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 3pde_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLINARLIAF EDQWVPALNA PLKQAILADS QDAQLAAAMT YSVLAGGKRL DATA SEQUENCE RPLLTVATMQ SLGVTFVPER HWRPVMALEL LHTYSLIHDD LPAMDNDALR DATA SEQUENCE RGEPTNHVKF GAGMATLAGD GLLTLAFQWL TATDLPATMQ AALVQALATA DATA SEQUENCE AGPSGMVAGQ AKDIQSEHVN LPLSQLRVLH KEKTGALLHY AVQAGLILGQ DATA SEQUENCE APEAQWPAYL QFADAFGLAF QIYDDILDVV SSXXXXXXXX XXXADEAKNT DATA SEQUENCE YPGKLGLIGA NQALIDTIHS GQAALQGLPT STQRDDLAAF FSYFDTERVN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 L N 1.463 122.692 121.223 0.010 0.000 2.334 2 L HA 0.623 4.963 4.340 0.000 0.000 0.273 2 L C 0.002 176.855 176.870 -0.029 0.000 1.013 2 L CA -1.096 53.742 54.840 -0.003 0.000 0.816 2 L CB 1.582 43.639 42.059 -0.004 0.000 1.278 2 L HN 0.812 nan 8.230 nan 0.000 0.431 3 I N 2.398 122.939 120.570 -0.048 0.000 2.588 3 I HA 0.011 4.181 4.170 0.000 0.000 0.283 3 I C 0.401 176.460 176.117 -0.098 0.000 1.119 3 I CA 0.020 61.255 61.300 -0.108 0.000 1.419 3 I CB 0.587 38.510 38.000 -0.128 0.000 1.394 3 I HN 0.645 nan 8.210 nan 0.000 0.562 4 N N 5.626 124.250 118.700 -0.125 0.000 2.513 4 N HA 0.077 4.817 4.740 0.000 0.000 0.268 4 N C 0.735 176.190 175.510 -0.091 0.000 1.180 4 N CA 0.631 53.627 53.050 -0.090 0.000 0.948 4 N CB 1.676 40.112 38.487 -0.085 0.000 1.083 4 N HN 0.805 nan 8.380 nan 0.000 0.455 5 A N 5.286 128.074 122.820 -0.053 0.000 1.986 5 A HA -0.209 4.111 4.320 0.000 0.000 0.220 5 A C 2.064 179.629 177.584 -0.033 0.000 1.171 5 A CA 1.369 53.383 52.037 -0.039 0.000 0.640 5 A CB -0.275 18.712 19.000 -0.021 0.000 0.811 5 A HN 0.862 nan 8.150 nan 0.000 0.451 6 R N -1.322 119.159 120.500 -0.031 0.000 2.105 6 R HA -0.127 4.213 4.340 0.000 0.000 0.239 6 R C 2.074 178.368 176.300 -0.011 0.000 1.135 6 R CA 1.466 57.563 56.100 -0.005 0.000 0.967 6 R CB -0.564 29.729 30.300 -0.012 0.000 0.861 6 R HN 0.495 nan 8.270 nan 0.000 0.442 7 L N 1.060 122.212 121.223 -0.119 0.000 2.072 7 L HA -0.028 4.312 4.340 0.000 0.000 0.205 7 L C 2.007 178.792 176.870 -0.142 0.000 1.079 7 L CA 1.389 56.080 54.840 -0.248 0.000 0.752 7 L CB -0.236 41.509 42.059 -0.522 0.000 0.906 7 L HN 0.095 nan 8.230 nan 0.000 0.436 8 I N -0.175 120.327 120.570 -0.113 0.000 2.118 8 I HA -0.374 3.796 4.170 0.000 0.000 0.241 8 I C 2.599 178.719 176.117 0.004 0.000 1.070 8 I CA 1.450 62.720 61.300 -0.050 0.000 1.327 8 I CB -0.714 37.261 38.000 -0.043 0.000 1.034 8 I HN 0.378 nan 8.210 nan 0.000 0.405 9 A N 0.450 123.283 122.820 0.021 0.000 1.908 9 A HA -0.277 4.043 4.320 0.000 0.000 0.218 9 A C 2.256 179.887 177.584 0.079 0.000 1.181 9 A CA 1.653 53.712 52.037 0.036 0.000 0.627 9 A CB -1.062 17.964 19.000 0.043 0.000 0.818 9 A HN 0.447 nan 8.150 nan 0.000 0.445 10 F N 1.356 121.316 119.950 0.015 0.000 2.075 10 F HA -0.223 4.304 4.527 0.000 0.000 0.297 10 F C 2.538 178.436 175.800 0.164 0.000 1.113 10 F CA 2.289 60.367 58.000 0.130 0.000 1.218 10 F CB -0.264 38.795 39.000 0.099 0.000 0.984 10 F HN 0.534 nan 8.300 nan 0.000 0.472 11 E N -0.762 119.591 120.200 0.255 0.000 2.106 11 E HA -0.229 4.121 4.350 0.000 0.000 0.192 11 E C 1.610 178.241 176.600 0.052 0.000 0.984 11 E CA 1.535 58.040 56.400 0.175 0.000 0.806 11 E CB -0.620 29.179 29.700 0.165 0.000 0.750 11 E HN 0.329 nan 8.360 nan 0.000 0.458 12 D N 0.794 121.197 120.400 0.005 0.000 2.144 12 D HA -0.183 4.457 4.640 0.000 0.000 0.199 12 D C 1.956 178.178 176.300 -0.131 0.000 0.984 12 D CA 1.205 55.178 54.000 -0.045 0.000 0.834 12 D CB -0.163 40.611 40.800 -0.043 0.000 0.955 12 D HN 0.384 nan 8.370 nan 0.000 0.465 13 Q N -1.181 118.482 119.800 -0.227 0.000 2.049 13 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 13 Q C 1.785 177.428 176.000 -0.595 0.000 0.971 13 Q CA 1.234 56.745 55.803 -0.486 0.000 0.833 13 Q CB -0.043 28.273 28.738 -0.703 0.000 0.896 13 Q HN 0.333 nan 8.270 nan 0.000 0.434 14 W N -0.855 120.254 121.300 -0.318 0.000 2.588 14 W HA 0.068 4.728 4.660 -0.000 0.000 0.277 14 W C 2.060 178.496 176.519 -0.138 0.000 1.221 14 W CA -0.105 57.052 57.345 -0.313 0.000 1.355 14 W CB 0.031 29.172 29.460 -0.531 0.000 1.083 14 W HN -0.052 nan 8.180 nan 0.000 0.581 15 V N 2.446 122.439 119.914 0.132 0.000 2.255 15 V HA -0.263 3.857 4.120 0.000 0.000 0.247 15 V C -0.288 175.861 176.094 0.091 0.000 1.051 15 V CA 2.181 64.554 62.300 0.122 0.000 1.018 15 V CB -2.107 29.778 31.823 0.104 0.000 0.641 15 V HN -0.022 nan 8.190 nan 0.000 0.445 16 P HA -0.081 nan 4.420 nan 0.000 0.219 16 P C 1.550 178.865 177.300 0.026 0.000 1.150 16 P CA 1.955 65.067 63.100 0.020 0.000 0.814 16 P CB -0.043 31.642 31.700 -0.025 0.000 0.787 17 A N 0.127 122.942 122.820 -0.008 0.000 1.930 17 A HA -0.085 4.235 4.320 0.000 0.000 0.217 17 A C 2.359 180.051 177.584 0.181 0.000 1.175 17 A CA 1.136 53.174 52.037 0.002 0.000 0.627 17 A CB -1.530 17.373 19.000 -0.162 0.000 0.815 17 A HN 0.113 nan 8.150 nan 0.000 0.443 18 L N -0.413 120.975 121.223 0.275 0.000 2.156 18 L HA -0.136 4.204 4.340 0.000 0.000 0.208 18 L C 2.151 179.339 176.870 0.530 0.000 1.095 18 L CA 0.910 56.031 54.840 0.469 0.000 0.770 18 L CB -0.488 41.747 42.059 0.295 0.000 0.914 18 L HN 0.336 nan 8.230 nan 0.000 0.439 19 N N 0.225 119.105 118.700 0.301 0.000 2.250 19 N HA -0.064 4.676 4.740 0.000 0.000 0.181 19 N C 1.923 177.561 175.510 0.213 0.000 1.017 19 N CA 1.261 54.467 53.050 0.259 0.000 0.866 19 N CB -0.208 38.374 38.487 0.158 0.000 0.985 19 N HN 0.237 nan 8.380 nan 0.000 0.429 20 A N 1.593 124.482 122.820 0.114 0.000 1.892 20 A HA -0.115 4.205 4.320 0.000 0.000 0.218 20 A C -0.345 177.209 177.584 -0.050 0.000 1.188 20 A CA 1.519 53.565 52.037 0.014 0.000 0.631 20 A CB -1.559 17.418 19.000 -0.038 0.000 0.822 20 A HN 0.277 nan 8.150 nan 0.000 0.447 21 P HA 0.131 nan 4.420 nan 0.000 0.249 21 P C 1.142 178.354 177.300 -0.147 0.000 1.229 21 P CA 0.095 62.938 63.100 -0.428 0.000 0.788 21 P CB 0.034 30.978 31.700 -1.260 0.000 1.072 22 L N 0.025 121.390 121.223 0.237 0.000 2.012 22 L HA -0.207 4.133 4.340 0.000 0.000 0.210 22 L C 2.560 179.631 176.870 0.334 0.000 1.073 22 L CA 1.729 56.867 54.840 0.496 0.000 0.748 22 L CB -0.623 41.708 42.059 0.453 0.000 0.891 22 L HN -0.029 nan 8.230 nan 0.000 0.431 23 K N -0.503 120.015 120.400 0.197 0.000 2.026 23 K HA -0.252 4.069 4.320 0.000 0.000 0.208 23 K C 2.303 178.984 176.600 0.136 0.000 1.048 23 K CA 1.431 57.812 56.287 0.156 0.000 0.929 23 K CB -0.130 32.436 32.500 0.110 0.000 0.713 23 K HN 0.179 nan 8.250 nan 0.000 0.439 24 Q N 0.462 120.312 119.800 0.082 0.000 2.096 24 Q HA -0.162 4.179 4.340 0.000 0.000 0.204 24 Q C 1.867 177.923 176.000 0.094 0.000 0.982 24 Q CA 1.891 57.724 55.803 0.051 0.000 0.850 24 Q CB -0.186 28.540 28.738 -0.019 0.000 0.901 24 Q HN 0.433 nan 8.270 nan 0.000 0.422 25 A N 0.682 123.583 122.820 0.135 0.000 1.873 25 A HA -0.127 4.194 4.320 0.000 0.000 0.215 25 A C 2.191 180.038 177.584 0.437 0.000 1.186 25 A CA 1.217 53.396 52.037 0.236 0.000 0.616 25 A CB -0.653 18.499 19.000 0.253 0.000 0.823 25 A HN 0.416 nan 8.150 nan 0.000 0.442 26 I N -0.877 119.977 120.570 0.473 0.000 2.179 26 I HA -0.239 3.931 4.170 0.000 0.000 0.242 26 I C 2.445 178.688 176.117 0.211 0.000 1.088 26 I CA 1.270 62.782 61.300 0.353 0.000 1.357 26 I CB -0.257 37.886 38.000 0.238 0.000 1.051 26 I HN 0.378 nan 8.210 nan 0.000 0.409 27 L N 1.129 122.451 121.223 0.166 0.000 2.046 27 L HA -0.146 4.194 4.340 0.000 0.000 0.208 27 L C 2.555 179.488 176.870 0.106 0.000 1.077 27 L CA 2.079 56.985 54.840 0.111 0.000 0.747 27 L CB -0.710 41.402 42.059 0.088 0.000 0.896 27 L HN 0.189 nan 8.230 nan 0.000 0.432 28 A N -1.228 121.665 122.820 0.120 0.000 1.972 28 A HA -0.186 4.134 4.320 0.000 0.000 0.219 28 A C 1.647 179.304 177.584 0.122 0.000 1.169 28 A CA 1.875 53.973 52.037 0.102 0.000 0.635 28 A CB -0.584 18.469 19.000 0.087 0.000 0.810 28 A HN 0.537 nan 8.150 nan 0.000 0.446 29 D N -0.276 120.230 120.400 0.177 0.000 2.342 29 D HA 0.205 4.845 4.640 0.000 0.000 0.221 29 D C -0.280 176.090 176.300 0.116 0.000 1.101 29 D CA 0.271 54.380 54.000 0.182 0.000 0.837 29 D CB 0.379 41.371 40.800 0.322 0.000 0.938 29 D HN 0.225 nan 8.370 nan 0.000 0.508 30 S N 0.169 115.922 115.700 0.089 0.000 2.568 30 S HA 0.356 4.826 4.470 0.000 0.000 0.302 30 S C 0.502 175.128 174.600 0.043 0.000 1.082 30 S CA -0.643 57.589 58.200 0.053 0.000 1.009 30 S CB 2.523 65.749 63.200 0.044 0.000 1.069 30 S HN -0.089 nan 8.310 nan 0.000 0.500 31 Q N 1.352 121.170 119.800 0.029 0.000 2.110 31 Q HA 0.316 4.656 4.340 0.000 0.000 0.232 31 Q C -1.237 174.773 176.000 0.017 0.000 0.810 31 Q CA 0.043 55.861 55.803 0.025 0.000 1.083 31 Q CB 0.652 29.404 28.738 0.023 0.000 1.193 31 Q HN 0.707 nan 8.270 nan 0.000 0.471 32 D N -1.069 119.339 120.400 0.014 0.000 2.890 32 D HA 0.471 5.111 4.640 0.000 0.000 0.233 32 D C 0.514 176.818 176.300 0.006 0.000 1.306 32 D CA -0.117 53.888 54.000 0.008 0.000 0.929 32 D CB 1.346 42.146 40.800 -0.001 0.000 1.512 32 D HN -0.018 nan 8.370 nan 0.000 0.568 33 A N 3.225 126.054 122.820 0.014 0.000 1.865 33 A HA -0.231 4.089 4.320 0.000 0.000 0.217 33 A C 1.874 179.462 177.584 0.008 0.000 1.191 33 A CA 1.944 53.993 52.037 0.019 0.000 0.623 33 A CB -0.595 18.422 19.000 0.028 0.000 0.826 33 A HN 0.635 nan 8.150 nan 0.000 0.444 34 Q N -1.020 118.781 119.800 0.002 0.000 2.123 34 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 34 Q C 1.886 177.807 176.000 -0.131 0.000 0.966 34 Q CA 1.476 57.268 55.803 -0.019 0.000 0.845 34 Q CB -0.361 28.391 28.738 0.022 0.000 0.907 34 Q HN 0.529 nan 8.270 nan 0.000 0.439 35 L N 0.211 121.377 121.223 -0.095 0.000 2.012 35 L HA -0.095 4.245 4.340 0.000 0.000 0.210 35 L C 2.116 178.915 176.870 -0.119 0.000 1.073 35 L CA 2.319 57.087 54.840 -0.121 0.000 0.748 35 L CB -1.119 40.903 42.059 -0.062 0.000 0.891 35 L HN 0.263 nan 8.230 nan 0.000 0.431 36 A N -0.442 122.343 122.820 -0.057 0.000 1.883 36 A HA -0.185 4.135 4.320 0.000 0.000 0.217 36 A C 2.451 180.020 177.584 -0.025 0.000 1.186 36 A CA 2.178 54.204 52.037 -0.019 0.000 0.624 36 A CB -1.302 17.711 19.000 0.021 0.000 0.822 36 A HN 0.609 nan 8.150 nan 0.000 0.444 37 A N -0.480 122.314 122.820 -0.043 0.000 1.933 37 A HA 0.202 4.522 4.320 0.000 0.000 0.218 37 A C 2.464 179.976 177.584 -0.121 0.000 1.175 37 A CA 2.009 54.045 52.037 -0.002 0.000 0.628 37 A CB -0.865 18.180 19.000 0.075 0.000 0.814 37 A HN 1.035 nan 8.150 nan 0.000 0.444 38 A N -0.592 121.921 122.820 -0.512 0.000 1.897 38 A HA -0.027 4.293 4.320 0.000 0.000 0.215 38 A C 2.245 179.709 177.584 -0.201 0.000 1.181 38 A CA 1.597 53.111 52.037 -0.871 0.000 0.620 38 A CB -0.494 17.820 19.000 -1.144 0.000 0.821 38 A HN 0.502 nan 8.150 nan 0.000 0.443 39 M N -0.699 118.824 119.600 -0.127 0.000 2.117 39 M HA -0.126 4.354 4.480 0.000 0.000 0.262 39 M C 2.189 178.510 176.300 0.035 0.000 1.065 39 M CA 1.982 57.262 55.300 -0.033 0.000 1.114 39 M CB -0.676 31.894 32.600 -0.051 0.000 1.361 39 M HN 0.419 nan 8.290 nan 0.000 0.408 40 T N -0.470 114.124 114.554 0.066 0.000 2.821 40 T HA -0.175 4.175 4.350 0.000 0.000 0.267 40 T C 1.503 176.297 174.700 0.158 0.000 1.046 40 T CA 1.135 63.305 62.100 0.116 0.000 1.139 40 T CB -0.461 68.484 68.868 0.129 0.000 0.871 40 T HN 0.372 nan 8.240 nan 0.000 0.454 41 Y N 2.403 122.755 120.300 0.088 0.000 2.081 41 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 41 Y C 2.610 178.581 175.900 0.118 0.000 1.163 41 Y CA 1.580 59.769 58.100 0.149 0.000 1.135 41 Y CB -0.661 37.983 38.460 0.306 0.000 0.970 41 Y HN 0.107 nan 8.280 nan 0.000 0.498 42 S N -0.762 114.955 115.700 0.027 0.000 2.383 42 S HA -0.139 4.332 4.470 0.000 0.000 0.227 42 S C 2.119 176.675 174.600 -0.073 0.000 1.026 42 S CA 1.191 59.338 58.200 -0.089 0.000 0.981 42 S CB -0.535 62.691 63.200 0.043 0.000 0.818 42 S HN 0.334 nan 8.310 nan 0.000 0.472 43 V N 1.878 121.787 119.914 -0.009 0.000 2.358 43 V HA -0.052 4.068 4.120 0.000 0.000 0.246 43 V C 1.914 178.021 176.094 0.023 0.000 1.047 43 V CA 1.393 63.704 62.300 0.018 0.000 1.035 43 V CB -0.537 31.320 31.823 0.058 0.000 0.658 43 V HN 0.444 nan 8.190 nan 0.000 0.452 44 L N -0.142 121.090 121.223 0.015 0.000 2.558 44 L HA 0.144 4.484 4.340 0.000 0.000 0.225 44 L C 2.540 179.388 176.870 -0.036 0.000 1.128 44 L CA 0.660 55.514 54.840 0.024 0.000 0.868 44 L CB -0.630 41.468 42.059 0.065 0.000 1.006 44 L HN 0.336 nan 8.230 nan 0.000 0.454 45 A N 0.398 123.133 122.820 -0.141 0.000 1.978 45 A HA 0.178 4.498 4.320 0.000 0.000 0.220 45 A C 1.293 178.829 177.584 -0.080 0.000 1.170 45 A CA 1.640 53.559 52.037 -0.197 0.000 0.636 45 A CB -0.286 18.498 19.000 -0.360 0.000 0.810 45 A HN 0.482 nan 8.150 nan 0.000 0.448 46 G N -4.289 104.488 108.800 -0.038 0.000 2.344 46 G HA2 0.583 4.543 3.960 0.000 0.000 0.282 46 G HA3 0.583 4.543 3.960 0.000 0.000 0.282 46 G C -0.169 174.748 174.900 0.029 0.000 1.281 46 G CA 0.133 45.235 45.100 0.004 0.000 0.877 46 G HN 2.042 nan 8.290 nan 0.000 0.494 47 G N -1.198 107.631 108.800 0.049 0.000 2.521 47 G HA2 0.375 4.335 3.960 0.000 0.000 0.589 47 G HA3 0.375 4.335 3.960 0.000 0.000 0.589 47 G C 0.105 175.046 174.900 0.068 0.000 1.501 47 G CA 0.338 45.484 45.100 0.077 0.000 0.887 47 G HN 0.818 nan 8.290 nan 0.000 0.654 48 K N 0.659 121.093 120.400 0.057 0.000 2.365 48 K HA 0.021 4.341 4.320 0.000 0.000 0.199 48 K C 1.334 177.948 176.600 0.024 0.000 1.045 48 K CA 0.530 56.825 56.287 0.014 0.000 0.962 48 K CB -0.054 32.411 32.500 -0.059 0.000 0.759 48 K HN 0.463 nan 8.250 nan 0.000 0.469 49 R N -0.079 120.448 120.500 0.044 0.000 3.641 49 R HA -0.202 4.138 4.340 0.000 0.000 0.286 49 R C 0.833 177.148 176.300 0.026 0.000 1.153 49 R CA 0.462 56.591 56.100 0.049 0.000 0.775 49 R CB -2.899 27.455 30.300 0.089 0.000 1.215 49 R HN 0.326 nan 8.270 nan 0.000 0.474 50 L N -0.193 121.014 121.223 -0.028 0.000 2.043 50 L HA -0.219 4.121 4.340 0.000 0.000 0.212 50 L C 2.576 179.433 176.870 -0.022 0.000 1.075 50 L CA 2.227 57.063 54.840 -0.006 0.000 0.752 50 L CB -0.301 41.735 42.059 -0.039 0.000 0.891 50 L HN 0.309 nan 8.230 nan 0.000 0.432 51 R N -0.173 120.254 120.500 -0.123 0.000 2.070 51 R HA -0.132 4.208 4.340 0.000 0.000 0.232 51 R C -0.338 175.900 176.300 -0.102 0.000 1.138 51 R CA 1.721 57.734 56.100 -0.145 0.000 0.936 51 R CB -1.543 28.645 30.300 -0.188 0.000 0.839 51 R HN 0.375 nan 8.270 nan 0.000 0.429 52 P HA -0.129 nan 4.420 nan 0.000 0.219 52 P C 1.249 178.516 177.300 -0.055 0.000 1.150 52 P CA 1.241 64.306 63.100 -0.058 0.000 0.814 52 P CB -0.006 31.677 31.700 -0.028 0.000 0.787 53 L N -0.935 120.317 121.223 0.047 0.000 2.046 53 L HA -0.156 4.184 4.340 0.000 0.000 0.208 53 L C 2.822 179.730 176.870 0.063 0.000 1.077 53 L CA 1.255 56.220 54.840 0.208 0.000 0.747 53 L CB -0.955 41.365 42.059 0.436 0.000 0.896 53 L HN -0.091 nan 8.230 nan 0.000 0.432 54 L N -0.877 120.259 121.223 -0.145 0.000 2.046 54 L HA -0.227 4.113 4.340 0.000 0.000 0.208 54 L C 2.625 179.228 176.870 -0.445 0.000 1.077 54 L CA 1.601 56.113 54.840 -0.546 0.000 0.747 54 L CB -0.693 41.040 42.059 -0.543 0.000 0.896 54 L HN 0.291 nan 8.230 nan 0.000 0.432 55 T N -0.820 113.542 114.554 -0.320 0.000 2.684 55 T HA -0.180 4.170 4.350 0.000 0.000 0.267 55 T C 1.929 176.443 174.700 -0.310 0.000 1.036 55 T CA 1.540 63.449 62.100 -0.319 0.000 1.148 55 T CB -0.286 68.433 68.868 -0.248 0.000 0.863 55 T HN 0.083 nan 8.240 nan 0.000 0.436 56 V N 1.635 121.374 119.914 -0.292 0.000 2.358 56 V HA -0.122 3.998 4.120 0.000 0.000 0.246 56 V C 2.889 178.815 176.094 -0.281 0.000 1.047 56 V CA 1.575 63.646 62.300 -0.383 0.000 1.035 56 V CB -1.199 30.156 31.823 -0.780 0.000 0.658 56 V HN 0.533 nan 8.190 nan 0.000 0.452 57 A N -0.234 122.443 122.820 -0.240 0.000 1.930 57 A HA -0.198 4.122 4.320 0.000 0.000 0.217 57 A C 2.392 179.756 177.584 -0.367 0.000 1.175 57 A CA 2.353 54.162 52.037 -0.380 0.000 0.627 57 A CB -0.870 17.622 19.000 -0.847 0.000 0.815 57 A HN 0.501 nan 8.150 nan 0.000 0.443 58 T N 0.114 114.420 114.554 -0.413 0.000 2.708 58 T HA -0.158 4.192 4.350 0.000 0.000 0.266 58 T C 1.965 176.447 174.700 -0.364 0.000 1.037 58 T CA 1.799 63.651 62.100 -0.413 0.000 1.146 58 T CB -0.320 68.253 68.868 -0.491 0.000 0.865 58 T HN 0.449 nan 8.240 nan 0.000 0.435 59 M N 0.901 120.311 119.600 -0.317 0.000 2.080 59 M HA -0.156 4.324 4.480 0.000 0.000 0.260 59 M C 2.613 178.815 176.300 -0.164 0.000 1.068 59 M CA 1.661 56.809 55.300 -0.255 0.000 1.109 59 M CB -0.455 31.998 32.600 -0.243 0.000 1.342 59 M HN 0.266 nan 8.290 nan 0.000 0.405 60 Q N -0.390 119.336 119.800 -0.123 0.000 2.167 60 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 60 Q C 2.144 178.124 176.000 -0.034 0.000 0.970 60 Q CA 1.829 57.616 55.803 -0.027 0.000 0.855 60 Q CB -0.238 28.540 28.738 0.067 0.000 0.911 60 Q HN 0.622 nan 8.270 nan 0.000 0.438 61 S N 0.035 115.686 115.700 -0.082 0.000 2.507 61 S HA -0.022 4.449 4.470 0.000 0.000 0.235 61 S C 1.583 176.171 174.600 -0.019 0.000 0.988 61 S CA 0.517 58.688 58.200 -0.048 0.000 0.944 61 S CB -0.096 63.077 63.200 -0.045 0.000 0.762 61 S HN 0.293 nan 8.310 nan 0.000 0.526 62 L N 0.675 121.851 121.223 -0.078 0.000 2.640 62 L HA 0.405 4.745 4.340 0.000 0.000 0.230 62 L C 1.636 178.485 176.870 -0.035 0.000 1.123 62 L CA 0.233 55.032 54.840 -0.069 0.000 0.900 62 L CB -0.231 41.735 42.059 -0.156 0.000 1.146 62 L HN 0.514 nan 8.230 nan 0.000 0.484 63 G N 0.629 109.417 108.800 -0.020 0.000 2.147 63 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 63 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 63 G C 0.010 174.913 174.900 0.006 0.000 1.005 63 G CA 0.079 45.181 45.100 0.003 0.000 0.713 63 G HN 0.124 nan 8.290 nan 0.000 0.515 64 V N 1.207 121.112 119.914 -0.015 0.000 2.370 64 V HA 0.525 4.645 4.120 0.000 0.000 0.283 64 V C 0.825 176.931 176.094 0.020 0.000 1.023 64 V CA -0.192 62.101 62.300 -0.012 0.000 0.857 64 V CB 1.677 33.461 31.823 -0.065 0.000 0.985 64 V HN 0.300 nan 8.190 nan 0.000 0.443 65 T N 6.076 120.675 114.554 0.074 0.000 2.814 65 T HA 0.248 4.598 4.350 0.000 0.000 0.297 65 T C -0.247 174.576 174.700 0.205 0.000 0.956 65 T CA 0.134 62.324 62.100 0.151 0.000 1.123 65 T CB 0.003 68.958 68.868 0.145 0.000 0.902 65 T HN 0.442 nan 8.240 nan 0.000 0.528 66 F N 5.020 125.039 119.950 0.116 0.000 2.543 66 F HA 0.368 4.895 4.527 0.000 0.000 0.375 66 F C -0.311 175.692 175.800 0.338 0.000 1.075 66 F CA -0.302 57.817 58.000 0.197 0.000 1.225 66 F CB 0.407 39.487 39.000 0.134 0.000 1.099 66 F HN 0.213 nan 8.300 nan 0.000 0.561 67 V N 9.478 129.415 119.914 0.039 0.000 2.376 67 V HA 0.200 4.320 4.120 0.000 0.000 0.287 67 V C -1.766 174.100 176.094 -0.381 0.000 1.015 67 V CA -1.355 60.888 62.300 -0.095 0.000 0.834 67 V CB 1.445 33.195 31.823 -0.122 0.000 1.001 67 V HN 0.649 nan 8.190 nan 0.000 0.428 68 P HA -0.135 nan 4.420 nan 0.000 0.216 68 P C 1.246 178.491 177.300 -0.091 0.000 1.153 68 P CA 1.145 64.218 63.100 -0.045 0.000 0.858 68 P CB 0.452 32.232 31.700 0.133 0.000 0.789 69 E N -1.182 118.944 120.200 -0.124 0.000 2.268 69 E HA -0.104 4.246 4.350 0.000 0.000 0.195 69 E C 1.964 178.458 176.600 -0.176 0.000 0.995 69 E CA 0.920 57.246 56.400 -0.124 0.000 0.836 69 E CB -0.289 29.346 29.700 -0.109 0.000 0.763 69 E HN 0.240 nan 8.360 nan 0.000 0.491 70 R N -1.518 118.792 120.500 -0.316 0.000 2.167 70 R HA 0.173 4.513 4.340 0.000 0.000 0.201 70 R C 1.244 177.264 176.300 -0.467 0.000 1.024 70 R CA 0.737 56.566 56.100 -0.452 0.000 1.053 70 R CB 0.148 30.017 30.300 -0.719 0.000 0.987 70 R HN 0.307 nan 8.270 nan 0.000 0.493 71 H N -2.424 116.467 119.070 -0.299 0.000 2.885 71 H HA 0.020 4.577 4.556 0.000 0.000 0.260 71 H C 1.186 176.411 175.328 -0.171 0.000 0.985 71 H CA -0.158 55.681 56.048 -0.348 0.000 1.210 71 H CB 0.316 29.669 29.762 -0.681 0.000 1.466 71 H HN 0.192 nan 8.280 nan 0.000 0.493 72 W N 2.410 123.620 121.300 -0.151 0.000 2.378 72 W HA -0.097 4.564 4.660 0.000 0.000 0.313 72 W C 2.022 178.564 176.519 0.038 0.000 1.197 72 W CA 1.336 58.766 57.345 0.142 0.000 1.304 72 W CB 0.067 29.618 29.460 0.152 0.000 1.148 72 W HN -0.099 nan 8.180 nan 0.000 0.494 73 R N -0.270 120.222 120.500 -0.014 0.000 2.083 73 R HA -0.161 4.179 4.340 0.000 0.000 0.237 73 R C -0.393 175.865 176.300 -0.070 0.000 1.137 73 R CA 2.268 58.161 56.100 -0.344 0.000 0.951 73 R CB -1.798 28.270 30.300 -0.387 0.000 0.851 73 R HN 0.180 nan 8.270 nan 0.000 0.434 74 P HA -0.099 nan 4.420 nan 0.000 0.216 74 P C 1.325 178.651 177.300 0.044 0.000 1.153 74 P CA 1.011 64.152 63.100 0.068 0.000 0.848 74 P CB 0.094 31.842 31.700 0.079 0.000 0.787 75 V N -0.792 119.129 119.914 0.012 0.000 2.343 75 V HA -0.208 3.912 4.120 0.000 0.000 0.247 75 V C 2.194 178.244 176.094 -0.075 0.000 1.051 75 V CA 1.644 63.941 62.300 -0.005 0.000 1.036 75 V CB -0.988 30.896 31.823 0.101 0.000 0.654 75 V HN 0.118 nan 8.190 nan 0.000 0.451 76 M N -0.574 118.887 119.600 -0.232 0.000 2.595 76 M HA 0.112 4.592 4.480 0.000 0.000 0.248 76 M C 2.275 178.585 176.300 0.016 0.000 1.119 76 M CA 1.092 56.259 55.300 -0.222 0.000 1.079 76 M CB -1.325 30.863 32.600 -0.687 0.000 1.472 76 M HN 0.391 nan 8.290 nan 0.000 0.501 77 A N 0.840 123.722 122.820 0.103 0.000 1.917 77 A HA -0.205 4.115 4.320 0.000 0.000 0.219 77 A C 2.172 179.695 177.584 -0.101 0.000 1.182 77 A CA 1.546 53.580 52.037 -0.004 0.000 0.633 77 A CB -0.882 18.115 19.000 -0.006 0.000 0.819 77 A HN 0.437 nan 8.150 nan 0.000 0.448 78 L N -0.330 120.880 121.223 -0.020 0.000 2.083 78 L HA -0.139 4.201 4.340 0.000 0.000 0.209 78 L C 2.192 179.069 176.870 0.010 0.000 1.083 78 L CA 2.718 57.562 54.840 0.006 0.000 0.752 78 L CB -0.586 41.550 42.059 0.128 0.000 0.899 78 L HN 0.473 nan 8.230 nan 0.000 0.433 79 E N -0.561 119.644 120.200 0.008 0.000 2.106 79 E HA -0.162 4.188 4.350 0.000 0.000 0.192 79 E C 2.139 178.750 176.600 0.017 0.000 0.984 79 E CA 1.316 57.745 56.400 0.049 0.000 0.806 79 E CB -0.316 29.414 29.700 0.049 0.000 0.750 79 E HN 0.563 nan 8.360 nan 0.000 0.458 80 L N -0.009 121.166 121.223 -0.081 0.000 2.017 80 L HA -0.170 4.170 4.340 0.000 0.000 0.208 80 L C 2.604 179.426 176.870 -0.080 0.000 1.073 80 L CA 1.187 55.931 54.840 -0.160 0.000 0.745 80 L CB -0.553 41.267 42.059 -0.399 0.000 0.894 80 L HN 0.248 nan 8.230 nan 0.000 0.432 81 L N -0.676 120.508 121.223 -0.065 0.000 2.017 81 L HA -0.278 4.062 4.340 0.000 0.000 0.208 81 L C 2.759 179.686 176.870 0.094 0.000 1.073 81 L CA 1.445 56.324 54.840 0.065 0.000 0.745 81 L CB -0.357 41.673 42.059 -0.047 0.000 0.894 81 L HN 0.296 nan 8.230 nan 0.000 0.432 82 H N -0.687 118.353 119.070 -0.049 0.000 2.319 82 H HA -0.200 4.356 4.556 0.000 0.000 0.297 82 H C 2.020 177.290 175.328 -0.096 0.000 1.097 82 H CA 2.459 58.459 56.048 -0.081 0.000 1.285 82 H CB -0.422 29.304 29.762 -0.061 0.000 1.368 82 H HN 0.284 nan 8.280 nan 0.000 0.495 83 T N 0.201 114.631 114.554 -0.207 0.000 2.746 83 T HA -0.218 4.132 4.350 0.000 0.000 0.267 83 T C 1.682 176.271 174.700 -0.185 0.000 1.039 83 T CA 1.537 63.503 62.100 -0.223 0.000 1.142 83 T CB -0.774 68.044 68.868 -0.084 0.000 0.866 83 T HN 0.634 nan 8.240 nan 0.000 0.444 84 Y N 3.107 123.290 120.300 -0.195 0.000 2.151 84 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 84 Y C 2.544 178.298 175.900 -0.243 0.000 1.166 84 Y CA 1.540 59.498 58.100 -0.236 0.000 1.163 84 Y CB -1.062 37.234 38.460 -0.273 0.000 0.974 84 Y HN 0.271 nan 8.280 nan 0.000 0.511 85 S N 0.695 115.748 115.700 -1.078 0.000 2.399 85 S HA -0.197 4.273 4.470 0.000 0.000 0.231 85 S C 1.919 176.257 174.600 -0.437 0.000 1.022 85 S CA 1.563 59.187 58.200 -0.959 0.000 0.983 85 S CB -1.140 61.693 63.200 -0.611 0.000 0.803 85 S HN 0.595 nan 8.310 nan 0.000 0.480 86 L N 0.614 121.627 121.223 -0.350 0.000 2.056 86 L HA 0.028 4.368 4.340 0.000 0.000 0.207 86 L C 2.653 179.484 176.870 -0.064 0.000 1.078 86 L CA 1.159 55.884 54.840 -0.191 0.000 0.749 86 L CB -0.699 41.227 42.059 -0.222 0.000 0.901 86 L HN 0.290 nan 8.230 nan 0.000 0.433 87 I N -0.585 119.962 120.570 -0.038 0.000 2.127 87 I HA -0.353 3.818 4.170 0.000 0.000 0.241 87 I C 2.537 178.776 176.117 0.203 0.000 1.075 87 I CA 1.638 63.008 61.300 0.116 0.000 1.334 87 I CB -0.572 37.521 38.000 0.155 0.000 1.040 87 I HN 0.303 nan 8.210 nan 0.000 0.405 88 H N -0.446 118.617 119.070 -0.012 0.000 2.389 88 H HA -0.200 4.356 4.556 0.000 0.000 0.299 88 H C 1.828 177.133 175.328 -0.039 0.000 1.081 88 H CA 1.337 57.382 56.048 -0.005 0.000 1.345 88 H CB 0.010 29.791 29.762 0.032 0.000 1.393 88 H HN 0.372 nan 8.280 nan 0.000 0.520 89 D N 0.400 120.834 120.400 0.057 0.000 2.144 89 D HA -0.137 4.504 4.640 0.000 0.000 0.199 89 D C 1.413 177.725 176.300 0.019 0.000 0.984 89 D CA 1.130 55.138 54.000 0.014 0.000 0.834 89 D CB 0.006 40.797 40.800 -0.016 0.000 0.955 89 D HN 0.240 nan 8.370 nan 0.000 0.465 90 D N -0.313 120.117 120.400 0.050 0.000 2.347 90 D HA 0.015 4.655 4.640 0.000 0.000 0.215 90 D C 0.585 176.869 176.300 -0.026 0.000 0.976 90 D CA 0.054 54.107 54.000 0.088 0.000 0.884 90 D CB 0.021 40.941 40.800 0.199 0.000 0.915 90 D HN 0.334 nan 8.370 nan 0.000 0.526 91 L N 1.150 122.288 121.223 -0.142 0.000 2.499 91 L HA -0.013 4.327 4.340 0.000 0.000 0.281 91 L C -0.999 175.669 176.870 -0.337 0.000 1.234 91 L CA -1.093 53.512 54.840 -0.392 0.000 0.839 91 L CB 0.188 42.113 42.059 -0.223 0.000 1.104 91 L HN -0.206 nan 8.230 nan 0.000 0.500 92 P HA -0.197 nan 4.420 nan 0.000 0.217 92 P C 1.022 178.261 177.300 -0.100 0.000 1.148 92 P CA 1.523 64.518 63.100 -0.175 0.000 0.828 92 P CB 0.177 31.801 31.700 -0.126 0.000 0.783 93 A N -3.069 119.687 122.820 -0.107 0.000 2.119 93 A HA -0.031 4.289 4.320 0.000 0.000 0.217 93 A C 1.847 179.399 177.584 -0.054 0.000 1.153 93 A CA 1.220 53.216 52.037 -0.069 0.000 0.692 93 A CB -0.774 18.183 19.000 -0.073 0.000 0.799 93 A HN 0.118 nan 8.150 nan 0.000 0.458 94 M N -1.280 118.281 119.600 -0.064 0.000 2.251 94 M HA 0.295 4.776 4.480 0.000 0.000 0.173 94 M C 0.189 176.471 176.300 -0.029 0.000 1.520 94 M CA 0.940 56.216 55.300 -0.040 0.000 1.619 94 M CB 0.038 32.618 32.600 -0.034 0.000 0.908 94 M HN 0.051 nan 8.290 nan 0.000 0.731 95 D N 0.026 120.413 120.400 -0.021 0.000 2.354 95 D HA 0.091 4.731 4.640 0.000 0.000 0.209 95 D C -0.218 176.088 176.300 0.010 0.000 1.015 95 D CA 0.549 54.547 54.000 -0.003 0.000 0.867 95 D CB -0.268 40.537 40.800 0.009 0.000 0.933 95 D HN 0.558 nan 8.370 nan 0.000 0.520 96 N N 1.742 120.437 118.700 -0.007 0.000 2.714 96 N HA -0.170 4.570 4.740 0.000 0.000 0.253 96 N C -1.339 174.231 175.510 0.100 0.000 1.024 96 N CA 0.392 53.454 53.050 0.019 0.000 0.726 96 N CB -0.778 37.716 38.487 0.012 0.000 0.908 96 N HN 0.069 nan 8.380 nan 0.000 0.542 97 D N -0.723 119.770 120.400 0.154 0.000 2.193 97 D HA 0.512 5.152 4.640 0.000 0.000 0.249 97 D C 0.997 177.401 176.300 0.173 0.000 1.034 97 D CA 0.309 54.396 54.000 0.145 0.000 0.902 97 D CB 1.393 42.257 40.800 0.108 0.000 1.182 97 D HN 0.379 nan 8.370 nan 0.000 0.436 98 A N 2.516 125.386 122.820 0.082 0.000 2.063 98 A HA 0.184 4.505 4.320 0.000 0.000 0.211 98 A C 0.645 178.232 177.584 0.006 0.000 1.177 98 A CA 0.403 52.455 52.037 0.024 0.000 0.759 98 A CB 0.363 19.376 19.000 0.021 0.000 0.857 98 A HN 0.463 nan 8.150 nan 0.000 0.468 99 L N -0.197 121.043 121.223 0.029 0.000 2.381 99 L HA 0.680 5.021 4.340 0.000 0.000 0.268 99 L C -0.617 176.273 176.870 0.034 0.000 0.997 99 L CA -0.919 53.937 54.840 0.027 0.000 0.818 99 L CB 2.198 44.269 42.059 0.021 0.000 1.310 99 L HN 0.319 nan 8.230 nan 0.000 0.416 100 R N 2.081 122.596 120.500 0.026 0.000 2.535 100 R HA 0.416 4.756 4.340 0.000 0.000 0.274 100 R C -0.587 175.706 176.300 -0.012 0.000 1.090 100 R CA -0.630 55.479 56.100 0.015 0.000 0.930 100 R CB 1.098 31.413 30.300 0.025 0.000 1.223 100 R HN 0.527 nan 8.270 nan 0.000 0.441 101 R N 3.097 123.592 120.500 -0.008 0.000 3.627 101 R HA -0.205 4.135 4.340 0.000 0.000 0.281 101 R C 0.612 176.902 176.300 -0.018 0.000 1.140 101 R CA 1.279 57.370 56.100 -0.015 0.000 0.761 101 R CB -1.734 28.541 30.300 -0.042 0.000 1.181 101 R HN 1.274 nan 8.270 nan 0.000 0.472 102 G N -1.126 107.672 108.800 -0.002 0.000 2.155 102 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 102 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 102 G C -0.147 174.758 174.900 0.008 0.000 0.983 102 G CA 0.759 45.862 45.100 0.005 0.000 0.676 102 G HN 0.396 nan 8.290 nan 0.000 0.528 103 E N -0.436 119.767 120.200 0.005 0.000 2.369 103 E HA 0.455 4.805 4.350 0.000 0.000 0.270 103 E C -2.787 173.859 176.600 0.077 0.000 0.909 103 E CA -2.072 54.353 56.400 0.041 0.000 0.775 103 E CB 1.688 31.385 29.700 -0.004 0.000 1.270 103 E HN -0.013 nan 8.360 nan 0.000 0.445 104 P HA -0.029 nan 4.420 nan 0.000 0.265 104 P C -0.131 177.249 177.300 0.133 0.000 1.187 104 P CA 0.333 63.480 63.100 0.078 0.000 0.766 104 P CB 0.158 31.876 31.700 0.029 0.000 0.820 105 T N -0.481 114.077 114.554 0.008 0.000 2.856 105 T HA 0.005 4.355 4.350 0.000 0.000 0.306 105 T C 1.380 176.118 174.700 0.063 0.000 1.062 105 T CA -0.495 61.619 62.100 0.023 0.000 1.083 105 T CB 0.304 69.131 68.868 -0.068 0.000 0.984 105 T HN 0.360 nan 8.240 nan 0.000 0.542 106 N N 1.473 120.330 118.700 0.262 0.000 2.061 106 N HA -0.259 4.481 4.740 0.000 0.000 0.193 106 N C 1.790 177.468 175.510 0.280 0.000 1.030 106 N CA 2.358 55.650 53.050 0.404 0.000 0.856 106 N CB -0.460 38.275 38.487 0.412 0.000 1.023 106 N HN 0.974 nan 8.380 nan 0.000 0.424 107 H N -1.275 117.909 119.070 0.191 0.000 2.423 107 H HA 0.075 4.631 4.556 0.000 0.000 0.297 107 H C 2.146 177.517 175.328 0.072 0.000 1.075 107 H CA 0.999 57.126 56.048 0.132 0.000 1.342 107 H CB -0.406 29.412 29.762 0.092 0.000 1.395 107 H HN -0.052 nan 8.280 nan 0.000 0.530 108 V N 0.803 120.459 119.914 -0.430 0.000 2.427 108 V HA -0.219 3.901 4.120 0.000 0.000 0.248 108 V C 2.566 178.539 176.094 -0.203 0.000 1.051 108 V CA 2.209 64.352 62.300 -0.262 0.000 1.048 108 V CB -0.457 31.191 31.823 -0.291 0.000 0.666 108 V HN 0.477 nan 8.190 nan 0.000 0.456 109 K N -0.943 119.291 120.400 -0.276 0.000 2.098 109 K HA -0.019 4.301 4.320 0.000 0.000 0.203 109 K C 1.666 177.868 176.600 -0.663 0.000 1.051 109 K CA 1.386 57.334 56.287 -0.564 0.000 0.957 109 K CB 0.024 31.960 32.500 -0.940 0.000 0.738 109 K HN 0.421 nan 8.250 nan 0.000 0.447 110 F N -0.031 119.870 119.950 -0.082 0.000 2.706 110 F HA 0.353 4.880 4.527 0.000 0.000 0.308 110 F C 0.512 176.314 175.800 0.004 0.000 1.095 110 F CA 0.281 58.257 58.000 -0.040 0.000 1.244 110 F CB 1.418 40.404 39.000 -0.023 0.000 1.063 110 F HN 0.165 nan 8.300 nan 0.000 0.582 111 G N 0.484 109.379 108.800 0.158 0.000 2.675 111 G HA2 0.124 4.084 3.960 0.000 0.000 0.686 111 G HA3 0.124 4.084 3.960 0.000 0.000 0.686 111 G C 0.614 175.624 174.900 0.184 0.000 1.215 111 G CA -0.584 44.600 45.100 0.140 0.000 0.777 111 G HN 0.395 nan 8.290 nan 0.000 0.638 112 A N 0.519 123.431 122.820 0.152 0.000 1.972 112 A HA 0.283 4.604 4.320 0.000 0.000 0.219 112 A C 2.783 180.414 177.584 0.079 0.000 1.169 112 A CA 2.683 54.794 52.037 0.122 0.000 0.635 112 A CB -0.788 18.241 19.000 0.048 0.000 0.810 112 A HN 2.358 nan 8.150 nan 0.000 0.446 113 G N -0.659 108.182 108.800 0.068 0.000 2.433 113 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 113 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 113 G C 1.514 176.450 174.900 0.061 0.000 1.186 113 G CA 1.467 46.596 45.100 0.047 0.000 0.779 113 G HN 0.426 nan 8.290 nan 0.000 0.543 114 M N 1.566 121.216 119.600 0.083 0.000 2.213 114 M HA 0.200 4.680 4.480 0.000 0.000 0.263 114 M C 2.605 178.950 176.300 0.076 0.000 1.062 114 M CA 1.378 56.719 55.300 0.068 0.000 1.105 114 M CB -0.441 32.212 32.600 0.089 0.000 1.385 114 M HN 0.243 nan 8.290 nan 0.000 0.417 115 A N -1.264 121.646 122.820 0.149 0.000 1.902 115 A HA -0.150 4.170 4.320 0.000 0.000 0.217 115 A C 2.188 179.883 177.584 0.185 0.000 1.181 115 A CA 2.276 54.427 52.037 0.190 0.000 0.623 115 A CB -1.365 17.801 19.000 0.278 0.000 0.818 115 A HN 0.542 nan 8.150 nan 0.000 0.443 116 T N 0.628 115.257 114.554 0.124 0.000 2.708 116 T HA -0.109 4.241 4.350 0.000 0.000 0.266 116 T C 1.813 176.645 174.700 0.221 0.000 1.037 116 T CA 1.518 63.679 62.100 0.102 0.000 1.146 116 T CB -0.407 68.434 68.868 -0.044 0.000 0.865 116 T HN 0.367 nan 8.240 nan 0.000 0.435 117 L N 0.701 121.989 121.223 0.108 0.000 2.083 117 L HA -0.087 4.253 4.340 0.000 0.000 0.209 117 L C 3.082 179.981 176.870 0.050 0.000 1.083 117 L CA 1.146 56.027 54.840 0.068 0.000 0.752 117 L CB -0.748 41.325 42.059 0.024 0.000 0.899 117 L HN 0.257 nan 8.230 nan 0.000 0.433 118 A N 0.492 123.338 122.820 0.043 0.000 1.908 118 A HA -0.158 4.163 4.320 0.000 0.000 0.218 118 A C 2.411 180.009 177.584 0.023 0.000 1.181 118 A CA 1.846 53.884 52.037 0.003 0.000 0.627 118 A CB -1.263 17.723 19.000 -0.023 0.000 0.818 118 A HN 0.447 nan 8.150 nan 0.000 0.445 119 G N -0.181 108.684 108.800 0.109 0.000 2.446 119 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 119 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 119 G C 1.146 175.942 174.900 -0.172 0.000 1.168 119 G CA 1.262 46.358 45.100 -0.005 0.000 0.771 119 G HN 0.467 nan 8.290 nan 0.000 0.551 120 D N 0.642 121.024 120.400 -0.031 0.000 2.117 120 D HA -0.057 4.583 4.640 0.000 0.000 0.197 120 D C 2.651 178.858 176.300 -0.155 0.000 0.987 120 D CA 1.266 55.197 54.000 -0.115 0.000 0.829 120 D CB -0.818 39.987 40.800 0.009 0.000 0.961 120 D HN 0.313 nan 8.370 nan 0.000 0.460 121 G N 0.662 109.403 108.800 -0.098 0.000 2.418 121 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 121 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 121 G C 1.784 176.587 174.900 -0.161 0.000 1.158 121 G CA 0.316 45.353 45.100 -0.105 0.000 0.771 121 G HN 0.248 nan 8.290 nan 0.000 0.545 122 L N -0.400 120.718 121.223 -0.174 0.000 2.056 122 L HA 0.025 4.365 4.340 0.000 0.000 0.207 122 L C 2.657 179.362 176.870 -0.274 0.000 1.078 122 L CA 0.320 55.031 54.840 -0.215 0.000 0.749 122 L CB -0.362 41.624 42.059 -0.122 0.000 0.901 122 L HN 0.223 nan 8.230 nan 0.000 0.433 123 L N -0.391 120.608 121.223 -0.374 0.000 1.989 123 L HA -0.215 4.125 4.340 0.000 0.000 0.211 123 L C 2.438 179.204 176.870 -0.175 0.000 1.071 123 L CA 2.286 56.851 54.840 -0.459 0.000 0.749 123 L CB -0.979 40.526 42.059 -0.923 0.000 0.890 123 L HN 0.190 nan 8.230 nan 0.000 0.431 124 T N -0.160 114.312 114.554 -0.136 0.000 2.708 124 T HA -0.179 4.171 4.350 0.000 0.000 0.266 124 T C 1.835 176.516 174.700 -0.032 0.000 1.037 124 T CA 1.523 63.620 62.100 -0.004 0.000 1.146 124 T CB -0.502 68.339 68.868 -0.044 0.000 0.865 124 T HN 0.276 nan 8.240 nan 0.000 0.435 125 L N 1.581 122.695 121.223 -0.182 0.000 2.131 125 L HA 0.068 4.408 4.340 0.000 0.000 0.210 125 L C 2.612 179.215 176.870 -0.445 0.000 1.092 125 L CA 1.521 56.170 54.840 -0.318 0.000 0.759 125 L CB -1.129 40.638 42.059 -0.487 0.000 0.903 125 L HN 0.249 nan 8.230 nan 0.000 0.435 126 A N -0.777 121.779 122.820 -0.440 0.000 1.917 126 A HA -0.265 4.055 4.320 0.000 0.000 0.219 126 A C 2.079 179.438 177.584 -0.375 0.000 1.182 126 A CA 2.307 54.064 52.037 -0.467 0.000 0.633 126 A CB -1.117 17.544 19.000 -0.565 0.000 0.819 126 A HN 0.465 nan 8.150 nan 0.000 0.448 127 F N -0.507 119.393 119.950 -0.083 0.000 2.259 127 F HA -0.062 4.465 4.527 0.000 0.000 0.298 127 F C 2.545 178.367 175.800 0.038 0.000 1.088 127 F CA 1.370 59.358 58.000 -0.020 0.000 1.358 127 F CB -0.430 38.544 39.000 -0.044 0.000 1.040 127 F HN 0.349 nan 8.300 nan 0.000 0.505 128 Q N -0.517 119.393 119.800 0.184 0.000 2.084 128 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 128 Q C 1.952 178.145 176.000 0.321 0.000 0.978 128 Q CA 1.916 57.845 55.803 0.210 0.000 0.844 128 Q CB -0.280 28.570 28.738 0.186 0.000 0.898 128 Q HN 0.418 nan 8.270 nan 0.000 0.426 129 W N 0.654 121.962 121.300 0.013 0.000 2.402 129 W HA -0.044 4.616 4.660 0.000 0.000 0.286 129 W C 1.880 178.399 176.519 -0.000 0.000 1.221 129 W CA 0.474 57.821 57.345 0.002 0.000 1.257 129 W CB -0.612 28.820 29.460 -0.047 0.000 1.120 129 W HN 0.211 nan 8.180 nan 0.000 0.551 130 L N -0.047 121.303 121.223 0.213 0.000 2.191 130 L HA -0.161 4.179 4.340 0.000 0.000 0.212 130 L C 1.964 178.915 176.870 0.135 0.000 1.103 130 L CA 1.940 56.866 54.840 0.144 0.000 0.769 130 L CB -0.962 41.168 42.059 0.119 0.000 0.908 130 L HN 0.037 nan 8.230 nan 0.000 0.438 131 T N -5.047 109.596 114.554 0.148 0.000 3.174 131 T HA 0.368 4.718 4.350 0.000 0.000 0.269 131 T C 1.116 175.873 174.700 0.095 0.000 1.017 131 T CA 0.299 62.468 62.100 0.115 0.000 0.899 131 T CB 0.702 69.642 68.868 0.119 0.000 1.077 131 T HN 0.165 nan 8.240 nan 0.000 0.552 132 A N 1.558 124.438 122.820 0.099 0.000 2.238 132 A HA 0.431 4.751 4.320 0.000 0.000 0.210 132 A C 1.438 179.033 177.584 0.019 0.000 1.179 132 A CA 0.542 52.621 52.037 0.071 0.000 0.827 132 A CB -0.274 18.776 19.000 0.083 0.000 0.856 132 A HN 0.672 nan 8.150 nan 0.000 0.488 133 T N -3.783 110.775 114.554 0.006 0.000 2.807 133 T HA 0.478 4.828 4.350 0.000 0.000 0.277 133 T C -0.841 173.840 174.700 -0.031 0.000 1.006 133 T CA -0.412 61.669 62.100 -0.032 0.000 1.006 133 T CB 1.330 70.156 68.868 -0.069 0.000 1.274 133 T HN -0.103 nan 8.240 nan 0.000 0.569 134 D N 0.638 121.003 120.400 -0.059 0.000 2.631 134 D HA 0.383 5.024 4.640 0.000 0.000 0.227 134 D C -0.560 175.709 176.300 -0.052 0.000 1.146 134 D CA -0.237 53.735 54.000 -0.047 0.000 1.009 134 D CB -0.980 39.788 40.800 -0.053 0.000 1.057 134 D HN 0.416 nan 8.370 nan 0.000 0.509 135 L N 1.759 122.966 121.223 -0.026 0.000 2.322 135 L HA 0.564 4.904 4.340 0.000 0.000 0.269 135 L C -1.919 174.958 176.870 0.012 0.000 1.012 135 L CA -2.365 52.470 54.840 -0.008 0.000 0.815 135 L CB 1.554 43.623 42.059 0.017 0.000 1.295 135 L HN 0.058 nan 8.230 nan 0.000 0.438 136 P HA 0.001 nan 4.420 nan 0.000 0.266 136 P C 0.087 177.406 177.300 0.032 0.000 1.195 136 P CA 0.040 63.154 63.100 0.024 0.000 0.768 136 P CB 0.832 32.549 31.700 0.027 0.000 0.838 137 A N 3.196 126.033 122.820 0.029 0.000 1.940 137 A HA -0.200 4.120 4.320 0.000 0.000 0.219 137 A C 2.022 179.631 177.584 0.042 0.000 1.176 137 A CA 2.423 54.480 52.037 0.035 0.000 0.631 137 A CB -1.883 17.134 19.000 0.028 0.000 0.814 137 A HN 0.636 nan 8.150 nan 0.000 0.446 138 T N -2.214 112.362 114.554 0.037 0.000 2.720 138 T HA -0.238 4.112 4.350 0.000 0.000 0.268 138 T C 1.901 176.636 174.700 0.058 0.000 1.037 138 T CA 1.783 63.908 62.100 0.041 0.000 1.144 138 T CB -0.444 68.443 68.868 0.032 0.000 0.864 138 T HN 0.452 nan 8.240 nan 0.000 0.444 139 M N 0.739 120.375 119.600 0.060 0.000 2.156 139 M HA -0.090 4.391 4.480 0.000 0.000 0.264 139 M C 2.556 178.909 176.300 0.088 0.000 1.067 139 M CA 1.484 56.830 55.300 0.076 0.000 1.131 139 M CB -0.275 32.366 32.600 0.068 0.000 1.368 139 M HN 0.279 nan 8.290 nan 0.000 0.416 140 Q N 0.146 119.994 119.800 0.079 0.000 2.050 140 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 140 Q C 2.152 178.216 176.000 0.106 0.000 0.980 140 Q CA 1.858 57.716 55.803 0.092 0.000 0.840 140 Q CB -0.360 28.425 28.738 0.078 0.000 0.898 140 Q HN 0.707 nan 8.270 nan 0.000 0.424 141 A N 1.102 123.975 122.820 0.088 0.000 1.902 141 A HA -0.105 4.216 4.320 0.000 0.000 0.217 141 A C 2.311 179.960 177.584 0.108 0.000 1.181 141 A CA 1.534 53.624 52.037 0.087 0.000 0.623 141 A CB -0.793 18.244 19.000 0.062 0.000 0.818 141 A HN 0.398 nan 8.150 nan 0.000 0.443 142 A N -0.187 122.700 122.820 0.112 0.000 1.902 142 A HA -0.056 4.264 4.320 0.000 0.000 0.217 142 A C 2.171 179.868 177.584 0.189 0.000 1.181 142 A CA 1.505 53.627 52.037 0.140 0.000 0.623 142 A CB -0.618 18.466 19.000 0.141 0.000 0.818 142 A HN 0.475 nan 8.150 nan 0.000 0.443 143 L N -0.648 120.689 121.223 0.190 0.000 2.012 143 L HA -0.186 4.154 4.340 0.000 0.000 0.210 143 L C 2.566 179.594 176.870 0.263 0.000 1.073 143 L CA 1.277 56.269 54.840 0.253 0.000 0.748 143 L CB -0.629 41.553 42.059 0.205 0.000 0.891 143 L HN 0.255 nan 8.230 nan 0.000 0.431 144 V N -0.439 119.611 119.914 0.225 0.000 2.295 144 V HA -0.329 3.791 4.120 0.000 0.000 0.246 144 V C 2.471 178.706 176.094 0.234 0.000 1.049 144 V CA 2.039 64.510 62.300 0.285 0.000 1.024 144 V CB -0.509 31.456 31.823 0.238 0.000 0.648 144 V HN 0.470 nan 8.190 nan 0.000 0.447 145 Q N 0.629 120.527 119.800 0.163 0.000 2.061 145 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 145 Q C 2.107 178.198 176.000 0.152 0.000 0.984 145 Q CA 2.438 58.317 55.803 0.126 0.000 0.846 145 Q CB -0.647 28.153 28.738 0.103 0.000 0.902 145 Q HN 0.584 nan 8.270 nan 0.000 0.421 146 A N 0.076 123.025 122.820 0.215 0.000 1.877 146 A HA -0.148 4.172 4.320 0.000 0.000 0.216 146 A C 2.034 179.704 177.584 0.145 0.000 1.186 146 A CA 1.567 53.775 52.037 0.285 0.000 0.620 146 A CB -0.934 18.341 19.000 0.459 0.000 0.822 146 A HN 0.480 nan 8.150 nan 0.000 0.443 147 L N -0.310 120.866 121.223 -0.079 0.000 2.027 147 L HA -0.015 4.325 4.340 0.000 0.000 0.206 147 L C 2.702 179.527 176.870 -0.076 0.000 1.074 147 L CA 2.185 56.703 54.840 -0.536 0.000 0.745 147 L CB -0.877 40.787 42.059 -0.660 0.000 0.898 147 L HN 0.345 nan 8.230 nan 0.000 0.433 148 A N -1.728 121.208 122.820 0.193 0.000 1.933 148 A HA -0.194 4.126 4.320 0.000 0.000 0.218 148 A C 2.248 179.880 177.584 0.080 0.000 1.175 148 A CA 2.236 54.389 52.037 0.194 0.000 0.628 148 A CB -1.157 17.873 19.000 0.050 0.000 0.814 148 A HN 0.509 nan 8.150 nan 0.000 0.444 149 T N 0.253 114.846 114.554 0.066 0.000 2.746 149 T HA -0.012 4.338 4.350 0.000 0.000 0.267 149 T C 2.216 176.942 174.700 0.043 0.000 1.039 149 T CA 1.579 63.711 62.100 0.053 0.000 1.142 149 T CB -0.417 68.493 68.868 0.070 0.000 0.866 149 T HN 0.590 nan 8.240 nan 0.000 0.444 150 A N 1.079 123.921 122.820 0.038 0.000 1.930 150 A HA 0.277 4.597 4.320 0.000 0.000 0.217 150 A C 2.449 180.047 177.584 0.024 0.000 1.175 150 A CA 1.638 53.695 52.037 0.033 0.000 0.627 150 A CB -0.712 18.317 19.000 0.049 0.000 0.815 150 A HN 0.505 nan 8.150 nan 0.000 0.443 151 A N -0.967 121.866 122.820 0.021 0.000 2.147 151 A HA 0.488 4.808 4.320 0.000 0.000 0.211 151 A C 1.566 179.206 177.584 0.094 0.000 1.160 151 A CA 1.016 53.090 52.037 0.062 0.000 0.781 151 A CB -0.573 18.476 19.000 0.082 0.000 0.842 151 A HN 0.636 nan 8.150 nan 0.000 0.475 152 G N -0.385 108.459 108.800 0.074 0.000 2.630 152 G HA2 0.407 4.367 3.960 0.000 0.000 0.223 152 G HA3 0.407 4.367 3.960 0.000 0.000 0.223 152 G C -1.709 173.223 174.900 0.052 0.000 1.434 152 G CA -0.162 44.978 45.100 0.066 0.000 1.057 152 G HN 0.068 nan 8.290 nan 0.000 0.570 153 P HA 0.138 nan 4.420 nan 0.000 0.245 153 P C 0.739 178.055 177.300 0.026 0.000 1.212 153 P CA 0.613 63.732 63.100 0.032 0.000 0.774 153 P CB 0.744 32.458 31.700 0.023 0.000 0.999 154 S N -1.471 114.245 115.700 0.025 0.000 2.559 154 S HA 0.358 4.828 4.470 0.000 0.000 0.226 154 S C 1.194 175.807 174.600 0.023 0.000 1.000 154 S CA 0.112 58.325 58.200 0.021 0.000 0.948 154 S CB 0.582 63.791 63.200 0.016 0.000 0.870 154 S HN 0.290 nan 8.310 nan 0.000 0.497 155 G N 0.939 109.758 108.800 0.031 0.000 3.364 155 G HA2 0.278 4.238 3.960 0.000 0.000 0.191 155 G HA3 0.278 4.238 3.960 0.000 0.000 0.191 155 G C 0.882 175.809 174.900 0.044 0.000 1.352 155 G CA -0.081 45.040 45.100 0.034 0.000 0.758 155 G HN 0.127 nan 8.290 nan 0.000 0.730 156 M N 0.532 120.162 119.600 0.050 0.000 2.082 156 M HA -0.109 4.371 4.480 0.000 0.000 0.258 156 M C 2.455 178.786 176.300 0.052 0.000 1.069 156 M CA 1.794 57.124 55.300 0.051 0.000 1.102 156 M CB -0.697 31.930 32.600 0.044 0.000 1.336 156 M HN 0.112 nan 8.290 nan 0.000 0.404 157 V N 0.874 120.828 119.914 0.066 0.000 2.427 157 V HA -0.215 3.905 4.120 0.000 0.000 0.248 157 V C 2.771 178.895 176.094 0.051 0.000 1.051 157 V CA 1.651 63.993 62.300 0.070 0.000 1.048 157 V CB -1.559 30.322 31.823 0.096 0.000 0.666 157 V HN 0.629 nan 8.190 nan 0.000 0.456 158 A N 0.640 123.486 122.820 0.044 0.000 1.933 158 A HA -0.106 4.214 4.320 0.000 0.000 0.218 158 A C 2.410 180.015 177.584 0.034 0.000 1.175 158 A CA 1.974 54.032 52.037 0.034 0.000 0.628 158 A CB -1.132 17.886 19.000 0.029 0.000 0.814 158 A HN 0.524 nan 8.150 nan 0.000 0.444 159 G N -1.387 107.438 108.800 0.042 0.000 2.402 159 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 159 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 159 G C 1.552 176.478 174.900 0.044 0.000 1.162 159 G CA 0.862 45.992 45.100 0.049 0.000 0.777 159 G HN 0.440 nan 8.290 nan 0.000 0.539 160 Q N 0.505 120.329 119.800 0.040 0.000 2.124 160 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 160 Q C 2.945 178.959 176.000 0.024 0.000 0.977 160 Q CA 1.384 57.205 55.803 0.031 0.000 0.850 160 Q CB -0.563 28.192 28.738 0.030 0.000 0.901 160 Q HN 0.460 nan 8.270 nan 0.000 0.429 161 A N 1.350 124.186 122.820 0.026 0.000 1.873 161 A HA -0.176 4.144 4.320 0.000 0.000 0.215 161 A C 2.087 179.677 177.584 0.010 0.000 1.186 161 A CA 1.444 53.492 52.037 0.018 0.000 0.616 161 A CB -0.346 18.666 19.000 0.020 0.000 0.823 161 A HN 0.249 nan 8.150 nan 0.000 0.442 162 K N -0.644 119.762 120.400 0.011 0.000 2.103 162 K HA -0.195 4.125 4.320 0.000 0.000 0.207 162 K C 1.611 178.208 176.600 -0.005 0.000 1.048 162 K CA 1.517 57.805 56.287 0.002 0.000 0.930 162 K CB -0.221 32.281 32.500 0.003 0.000 0.716 162 K HN 0.414 nan 8.250 nan 0.000 0.444 163 D N 0.921 121.322 120.400 0.003 0.000 2.144 163 D HA -0.060 4.580 4.640 0.000 0.000 0.200 163 D C 1.754 178.040 176.300 -0.024 0.000 0.978 163 D CA 0.698 54.694 54.000 -0.005 0.000 0.833 163 D CB 0.011 40.819 40.800 0.012 0.000 0.961 163 D HN 0.091 nan 8.370 nan 0.000 0.470 164 I N 0.317 120.878 120.570 -0.016 0.000 2.127 164 I HA -0.304 3.866 4.170 0.000 0.000 0.241 164 I C 2.203 178.303 176.117 -0.028 0.000 1.075 164 I CA 1.255 62.541 61.300 -0.023 0.000 1.334 164 I CB -0.279 37.716 38.000 -0.009 0.000 1.040 164 I HN 0.078 nan 8.210 nan 0.000 0.405 165 Q N -0.180 119.610 119.800 -0.017 0.000 2.369 165 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 165 Q C 1.761 177.750 176.000 -0.019 0.000 0.963 165 Q CA 0.971 56.767 55.803 -0.011 0.000 0.894 165 Q CB 0.170 28.905 28.738 -0.005 0.000 0.965 165 Q HN 0.368 nan 8.270 nan 0.000 0.475 166 S N -0.002 115.677 115.700 -0.035 0.000 2.540 166 S HA 0.008 4.479 4.470 0.000 0.000 0.218 166 S C 1.157 175.711 174.600 -0.077 0.000 0.977 166 S CA -0.276 57.898 58.200 -0.043 0.000 0.918 166 S CB 0.286 63.460 63.200 -0.043 0.000 0.806 166 S HN 0.330 nan 8.310 nan 0.000 0.496 167 E N 1.689 121.812 120.200 -0.127 0.000 2.114 167 E HA -0.220 4.130 4.350 0.000 0.000 0.199 167 E C 0.361 176.688 176.600 -0.455 0.000 1.008 167 E CA 1.169 57.392 56.400 -0.295 0.000 0.810 167 E CB 0.013 29.495 29.700 -0.363 0.000 0.739 167 E HN 0.546 nan 8.360 nan 0.000 0.456 168 H N -1.053 118.013 119.070 -0.006 0.000 2.467 168 H HA 0.271 4.827 4.556 0.000 0.000 0.275 168 H C -0.875 174.447 175.328 -0.011 0.000 1.131 168 H CA -0.144 55.900 56.048 -0.008 0.000 0.989 168 H CB 0.644 30.402 29.762 -0.006 0.000 1.696 168 H HN -0.091 nan 8.280 nan 0.000 0.574 169 V N 1.904 121.842 119.914 0.040 0.000 2.448 169 V HA 0.106 4.226 4.120 0.000 0.000 0.295 169 V C 0.450 176.541 176.094 -0.005 0.000 1.025 169 V CA -1.026 61.285 62.300 0.018 0.000 0.859 169 V CB 2.191 34.015 31.823 0.003 0.000 0.988 169 V HN 0.285 nan 8.190 nan 0.000 0.431 170 N N 5.087 123.784 118.700 -0.005 0.000 2.415 170 N HA 0.285 5.025 4.740 0.000 0.000 0.250 170 N C -0.551 174.938 175.510 -0.036 0.000 1.127 170 N CA -0.014 53.024 53.050 -0.021 0.000 0.945 170 N CB 0.378 38.856 38.487 -0.015 0.000 1.196 170 N HN 0.622 nan 8.380 nan 0.000 0.499 171 L N 4.653 125.844 121.223 -0.054 0.000 2.417 171 L HA 0.348 4.688 4.340 0.000 0.000 0.268 171 L C -1.607 175.216 176.870 -0.078 0.000 1.158 171 L CA -1.574 53.226 54.840 -0.067 0.000 0.819 171 L CB 0.726 42.731 42.059 -0.090 0.000 1.112 171 L HN 0.354 nan 8.230 nan 0.000 0.458 172 P HA -0.040 nan 4.420 nan 0.000 0.272 172 P C 0.547 177.779 177.300 -0.113 0.000 1.223 172 P CA -0.465 62.588 63.100 -0.078 0.000 0.784 172 P CB 0.893 32.559 31.700 -0.058 0.000 0.923 173 L N 3.267 124.411 121.223 -0.132 0.000 2.043 173 L HA -0.252 4.088 4.340 0.000 0.000 0.212 173 L C 2.442 179.224 176.870 -0.147 0.000 1.075 173 L CA 2.756 57.483 54.840 -0.188 0.000 0.752 173 L CB -1.728 40.214 42.059 -0.195 0.000 0.891 173 L HN 0.506 nan 8.230 nan 0.000 0.432 174 S N -1.609 114.037 115.700 -0.091 0.000 2.383 174 S HA -0.285 4.185 4.470 0.000 0.000 0.229 174 S C 1.864 176.428 174.600 -0.061 0.000 1.030 174 S CA 1.452 59.617 58.200 -0.057 0.000 1.002 174 S CB -0.679 62.499 63.200 -0.036 0.000 0.829 174 S HN 0.688 nan 8.310 nan 0.000 0.467 175 Q N 0.180 119.935 119.800 -0.075 0.000 2.123 175 Q HA 0.125 4.465 4.340 0.000 0.000 0.199 175 Q C 2.222 178.154 176.000 -0.113 0.000 0.966 175 Q CA 1.044 56.803 55.803 -0.074 0.000 0.845 175 Q CB -0.341 28.358 28.738 -0.064 0.000 0.907 175 Q HN 0.496 nan 8.270 nan 0.000 0.439 176 L N 1.096 122.214 121.223 -0.175 0.000 2.131 176 L HA -0.180 4.160 4.340 0.000 0.000 0.210 176 L C 2.097 178.769 176.870 -0.331 0.000 1.092 176 L CA 1.650 56.302 54.840 -0.313 0.000 0.759 176 L CB -0.172 41.651 42.059 -0.393 0.000 0.903 176 L HN 0.034 nan 8.230 nan 0.000 0.435 177 R N -1.430 118.980 120.500 -0.150 0.000 2.081 177 R HA -0.116 4.224 4.340 0.000 0.000 0.235 177 R C 2.104 178.423 176.300 0.032 0.000 1.131 177 R CA 1.534 57.636 56.100 0.003 0.000 0.960 177 R CB -0.558 29.770 30.300 0.046 0.000 0.856 177 R HN 0.306 nan 8.270 nan 0.000 0.436 178 V N 1.658 121.568 119.914 -0.007 0.000 2.307 178 V HA -0.232 3.889 4.120 0.000 0.000 0.245 178 V C 2.317 178.425 176.094 0.023 0.000 1.045 178 V CA 1.563 63.870 62.300 0.012 0.000 1.024 178 V CB -0.486 31.335 31.823 -0.003 0.000 0.651 178 V HN 0.305 nan 8.190 nan 0.000 0.449 179 L N -0.559 120.654 121.223 -0.017 0.000 1.989 179 L HA -0.276 4.064 4.340 0.000 0.000 0.211 179 L C 2.569 179.507 176.870 0.113 0.000 1.071 179 L CA 2.099 56.943 54.840 0.006 0.000 0.749 179 L CB -0.507 41.514 42.059 -0.063 0.000 0.890 179 L HN 0.422 nan 8.230 nan 0.000 0.431 180 H N -0.898 118.210 119.070 0.062 0.000 2.353 180 H HA -0.227 4.329 4.556 0.000 0.000 0.300 180 H C 2.220 177.597 175.328 0.081 0.000 1.090 180 H CA 1.461 57.561 56.048 0.087 0.000 1.327 180 H CB 0.132 29.970 29.762 0.126 0.000 1.383 180 H HN 0.293 nan 8.280 nan 0.000 0.508 181 K N 0.832 121.353 120.400 0.201 0.000 2.097 181 K HA -0.165 4.155 4.320 0.000 0.000 0.206 181 K C 1.779 178.434 176.600 0.091 0.000 1.049 181 K CA 1.502 57.865 56.287 0.127 0.000 0.933 181 K CB 0.204 32.759 32.500 0.092 0.000 0.717 181 K HN 0.397 nan 8.250 nan 0.000 0.442 182 E N -0.007 120.245 120.200 0.086 0.000 2.033 182 E HA -0.145 4.206 4.350 0.000 0.000 0.189 182 E C 1.971 178.617 176.600 0.076 0.000 0.979 182 E CA 0.887 57.326 56.400 0.064 0.000 0.802 182 E CB 0.053 29.784 29.700 0.051 0.000 0.763 182 E HN 0.165 nan 8.360 nan 0.000 0.449 183 K N 0.264 120.724 120.400 0.100 0.000 2.057 183 K HA -0.124 4.196 4.320 0.000 0.000 0.206 183 K C 1.918 178.577 176.600 0.099 0.000 1.050 183 K CA 1.964 58.311 56.287 0.099 0.000 0.935 183 K CB 0.125 32.701 32.500 0.127 0.000 0.715 183 K HN 0.231 nan 8.250 nan 0.000 0.439 184 T N -4.922 109.702 114.554 0.116 0.000 2.964 184 T HA 0.193 4.543 4.350 0.000 0.000 0.250 184 T C 1.911 176.648 174.700 0.062 0.000 0.982 184 T CA 0.219 62.380 62.100 0.101 0.000 0.959 184 T CB 0.258 69.243 68.868 0.194 0.000 1.141 184 T HN 0.190 nan 8.240 nan 0.000 0.494 185 G N 1.735 110.590 108.800 0.091 0.000 2.421 185 G HA2 0.078 4.038 3.960 0.000 0.000 0.216 185 G HA3 0.078 4.038 3.960 0.000 0.000 0.216 185 G C 1.828 176.783 174.900 0.091 0.000 1.171 185 G CA 0.902 46.055 45.100 0.088 0.000 0.775 185 G HN 0.704 nan 8.290 nan 0.000 0.543 186 A N 0.478 123.343 122.820 0.076 0.000 1.933 186 A HA 0.103 4.423 4.320 0.000 0.000 0.218 186 A C 2.413 180.077 177.584 0.133 0.000 1.175 186 A CA 1.219 53.304 52.037 0.080 0.000 0.628 186 A CB -0.363 18.661 19.000 0.041 0.000 0.814 186 A HN 0.356 nan 8.150 nan 0.000 0.444 187 L N -0.922 120.351 121.223 0.084 0.000 2.156 187 L HA -0.079 4.261 4.340 0.000 0.000 0.208 187 L C 2.412 179.328 176.870 0.076 0.000 1.095 187 L CA 0.628 55.522 54.840 0.090 0.000 0.770 187 L CB -0.421 41.651 42.059 0.020 0.000 0.914 187 L HN 0.370 nan 8.230 nan 0.000 0.439 188 L N -1.051 120.177 121.223 0.009 0.000 2.109 188 L HA -0.218 4.122 4.340 0.000 0.000 0.207 188 L C 2.562 179.439 176.870 0.012 0.000 1.086 188 L CA 1.016 55.840 54.840 -0.026 0.000 0.760 188 L CB -0.552 41.487 42.059 -0.034 0.000 0.910 188 L HN 0.300 nan 8.230 nan 0.000 0.437 189 H N -0.944 118.123 119.070 -0.005 0.000 2.321 189 H HA -0.299 4.257 4.556 0.000 0.000 0.300 189 H C 2.223 177.541 175.328 -0.018 0.000 1.087 189 H CA 2.188 58.236 56.048 -0.001 0.000 1.319 189 H CB -0.111 29.680 29.762 0.049 0.000 1.379 189 H HN 0.324 nan 8.280 nan 0.000 0.501 190 Y N 0.674 121.047 120.300 0.122 0.000 2.224 190 Y HA -0.173 4.377 4.550 0.000 0.000 0.289 190 Y C 2.521 178.366 175.900 -0.091 0.000 1.146 190 Y CA 1.450 59.576 58.100 0.042 0.000 1.182 190 Y CB -0.874 37.615 38.460 0.049 0.000 0.983 190 Y HN 0.350 nan 8.280 nan 0.000 0.524 191 A N -0.256 122.443 122.820 -0.200 0.000 1.903 191 A HA -0.238 4.082 4.320 0.000 0.000 0.219 191 A C 2.333 179.648 177.584 -0.447 0.000 1.191 191 A CA 2.594 54.441 52.037 -0.317 0.000 0.638 191 A CB -1.409 17.463 19.000 -0.212 0.000 0.823 191 A HN 0.366 nan 8.150 nan 0.000 0.451 192 V N -0.456 119.212 119.914 -0.411 0.000 2.323 192 V HA -0.261 3.859 4.120 0.000 0.000 0.244 192 V C 2.671 178.426 176.094 -0.565 0.000 1.041 192 V CA 2.081 64.118 62.300 -0.438 0.000 1.025 192 V CB -0.805 30.835 31.823 -0.306 0.000 0.656 192 V HN 0.745 nan 8.190 nan 0.000 0.451 193 Q N 0.042 119.493 119.800 -0.581 0.000 2.112 193 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 193 Q C 2.252 177.887 176.000 -0.608 0.000 0.987 193 Q CA 2.204 57.643 55.803 -0.606 0.000 0.858 193 Q CB -0.293 28.254 28.738 -0.318 0.000 0.905 193 Q HN 0.647 nan 8.270 nan 0.000 0.420 194 A N 0.173 122.532 122.820 -0.768 0.000 1.940 194 A HA -0.135 4.185 4.320 0.000 0.000 0.219 194 A C 2.219 179.545 177.584 -0.430 0.000 1.176 194 A CA 1.667 53.331 52.037 -0.621 0.000 0.631 194 A CB -1.181 17.328 19.000 -0.819 0.000 0.814 194 A HN 0.605 nan 8.150 nan 0.000 0.446 195 G N -0.225 108.286 108.800 -0.481 0.000 2.408 195 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 195 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 195 G C 1.514 176.123 174.900 -0.486 0.000 1.150 195 G CA 0.960 45.795 45.100 -0.442 0.000 0.776 195 G HN 0.448 nan 8.290 nan 0.000 0.542 196 L N -0.070 120.766 121.223 -0.645 0.000 2.093 196 L HA 0.004 4.344 4.340 0.000 0.000 0.208 196 L C 2.809 179.478 176.870 -0.335 0.000 1.085 196 L CA 0.646 55.046 54.840 -0.732 0.000 0.755 196 L CB -0.402 40.791 42.059 -1.444 0.000 0.904 196 L HN 0.197 nan 8.230 nan 0.000 0.435 197 I N -0.178 120.250 120.570 -0.236 0.000 2.163 197 I HA -0.284 3.886 4.170 0.000 0.000 0.240 197 I C 2.432 178.537 176.117 -0.021 0.000 1.081 197 I CA 1.315 62.623 61.300 0.014 0.000 1.353 197 I CB -0.211 37.822 38.000 0.054 0.000 1.054 197 I HN 0.166 nan 8.210 nan 0.000 0.407 198 L N 0.349 121.512 121.223 -0.100 0.000 2.131 198 L HA -0.115 4.225 4.340 0.000 0.000 0.210 198 L C 2.320 179.122 176.870 -0.112 0.000 1.092 198 L CA 1.398 56.184 54.840 -0.091 0.000 0.759 198 L CB -0.829 41.132 42.059 -0.165 0.000 0.903 198 L HN 0.325 nan 8.230 nan 0.000 0.435 199 G N -1.671 107.031 108.800 -0.164 0.000 2.985 199 G HA2 0.003 3.963 3.960 0.000 0.000 0.209 199 G HA3 0.003 3.963 3.960 0.000 0.000 0.209 199 G C 0.497 175.355 174.900 -0.069 0.000 1.165 199 G CA -0.282 44.732 45.100 -0.142 0.000 0.776 199 G HN 0.466 nan 8.290 nan 0.000 0.541 200 Q N -0.770 119.020 119.800 -0.017 0.000 2.443 200 Q HA -0.198 4.142 4.340 0.000 0.000 0.337 200 Q C 0.591 176.643 176.000 0.086 0.000 1.401 200 Q CA -0.072 55.766 55.803 0.060 0.000 0.943 200 Q CB -1.798 26.968 28.738 0.047 0.000 1.177 200 Q HN 0.591 nan 8.270 nan 0.000 0.394 201 A N 1.207 124.088 122.820 0.102 0.000 2.488 201 A HA 0.440 4.760 4.320 0.000 0.000 0.249 201 A C -1.827 175.957 177.584 0.333 0.000 1.083 201 A CA -0.992 51.117 52.037 0.121 0.000 0.768 201 A CB 0.198 19.127 19.000 -0.118 0.000 1.017 201 A HN 0.126 nan 8.150 nan 0.000 0.496 202 P HA 0.066 nan 4.420 nan 0.000 0.266 202 P C 0.462 177.903 177.300 0.236 0.000 1.195 202 P CA 0.037 63.238 63.100 0.169 0.000 0.768 202 P CB 0.444 32.213 31.700 0.115 0.000 0.838 203 E N 2.215 122.439 120.200 0.040 0.000 2.097 203 E HA -0.259 4.091 4.350 0.000 0.000 0.196 203 E C 1.893 178.541 176.600 0.080 0.000 1.000 203 E CA 1.724 58.049 56.400 -0.125 0.000 0.804 203 E CB -0.485 29.098 29.700 -0.196 0.000 0.740 203 E HN 0.530 nan 8.360 nan 0.000 0.454 204 A N 1.059 123.937 122.820 0.097 0.000 2.076 204 A HA -0.243 4.077 4.320 0.000 0.000 0.220 204 A C 1.936 179.620 177.584 0.167 0.000 1.160 204 A CA 1.338 53.439 52.037 0.106 0.000 0.653 204 A CB -0.280 18.761 19.000 0.069 0.000 0.801 204 A HN 0.227 nan 8.150 nan 0.000 0.455 205 Q N -2.249 117.709 119.800 0.263 0.000 2.398 205 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 205 Q C 1.544 177.780 176.000 0.394 0.000 0.932 205 Q CA 0.390 56.369 55.803 0.293 0.000 0.916 205 Q CB -0.069 28.871 28.738 0.336 0.000 1.024 205 Q HN 0.872 nan 8.270 nan 0.000 0.504 206 W N 1.434 122.804 121.300 0.117 0.000 2.335 206 W HA -0.105 4.555 4.660 -0.000 0.000 0.311 206 W C -0.759 175.824 176.519 0.106 0.000 1.213 206 W CA 0.915 58.322 57.345 0.104 0.000 1.274 206 W CB -1.820 27.669 29.460 0.050 0.000 1.148 206 W HN 0.211 nan 8.180 nan 0.000 0.498 207 P HA -0.177 nan 4.420 nan 0.000 0.215 207 P C 1.596 178.977 177.300 0.136 0.000 1.153 207 P CA 3.083 66.297 63.100 0.190 0.000 0.853 207 P CB -0.372 31.411 31.700 0.139 0.000 0.788 208 A N -1.589 121.285 122.820 0.091 0.000 1.873 208 A HA -0.204 4.116 4.320 0.000 0.000 0.215 208 A C 2.170 179.751 177.584 -0.004 0.000 1.186 208 A CA 1.386 53.423 52.037 -0.000 0.000 0.616 208 A CB -1.894 17.041 19.000 -0.108 0.000 0.823 208 A HN 0.137 nan 8.150 nan 0.000 0.442 209 Y N -0.010 120.281 120.300 -0.015 0.000 2.224 209 Y HA -0.130 4.420 4.550 0.001 0.000 0.289 209 Y C 2.177 178.077 175.900 -0.000 0.000 1.146 209 Y CA 1.499 59.568 58.100 -0.053 0.000 1.182 209 Y CB -0.173 38.155 38.460 -0.219 0.000 0.983 209 Y HN 0.181 nan 8.280 nan 0.000 0.524 210 L N -0.725 120.566 121.223 0.112 0.000 2.240 210 L HA -0.163 4.177 4.340 0.000 0.000 0.211 210 L C 2.178 179.100 176.870 0.087 0.000 1.106 210 L CA 0.860 55.696 54.840 -0.006 0.000 0.793 210 L CB -0.415 41.642 42.059 -0.004 0.000 0.927 210 L HN 0.272 nan 8.230 nan 0.000 0.446 211 Q N -0.507 119.373 119.800 0.133 0.000 2.083 211 Q HA -0.204 4.136 4.340 0.000 0.000 0.198 211 Q C 2.116 178.213 176.000 0.161 0.000 0.969 211 Q CA 1.600 57.485 55.803 0.136 0.000 0.838 211 Q CB -0.151 28.658 28.738 0.117 0.000 0.900 211 Q HN 0.422 nan 8.270 nan 0.000 0.436 212 F N 1.270 121.252 119.950 0.054 0.000 2.095 212 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 212 F C 2.061 177.939 175.800 0.129 0.000 1.104 212 F CA 1.539 59.601 58.000 0.104 0.000 1.232 212 F CB -0.488 38.515 39.000 0.006 0.000 0.987 212 F HN -0.001 nan 8.300 nan 0.000 0.475 213 A N 0.217 122.927 122.820 -0.183 0.000 1.908 213 A HA -0.209 4.111 4.320 0.000 0.000 0.218 213 A C 1.966 179.493 177.584 -0.096 0.000 1.181 213 A CA 2.077 53.944 52.037 -0.283 0.000 0.627 213 A CB -1.114 17.758 19.000 -0.213 0.000 0.818 213 A HN 0.499 nan 8.150 nan 0.000 0.445 214 D N -0.131 120.288 120.400 0.033 0.000 2.144 214 D HA 0.011 4.651 4.640 0.000 0.000 0.200 214 D C 2.195 178.544 176.300 0.081 0.000 0.978 214 D CA 1.405 55.471 54.000 0.110 0.000 0.833 214 D CB -0.388 40.505 40.800 0.156 0.000 0.961 214 D HN 0.430 nan 8.370 nan 0.000 0.470 215 A N 0.187 123.056 122.820 0.082 0.000 1.898 215 A HA -0.126 4.194 4.320 0.000 0.000 0.216 215 A C 2.074 179.776 177.584 0.197 0.000 1.181 215 A CA 0.735 52.853 52.037 0.136 0.000 0.620 215 A CB -0.915 18.201 19.000 0.193 0.000 0.819 215 A HN 0.228 nan 8.150 nan 0.000 0.442 216 F N 1.140 121.054 119.950 -0.060 0.000 2.134 216 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 216 F C 2.333 178.132 175.800 -0.001 0.000 1.097 216 F CA 1.521 59.435 58.000 -0.143 0.000 1.264 216 F CB -0.572 38.007 39.000 -0.702 0.000 1.001 216 F HN 0.220 nan 8.300 nan 0.000 0.479 217 G N 0.401 109.246 108.800 0.075 0.000 2.418 217 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 217 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 217 G C 1.566 176.476 174.900 0.016 0.000 1.158 217 G CA 1.009 46.139 45.100 0.051 0.000 0.771 217 G HN 0.411 nan 8.290 nan 0.000 0.545 218 L N 1.406 122.623 121.223 -0.011 0.000 2.027 218 L HA 0.192 4.532 4.340 0.000 0.000 0.206 218 L C 3.079 179.805 176.870 -0.239 0.000 1.074 218 L CA 2.176 56.975 54.840 -0.068 0.000 0.745 218 L CB -0.899 41.150 42.059 -0.016 0.000 0.898 218 L HN 0.232 nan 8.230 nan 0.000 0.433 219 A N -0.751 121.900 122.820 -0.280 0.000 1.908 219 A HA -0.302 4.018 4.320 0.000 0.000 0.218 219 A C 2.319 179.321 177.584 -0.971 0.000 1.181 219 A CA 1.977 53.670 52.037 -0.574 0.000 0.627 219 A CB -1.331 17.419 19.000 -0.416 0.000 0.818 219 A HN 0.596 nan 8.150 nan 0.000 0.445 220 F N 0.639 120.025 119.950 -0.941 0.000 2.091 220 F HA -0.282 4.245 4.527 0.000 0.000 0.299 220 F C 2.378 177.952 175.800 -0.376 0.000 1.103 220 F CA 2.549 60.179 58.000 -0.616 0.000 1.228 220 F CB -0.325 38.492 39.000 -0.304 0.000 0.984 220 F HN 0.338 nan 8.300 nan 0.000 0.477 221 Q N 0.735 120.320 119.800 -0.359 0.000 2.123 221 Q HA -0.075 4.265 4.340 0.000 0.000 0.199 221 Q C 2.028 177.730 176.000 -0.497 0.000 0.966 221 Q CA 2.086 57.614 55.803 -0.458 0.000 0.845 221 Q CB -0.490 28.003 28.738 -0.409 0.000 0.907 221 Q HN 0.633 nan 8.270 nan 0.000 0.439 222 I N -0.362 119.885 120.570 -0.538 0.000 2.226 222 I HA -0.264 3.906 4.170 0.000 0.000 0.245 222 I C 1.878 177.788 176.117 -0.344 0.000 1.100 222 I CA 1.238 62.201 61.300 -0.561 0.000 1.374 222 I CB -0.368 37.205 38.000 -0.711 0.000 1.057 222 I HN 0.254 nan 8.210 nan 0.000 0.413 223 Y N 1.572 121.550 120.300 -0.538 0.000 2.181 223 Y HA -0.321 4.229 4.550 0.000 0.000 0.288 223 Y C 2.174 177.878 175.900 -0.326 0.000 1.146 223 Y CA 1.980 59.842 58.100 -0.397 0.000 1.164 223 Y CB -0.431 37.762 38.460 -0.445 0.000 0.982 223 Y HN 0.244 nan 8.280 nan 0.000 0.515 224 D N -0.558 119.566 120.400 -0.459 0.000 2.117 224 D HA -0.187 4.453 4.640 0.000 0.000 0.197 224 D C 1.641 177.755 176.300 -0.309 0.000 0.987 224 D CA 1.803 55.528 54.000 -0.457 0.000 0.829 224 D CB -0.135 40.313 40.800 -0.586 0.000 0.961 224 D HN 0.297 nan 8.370 nan 0.000 0.460 225 D N -0.330 119.924 120.400 -0.244 0.000 2.117 225 D HA -0.115 4.525 4.640 0.000 0.000 0.197 225 D C 2.184 178.409 176.300 -0.125 0.000 0.987 225 D CA 0.647 54.578 54.000 -0.115 0.000 0.829 225 D CB -0.239 40.565 40.800 0.007 0.000 0.961 225 D HN 0.370 nan 8.370 nan 0.000 0.460 226 I N 0.408 120.870 120.570 -0.180 0.000 2.179 226 I HA -0.238 3.932 4.170 0.000 0.000 0.242 226 I C 2.366 178.340 176.117 -0.237 0.000 1.088 226 I CA 0.721 61.914 61.300 -0.180 0.000 1.357 226 I CB -0.173 37.725 38.000 -0.170 0.000 1.051 226 I HN 0.001 nan 8.210 nan 0.000 0.409 227 L N 0.210 121.208 121.223 -0.375 0.000 2.131 227 L HA -0.237 4.103 4.340 0.000 0.000 0.210 227 L C 2.024 178.785 176.870 -0.181 0.000 1.092 227 L CA 1.220 55.864 54.840 -0.326 0.000 0.759 227 L CB -0.659 41.153 42.059 -0.412 0.000 0.903 227 L HN 0.241 nan 8.230 nan 0.000 0.435 228 D N -0.557 119.751 120.400 -0.154 0.000 2.178 228 D HA -0.147 4.493 4.640 0.000 0.000 0.201 228 D C 2.205 178.465 176.300 -0.066 0.000 0.980 228 D CA 0.972 54.917 54.000 -0.092 0.000 0.842 228 D CB 0.021 40.778 40.800 -0.073 0.000 0.948 228 D HN 0.077 nan 8.370 nan 0.000 0.472 229 V N 0.333 120.206 119.914 -0.069 0.000 2.302 229 V HA -0.142 3.978 4.120 0.000 0.000 0.243 229 V C 2.549 178.615 176.094 -0.046 0.000 1.036 229 V CA 1.522 63.795 62.300 -0.046 0.000 1.020 229 V CB -0.499 31.303 31.823 -0.035 0.000 0.657 229 V HN 0.204 nan 8.190 nan 0.000 0.453 230 V N -2.198 117.678 119.914 -0.063 0.000 2.951 230 V HA 0.109 4.229 4.120 0.000 0.000 0.255 230 V C 0.976 177.044 176.094 -0.044 0.000 1.088 230 V CA 0.716 62.987 62.300 -0.049 0.000 1.109 230 V CB -0.276 31.517 31.823 -0.050 0.000 0.724 230 V HN 0.411 nan 8.190 nan 0.000 0.471 231 S N 0.781 116.446 115.700 -0.058 0.000 2.747 231 S HA 0.670 5.140 4.470 0.000 0.000 0.300 231 S C 0.251 174.831 174.600 -0.032 0.000 1.121 231 S CA 0.081 58.254 58.200 -0.045 0.000 0.995 231 S CB 1.711 64.874 63.200 -0.061 0.000 1.113 231 S HN 0.861 nan 8.310 nan 0.000 0.547 245 D N 1.325 121.752 120.400 0.044 0.000 2.144 245 D HA -0.081 4.559 4.640 0.000 0.000 0.200 245 D C 1.774 178.079 176.300 0.009 0.000 0.978 245 D CA 1.605 55.637 54.000 0.052 0.000 0.833 245 D CB 0.006 40.894 40.800 0.147 0.000 0.961 245 D HN 0.801 nan 8.370 nan 0.000 0.470 246 E N -0.116 120.079 120.200 -0.008 0.000 2.385 246 E HA 0.136 4.486 4.350 0.000 0.000 0.194 246 E C 1.718 178.315 176.600 -0.005 0.000 1.013 246 E CA 0.381 56.767 56.400 -0.023 0.000 0.866 246 E CB 0.144 29.822 29.700 -0.037 0.000 0.832 246 E HN 0.130 nan 8.360 nan 0.000 0.500 247 A N 1.642 124.463 122.820 0.001 0.000 2.119 247 A HA -0.061 4.259 4.320 0.000 0.000 0.216 247 A C 1.972 179.556 177.584 0.001 0.000 1.152 247 A CA 0.791 52.830 52.037 0.003 0.000 0.708 247 A CB -0.094 18.908 19.000 0.002 0.000 0.805 247 A HN -0.090 nan 8.150 nan 0.000 0.460 248 K N 0.877 121.275 120.400 -0.003 0.000 2.155 248 K HA 0.017 4.337 4.320 0.000 0.000 0.203 248 K C 0.214 176.798 176.600 -0.026 0.000 1.052 248 K CA 0.643 56.923 56.287 -0.012 0.000 0.948 248 K CB -0.177 32.318 32.500 -0.009 0.000 0.728 248 K HN 0.359 nan 8.250 nan 0.000 0.448 249 N N 1.395 120.082 118.700 -0.022 0.000 3.052 249 N HA 0.016 4.756 4.740 0.000 0.000 0.302 249 N C -0.701 174.816 175.510 0.012 0.000 1.332 249 N CA 0.130 53.159 53.050 -0.036 0.000 1.129 249 N CB 0.284 38.745 38.487 -0.043 0.000 1.436 249 N HN 0.246 nan 8.380 nan 0.000 0.536 250 T N -4.244 110.320 114.554 0.016 0.000 2.901 250 T HA 0.324 4.674 4.350 0.000 0.000 0.293 250 T C 1.054 175.792 174.700 0.063 0.000 1.084 250 T CA -0.632 61.526 62.100 0.097 0.000 1.008 250 T CB 1.030 69.943 68.868 0.075 0.000 1.170 250 T HN -0.031 nan 8.240 nan 0.000 0.509 251 Y N 1.384 121.714 120.300 0.050 0.000 2.114 251 Y HA 0.033 4.583 4.550 0.000 0.000 0.282 251 Y C -0.686 175.213 175.900 -0.001 0.000 1.165 251 Y CA 1.838 59.952 58.100 0.023 0.000 1.148 251 Y CB -1.773 36.696 38.460 0.014 0.000 0.972 251 Y HN 0.550 nan 8.280 nan 0.000 0.504 252 P HA -0.072 nan 4.420 nan 0.000 0.221 252 P C 1.679 178.993 177.300 0.023 0.000 1.150 252 P CA 1.915 65.050 63.100 0.059 0.000 0.800 252 P CB -0.251 31.469 31.700 0.033 0.000 0.787 253 G N 0.186 108.993 108.800 0.012 0.000 2.422 253 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 253 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 253 G C 1.542 176.424 174.900 -0.031 0.000 1.146 253 G CA 0.747 45.841 45.100 -0.010 0.000 0.769 253 G HN 0.189 nan 8.290 nan 0.000 0.547 254 K N -0.110 120.256 120.400 -0.058 0.000 2.128 254 K HA 0.266 4.587 4.320 0.000 0.000 0.202 254 K C 2.181 178.749 176.600 -0.054 0.000 1.050 254 K CA 0.479 56.715 56.287 -0.085 0.000 0.966 254 K CB -0.206 32.190 32.500 -0.173 0.000 0.759 254 K HN 0.349 nan 8.250 nan 0.000 0.454 255 L N -0.518 120.688 121.223 -0.028 0.000 2.701 255 L HA 0.244 4.584 4.340 0.000 0.000 0.238 255 L C 0.525 177.404 176.870 0.014 0.000 1.106 255 L CA -0.001 54.838 54.840 -0.001 0.000 0.898 255 L CB 0.453 42.532 42.059 0.034 0.000 1.188 255 L HN 0.272 nan 8.230 nan 0.000 0.508 256 G N 0.061 108.870 108.800 0.015 0.000 2.730 256 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 256 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 256 G C 0.232 175.149 174.900 0.029 0.000 1.343 256 G CA -0.339 44.771 45.100 0.017 0.000 0.826 256 G HN -0.009 nan 8.290 nan 0.000 0.582 257 L N 0.346 121.581 121.223 0.021 0.000 2.046 257 L HA -0.017 4.323 4.340 0.000 0.000 0.208 257 L C 3.046 179.931 176.870 0.026 0.000 1.077 257 L CA 1.713 56.566 54.840 0.021 0.000 0.747 257 L CB -0.405 41.660 42.059 0.011 0.000 0.896 257 L HN 0.662 nan 8.230 nan 0.000 0.432 258 I N -0.634 119.949 120.570 0.022 0.000 2.226 258 I HA -0.214 3.956 4.170 0.000 0.000 0.245 258 I C 2.547 178.681 176.117 0.028 0.000 1.100 258 I CA 1.419 62.732 61.300 0.022 0.000 1.374 258 I CB -0.712 37.297 38.000 0.016 0.000 1.057 258 I HN 0.266 nan 8.210 nan 0.000 0.413 259 G N 0.305 109.126 108.800 0.034 0.000 2.422 259 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 259 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 259 G C 1.852 176.800 174.900 0.080 0.000 1.146 259 G CA 0.781 45.910 45.100 0.047 0.000 0.769 259 G HN 0.485 nan 8.290 nan 0.000 0.547 260 A N 1.160 124.036 122.820 0.092 0.000 1.877 260 A HA -0.108 4.212 4.320 0.000 0.000 0.216 260 A C 2.171 179.778 177.584 0.040 0.000 1.186 260 A CA 2.058 54.168 52.037 0.122 0.000 0.620 260 A CB -0.594 18.474 19.000 0.113 0.000 0.822 260 A HN 0.428 nan 8.150 nan 0.000 0.443 261 N N -0.626 118.092 118.700 0.030 0.000 2.244 261 N HA -0.139 4.601 4.740 0.000 0.000 0.183 261 N C 1.923 177.439 175.510 0.010 0.000 1.016 261 N CA 1.350 54.412 53.050 0.019 0.000 0.866 261 N CB -0.172 38.333 38.487 0.030 0.000 0.980 261 N HN 0.450 nan 8.380 nan 0.000 0.430 262 Q N -0.212 119.598 119.800 0.017 0.000 2.124 262 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 262 Q C 2.010 178.013 176.000 0.005 0.000 0.977 262 Q CA 1.360 57.170 55.803 0.010 0.000 0.850 262 Q CB -0.388 28.360 28.738 0.016 0.000 0.901 262 Q HN 0.503 nan 8.270 nan 0.000 0.429 263 A N 0.986 123.818 122.820 0.020 0.000 1.902 263 A HA -0.180 4.140 4.320 0.000 0.000 0.217 263 A C 2.127 179.665 177.584 -0.077 0.000 1.181 263 A CA 1.309 53.349 52.037 0.006 0.000 0.623 263 A CB -0.652 18.395 19.000 0.077 0.000 0.818 263 A HN 0.332 nan 8.150 nan 0.000 0.443 264 L N -0.003 121.157 121.223 -0.105 0.000 1.994 264 L HA -0.121 4.220 4.340 0.000 0.000 0.208 264 L C 2.256 179.076 176.870 -0.083 0.000 1.071 264 L CA 1.868 56.626 54.840 -0.136 0.000 0.745 264 L CB -0.485 41.513 42.059 -0.102 0.000 0.892 264 L HN 0.430 nan 8.230 nan 0.000 0.431 265 I N -0.245 120.301 120.570 -0.041 0.000 2.208 265 I HA -0.319 3.851 4.170 0.000 0.000 0.245 265 I C 2.205 178.304 176.117 -0.030 0.000 1.097 265 I CA 1.779 63.063 61.300 -0.027 0.000 1.363 265 I CB -0.452 37.539 38.000 -0.015 0.000 1.051 265 I HN 0.381 nan 8.210 nan 0.000 0.413 266 D N 0.174 120.558 120.400 -0.026 0.000 2.144 266 D HA -0.149 4.491 4.640 0.000 0.000 0.199 266 D C 2.111 178.407 176.300 -0.007 0.000 0.984 266 D CA 1.505 55.502 54.000 -0.005 0.000 0.834 266 D CB 0.073 40.874 40.800 0.001 0.000 0.955 266 D HN 0.198 nan 8.370 nan 0.000 0.465 267 T N 0.050 114.572 114.554 -0.053 0.000 2.737 267 T HA -0.051 4.299 4.350 0.000 0.000 0.265 267 T C 2.156 176.747 174.700 -0.182 0.000 1.038 267 T CA 0.754 62.809 62.100 -0.075 0.000 1.144 267 T CB -0.239 68.573 68.868 -0.093 0.000 0.866 267 T HN 0.165 nan 8.240 nan 0.000 0.434 268 I N 0.755 121.164 120.570 -0.267 0.000 2.145 268 I HA -0.299 3.871 4.170 0.000 0.000 0.244 268 I C 2.639 178.411 176.117 -0.574 0.000 1.075 268 I CA 1.681 62.591 61.300 -0.650 0.000 1.332 268 I CB -0.478 37.343 38.000 -0.299 0.000 1.033 268 I HN 0.412 nan 8.210 nan 0.000 0.410 269 H N 0.808 119.701 119.070 -0.296 0.000 2.387 269 H HA -0.158 4.398 4.556 0.000 0.000 0.299 269 H C 2.445 177.687 175.328 -0.143 0.000 1.090 269 H CA 1.957 57.893 56.048 -0.187 0.000 1.332 269 H CB 0.172 29.872 29.762 -0.104 0.000 1.386 269 H HN 0.424 nan 8.280 nan 0.000 0.516 270 S N -0.348 115.291 115.700 -0.101 0.000 2.368 270 S HA -0.089 4.382 4.470 0.000 0.000 0.225 270 S C 2.470 177.030 174.600 -0.066 0.000 1.030 270 S CA 1.153 59.316 58.200 -0.063 0.000 0.999 270 S CB -0.966 62.241 63.200 0.012 0.000 0.844 270 S HN 0.496 nan 8.310 nan 0.000 0.459 271 G N 0.907 109.660 108.800 -0.077 0.000 2.408 271 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 271 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 271 G C 1.541 176.597 174.900 0.259 0.000 1.150 271 G CA 0.668 45.891 45.100 0.205 0.000 0.776 271 G HN 0.611 nan 8.290 nan 0.000 0.542 272 Q N 0.234 120.003 119.800 -0.052 0.000 2.061 272 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 272 Q C 3.020 178.952 176.000 -0.112 0.000 0.984 272 Q CA 1.396 57.173 55.803 -0.042 0.000 0.846 272 Q CB -0.297 28.334 28.738 -0.178 0.000 0.902 272 Q HN 0.464 nan 8.270 nan 0.000 0.421 273 A N 1.045 123.720 122.820 -0.241 0.000 1.940 273 A HA -0.170 4.150 4.320 0.000 0.000 0.219 273 A C 2.290 179.826 177.584 -0.081 0.000 1.176 273 A CA 1.660 53.579 52.037 -0.198 0.000 0.631 273 A CB -0.839 18.014 19.000 -0.245 0.000 0.814 273 A HN 0.419 nan 8.150 nan 0.000 0.446 274 A N -0.460 122.347 122.820 -0.022 0.000 1.902 274 A HA -0.036 4.284 4.320 0.000 0.000 0.217 274 A C 2.157 179.712 177.584 -0.048 0.000 1.181 274 A CA 1.509 53.554 52.037 0.013 0.000 0.623 274 A CB -0.508 18.553 19.000 0.102 0.000 0.818 274 A HN 0.473 nan 8.150 nan 0.000 0.443 275 L N -1.169 120.013 121.223 -0.068 0.000 2.179 275 L HA -0.151 4.190 4.340 0.000 0.000 0.208 275 L C 2.645 179.401 176.870 -0.190 0.000 1.096 275 L CA 0.951 55.660 54.840 -0.220 0.000 0.779 275 L CB -0.436 41.446 42.059 -0.295 0.000 0.922 275 L HN 0.483 nan 8.230 nan 0.000 0.443 276 Q N -0.298 119.429 119.800 -0.123 0.000 2.364 276 Q HA -0.137 4.203 4.340 0.000 0.000 0.209 276 Q C 2.157 178.105 176.000 -0.088 0.000 0.977 276 Q CA 1.056 56.799 55.803 -0.100 0.000 0.885 276 Q CB -0.233 28.457 28.738 -0.080 0.000 0.941 276 Q HN 0.571 nan 8.270 nan 0.000 0.464 277 G N 0.432 109.178 108.800 -0.091 0.000 2.448 277 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 277 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 277 G C 0.529 175.375 174.900 -0.089 0.000 1.127 277 G CA 0.313 45.369 45.100 -0.074 0.000 0.766 277 G HN 0.135 nan 8.290 nan 0.000 0.552 278 L N 0.677 121.814 121.223 -0.144 0.000 2.421 278 L HA 0.348 4.688 4.340 0.000 0.000 0.263 278 L C -2.038 174.769 176.870 -0.105 0.000 1.122 278 L CA -2.106 52.647 54.840 -0.145 0.000 0.804 278 L CB 0.876 42.775 42.059 -0.268 0.000 1.150 278 L HN -0.139 nan 8.230 nan 0.000 0.457 279 P HA 0.036 nan 4.420 nan 0.000 0.266 279 P C -0.581 176.679 177.300 -0.066 0.000 1.195 279 P CA -0.330 62.738 63.100 -0.052 0.000 0.768 279 P CB 0.331 32.013 31.700 -0.030 0.000 0.838 280 T N -0.173 114.348 114.554 -0.055 0.000 2.926 280 T HA 0.485 4.835 4.350 0.000 0.000 0.307 280 T C 0.115 174.788 174.700 -0.045 0.000 1.059 280 T CA -0.402 61.664 62.100 -0.057 0.000 1.122 280 T CB 0.008 68.851 68.868 -0.043 0.000 0.972 280 T HN 0.512 nan 8.240 nan 0.000 0.545 281 S N 0.376 116.046 115.700 -0.049 0.000 2.587 281 S HA 0.383 4.853 4.470 0.000 0.000 0.269 281 S C 0.813 175.394 174.600 -0.032 0.000 1.154 281 S CA -0.224 57.957 58.200 -0.032 0.000 0.824 281 S CB 1.159 64.343 63.200 -0.027 0.000 1.118 281 S HN 0.764 nan 8.310 nan 0.000 0.462 282 T N 0.536 115.082 114.554 -0.014 0.000 2.788 282 T HA -0.118 4.232 4.350 0.000 0.000 0.268 282 T C 1.473 176.169 174.700 -0.007 0.000 1.044 282 T CA 2.318 64.414 62.100 -0.006 0.000 1.139 282 T CB -0.564 68.311 68.868 0.011 0.000 0.867 282 T HN 0.650 nan 8.240 nan 0.000 0.454 283 Q N 0.333 120.129 119.800 -0.006 0.000 2.167 283 Q HA 0.134 4.474 4.340 0.000 0.000 0.202 283 Q C 2.491 178.443 176.000 -0.079 0.000 0.970 283 Q CA 1.182 56.977 55.803 -0.014 0.000 0.855 283 Q CB -0.125 28.613 28.738 0.000 0.000 0.911 283 Q HN 0.455 nan 8.270 nan 0.000 0.438 284 R N 0.240 120.683 120.500 -0.094 0.000 2.153 284 R HA -0.062 4.278 4.340 0.000 0.000 0.218 284 R C 1.107 177.309 176.300 -0.163 0.000 1.072 284 R CA 1.001 57.002 56.100 -0.166 0.000 0.990 284 R CB 0.064 30.255 30.300 -0.181 0.000 0.889 284 R HN 0.307 nan 8.270 nan 0.000 0.452 285 D N 0.801 121.143 120.400 -0.097 0.000 2.144 285 D HA -0.126 4.514 4.640 0.000 0.000 0.200 285 D C 1.282 177.546 176.300 -0.060 0.000 0.978 285 D CA 1.118 55.078 54.000 -0.066 0.000 0.833 285 D CB -0.178 40.601 40.800 -0.036 0.000 0.961 285 D HN 0.095 nan 8.370 nan 0.000 0.470 286 D N 0.397 120.760 120.400 -0.062 0.000 2.104 286 D HA -0.135 4.505 4.640 0.000 0.000 0.194 286 D C 2.145 178.387 176.300 -0.097 0.000 0.994 286 D CA 0.391 54.350 54.000 -0.068 0.000 0.830 286 D CB -0.339 40.432 40.800 -0.047 0.000 0.959 286 D HN 0.132 nan 8.370 nan 0.000 0.452 287 L N 0.898 121.991 121.223 -0.216 0.000 2.017 287 L HA -0.049 4.291 4.340 0.000 0.000 0.208 287 L C 2.148 178.875 176.870 -0.238 0.000 1.073 287 L CA 1.790 56.401 54.840 -0.383 0.000 0.745 287 L CB -0.858 40.864 42.059 -0.562 0.000 0.894 287 L HN -0.011 nan 8.230 nan 0.000 0.432 288 A N -0.369 122.338 122.820 -0.188 0.000 1.948 288 A HA -0.201 4.120 4.320 0.000 0.000 0.220 288 A C 2.390 180.100 177.584 0.209 0.000 1.177 288 A CA 1.872 53.936 52.037 0.045 0.000 0.636 288 A CB -1.202 17.805 19.000 0.013 0.000 0.815 288 A HN 0.585 nan 8.150 nan 0.000 0.449 289 A N -1.674 121.205 122.820 0.098 0.000 2.121 289 A HA 0.086 4.406 4.320 0.000 0.000 0.218 289 A C 1.694 179.275 177.584 -0.004 0.000 1.154 289 A CA 1.037 53.100 52.037 0.043 0.000 0.679 289 A CB -0.769 18.199 19.000 -0.053 0.000 0.795 289 A HN 0.437 nan 8.150 nan 0.000 0.458 290 F N -1.148 118.692 119.950 -0.183 0.000 2.250 290 F HA -0.139 4.388 4.527 -0.000 0.000 0.301 290 F C 1.675 177.451 175.800 -0.040 0.000 1.077 290 F CA 1.047 58.928 58.000 -0.199 0.000 1.348 290 F CB -0.666 38.136 39.000 -0.329 0.000 1.040 290 F HN 0.293 nan 8.300 nan 0.000 0.509 291 F N -0.016 120.125 119.950 0.317 0.000 2.365 291 F HA -0.153 4.375 4.527 0.001 0.000 0.300 291 F C 2.616 178.375 175.800 -0.068 0.000 1.090 291 F CA 1.137 59.270 58.000 0.221 0.000 1.408 291 F CB -1.154 38.025 39.000 0.298 0.000 1.060 291 F HN -0.038 nan 8.300 nan 0.000 0.534 292 S N -1.596 114.112 115.700 0.014 0.000 2.603 292 S HA -0.173 4.297 4.470 0.000 0.000 0.229 292 S C 1.688 176.131 174.600 -0.262 0.000 0.972 292 S CA 0.302 58.438 58.200 -0.107 0.000 0.935 292 S CB -1.047 62.084 63.200 -0.114 0.000 0.769 292 S HN 0.349 nan 8.310 nan 0.000 0.536 293 Y N 1.371 121.420 120.300 -0.418 0.000 2.384 293 Y HA 0.142 4.692 4.550 0.000 0.000 0.289 293 Y C 0.273 175.761 175.900 -0.687 0.000 1.152 293 Y CA -0.064 57.693 58.100 -0.570 0.000 1.258 293 Y CB -0.447 37.589 38.460 -0.707 0.000 0.979 293 Y HN 0.302 nan 8.280 nan 0.000 0.549 294 F N 0.516 120.327 119.950 -0.232 0.000 2.334 294 F HA 0.222 4.749 4.527 -0.000 0.000 0.367 294 F C 0.097 175.655 175.800 -0.403 0.000 1.115 294 F CA -2.090 55.446 58.000 -0.774 0.000 1.116 294 F CB 0.259 38.913 39.000 -0.578 0.000 1.230 294 F HN -0.223 nan 8.300 nan 0.000 0.484 295 D N 2.476 122.785 120.400 -0.153 0.000 2.352 295 D HA 0.032 4.672 4.640 0.000 0.000 0.245 295 D C 1.144 177.554 176.300 0.184 0.000 1.224 295 D CA 0.046 54.110 54.000 0.106 0.000 0.879 295 D CB 0.962 41.886 40.800 0.206 0.000 1.057 295 D HN 0.620 nan 8.370 nan 0.000 0.491 296 T N 0.501 115.123 114.554 0.113 0.000 3.252 296 T HA 0.074 4.424 4.350 0.000 0.000 0.250 296 T C 0.902 175.656 174.700 0.089 0.000 1.123 296 T CA 0.291 62.454 62.100 0.105 0.000 1.006 296 T CB -0.014 68.893 68.868 0.066 0.000 0.992 296 T HN 0.431 nan 8.240 nan 0.000 0.547 297 E N -0.121 120.137 120.200 0.095 0.000 2.562 297 E HA 0.240 4.590 4.350 0.000 0.000 0.214 297 E C 1.849 178.494 176.600 0.076 0.000 0.979 297 E CA -0.405 56.038 56.400 0.071 0.000 1.002 297 E CB 0.224 29.956 29.700 0.054 0.000 1.048 297 E HN 0.137 nan 8.360 nan 0.000 0.488 298 R N 1.253 121.820 120.500 0.112 0.000 2.170 298 R HA -0.147 4.193 4.340 0.000 0.000 0.242 298 R C 2.113 178.442 176.300 0.049 0.000 1.145 298 R CA 1.538 57.696 56.100 0.097 0.000 0.984 298 R CB -0.621 29.772 30.300 0.155 0.000 0.869 298 R HN 0.209 nan 8.270 nan 0.000 0.455 299 V N -1.546 118.397 119.914 0.047 0.000 2.626 299 V HA -0.051 4.069 4.120 0.000 0.000 0.252 299 V C 0.581 176.687 176.094 0.020 0.000 1.067 299 V CA 0.930 63.244 62.300 0.024 0.000 1.081 299 V CB -0.666 31.172 31.823 0.026 0.000 0.686 299 V HN 0.140 nan 8.190 nan 0.000 0.468 300 N N 0.000 118.716 118.700 0.027 0.000 1.763 300 N HA 0.000 4.740 4.740 0.000 0.000 0.220 300 N CA 0.000 53.063 53.050 0.022 0.000 0.885 300 N CB 0.000 38.501 38.487 0.023 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667