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 1xpm_1_C DATA FIRST_RESID 2 DATA SEQUENCE AIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAC YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVG EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPELE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.535 177.584 -0.082 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.009 19.000 0.014 0.000 0.831 3 I N 0.432 120.925 120.570 -0.127 0.000 2.647 3 I HA 0.770 4.940 4.170 0.000 0.000 0.295 3 I C 0.626 176.692 176.117 -0.086 0.000 1.078 3 I CA -0.060 61.119 61.300 -0.201 0.000 1.048 3 I CB 2.476 40.280 38.000 -0.327 0.000 1.239 3 I HN 1.291 nan 8.210 nan 0.000 0.421 4 G N 4.911 113.675 108.800 -0.061 0.000 2.364 4 G HA2 0.397 4.357 3.960 0.000 0.000 0.286 4 G HA3 0.397 4.357 3.960 0.000 0.000 0.286 4 G C -1.377 173.519 174.900 -0.006 0.000 1.241 4 G CA -0.818 44.271 45.100 -0.018 0.000 0.887 4 G HN 0.404 nan 8.290 nan 0.000 0.484 5 I N 1.529 122.110 120.570 0.018 0.000 2.363 5 I HA 0.177 4.347 4.170 0.000 0.000 0.292 5 I C 0.768 176.902 176.117 0.029 0.000 1.075 5 I CA 0.047 61.364 61.300 0.028 0.000 1.333 5 I CB 1.420 39.455 38.000 0.057 0.000 1.415 5 I HN 0.614 nan 8.210 nan 0.000 0.502 6 D N 5.306 125.719 120.400 0.022 0.000 2.262 6 D HA 0.056 4.696 4.640 0.000 0.000 0.212 6 D C 0.269 176.592 176.300 0.037 0.000 0.964 6 D CA 1.336 55.342 54.000 0.010 0.000 0.875 6 D CB 0.580 41.386 40.800 0.009 0.000 0.996 6 D HN 0.193 nan 8.370 nan 0.000 0.497 7 K N -0.003 120.434 120.400 0.063 0.000 2.527 7 K HA 0.473 4.793 4.320 0.000 0.000 0.260 7 K C -1.324 175.340 176.600 0.108 0.000 0.937 7 K CA -0.740 55.607 56.287 0.099 0.000 0.826 7 K CB 2.663 35.216 32.500 0.089 0.000 1.359 7 K HN 0.086 nan 8.250 nan 0.000 0.434 8 I N 1.249 121.912 120.570 0.155 0.000 2.775 8 I HA 0.437 4.607 4.170 0.000 0.000 0.295 8 I C -1.798 174.466 176.117 0.246 0.000 1.287 8 I CA -0.399 61.003 61.300 0.170 0.000 1.029 8 I CB 2.290 40.393 38.000 0.172 0.000 1.282 8 I HN 0.699 nan 8.210 nan 0.000 0.426 9 N N 4.782 123.624 118.700 0.236 0.000 2.823 9 N HA 0.660 5.400 4.740 0.000 0.000 0.251 9 N C -1.839 173.846 175.510 0.292 0.000 1.392 9 N CA -0.431 52.805 53.050 0.309 0.000 0.864 9 N CB 1.796 40.439 38.487 0.260 0.000 1.481 9 N HN 0.477 nan 8.380 nan 0.000 0.508 10 F N -0.293 119.683 119.950 0.043 0.000 2.629 10 F HA 0.766 5.293 4.527 0.000 0.000 0.316 10 F C -1.844 174.037 175.800 0.135 0.000 1.081 10 F CA -0.969 57.059 58.000 0.047 0.000 0.954 10 F CB 1.139 40.115 39.000 -0.040 0.000 1.337 10 F HN 0.437 nan 8.300 nan 0.000 0.474 11 Y N 2.205 122.543 120.300 0.063 0.000 2.492 11 Y HA 0.715 5.265 4.550 0.000 0.000 0.346 11 Y C -1.675 174.286 175.900 0.101 0.000 0.997 11 Y CA -1.216 56.854 58.100 -0.050 0.000 1.025 11 Y CB 2.034 40.500 38.460 0.010 0.000 1.263 11 Y HN 0.869 nan 8.280 nan 0.000 0.454 12 V N 3.366 122.802 119.914 -0.798 0.000 3.007 12 V HA 0.783 4.903 4.120 0.000 0.000 0.311 12 V C -2.837 172.755 176.094 -0.838 0.000 1.120 12 V CA -2.557 59.444 62.300 -0.498 0.000 0.980 12 V CB 1.730 33.473 31.823 -0.133 0.000 1.033 12 V HN 0.705 nan 8.190 nan 0.000 0.429 13 P HA 0.136 nan 4.420 nan 0.000 0.270 13 P C 0.181 177.322 177.300 -0.265 0.000 1.227 13 P CA -0.197 62.756 63.100 -0.245 0.000 0.788 13 P CB 0.646 32.301 31.700 -0.076 0.000 0.926 14 K N -0.063 120.150 120.400 -0.313 0.000 2.525 14 K HA -0.006 4.314 4.320 0.000 0.000 0.192 14 K C -0.298 176.043 176.600 -0.431 0.000 1.029 14 K CA 0.612 56.662 56.287 -0.395 0.000 1.029 14 K CB -0.356 31.846 32.500 -0.496 0.000 0.814 14 K HN 0.325 nan 8.250 nan 0.000 0.503 15 Y N 0.560 120.817 120.300 -0.071 0.000 2.562 15 Y HA 0.419 4.969 4.550 0.000 0.000 0.343 15 Y C -0.434 175.467 175.900 0.001 0.000 1.025 15 Y CA -1.707 56.330 58.100 -0.105 0.000 1.082 15 Y CB 1.377 39.678 38.460 -0.265 0.000 1.264 15 Y HN 0.107 nan 8.280 nan 0.000 0.478 16 Y N -1.358 119.014 120.300 0.121 0.000 2.609 16 Y HA 0.746 5.296 4.550 0.000 0.000 0.336 16 Y C -2.233 173.680 175.900 0.022 0.000 1.129 16 Y CA -1.611 56.510 58.100 0.035 0.000 1.040 16 Y CB 0.854 39.327 38.460 0.021 0.000 1.310 16 Y HN 0.511 nan 8.280 nan 0.000 0.460 17 V N 2.580 122.571 119.914 0.129 0.000 2.555 17 V HA 0.369 4.489 4.120 0.000 0.000 0.302 17 V C -0.791 175.400 176.094 0.163 0.000 1.038 17 V CA -0.583 61.724 62.300 0.013 0.000 0.887 17 V CB 1.523 33.231 31.823 -0.191 0.000 0.991 17 V HN 0.970 nan 8.190 nan 0.000 0.434 18 D N 6.094 126.590 120.400 0.160 0.000 2.383 18 D HA 0.071 4.711 4.640 0.000 0.000 0.252 18 D C 1.044 177.403 176.300 0.098 0.000 1.166 18 D CA -0.372 53.736 54.000 0.180 0.000 0.879 18 D CB 1.451 42.348 40.800 0.161 0.000 1.164 18 D HN 0.507 nan 8.370 nan 0.000 0.462 19 M N 3.466 123.122 119.600 0.093 0.000 2.213 19 M HA -0.127 4.353 4.480 0.000 0.000 0.263 19 M C 2.036 178.450 176.300 0.190 0.000 1.062 19 M CA 0.852 56.229 55.300 0.127 0.000 1.105 19 M CB -1.312 31.346 32.600 0.096 0.000 1.385 19 M HN 0.566 nan 8.290 nan 0.000 0.417 20 A N 0.346 123.232 122.820 0.110 0.000 1.933 20 A HA -0.168 4.152 4.320 0.000 0.000 0.218 20 A C 2.279 179.886 177.584 0.039 0.000 1.175 20 A CA 1.519 53.591 52.037 0.058 0.000 0.628 20 A CB -0.444 18.581 19.000 0.041 0.000 0.814 20 A HN 0.488 nan 8.150 nan 0.000 0.444 21 K N -1.027 119.407 120.400 0.058 0.000 2.167 21 K HA 0.021 4.341 4.320 0.000 0.000 0.203 21 K C 1.832 178.464 176.600 0.054 0.000 1.052 21 K CA 0.946 57.259 56.287 0.043 0.000 0.956 21 K CB -0.251 32.275 32.500 0.044 0.000 0.735 21 K HN 0.381 nan 8.250 nan 0.000 0.451 22 L N 1.341 122.620 121.223 0.092 0.000 2.093 22 L HA -0.085 4.255 4.340 0.000 0.000 0.208 22 L C 2.199 179.174 176.870 0.175 0.000 1.085 22 L CA 1.576 56.496 54.840 0.134 0.000 0.755 22 L CB -0.589 41.548 42.059 0.130 0.000 0.904 22 L HN 0.093 nan 8.230 nan 0.000 0.435 23 A N -0.672 122.209 122.820 0.101 0.000 1.877 23 A HA -0.243 4.077 4.320 0.000 0.000 0.216 23 A C 2.165 179.651 177.584 -0.164 0.000 1.186 23 A CA 1.872 53.734 52.037 -0.292 0.000 0.620 23 A CB -0.686 17.982 19.000 -0.554 0.000 0.822 23 A HN 0.592 nan 8.150 nan 0.000 0.443 24 E N -0.405 119.746 120.200 -0.082 0.000 2.160 24 E HA -0.117 4.233 4.350 0.000 0.000 0.195 24 E C 2.076 178.659 176.600 -0.029 0.000 0.991 24 E CA 0.982 57.348 56.400 -0.056 0.000 0.810 24 E CB -0.246 29.437 29.700 -0.029 0.000 0.742 24 E HN 0.633 nan 8.360 nan 0.000 0.466 25 A N 0.628 123.449 122.820 0.002 0.000 2.123 25 A HA -0.007 4.313 4.320 0.000 0.000 0.214 25 A C 1.706 179.301 177.584 0.018 0.000 1.152 25 A CA 0.495 52.544 52.037 0.020 0.000 0.728 25 A CB 0.184 19.214 19.000 0.051 0.000 0.814 25 A HN -0.034 nan 8.150 nan 0.000 0.464 26 R N -1.324 119.183 120.500 0.010 0.000 2.432 26 R HA 0.273 4.613 4.340 0.000 0.000 0.260 26 R C 0.727 177.005 176.300 -0.036 0.000 0.935 26 R CA 0.902 57.009 56.100 0.012 0.000 1.080 26 R CB -0.616 29.735 30.300 0.084 0.000 1.155 26 R HN 0.819 nan 8.270 nan 0.000 0.531 27 Q N -0.398 119.367 119.800 -0.058 0.000 2.470 27 Q HA -0.128 4.212 4.340 0.000 0.000 0.294 27 Q C -0.156 175.780 176.000 -0.107 0.000 1.356 27 Q CA 1.053 56.815 55.803 -0.069 0.000 0.805 27 Q CB -3.064 nan 28.738 nan 0.000 1.157 27 Q HN 0.354 nan 8.270 nan 0.000 0.431 28 V N -3.251 116.555 119.914 -0.180 0.000 3.114 28 V HA 0.867 4.987 4.120 0.000 0.000 0.308 28 V C -0.147 175.782 176.094 -0.276 0.000 1.168 28 V CA -0.793 61.362 62.300 -0.242 0.000 1.015 28 V CB 2.523 34.129 31.823 -0.363 0.000 1.050 28 V HN 0.590 nan 8.190 nan 0.000 0.433 29 D N 2.630 122.893 120.400 -0.228 0.000 2.450 29 D HA 0.239 4.879 4.640 0.000 0.000 0.247 29 D C -1.675 174.471 176.300 -0.257 0.000 1.162 29 D CA -1.134 52.754 54.000 -0.186 0.000 0.879 29 D CB 2.053 42.778 40.800 -0.124 0.000 1.163 29 D HN 0.395 nan 8.370 nan 0.000 0.472 30 P HA -0.141 nan 4.420 nan 0.000 0.216 30 P C 0.956 178.189 177.300 -0.111 0.000 1.150 30 P CA 0.933 63.931 63.100 -0.170 0.000 0.843 30 P CB 0.245 31.898 31.700 -0.079 0.000 0.787 31 N N -0.602 118.051 118.700 -0.078 0.000 2.443 31 N HA -0.162 4.578 4.740 0.000 0.000 0.184 31 N C 1.592 177.088 175.510 -0.023 0.000 1.037 31 N CA 0.869 53.899 53.050 -0.033 0.000 0.896 31 N CB -0.320 38.151 38.487 -0.026 0.000 0.959 31 N HN 0.300 nan 8.380 nan 0.000 0.442 32 K N -0.063 120.285 120.400 -0.087 0.000 2.057 32 K HA -0.095 4.225 4.320 0.000 0.000 0.207 32 K C 1.287 177.969 176.600 0.137 0.000 1.049 32 K CA 1.086 57.344 56.287 -0.048 0.000 0.931 32 K CB 0.017 32.405 32.500 -0.187 0.000 0.714 32 K HN -0.046 nan 8.250 nan 0.000 0.440 33 F N 0.957 120.866 119.950 -0.069 0.000 2.220 33 F HA 0.055 4.582 4.527 0.000 0.000 0.290 33 F C 2.037 177.794 175.800 -0.072 0.000 1.080 33 F CA 0.447 58.394 58.000 -0.089 0.000 1.318 33 F CB -0.890 38.056 39.000 -0.090 0.000 1.063 33 F HN -0.067 nan 8.300 nan 0.000 0.498 34 L N -0.591 120.719 121.223 0.145 0.000 2.046 34 L HA -0.214 4.126 4.340 0.000 0.000 0.208 34 L C 2.113 179.005 176.870 0.037 0.000 1.077 34 L CA 1.026 55.901 54.840 0.058 0.000 0.747 34 L CB -0.378 41.702 42.059 0.035 0.000 0.896 34 L HN 0.077 nan 8.230 nan 0.000 0.432 35 I N -1.374 119.223 120.570 0.046 0.000 3.443 35 I HA 0.096 4.266 4.170 0.000 0.000 0.277 35 I C 2.580 178.735 176.117 0.063 0.000 1.169 35 I CA 1.090 62.416 61.300 0.043 0.000 1.419 35 I CB -1.782 36.236 38.000 0.029 0.000 1.331 35 I HN 0.104 nan 8.210 nan 0.000 0.458 36 G N 2.230 111.068 108.800 0.064 0.000 2.514 36 G HA2 -0.218 3.743 3.960 0.000 0.000 0.217 36 G HA3 -0.218 3.743 3.960 0.000 0.000 0.217 36 G C 1.691 176.645 174.900 0.090 0.000 1.198 36 G CA 1.048 46.191 45.100 0.071 0.000 0.780 36 G HN 0.338 nan 8.290 nan 0.000 0.565 37 I N 0.095 120.699 120.570 0.058 0.000 3.035 37 I HA 0.226 4.396 4.170 0.000 0.000 0.271 37 I C 1.893 178.091 176.117 0.136 0.000 1.190 37 I CA 0.629 61.920 61.300 -0.015 0.000 1.472 37 I CB 0.164 37.983 38.000 -0.303 0.000 1.116 37 I HN 0.379 nan 8.210 nan 0.000 0.443 38 G N 1.741 110.585 108.800 0.074 0.000 2.165 38 G HA2 -0.163 3.797 3.960 0.000 0.000 0.226 38 G HA3 -0.163 3.797 3.960 0.000 0.000 0.226 38 G C -0.143 174.743 174.900 -0.022 0.000 1.035 38 G CA -0.339 44.791 45.100 0.050 0.000 0.744 38 G HN 0.273 nan 8.290 nan 0.000 0.501 39 Q N -0.935 118.832 119.800 -0.054 0.000 2.377 39 Q HA 0.719 5.059 4.340 0.000 0.000 0.271 39 Q C 0.677 176.607 176.000 -0.116 0.000 1.077 39 Q CA -0.131 55.599 55.803 -0.121 0.000 0.820 39 Q CB 1.882 30.534 28.738 -0.143 0.000 1.347 39 Q HN 0.184 nan 8.270 nan 0.000 0.444 40 T N -0.195 114.247 114.554 -0.187 0.000 3.058 40 T HA 0.183 4.533 4.350 0.000 0.000 0.247 40 T C -0.352 174.323 174.700 -0.041 0.000 0.987 40 T CA 0.279 62.304 62.100 -0.125 0.000 1.062 40 T CB 0.736 69.463 68.868 -0.235 0.000 1.048 40 T HN 0.393 nan 8.240 nan 0.000 0.468 41 E N 0.838 120.999 120.200 -0.065 0.000 2.292 41 E HA 0.473 4.823 4.350 0.000 0.000 0.272 41 E C -1.362 175.228 176.600 -0.016 0.000 0.881 41 E CA -0.378 56.023 56.400 0.003 0.000 0.754 41 E CB 2.696 32.336 29.700 -0.100 0.000 1.201 41 E HN 0.136 nan 8.360 nan 0.000 0.425 42 M N 2.515 122.122 119.600 0.013 0.000 2.205 42 M HA 0.540 5.020 4.480 0.000 0.000 0.344 42 M C -0.746 175.570 176.300 0.026 0.000 1.085 42 M CA -0.480 54.796 55.300 -0.039 0.000 1.001 42 M CB 1.009 33.521 32.600 -0.147 0.000 1.626 42 M HN 0.708 nan 8.290 nan 0.000 0.442 43 A N 4.702 127.532 122.820 0.017 0.000 2.511 43 A HA 0.480 4.801 4.320 0.000 0.000 0.242 43 A C -0.658 176.942 177.584 0.026 0.000 1.069 43 A CA -0.308 51.751 52.037 0.037 0.000 0.763 43 A CB 0.091 19.090 19.000 -0.003 0.000 1.001 43 A HN 0.705 nan 8.150 nan 0.000 0.498 44 V N 2.749 122.690 119.914 0.045 0.000 2.448 44 V HA 0.339 4.459 4.120 0.000 0.000 0.295 44 V C 0.223 176.292 176.094 -0.041 0.000 1.025 44 V CA -0.476 61.851 62.300 0.045 0.000 0.859 44 V CB 1.898 33.760 31.823 0.066 0.000 0.988 44 V HN 0.887 nan 8.190 nan 0.000 0.431 45 S N 7.389 123.032 115.700 -0.095 0.000 2.452 45 S HA 0.447 4.917 4.470 0.000 0.000 0.284 45 S C -2.270 172.330 174.600 -0.001 0.000 1.171 45 S CA -0.793 57.337 58.200 -0.116 0.000 1.064 45 S CB 1.132 64.075 63.200 -0.427 0.000 0.967 45 S HN 0.654 nan 8.310 nan 0.000 0.484 46 P HA 0.235 nan 4.420 nan 0.000 0.279 46 P C 0.747 178.274 177.300 0.378 0.000 1.252 46 P CA -0.570 62.642 63.100 0.186 0.000 0.811 46 P CB 0.895 32.712 31.700 0.195 0.000 1.035 47 V N 1.119 121.237 119.914 0.339 0.000 2.594 47 V HA -0.208 3.912 4.120 0.000 0.000 0.253 47 V C 2.131 178.275 176.094 0.083 0.000 1.069 47 V CA 2.232 64.591 62.300 0.099 0.000 1.082 47 V CB -1.486 30.261 31.823 -0.128 0.000 0.680 47 V HN 0.705 nan 8.190 nan 0.000 0.469 48 N N -0.005 118.819 118.700 0.206 0.000 2.515 48 N HA -0.088 4.653 4.740 0.000 0.000 0.191 48 N C 0.405 176.107 175.510 0.320 0.000 1.182 48 N CA 0.413 53.631 53.050 0.280 0.000 0.879 48 N CB -0.038 38.558 38.487 0.181 0.000 0.984 48 N HN 0.389 nan 8.380 nan 0.000 0.453 49 Q N 1.603 121.590 119.800 0.312 0.000 2.363 49 Q HA 0.216 4.556 4.340 0.000 0.000 0.265 49 Q C -0.973 175.254 176.000 0.379 0.000 1.032 49 Q CA -0.462 55.552 55.803 0.351 0.000 0.746 49 Q CB 1.710 30.651 28.738 0.338 0.000 1.237 49 Q HN 0.465 nan 8.270 nan 0.000 0.475 50 D N 0.087 120.688 120.400 0.335 0.000 2.569 50 D HA 0.212 4.852 4.640 0.000 0.000 0.266 50 D C 1.394 177.854 176.300 0.266 0.000 1.164 50 D CA -0.771 53.410 54.000 0.301 0.000 1.071 50 D CB 0.628 41.560 40.800 0.220 0.000 1.183 50 D HN 0.430 nan 8.370 nan 0.000 0.613 51 I N -1.786 118.915 120.570 0.218 0.000 2.454 51 I HA -0.167 4.004 4.170 0.000 0.000 0.254 51 I C 1.531 177.700 176.117 0.086 0.000 1.156 51 I CA 0.714 62.108 61.300 0.156 0.000 1.433 51 I CB -0.350 37.729 38.000 0.131 0.000 1.082 51 I HN 0.115 nan 8.210 nan 0.000 0.432 52 V N 1.981 121.937 119.914 0.070 0.000 2.323 52 V HA -0.222 3.899 4.120 0.000 0.000 0.244 52 V C 2.993 178.984 176.094 -0.170 0.000 1.041 52 V CA 2.237 64.477 62.300 -0.099 0.000 1.025 52 V CB -0.713 30.984 31.823 -0.209 0.000 0.656 52 V HN 0.733 nan 8.190 nan 0.000 0.451 53 S N -0.318 115.386 115.700 0.006 0.000 2.383 53 S HA -0.181 4.289 4.470 0.000 0.000 0.227 53 S C 1.992 176.596 174.600 0.006 0.000 1.026 53 S CA 1.551 59.778 58.200 0.045 0.000 0.981 53 S CB -0.482 62.914 63.200 0.327 0.000 0.818 53 S HN 0.482 nan 8.310 nan 0.000 0.472 54 M N 1.462 121.121 119.600 0.099 0.000 2.132 54 M HA 0.024 4.504 4.480 0.000 0.000 0.263 54 M C 2.600 178.938 176.300 0.064 0.000 1.065 54 M CA 1.534 56.928 55.300 0.158 0.000 1.122 54 M CB -1.086 31.697 32.600 0.305 0.000 1.365 54 M HN 0.584 nan 8.290 nan 0.000 0.411 55 G N 0.044 108.850 108.800 0.011 0.000 2.418 55 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 55 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 55 G C 1.627 176.458 174.900 -0.114 0.000 1.158 55 G CA 0.958 46.038 45.100 -0.033 0.000 0.771 55 G HN 0.530 nan 8.290 nan 0.000 0.545 56 A N 1.137 123.813 122.820 -0.240 0.000 1.930 56 A HA -0.060 4.261 4.320 0.000 0.000 0.217 56 A C 2.250 179.733 177.584 -0.169 0.000 1.175 56 A CA 1.736 53.533 52.037 -0.399 0.000 0.627 56 A CB -0.379 18.027 19.000 -0.990 0.000 0.815 56 A HN 0.334 nan 8.150 nan 0.000 0.443 57 N N 0.366 118.995 118.700 -0.118 0.000 2.244 57 N HA -0.054 4.686 4.740 0.000 0.000 0.183 57 N C 1.778 177.254 175.510 -0.056 0.000 1.016 57 N CA 1.342 54.309 53.050 -0.139 0.000 0.866 57 N CB -0.408 37.637 38.487 -0.736 0.000 0.980 57 N HN 0.483 nan 8.380 nan 0.000 0.430 58 A N 0.516 123.345 122.820 0.014 0.000 1.929 58 A HA 0.188 4.508 4.320 0.000 0.000 0.216 58 A C 2.235 179.860 177.584 0.067 0.000 1.176 58 A CA 1.511 53.610 52.037 0.104 0.000 0.628 58 A CB -0.367 18.721 19.000 0.147 0.000 0.816 58 A HN 0.287 nan 8.150 nan 0.000 0.444 59 A N 0.845 123.676 122.820 0.019 0.000 1.984 59 A HA 0.003 4.323 4.320 0.000 0.000 0.214 59 A C 2.033 179.632 177.584 0.026 0.000 1.173 59 A CA 1.330 53.373 52.037 0.010 0.000 0.673 59 A CB -0.400 18.577 19.000 -0.039 0.000 0.830 59 A HN 0.647 nan 8.150 nan 0.000 0.453 60 K N -0.018 120.411 120.400 0.049 0.000 2.113 60 K HA -0.226 4.094 4.320 0.000 0.000 0.208 60 K C 0.500 177.136 176.600 0.061 0.000 1.047 60 K CA 1.884 58.226 56.287 0.092 0.000 0.928 60 K CB -0.492 32.139 32.500 0.218 0.000 0.716 60 K HN 0.252 nan 8.250 nan 0.000 0.446 61 D N 1.194 121.626 120.400 0.054 0.000 2.363 61 D HA -0.008 4.632 4.640 0.000 0.000 0.220 61 D C 1.590 177.916 176.300 0.042 0.000 0.994 61 D CA 0.919 54.942 54.000 0.039 0.000 0.890 61 D CB 0.122 40.943 40.800 0.035 0.000 0.906 61 D HN 0.644 nan 8.370 nan 0.000 0.530 62 I N -2.907 117.693 120.570 0.050 0.000 3.947 62 I HA 0.229 4.399 4.170 0.000 0.000 0.327 62 I C -0.400 175.741 176.117 0.040 0.000 1.519 62 I CA -0.224 61.108 61.300 0.054 0.000 1.122 62 I CB 0.566 38.610 38.000 0.074 0.000 1.146 62 I HN -0.326 nan 8.210 nan 0.000 0.442 63 I N 3.306 123.894 120.570 0.029 0.000 2.382 63 I HA 0.295 4.465 4.170 0.000 0.000 0.286 63 I C 0.696 176.822 176.117 0.016 0.000 1.002 63 I CA -0.053 61.258 61.300 0.018 0.000 1.135 63 I CB 1.624 39.626 38.000 0.003 0.000 1.288 63 I HN 0.231 nan 8.210 nan 0.000 0.448 64 T N 0.886 115.450 114.554 0.018 0.000 2.862 64 T HA 0.287 4.637 4.350 0.000 0.000 0.276 64 T C 0.883 175.588 174.700 0.008 0.000 0.974 64 T CA -0.590 61.518 62.100 0.015 0.000 0.966 64 T CB 1.628 70.508 68.868 0.021 0.000 1.072 64 T HN 0.442 nan 8.240 nan 0.000 0.538 65 D N 0.580 120.984 120.400 0.006 0.000 2.178 65 D HA -0.028 4.612 4.640 0.000 0.000 0.201 65 D C 2.439 178.743 176.300 0.006 0.000 0.980 65 D CA 1.646 55.647 54.000 0.001 0.000 0.842 65 D CB -0.460 40.340 40.800 0.000 0.000 0.948 65 D HN 0.897 nan 8.370 nan 0.000 0.472 66 E N 1.736 121.944 120.200 0.012 0.000 2.072 66 E HA -0.178 4.172 4.350 0.000 0.000 0.191 66 E C 1.707 178.320 176.600 0.021 0.000 0.985 66 E CA 1.255 57.666 56.400 0.018 0.000 0.801 66 E CB -0.604 29.108 29.700 0.021 0.000 0.750 66 E HN 0.202 nan 8.360 nan 0.000 0.452 67 D N 0.387 120.799 120.400 0.020 0.000 2.144 67 D HA -0.114 4.526 4.640 0.000 0.000 0.199 67 D C 1.902 178.212 176.300 0.016 0.000 0.984 67 D CA 1.377 55.391 54.000 0.023 0.000 0.834 67 D CB -0.204 40.608 40.800 0.021 0.000 0.955 67 D HN 0.463 nan 8.370 nan 0.000 0.465 68 K N 0.621 121.022 120.400 0.001 0.000 2.211 68 K HA -0.103 4.218 4.320 0.000 0.000 0.204 68 K C 1.926 178.527 176.600 0.002 0.000 1.047 68 K CA 0.865 57.141 56.287 -0.017 0.000 0.935 68 K CB 0.098 32.577 32.500 -0.035 0.000 0.728 68 K HN 0.107 nan 8.250 nan 0.000 0.452 69 K N 0.415 120.828 120.400 0.020 0.000 2.314 69 K HA 0.012 4.332 4.320 0.000 0.000 0.198 69 K C 1.427 178.064 176.600 0.061 0.000 1.045 69 K CA 0.640 56.952 56.287 0.040 0.000 0.988 69 K CB 0.318 32.840 32.500 0.037 0.000 0.783 69 K HN 0.035 nan 8.250 nan 0.000 0.484 70 K N 0.420 120.853 120.400 0.056 0.000 2.354 70 K HA 0.198 4.518 4.320 0.000 0.000 0.194 70 K C 0.224 176.877 176.600 0.089 0.000 1.038 70 K CA -0.000 56.328 56.287 0.070 0.000 1.052 70 K CB 0.555 33.089 32.500 0.057 0.000 0.861 70 K HN 0.029 nan 8.250 nan 0.000 0.535 71 I N 1.613 122.229 120.570 0.076 0.000 2.505 71 I HA -0.031 4.139 4.170 0.000 0.000 0.287 71 I C 1.289 177.472 176.117 0.111 0.000 1.104 71 I CA 0.046 61.395 61.300 0.080 0.000 1.387 71 I CB 1.168 39.195 38.000 0.044 0.000 1.404 71 I HN 0.201 nan 8.210 nan 0.000 0.528 72 G N 7.183 116.066 108.800 0.138 0.000 2.887 72 G HA2 0.291 4.252 3.960 0.000 0.000 0.211 72 G HA3 0.291 4.252 3.960 0.000 0.000 0.211 72 G C 0.479 175.384 174.900 0.008 0.000 1.152 72 G CA -0.026 45.168 45.100 0.157 0.000 0.769 72 G HN 0.476 nan 8.290 nan 0.000 0.541 73 M N 0.297 119.854 119.600 -0.072 0.000 2.421 73 M HA 0.389 4.869 4.480 0.000 0.000 0.287 73 M C -1.891 174.318 176.300 -0.152 0.000 1.183 73 M CA -0.551 54.648 55.300 -0.168 0.000 0.916 73 M CB 3.246 35.643 32.600 -0.338 0.000 1.701 73 M HN -0.276 nan 8.290 nan 0.000 0.470 74 V N 4.015 123.811 119.914 -0.195 0.000 2.409 74 V HA 0.557 4.677 4.120 0.000 0.000 0.290 74 V C -0.700 175.157 176.094 -0.396 0.000 1.017 74 V CA -0.416 61.762 62.300 -0.203 0.000 0.841 74 V CB 1.809 33.580 31.823 -0.088 0.000 1.003 74 V HN 0.684 nan 8.190 nan 0.000 0.426 75 I N 5.098 125.407 120.570 -0.435 0.000 2.406 75 I HA 0.527 4.697 4.170 0.000 0.000 0.290 75 I C -0.577 175.329 176.117 -0.352 0.000 0.999 75 I CA -0.894 60.042 61.300 -0.606 0.000 1.124 75 I CB 2.173 39.791 38.000 -0.636 0.000 1.289 75 I HN 0.242 nan 8.210 nan 0.000 0.441 76 V N 5.469 125.206 119.914 -0.294 0.000 2.417 76 V HA 0.622 4.743 4.120 0.000 0.000 0.291 76 V C 0.256 176.278 176.094 -0.121 0.000 1.024 76 V CA -0.506 61.695 62.300 -0.166 0.000 0.861 76 V CB 1.610 33.365 31.823 -0.114 0.000 0.985 76 V HN 0.828 nan 8.190 nan 0.000 0.436 77 A N 3.769 126.534 122.820 -0.093 0.000 2.288 77 A HA 0.863 5.183 4.320 0.000 0.000 0.320 77 A C -0.103 177.478 177.584 -0.004 0.000 1.217 77 A CA -0.342 51.660 52.037 -0.059 0.000 0.840 77 A CB 1.417 20.366 19.000 -0.085 0.000 1.179 77 A HN 0.830 nan 8.150 nan 0.000 0.504 78 T N 0.523 115.088 114.554 0.019 0.000 2.830 78 T HA 0.458 4.808 4.350 0.000 0.000 0.322 78 T C -0.610 174.127 174.700 0.061 0.000 1.501 78 T CA 0.149 62.286 62.100 0.062 0.000 1.036 78 T CB 1.194 70.102 68.868 0.068 0.000 1.379 78 T HN 0.827 nan 8.240 nan 0.000 0.493 79 E N 0.816 121.070 120.200 0.091 0.000 2.810 79 E HA 0.377 4.727 4.350 0.000 0.000 0.214 79 E C -0.289 176.380 176.600 0.116 0.000 0.980 79 E CA -0.525 55.913 56.400 0.063 0.000 1.159 79 E CB 0.579 30.264 29.700 -0.025 0.000 1.047 79 E HN 0.227 nan 8.360 nan 0.000 0.484 80 S N 0.981 116.769 115.700 0.146 0.000 2.751 80 S HA 0.459 4.929 4.470 0.000 0.000 0.247 80 S C 0.315 174.989 174.600 0.123 0.000 1.103 80 S CA -0.241 58.057 58.200 0.164 0.000 1.090 80 S CB 0.834 64.163 63.200 0.215 0.000 0.928 80 S HN 0.484 nan 8.310 nan 0.000 0.502 81 A N 1.338 124.212 122.820 0.091 0.000 2.507 81 A HA 0.322 4.642 4.320 0.000 0.000 0.235 81 A C 1.304 178.928 177.584 0.067 0.000 1.070 81 A CA 0.010 52.090 52.037 0.071 0.000 0.768 81 A CB 0.134 19.167 19.000 0.055 0.000 1.011 81 A HN 0.842 nan 8.150 nan 0.000 0.502 82 V N -1.766 118.185 119.914 0.062 0.000 3.643 82 V HA 0.321 4.441 4.120 0.000 0.000 0.280 82 V C 0.269 176.387 176.094 0.040 0.000 1.351 82 V CA 0.685 63.015 62.300 0.051 0.000 1.073 82 V CB -0.227 31.635 31.823 0.064 0.000 0.863 82 V HN 0.774 nan 8.190 nan 0.000 0.436 83 D N -0.204 120.220 120.400 0.040 0.000 2.857 83 D HA 0.627 5.267 4.640 0.000 0.000 0.227 83 D C 0.460 176.779 176.300 0.031 0.000 1.192 83 D CA 0.262 54.282 54.000 0.033 0.000 0.857 83 D CB 2.825 43.646 40.800 0.035 0.000 1.645 83 D HN 0.076 nan 8.370 nan 0.000 0.482 84 A N 1.828 124.664 122.820 0.027 0.000 2.208 84 A HA 0.385 4.706 4.320 0.000 0.000 0.209 84 A C 1.107 178.705 177.584 0.025 0.000 1.161 84 A CA 1.416 53.469 52.037 0.026 0.000 0.782 84 A CB 0.188 19.201 19.000 0.023 0.000 0.816 84 A HN 0.512 nan 8.150 nan 0.000 0.477 85 A N -0.628 122.206 122.820 0.023 0.000 1.921 85 A HA 0.353 4.673 4.320 0.000 0.000 0.202 85 A C 0.952 178.550 177.584 0.023 0.000 1.721 85 A CA 0.350 52.399 52.037 0.021 0.000 1.025 85 A CB -0.075 18.935 19.000 0.016 0.000 1.060 85 A HN 0.241 nan 8.150 nan 0.000 0.535 86 K N 1.680 122.093 120.400 0.022 0.000 2.378 86 K HA 0.482 4.802 4.320 0.000 0.000 0.288 86 K C -0.038 176.575 176.600 0.023 0.000 1.057 86 K CA 0.096 56.395 56.287 0.021 0.000 0.971 86 K CB 0.513 33.025 32.500 0.021 0.000 0.975 86 K HN 0.392 nan 8.250 nan 0.000 0.475 87 A N 3.917 126.751 122.820 0.022 0.000 2.488 87 A HA 0.270 4.590 4.320 0.000 0.000 0.249 87 A C 1.162 178.743 177.584 -0.006 0.000 1.083 87 A CA 0.416 52.464 52.037 0.018 0.000 0.768 87 A CB 0.551 19.572 19.000 0.035 0.000 1.017 87 A HN 0.980 nan 8.150 nan 0.000 0.496 88 A N 2.613 125.426 122.820 -0.011 0.000 2.070 88 A HA 0.136 4.456 4.320 0.000 0.000 0.220 88 A C 2.219 179.761 177.584 -0.069 0.000 1.159 88 A CA 2.003 54.021 52.037 -0.032 0.000 0.656 88 A CB -0.674 18.313 19.000 -0.022 0.000 0.800 88 A HN 1.664 nan 8.150 nan 0.000 0.453 89 A N -0.517 122.257 122.820 -0.076 0.000 2.019 89 A HA 0.031 4.351 4.320 0.000 0.000 0.219 89 A C 2.151 179.693 177.584 -0.070 0.000 1.164 89 A CA 1.646 53.621 52.037 -0.103 0.000 0.644 89 A CB -0.670 18.236 19.000 -0.157 0.000 0.805 89 A HN 0.356 nan 8.150 nan 0.000 0.449 90 V N -0.377 119.503 119.914 -0.057 0.000 2.307 90 V HA -0.299 3.821 4.120 0.000 0.000 0.245 90 V C 2.668 178.748 176.094 -0.023 0.000 1.045 90 V CA 2.330 64.603 62.300 -0.044 0.000 1.024 90 V CB -0.885 30.915 31.823 -0.038 0.000 0.651 90 V HN 0.606 nan 8.190 nan 0.000 0.449 91 Q N -0.204 119.561 119.800 -0.059 0.000 2.084 91 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 91 Q C 2.072 177.959 176.000 -0.188 0.000 0.978 91 Q CA 1.727 57.464 55.803 -0.110 0.000 0.844 91 Q CB -0.359 28.289 28.738 -0.150 0.000 0.898 91 Q HN 0.590 nan 8.270 nan 0.000 0.426 92 I N 0.036 120.490 120.570 -0.194 0.000 2.252 92 I HA -0.283 3.887 4.170 0.000 0.000 0.245 92 I C 2.515 178.526 176.117 -0.175 0.000 1.102 92 I CA 1.226 62.374 61.300 -0.253 0.000 1.385 92 I CB -0.476 37.394 38.000 -0.218 0.000 1.064 92 I HN 0.414 nan 8.210 nan 0.000 0.414 93 H N 1.467 120.433 119.070 -0.174 0.000 2.387 93 H HA -0.217 4.339 4.556 0.000 0.000 0.299 93 H C 1.950 177.204 175.328 -0.124 0.000 1.099 93 H CA 2.210 58.177 56.048 -0.135 0.000 1.315 93 H CB -0.081 29.615 29.762 -0.110 0.000 1.380 93 H HN 0.310 nan 8.280 nan 0.000 0.513 94 N N 0.750 119.431 118.700 -0.030 0.000 2.135 94 N HA -0.098 4.643 4.740 0.000 0.000 0.186 94 N C 2.431 177.862 175.510 -0.132 0.000 1.027 94 N CA 1.316 54.326 53.050 -0.066 0.000 0.849 94 N CB -0.554 37.928 38.487 -0.009 0.000 1.002 94 N HN 0.364 nan 8.380 nan 0.000 0.425 95 L N 0.080 121.190 121.223 -0.189 0.000 2.079 95 L HA -0.103 4.238 4.340 0.000 0.000 0.210 95 L C 1.908 178.693 176.870 -0.142 0.000 1.081 95 L CA 0.834 55.546 54.840 -0.213 0.000 0.752 95 L CB -0.346 41.360 42.059 -0.589 0.000 0.896 95 L HN 0.239 nan 8.230 nan 0.000 0.433 96 L N -0.491 120.605 121.223 -0.212 0.000 2.558 96 L HA 0.137 4.477 4.340 0.000 0.000 0.225 96 L C 1.364 178.158 176.870 -0.127 0.000 1.128 96 L CA 0.381 55.141 54.840 -0.132 0.000 0.868 96 L CB -0.484 41.474 42.059 -0.169 0.000 1.006 96 L HN 0.457 nan 8.230 nan 0.000 0.454 97 G N 1.449 110.143 108.800 -0.177 0.000 2.249 97 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 97 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 97 G C 0.220 174.981 174.900 -0.233 0.000 1.036 97 G CA -0.029 44.965 45.100 -0.175 0.000 0.824 97 G HN 0.313 nan 8.290 nan 0.000 0.504 98 I N 0.350 120.671 120.570 -0.415 0.000 2.696 98 I HA 0.241 4.411 4.170 0.000 0.000 0.284 98 I C 1.266 177.205 176.117 -0.297 0.000 1.129 98 I CA -0.657 60.423 61.300 -0.366 0.000 1.410 98 I CB 0.714 38.469 38.000 -0.409 0.000 1.399 98 I HN 0.512 nan 8.210 nan 0.000 0.579 99 Q N 7.944 127.700 119.800 -0.074 0.000 2.333 99 Q HA 0.031 4.371 4.340 0.000 0.000 0.299 99 Q C -2.006 174.049 176.000 0.093 0.000 1.067 99 Q CA -0.720 55.083 55.803 -0.000 0.000 0.943 99 Q CB -0.245 28.527 28.738 0.058 0.000 1.233 99 Q HN 0.361 nan 8.270 nan 0.000 0.401 100 P HA -0.168 nan 4.420 nan 0.000 0.218 100 P C -0.450 176.683 177.300 -0.278 0.000 1.148 100 P CA 1.116 64.106 63.100 -0.183 0.000 0.822 100 P CB 0.065 31.494 31.700 -0.452 0.000 0.784 101 F N 1.282 121.278 119.950 0.077 0.000 2.659 101 F HA 0.442 4.969 4.527 0.000 0.000 0.360 101 F C 1.181 177.011 175.800 0.051 0.000 1.218 101 F CA -0.518 57.510 58.000 0.048 0.000 1.317 101 F CB -0.847 38.182 39.000 0.049 0.000 1.697 101 F HN -0.016 nan 8.300 nan 0.000 0.637 102 A N 1.304 124.189 122.820 0.108 0.000 2.498 102 A HA 0.796 5.116 4.320 0.000 0.000 0.298 102 A C -0.271 177.295 177.584 -0.030 0.000 1.075 102 A CA -1.072 50.998 52.037 0.055 0.000 0.714 102 A CB 1.422 20.463 19.000 0.069 0.000 1.299 102 A HN 0.399 nan 8.150 nan 0.000 0.407 103 R N -0.173 120.322 120.500 -0.009 0.000 2.357 103 R HA 0.536 4.876 4.340 0.000 0.000 0.296 103 R C -1.234 175.069 176.300 0.005 0.000 1.052 103 R CA -0.073 56.051 56.100 0.039 0.000 0.988 103 R CB 0.953 31.327 30.300 0.123 0.000 1.025 103 R HN 0.630 nan 8.270 nan 0.000 0.469 104 C N 4.277 123.603 119.300 0.044 0.000 2.397 104 C HA 0.678 5.138 4.460 0.000 0.000 0.325 104 C C -0.970 174.090 174.990 0.117 0.000 1.201 104 C CA -0.816 58.168 59.018 -0.058 0.000 1.377 104 C CB -0.067 27.585 27.740 -0.146 0.000 2.038 104 C HN 0.886 nan 8.230 nan 0.000 0.457 105 F N 0.278 120.175 119.950 -0.089 0.000 2.773 105 F HA 0.694 5.221 4.527 0.000 0.000 0.314 105 F C -0.967 174.796 175.800 -0.061 0.000 1.160 105 F CA -1.057 56.902 58.000 -0.069 0.000 0.920 105 F CB 0.761 39.720 39.000 -0.067 0.000 1.323 105 F HN 0.365 nan 8.300 nan 0.000 0.457 106 E N 1.352 121.645 120.200 0.155 0.000 2.212 106 E HA 0.634 4.984 4.350 0.000 0.000 0.270 106 E C -1.252 175.443 176.600 0.158 0.000 0.956 106 E CA -1.137 55.294 56.400 0.052 0.000 0.825 106 E CB 2.271 31.998 29.700 0.044 0.000 1.167 106 E HN 0.584 nan 8.360 nan 0.000 0.400 107 M N 2.035 121.672 119.600 0.061 0.000 2.465 107 M HA 0.373 4.853 4.480 0.000 0.000 0.316 107 M C -0.689 175.629 176.300 0.030 0.000 1.121 107 M CA -0.660 54.684 55.300 0.075 0.000 0.934 107 M CB 2.020 34.641 32.600 0.035 0.000 1.692 107 M HN 0.113 nan 8.290 nan 0.000 0.444 108 K N 2.700 123.123 120.400 0.039 0.000 2.482 108 K HA 0.446 4.767 4.320 0.000 0.000 0.251 108 K C -1.652 174.972 176.600 0.041 0.000 0.936 108 K CA -0.186 56.120 56.287 0.032 0.000 0.791 108 K CB 1.807 34.329 32.500 0.037 0.000 1.213 108 K HN 0.632 nan 8.250 nan 0.000 0.428 109 E N 3.641 123.863 120.200 0.037 0.000 2.595 109 E HA 0.268 4.618 4.350 0.000 0.000 0.377 109 E C -0.450 176.148 176.600 -0.002 0.000 1.055 109 E CA 0.565 56.992 56.400 0.046 0.000 0.722 109 E CB -0.376 29.418 29.700 0.155 0.000 1.481 109 E HN 0.903 nan 8.360 nan 0.000 0.392 110 A N 1.135 123.928 122.820 -0.045 0.000 5.481 110 A HA -0.382 3.939 4.320 0.000 0.000 0.318 110 A C 1.648 179.129 177.584 -0.171 0.000 1.837 110 A CA 1.805 53.758 52.037 -0.141 0.000 0.717 110 A CB -2.015 16.858 19.000 -0.211 0.000 1.349 110 A HN 1.511 nan 8.150 nan 0.000 0.388 111 C N -3.053 116.086 119.300 -0.267 0.000 2.578 111 C HA 0.541 5.002 4.460 0.000 0.000 0.285 111 C C 1.735 176.635 174.990 -0.150 0.000 1.297 111 C CA 0.954 59.847 59.018 -0.209 0.000 1.690 111 C CB -1.942 25.593 27.740 -0.342 0.000 1.773 111 C HN 0.910 nan 8.230 nan 0.000 0.594 112 Y N 2.409 122.562 120.300 -0.245 0.000 2.476 112 Y HA 0.341 4.891 4.550 0.000 0.000 0.283 112 Y C 2.294 178.155 175.900 -0.066 0.000 1.109 112 Y CA 0.624 58.618 58.100 -0.176 0.000 1.246 112 Y CB -0.480 37.849 38.460 -0.218 0.000 1.068 112 Y HN 0.230 nan 8.280 nan 0.000 0.552 113 A N 1.148 123.856 122.820 -0.187 0.000 2.009 113 A HA -0.273 4.047 4.320 0.000 0.000 0.222 113 A C 2.363 179.784 177.584 -0.272 0.000 1.175 113 A CA 2.142 54.034 52.037 -0.242 0.000 0.651 113 A CB -1.423 17.526 19.000 -0.084 0.000 0.815 113 A HN 0.636 nan 8.150 nan 0.000 0.459 114 A N -1.556 121.150 122.820 -0.190 0.000 2.066 114 A HA 0.026 4.346 4.320 0.000 0.000 0.218 114 A C 2.214 179.626 177.584 -0.287 0.000 1.157 114 A CA 1.990 53.893 52.037 -0.223 0.000 0.670 114 A CB -0.884 18.002 19.000 -0.190 0.000 0.804 114 A HN 0.452 nan 8.150 nan 0.000 0.453 115 T N 0.812 115.207 114.554 -0.264 0.000 2.701 115 T HA -0.060 4.290 4.350 0.000 0.000 0.263 115 T C -0.280 174.224 174.700 -0.326 0.000 1.040 115 T CA 1.593 63.556 62.100 -0.229 0.000 1.147 115 T CB -0.982 67.779 68.868 -0.179 0.000 0.865 115 T HN 0.469 nan 8.240 nan 0.000 0.426 116 P HA 0.061 nan 4.420 nan 0.000 0.223 116 P C 1.307 178.510 177.300 -0.161 0.000 1.151 116 P CA 1.002 63.964 63.100 -0.230 0.000 0.787 116 P CB -0.112 31.477 31.700 -0.185 0.000 0.788 117 A N 1.374 124.074 122.820 -0.199 0.000 1.858 117 A HA -0.160 4.160 4.320 0.000 0.000 0.216 117 A C 2.303 179.786 177.584 -0.169 0.000 1.190 117 A CA 1.925 53.862 52.037 -0.168 0.000 0.617 117 A CB -1.584 17.287 19.000 -0.214 0.000 0.827 117 A HN 0.328 nan 8.150 nan 0.000 0.443 118 I N -3.590 116.850 120.570 -0.217 0.000 2.439 118 I HA -0.155 4.015 4.170 0.000 0.000 0.251 118 I C 2.064 178.091 176.117 -0.151 0.000 1.139 118 I CA 1.290 62.477 61.300 -0.189 0.000 1.438 118 I CB -0.519 37.343 38.000 -0.230 0.000 1.085 118 I HN 0.148 nan 8.210 nan 0.000 0.427 119 Q N 1.645 121.338 119.800 -0.178 0.000 2.079 119 Q HA 0.008 4.348 4.340 0.000 0.000 0.200 119 Q C 2.413 178.376 176.000 -0.061 0.000 0.974 119 Q CA 1.484 57.199 55.803 -0.148 0.000 0.840 119 Q CB -0.245 28.388 28.738 -0.175 0.000 0.898 119 Q HN 0.612 nan 8.270 nan 0.000 0.430 120 L N 0.016 121.216 121.223 -0.038 0.000 2.313 120 L HA -0.026 4.314 4.340 0.000 0.000 0.214 120 L C 2.352 179.258 176.870 0.060 0.000 1.119 120 L CA 0.570 55.424 54.840 0.023 0.000 0.809 120 L CB -0.505 41.578 42.059 0.040 0.000 0.933 120 L HN 0.079 nan 8.230 nan 0.000 0.449 121 A N 0.594 123.424 122.820 0.016 0.000 1.902 121 A HA -0.247 4.073 4.320 0.000 0.000 0.217 121 A C 2.413 180.056 177.584 0.099 0.000 1.181 121 A CA 1.901 53.967 52.037 0.047 0.000 0.623 121 A CB -0.374 18.608 19.000 -0.029 0.000 0.818 121 A HN 0.330 nan 8.150 nan 0.000 0.443 122 K N -0.439 119.974 120.400 0.022 0.000 2.057 122 K HA -0.211 4.109 4.320 0.000 0.000 0.207 122 K C 1.297 177.911 176.600 0.023 0.000 1.049 122 K CA 1.764 58.047 56.287 -0.005 0.000 0.931 122 K CB -0.265 32.209 32.500 -0.043 0.000 0.714 122 K HN 0.368 nan 8.250 nan 0.000 0.440 123 D N -0.141 120.288 120.400 0.047 0.000 2.117 123 D HA -0.195 4.445 4.640 0.000 0.000 0.197 123 D C 1.736 178.091 176.300 0.092 0.000 0.987 123 D CA 1.054 55.089 54.000 0.057 0.000 0.829 123 D CB -0.406 40.430 40.800 0.060 0.000 0.961 123 D HN 0.328 nan 8.370 nan 0.000 0.460 124 Y N 1.474 121.786 120.300 0.019 0.000 2.165 124 Y HA -0.140 4.411 4.550 0.000 0.000 0.286 124 Y C 2.061 177.992 175.900 0.052 0.000 1.155 124 Y CA 1.311 59.433 58.100 0.036 0.000 1.164 124 Y CB -0.399 38.088 38.460 0.045 0.000 0.978 124 Y HN -0.091 nan 8.280 nan 0.000 0.513 125 L N 0.011 121.250 121.223 0.027 0.000 2.465 125 L HA -0.070 4.270 4.340 0.000 0.000 0.224 125 L C 2.681 179.610 176.870 0.099 0.000 1.145 125 L CA 0.539 55.386 54.840 0.011 0.000 0.834 125 L CB -0.890 41.230 42.059 0.102 0.000 0.944 125 L HN 0.363 nan 8.230 nan 0.000 0.451 126 A N 0.661 123.495 122.820 0.023 0.000 1.903 126 A HA -0.272 4.048 4.320 0.000 0.000 0.219 126 A C 2.242 179.873 177.584 0.079 0.000 1.191 126 A CA 2.594 54.669 52.037 0.062 0.000 0.638 126 A CB -0.893 18.118 19.000 0.018 0.000 0.823 126 A HN 0.493 nan 8.150 nan 0.000 0.451 127 T N -3.585 110.957 114.554 -0.020 0.000 3.163 127 T HA 0.380 4.730 4.350 0.000 0.000 0.252 127 T C 0.479 175.123 174.700 -0.094 0.000 1.056 127 T CA -0.237 61.832 62.100 -0.052 0.000 0.947 127 T CB -0.141 68.684 68.868 -0.071 0.000 1.016 127 T HN 0.408 nan 8.240 nan 0.000 0.554 128 R N 1.642 122.090 120.500 -0.087 0.000 2.681 128 R HA 0.278 4.619 4.340 0.000 0.000 0.277 128 R C -2.135 174.077 176.300 -0.146 0.000 1.563 128 R CA -1.696 54.331 56.100 -0.122 0.000 1.673 128 R CB 1.011 31.196 30.300 -0.192 0.000 1.258 128 R HN 0.133 nan 8.270 nan 0.000 0.650 129 P HA -0.167 nan 4.420 nan 0.000 0.221 129 P C -0.059 177.034 177.300 -0.345 0.000 1.145 129 P CA 1.261 63.865 63.100 -0.826 0.000 0.795 129 P CB 0.296 31.645 31.700 -0.585 0.000 0.775 130 N N -0.937 117.673 118.700 -0.151 0.000 2.214 130 N HA 0.101 4.842 4.740 0.000 0.000 0.214 130 N C 0.256 175.774 175.510 0.014 0.000 1.132 130 N CA -0.119 52.900 53.050 -0.051 0.000 0.856 130 N CB 0.425 38.887 38.487 -0.042 0.000 1.020 130 N HN 0.250 nan 8.380 nan 0.000 0.509 131 E N 0.363 120.590 120.200 0.046 0.000 2.249 131 E HA 0.440 4.791 4.350 0.000 0.000 0.263 131 E C -0.483 176.205 176.600 0.145 0.000 0.950 131 E CA -0.592 55.871 56.400 0.105 0.000 0.827 131 E CB 1.690 31.471 29.700 0.134 0.000 1.220 131 E HN -0.017 nan 8.360 nan 0.000 0.411 132 K N 0.204 120.691 120.400 0.145 0.000 2.466 132 K HA 0.636 4.956 4.320 0.000 0.000 0.260 132 K C -1.418 175.253 176.600 0.119 0.000 1.011 132 K CA -0.855 55.505 56.287 0.123 0.000 0.871 132 K CB 2.355 34.902 32.500 0.079 0.000 1.404 132 K HN 0.135 nan 8.250 nan 0.000 0.450 133 V N 1.965 121.922 119.914 0.071 0.000 2.709 133 V HA 0.337 4.457 4.120 0.000 0.000 0.308 133 V C -1.312 174.763 176.094 -0.031 0.000 1.062 133 V CA -0.952 61.355 62.300 0.012 0.000 0.901 133 V CB 1.846 33.668 31.823 -0.001 0.000 1.003 133 V HN 0.532 nan 8.190 nan 0.000 0.425 134 L N 6.139 127.325 121.223 -0.063 0.000 2.272 134 L HA 0.732 5.072 4.340 0.000 0.000 0.289 134 L C -0.616 176.177 176.870 -0.128 0.000 1.032 134 L CA 0.147 54.942 54.840 -0.076 0.000 0.810 134 L CB 1.507 43.528 42.059 -0.064 0.000 1.205 134 L HN 0.449 nan 8.230 nan 0.000 0.422 135 V N 6.919 126.754 119.914 -0.131 0.000 2.495 135 V HA 0.528 4.648 4.120 0.000 0.000 0.298 135 V C -0.099 175.907 176.094 -0.146 0.000 1.031 135 V CA -0.412 61.783 62.300 -0.175 0.000 0.871 135 V CB 1.729 33.426 31.823 -0.210 0.000 0.988 135 V HN 0.620 nan 8.190 nan 0.000 0.432 136 I N 3.913 124.398 120.570 -0.142 0.000 2.447 136 I HA 0.673 4.843 4.170 0.000 0.000 0.287 136 I C 0.114 176.186 176.117 -0.075 0.000 1.023 136 I CA -0.619 60.626 61.300 -0.091 0.000 1.083 136 I CB 1.977 39.929 38.000 -0.080 0.000 1.245 136 I HN 0.657 nan 8.210 nan 0.000 0.434 137 A N 4.132 126.931 122.820 -0.036 0.000 2.274 137 A HA 0.759 5.079 4.320 0.000 0.000 0.309 137 A C -0.244 177.375 177.584 0.058 0.000 1.226 137 A CA -0.376 51.666 52.037 0.009 0.000 0.853 137 A CB 1.115 20.142 19.000 0.045 0.000 1.146 137 A HN 0.624 nan 8.150 nan 0.000 0.518 138 T N 1.855 116.451 114.554 0.070 0.000 3.032 138 T HA 0.594 4.944 4.350 0.000 0.000 0.312 138 T C -1.780 172.996 174.700 0.127 0.000 1.078 138 T CA -0.495 61.664 62.100 0.099 0.000 1.028 138 T CB 0.964 69.878 68.868 0.077 0.000 1.091 138 T HN 0.712 nan 8.240 nan 0.000 0.457 139 D N 1.537 122.021 120.400 0.141 0.000 2.653 139 D HA 0.400 5.040 4.640 0.000 0.000 0.258 139 D C -1.079 175.277 176.300 0.094 0.000 1.252 139 D CA -0.277 53.826 54.000 0.171 0.000 0.777 139 D CB 2.374 43.339 40.800 0.275 0.000 1.339 139 D HN 0.663 nan 8.370 nan 0.000 0.422 140 T N -1.588 113.020 114.554 0.089 0.000 2.892 140 T HA 0.691 5.041 4.350 0.000 0.000 0.311 140 T C -0.327 174.303 174.700 -0.117 0.000 1.033 140 T CA -0.805 61.274 62.100 -0.034 0.000 0.991 140 T CB 1.155 70.010 68.868 -0.022 0.000 0.981 140 T HN 0.398 nan 8.240 nan 0.000 0.457 141 A N 4.522 127.102 122.820 -0.399 0.000 2.437 141 A HA 0.601 4.921 4.320 0.000 0.000 0.303 141 A C 0.368 177.848 177.584 -0.175 0.000 1.324 141 A CA -0.719 50.918 52.037 -0.666 0.000 0.983 141 A CB -0.069 18.367 19.000 -0.940 0.000 1.142 141 A HN 0.836 nan 8.150 nan 0.000 0.541 142 R N 2.182 122.657 120.500 -0.043 0.000 2.409 142 R HA 0.431 4.771 4.340 0.000 0.000 0.313 142 R C -0.928 175.440 176.300 0.113 0.000 0.953 142 R CA -0.347 55.861 56.100 0.182 0.000 0.849 142 R CB 1.098 31.545 30.300 0.246 0.000 1.171 142 R HN 0.769 nan 8.270 nan 0.000 0.458 143 Y N 0.874 121.298 120.300 0.208 0.000 2.524 143 Y HA 0.327 4.877 4.550 0.000 0.000 0.270 143 Y C 1.215 176.880 175.900 -0.391 0.000 1.094 143 Y CA 0.610 58.733 58.100 0.039 0.000 1.276 143 Y CB 1.280 39.766 38.460 0.043 0.000 1.130 143 Y HN 0.865 nan 8.280 nan 0.000 0.536 144 G N 0.272 108.846 108.800 -0.377 0.000 2.525 144 G HA2 -0.083 3.877 3.960 0.000 0.000 0.685 144 G HA3 -0.083 3.877 3.960 0.000 0.000 0.685 144 G C -1.162 173.407 174.900 -0.553 0.000 1.285 144 G CA -1.128 43.508 45.100 -0.774 0.000 0.849 144 G HN 0.062 nan 8.290 nan 0.000 0.653 145 L N 1.272 122.137 121.223 -0.597 0.000 2.453 145 L HA 0.204 4.544 4.340 0.000 0.000 0.272 145 L C 1.341 178.087 176.870 -0.206 0.000 1.182 145 L CA 0.619 55.208 54.840 -0.420 0.000 0.858 145 L CB 0.249 42.095 42.059 -0.356 0.000 1.120 145 L HN 0.903 nan 8.230 nan 0.000 0.474 146 N N -0.631 117.991 118.700 -0.131 0.000 2.753 146 N HA -0.202 4.538 4.740 0.000 0.000 0.251 146 N C -0.133 175.340 175.510 -0.063 0.000 1.097 146 N CA 0.988 53.998 53.050 -0.067 0.000 0.786 146 N CB -0.944 37.514 38.487 -0.048 0.000 1.137 146 N HN 0.795 nan 8.380 nan 0.000 0.566 147 S N -1.781 113.865 115.700 -0.091 0.000 2.669 147 S HA 0.617 5.087 4.470 0.000 0.000 0.270 147 S C 1.692 176.249 174.600 -0.071 0.000 1.225 147 S CA -0.327 57.834 58.200 -0.065 0.000 0.991 147 S CB 1.717 64.882 63.200 -0.058 0.000 0.987 147 S HN 0.238 nan 8.310 nan 0.000 0.552 148 G N 0.150 108.911 108.800 -0.064 0.000 2.422 148 G HA2 0.098 4.058 3.960 0.000 0.000 0.218 148 G HA3 0.098 4.058 3.960 0.000 0.000 0.218 148 G C 1.128 175.903 174.900 -0.207 0.000 1.140 148 G CA 0.415 45.459 45.100 -0.093 0.000 0.775 148 G HN 1.000 nan 8.290 nan 0.000 0.545 149 G N -0.085 108.519 108.800 -0.326 0.000 2.880 149 G HA2 0.083 4.044 3.960 0.000 0.000 0.209 149 G HA3 0.083 4.044 3.960 0.000 0.000 0.209 149 G C 1.222 175.830 174.900 -0.486 0.000 1.157 149 G CA 0.731 45.394 45.100 -0.730 0.000 0.779 149 G HN 0.523 nan 8.290 nan 0.000 0.539 150 E N 1.248 121.325 120.200 -0.204 0.000 2.108 150 E HA -0.181 4.169 4.350 0.000 0.000 0.203 150 E C -0.300 176.177 176.600 -0.206 0.000 1.022 150 E CA 1.468 57.804 56.400 -0.106 0.000 0.823 150 E CB -0.352 29.280 29.700 -0.113 0.000 0.744 150 E HN 0.336 nan 8.360 nan 0.000 0.456 151 P HA -0.111 nan 4.420 nan 0.000 0.225 151 P C 0.937 177.960 177.300 -0.462 0.000 1.148 151 P CA 1.870 64.581 63.100 -0.648 0.000 0.779 151 P CB -0.093 30.940 31.700 -1.111 0.000 0.780 152 T N -5.704 108.666 114.554 -0.307 0.000 3.086 152 T HA 0.139 4.489 4.350 0.000 0.000 0.250 152 T C 0.754 175.467 174.700 0.021 0.000 1.074 152 T CA -0.246 61.770 62.100 -0.141 0.000 0.988 152 T CB -0.547 68.278 68.868 -0.071 0.000 0.988 152 T HN 0.090 nan 8.240 nan 0.000 0.530 153 Q N 0.621 120.447 119.800 0.044 0.000 2.474 153 Q HA 0.530 4.870 4.340 0.000 0.000 0.256 153 Q C 0.360 176.352 176.000 -0.013 0.000 1.048 153 Q CA 0.417 56.274 55.803 0.091 0.000 0.922 153 Q CB 0.583 29.403 28.738 0.138 0.000 1.288 153 Q HN 0.652 nan 8.270 nan 0.000 0.484 154 G N -1.017 107.755 108.800 -0.046 0.000 2.356 154 G HA2 0.599 4.559 3.960 0.000 0.000 0.294 154 G HA3 0.599 4.559 3.960 0.000 0.000 0.294 154 G C -2.102 172.740 174.900 -0.098 0.000 1.423 154 G CA -0.137 44.923 45.100 -0.066 0.000 0.806 154 G HN 0.710 nan 8.290 nan 0.000 0.527 155 A N -1.354 121.426 122.820 -0.067 0.000 2.589 155 A HA 1.145 5.465 4.320 0.000 0.000 0.296 155 A C -0.021 177.564 177.584 0.002 0.000 1.062 155 A CA 0.402 52.409 52.037 -0.050 0.000 0.686 155 A CB 1.583 20.541 19.000 -0.069 0.000 1.282 155 A HN 2.681 nan 8.150 nan 0.000 0.404 156 G N -1.053 107.779 108.800 0.054 0.000 2.315 156 G HA2 0.803 4.763 3.960 0.000 0.000 0.294 156 G HA3 0.803 4.763 3.960 0.000 0.000 0.294 156 G C -0.972 174.022 174.900 0.156 0.000 1.300 156 G CA 0.327 45.493 45.100 0.110 0.000 0.843 156 G HN 2.370 nan 8.290 nan 0.000 0.527 157 A N -1.234 121.713 122.820 0.213 0.000 2.549 157 A HA 0.868 5.188 4.320 0.000 0.000 0.297 157 A C -1.337 176.378 177.584 0.219 0.000 1.061 157 A CA -0.517 51.634 52.037 0.190 0.000 0.690 157 A CB 2.027 21.134 19.000 0.179 0.000 1.287 157 A HN 1.771 nan 8.150 nan 0.000 0.402 158 V N 0.863 120.873 119.914 0.161 0.000 2.588 158 V HA 0.769 4.890 4.120 0.000 0.000 0.304 158 V C 0.265 176.411 176.094 0.086 0.000 1.042 158 V CA -0.172 62.228 62.300 0.167 0.000 0.877 158 V CB 1.570 33.490 31.823 0.162 0.000 0.996 158 V HN 1.502 nan 8.190 nan 0.000 0.425 159 A N 5.960 128.834 122.820 0.091 0.000 2.330 159 A HA 0.987 5.308 4.320 0.000 0.000 0.327 159 A C -0.709 176.891 177.584 0.026 0.000 1.155 159 A CA -0.597 51.459 52.037 0.031 0.000 0.803 159 A CB 1.337 20.358 19.000 0.035 0.000 1.208 159 A HN 0.816 nan 8.150 nan 0.000 0.477 160 M N 2.113 121.697 119.600 -0.028 0.000 2.327 160 M HA 0.393 4.873 4.480 0.000 0.000 0.298 160 M C -1.292 174.990 176.300 -0.031 0.000 1.065 160 M CA -0.536 54.748 55.300 -0.026 0.000 0.916 160 M CB 2.459 35.005 32.600 -0.090 0.000 1.630 160 M HN 0.344 nan 8.290 nan 0.000 0.442 161 V N 4.812 124.726 119.914 -0.001 0.000 2.370 161 V HA 0.459 4.580 4.120 0.000 0.000 0.283 161 V C -0.272 175.824 176.094 0.002 0.000 1.023 161 V CA -0.675 61.625 62.300 0.001 0.000 0.857 161 V CB 1.357 33.193 31.823 0.021 0.000 0.985 161 V HN 0.598 nan 8.190 nan 0.000 0.443 162 I N 4.326 124.893 120.570 -0.005 0.000 2.392 162 I HA 0.866 5.036 4.170 0.000 0.000 0.295 162 I C 0.366 176.498 176.117 0.024 0.000 0.985 162 I CA -0.074 61.224 61.300 -0.003 0.000 1.221 162 I CB 1.217 39.205 38.000 -0.020 0.000 1.366 162 I HN 0.771 nan 8.210 nan 0.000 0.467 163 A N 5.643 128.472 122.820 0.015 0.000 2.564 163 A HA 0.507 4.827 4.320 0.000 0.000 0.291 163 A C -0.827 176.766 177.584 0.014 0.000 1.102 163 A CA -0.680 51.391 52.037 0.055 0.000 0.660 163 A CB 1.134 20.179 19.000 0.075 0.000 1.283 163 A HN 0.713 nan 8.150 nan 0.000 0.430 164 H N 0.791 119.870 119.070 0.015 0.000 2.607 164 H HA 0.170 4.727 4.556 0.000 0.000 0.367 164 H C 0.504 175.835 175.328 0.006 0.000 1.181 164 H CA 1.404 57.458 56.048 0.010 0.000 1.402 164 H CB 0.683 30.449 29.762 0.007 0.000 1.474 164 H HN 0.903 nan 8.280 nan 0.000 0.596 165 N N 1.146 119.912 118.700 0.110 0.000 2.705 165 N HA -0.125 4.615 4.740 0.000 0.000 0.255 165 N C -2.580 172.942 175.510 0.020 0.000 1.008 165 N CA -0.131 52.954 53.050 0.059 0.000 0.742 165 N CB -0.845 37.679 38.487 0.061 0.000 0.906 165 N HN 0.391 nan 8.380 nan 0.000 0.541 166 P HA 0.061 nan 4.420 nan 0.000 0.268 166 P C 0.212 177.485 177.300 -0.045 0.000 1.204 166 P CA -0.082 63.009 63.100 -0.014 0.000 0.768 166 P CB 0.983 32.680 31.700 -0.005 0.000 0.842 167 S N 1.922 117.553 115.700 -0.115 0.000 2.489 167 S HA 0.041 4.511 4.470 0.000 0.000 0.228 167 S C 1.653 176.219 174.600 -0.056 0.000 0.995 167 S CA 0.567 58.615 58.200 -0.253 0.000 0.934 167 S CB -0.356 62.386 63.200 -0.763 0.000 0.771 167 S HN 0.476 nan 8.310 nan 0.000 0.522 168 I N -0.625 119.961 120.570 0.027 0.000 3.345 168 I HA 0.294 4.464 4.170 0.000 0.000 0.258 168 I C -0.230 175.902 176.117 0.025 0.000 1.134 168 I CA 0.473 61.840 61.300 0.110 0.000 1.457 168 I CB 0.390 38.476 38.000 0.144 0.000 1.425 168 I HN 0.021 nan 8.210 nan 0.000 0.461 169 L N 0.954 122.189 121.223 0.020 0.000 2.436 169 L HA 0.629 4.970 4.340 0.000 0.000 0.268 169 L C -0.768 176.119 176.870 0.028 0.000 0.974 169 L CA -0.646 54.199 54.840 0.008 0.000 0.826 169 L CB 2.218 44.291 42.059 0.023 0.000 1.291 169 L HN 0.055 nan 8.230 nan 0.000 0.406 170 A N 4.479 127.318 122.820 0.031 0.000 2.301 170 A HA 0.697 5.017 4.320 0.000 0.000 0.298 170 A C -0.587 177.038 177.584 0.067 0.000 1.185 170 A CA -0.408 51.651 52.037 0.037 0.000 0.830 170 A CB 0.425 19.447 19.000 0.036 0.000 1.112 170 A HN 0.662 nan 8.150 nan 0.000 0.508 171 L N 3.552 124.811 121.223 0.060 0.000 2.290 171 L HA 0.215 4.555 4.340 0.000 0.000 0.284 171 L C 0.096 177.025 176.870 0.099 0.000 1.078 171 L CA -0.620 54.277 54.840 0.095 0.000 0.815 171 L CB 0.563 42.643 42.059 0.036 0.000 1.162 171 L HN 0.683 nan 8.230 nan 0.000 0.435 172 N N 0.681 119.479 118.700 0.163 0.000 2.463 172 N HA 0.065 4.805 4.740 0.000 0.000 0.270 172 N C -0.029 175.576 175.510 0.158 0.000 1.205 172 N CA -0.335 52.811 53.050 0.161 0.000 0.974 172 N CB 1.270 39.884 38.487 0.212 0.000 1.197 172 N HN 0.481 nan 8.380 nan 0.000 0.504 173 E N -1.050 119.227 120.200 0.129 0.000 2.122 173 E HA 0.162 4.512 4.350 0.000 0.000 0.288 173 E C -0.915 175.771 176.600 0.143 0.000 1.260 173 E CA -0.660 55.807 56.400 0.113 0.000 1.344 173 E CB -0.953 28.790 29.700 0.072 0.000 1.337 173 E HN 0.639 nan 8.360 nan 0.000 0.484 174 D N -0.657 119.881 120.400 0.230 0.000 2.602 174 D HA 0.225 4.865 4.640 0.000 0.000 0.265 174 D C 0.519 177.079 176.300 0.433 0.000 1.454 174 D CA -0.104 54.062 54.000 0.276 0.000 0.795 174 D CB -0.002 40.994 40.800 0.326 0.000 1.140 174 D HN 0.535 nan 8.370 nan 0.000 0.486 175 A N 0.306 123.344 122.820 0.363 0.000 2.462 175 A HA 0.530 4.851 4.320 0.000 0.000 0.243 175 A C -0.111 177.685 177.584 0.353 0.000 1.076 175 A CA -0.351 51.929 52.037 0.405 0.000 0.773 175 A CB 0.878 20.019 19.000 0.235 0.000 1.010 175 A HN 0.453 nan 8.150 nan 0.000 0.493 176 V N 2.093 122.264 119.914 0.428 0.000 2.668 176 V HA 0.701 4.821 4.120 0.000 0.000 0.304 176 V C 0.047 176.353 176.094 0.354 0.000 1.071 176 V CA 0.178 62.680 62.300 0.337 0.000 0.894 176 V CB 1.439 33.454 31.823 0.320 0.000 1.008 176 V HN 1.602 nan 8.190 nan 0.000 0.425 177 A N 5.631 128.616 122.820 0.276 0.000 2.299 177 A HA 0.925 5.245 4.320 0.000 0.000 0.332 177 A C -1.618 176.131 177.584 0.275 0.000 1.131 177 A CA -0.593 51.597 52.037 0.255 0.000 0.844 177 A CB 1.504 20.606 19.000 0.169 0.000 1.251 177 A HN 1.466 nan 8.150 nan 0.000 0.486 178 Y N 0.132 120.482 120.300 0.082 0.000 2.361 178 Y HA 0.530 5.080 4.550 0.000 0.000 0.328 178 Y C -0.635 175.271 175.900 0.009 0.000 1.044 178 Y CA -0.223 57.919 58.100 0.068 0.000 1.085 178 Y CB 1.873 40.408 38.460 0.126 0.000 1.194 178 Y HN 0.630 nan 8.280 nan 0.000 0.438 179 T N 6.070 120.297 114.554 -0.546 0.000 2.823 179 T HA 0.474 4.824 4.350 0.000 0.000 0.279 179 T C -1.371 172.968 174.700 -0.602 0.000 0.998 179 T CA -0.737 61.082 62.100 -0.467 0.000 0.994 179 T CB 1.488 70.193 68.868 -0.272 0.000 0.960 179 T HN 0.649 nan 8.240 nan 0.000 0.448 180 E N 2.090 122.056 120.200 -0.390 0.000 2.291 180 E HA 0.176 4.527 4.350 0.000 0.000 0.276 180 E C -1.674 174.827 176.600 -0.167 0.000 0.896 180 E CA -0.648 55.595 56.400 -0.261 0.000 0.774 180 E CB 1.288 30.883 29.700 -0.175 0.000 1.227 180 E HN 0.415 nan 8.360 nan 0.000 0.413 181 D N 3.984 124.296 120.400 -0.148 0.000 2.348 181 D HA 0.194 4.834 4.640 0.000 0.000 0.259 181 D C -1.311 174.891 176.300 -0.162 0.000 1.296 181 D CA 0.288 54.185 54.000 -0.173 0.000 0.931 181 D CB 0.924 41.649 40.800 -0.125 0.000 1.067 181 D HN 0.195 nan 8.370 nan 0.000 0.503 182 V N 5.110 124.881 119.914 -0.240 0.000 3.007 182 V HA 0.373 4.494 4.120 0.000 0.000 0.311 182 V C -1.461 174.404 176.094 -0.382 0.000 1.120 182 V CA -0.763 61.435 62.300 -0.169 0.000 0.980 182 V CB 1.997 33.815 31.823 -0.009 0.000 1.033 182 V HN 0.369 nan 8.190 nan 0.000 0.429 183 Y N 4.738 124.938 120.300 -0.167 0.000 2.850 183 Y HA 0.315 4.865 4.550 0.000 0.000 0.360 183 Y C 1.271 177.154 175.900 -0.028 0.000 1.174 183 Y CA -0.538 57.340 58.100 -0.370 0.000 1.373 183 Y CB 0.436 38.363 38.460 -0.888 0.000 1.487 183 Y HN 0.842 nan 8.280 nan 0.000 0.553 184 D N 0.221 120.773 120.400 0.254 0.000 2.213 184 D HA -0.069 4.571 4.640 0.000 0.000 0.205 184 D C 0.148 176.838 176.300 0.650 0.000 0.961 184 D CA 0.682 54.927 54.000 0.408 0.000 0.853 184 D CB 0.357 41.368 40.800 0.353 0.000 0.967 184 D HN 0.231 nan 8.370 nan 0.000 0.496 185 F N 0.177 120.432 119.950 0.508 0.000 2.622 185 F HA 0.466 4.994 4.527 0.000 0.000 0.318 185 F C -2.121 174.046 175.800 0.612 0.000 1.135 185 F CA -1.204 57.118 58.000 0.537 0.000 1.015 185 F CB 1.078 40.281 39.000 0.337 0.000 1.275 185 F HN 0.067 nan 8.300 nan 0.000 0.457 186 W N 4.960 126.163 121.300 -0.162 0.000 2.989 186 W HA 0.711 5.371 4.660 0.000 0.000 0.344 186 W C -2.066 174.283 176.519 -0.283 0.000 1.233 186 W CA -1.265 56.027 57.345 -0.089 0.000 1.187 186 W CB 1.262 30.792 29.460 0.117 0.000 1.443 186 W HN 0.799 nan 8.180 nan 0.000 0.573 187 R N 2.512 122.924 120.500 -0.146 0.000 2.680 187 R HA 0.393 4.733 4.340 0.000 0.000 0.278 187 R C -2.744 173.444 176.300 -0.186 0.000 1.582 187 R CA -1.291 54.628 56.100 -0.303 0.000 1.177 187 R CB 1.058 31.240 30.300 -0.197 0.000 1.232 187 R HN 0.249 nan 8.270 nan 0.000 0.528 188 P HA 0.016 nan 4.420 nan 0.000 0.268 188 P C -0.561 176.683 177.300 -0.094 0.000 1.208 188 P CA 0.071 63.055 63.100 -0.193 0.000 0.777 188 P CB 0.624 32.113 31.700 -0.352 0.000 0.875 189 T N 1.762 116.323 114.554 0.011 0.000 2.905 189 T HA 0.278 4.628 4.350 0.000 0.000 0.299 189 T C 1.420 176.186 174.700 0.110 0.000 1.024 189 T CA 1.426 63.556 62.100 0.050 0.000 1.151 189 T CB -0.281 68.616 68.868 0.048 0.000 0.987 189 T HN 0.837 nan 8.240 nan 0.000 0.535 190 G N 2.300 111.155 108.800 0.092 0.000 2.258 190 G HA2 -0.199 3.761 3.960 0.000 0.000 0.233 190 G HA3 -0.199 3.761 3.960 0.000 0.000 0.233 190 G C 0.032 174.978 174.900 0.076 0.000 1.006 190 G CA -0.327 44.825 45.100 0.087 0.000 0.620 190 G HN 0.856 nan 8.290 nan 0.000 0.511 191 H N 1.351 120.370 119.070 -0.085 0.000 2.690 191 H HA 0.316 4.872 4.556 0.000 0.000 0.314 191 H C 1.217 176.435 175.328 -0.184 0.000 1.069 191 H CA 0.229 56.200 56.048 -0.127 0.000 1.436 191 H CB 1.182 30.864 29.762 -0.133 0.000 1.462 191 H HN 0.254 nan 8.280 nan 0.000 0.511 192 K N 2.856 123.109 120.400 -0.244 0.000 2.057 192 K HA -0.083 4.237 4.320 0.000 0.000 0.206 192 K C -0.195 176.144 176.600 -0.436 0.000 1.050 192 K CA 1.286 57.278 56.287 -0.491 0.000 0.935 192 K CB 0.177 32.049 32.500 -1.046 0.000 0.715 192 K HN 0.397 nan 8.250 nan 0.000 0.439 193 Y N 0.103 120.434 120.300 0.051 0.000 2.528 193 Y HA 0.339 4.890 4.550 0.000 0.000 0.335 193 Y C -2.376 173.482 175.900 -0.070 0.000 1.093 193 Y CA -3.847 54.266 58.100 0.021 0.000 1.134 193 Y CB 0.168 38.677 38.460 0.082 0.000 1.253 193 Y HN -0.140 nan 8.280 nan 0.000 0.478 194 P HA 0.226 nan 4.420 nan 0.000 0.274 194 P C -0.906 176.196 177.300 -0.330 0.000 1.237 194 P CA -0.310 62.560 63.100 -0.383 0.000 0.793 194 P CB 0.695 31.907 31.700 -0.812 0.000 0.977 195 L N 1.244 122.071 121.223 -0.661 0.000 2.309 195 L HA 0.539 4.879 4.340 0.000 0.000 0.282 195 L C -0.504 176.082 176.870 -0.474 0.000 1.036 195 L CA -0.762 53.664 54.840 -0.690 0.000 0.806 195 L CB 1.398 42.585 42.059 -1.454 0.000 1.220 195 L HN 0.052 nan 8.230 nan 0.000 0.429 196 V N 1.855 121.713 119.914 -0.093 0.000 2.623 196 V HA 0.262 4.383 4.120 0.000 0.000 0.304 196 V C -0.709 175.539 176.094 0.257 0.000 1.054 196 V CA -0.737 61.684 62.300 0.202 0.000 0.882 196 V CB 2.188 34.183 31.823 0.285 0.000 1.002 196 V HN 0.659 nan 8.190 nan 0.000 0.424 197 D N 3.405 124.036 120.400 0.384 0.000 2.225 197 D HA 0.279 4.919 4.640 0.000 0.000 0.248 197 D C 0.752 177.195 176.300 0.240 0.000 1.096 197 D CA -0.045 54.150 54.000 0.324 0.000 0.863 197 D CB 2.140 43.172 40.800 0.388 0.000 1.156 197 D HN 0.792 nan 8.370 nan 0.000 0.450 198 G N 2.793 111.702 108.800 0.183 0.000 2.193 198 G HA2 0.155 4.115 3.960 0.000 0.000 0.275 198 G HA3 0.155 4.115 3.960 0.000 0.000 0.275 198 G C 1.204 176.191 174.900 0.145 0.000 0.882 198 G CA 0.606 45.793 45.100 0.144 0.000 1.135 198 G HN 0.969 nan 8.290 nan 0.000 0.349 199 A N 2.127 125.036 122.820 0.148 0.000 3.776 199 A HA -0.272 4.048 4.320 0.000 0.000 0.269 199 A C 2.075 179.752 177.584 0.154 0.000 1.008 199 A CA 1.808 53.931 52.037 0.143 0.000 1.013 199 A CB -1.505 17.562 19.000 0.112 0.000 1.025 199 A HN 0.891 nan 8.150 nan 0.000 0.770 200 L N 0.154 121.482 121.223 0.174 0.000 2.127 200 L HA -0.236 4.104 4.340 0.000 0.000 0.211 200 L C 2.909 179.904 176.870 0.208 0.000 1.089 200 L CA 2.117 57.065 54.840 0.180 0.000 0.757 200 L CB -0.510 41.669 42.059 0.200 0.000 0.899 200 L HN 0.914 nan 8.230 nan 0.000 0.434 201 S N -0.355 115.489 115.700 0.239 0.000 2.368 201 S HA -0.282 4.189 4.470 0.000 0.000 0.225 201 S C 1.946 176.666 174.600 0.199 0.000 1.030 201 S CA 1.390 59.745 58.200 0.258 0.000 0.999 201 S CB -0.297 63.069 63.200 0.277 0.000 0.844 201 S HN 0.392 nan 8.310 nan 0.000 0.459 202 K N 1.811 122.313 120.400 0.171 0.000 1.985 202 K HA -0.154 4.167 4.320 0.000 0.000 0.210 202 K C 2.360 179.048 176.600 0.146 0.000 1.047 202 K CA 1.895 58.279 56.287 0.160 0.000 0.932 202 K CB -1.181 31.398 32.500 0.132 0.000 0.716 202 K HN 0.542 nan 8.250 nan 0.000 0.439 203 D N 0.146 120.614 120.400 0.113 0.000 2.123 203 D HA -0.125 4.515 4.640 0.000 0.000 0.196 203 D C 1.872 178.224 176.300 0.086 0.000 0.992 203 D CA 1.747 55.793 54.000 0.077 0.000 0.833 203 D CB -0.658 40.187 40.800 0.076 0.000 0.954 203 D HN 0.498 nan 8.370 nan 0.000 0.455 204 A N -1.045 121.860 122.820 0.140 0.000 1.902 204 A HA 0.043 4.363 4.320 0.000 0.000 0.217 204 A C 2.168 179.822 177.584 0.116 0.000 1.181 204 A CA 1.826 53.974 52.037 0.184 0.000 0.623 204 A CB -0.854 18.311 19.000 0.275 0.000 0.818 204 A HN 0.725 nan 8.150 nan 0.000 0.443 205 Y N 0.348 120.524 120.300 -0.206 0.000 2.114 205 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 205 Y C 2.047 177.782 175.900 -0.275 0.000 1.143 205 Y CA 1.962 59.685 58.100 -0.628 0.000 1.135 205 Y CB -0.178 38.015 38.460 -0.444 0.000 0.980 205 Y HN 0.246 nan 8.280 nan 0.000 0.499 206 I N 0.362 120.775 120.570 -0.261 0.000 2.315 206 I HA -0.264 3.906 4.170 0.000 0.000 0.248 206 I C 2.696 178.672 176.117 -0.234 0.000 1.117 206 I CA 1.442 62.530 61.300 -0.354 0.000 1.404 206 I CB -0.486 37.373 38.000 -0.235 0.000 1.071 206 I HN 0.241 nan 8.210 nan 0.000 0.419 207 R N 0.648 121.089 120.500 -0.097 0.000 2.073 207 R HA -0.197 4.144 4.340 0.000 0.000 0.234 207 R C 2.519 178.811 176.300 -0.013 0.000 1.134 207 R CA 1.943 58.017 56.100 -0.044 0.000 0.952 207 R CB -0.274 30.056 30.300 0.049 0.000 0.850 207 R HN 0.175 nan 8.270 nan 0.000 0.433 208 S N -0.203 115.571 115.700 0.123 0.000 2.370 208 S HA -0.198 4.272 4.470 0.000 0.000 0.226 208 S C 1.688 176.349 174.600 0.101 0.000 1.033 208 S CA 1.413 59.814 58.200 0.335 0.000 1.011 208 S CB -0.429 63.162 63.200 0.653 0.000 0.852 208 S HN 0.507 nan 8.310 nan 0.000 0.457 209 F N 1.154 120.775 119.950 -0.548 0.000 2.102 209 F HA -0.181 4.346 4.527 0.000 0.000 0.298 209 F C 2.692 178.097 175.800 -0.658 0.000 1.105 209 F CA 1.609 58.821 58.000 -1.315 0.000 1.239 209 F CB -0.259 37.881 39.000 -1.433 0.000 0.991 209 F HN 0.309 nan 8.300 nan 0.000 0.474 210 Q N 0.444 120.085 119.800 -0.265 0.000 2.050 210 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 210 Q C 2.102 177.998 176.000 -0.174 0.000 0.980 210 Q CA 1.748 57.412 55.803 -0.232 0.000 0.840 210 Q CB -0.327 28.270 28.738 -0.236 0.000 0.898 210 Q HN 0.329 nan 8.270 nan 0.000 0.424 211 Q N -0.506 119.134 119.800 -0.267 0.000 2.084 211 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 211 Q C 2.277 178.088 176.000 -0.315 0.000 0.978 211 Q CA 1.661 57.186 55.803 -0.462 0.000 0.844 211 Q CB -0.404 27.661 28.738 -1.123 0.000 0.898 211 Q HN 0.327 nan 8.270 nan 0.000 0.426 212 S N 0.565 116.205 115.700 -0.099 0.000 2.355 212 S HA -0.117 4.353 4.470 0.000 0.000 0.222 212 S C 1.351 176.027 174.600 0.126 0.000 1.031 212 S CA 0.869 59.165 58.200 0.161 0.000 0.993 212 S CB -0.429 63.049 63.200 0.463 0.000 0.859 212 S HN 0.589 nan 8.310 nan 0.000 0.453 213 W N 3.007 124.220 121.300 -0.145 0.000 2.355 213 W HA -0.180 4.481 4.660 0.000 0.000 0.309 213 W C 1.444 177.832 176.519 -0.217 0.000 1.206 213 W CA 1.306 58.419 57.345 -0.387 0.000 1.284 213 W CB -0.555 28.614 29.460 -0.484 0.000 1.145 213 W HN 0.271 nan 8.180 nan 0.000 0.502 214 N N 1.110 119.562 118.700 -0.413 0.000 2.069 214 N HA -0.247 4.494 4.740 0.000 0.000 0.191 214 N C 1.498 176.777 175.510 -0.386 0.000 1.031 214 N CA 2.248 55.017 53.050 -0.468 0.000 0.852 214 N CB -0.912 37.422 38.487 -0.256 0.000 1.018 214 N HN 0.245 nan 8.380 nan 0.000 0.423 215 E N 0.032 120.094 120.200 -0.231 0.000 2.106 215 E HA -0.148 4.202 4.350 0.000 0.000 0.192 215 E C 1.905 178.423 176.600 -0.136 0.000 0.984 215 E CA 0.781 57.098 56.400 -0.138 0.000 0.806 215 E CB -0.428 29.251 29.700 -0.035 0.000 0.750 215 E HN 0.482 nan 8.360 nan 0.000 0.458 216 Y N 0.339 120.481 120.300 -0.264 0.000 2.145 216 Y HA -0.164 4.387 4.550 0.000 0.000 0.286 216 Y C 2.097 177.765 175.900 -0.388 0.000 1.145 216 Y CA 2.124 60.094 58.100 -0.217 0.000 1.148 216 Y CB -0.742 37.631 38.460 -0.145 0.000 0.981 216 Y HN 0.100 nan 8.280 nan 0.000 0.507 217 A N 0.477 122.933 122.820 -0.606 0.000 1.940 217 A HA -0.231 4.089 4.320 0.000 0.000 0.219 217 A C 2.320 179.662 177.584 -0.403 0.000 1.176 217 A CA 2.002 53.636 52.037 -0.671 0.000 0.631 217 A CB -0.806 17.557 19.000 -1.062 0.000 0.814 217 A HN 0.563 nan 8.150 nan 0.000 0.446 218 K N -0.464 119.729 120.400 -0.344 0.000 2.025 218 K HA -0.132 4.188 4.320 0.000 0.000 0.207 218 K C 2.285 178.767 176.600 -0.196 0.000 1.049 218 K CA 1.330 57.482 56.287 -0.225 0.000 0.933 218 K CB -0.197 32.195 32.500 -0.180 0.000 0.714 218 K HN 0.435 nan 8.250 nan 0.000 0.438 219 R N -0.164 120.208 120.500 -0.213 0.000 2.092 219 R HA -0.070 4.270 4.340 0.000 0.000 0.231 219 R C 2.165 178.337 176.300 -0.214 0.000 1.119 219 R CA 1.183 57.174 56.100 -0.181 0.000 0.970 219 R CB -0.015 30.193 30.300 -0.154 0.000 0.864 219 R HN 0.287 nan 8.270 nan 0.000 0.440 220 Q N -0.813 118.786 119.800 -0.334 0.000 2.408 220 Q HA 0.115 4.455 4.340 0.000 0.000 0.205 220 Q C 0.888 176.774 176.000 -0.190 0.000 0.919 220 Q CA 0.712 56.334 55.803 -0.302 0.000 0.932 220 Q CB 0.962 29.385 28.738 -0.524 0.000 1.058 220 Q HN 0.522 nan 8.270 nan 0.000 0.517 221 G N 1.968 110.659 108.800 -0.182 0.000 2.273 221 G HA2 -0.305 3.656 3.960 0.000 0.000 0.280 221 G HA3 -0.305 3.656 3.960 0.000 0.000 0.280 221 G C -0.123 174.727 174.900 -0.083 0.000 1.047 221 G CA 0.709 45.739 45.100 -0.118 0.000 0.869 221 G HN 0.253 nan 8.290 nan 0.000 0.502 222 K N -0.523 119.827 120.400 -0.085 0.000 2.258 222 K HA 0.814 5.134 4.320 0.000 0.000 0.236 222 K C 0.304 176.975 176.600 0.119 0.000 1.008 222 K CA -0.166 56.138 56.287 0.029 0.000 0.869 222 K CB 1.821 34.396 32.500 0.126 0.000 1.171 222 K HN 0.500 nan 8.250 nan 0.000 0.447 223 S N -0.610 115.241 115.700 0.253 0.000 2.661 223 S HA 0.331 4.802 4.470 0.000 0.000 0.285 223 S C 0.799 175.712 174.600 0.522 0.000 1.138 223 S CA -0.909 57.538 58.200 0.413 0.000 0.855 223 S CB 0.616 63.938 63.200 0.204 0.000 1.136 223 S HN 0.551 nan 8.310 nan 0.000 0.484 224 L N 0.823 122.319 121.223 0.455 0.000 2.187 224 L HA -0.069 4.271 4.340 0.000 0.000 0.213 224 L C 2.934 179.938 176.870 0.224 0.000 1.100 224 L CA 1.591 56.583 54.840 0.254 0.000 0.765 224 L CB -0.943 41.087 42.059 -0.048 0.000 0.904 224 L HN 0.946 nan 8.230 nan 0.000 0.437 225 A N -0.328 122.575 122.820 0.138 0.000 2.076 225 A HA -0.212 4.108 4.320 0.000 0.000 0.220 225 A C 1.771 179.376 177.584 0.036 0.000 1.160 225 A CA 1.723 53.806 52.037 0.076 0.000 0.653 225 A CB -0.393 18.638 19.000 0.051 0.000 0.801 225 A HN 0.384 nan 8.150 nan 0.000 0.455 226 D N -1.326 119.058 120.400 -0.026 0.000 2.363 226 D HA 0.072 4.712 4.640 0.000 0.000 0.220 226 D C -0.430 175.668 176.300 -0.336 0.000 0.994 226 D CA 0.481 54.355 54.000 -0.211 0.000 0.890 226 D CB -0.050 40.550 40.800 -0.333 0.000 0.906 226 D HN 0.417 nan 8.370 nan 0.000 0.530 227 F N -0.098 119.917 119.950 0.107 0.000 2.421 227 F HA 0.423 4.951 4.527 0.000 0.000 0.337 227 F C 1.326 177.154 175.800 0.048 0.000 1.105 227 F CA -0.995 57.056 58.000 0.086 0.000 1.049 227 F CB 1.620 40.674 39.000 0.090 0.000 1.139 227 F HN -0.243 nan 8.300 nan 0.000 0.479 228 A N 1.628 124.583 122.820 0.226 0.000 2.014 228 A HA 0.209 4.529 4.320 0.000 0.000 0.218 228 A C 0.821 178.475 177.584 0.116 0.000 1.163 228 A CA 1.360 53.474 52.037 0.129 0.000 0.652 228 A CB -0.122 18.933 19.000 0.092 0.000 0.808 228 A HN 0.595 nan 8.150 nan 0.000 0.449 229 S N -2.561 113.222 115.700 0.139 0.000 2.611 229 S HA 0.561 5.031 4.470 0.000 0.000 0.270 229 S C -1.565 173.048 174.600 0.021 0.000 1.131 229 S CA -0.758 57.484 58.200 0.070 0.000 0.826 229 S CB 0.219 63.432 63.200 0.022 0.000 1.095 229 S HN 0.289 nan 8.310 nan 0.000 0.461 230 L N 1.368 122.592 121.223 0.003 0.000 2.313 230 L HA 0.818 5.158 4.340 0.000 0.000 0.268 230 L C -0.549 176.296 176.870 -0.043 0.000 1.010 230 L CA -0.912 53.911 54.840 -0.029 0.000 0.814 230 L CB 1.890 44.037 42.059 0.146 0.000 1.304 230 L HN 0.745 nan 8.230 nan 0.000 0.441 231 C N 2.445 121.687 119.300 -0.096 0.000 2.607 231 C HA 0.761 5.221 4.460 0.000 0.000 0.350 231 C C -0.965 173.936 174.990 -0.149 0.000 1.101 231 C CA -0.657 58.223 59.018 -0.231 0.000 1.282 231 C CB 0.385 27.965 27.740 -0.266 0.000 1.825 231 C HN 0.631 nan 8.230 nan 0.000 0.460 232 F N 2.562 122.455 119.950 -0.094 0.000 2.662 232 F HA 0.598 5.125 4.527 0.000 0.000 0.312 232 F C -0.508 175.284 175.800 -0.014 0.000 1.113 232 F CA -1.113 56.829 58.000 -0.097 0.000 0.951 232 F CB 0.392 39.353 39.000 -0.065 0.000 1.344 232 F HN 0.711 nan 8.300 nan 0.000 0.462 233 H N 1.367 120.544 119.070 0.179 0.000 2.928 233 H HA 0.515 5.071 4.556 0.000 0.000 0.338 233 H C -0.848 174.693 175.328 0.354 0.000 1.047 233 H CA 0.375 56.513 56.048 0.151 0.000 1.435 233 H CB 0.855 30.692 29.762 0.124 0.000 1.428 233 H HN 0.827 nan 8.280 nan 0.000 0.590 234 V N 3.855 123.415 119.914 -0.590 0.000 2.760 234 V HA 0.379 4.499 4.120 0.000 0.000 0.309 234 V C -2.550 173.140 176.094 -0.675 0.000 1.077 234 V CA -1.681 60.360 62.300 -0.431 0.000 0.910 234 V CB 2.431 34.192 31.823 -0.104 0.000 1.008 234 V HN 0.757 nan 8.190 nan 0.000 0.424 235 P HA 0.163 nan 4.420 nan 0.000 0.224 235 P C -0.107 177.215 177.300 0.036 0.000 1.157 235 P CA 0.922 63.893 63.100 -0.216 0.000 0.799 235 P CB 0.006 31.592 31.700 -0.189 0.000 0.809 236 F N -4.249 115.624 119.950 -0.128 0.000 2.680 236 F HA 0.334 4.861 4.527 0.000 0.000 0.315 236 F C 1.096 176.878 175.800 -0.030 0.000 1.099 236 F CA -0.619 57.326 58.000 -0.091 0.000 1.033 236 F CB -0.709 38.236 39.000 -0.090 0.000 1.285 236 F HN -0.322 nan 8.300 nan 0.000 0.457 237 T N -1.239 113.386 114.554 0.118 0.000 2.751 237 T HA -0.240 4.110 4.350 0.000 0.000 0.268 237 T C 1.740 176.558 174.700 0.196 0.000 1.045 237 T CA 2.699 64.875 62.100 0.127 0.000 1.142 237 T CB -0.721 68.177 68.868 0.049 0.000 0.851 237 T HN 1.085 nan 8.240 nan 0.000 0.474 238 K N 0.794 121.361 120.400 0.278 0.000 2.057 238 K HA 0.191 4.511 4.320 0.000 0.000 0.207 238 K C 2.210 178.867 176.600 0.095 0.000 1.049 238 K CA 1.812 58.254 56.287 0.257 0.000 0.931 238 K CB -1.009 31.739 32.500 0.413 0.000 0.714 238 K HN 0.535 nan 8.250 nan 0.000 0.440 239 M N 0.926 120.363 119.600 -0.272 0.000 2.175 239 M HA 0.099 4.580 4.480 0.000 0.000 0.264 239 M C 2.322 178.600 176.300 -0.037 0.000 1.063 239 M CA 1.888 56.941 55.300 -0.411 0.000 1.119 239 M CB -0.653 31.187 32.600 -1.266 0.000 1.377 239 M HN 0.371 nan 8.290 nan 0.000 0.415 240 G N -0.149 108.680 108.800 0.048 0.000 2.480 240 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 240 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 240 G C 1.530 176.504 174.900 0.123 0.000 1.200 240 G CA 1.365 46.704 45.100 0.398 0.000 0.782 240 G HN 0.452 nan 8.290 nan 0.000 0.554 241 K N 0.996 121.347 120.400 -0.082 0.000 2.097 241 K HA -0.192 4.128 4.320 0.000 0.000 0.214 241 K C 2.373 178.877 176.600 -0.161 0.000 1.052 241 K CA 1.992 58.129 56.287 -0.250 0.000 0.932 241 K CB -0.390 32.086 32.500 -0.041 0.000 0.716 241 K HN 0.373 nan 8.250 nan 0.000 0.455 242 K N -0.674 119.684 120.400 -0.070 0.000 2.097 242 K HA -0.087 4.233 4.320 0.000 0.000 0.206 242 K C 2.144 178.643 176.600 -0.169 0.000 1.049 242 K CA 1.279 57.517 56.287 -0.082 0.000 0.933 242 K CB -0.252 32.236 32.500 -0.019 0.000 0.717 242 K HN 0.289 nan 8.250 nan 0.000 0.442 243 A N 1.414 124.125 122.820 -0.181 0.000 1.898 243 A HA -0.137 4.183 4.320 0.000 0.000 0.216 243 A C 2.108 179.333 177.584 -0.599 0.000 1.181 243 A CA 1.039 52.826 52.037 -0.416 0.000 0.620 243 A CB -0.475 18.230 19.000 -0.493 0.000 0.819 243 A HN 0.241 nan 8.150 nan 0.000 0.442 244 L N -0.103 120.848 121.223 -0.453 0.000 2.017 244 L HA -0.149 4.191 4.340 0.000 0.000 0.208 244 L C 2.134 178.768 176.870 -0.392 0.000 1.073 244 L CA 2.378 56.956 54.840 -0.436 0.000 0.745 244 L CB -0.594 41.307 42.059 -0.264 0.000 0.894 244 L HN 0.334 nan 8.230 nan 0.000 0.432 245 E N -0.682 119.342 120.200 -0.293 0.000 2.153 245 E HA -0.195 4.155 4.350 0.000 0.000 0.194 245 E C 2.344 178.792 176.600 -0.254 0.000 0.988 245 E CA 1.243 57.507 56.400 -0.228 0.000 0.811 245 E CB -0.448 29.156 29.700 -0.160 0.000 0.746 245 E HN 0.549 nan 8.360 nan 0.000 0.466 246 S N -0.165 115.348 115.700 -0.311 0.000 2.515 246 S HA -0.030 4.440 4.470 0.000 0.000 0.231 246 S C 1.605 175.980 174.600 -0.376 0.000 0.987 246 S CA 0.296 58.311 58.200 -0.308 0.000 0.936 246 S CB 0.103 63.112 63.200 -0.318 0.000 0.766 246 S HN 0.083 nan 8.310 nan 0.000 0.528 247 I N 1.512 121.784 120.570 -0.497 0.000 3.039 247 I HA 0.152 4.322 4.170 0.000 0.000 0.270 247 I C 1.934 177.814 176.117 -0.396 0.000 1.150 247 I CA 0.589 61.554 61.300 -0.558 0.000 1.448 247 I CB -1.054 36.380 38.000 -0.944 0.000 1.197 247 I HN 0.392 nan 8.210 nan 0.000 0.450 248 I N 0.334 120.696 120.570 -0.346 0.000 3.550 248 I HA -0.043 4.127 4.170 0.000 0.000 0.295 248 I C 1.421 177.444 176.117 -0.157 0.000 1.291 248 I CA 0.482 61.644 61.300 -0.230 0.000 1.298 248 I CB -0.681 37.203 38.000 -0.193 0.000 1.026 248 I HN 0.135 nan 8.210 nan 0.000 0.491 249 D N 1.907 122.210 120.400 -0.162 0.000 2.407 249 D HA -0.160 4.480 4.640 0.000 0.000 0.234 249 D C 1.092 177.341 176.300 -0.084 0.000 1.029 249 D CA 1.222 55.153 54.000 -0.116 0.000 0.937 249 D CB -0.412 40.316 40.800 -0.120 0.000 0.882 249 D HN 0.677 nan 8.370 nan 0.000 0.531 250 N N -0.313 118.340 118.700 -0.078 0.000 2.166 250 N HA 0.385 5.125 4.740 0.000 0.000 0.222 250 N C 0.971 176.462 175.510 -0.031 0.000 1.282 250 N CA 0.228 53.250 53.050 -0.046 0.000 0.890 250 N CB 0.311 38.778 38.487 -0.033 0.000 1.114 250 N HN 0.398 nan 8.380 nan 0.000 0.494 251 A N 1.135 123.929 122.820 -0.042 0.000 2.386 251 A HA 0.453 4.773 4.320 0.000 0.000 0.246 251 A C 0.590 178.163 177.584 -0.019 0.000 1.089 251 A CA 0.381 52.404 52.037 -0.023 0.000 0.790 251 A CB -0.553 18.423 19.000 -0.040 0.000 1.042 251 A HN 0.823 nan 8.150 nan 0.000 0.497 252 D N 0.020 120.416 120.400 -0.006 0.000 2.361 252 D HA 0.111 4.751 4.640 0.000 0.000 0.239 252 D C 0.671 176.966 176.300 -0.009 0.000 1.200 252 D CA 0.351 54.349 54.000 -0.005 0.000 0.915 252 D CB 0.468 41.270 40.800 0.003 0.000 1.170 252 D HN 0.697 nan 8.370 nan 0.000 0.444 253 E N -0.571 119.624 120.200 -0.008 0.000 2.110 253 E HA -0.152 4.198 4.350 0.000 0.000 0.193 253 E C 2.404 179.002 176.600 -0.003 0.000 0.988 253 E CA 1.620 58.015 56.400 -0.008 0.000 0.804 253 E CB -0.312 29.384 29.700 -0.007 0.000 0.745 253 E HN 0.602 nan 8.360 nan 0.000 0.458 254 T N 0.533 115.088 114.554 0.002 0.000 2.746 254 T HA -0.125 4.225 4.350 0.000 0.000 0.267 254 T C 2.027 176.734 174.700 0.011 0.000 1.039 254 T CA 1.642 63.746 62.100 0.007 0.000 1.142 254 T CB -0.316 68.558 68.868 0.010 0.000 0.866 254 T HN 0.182 nan 8.240 nan 0.000 0.444 255 T N 2.254 116.814 114.554 0.010 0.000 2.777 255 T HA -0.090 4.260 4.350 0.000 0.000 0.266 255 T C 2.170 176.871 174.700 0.002 0.000 1.040 255 T CA 1.037 63.145 62.100 0.014 0.000 1.141 255 T CB -0.265 68.612 68.868 0.015 0.000 0.868 255 T HN 0.470 nan 8.240 nan 0.000 0.444 256 Q N 0.618 120.410 119.800 -0.013 0.000 2.061 256 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 256 Q C 2.419 178.413 176.000 -0.011 0.000 0.984 256 Q CA 1.478 57.266 55.803 -0.025 0.000 0.846 256 Q CB -0.175 28.543 28.738 -0.034 0.000 0.902 256 Q HN 0.624 nan 8.270 nan 0.000 0.421 257 E N 1.042 121.241 120.200 -0.002 0.000 2.051 257 E HA -0.236 4.114 4.350 0.000 0.000 0.192 257 E C 2.133 178.742 176.600 0.015 0.000 0.991 257 E CA 0.875 57.279 56.400 0.006 0.000 0.799 257 E CB 0.026 29.731 29.700 0.007 0.000 0.748 257 E HN 0.166 nan 8.360 nan 0.000 0.449 258 R N 0.302 120.813 120.500 0.019 0.000 2.073 258 R HA -0.115 4.225 4.340 0.000 0.000 0.234 258 R C 2.539 178.861 176.300 0.036 0.000 1.134 258 R CA 1.422 57.539 56.100 0.029 0.000 0.952 258 R CB -0.234 30.088 30.300 0.036 0.000 0.850 258 R HN 0.253 nan 8.270 nan 0.000 0.433 259 L N -0.024 121.219 121.223 0.033 0.000 2.141 259 L HA -0.106 4.234 4.340 0.000 0.000 0.209 259 L C 2.653 179.560 176.870 0.062 0.000 1.094 259 L CA 1.224 56.089 54.840 0.042 0.000 0.763 259 L CB -0.369 41.698 42.059 0.013 0.000 0.908 259 L HN 0.221 nan 8.230 nan 0.000 0.437 260 R N -0.665 119.860 120.500 0.042 0.000 2.092 260 R HA -0.125 4.215 4.340 0.000 0.000 0.231 260 R C 2.658 179.013 176.300 0.092 0.000 1.119 260 R CA 1.435 57.574 56.100 0.064 0.000 0.970 260 R CB -0.303 30.013 30.300 0.026 0.000 0.864 260 R HN 0.194 nan 8.270 nan 0.000 0.440 261 S N -0.205 115.527 115.700 0.053 0.000 2.368 261 S HA -0.079 4.391 4.470 0.000 0.000 0.224 261 S C 2.056 176.670 174.600 0.023 0.000 1.029 261 S CA 1.360 59.581 58.200 0.034 0.000 0.988 261 S CB -0.333 62.880 63.200 0.022 0.000 0.838 261 S HN 0.510 nan 8.310 nan 0.000 0.462 262 G N -0.381 108.438 108.800 0.032 0.000 2.422 262 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 262 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 262 G C 1.301 176.187 174.900 -0.024 0.000 1.146 262 G CA 1.010 46.112 45.100 0.004 0.000 0.769 262 G HN 0.619 nan 8.290 nan 0.000 0.547 263 Y N 1.591 121.836 120.300 -0.092 0.000 2.145 263 Y HA -0.109 4.442 4.550 0.000 0.000 0.286 263 Y C 2.792 178.603 175.900 -0.148 0.000 1.145 263 Y CA 1.952 59.962 58.100 -0.149 0.000 1.148 263 Y CB 0.006 38.412 38.460 -0.091 0.000 0.981 263 Y HN 0.163 nan 8.280 nan 0.000 0.507 264 E N 0.229 120.355 120.200 -0.124 0.000 2.118 264 E HA -0.203 4.147 4.350 0.000 0.000 0.195 264 E C 1.814 178.270 176.600 -0.240 0.000 0.992 264 E CA 1.470 57.757 56.400 -0.189 0.000 0.804 264 E CB -0.384 29.287 29.700 -0.048 0.000 0.741 264 E HN 0.601 nan 8.360 nan 0.000 0.458 265 D N 0.347 120.632 120.400 -0.191 0.000 2.144 265 D HA -0.062 4.579 4.640 0.000 0.000 0.200 265 D C 1.795 177.915 176.300 -0.300 0.000 0.978 265 D CA 1.244 55.124 54.000 -0.200 0.000 0.833 265 D CB -0.104 40.615 40.800 -0.135 0.000 0.961 265 D HN 0.143 nan 8.370 nan 0.000 0.470 266 A N 0.627 123.236 122.820 -0.351 0.000 1.969 266 A HA -0.093 4.227 4.320 0.000 0.000 0.218 266 A C 2.184 179.480 177.584 -0.480 0.000 1.169 266 A CA 1.494 53.285 52.037 -0.411 0.000 0.635 266 A CB -0.312 18.432 19.000 -0.425 0.000 0.810 266 A HN 0.238 nan 8.150 nan 0.000 0.445 267 V N -2.759 116.808 119.914 -0.579 0.000 3.621 267 V HA 0.104 4.224 4.120 0.000 0.000 0.285 267 V C 1.312 177.217 176.094 -0.315 0.000 1.346 267 V CA 1.170 63.173 62.300 -0.496 0.000 1.104 267 V CB -0.353 31.073 31.823 -0.662 0.000 0.913 267 V HN 0.398 nan 8.190 nan 0.000 0.432 268 D N 0.781 121.018 120.400 -0.270 0.000 2.103 268 D HA -0.256 4.385 4.640 0.000 0.000 0.190 268 D C 1.865 178.228 176.300 0.105 0.000 0.997 268 D CA 2.290 56.229 54.000 -0.102 0.000 0.833 268 D CB -0.184 40.550 40.800 -0.111 0.000 0.961 268 D HN 0.462 nan 8.370 nan 0.000 0.447 269 Y N 0.607 120.877 120.300 -0.050 0.000 2.224 269 Y HA -0.077 4.473 4.550 0.000 0.000 0.289 269 Y C 2.210 178.063 175.900 -0.079 0.000 1.146 269 Y CA 1.120 59.211 58.100 -0.015 0.000 1.182 269 Y CB -1.234 37.108 38.460 -0.197 0.000 0.983 269 Y HN 0.102 nan 8.280 nan 0.000 0.524 270 N N 0.063 118.744 118.700 -0.032 0.000 2.205 270 N HA -0.149 4.591 4.740 0.000 0.000 0.186 270 N C 1.714 177.138 175.510 -0.143 0.000 1.015 270 N CA 1.084 54.066 53.050 -0.113 0.000 0.862 270 N CB -0.339 38.045 38.487 -0.172 0.000 0.986 270 N HN 0.263 nan 8.380 nan 0.000 0.429 271 R N -0.549 119.809 120.500 -0.237 0.000 2.200 271 R HA -0.101 4.239 4.340 0.000 0.000 0.234 271 R C 0.606 176.589 176.300 -0.529 0.000 1.127 271 R CA 1.074 56.917 56.100 -0.428 0.000 0.989 271 R CB -0.179 29.732 30.300 -0.649 0.000 0.869 271 R HN 0.434 nan 8.270 nan 0.000 0.459 272 Y N -1.681 118.571 120.300 -0.079 0.000 2.507 272 Y HA 0.149 4.700 4.550 0.000 0.000 0.254 272 Y C 1.352 177.180 175.900 -0.120 0.000 1.171 272 Y CA -0.258 57.768 58.100 -0.122 0.000 1.238 272 Y CB 0.805 39.180 38.460 -0.142 0.000 1.148 272 Y HN -0.198 nan 8.280 nan 0.000 0.525 273 V N -2.051 117.860 119.914 -0.004 0.000 3.102 273 V HA 0.628 4.748 4.120 0.000 0.000 0.225 273 V C 1.039 177.106 176.094 -0.045 0.000 1.301 273 V CA 0.558 62.848 62.300 -0.017 0.000 1.308 273 V CB 0.389 32.197 31.823 -0.025 0.000 1.129 273 V HN 0.364 nan 8.190 nan 0.000 0.502 274 G N 1.102 109.862 108.800 -0.066 0.000 2.483 274 G HA2 -0.149 3.811 3.960 0.000 0.000 0.521 274 G HA3 -0.149 3.811 3.960 0.000 0.000 0.521 274 G C -0.801 174.066 174.900 -0.056 0.000 1.278 274 G CA -0.137 44.925 45.100 -0.064 0.000 0.965 274 G HN 0.390 nan 8.290 nan 0.000 0.504 275 N N 0.483 119.161 118.700 -0.037 0.000 2.475 275 N HA 0.382 5.122 4.740 0.000 0.000 0.267 275 N C 1.203 176.640 175.510 -0.122 0.000 1.169 275 N CA 0.163 53.192 53.050 -0.034 0.000 0.947 275 N CB 0.315 38.831 38.487 0.048 0.000 1.061 275 N HN 1.073 nan 8.380 nan 0.000 0.466 276 I N 1.204 121.741 120.570 -0.056 0.000 3.569 276 I HA 0.219 4.389 4.170 0.000 0.000 0.334 276 I C -0.161 176.008 176.117 0.086 0.000 1.570 276 I CA -0.642 60.624 61.300 -0.057 0.000 1.082 276 I CB -0.278 37.726 38.000 0.006 0.000 1.323 276 I HN 0.223 nan 8.210 nan 0.000 0.489 277 Y N 1.438 121.811 120.300 0.122 0.000 2.796 277 Y HA -0.485 4.065 4.550 0.000 0.000 0.472 277 Y C 2.654 178.613 175.900 0.098 0.000 1.126 277 Y CA 2.280 60.446 58.100 0.110 0.000 2.780 277 Y CB -1.974 36.525 38.460 0.067 0.000 1.152 277 Y HN 0.517 nan 8.280 nan 0.000 0.616 278 T N -1.813 112.897 114.554 0.259 0.000 2.822 278 T HA -0.073 4.278 4.350 0.000 0.000 0.270 278 T C 1.827 176.652 174.700 0.209 0.000 1.064 278 T CA 1.877 64.069 62.100 0.154 0.000 1.131 278 T CB -1.068 67.856 68.868 0.093 0.000 0.858 278 T HN 0.825 nan 8.240 nan 0.000 0.483 279 G N 0.085 109.006 108.800 0.201 0.000 2.880 279 G HA2 0.140 4.100 3.960 0.000 0.000 0.209 279 G HA3 0.140 4.100 3.960 0.000 0.000 0.209 279 G C 1.635 176.629 174.900 0.157 0.000 1.157 279 G CA 0.402 45.623 45.100 0.202 0.000 0.779 279 G HN 0.524 nan 8.290 nan 0.000 0.539 280 S N 0.673 116.465 115.700 0.154 0.000 2.353 280 S HA -0.176 4.294 4.470 0.000 0.000 0.222 280 S C 2.169 176.747 174.600 -0.037 0.000 1.035 280 S CA 1.362 59.599 58.200 0.062 0.000 1.025 280 S CB -0.296 62.969 63.200 0.110 0.000 0.902 280 S HN 0.333 nan 8.310 nan 0.000 0.440 281 L N 0.647 121.848 121.223 -0.037 0.000 2.083 281 L HA -0.073 4.267 4.340 0.000 0.000 0.209 281 L C 1.810 178.387 176.870 -0.489 0.000 1.083 281 L CA 1.809 56.462 54.840 -0.312 0.000 0.752 281 L CB -0.815 40.957 42.059 -0.478 0.000 0.899 281 L HN 0.282 nan 8.230 nan 0.000 0.433 282 Y N -1.451 118.837 120.300 -0.021 0.000 2.457 282 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 282 Y C 2.145 178.000 175.900 -0.075 0.000 1.125 282 Y CA 0.927 59.008 58.100 -0.032 0.000 1.254 282 Y CB -0.398 38.062 38.460 -0.001 0.000 1.012 282 Y HN 0.266 nan 8.280 nan 0.000 0.555 283 L N -0.948 120.247 121.223 -0.046 0.000 2.109 283 L HA -0.087 4.253 4.340 0.000 0.000 0.207 283 L C 2.133 178.872 176.870 -0.218 0.000 1.086 283 L CA 1.610 56.327 54.840 -0.204 0.000 0.760 283 L CB -0.853 41.040 42.059 -0.276 0.000 0.910 283 L HN -0.049 nan 8.230 nan 0.000 0.437 284 S N -0.301 115.266 115.700 -0.221 0.000 2.383 284 S HA -0.123 4.348 4.470 0.000 0.000 0.227 284 S C 1.800 176.252 174.600 -0.248 0.000 1.026 284 S CA 1.408 59.443 58.200 -0.274 0.000 0.981 284 S CB -0.504 62.504 63.200 -0.320 0.000 0.818 284 S HN 0.462 nan 8.310 nan 0.000 0.472 285 L N 2.026 123.132 121.223 -0.194 0.000 2.046 285 L HA 0.009 4.349 4.340 0.000 0.000 0.208 285 L C 1.849 178.677 176.870 -0.069 0.000 1.077 285 L CA 1.585 56.349 54.840 -0.126 0.000 0.747 285 L CB -0.623 41.409 42.059 -0.045 0.000 0.896 285 L HN 0.291 nan 8.230 nan 0.000 0.432 286 I N -1.398 119.148 120.570 -0.039 0.000 2.226 286 I HA -0.307 3.864 4.170 0.000 0.000 0.245 286 I C 2.662 178.735 176.117 -0.073 0.000 1.100 286 I CA 1.500 62.817 61.300 0.030 0.000 1.374 286 I CB -0.529 37.501 38.000 0.051 0.000 1.057 286 I HN 0.332 nan 8.210 nan 0.000 0.413 287 S N 0.951 116.477 115.700 -0.290 0.000 2.370 287 S HA -0.200 4.270 4.470 0.000 0.000 0.226 287 S C 2.009 176.350 174.600 -0.432 0.000 1.033 287 S CA 1.478 59.242 58.200 -0.726 0.000 1.011 287 S CB -0.332 62.450 63.200 -0.695 0.000 0.852 287 S HN 0.335 nan 8.310 nan 0.000 0.457 288 L N 1.684 122.745 121.223 -0.269 0.000 2.017 288 L HA 0.070 4.410 4.340 0.000 0.000 0.208 288 L C 2.126 178.952 176.870 -0.073 0.000 1.073 288 L CA 1.755 56.490 54.840 -0.176 0.000 0.745 288 L CB -0.791 41.172 42.059 -0.160 0.000 0.894 288 L HN 0.393 nan 8.230 nan 0.000 0.432 289 L N -0.737 120.478 121.223 -0.014 0.000 2.079 289 L HA -0.204 4.136 4.340 0.000 0.000 0.210 289 L C 2.437 179.412 176.870 0.174 0.000 1.081 289 L CA 1.591 56.510 54.840 0.132 0.000 0.752 289 L CB -0.536 41.631 42.059 0.180 0.000 0.896 289 L HN 0.403 nan 8.230 nan 0.000 0.433 290 E N -0.723 119.524 120.200 0.079 0.000 2.166 290 E HA -0.052 4.298 4.350 0.000 0.000 0.192 290 E C 1.729 178.341 176.600 0.019 0.000 0.967 290 E CA 0.331 56.785 56.400 0.090 0.000 0.840 290 E CB 0.068 29.882 29.700 0.190 0.000 0.795 290 E HN 0.441 nan 8.360 nan 0.000 0.470 291 N N 0.810 119.460 118.700 -0.083 0.000 2.354 291 N HA -0.026 4.714 4.740 0.000 0.000 0.179 291 N C 0.686 176.175 175.510 -0.036 0.000 1.021 291 N CA 0.452 53.454 53.050 -0.081 0.000 0.887 291 N CB 0.286 38.666 38.487 -0.178 0.000 0.974 291 N HN 0.015 nan 8.380 nan 0.000 0.437 292 R N 0.264 120.753 120.500 -0.019 0.000 2.674 292 R HA 0.186 4.526 4.340 0.000 0.000 0.266 292 R C -0.948 175.390 176.300 0.063 0.000 1.016 292 R CA -0.270 55.838 56.100 0.012 0.000 1.062 292 R CB 1.052 31.353 30.300 0.002 0.000 1.142 292 R HN -0.211 nan 8.270 nan 0.000 0.517 293 D N 2.608 123.048 120.400 0.068 0.000 3.018 293 D HA 0.227 4.867 4.640 0.000 0.000 0.331 293 D C -0.118 176.261 176.300 0.132 0.000 1.334 293 D CA -0.297 53.760 54.000 0.095 0.000 0.900 293 D CB 0.198 41.029 40.800 0.052 0.000 1.059 293 D HN 0.316 nan 8.370 nan 0.000 0.498 294 L N 1.036 122.364 121.223 0.175 0.000 2.483 294 L HA 0.175 4.515 4.340 0.000 0.000 0.276 294 L C 0.998 178.000 176.870 0.219 0.000 1.213 294 L CA -0.097 54.831 54.840 0.146 0.000 0.843 294 L CB 0.499 42.603 42.059 0.076 0.000 1.107 294 L HN 0.155 nan 8.230 nan 0.000 0.487 295 Q N 1.537 121.425 119.800 0.146 0.000 2.227 295 Q HA 0.451 4.791 4.340 0.000 0.000 0.245 295 Q C -0.126 175.963 176.000 0.148 0.000 0.926 295 Q CA -0.594 55.307 55.803 0.162 0.000 0.895 295 Q CB 1.667 30.465 28.738 0.101 0.000 1.230 295 Q HN 0.689 nan 8.270 nan 0.000 0.450 296 A N 0.361 123.293 122.820 0.187 0.000 2.531 296 A HA 0.406 4.726 4.320 0.000 0.000 0.236 296 A C 1.211 178.843 177.584 0.079 0.000 1.062 296 A CA 1.016 53.137 52.037 0.141 0.000 0.760 296 A CB -0.455 18.643 19.000 0.165 0.000 0.995 296 A HN 1.012 nan 8.150 nan 0.000 0.501 297 G N 0.996 109.826 108.800 0.051 0.000 2.241 297 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 297 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 297 G C 0.165 175.088 174.900 0.038 0.000 0.998 297 G CA 0.498 45.625 45.100 0.044 0.000 0.621 297 G HN 0.886 nan 8.290 nan 0.000 0.519 298 E N 0.901 121.122 120.200 0.035 0.000 2.373 298 E HA 0.486 4.836 4.350 0.000 0.000 0.263 298 E C -0.164 176.466 176.600 0.049 0.000 1.073 298 E CA 0.319 56.744 56.400 0.040 0.000 0.894 298 E CB 0.674 30.400 29.700 0.044 0.000 1.008 298 E HN 0.183 nan 8.360 nan 0.000 0.420 299 T N 2.111 116.718 114.554 0.088 0.000 2.855 299 T HA 0.491 4.841 4.350 0.000 0.000 0.281 299 T C 0.030 174.892 174.700 0.270 0.000 1.007 299 T CA -0.535 61.663 62.100 0.164 0.000 1.009 299 T CB 0.628 69.600 68.868 0.172 0.000 0.983 299 T HN 0.246 nan 8.240 nan 0.000 0.455 300 I N 1.583 122.283 120.570 0.217 0.000 2.493 300 I HA 0.564 4.734 4.170 0.000 0.000 0.298 300 I C 0.708 176.817 176.117 -0.014 0.000 0.998 300 I CA -0.900 60.463 61.300 0.106 0.000 1.137 300 I CB 1.824 39.801 38.000 -0.038 0.000 1.310 300 I HN 0.709 nan 8.210 nan 0.000 0.445 301 G N 6.306 114.870 108.800 -0.393 0.000 2.368 301 G HA2 0.667 4.628 3.960 0.000 0.000 0.320 301 G HA3 0.667 4.628 3.960 0.000 0.000 0.320 301 G C -1.067 173.287 174.900 -0.909 0.000 1.158 301 G CA -0.302 44.209 45.100 -0.981 0.000 0.912 301 G HN 0.293 nan 8.290 nan 0.000 0.456 302 L N 1.870 122.346 121.223 -1.245 0.000 2.334 302 L HA 0.620 4.960 4.340 0.000 0.000 0.276 302 L C -0.737 175.498 176.870 -1.059 0.000 1.014 302 L CA -0.843 53.368 54.840 -1.048 0.000 0.815 302 L CB 2.059 43.415 42.059 -1.172 0.000 1.268 302 L HN 0.489 nan 8.230 nan 0.000 0.428 303 F N 1.967 121.511 119.950 -0.677 0.000 2.507 303 F HA 0.657 5.185 4.527 0.000 0.000 0.328 303 F C -0.200 175.480 175.800 -0.199 0.000 1.136 303 F CA -0.430 57.274 58.000 -0.493 0.000 0.930 303 F CB 1.820 40.265 39.000 -0.924 0.000 1.166 303 F HN 0.399 nan 8.300 nan 0.000 0.436 304 S N 5.990 121.222 115.700 -0.780 0.000 2.475 304 S HA 0.601 5.071 4.470 0.000 0.000 0.298 304 S C -1.709 172.464 174.600 -0.712 0.000 1.119 304 S CA -0.266 57.656 58.200 -0.464 0.000 1.085 304 S CB 0.666 63.871 63.200 0.009 0.000 1.028 304 S HN 0.646 nan 8.310 nan 0.000 0.489 305 Y N 2.184 122.176 120.300 -0.514 0.000 2.499 305 Y HA 0.683 5.233 4.550 0.000 0.000 0.347 305 Y C -0.169 175.576 175.900 -0.259 0.000 0.987 305 Y CA -0.530 57.365 58.100 -0.341 0.000 1.044 305 Y CB 1.967 40.445 38.460 0.030 0.000 1.245 305 Y HN 0.793 nan 8.280 nan 0.000 0.461 306 G N 2.656 110.845 108.800 -1.018 0.000 2.732 306 G HA2 0.457 4.417 3.960 0.000 0.000 0.295 306 G HA3 0.457 4.417 3.960 0.000 0.000 0.295 306 G C -1.395 172.864 174.900 -1.067 0.000 1.456 306 G CA -0.778 43.861 45.100 -0.770 0.000 1.050 306 G HN 0.666 nan 8.290 nan 0.000 0.525 307 S N -0.284 115.005 115.700 -0.685 0.000 2.566 307 S HA 0.497 4.967 4.470 0.000 0.000 0.280 307 S C 1.494 175.977 174.600 -0.196 0.000 1.343 307 S CA 1.400 59.417 58.200 -0.304 0.000 1.036 307 S CB 1.154 64.361 63.200 0.011 0.000 0.866 307 S HN 2.015 nan 8.310 nan 0.000 0.526 308 G N 0.855 109.586 108.800 -0.116 0.000 2.541 308 G HA2 -0.148 3.812 3.960 0.000 0.000 0.201 308 G HA3 -0.148 3.812 3.960 0.000 0.000 0.201 308 G C -0.012 174.739 174.900 -0.249 0.000 1.026 308 G CA 0.122 45.097 45.100 -0.209 0.000 0.687 308 G HN 1.443 nan 8.290 nan 0.000 0.492 309 S N -1.046 114.537 115.700 -0.196 0.000 2.588 309 S HA 0.847 5.317 4.470 0.000 0.000 0.275 309 S C -1.181 173.260 174.600 -0.266 0.000 1.130 309 S CA -0.200 57.862 58.200 -0.229 0.000 0.855 309 S CB 2.962 66.147 63.200 -0.026 0.000 1.116 309 S HN 1.285 nan 8.310 nan 0.000 0.472 310 V N 0.622 120.289 119.914 -0.412 0.000 2.733 310 V HA 0.855 4.975 4.120 0.000 0.000 0.306 310 V C 0.387 176.208 176.094 -0.455 0.000 1.084 310 V CA -0.077 61.938 62.300 -0.474 0.000 0.905 310 V CB 1.754 33.106 31.823 -0.784 0.000 1.010 310 V HN 1.341 nan 8.190 nan 0.000 0.424 311 G N 2.252 110.980 108.800 -0.120 0.000 2.533 311 G HA2 0.800 4.760 3.960 0.000 0.000 0.304 311 G HA3 0.800 4.760 3.960 0.000 0.000 0.304 311 G C -1.560 173.442 174.900 0.169 0.000 1.263 311 G CA -0.464 44.708 45.100 0.120 0.000 0.964 311 G HN 0.720 nan 8.290 nan 0.000 0.479 312 E N -0.003 120.314 120.200 0.195 0.000 2.321 312 E HA 0.492 4.842 4.350 0.000 0.000 0.281 312 E C -2.146 174.741 176.600 0.478 0.000 0.910 312 E CA -0.719 55.916 56.400 0.392 0.000 0.770 312 E CB 2.267 32.238 29.700 0.452 0.000 1.225 312 E HN 0.281 nan 8.360 nan 0.000 0.417 313 F N 5.483 125.685 119.950 0.420 0.000 2.482 313 F HA 0.604 5.131 4.527 0.000 0.000 0.331 313 F C -1.453 174.522 175.800 0.291 0.000 1.115 313 F CA -0.267 57.902 58.000 0.282 0.000 0.955 313 F CB 0.928 40.069 39.000 0.235 0.000 1.136 313 F HN 0.487 nan 8.300 nan 0.000 0.452 314 Y N 1.798 121.947 120.300 -0.251 0.000 2.670 314 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 314 Y C -1.310 174.508 175.900 -0.137 0.000 1.185 314 Y CA -1.225 56.897 58.100 0.037 0.000 1.053 314 Y CB 0.836 39.361 38.460 0.107 0.000 1.298 314 Y HN 0.549 nan 8.280 nan 0.000 0.459 315 S N 1.335 117.232 115.700 0.329 0.000 2.638 315 S HA 1.006 5.476 4.470 0.000 0.000 0.302 315 S C -0.969 173.810 174.600 0.299 0.000 1.096 315 S CA -0.211 58.136 58.200 0.246 0.000 0.953 315 S CB 1.784 65.330 63.200 0.577 0.000 1.107 315 S HN 1.739 nan 8.310 nan 0.000 0.503 316 A N 0.847 123.787 122.820 0.200 0.000 2.572 316 A HA 0.790 5.110 4.320 0.000 0.000 0.295 316 A C -0.637 177.018 177.584 0.117 0.000 1.072 316 A CA -0.802 51.335 52.037 0.168 0.000 0.691 316 A CB 1.517 20.606 19.000 0.148 0.000 1.291 316 A HN 0.821 nan 8.150 nan 0.000 0.404 317 T N 2.081 116.685 114.554 0.083 0.000 2.807 317 T HA 0.512 4.862 4.350 0.000 0.000 0.279 317 T C -0.076 174.617 174.700 -0.011 0.000 0.993 317 T CA -0.326 61.803 62.100 0.048 0.000 0.970 317 T CB 0.789 69.694 68.868 0.061 0.000 0.950 317 T HN 0.497 nan 8.240 nan 0.000 0.441 318 L N 3.076 124.256 121.223 -0.071 0.000 2.490 318 L HA 0.240 4.580 4.340 0.000 0.000 0.274 318 L C 0.134 176.971 176.870 -0.056 0.000 1.201 318 L CA -0.394 54.334 54.840 -0.188 0.000 0.869 318 L CB 0.421 42.271 42.059 -0.349 0.000 1.123 318 L HN 0.347 nan 8.230 nan 0.000 0.484 319 V N 2.997 122.903 119.914 -0.013 0.000 2.567 319 V HA 0.127 4.247 4.120 0.000 0.000 0.289 319 V C 0.467 176.673 176.094 0.186 0.000 1.049 319 V CA -0.887 61.461 62.300 0.081 0.000 0.969 319 V CB 1.487 33.352 31.823 0.069 0.000 0.995 319 V HN 0.603 nan 8.190 nan 0.000 0.471 320 E N 2.644 122.932 120.200 0.147 0.000 2.585 320 E HA 0.105 4.455 4.350 0.000 0.000 0.252 320 E C 1.194 177.908 176.600 0.190 0.000 0.981 320 E CA 1.300 57.796 56.400 0.160 0.000 0.943 320 E CB 0.428 30.192 29.700 0.106 0.000 0.923 320 E HN 1.085 nan 8.360 nan 0.000 0.486 321 G N 4.096 113.013 108.800 0.194 0.000 2.143 321 G HA2 -0.386 3.574 3.960 0.000 0.000 0.249 321 G HA3 -0.386 3.574 3.960 0.000 0.000 0.249 321 G C 0.657 175.689 174.900 0.221 0.000 0.981 321 G CA 0.711 45.905 45.100 0.155 0.000 0.665 321 G HN 0.692 nan 8.290 nan 0.000 0.528 322 Y N 0.299 120.698 120.300 0.166 0.000 2.256 322 Y HA 0.034 4.584 4.550 0.000 0.000 0.288 322 Y C 2.344 178.349 175.900 0.176 0.000 1.155 322 Y CA 1.626 59.845 58.100 0.197 0.000 1.203 322 Y CB -0.359 38.172 38.460 0.119 0.000 0.980 322 Y HN 0.168 nan 8.280 nan 0.000 0.530 323 K N 0.728 120.687 120.400 -0.735 0.000 2.160 323 K HA -0.171 4.149 4.320 0.000 0.000 0.206 323 K C 1.150 177.630 176.600 -0.199 0.000 1.047 323 K CA 1.546 57.519 56.287 -0.523 0.000 0.930 323 K CB -0.558 31.635 32.500 -0.512 0.000 0.720 323 K HN 0.560 nan 8.250 nan 0.000 0.450 324 D N -0.326 119.970 120.400 -0.174 0.000 2.363 324 D HA -0.055 4.585 4.640 0.000 0.000 0.226 324 D C 0.632 176.702 176.300 -0.384 0.000 1.020 324 D CA 0.669 54.519 54.000 -0.250 0.000 0.892 324 D CB 0.025 40.652 40.800 -0.287 0.000 0.900 324 D HN 0.396 nan 8.370 nan 0.000 0.531 325 H N -1.025 118.054 119.070 0.014 0.000 2.674 325 H HA 0.305 4.861 4.556 0.000 0.000 0.274 325 H C 0.259 175.634 175.328 0.078 0.000 1.121 325 H CA -0.160 55.921 56.048 0.054 0.000 1.132 325 H CB 0.713 30.527 29.762 0.087 0.000 1.606 325 H HN -0.068 nan 8.280 nan 0.000 0.558 326 L N 0.434 121.732 121.223 0.125 0.000 2.352 326 L HA 0.331 4.672 4.340 0.000 0.000 0.269 326 L C -0.048 176.843 176.870 0.033 0.000 1.034 326 L CA -0.643 54.284 54.840 0.144 0.000 0.806 326 L CB 1.426 43.586 42.059 0.168 0.000 1.244 326 L HN 0.148 nan 8.230 nan 0.000 0.447 327 D N 1.007 121.381 120.400 -0.043 0.000 2.795 327 D HA 0.047 4.687 4.640 0.000 0.000 0.335 327 D C 0.692 176.738 176.300 -0.423 0.000 1.262 327 D CA 0.009 53.851 54.000 -0.264 0.000 0.885 327 D CB 1.355 41.945 40.800 -0.351 0.000 1.047 327 D HN 0.567 nan 8.370 nan 0.000 0.500 328 Q N 1.007 120.757 119.800 -0.084 0.000 2.124 328 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 328 Q C 1.828 177.833 176.000 0.008 0.000 0.977 328 Q CA 1.631 57.477 55.803 0.072 0.000 0.850 328 Q CB 0.240 29.049 28.738 0.119 0.000 0.901 328 Q HN 0.337 nan 8.270 nan 0.000 0.429 329 A N 0.673 123.459 122.820 -0.057 0.000 1.898 329 A HA -0.070 4.250 4.320 0.000 0.000 0.216 329 A C 2.296 179.829 177.584 -0.086 0.000 1.181 329 A CA 1.549 53.554 52.037 -0.053 0.000 0.620 329 A CB -1.002 17.964 19.000 -0.057 0.000 0.819 329 A HN 0.560 nan 8.150 nan 0.000 0.442 330 A N -0.589 122.134 122.820 -0.162 0.000 1.902 330 A HA -0.182 4.138 4.320 0.000 0.000 0.217 330 A C 1.916 179.421 177.584 -0.131 0.000 1.181 330 A CA 1.744 53.678 52.037 -0.171 0.000 0.623 330 A CB -0.994 17.866 19.000 -0.234 0.000 0.818 330 A HN 0.768 nan 8.150 nan 0.000 0.443 331 H N -0.523 118.499 119.070 -0.081 0.000 2.357 331 H HA -0.036 4.520 4.556 0.000 0.000 0.301 331 H C 2.112 177.326 175.328 -0.190 0.000 1.082 331 H CA 1.345 57.303 56.048 -0.150 0.000 1.342 331 H CB 0.022 29.832 29.762 0.080 0.000 1.389 331 H HN 0.417 nan 8.280 nan 0.000 0.511 332 K N 0.659 121.063 120.400 0.006 0.000 2.057 332 K HA -0.087 4.234 4.320 0.000 0.000 0.207 332 K C 2.501 179.048 176.600 -0.089 0.000 1.049 332 K CA 0.863 57.114 56.287 -0.059 0.000 0.931 332 K CB -0.060 32.438 32.500 -0.004 0.000 0.714 332 K HN 0.214 nan 8.250 nan 0.000 0.440 333 A N 1.551 124.328 122.820 -0.072 0.000 1.902 333 A HA -0.164 4.156 4.320 0.000 0.000 0.217 333 A C 2.115 179.644 177.584 -0.091 0.000 1.181 333 A CA 1.158 53.151 52.037 -0.073 0.000 0.623 333 A CB -0.527 18.435 19.000 -0.063 0.000 0.818 333 A HN 0.238 nan 8.150 nan 0.000 0.443 334 L N -0.191 120.960 121.223 -0.121 0.000 2.012 334 L HA -0.138 4.203 4.340 0.000 0.000 0.210 334 L C 2.298 179.074 176.870 -0.156 0.000 1.073 334 L CA 1.791 56.534 54.840 -0.161 0.000 0.748 334 L CB -0.443 41.441 42.059 -0.292 0.000 0.891 334 L HN 0.415 nan 8.230 nan 0.000 0.431 335 L N -0.585 120.542 121.223 -0.161 0.000 2.056 335 L HA -0.162 4.178 4.340 0.000 0.000 0.207 335 L C 2.262 179.035 176.870 -0.161 0.000 1.078 335 L CA 1.104 55.846 54.840 -0.165 0.000 0.749 335 L CB -0.761 41.165 42.059 -0.222 0.000 0.901 335 L HN 0.371 nan 8.230 nan 0.000 0.433 336 N N 0.090 118.705 118.700 -0.142 0.000 2.270 336 N HA -0.119 4.621 4.740 0.000 0.000 0.181 336 N C 1.352 176.840 175.510 -0.036 0.000 1.016 336 N CA 0.860 53.849 53.050 -0.103 0.000 0.870 336 N CB -0.406 38.026 38.487 -0.091 0.000 0.979 336 N HN 0.324 nan 8.380 nan 0.000 0.431 337 N N 1.151 119.828 118.700 -0.037 0.000 2.571 337 N HA -0.014 4.727 4.740 0.000 0.000 0.189 337 N C 0.326 175.845 175.510 0.014 0.000 1.154 337 N CA 0.276 53.319 53.050 -0.011 0.000 0.907 337 N CB 0.194 38.666 38.487 -0.025 0.000 0.977 337 N HN 0.327 nan 8.380 nan 0.000 0.449 338 R N 0.043 120.572 120.500 0.049 0.000 2.707 338 R HA 0.238 4.579 4.340 0.000 0.000 0.270 338 R C 0.007 176.430 176.300 0.204 0.000 1.083 338 R CA 0.318 56.490 56.100 0.120 0.000 1.182 338 R CB 0.406 30.850 30.300 0.240 0.000 1.084 338 R HN -0.109 nan 8.270 nan 0.000 0.528 339 T N 0.981 115.615 114.554 0.134 0.000 2.807 339 T HA 0.127 4.477 4.350 0.000 0.000 0.279 339 T C -0.476 174.062 174.700 -0.270 0.000 0.993 339 T CA -0.697 61.437 62.100 0.058 0.000 0.970 339 T CB 1.551 70.518 68.868 0.164 0.000 0.950 339 T HN 0.443 nan 8.240 nan 0.000 0.441 340 E N 2.305 122.203 120.200 -0.504 0.000 2.354 340 E HA 0.423 4.773 4.350 0.000 0.000 0.269 340 E C -0.451 175.953 176.600 -0.327 0.000 1.036 340 E CA -0.618 55.282 56.400 -0.834 0.000 0.876 340 E CB 0.708 30.117 29.700 -0.483 0.000 1.009 340 E HN 0.495 nan 8.360 nan 0.000 0.416 341 V N 1.125 120.878 119.914 -0.268 0.000 2.769 341 V HA 0.557 4.677 4.120 0.000 0.000 0.312 341 V C 0.039 176.115 176.094 -0.030 0.000 1.061 341 V CA -0.734 61.509 62.300 -0.094 0.000 0.931 341 V CB 1.396 33.201 31.823 -0.030 0.000 1.010 341 V HN 0.764 nan 8.190 nan 0.000 0.433 342 S N 2.277 117.983 115.700 0.010 0.000 2.608 342 S HA 0.292 4.762 4.470 0.000 0.000 0.261 342 S C 1.073 175.736 174.600 0.105 0.000 1.314 342 S CA 0.167 58.389 58.200 0.036 0.000 0.992 342 S CB 1.293 64.507 63.200 0.023 0.000 0.935 342 S HN 1.021 nan 8.310 nan 0.000 0.564 343 V N 1.264 121.246 119.914 0.114 0.000 2.343 343 V HA -0.153 3.967 4.120 0.000 0.000 0.247 343 V C 2.231 178.446 176.094 0.201 0.000 1.051 343 V CA 2.251 64.681 62.300 0.216 0.000 1.036 343 V CB -1.080 30.837 31.823 0.157 0.000 0.654 343 V HN 0.837 nan 8.190 nan 0.000 0.451 344 D N 0.510 120.964 120.400 0.090 0.000 2.123 344 D HA -0.140 4.500 4.640 0.000 0.000 0.196 344 D C 2.228 178.537 176.300 0.014 0.000 0.992 344 D CA 1.722 55.740 54.000 0.031 0.000 0.833 344 D CB -0.371 40.431 40.800 0.003 0.000 0.954 344 D HN 0.448 nan 8.370 nan 0.000 0.455 345 A N 0.240 123.081 122.820 0.035 0.000 1.898 345 A HA -0.208 4.113 4.320 0.000 0.000 0.216 345 A C 2.198 179.872 177.584 0.151 0.000 1.181 345 A CA 1.448 53.483 52.037 -0.004 0.000 0.620 345 A CB -1.072 17.934 19.000 0.011 0.000 0.819 345 A HN 0.391 nan 8.150 nan 0.000 0.442 346 Y N 1.163 121.552 120.300 0.149 0.000 2.165 346 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 346 Y C 2.038 178.072 175.900 0.224 0.000 1.155 346 Y CA 2.106 60.344 58.100 0.231 0.000 1.164 346 Y CB -0.524 38.007 38.460 0.117 0.000 0.978 346 Y HN 0.474 nan 8.280 nan 0.000 0.513 347 E N -0.490 119.515 120.200 -0.326 0.000 2.110 347 E HA -0.163 4.187 4.350 0.000 0.000 0.193 347 E C 2.066 178.596 176.600 -0.117 0.000 0.988 347 E CA 1.727 57.888 56.400 -0.399 0.000 0.804 347 E CB -0.255 29.307 29.700 -0.229 0.000 0.745 347 E HN 0.500 nan 8.360 nan 0.000 0.458 348 T N 0.803 115.308 114.554 -0.082 0.000 2.777 348 T HA -0.109 4.241 4.350 0.000 0.000 0.266 348 T C 1.491 176.166 174.700 -0.042 0.000 1.040 348 T CA 0.889 62.931 62.100 -0.096 0.000 1.141 348 T CB -0.283 68.465 68.868 -0.200 0.000 0.868 348 T HN 0.058 nan 8.240 nan 0.000 0.444 349 F N 0.583 120.539 119.950 0.010 0.000 2.102 349 F HA 0.049 4.576 4.527 0.000 0.000 0.298 349 F C 1.959 177.820 175.800 0.101 0.000 1.105 349 F CA 0.550 58.587 58.000 0.062 0.000 1.239 349 F CB -0.812 38.241 39.000 0.089 0.000 0.991 349 F HN 0.102 nan 8.300 nan 0.000 0.474 350 F N 1.105 121.119 119.950 0.105 0.000 2.095 350 F HA -0.255 4.272 4.527 0.000 0.000 0.298 350 F C 2.257 178.117 175.800 0.101 0.000 1.104 350 F CA 1.855 59.873 58.000 0.029 0.000 1.232 350 F CB -0.367 38.492 39.000 -0.235 0.000 0.987 350 F HN -0.155 nan 8.300 nan 0.000 0.475 351 K N -0.361 120.178 120.400 0.231 0.000 2.097 351 K HA -0.122 4.198 4.320 0.000 0.000 0.205 351 K C 2.144 178.789 176.600 0.075 0.000 1.050 351 K CA 1.275 57.653 56.287 0.151 0.000 0.938 351 K CB -0.206 32.356 32.500 0.103 0.000 0.718 351 K HN 0.252 nan 8.250 nan 0.000 0.442 352 R N -0.123 120.422 120.500 0.076 0.000 2.092 352 R HA -0.091 4.249 4.340 0.000 0.000 0.231 352 R C 2.135 178.445 176.300 0.016 0.000 1.119 352 R CA 1.227 57.347 56.100 0.034 0.000 0.970 352 R CB -0.296 30.033 30.300 0.048 0.000 0.864 352 R HN 0.144 nan 8.270 nan 0.000 0.440 353 F N 2.196 122.099 119.950 -0.077 0.000 2.171 353 F HA -0.194 4.333 4.527 0.000 0.000 0.300 353 F C 1.712 177.413 175.800 -0.164 0.000 1.090 353 F CA 1.493 59.415 58.000 -0.130 0.000 1.293 353 F CB -0.023 38.883 39.000 -0.156 0.000 1.013 353 F HN -0.031 nan 8.300 nan 0.000 0.486 354 D N 0.020 120.441 120.400 0.035 0.000 2.158 354 D HA -0.190 4.451 4.640 0.000 0.000 0.197 354 D C 1.068 177.313 176.300 -0.092 0.000 0.995 354 D CA 1.645 55.632 54.000 -0.022 0.000 0.846 354 D CB -0.312 40.496 40.800 0.014 0.000 0.941 354 D HN 0.424 nan 8.370 nan 0.000 0.456 355 D N -0.271 120.064 120.400 -0.109 0.000 2.462 355 D HA 0.070 4.710 4.640 0.000 0.000 0.221 355 D C 0.199 176.377 176.300 -0.204 0.000 1.173 355 D CA -0.134 53.790 54.000 -0.126 0.000 0.831 355 D CB 1.559 42.315 40.800 -0.075 0.000 1.001 355 D HN -0.163 nan 8.370 nan 0.000 0.499 356 V N 1.567 121.282 119.914 -0.331 0.000 5.691 356 V HA -0.284 3.837 4.120 0.000 0.000 0.288 356 V C 0.154 175.928 176.094 -0.534 0.000 0.615 356 V CA 0.888 62.870 62.300 -0.530 0.000 0.619 356 V CB -1.999 29.534 31.823 -0.484 0.000 0.296 356 V HN 0.317 nan 8.190 nan 0.000 0.834 357 E N 0.825 120.819 120.200 -0.343 0.000 1.996 357 E HA 0.407 4.758 4.350 0.000 0.000 0.280 357 E C -0.020 176.474 176.600 -0.177 0.000 1.092 357 E CA -0.532 55.754 56.400 -0.190 0.000 0.862 357 E CB 0.440 30.091 29.700 -0.081 0.000 1.066 357 E HN 0.509 nan 8.360 nan 0.000 0.396 358 F N 2.346 122.292 119.950 -0.006 0.000 2.529 358 F HA 0.064 4.591 4.527 0.000 0.000 0.365 358 F C 0.969 176.780 175.800 0.017 0.000 1.102 358 F CA 0.392 58.399 58.000 0.012 0.000 1.271 358 F CB 0.547 39.551 39.000 0.006 0.000 1.120 358 F HN 0.307 nan 8.300 nan 0.000 0.579 359 D N 2.953 123.490 120.400 0.230 0.000 2.351 359 D HA 0.071 4.711 4.640 0.000 0.000 0.235 359 D C 0.387 176.767 176.300 0.133 0.000 1.331 359 D CA -0.166 53.913 54.000 0.133 0.000 0.959 359 D CB 0.479 41.318 40.800 0.066 0.000 1.432 359 D HN 0.657 nan 8.370 nan 0.000 0.544 360 E N 0.889 121.158 120.200 0.116 0.000 2.267 360 E HA -0.204 4.146 4.350 0.000 0.000 0.197 360 E C 0.936 177.579 176.600 0.072 0.000 0.998 360 E CA 0.943 57.394 56.400 0.085 0.000 0.830 360 E CB 0.551 30.287 29.700 0.060 0.000 0.751 360 E HN 0.325 nan 8.360 nan 0.000 0.491 361 E N 0.564 120.803 120.200 0.066 0.000 2.086 361 E HA -0.119 4.231 4.350 0.000 0.000 0.190 361 E C 1.833 178.475 176.600 0.069 0.000 0.975 361 E CA 0.792 57.227 56.400 0.058 0.000 0.813 361 E CB 0.064 29.786 29.700 0.035 0.000 0.768 361 E HN 0.147 nan 8.360 nan 0.000 0.457 362 Q N 0.018 119.851 119.800 0.056 0.000 2.167 362 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 362 Q C 0.656 176.795 176.000 0.232 0.000 0.970 362 Q CA 1.524 57.351 55.803 0.039 0.000 0.855 362 Q CB 0.115 28.796 28.738 -0.096 0.000 0.911 362 Q HN 0.157 nan 8.270 nan 0.000 0.438 363 D N -0.287 120.271 120.400 0.264 0.000 2.355 363 D HA 0.114 4.754 4.640 0.000 0.000 0.218 363 D C 0.109 176.551 176.300 0.237 0.000 1.004 363 D CA 0.829 55.042 54.000 0.355 0.000 0.880 363 D CB 0.211 41.157 40.800 0.242 0.000 0.911 363 D HN 0.331 nan 8.370 nan 0.000 0.528 364 A N 0.400 123.320 122.820 0.168 0.000 2.560 364 A HA -0.220 4.100 4.320 0.000 0.000 0.299 364 A C 1.834 179.421 177.584 0.004 0.000 1.484 364 A CA 0.776 52.876 52.037 0.106 0.000 0.749 364 A CB -2.140 16.955 19.000 0.158 0.000 1.072 364 A HN 0.385 nan 8.150 nan 0.000 0.426 365 V N -2.368 117.499 119.914 -0.078 0.000 2.568 365 V HA -0.286 3.834 4.120 0.000 0.000 0.253 365 V C 2.081 178.082 176.094 -0.155 0.000 1.072 365 V CA 2.605 64.719 62.300 -0.310 0.000 1.084 365 V CB -0.828 30.749 31.823 -0.410 0.000 0.676 365 V HN 0.904 nan 8.190 nan 0.000 0.469 366 H N 1.897 120.901 119.070 -0.110 0.000 2.422 366 H HA -0.142 4.414 4.556 0.000 0.000 0.298 366 H C 2.112 177.393 175.328 -0.079 0.000 1.098 366 H CA 2.383 58.391 56.048 -0.066 0.000 1.315 366 H CB -0.150 29.595 29.762 -0.029 0.000 1.382 366 H HN 0.717 nan 8.280 nan 0.000 0.523 367 E N -0.291 119.963 120.200 0.089 0.000 2.358 367 E HA -0.068 4.282 4.350 0.000 0.000 0.195 367 E C 0.349 176.944 176.600 -0.008 0.000 1.010 367 E CA 0.633 57.046 56.400 0.021 0.000 0.856 367 E CB 0.226 29.915 29.700 -0.019 0.000 0.795 367 E HN 0.434 nan 8.360 nan 0.000 0.504 368 D N 1.213 121.572 120.400 -0.067 0.000 2.538 368 D HA -0.001 4.639 4.640 0.000 0.000 0.234 368 D C 1.386 177.671 176.300 -0.024 0.000 1.191 368 D CA 0.041 54.008 54.000 -0.056 0.000 0.828 368 D CB -0.019 40.673 40.800 -0.180 0.000 0.981 368 D HN 0.294 nan 8.370 nan 0.000 0.490 369 R N 0.034 120.491 120.500 -0.072 0.000 2.120 369 R HA -0.120 4.220 4.340 0.000 0.000 0.234 369 R C 0.817 177.082 176.300 -0.058 0.000 1.123 369 R CA 1.011 57.056 56.100 -0.091 0.000 0.975 369 R CB -0.440 29.705 30.300 -0.258 0.000 0.866 369 R HN 0.210 nan 8.270 nan 0.000 0.446 370 H N 0.906 120.035 119.070 0.097 0.000 2.526 370 H HA 0.291 4.847 4.556 0.000 0.000 0.274 370 H C 0.799 176.119 175.328 -0.013 0.000 0.999 370 H CA 0.342 56.409 56.048 0.032 0.000 1.157 370 H CB -0.008 29.762 29.762 0.013 0.000 1.407 370 H HN 0.396 nan 8.280 nan 0.000 0.568 371 I N -3.970 116.674 120.570 0.123 0.000 3.239 371 I HA 0.423 4.593 4.170 0.000 0.000 0.314 371 I C -0.802 175.353 176.117 0.065 0.000 1.126 371 I CA -1.324 59.998 61.300 0.037 0.000 0.973 371 I CB 1.780 39.823 38.000 0.071 0.000 1.252 371 I HN -0.372 nan 8.210 nan 0.000 0.463 372 F N 2.266 122.279 119.950 0.105 0.000 2.389 372 F HA 0.567 5.094 4.527 0.000 0.000 0.337 372 F C -0.259 175.696 175.800 0.260 0.000 1.112 372 F CA 0.283 58.360 58.000 0.128 0.000 1.192 372 F CB 1.138 40.138 39.000 -0.000 0.000 1.185 372 F HN 0.529 nan 8.300 nan 0.000 0.552 373 Y N 0.978 121.543 120.300 0.441 0.000 2.604 373 Y HA 0.523 5.074 4.550 0.000 0.000 0.331 373 Y C -1.891 174.224 175.900 0.359 0.000 1.158 373 Y CA -2.106 56.195 58.100 0.335 0.000 1.056 373 Y CB 0.298 38.861 38.460 0.171 0.000 1.330 373 Y HN 0.462 nan 8.280 nan 0.000 0.457 374 L N 3.487 125.022 121.223 0.519 0.000 2.456 374 L HA 0.367 4.707 4.340 0.000 0.000 0.277 374 L C 0.895 177.964 176.870 0.332 0.000 1.124 374 L CA 1.212 56.157 54.840 0.175 0.000 0.880 374 L CB 0.581 42.759 42.059 0.199 0.000 1.192 374 L HN 0.895 nan 8.230 nan 0.000 0.463 375 S N 2.857 118.572 115.700 0.025 0.000 2.470 375 S HA 0.244 4.714 4.470 0.000 0.000 0.222 375 S C 0.630 174.963 174.600 -0.444 0.000 1.024 375 S CA 0.225 58.421 58.200 -0.006 0.000 0.931 375 S CB -0.190 62.965 63.200 -0.077 0.000 0.791 375 S HN 0.755 nan 8.310 nan 0.000 0.513 376 N N -0.855 117.519 118.700 -0.544 0.000 3.501 376 N HA 0.376 5.116 4.740 0.000 0.000 0.235 376 N C -2.485 172.834 175.510 -0.318 0.000 1.442 376 N CA -0.618 51.914 53.050 -0.864 0.000 0.872 376 N CB 0.446 38.596 38.487 -0.562 0.000 1.414 376 N HN 0.161 nan 8.380 nan 0.000 0.485 377 I N 0.553 121.027 120.570 -0.160 0.000 2.468 377 I HA 0.524 4.694 4.170 0.000 0.000 0.284 377 I C -0.423 175.679 176.117 -0.025 0.000 1.038 377 I CA -0.563 60.736 61.300 -0.001 0.000 1.083 377 I CB 1.531 39.614 38.000 0.139 0.000 1.223 377 I HN 0.662 nan 8.210 nan 0.000 0.443 378 E N 5.001 125.177 120.200 -0.040 0.000 2.176 378 E HA 0.403 4.753 4.350 0.000 0.000 0.267 378 E C 0.086 176.677 176.600 -0.014 0.000 0.893 378 E CA -0.775 55.606 56.400 -0.032 0.000 0.761 378 E CB 1.113 30.785 29.700 -0.047 0.000 1.133 378 E HN 0.683 nan 8.360 nan 0.000 0.409 379 N N 3.124 121.820 118.700 -0.007 0.000 2.725 379 N HA -0.234 4.506 4.740 0.000 0.000 0.251 379 N C -0.188 175.324 175.510 0.003 0.000 1.031 379 N CA 1.052 54.101 53.050 -0.002 0.000 0.720 379 N CB -1.056 37.429 38.487 -0.004 0.000 0.930 379 N HN 0.837 nan 8.380 nan 0.000 0.543 380 N N -3.128 115.577 118.700 0.007 0.000 2.753 380 N HA -0.193 4.547 4.740 0.000 0.000 0.251 380 N C -0.689 174.830 175.510 0.015 0.000 1.097 380 N CA 1.163 54.220 53.050 0.012 0.000 0.786 380 N CB -1.066 37.427 38.487 0.010 0.000 1.137 380 N HN 0.261 nan 8.380 nan 0.000 0.566 381 V N 1.479 121.399 119.914 0.010 0.000 2.409 381 V HA 0.286 4.406 4.120 0.000 0.000 0.291 381 V C 0.769 176.861 176.094 -0.003 0.000 1.020 381 V CA -0.681 61.627 62.300 0.014 0.000 0.848 381 V CB 1.962 33.791 31.823 0.011 0.000 0.990 381 V HN 0.041 nan 8.190 nan 0.000 0.430 382 R N 2.236 122.740 120.500 0.008 0.000 2.442 382 R HA 0.407 4.747 4.340 0.000 0.000 0.291 382 R C -0.275 175.921 176.300 -0.173 0.000 1.069 382 R CA -0.239 55.805 56.100 -0.093 0.000 1.022 382 R CB 0.952 31.215 30.300 -0.062 0.000 0.976 382 R HN 0.654 nan 8.270 nan 0.000 0.443 383 E N 2.125 122.132 120.200 -0.321 0.000 2.195 383 E HA 0.344 4.695 4.350 0.000 0.000 0.271 383 E C -1.344 174.968 176.600 -0.481 0.000 0.923 383 E CA -0.656 55.598 56.400 -0.243 0.000 0.790 383 E CB 1.697 31.306 29.700 -0.152 0.000 1.155 383 E HN 0.380 nan 8.360 nan 0.000 0.402 384 Y N 0.236 120.533 120.300 -0.006 0.000 2.446 384 Y HA 0.345 4.895 4.550 0.000 0.000 0.345 384 Y C 0.525 176.375 175.900 -0.083 0.000 0.984 384 Y CA -1.052 57.046 58.100 -0.003 0.000 1.058 384 Y CB 1.427 39.927 38.460 0.067 0.000 1.220 384 Y HN 0.623 nan 8.280 nan 0.000 0.455 385 H N 4.079 122.997 119.070 -0.253 0.000 2.610 385 H HA 0.460 5.016 4.556 0.000 0.000 0.336 385 H C -0.806 174.374 175.328 -0.246 0.000 1.087 385 H CA -0.304 55.466 56.048 -0.464 0.000 1.405 385 H CB 0.780 29.761 29.762 -1.302 0.000 1.460 385 H HN 0.784 nan 8.280 nan 0.000 0.538 386 R N 4.470 124.531 120.500 -0.732 0.000 2.668 386 R HA 0.307 4.647 4.340 0.000 0.000 0.279 386 R C -2.499 173.307 176.300 -0.824 0.000 0.976 386 R CA -1.993 53.724 56.100 -0.638 0.000 0.978 386 R CB 1.041 31.153 30.300 -0.314 0.000 1.133 386 R HN 0.542 nan 8.270 nan 0.000 0.484 387 P HA -0.094 nan 4.420 nan 0.000 0.263 387 P C 0.691 177.850 177.300 -0.236 0.000 1.175 387 P CA 0.745 63.629 63.100 -0.361 0.000 0.761 387 P CB 0.557 32.023 31.700 -0.389 0.000 0.794 388 E N 3.168 123.320 120.200 -0.081 0.000 2.147 388 E HA -0.263 4.087 4.350 0.000 0.000 0.199 388 E C 2.112 178.689 176.600 -0.038 0.000 1.005 388 E CA 2.471 58.837 56.400 -0.057 0.000 0.810 388 E CB -1.794 27.899 29.700 -0.011 0.000 0.736 388 E HN 0.467 nan 8.360 nan 0.000 0.460 389 L N 0.832 122.057 121.223 0.004 0.000 2.549 389 L HA 0.191 4.531 4.340 0.000 0.000 0.230 389 L C 1.825 178.666 176.870 -0.048 0.000 1.162 389 L CA 1.832 56.667 54.840 -0.010 0.000 0.834 389 L CB -1.184 40.872 42.059 -0.004 0.000 0.947 389 L HN 0.431 nan 8.230 nan 0.000 0.452 390 E N 0.000 120.147 120.200 -0.088 0.000 2.725 390 E HA 0.000 4.350 4.350 0.000 0.000 0.291 390 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 390 E CB 0.000 29.624 29.700 -0.127 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440