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 3cd6_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 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 Q N 0.959 120.716 119.800 -0.071 0.000 2.301 2 Q HA 0.887 5.227 4.340 -0.000 0.000 0.267 2 Q C -1.223 174.714 176.000 -0.104 0.000 1.035 2 Q CA -0.773 54.979 55.803 -0.084 0.000 0.856 2 Q CB 1.906 30.607 28.738 -0.063 0.000 1.337 2 Q HN 0.662 nan 8.270 nan 0.000 0.450 3 A N 1.084 123.831 122.820 -0.121 0.000 2.359 3 A HA 0.685 5.005 4.320 -0.000 0.000 0.303 3 A C -0.753 176.774 177.584 -0.095 0.000 1.066 3 A CA -0.813 51.149 52.037 -0.126 0.000 0.730 3 A CB 1.172 20.047 19.000 -0.209 0.000 1.211 3 A HN 0.666 nan 8.150 nan 0.000 0.439 4 T N 3.356 117.874 114.554 -0.060 0.000 2.761 4 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 4 T C 0.265 174.892 174.700 -0.121 0.000 0.934 4 T CA 0.338 62.365 62.100 -0.122 0.000 1.091 4 T CB -0.112 68.661 68.868 -0.158 0.000 0.896 4 T HN 0.424 nan 8.240 nan 0.000 0.515 5 I N 3.425 123.889 120.570 -0.178 0.000 2.428 5 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 5 I C -0.581 175.402 176.117 -0.223 0.000 1.019 5 I CA -0.647 60.596 61.300 -0.094 0.000 1.351 5 I CB 0.553 38.516 38.000 -0.061 0.000 1.412 5 I HN 0.562 nan 8.210 nan 0.000 0.513 6 Y N 3.260 123.553 120.300 -0.011 0.000 2.364 6 Y HA 0.264 4.814 4.550 -0.000 0.000 0.340 6 Y C 0.074 175.987 175.900 0.021 0.000 0.975 6 Y CA -1.177 56.925 58.100 0.004 0.000 1.089 6 Y CB 1.205 39.666 38.460 0.001 0.000 1.192 6 Y HN 0.620 nan 8.280 nan 0.000 0.454 7 D N 0.795 121.288 120.400 0.156 0.000 2.383 7 D HA 0.132 4.772 4.640 -0.000 0.000 0.248 7 D C 0.580 176.969 176.300 0.149 0.000 1.170 7 D CA -0.510 53.563 54.000 0.123 0.000 0.977 7 D CB 0.871 41.716 40.800 0.075 0.000 1.120 7 D HN 0.539 nan 8.370 nan 0.000 0.481 8 L N -0.230 121.072 121.223 0.132 0.000 2.721 8 L HA -0.051 4.289 4.340 -0.000 0.000 0.241 8 L C 0.521 177.455 176.870 0.106 0.000 1.168 8 L CA 0.789 55.710 54.840 0.136 0.000 0.866 8 L CB -0.611 41.521 42.059 0.120 0.000 0.996 8 L HN 0.443 nan 8.230 nan 0.000 0.451 9 D N -0.562 119.898 120.400 0.100 0.000 2.449 9 D HA 0.121 4.761 4.640 -0.000 0.000 0.210 9 D C 1.580 177.935 176.300 0.093 0.000 1.094 9 D CA 0.988 55.036 54.000 0.080 0.000 0.846 9 D CB 1.297 42.135 40.800 0.064 0.000 1.003 9 D HN 0.321 nan 8.370 nan 0.000 0.504 10 G N 1.439 110.319 108.800 0.134 0.000 2.179 10 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 10 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 10 G C 0.158 175.222 174.900 0.273 0.000 0.990 10 G CA -0.461 44.735 45.100 0.161 0.000 0.646 10 G HN 0.131 nan 8.290 nan 0.000 0.517 11 N N 1.215 120.040 118.700 0.208 0.000 2.495 11 N HA 0.531 5.271 4.740 -0.000 0.000 0.280 11 N C 0.693 176.239 175.510 0.059 0.000 1.168 11 N CA 0.482 53.618 53.050 0.144 0.000 0.978 11 N CB 1.114 39.641 38.487 0.067 0.000 1.191 11 N HN 0.495 nan 8.380 nan 0.000 0.497 12 T N -2.126 112.363 114.554 -0.108 0.000 2.918 12 T HA 0.133 4.483 4.350 -0.000 0.000 0.302 12 T C -0.057 174.531 174.700 -0.187 0.000 1.045 12 T CA -0.299 61.591 62.100 -0.350 0.000 1.114 12 T CB 0.847 69.516 68.868 -0.333 0.000 0.965 12 T HN 0.357 nan 8.240 nan 0.000 0.540 13 D N 1.147 121.425 120.400 -0.203 0.000 2.968 13 D HA 0.377 5.017 4.640 -0.000 0.000 0.301 13 D C 0.681 176.918 176.300 -0.104 0.000 1.226 13 D CA 0.631 54.567 54.000 -0.106 0.000 0.746 13 D CB 0.065 40.833 40.800 -0.053 0.000 1.278 13 D HN 1.248 nan 8.370 nan 0.000 0.544 14 G N 1.690 110.419 108.800 -0.117 0.000 2.698 14 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.225 14 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.225 14 G C -0.685 174.145 174.900 -0.117 0.000 1.345 14 G CA -0.132 44.910 45.100 -0.096 0.000 0.871 14 G HN 0.451 nan 8.290 nan 0.000 0.540 15 E N -2.233 117.913 120.200 -0.090 0.000 2.392 15 E HA 0.670 5.020 4.350 -0.000 0.000 0.279 15 E C -0.379 176.177 176.600 -0.074 0.000 0.964 15 E CA -0.774 55.571 56.400 -0.091 0.000 0.777 15 E CB 2.148 31.792 29.700 -0.093 0.000 1.249 15 E HN 1.709 nan 8.360 nan 0.000 0.449 16 V N -1.661 118.204 119.914 -0.081 0.000 3.113 16 V HA 0.558 4.678 4.120 -0.000 0.000 0.316 16 V C -0.771 175.268 176.094 -0.092 0.000 1.125 16 V CA -1.141 61.113 62.300 -0.077 0.000 1.026 16 V CB 1.651 33.428 31.823 -0.076 0.000 1.080 16 V HN 0.662 nan 8.190 nan 0.000 0.444 17 D N 2.042 122.393 120.400 -0.082 0.000 2.339 17 D HA 0.427 5.067 4.640 -0.000 0.000 0.256 17 D C -0.291 175.933 176.300 -0.125 0.000 1.214 17 D CA 0.120 54.068 54.000 -0.086 0.000 0.877 17 D CB 1.157 41.922 40.800 -0.058 0.000 1.111 17 D HN 0.658 nan 8.370 nan 0.000 0.478 18 L N 5.972 127.095 121.223 -0.168 0.000 2.418 18 L HA 0.261 4.601 4.340 -0.000 0.000 0.274 18 L C -2.046 174.728 176.870 -0.160 0.000 1.135 18 L CA -1.163 53.509 54.840 -0.280 0.000 0.870 18 L CB 0.064 41.924 42.059 -0.331 0.000 1.154 18 L HN 0.285 nan 8.230 nan 0.000 0.462 19 P HA 0.022 nan 4.420 nan 0.000 0.270 19 P C -0.261 177.114 177.300 0.126 0.000 1.227 19 P CA -0.161 62.965 63.100 0.043 0.000 0.788 19 P CB 0.642 32.400 31.700 0.096 0.000 0.926 20 D N 0.173 120.623 120.400 0.082 0.000 2.221 20 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 20 D C 1.708 178.054 176.300 0.078 0.000 0.982 20 D CA 1.206 55.246 54.000 0.068 0.000 0.857 20 D CB -0.605 40.216 40.800 0.034 0.000 0.934 20 D HN 0.229 nan 8.370 nan 0.000 0.475 21 V N -1.655 118.309 119.914 0.082 0.000 2.720 21 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 21 V C 1.827 177.874 176.094 -0.078 0.000 1.082 21 V CA 1.145 63.433 62.300 -0.020 0.000 1.101 21 V CB -1.154 30.609 31.823 -0.100 0.000 0.693 21 V HN -0.027 nan 8.190 nan 0.000 0.479 22 F N 0.989 120.908 119.950 -0.052 0.000 2.802 22 F HA 0.204 4.731 4.527 -0.000 0.000 0.300 22 F C 2.059 177.839 175.800 -0.033 0.000 1.168 22 F CA 0.858 58.827 58.000 -0.052 0.000 1.433 22 F CB -0.277 38.671 39.000 -0.086 0.000 1.115 22 F HN 0.257 nan 8.300 nan 0.000 0.582 23 E N -0.982 119.284 120.200 0.111 0.000 2.548 23 E HA 0.091 4.441 4.350 -0.000 0.000 0.206 23 E C 0.137 176.751 176.600 0.024 0.000 1.005 23 E CA -0.066 56.371 56.400 0.062 0.000 0.951 23 E CB 0.361 30.092 29.700 0.052 0.000 1.035 23 E HN 0.042 nan 8.360 nan 0.000 0.470 24 T N 3.893 118.447 114.554 -0.000 0.000 2.851 24 T HA 0.131 4.481 4.350 -0.000 0.000 0.298 24 T C -2.187 172.506 174.700 -0.012 0.000 0.977 24 T CA -1.224 60.866 62.100 -0.017 0.000 1.126 24 T CB 0.722 69.561 68.868 -0.047 0.000 0.916 24 T HN 0.030 nan 8.240 nan 0.000 0.529 25 P HA 0.115 nan 4.420 nan 0.000 0.271 25 P C -0.412 176.884 177.300 -0.007 0.000 1.220 25 P CA -0.342 62.757 63.100 -0.002 0.000 0.768 25 P CB 0.383 32.083 31.700 0.000 0.000 0.848 26 V N 5.159 125.072 119.914 -0.001 0.000 2.425 26 V HA 0.018 4.138 4.120 -0.000 0.000 0.276 26 V C 1.247 177.340 176.094 -0.002 0.000 1.017 26 V CA 0.497 62.796 62.300 -0.003 0.000 1.062 26 V CB -0.922 30.905 31.823 0.007 0.000 0.997 26 V HN 0.510 nan 8.190 nan 0.000 0.476 27 R N 3.611 124.107 120.500 -0.006 0.000 2.396 27 R HA 0.256 4.596 4.340 -0.000 0.000 0.292 27 R C 1.463 177.761 176.300 -0.004 0.000 1.240 27 R CA 0.364 56.461 56.100 -0.004 0.000 1.270 27 R CB 0.705 31.000 30.300 -0.007 0.000 1.108 27 R HN 0.847 nan 8.270 nan 0.000 0.573 28 S N 1.518 117.218 115.700 -0.000 0.000 2.419 28 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 28 S C 1.412 176.012 174.600 0.000 0.000 1.016 28 S CA 1.428 59.629 58.200 0.001 0.000 0.974 28 S CB -0.164 63.039 63.200 0.005 0.000 0.786 28 S HN 0.755 nan 8.310 nan 0.000 0.492 29 D N 1.648 122.048 120.400 -0.000 0.000 2.149 29 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 29 D C 2.047 178.346 176.300 -0.002 0.000 0.972 29 D CA 0.771 54.770 54.000 -0.001 0.000 0.835 29 D CB -0.407 40.392 40.800 -0.000 0.000 0.966 29 D HN 0.476 nan 8.370 nan 0.000 0.476 30 L N 0.135 121.356 121.223 -0.004 0.000 2.179 30 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 30 L C 2.739 179.605 176.870 -0.006 0.000 1.096 30 L CA 0.323 55.159 54.840 -0.005 0.000 0.779 30 L CB -0.120 41.934 42.059 -0.008 0.000 0.922 30 L HN -0.031 nan 8.230 nan 0.000 0.443 31 I N -0.250 120.316 120.570 -0.007 0.000 2.252 31 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 31 I C 2.586 178.701 176.117 -0.004 0.000 1.102 31 I CA 1.390 62.685 61.300 -0.007 0.000 1.385 31 I CB -0.679 37.317 38.000 -0.007 0.000 1.064 31 I HN 0.227 nan 8.210 nan 0.000 0.414 32 G N 0.563 109.362 108.800 -0.002 0.000 2.432 32 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 32 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 32 G C 1.714 176.614 174.900 -0.000 0.000 1.135 32 G CA 0.703 45.803 45.100 -0.000 0.000 0.767 32 G HN 0.302 nan 8.290 nan 0.000 0.550 33 K N 0.410 120.809 120.400 -0.001 0.000 2.103 33 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 33 K C 2.732 179.332 176.600 -0.001 0.000 1.052 33 K CA 1.025 57.312 56.287 -0.001 0.000 0.945 33 K CB -0.207 32.292 32.500 -0.001 0.000 0.722 33 K HN 0.209 nan 8.250 nan 0.000 0.443 34 A N 0.432 123.251 122.820 -0.002 0.000 1.929 34 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 34 A C 2.084 179.668 177.584 -0.001 0.000 1.176 34 A CA 1.123 53.158 52.037 -0.002 0.000 0.628 34 A CB -0.264 18.733 19.000 -0.005 0.000 0.816 34 A HN 0.153 nan 8.150 nan 0.000 0.444 35 V N -0.411 119.503 119.914 -0.001 0.000 2.591 35 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 35 V C 2.515 178.610 176.094 0.003 0.000 1.053 35 V CA 1.835 64.136 62.300 0.001 0.000 1.068 35 V CB -0.738 31.086 31.823 0.001 0.000 0.689 35 V HN 0.506 nan 8.190 nan 0.000 0.462 36 R N -0.031 120.471 120.500 0.003 0.000 2.090 36 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 36 R C 2.366 178.669 176.300 0.005 0.000 1.110 36 R CA 1.333 57.436 56.100 0.004 0.000 0.973 36 R CB -0.345 29.957 30.300 0.004 0.000 0.869 36 R HN 0.526 nan 8.270 nan 0.000 0.440 37 A N 0.475 123.298 122.820 0.004 0.000 1.930 37 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 37 A C 2.219 179.807 177.584 0.006 0.000 1.175 37 A CA 1.507 53.547 52.037 0.005 0.000 0.627 37 A CB -0.429 18.573 19.000 0.003 0.000 0.815 37 A HN 0.412 nan 8.150 nan 0.000 0.443 38 A N -0.761 122.062 122.820 0.005 0.000 1.929 38 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 38 A C 2.074 179.662 177.584 0.007 0.000 1.176 38 A CA 1.449 53.489 52.037 0.006 0.000 0.628 38 A CB -0.444 18.558 19.000 0.004 0.000 0.816 38 A HN 0.619 nan 8.150 nan 0.000 0.444 39 Q N -0.831 118.973 119.800 0.007 0.000 2.230 39 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 39 Q C 2.189 178.195 176.000 0.011 0.000 0.963 39 Q CA 1.047 56.855 55.803 0.008 0.000 0.866 39 Q CB -0.216 28.526 28.738 0.006 0.000 0.931 39 Q HN 0.684 nan 8.270 nan 0.000 0.452 40 A N 0.842 123.669 122.820 0.012 0.000 1.984 40 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 40 A C 1.560 179.156 177.584 0.020 0.000 1.173 40 A CA 0.613 52.661 52.037 0.018 0.000 0.673 40 A CB -0.021 18.989 19.000 0.017 0.000 0.830 40 A HN 0.220 nan 8.150 nan 0.000 0.453 41 N N 0.454 119.163 118.700 0.015 0.000 2.459 41 N HA -0.105 4.635 4.740 -0.000 0.000 0.181 41 N C 1.458 176.977 175.510 0.016 0.000 1.046 41 N CA 1.293 54.353 53.050 0.015 0.000 0.904 41 N CB -0.242 38.252 38.487 0.011 0.000 0.964 41 N HN 0.790 nan 8.380 nan 0.000 0.444 42 R N -0.688 119.821 120.500 0.016 0.000 2.362 42 R HA 0.273 4.613 4.340 -0.000 0.000 0.227 42 R C -0.082 176.229 176.300 0.018 0.000 0.905 42 R CA -0.304 55.805 56.100 0.015 0.000 1.067 42 R CB 0.211 30.518 30.300 0.011 0.000 1.078 42 R HN -0.257 nan 8.270 nan 0.000 0.516 43 K N 2.311 122.726 120.400 0.024 0.000 2.298 43 K HA 0.131 4.451 4.320 -0.000 0.000 0.280 43 K C -0.391 176.239 176.600 0.050 0.000 1.032 43 K CA -0.004 56.302 56.287 0.032 0.000 0.958 43 K CB 1.079 33.604 32.500 0.042 0.000 0.978 43 K HN 0.188 nan 8.250 nan 0.000 0.472 44 Q N 1.476 121.309 119.800 0.055 0.000 2.259 44 Q HA 0.141 4.481 4.340 -0.000 0.000 0.246 44 Q C -0.643 175.449 176.000 0.154 0.000 0.920 44 Q CA -0.621 55.228 55.803 0.077 0.000 0.895 44 Q CB 0.992 29.762 28.738 0.054 0.000 1.220 44 Q HN 0.457 nan 8.270 nan 0.000 0.439 45 D N 2.094 122.569 120.400 0.126 0.000 2.383 45 D HA 0.136 4.776 4.640 -0.000 0.000 0.252 45 D C -0.807 175.611 176.300 0.196 0.000 1.166 45 D CA 0.574 54.651 54.000 0.129 0.000 0.879 45 D CB 0.308 41.138 40.800 0.050 0.000 1.164 45 D HN 0.352 nan 8.370 nan 0.000 0.462 46 Y N -0.446 119.855 120.300 0.002 0.000 2.634 46 Y HA 0.778 5.328 4.550 -0.000 0.000 0.340 46 Y C -0.125 175.776 175.900 0.001 0.000 1.058 46 Y CA -1.176 56.925 58.100 0.002 0.000 1.081 46 Y CB 1.829 40.291 38.460 0.003 0.000 1.295 46 Y HN 0.421 nan 8.280 nan 0.000 0.487 47 G N 0.396 109.209 108.800 0.022 0.000 2.404 47 G HA2 0.426 4.386 3.960 -0.000 0.000 0.298 47 G HA3 0.426 4.386 3.960 -0.000 0.000 0.298 47 G C -1.577 173.334 174.900 0.018 0.000 1.577 47 G CA -0.615 44.438 45.100 -0.080 0.000 0.847 47 G HN 1.090 nan 8.290 nan 0.000 0.598 48 S N 0.517 116.220 115.700 0.005 0.000 2.603 48 S HA 0.480 4.950 4.470 -0.000 0.000 0.268 48 S C 0.127 174.729 174.600 0.003 0.000 1.317 48 S CA -0.532 57.681 58.200 0.021 0.000 1.012 48 S CB 1.631 64.841 63.200 0.017 0.000 0.926 48 S HN 0.699 nan 8.310 nan 0.000 0.539 49 D N 0.689 121.101 120.400 0.019 0.000 2.472 49 D HA -0.026 4.614 4.640 -0.000 0.000 0.248 49 D C 0.978 177.274 176.300 -0.006 0.000 1.174 49 D CA 0.334 54.350 54.000 0.027 0.000 0.883 49 D CB 0.432 41.265 40.800 0.055 0.000 1.149 49 D HN 0.672 nan 8.370 nan 0.000 0.488 50 E N 2.710 122.879 120.200 -0.051 0.000 2.267 50 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 50 E C 0.591 177.008 176.600 -0.305 0.000 0.998 50 E CA 0.921 57.206 56.400 -0.192 0.000 0.830 50 E CB 0.063 29.596 29.700 -0.278 0.000 0.751 50 E HN 0.662 nan 8.360 nan 0.000 0.491 51 Y N -0.535 119.759 120.300 -0.010 0.000 2.507 51 Y HA 0.298 4.848 4.550 -0.000 0.000 0.254 51 Y C 0.606 176.499 175.900 -0.011 0.000 1.171 51 Y CA -0.666 57.427 58.100 -0.011 0.000 1.238 51 Y CB 0.854 39.308 38.460 -0.009 0.000 1.148 51 Y HN -0.131 nan 8.280 nan 0.000 0.525 52 A N 0.500 123.383 122.820 0.106 0.000 2.522 52 A HA 0.409 4.729 4.320 -0.000 0.000 0.256 52 A C 1.522 179.135 177.584 0.047 0.000 1.086 52 A CA 1.024 53.100 52.037 0.067 0.000 0.763 52 A CB -0.806 18.217 19.000 0.039 0.000 1.024 52 A HN 0.859 nan 8.150 nan 0.000 0.502 53 G N 1.360 110.188 108.800 0.046 0.000 2.217 53 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 53 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 53 G C 0.621 175.544 174.900 0.039 0.000 0.990 53 G CA 0.459 45.577 45.100 0.030 0.000 0.627 53 G HN 0.830 nan 8.290 nan 0.000 0.522 54 L N -0.037 121.233 121.223 0.079 0.000 2.607 54 L HA 0.310 4.650 4.340 -0.000 0.000 0.228 54 L C 1.669 178.589 176.870 0.082 0.000 1.123 54 L CA -0.133 54.768 54.840 0.101 0.000 0.890 54 L CB 0.215 42.389 42.059 0.192 0.000 1.103 54 L HN 0.083 nan 8.230 nan 0.000 0.468 55 R N 0.426 120.957 120.500 0.052 0.000 4.496 55 R HA 0.178 4.518 4.340 -0.000 0.000 0.211 55 R C -0.164 176.131 176.300 -0.007 0.000 1.738 55 R CA 0.062 56.163 56.100 0.002 0.000 1.528 55 R CB 0.058 30.353 30.300 -0.008 0.000 1.414 55 R HN -0.080 nan 8.270 nan 0.000 0.812 56 T N -0.050 114.500 114.554 -0.007 0.000 2.942 56 T HA 0.291 4.641 4.350 -0.000 0.000 0.327 56 T C -2.475 172.212 174.700 -0.022 0.000 1.360 56 T CA -1.324 60.767 62.100 -0.015 0.000 1.055 56 T CB 1.662 70.523 68.868 -0.011 0.000 1.261 56 T HN 0.134 nan 8.240 nan 0.000 0.485 57 P HA 0.401 nan 4.420 nan 0.000 0.254 57 P C 0.186 177.452 177.300 -0.057 0.000 1.620 57 P CA -0.252 62.825 63.100 -0.038 0.000 1.050 57 P CB -0.338 31.340 31.700 -0.036 0.000 1.539 58 A N 0.544 123.329 122.820 -0.058 0.000 2.587 58 A HA 0.030 4.350 4.320 -0.000 0.000 0.235 58 A C 0.277 177.788 177.584 -0.121 0.000 1.044 58 A CA 0.670 52.654 52.037 -0.088 0.000 0.754 58 A CB -0.045 18.916 19.000 -0.065 0.000 0.968 58 A HN 0.329 nan 8.150 nan 0.000 0.509 59 E N 0.724 120.802 120.200 -0.204 0.000 2.340 59 E HA 0.443 4.793 4.350 -0.000 0.000 0.273 59 E C -0.945 175.425 176.600 -0.382 0.000 0.891 59 E CA -0.499 55.753 56.400 -0.246 0.000 0.757 59 E CB 1.996 31.547 29.700 -0.249 0.000 1.231 59 E HN 0.661 nan 8.360 nan 0.000 0.439 60 S N 2.184 117.717 115.700 -0.279 0.000 2.537 60 S HA 0.231 4.701 4.470 -0.000 0.000 0.275 60 S C 0.443 174.864 174.600 -0.298 0.000 1.272 60 S CA -0.330 57.719 58.200 -0.251 0.000 1.050 60 S CB 0.273 63.413 63.200 -0.100 0.000 0.961 60 S HN 0.506 nan 8.310 nan 0.000 0.496 61 F N 3.845 123.749 119.950 -0.077 0.000 2.456 61 F HA 0.241 4.768 4.527 -0.000 0.000 0.298 61 F C 1.939 177.638 175.800 -0.169 0.000 1.104 61 F CA 0.810 58.755 58.000 -0.091 0.000 1.435 61 F CB -0.379 38.585 39.000 -0.060 0.000 1.078 61 F HN 0.971 nan 8.300 nan 0.000 0.546 62 G N -0.044 108.659 108.800 -0.162 0.000 2.527 62 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 62 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 62 G C -0.271 174.324 174.900 -0.509 0.000 1.291 62 G CA -0.490 44.269 45.100 -0.568 0.000 0.904 62 G HN 0.174 nan 8.290 nan 0.000 0.577 63 S N 0.343 115.860 115.700 -0.305 0.000 2.592 63 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 63 S C 1.321 175.933 174.600 0.019 0.000 1.326 63 S CA 1.328 59.551 58.200 0.038 0.000 1.024 63 S CB 1.169 64.447 63.200 0.130 0.000 0.921 63 S HN 2.532 nan 8.310 nan 0.000 0.527 64 G N 1.662 110.487 108.800 0.041 0.000 2.617 64 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.197 64 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.197 64 G C 0.432 175.327 174.900 -0.009 0.000 1.017 64 G CA -0.103 45.004 45.100 0.011 0.000 0.713 64 G HN 0.697 nan 8.290 nan 0.000 0.481 65 R N 0.746 121.238 120.500 -0.014 0.000 2.586 65 R HA 0.536 4.876 4.340 -0.000 0.000 0.336 65 R C 1.414 177.706 176.300 -0.013 0.000 1.060 65 R CA 0.601 56.675 56.100 -0.044 0.000 1.079 65 R CB 0.340 30.564 30.300 -0.126 0.000 1.317 65 R HN 1.439 nan 8.270 nan 0.000 0.568 66 G N 1.027 109.839 108.800 0.021 0.000 2.179 66 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 66 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 66 G C -0.298 174.628 174.900 0.044 0.000 1.010 66 G CA 0.512 45.630 45.100 0.029 0.000 0.736 66 G HN 0.513 nan 8.290 nan 0.000 0.513 67 Q N -0.810 119.034 119.800 0.074 0.000 2.387 67 Q HA 0.747 5.087 4.340 -0.000 0.000 0.273 67 Q C 0.425 176.523 176.000 0.162 0.000 1.089 67 Q CA -0.260 55.601 55.803 0.098 0.000 0.824 67 Q CB 1.845 30.643 28.738 0.100 0.000 1.367 67 Q HN 0.770 nan 8.270 nan 0.000 0.443 68 A N 0.838 123.740 122.820 0.136 0.000 2.425 68 A HA 0.098 4.418 4.320 -0.000 0.000 0.242 68 A C -0.655 177.084 177.584 0.259 0.000 1.077 68 A CA -0.017 52.108 52.037 0.146 0.000 0.781 68 A CB -0.011 19.031 19.000 0.071 0.000 1.020 68 A HN 0.839 nan 8.150 nan 0.000 0.494 69 H N 0.994 120.089 119.070 0.042 0.000 3.268 69 H HA 0.278 4.834 4.556 -0.000 0.000 0.213 69 H C -0.706 174.634 175.328 0.020 0.000 1.858 69 H CA -0.487 55.584 56.048 0.038 0.000 1.386 69 H CB -0.411 29.367 29.762 0.026 0.000 1.734 69 H HN 0.270 nan 8.280 nan 0.000 0.612 70 V N 2.949 122.941 119.914 0.130 0.000 2.435 70 V HA 0.178 4.298 4.120 -0.000 0.000 0.290 70 V C -2.018 174.086 176.094 0.016 0.000 1.030 70 V CA -2.342 59.996 62.300 0.063 0.000 0.881 70 V CB 1.760 33.619 31.823 0.059 0.000 0.983 70 V HN 0.383 nan 8.190 nan 0.000 0.445 71 P HA 0.194 nan 4.420 nan 0.000 0.263 71 P C -0.604 176.651 177.300 -0.076 0.000 1.195 71 P CA 0.233 63.286 63.100 -0.079 0.000 0.762 71 P CB 0.367 32.031 31.700 -0.060 0.000 0.799 72 K N 2.632 122.943 120.400 -0.149 0.000 2.340 72 K HA 0.622 4.942 4.320 -0.000 0.000 0.244 72 K C -0.742 175.796 176.600 -0.105 0.000 0.973 72 K CA -0.895 55.343 56.287 -0.082 0.000 0.828 72 K CB 2.029 34.545 32.500 0.027 0.000 1.226 72 K HN 0.207 nan 8.250 nan 0.000 0.437 73 Q N 1.490 121.275 119.800 -0.026 0.000 2.263 73 Q HA 0.171 4.511 4.340 -0.000 0.000 0.262 73 Q C -1.678 174.337 176.000 0.025 0.000 0.984 73 Q CA -0.115 55.679 55.803 -0.016 0.000 0.813 73 Q CB 1.011 29.735 28.738 -0.024 0.000 1.299 73 Q HN 0.590 nan 8.270 nan 0.000 0.428 74 D N 3.646 124.073 120.400 0.046 0.000 2.751 74 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 74 D C 0.648 176.988 176.300 0.066 0.000 1.149 74 D CA 1.971 56.004 54.000 0.054 0.000 0.682 74 D CB -1.307 39.512 40.800 0.032 0.000 1.068 74 D HN 1.166 nan 8.370 nan 0.000 0.429 75 G N -0.628 108.236 108.800 0.106 0.000 2.162 75 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 75 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 75 G C 0.253 175.204 174.900 0.084 0.000 0.976 75 G CA 0.524 45.691 45.100 0.111 0.000 0.655 75 G HN 0.554 nan 8.290 nan 0.000 0.533 76 R N 0.118 120.656 120.500 0.063 0.000 2.494 76 R HA 0.693 5.033 4.340 -0.000 0.000 0.305 76 R C 0.398 176.719 176.300 0.035 0.000 0.959 76 R CA -0.178 55.948 56.100 0.044 0.000 0.864 76 R CB 1.735 32.052 30.300 0.029 0.000 1.159 76 R HN 0.484 nan 8.270 nan 0.000 0.446 77 A N 2.987 125.827 122.820 0.034 0.000 2.462 77 A HA 0.346 4.666 4.320 -0.000 0.000 0.243 77 A C 0.054 177.643 177.584 0.009 0.000 1.076 77 A CA 0.278 52.329 52.037 0.022 0.000 0.773 77 A CB 0.330 19.347 19.000 0.027 0.000 1.010 77 A HN 0.737 nan 8.150 nan 0.000 0.493 78 R N -0.540 119.960 120.500 -0.001 0.000 2.810 78 R HA 0.656 4.996 4.340 -0.000 0.000 0.266 78 R C 1.018 177.313 176.300 -0.008 0.000 1.061 78 R CA -0.074 56.023 56.100 -0.004 0.000 0.943 78 R CB 0.837 31.132 30.300 -0.009 0.000 1.237 78 R HN 0.962 nan 8.270 nan 0.000 0.459 79 R N -0.832 119.665 120.500 -0.005 0.000 1.227 79 R HA -0.231 4.109 4.340 -0.000 0.000 0.022 79 R C -0.191 176.102 176.300 -0.011 0.000 0.961 79 R CA 2.029 58.126 56.100 -0.005 0.000 1.953 79 R CB -1.923 28.371 30.300 -0.009 0.000 0.169 79 R HN 0.470 nan 8.270 nan 0.000 0.722 80 V N -0.023 119.884 119.914 -0.012 0.000 2.814 80 V HA 0.025 4.145 4.120 -0.000 0.000 0.307 80 V C -1.488 174.595 176.094 -0.018 0.000 1.089 80 V CA 0.024 62.314 62.300 -0.016 0.000 1.212 80 V CB 0.559 32.376 31.823 -0.009 0.000 0.912 80 V HN 0.357 nan 8.190 nan 0.000 0.497 81 P HA -0.207 nan 4.420 nan 0.000 0.217 81 P C 1.668 178.958 177.300 -0.016 0.000 1.148 81 P CA 1.897 64.978 63.100 -0.032 0.000 0.834 81 P CB -0.033 31.635 31.700 -0.053 0.000 0.783 82 Q N -0.936 118.859 119.800 -0.010 0.000 2.451 82 Q HA 0.081 4.421 4.340 -0.000 0.000 0.206 82 Q C 0.516 176.518 176.000 0.003 0.000 0.947 82 Q CA 0.452 56.254 55.803 -0.001 0.000 0.937 82 Q CB -0.294 28.445 28.738 0.002 0.000 1.025 82 Q HN 0.054 nan 8.270 nan 0.000 0.511 83 A N 1.204 124.025 122.820 0.002 0.000 2.310 83 A HA 0.506 4.826 4.320 -0.000 0.000 0.299 83 A C -0.184 177.404 177.584 0.005 0.000 1.147 83 A CA -0.632 51.408 52.037 0.006 0.000 0.818 83 A CB 1.189 20.193 19.000 0.006 0.000 1.096 83 A HN 0.118 nan 8.150 nan 0.000 0.495 84 V N 4.000 123.919 119.914 0.008 0.000 2.585 84 V HA 0.162 4.282 4.120 -0.000 0.000 0.296 84 V C 0.549 176.648 176.094 0.008 0.000 1.035 84 V CA 0.359 62.664 62.300 0.008 0.000 1.084 84 V CB 0.483 32.312 31.823 0.010 0.000 0.953 84 V HN 1.033 nan 8.190 nan 0.000 0.483 85 K N 1.242 121.646 120.400 0.008 0.000 3.548 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.296 85 K C 0.585 177.189 176.600 0.007 0.000 1.324 85 K CA 1.110 57.402 56.287 0.008 0.000 0.976 85 K CB -1.924 30.581 32.500 0.009 0.000 1.294 85 K HN 1.005 nan 8.250 nan 0.000 0.464 86 G N 1.310 110.112 108.800 0.003 0.000 2.562 86 G HA2 0.398 4.358 3.960 -0.000 0.000 0.275 86 G HA3 0.398 4.358 3.960 -0.000 0.000 0.275 86 G C 0.235 175.133 174.900 -0.005 0.000 1.196 86 G CA -0.272 44.827 45.100 -0.001 0.000 0.908 86 G HN 0.332 nan 8.290 nan 0.000 0.524 87 R N -1.016 119.477 120.500 -0.012 0.000 2.784 87 R HA 0.344 4.684 4.340 -0.000 0.000 0.266 87 R C 0.023 176.303 176.300 -0.034 0.000 1.044 87 R CA -0.210 55.877 56.100 -0.022 0.000 1.151 87 R CB 0.398 30.677 30.300 -0.034 0.000 1.037 87 R HN 0.270 nan 8.270 nan 0.000 0.478 88 S N 0.833 116.510 115.700 -0.037 0.000 2.439 88 S HA 0.295 4.765 4.470 -0.000 0.000 0.282 88 S C 1.243 175.792 174.600 -0.085 0.000 1.170 88 S CA -0.015 58.161 58.200 -0.039 0.000 1.054 88 S CB 0.984 64.174 63.200 -0.018 0.000 0.956 88 S HN 0.712 nan 8.310 nan 0.000 0.490 89 A N 4.903 127.650 122.820 -0.121 0.000 1.859 89 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 89 A C 0.842 178.145 177.584 -0.468 0.000 1.198 89 A CA 1.450 53.316 52.037 -0.283 0.000 0.629 89 A CB -0.478 18.359 19.000 -0.272 0.000 0.830 89 A HN 0.911 nan 8.150 nan 0.000 0.446 90 H N -0.580 118.478 119.070 -0.021 0.000 2.448 90 H HA 0.348 4.904 4.556 -0.000 0.000 0.237 90 H C -2.529 172.782 175.328 -0.030 0.000 1.391 90 H CA -1.714 54.317 56.048 -0.028 0.000 1.477 90 H CB 0.243 29.991 29.762 -0.023 0.000 1.520 90 H HN 0.486 nan 8.280 nan 0.000 0.502 91 P HA 0.326 nan 4.420 nan 0.000 0.279 91 P C -2.752 174.528 177.300 -0.034 0.000 1.276 91 P CA -1.796 61.305 63.100 0.003 0.000 0.801 91 P CB 0.744 32.432 31.700 -0.020 0.000 1.127 92 P HA 0.253 nan 4.420 nan 0.000 0.271 92 P C -0.532 176.625 177.300 -0.237 0.000 1.216 92 P CA 0.266 63.229 63.100 -0.228 0.000 0.771 92 P CB 0.354 31.848 31.700 -0.342 0.000 0.864 93 K N 1.398 121.651 120.400 -0.246 0.000 2.207 93 K HA 0.332 4.652 4.320 -0.000 0.000 0.255 93 K C 1.018 177.497 176.600 -0.202 0.000 0.941 93 K CA -0.574 55.607 56.287 -0.176 0.000 0.825 93 K CB 1.219 33.652 32.500 -0.111 0.000 1.119 93 K HN 0.206 nan 8.250 nan 0.000 0.430 94 T N 1.643 116.116 114.554 -0.135 0.000 2.904 94 T HA -0.080 4.269 4.350 -0.000 0.000 0.267 94 T C 0.868 175.527 174.700 -0.068 0.000 1.059 94 T CA 1.389 63.433 62.100 -0.093 0.000 1.137 94 T CB -0.010 68.829 68.868 -0.048 0.000 0.879 94 T HN 0.539 nan 8.240 nan 0.000 0.467 95 E N 1.231 121.393 120.200 -0.064 0.000 2.333 95 E HA 0.018 4.368 4.350 -0.000 0.000 0.198 95 E C 0.920 177.492 176.600 -0.046 0.000 1.007 95 E CA 0.473 56.845 56.400 -0.047 0.000 0.845 95 E CB -0.076 29.598 29.700 -0.044 0.000 0.766 95 E HN 0.376 nan 8.360 nan 0.000 0.507 96 K N 1.857 122.218 120.400 -0.065 0.000 2.412 96 K HA -0.046 4.274 4.320 -0.000 0.000 0.281 96 K C -0.444 176.135 176.600 -0.035 0.000 1.027 96 K CA -0.173 56.079 56.287 -0.058 0.000 0.989 96 K CB 0.474 32.922 32.500 -0.088 0.000 0.935 96 K HN -0.147 nan 8.250 nan 0.000 0.475 97 D N 4.049 124.436 120.400 -0.022 0.000 2.374 97 D HA 0.061 4.701 4.640 -0.000 0.000 0.240 97 D C 0.278 176.577 176.300 -0.001 0.000 1.229 97 D CA 0.144 54.139 54.000 -0.009 0.000 0.895 97 D CB 0.586 41.381 40.800 -0.008 0.000 1.046 97 D HN 0.501 nan 8.370 nan 0.000 0.498 98 R N 1.387 121.894 120.500 0.011 0.000 2.317 98 R HA 0.068 4.408 4.340 -0.000 0.000 0.208 98 R C 0.657 176.972 176.300 0.026 0.000 0.914 98 R CA -0.156 55.960 56.100 0.028 0.000 1.060 98 R CB 0.332 30.666 30.300 0.056 0.000 1.015 98 R HN 0.381 nan 8.270 nan 0.000 0.498 99 S N -0.363 115.348 115.700 0.017 0.000 2.616 99 S HA 0.455 4.925 4.470 -0.000 0.000 0.277 99 S C -0.167 174.439 174.600 0.010 0.000 1.234 99 S CA -0.798 57.411 58.200 0.014 0.000 1.028 99 S CB 1.394 64.601 63.200 0.012 0.000 0.988 99 S HN 0.056 nan 8.310 nan 0.000 0.522 100 L N 1.803 123.032 121.223 0.009 0.000 2.341 100 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 100 L C -0.795 176.078 176.870 0.005 0.000 1.005 100 L CA -0.884 53.960 54.840 0.006 0.000 0.818 100 L CB 1.795 43.858 42.059 0.007 0.000 1.259 100 L HN 0.638 nan 8.230 nan 0.000 0.418 101 D N 2.311 122.713 120.400 0.003 0.000 2.225 101 D HA 0.660 5.300 4.640 -0.000 0.000 0.249 101 D C -1.022 175.279 176.300 0.001 0.000 1.052 101 D CA 0.023 54.024 54.000 0.002 0.000 0.909 101 D CB 1.882 42.683 40.800 0.001 0.000 1.186 101 D HN 0.068 nan 8.370 nan 0.000 0.431 102 L N 2.347 123.571 121.223 0.001 0.000 2.493 102 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 102 L C -1.355 175.515 176.870 -0.000 0.000 0.954 102 L CA -0.676 54.164 54.840 0.000 0.000 0.844 102 L CB 1.832 43.891 42.059 -0.000 0.000 1.302 102 L HN 0.198 nan 8.230 nan 0.000 0.405 103 N N 2.655 121.354 118.700 -0.001 0.000 2.492 103 N HA 0.096 4.836 4.740 -0.000 0.000 0.262 103 N C 0.471 175.980 175.510 -0.002 0.000 1.202 103 N CA -0.141 52.908 53.050 -0.001 0.000 0.926 103 N CB 0.723 39.209 38.487 -0.002 0.000 1.078 103 N HN 0.552 nan 8.380 nan 0.000 0.454 104 D N 1.898 122.297 120.400 -0.001 0.000 2.123 104 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 104 D C 1.179 177.477 176.300 -0.003 0.000 0.992 104 D CA 1.427 55.426 54.000 -0.001 0.000 0.833 104 D CB 0.209 41.009 40.800 -0.000 0.000 0.954 104 D HN 0.515 nan 8.370 nan 0.000 0.455 105 K N 0.485 120.884 120.400 -0.003 0.000 2.097 105 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 105 K C 2.102 178.698 176.600 -0.006 0.000 1.049 105 K CA 0.793 57.077 56.287 -0.004 0.000 0.933 105 K CB -0.015 32.483 32.500 -0.004 0.000 0.717 105 K HN 0.140 nan 8.250 nan 0.000 0.442 106 E N 0.627 120.824 120.200 -0.005 0.000 2.152 106 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 106 E C 2.126 178.722 176.600 -0.007 0.000 0.983 106 E CA 0.699 57.096 56.400 -0.006 0.000 0.818 106 E CB 0.221 29.918 29.700 -0.004 0.000 0.758 106 E HN 0.129 nan 8.360 nan 0.000 0.467 107 R N 0.156 120.653 120.500 -0.006 0.000 2.093 107 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 107 R C 2.159 178.453 176.300 -0.010 0.000 1.101 107 R CA 1.152 57.248 56.100 -0.007 0.000 0.979 107 R CB 0.063 30.361 30.300 -0.005 0.000 0.877 107 R HN 0.185 nan 8.270 nan 0.000 0.441 108 Q N 0.331 120.125 119.800 -0.010 0.000 2.124 108 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 108 Q C 2.016 178.004 176.000 -0.020 0.000 0.977 108 Q CA 1.251 57.046 55.803 -0.013 0.000 0.850 108 Q CB -0.055 28.678 28.738 -0.009 0.000 0.901 108 Q HN 0.198 nan 8.270 nan 0.000 0.429 109 L N 0.336 121.548 121.223 -0.018 0.000 2.093 109 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 109 L C 2.055 178.908 176.870 -0.028 0.000 1.085 109 L CA 1.913 56.740 54.840 -0.022 0.000 0.755 109 L CB -0.756 41.294 42.059 -0.016 0.000 0.904 109 L HN 0.107 nan 8.230 nan 0.000 0.435 110 A N -1.236 121.570 122.820 -0.022 0.000 1.969 110 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 110 A C 2.214 179.779 177.584 -0.032 0.000 1.169 110 A CA 1.781 53.804 52.037 -0.023 0.000 0.635 110 A CB -0.912 18.079 19.000 -0.015 0.000 0.810 110 A HN 0.303 nan 8.150 nan 0.000 0.445 111 V N -0.085 119.810 119.914 -0.033 0.000 2.307 111 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 111 V C 2.586 178.639 176.094 -0.069 0.000 1.045 111 V CA 2.133 64.409 62.300 -0.040 0.000 1.024 111 V CB -0.821 30.985 31.823 -0.028 0.000 0.651 111 V HN 0.520 nan 8.190 nan 0.000 0.449 112 R N -0.000 120.456 120.500 -0.073 0.000 2.096 112 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 112 R C 2.652 178.875 176.300 -0.127 0.000 1.127 112 R CA 1.591 57.625 56.100 -0.110 0.000 0.968 112 R CB -0.539 29.714 30.300 -0.078 0.000 0.861 112 R HN 0.466 nan 8.270 nan 0.000 0.440 113 S N 0.232 115.884 115.700 -0.082 0.000 2.406 113 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 113 S C 1.944 176.501 174.600 -0.072 0.000 1.020 113 S CA 1.021 59.181 58.200 -0.067 0.000 0.965 113 S CB -0.000 63.177 63.200 -0.039 0.000 0.798 113 S HN 0.432 nan 8.310 nan 0.000 0.488 114 A N 0.717 123.495 122.820 -0.070 0.000 2.016 114 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 114 A C 1.985 179.518 177.584 -0.085 0.000 1.162 114 A CA 0.832 52.835 52.037 -0.056 0.000 0.662 114 A CB -0.520 18.457 19.000 -0.039 0.000 0.812 114 A HN 0.512 nan 8.150 nan 0.000 0.450 115 L N -0.426 120.700 121.223 -0.162 0.000 2.109 115 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 115 L C 2.687 179.273 176.870 -0.473 0.000 1.086 115 L CA 1.824 56.480 54.840 -0.308 0.000 0.760 115 L CB -0.843 40.958 42.059 -0.430 0.000 0.910 115 L HN 0.340 nan 8.230 nan 0.000 0.437 116 A N -0.811 121.802 122.820 -0.346 0.000 1.969 116 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 116 A C 2.333 179.906 177.584 -0.018 0.000 1.169 116 A CA 1.341 53.266 52.037 -0.188 0.000 0.635 116 A CB -0.874 18.060 19.000 -0.109 0.000 0.810 116 A HN 0.441 nan 8.150 nan 0.000 0.445 117 A N -0.856 121.949 122.820 -0.026 0.000 2.172 117 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 117 A C 2.032 179.644 177.584 0.047 0.000 1.154 117 A CA 1.839 53.887 52.037 0.017 0.000 0.701 117 A CB -0.880 18.123 19.000 0.006 0.000 0.789 117 A HN 0.423 nan 8.150 nan 0.000 0.465 118 T N -0.284 114.315 114.554 0.075 0.000 3.023 118 T HA 0.165 4.515 4.350 -0.000 0.000 0.266 118 T C 1.930 176.727 174.700 0.162 0.000 1.093 118 T CA 0.941 63.116 62.100 0.124 0.000 1.129 118 T CB -0.087 68.930 68.868 0.250 0.000 0.899 118 T HN 0.534 nan 8.240 nan 0.000 0.491 119 A N 1.137 124.094 122.820 0.228 0.000 2.208 119 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 119 A C 0.950 178.593 177.584 0.099 0.000 1.161 119 A CA 0.211 52.354 52.037 0.176 0.000 0.782 119 A CB -0.053 19.102 19.000 0.258 0.000 0.816 119 A HN 0.294 nan 8.150 nan 0.000 0.477 120 D N -0.032 120.423 120.400 0.091 0.000 2.412 120 D HA 0.541 5.181 4.640 -0.000 0.000 0.224 120 D C 1.015 177.374 176.300 0.098 0.000 1.093 120 D CA 0.323 54.372 54.000 0.081 0.000 0.850 120 D CB 1.289 42.131 40.800 0.069 0.000 1.046 120 D HN 0.066 nan 8.370 nan 0.000 0.507 121 A N 3.893 126.788 122.820 0.125 0.000 2.070 121 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 121 A C 1.645 179.374 177.584 0.242 0.000 1.159 121 A CA 1.055 53.228 52.037 0.225 0.000 0.656 121 A CB 0.021 19.166 19.000 0.242 0.000 0.800 121 A HN 0.502 nan 8.150 nan 0.000 0.453 122 D N -0.253 120.230 120.400 0.140 0.000 2.162 122 D HA -0.029 4.611 4.640 -0.000 0.000 0.203 122 D C 1.926 178.296 176.300 0.116 0.000 0.967 122 D CA 0.650 54.715 54.000 0.108 0.000 0.840 122 D CB -0.200 40.640 40.800 0.066 0.000 0.972 122 D HN 0.414 nan 8.370 nan 0.000 0.482 123 L N 0.421 121.707 121.223 0.105 0.000 2.093 123 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 123 L C 2.367 179.312 176.870 0.124 0.000 1.085 123 L CA 0.572 55.468 54.840 0.093 0.000 0.755 123 L CB -0.059 42.042 42.059 0.070 0.000 0.904 123 L HN -0.057 nan 8.230 nan 0.000 0.435 124 V N -0.219 119.785 119.914 0.149 0.000 2.490 124 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 124 V C 2.552 178.846 176.094 0.334 0.000 1.061 124 V CA 1.721 64.119 62.300 0.163 0.000 1.064 124 V CB -0.710 31.093 31.823 -0.033 0.000 0.670 124 V HN 0.487 nan 8.190 nan 0.000 0.461 125 A N -0.756 122.292 122.820 0.380 0.000 2.072 125 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 125 A C 1.929 179.615 177.584 0.170 0.000 1.156 125 A CA 1.201 53.440 52.037 0.338 0.000 0.701 125 A CB -0.322 18.790 19.000 0.187 0.000 0.816 125 A HN 0.491 nan 8.150 nan 0.000 0.458 126 D N -0.326 120.153 120.400 0.132 0.000 2.149 126 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 126 D C 2.008 178.346 176.300 0.062 0.000 0.972 126 D CA 0.748 54.794 54.000 0.077 0.000 0.835 126 D CB -0.284 40.554 40.800 0.063 0.000 0.966 126 D HN 0.380 nan 8.370 nan 0.000 0.476 127 R N -0.293 120.259 120.500 0.087 0.000 2.193 127 R HA -0.097 4.242 4.340 -0.000 0.000 0.229 127 R C 1.157 177.426 176.300 -0.053 0.000 1.110 127 R CA 1.357 57.483 56.100 0.044 0.000 0.988 127 R CB 0.141 30.510 30.300 0.115 0.000 0.871 127 R HN 0.330 nan 8.270 nan 0.000 0.458 128 G N -1.248 107.537 108.800 -0.024 0.000 2.421 128 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.188 128 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.188 128 G C -0.505 174.350 174.900 -0.075 0.000 1.001 128 G CA -0.164 44.884 45.100 -0.086 0.000 0.693 128 G HN 0.473 nan 8.290 nan 0.000 0.479 129 H N 1.748 120.878 119.070 0.099 0.000 2.928 129 H HA 0.439 4.995 4.556 -0.000 0.000 0.338 129 H C -0.036 175.463 175.328 0.285 0.000 1.047 129 H CA 0.579 56.708 56.048 0.134 0.000 1.435 129 H CB 0.713 30.495 29.762 0.033 0.000 1.428 129 H HN 0.056 nan 8.280 nan 0.000 0.590 130 E N 4.377 124.781 120.200 0.340 0.000 2.081 130 E HA 0.216 4.566 4.350 -0.000 0.000 0.276 130 E C -0.839 175.979 176.600 0.363 0.000 0.950 130 E CA -0.376 56.181 56.400 0.263 0.000 0.776 130 E CB 0.637 30.406 29.700 0.115 0.000 1.094 130 E HN 0.525 nan 8.360 nan 0.000 0.402 131 F N -1.008 118.958 119.950 0.027 0.000 2.686 131 F HA 0.495 5.022 4.527 -0.000 0.000 0.311 131 F C -0.676 175.128 175.800 0.006 0.000 1.128 131 F CA -1.209 56.797 58.000 0.009 0.000 0.946 131 F CB 1.392 40.386 39.000 -0.011 0.000 1.336 131 F HN -0.077 nan 8.300 nan 0.000 0.457 132 D N 1.280 121.677 120.400 -0.004 0.000 3.018 132 D HA 0.370 5.010 4.640 -0.000 0.000 0.331 132 D C -0.542 175.737 176.300 -0.035 0.000 1.334 132 D CA -0.113 53.827 54.000 -0.099 0.000 0.900 132 D CB 0.528 41.309 40.800 -0.031 0.000 1.059 132 D HN 0.401 nan 8.370 nan 0.000 0.498 133 R N -0.310 120.177 120.500 -0.021 0.000 2.930 133 R HA 0.484 4.824 4.340 -0.000 0.000 0.257 133 R C 0.010 176.350 176.300 0.066 0.000 1.107 133 R CA -0.708 55.455 56.100 0.105 0.000 0.999 133 R CB 1.688 32.150 30.300 0.269 0.000 1.209 133 R HN -0.056 nan 8.270 nan 0.000 0.486 134 D N 0.176 120.635 120.400 0.098 0.000 2.602 134 D HA 0.038 4.678 4.640 -0.000 0.000 0.284 134 D C -0.505 175.863 176.300 0.114 0.000 1.065 134 D CA 0.635 54.683 54.000 0.081 0.000 0.923 134 D CB 0.694 41.521 40.800 0.045 0.000 1.373 134 D HN 0.406 nan 8.370 nan 0.000 0.492 135 E N 1.038 121.303 120.200 0.108 0.000 2.259 135 E HA 0.470 4.820 4.350 -0.000 0.000 0.281 135 E C -0.794 175.856 176.600 0.083 0.000 1.027 135 E CA -0.200 56.252 56.400 0.088 0.000 0.838 135 E CB 2.754 32.510 29.700 0.094 0.000 1.066 135 E HN -0.226 nan 8.360 nan 0.000 0.401 136 V N 4.574 124.516 119.914 0.047 0.000 2.969 136 V HA 0.326 4.445 4.120 -0.000 0.000 0.304 136 V C -2.366 173.721 176.094 -0.012 0.000 1.192 136 V CA -1.851 60.448 62.300 -0.002 0.000 0.962 136 V CB 2.565 34.374 31.823 -0.024 0.000 1.045 136 V HN 0.627 nan 8.190 nan 0.000 0.428 137 P HA 0.171 nan 4.420 nan 0.000 0.272 137 P C -0.572 176.716 177.300 -0.020 0.000 1.230 137 P CA 0.036 63.142 63.100 0.011 0.000 0.788 137 P CB 0.916 32.734 31.700 0.197 0.000 0.949 138 V N 2.586 122.466 119.914 -0.056 0.000 2.387 138 V HA 0.046 4.166 4.120 -0.000 0.000 0.260 138 V C 0.730 176.816 176.094 -0.014 0.000 1.054 138 V CA -0.326 61.924 62.300 -0.085 0.000 0.967 138 V CB 0.499 32.202 31.823 -0.199 0.000 1.036 138 V HN 0.235 nan 8.190 nan 0.000 0.481 139 V N 6.530 126.482 119.914 0.063 0.000 2.461 139 V HA 0.403 4.523 4.120 -0.000 0.000 0.275 139 V C 0.210 176.375 176.094 0.118 0.000 1.047 139 V CA -0.098 62.246 62.300 0.073 0.000 0.955 139 V CB 1.571 33.406 31.823 0.018 0.000 0.988 139 V HN 0.615 nan 8.190 nan 0.000 0.471 140 V N 3.694 123.633 119.914 0.041 0.000 3.001 140 V HA 0.527 4.647 4.120 -0.000 0.000 0.314 140 V C 0.236 176.367 176.094 0.061 0.000 1.099 140 V CA -0.683 61.642 62.300 0.040 0.000 0.989 140 V CB 2.661 34.408 31.823 -0.128 0.000 1.040 140 V HN 0.970 nan 8.190 nan 0.000 0.434 141 S N 0.539 116.297 115.700 0.097 0.000 2.584 141 S HA 0.096 4.566 4.470 -0.000 0.000 0.270 141 S C 0.583 175.268 174.600 0.141 0.000 1.346 141 S CA -0.303 57.957 58.200 0.100 0.000 1.018 141 S CB 0.537 63.792 63.200 0.093 0.000 0.899 141 S HN 0.708 nan 8.310 nan 0.000 0.542 142 D N 0.432 120.902 120.400 0.117 0.000 2.311 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.212 142 D C 0.577 176.964 176.300 0.145 0.000 0.972 142 D CA 0.943 55.021 54.000 0.130 0.000 0.887 142 D CB -0.291 40.562 40.800 0.089 0.000 0.915 142 D HN 0.623 nan 8.370 nan 0.000 0.497 143 D N -0.569 119.914 120.400 0.138 0.000 2.323 143 D HA -0.061 4.579 4.640 -0.000 0.000 0.239 143 D C 1.262 177.651 176.300 0.148 0.000 1.129 143 D CA -0.098 53.970 54.000 0.113 0.000 0.865 143 D CB -0.013 40.836 40.800 0.081 0.000 0.913 143 D HN 0.218 nan 8.370 nan 0.000 0.517 144 F N 1.792 121.769 119.950 0.044 0.000 2.270 144 F HA 0.009 4.536 4.527 -0.000 0.000 0.295 144 F C 2.029 177.844 175.800 0.025 0.000 1.087 144 F CA 0.821 58.849 58.000 0.046 0.000 1.365 144 F CB 0.244 39.290 39.000 0.077 0.000 1.056 144 F HN -0.175 nan 8.300 nan 0.000 0.506 145 E N -0.155 120.086 120.200 0.069 0.000 2.333 145 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 145 E C 0.815 177.358 176.600 -0.094 0.000 1.007 145 E CA 0.987 57.370 56.400 -0.029 0.000 0.845 145 E CB -0.202 29.534 29.700 0.060 0.000 0.766 145 E HN 0.508 nan 8.360 nan 0.000 0.507 146 D N 0.247 120.601 120.400 -0.076 0.000 2.339 146 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 146 D C 0.427 176.660 176.300 -0.112 0.000 1.050 146 D CA 0.207 54.164 54.000 -0.071 0.000 0.856 146 D CB 0.330 41.114 40.800 -0.026 0.000 0.922 146 D HN 0.128 nan 8.370 nan 0.000 0.518 147 L N 0.616 121.718 121.223 -0.203 0.000 2.371 147 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 147 L C 1.410 178.158 176.870 -0.203 0.000 1.124 147 L CA -0.418 54.290 54.840 -0.221 0.000 0.816 147 L CB 1.913 43.761 42.059 -0.351 0.000 1.129 147 L HN -0.225 nan 8.230 nan 0.000 0.448 148 V N 0.221 120.046 119.914 -0.147 0.000 2.854 148 V HA 0.096 4.216 4.120 -0.000 0.000 0.236 148 V C 0.689 176.712 176.094 -0.118 0.000 1.157 148 V CA 0.351 62.579 62.300 -0.121 0.000 1.187 148 V CB 0.078 31.852 31.823 -0.082 0.000 0.949 148 V HN 0.602 nan 8.190 nan 0.000 0.488 149 K N 1.181 121.520 120.400 -0.102 0.000 2.237 149 K HA 0.276 4.596 4.320 -0.000 0.000 0.270 149 K C 1.089 177.627 176.600 -0.103 0.000 1.015 149 K CA 0.132 56.367 56.287 -0.086 0.000 0.949 149 K CB 1.044 33.508 32.500 -0.061 0.000 0.976 149 K HN 0.177 nan 8.250 nan 0.000 0.472 150 T N 1.613 116.114 114.554 -0.087 0.000 2.857 150 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 150 T C 1.548 176.215 174.700 -0.054 0.000 1.048 150 T CA 1.036 63.084 62.100 -0.086 0.000 1.139 150 T CB 0.122 68.950 68.868 -0.066 0.000 0.874 150 T HN 0.420 nan 8.240 nan 0.000 0.455 151 Q N 0.946 120.722 119.800 -0.041 0.000 2.291 151 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 151 Q C 2.027 178.010 176.000 -0.028 0.000 0.976 151 Q CA 0.982 56.768 55.803 -0.028 0.000 0.875 151 Q CB -0.157 28.566 28.738 -0.026 0.000 0.927 151 Q HN 0.667 nan 8.270 nan 0.000 0.450 152 E N 0.039 120.216 120.200 -0.037 0.000 2.072 152 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 152 E C 2.101 178.701 176.600 0.001 0.000 0.982 152 E CA 0.949 57.333 56.400 -0.027 0.000 0.803 152 E CB 0.219 29.888 29.700 -0.052 0.000 0.755 152 E HN 0.100 nan 8.360 nan 0.000 0.453 153 V N 0.833 120.739 119.914 -0.014 0.000 2.548 153 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 153 V C 2.285 178.444 176.094 0.108 0.000 1.055 153 V CA 0.988 63.327 62.300 0.065 0.000 1.065 153 V CB -0.270 31.533 31.823 -0.034 0.000 0.681 153 V HN 0.113 nan 8.190 nan 0.000 0.462 154 V N -0.110 119.834 119.914 0.050 0.000 2.261 154 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 154 V C 2.602 178.667 176.094 -0.047 0.000 1.047 154 V CA 2.424 64.736 62.300 0.020 0.000 1.015 154 V CB -0.735 31.070 31.823 -0.030 0.000 0.642 154 V HN 0.547 nan 8.190 nan 0.000 0.446 155 S N -0.079 115.602 115.700 -0.032 0.000 2.383 155 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 155 S C 1.840 176.446 174.600 0.011 0.000 1.030 155 S CA 1.752 59.934 58.200 -0.029 0.000 1.002 155 S CB -0.379 62.813 63.200 -0.013 0.000 0.829 155 S HN 0.450 nan 8.310 nan 0.000 0.467 156 L N 1.509 122.768 121.223 0.060 0.000 2.109 156 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 156 L C 1.781 178.701 176.870 0.083 0.000 1.086 156 L CA 1.557 56.454 54.840 0.095 0.000 0.760 156 L CB -0.525 41.639 42.059 0.174 0.000 0.910 156 L HN 0.273 nan 8.230 nan 0.000 0.437 157 L N -0.951 120.339 121.223 0.112 0.000 2.217 157 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 157 L C 2.357 179.281 176.870 0.091 0.000 1.107 157 L CA 0.893 55.810 54.840 0.128 0.000 0.783 157 L CB -0.526 41.681 42.059 0.247 0.000 0.919 157 L HN 0.322 nan 8.230 nan 0.000 0.442 158 E N 0.381 120.591 120.200 0.017 0.000 2.152 158 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 158 E C 2.286 178.893 176.600 0.010 0.000 0.983 158 E CA 0.963 57.354 56.400 -0.014 0.000 0.818 158 E CB -0.025 29.604 29.700 -0.119 0.000 0.758 158 E HN 0.484 nan 8.360 nan 0.000 0.467 159 A N 0.804 123.630 122.820 0.009 0.000 1.970 159 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 159 A C 1.950 179.529 177.584 -0.008 0.000 1.170 159 A CA 0.645 52.689 52.037 0.013 0.000 0.645 159 A CB -0.216 18.801 19.000 0.027 0.000 0.816 159 A HN 0.127 nan 8.150 nan 0.000 0.447 160 L N -0.243 120.959 121.223 -0.035 0.000 2.612 160 L HA 0.030 4.370 4.340 -0.000 0.000 0.230 160 L C -0.201 176.633 176.870 -0.059 0.000 1.140 160 L CA 0.123 54.891 54.840 -0.121 0.000 0.896 160 L CB -0.322 41.630 42.059 -0.179 0.000 1.065 160 L HN 0.348 nan 8.230 nan 0.000 0.447 161 D N -0.845 119.561 120.400 0.009 0.000 2.911 161 D HA -0.185 4.455 4.640 -0.000 0.000 0.227 161 D C 0.728 177.087 176.300 0.099 0.000 1.164 161 D CA 0.748 54.779 54.000 0.051 0.000 0.782 161 D CB -1.182 39.639 40.800 0.036 0.000 1.094 161 D HN 0.201 nan 8.370 nan 0.000 0.425 162 V N -0.101 119.871 119.914 0.097 0.000 3.085 162 V HA 0.035 4.155 4.120 -0.000 0.000 0.345 162 V C 1.326 177.502 176.094 0.136 0.000 1.397 162 V CA 0.119 62.482 62.300 0.106 0.000 1.165 162 V CB 0.427 32.251 31.823 0.002 0.000 1.153 162 V HN 0.234 nan 8.190 nan 0.000 0.495 163 H N 0.510 119.619 119.070 0.065 0.000 2.525 163 H HA 0.265 4.821 4.556 -0.000 0.000 0.275 163 H C 2.058 177.430 175.328 0.074 0.000 0.984 163 H CA 1.293 57.384 56.048 0.071 0.000 1.264 163 H CB 0.435 30.234 29.762 0.060 0.000 1.432 163 H HN 0.422 nan 8.280 nan 0.000 0.549 164 A N 0.108 122.963 122.820 0.058 0.000 2.131 164 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 164 A C 1.945 179.523 177.584 -0.011 0.000 1.158 164 A CA 1.824 53.870 52.037 0.015 0.000 0.665 164 A CB -0.395 18.646 19.000 0.068 0.000 0.795 164 A HN 0.545 nan 8.150 nan 0.000 0.460 165 D N -0.355 120.051 120.400 0.010 0.000 2.194 165 D HA -0.007 4.633 4.640 -0.000 0.000 0.204 165 D C 1.573 177.860 176.300 -0.022 0.000 0.964 165 D CA 0.798 54.823 54.000 0.041 0.000 0.846 165 D CB -0.138 40.715 40.800 0.088 0.000 0.962 165 D HN 0.491 nan 8.370 nan 0.000 0.490 166 I N 0.153 120.645 120.570 -0.129 0.000 3.059 166 I HA -0.082 4.087 4.170 -0.000 0.000 0.270 166 I C 1.090 177.105 176.117 -0.170 0.000 1.238 166 I CA 0.482 61.692 61.300 -0.149 0.000 1.478 166 I CB 0.071 37.955 38.000 -0.193 0.000 1.097 166 I HN -0.112 nan 8.210 nan 0.000 0.455 167 D N 0.539 120.818 120.400 -0.202 0.000 2.289 167 D HA -0.069 4.571 4.640 -0.000 0.000 0.207 167 D C 2.137 178.409 176.300 -0.046 0.000 0.966 167 D CA 0.549 54.483 54.000 -0.109 0.000 0.868 167 D CB -0.003 40.747 40.800 -0.083 0.000 0.943 167 D HN 0.238 nan 8.370 nan 0.000 0.514 168 R N 0.675 121.153 120.500 -0.036 0.000 2.075 168 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 168 R C 1.724 178.016 176.300 -0.014 0.000 1.114 168 R CA 1.014 57.105 56.100 -0.014 0.000 0.972 168 R CB 0.070 30.369 30.300 -0.002 0.000 0.869 168 R HN 0.012 nan 8.270 nan 0.000 0.437 169 A N 0.093 122.904 122.820 -0.014 0.000 2.238 169 A HA -0.023 4.297 4.320 -0.000 0.000 0.208 169 A C 0.889 178.468 177.584 -0.007 0.000 1.177 169 A CA 0.405 52.438 52.037 -0.006 0.000 0.804 169 A CB 0.014 19.018 19.000 0.008 0.000 0.823 169 A HN 0.300 nan 8.150 nan 0.000 0.482 170 D N 0.813 121.205 120.400 -0.015 0.000 2.870 170 D HA 0.123 4.763 4.640 -0.000 0.000 0.241 170 D C -0.674 175.623 176.300 -0.005 0.000 1.234 170 D CA 0.305 54.298 54.000 -0.011 0.000 0.844 170 D CB -0.105 40.688 40.800 -0.013 0.000 1.051 170 D HN 0.492 nan 8.370 nan 0.000 0.469 171 E N 0.216 120.416 120.200 0.000 0.000 2.302 171 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 171 E C -0.638 175.975 176.600 0.022 0.000 0.897 171 E CA -0.575 55.831 56.400 0.010 0.000 0.809 171 E CB 1.681 31.387 29.700 0.011 0.000 1.270 171 E HN 0.074 nan 8.360 nan 0.000 0.410 172 T N 0.437 115.012 114.554 0.036 0.000 2.845 172 T HA 0.362 4.712 4.350 -0.000 0.000 0.288 172 T C -0.066 174.707 174.700 0.121 0.000 0.980 172 T CA -0.879 61.269 62.100 0.079 0.000 1.071 172 T CB 1.556 70.469 68.868 0.075 0.000 0.941 172 T HN 0.204 nan 8.240 nan 0.000 0.487 173 K N 3.420 123.893 120.400 0.121 0.000 2.185 173 K HA 0.396 4.716 4.320 -0.000 0.000 0.269 173 K C -0.741 175.910 176.600 0.085 0.000 0.987 173 K CA -0.825 55.512 56.287 0.084 0.000 0.865 173 K CB 0.796 33.322 32.500 0.044 0.000 1.090 173 K HN 0.710 nan 8.250 nan 0.000 0.450 174 I N 5.617 126.199 120.570 0.021 0.000 2.281 174 I HA 0.092 4.262 4.170 -0.000 0.000 0.293 174 I C 0.244 176.309 176.117 -0.087 0.000 1.085 174 I CA -0.410 60.825 61.300 -0.109 0.000 1.257 174 I CB 0.676 38.595 38.000 -0.134 0.000 1.430 174 I HN 0.474 nan 8.210 nan 0.000 0.489 175 K N 4.351 124.697 120.400 -0.090 0.000 2.518 175 K HA 0.215 4.535 4.320 -0.000 0.000 0.276 175 K C 0.304 176.865 176.600 -0.065 0.000 0.974 175 K CA -0.195 56.055 56.287 -0.062 0.000 0.986 175 K CB 0.501 32.968 32.500 -0.055 0.000 0.901 175 K HN 0.668 nan 8.250 nan 0.000 0.497 176 A N 1.705 124.499 122.820 -0.044 0.000 2.316 176 A HA 0.657 4.977 4.320 -0.000 0.000 0.284 176 A C 0.403 177.964 177.584 -0.039 0.000 1.115 176 A CA 0.341 52.355 52.037 -0.039 0.000 0.812 176 A CB 0.449 19.433 19.000 -0.027 0.000 1.064 176 A HN 0.830 nan 8.150 nan 0.000 0.489 177 G N 0.339 109.116 108.800 -0.038 0.000 2.663 177 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 177 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 177 G C 0.132 175.008 174.900 -0.041 0.000 1.288 177 G CA 0.008 45.087 45.100 -0.035 0.000 0.836 177 G HN 0.813 nan 8.290 nan 0.000 0.584 178 Q N 0.048 119.826 119.800 -0.036 0.000 2.561 178 Q HA -0.001 4.338 4.340 -0.000 0.000 0.217 178 Q C 2.529 178.504 176.000 -0.042 0.000 0.980 178 Q CA 1.069 56.849 55.803 -0.037 0.000 0.927 178 Q CB -0.222 28.498 28.738 -0.030 0.000 0.980 178 Q HN 0.976 nan 8.270 nan 0.000 0.525 179 G N 0.431 109.203 108.800 -0.045 0.000 2.462 179 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 179 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 179 G C 1.383 176.253 174.900 -0.050 0.000 1.121 179 G CA 0.969 46.041 45.100 -0.046 0.000 0.758 179 G HN 0.386 nan 8.290 nan 0.000 0.559 180 S N 1.010 116.672 115.700 -0.064 0.000 2.359 180 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 180 S C 2.653 177.220 174.600 -0.055 0.000 1.035 180 S CA 1.743 59.895 58.200 -0.081 0.000 1.018 180 S CB -0.456 62.685 63.200 -0.098 0.000 0.876 180 S HN 0.575 nan 8.310 nan 0.000 0.448 181 A N 1.092 123.886 122.820 -0.043 0.000 2.121 181 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 181 A C 2.051 179.620 177.584 -0.024 0.000 1.154 181 A CA 0.790 52.809 52.037 -0.031 0.000 0.679 181 A CB -0.313 18.671 19.000 -0.027 0.000 0.795 181 A HN 0.667 nan 8.150 nan 0.000 0.458 182 R N -1.671 118.812 120.500 -0.028 0.000 2.432 182 R HA 0.292 4.632 4.340 -0.000 0.000 0.260 182 R C 1.052 177.343 176.300 -0.016 0.000 0.935 182 R CA 0.535 56.621 56.100 -0.024 0.000 1.080 182 R CB 0.296 30.575 30.300 -0.035 0.000 1.155 182 R HN 0.596 nan 8.270 nan 0.000 0.531 183 G N 2.004 110.798 108.800 -0.011 0.000 2.179 183 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 183 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 183 G C 0.420 175.330 174.900 0.017 0.000 0.990 183 G CA -0.445 44.660 45.100 0.008 0.000 0.646 183 G HN 0.295 nan 8.290 nan 0.000 0.517 184 R N 0.351 120.848 120.500 -0.005 0.000 3.311 184 R HA 0.350 4.690 4.340 -0.000 0.000 0.332 184 R C 1.564 177.844 176.300 -0.032 0.000 1.317 184 R CA 0.074 56.173 56.100 -0.001 0.000 1.192 184 R CB 0.408 30.700 30.300 -0.013 0.000 1.454 184 R HN 0.333 nan 8.270 nan 0.000 0.605 185 K N 0.411 120.773 120.400 -0.063 0.000 2.057 185 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 185 K C -0.172 176.240 176.600 -0.312 0.000 1.050 185 K CA 1.300 57.441 56.287 -0.244 0.000 0.935 185 K CB 0.233 32.489 32.500 -0.408 0.000 0.715 185 K HN 0.114 nan 8.250 nan 0.000 0.439 186 Y N -0.235 120.061 120.300 -0.007 0.000 2.568 186 Y HA 0.378 4.928 4.550 -0.000 0.000 0.327 186 Y C -0.188 175.708 175.900 -0.006 0.000 1.163 186 Y CA -1.027 57.070 58.100 -0.006 0.000 1.219 186 Y CB 1.523 39.980 38.460 -0.004 0.000 1.308 186 Y HN 0.013 nan 8.280 nan 0.000 0.503 187 R N 0.358 120.972 120.500 0.190 0.000 2.690 187 R HA 0.698 5.038 4.340 -0.000 0.000 0.269 187 R C -1.954 174.391 176.300 0.076 0.000 1.037 187 R CA -1.130 55.028 56.100 0.097 0.000 0.877 187 R CB 1.726 32.059 30.300 0.054 0.000 1.255 187 R HN 0.818 nan 8.270 nan 0.000 0.467 188 R N 0.823 121.350 120.500 0.044 0.000 2.739 188 R HA 0.637 4.977 4.340 -0.000 0.000 0.271 188 R C -2.825 173.483 176.300 0.014 0.000 1.010 188 R CA -2.110 54.007 56.100 0.027 0.000 0.897 188 R CB 1.561 31.872 30.300 0.019 0.000 1.236 188 R HN 0.468 nan 8.270 nan 0.000 0.466 189 P HA 0.108 nan 4.420 nan 0.000 0.269 189 P C -0.915 176.384 177.300 -0.001 0.000 1.209 189 P CA -0.143 62.950 63.100 -0.013 0.000 0.776 189 P CB 0.805 32.489 31.700 -0.028 0.000 0.876 190 A N 2.058 124.875 122.820 -0.005 0.000 2.362 190 A HA 0.464 4.784 4.320 -0.000 0.000 0.276 190 A C 0.979 178.607 177.584 0.074 0.000 1.153 190 A CA 0.163 52.220 52.037 0.033 0.000 0.813 190 A CB -0.160 18.863 19.000 0.039 0.000 1.081 190 A HN 0.597 nan 8.150 nan 0.000 0.507 191 S N 3.403 119.162 115.700 0.100 0.000 3.997 191 S HA 0.568 5.038 4.470 -0.000 0.000 0.204 191 S C 0.373 175.025 174.600 0.087 0.000 1.001 191 S CA -0.401 57.885 58.200 0.143 0.000 1.662 191 S CB -0.576 62.677 63.200 0.088 0.000 0.765 191 S HN 0.572 nan 8.310 nan 0.000 0.681 192 I N 2.066 122.625 120.570 -0.020 0.000 2.519 192 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 192 I C -0.559 175.422 176.117 -0.227 0.000 1.047 192 I CA -0.570 60.584 61.300 -0.243 0.000 1.381 192 I CB 0.905 38.650 38.000 -0.426 0.000 1.417 192 I HN 0.390 nan 8.210 nan 0.000 0.540 193 L N 6.805 127.811 121.223 -0.362 0.000 2.295 193 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 193 L C -1.261 175.335 176.870 -0.457 0.000 1.035 193 L CA 0.195 54.887 54.840 -0.247 0.000 0.806 193 L CB 0.772 42.697 42.059 -0.223 0.000 1.214 193 L HN 0.251 nan 8.230 nan 0.000 0.426 194 F N 5.202 125.078 119.950 -0.124 0.000 2.347 194 F HA 0.460 4.987 4.527 -0.000 0.000 0.366 194 F C -0.167 175.552 175.800 -0.134 0.000 1.107 194 F CA -0.699 57.234 58.000 -0.110 0.000 1.058 194 F CB 1.491 40.530 39.000 0.065 0.000 1.236 194 F HN 0.096 nan 8.300 nan 0.000 0.456 195 V N 3.371 123.182 119.914 -0.172 0.000 2.350 195 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 195 V C 0.305 176.401 176.094 0.003 0.000 1.028 195 V CA -0.577 61.617 62.300 -0.177 0.000 0.860 195 V CB 0.895 32.399 31.823 -0.533 0.000 0.990 195 V HN 0.865 nan 8.190 nan 0.000 0.453 196 T N 1.279 115.891 114.554 0.096 0.000 2.864 196 T HA 0.461 4.811 4.350 -0.000 0.000 0.276 196 T C 0.867 175.640 174.700 0.122 0.000 1.006 196 T CA 0.126 62.317 62.100 0.152 0.000 0.970 196 T CB 1.857 70.835 68.868 0.183 0.000 1.420 196 T HN 0.403 nan 8.240 nan 0.000 0.601 197 S N -1.335 114.434 115.700 0.116 0.000 2.807 197 S HA 0.122 4.592 4.470 -0.000 0.000 0.247 197 S C 1.156 175.798 174.600 0.071 0.000 1.078 197 S CA 0.098 58.355 58.200 0.095 0.000 0.867 197 S CB -0.266 62.992 63.200 0.097 0.000 0.797 197 S HN 0.673 nan 8.310 nan 0.000 0.515 198 D N 1.042 121.481 120.400 0.065 0.000 2.214 198 D HA 0.185 4.825 4.640 -0.000 0.000 0.217 198 D C 0.246 176.568 176.300 0.038 0.000 0.973 198 D CA 0.883 54.911 54.000 0.046 0.000 0.880 198 D CB 0.195 41.019 40.800 0.040 0.000 1.031 198 D HN 0.436 nan 8.370 nan 0.000 0.468 199 E N -0.136 120.086 120.200 0.038 0.000 2.331 199 E HA 0.356 4.706 4.350 -0.000 0.000 0.275 199 E C -2.675 173.944 176.600 0.032 0.000 0.895 199 E CA -1.977 54.439 56.400 0.026 0.000 0.753 199 E CB 3.130 32.836 29.700 0.010 0.000 1.216 199 E HN -0.190 nan 8.360 nan 0.000 0.434 200 P HA -0.047 nan 4.420 nan 0.000 0.268 200 P C -0.586 176.719 177.300 0.008 0.000 1.204 200 P CA 0.053 63.173 63.100 0.033 0.000 0.768 200 P CB 0.615 32.328 31.700 0.022 0.000 0.842 201 S N 2.267 117.978 115.700 0.018 0.000 2.611 201 S HA -0.006 4.464 4.470 -0.000 0.000 0.317 201 S C 1.482 176.013 174.600 -0.116 0.000 1.208 201 S CA 0.301 58.459 58.200 -0.070 0.000 1.217 201 S CB -0.804 62.355 63.200 -0.068 0.000 1.085 201 S HN 0.577 nan 8.310 nan 0.000 0.529 202 T N 2.927 117.411 114.554 -0.116 0.000 2.995 202 T HA 0.019 4.369 4.350 -0.000 0.000 0.269 202 T C 1.824 176.438 174.700 -0.144 0.000 1.091 202 T CA 0.770 62.806 62.100 -0.105 0.000 1.128 202 T CB -0.282 68.536 68.868 -0.082 0.000 0.891 202 T HN 0.645 nan 8.240 nan 0.000 0.492 203 A N 1.208 123.903 122.820 -0.209 0.000 1.970 203 A HA 0.599 4.919 4.320 -0.000 0.000 0.216 203 A C 2.570 179.986 177.584 -0.280 0.000 1.170 203 A CA 1.168 53.059 52.037 -0.244 0.000 0.645 203 A CB -0.845 17.961 19.000 -0.324 0.000 0.816 203 A HN 0.698 nan 8.150 nan 0.000 0.447 204 A N 0.306 122.905 122.820 -0.369 0.000 2.115 204 A HA 0.107 4.427 4.320 -0.000 0.000 0.211 204 A C 2.049 179.444 177.584 -0.316 0.000 1.169 204 A CA 0.721 52.444 52.037 -0.522 0.000 0.787 204 A CB -0.341 17.941 19.000 -1.197 0.000 0.858 204 A HN 0.622 nan 8.150 nan 0.000 0.474 205 R N 0.192 120.582 120.500 -0.184 0.000 2.117 205 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 205 R C 1.402 177.675 176.300 -0.045 0.000 1.143 205 R CA 2.047 58.102 56.100 -0.076 0.000 0.968 205 R CB -0.694 29.576 30.300 -0.050 0.000 0.863 205 R HN 0.368 nan 8.270 nan 0.000 0.444 206 N N 0.221 118.885 118.700 -0.060 0.000 2.515 206 N HA 0.077 4.817 4.740 -0.000 0.000 0.185 206 N C -0.161 175.338 175.510 -0.017 0.000 1.109 206 N CA 0.069 53.098 53.050 -0.036 0.000 0.903 206 N CB 0.076 38.538 38.487 -0.040 0.000 0.969 206 N HN 0.164 nan 8.380 nan 0.000 0.450 207 L N 1.065 122.280 121.223 -0.013 0.000 2.490 207 L HA 0.121 4.461 4.340 -0.000 0.000 0.274 207 L C 0.557 177.453 176.870 0.044 0.000 1.201 207 L CA -0.725 54.133 54.840 0.030 0.000 0.869 207 L CB 0.362 42.462 42.059 0.067 0.000 1.123 207 L HN 0.093 nan 8.230 nan 0.000 0.484 208 A N 3.198 126.038 122.820 0.034 0.000 2.553 208 A HA 0.336 4.656 4.320 -0.000 0.000 0.258 208 A C 1.357 178.963 177.584 0.037 0.000 1.069 208 A CA 0.611 52.661 52.037 0.021 0.000 0.767 208 A CB -0.600 18.402 19.000 0.004 0.000 0.997 208 A HN 1.173 nan 8.150 nan 0.000 0.512 209 G N 1.240 110.062 108.800 0.036 0.000 2.184 209 G HA2 0.078 4.038 3.960 -0.000 0.000 0.264 209 G HA3 0.078 4.038 3.960 -0.000 0.000 0.264 209 G C 0.651 175.596 174.900 0.075 0.000 0.975 209 G CA 0.672 45.800 45.100 0.046 0.000 0.642 209 G HN 2.230 nan 8.290 nan 0.000 0.536 210 A N -0.190 122.694 122.820 0.105 0.000 2.371 210 A HA 0.587 4.907 4.320 -0.000 0.000 0.257 210 A C 0.038 177.705 177.584 0.138 0.000 1.089 210 A CA 0.291 52.434 52.037 0.177 0.000 0.794 210 A CB 0.500 19.671 19.000 0.284 0.000 1.029 210 A HN 0.280 nan 8.150 nan 0.000 0.488 211 D N 0.172 120.671 120.400 0.165 0.000 2.738 211 D HA 0.476 5.116 4.640 -0.000 0.000 0.237 211 D C -0.955 175.442 176.300 0.162 0.000 1.123 211 D CA -0.036 54.030 54.000 0.111 0.000 0.856 211 D CB 2.177 43.011 40.800 0.055 0.000 1.552 211 D HN 0.487 nan 8.370 nan 0.000 0.480 212 V N -1.147 118.834 119.914 0.111 0.000 2.555 212 V HA 0.998 5.118 4.120 -0.000 0.000 0.302 212 V C -0.393 175.738 176.094 0.062 0.000 1.038 212 V CA -0.505 61.866 62.300 0.119 0.000 0.887 212 V CB 1.219 33.092 31.823 0.082 0.000 0.991 212 V HN 0.706 nan 8.190 nan 0.000 0.434 213 A N 2.900 125.750 122.820 0.051 0.000 2.552 213 A HA 0.960 5.280 4.320 -0.000 0.000 0.288 213 A C -0.331 177.269 177.584 0.027 0.000 1.193 213 A CA -0.693 51.355 52.037 0.019 0.000 0.713 213 A CB 1.915 20.905 19.000 -0.016 0.000 1.305 213 A HN 0.924 nan 8.150 nan 0.000 0.424 214 T N 0.193 114.762 114.554 0.025 0.000 2.886 214 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 214 T C 1.200 175.929 174.700 0.049 0.000 1.012 214 T CA 0.324 62.450 62.100 0.043 0.000 0.982 214 T CB 1.566 70.460 68.868 0.043 0.000 1.018 214 T HN 1.444 nan 8.240 nan 0.000 0.451 215 A N 2.381 125.249 122.820 0.079 0.000 1.971 215 A HA -0.152 4.168 4.320 -0.000 0.000 0.222 215 A C 2.317 179.951 177.584 0.083 0.000 1.182 215 A CA 2.695 54.799 52.037 0.112 0.000 0.649 215 A CB -0.890 18.198 19.000 0.148 0.000 0.818 215 A HN 0.907 nan 8.150 nan 0.000 0.458 216 S N -0.155 115.582 115.700 0.061 0.000 2.461 216 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 216 S C 1.269 175.889 174.600 0.035 0.000 1.005 216 S CA 1.057 59.284 58.200 0.046 0.000 0.942 216 S CB -0.231 62.993 63.200 0.039 0.000 0.776 216 S HN 0.879 nan 8.310 nan 0.000 0.514 217 E N 0.331 120.551 120.200 0.032 0.000 2.676 217 E HA 0.356 4.706 4.350 -0.000 0.000 0.222 217 E C -0.085 176.525 176.600 0.017 0.000 0.968 217 E CA -0.417 55.996 56.400 0.022 0.000 1.090 217 E CB 0.352 30.063 29.700 0.019 0.000 1.066 217 E HN 0.219 nan 8.360 nan 0.000 0.496 218 V N 3.116 123.041 119.914 0.019 0.000 2.540 218 V HA 0.050 4.170 4.120 -0.000 0.000 0.297 218 V C -0.479 175.616 176.094 0.002 0.000 1.024 218 V CA 0.108 62.410 62.300 0.004 0.000 1.105 218 V CB -0.209 31.612 31.823 -0.005 0.000 0.938 218 V HN 0.538 nan 8.190 nan 0.000 0.482 219 N N 3.644 122.341 118.700 -0.005 0.000 2.671 219 N HA 0.422 5.162 4.740 -0.000 0.000 0.303 219 N C 0.709 176.212 175.510 -0.012 0.000 1.277 219 N CA -0.098 52.948 53.050 -0.006 0.000 0.933 219 N CB 0.551 39.037 38.487 -0.002 0.000 1.190 219 N HN 0.413 nan 8.380 nan 0.000 0.600 220 T N -0.802 113.745 114.554 -0.011 0.000 2.788 220 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 220 T C 1.122 175.816 174.700 -0.009 0.000 1.044 220 T CA 1.323 63.416 62.100 -0.013 0.000 1.139 220 T CB -0.337 68.524 68.868 -0.011 0.000 0.867 220 T HN 0.522 nan 8.240 nan 0.000 0.454 221 E N 0.771 120.968 120.200 -0.006 0.000 2.150 221 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 221 E C 1.872 178.469 176.600 -0.004 0.000 0.985 221 E CA 0.917 57.315 56.400 -0.002 0.000 0.814 221 E CB -0.045 29.656 29.700 0.001 0.000 0.752 221 E HN 0.484 nan 8.360 nan 0.000 0.466 222 D N 0.524 120.918 120.400 -0.011 0.000 2.097 222 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 222 D C 1.897 178.176 176.300 -0.034 0.000 0.984 222 D CA 0.700 54.687 54.000 -0.021 0.000 0.826 222 D CB -0.052 40.730 40.800 -0.031 0.000 0.973 222 D HN 0.088 nan 8.370 nan 0.000 0.460 223 L N 0.235 121.438 121.223 -0.034 0.000 2.156 223 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 223 L C 0.969 177.829 176.870 -0.016 0.000 1.095 223 L CA 0.681 55.500 54.840 -0.035 0.000 0.770 223 L CB -0.712 41.330 42.059 -0.029 0.000 0.914 223 L HN -0.090 nan 8.230 nan 0.000 0.439 224 A N 0.051 122.868 122.820 -0.005 0.000 3.127 224 A HA 0.523 4.843 4.320 -0.000 0.000 0.319 224 A C -2.493 175.098 177.584 0.011 0.000 1.104 224 A CA -0.931 51.111 52.037 0.009 0.000 0.802 224 A CB 0.027 19.029 19.000 0.004 0.000 1.193 224 A HN -0.091 nan 8.150 nan 0.000 0.479 225 P HA 0.223 nan 4.420 nan 0.000 0.263 225 P C 1.091 178.397 177.300 0.009 0.000 1.195 225 P CA 1.941 65.049 63.100 0.014 0.000 0.762 225 P CB 0.836 32.548 31.700 0.020 0.000 0.799 226 G N 3.104 111.907 108.800 0.005 0.000 2.162 226 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.260 226 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.260 226 G C 0.840 175.742 174.900 0.003 0.000 0.976 226 G CA 0.375 45.477 45.100 0.003 0.000 0.655 226 G HN 1.020 nan 8.290 nan 0.000 0.533 227 G N -1.505 107.298 108.800 0.004 0.000 2.176 227 G HA2 0.191 4.150 3.960 -0.000 0.000 0.253 227 G HA3 0.191 4.150 3.960 -0.000 0.000 0.253 227 G C 0.691 175.594 174.900 0.006 0.000 0.979 227 G CA 1.185 46.287 45.100 0.004 0.000 0.641 227 G HN 2.315 nan 8.290 nan 0.000 0.530 228 A N 1.201 124.026 122.820 0.009 0.000 2.343 228 A HA 0.718 5.038 4.320 -0.000 0.000 0.305 228 A C -1.634 175.964 177.584 0.025 0.000 1.308 228 A CA -1.029 51.017 52.037 0.014 0.000 0.949 228 A CB 0.559 19.565 19.000 0.010 0.000 1.148 228 A HN 0.195 nan 8.150 nan 0.000 0.545 229 P HA 0.416 nan 4.420 nan 0.000 0.274 229 P C 0.634 177.960 177.300 0.044 0.000 1.237 229 P CA 0.949 64.064 63.100 0.025 0.000 0.793 229 P CB 0.761 32.471 31.700 0.016 0.000 0.977 230 G N 0.313 109.135 108.800 0.035 0.000 2.520 230 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 230 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 230 G C -0.212 174.707 174.900 0.032 0.000 1.140 230 G CA -0.647 44.477 45.100 0.038 0.000 1.012 230 G HN 0.669 nan 8.290 nan 0.000 0.511 231 R N 0.039 120.524 120.500 -0.024 0.000 2.357 231 R HA 0.535 4.875 4.340 -0.000 0.000 0.296 231 R C 0.579 176.632 176.300 -0.413 0.000 1.052 231 R CA -1.002 55.016 56.100 -0.138 0.000 0.988 231 R CB 0.462 30.720 30.300 -0.070 0.000 1.025 231 R HN 0.401 nan 8.270 nan 0.000 0.469 232 L N 4.386 125.049 121.223 -0.934 0.000 2.530 232 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 232 L C -0.955 175.582 176.870 -0.555 0.000 1.141 232 L CA 1.175 55.530 54.840 -0.808 0.000 0.905 232 L CB 0.524 41.973 42.059 -1.017 0.000 1.202 232 L HN 0.652 nan 8.230 nan 0.000 0.473 233 T N 3.834 118.145 114.554 -0.404 0.000 2.930 233 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 233 T C -0.945 173.541 174.700 -0.355 0.000 1.052 233 T CA -0.542 61.321 62.100 -0.395 0.000 1.017 233 T CB 2.087 70.786 68.868 -0.282 0.000 1.137 233 T HN 0.476 nan 8.240 nan 0.000 0.511 234 V N 2.173 121.796 119.914 -0.485 0.000 2.569 234 V HA 0.733 4.853 4.120 -0.000 0.000 0.301 234 V C -1.895 174.009 176.094 -0.317 0.000 1.044 234 V CA -0.769 61.316 62.300 -0.357 0.000 0.874 234 V CB 0.538 32.051 31.823 -0.517 0.000 1.002 234 V HN 0.754 nan 8.190 nan 0.000 0.424 235 F N 3.199 123.050 119.950 -0.165 0.000 2.440 235 F HA 0.685 5.212 4.527 0.000 0.000 0.328 235 F C 0.913 176.655 175.800 -0.097 0.000 1.070 235 F CA -0.336 57.615 58.000 -0.082 0.000 1.011 235 F CB 2.155 41.138 39.000 -0.028 0.000 1.226 235 F HN 0.481 nan 8.300 nan 0.000 0.491 236 T N 0.443 115.105 114.554 0.180 0.000 2.928 236 T HA 0.133 4.483 4.350 -0.000 0.000 0.284 236 T C 1.111 175.891 174.700 0.133 0.000 1.008 236 T CA -0.334 61.840 62.100 0.123 0.000 1.057 236 T CB 1.228 70.198 68.868 0.170 0.000 1.018 236 T HN 0.782 nan 8.240 nan 0.000 0.493 237 E N 2.039 122.293 120.200 0.090 0.000 2.108 237 E HA -0.170 4.180 4.350 -0.000 0.000 0.203 237 E C 1.882 178.516 176.600 0.057 0.000 1.022 237 E CA 2.445 58.878 56.400 0.055 0.000 0.823 237 E CB -0.334 29.392 29.700 0.043 0.000 0.744 237 E HN 0.503 nan 8.360 nan 0.000 0.456 238 S N -0.425 115.322 115.700 0.079 0.000 2.428 238 S HA 0.051 4.521 4.470 -0.000 0.000 0.230 238 S C 1.845 176.508 174.600 0.104 0.000 1.014 238 S CA 0.592 58.837 58.200 0.076 0.000 0.957 238 S CB -0.127 63.117 63.200 0.074 0.000 0.784 238 S HN 0.536 nan 8.310 nan 0.000 0.499 239 A N 1.687 124.601 122.820 0.156 0.000 1.873 239 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 239 A C 2.004 179.753 177.584 0.275 0.000 1.186 239 A CA 0.844 53.026 52.037 0.240 0.000 0.616 239 A CB -0.697 18.489 19.000 0.309 0.000 0.823 239 A HN 0.438 nan 8.150 nan 0.000 0.442 240 L N -0.593 120.734 121.223 0.173 0.000 2.131 240 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 240 L C 2.542 179.382 176.870 -0.049 0.000 1.092 240 L CA 2.072 56.849 54.840 -0.105 0.000 0.759 240 L CB -0.858 41.069 42.059 -0.221 0.000 0.903 240 L HN 0.437 nan 8.230 nan 0.000 0.435 241 A N -0.806 122.021 122.820 0.012 0.000 1.903 241 A HA -0.176 4.144 4.320 -0.000 0.000 0.213 241 A C 2.187 179.800 177.584 0.047 0.000 1.185 241 A CA 0.970 53.017 52.037 0.016 0.000 0.628 241 A CB -0.356 18.652 19.000 0.014 0.000 0.830 241 A HN 0.477 nan 8.150 nan 0.000 0.446 242 E N -0.337 119.907 120.200 0.074 0.000 2.150 242 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 242 E C 1.387 178.041 176.600 0.090 0.000 0.985 242 E CA 0.912 57.359 56.400 0.077 0.000 0.814 242 E CB -0.013 29.738 29.700 0.085 0.000 0.752 242 E HN 0.246 nan 8.360 nan 0.000 0.466 243 V N 0.466 120.457 119.914 0.129 0.000 3.444 243 V HA -0.050 4.070 4.120 -0.000 0.000 0.271 243 V C 1.699 177.848 176.094 0.092 0.000 1.188 243 V CA 1.086 63.471 62.300 0.142 0.000 1.168 243 V CB -0.170 31.821 31.823 0.281 0.000 0.810 243 V HN 0.402 nan 8.190 nan 0.000 0.500 244 A N -0.473 122.395 122.820 0.080 0.000 1.930 244 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 244 A C 1.882 179.488 177.584 0.036 0.000 1.176 244 A CA 0.974 53.049 52.037 0.064 0.000 0.632 244 A CB -0.191 18.842 19.000 0.055 0.000 0.819 244 A HN 0.597 nan 8.150 nan 0.000 0.445 245 E N -0.009 120.210 120.200 0.033 0.000 2.403 245 E HA 0.046 4.396 4.350 -0.000 0.000 0.187 245 E C 0.230 176.840 176.600 0.017 0.000 1.073 245 E CA -0.366 56.047 56.400 0.022 0.000 0.888 245 E CB 0.224 29.938 29.700 0.022 0.000 1.035 245 E HN 0.321 nan 8.360 nan 0.000 0.471 246 R N 0.000 120.509 120.500 0.015 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 30.305 30.300 0.008 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535