 1.536 53.490 52.037 -0.139 0.000 0.635 116 A CB -0.870 18.077 19.000 -0.087 0.000 0.810 116 A HN 0.466 nan 8.150 nan 0.000 0.446 117 A N -1.296 121.521 122.820 -0.005 0.000 2.121 117 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 117 A C 2.099 179.719 177.584 0.060 0.000 1.154 117 A CA 1.857 53.913 52.037 0.032 0.000 0.679 117 A CB -0.914 18.100 19.000 0.023 0.000 0.795 117 A HN 0.387 nan 8.150 nan 0.000 0.458 118 T N -0.172 114.432 114.554 0.084 0.000 2.995 118 T HA 0.107 4.457 4.350 -0.000 0.000 0.269 118 T C 1.715 176.505 174.700 0.151 0.000 1.091 118 T CA 1.147 63.324 62.100 0.128 0.000 1.128 118 T CB -0.145 68.871 68.868 0.248 0.000 0.891 118 T HN 0.530 nan 8.240 nan 0.000 0.492 119 A N 0.796 123.739 122.820 0.205 0.000 2.307 119 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 119 A C 0.714 178.343 177.584 0.075 0.000 1.228 119 A CA -0.104 52.019 52.037 0.143 0.000 0.857 119 A CB 0.106 19.241 19.000 0.224 0.000 0.897 119 A HN 0.239 nan 8.150 nan 0.000 0.495 120 D N 0.365 120.808 120.400 0.071 0.000 2.477 120 D HA 0.526 5.165 4.640 -0.000 0.000 0.239 120 D C 1.229 177.579 176.300 0.082 0.000 1.102 120 D CA 0.371 54.411 54.000 0.067 0.000 0.901 120 D CB 0.998 41.836 40.800 0.064 0.000 1.026 120 D HN 0.104 nan 8.370 nan 0.000 0.515 121 A N 3.843 126.718 122.820 0.092 0.000 1.971 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 121 A C 1.728 179.450 177.584 0.230 0.000 1.182 121 A CA 1.587 53.735 52.037 0.185 0.000 0.649 121 A CB -0.140 18.981 19.000 0.202 0.000 0.818 121 A HN 0.575 nan 8.150 nan 0.000 0.458 122 D N -0.373 120.109 120.400 0.136 0.000 2.117 122 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 122 D C 2.016 178.381 176.300 0.108 0.000 0.982 122 D CA 1.074 55.136 54.000 0.103 0.000 0.828 122 D CB -0.250 40.589 40.800 0.065 0.000 0.967 122 D HN 0.465 nan 8.370 nan 0.000 0.464 123 L N 0.837 122.122 121.223 0.103 0.000 1.994 123 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 123 L C 2.643 179.598 176.870 0.142 0.000 1.071 123 L CA 0.775 55.673 54.840 0.097 0.000 0.745 123 L CB -0.278 41.827 42.059 0.078 0.000 0.892 123 L HN -0.084 nan 8.230 nan 0.000 0.431 124 V N 0.082 120.101 119.914 0.175 0.000 2.380 124 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 124 V C 2.662 178.997 176.094 0.402 0.000 1.063 124 V CA 1.901 64.350 62.300 0.248 0.000 1.055 124 V CB -0.950 30.942 31.823 0.115 0.000 0.657 124 V HN 0.542 nan 8.190 nan 0.000 0.455 125 A N -0.588 122.443 122.820 0.351 0.000 1.929 125 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 125 A C 2.030 179.673 177.584 0.099 0.000 1.176 125 A CA 1.662 53.809 52.037 0.184 0.000 0.628 125 A CB -0.491 18.518 19.000 0.015 0.000 0.816 125 A HN 0.517 nan 8.150 nan 0.000 0.444 126 D N -0.597 119.858 120.400 0.093 0.000 2.144 126 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 126 D C 2.016 178.344 176.300 0.047 0.000 0.978 126 D CA 0.981 55.012 54.000 0.052 0.000 0.833 126 D CB -0.306 40.523 40.800 0.047 0.000 0.961 126 D HN 0.467 nan 8.370 nan 0.000 0.470 127 R N -0.321 120.230 120.500 0.085 0.000 2.200 127 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 127 R C 1.279 177.551 176.300 -0.047 0.000 1.127 127 R CA 1.507 57.636 56.100 0.049 0.000 0.989 127 R CB 0.107 30.489 30.300 0.137 0.000 0.869 127 R HN 0.315 nan 8.270 nan 0.000 0.459 128 G N -1.377 107.412 108.800 -0.018 0.000 2.380 128 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.197 128 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.197 128 G C -0.494 174.370 174.900 -0.060 0.000 1.001 128 G CA -0.022 45.029 45.100 -0.081 0.000 0.668 128 G HN 0.499 nan 8.290 nan 0.000 0.483 129 H N 1.905 121.036 119.070 0.102 0.000 3.064 129 H HA 0.395 4.951 4.556 -0.000 0.000 0.329 129 H C 0.006 175.434 175.328 0.166 0.000 1.020 129 H CA 0.681 56.825 56.048 0.160 0.000 1.402 129 H CB 0.638 30.539 29.762 0.231 0.000 1.379 129 H HN 0.076 nan 8.280 nan 0.000 0.594 130 E N 4.122 124.465 120.200 0.238 0.000 2.081 130 E HA 0.214 4.564 4.350 -0.000 0.000 0.281 130 E C -0.805 175.908 176.600 0.189 0.000 0.986 130 E CA -0.360 56.091 56.400 0.084 0.000 0.796 130 E CB 0.452 30.171 29.700 0.031 0.000 1.085 130 E HN 0.476 nan 8.360 nan 0.000 0.398 131 F N -0.679 119.283 119.950 0.020 0.000 2.686 131 F HA 0.501 5.028 4.527 -0.000 0.000 0.311 131 F C -0.494 175.308 175.800 0.003 0.000 1.128 131 F CA -1.096 56.907 58.000 0.003 0.000 0.946 131 F CB 1.495 40.485 39.000 -0.017 0.000 1.336 131 F HN -0.090 nan 8.300 nan 0.000 0.457 132 D N 1.997 122.504 120.400 0.179 0.000 2.943 132 D HA 0.220 4.860 4.640 -0.000 0.000 0.347 132 D C -0.684 175.710 176.300 0.157 0.000 1.305 132 D CA 0.001 54.049 54.000 0.081 0.000 0.870 132 D CB 1.023 41.849 40.800 0.045 0.000 1.081 132 D HN 0.631 nan 8.370 nan 0.000 0.492 133 R N 0.231 120.921 120.500 0.317 0.000 2.867 133 R HA 0.291 4.631 4.340 -0.000 0.000 0.268 133 R C -0.476 175.970 176.300 0.244 0.000 1.014 133 R CA -0.473 55.762 56.100 0.226 0.000 0.946 133 R CB 2.003 32.388 30.300 0.142 0.000 1.208 133 R HN -0.237 nan 8.270 nan 0.000 0.477 134 D N 0.382 120.865 120.400 0.138 0.000 2.514 134 D HA 0.051 4.691 4.640 -0.000 0.000 0.249 134 D C -0.477 175.875 176.300 0.086 0.000 1.036 134 D CA 0.618 54.691 54.000 0.121 0.000 0.911 134 D CB 0.604 41.452 40.800 0.080 0.000 1.145 134 D HN 0.465 nan 8.370 nan 0.000 0.495 135 E N 0.784 121.014 120.200 0.051 0.000 2.301 135 E HA 0.478 4.828 4.350 -0.000 0.000 0.275 135 E C -0.762 175.809 176.600 -0.048 0.000 1.030 135 E CA -0.275 56.134 56.400 0.015 0.000 0.852 135 E CB 2.734 32.458 29.700 0.039 0.000 1.060 135 E HN -0.242 nan 8.360 nan 0.000 0.401 136 V N 3.918 123.793 119.914 -0.065 0.000 3.000 136 V HA 0.327 4.447 4.120 -0.000 0.000 0.300 136 V C -2.353 173.695 176.094 -0.078 0.000 1.251 136 V CA -1.757 60.471 62.300 -0.119 0.000 0.972 136 V CB 2.527 34.239 31.823 -0.185 0.000 1.065 136 V HN 0.629 nan 8.190 nan 0.000 0.431 137 P HA 0.226 nan 4.420 nan 0.000 0.275 137 P C -0.714 176.539 177.300 -0.079 0.000 1.266 137 P CA -0.061 63.016 63.100 -0.038 0.000 0.793 137 P CB 0.917 32.740 31.700 0.205 0.000 1.074 138 V N 1.079 120.929 119.914 -0.106 0.000 2.406 138 V HA 0.124 4.244 4.120 -0.000 0.000 0.272 138 V C 0.549 176.618 176.094 -0.042 0.000 1.043 138 V CA -0.332 61.885 62.300 -0.139 0.000 0.915 138 V CB 1.107 32.773 31.823 -0.260 0.000 0.988 138 V HN 0.214 nan 8.190 nan 0.000 0.466 139 V N 6.289 126.217 119.914 0.023 0.000 2.472 139 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 139 V C -0.047 176.112 176.094 0.108 0.000 1.037 139 V CA -0.371 61.966 62.300 0.061 0.000 0.908 139 V CB 1.868 33.703 31.823 0.020 0.000 0.985 139 V HN 0.605 nan 8.190 nan 0.000 0.454 140 V N 2.922 122.870 119.914 0.056 0.000 2.962 140 V HA 0.493 4.613 4.120 -0.000 0.000 0.313 140 V C 0.161 176.311 176.094 0.092 0.000 1.099 140 V CA -0.757 61.587 62.300 0.072 0.000 0.971 140 V CB 2.729 34.523 31.823 -0.048 0.000 1.028 140 V HN 1.005 nan 8.190 nan 0.000 0.430 141 S N 0.973 116.742 115.700 0.115 0.000 2.563 141 S HA 0.025 4.495 4.470 -0.000 0.000 0.284 141 S C 0.635 175.323 174.600 0.146 0.000 1.331 141 S CA -0.216 58.049 58.200 0.108 0.000 1.047 141 S CB 0.357 63.615 63.200 0.097 0.000 0.859 141 S HN 0.740 nan 8.310 nan 0.000 0.514 142 D N 1.021 121.493 120.400 0.120 0.000 2.354 142 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 142 D C 0.851 177.237 176.300 0.142 0.000 0.970 142 D CA 0.827 54.908 54.000 0.135 0.000 0.905 142 D CB -0.278 40.578 40.800 0.093 0.000 0.903 142 D HN 0.614 nan 8.370 nan 0.000 0.508 143 D N 0.070 120.547 120.400 0.129 0.000 2.309 143 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 143 D C 1.727 178.096 176.300 0.115 0.000 0.968 143 D CA 0.114 54.172 54.000 0.098 0.000 0.882 143 D CB -0.330 40.518 40.800 0.080 0.000 0.918 143 D HN 0.240 nan 8.370 nan 0.000 0.503 144 F N 2.275 122.250 119.950 0.042 0.000 2.154 144 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 144 F C 2.019 177.833 175.800 0.022 0.000 1.087 144 F CA 1.406 59.430 58.000 0.041 0.000 1.274 144 F CB -0.001 39.042 39.000 0.071 0.000 1.009 144 F HN -0.095 nan 8.300 nan 0.000 0.485 145 E N -0.357 119.860 120.200 0.028 0.000 2.204 145 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 145 E C 1.399 177.919 176.600 -0.134 0.000 0.990 145 E CA 1.190 57.550 56.400 -0.066 0.000 0.821 145 E CB -0.271 29.454 29.700 0.043 0.000 0.750 145 E HN 0.551 nan 8.360 nan 0.000 0.477 146 D N 0.357 120.696 120.400 -0.102 0.000 2.355 146 D HA 0.020 4.660 4.640 -0.000 0.000 0.218 146 D C 0.780 176.999 176.300 -0.136 0.000 1.004 146 D CA 0.233 54.179 54.000 -0.091 0.000 0.880 146 D CB 0.238 41.012 40.800 -0.043 0.000 0.911 146 D HN 0.137 nan 8.370 nan 0.000 0.528 147 L N 0.428 121.512 121.223 -0.231 0.000 2.482 147 L HA -0.003 4.337 4.340 -0.000 0.000 0.273 147 L C 1.493 178.238 176.870 -0.209 0.000 1.228 147 L CA -0.182 54.515 54.840 -0.238 0.000 0.827 147 L CB 1.251 43.084 42.059 -0.375 0.000 1.099 147 L HN -0.193 nan 8.230 nan 0.000 0.494 148 V N -0.859 118.962 119.914 -0.154 0.000 3.159 148 V HA 0.099 4.219 4.120 -0.000 0.000 0.234 148 V C 0.314 176.340 176.094 -0.113 0.000 1.313 148 V CA 0.190 62.416 62.300 -0.124 0.000 1.271 148 V CB 0.488 32.260 31.823 -0.085 0.000 1.053 148 V HN 0.572 nan 8.190 nan 0.000 0.476 149 K N 1.221 121.564 120.400 -0.096 0.000 2.249 149 K HA 0.342 4.662 4.320 -0.000 0.000 0.280 149 K C 1.044 177.593 176.600 -0.085 0.000 1.033 149 K CA 0.027 56.268 56.287 -0.076 0.000 0.946 149 K CB 1.323 33.791 32.500 -0.054 0.000 1.005 149 K HN 0.132 nan 8.250 nan 0.000 0.469 150 T N 2.208 116.718 114.554 -0.073 0.000 2.746 150 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 150 T C 1.604 176.281 174.700 -0.038 0.000 1.039 150 T CA 1.402 63.461 62.100 -0.069 0.000 1.142 150 T CB 0.093 68.930 68.868 -0.051 0.000 0.866 150 T HN 0.485 nan 8.240 nan 0.000 0.444 151 Q N 0.696 120.480 119.800 -0.027 0.000 2.234 151 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 151 Q C 2.196 178.188 176.000 -0.013 0.000 0.980 151 Q CA 1.114 56.907 55.803 -0.015 0.000 0.869 151 Q CB -0.229 28.498 28.738 -0.017 0.000 0.912 151 Q HN 0.646 nan 8.270 nan 0.000 0.436 152 E N 0.147 120.333 120.200 -0.023 0.000 2.106 152 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 152 E C 2.049 178.660 176.600 0.019 0.000 0.984 152 E CA 0.955 57.348 56.400 -0.012 0.000 0.806 152 E CB 0.193 29.874 29.700 -0.033 0.000 0.750 152 E HN 0.104 nan 8.360 nan 0.000 0.458 153 V N 0.559 120.479 119.914 0.011 0.000 2.626 153 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 153 V C 2.209 178.374 176.094 0.119 0.000 1.067 153 V CA 0.963 63.318 62.300 0.091 0.000 1.081 153 V CB -0.191 31.640 31.823 0.012 0.000 0.686 153 V HN 0.140 nan 8.190 nan 0.000 0.468 154 V N -0.162 119.792 119.914 0.067 0.000 2.261 154 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 154 V C 2.587 178.684 176.094 0.005 0.000 1.047 154 V CA 2.437 64.772 62.300 0.058 0.000 1.015 154 V CB -0.769 31.052 31.823 -0.002 0.000 0.642 154 V HN 0.560 nan 8.190 nan 0.000 0.446 155 S N 0.043 115.740 115.700 -0.005 0.000 2.374 155 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 155 S C 1.889 176.506 174.600 0.027 0.000 1.037 155 S CA 2.011 60.205 58.200 -0.009 0.000 1.024 155 S CB -0.507 62.694 63.200 0.001 0.000 0.861 155 S HN 0.443 nan 8.310 nan 0.000 0.456 156 L N 1.731 122.997 121.223 0.071 0.000 2.046 156 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 156 L C 1.898 178.816 176.870 0.081 0.000 1.077 156 L CA 1.611 56.509 54.840 0.096 0.000 0.747 156 L CB -0.643 41.516 42.059 0.167 0.000 0.896 156 L HN 0.297 nan 8.230 nan 0.000 0.432 157 L N -0.895 120.399 121.223 0.117 0.000 2.093 157 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 157 L C 2.479 179.410 176.870 0.101 0.000 1.085 157 L CA 1.239 56.156 54.840 0.129 0.000 0.755 157 L CB -0.614 41.590 42.059 0.242 0.000 0.904 157 L HN 0.349 nan 8.230 nan 0.000 0.435 158 E N 0.446 120.680 120.200 0.056 0.000 2.072 158 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 158 E C 2.331 178.946 176.600 0.024 0.000 0.985 158 E CA 1.097 57.509 56.400 0.020 0.000 0.801 158 E CB -0.158 29.490 29.700 -0.087 0.000 0.750 158 E HN 0.482 nan 8.360 nan 0.000 0.452 159 A N 1.241 124.073 122.820 0.019 0.000 1.972 159 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 159 A C 2.040 179.627 177.584 0.005 0.000 1.169 159 A CA 0.921 52.972 52.037 0.022 0.000 0.635 159 A CB -0.393 18.628 19.000 0.036 0.000 0.810 159 A HN 0.139 nan 8.150 nan 0.000 0.446 160 L N -0.399 120.810 121.223 -0.024 0.000 2.612 160 L HA 0.038 4.378 4.340 -0.000 0.000 0.230 160 L C -0.322 176.515 176.870 -0.056 0.000 1.140 160 L CA 0.037 54.812 54.840 -0.108 0.000 0.896 160 L CB -0.401 41.545 42.059 -0.188 0.000 1.065 160 L HN 0.360 nan 8.230 nan 0.000 0.447 161 D N -0.195 120.214 120.400 0.014 0.000 2.708 161 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 161 D C 0.752 177.103 176.300 0.085 0.000 1.146 161 D CA 0.673 54.706 54.000 0.055 0.000 0.662 161 D CB -1.034 39.796 40.800 0.050 0.000 1.059 161 D HN 0.207 nan 8.370 nan 0.000 0.428 162 V N -0.578 119.385 119.914 0.082 0.000 3.398 162 V HA -0.018 4.102 4.120 -0.000 0.000 0.298 162 V C 1.660 177.823 176.094 0.115 0.000 1.496 162 V CA 0.485 62.832 62.300 0.078 0.000 1.044 162 V CB 0.414 32.213 31.823 -0.041 0.000 0.880 162 V HN 0.330 nan 8.190 nan 0.000 0.443 163 H N 1.064 120.168 119.070 0.057 0.000 2.491 163 H HA 0.044 4.600 4.556 -0.000 0.000 0.290 163 H C 2.037 177.408 175.328 0.072 0.000 1.050 163 H CA 1.692 57.781 56.048 0.068 0.000 1.309 163 H CB 0.220 30.017 29.762 0.058 0.000 1.392 163 H HN 0.452 nan 8.280 nan 0.000 0.554 164 A N 0.202 123.054 122.820 0.054 0.000 1.986 164 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 164 A C 2.139 179.703 177.584 -0.033 0.000 1.171 164 A CA 1.985 54.027 52.037 0.008 0.000 0.640 164 A CB -0.575 18.460 19.000 0.059 0.000 0.811 164 A HN 0.592 nan 8.150 nan 0.000 0.451 165 D N -0.259 120.147 120.400 0.010 0.000 2.144 165 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 165 D C 1.705 177.991 176.300 -0.023 0.000 0.978 165 D CA 1.083 55.111 54.000 0.047 0.000 0.833 165 D CB -0.202 40.673 40.800 0.125 0.000 0.961 165 D HN 0.509 nan 8.370 nan 0.000 0.470 166 I N 0.432 120.928 120.570 -0.124 0.000 2.394 166 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 166 I C 1.516 177.535 176.117 -0.163 0.000 1.136 166 I CA 0.882 62.094 61.300 -0.146 0.000 1.425 166 I CB -0.172 37.686 38.000 -0.237 0.000 1.079 166 I HN -0.038 nan 8.210 nan 0.000 0.425 167 D N 0.507 120.769 120.400 -0.231 0.000 2.178 167 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 167 D C 2.177 178.447 176.300 -0.049 0.000 0.974 167 D CA 0.844 54.775 54.000 -0.115 0.000 0.841 167 D CB -0.233 40.519 40.800 -0.079 0.000 0.953 167 D HN 0.249 nan 8.370 nan 0.000 0.478 168 R N 0.631 121.107 120.500 -0.041 0.000 2.081 168 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 168 R C 1.817 178.110 176.300 -0.013 0.000 1.131 168 R CA 1.417 57.507 56.100 -0.018 0.000 0.960 168 R CB -0.086 30.210 30.300 -0.007 0.000 0.856 168 R HN 0.079 nan 8.270 nan 0.000 0.436 169 A N 0.190 123.004 122.820 -0.010 0.000 2.206 169 A HA -0.059 4.261 4.320 -0.000 0.000 0.211 169 A C 0.798 178.382 177.584 -0.000 0.000 1.158 169 A CA 0.678 52.715 52.037 0.001 0.000 0.761 169 A CB -0.065 18.944 19.000 0.016 0.000 0.801 169 A HN 0.345 nan 8.150 nan 0.000 0.473 170 D N 1.194 121.589 120.400 -0.008 0.000 3.008 170 D HA 0.147 4.787 4.640 -0.000 0.000 0.242 170 D C -0.504 175.798 176.300 0.004 0.000 1.222 170 D CA 0.244 54.242 54.000 -0.003 0.000 0.883 170 D CB -0.499 40.299 40.800 -0.003 0.000 1.110 170 D HN 0.534 nan 8.370 nan 0.000 0.455 171 E N -0.117 120.088 120.200 0.008 0.000 2.334 171 E HA 0.169 4.519 4.350 -0.000 0.000 0.280 171 E C -0.638 175.981 176.600 0.033 0.000 0.899 171 E CA -0.666 55.745 56.400 0.019 0.000 0.813 171 E CB 1.194 30.904 29.700 0.016 0.000 1.318 171 E HN 0.162 nan 8.360 nan 0.000 0.399 172 T N 0.045 114.631 114.554 0.053 0.000 2.922 172 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 172 T C -0.030 174.749 174.700 0.131 0.000 1.005 172 T CA -0.877 61.285 62.100 0.102 0.000 1.061 172 T CB 1.924 70.870 68.868 0.131 0.000 1.007 172 T HN 0.289 nan 8.240 nan 0.000 0.502 173 K N 2.080 122.557 120.400 0.129 0.000 2.206 173 K HA 0.468 4.788 4.320 -0.000 0.000 0.264 173 K C -0.939 175.693 176.600 0.052 0.000 0.967 173 K CA -0.889 55.443 56.287 0.074 0.000 0.844 173 K CB 0.997 33.519 32.500 0.037 0.000 1.099 173 K HN 0.688 nan 8.250 nan 0.000 0.441 174 I N 5.393 125.946 120.570 -0.028 0.000 2.287 174 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 174 I C 0.066 176.110 176.117 -0.121 0.000 1.069 174 I CA -0.543 60.647 61.300 -0.184 0.000 1.237 174 I CB 0.904 38.773 38.000 -0.218 0.000 1.418 174 I HN 0.510 nan 8.210 nan 0.000 0.481 175 K N 4.517 124.848 120.400 -0.115 0.000 2.469 175 K HA 0.276 4.596 4.320 -0.000 0.000 0.274 175 K C 0.268 176.825 176.600 -0.071 0.000 0.983 175 K CA -0.255 55.989 56.287 -0.072 0.000 0.974 175 K CB 0.515 32.980 32.500 -0.058 0.000 0.913 175 K HN 0.661 nan 8.250 nan 0.000 0.493 176 A N 1.649 124.440 122.820 -0.048 0.000 2.316 176 A HA 0.667 4.987 4.320 -0.000 0.000 0.284 176 A C 0.485 178.046 177.584 -0.039 0.000 1.115 176 A CA 0.423 52.435 52.037 -0.042 0.000 0.812 176 A CB 0.371 19.354 19.000 -0.030 0.000 1.064 176 A HN 0.823 nan 8.150 nan 0.000 0.489 177 G N 0.271 109.049 108.800 -0.038 0.000 2.525 177 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.685 177 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.685 177 G C -0.035 174.842 174.900 -0.039 0.000 1.290 177 G CA -0.065 45.014 45.100 -0.034 0.000 0.915 177 G HN 0.750 nan 8.290 nan 0.000 0.548 178 Q N 0.029 119.809 119.800 -0.034 0.000 2.373 178 Q HA 0.170 4.510 4.340 -0.000 0.000 0.206 178 Q C 2.361 178.338 176.000 -0.038 0.000 0.942 178 Q CA 0.705 56.487 55.803 -0.035 0.000 0.953 178 Q CB 0.084 28.804 28.738 -0.029 0.000 1.022 178 Q HN 0.893 nan 8.270 nan 0.000 0.502 179 G N 0.517 109.292 108.800 -0.041 0.000 2.432 179 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 179 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 179 G C 1.396 176.271 174.900 -0.041 0.000 1.135 179 G CA 1.012 46.088 45.100 -0.040 0.000 0.767 179 G HN 0.386 nan 8.290 nan 0.000 0.550 180 S N 1.005 116.672 115.700 -0.055 0.000 2.387 180 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 180 S C 2.591 177.166 174.600 -0.040 0.000 1.035 180 S CA 1.728 59.890 58.200 -0.064 0.000 1.014 180 S CB -0.431 62.718 63.200 -0.085 0.000 0.836 180 S HN 0.585 nan 8.310 nan 0.000 0.466 181 A N 0.766 123.565 122.820 -0.034 0.000 2.172 181 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 181 A C 1.960 179.532 177.584 -0.020 0.000 1.154 181 A CA 0.688 52.710 52.037 -0.025 0.000 0.701 181 A CB -0.251 18.735 19.000 -0.024 0.000 0.789 181 A HN 0.658 nan 8.150 nan 0.000 0.465 182 R N -1.747 118.739 120.500 -0.022 0.000 2.577 182 R HA 0.322 4.662 4.340 -0.000 0.000 0.344 182 R C 0.922 177.216 176.300 -0.009 0.000 1.037 182 R CA 0.432 56.520 56.100 -0.019 0.000 1.102 182 R CB 0.361 30.643 30.300 -0.031 0.000 1.313 182 R HN 0.548 nan 8.270 nan 0.000 0.561 183 G N 1.983 110.781 108.800 -0.002 0.000 2.157 183 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.239 183 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.239 183 G C 0.355 175.270 174.900 0.026 0.000 0.982 183 G CA -0.380 44.730 45.100 0.016 0.000 0.650 183 G HN 0.307 nan 8.290 nan 0.000 0.527 184 R N 0.128 120.631 120.500 0.005 0.000 3.130 184 R HA 0.329 4.669 4.340 -0.000 0.000 0.348 184 R C 1.588 177.875 176.300 -0.021 0.000 1.241 184 R CA 0.017 56.123 56.100 0.009 0.000 1.141 184 R CB 0.424 30.721 30.300 -0.005 0.000 1.453 184 R HN 0.330 nan 8.270 nan 0.000 0.590 185 K N 0.431 120.804 120.400 -0.045 0.000 2.057 185 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 185 K C -0.177 176.238 176.600 -0.308 0.000 1.050 185 K CA 1.358 57.509 56.287 -0.227 0.000 0.935 185 K CB 0.209 32.492 32.500 -0.362 0.000 0.715 185 K HN 0.095 nan 8.250 nan 0.000 0.439 186 Y N -0.165 120.132 120.300 -0.005 0.000 2.534 186 Y HA 0.374 4.924 4.550 -0.000 0.000 0.329 186 Y C -0.067 175.830 175.900 -0.004 0.000 1.154 186 Y CA -1.017 57.081 58.100 -0.004 0.000 1.192 186 Y CB 1.405 39.864 38.460 -0.002 0.000 1.275 186 Y HN 0.036 nan 8.280 nan 0.000 0.491 187 R N 0.545 121.154 120.500 0.182 0.000 2.692 187 R HA 0.769 5.109 4.340 -0.000 0.000 0.269 187 R C -1.897 174.453 176.300 0.084 0.000 1.030 187 R CA -1.082 55.075 56.100 0.096 0.000 0.882 187 R CB 1.848 32.179 30.300 0.052 0.000 1.250 187 R HN 0.837 nan 8.270 nan 0.000 0.465 188 R N 0.642 121.172 120.500 0.051 0.000 2.710 188 R HA 0.599 4.939 4.340 -0.000 0.000 0.270 188 R C -2.818 173.494 176.300 0.019 0.000 1.021 188 R CA -2.028 54.094 56.100 0.036 0.000 0.889 188 R CB 1.338 31.657 30.300 0.032 0.000 1.243 188 R HN 0.512 nan 8.270 nan 0.000 0.464 189 P HA 0.080 nan 4.420 nan 0.000 0.268 189 P C -0.937 176.365 177.300 0.003 0.000 1.208 189 P CA -0.137 62.958 63.100 -0.010 0.000 0.777 189 P CB 0.607 32.294 31.700 -0.021 0.000 0.875 190 A N 1.739 124.557 122.820 -0.004 0.000 2.289 190 A HA 0.518 4.838 4.320 -0.000 0.000 0.298 190 A C 0.864 178.500 177.584 0.088 0.000 1.208 190 A CA 0.003 52.064 52.037 0.040 0.000 0.845 190 A CB 0.057 19.085 19.000 0.048 0.000 1.125 190 A HN 0.585 nan 8.150 nan 0.000 0.517 191 S N 3.275 119.045 115.700 0.117 0.000 3.997 191 S HA 0.578 5.047 4.470 -0.000 0.000 0.204 191 S C 0.360 175.025 174.600 0.108 0.000 1.001 191 S CA -0.434 57.865 58.200 0.165 0.000 1.662 191 S CB -0.542 62.719 63.200 0.101 0.000 0.765 191 S HN 0.563 nan 8.310 nan 0.000 0.681 192 I N 2.123 122.692 120.570 -0.003 0.000 2.529 192 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 192 I C -0.666 175.299 176.117 -0.254 0.000 1.082 192 I CA -0.506 60.647 61.300 -0.246 0.000 1.406 192 I CB 0.930 38.659 38.000 -0.451 0.000 1.405 192 I HN 0.382 nan 8.210 nan 0.000 0.548 193 L N 7.833 128.832 121.223 -0.373 0.000 2.265 193 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 193 L C -1.126 175.483 176.870 -0.435 0.000 1.033 193 L CA 0.225 54.912 54.840 -0.255 0.000 0.814 193 L CB 0.252 42.179 42.059 -0.220 0.000 1.203 193 L HN 0.209 nan 8.230 nan 0.000 0.423 194 F N 5.232 125.104 119.950 -0.130 0.000 2.391 194 F HA 0.442 4.969 4.527 -0.000 0.000 0.359 194 F C 0.119 175.835 175.800 -0.139 0.000 1.122 194 F CA -0.593 57.325 58.000 -0.135 0.000 1.120 194 F CB 1.279 40.294 39.000 0.026 0.000 1.142 194 F HN 0.118 nan 8.300 nan 0.000 0.483 195 V N 3.513 123.336 119.914 -0.151 0.000 2.311 195 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 195 V C 0.256 176.368 176.094 0.028 0.000 1.022 195 V CA -0.627 61.590 62.300 -0.139 0.000 0.830 195 V CB 0.775 32.327 31.823 -0.451 0.000 1.012 195 V HN 0.896 nan 8.190 nan 0.000 0.452 196 T N 1.055 115.678 114.554 0.115 0.000 2.876 196 T HA 0.458 4.808 4.350 -0.000 0.000 0.277 196 T C 0.915 175.691 174.700 0.126 0.000 0.997 196 T CA 0.179 62.376 62.100 0.163 0.000 0.966 196 T CB 1.917 70.902 68.868 0.196 0.000 1.312 196 T HN 0.388 nan 8.240 nan 0.000 0.598 197 S N -1.280 114.491 115.700 0.118 0.000 2.731 197 S HA 0.112 4.582 4.470 -0.000 0.000 0.244 197 S C 1.206 175.847 174.600 0.069 0.000 1.084 197 S CA 0.161 58.417 58.200 0.093 0.000 0.877 197 S CB -0.341 62.915 63.200 0.093 0.000 0.798 197 S HN 0.671 nan 8.310 nan 0.000 0.496 198 D N 1.430 121.867 120.400 0.063 0.000 2.110 198 D HA 0.145 4.785 4.640 -0.000 0.000 0.202 198 D C 0.246 176.567 176.300 0.036 0.000 0.975 198 D CA 1.021 55.047 54.000 0.043 0.000 0.839 198 D CB 0.120 40.941 40.800 0.035 0.000 0.996 198 D HN 0.577 nan 8.370 nan 0.000 0.464 199 E N -0.312 119.910 120.200 0.036 0.000 2.390 199 E HA 0.392 4.742 4.350 -0.000 0.000 0.277 199 E C -2.755 173.866 176.600 0.034 0.000 0.939 199 E CA -1.953 54.463 56.400 0.026 0.000 0.769 199 E CB 2.456 32.160 29.700 0.008 0.000 1.251 199 E HN -0.193 nan 8.360 nan 0.000 0.450 200 P HA -0.056 nan 4.420 nan 0.000 0.267 200 P C -0.484 176.825 177.300 0.015 0.000 1.200 200 P CA -0.053 63.071 63.100 0.039 0.000 0.772 200 P CB 0.544 32.261 31.700 0.028 0.000 0.855 201 S N 1.492 117.209 115.700 0.028 0.000 2.443 201 S HA 0.047 4.517 4.470 -0.000 0.000 0.284 201 S C 1.065 175.600 174.600 -0.107 0.000 1.206 201 S CA -0.079 58.083 58.200 -0.064 0.000 1.074 201 S CB -0.724 62.443 63.200 -0.055 0.000 0.963 201 S HN 0.379 nan 8.310 nan 0.000 0.501 202 T N 5.043 119.528 114.554 -0.114 0.000 2.951 202 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 202 T C 2.075 176.693 174.700 -0.137 0.000 1.073 202 T CA 1.067 63.106 62.100 -0.101 0.000 1.134 202 T CB -0.276 68.542 68.868 -0.083 0.000 0.884 202 T HN 0.746 nan 8.240 nan 0.000 0.479 203 A N 1.169 123.869 122.820 -0.200 0.000 1.968 203 A HA 0.381 4.701 4.320 -0.000 0.000 0.217 203 A C 2.476 179.916 177.584 -0.240 0.000 1.169 203 A CA 1.420 53.325 52.037 -0.221 0.000 0.638 203 A CB -0.661 18.161 19.000 -0.296 0.000 0.812 203 A HN 0.508 nan 8.150 nan 0.000 0.446 204 A N 0.338 122.964 122.820 -0.324 0.000 2.063 204 A HA 0.083 4.403 4.320 -0.000 0.000 0.211 204 A C 2.080 179.494 177.584 -0.282 0.000 1.177 204 A CA 0.820 52.580 52.037 -0.462 0.000 0.759 204 A CB -0.384 17.943 19.000 -1.120 0.000 0.857 204 A HN 0.630 nan 8.150 nan 0.000 0.468 205 R N 0.319 120.718 120.500 -0.169 0.000 2.133 205 R HA -0.220 4.120 4.340 -0.000 0.000 0.247 205 R C 1.417 177.697 176.300 -0.035 0.000 1.151 205 R CA 2.153 58.215 56.100 -0.063 0.000 0.971 205 R CB -0.751 29.525 30.300 -0.040 0.000 0.866 205 R HN 0.405 nan 8.270 nan 0.000 0.447 206 N N 0.168 118.839 118.700 -0.049 0.000 2.521 206 N HA 0.078 4.818 4.740 -0.000 0.000 0.188 206 N C -0.136 175.369 175.510 -0.009 0.000 1.146 206 N CA 0.003 53.037 53.050 -0.027 0.000 0.893 206 N CB 0.078 38.546 38.487 -0.032 0.000 0.975 206 N HN 0.175 nan 8.380 nan 0.000 0.451 207 L N 1.056 122.277 121.223 -0.003 0.000 2.485 207 L HA 0.090 4.429 4.340 -0.000 0.000 0.275 207 L C 0.638 177.537 176.870 0.049 0.000 1.207 207 L CA -0.698 54.164 54.840 0.037 0.000 0.855 207 L CB 0.252 42.358 42.059 0.077 0.000 1.114 207 L HN 0.108 nan 8.230 nan 0.000 0.485 208 A N 2.939 125.782 122.820 0.038 0.000 2.566 208 A HA 0.337 4.657 4.320 -0.000 0.000 0.245 208 A C 1.362 178.972 177.584 0.044 0.000 1.056 208 A CA 0.541 52.594 52.037 0.026 0.000 0.757 208 A CB -0.440 18.566 19.000 0.011 0.000 0.979 208 A HN 1.178 nan 8.150 nan 0.000 0.508 209 G N 1.126 109.951 108.800 0.042 0.000 2.196 209 G HA2 0.068 4.028 3.960 -0.000 0.000 0.268 209 G HA3 0.068 4.028 3.960 -0.000 0.000 0.268 209 G C 0.672 175.623 174.900 0.085 0.000 0.975 209 G CA 0.791 45.923 45.100 0.054 0.000 0.648 209 G HN 2.245 nan 8.290 nan 0.000 0.538 210 A N -0.362 122.524 122.820 0.111 0.000 2.386 210 A HA 0.575 4.895 4.320 -0.000 0.000 0.248 210 A C 0.088 177.758 177.584 0.143 0.000 1.082 210 A CA 0.358 52.504 52.037 0.182 0.000 0.789 210 A CB 0.494 19.642 19.000 0.247 0.000 1.025 210 A HN 0.269 nan 8.150 nan 0.000 0.490 211 D N -0.059 120.446 120.400 0.175 0.000 2.819 211 D HA 0.484 5.124 4.640 -0.000 0.000 0.232 211 D C -0.985 175.416 176.300 0.168 0.000 1.160 211 D CA -0.000 54.070 54.000 0.118 0.000 0.858 211 D CB 2.151 42.988 40.800 0.062 0.000 1.610 211 D HN 0.546 nan 8.370 nan 0.000 0.481 212 V N -1.141 118.843 119.914 0.117 0.000 2.680 212 V HA 1.029 5.149 4.120 -0.000 0.000 0.309 212 V C -0.626 175.508 176.094 0.068 0.000 1.052 212 V CA -0.505 61.871 62.300 0.127 0.000 0.908 212 V CB 1.386 33.265 31.823 0.094 0.000 1.001 212 V HN 0.721 nan 8.190 nan 0.000 0.431 213 A N 2.443 125.298 122.820 0.058 0.000 2.588 213 A HA 0.907 5.227 4.320 -0.000 0.000 0.290 213 A C -0.436 177.171 177.584 0.038 0.000 1.136 213 A CA -0.578 51.477 52.037 0.030 0.000 0.681 213 A CB 1.755 20.755 19.000 0.000 0.000 1.282 213 A HN 0.983 nan 8.150 nan 0.000 0.421 214 T N 0.540 115.117 114.554 0.037 0.000 2.841 214 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 214 T C 1.322 176.058 174.700 0.059 0.000 1.000 214 T CA 0.386 62.517 62.100 0.053 0.000 0.977 214 T CB 1.469 70.366 68.868 0.048 0.000 0.979 214 T HN 1.493 nan 8.240 nan 0.000 0.446 215 A N 2.721 125.594 122.820 0.088 0.000 1.971 215 A HA -0.153 4.167 4.320 -0.000 0.000 0.222 215 A C 2.392 180.027 177.584 0.084 0.000 1.182 215 A CA 2.689 54.796 52.037 0.117 0.000 0.649 215 A CB -0.951 18.139 19.000 0.151 0.000 0.818 215 A HN 0.919 nan 8.150 nan 0.000 0.458 216 S N 0.100 115.838 115.700 0.064 0.000 2.423 216 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 216 S C 1.311 175.934 174.600 0.038 0.000 1.014 216 S CA 1.248 59.476 58.200 0.048 0.000 0.965 216 S CB -0.300 62.924 63.200 0.040 0.000 0.785 216 S HN 0.871 nan 8.310 nan 0.000 0.495 217 E N 0.341 120.562 120.200 0.036 0.000 2.714 217 E HA 0.367 4.717 4.350 -0.000 0.000 0.219 217 E C -0.021 176.592 176.600 0.023 0.000 0.979 217 E CA -0.429 55.987 56.400 0.026 0.000 1.092 217 E CB 0.306 30.020 29.700 0.022 0.000 1.049 217 E HN 0.240 nan 8.360 nan 0.000 0.487 218 V N 3.070 123.001 119.914 0.027 0.000 2.617 218 V HA 0.018 4.138 4.120 -0.000 0.000 0.304 218 V C -0.437 175.664 176.094 0.011 0.000 1.040 218 V CA 0.234 62.543 62.300 0.015 0.000 1.149 218 V CB -0.156 31.674 31.823 0.012 0.000 0.914 218 V HN 0.549 nan 8.190 nan 0.000 0.487 219 N N 3.614 122.317 118.700 0.005 0.000 2.671 219 N HA 0.421 5.161 4.740 -0.000 0.000 0.303 219 N C 0.677 176.186 175.510 -0.002 0.000 1.277 219 N CA -0.090 52.962 53.050 0.003 0.000 0.933 219 N CB 0.620 39.109 38.487 0.005 0.000 1.190 219 N HN 0.420 nan 8.380 nan 0.000 0.600 220 T N -0.521 114.032 114.554 -0.003 0.000 2.759 220 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 220 T C 1.127 175.827 174.700 0.000 0.000 1.042 220 T CA 1.419 63.516 62.100 -0.004 0.000 1.140 220 T CB -0.344 68.522 68.868 -0.004 0.000 0.864 220 T HN 0.507 nan 8.240 nan 0.000 0.455 221 E N 1.180 121.382 120.200 0.003 0.000 2.077 221 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 221 E C 2.065 178.669 176.600 0.007 0.000 0.989 221 E CA 1.567 57.971 56.400 0.007 0.000 0.800 221 E CB -0.196 29.510 29.700 0.009 0.000 0.746 221 E HN 0.712 nan 8.360 nan 0.000 0.452 222 D N 0.589 120.990 120.400 0.001 0.000 2.144 222 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 222 D C 1.740 178.030 176.300 -0.017 0.000 0.978 222 D CA 0.505 54.502 54.000 -0.006 0.000 0.833 222 D CB -0.285 40.507 40.800 -0.014 0.000 0.961 222 D HN 0.051 nan 8.370 nan 0.000 0.470 223 L N 0.037 121.250 121.223 -0.017 0.000 2.141 223 L HA 0.222 4.562 4.340 -0.000 0.000 0.209 223 L C 1.015 177.887 176.870 0.004 0.000 1.094 223 L CA 0.765 55.594 54.840 -0.017 0.000 0.763 223 L CB -0.625 41.427 42.059 -0.012 0.000 0.908 223 L HN 0.186 nan 8.230 nan 0.000 0.437 224 A N -0.195 122.632 122.820 0.012 0.000 3.266 224 A HA 0.494 4.814 4.320 -0.000 0.000 0.310 224 A C -2.506 175.093 177.584 0.026 0.000 1.066 224 A CA -0.961 51.092 52.037 0.026 0.000 0.839 224 A CB -0.151 18.860 19.000 0.018 0.000 1.192 224 A HN -0.078 nan 8.150 nan 0.000 0.496 225 P HA 0.122 nan 4.420 nan 0.000 0.262 225 P C 1.143 178.454 177.300 0.018 0.000 1.182 225 P CA 2.136 65.252 63.100 0.026 0.000 0.761 225 P CB 0.701 32.421 31.700 0.034 0.000 0.795 226 G N 2.880 111.688 108.800 0.013 0.000 2.175 226 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.265 226 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.265 226 G C 0.888 175.794 174.900 0.009 0.000 0.979 226 G CA 0.490 45.596 45.100 0.009 0.000 0.663 226 G HN 1.069 nan 8.290 nan 0.000 0.533 227 G N -1.568 107.239 108.800 0.011 0.000 2.176 227 G HA2 0.195 4.154 3.960 -0.000 0.000 0.253 227 G HA3 0.195 4.154 3.960 -0.000 0.000 0.253 227 G C 0.679 175.587 174.900 0.013 0.000 0.979 227 G CA 1.178 46.284 45.100 0.010 0.000 0.641 227 G HN 2.305 nan 8.290 nan 0.000 0.530 228 A N 1.228 124.058 122.820 0.017 0.000 2.310 228 A HA 0.712 5.032 4.320 -0.000 0.000 0.300 228 A C -1.765 175.840 177.584 0.036 0.000 1.269 228 A CA -1.051 50.999 52.037 0.022 0.000 0.909 228 A CB 0.559 19.569 19.000 0.016 0.000 1.144 228 A HN 0.176 nan 8.150 nan 0.000 0.540 229 P HA 0.422 nan 4.420 nan 0.000 0.274 229 P C 0.624 177.962 177.300 0.063 0.000 1.231 229 P CA 0.969 64.093 63.100 0.039 0.000 0.790 229 P CB 0.917 32.633 31.700 0.026 0.000 0.951 230 G N 0.729 109.567 108.800 0.064 0.000 2.526 230 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 230 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 230 G C -0.192 174.770 174.900 0.103 0.000 1.120 230 G CA -0.717 44.431 45.100 0.080 0.000 0.904 230 G HN 0.661 nan 8.290 nan 0.000 0.498 231 R N -0.066 120.457 120.500 0.039 0.000 2.390 231 R HA 0.542 4.882 4.340 -0.000 0.000 0.291 231 R C 0.554 176.610 176.300 -0.407 0.000 1.070 231 R CA -0.943 55.113 56.100 -0.074 0.000 1.014 231 R CB 0.442 30.729 30.300 -0.022 0.000 1.007 231 R HN 0.386 nan 8.270 nan 0.000 0.466 232 L N 4.470 125.094 121.223 -0.997 0.000 2.565 232 L HA 0.143 4.483 4.340 -0.000 0.000 0.275 232 L C -0.866 175.678 176.870 -0.542 0.000 1.137 232 L CA 1.097 55.488 54.840 -0.748 0.000 0.915 232 L CB 0.526 42.091 42.059 -0.823 0.000 1.232 232 L HN 0.652 nan 8.230 nan 0.000 0.473 233 T N 3.718 118.031 114.554 -0.402 0.000 2.949 233 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 233 T C -0.873 173.577 174.700 -0.416 0.000 1.034 233 T CA -0.526 61.324 62.100 -0.416 0.000 1.018 233 T CB 2.069 70.746 68.868 -0.317 0.000 1.135 233 T HN 0.442 nan 8.240 nan 0.000 0.532 234 V N 2.320 121.910 119.914 -0.541 0.000 2.488 234 V HA 0.632 4.752 4.120 -0.000 0.000 0.293 234 V C -1.735 174.143 176.094 -0.360 0.000 1.027 234 V CA -0.735 61.313 62.300 -0.420 0.000 0.862 234 V CB 0.156 31.615 31.823 -0.606 0.000 1.008 234 V HN 0.740 nan 8.190 nan 0.000 0.428 235 F N 3.277 123.126 119.950 -0.168 0.000 2.411 235 F HA 0.687 5.214 4.527 0.000 0.000 0.324 235 F C 0.982 176.736 175.800 -0.078 0.000 1.086 235 F CA -0.229 57.723 58.000 -0.079 0.000 1.028 235 F CB 1.849 40.830 39.000 -0.033 0.000 1.284 235 F HN 0.422 nan 8.300 nan 0.000 0.501 236 T N 0.200 114.882 114.554 0.213 0.000 2.895 236 T HA 0.179 4.529 4.350 -0.000 0.000 0.283 236 T C 0.880 175.665 174.700 0.142 0.000 1.014 236 T CA -0.396 61.792 62.100 0.147 0.000 1.037 236 T CB 1.439 70.414 68.868 0.178 0.000 1.006 236 T HN 0.694 nan 8.240 nan 0.000 0.468 237 E N 2.281 122.541 120.200 0.100 0.000 2.082 237 E HA -0.192 4.158 4.350 -0.000 0.000 0.215 237 E C 1.958 178.595 176.600 0.062 0.000 1.048 237 E CA 2.720 59.158 56.400 0.063 0.000 0.869 237 E CB -0.508 29.226 29.700 0.056 0.000 0.773 237 E HN 0.558 nan 8.360 nan 0.000 0.466 238 S N -0.182 115.566 115.700 0.079 0.000 2.406 238 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 238 S C 1.963 176.623 174.600 0.100 0.000 1.020 238 S CA 0.759 59.003 58.200 0.074 0.000 0.965 238 S CB -0.389 62.853 63.200 0.071 0.000 0.798 238 S HN 0.539 nan 8.310 nan 0.000 0.488 239 A N 1.898 124.806 122.820 0.146 0.000 1.883 239 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 239 A C 2.084 179.814 177.584 0.243 0.000 1.186 239 A CA 1.188 53.352 52.037 0.212 0.000 0.624 239 A CB -0.879 18.281 19.000 0.267 0.000 0.822 239 A HN 0.452 nan 8.150 nan 0.000 0.444 240 L N -0.798 120.535 121.223 0.184 0.000 2.013 240 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 240 L C 2.913 179.776 176.870 -0.011 0.000 1.073 240 L CA 1.722 56.540 54.840 -0.036 0.000 0.753 240 L CB -0.419 41.544 42.059 -0.160 0.000 0.890 240 L HN 0.455 nan 8.230 nan 0.000 0.432 241 A N -0.827 122.002 122.820 0.016 0.000 1.897 241 A HA -0.261 4.059 4.320 -0.000 0.000 0.215 241 A C 2.168 179.780 177.584 0.047 0.000 1.181 241 A CA 1.597 53.646 52.037 0.019 0.000 0.620 241 A CB -0.542 18.466 19.000 0.014 0.000 0.821 241 A HN 0.575 nan 8.150 nan 0.000 0.443 242 E N -0.347 119.894 120.200 0.068 0.000 2.204 242 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 242 E C 1.562 178.211 176.600 0.081 0.000 0.989 242 E CA 1.055 57.498 56.400 0.070 0.000 0.824 242 E CB -0.069 29.677 29.700 0.078 0.000 0.756 242 E HN 0.274 nan 8.360 nan 0.000 0.477 243 V N 0.580 120.563 119.914 0.115 0.000 2.970 243 V HA -0.105 4.015 4.120 -0.000 0.000 0.260 243 V C 2.079 178.217 176.094 0.075 0.000 1.100 243 V CA 1.256 63.631 62.300 0.125 0.000 1.122 243 V CB -0.185 31.780 31.823 0.237 0.000 0.721 243 V HN 0.434 nan 8.190 nan 0.000 0.483 244 A N -0.346 122.520 122.820 0.076 0.000 2.019 244 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 244 A C 1.747 179.348 177.584 0.029 0.000 1.164 244 A CA 1.404 53.478 52.037 0.061 0.000 0.644 244 A CB -0.238 18.797 19.000 0.058 0.000 0.805 244 A HN 0.655 nan 8.150 nan 0.000 0.449 245 E N -0.150 120.067 120.200 0.027 0.000 2.423 245 E HA 0.104 4.454 4.350 -0.000 0.000 0.198 245 E C 0.093 176.700 176.600 0.011 0.000 1.038 245 E CA -0.459 55.951 56.400 0.017 0.000 1.011 245 E CB 0.392 30.104 29.700 0.019 0.000 1.118 245 E HN 0.343 nan 8.360 nan 0.000 0.451 246 R N 0.000 120.504 120.500 0.006 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.101 56.100 0.001 0.000 0.921 246 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535