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 3cma_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV 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 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 Q N 1.072 120.829 119.800 -0.071 0.000 2.301 2 Q HA 0.887 5.227 4.340 -0.000 0.000 0.267 2 Q C -1.349 174.592 176.000 -0.099 0.000 1.035 2 Q CA -0.700 55.054 55.803 -0.081 0.000 0.856 2 Q CB 1.937 30.639 28.738 -0.060 0.000 1.337 2 Q HN 0.707 nan 8.270 nan 0.000 0.450 3 A N 1.107 123.860 122.820 -0.112 0.000 2.374 3 A HA 0.703 5.023 4.320 -0.000 0.000 0.305 3 A C -0.691 176.848 177.584 -0.075 0.000 1.053 3 A CA -0.811 51.158 52.037 -0.113 0.000 0.726 3 A CB 1.283 20.169 19.000 -0.191 0.000 1.229 3 A HN 0.684 nan 8.150 nan 0.000 0.431 4 T N 3.117 117.653 114.554 -0.030 0.000 2.814 4 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 4 T C 0.319 174.998 174.700 -0.034 0.000 0.956 4 T CA 0.480 62.537 62.100 -0.071 0.000 1.123 4 T CB -0.095 68.725 68.868 -0.080 0.000 0.902 4 T HN 0.416 nan 8.240 nan 0.000 0.528 5 I N 2.821 123.306 120.570 -0.142 0.000 2.499 5 I HA 0.387 4.557 4.170 -0.000 0.000 0.296 5 I C -0.683 175.318 176.117 -0.194 0.000 0.992 5 I CA -0.780 60.492 61.300 -0.046 0.000 1.297 5 I CB 0.867 38.839 38.000 -0.048 0.000 1.410 5 I HN 0.552 nan 8.210 nan 0.000 0.507 6 Y N 2.531 122.820 120.300 -0.019 0.000 2.462 6 Y HA 0.267 4.817 4.550 -0.000 0.000 0.346 6 Y C -0.092 175.818 175.900 0.017 0.000 0.976 6 Y CA -1.266 56.831 58.100 -0.005 0.000 1.044 6 Y CB 1.289 39.742 38.460 -0.013 0.000 1.230 6 Y HN 0.520 nan 8.280 nan 0.000 0.455 7 D N 1.795 122.282 120.400 0.146 0.000 2.312 7 D HA 0.104 4.744 4.640 -0.000 0.000 0.248 7 D C 0.801 177.186 176.300 0.142 0.000 1.086 7 D CA -0.436 53.632 54.000 0.113 0.000 0.948 7 D CB 1.214 42.052 40.800 0.063 0.000 1.162 7 D HN 0.640 nan 8.370 nan 0.000 0.446 8 L N 0.096 121.397 121.223 0.131 0.000 2.450 8 L HA -0.173 4.167 4.340 -0.000 0.000 0.225 8 L C 1.072 178.009 176.870 0.111 0.000 1.145 8 L CA 1.047 55.971 54.840 0.139 0.000 0.801 8 L CB -0.468 41.662 42.059 0.118 0.000 0.924 8 L HN 0.385 nan 8.230 nan 0.000 0.447 9 D N -0.101 120.358 120.400 0.097 0.000 2.333 9 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 9 D C 1.751 178.110 176.300 0.098 0.000 0.984 9 D CA 1.110 55.159 54.000 0.080 0.000 0.873 9 D CB 0.619 41.456 40.800 0.062 0.000 0.935 9 D HN 0.393 nan 8.370 nan 0.000 0.521 10 G N 0.884 109.769 108.800 0.142 0.000 2.175 10 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 10 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 10 G C 0.212 175.285 174.900 0.288 0.000 0.982 10 G CA -0.378 44.834 45.100 0.186 0.000 0.641 10 G HN 0.192 nan 8.290 nan 0.000 0.527 11 N N 1.476 120.285 118.700 0.182 0.000 2.524 11 N HA 0.475 5.215 4.740 -0.000 0.000 0.283 11 N C 0.861 176.353 175.510 -0.031 0.000 1.142 11 N CA 0.519 53.627 53.050 0.098 0.000 0.984 11 N CB 1.054 39.566 38.487 0.041 0.000 1.155 11 N HN 0.526 nan 8.380 nan 0.000 0.467 12 T N -1.859 112.577 114.554 -0.196 0.000 2.903 12 T HA 0.035 4.385 4.350 -0.000 0.000 0.314 12 T C 0.119 174.672 174.700 -0.245 0.000 1.078 12 T CA -0.188 61.642 62.100 -0.450 0.000 1.114 12 T CB 0.801 69.456 68.868 -0.356 0.000 0.987 12 T HN 0.468 nan 8.240 nan 0.000 0.548 13 D N 0.634 120.883 120.400 -0.253 0.000 3.407 13 D HA 0.348 4.988 4.640 -0.000 0.000 0.291 13 D C 0.669 176.900 176.300 -0.115 0.000 1.309 13 D CA 0.600 54.522 54.000 -0.131 0.000 0.747 13 D CB -0.011 40.743 40.800 -0.076 0.000 1.343 13 D HN 1.226 nan 8.370 nan 0.000 0.631 14 G N 1.712 110.439 108.800 -0.122 0.000 2.568 14 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.222 14 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.222 14 G C -0.724 174.109 174.900 -0.113 0.000 1.321 14 G CA 0.103 45.147 45.100 -0.094 0.000 0.893 14 G HN 0.575 nan 8.290 nan 0.000 0.569 15 E N -2.611 117.538 120.200 -0.084 0.000 2.389 15 E HA 0.535 4.885 4.350 -0.000 0.000 0.281 15 E C -0.754 175.805 176.600 -0.068 0.000 1.111 15 E CA -0.757 55.592 56.400 -0.084 0.000 0.869 15 E CB 1.270 30.916 29.700 -0.089 0.000 1.259 15 E HN 1.732 nan 8.360 nan 0.000 0.434 16 V N -1.684 118.185 119.914 -0.075 0.000 3.126 16 V HA 0.533 4.653 4.120 -0.000 0.000 0.314 16 V C -0.679 175.361 176.094 -0.090 0.000 1.138 16 V CA -1.216 61.040 62.300 -0.074 0.000 1.034 16 V CB 1.717 33.497 31.823 -0.072 0.000 1.075 16 V HN 0.714 nan 8.190 nan 0.000 0.442 17 D N 1.893 122.246 120.400 -0.079 0.000 2.348 17 D HA 0.308 4.948 4.640 -0.000 0.000 0.253 17 D C -0.348 175.878 176.300 -0.124 0.000 1.161 17 D CA -0.018 53.933 54.000 -0.083 0.000 0.876 17 D CB 1.942 42.710 40.800 -0.054 0.000 1.160 17 D HN 0.463 nan 8.370 nan 0.000 0.459 18 L N 5.523 126.650 121.223 -0.159 0.000 2.369 18 L HA 0.199 4.539 4.340 -0.000 0.000 0.279 18 L C -2.062 174.729 176.870 -0.131 0.000 1.108 18 L CA -1.285 53.395 54.840 -0.267 0.000 0.852 18 L CB 0.258 42.130 42.059 -0.310 0.000 1.169 18 L HN 0.154 nan 8.230 nan 0.000 0.452 19 P HA -0.030 nan 4.420 nan 0.000 0.267 19 P C -0.066 177.318 177.300 0.140 0.000 1.201 19 P CA -0.078 63.059 63.100 0.062 0.000 0.775 19 P CB 0.675 32.441 31.700 0.110 0.000 0.854 20 D N 1.007 121.454 120.400 0.080 0.000 2.149 20 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 20 D C 1.862 178.205 176.300 0.071 0.000 1.001 20 D CA 1.766 55.804 54.000 0.063 0.000 0.849 20 D CB -0.757 40.061 40.800 0.030 0.000 0.939 20 D HN 0.302 nan 8.370 nan 0.000 0.449 21 V N -0.712 119.233 119.914 0.052 0.000 2.317 21 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 21 V C 2.130 178.166 176.094 -0.097 0.000 1.065 21 V CA 1.585 63.852 62.300 -0.054 0.000 1.049 21 V CB -1.471 30.261 31.823 -0.151 0.000 0.651 21 V HN -0.009 nan 8.190 nan 0.000 0.450 22 F N 1.210 121.122 119.950 -0.063 0.000 2.664 22 F HA 0.042 4.569 4.527 -0.000 0.000 0.297 22 F C 2.320 178.094 175.800 -0.044 0.000 1.164 22 F CA 1.499 59.459 58.000 -0.066 0.000 1.472 22 F CB -0.607 38.328 39.000 -0.108 0.000 1.108 22 F HN 0.300 nan 8.300 nan 0.000 0.596 23 E N -1.080 119.178 120.200 0.097 0.000 2.476 23 E HA 0.036 4.386 4.350 -0.000 0.000 0.199 23 E C 0.564 177.175 176.600 0.018 0.000 1.021 23 E CA -0.016 56.416 56.400 0.054 0.000 0.907 23 E CB 0.201 29.926 29.700 0.042 0.000 0.974 23 E HN 0.096 nan 8.360 nan 0.000 0.489 24 T N 4.247 118.796 114.554 -0.007 0.000 2.933 24 T HA 0.012 4.362 4.350 -0.000 0.000 0.306 24 T C -2.208 172.484 174.700 -0.013 0.000 1.045 24 T CA -0.698 61.388 62.100 -0.023 0.000 1.143 24 T CB 0.422 69.257 68.868 -0.055 0.000 1.003 24 T HN 0.061 nan 8.240 nan 0.000 0.540 25 P HA 0.145 nan 4.420 nan 0.000 0.271 25 P C -0.311 176.986 177.300 -0.006 0.000 1.226 25 P CA -0.348 62.751 63.100 -0.003 0.000 0.765 25 P CB 0.407 32.106 31.700 -0.001 0.000 0.835 26 V N 5.682 125.596 119.914 -0.001 0.000 2.540 26 V HA -0.005 4.115 4.120 -0.000 0.000 0.297 26 V C 1.294 177.388 176.094 -0.000 0.000 1.024 26 V CA 0.693 62.992 62.300 -0.001 0.000 1.105 26 V CB -0.605 31.224 31.823 0.009 0.000 0.938 26 V HN 0.547 nan 8.190 nan 0.000 0.482 27 R N 2.997 123.495 120.500 -0.003 0.000 2.547 27 R HA 0.227 4.567 4.340 -0.000 0.000 0.280 27 R C 1.406 177.706 176.300 -0.000 0.000 1.630 27 R CA 0.312 56.411 56.100 -0.002 0.000 1.470 27 R CB 0.840 31.137 30.300 -0.005 0.000 1.178 27 R HN 0.911 nan 8.270 nan 0.000 0.591 28 S N 1.008 116.710 115.700 0.004 0.000 2.419 28 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 28 S C 1.421 176.023 174.600 0.005 0.000 1.019 28 S CA 1.597 59.801 58.200 0.006 0.000 0.982 28 S CB -0.135 63.071 63.200 0.010 0.000 0.789 28 S HN 0.705 nan 8.310 nan 0.000 0.490 29 D N 2.476 122.878 120.400 0.003 0.000 2.077 29 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 29 D C 2.131 178.432 176.300 0.001 0.000 0.986 29 D CA 1.001 55.003 54.000 0.002 0.000 0.829 29 D CB -0.899 39.902 40.800 0.002 0.000 0.983 29 D HN 0.468 nan 8.370 nan 0.000 0.453 30 L N 0.282 121.505 121.223 -0.001 0.000 2.043 30 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 30 L C 2.884 179.753 176.870 -0.002 0.000 1.075 30 L CA 0.959 55.798 54.840 -0.002 0.000 0.752 30 L CB -0.372 41.684 42.059 -0.005 0.000 0.891 30 L HN 0.026 nan 8.230 nan 0.000 0.432 31 I N -0.490 120.079 120.570 -0.002 0.000 2.226 31 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 31 I C 2.612 178.730 176.117 0.002 0.000 1.100 31 I CA 1.423 62.723 61.300 -0.001 0.000 1.374 31 I CB -0.915 37.085 38.000 0.001 0.000 1.057 31 I HN 0.280 nan 8.210 nan 0.000 0.413 32 G N 0.770 109.573 108.800 0.004 0.000 2.432 32 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 32 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 32 G C 1.731 176.634 174.900 0.004 0.000 1.135 32 G CA 0.618 45.721 45.100 0.005 0.000 0.767 32 G HN 0.316 nan 8.290 nan 0.000 0.550 33 K N 0.473 120.875 120.400 0.003 0.000 2.057 33 K HA 0.104 4.424 4.320 -0.000 0.000 0.206 33 K C 2.790 179.392 176.600 0.003 0.000 1.050 33 K CA 1.091 57.380 56.287 0.003 0.000 0.935 33 K CB -0.261 32.240 32.500 0.001 0.000 0.715 33 K HN 0.193 nan 8.250 nan 0.000 0.439 34 A N 0.594 123.415 122.820 0.002 0.000 1.902 34 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 34 A C 2.204 179.791 177.584 0.004 0.000 1.181 34 A CA 1.609 53.647 52.037 0.002 0.000 0.623 34 A CB -0.586 18.413 19.000 -0.001 0.000 0.818 34 A HN 0.174 nan 8.150 nan 0.000 0.443 35 V N -0.376 119.541 119.914 0.005 0.000 2.379 35 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 35 V C 2.585 178.684 176.094 0.008 0.000 1.044 35 V CA 2.062 64.366 62.300 0.007 0.000 1.036 35 V CB -0.761 31.067 31.823 0.009 0.000 0.664 35 V HN 0.607 nan 8.190 nan 0.000 0.453 36 R N 0.053 120.557 120.500 0.007 0.000 2.103 36 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 36 R C 2.301 178.606 176.300 0.009 0.000 1.142 36 R CA 1.833 57.938 56.100 0.008 0.000 0.960 36 R CB -0.440 29.864 30.300 0.007 0.000 0.858 36 R HN 0.526 nan 8.270 nan 0.000 0.439 37 A N 0.463 123.287 122.820 0.008 0.000 1.855 37 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 37 A C 2.352 179.942 177.584 0.010 0.000 1.191 37 A CA 1.627 53.669 52.037 0.008 0.000 0.613 37 A CB -0.962 18.041 19.000 0.006 0.000 0.829 37 A HN 0.507 nan 8.150 nan 0.000 0.442 38 A N -0.643 122.182 122.820 0.009 0.000 1.884 38 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 38 A C 2.151 179.742 177.584 0.011 0.000 1.197 38 A CA 2.058 54.100 52.037 0.009 0.000 0.637 38 A CB -0.799 18.206 19.000 0.009 0.000 0.827 38 A HN 0.669 nan 8.150 nan 0.000 0.450 39 Q N -0.968 118.838 119.800 0.011 0.000 2.061 39 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 39 Q C 2.491 178.500 176.000 0.015 0.000 0.984 39 Q CA 1.560 57.370 55.803 0.012 0.000 0.846 39 Q CB -0.410 28.335 28.738 0.011 0.000 0.902 39 Q HN 0.709 nan 8.270 nan 0.000 0.421 40 A N 1.562 124.391 122.820 0.016 0.000 1.877 40 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 40 A C 1.694 179.291 177.584 0.022 0.000 1.186 40 A CA 1.575 53.624 52.037 0.021 0.000 0.620 40 A CB -0.576 18.436 19.000 0.019 0.000 0.822 40 A HN 0.324 nan 8.150 nan 0.000 0.443 41 N N 0.113 118.824 118.700 0.018 0.000 2.513 41 N HA -0.155 4.585 4.740 -0.000 0.000 0.187 41 N C 1.486 177.007 175.510 0.019 0.000 1.056 41 N CA 1.487 54.547 53.050 0.017 0.000 0.907 41 N CB -0.350 38.145 38.487 0.013 0.000 0.954 41 N HN 0.825 nan 8.380 nan 0.000 0.445 42 R N -0.551 119.960 120.500 0.019 0.000 2.334 42 R HA 0.250 4.590 4.340 -0.000 0.000 0.212 42 R C 0.115 176.429 176.300 0.022 0.000 0.897 42 R CA -0.268 55.843 56.100 0.018 0.000 1.056 42 R CB 0.179 30.487 30.300 0.015 0.000 1.046 42 R HN -0.234 nan 8.270 nan 0.000 0.513 43 K N 2.418 122.834 120.400 0.028 0.000 2.382 43 K HA 0.069 4.389 4.320 -0.000 0.000 0.275 43 K C -0.370 176.262 176.600 0.052 0.000 1.009 43 K CA 0.272 56.581 56.287 0.036 0.000 0.970 43 K CB 0.818 33.347 32.500 0.047 0.000 0.934 43 K HN 0.202 nan 8.250 nan 0.000 0.479 44 Q N 1.455 121.290 119.800 0.058 0.000 2.259 44 Q HA 0.166 4.506 4.340 -0.000 0.000 0.246 44 Q C -0.517 175.572 176.000 0.149 0.000 0.920 44 Q CA -0.792 55.057 55.803 0.077 0.000 0.895 44 Q CB 1.042 29.814 28.738 0.058 0.000 1.220 44 Q HN 0.485 nan 8.270 nan 0.000 0.439 45 D N 0.712 121.187 120.400 0.125 0.000 2.368 45 D HA 0.197 4.837 4.640 -0.000 0.000 0.240 45 D C -0.668 175.770 176.300 0.230 0.000 1.169 45 D CA 0.626 54.705 54.000 0.132 0.000 0.906 45 D CB 0.473 41.302 40.800 0.048 0.000 1.187 45 D HN 0.428 nan 8.370 nan 0.000 0.435 46 Y N -2.222 118.081 120.300 0.004 0.000 2.914 46 Y HA 0.633 5.183 4.550 -0.000 0.000 0.327 46 Y C -0.489 175.414 175.900 0.005 0.000 1.440 46 Y CA -0.943 57.160 58.100 0.005 0.000 1.086 46 Y CB 1.018 39.482 38.460 0.006 0.000 1.544 46 Y HN 0.611 nan 8.280 nan 0.000 0.442 47 G N 0.547 109.351 108.800 0.007 0.000 2.329 47 G HA2 0.464 4.424 3.960 -0.000 0.000 0.308 47 G HA3 0.464 4.424 3.960 -0.000 0.000 0.308 47 G C -1.199 173.718 174.900 0.029 0.000 1.587 47 G CA -0.587 44.454 45.100 -0.099 0.000 0.978 47 G HN 1.370 nan 8.290 nan 0.000 0.685 48 S N 0.642 116.356 115.700 0.023 0.000 2.600 48 S HA 0.468 4.938 4.470 -0.000 0.000 0.265 48 S C 0.298 174.907 174.600 0.015 0.000 1.325 48 S CA -0.142 58.078 58.200 0.034 0.000 1.002 48 S CB 1.486 64.704 63.200 0.030 0.000 0.921 48 S HN 0.837 nan 8.310 nan 0.000 0.554 49 D N 0.883 121.301 120.400 0.030 0.000 2.531 49 D HA -0.034 4.606 4.640 -0.000 0.000 0.239 49 D C 1.171 177.478 176.300 0.011 0.000 1.144 49 D CA 0.305 54.326 54.000 0.036 0.000 0.869 49 D CB 0.504 41.339 40.800 0.059 0.000 1.160 49 D HN 0.664 nan 8.370 nan 0.000 0.484 50 E N 3.008 123.196 120.200 -0.021 0.000 2.160 50 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 50 E C 1.031 177.526 176.600 -0.176 0.000 0.991 50 E CA 1.043 57.367 56.400 -0.127 0.000 0.810 50 E CB -0.055 29.520 29.700 -0.208 0.000 0.742 50 E HN 0.680 nan 8.360 nan 0.000 0.466 51 Y N 0.429 120.726 120.300 -0.005 0.000 2.466 51 Y HA 0.247 4.797 4.550 -0.000 0.000 0.272 51 Y C 0.892 176.789 175.900 -0.005 0.000 1.169 51 Y CA -0.519 57.578 58.100 -0.006 0.000 1.285 51 Y CB 0.501 38.959 38.460 -0.005 0.000 1.078 51 Y HN -0.114 nan 8.280 nan 0.000 0.523 52 A N 0.457 123.348 122.820 0.117 0.000 2.566 52 A HA 0.332 4.652 4.320 -0.000 0.000 0.245 52 A C 1.634 179.252 177.584 0.058 0.000 1.056 52 A CA 1.058 53.140 52.037 0.075 0.000 0.757 52 A CB -0.848 18.180 19.000 0.046 0.000 0.979 52 A HN 0.890 nan 8.150 nan 0.000 0.508 53 G N 1.295 110.127 108.800 0.053 0.000 2.205 53 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.261 53 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.261 53 G C 0.641 175.570 174.900 0.048 0.000 0.980 53 G CA 0.588 45.711 45.100 0.039 0.000 0.632 53 G HN 0.860 nan 8.290 nan 0.000 0.533 54 L N 0.158 121.431 121.223 0.084 0.000 2.607 54 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 54 L C 1.639 178.560 176.870 0.086 0.000 1.123 54 L CA -0.119 54.785 54.840 0.108 0.000 0.890 54 L CB 0.115 42.299 42.059 0.208 0.000 1.103 54 L HN 0.146 nan 8.230 nan 0.000 0.468 55 R N 0.435 120.966 120.500 0.053 0.000 4.138 55 R HA 0.194 4.534 4.340 -0.000 0.000 0.206 55 R C -0.176 176.123 176.300 -0.001 0.000 1.667 55 R CA 0.041 56.144 56.100 0.004 0.000 1.481 55 R CB 0.017 30.312 30.300 -0.008 0.000 1.388 55 R HN -0.067 nan 8.270 nan 0.000 0.776 56 T N 0.126 114.681 114.554 0.001 0.000 2.886 56 T HA 0.303 4.653 4.350 -0.000 0.000 0.330 56 T C -2.352 172.343 174.700 -0.009 0.000 1.488 56 T CA -1.122 60.977 62.100 -0.003 0.000 1.054 56 T CB 1.864 70.735 68.868 0.005 0.000 1.348 56 T HN 0.174 nan 8.240 nan 0.000 0.489 57 P HA 0.390 nan 4.420 nan 0.000 0.268 57 P C 0.278 177.557 177.300 -0.035 0.000 1.329 57 P CA -0.157 62.927 63.100 -0.026 0.000 0.899 57 P CB -0.196 31.486 31.700 -0.030 0.000 1.378 58 A N 0.709 123.514 122.820 -0.024 0.000 2.616 58 A HA -0.059 4.261 4.320 -0.000 0.000 0.234 58 A C 0.333 177.883 177.584 -0.055 0.000 1.024 58 A CA 0.815 52.834 52.037 -0.031 0.000 0.758 58 A CB -0.222 18.775 19.000 -0.004 0.000 0.939 58 A HN 0.318 nan 8.150 nan 0.000 0.510 59 E N 0.467 120.604 120.200 -0.104 0.000 2.392 59 E HA 0.530 4.880 4.350 -0.000 0.000 0.269 59 E C -0.827 175.672 176.600 -0.169 0.000 0.924 59 E CA -0.613 55.702 56.400 -0.141 0.000 0.784 59 E CB 2.044 31.623 29.700 -0.201 0.000 1.292 59 E HN 0.645 nan 8.360 nan 0.000 0.447 60 S N 0.856 116.472 115.700 -0.141 0.000 2.489 60 S HA 0.261 4.731 4.470 -0.000 0.000 0.291 60 S C 0.208 174.719 174.600 -0.150 0.000 1.151 60 S CA -0.435 57.721 58.200 -0.073 0.000 1.082 60 S CB 0.297 63.484 63.200 -0.021 0.000 1.019 60 S HN 0.471 nan 8.310 nan 0.000 0.492 61 F N 3.746 123.661 119.950 -0.059 0.000 2.604 61 F HA 0.230 4.756 4.527 -0.000 0.000 0.298 61 F C 1.956 177.670 175.800 -0.144 0.000 1.131 61 F CA 0.928 58.885 58.000 -0.071 0.000 1.457 61 F CB -0.606 38.374 39.000 -0.034 0.000 1.095 61 F HN 0.976 nan 8.300 nan 0.000 0.574 62 G N -0.111 108.609 108.800 -0.133 0.000 2.562 62 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.250 62 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.250 62 G C -0.003 174.693 174.900 -0.339 0.000 1.269 62 G CA -0.373 44.395 45.100 -0.555 0.000 0.919 62 G HN 0.231 nan 8.290 nan 0.000 0.574 63 S N 0.250 115.860 115.700 -0.150 0.000 2.603 63 S HA 0.582 5.052 4.470 -0.000 0.000 0.268 63 S C 1.364 176.011 174.600 0.079 0.000 1.317 63 S CA 1.304 59.595 58.200 0.151 0.000 1.012 63 S CB 1.155 64.456 63.200 0.169 0.000 0.926 63 S HN 2.523 nan 8.310 nan 0.000 0.539 64 G N 1.297 110.145 108.800 0.079 0.000 2.617 64 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.197 64 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.197 64 G C 0.279 175.191 174.900 0.020 0.000 1.017 64 G CA -0.118 45.009 45.100 0.045 0.000 0.713 64 G HN 0.718 nan 8.290 nan 0.000 0.481 65 R N 0.505 121.011 120.500 0.010 0.000 2.700 65 R HA 0.537 4.877 4.340 -0.000 0.000 0.399 65 R C 1.213 177.497 176.300 -0.026 0.000 1.115 65 R CA 0.380 56.459 56.100 -0.035 0.000 1.058 65 R CB 0.294 30.524 30.300 -0.116 0.000 1.389 65 R HN 1.455 nan 8.270 nan 0.000 0.582 66 G N 1.199 110.003 108.800 0.006 0.000 2.341 66 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.292 66 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.292 66 G C -0.313 174.591 174.900 0.007 0.000 1.021 66 G CA 0.732 45.836 45.100 0.006 0.000 0.905 66 G HN 0.522 nan 8.290 nan 0.000 0.508 67 Q N -0.728 119.092 119.800 0.033 0.000 2.365 67 Q HA 0.753 5.093 4.340 -0.000 0.000 0.269 67 Q C 0.261 176.328 176.000 0.111 0.000 1.061 67 Q CA 0.107 55.937 55.803 0.046 0.000 0.816 67 Q CB 1.651 30.400 28.738 0.019 0.000 1.325 67 Q HN 0.932 nan 8.270 nan 0.000 0.446 68 A N 2.430 125.298 122.820 0.080 0.000 2.425 68 A HA 0.172 4.492 4.320 -0.000 0.000 0.249 68 A C -0.816 176.889 177.584 0.202 0.000 1.084 68 A CA -0.051 52.030 52.037 0.073 0.000 0.781 68 A CB -0.054 18.963 19.000 0.029 0.000 1.019 68 A HN 0.911 nan 8.150 nan 0.000 0.490 69 H N 1.328 120.425 119.070 0.045 0.000 3.513 69 H HA 0.277 4.833 4.556 -0.000 0.000 0.253 69 H C -0.677 174.682 175.328 0.050 0.000 1.514 69 H CA -0.338 55.743 56.048 0.056 0.000 1.565 69 H CB -0.343 29.444 29.762 0.040 0.000 1.776 69 H HN 0.283 nan 8.280 nan 0.000 0.562 70 V N 4.415 124.435 119.914 0.176 0.000 2.656 70 V HA 0.196 4.315 4.120 -0.000 0.000 0.307 70 V C -2.135 174.021 176.094 0.103 0.000 1.051 70 V CA -2.335 60.033 62.300 0.113 0.000 0.893 70 V CB 2.174 34.050 31.823 0.089 0.000 0.999 70 V HN 0.473 nan 8.190 nan 0.000 0.426 71 P HA 0.214 nan 4.420 nan 0.000 0.262 71 P C -0.736 176.599 177.300 0.058 0.000 1.199 71 P CA 0.266 63.388 63.100 0.037 0.000 0.763 71 P CB 0.332 32.041 31.700 0.016 0.000 0.790 72 K N 2.553 122.998 120.400 0.074 0.000 2.340 72 K HA 0.621 4.941 4.320 -0.000 0.000 0.244 72 K C -0.737 175.906 176.600 0.072 0.000 0.973 72 K CA -0.829 55.525 56.287 0.113 0.000 0.828 72 K CB 1.772 34.417 32.500 0.242 0.000 1.226 72 K HN 0.180 nan 8.250 nan 0.000 0.437 73 Q N 1.398 121.243 119.800 0.074 0.000 2.263 73 Q HA 0.209 4.549 4.340 -0.000 0.000 0.262 73 Q C -1.827 174.211 176.000 0.063 0.000 0.984 73 Q CA -0.176 55.656 55.803 0.048 0.000 0.813 73 Q CB 1.196 29.947 28.738 0.022 0.000 1.299 73 Q HN 0.596 nan 8.270 nan 0.000 0.428 74 D N 3.591 124.034 120.400 0.072 0.000 2.708 74 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 74 D C 0.793 177.135 176.300 0.069 0.000 1.146 74 D CA 2.024 56.062 54.000 0.064 0.000 0.662 74 D CB -1.203 39.620 40.800 0.039 0.000 1.059 74 D HN 1.075 nan 8.370 nan 0.000 0.428 75 G N -0.859 108.005 108.800 0.107 0.000 2.205 75 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.269 75 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.269 75 G C 0.550 175.488 174.900 0.064 0.000 0.977 75 G CA 0.756 45.905 45.100 0.082 0.000 0.652 75 G HN 0.568 nan 8.290 nan 0.000 0.539 76 R N 0.937 121.474 120.500 0.062 0.000 2.297 76 R HA 0.694 5.034 4.340 -0.000 0.000 0.308 76 R C 1.003 177.337 176.300 0.057 0.000 1.029 76 R CA 0.509 56.636 56.100 0.046 0.000 0.929 76 R CB 0.720 31.041 30.300 0.035 0.000 1.046 76 R HN 0.552 nan 8.270 nan 0.000 0.461 77 A N 3.716 126.567 122.820 0.050 0.000 0.000 77 A HA 0.697 5.017 4.320 -0.000 0.000 0.000 77 A C 0.197 177.807 177.584 0.043 0.000 0.000 77 A CA 1.043 53.113 52.037 0.055 0.000 0.000 77 A CB 0.109 19.136 19.000 0.046 0.000 0.000 77 A HN 1.036 nan 8.150 nan 0.000 0.000 78 R N -1.932 nan 120.500 nan 0.000 0.000 78 R HA 0.542 4.882 4.340 -0.000 0.000 0.000 78 R C 0.638 176.950 176.300 0.020 0.000 0.000 78 R CA 0.256 56.372 56.100 0.026 0.000 0.000 78 R CB 0.077 30.391 30.300 0.024 0.000 0.000 78 R HN 1.008 nan 8.270 nan 0.000 0.000 79 R N -0.783 119.728 120.500 0.018 0.000 1.252 79 R HA -0.211 4.128 4.340 -0.000 0.000 0.031 79 R C 0.378 176.683 176.300 0.007 0.000 0.958 79 R CA 2.521 58.630 56.100 0.015 0.000 1.965 79 R CB -2.388 27.921 30.300 0.015 0.000 0.201 79 R HN 1.022 nan 8.270 nan 0.000 0.724 80 V N -0.198 119.721 119.914 0.007 0.000 2.843 80 V HA 0.032 4.152 4.120 -0.000 0.000 0.305 80 V C -1.452 174.639 176.094 -0.005 0.000 1.120 80 V CA 0.071 62.371 62.300 0.000 0.000 1.254 80 V CB 0.455 32.284 31.823 0.010 0.000 0.901 80 V HN 0.342 nan 8.190 nan 0.000 0.503 81 P HA -0.181 nan 4.420 nan 0.000 0.217 81 P C 1.509 178.803 177.300 -0.009 0.000 1.148 81 P CA 1.717 64.803 63.100 -0.025 0.000 0.828 81 P CB -0.040 31.630 31.700 -0.050 0.000 0.783 82 Q N -0.871 118.927 119.800 -0.002 0.000 2.403 82 Q HA 0.145 4.485 4.340 -0.000 0.000 0.203 82 Q C 0.302 176.307 176.000 0.009 0.000 0.932 82 Q CA 0.219 56.025 55.803 0.004 0.000 0.945 82 Q CB -0.139 28.603 28.738 0.007 0.000 1.045 82 Q HN 0.043 nan 8.270 nan 0.000 0.511 83 A N 1.195 124.021 122.820 0.010 0.000 2.292 83 A HA 0.517 4.837 4.320 -0.000 0.000 0.319 83 A C -0.074 177.518 177.584 0.013 0.000 1.206 83 A CA -0.636 51.410 52.037 0.015 0.000 0.835 83 A CB 1.142 20.154 19.000 0.020 0.000 1.164 83 A HN 0.120 nan 8.150 nan 0.000 0.505 84 V N 4.116 124.038 119.914 0.014 0.000 2.720 84 V HA 0.040 4.160 4.120 -0.000 0.000 0.307 84 V C 0.679 176.782 176.094 0.014 0.000 1.071 84 V CA 0.662 62.970 62.300 0.013 0.000 1.199 84 V CB 0.107 31.938 31.823 0.013 0.000 0.900 84 V HN 1.047 nan 8.190 nan 0.000 0.494 85 K N 0.851 121.259 120.400 0.014 0.000 3.467 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.309 85 K C 0.497 177.107 176.600 0.016 0.000 1.350 85 K CA 1.126 57.422 56.287 0.015 0.000 0.934 85 K CB -1.947 30.563 32.500 0.016 0.000 1.312 85 K HN 1.055 nan 8.250 nan 0.000 0.461 86 G N 0.995 109.803 108.800 0.013 0.000 2.557 86 G HA2 0.473 4.433 3.960 -0.000 0.000 0.292 86 G HA3 0.473 4.433 3.960 -0.000 0.000 0.292 86 G C 0.171 175.075 174.900 0.006 0.000 1.237 86 G CA -0.410 44.696 45.100 0.010 0.000 0.978 86 G HN 0.307 nan 8.290 nan 0.000 0.498 87 R N -1.181 119.318 120.500 -0.000 0.000 2.679 87 R HA 0.434 4.774 4.340 -0.000 0.000 0.269 87 R C 0.042 176.328 176.300 -0.023 0.000 1.076 87 R CA -0.291 55.803 56.100 -0.009 0.000 1.160 87 R CB 0.471 30.759 30.300 -0.020 0.000 1.054 87 R HN 0.288 nan 8.270 nan 0.000 0.507 88 S N 0.143 115.827 115.700 -0.026 0.000 2.523 88 S HA 0.321 4.791 4.470 -0.000 0.000 0.275 88 S C 1.066 175.619 174.600 -0.079 0.000 1.281 88 S CA -0.040 58.142 58.200 -0.031 0.000 1.050 88 S CB 1.214 64.408 63.200 -0.010 0.000 0.937 88 S HN 0.701 nan 8.310 nan 0.000 0.492 89 A N 4.474 127.225 122.820 -0.115 0.000 1.841 89 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 89 A C 0.748 178.069 177.584 -0.439 0.000 1.195 89 A CA 1.107 52.971 52.037 -0.288 0.000 0.611 89 A CB -0.375 18.448 19.000 -0.296 0.000 0.835 89 A HN 0.903 nan 8.150 nan 0.000 0.443 90 H N -0.298 118.765 119.070 -0.012 0.000 2.448 90 H HA 0.335 4.891 4.556 -0.000 0.000 0.237 90 H C -2.527 172.789 175.328 -0.019 0.000 1.391 90 H CA -1.655 54.382 56.048 -0.019 0.000 1.477 90 H CB 0.147 29.900 29.762 -0.015 0.000 1.520 90 H HN 0.483 nan 8.280 nan 0.000 0.502 91 P HA 0.325 nan 4.420 nan 0.000 0.279 91 P C -2.744 174.546 177.300 -0.018 0.000 1.276 91 P CA -1.706 61.407 63.100 0.022 0.000 0.801 91 P CB 0.712 32.412 31.700 0.001 0.000 1.127 92 P HA 0.221 nan 4.420 nan 0.000 0.269 92 P C -0.633 176.532 177.300 -0.225 0.000 1.209 92 P CA 0.316 63.288 63.100 -0.213 0.000 0.776 92 P CB 0.302 31.807 31.700 -0.325 0.000 0.876 93 K N 1.174 121.416 120.400 -0.263 0.000 2.471 93 K HA 0.271 4.591 4.320 -0.000 0.000 0.252 93 K C 0.887 177.369 176.600 -0.197 0.000 0.938 93 K CA -0.541 55.638 56.287 -0.181 0.000 0.796 93 K CB 1.467 33.901 32.500 -0.110 0.000 1.161 93 K HN 0.206 nan 8.250 nan 0.000 0.425 94 T N 1.812 116.280 114.554 -0.144 0.000 2.699 94 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 94 T C 0.950 175.606 174.700 -0.073 0.000 1.036 94 T CA 1.789 63.830 62.100 -0.099 0.000 1.147 94 T CB -0.058 68.779 68.868 -0.052 0.000 0.862 94 T HN 0.570 nan 8.240 nan 0.000 0.446 95 E N 1.095 121.257 120.200 -0.065 0.000 2.396 95 E HA -0.010 4.340 4.350 -0.000 0.000 0.200 95 E C 0.906 177.477 176.600 -0.047 0.000 1.023 95 E CA 0.491 56.863 56.400 -0.047 0.000 0.857 95 E CB -0.145 29.529 29.700 -0.043 0.000 0.775 95 E HN 0.436 nan 8.360 nan 0.000 0.525 96 K N 1.896 122.256 120.400 -0.067 0.000 2.368 96 K HA -0.036 4.284 4.320 -0.000 0.000 0.282 96 K C -0.492 176.085 176.600 -0.038 0.000 1.035 96 K CA -0.278 55.973 56.287 -0.059 0.000 0.973 96 K CB 0.529 32.977 32.500 -0.087 0.000 0.957 96 K HN -0.173 nan 8.250 nan 0.000 0.474 97 D N 4.094 124.480 120.400 -0.024 0.000 2.365 97 D HA 0.074 4.714 4.640 -0.000 0.000 0.237 97 D C -0.100 176.199 176.300 -0.003 0.000 1.190 97 D CA -0.037 53.957 54.000 -0.010 0.000 0.867 97 D CB 0.606 41.401 40.800 -0.008 0.000 1.050 97 D HN 0.502 nan 8.370 nan 0.000 0.491 98 R N 1.756 122.260 120.500 0.008 0.000 2.426 98 R HA 0.128 4.468 4.340 -0.000 0.000 0.263 98 R C 0.804 177.118 176.300 0.024 0.000 0.961 98 R CA -0.313 55.801 56.100 0.023 0.000 1.086 98 R CB 0.261 30.590 30.300 0.049 0.000 1.186 98 R HN 0.381 nan 8.270 nan 0.000 0.537 99 S N -0.161 115.548 115.700 0.015 0.000 2.707 99 S HA 0.546 5.016 4.470 -0.000 0.000 0.276 99 S C -0.093 174.513 174.600 0.011 0.000 1.179 99 S CA -0.700 57.509 58.200 0.014 0.000 0.992 99 S CB 1.181 64.387 63.200 0.011 0.000 1.030 99 S HN 0.091 nan 8.310 nan 0.000 0.554 100 L N 1.136 122.364 121.223 0.010 0.000 2.436 100 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 100 L C -1.319 175.554 176.870 0.006 0.000 0.974 100 L CA -0.839 54.005 54.840 0.007 0.000 0.826 100 L CB 2.190 44.254 42.059 0.008 0.000 1.291 100 L HN 0.658 nan 8.230 nan 0.000 0.406 101 D N 2.369 122.771 120.400 0.004 0.000 2.294 101 D HA 0.709 5.349 4.640 -0.000 0.000 0.250 101 D C -1.030 175.272 176.300 0.003 0.000 1.058 101 D CA -0.117 53.885 54.000 0.003 0.000 0.950 101 D CB 1.962 42.763 40.800 0.002 0.000 1.158 101 D HN 0.076 nan 8.370 nan 0.000 0.453 102 L N 1.727 122.951 121.223 0.002 0.000 2.639 102 L HA 0.321 4.661 4.340 -0.000 0.000 0.264 102 L C -1.462 175.409 176.870 0.001 0.000 0.948 102 L CA -0.570 54.270 54.840 0.001 0.000 0.912 102 L CB 1.416 43.476 42.059 0.002 0.000 1.294 102 L HN 0.223 nan 8.230 nan 0.000 0.412 103 N N 3.088 121.788 118.700 0.000 0.000 2.356 103 N HA 0.006 4.745 4.740 -0.000 0.000 0.252 103 N C 0.658 176.167 175.510 -0.001 0.000 1.241 103 N CA 0.238 53.288 53.050 -0.000 0.000 0.861 103 N CB 0.577 39.064 38.487 -0.001 0.000 1.075 103 N HN 0.565 nan 8.380 nan 0.000 0.461 104 D N 2.130 122.530 120.400 -0.000 0.000 2.116 104 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 104 D C 1.246 177.544 176.300 -0.002 0.000 0.998 104 D CA 1.469 55.468 54.000 -0.001 0.000 0.836 104 D CB 0.130 40.930 40.800 0.000 0.000 0.951 104 D HN 0.523 nan 8.370 nan 0.000 0.449 105 K N 0.692 121.090 120.400 -0.003 0.000 2.009 105 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 105 K C 2.182 178.779 176.600 -0.005 0.000 1.049 105 K CA 1.018 57.302 56.287 -0.004 0.000 0.929 105 K CB -0.168 32.330 32.500 -0.003 0.000 0.714 105 K HN 0.134 nan 8.250 nan 0.000 0.440 106 E N 0.620 120.817 120.200 -0.004 0.000 2.097 106 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 106 E C 2.218 178.815 176.600 -0.006 0.000 1.000 106 E CA 1.195 57.592 56.400 -0.005 0.000 0.804 106 E CB 0.093 29.792 29.700 -0.003 0.000 0.740 106 E HN 0.165 nan 8.360 nan 0.000 0.454 107 R N 0.220 120.717 120.500 -0.005 0.000 2.062 107 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 107 R C 2.296 178.591 176.300 -0.008 0.000 1.128 107 R CA 1.595 57.692 56.100 -0.005 0.000 0.960 107 R CB -0.037 30.262 30.300 -0.002 0.000 0.855 107 R HN 0.237 nan 8.270 nan 0.000 0.432 108 Q N 0.399 120.194 119.800 -0.008 0.000 2.135 108 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 108 Q C 2.081 178.069 176.000 -0.019 0.000 0.981 108 Q CA 1.292 57.087 55.803 -0.012 0.000 0.856 108 Q CB -0.188 28.544 28.738 -0.009 0.000 0.902 108 Q HN 0.234 nan 8.270 nan 0.000 0.425 109 L N 0.529 121.742 121.223 -0.016 0.000 2.131 109 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 109 L C 2.030 178.885 176.870 -0.025 0.000 1.092 109 L CA 1.929 56.756 54.840 -0.020 0.000 0.759 109 L CB -0.683 41.367 42.059 -0.015 0.000 0.903 109 L HN 0.103 nan 8.230 nan 0.000 0.435 110 A N -1.446 121.363 122.820 -0.020 0.000 1.970 110 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 110 A C 2.192 179.759 177.584 -0.028 0.000 1.170 110 A CA 1.357 53.382 52.037 -0.020 0.000 0.645 110 A CB -0.775 18.218 19.000 -0.012 0.000 0.816 110 A HN 0.273 nan 8.150 nan 0.000 0.447 111 V N 0.188 120.085 119.914 -0.028 0.000 2.295 111 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 111 V C 2.612 178.667 176.094 -0.064 0.000 1.049 111 V CA 2.306 64.585 62.300 -0.035 0.000 1.024 111 V CB -0.862 30.946 31.823 -0.025 0.000 0.648 111 V HN 0.526 nan 8.190 nan 0.000 0.447 112 R N 0.026 120.483 120.500 -0.071 0.000 2.083 112 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 112 R C 2.690 178.917 176.300 -0.122 0.000 1.137 112 R CA 1.756 57.790 56.100 -0.110 0.000 0.951 112 R CB -0.688 29.564 30.300 -0.080 0.000 0.851 112 R HN 0.459 nan 8.270 nan 0.000 0.434 113 S N 0.067 115.722 115.700 -0.076 0.000 2.399 113 S HA -0.115 4.354 4.470 -0.000 0.000 0.231 113 S C 1.966 176.528 174.600 -0.063 0.000 1.022 113 S CA 1.138 59.301 58.200 -0.061 0.000 0.983 113 S CB -0.112 63.068 63.200 -0.034 0.000 0.803 113 S HN 0.458 nan 8.310 nan 0.000 0.480 114 A N 1.148 123.932 122.820 -0.060 0.000 1.930 114 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 114 A C 2.044 179.587 177.584 -0.069 0.000 1.175 114 A CA 1.171 53.182 52.037 -0.043 0.000 0.627 114 A CB -0.734 18.249 19.000 -0.028 0.000 0.815 114 A HN 0.502 nan 8.150 nan 0.000 0.443 115 L N -0.164 120.970 121.223 -0.149 0.000 2.012 115 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 115 L C 2.901 179.548 176.870 -0.371 0.000 1.073 115 L CA 2.028 56.683 54.840 -0.308 0.000 0.748 115 L CB -1.220 40.520 42.059 -0.530 0.000 0.891 115 L HN 0.406 nan 8.230 nan 0.000 0.431 116 A N -0.865 121.786 122.820 -0.282 0.000 1.883 116 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 116 A C 2.441 180.033 177.584 0.013 0.000 1.186 116 A CA 1.978 53.948 52.037 -0.111 0.000 0.624 116 A CB -1.077 17.881 19.000 -0.070 0.000 0.822 116 A HN 0.470 nan 8.150 nan 0.000 0.444 117 A N -1.067 121.753 122.820 -0.001 0.000 2.032 117 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 117 A C 2.205 179.824 177.584 0.058 0.000 1.165 117 A CA 2.336 54.392 52.037 0.031 0.000 0.645 117 A CB -1.278 17.735 19.000 0.023 0.000 0.807 117 A HN 0.458 nan 8.150 nan 0.000 0.453 118 T N -0.060 114.544 114.554 0.083 0.000 2.915 118 T HA 0.095 4.445 4.350 -0.000 0.000 0.269 118 T C 1.458 176.240 174.700 0.136 0.000 1.071 118 T CA 1.169 63.344 62.100 0.125 0.000 1.132 118 T CB -0.231 68.789 68.868 0.253 0.000 0.878 118 T HN 0.562 nan 8.240 nan 0.000 0.479 119 A N 1.463 124.401 122.820 0.198 0.000 2.929 119 A HA 0.279 4.599 4.320 -0.000 0.000 0.279 119 A C 0.340 177.963 177.584 0.065 0.000 1.418 119 A CA -0.249 51.862 52.037 0.124 0.000 1.035 119 A CB -0.127 18.994 19.000 0.202 0.000 1.047 119 A HN 0.217 nan 8.150 nan 0.000 0.609 120 D N -0.075 120.356 120.400 0.051 0.000 2.714 120 D HA 0.399 5.038 4.640 -0.000 0.000 0.264 120 D C 1.158 177.501 176.300 0.072 0.000 1.231 120 D CA 0.378 54.410 54.000 0.054 0.000 0.802 120 D CB 0.413 41.248 40.800 0.058 0.000 1.319 120 D HN 0.152 nan 8.370 nan 0.000 0.528 121 A N 2.194 125.060 122.820 0.077 0.000 1.984 121 A HA -0.307 4.013 4.320 -0.000 0.000 0.224 121 A C 1.720 179.440 177.584 0.227 0.000 1.256 121 A CA 2.100 54.246 52.037 0.181 0.000 0.679 121 A CB -0.243 18.880 19.000 0.205 0.000 0.829 121 A HN 0.550 nan 8.150 nan 0.000 0.483 122 D N -0.441 120.039 120.400 0.133 0.000 2.104 122 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 122 D C 2.036 178.402 176.300 0.109 0.000 0.994 122 D CA 1.374 55.435 54.000 0.102 0.000 0.830 122 D CB -0.343 40.496 40.800 0.065 0.000 0.959 122 D HN 0.512 nan 8.370 nan 0.000 0.452 123 L N 0.817 122.101 121.223 0.101 0.000 1.961 123 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 123 L C 2.717 179.673 176.870 0.144 0.000 1.072 123 L CA 0.801 55.700 54.840 0.098 0.000 0.749 123 L CB -0.433 41.672 42.059 0.077 0.000 0.889 123 L HN -0.085 nan 8.230 nan 0.000 0.432 124 V N 0.237 120.251 119.914 0.166 0.000 2.363 124 V HA -0.398 3.722 4.120 -0.000 0.000 0.254 124 V C 2.665 178.996 176.094 0.396 0.000 1.074 124 V CA 2.030 64.472 62.300 0.236 0.000 1.069 124 V CB -1.119 30.759 31.823 0.092 0.000 0.659 124 V HN 0.569 nan 8.190 nan 0.000 0.455 125 A N -0.494 122.535 122.820 0.348 0.000 1.897 125 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 125 A C 2.026 179.674 177.584 0.106 0.000 1.181 125 A CA 1.757 53.912 52.037 0.196 0.000 0.620 125 A CB -0.527 18.509 19.000 0.059 0.000 0.821 125 A HN 0.533 nan 8.150 nan 0.000 0.443 126 D N -0.669 119.790 120.400 0.097 0.000 2.144 126 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 126 D C 2.038 178.371 176.300 0.055 0.000 0.978 126 D CA 1.103 55.137 54.000 0.057 0.000 0.833 126 D CB -0.330 40.500 40.800 0.050 0.000 0.961 126 D HN 0.485 nan 8.370 nan 0.000 0.470 127 R N -0.290 120.268 120.500 0.096 0.000 2.105 127 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 127 R C 1.297 177.585 176.300 -0.021 0.000 1.135 127 R CA 1.850 57.992 56.100 0.069 0.000 0.967 127 R CB 0.081 30.480 30.300 0.164 0.000 0.861 127 R HN 0.323 nan 8.270 nan 0.000 0.442 128 G N -1.752 107.046 108.800 -0.004 0.000 2.485 128 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.181 128 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.181 128 G C -0.666 174.180 174.900 -0.090 0.000 0.999 128 G CA -0.101 44.947 45.100 -0.086 0.000 0.721 128 G HN 0.456 nan 8.290 nan 0.000 0.486 129 H N 1.869 121.005 119.070 0.109 0.000 2.928 129 H HA 0.468 5.024 4.556 -0.000 0.000 0.338 129 H C 0.047 175.479 175.328 0.173 0.000 1.047 129 H CA 0.526 56.674 56.048 0.165 0.000 1.435 129 H CB 0.704 30.602 29.762 0.227 0.000 1.428 129 H HN 0.100 nan 8.280 nan 0.000 0.590 130 E N 3.614 123.948 120.200 0.224 0.000 2.174 130 E HA 0.313 4.663 4.350 -0.000 0.000 0.282 130 E C -0.739 175.973 176.600 0.187 0.000 0.992 130 E CA -0.459 55.976 56.400 0.059 0.000 0.803 130 E CB 1.195 30.904 29.700 0.014 0.000 1.090 130 E HN 0.522 nan 8.360 nan 0.000 0.396 131 F N -0.881 119.081 119.950 0.020 0.000 2.769 131 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 131 F C -1.244 174.558 175.800 0.004 0.000 1.146 131 F CA -1.107 56.897 58.000 0.007 0.000 0.934 131 F CB 1.262 40.256 39.000 -0.009 0.000 1.283 131 F HN 0.007 nan 8.300 nan 0.000 0.443 132 D N 2.756 123.273 120.400 0.196 0.000 2.461 132 D HA 0.500 5.140 4.640 -0.000 0.000 0.240 132 D C -0.923 175.503 176.300 0.210 0.000 1.094 132 D CA -0.097 53.969 54.000 0.110 0.000 0.868 132 D CB 1.618 42.452 40.800 0.058 0.000 1.062 132 D HN 0.769 nan 8.370 nan 0.000 0.530 133 R N 1.948 122.622 120.500 0.289 0.000 3.112 133 R HA 0.057 4.397 4.340 -0.000 0.000 0.271 133 R C -0.910 175.529 176.300 0.232 0.000 1.008 133 R CA -0.395 55.834 56.100 0.215 0.000 0.903 133 R CB 1.047 31.435 30.300 0.147 0.000 1.267 133 R HN 0.086 nan 8.270 nan 0.000 0.514 134 D N 1.122 121.596 120.400 0.124 0.000 2.431 134 D HA 0.026 4.666 4.640 -0.000 0.000 0.235 134 D C -0.387 175.949 176.300 0.061 0.000 0.980 134 D CA 0.545 54.608 54.000 0.106 0.000 0.912 134 D CB 0.394 41.236 40.800 0.070 0.000 1.056 134 D HN 0.445 nan 8.370 nan 0.000 0.494 135 E N 0.972 121.190 120.200 0.029 0.000 2.383 135 E HA 0.350 4.700 4.350 -0.000 0.000 0.264 135 E C -0.523 176.029 176.600 -0.079 0.000 1.050 135 E CA 0.015 56.410 56.400 -0.009 0.000 0.896 135 E CB 2.241 31.956 29.700 0.025 0.000 0.982 135 E HN -0.199 nan 8.360 nan 0.000 0.424 136 V N 3.537 123.392 119.914 -0.098 0.000 2.963 136 V HA 0.171 4.291 4.120 -0.000 0.000 0.272 136 V C -2.511 173.515 176.094 -0.113 0.000 1.559 136 V CA -1.452 60.756 62.300 -0.153 0.000 0.959 136 V CB 2.351 34.041 31.823 -0.222 0.000 1.202 136 V HN 0.597 nan 8.190 nan 0.000 0.447 137 P HA 0.201 nan 4.420 nan 0.000 0.271 137 P C -0.398 176.834 177.300 -0.114 0.000 1.233 137 P CA 0.136 63.197 63.100 -0.065 0.000 0.789 137 P CB 0.825 32.608 31.700 0.138 0.000 0.951 138 V N 1.453 121.282 119.914 -0.141 0.000 2.583 138 V HA 0.138 4.258 4.120 -0.000 0.000 0.287 138 V C 0.584 176.627 176.094 -0.086 0.000 1.051 138 V CA -0.185 62.005 62.300 -0.184 0.000 1.010 138 V CB 1.253 32.898 31.823 -0.297 0.000 0.988 138 V HN 0.250 nan 8.190 nan 0.000 0.478 139 V N 5.463 125.362 119.914 -0.025 0.000 2.495 139 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 139 V C -0.240 175.911 176.094 0.094 0.000 1.031 139 V CA -0.489 61.832 62.300 0.036 0.000 0.871 139 V CB 1.849 33.685 31.823 0.022 0.000 0.988 139 V HN 0.603 nan 8.190 nan 0.000 0.432 140 V N 2.853 122.790 119.914 0.039 0.000 2.914 140 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 140 V C 0.322 176.471 176.094 0.092 0.000 1.084 140 V CA -0.720 61.618 62.300 0.064 0.000 0.963 140 V CB 2.608 34.395 31.823 -0.060 0.000 1.025 140 V HN 1.026 nan 8.190 nan 0.000 0.432 141 S N 1.195 116.965 115.700 0.117 0.000 2.566 141 S HA 0.016 4.486 4.470 -0.000 0.000 0.280 141 S C 0.718 175.402 174.600 0.140 0.000 1.343 141 S CA -0.181 58.082 58.200 0.106 0.000 1.036 141 S CB 0.352 63.609 63.200 0.095 0.000 0.866 141 S HN 0.747 nan 8.310 nan 0.000 0.526 142 D N 1.097 121.565 120.400 0.114 0.000 2.265 142 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 142 D C 0.907 177.292 176.300 0.142 0.000 0.977 142 D CA 1.060 55.137 54.000 0.128 0.000 0.871 142 D CB -0.293 40.560 40.800 0.088 0.000 0.925 142 D HN 0.634 nan 8.370 nan 0.000 0.485 143 D N 0.135 120.611 120.400 0.126 0.000 2.311 143 D HA -0.156 4.484 4.640 -0.000 0.000 0.212 143 D C 1.704 178.078 176.300 0.123 0.000 0.972 143 D CA 0.133 54.194 54.000 0.101 0.000 0.887 143 D CB -0.368 40.481 40.800 0.081 0.000 0.915 143 D HN 0.251 nan 8.370 nan 0.000 0.497 144 F N 2.148 122.128 119.950 0.049 0.000 2.192 144 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 144 F C 1.984 177.805 175.800 0.035 0.000 1.079 144 F CA 1.276 59.308 58.000 0.053 0.000 1.303 144 F CB 0.044 39.094 39.000 0.084 0.000 1.024 144 F HN -0.104 nan 8.300 nan 0.000 0.494 145 E N -0.427 119.819 120.200 0.077 0.000 2.409 145 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 145 E C 0.954 177.499 176.600 -0.091 0.000 1.024 145 E CA 0.956 57.347 56.400 -0.015 0.000 0.861 145 E CB -0.211 29.528 29.700 0.064 0.000 0.788 145 E HN 0.560 nan 8.360 nan 0.000 0.521 146 D N 0.141 120.488 120.400 -0.088 0.000 2.349 146 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 146 D C 0.693 176.918 176.300 -0.125 0.000 1.063 146 D CA 0.068 54.019 54.000 -0.081 0.000 0.847 146 D CB 0.551 41.330 40.800 -0.036 0.000 0.933 146 D HN 0.115 nan 8.370 nan 0.000 0.513 147 L N 0.348 121.439 121.223 -0.221 0.000 2.472 147 L HA 0.065 4.405 4.340 -0.000 0.000 0.260 147 L C 1.457 178.207 176.870 -0.201 0.000 1.209 147 L CA -0.215 54.487 54.840 -0.231 0.000 0.817 147 L CB 1.368 43.201 42.059 -0.376 0.000 1.106 147 L HN -0.209 nan 8.230 nan 0.000 0.479 148 V N -1.295 118.528 119.914 -0.151 0.000 3.103 148 V HA 0.104 4.224 4.120 -0.000 0.000 0.229 148 V C 0.203 176.231 176.094 -0.111 0.000 1.304 148 V CA 0.145 62.372 62.300 -0.121 0.000 1.298 148 V CB 0.439 32.213 31.823 -0.083 0.000 1.093 148 V HN 0.559 nan 8.190 nan 0.000 0.489 149 K N 1.312 121.656 120.400 -0.094 0.000 2.276 149 K HA 0.344 4.664 4.320 -0.000 0.000 0.283 149 K C 1.057 177.609 176.600 -0.080 0.000 1.044 149 K CA 0.016 56.258 56.287 -0.074 0.000 0.944 149 K CB 1.295 33.765 32.500 -0.051 0.000 1.012 149 K HN 0.143 nan 8.250 nan 0.000 0.472 150 T N 2.276 116.788 114.554 -0.069 0.000 2.684 150 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 150 T C 1.640 176.324 174.700 -0.027 0.000 1.036 150 T CA 1.454 63.517 62.100 -0.060 0.000 1.148 150 T CB 0.083 68.925 68.868 -0.044 0.000 0.863 150 T HN 0.483 nan 8.240 nan 0.000 0.436 151 Q N 0.681 120.468 119.800 -0.021 0.000 2.181 151 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 151 Q C 2.270 178.267 176.000 -0.005 0.000 0.980 151 Q CA 1.219 57.016 55.803 -0.009 0.000 0.862 151 Q CB -0.259 28.471 28.738 -0.014 0.000 0.905 151 Q HN 0.652 nan 8.270 nan 0.000 0.429 152 E N 0.102 120.293 120.200 -0.015 0.000 2.077 152 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 152 E C 2.032 178.651 176.600 0.033 0.000 0.989 152 E CA 1.021 57.419 56.400 -0.004 0.000 0.800 152 E CB 0.168 29.852 29.700 -0.028 0.000 0.746 152 E HN 0.101 nan 8.360 nan 0.000 0.452 153 V N 0.564 120.498 119.914 0.032 0.000 2.759 153 V HA -0.185 3.935 4.120 -0.000 0.000 0.256 153 V C 2.134 178.324 176.094 0.160 0.000 1.080 153 V CA 0.943 63.325 62.300 0.138 0.000 1.101 153 V CB -0.107 31.768 31.823 0.088 0.000 0.698 153 V HN 0.145 nan 8.190 nan 0.000 0.477 154 V N -0.553 119.413 119.914 0.088 0.000 2.323 154 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 154 V C 2.532 178.627 176.094 0.002 0.000 1.041 154 V CA 2.165 64.504 62.300 0.064 0.000 1.025 154 V CB -0.636 31.186 31.823 -0.000 0.000 0.656 154 V HN 0.541 nan 8.190 nan 0.000 0.451 155 S N 0.168 115.869 115.700 0.002 0.000 2.383 155 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 155 S C 1.879 176.499 174.600 0.032 0.000 1.030 155 S CA 1.771 59.969 58.200 -0.004 0.000 1.002 155 S CB -0.398 62.806 63.200 0.007 0.000 0.829 155 S HN 0.437 nan 8.310 nan 0.000 0.467 156 L N 1.776 123.048 121.223 0.082 0.000 2.056 156 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 156 L C 1.814 178.734 176.870 0.083 0.000 1.078 156 L CA 1.626 56.530 54.840 0.106 0.000 0.749 156 L CB -0.699 41.475 42.059 0.191 0.000 0.901 156 L HN 0.289 nan 8.230 nan 0.000 0.433 157 L N -0.873 120.423 121.223 0.122 0.000 2.275 157 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 157 L C 2.307 179.241 176.870 0.107 0.000 1.119 157 L CA 0.912 55.828 54.840 0.127 0.000 0.790 157 L CB -0.468 41.736 42.059 0.242 0.000 0.919 157 L HN 0.393 nan 8.230 nan 0.000 0.443 158 E N 0.305 120.535 120.200 0.050 0.000 2.086 158 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 158 E C 2.298 178.912 176.600 0.024 0.000 0.975 158 E CA 0.839 57.250 56.400 0.017 0.000 0.813 158 E CB -0.071 29.580 29.700 -0.082 0.000 0.768 158 E HN 0.424 nan 8.360 nan 0.000 0.457 159 A N 0.963 123.795 122.820 0.021 0.000 2.125 159 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 159 A C 1.856 179.444 177.584 0.007 0.000 1.156 159 A CA 0.867 52.920 52.037 0.026 0.000 0.671 159 A CB -0.276 18.749 19.000 0.042 0.000 0.794 159 A HN 0.139 nan 8.150 nan 0.000 0.459 160 L N -1.108 120.101 121.223 -0.023 0.000 2.728 160 L HA 0.121 4.460 4.340 -0.000 0.000 0.238 160 L C -0.228 176.615 176.870 -0.045 0.000 1.143 160 L CA -0.025 54.753 54.840 -0.102 0.000 0.937 160 L CB -0.138 41.805 42.059 -0.193 0.000 1.225 160 L HN 0.274 nan 8.230 nan 0.000 0.507 161 D N -0.349 120.064 120.400 0.021 0.000 2.983 161 D HA -0.196 4.444 4.640 -0.000 0.000 0.225 161 D C 1.040 177.398 176.300 0.097 0.000 1.174 161 D CA 0.935 54.973 54.000 0.063 0.000 0.831 161 D CB -1.099 39.736 40.800 0.058 0.000 1.104 161 D HN 0.240 nan 8.370 nan 0.000 0.421 162 V N -0.298 119.662 119.914 0.077 0.000 3.578 162 V HA -0.013 4.107 4.120 -0.000 0.000 0.290 162 V C 1.814 177.977 176.094 0.116 0.000 1.376 162 V CA 0.770 63.116 62.300 0.076 0.000 1.083 162 V CB 0.083 31.872 31.823 -0.057 0.000 0.911 162 V HN 0.275 nan 8.190 nan 0.000 0.433 163 H N 0.780 119.883 119.070 0.056 0.000 2.495 163 H HA 0.092 4.648 4.556 -0.000 0.000 0.287 163 H C 2.034 177.406 175.328 0.073 0.000 1.033 163 H CA 1.504 57.592 56.048 0.067 0.000 1.307 163 H CB 0.173 29.970 29.762 0.058 0.000 1.401 163 H HN 0.444 nan 8.280 nan 0.000 0.555 164 A N 0.048 122.893 122.820 0.042 0.000 2.076 164 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 164 A C 1.992 179.554 177.584 -0.037 0.000 1.160 164 A CA 1.788 53.821 52.037 -0.007 0.000 0.653 164 A CB -0.431 18.600 19.000 0.052 0.000 0.801 164 A HN 0.598 nan 8.150 nan 0.000 0.455 165 D N -0.689 119.713 120.400 0.004 0.000 2.317 165 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 165 D C 1.529 177.817 176.300 -0.019 0.000 0.966 165 D CA 0.613 54.643 54.000 0.050 0.000 0.876 165 D CB -0.130 40.759 40.800 0.148 0.000 0.927 165 D HN 0.510 nan 8.370 nan 0.000 0.519 166 I N -0.015 120.470 120.570 -0.143 0.000 2.716 166 I HA -0.077 4.093 4.170 -0.000 0.000 0.259 166 I C 1.266 177.282 176.117 -0.169 0.000 1.172 166 I CA 0.420 61.626 61.300 -0.157 0.000 1.478 166 I CB 0.039 37.895 38.000 -0.240 0.000 1.104 166 I HN -0.123 nan 8.210 nan 0.000 0.439 167 D N 0.754 121.019 120.400 -0.226 0.000 2.224 167 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 167 D C 2.140 178.408 176.300 -0.053 0.000 0.965 167 D CA 0.763 54.695 54.000 -0.113 0.000 0.852 167 D CB -0.115 40.638 40.800 -0.080 0.000 0.947 167 D HN 0.217 nan 8.370 nan 0.000 0.494 168 R N 0.674 121.146 120.500 -0.047 0.000 2.055 168 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 168 R C 1.839 178.128 176.300 -0.019 0.000 1.143 168 R CA 1.311 57.395 56.100 -0.025 0.000 0.945 168 R CB -0.160 30.129 30.300 -0.018 0.000 0.841 168 R HN 0.054 nan 8.270 nan 0.000 0.429 169 A N 0.449 123.260 122.820 -0.014 0.000 2.239 169 A HA -0.087 4.233 4.320 -0.000 0.000 0.209 169 A C 0.750 178.331 177.584 -0.005 0.000 1.171 169 A CA 0.904 52.939 52.037 -0.003 0.000 0.768 169 A CB -0.201 18.808 19.000 0.015 0.000 0.790 169 A HN 0.365 nan 8.150 nan 0.000 0.478 170 D N 0.840 121.233 120.400 -0.013 0.000 2.881 170 D HA 0.159 4.799 4.640 -0.000 0.000 0.240 170 D C -0.444 175.854 176.300 -0.003 0.000 1.249 170 D CA 0.151 54.146 54.000 -0.009 0.000 0.839 170 D CB -0.376 40.419 40.800 -0.009 0.000 1.042 170 D HN 0.516 nan 8.370 nan 0.000 0.475 171 E N -0.070 120.131 120.200 0.001 0.000 2.281 171 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 171 E C -0.577 176.037 176.600 0.023 0.000 0.893 171 E CA -0.638 55.769 56.400 0.012 0.000 0.798 171 E CB 1.464 31.171 29.700 0.011 0.000 1.245 171 E HN 0.146 nan 8.360 nan 0.000 0.410 172 T N 0.281 114.858 114.554 0.038 0.000 2.909 172 T HA 0.413 4.763 4.350 -0.000 0.000 0.286 172 T C -0.066 174.713 174.700 0.133 0.000 1.002 172 T CA -0.869 61.279 62.100 0.081 0.000 1.074 172 T CB 1.848 70.750 68.868 0.057 0.000 0.984 172 T HN 0.265 nan 8.240 nan 0.000 0.495 173 K N 2.213 122.703 120.400 0.149 0.000 2.292 173 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 173 K C -1.015 175.641 176.600 0.093 0.000 0.940 173 K CA -0.911 55.436 56.287 0.100 0.000 0.811 173 K CB 1.072 33.602 32.500 0.051 0.000 1.120 173 K HN 0.690 nan 8.250 nan 0.000 0.428 174 I N 5.444 126.018 120.570 0.006 0.000 2.282 174 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 174 I C -0.017 176.043 176.117 -0.096 0.000 1.090 174 I CA -0.628 60.583 61.300 -0.148 0.000 1.231 174 I CB 0.831 38.715 38.000 -0.194 0.000 1.434 174 I HN 0.489 nan 8.210 nan 0.000 0.487 175 K N 4.203 124.551 120.400 -0.087 0.000 2.440 175 K HA 0.328 4.648 4.320 -0.000 0.000 0.270 175 K C 0.316 176.879 176.600 -0.062 0.000 0.980 175 K CA -0.259 55.995 56.287 -0.056 0.000 0.953 175 K CB 0.485 32.958 32.500 -0.044 0.000 0.925 175 K HN 0.652 nan 8.250 nan 0.000 0.497 176 A N 1.229 124.023 122.820 -0.042 0.000 2.316 176 A HA 0.696 5.016 4.320 -0.000 0.000 0.284 176 A C 0.371 177.933 177.584 -0.037 0.000 1.115 176 A CA 0.310 52.324 52.037 -0.038 0.000 0.812 176 A CB 0.450 19.434 19.000 -0.027 0.000 1.064 176 A HN 0.802 nan 8.150 nan 0.000 0.489 177 G N 0.068 108.847 108.800 -0.036 0.000 2.570 177 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 177 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 177 G C -0.003 174.874 174.900 -0.038 0.000 1.257 177 G CA -0.085 44.996 45.100 -0.033 0.000 0.846 177 G HN 0.764 nan 8.290 nan 0.000 0.627 178 Q N -0.012 119.768 119.800 -0.033 0.000 2.515 178 Q HA 0.058 4.398 4.340 -0.000 0.000 0.212 178 Q C 2.518 178.495 176.000 -0.039 0.000 0.970 178 Q CA 0.973 56.755 55.803 -0.035 0.000 0.941 178 Q CB -0.135 28.586 28.738 -0.029 0.000 0.998 178 Q HN 0.958 nan 8.270 nan 0.000 0.518 179 G N 1.160 109.935 108.800 -0.041 0.000 2.469 179 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.220 179 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.220 179 G C 1.532 176.406 174.900 -0.043 0.000 1.136 179 G CA 1.275 46.351 45.100 -0.040 0.000 0.759 179 G HN 0.518 nan 8.290 nan 0.000 0.562 180 S N 1.284 116.950 115.700 -0.058 0.000 2.387 180 S HA 0.031 4.501 4.470 -0.000 0.000 0.230 180 S C 2.526 177.098 174.600 -0.047 0.000 1.035 180 S CA 1.663 59.821 58.200 -0.071 0.000 1.014 180 S CB -0.523 62.616 63.200 -0.101 0.000 0.836 180 S HN 0.741 nan 8.310 nan 0.000 0.466 181 A N 1.501 124.298 122.820 -0.039 0.000 2.172 181 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 181 A C 2.087 179.658 177.584 -0.022 0.000 1.154 181 A CA 0.697 52.718 52.037 -0.028 0.000 0.701 181 A CB -0.345 18.639 19.000 -0.026 0.000 0.789 181 A HN 0.658 nan 8.150 nan 0.000 0.465 182 R N -1.471 119.014 120.500 -0.025 0.000 2.586 182 R HA 0.313 4.653 4.340 -0.000 0.000 0.336 182 R C 0.876 177.169 176.300 -0.012 0.000 1.060 182 R CA 0.392 56.479 56.100 -0.021 0.000 1.079 182 R CB 0.199 30.480 30.300 -0.032 0.000 1.317 182 R HN 0.545 nan 8.270 nan 0.000 0.568 183 G N 2.002 110.798 108.800 -0.007 0.000 2.136 183 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 183 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 183 G C 0.361 175.273 174.900 0.019 0.000 0.989 183 G CA -0.249 44.857 45.100 0.011 0.000 0.682 183 G HN 0.349 nan 8.290 nan 0.000 0.522 184 R N -0.221 120.279 120.500 -0.000 0.000 2.865 184 R HA 0.282 4.622 4.340 -0.000 0.000 0.370 184 R C 1.681 177.967 176.300 -0.023 0.000 1.168 184 R CA 0.014 56.117 56.100 0.006 0.000 1.058 184 R CB 0.365 30.661 30.300 -0.007 0.000 1.419 184 R HN 0.344 nan 8.270 nan 0.000 0.580 185 K N 0.416 120.781 120.400 -0.058 0.000 2.097 185 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 185 K C -0.167 176.242 176.600 -0.320 0.000 1.049 185 K CA 1.463 57.607 56.287 -0.238 0.000 0.933 185 K CB 0.190 32.459 32.500 -0.386 0.000 0.717 185 K HN 0.081 nan 8.250 nan 0.000 0.442 186 Y N -0.584 119.713 120.300 -0.005 0.000 2.631 186 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 186 Y C -0.122 175.776 175.900 -0.004 0.000 1.118 186 Y CA -1.042 57.056 58.100 -0.004 0.000 1.206 186 Y CB 1.414 39.873 38.460 -0.003 0.000 1.337 186 Y HN 0.004 nan 8.280 nan 0.000 0.515 187 R N 0.226 120.847 120.500 0.201 0.000 2.753 187 R HA 0.697 5.037 4.340 -0.000 0.000 0.272 187 R C -2.002 174.345 176.300 0.080 0.000 1.034 187 R CA -1.119 55.041 56.100 0.100 0.000 0.869 187 R CB 1.648 31.983 30.300 0.058 0.000 1.264 187 R HN 0.833 nan 8.270 nan 0.000 0.481 188 R N 0.538 121.065 120.500 0.046 0.000 2.692 188 R HA 0.576 4.916 4.340 -0.000 0.000 0.269 188 R C -2.891 173.418 176.300 0.016 0.000 1.030 188 R CA -1.958 54.160 56.100 0.030 0.000 0.882 188 R CB 1.316 31.629 30.300 0.022 0.000 1.250 188 R HN 0.515 nan 8.270 nan 0.000 0.465 189 P HA 0.096 nan 4.420 nan 0.000 0.267 189 P C -0.938 176.364 177.300 0.002 0.000 1.200 189 P CA -0.103 62.990 63.100 -0.012 0.000 0.772 189 P CB 0.665 32.349 31.700 -0.027 0.000 0.855 190 A N 2.011 124.830 122.820 -0.002 0.000 2.320 190 A HA 0.504 4.824 4.320 -0.000 0.000 0.287 190 A C 0.859 178.498 177.584 0.093 0.000 1.181 190 A CA 0.067 52.132 52.037 0.047 0.000 0.831 190 A CB -0.073 18.963 19.000 0.059 0.000 1.102 190 A HN 0.591 nan 8.150 nan 0.000 0.513 191 S N 3.287 119.066 115.700 0.132 0.000 4.337 191 S HA 0.604 5.074 4.470 -0.000 0.000 0.207 191 S C 0.348 175.040 174.600 0.154 0.000 1.031 191 S CA -0.490 57.825 58.200 0.191 0.000 1.792 191 S CB -0.547 62.726 63.200 0.122 0.000 0.767 191 S HN 0.558 nan 8.310 nan 0.000 0.736 192 I N 2.007 122.620 120.570 0.071 0.000 2.634 192 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 192 I C -0.637 175.438 176.117 -0.071 0.000 1.124 192 I CA -0.426 60.798 61.300 -0.126 0.000 1.417 192 I CB 0.749 38.553 38.000 -0.327 0.000 1.396 192 I HN 0.391 nan 8.210 nan 0.000 0.571 193 L N 7.360 128.433 121.223 -0.249 0.000 2.298 193 L HA 0.495 4.834 4.340 -0.000 0.000 0.284 193 L C -1.256 175.441 176.870 -0.289 0.000 1.013 193 L CA 0.130 54.893 54.840 -0.128 0.000 0.824 193 L CB 0.623 42.588 42.059 -0.156 0.000 1.221 193 L HN 0.205 nan 8.230 nan 0.000 0.418 194 F N 5.237 125.110 119.950 -0.128 0.000 2.385 194 F HA 0.468 4.995 4.527 -0.000 0.000 0.360 194 F C 0.066 175.773 175.800 -0.154 0.000 1.122 194 F CA -0.743 57.172 58.000 -0.141 0.000 1.090 194 F CB 1.446 40.454 39.000 0.012 0.000 1.150 194 F HN 0.114 nan 8.300 nan 0.000 0.472 195 V N 3.576 123.389 119.914 -0.168 0.000 2.318 195 V HA 0.348 4.468 4.120 -0.000 0.000 0.271 195 V C 0.345 176.440 176.094 0.001 0.000 1.030 195 V CA -0.632 61.568 62.300 -0.167 0.000 0.844 195 V CB 0.537 32.063 31.823 -0.496 0.000 1.015 195 V HN 0.900 nan 8.190 nan 0.000 0.460 196 T N 1.114 115.722 114.554 0.090 0.000 2.902 196 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 196 T C 1.007 175.772 174.700 0.109 0.000 1.048 196 T CA 0.202 62.385 62.100 0.139 0.000 0.941 196 T CB 1.748 70.719 68.868 0.172 0.000 1.432 196 T HN 0.416 nan 8.240 nan 0.000 0.586 197 S N -1.447 114.316 115.700 0.105 0.000 2.613 197 S HA 0.132 4.602 4.470 -0.000 0.000 0.235 197 S C 0.960 175.598 174.600 0.064 0.000 1.073 197 S CA 0.069 58.320 58.200 0.085 0.000 0.899 197 S CB -0.205 63.048 63.200 0.087 0.000 0.818 197 S HN 0.653 nan 8.310 nan 0.000 0.484 198 D N 1.144 121.580 120.400 0.059 0.000 2.338 198 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 198 D C 0.043 176.363 176.300 0.032 0.000 0.967 198 D CA 0.741 54.765 54.000 0.041 0.000 0.896 198 D CB 0.393 41.214 40.800 0.034 0.000 1.028 198 D HN 0.562 nan 8.370 nan 0.000 0.493 199 E N 0.031 120.251 120.200 0.034 0.000 2.392 199 E HA 0.371 4.721 4.350 -0.000 0.000 0.279 199 E C -2.836 173.781 176.600 0.029 0.000 0.964 199 E CA -1.937 54.477 56.400 0.023 0.000 0.777 199 E CB 2.408 32.112 29.700 0.007 0.000 1.249 199 E HN -0.231 nan 8.360 nan 0.000 0.449 200 P HA -0.061 nan 4.420 nan 0.000 0.265 200 P C -0.401 176.903 177.300 0.006 0.000 1.193 200 P CA 0.037 63.154 63.100 0.027 0.000 0.765 200 P CB 0.546 32.255 31.700 0.015 0.000 0.823 201 S N 2.176 117.887 115.700 0.019 0.000 2.519 201 S HA 0.019 4.488 4.470 -0.000 0.000 0.310 201 S C 1.439 175.969 174.600 -0.117 0.000 1.201 201 S CA 0.209 58.374 58.200 -0.058 0.000 1.179 201 S CB -0.783 62.401 63.200 -0.026 0.000 1.104 201 S HN 0.558 nan 8.310 nan 0.000 0.527 202 T N 3.270 117.757 114.554 -0.111 0.000 2.867 202 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 202 T C 1.938 176.554 174.700 -0.141 0.000 1.057 202 T CA 0.864 62.901 62.100 -0.105 0.000 1.136 202 T CB -0.470 68.350 68.868 -0.081 0.000 0.874 202 T HN 0.695 nan 8.240 nan 0.000 0.466 203 A N 1.295 123.999 122.820 -0.192 0.000 2.067 203 A HA 0.491 4.811 4.320 -0.000 0.000 0.219 203 A C 2.537 179.981 177.584 -0.234 0.000 1.158 203 A CA 1.402 53.311 52.037 -0.213 0.000 0.661 203 A CB -0.848 17.983 19.000 -0.281 0.000 0.801 203 A HN 0.723 nan 8.150 nan 0.000 0.452 204 A N 0.068 122.702 122.820 -0.310 0.000 2.140 204 A HA 0.142 4.462 4.320 -0.000 0.000 0.209 204 A C 2.035 179.414 177.584 -0.341 0.000 1.181 204 A CA 0.671 52.444 52.037 -0.440 0.000 0.824 204 A CB -0.282 18.136 19.000 -0.971 0.000 0.879 204 A HN 0.622 nan 8.150 nan 0.000 0.480 205 R N 0.480 120.847 120.500 -0.222 0.000 2.096 205 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 205 R C 1.540 177.798 176.300 -0.071 0.000 1.139 205 R CA 2.130 58.159 56.100 -0.118 0.000 0.952 205 R CB -0.865 29.390 30.300 -0.075 0.000 0.854 205 R HN 0.367 nan 8.270 nan 0.000 0.436 206 N N 0.370 119.029 118.700 -0.069 0.000 2.519 206 N HA 0.002 4.742 4.740 -0.000 0.000 0.186 206 N C -0.011 175.485 175.510 -0.023 0.000 1.062 206 N CA 0.274 53.299 53.050 -0.041 0.000 0.910 206 N CB -0.063 38.400 38.487 -0.041 0.000 0.958 206 N HN 0.190 nan 8.380 nan 0.000 0.445 207 L N 0.947 122.157 121.223 -0.022 0.000 2.514 207 L HA 0.053 4.393 4.340 -0.000 0.000 0.280 207 L C 0.649 177.540 176.870 0.035 0.000 1.223 207 L CA -0.696 54.157 54.840 0.022 0.000 0.864 207 L CB 0.162 42.255 42.059 0.055 0.000 1.118 207 L HN 0.114 nan 8.230 nan 0.000 0.494 208 A N 2.953 125.793 122.820 0.032 0.000 2.566 208 A HA 0.319 4.639 4.320 -0.000 0.000 0.245 208 A C 1.405 179.015 177.584 0.043 0.000 1.056 208 A CA 0.575 52.625 52.037 0.023 0.000 0.757 208 A CB -0.382 18.623 19.000 0.009 0.000 0.979 208 A HN 1.181 nan 8.150 nan 0.000 0.508 209 G N 1.379 110.202 108.800 0.039 0.000 2.270 209 G HA2 0.026 3.986 3.960 -0.000 0.000 0.268 209 G HA3 0.026 3.986 3.960 -0.000 0.000 0.268 209 G C 0.783 175.736 174.900 0.090 0.000 0.982 209 G CA 0.923 46.056 45.100 0.055 0.000 0.628 209 G HN 2.348 nan 8.290 nan 0.000 0.544 210 A N 0.021 122.909 122.820 0.113 0.000 2.531 210 A HA 0.479 4.799 4.320 -0.000 0.000 0.236 210 A C 0.149 177.817 177.584 0.139 0.000 1.062 210 A CA 0.771 52.921 52.037 0.187 0.000 0.760 210 A CB 0.292 19.400 19.000 0.180 0.000 0.995 210 A HN 0.331 nan 8.150 nan 0.000 0.501 211 D N 1.124 121.636 120.400 0.188 0.000 2.696 211 D HA 0.427 5.067 4.640 -0.000 0.000 0.251 211 D C -0.502 175.897 176.300 0.164 0.000 1.188 211 D CA -0.094 53.980 54.000 0.122 0.000 0.876 211 D CB 2.038 42.885 40.800 0.078 0.000 1.334 211 D HN 0.478 nan 8.370 nan 0.000 0.540 212 V N -0.369 119.606 119.914 0.101 0.000 2.716 212 V HA 1.004 5.124 4.120 -0.000 0.000 0.304 212 V C -0.156 175.973 176.094 0.060 0.000 1.053 212 V CA -0.411 61.950 62.300 0.102 0.000 0.984 212 V CB 1.399 33.246 31.823 0.041 0.000 1.021 212 V HN 0.683 nan 8.190 nan 0.000 0.467 213 A N 2.190 125.042 122.820 0.054 0.000 2.586 213 A HA 0.823 5.143 4.320 -0.000 0.000 0.290 213 A C -0.455 177.144 177.584 0.026 0.000 1.086 213 A CA -0.534 51.516 52.037 0.021 0.000 0.665 213 A CB 1.566 20.559 19.000 -0.012 0.000 1.279 213 A HN 0.941 nan 8.150 nan 0.000 0.423 214 T N 0.942 115.510 114.554 0.024 0.000 2.824 214 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 214 T C 1.368 176.094 174.700 0.043 0.000 0.993 214 T CA 0.376 62.499 62.100 0.038 0.000 0.967 214 T CB 1.509 70.400 68.868 0.038 0.000 0.960 214 T HN 1.583 nan 8.240 nan 0.000 0.441 215 A N 2.717 125.578 122.820 0.069 0.000 2.009 215 A HA -0.169 4.151 4.320 -0.000 0.000 0.222 215 A C 2.353 179.984 177.584 0.079 0.000 1.175 215 A CA 2.671 54.769 52.037 0.102 0.000 0.651 215 A CB -0.887 18.197 19.000 0.139 0.000 0.815 215 A HN 0.888 nan 8.150 nan 0.000 0.459 216 S N -0.148 115.587 115.700 0.058 0.000 2.436 216 S HA -0.084 4.385 4.470 -0.000 0.000 0.228 216 S C 1.280 175.901 174.600 0.034 0.000 1.014 216 S CA 1.050 59.277 58.200 0.045 0.000 0.950 216 S CB -0.246 62.977 63.200 0.038 0.000 0.784 216 S HN 0.871 nan 8.310 nan 0.000 0.504 217 E N 0.603 120.821 120.200 0.030 0.000 2.714 217 E HA 0.332 4.682 4.350 -0.000 0.000 0.219 217 E C -0.021 176.589 176.600 0.017 0.000 0.979 217 E CA -0.416 55.997 56.400 0.021 0.000 1.092 217 E CB 0.418 30.128 29.700 0.018 0.000 1.049 217 E HN 0.250 nan 8.360 nan 0.000 0.487 218 V N 3.162 123.086 119.914 0.018 0.000 2.458 218 V HA 0.043 4.163 4.120 -0.000 0.000 0.287 218 V C -0.426 175.671 176.094 0.005 0.000 1.009 218 V CA -0.092 62.211 62.300 0.005 0.000 1.091 218 V CB -0.532 31.287 31.823 -0.007 0.000 0.960 218 V HN 0.486 nan 8.190 nan 0.000 0.476 219 N N 4.171 122.872 118.700 0.001 0.000 2.566 219 N HA 0.359 5.099 4.740 -0.000 0.000 0.299 219 N C 0.833 176.341 175.510 -0.003 0.000 1.277 219 N CA -0.006 53.044 53.050 0.000 0.000 0.965 219 N CB 0.033 38.522 38.487 0.003 0.000 1.142 219 N HN 0.437 nan 8.380 nan 0.000 0.596 220 T N -0.668 113.885 114.554 -0.003 0.000 2.833 220 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 220 T C 1.148 175.850 174.700 0.002 0.000 1.054 220 T CA 1.192 63.290 62.100 -0.003 0.000 1.135 220 T CB -0.291 68.575 68.868 -0.002 0.000 0.869 220 T HN 0.464 nan 8.240 nan 0.000 0.466 221 E N 1.201 121.403 120.200 0.004 0.000 2.107 221 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 221 E C 1.951 178.558 176.600 0.010 0.000 0.982 221 E CA 1.451 57.856 56.400 0.009 0.000 0.809 221 E CB -0.114 29.592 29.700 0.010 0.000 0.756 221 E HN 0.716 nan 8.360 nan 0.000 0.459 222 D N 0.194 120.596 120.400 0.004 0.000 2.234 222 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 222 D C 1.718 178.011 176.300 -0.012 0.000 0.962 222 D CA 0.322 54.322 54.000 -0.000 0.000 0.855 222 D CB -0.173 40.622 40.800 -0.008 0.000 0.951 222 D HN 0.051 nan 8.370 nan 0.000 0.500 223 L N 0.184 121.400 121.223 -0.013 0.000 2.179 223 L HA 0.323 4.663 4.340 -0.000 0.000 0.208 223 L C 0.988 177.862 176.870 0.007 0.000 1.096 223 L CA 0.643 55.475 54.840 -0.013 0.000 0.779 223 L CB -0.614 41.439 42.059 -0.010 0.000 0.922 223 L HN 0.182 nan 8.230 nan 0.000 0.443 224 A N 0.192 123.021 122.820 0.016 0.000 3.370 224 A HA 0.479 4.798 4.320 -0.000 0.000 0.295 224 A C -2.453 175.150 177.584 0.032 0.000 1.030 224 A CA -0.944 51.112 52.037 0.031 0.000 0.883 224 A CB -0.216 18.797 19.000 0.022 0.000 1.191 224 A HN -0.046 nan 8.150 nan 0.000 0.507 225 P HA 0.096 nan 4.420 nan 0.000 0.256 225 P C 1.085 178.401 177.300 0.026 0.000 1.173 225 P CA 2.258 65.378 63.100 0.034 0.000 0.768 225 P CB 0.411 32.138 31.700 0.044 0.000 0.758 226 G N 3.268 112.080 108.800 0.019 0.000 2.176 226 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.253 226 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.253 226 G C 0.815 175.723 174.900 0.014 0.000 0.979 226 G CA 0.210 45.318 45.100 0.014 0.000 0.641 226 G HN 1.011 nan 8.290 nan 0.000 0.530 227 G N -1.274 107.536 108.800 0.016 0.000 2.175 227 G HA2 0.217 4.177 3.960 -0.000 0.000 0.244 227 G HA3 0.217 4.177 3.960 -0.000 0.000 0.244 227 G C 0.700 175.610 174.900 0.017 0.000 0.982 227 G CA 1.162 46.271 45.100 0.014 0.000 0.641 227 G HN 2.303 nan 8.290 nan 0.000 0.527 228 A N 1.217 124.050 122.820 0.023 0.000 2.310 228 A HA 0.729 5.049 4.320 -0.000 0.000 0.300 228 A C -1.589 176.021 177.584 0.043 0.000 1.269 228 A CA -0.990 51.065 52.037 0.029 0.000 0.909 228 A CB 0.620 19.636 19.000 0.027 0.000 1.144 228 A HN 0.191 nan 8.150 nan 0.000 0.540 229 P HA 0.423 nan 4.420 nan 0.000 0.274 229 P C 0.666 178.007 177.300 0.069 0.000 1.256 229 P CA 0.971 64.097 63.100 0.044 0.000 0.795 229 P CB 0.668 32.385 31.700 0.030 0.000 1.038 230 G N -0.135 108.703 108.800 0.065 0.000 2.520 230 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.264 230 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.264 230 G C -0.209 174.747 174.900 0.094 0.000 1.140 230 G CA -0.585 44.563 45.100 0.079 0.000 1.012 230 G HN 0.653 nan 8.290 nan 0.000 0.511 231 R N 0.098 120.609 120.500 0.019 0.000 2.297 231 R HA 0.533 4.873 4.340 -0.000 0.000 0.308 231 R C 0.575 176.630 176.300 -0.407 0.000 1.029 231 R CA -1.066 54.967 56.100 -0.112 0.000 0.929 231 R CB 0.456 30.740 30.300 -0.025 0.000 1.046 231 R HN 0.381 nan 8.270 nan 0.000 0.461 232 L N 5.222 125.851 121.223 -0.991 0.000 2.623 232 L HA 0.100 4.440 4.340 -0.000 0.000 0.281 232 L C -0.681 175.890 176.870 -0.498 0.000 1.150 232 L CA 1.032 55.439 54.840 -0.722 0.000 0.965 232 L CB 0.043 41.627 42.059 -0.793 0.000 1.303 232 L HN 0.679 nan 8.230 nan 0.000 0.467 233 T N 3.009 117.351 114.554 -0.353 0.000 2.880 233 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 233 T C -0.590 173.881 174.700 -0.383 0.000 0.990 233 T CA -0.375 61.511 62.100 -0.357 0.000 0.938 233 T CB 1.858 70.581 68.868 -0.242 0.000 1.206 233 T HN 0.420 nan 8.240 nan 0.000 0.573 234 V N 1.455 121.098 119.914 -0.453 0.000 2.735 234 V HA 0.476 4.596 4.120 -0.000 0.000 0.276 234 V C -1.757 174.157 176.094 -0.299 0.000 1.083 234 V CA -0.776 61.296 62.300 -0.381 0.000 0.923 234 V CB -0.178 31.250 31.823 -0.658 0.000 1.053 234 V HN 0.692 nan 8.190 nan 0.000 0.471 235 F N 3.052 122.894 119.950 -0.180 0.000 2.348 235 F HA 0.740 5.267 4.527 0.000 0.000 0.308 235 F C 1.104 176.854 175.800 -0.084 0.000 1.175 235 F CA -0.200 57.747 58.000 -0.087 0.000 1.080 235 F CB 1.332 40.309 39.000 -0.037 0.000 1.341 235 F HN 0.412 nan 8.300 nan 0.000 0.518 236 T N -0.278 114.410 114.554 0.223 0.000 2.856 236 T HA 0.195 4.545 4.350 -0.000 0.000 0.283 236 T C 0.768 175.546 174.700 0.130 0.000 1.008 236 T CA -0.447 61.739 62.100 0.143 0.000 0.997 236 T CB 1.500 70.463 68.868 0.158 0.000 0.992 236 T HN 0.662 nan 8.240 nan 0.000 0.454 237 E N 2.490 122.744 120.200 0.090 0.000 2.113 237 E HA -0.201 4.149 4.350 -0.000 0.000 0.210 237 E C 1.835 178.470 176.600 0.059 0.000 1.040 237 E CA 2.740 59.173 56.400 0.056 0.000 0.847 237 E CB -0.309 29.421 29.700 0.050 0.000 0.755 237 E HN 0.545 nan 8.360 nan 0.000 0.459 238 S N -0.076 115.670 115.700 0.077 0.000 2.387 238 S HA -0.013 4.457 4.470 -0.000 0.000 0.226 238 S C 1.979 176.638 174.600 0.099 0.000 1.026 238 S CA 0.723 58.968 58.200 0.075 0.000 0.972 238 S CB -0.382 62.862 63.200 0.073 0.000 0.814 238 S HN 0.546 nan 8.310 nan 0.000 0.477 239 A N 1.990 124.894 122.820 0.140 0.000 1.851 239 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 239 A C 2.092 179.817 177.584 0.235 0.000 1.195 239 A CA 1.273 53.431 52.037 0.202 0.000 0.622 239 A CB -1.020 18.135 19.000 0.258 0.000 0.831 239 A HN 0.435 nan 8.150 nan 0.000 0.444 240 L N -0.837 120.505 121.223 0.198 0.000 2.089 240 L HA -0.298 4.042 4.340 -0.000 0.000 0.213 240 L C 2.959 179.854 176.870 0.042 0.000 1.079 240 L CA 1.376 56.234 54.840 0.030 0.000 0.758 240 L CB -0.373 41.607 42.059 -0.132 0.000 0.891 240 L HN 0.497 nan 8.230 nan 0.000 0.433 241 A N -0.532 122.318 122.820 0.051 0.000 1.873 241 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 241 A C 2.055 179.676 177.584 0.063 0.000 1.186 241 A CA 1.694 53.757 52.037 0.042 0.000 0.616 241 A CB -0.414 18.607 19.000 0.035 0.000 0.823 241 A HN 0.520 nan 8.150 nan 0.000 0.442 242 E N -0.477 119.773 120.200 0.084 0.000 2.028 242 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 242 E C 1.886 178.542 176.600 0.093 0.000 0.988 242 E CA 1.117 57.566 56.400 0.081 0.000 0.799 242 E CB -0.354 29.398 29.700 0.087 0.000 0.755 242 E HN 0.293 nan 8.360 nan 0.000 0.447 243 V N 1.598 121.597 119.914 0.142 0.000 2.636 243 V HA -0.330 3.790 4.120 -0.000 0.000 0.258 243 V C 2.233 178.383 176.094 0.093 0.000 1.092 243 V CA 1.778 64.171 62.300 0.155 0.000 1.110 243 V CB -0.685 31.321 31.823 0.305 0.000 0.685 243 V HN 0.336 nan 8.190 nan 0.000 0.481 244 A N -0.307 122.571 122.820 0.096 0.000 1.902 244 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 244 A C 1.764 179.370 177.584 0.037 0.000 1.181 244 A CA 1.582 53.662 52.037 0.073 0.000 0.623 244 A CB -0.299 18.739 19.000 0.063 0.000 0.818 244 A HN 0.658 nan 8.150 nan 0.000 0.443 245 E N 0.022 120.243 120.200 0.035 0.000 2.336 245 E HA 0.125 4.475 4.350 -0.000 0.000 0.214 245 E C 0.021 176.631 176.600 0.017 0.000 1.144 245 E CA -0.429 55.984 56.400 0.022 0.000 1.294 245 E CB 0.326 30.040 29.700 0.023 0.000 1.263 245 E HN 0.303 nan 8.360 nan 0.000 0.439 246 R N 0.000 120.507 120.500 0.012 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.104 56.100 0.007 0.000 0.921 246 R CB 0.000 30.304 30.300 0.007 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535