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 1kd1_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.049 0.000 1.302 2 Q N 1.035 120.794 119.800 -0.067 0.000 2.235 2 Q HA 0.817 5.157 4.340 -0.000 0.000 0.256 2 Q C -1.020 174.923 176.000 -0.096 0.000 0.951 2 Q CA -0.613 55.145 55.803 -0.074 0.000 0.890 2 Q CB 1.692 30.398 28.738 -0.054 0.000 1.279 2 Q HN 0.612 nan 8.270 nan 0.000 0.444 3 A N 1.399 124.155 122.820 -0.106 0.000 2.310 3 A HA 0.537 4.857 4.320 -0.000 0.000 0.304 3 A C -0.661 176.881 177.584 -0.070 0.000 1.231 3 A CA -0.814 51.154 52.037 -0.115 0.000 0.799 3 A CB 0.651 19.541 19.000 -0.184 0.000 1.162 3 A HN 0.641 nan 8.150 nan 0.000 0.486 4 T N 4.259 118.796 114.554 -0.028 0.000 2.775 4 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 4 T C 0.471 175.156 174.700 -0.025 0.000 0.909 4 T CA 0.485 62.553 62.100 -0.052 0.000 1.081 4 T CB -0.832 68.014 68.868 -0.036 0.000 0.891 4 T HN 0.457 nan 8.240 nan 0.000 0.544 5 I N 3.806 124.324 120.570 -0.086 0.000 2.556 5 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 5 I C -0.203 175.836 176.117 -0.130 0.000 1.114 5 I CA -0.273 61.015 61.300 -0.021 0.000 1.418 5 I CB 0.282 38.263 38.000 -0.032 0.000 1.394 5 I HN 0.491 nan 8.210 nan 0.000 0.552 6 Y N 4.023 124.316 120.300 -0.012 0.000 2.446 6 Y HA 0.279 4.829 4.550 -0.000 0.000 0.338 6 Y C 0.334 176.245 175.900 0.018 0.000 1.055 6 Y CA -1.083 57.017 58.100 0.000 0.000 1.101 6 Y CB 1.124 39.582 38.460 -0.004 0.000 1.221 6 Y HN 0.558 nan 8.280 nan 0.000 0.460 7 D N 1.127 121.621 120.400 0.158 0.000 2.387 7 D HA 0.123 4.763 4.640 -0.000 0.000 0.255 7 D C 0.487 176.873 176.300 0.143 0.000 1.081 7 D CA -0.479 53.591 54.000 0.117 0.000 0.994 7 D CB 1.178 42.018 40.800 0.065 0.000 1.127 7 D HN 0.603 nan 8.370 nan 0.000 0.513 8 L N -0.105 121.192 121.223 0.123 0.000 2.721 8 L HA -0.065 4.275 4.340 -0.000 0.000 0.241 8 L C 0.633 177.566 176.870 0.105 0.000 1.168 8 L CA 0.679 55.597 54.840 0.129 0.000 0.866 8 L CB -0.479 41.649 42.059 0.115 0.000 0.996 8 L HN 0.305 nan 8.230 nan 0.000 0.451 9 D N -0.319 120.142 120.400 0.101 0.000 2.449 9 D HA 0.126 4.766 4.640 -0.000 0.000 0.210 9 D C 1.592 177.954 176.300 0.104 0.000 1.094 9 D CA 0.980 55.031 54.000 0.084 0.000 0.846 9 D CB 1.206 42.045 40.800 0.065 0.000 1.003 9 D HN 0.302 nan 8.370 nan 0.000 0.504 10 G N 1.352 110.244 108.800 0.154 0.000 2.159 10 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.227 10 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.227 10 G C 0.058 175.159 174.900 0.334 0.000 0.986 10 G CA -0.468 44.761 45.100 0.214 0.000 0.651 10 G HN 0.139 nan 8.290 nan 0.000 0.523 11 N N 1.628 120.451 118.700 0.205 0.000 2.456 11 N HA 0.491 5.231 4.740 -0.000 0.000 0.288 11 N C 0.742 176.200 175.510 -0.086 0.000 1.059 11 N CA 0.466 53.569 53.050 0.088 0.000 0.946 11 N CB 1.328 39.838 38.487 0.039 0.000 1.150 11 N HN 0.525 nan 8.380 nan 0.000 0.479 12 T N -1.544 112.849 114.554 -0.268 0.000 2.946 12 T HA -0.029 4.321 4.350 -0.000 0.000 0.312 12 T C 0.147 174.694 174.700 -0.255 0.000 1.066 12 T CA -0.103 61.704 62.100 -0.488 0.000 1.138 12 T CB 0.716 69.370 68.868 -0.357 0.000 1.014 12 T HN 0.498 nan 8.240 nan 0.000 0.544 13 D N 1.594 121.846 120.400 -0.247 0.000 3.118 13 D HA 0.374 5.014 4.640 -0.000 0.000 0.286 13 D C 0.675 176.910 176.300 -0.107 0.000 1.255 13 D CA 0.428 54.353 54.000 -0.126 0.000 0.748 13 D CB -0.043 40.713 40.800 -0.074 0.000 1.332 13 D HN 1.234 nan 8.370 nan 0.000 0.575 14 G N 1.870 110.602 108.800 -0.112 0.000 2.615 14 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 14 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 14 G C -0.786 174.055 174.900 -0.100 0.000 1.339 14 G CA -0.006 45.043 45.100 -0.086 0.000 0.884 14 G HN 0.596 nan 8.290 nan 0.000 0.559 15 E N -2.604 117.552 120.200 -0.074 0.000 2.401 15 E HA 0.550 4.900 4.350 -0.000 0.000 0.283 15 E C -1.095 175.468 176.600 -0.061 0.000 1.053 15 E CA -1.076 55.280 56.400 -0.073 0.000 0.842 15 E CB 1.324 30.978 29.700 -0.076 0.000 1.222 15 E HN 1.087 nan 8.360 nan 0.000 0.429 16 V N 0.730 120.604 119.914 -0.068 0.000 3.103 16 V HA 0.372 4.492 4.120 -0.000 0.000 0.318 16 V C -0.461 175.582 176.094 -0.086 0.000 1.114 16 V CA -1.013 61.247 62.300 -0.067 0.000 1.020 16 V CB 1.822 33.605 31.823 -0.066 0.000 1.085 16 V HN 0.720 nan 8.190 nan 0.000 0.446 17 D N 2.054 122.407 120.400 -0.078 0.000 2.348 17 D HA 0.241 4.881 4.640 -0.000 0.000 0.253 17 D C -0.226 175.998 176.300 -0.128 0.000 1.161 17 D CA -0.213 53.736 54.000 -0.085 0.000 0.876 17 D CB 1.679 42.445 40.800 -0.056 0.000 1.160 17 D HN 0.294 nan 8.370 nan 0.000 0.459 18 L N 5.955 127.076 121.223 -0.170 0.000 2.530 18 L HA 0.147 4.487 4.340 -0.000 0.000 0.273 18 L C -1.950 174.822 176.870 -0.163 0.000 1.141 18 L CA -1.004 53.664 54.840 -0.288 0.000 0.905 18 L CB 0.016 41.885 42.059 -0.317 0.000 1.202 18 L HN 0.181 nan 8.230 nan 0.000 0.473 19 P HA -0.022 nan 4.420 nan 0.000 0.269 19 P C -0.084 177.289 177.300 0.122 0.000 1.211 19 P CA -0.131 62.991 63.100 0.035 0.000 0.781 19 P CB 0.688 32.444 31.700 0.095 0.000 0.877 20 D N 0.665 121.115 120.400 0.083 0.000 2.133 20 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 20 D C 1.811 178.166 176.300 0.092 0.000 0.997 20 D CA 1.688 55.732 54.000 0.073 0.000 0.840 20 D CB -0.831 39.992 40.800 0.038 0.000 0.947 20 D HN 0.293 nan 8.370 nan 0.000 0.452 21 V N -1.079 118.888 119.914 0.088 0.000 2.453 21 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 21 V C 1.981 178.043 176.094 -0.052 0.000 1.068 21 V CA 1.359 63.653 62.300 -0.011 0.000 1.070 21 V CB -1.334 30.433 31.823 -0.093 0.000 0.664 21 V HN -0.025 nan 8.190 nan 0.000 0.461 22 F N 1.115 121.030 119.950 -0.059 0.000 2.722 22 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 22 F C 2.188 177.963 175.800 -0.041 0.000 1.175 22 F CA 1.124 59.087 58.000 -0.063 0.000 1.462 22 F CB -0.574 38.363 39.000 -0.104 0.000 1.111 22 F HN 0.297 nan 8.300 nan 0.000 0.592 23 E N -1.246 119.018 120.200 0.106 0.000 2.498 23 E HA 0.060 4.410 4.350 -0.000 0.000 0.203 23 E C 0.451 177.064 176.600 0.023 0.000 1.013 23 E CA -0.029 56.406 56.400 0.059 0.000 0.927 23 E CB 0.313 30.043 29.700 0.048 0.000 1.012 23 E HN 0.051 nan 8.360 nan 0.000 0.482 24 T N 4.468 119.022 114.554 -0.000 0.000 2.908 24 T HA 0.034 4.384 4.350 -0.000 0.000 0.301 24 T C -2.275 172.419 174.700 -0.011 0.000 1.019 24 T CA -0.863 61.227 62.100 -0.016 0.000 1.152 24 T CB 0.464 69.306 68.868 -0.044 0.000 0.966 24 T HN 0.049 nan 8.240 nan 0.000 0.540 25 P HA 0.059 nan 4.420 nan 0.000 0.263 25 P C -0.253 177.044 177.300 -0.005 0.000 1.195 25 P CA -0.229 62.870 63.100 -0.001 0.000 0.762 25 P CB 0.262 31.962 31.700 -0.000 0.000 0.799 26 V N 5.419 125.333 119.914 -0.001 0.000 2.493 26 V HA -0.026 4.094 4.120 -0.000 0.000 0.292 26 V C 1.269 177.362 176.094 -0.001 0.000 1.016 26 V CA 0.660 62.959 62.300 -0.002 0.000 1.097 26 V CB -0.566 31.261 31.823 0.006 0.000 0.947 26 V HN 0.498 nan 8.190 nan 0.000 0.479 27 R N 3.733 124.230 120.500 -0.005 0.000 2.402 27 R HA 0.275 4.615 4.340 -0.000 0.000 0.290 27 R C 1.297 177.596 176.300 -0.002 0.000 1.321 27 R CA 0.375 56.473 56.100 -0.004 0.000 1.283 27 R CB 0.676 30.973 30.300 -0.006 0.000 1.111 27 R HN 0.825 nan 8.270 nan 0.000 0.578 28 S N 1.444 117.144 115.700 0.001 0.000 2.419 28 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 28 S C 1.328 175.929 174.600 0.001 0.000 1.016 28 S CA 1.301 59.502 58.200 0.003 0.000 0.974 28 S CB -0.224 62.980 63.200 0.006 0.000 0.786 28 S HN 0.718 nan 8.310 nan 0.000 0.492 29 D N 2.435 122.835 120.400 0.000 0.000 2.097 29 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 29 D C 2.094 178.394 176.300 -0.001 0.000 0.984 29 D CA 1.050 55.050 54.000 0.000 0.000 0.826 29 D CB -0.658 40.142 40.800 -0.000 0.000 0.973 29 D HN 0.493 nan 8.370 nan 0.000 0.460 30 L N 0.227 121.449 121.223 -0.003 0.000 2.141 30 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 30 L C 2.864 179.731 176.870 -0.005 0.000 1.094 30 L CA 0.541 55.378 54.840 -0.004 0.000 0.763 30 L CB -0.329 41.726 42.059 -0.006 0.000 0.908 30 L HN -0.014 nan 8.230 nan 0.000 0.437 31 I N 0.043 120.610 120.570 -0.005 0.000 2.179 31 I HA -0.196 3.973 4.170 -0.000 0.000 0.242 31 I C 2.694 178.810 176.117 -0.002 0.000 1.088 31 I CA 1.475 62.772 61.300 -0.005 0.000 1.357 31 I CB -0.938 37.059 38.000 -0.004 0.000 1.051 31 I HN 0.261 nan 8.210 nan 0.000 0.409 32 G N 0.879 109.679 108.800 -0.000 0.000 2.440 32 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 32 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 32 G C 1.718 176.619 174.900 0.001 0.000 1.154 32 G CA 1.002 46.102 45.100 0.001 0.000 0.767 32 G HN 0.329 nan 8.290 nan 0.000 0.552 33 K N 0.531 120.931 120.400 0.000 0.000 2.097 33 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 33 K C 2.754 179.354 176.600 0.000 0.000 1.050 33 K CA 1.172 57.460 56.287 0.000 0.000 0.938 33 K CB -0.271 32.229 32.500 -0.001 0.000 0.718 33 K HN 0.223 nan 8.250 nan 0.000 0.442 34 A N 0.480 123.300 122.820 -0.001 0.000 1.930 34 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 34 A C 2.145 179.730 177.584 0.001 0.000 1.175 34 A CA 1.303 53.340 52.037 -0.001 0.000 0.627 34 A CB -0.365 18.633 19.000 -0.004 0.000 0.815 34 A HN 0.165 nan 8.150 nan 0.000 0.443 35 V N -0.395 119.519 119.914 0.001 0.000 2.453 35 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 35 V C 2.556 178.652 176.094 0.004 0.000 1.048 35 V CA 2.001 64.303 62.300 0.003 0.000 1.049 35 V CB -0.760 31.065 31.823 0.003 0.000 0.672 35 V HN 0.535 nan 8.190 nan 0.000 0.457 36 R N 0.047 120.549 120.500 0.004 0.000 2.083 36 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 36 R C 2.428 178.732 176.300 0.006 0.000 1.137 36 R CA 1.744 57.847 56.100 0.005 0.000 0.951 36 R CB -0.565 29.737 30.300 0.004 0.000 0.851 36 R HN 0.524 nan 8.270 nan 0.000 0.434 37 A N 0.612 123.435 122.820 0.005 0.000 1.883 37 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 37 A C 2.323 179.911 177.584 0.007 0.000 1.186 37 A CA 1.904 53.944 52.037 0.006 0.000 0.624 37 A CB -0.862 18.140 19.000 0.004 0.000 0.822 37 A HN 0.497 nan 8.150 nan 0.000 0.444 38 A N -0.962 121.862 122.820 0.006 0.000 1.902 38 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 38 A C 2.125 179.714 177.584 0.008 0.000 1.181 38 A CA 1.728 53.769 52.037 0.007 0.000 0.623 38 A CB -0.550 18.453 19.000 0.005 0.000 0.818 38 A HN 0.671 nan 8.150 nan 0.000 0.443 39 Q N -0.990 118.815 119.800 0.008 0.000 2.172 39 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 39 Q C 2.376 178.383 176.000 0.012 0.000 0.964 39 Q CA 0.998 56.806 55.803 0.009 0.000 0.855 39 Q CB -0.266 28.477 28.738 0.008 0.000 0.918 39 Q HN 0.700 nan 8.270 nan 0.000 0.444 40 A N 1.574 124.402 122.820 0.013 0.000 1.872 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 40 A C 1.696 179.292 177.584 0.020 0.000 1.187 40 A CA 1.138 53.186 52.037 0.018 0.000 0.614 40 A CB -0.404 18.606 19.000 0.016 0.000 0.826 40 A HN 0.287 nan 8.150 nan 0.000 0.442 41 N N 0.364 119.074 118.700 0.016 0.000 2.430 41 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 41 N C 1.473 176.993 175.510 0.017 0.000 1.032 41 N CA 1.551 54.610 53.050 0.016 0.000 0.893 41 N CB -0.352 38.142 38.487 0.012 0.000 0.957 41 N HN 0.801 nan 8.380 nan 0.000 0.442 42 R N -0.288 120.222 120.500 0.017 0.000 2.334 42 R HA 0.250 4.590 4.340 -0.000 0.000 0.216 42 R C -0.022 176.290 176.300 0.020 0.000 0.905 42 R CA -0.298 55.812 56.100 0.017 0.000 1.064 42 R CB 0.196 30.503 30.300 0.013 0.000 1.046 42 R HN -0.246 nan 8.270 nan 0.000 0.508 43 K N 2.271 122.686 120.400 0.026 0.000 2.326 43 K HA 0.096 4.416 4.320 -0.000 0.000 0.275 43 K C -0.364 176.267 176.600 0.052 0.000 1.018 43 K CA 0.184 56.493 56.287 0.036 0.000 0.962 43 K CB 0.853 33.382 32.500 0.047 0.000 0.953 43 K HN 0.216 nan 8.250 nan 0.000 0.475 44 Q N 1.410 121.245 119.800 0.058 0.000 2.235 44 Q HA 0.190 4.530 4.340 -0.000 0.000 0.250 44 Q C -0.732 175.364 176.000 0.160 0.000 0.909 44 Q CA -0.865 54.985 55.803 0.078 0.000 0.910 44 Q CB 1.173 29.943 28.738 0.054 0.000 1.223 44 Q HN 0.444 nan 8.270 nan 0.000 0.432 45 D N 1.651 122.132 120.400 0.135 0.000 2.424 45 D HA 0.158 4.798 4.640 -0.000 0.000 0.244 45 D C -0.751 175.682 176.300 0.221 0.000 1.134 45 D CA 0.639 54.723 54.000 0.140 0.000 0.881 45 D CB 0.323 41.153 40.800 0.051 0.000 1.191 45 D HN 0.359 nan 8.370 nan 0.000 0.445 46 Y N -0.641 119.660 120.300 0.003 0.000 2.889 46 Y HA 0.800 5.350 4.550 -0.000 0.000 0.317 46 Y C -0.083 175.819 175.900 0.003 0.000 1.414 46 Y CA -1.231 56.871 58.100 0.004 0.000 1.091 46 Y CB 1.272 39.734 38.460 0.004 0.000 1.358 46 Y HN 0.503 nan 8.280 nan 0.000 0.487 47 G N 0.303 109.113 108.800 0.018 0.000 2.343 47 G HA2 0.414 4.374 3.960 -0.000 0.000 0.298 47 G HA3 0.414 4.374 3.960 -0.000 0.000 0.298 47 G C -1.367 173.546 174.900 0.022 0.000 1.644 47 G CA -0.594 44.452 45.100 -0.089 0.000 0.958 47 G HN 1.144 nan 8.290 nan 0.000 0.702 48 S N 0.594 116.302 115.700 0.013 0.000 2.608 48 S HA 0.499 4.969 4.470 -0.000 0.000 0.261 48 S C 0.226 174.831 174.600 0.010 0.000 1.314 48 S CA -0.367 57.849 58.200 0.027 0.000 0.992 48 S CB 1.463 64.677 63.200 0.023 0.000 0.935 48 S HN 0.799 nan 8.310 nan 0.000 0.564 49 D N 0.762 121.176 120.400 0.023 0.000 2.450 49 D HA -0.011 4.629 4.640 -0.000 0.000 0.247 49 D C 1.169 177.465 176.300 -0.006 0.000 1.162 49 D CA 0.055 54.072 54.000 0.028 0.000 0.879 49 D CB 0.568 41.402 40.800 0.056 0.000 1.163 49 D HN 0.555 nan 8.370 nan 0.000 0.472 50 E N 3.211 123.384 120.200 -0.046 0.000 2.130 50 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 50 E C 0.911 177.331 176.600 -0.299 0.000 0.998 50 E CA 1.281 57.567 56.400 -0.190 0.000 0.806 50 E CB -0.145 29.390 29.700 -0.275 0.000 0.738 50 E HN 0.686 nan 8.360 nan 0.000 0.459 51 Y N -0.021 120.277 120.300 -0.004 0.000 2.524 51 Y HA 0.328 4.878 4.550 -0.000 0.000 0.266 51 Y C 0.680 176.578 175.900 -0.004 0.000 1.180 51 Y CA -0.447 57.650 58.100 -0.005 0.000 1.244 51 Y CB 0.591 39.049 38.460 -0.004 0.000 1.125 51 Y HN -0.134 nan 8.280 nan 0.000 0.524 52 A N 0.417 123.294 122.820 0.095 0.000 2.522 52 A HA 0.411 4.731 4.320 -0.000 0.000 0.256 52 A C 1.536 179.149 177.584 0.048 0.000 1.086 52 A CA 0.907 52.983 52.037 0.064 0.000 0.763 52 A CB -0.784 18.237 19.000 0.036 0.000 1.024 52 A HN 0.880 nan 8.150 nan 0.000 0.502 53 G N 1.353 110.183 108.800 0.050 0.000 2.176 53 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 53 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 53 G C 0.544 175.470 174.900 0.044 0.000 0.979 53 G CA 0.553 45.673 45.100 0.035 0.000 0.641 53 G HN 0.858 nan 8.290 nan 0.000 0.530 54 L N -0.549 120.722 121.223 0.080 0.000 2.664 54 L HA 0.323 4.663 4.340 -0.000 0.000 0.233 54 L C 1.658 178.582 176.870 0.090 0.000 1.113 54 L CA -0.278 54.622 54.840 0.100 0.000 0.896 54 L CB 0.284 42.446 42.059 0.172 0.000 1.163 54 L HN 0.050 nan 8.230 nan 0.000 0.497 55 R N 0.925 121.465 120.500 0.067 0.000 4.154 55 R HA 0.152 4.492 4.340 -0.000 0.000 0.186 55 R C -0.141 176.162 176.300 0.004 0.000 1.750 55 R CA 0.181 56.291 56.100 0.017 0.000 1.431 55 R CB -0.158 30.145 30.300 0.006 0.000 1.383 55 R HN -0.027 nan 8.270 nan 0.000 0.788 56 T N -0.490 114.066 114.554 0.003 0.000 2.893 56 T HA 0.255 4.605 4.350 -0.000 0.000 0.337 56 T C -2.548 172.144 174.700 -0.012 0.000 1.587 56 T CA -1.154 60.943 62.100 -0.006 0.000 1.066 56 T CB 1.666 70.534 68.868 0.000 0.000 1.414 56 T HN 0.181 nan 8.240 nan 0.000 0.488 57 P HA 0.428 nan 4.420 nan 0.000 0.266 57 P C 0.234 177.505 177.300 -0.049 0.000 1.561 57 P CA -0.206 62.874 63.100 -0.033 0.000 1.089 57 P CB -0.216 31.462 31.700 -0.036 0.000 1.534 58 A N 0.875 123.671 122.820 -0.041 0.000 2.587 58 A HA 0.029 4.349 4.320 -0.000 0.000 0.235 58 A C 0.379 177.913 177.584 -0.083 0.000 1.044 58 A CA 0.700 52.703 52.037 -0.057 0.000 0.754 58 A CB -0.034 18.949 19.000 -0.028 0.000 0.968 58 A HN 0.281 nan 8.150 nan 0.000 0.509 59 E N 0.731 120.843 120.200 -0.147 0.000 2.359 59 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 59 E C -0.919 175.544 176.600 -0.230 0.000 0.920 59 E CA -0.731 55.562 56.400 -0.178 0.000 0.788 59 E CB 2.090 31.658 29.700 -0.221 0.000 1.279 59 E HN 0.558 nan 8.360 nan 0.000 0.438 60 S N 0.591 116.190 115.700 -0.169 0.000 2.508 60 S HA 0.249 4.719 4.470 -0.000 0.000 0.284 60 S C 0.325 174.828 174.600 -0.161 0.000 1.192 60 S CA -0.479 57.660 58.200 -0.101 0.000 1.070 60 S CB 0.195 63.386 63.200 -0.015 0.000 1.004 60 S HN 0.450 nan 8.310 nan 0.000 0.493 61 F N 3.881 123.805 119.950 -0.044 0.000 2.365 61 F HA 0.216 4.743 4.527 -0.000 0.000 0.300 61 F C 1.927 177.655 175.800 -0.120 0.000 1.090 61 F CA 1.029 58.995 58.000 -0.057 0.000 1.408 61 F CB -0.565 38.419 39.000 -0.026 0.000 1.060 61 F HN 0.948 nan 8.300 nan 0.000 0.534 62 G N -0.321 108.445 108.800 -0.057 0.000 2.615 62 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 62 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 62 G C -0.220 174.534 174.900 -0.243 0.000 1.339 62 G CA -0.576 44.275 45.100 -0.415 0.000 0.884 62 G HN 0.212 nan 8.290 nan 0.000 0.559 63 S N 0.059 115.669 115.700 -0.149 0.000 2.600 63 S HA 0.580 5.050 4.470 -0.000 0.000 0.265 63 S C 1.429 176.069 174.600 0.068 0.000 1.325 63 S CA 1.364 59.643 58.200 0.132 0.000 1.002 63 S CB 1.173 64.466 63.200 0.155 0.000 0.921 63 S HN 2.597 nan 8.310 nan 0.000 0.554 64 G N 1.234 110.074 108.800 0.067 0.000 2.617 64 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.197 64 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.197 64 G C 0.392 175.294 174.900 0.002 0.000 1.017 64 G CA -0.125 44.993 45.100 0.030 0.000 0.713 64 G HN 0.713 nan 8.290 nan 0.000 0.481 65 R N 0.857 121.351 120.500 -0.010 0.000 2.652 65 R HA 0.525 4.865 4.340 -0.000 0.000 0.372 65 R C 1.257 177.537 176.300 -0.034 0.000 1.104 65 R CA 0.438 56.505 56.100 -0.054 0.000 1.072 65 R CB 0.272 30.483 30.300 -0.148 0.000 1.367 65 R HN 1.457 nan 8.270 nan 0.000 0.577 66 G N 1.351 110.152 108.800 0.002 0.000 2.341 66 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.292 66 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.292 66 G C -0.336 174.568 174.900 0.007 0.000 1.021 66 G CA 0.682 45.784 45.100 0.005 0.000 0.905 66 G HN 0.549 nan 8.290 nan 0.000 0.508 67 Q N -0.937 118.883 119.800 0.033 0.000 2.394 67 Q HA 0.744 5.084 4.340 -0.000 0.000 0.273 67 Q C 0.355 176.415 176.000 0.100 0.000 1.089 67 Q CA -0.118 55.712 55.803 0.046 0.000 0.812 67 Q CB 1.715 30.470 28.738 0.029 0.000 1.353 67 Q HN 0.906 nan 8.270 nan 0.000 0.438 68 A N 1.612 124.475 122.820 0.072 0.000 2.425 68 A HA 0.140 4.460 4.320 -0.000 0.000 0.242 68 A C -0.815 176.882 177.584 0.188 0.000 1.077 68 A CA 0.007 52.076 52.037 0.053 0.000 0.781 68 A CB 0.002 19.012 19.000 0.016 0.000 1.020 68 A HN 0.898 nan 8.150 nan 0.000 0.494 69 H N 0.661 119.758 119.070 0.046 0.000 3.392 69 H HA 0.312 4.868 4.556 -0.000 0.000 0.253 69 H C -0.676 174.681 175.328 0.047 0.000 1.682 69 H CA -0.497 55.584 56.048 0.055 0.000 1.535 69 H CB -0.341 29.445 29.762 0.039 0.000 1.823 69 H HN 0.276 nan 8.280 nan 0.000 0.576 70 V N 3.742 123.760 119.914 0.174 0.000 2.628 70 V HA 0.217 4.337 4.120 -0.000 0.000 0.306 70 V C -2.115 174.031 176.094 0.087 0.000 1.045 70 V CA -2.429 59.935 62.300 0.107 0.000 0.905 70 V CB 2.046 33.921 31.823 0.087 0.000 0.997 70 V HN 0.443 nan 8.190 nan 0.000 0.436 71 P HA 0.336 nan 4.420 nan 0.000 0.271 71 P C -0.792 176.518 177.300 0.017 0.000 1.226 71 P CA -0.021 63.079 63.100 -0.001 0.000 0.765 71 P CB 0.476 32.170 31.700 -0.010 0.000 0.835 72 K N 2.297 122.696 120.400 -0.002 0.000 2.443 72 K HA 0.754 5.074 4.320 -0.000 0.000 0.251 72 K C -1.425 175.173 176.600 -0.003 0.000 0.972 72 K CA -0.917 55.399 56.287 0.048 0.000 0.833 72 K CB 1.893 34.503 32.500 0.184 0.000 1.317 72 K HN 0.196 nan 8.250 nan 0.000 0.441 73 L N 1.740 122.982 121.223 0.031 0.000 2.505 73 L HA 0.311 4.651 4.340 -0.000 0.000 0.266 73 L C -1.377 175.521 176.870 0.046 0.000 0.954 73 L CA 0.030 54.878 54.840 0.014 0.000 0.852 73 L CB 1.853 43.909 42.059 -0.005 0.000 1.282 73 L HN 0.679 nan 8.230 nan 0.000 0.403 74 D N 4.075 124.509 120.400 0.057 0.000 2.751 74 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 74 D C 1.086 177.431 176.300 0.074 0.000 1.149 74 D CA 1.744 55.781 54.000 0.061 0.000 0.682 74 D CB -1.105 39.717 40.800 0.036 0.000 1.068 74 D HN 1.241 nan 8.370 nan 0.000 0.429 75 G N -0.246 108.626 108.800 0.120 0.000 2.168 75 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.257 75 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.257 75 G C 0.308 175.259 174.900 0.086 0.000 0.997 75 G CA 0.663 45.834 45.100 0.118 0.000 0.708 75 G HN 0.622 nan 8.290 nan 0.000 0.520 76 R N 0.098 120.646 120.500 0.079 0.000 2.439 76 R HA 0.677 5.017 4.340 -0.000 0.000 0.310 76 R C 0.606 176.940 176.300 0.056 0.000 0.955 76 R CA 0.068 56.201 56.100 0.056 0.000 0.853 76 R CB 0.973 31.297 30.300 0.039 0.000 1.171 76 R HN 0.634 nan 8.270 nan 0.000 0.449 77 A N 3.848 126.700 122.820 0.054 0.000 2.498 77 A HA 0.384 4.704 4.320 -0.000 0.000 0.239 77 A C -0.207 177.396 177.584 0.032 0.000 1.068 77 A CA 0.316 52.382 52.037 0.049 0.000 0.766 77 A CB 0.379 19.407 19.000 0.046 0.000 1.003 77 A HN 0.844 nan 8.150 nan 0.000 0.497 78 R N -0.389 120.127 120.500 0.026 0.000 2.733 78 R HA 0.577 4.917 4.340 -0.000 0.000 0.272 78 R C 0.721 177.028 176.300 0.012 0.000 1.029 78 R CA -0.238 55.873 56.100 0.017 0.000 0.888 78 R CB 1.230 31.538 30.300 0.014 0.000 1.251 78 R HN 1.008 nan 8.270 nan 0.000 0.464 79 R N -0.487 120.019 120.500 0.010 0.000 1.195 79 R HA -0.214 4.126 4.340 -0.000 0.000 0.014 79 R C -0.132 176.168 176.300 0.000 0.000 0.961 79 R CA 1.837 57.942 56.100 0.008 0.000 1.984 79 R CB -1.855 28.449 30.300 0.006 0.000 0.125 79 R HN 0.465 nan 8.270 nan 0.000 0.732 80 V N 0.612 120.526 119.914 -0.000 0.000 2.843 80 V HA -0.001 4.119 4.120 -0.000 0.000 0.305 80 V C -1.515 174.573 176.094 -0.011 0.000 1.120 80 V CA 0.259 62.555 62.300 -0.007 0.000 1.254 80 V CB 0.589 32.413 31.823 0.002 0.000 0.901 80 V HN 0.410 nan 8.190 nan 0.000 0.503 81 P HA -0.214 nan 4.420 nan 0.000 0.217 81 P C 1.564 178.855 177.300 -0.015 0.000 1.151 81 P CA 2.022 65.104 63.100 -0.030 0.000 0.849 81 P CB -0.070 31.598 31.700 -0.054 0.000 0.787 82 Q N -0.907 118.889 119.800 -0.008 0.000 2.415 82 Q HA 0.137 4.477 4.340 -0.000 0.000 0.206 82 Q C 0.158 176.161 176.000 0.005 0.000 0.946 82 Q CA 0.212 56.015 55.803 -0.000 0.000 0.951 82 Q CB -0.222 28.517 28.738 0.002 0.000 1.026 82 Q HN 0.035 nan 8.270 nan 0.000 0.510 83 A N 0.801 123.625 122.820 0.006 0.000 2.312 83 A HA 0.540 4.860 4.320 -0.000 0.000 0.326 83 A C -0.224 177.367 177.584 0.010 0.000 1.172 83 A CA -0.658 51.386 52.037 0.011 0.000 0.821 83 A CB 1.374 20.383 19.000 0.015 0.000 1.166 83 A HN 0.130 nan 8.150 nan 0.000 0.493 84 V N 3.855 123.776 119.914 0.012 0.000 2.673 84 V HA 0.147 4.267 4.120 -0.000 0.000 0.303 84 V C 0.629 176.731 176.094 0.013 0.000 1.046 84 V CA 0.488 62.795 62.300 0.012 0.000 1.126 84 V CB 0.492 32.322 31.823 0.012 0.000 0.934 84 V HN 1.044 nan 8.190 nan 0.000 0.487 85 K N 0.990 121.397 120.400 0.012 0.000 3.548 85 K HA -0.137 4.183 4.320 -0.000 0.000 0.296 85 K C 0.607 177.215 176.600 0.013 0.000 1.324 85 K CA 1.189 57.484 56.287 0.013 0.000 0.976 85 K CB -1.965 30.544 32.500 0.015 0.000 1.294 85 K HN 1.020 nan 8.250 nan 0.000 0.464 86 G N 1.284 110.089 108.800 0.009 0.000 2.580 86 G HA2 0.397 4.357 3.960 -0.000 0.000 0.278 86 G HA3 0.397 4.357 3.960 -0.000 0.000 0.278 86 G C 0.315 175.215 174.900 0.001 0.000 1.212 86 G CA -0.151 44.953 45.100 0.006 0.000 0.939 86 G HN 0.337 nan 8.290 nan 0.000 0.513 87 R N -1.375 119.121 120.500 -0.007 0.000 2.801 87 R HA 0.382 4.722 4.340 -0.000 0.000 0.273 87 R C 0.001 176.285 176.300 -0.027 0.000 1.080 87 R CA -0.190 55.901 56.100 -0.016 0.000 1.197 87 R CB 0.229 30.512 30.300 -0.028 0.000 1.109 87 R HN 0.296 nan 8.270 nan 0.000 0.535 88 S N -0.059 115.623 115.700 -0.030 0.000 2.422 88 S HA 0.333 4.803 4.470 -0.000 0.000 0.298 88 S C 1.135 175.692 174.600 -0.071 0.000 1.118 88 S CA -0.061 58.121 58.200 -0.030 0.000 1.083 88 S CB 1.051 64.246 63.200 -0.008 0.000 0.971 88 S HN 0.702 nan 8.310 nan 0.000 0.478 89 A N 4.718 127.471 122.820 -0.111 0.000 1.869 89 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 89 A C 0.803 178.156 177.584 -0.386 0.000 1.203 89 A CA 1.519 53.391 52.037 -0.275 0.000 0.638 89 A CB -0.515 18.303 19.000 -0.303 0.000 0.831 89 A HN 0.907 nan 8.150 nan 0.000 0.450 90 H N -0.708 118.353 119.070 -0.016 0.000 2.569 90 H HA 0.362 4.918 4.556 -0.000 0.000 0.247 90 H C -2.520 172.794 175.328 -0.022 0.000 1.346 90 H CA -1.757 54.277 56.048 -0.022 0.000 1.502 90 H CB 0.342 30.093 29.762 -0.018 0.000 1.512 90 H HN 0.484 nan 8.280 nan 0.000 0.502 91 P HA 0.348 nan 4.420 nan 0.000 0.284 91 P C -2.719 174.573 177.300 -0.014 0.000 1.292 91 P CA -1.793 61.321 63.100 0.024 0.000 0.800 91 P CB 0.645 32.346 31.700 0.001 0.000 1.188 92 P HA 0.292 nan 4.420 nan 0.000 0.275 92 P C -0.665 176.502 177.300 -0.222 0.000 1.227 92 P CA 0.155 63.138 63.100 -0.196 0.000 0.781 92 P CB 0.391 31.952 31.700 -0.231 0.000 0.906 93 K N 1.221 121.462 120.400 -0.264 0.000 2.397 93 K HA 0.288 4.608 4.320 -0.000 0.000 0.253 93 K C 0.924 177.402 176.600 -0.204 0.000 0.932 93 K CA -0.555 55.620 56.287 -0.187 0.000 0.795 93 K CB 1.426 33.857 32.500 -0.115 0.000 1.159 93 K HN 0.196 nan 8.250 nan 0.000 0.424 94 T N 1.884 116.354 114.554 -0.140 0.000 2.803 94 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 94 T C 1.003 175.660 174.700 -0.072 0.000 1.052 94 T CA 1.767 63.812 62.100 -0.093 0.000 1.136 94 T CB -0.014 68.827 68.868 -0.045 0.000 0.864 94 T HN 0.543 nan 8.240 nan 0.000 0.467 95 E N 1.022 121.181 120.200 -0.069 0.000 2.204 95 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 95 E C 1.028 177.597 176.600 -0.052 0.000 0.989 95 E CA 0.459 56.829 56.400 -0.050 0.000 0.824 95 E CB -0.073 29.600 29.700 -0.046 0.000 0.756 95 E HN 0.416 nan 8.360 nan 0.000 0.477 96 K N 1.831 122.186 120.400 -0.074 0.000 2.524 96 K HA -0.088 4.232 4.320 -0.000 0.000 0.279 96 K C -0.423 176.151 176.600 -0.043 0.000 0.993 96 K CA 0.064 56.311 56.287 -0.066 0.000 1.030 96 K CB 0.377 32.819 32.500 -0.096 0.000 0.891 96 K HN -0.127 nan 8.250 nan 0.000 0.488 97 D N 3.898 124.282 120.400 -0.028 0.000 2.380 97 D HA 0.092 4.732 4.640 -0.000 0.000 0.230 97 D C -0.048 176.249 176.300 -0.006 0.000 1.154 97 D CA -0.075 53.917 54.000 -0.013 0.000 0.859 97 D CB 0.579 41.372 40.800 -0.011 0.000 1.045 97 D HN 0.480 nan 8.370 nan 0.000 0.495 98 R N 1.581 122.085 120.500 0.005 0.000 2.427 98 R HA 0.126 4.466 4.340 -0.000 0.000 0.262 98 R C 0.720 177.033 176.300 0.022 0.000 0.943 98 R CA -0.322 55.791 56.100 0.021 0.000 1.081 98 R CB 0.297 30.624 30.300 0.046 0.000 1.166 98 R HN 0.333 nan 8.270 nan 0.000 0.534 99 S N 0.173 115.882 115.700 0.014 0.000 2.646 99 S HA 0.556 5.026 4.470 -0.000 0.000 0.276 99 S C -0.099 174.506 174.600 0.008 0.000 1.222 99 S CA -0.768 57.439 58.200 0.012 0.000 1.014 99 S CB 1.349 64.555 63.200 0.010 0.000 0.991 99 S HN 0.070 nan 8.310 nan 0.000 0.533 100 L N 1.353 122.581 121.223 0.008 0.000 2.386 100 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 100 L C -0.822 176.051 176.870 0.004 0.000 0.993 100 L CA -0.885 53.959 54.840 0.005 0.000 0.819 100 L CB 2.007 44.070 42.059 0.006 0.000 1.294 100 L HN 0.619 nan 8.230 nan 0.000 0.414 101 D N 1.768 122.169 120.400 0.002 0.000 2.340 101 D HA 0.747 5.387 4.640 -0.000 0.000 0.251 101 D C -1.141 175.160 176.300 0.001 0.000 1.080 101 D CA -0.021 53.980 54.000 0.002 0.000 0.971 101 D CB 1.863 42.663 40.800 0.001 0.000 1.137 101 D HN 0.119 nan 8.370 nan 0.000 0.475 102 L N 1.736 122.959 121.223 0.001 0.000 2.641 102 L HA 0.304 4.644 4.340 -0.000 0.000 0.261 102 L C -1.670 175.200 176.870 -0.000 0.000 0.926 102 L CA -0.630 54.210 54.840 0.000 0.000 0.917 102 L CB 1.569 43.628 42.059 0.000 0.000 1.361 102 L HN 0.205 nan 8.230 nan 0.000 0.417 103 N N 3.300 122.000 118.700 -0.001 0.000 2.454 103 N HA 0.060 4.800 4.740 -0.000 0.000 0.260 103 N C 0.582 176.091 175.510 -0.001 0.000 1.218 103 N CA 0.006 53.056 53.050 -0.001 0.000 0.904 103 N CB 0.682 39.168 38.487 -0.001 0.000 1.065 103 N HN 0.568 nan 8.380 nan 0.000 0.462 104 D N 2.185 122.585 120.400 -0.001 0.000 2.190 104 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 104 D C 1.171 177.470 176.300 -0.002 0.000 0.992 104 D CA 1.424 55.424 54.000 -0.001 0.000 0.854 104 D CB 0.264 41.064 40.800 -0.000 0.000 0.936 104 D HN 0.535 nan 8.370 nan 0.000 0.462 105 K N 0.525 120.924 120.400 -0.002 0.000 2.057 105 K HA -0.113 4.206 4.320 -0.000 0.000 0.206 105 K C 2.147 178.743 176.600 -0.005 0.000 1.050 105 K CA 0.731 57.016 56.287 -0.004 0.000 0.935 105 K CB -0.042 32.456 32.500 -0.003 0.000 0.715 105 K HN 0.103 nan 8.250 nan 0.000 0.439 106 E N 0.731 120.929 120.200 -0.004 0.000 2.077 106 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 106 E C 2.164 178.760 176.600 -0.006 0.000 0.989 106 E CA 1.098 57.495 56.400 -0.005 0.000 0.800 106 E CB 0.134 29.832 29.700 -0.004 0.000 0.746 106 E HN 0.137 nan 8.360 nan 0.000 0.452 107 R N 0.203 120.700 120.500 -0.005 0.000 2.066 107 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 107 R C 2.304 178.598 176.300 -0.009 0.000 1.131 107 R CA 1.647 57.743 56.100 -0.006 0.000 0.955 107 R CB 0.005 30.303 30.300 -0.004 0.000 0.851 107 R HN 0.220 nan 8.270 nan 0.000 0.432 108 Q N 0.247 120.042 119.800 -0.009 0.000 2.124 108 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 108 Q C 2.077 178.066 176.000 -0.018 0.000 0.977 108 Q CA 1.215 57.011 55.803 -0.012 0.000 0.850 108 Q CB -0.155 28.578 28.738 -0.008 0.000 0.901 108 Q HN 0.230 nan 8.270 nan 0.000 0.429 109 L N 0.659 121.872 121.223 -0.016 0.000 2.131 109 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 109 L C 2.020 178.875 176.870 -0.024 0.000 1.092 109 L CA 1.991 56.820 54.840 -0.019 0.000 0.759 109 L CB -0.736 41.315 42.059 -0.014 0.000 0.903 109 L HN 0.116 nan 8.230 nan 0.000 0.435 110 A N -1.721 121.087 122.820 -0.020 0.000 2.016 110 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 110 A C 2.210 179.776 177.584 -0.029 0.000 1.162 110 A CA 1.338 53.362 52.037 -0.021 0.000 0.662 110 A CB -0.663 18.329 19.000 -0.014 0.000 0.812 110 A HN 0.279 nan 8.150 nan 0.000 0.450 111 V N -0.036 119.860 119.914 -0.031 0.000 2.283 111 V HA -0.226 3.894 4.120 -0.000 0.000 0.243 111 V C 2.607 178.662 176.094 -0.067 0.000 1.039 111 V CA 2.154 64.431 62.300 -0.038 0.000 1.016 111 V CB -0.753 31.053 31.823 -0.028 0.000 0.650 111 V HN 0.527 nan 8.190 nan 0.000 0.449 112 R N 0.003 120.462 120.500 -0.069 0.000 2.083 112 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 112 R C 2.659 178.888 176.300 -0.118 0.000 1.137 112 R CA 1.763 57.800 56.100 -0.104 0.000 0.951 112 R CB -0.712 29.544 30.300 -0.073 0.000 0.851 112 R HN 0.436 nan 8.270 nan 0.000 0.434 113 S N 0.053 115.708 115.700 -0.074 0.000 2.399 113 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 113 S C 1.959 176.519 174.600 -0.065 0.000 1.022 113 S CA 1.165 59.329 58.200 -0.061 0.000 0.983 113 S CB -0.119 63.060 63.200 -0.034 0.000 0.803 113 S HN 0.464 nan 8.310 nan 0.000 0.480 114 A N 0.982 123.764 122.820 -0.063 0.000 1.968 114 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 114 A C 2.020 179.558 177.584 -0.076 0.000 1.169 114 A CA 1.019 53.027 52.037 -0.048 0.000 0.638 114 A CB -0.648 18.332 19.000 -0.033 0.000 0.812 114 A HN 0.495 nan 8.150 nan 0.000 0.446 115 L N -0.080 121.051 121.223 -0.153 0.000 1.989 115 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 115 L C 2.886 179.525 176.870 -0.385 0.000 1.071 115 L CA 2.157 56.810 54.840 -0.311 0.000 0.749 115 L CB -1.190 40.572 42.059 -0.494 0.000 0.890 115 L HN 0.390 nan 8.230 nan 0.000 0.431 116 A N -1.061 121.576 122.820 -0.306 0.000 1.972 116 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 116 A C 2.366 179.952 177.584 0.003 0.000 1.169 116 A CA 1.655 53.617 52.037 -0.125 0.000 0.635 116 A CB -0.902 18.054 19.000 -0.074 0.000 0.810 116 A HN 0.476 nan 8.150 nan 0.000 0.446 117 A N -1.259 121.553 122.820 -0.012 0.000 2.121 117 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 117 A C 2.128 179.741 177.584 0.048 0.000 1.154 117 A CA 1.958 54.008 52.037 0.022 0.000 0.679 117 A CB -0.964 18.044 19.000 0.014 0.000 0.795 117 A HN 0.402 nan 8.150 nan 0.000 0.458 118 T N -0.186 114.409 114.554 0.068 0.000 2.995 118 T HA 0.115 4.465 4.350 -0.000 0.000 0.269 118 T C 1.701 176.482 174.700 0.135 0.000 1.091 118 T CA 1.127 63.297 62.100 0.116 0.000 1.128 118 T CB -0.153 68.857 68.868 0.236 0.000 0.891 118 T HN 0.533 nan 8.240 nan 0.000 0.492 119 A N 0.882 123.814 122.820 0.185 0.000 2.337 119 A HA 0.167 4.487 4.320 -0.000 0.000 0.227 119 A C 0.612 178.236 177.584 0.067 0.000 1.259 119 A CA -0.131 51.985 52.037 0.131 0.000 0.870 119 A CB 0.085 19.211 19.000 0.210 0.000 0.927 119 A HN 0.254 nan 8.150 nan 0.000 0.497 120 D N 0.189 120.626 120.400 0.062 0.000 2.464 120 D HA 0.530 5.170 4.640 -0.000 0.000 0.243 120 D C 1.151 177.495 176.300 0.074 0.000 1.104 120 D CA 0.349 54.384 54.000 0.059 0.000 0.883 120 D CB 1.316 42.151 40.800 0.057 0.000 1.050 120 D HN 0.069 nan 8.370 nan 0.000 0.524 121 A N 4.170 127.045 122.820 0.092 0.000 1.958 121 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 121 A C 1.679 179.390 177.584 0.211 0.000 1.178 121 A CA 1.552 53.697 52.037 0.180 0.000 0.642 121 A CB -0.116 18.996 19.000 0.187 0.000 0.816 121 A HN 0.582 nan 8.150 nan 0.000 0.453 122 D N -0.105 120.371 120.400 0.126 0.000 2.084 122 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 122 D C 2.061 178.427 176.300 0.110 0.000 0.990 122 D CA 1.161 55.222 54.000 0.102 0.000 0.826 122 D CB -0.457 40.381 40.800 0.063 0.000 0.971 122 D HN 0.445 nan 8.370 nan 0.000 0.453 123 L N 0.865 122.144 121.223 0.094 0.000 1.990 123 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 123 L C 2.656 179.601 176.870 0.125 0.000 1.072 123 L CA 0.973 55.866 54.840 0.088 0.000 0.755 123 L CB -0.484 41.616 42.059 0.068 0.000 0.889 123 L HN -0.047 nan 8.230 nan 0.000 0.432 124 V N -0.166 119.835 119.914 0.146 0.000 2.469 124 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 124 V C 2.582 178.889 176.094 0.354 0.000 1.064 124 V CA 1.789 64.205 62.300 0.193 0.000 1.066 124 V CB -0.926 30.906 31.823 0.015 0.000 0.667 124 V HN 0.522 nan 8.190 nan 0.000 0.461 125 A N -0.538 122.484 122.820 0.337 0.000 1.970 125 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 125 A C 1.981 179.648 177.584 0.138 0.000 1.170 125 A CA 1.386 53.582 52.037 0.265 0.000 0.645 125 A CB -0.350 18.718 19.000 0.113 0.000 0.816 125 A HN 0.514 nan 8.150 nan 0.000 0.447 126 D N -0.453 120.013 120.400 0.110 0.000 2.149 126 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 126 D C 1.996 178.326 176.300 0.052 0.000 0.972 126 D CA 0.883 54.919 54.000 0.061 0.000 0.835 126 D CB -0.324 40.506 40.800 0.050 0.000 0.966 126 D HN 0.446 nan 8.370 nan 0.000 0.476 127 R N -0.095 120.453 120.500 0.081 0.000 2.200 127 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 127 R C 1.249 177.522 176.300 -0.046 0.000 1.127 127 R CA 1.596 57.721 56.100 0.042 0.000 0.989 127 R CB 0.079 30.448 30.300 0.114 0.000 0.869 127 R HN 0.323 nan 8.270 nan 0.000 0.459 128 G N -1.614 107.178 108.800 -0.014 0.000 2.421 128 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.188 128 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.188 128 G C -0.492 174.374 174.900 -0.057 0.000 1.001 128 G CA -0.042 45.013 45.100 -0.075 0.000 0.693 128 G HN 0.492 nan 8.290 nan 0.000 0.479 129 H N 1.846 120.983 119.070 0.112 0.000 3.001 129 H HA 0.413 4.969 4.556 -0.000 0.000 0.334 129 H C 0.005 175.485 175.328 0.254 0.000 1.034 129 H CA 0.620 56.767 56.048 0.165 0.000 1.420 129 H CB 0.656 30.514 29.762 0.159 0.000 1.405 129 H HN 0.084 nan 8.280 nan 0.000 0.593 130 E N 3.920 124.314 120.200 0.322 0.000 2.146 130 E HA 0.279 4.629 4.350 -0.000 0.000 0.282 130 E C -0.773 176.016 176.600 0.314 0.000 0.989 130 E CA -0.399 56.116 56.400 0.191 0.000 0.799 130 E CB 0.893 30.641 29.700 0.080 0.000 1.088 130 E HN 0.514 nan 8.360 nan 0.000 0.397 131 F N -0.789 119.171 119.950 0.018 0.000 2.744 131 F HA 0.390 4.917 4.527 -0.000 0.000 0.311 131 F C -1.016 174.784 175.800 -0.000 0.000 1.144 131 F CA -0.996 57.004 58.000 -0.000 0.000 0.938 131 F CB 1.366 40.353 39.000 -0.021 0.000 1.292 131 F HN -0.002 nan 8.300 nan 0.000 0.444 132 D N 2.428 122.846 120.400 0.030 0.000 2.795 132 D HA 0.224 4.864 4.640 -0.000 0.000 0.335 132 D C -0.799 175.548 176.300 0.079 0.000 1.262 132 D CA -0.056 53.919 54.000 -0.042 0.000 0.885 132 D CB 1.168 41.958 40.800 -0.018 0.000 1.047 132 D HN 0.607 nan 8.370 nan 0.000 0.500 133 R N 0.495 121.126 120.500 0.218 0.000 2.837 133 R HA 0.252 4.592 4.340 -0.000 0.000 0.271 133 R C -0.363 176.072 176.300 0.226 0.000 0.993 133 R CA -0.483 55.750 56.100 0.221 0.000 0.931 133 R CB 2.033 32.473 30.300 0.234 0.000 1.206 133 R HN -0.175 nan 8.270 nan 0.000 0.474 134 D N 0.864 121.346 120.400 0.138 0.000 2.394 134 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 134 D C -0.395 175.965 176.300 0.100 0.000 0.990 134 D CA 0.714 54.782 54.000 0.114 0.000 0.902 134 D CB 0.592 41.435 40.800 0.071 0.000 1.038 134 D HN 0.484 nan 8.370 nan 0.000 0.499 135 E N 0.565 120.809 120.200 0.074 0.000 2.319 135 E HA 0.498 4.848 4.350 -0.000 0.000 0.268 135 E C -0.652 175.945 176.600 -0.004 0.000 1.050 135 E CA -0.388 56.035 56.400 0.037 0.000 0.878 135 E CB 2.616 32.346 29.700 0.049 0.000 1.066 135 E HN -0.258 nan 8.360 nan 0.000 0.406 136 V N 2.446 122.337 119.914 -0.038 0.000 3.036 136 V HA 0.242 4.362 4.120 -0.000 0.000 0.280 136 V C -2.472 173.577 176.094 -0.076 0.000 1.497 136 V CA -1.473 60.772 62.300 -0.091 0.000 0.982 136 V CB 2.427 34.165 31.823 -0.141 0.000 1.171 136 V HN 0.626 nan 8.190 nan 0.000 0.444 137 P HA 0.236 nan 4.420 nan 0.000 0.274 137 P C -0.629 176.626 177.300 -0.075 0.000 1.260 137 P CA -0.040 63.036 63.100 -0.039 0.000 0.793 137 P CB 0.849 32.648 31.700 0.164 0.000 1.048 138 V N 1.422 121.284 119.914 -0.086 0.000 2.389 138 V HA 0.085 4.205 4.120 -0.000 0.000 0.264 138 V C 0.629 176.699 176.094 -0.039 0.000 1.049 138 V CA -0.287 61.938 62.300 -0.125 0.000 0.932 138 V CB 0.775 32.456 31.823 -0.236 0.000 1.011 138 V HN 0.210 nan 8.190 nan 0.000 0.475 139 V N 6.382 126.301 119.914 0.008 0.000 2.481 139 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 139 V C 0.062 176.211 176.094 0.091 0.000 1.042 139 V CA -0.283 62.045 62.300 0.047 0.000 0.928 139 V CB 1.775 33.602 31.823 0.006 0.000 0.986 139 V HN 0.613 nan 8.190 nan 0.000 0.462 140 V N 2.734 122.683 119.914 0.057 0.000 3.007 140 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 140 V C 0.098 176.250 176.094 0.096 0.000 1.120 140 V CA -0.800 61.544 62.300 0.074 0.000 0.980 140 V CB 2.626 34.428 31.823 -0.036 0.000 1.033 140 V HN 0.981 nan 8.190 nan 0.000 0.429 141 S N 0.509 116.278 115.700 0.116 0.000 2.568 141 S HA 0.046 4.516 4.470 -0.000 0.000 0.282 141 S C 0.542 175.231 174.600 0.148 0.000 1.338 141 S CA -0.227 58.038 58.200 0.109 0.000 1.045 141 S CB 0.422 63.680 63.200 0.096 0.000 0.873 141 S HN 0.726 nan 8.310 nan 0.000 0.516 142 D N 1.042 121.516 120.400 0.122 0.000 2.389 142 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 142 D C 0.859 177.241 176.300 0.137 0.000 0.974 142 D CA 0.770 54.851 54.000 0.136 0.000 0.923 142 D CB -0.320 40.536 40.800 0.093 0.000 0.892 142 D HN 0.594 nan 8.370 nan 0.000 0.518 143 D N -0.342 120.135 120.400 0.128 0.000 2.263 143 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 143 D C 1.661 178.028 176.300 0.113 0.000 0.971 143 D CA 0.136 54.194 54.000 0.097 0.000 0.867 143 D CB -0.321 40.530 40.800 0.084 0.000 0.929 143 D HN 0.237 nan 8.370 nan 0.000 0.492 144 F N 2.131 122.106 119.950 0.041 0.000 2.154 144 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 144 F C 1.868 177.680 175.800 0.020 0.000 1.087 144 F CA 1.337 59.361 58.000 0.041 0.000 1.274 144 F CB -0.040 39.002 39.000 0.071 0.000 1.009 144 F HN -0.094 nan 8.300 nan 0.000 0.485 145 E N -0.302 119.887 120.200 -0.018 0.000 2.510 145 E HA -0.173 4.177 4.350 -0.000 0.000 0.202 145 E C 0.988 177.498 176.600 -0.150 0.000 1.072 145 E CA 0.867 57.200 56.400 -0.111 0.000 0.883 145 E CB -0.215 29.495 29.700 0.018 0.000 0.818 145 E HN 0.585 nan 8.360 nan 0.000 0.548 146 D N -0.122 120.197 120.400 -0.135 0.000 2.389 146 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 146 D C 0.865 177.080 176.300 -0.142 0.000 1.055 146 D CA 0.012 53.949 54.000 -0.106 0.000 0.856 146 D CB 0.599 41.369 40.800 -0.050 0.000 0.957 146 D HN 0.113 nan 8.370 nan 0.000 0.509 147 L N 0.744 121.833 121.223 -0.224 0.000 2.503 147 L HA -0.042 4.298 4.340 -0.000 0.000 0.287 147 L C 1.452 178.203 176.870 -0.199 0.000 1.252 147 L CA 0.035 54.745 54.840 -0.216 0.000 0.835 147 L CB 0.927 42.792 42.059 -0.324 0.000 1.099 147 L HN -0.170 nan 8.230 nan 0.000 0.516 148 V N -1.076 118.752 119.914 -0.143 0.000 3.305 148 V HA 0.103 4.223 4.120 -0.000 0.000 0.247 148 V C 0.270 176.301 176.094 -0.104 0.000 1.426 148 V CA 0.185 62.413 62.300 -0.119 0.000 1.162 148 V CB 0.631 32.404 31.823 -0.083 0.000 0.961 148 V HN 0.576 nan 8.190 nan 0.000 0.449 149 K N 0.969 121.316 120.400 -0.088 0.000 2.143 149 K HA 0.430 4.750 4.320 -0.000 0.000 0.272 149 K C 0.998 177.554 176.600 -0.074 0.000 1.001 149 K CA -0.098 56.148 56.287 -0.068 0.000 0.915 149 K CB 1.574 34.047 32.500 -0.046 0.000 1.047 149 K HN 0.075 nan 8.250 nan 0.000 0.458 150 T N 1.921 116.437 114.554 -0.063 0.000 2.674 150 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 150 T C 1.665 176.351 174.700 -0.023 0.000 1.039 150 T CA 1.223 63.290 62.100 -0.054 0.000 1.150 150 T CB 0.060 68.906 68.868 -0.037 0.000 0.864 150 T HN 0.449 nan 8.240 nan 0.000 0.427 151 Q N 0.951 120.741 119.800 -0.018 0.000 2.156 151 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 151 Q C 2.241 178.237 176.000 -0.007 0.000 0.995 151 Q CA 1.610 57.407 55.803 -0.010 0.000 0.877 151 Q CB -0.348 28.381 28.738 -0.015 0.000 0.920 151 Q HN 0.672 nan 8.270 nan 0.000 0.416 152 E N -0.255 119.938 120.200 -0.011 0.000 2.106 152 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 152 E C 2.106 178.728 176.600 0.037 0.000 0.984 152 E CA 1.044 57.446 56.400 0.003 0.000 0.806 152 E CB 0.122 29.815 29.700 -0.012 0.000 0.750 152 E HN 0.121 nan 8.360 nan 0.000 0.458 153 V N 0.779 120.717 119.914 0.040 0.000 2.515 153 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 153 V C 2.260 178.440 176.094 0.144 0.000 1.058 153 V CA 1.020 63.398 62.300 0.130 0.000 1.064 153 V CB -0.313 31.559 31.823 0.081 0.000 0.675 153 V HN 0.127 nan 8.190 nan 0.000 0.461 154 V N -0.041 119.924 119.914 0.084 0.000 2.261 154 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 154 V C 2.590 178.676 176.094 -0.015 0.000 1.047 154 V CA 2.433 64.765 62.300 0.053 0.000 1.015 154 V CB -0.770 31.039 31.823 -0.024 0.000 0.642 154 V HN 0.562 nan 8.190 nan 0.000 0.446 155 S N 0.129 115.819 115.700 -0.016 0.000 2.359 155 S HA -0.239 4.231 4.470 -0.000 0.000 0.223 155 S C 1.928 176.543 174.600 0.024 0.000 1.039 155 S CA 2.004 60.193 58.200 -0.017 0.000 1.042 155 S CB -0.598 62.601 63.200 -0.003 0.000 0.915 155 S HN 0.438 nan 8.310 nan 0.000 0.439 156 L N 1.944 123.208 121.223 0.068 0.000 2.021 156 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 156 L C 1.964 178.879 176.870 0.076 0.000 1.074 156 L CA 1.738 56.633 54.840 0.092 0.000 0.760 156 L CB -0.811 41.342 42.059 0.156 0.000 0.889 156 L HN 0.325 nan 8.230 nan 0.000 0.433 157 L N -0.929 120.362 121.223 0.112 0.000 2.141 157 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 157 L C 2.425 179.357 176.870 0.104 0.000 1.094 157 L CA 1.256 56.170 54.840 0.124 0.000 0.763 157 L CB -0.543 41.662 42.059 0.242 0.000 0.908 157 L HN 0.382 nan 8.230 nan 0.000 0.437 158 E N 0.110 120.344 120.200 0.057 0.000 2.274 158 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 158 E C 2.194 178.813 176.600 0.031 0.000 0.996 158 E CA 0.854 57.274 56.400 0.032 0.000 0.840 158 E CB -0.020 29.636 29.700 -0.074 0.000 0.772 158 E HN 0.478 nan 8.360 nan 0.000 0.491 159 A N 0.772 123.607 122.820 0.026 0.000 2.021 159 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 159 A C 1.895 179.483 177.584 0.008 0.000 1.163 159 A CA 0.497 52.550 52.037 0.027 0.000 0.676 159 A CB -0.082 18.942 19.000 0.040 0.000 0.818 159 A HN 0.121 nan 8.150 nan 0.000 0.453 160 L N -0.172 121.037 121.223 -0.024 0.000 2.611 160 L HA 0.085 4.425 4.340 -0.000 0.000 0.229 160 L C -0.371 176.467 176.870 -0.055 0.000 1.137 160 L CA -0.052 54.721 54.840 -0.113 0.000 0.901 160 L CB -0.214 41.725 42.059 -0.199 0.000 1.098 160 L HN 0.293 nan 8.230 nan 0.000 0.456 161 D N -0.378 120.031 120.400 0.015 0.000 2.751 161 D HA -0.162 4.478 4.640 -0.000 0.000 0.233 161 D C 0.766 177.122 176.300 0.094 0.000 1.149 161 D CA 0.622 54.656 54.000 0.057 0.000 0.682 161 D CB -1.198 39.632 40.800 0.050 0.000 1.068 161 D HN 0.175 nan 8.370 nan 0.000 0.429 162 V N -0.776 119.191 119.914 0.087 0.000 3.432 162 V HA -0.018 4.102 4.120 -0.000 0.000 0.298 162 V C 1.683 177.843 176.094 0.110 0.000 1.464 162 V CA 0.182 62.535 62.300 0.088 0.000 1.046 162 V CB 0.467 32.275 31.823 -0.025 0.000 0.887 162 V HN 0.275 nan 8.190 nan 0.000 0.441 163 H N 1.942 121.044 119.070 0.053 0.000 2.456 163 H HA -0.046 4.510 4.556 -0.000 0.000 0.296 163 H C 2.135 177.504 175.328 0.069 0.000 1.079 163 H CA 1.561 57.647 56.048 0.063 0.000 1.322 163 H CB 0.161 29.956 29.762 0.056 0.000 1.388 163 H HN 0.385 nan 8.280 nan 0.000 0.538 164 A N 0.164 123.013 122.820 0.049 0.000 1.986 164 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 164 A C 2.161 179.732 177.584 -0.022 0.000 1.171 164 A CA 2.044 54.089 52.037 0.013 0.000 0.640 164 A CB -0.625 18.411 19.000 0.059 0.000 0.811 164 A HN 0.603 nan 8.150 nan 0.000 0.451 165 D N -0.295 120.112 120.400 0.012 0.000 2.117 165 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 165 D C 1.692 177.974 176.300 -0.029 0.000 0.982 165 D CA 1.199 55.227 54.000 0.046 0.000 0.828 165 D CB -0.196 40.667 40.800 0.105 0.000 0.967 165 D HN 0.504 nan 8.370 nan 0.000 0.464 166 I N 0.367 120.852 120.570 -0.142 0.000 2.394 166 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 166 I C 1.559 177.571 176.117 -0.175 0.000 1.136 166 I CA 0.742 61.944 61.300 -0.164 0.000 1.425 166 I CB -0.163 37.686 38.000 -0.252 0.000 1.079 166 I HN -0.029 nan 8.210 nan 0.000 0.425 167 D N 0.659 120.918 120.400 -0.234 0.000 2.178 167 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 167 D C 2.184 178.457 176.300 -0.044 0.000 0.980 167 D CA 0.965 54.901 54.000 -0.107 0.000 0.842 167 D CB -0.214 40.552 40.800 -0.057 0.000 0.948 167 D HN 0.263 nan 8.370 nan 0.000 0.472 168 R N 0.579 121.058 120.500 -0.036 0.000 2.066 168 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 168 R C 1.726 178.020 176.300 -0.010 0.000 1.131 168 R CA 1.389 57.482 56.100 -0.013 0.000 0.955 168 R CB -0.102 30.198 30.300 -0.001 0.000 0.851 168 R HN 0.055 nan 8.270 nan 0.000 0.432 169 A N 0.274 123.089 122.820 -0.009 0.000 2.259 169 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 169 A C 0.564 178.148 177.584 0.000 0.000 1.201 169 A CA 0.504 52.541 52.037 0.001 0.000 0.824 169 A CB -0.046 18.963 19.000 0.015 0.000 0.838 169 A HN 0.325 nan 8.150 nan 0.000 0.485 170 D N 0.955 121.351 120.400 -0.006 0.000 3.060 170 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 170 D C -0.477 175.825 176.300 0.004 0.000 1.274 170 D CA 0.187 54.186 54.000 -0.001 0.000 0.864 170 D CB -0.382 40.418 40.800 -0.000 0.000 1.073 170 D HN 0.508 nan 8.370 nan 0.000 0.473 171 E N -0.193 120.012 120.200 0.008 0.000 2.294 171 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 171 E C -0.641 175.977 176.600 0.030 0.000 0.896 171 E CA -0.671 55.739 56.400 0.018 0.000 0.802 171 E CB 1.441 31.151 29.700 0.016 0.000 1.267 171 E HN 0.164 nan 8.360 nan 0.000 0.406 172 T N 0.145 114.728 114.554 0.048 0.000 2.909 172 T HA 0.387 4.737 4.350 -0.000 0.000 0.286 172 T C -0.064 174.714 174.700 0.130 0.000 1.002 172 T CA -0.849 61.310 62.100 0.098 0.000 1.074 172 T CB 1.622 70.567 68.868 0.127 0.000 0.984 172 T HN 0.292 nan 8.240 nan 0.000 0.495 173 K N 2.907 123.386 120.400 0.133 0.000 2.235 173 K HA 0.435 4.755 4.320 -0.000 0.000 0.266 173 K C -0.752 175.885 176.600 0.062 0.000 0.980 173 K CA -0.840 55.495 56.287 0.080 0.000 0.849 173 K CB 0.777 33.301 32.500 0.042 0.000 1.098 173 K HN 0.691 nan 8.250 nan 0.000 0.445 174 I N 5.692 126.257 120.570 -0.007 0.000 2.281 174 I HA 0.091 4.261 4.170 -0.000 0.000 0.293 174 I C 0.174 176.222 176.117 -0.115 0.000 1.085 174 I CA -0.480 60.723 61.300 -0.161 0.000 1.257 174 I CB 0.773 38.666 38.000 -0.178 0.000 1.430 174 I HN 0.532 nan 8.210 nan 0.000 0.489 175 K N 4.390 124.720 120.400 -0.117 0.000 2.494 175 K HA 0.233 4.553 4.320 -0.000 0.000 0.273 175 K C 0.247 176.805 176.600 -0.071 0.000 0.970 175 K CA -0.209 56.033 56.287 -0.075 0.000 0.963 175 K CB 0.485 32.946 32.500 -0.064 0.000 0.913 175 K HN 0.670 nan 8.250 nan 0.000 0.502 176 A N 1.587 124.379 122.820 -0.047 0.000 2.309 176 A HA 0.660 4.980 4.320 -0.000 0.000 0.298 176 A C 0.349 177.910 177.584 -0.039 0.000 1.165 176 A CA 0.354 52.367 52.037 -0.041 0.000 0.821 176 A CB 0.430 19.413 19.000 -0.029 0.000 1.102 176 A HN 0.805 nan 8.150 nan 0.000 0.500 177 G N 0.822 109.599 108.800 -0.039 0.000 2.497 177 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 177 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 177 G C 0.046 174.921 174.900 -0.041 0.000 1.288 177 G CA -0.126 44.953 45.100 -0.035 0.000 0.899 177 G HN 0.740 nan 8.290 nan 0.000 0.608 178 Q N -0.048 119.731 119.800 -0.035 0.000 2.515 178 Q HA 0.053 4.393 4.340 -0.000 0.000 0.212 178 Q C 2.561 178.537 176.000 -0.040 0.000 0.970 178 Q CA 0.989 56.770 55.803 -0.036 0.000 0.941 178 Q CB -0.101 28.620 28.738 -0.030 0.000 0.998 178 Q HN 0.978 nan 8.270 nan 0.000 0.518 179 G N 0.778 109.552 108.800 -0.043 0.000 2.475 179 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 179 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 179 G C 1.373 176.246 174.900 -0.045 0.000 1.125 179 G CA 1.119 46.193 45.100 -0.043 0.000 0.755 179 G HN 0.414 nan 8.290 nan 0.000 0.565 180 S N 1.147 116.812 115.700 -0.058 0.000 2.381 180 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 180 S C 2.600 177.172 174.600 -0.046 0.000 1.052 180 S CA 2.071 60.229 58.200 -0.070 0.000 1.068 180 S CB -0.545 62.605 63.200 -0.082 0.000 0.918 180 S HN 0.730 nan 8.310 nan 0.000 0.448 181 A N 0.607 123.404 122.820 -0.038 0.000 2.172 181 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 181 A C 2.013 179.584 177.584 -0.022 0.000 1.154 181 A CA 0.743 52.764 52.037 -0.026 0.000 0.701 181 A CB -0.298 18.688 19.000 -0.024 0.000 0.789 181 A HN 0.669 nan 8.150 nan 0.000 0.465 182 R N -1.573 118.911 120.500 -0.025 0.000 2.509 182 R HA 0.301 4.641 4.340 -0.000 0.000 0.300 182 R C 0.949 177.242 176.300 -0.013 0.000 0.985 182 R CA 0.447 56.534 56.100 -0.022 0.000 1.092 182 R CB 0.291 30.571 30.300 -0.033 0.000 1.237 182 R HN 0.558 nan 8.270 nan 0.000 0.546 183 G N 1.916 110.711 108.800 -0.008 0.000 2.141 183 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.231 183 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.231 183 G C 0.372 175.282 174.900 0.017 0.000 0.984 183 G CA -0.326 44.780 45.100 0.010 0.000 0.660 183 G HN 0.326 nan 8.290 nan 0.000 0.525 184 R N 0.045 120.543 120.500 -0.004 0.000 2.935 184 R HA 0.329 4.669 4.340 -0.000 0.000 0.354 184 R C 1.709 177.992 176.300 -0.029 0.000 1.206 184 R CA 0.040 56.141 56.100 0.001 0.000 1.082 184 R CB 0.356 30.649 30.300 -0.011 0.000 1.431 184 R HN 0.324 nan 8.270 nan 0.000 0.582 185 K N 0.453 120.817 120.400 -0.060 0.000 2.057 185 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 185 K C -0.184 176.201 176.600 -0.357 0.000 1.049 185 K CA 1.434 57.575 56.287 -0.243 0.000 0.931 185 K CB 0.176 32.457 32.500 -0.365 0.000 0.714 185 K HN 0.111 nan 8.250 nan 0.000 0.440 186 Y N -0.351 119.946 120.300 -0.005 0.000 2.534 186 Y HA 0.358 4.908 4.550 -0.000 0.000 0.329 186 Y C -0.160 175.738 175.900 -0.004 0.000 1.154 186 Y CA -0.983 57.115 58.100 -0.004 0.000 1.192 186 Y CB 1.518 39.977 38.460 -0.002 0.000 1.275 186 Y HN 0.020 nan 8.280 nan 0.000 0.491 187 R N 0.820 121.431 120.500 0.184 0.000 2.634 187 R HA 0.646 4.986 4.340 -0.000 0.000 0.263 187 R C -2.017 174.332 176.300 0.081 0.000 1.060 187 R CA -1.010 55.147 56.100 0.095 0.000 0.898 187 R CB 1.508 31.837 30.300 0.049 0.000 1.253 187 R HN 0.826 nan 8.270 nan 0.000 0.461 188 R N 1.594 122.125 120.500 0.052 0.000 2.707 188 R HA 0.662 5.002 4.340 -0.000 0.000 0.272 188 R C -2.690 173.621 176.300 0.018 0.000 1.011 188 R CA -2.078 54.044 56.100 0.035 0.000 0.893 188 R CB 1.602 31.921 30.300 0.031 0.000 1.233 188 R HN 0.505 nan 8.270 nan 0.000 0.464 189 P HA 0.068 nan 4.420 nan 0.000 0.267 189 P C -0.928 176.373 177.300 0.001 0.000 1.200 189 P CA -0.095 62.999 63.100 -0.011 0.000 0.772 189 P CB 0.669 32.354 31.700 -0.024 0.000 0.855 190 A N 1.905 124.722 122.820 -0.004 0.000 2.328 190 A HA 0.512 4.832 4.320 -0.000 0.000 0.284 190 A C 0.911 178.538 177.584 0.072 0.000 1.160 190 A CA 0.098 52.155 52.037 0.034 0.000 0.818 190 A CB 0.086 19.110 19.000 0.039 0.000 1.087 190 A HN 0.595 nan 8.150 nan 0.000 0.504 191 S N 2.965 118.730 115.700 0.109 0.000 4.213 191 S HA 0.563 5.033 4.470 -0.000 0.000 0.198 191 S C 0.293 174.959 174.600 0.110 0.000 0.970 191 S CA -0.353 57.943 58.200 0.160 0.000 1.707 191 S CB -0.611 62.643 63.200 0.090 0.000 0.685 191 S HN 0.554 nan 8.310 nan 0.000 0.736 192 I N 2.264 122.821 120.570 -0.022 0.000 2.474 192 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 192 I C -0.681 175.283 176.117 -0.255 0.000 1.048 192 I CA -0.560 60.581 61.300 -0.265 0.000 1.383 192 I CB 1.095 38.789 38.000 -0.510 0.000 1.412 192 I HN 0.397 nan 8.210 nan 0.000 0.531 193 L N 7.726 128.737 121.223 -0.355 0.000 2.265 193 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 193 L C -1.198 175.445 176.870 -0.379 0.000 1.033 193 L CA 0.254 54.956 54.840 -0.230 0.000 0.814 193 L CB 0.213 42.147 42.059 -0.208 0.000 1.203 193 L HN 0.223 nan 8.230 nan 0.000 0.423 194 F N 5.230 125.107 119.950 -0.120 0.000 2.391 194 F HA 0.466 4.993 4.527 -0.000 0.000 0.359 194 F C 0.091 175.810 175.800 -0.135 0.000 1.122 194 F CA -0.610 57.317 58.000 -0.121 0.000 1.120 194 F CB 1.326 40.352 39.000 0.042 0.000 1.142 194 F HN 0.134 nan 8.300 nan 0.000 0.483 195 V N 3.473 123.304 119.914 -0.139 0.000 2.347 195 V HA 0.460 4.580 4.120 -0.000 0.000 0.280 195 V C 0.253 176.357 176.094 0.017 0.000 1.021 195 V CA -0.589 61.618 62.300 -0.155 0.000 0.847 195 V CB 0.994 32.522 31.823 -0.491 0.000 0.990 195 V HN 0.916 nan 8.190 nan 0.000 0.444 196 T N 1.125 115.740 114.554 0.102 0.000 2.797 196 T HA 0.447 4.797 4.350 -0.000 0.000 0.267 196 T C 0.883 175.654 174.700 0.118 0.000 0.986 196 T CA 0.203 62.398 62.100 0.158 0.000 0.999 196 T CB 1.750 70.729 68.868 0.184 0.000 1.508 196 T HN 0.433 nan 8.240 nan 0.000 0.595 197 S N -1.340 114.426 115.700 0.111 0.000 2.830 197 S HA 0.144 4.614 4.470 -0.000 0.000 0.249 197 S C 0.975 175.612 174.600 0.062 0.000 1.084 197 S CA 0.128 58.380 58.200 0.088 0.000 0.852 197 S CB -0.231 63.023 63.200 0.091 0.000 0.802 197 S HN 0.631 nan 8.310 nan 0.000 0.481 198 D N 1.191 121.624 120.400 0.054 0.000 2.259 198 D HA 0.259 4.899 4.640 -0.000 0.000 0.216 198 D C 0.105 176.421 176.300 0.026 0.000 0.961 198 D CA 0.808 54.829 54.000 0.035 0.000 0.878 198 D CB 0.413 41.229 40.800 0.027 0.000 1.009 198 D HN 0.572 nan 8.370 nan 0.000 0.490 199 E N -0.442 119.773 120.200 0.025 0.000 2.401 199 E HA 0.332 4.682 4.350 -0.000 0.000 0.280 199 E C -2.820 173.790 176.600 0.018 0.000 1.039 199 E CA -1.752 54.656 56.400 0.014 0.000 0.814 199 E CB 2.252 31.951 29.700 -0.003 0.000 1.275 199 E HN -0.221 nan 8.360 nan 0.000 0.448 200 P HA -0.048 nan 4.420 nan 0.000 0.267 200 P C -0.450 176.843 177.300 -0.013 0.000 1.200 200 P CA -0.090 63.022 63.100 0.020 0.000 0.772 200 P CB 0.536 32.243 31.700 0.012 0.000 0.855 201 S N 1.738 117.432 115.700 -0.010 0.000 2.465 201 S HA 0.027 4.497 4.470 -0.000 0.000 0.307 201 S C 1.113 175.622 174.600 -0.151 0.000 1.187 201 S CA -0.063 58.062 58.200 -0.124 0.000 1.141 201 S CB -0.933 62.166 63.200 -0.169 0.000 1.108 201 S HN 0.371 nan 8.310 nan 0.000 0.525 202 T N 5.034 119.504 114.554 -0.140 0.000 2.833 202 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 202 T C 2.113 176.722 174.700 -0.151 0.000 1.054 202 T CA 1.368 63.397 62.100 -0.118 0.000 1.135 202 T CB -0.372 68.438 68.868 -0.097 0.000 0.869 202 T HN 0.780 nan 8.240 nan 0.000 0.466 203 A N 1.055 123.747 122.820 -0.214 0.000 1.969 203 A HA 0.298 4.618 4.320 -0.000 0.000 0.218 203 A C 2.468 179.911 177.584 -0.234 0.000 1.169 203 A CA 1.576 53.480 52.037 -0.222 0.000 0.635 203 A CB -0.656 18.174 19.000 -0.283 0.000 0.810 203 A HN 0.521 nan 8.150 nan 0.000 0.445 204 A N 0.173 122.795 122.820 -0.331 0.000 2.063 204 A HA 0.104 4.424 4.320 -0.000 0.000 0.211 204 A C 2.079 179.489 177.584 -0.291 0.000 1.177 204 A CA 0.789 52.545 52.037 -0.469 0.000 0.759 204 A CB -0.357 17.943 19.000 -1.167 0.000 0.857 204 A HN 0.637 nan 8.150 nan 0.000 0.468 205 R N 0.408 120.799 120.500 -0.181 0.000 2.113 205 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 205 R C 1.428 177.707 176.300 -0.036 0.000 1.142 205 R CA 2.184 58.242 56.100 -0.069 0.000 0.953 205 R CB -0.840 29.430 30.300 -0.050 0.000 0.860 205 R HN 0.364 nan 8.270 nan 0.000 0.438 206 N N 0.351 119.022 118.700 -0.049 0.000 2.609 206 N HA 0.043 4.783 4.740 -0.000 0.000 0.190 206 N C -0.177 175.331 175.510 -0.003 0.000 1.157 206 N CA 0.151 53.187 53.050 -0.024 0.000 0.918 206 N CB -0.023 38.447 38.487 -0.029 0.000 0.978 206 N HN 0.212 nan 8.380 nan 0.000 0.448 207 L N 0.927 122.154 121.223 0.006 0.000 2.453 207 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 207 L C 0.594 177.501 176.870 0.063 0.000 1.182 207 L CA -0.778 54.094 54.840 0.053 0.000 0.858 207 L CB 0.397 42.519 42.059 0.104 0.000 1.120 207 L HN 0.101 nan 8.230 nan 0.000 0.474 208 A N 3.035 125.884 122.820 0.049 0.000 2.573 208 A HA 0.318 4.638 4.320 -0.000 0.000 0.250 208 A C 1.353 178.965 177.584 0.047 0.000 1.049 208 A CA 0.594 52.650 52.037 0.033 0.000 0.767 208 A CB -0.512 18.497 19.000 0.016 0.000 0.965 208 A HN 1.179 nan 8.150 nan 0.000 0.514 209 G N 1.106 109.932 108.800 0.043 0.000 2.175 209 G HA2 0.077 4.037 3.960 -0.000 0.000 0.265 209 G HA3 0.077 4.037 3.960 -0.000 0.000 0.265 209 G C 0.614 175.563 174.900 0.082 0.000 0.979 209 G CA 0.806 45.938 45.100 0.052 0.000 0.663 209 G HN 2.212 nan 8.290 nan 0.000 0.533 210 A N -0.494 122.392 122.820 0.111 0.000 2.322 210 A HA 0.646 4.966 4.320 -0.000 0.000 0.269 210 A C -0.050 177.620 177.584 0.143 0.000 1.094 210 A CA -0.009 52.138 52.037 0.182 0.000 0.807 210 A CB 0.695 19.886 19.000 0.318 0.000 1.047 210 A HN 0.238 nan 8.150 nan 0.000 0.487 211 D N 0.160 120.664 120.400 0.173 0.000 2.879 211 D HA 0.459 5.099 4.640 -0.000 0.000 0.236 211 D C -1.003 175.399 176.300 0.170 0.000 1.171 211 D CA -0.026 54.044 54.000 0.117 0.000 0.868 211 D CB 2.098 42.935 40.800 0.063 0.000 1.598 211 D HN 0.519 nan 8.370 nan 0.000 0.497 212 V N -0.989 118.996 119.914 0.118 0.000 2.555 212 V HA 1.006 5.126 4.120 -0.000 0.000 0.302 212 V C -0.435 175.697 176.094 0.065 0.000 1.038 212 V CA -0.478 61.898 62.300 0.127 0.000 0.887 212 V CB 1.265 33.133 31.823 0.076 0.000 0.991 212 V HN 0.695 nan 8.190 nan 0.000 0.434 213 A N 2.940 125.792 122.820 0.053 0.000 2.564 213 A HA 0.928 5.248 4.320 -0.000 0.000 0.288 213 A C -0.296 177.301 177.584 0.023 0.000 1.164 213 A CA -0.679 51.369 52.037 0.018 0.000 0.712 213 A CB 1.899 20.890 19.000 -0.015 0.000 1.303 213 A HN 0.913 nan 8.150 nan 0.000 0.418 214 T N 0.327 114.893 114.554 0.020 0.000 2.856 214 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 214 T C 1.354 176.077 174.700 0.038 0.000 1.008 214 T CA 0.362 62.483 62.100 0.035 0.000 0.997 214 T CB 1.525 70.414 68.868 0.035 0.000 0.992 214 T HN 1.320 nan 8.240 nan 0.000 0.454 215 A N 2.394 125.253 122.820 0.065 0.000 1.958 215 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 215 A C 2.394 180.022 177.584 0.073 0.000 1.178 215 A CA 2.582 54.675 52.037 0.094 0.000 0.642 215 A CB -0.954 18.125 19.000 0.131 0.000 0.816 215 A HN 0.894 nan 8.150 nan 0.000 0.453 216 S N 0.180 115.913 115.700 0.055 0.000 2.428 216 S HA -0.120 4.350 4.470 -0.000 0.000 0.230 216 S C 1.187 175.806 174.600 0.031 0.000 1.014 216 S CA 1.181 59.407 58.200 0.042 0.000 0.957 216 S CB -0.297 62.925 63.200 0.036 0.000 0.784 216 S HN 0.849 nan 8.310 nan 0.000 0.499 217 E N 0.401 120.617 120.200 0.027 0.000 2.876 217 E HA 0.420 4.770 4.350 -0.000 0.000 0.208 217 E C -0.144 176.464 176.600 0.013 0.000 0.981 217 E CA -0.492 55.919 56.400 0.018 0.000 1.174 217 E CB 0.388 30.098 29.700 0.016 0.000 1.047 217 E HN 0.243 nan 8.360 nan 0.000 0.477 218 V N 2.496 122.418 119.914 0.014 0.000 2.740 218 V HA 0.147 4.267 4.120 -0.000 0.000 0.303 218 V C -0.483 175.610 176.094 -0.000 0.000 1.054 218 V CA 0.070 62.370 62.300 -0.000 0.000 1.106 218 V CB 0.400 32.215 31.823 -0.014 0.000 0.957 218 V HN 0.583 nan 8.190 nan 0.000 0.486 219 N N 3.074 121.770 118.700 -0.006 0.000 3.002 219 N HA 0.432 5.172 4.740 -0.000 0.000 0.331 219 N C 0.556 176.060 175.510 -0.010 0.000 1.384 219 N CA -0.071 52.975 53.050 -0.005 0.000 0.780 219 N CB 0.788 39.274 38.487 -0.002 0.000 1.492 219 N HN 0.397 nan 8.380 nan 0.000 0.608 220 T N -0.555 113.994 114.554 -0.009 0.000 2.788 220 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 220 T C 1.141 175.838 174.700 -0.005 0.000 1.044 220 T CA 1.351 63.446 62.100 -0.009 0.000 1.139 220 T CB -0.328 68.535 68.868 -0.007 0.000 0.867 220 T HN 0.478 nan 8.240 nan 0.000 0.454 221 E N 1.190 121.389 120.200 -0.002 0.000 2.031 221 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 221 E C 2.109 178.709 176.600 0.001 0.000 0.994 221 E CA 1.630 58.031 56.400 0.002 0.000 0.800 221 E CB -0.173 29.530 29.700 0.004 0.000 0.752 221 E HN 0.698 nan 8.360 nan 0.000 0.447 222 D N 0.466 120.863 120.400 -0.004 0.000 2.178 222 D HA -0.163 4.477 4.640 -0.000 0.000 0.202 222 D C 1.792 178.079 176.300 -0.022 0.000 0.974 222 D CA 0.506 54.500 54.000 -0.011 0.000 0.841 222 D CB -0.244 40.546 40.800 -0.018 0.000 0.953 222 D HN 0.065 nan 8.370 nan 0.000 0.478 223 L N 0.164 121.373 121.223 -0.022 0.000 2.109 223 L HA 0.234 4.574 4.340 -0.000 0.000 0.207 223 L C 1.062 177.930 176.870 -0.003 0.000 1.086 223 L CA 0.923 55.749 54.840 -0.023 0.000 0.760 223 L CB -0.766 41.281 42.059 -0.019 0.000 0.910 223 L HN 0.194 nan 8.230 nan 0.000 0.437 224 A N 0.239 123.062 122.820 0.004 0.000 3.082 224 A HA 0.504 4.824 4.320 -0.000 0.000 0.328 224 A C -2.483 175.111 177.584 0.017 0.000 1.089 224 A CA -1.052 50.995 52.037 0.017 0.000 0.802 224 A CB -0.126 18.880 19.000 0.010 0.000 1.138 224 A HN -0.034 nan 8.150 nan 0.000 0.474 225 P HA 0.148 nan 4.420 nan 0.000 0.264 225 P C 1.036 178.343 177.300 0.012 0.000 1.193 225 P CA 1.945 65.056 63.100 0.018 0.000 0.763 225 P CB 0.782 32.497 31.700 0.025 0.000 0.810 226 G N 2.959 111.764 108.800 0.008 0.000 2.153 226 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 226 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 226 G C 0.852 175.755 174.900 0.005 0.000 0.994 226 G CA 0.481 45.584 45.100 0.005 0.000 0.698 226 G HN 1.031 nan 8.290 nan 0.000 0.521 227 G N -1.710 107.093 108.800 0.006 0.000 2.148 227 G HA2 0.168 4.128 3.960 -0.000 0.000 0.254 227 G HA3 0.168 4.128 3.960 -0.000 0.000 0.254 227 G C 0.619 175.524 174.900 0.008 0.000 0.981 227 G CA 1.247 46.350 45.100 0.006 0.000 0.670 227 G HN 2.339 nan 8.290 nan 0.000 0.528 228 A N 0.742 123.569 122.820 0.011 0.000 2.260 228 A HA 0.760 5.080 4.320 -0.000 0.000 0.312 228 A C -1.687 175.913 177.584 0.027 0.000 1.321 228 A CA -1.317 50.730 52.037 0.016 0.000 0.928 228 A CB 0.956 19.962 19.000 0.011 0.000 1.158 228 A HN 0.164 nan 8.150 nan 0.000 0.542 229 P HA 0.378 nan 4.420 nan 0.000 0.272 229 P C 0.670 178.002 177.300 0.052 0.000 1.230 229 P CA 1.144 64.262 63.100 0.030 0.000 0.788 229 P CB 0.689 32.401 31.700 0.021 0.000 0.949 230 G N 0.555 109.386 108.800 0.052 0.000 2.520 230 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.264 230 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.264 230 G C -0.254 174.707 174.900 0.102 0.000 1.140 230 G CA -0.626 44.515 45.100 0.068 0.000 1.012 230 G HN 0.700 nan 8.290 nan 0.000 0.511 231 R N 0.711 121.236 120.500 0.040 0.000 2.265 231 R HA 0.517 4.857 4.340 -0.000 0.000 0.319 231 R C 0.651 176.719 176.300 -0.386 0.000 1.006 231 R CA -1.114 54.973 56.100 -0.021 0.000 0.880 231 R CB 0.484 30.807 30.300 0.038 0.000 1.077 231 R HN 0.457 nan 8.270 nan 0.000 0.454 232 L N 4.966 125.593 121.223 -0.993 0.000 2.825 232 L HA 0.010 4.350 4.340 -0.000 0.000 0.278 232 L C -0.952 175.582 176.870 -0.560 0.000 1.125 232 L CA 1.424 55.773 54.840 -0.819 0.000 1.023 232 L CB -0.082 41.375 42.059 -1.004 0.000 1.377 232 L HN 0.654 nan 8.230 nan 0.000 0.471 233 T N 3.716 118.043 114.554 -0.377 0.000 2.940 233 T HA 0.607 4.957 4.350 -0.000 0.000 0.288 233 T C -0.703 173.807 174.700 -0.317 0.000 1.033 233 T CA -0.451 61.437 62.100 -0.354 0.000 1.033 233 T CB 2.102 70.832 68.868 -0.230 0.000 1.079 233 T HN 0.442 nan 8.240 nan 0.000 0.496 234 V N 2.879 122.527 119.914 -0.443 0.000 2.419 234 V HA 0.632 4.752 4.120 -0.000 0.000 0.287 234 V C -1.462 174.489 176.094 -0.239 0.000 1.017 234 V CA -0.745 61.362 62.300 -0.321 0.000 0.844 234 V CB -0.283 31.231 31.823 -0.516 0.000 1.011 234 V HN 0.711 nan 8.190 nan 0.000 0.429 235 F N 3.185 123.051 119.950 -0.141 0.000 2.348 235 F HA 0.655 5.182 4.527 0.000 0.000 0.308 235 F C 1.112 176.879 175.800 -0.057 0.000 1.175 235 F CA -0.194 57.773 58.000 -0.055 0.000 1.080 235 F CB 1.266 40.261 39.000 -0.008 0.000 1.341 235 F HN 0.421 nan 8.300 nan 0.000 0.518 236 T N 0.015 114.707 114.554 0.229 0.000 2.855 236 T HA 0.197 4.547 4.350 -0.000 0.000 0.281 236 T C 0.786 175.573 174.700 0.146 0.000 1.007 236 T CA -0.436 61.759 62.100 0.159 0.000 1.009 236 T CB 1.429 70.409 68.868 0.187 0.000 0.983 236 T HN 0.657 nan 8.240 nan 0.000 0.455 237 E N 2.819 123.081 120.200 0.104 0.000 2.119 237 E HA -0.216 4.134 4.350 -0.000 0.000 0.221 237 E C 1.940 178.583 176.600 0.071 0.000 1.062 237 E CA 2.770 59.211 56.400 0.068 0.000 0.894 237 E CB -0.573 29.162 29.700 0.058 0.000 0.785 237 E HN 0.540 nan 8.360 nan 0.000 0.472 238 S N -0.136 115.615 115.700 0.086 0.000 2.368 238 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 238 S C 1.945 176.610 174.600 0.108 0.000 1.030 238 S CA 1.026 59.275 58.200 0.082 0.000 0.999 238 S CB -0.641 62.605 63.200 0.078 0.000 0.844 238 S HN 0.574 nan 8.310 nan 0.000 0.459 239 A N 1.925 124.836 122.820 0.151 0.000 1.859 239 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 239 A C 2.089 179.826 177.584 0.255 0.000 1.198 239 A CA 1.499 53.664 52.037 0.213 0.000 0.629 239 A CB -1.108 18.049 19.000 0.262 0.000 0.830 239 A HN 0.450 nan 8.150 nan 0.000 0.446 240 L N -0.942 120.420 121.223 0.232 0.000 2.064 240 L HA -0.330 4.010 4.340 -0.000 0.000 0.216 240 L C 2.901 179.802 176.870 0.052 0.000 1.077 240 L CA 1.775 56.647 54.840 0.054 0.000 0.766 240 L CB -0.410 41.592 42.059 -0.097 0.000 0.890 240 L HN 0.498 nan 8.230 nan 0.000 0.435 241 A N -1.066 121.789 122.820 0.059 0.000 1.929 241 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 241 A C 2.069 179.695 177.584 0.071 0.000 1.176 241 A CA 1.472 53.538 52.037 0.048 0.000 0.628 241 A CB -0.374 18.648 19.000 0.037 0.000 0.816 241 A HN 0.515 nan 8.150 nan 0.000 0.444 242 E N -0.423 119.833 120.200 0.093 0.000 2.028 242 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 242 E C 2.007 178.667 176.600 0.101 0.000 0.988 242 E CA 1.137 57.590 56.400 0.089 0.000 0.799 242 E CB -0.270 29.488 29.700 0.095 0.000 0.755 242 E HN 0.310 nan 8.360 nan 0.000 0.447 243 V N 1.647 121.651 119.914 0.151 0.000 2.313 243 V HA -0.375 3.745 4.120 -0.000 0.000 0.253 243 V C 2.381 178.538 176.094 0.104 0.000 1.070 243 V CA 2.029 64.426 62.300 0.161 0.000 1.057 243 V CB -0.816 31.184 31.823 0.296 0.000 0.653 243 V HN 0.381 nan 8.190 nan 0.000 0.450 244 A N -0.610 122.280 122.820 0.116 0.000 1.971 244 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 244 A C 2.008 179.621 177.584 0.049 0.000 1.182 244 A CA 2.366 54.456 52.037 0.089 0.000 0.649 244 A CB -0.483 18.561 19.000 0.074 0.000 0.818 244 A HN 0.739 nan 8.150 nan 0.000 0.458 245 E N -0.963 119.264 120.200 0.044 0.000 2.479 245 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 245 E C 0.589 177.201 176.600 0.021 0.000 1.049 245 E CA -0.424 55.993 56.400 0.029 0.000 0.870 245 E CB 0.220 29.938 29.700 0.029 0.000 0.944 245 E HN 0.410 nan 8.360 nan 0.000 0.492 246 R N 0.000 120.513 120.500 0.021 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.106 56.100 0.011 0.000 0.921 246 R CB 0.000 30.309 30.300 0.015 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535