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 1xpk_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAX 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 REYHRPE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.680 174.700 -0.034 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 I N 0.348 120.865 120.570 -0.088 0.000 2.656 3 I HA 0.747 5.006 4.170 0.147 0.000 0.292 3 I C 0.480 176.546 176.117 -0.085 0.000 1.144 3 I CA -0.545 60.653 61.300 -0.171 0.000 1.038 3 I CB 2.002 39.824 38.000 -0.298 0.000 1.244 3 I HN 1.301 nan 8.210 nan 0.000 0.420 4 G N 5.077 113.838 108.800 -0.065 0.000 2.435 4 G HA2 0.448 4.496 3.960 0.147 0.000 0.296 4 G HA3 0.448 4.496 3.960 0.147 0.000 0.296 4 G C -1.374 173.516 174.900 -0.017 0.000 1.240 4 G CA -0.779 44.303 45.100 -0.030 0.000 0.872 4 G HN 0.402 nan 8.290 nan 0.000 0.480 5 I N 1.521 122.095 120.570 0.007 0.000 2.421 5 I HA 0.174 4.432 4.170 0.147 0.000 0.291 5 I C 0.764 176.894 176.117 0.022 0.000 1.089 5 I CA 0.093 61.405 61.300 0.020 0.000 1.354 5 I CB 1.406 39.438 38.000 0.052 0.000 1.413 5 I HN 0.621 nan 8.210 nan 0.000 0.513 6 D N 5.263 125.673 120.400 0.015 0.000 2.262 6 D HA 0.049 4.777 4.640 0.147 0.000 0.212 6 D C 0.179 176.496 176.300 0.028 0.000 0.964 6 D CA 1.262 55.263 54.000 0.002 0.000 0.875 6 D CB 0.586 41.386 40.800 0.000 0.000 0.996 6 D HN 0.185 nan 8.370 nan 0.000 0.497 7 K N 0.190 120.624 120.400 0.057 0.000 2.498 7 K HA 0.473 4.881 4.320 0.147 0.000 0.254 7 K C -1.219 175.446 176.600 0.108 0.000 0.933 7 K CA -0.715 55.630 56.287 0.096 0.000 0.806 7 K CB 2.689 35.241 32.500 0.087 0.000 1.301 7 K HN 0.100 nan 8.250 nan 0.000 0.432 8 I N 1.401 122.065 120.570 0.156 0.000 2.692 8 I HA 0.426 4.684 4.170 0.147 0.000 0.293 8 I C -1.756 174.511 176.117 0.249 0.000 1.200 8 I CA -0.393 61.012 61.300 0.175 0.000 1.036 8 I CB 2.216 40.324 38.000 0.179 0.000 1.258 8 I HN 0.707 nan 8.210 nan 0.000 0.421 9 N N 5.045 123.894 118.700 0.249 0.000 2.823 9 N HA 0.669 5.497 4.740 0.147 0.000 0.251 9 N C -1.803 173.900 175.510 0.322 0.000 1.392 9 N CA -0.434 52.812 53.050 0.327 0.000 0.864 9 N CB 1.816 40.460 38.487 0.262 0.000 1.481 9 N HN 0.478 nan 8.380 nan 0.000 0.508 10 F N -0.416 119.604 119.950 0.116 0.000 2.664 10 F HA 0.771 5.385 4.527 0.144 0.000 0.317 10 F C -1.870 174.044 175.800 0.190 0.000 1.108 10 F CA -0.936 57.126 58.000 0.103 0.000 0.957 10 F CB 1.182 40.192 39.000 0.015 0.000 1.365 10 F HN 0.452 nan 8.300 nan 0.000 0.475 11 Y N 1.926 122.292 120.300 0.110 0.000 2.504 11 Y HA 0.699 5.336 4.550 0.145 0.000 0.344 11 Y C -1.772 174.226 175.900 0.163 0.000 1.023 11 Y CA -1.129 56.962 58.100 -0.014 0.000 1.020 11 Y CB 2.044 40.523 38.460 0.032 0.000 1.282 11 Y HN 0.881 nan 8.280 nan 0.000 0.454 12 V N 2.941 122.439 119.914 -0.694 0.000 3.007 12 V HA 0.788 4.996 4.120 0.147 0.000 0.311 12 V C -2.875 172.722 176.094 -0.829 0.000 1.120 12 V CA -2.551 59.490 62.300 -0.431 0.000 0.980 12 V CB 1.771 33.541 31.823 -0.090 0.000 1.033 12 V HN 0.697 nan 8.190 nan 0.000 0.429 13 P HA 0.168 nan 4.420 nan 0.000 0.270 13 P C 0.228 177.368 177.300 -0.266 0.000 1.223 13 P CA -0.276 62.675 63.100 -0.248 0.000 0.785 13 P CB 0.689 32.356 31.700 -0.056 0.000 0.923 14 K N 0.095 120.307 120.400 -0.313 0.000 2.555 14 K HA -0.041 4.367 4.320 0.147 0.000 0.193 14 K C -0.224 176.155 176.600 -0.367 0.000 1.032 14 K CA 0.764 56.827 56.287 -0.373 0.000 1.004 14 K CB -0.432 31.781 32.500 -0.478 0.000 0.804 14 K HN 0.330 nan 8.250 nan 0.000 0.496 15 Y N 0.631 120.899 120.300 -0.053 0.000 2.528 15 Y HA 0.418 5.056 4.550 0.146 0.000 0.335 15 Y C -0.378 175.546 175.900 0.039 0.000 1.093 15 Y CA -1.650 56.409 58.100 -0.068 0.000 1.134 15 Y CB 1.318 39.618 38.460 -0.266 0.000 1.253 15 Y HN 0.116 nan 8.280 nan 0.000 0.478 16 Y N -1.261 119.112 120.300 0.122 0.000 2.592 16 Y HA 0.679 5.317 4.550 0.146 0.000 0.334 16 Y C -2.315 173.599 175.900 0.022 0.000 1.136 16 Y CA -1.517 56.603 58.100 0.034 0.000 1.042 16 Y CB 0.794 39.265 38.460 0.018 0.000 1.325 16 Y HN 0.518 nan 8.280 nan 0.000 0.457 17 V N 3.256 123.164 119.914 -0.009 0.000 2.495 17 V HA 0.364 4.572 4.120 0.147 0.000 0.298 17 V C -0.642 175.485 176.094 0.056 0.000 1.031 17 V CA -0.514 61.715 62.300 -0.120 0.000 0.871 17 V CB 1.448 33.107 31.823 -0.273 0.000 0.988 17 V HN 0.990 nan 8.190 nan 0.000 0.432 18 D N 6.029 126.469 120.400 0.066 0.000 2.425 18 D HA 0.047 4.776 4.640 0.147 0.000 0.247 18 D C 0.996 177.334 176.300 0.064 0.000 1.147 18 D CA -0.394 53.694 54.000 0.147 0.000 0.879 18 D CB 1.428 42.308 40.800 0.134 0.000 1.179 18 D HN 0.527 nan 8.370 nan 0.000 0.456 19 M N 3.460 123.104 119.600 0.073 0.000 2.229 19 M HA -0.097 4.471 4.480 0.147 0.000 0.264 19 M C 2.072 178.465 176.300 0.156 0.000 1.063 19 M CA 0.778 56.127 55.300 0.081 0.000 1.114 19 M CB -1.350 31.289 32.600 0.066 0.000 1.387 19 M HN 0.575 nan 8.290 nan 0.000 0.420 20 A N 0.437 123.318 122.820 0.102 0.000 1.933 20 A HA -0.161 4.247 4.320 0.147 0.000 0.218 20 A C 2.272 179.889 177.584 0.055 0.000 1.175 20 A CA 1.367 53.444 52.037 0.067 0.000 0.628 20 A CB -0.333 18.695 19.000 0.045 0.000 0.814 20 A HN 0.297 nan 8.150 nan 0.000 0.444 21 K N -0.550 119.883 120.400 0.055 0.000 2.001 21 K HA -0.103 4.305 4.320 0.147 0.000 0.208 21 K C 1.924 178.556 176.600 0.053 0.000 1.048 21 K CA 1.280 57.590 56.287 0.039 0.000 0.932 21 K CB -1.096 31.419 32.500 0.026 0.000 0.715 21 K HN 0.436 nan 8.250 nan 0.000 0.437 22 L N 1.496 122.757 121.223 0.063 0.000 2.081 22 L HA -0.188 4.240 4.340 0.147 0.000 0.212 22 L C 2.212 179.197 176.870 0.192 0.000 1.080 22 L CA 2.086 56.980 54.840 0.090 0.000 0.754 22 L CB -0.848 41.219 42.059 0.014 0.000 0.893 22 L HN 0.201 nan 8.230 nan 0.000 0.433 23 A N -0.725 122.227 122.820 0.222 0.000 1.865 23 A HA -0.246 4.162 4.320 0.147 0.000 0.217 23 A C 2.140 179.699 177.584 -0.043 0.000 1.191 23 A CA 1.896 53.937 52.037 0.007 0.000 0.623 23 A CB -0.711 18.170 19.000 -0.200 0.000 0.826 23 A HN 0.627 nan 8.150 nan 0.000 0.444 24 E N -0.272 119.918 120.200 -0.017 0.000 2.038 24 E HA -0.169 4.269 4.350 0.147 0.000 0.195 24 E C 2.376 178.973 176.600 -0.005 0.000 1.000 24 E CA 1.083 57.470 56.400 -0.022 0.000 0.803 24 E CB -0.377 29.318 29.700 -0.009 0.000 0.750 24 E HN 0.605 nan 8.360 nan 0.000 0.448 25 A N 1.634 124.466 122.820 0.021 0.000 1.917 25 A HA -0.186 4.223 4.320 0.147 0.000 0.219 25 A C 1.973 179.572 177.584 0.025 0.000 1.182 25 A CA 1.309 53.363 52.037 0.027 0.000 0.633 25 A CB -0.342 18.687 19.000 0.049 0.000 0.819 25 A HN 0.027 nan 8.150 nan 0.000 0.448 26 R N -0.964 119.561 120.500 0.041 0.000 2.319 26 R HA 0.202 4.630 4.340 0.147 0.000 0.204 26 R C 1.014 177.310 176.300 -0.007 0.000 0.954 26 R CA 1.002 57.124 56.100 0.037 0.000 1.066 26 R CB -1.423 28.941 30.300 0.106 0.000 0.991 26 R HN 0.957 nan 8.270 nan 0.000 0.486 27 Q N -0.442 119.342 119.800 -0.026 0.000 2.452 27 Q HA -0.137 4.291 4.340 0.147 0.000 0.318 27 Q C -0.039 175.910 176.000 -0.085 0.000 1.386 27 Q CA 1.143 56.917 55.803 -0.048 0.000 0.872 27 Q CB -3.042 25.676 28.738 -0.033 0.000 1.151 27 Q HN 0.388 nan 8.270 nan 0.000 0.417 28 V N -3.001 116.827 119.914 -0.143 0.000 3.040 28 V HA 0.884 5.092 4.120 0.147 0.000 0.312 28 V C -0.215 175.714 176.094 -0.275 0.000 1.115 28 V CA -0.777 61.384 62.300 -0.231 0.000 0.998 28 V CB 2.618 34.224 31.823 -0.362 0.000 1.042 28 V HN 0.644 nan 8.190 nan 0.000 0.433 29 D N 3.127 123.368 120.400 -0.265 0.000 2.382 29 D HA 0.342 5.070 4.640 0.147 0.000 0.259 29 D C -1.542 174.571 176.300 -0.311 0.000 1.224 29 D CA -1.568 52.298 54.000 -0.225 0.000 0.894 29 D CB 1.652 42.353 40.800 -0.165 0.000 1.127 29 D HN 0.397 nan 8.370 nan 0.000 0.487 30 P HA -0.208 nan 4.420 nan 0.000 0.218 30 P C 0.810 178.015 177.300 -0.158 0.000 1.154 30 P CA 1.081 64.067 63.100 -0.190 0.000 0.872 30 P CB 0.161 31.811 31.700 -0.082 0.000 0.790 31 N N -0.615 118.009 118.700 -0.127 0.000 2.289 31 N HA -0.165 4.663 4.740 0.147 0.000 0.184 31 N C 1.580 177.035 175.510 -0.092 0.000 1.016 31 N CA 0.939 53.940 53.050 -0.082 0.000 0.872 31 N CB -0.487 37.960 38.487 -0.067 0.000 0.973 31 N HN 0.318 nan 8.380 nan 0.000 0.433 32 K N -0.087 120.198 120.400 -0.191 0.000 2.103 32 K HA -0.105 4.303 4.320 0.147 0.000 0.207 32 K C 1.118 177.718 176.600 0.001 0.000 1.048 32 K CA 1.127 57.306 56.287 -0.180 0.000 0.930 32 K CB 0.013 32.296 32.500 -0.363 0.000 0.716 32 K HN -0.022 nan 8.250 nan 0.000 0.444 33 F N 0.695 120.592 119.950 -0.088 0.000 2.274 33 F HA 0.086 4.703 4.527 0.149 0.000 0.288 33 F C 2.007 177.754 175.800 -0.088 0.000 1.069 33 F CA 0.285 58.223 58.000 -0.104 0.000 1.343 33 F CB -0.851 38.087 39.000 -0.103 0.000 1.089 33 F HN -0.097 nan 8.300 nan 0.000 0.517 34 L N -0.441 120.854 121.223 0.119 0.000 2.042 34 L HA -0.210 4.218 4.340 0.147 0.000 0.210 34 L C 2.084 178.960 176.870 0.010 0.000 1.076 34 L CA 1.106 55.968 54.840 0.038 0.000 0.749 34 L CB -0.389 41.681 42.059 0.017 0.000 0.893 34 L HN 0.105 nan 8.230 nan 0.000 0.432 35 I N -1.350 119.226 120.570 0.010 0.000 3.366 35 I HA 0.091 4.349 4.170 0.147 0.000 0.267 35 I C 2.600 178.724 176.117 0.012 0.000 1.149 35 I CA 1.104 62.405 61.300 0.001 0.000 1.436 35 I CB -1.830 36.164 38.000 -0.011 0.000 1.379 35 I HN 0.088 nan 8.210 nan 0.000 0.460 36 G N 3.151 111.957 108.800 0.011 0.000 2.553 36 G HA2 -0.258 3.790 3.960 0.147 0.000 0.218 36 G HA3 -0.258 3.790 3.960 0.147 0.000 0.218 36 G C 1.547 176.469 174.900 0.037 0.000 1.195 36 G CA 1.628 46.736 45.100 0.013 0.000 0.779 36 G HN 0.544 nan 8.290 nan 0.000 0.577 37 I N -3.241 117.352 120.570 0.037 0.000 3.941 37 I HA 0.490 4.748 4.170 0.147 0.000 0.321 37 I C 1.438 177.638 176.117 0.139 0.000 1.284 37 I CA 0.589 61.914 61.300 0.041 0.000 1.226 37 I CB 0.218 38.062 38.000 -0.260 0.000 1.045 37 I HN 0.355 nan 8.210 nan 0.000 0.420 38 G N 2.187 111.020 108.800 0.055 0.000 2.248 38 G HA2 -0.176 3.872 3.960 0.147 0.000 0.263 38 G HA3 -0.176 3.872 3.960 0.147 0.000 0.263 38 G C -0.376 174.492 174.900 -0.054 0.000 1.082 38 G CA -0.156 44.948 45.100 0.006 0.000 0.863 38 G HN 0.492 nan 8.290 nan 0.000 0.495 39 Q N -0.798 118.965 119.800 -0.062 0.000 2.340 39 Q HA 0.636 5.064 4.340 0.147 0.000 0.268 39 Q C 0.710 176.638 176.000 -0.120 0.000 1.031 39 Q CA -0.217 55.509 55.803 -0.129 0.000 0.804 39 Q CB 1.872 30.528 28.738 -0.136 0.000 1.286 39 Q HN 0.201 nan 8.270 nan 0.000 0.448 40 T N 0.313 114.744 114.554 -0.206 0.000 3.056 40 T HA 0.156 4.594 4.350 0.147 0.000 0.241 40 T C -0.232 174.460 174.700 -0.013 0.000 1.006 40 T CA 0.436 62.466 62.100 -0.117 0.000 1.115 40 T CB 0.598 69.347 68.868 -0.198 0.000 0.939 40 T HN 0.383 nan 8.240 nan 0.000 0.462 41 E N 0.822 121.005 120.200 -0.029 0.000 2.272 41 E HA 0.479 4.917 4.350 0.147 0.000 0.269 41 E C -1.289 175.324 176.600 0.022 0.000 0.877 41 E CA -0.388 56.056 56.400 0.073 0.000 0.755 41 E CB 2.647 32.369 29.700 0.036 0.000 1.192 41 E HN 0.152 nan 8.360 nan 0.000 0.422 42 M N 2.431 122.056 119.600 0.042 0.000 2.205 42 M HA 0.543 5.112 4.480 0.147 0.000 0.344 42 M C -0.774 175.550 176.300 0.041 0.000 1.085 42 M CA -0.482 54.800 55.300 -0.029 0.000 1.001 42 M CB 1.074 33.579 32.600 -0.157 0.000 1.626 42 M HN 0.687 nan 8.290 nan 0.000 0.442 43 A N 4.588 127.425 122.820 0.028 0.000 2.477 43 A HA 0.493 4.901 4.320 0.147 0.000 0.246 43 A C -0.688 176.919 177.584 0.039 0.000 1.078 43 A CA -0.353 51.714 52.037 0.050 0.000 0.770 43 A CB 0.085 19.090 19.000 0.009 0.000 1.011 43 A HN 0.704 nan 8.150 nan 0.000 0.494 44 V N 2.868 122.817 119.914 0.057 0.000 2.409 44 V HA 0.266 4.474 4.120 0.147 0.000 0.291 44 V C 0.276 176.343 176.094 -0.045 0.000 1.020 44 V CA -0.501 61.830 62.300 0.052 0.000 0.848 44 V CB 1.699 33.565 31.823 0.072 0.000 0.990 44 V HN 0.873 nan 8.190 nan 0.000 0.430 45 S N 7.864 123.503 115.700 -0.101 0.000 2.430 45 S HA 0.301 4.859 4.470 0.147 0.000 0.282 45 S C -2.117 172.459 174.600 -0.040 0.000 1.186 45 S CA -0.607 57.502 58.200 -0.153 0.000 1.060 45 S CB 0.570 63.447 63.200 -0.538 0.000 0.966 45 S HN 0.647 nan 8.310 nan 0.000 0.501 46 P HA 0.200 nan 4.420 nan 0.000 0.282 46 P C 0.852 178.351 177.300 0.332 0.000 1.249 46 P CA -0.519 62.677 63.100 0.161 0.000 0.806 46 P CB 1.060 32.886 31.700 0.210 0.000 0.984 47 V N 1.906 122.011 119.914 0.318 0.000 2.453 47 V HA -0.242 3.967 4.120 0.147 0.000 0.252 47 V C 2.153 178.283 176.094 0.060 0.000 1.068 47 V CA 2.330 64.693 62.300 0.104 0.000 1.070 47 V CB -1.464 30.264 31.823 -0.158 0.000 0.664 47 V HN 0.719 nan 8.190 nan 0.000 0.461 48 N N 0.239 119.036 118.700 0.161 0.000 2.567 48 N HA -0.103 4.725 4.740 0.147 0.000 0.195 48 N C 0.324 176.020 175.510 0.310 0.000 1.242 48 N CA 0.496 53.691 53.050 0.243 0.000 0.884 48 N CB -0.076 38.508 38.487 0.162 0.000 1.007 48 N HN 0.424 nan 8.380 nan 0.000 0.450 49 Q N 1.518 121.499 119.800 0.300 0.000 2.397 49 Q HA 0.201 4.629 4.340 0.147 0.000 0.260 49 Q C -1.106 175.118 176.000 0.374 0.000 1.002 49 Q CA -0.480 55.531 55.803 0.347 0.000 0.716 49 Q CB 1.661 30.601 28.738 0.337 0.000 1.258 49 Q HN 0.469 nan 8.270 nan 0.000 0.477 50 D N -0.012 120.586 120.400 0.330 0.000 2.494 50 D HA 0.212 4.940 4.640 0.147 0.000 0.259 50 D C 1.437 177.902 176.300 0.276 0.000 1.109 50 D CA -0.803 53.377 54.000 0.299 0.000 1.040 50 D CB 0.809 41.737 40.800 0.214 0.000 1.175 50 D HN 0.447 nan 8.370 nan 0.000 0.584 51 I N -1.797 118.913 120.570 0.232 0.000 2.530 51 I HA -0.197 4.061 4.170 0.147 0.000 0.257 51 I C 1.360 177.544 176.117 0.111 0.000 1.179 51 I CA 0.783 62.187 61.300 0.174 0.000 1.440 51 I CB -0.319 37.770 38.000 0.147 0.000 1.087 51 I HN 0.113 nan 8.210 nan 0.000 0.440 52 V N 1.914 121.893 119.914 0.108 0.000 2.302 52 V HA -0.212 3.997 4.120 0.147 0.000 0.243 52 V C 2.996 179.027 176.094 -0.105 0.000 1.036 52 V CA 2.137 64.409 62.300 -0.045 0.000 1.020 52 V CB -0.625 31.116 31.823 -0.136 0.000 0.657 52 V HN 0.728 nan 8.190 nan 0.000 0.453 53 S N -0.108 115.640 115.700 0.080 0.000 2.382 53 S HA -0.219 4.339 4.470 0.147 0.000 0.228 53 S C 2.000 176.623 174.600 0.039 0.000 1.027 53 S CA 1.721 59.990 58.200 0.114 0.000 0.991 53 S CB -0.511 62.915 63.200 0.377 0.000 0.823 53 S HN 0.483 nan 8.310 nan 0.000 0.469 54 M N 1.415 121.082 119.600 0.110 0.000 2.132 54 M HA 0.026 4.594 4.480 0.147 0.000 0.263 54 M C 2.623 178.963 176.300 0.067 0.000 1.065 54 M CA 1.513 56.900 55.300 0.146 0.000 1.122 54 M CB -1.203 31.575 32.600 0.297 0.000 1.365 54 M HN 0.583 nan 8.290 nan 0.000 0.411 55 G N 0.270 109.087 108.800 0.028 0.000 2.433 55 G HA2 -0.157 3.891 3.960 0.147 0.000 0.216 55 G HA3 -0.157 3.891 3.960 0.147 0.000 0.216 55 G C 1.643 176.491 174.900 -0.086 0.000 1.186 55 G CA 1.083 46.173 45.100 -0.016 0.000 0.779 55 G HN 0.527 nan 8.290 nan 0.000 0.543 56 A N 1.191 123.889 122.820 -0.203 0.000 1.908 56 A HA -0.127 4.281 4.320 0.147 0.000 0.218 56 A C 2.288 179.817 177.584 -0.092 0.000 1.181 56 A CA 1.982 53.819 52.037 -0.334 0.000 0.627 56 A CB -0.493 17.973 19.000 -0.891 0.000 0.818 56 A HN 0.357 nan 8.150 nan 0.000 0.445 57 N N 0.316 118.981 118.700 -0.059 0.000 2.166 57 N HA -0.089 4.739 4.740 0.147 0.000 0.186 57 N C 1.835 177.323 175.510 -0.037 0.000 1.019 57 N CA 1.479 54.466 53.050 -0.105 0.000 0.856 57 N CB -0.515 37.543 38.487 -0.714 0.000 0.993 57 N HN 0.487 nan 8.380 nan 0.000 0.426 58 A N 0.580 123.417 122.820 0.027 0.000 1.930 58 A HA 0.127 4.535 4.320 0.147 0.000 0.217 58 A C 2.260 179.894 177.584 0.083 0.000 1.175 58 A CA 1.681 53.790 52.037 0.120 0.000 0.627 58 A CB -0.451 18.651 19.000 0.170 0.000 0.815 58 A HN 0.311 nan 8.150 nan 0.000 0.443 59 A N 0.784 123.628 122.820 0.040 0.000 1.975 59 A HA -0.005 4.403 4.320 0.147 0.000 0.215 59 A C 2.034 179.644 177.584 0.043 0.000 1.170 59 A CA 1.372 53.425 52.037 0.027 0.000 0.656 59 A CB -0.407 18.580 19.000 -0.022 0.000 0.821 59 A HN 0.663 nan 8.150 nan 0.000 0.449 60 K N -0.008 120.436 120.400 0.073 0.000 2.113 60 K HA -0.235 4.173 4.320 0.147 0.000 0.208 60 K C 0.684 177.324 176.600 0.067 0.000 1.047 60 K CA 1.914 58.268 56.287 0.112 0.000 0.928 60 K CB -0.517 32.123 32.500 0.233 0.000 0.716 60 K HN 0.259 nan 8.250 nan 0.000 0.446 61 D N 1.226 121.660 120.400 0.057 0.000 2.312 61 D HA -0.044 4.684 4.640 0.147 0.000 0.211 61 D C 1.801 178.126 176.300 0.042 0.000 0.964 61 D CA 1.153 55.175 54.000 0.037 0.000 0.877 61 D CB 0.048 40.866 40.800 0.030 0.000 0.924 61 D HN 0.646 nan 8.370 nan 0.000 0.515 62 I N -1.598 119.004 120.570 0.054 0.000 3.976 62 I HA 0.252 4.511 4.170 0.147 0.000 0.337 62 I C 0.326 176.471 176.117 0.046 0.000 1.359 62 I CA -0.389 60.946 61.300 0.059 0.000 1.098 62 I CB -0.021 38.026 38.000 0.079 0.000 1.027 62 I HN -0.239 nan 8.210 nan 0.000 0.394 63 I N 0.450 121.041 120.570 0.035 0.000 2.406 63 I HA 0.607 4.865 4.170 0.147 0.000 0.290 63 I C 0.251 176.381 176.117 0.021 0.000 0.999 63 I CA -0.513 60.802 61.300 0.025 0.000 1.124 63 I CB 1.861 39.867 38.000 0.011 0.000 1.289 63 I HN 0.053 nan 8.210 nan 0.000 0.441 64 T N 0.173 114.740 114.554 0.022 0.000 2.881 64 T HA 0.271 4.710 4.350 0.147 0.000 0.278 64 T C 0.602 175.309 174.700 0.011 0.000 0.982 64 T CA -0.343 61.768 62.100 0.018 0.000 0.989 64 T CB 1.451 70.332 68.868 0.022 0.000 1.058 64 T HN 0.616 nan 8.240 nan 0.000 0.529 65 D N -0.024 120.381 120.400 0.008 0.000 2.182 65 D HA -0.060 4.668 4.640 0.147 0.000 0.201 65 D C 1.849 178.153 176.300 0.007 0.000 0.986 65 D CA 1.061 55.063 54.000 0.003 0.000 0.847 65 D CB -0.169 40.632 40.800 0.002 0.000 0.942 65 D HN 0.742 nan 8.370 nan 0.000 0.467 66 E N 0.613 120.821 120.200 0.013 0.000 2.152 66 E HA -0.109 4.330 4.350 0.147 0.000 0.192 66 E C 1.284 177.898 176.600 0.023 0.000 0.983 66 E CA 0.848 57.259 56.400 0.019 0.000 0.818 66 E CB 0.005 29.718 29.700 0.021 0.000 0.758 66 E HN 0.183 nan 8.360 nan 0.000 0.467 67 D N 0.134 120.546 120.400 0.021 0.000 2.144 67 D HA -0.110 4.618 4.640 0.147 0.000 0.200 67 D C 1.512 177.822 176.300 0.017 0.000 0.978 67 D CA 0.794 54.808 54.000 0.024 0.000 0.833 67 D CB -0.054 40.760 40.800 0.023 0.000 0.961 67 D HN 0.220 nan 8.370 nan 0.000 0.470 68 K N 0.724 121.125 120.400 0.002 0.000 2.211 68 K HA -0.097 4.311 4.320 0.147 0.000 0.204 68 K C 2.142 178.743 176.600 0.001 0.000 1.047 68 K CA 0.747 57.023 56.287 -0.019 0.000 0.935 68 K CB 0.172 32.649 32.500 -0.038 0.000 0.728 68 K HN -0.077 nan 8.250 nan 0.000 0.452 69 K N 0.677 121.089 120.400 0.021 0.000 2.243 69 K HA 0.047 4.455 4.320 0.147 0.000 0.201 69 K C 1.618 178.256 176.600 0.063 0.000 1.051 69 K CA 0.877 57.190 56.287 0.042 0.000 0.970 69 K CB 0.086 32.609 32.500 0.039 0.000 0.755 69 K HN 0.287 nan 8.250 nan 0.000 0.465 70 K N -0.100 120.335 120.400 0.058 0.000 2.352 70 K HA 0.282 4.690 4.320 0.147 0.000 0.194 70 K C 0.528 177.182 176.600 0.091 0.000 1.038 70 K CA 0.052 56.383 56.287 0.073 0.000 1.023 70 K CB 0.221 32.759 32.500 0.062 0.000 0.840 70 K HN 0.218 nan 8.250 nan 0.000 0.519 71 I N 1.939 122.555 120.570 0.076 0.000 2.578 71 I HA -0.054 4.204 4.170 0.147 0.000 0.286 71 I C 1.347 177.530 176.117 0.110 0.000 1.126 71 I CA 0.036 61.383 61.300 0.079 0.000 1.380 71 I CB 1.045 39.071 38.000 0.043 0.000 1.408 71 I HN 0.212 nan 8.210 nan 0.000 0.532 72 G N 7.214 116.095 108.800 0.135 0.000 2.744 72 G HA2 0.241 4.289 3.960 0.147 0.000 0.211 72 G HA3 0.241 4.289 3.960 0.147 0.000 0.211 72 G C 0.532 175.448 174.900 0.026 0.000 1.146 72 G CA -0.003 45.191 45.100 0.156 0.000 0.787 72 G HN 0.481 nan 8.290 nan 0.000 0.534 73 M N 0.260 119.828 119.600 -0.053 0.000 2.421 73 M HA 0.381 4.950 4.480 0.147 0.000 0.287 73 M C -1.868 174.359 176.300 -0.121 0.000 1.183 73 M CA -0.527 54.692 55.300 -0.134 0.000 0.916 73 M CB 3.352 35.773 32.600 -0.298 0.000 1.701 73 M HN -0.278 nan 8.290 nan 0.000 0.470 74 V N 4.254 124.079 119.914 -0.149 0.000 2.376 74 V HA 0.537 4.745 4.120 0.147 0.000 0.287 74 V C -0.603 175.283 176.094 -0.346 0.000 1.015 74 V CA -0.409 61.791 62.300 -0.168 0.000 0.834 74 V CB 1.612 33.398 31.823 -0.062 0.000 1.001 74 V HN 0.678 nan 8.190 nan 0.000 0.428 75 I N 5.039 125.362 120.570 -0.413 0.000 2.404 75 I HA 0.551 4.809 4.170 0.147 0.000 0.293 75 I C -0.546 175.349 176.117 -0.370 0.000 0.992 75 I CA -0.904 60.028 61.300 -0.614 0.000 1.149 75 I CB 2.138 39.741 38.000 -0.662 0.000 1.315 75 I HN 0.230 nan 8.210 nan 0.000 0.446 76 V N 5.298 125.017 119.914 -0.325 0.000 2.448 76 V HA 0.622 4.830 4.120 0.147 0.000 0.295 76 V C 0.186 176.195 176.094 -0.141 0.000 1.025 76 V CA -0.536 61.654 62.300 -0.183 0.000 0.859 76 V CB 1.678 33.428 31.823 -0.123 0.000 0.988 76 V HN 0.839 nan 8.190 nan 0.000 0.431 77 A N 3.661 126.419 122.820 -0.104 0.000 2.292 77 A HA 0.877 5.286 4.320 0.147 0.000 0.319 77 A C -0.092 177.491 177.584 -0.002 0.000 1.206 77 A CA -0.322 51.675 52.037 -0.065 0.000 0.835 77 A CB 1.423 20.370 19.000 -0.087 0.000 1.164 77 A HN 0.849 nan 8.150 nan 0.000 0.505 78 T N 0.381 114.949 114.554 0.024 0.000 2.827 78 T HA 0.442 4.880 4.350 0.147 0.000 0.328 78 T C -0.592 174.150 174.700 0.070 0.000 1.598 78 T CA 0.199 62.342 62.100 0.071 0.000 1.043 78 T CB 1.147 70.061 68.868 0.077 0.000 1.447 78 T HN 0.864 nan 8.240 nan 0.000 0.491 79 E N 0.761 121.022 120.200 0.102 0.000 2.810 79 E HA 0.367 4.805 4.350 0.147 0.000 0.214 79 E C -0.320 176.356 176.600 0.127 0.000 0.980 79 E CA -0.507 55.938 56.400 0.074 0.000 1.159 79 E CB 0.580 30.271 29.700 -0.015 0.000 1.047 79 E HN 0.224 nan 8.360 nan 0.000 0.484 80 S N 1.055 116.851 115.700 0.161 0.000 2.592 80 S HA 0.473 5.031 4.470 0.147 0.000 0.243 80 S C 0.248 174.929 174.600 0.134 0.000 1.160 80 S CA -0.238 58.069 58.200 0.180 0.000 1.145 80 S CB 0.852 64.194 63.200 0.237 0.000 0.909 80 S HN 0.479 nan 8.310 nan 0.000 0.487 81 A N 1.315 124.195 122.820 0.099 0.000 2.483 81 A HA 0.357 4.765 4.320 0.147 0.000 0.238 81 A C 1.288 178.914 177.584 0.069 0.000 1.070 81 A CA -0.161 51.922 52.037 0.077 0.000 0.770 81 A CB 0.151 19.187 19.000 0.060 0.000 1.008 81 A HN 0.799 nan 8.150 nan 0.000 0.497 82 V N -1.589 118.363 119.914 0.064 0.000 3.578 82 V HA 0.304 4.512 4.120 0.147 0.000 0.290 82 V C 0.251 176.369 176.094 0.041 0.000 1.376 82 V CA 0.654 62.984 62.300 0.051 0.000 1.083 82 V CB -0.295 31.565 31.823 0.062 0.000 0.911 82 V HN 0.764 nan 8.190 nan 0.000 0.433 83 D N -0.239 120.186 120.400 0.042 0.000 2.934 83 D HA 0.629 5.357 4.640 0.147 0.000 0.230 83 D C 0.545 176.865 176.300 0.033 0.000 1.204 83 D CA 0.271 54.292 54.000 0.035 0.000 0.873 83 D CB 2.808 43.629 40.800 0.036 0.000 1.645 83 D HN 0.066 nan 8.370 nan 0.000 0.502 84 A N 1.959 124.796 122.820 0.029 0.000 2.169 84 A HA 0.345 4.753 4.320 0.147 0.000 0.212 84 A C 1.216 178.816 177.584 0.027 0.000 1.153 84 A CA 1.522 53.576 52.037 0.029 0.000 0.756 84 A CB 0.180 19.195 19.000 0.025 0.000 0.813 84 A HN 0.515 nan 8.150 nan 0.000 0.471 85 A N -0.682 122.154 122.820 0.025 0.000 1.971 85 A HA 0.342 4.750 4.320 0.147 0.000 0.200 85 A C 1.003 178.602 177.584 0.024 0.000 1.658 85 A CA 0.380 52.431 52.037 0.023 0.000 0.962 85 A CB -0.081 18.929 19.000 0.017 0.000 1.053 85 A HN 0.251 nan 8.150 nan 0.000 0.533 86 K N 1.678 122.092 120.400 0.024 0.000 2.378 86 K HA 0.479 4.887 4.320 0.147 0.000 0.288 86 K C -0.072 176.542 176.600 0.024 0.000 1.057 86 K CA 0.060 56.359 56.287 0.022 0.000 0.971 86 K CB 0.506 33.019 32.500 0.021 0.000 0.975 86 K HN 0.368 nan 8.250 nan 0.000 0.475 87 A N 4.005 126.839 122.820 0.024 0.000 2.492 87 A HA 0.255 4.663 4.320 0.147 0.000 0.254 87 A C 1.206 178.788 177.584 -0.004 0.000 1.091 87 A CA 0.440 52.489 52.037 0.020 0.000 0.768 87 A CB 0.491 19.514 19.000 0.039 0.000 1.028 87 A HN 0.986 nan 8.150 nan 0.000 0.498 88 A N 2.881 125.696 122.820 -0.008 0.000 2.076 88 A HA 0.089 4.497 4.320 0.147 0.000 0.220 88 A C 2.275 179.821 177.584 -0.064 0.000 1.160 88 A CA 2.131 54.152 52.037 -0.026 0.000 0.653 88 A CB -0.734 18.258 19.000 -0.013 0.000 0.801 88 A HN 1.722 nan 8.150 nan 0.000 0.455 89 A N -0.569 122.207 122.820 -0.072 0.000 2.024 89 A HA -0.014 4.394 4.320 0.147 0.000 0.220 89 A C 2.176 179.719 177.584 -0.069 0.000 1.164 89 A CA 1.759 53.738 52.037 -0.097 0.000 0.643 89 A CB -0.730 18.182 19.000 -0.148 0.000 0.806 89 A HN 0.379 nan 8.150 nan 0.000 0.451 90 V N -0.493 119.386 119.914 -0.058 0.000 2.307 90 V HA -0.296 3.913 4.120 0.147 0.000 0.245 90 V C 2.678 178.752 176.094 -0.032 0.000 1.045 90 V CA 2.348 64.617 62.300 -0.053 0.000 1.024 90 V CB -0.819 30.977 31.823 -0.045 0.000 0.651 90 V HN 0.621 nan 8.190 nan 0.000 0.449 91 Q N -0.270 119.489 119.800 -0.069 0.000 2.084 91 Q HA -0.090 4.339 4.340 0.147 0.000 0.202 91 Q C 2.076 177.948 176.000 -0.213 0.000 0.978 91 Q CA 1.743 57.468 55.803 -0.129 0.000 0.844 91 Q CB -0.334 28.303 28.738 -0.169 0.000 0.898 91 Q HN 0.580 nan 8.270 nan 0.000 0.426 92 I N 0.042 120.485 120.570 -0.210 0.000 2.202 92 I HA -0.299 3.960 4.170 0.147 0.000 0.242 92 I C 2.536 178.537 176.117 -0.192 0.000 1.091 92 I CA 1.338 62.476 61.300 -0.270 0.000 1.368 92 I CB -0.520 37.349 38.000 -0.217 0.000 1.058 92 I HN 0.425 nan 8.210 nan 0.000 0.410 93 H N 1.501 120.461 119.070 -0.184 0.000 2.390 93 H HA -0.239 4.406 4.556 0.149 0.000 0.298 93 H C 1.938 177.185 175.328 -0.135 0.000 1.106 93 H CA 2.386 58.349 56.048 -0.141 0.000 1.297 93 H CB -0.146 29.549 29.762 -0.111 0.000 1.375 93 H HN 0.330 nan 8.280 nan 0.000 0.509 94 N N 0.630 119.313 118.700 -0.028 0.000 2.080 94 N HA -0.106 4.723 4.740 0.147 0.000 0.189 94 N C 2.453 177.871 175.510 -0.153 0.000 1.036 94 N CA 1.526 54.533 53.050 -0.072 0.000 0.846 94 N CB -0.575 37.896 38.487 -0.027 0.000 1.015 94 N HN 0.355 nan 8.380 nan 0.000 0.423 95 L N 0.106 121.194 121.223 -0.225 0.000 2.129 95 L HA -0.136 4.293 4.340 0.147 0.000 0.212 95 L C 1.896 178.645 176.870 -0.202 0.000 1.087 95 L CA 0.870 55.541 54.840 -0.282 0.000 0.757 95 L CB -0.396 41.245 42.059 -0.697 0.000 0.896 95 L HN 0.276 nan 8.230 nan 0.000 0.434 96 L N -0.617 120.459 121.223 -0.244 0.000 2.558 96 L HA 0.148 4.576 4.340 0.147 0.000 0.225 96 L C 1.431 178.228 176.870 -0.123 0.000 1.128 96 L CA 0.435 55.190 54.840 -0.141 0.000 0.868 96 L CB -0.454 41.501 42.059 -0.173 0.000 1.006 96 L HN 0.462 nan 8.230 nan 0.000 0.454 97 G N 1.379 110.073 108.800 -0.176 0.000 2.198 97 G HA2 -0.288 3.761 3.960 0.147 0.000 0.260 97 G HA3 -0.288 3.761 3.960 0.147 0.000 0.260 97 G C 0.254 175.017 174.900 -0.228 0.000 1.025 97 G CA -0.071 44.929 45.100 -0.167 0.000 0.769 97 G HN 0.305 nan 8.290 nan 0.000 0.507 98 I N 0.563 120.890 120.570 -0.406 0.000 2.696 98 I HA 0.227 4.485 4.170 0.147 0.000 0.284 98 I C 1.288 177.212 176.117 -0.323 0.000 1.129 98 I CA -0.549 60.525 61.300 -0.377 0.000 1.410 98 I CB 0.671 38.408 38.000 -0.437 0.000 1.399 98 I HN 0.506 nan 8.210 nan 0.000 0.579 99 Q N 8.145 127.891 119.800 -0.090 0.000 2.349 99 Q HA 0.042 4.471 4.340 0.147 0.000 0.287 99 Q C -2.016 174.034 176.000 0.083 0.000 1.044 99 Q CA -0.744 55.055 55.803 -0.007 0.000 0.918 99 Q CB -0.241 28.532 28.738 0.059 0.000 1.242 99 Q HN 0.354 nan 8.270 nan 0.000 0.405 100 P HA -0.171 nan 4.420 nan 0.000 0.218 100 P C -0.460 176.652 177.300 -0.313 0.000 1.148 100 P CA 1.162 64.137 63.100 -0.209 0.000 0.822 100 P CB 0.056 31.462 31.700 -0.490 0.000 0.784 101 F N 1.145 121.145 119.950 0.083 0.000 2.640 101 F HA 0.464 5.078 4.527 0.145 0.000 0.354 101 F C 1.151 176.986 175.800 0.058 0.000 1.213 101 F CA -0.552 57.480 58.000 0.054 0.000 1.314 101 F CB -0.720 38.311 39.000 0.051 0.000 1.679 101 F HN -0.025 nan 8.300 nan 0.000 0.622 102 A N 1.164 124.052 122.820 0.113 0.000 2.498 102 A HA 0.794 5.202 4.320 0.147 0.000 0.298 102 A C -0.292 177.280 177.584 -0.020 0.000 1.075 102 A CA -1.080 50.998 52.037 0.068 0.000 0.714 102 A CB 1.441 20.497 19.000 0.094 0.000 1.299 102 A HN 0.390 nan 8.150 nan 0.000 0.407 103 R N -0.185 120.317 120.500 0.003 0.000 2.357 103 R HA 0.524 4.952 4.340 0.147 0.000 0.296 103 R C -1.223 175.101 176.300 0.040 0.000 1.052 103 R CA -0.075 56.053 56.100 0.048 0.000 0.988 103 R CB 0.889 31.260 30.300 0.118 0.000 1.025 103 R HN 0.626 nan 8.270 nan 0.000 0.469 104 C N 4.307 123.651 119.300 0.073 0.000 2.397 104 C HA 0.681 5.229 4.460 0.147 0.000 0.325 104 C C -0.936 174.152 174.990 0.164 0.000 1.201 104 C CA -0.829 58.181 59.018 -0.014 0.000 1.377 104 C CB -0.141 27.517 27.740 -0.136 0.000 2.038 104 C HN 0.881 nan 8.230 nan 0.000 0.457 105 F N 0.235 120.132 119.950 -0.090 0.000 2.807 105 F HA 0.685 5.200 4.527 -0.020 0.000 0.316 105 F C -0.999 174.765 175.800 -0.059 0.000 1.162 105 F CA -1.092 56.867 58.000 -0.069 0.000 0.910 105 F CB 0.721 39.681 39.000 -0.067 0.000 1.314 105 F HN 0.377 nan 8.300 nan 0.000 0.454 106 E N 1.504 121.773 120.200 0.114 0.000 2.212 106 E HA 0.639 5.078 4.350 0.147 0.000 0.270 106 E C -1.170 175.503 176.600 0.121 0.000 0.956 106 E CA -1.098 55.312 56.400 0.017 0.000 0.825 106 E CB 2.227 31.947 29.700 0.033 0.000 1.167 106 E HN 0.574 nan 8.360 nan 0.000 0.400 107 M N 1.990 121.608 119.600 0.029 0.000 2.465 107 M HA 0.391 4.960 4.480 0.147 0.000 0.316 107 M C -0.619 175.699 176.300 0.029 0.000 1.121 107 M CA -0.714 54.623 55.300 0.061 0.000 0.934 107 M CB 2.038 34.645 32.600 0.013 0.000 1.692 107 M HN 0.127 nan 8.290 nan 0.000 0.444 108 K N 2.667 123.095 120.400 0.046 0.000 2.513 108 K HA 0.430 4.839 4.320 0.147 0.000 0.251 108 K C -1.676 174.956 176.600 0.054 0.000 0.939 108 K CA -0.163 56.149 56.287 0.042 0.000 0.793 108 K CB 1.853 34.382 32.500 0.047 0.000 1.241 108 K HN 0.644 nan 8.250 nan 0.000 0.431 109 E N 3.364 123.596 120.200 0.052 0.000 2.428 109 E HA 0.272 4.710 4.350 0.147 0.000 0.311 109 E C -0.989 175.624 176.600 0.021 0.000 1.077 109 E CA 0.522 56.958 56.400 0.060 0.000 0.657 109 E CB -0.440 29.350 29.700 0.150 0.000 1.268 109 E HN 0.973 nan 8.360 nan 0.000 0.407 113 A N 1.908 124.629 122.820 -0.166 0.000 1.985 113 A HA -0.246 4.162 4.320 0.147 0.000 0.223 113 A C 2.208 179.629 177.584 -0.271 0.000 1.189 113 A CA 3.133 55.036 52.037 -0.223 0.000 0.658 113 A CB -1.416 17.541 19.000 -0.072 0.000 0.820 113 A HN 1.029 nan 8.150 nan 0.000 0.464 114 A N -1.811 120.894 122.820 -0.190 0.000 2.121 114 A HA 0.039 4.447 4.320 0.147 0.000 0.218 114 A C 2.185 179.579 177.584 -0.317 0.000 1.154 114 A CA 2.016 53.906 52.037 -0.245 0.000 0.679 114 A CB -0.856 18.000 19.000 -0.240 0.000 0.795 114 A HN 0.479 nan 8.150 nan 0.000 0.458 115 T N 0.664 115.048 114.554 -0.284 0.000 2.732 115 T HA -0.042 4.397 4.350 0.147 0.000 0.261 115 T C -0.328 174.168 174.700 -0.340 0.000 1.040 115 T CA 1.475 63.429 62.100 -0.242 0.000 1.145 115 T CB -0.896 67.858 68.868 -0.190 0.000 0.866 115 T HN 0.467 nan 8.240 nan 0.000 0.427 116 P HA 0.097 nan 4.420 nan 0.000 0.223 116 P C 1.245 178.442 177.300 -0.172 0.000 1.151 116 P CA 0.868 63.822 63.100 -0.242 0.000 0.787 116 P CB -0.068 31.516 31.700 -0.193 0.000 0.788 117 A N 1.323 124.014 122.820 -0.215 0.000 1.873 117 A HA -0.136 4.272 4.320 0.147 0.000 0.215 117 A C 2.293 179.767 177.584 -0.185 0.000 1.186 117 A CA 1.722 53.647 52.037 -0.187 0.000 0.616 117 A CB -1.529 17.330 19.000 -0.235 0.000 0.823 117 A HN 0.308 nan 8.150 nan 0.000 0.442 118 I N -3.412 117.019 120.570 -0.231 0.000 2.439 118 I HA -0.166 4.092 4.170 0.147 0.000 0.251 118 I C 2.116 178.132 176.117 -0.167 0.000 1.139 118 I CA 1.289 62.467 61.300 -0.203 0.000 1.438 118 I CB -0.551 37.302 38.000 -0.244 0.000 1.085 118 I HN 0.140 nan 8.210 nan 0.000 0.427 119 Q N 1.664 121.347 119.800 -0.195 0.000 2.046 119 Q HA -0.021 4.408 4.340 0.147 0.000 0.200 119 Q C 2.413 178.367 176.000 -0.077 0.000 0.975 119 Q CA 1.585 57.288 55.803 -0.167 0.000 0.836 119 Q CB -0.309 28.315 28.738 -0.190 0.000 0.896 119 Q HN 0.609 nan 8.270 nan 0.000 0.428 120 L N 0.034 121.226 121.223 -0.051 0.000 2.313 120 L HA -0.015 4.413 4.340 0.147 0.000 0.214 120 L C 2.325 179.221 176.870 0.044 0.000 1.119 120 L CA 0.491 55.337 54.840 0.011 0.000 0.809 120 L CB -0.450 41.629 42.059 0.032 0.000 0.933 120 L HN 0.083 nan 8.230 nan 0.000 0.449 121 A N 0.553 123.370 122.820 -0.004 0.000 1.898 121 A HA -0.243 4.165 4.320 0.147 0.000 0.216 121 A C 2.401 180.029 177.584 0.074 0.000 1.181 121 A CA 1.854 53.904 52.037 0.021 0.000 0.620 121 A CB -0.358 18.611 19.000 -0.052 0.000 0.819 121 A HN 0.325 nan 8.150 nan 0.000 0.442 122 K N -0.312 120.088 120.400 0.000 0.000 2.032 122 K HA -0.225 4.183 4.320 0.147 0.000 0.209 122 K C 1.310 177.911 176.600 0.002 0.000 1.048 122 K CA 1.864 58.134 56.287 -0.027 0.000 0.927 122 K CB -0.304 32.159 32.500 -0.063 0.000 0.712 122 K HN 0.376 nan 8.250 nan 0.000 0.441 123 D N -0.231 120.186 120.400 0.029 0.000 2.144 123 D HA -0.195 4.533 4.640 0.147 0.000 0.199 123 D C 1.723 178.068 176.300 0.075 0.000 0.984 123 D CA 1.015 55.040 54.000 0.041 0.000 0.834 123 D CB -0.377 40.452 40.800 0.047 0.000 0.955 123 D HN 0.360 nan 8.370 nan 0.000 0.465 124 Y N 1.352 121.653 120.300 0.002 0.000 2.224 124 Y HA -0.099 4.546 4.550 0.159 0.000 0.289 124 Y C 2.029 177.949 175.900 0.033 0.000 1.146 124 Y CA 1.195 59.308 58.100 0.021 0.000 1.182 124 Y CB -0.296 38.183 38.460 0.032 0.000 0.983 124 Y HN -0.100 nan 8.280 nan 0.000 0.524 125 L N -0.101 121.129 121.223 0.011 0.000 2.478 125 L HA -0.039 4.389 4.340 0.147 0.000 0.223 125 L C 2.667 179.564 176.870 0.045 0.000 1.140 125 L CA 0.569 55.392 54.840 -0.028 0.000 0.842 125 L CB -0.822 41.245 42.059 0.014 0.000 0.953 125 L HN 0.333 nan 8.230 nan 0.000 0.452 126 A N 0.134 122.950 122.820 -0.007 0.000 1.948 126 A HA -0.285 4.124 4.320 0.147 0.000 0.220 126 A C 2.421 180.040 177.584 0.058 0.000 1.177 126 A CA 2.557 54.624 52.037 0.050 0.000 0.636 126 A CB -0.727 18.278 19.000 0.009 0.000 0.815 126 A HN 0.431 nan 8.150 nan 0.000 0.449 127 T N -2.753 111.775 114.554 -0.043 0.000 3.060 127 T HA 0.199 4.637 4.350 0.147 0.000 0.249 127 T C 0.675 175.315 174.700 -0.099 0.000 1.079 127 T CA -0.034 62.020 62.100 -0.075 0.000 1.013 127 T CB -0.123 68.677 68.868 -0.112 0.000 0.975 127 T HN 0.404 nan 8.240 nan 0.000 0.518 128 R N 0.861 121.305 120.500 -0.094 0.000 2.585 128 R HA 0.360 4.788 4.340 0.147 0.000 0.278 128 R C -1.867 174.432 176.300 -0.002 0.000 1.663 128 R CA -0.874 55.174 56.100 -0.087 0.000 1.592 128 R CB 1.696 31.891 30.300 -0.175 0.000 1.200 128 R HN 0.091 nan 8.270 nan 0.000 0.611 129 P HA -0.118 nan 4.420 nan 0.000 0.225 129 P C 0.510 177.743 177.300 -0.112 0.000 1.148 129 P CA 1.279 64.148 63.100 -0.386 0.000 0.779 129 P CB 0.037 31.423 31.700 -0.524 0.000 0.780 130 N N -1.721 116.955 118.700 -0.040 0.000 2.280 130 N HA 0.074 4.902 4.740 0.147 0.000 0.192 130 N C 0.537 176.079 175.510 0.053 0.000 1.109 130 N CA 0.228 53.280 53.050 0.004 0.000 0.855 130 N CB 0.366 38.850 38.487 -0.005 0.000 0.974 130 N HN 0.498 nan 8.380 nan 0.000 0.482 131 E N 0.147 120.399 120.200 0.086 0.000 2.239 131 E HA 0.421 4.859 4.350 0.147 0.000 0.261 131 E C -0.393 176.295 176.600 0.148 0.000 1.016 131 E CA -0.505 55.972 56.400 0.127 0.000 0.882 131 E CB 1.558 31.365 29.700 0.178 0.000 1.190 131 E HN -0.037 nan 8.360 nan 0.000 0.415 132 K N 0.048 120.533 120.400 0.142 0.000 2.480 132 K HA 0.608 5.016 4.320 0.147 0.000 0.258 132 K C -1.420 175.243 176.600 0.105 0.000 0.990 132 K CA -0.816 55.537 56.287 0.111 0.000 0.857 132 K CB 2.339 34.882 32.500 0.072 0.000 1.384 132 K HN 0.128 nan 8.250 nan 0.000 0.446 133 V N 2.003 121.952 119.914 0.058 0.000 2.638 133 V HA 0.343 4.552 4.120 0.147 0.000 0.306 133 V C -1.361 174.711 176.094 -0.036 0.000 1.052 133 V CA -0.932 61.369 62.300 0.002 0.000 0.885 133 V CB 1.785 33.601 31.823 -0.012 0.000 0.999 133 V HN 0.509 nan 8.190 nan 0.000 0.424 134 L N 6.346 127.531 121.223 -0.064 0.000 2.280 134 L HA 0.703 5.131 4.340 0.147 0.000 0.287 134 L C -0.556 176.239 176.870 -0.125 0.000 1.023 134 L CA 0.077 54.872 54.840 -0.074 0.000 0.819 134 L CB 1.498 43.523 42.059 -0.058 0.000 1.212 134 L HN 0.446 nan 8.230 nan 0.000 0.420 135 V N 6.886 126.722 119.914 -0.131 0.000 2.459 135 V HA 0.531 4.740 4.120 0.147 0.000 0.295 135 V C -0.027 175.980 176.094 -0.145 0.000 1.029 135 V CA -0.418 61.776 62.300 -0.176 0.000 0.874 135 V CB 1.719 33.414 31.823 -0.214 0.000 0.985 135 V HN 0.608 nan 8.190 nan 0.000 0.438 136 I N 3.873 124.358 120.570 -0.143 0.000 2.478 136 I HA 0.649 4.907 4.170 0.147 0.000 0.287 136 I C 0.079 176.153 176.117 -0.071 0.000 1.042 136 I CA -0.614 60.633 61.300 -0.088 0.000 1.067 136 I CB 1.958 39.915 38.000 -0.073 0.000 1.233 136 I HN 0.655 nan 8.210 nan 0.000 0.431 137 A N 4.107 126.909 122.820 -0.030 0.000 2.274 137 A HA 0.752 5.160 4.320 0.147 0.000 0.309 137 A C -0.231 177.398 177.584 0.075 0.000 1.226 137 A CA -0.365 51.683 52.037 0.019 0.000 0.853 137 A CB 1.062 20.094 19.000 0.054 0.000 1.146 137 A HN 0.621 nan 8.150 nan 0.000 0.518 138 T N 2.000 116.607 114.554 0.087 0.000 3.071 138 T HA 0.577 5.015 4.350 0.147 0.000 0.311 138 T C -1.790 172.998 174.700 0.147 0.000 1.042 138 T CA -0.497 61.673 62.100 0.118 0.000 1.028 138 T CB 0.880 69.804 68.868 0.093 0.000 1.068 138 T HN 0.708 nan 8.240 nan 0.000 0.451 139 D N 1.665 122.164 120.400 0.165 0.000 2.622 139 D HA 0.423 5.151 4.640 0.147 0.000 0.255 139 D C -1.026 175.346 176.300 0.120 0.000 1.246 139 D CA -0.264 53.854 54.000 0.197 0.000 0.795 139 D CB 2.444 43.431 40.800 0.310 0.000 1.369 139 D HN 0.649 nan 8.370 nan 0.000 0.425 140 T N -1.530 113.097 114.554 0.121 0.000 2.934 140 T HA 0.685 5.123 4.350 0.147 0.000 0.328 140 T C -0.298 174.365 174.700 -0.061 0.000 1.068 140 T CA -0.815 61.286 62.100 0.002 0.000 1.018 140 T CB 1.113 69.994 68.868 0.023 0.000 1.009 140 T HN 0.389 nan 8.240 nan 0.000 0.471 141 A N 4.470 127.084 122.820 -0.343 0.000 2.437 141 A HA 0.606 5.014 4.320 0.147 0.000 0.303 141 A C 0.362 177.895 177.584 -0.086 0.000 1.324 141 A CA -0.694 50.996 52.037 -0.578 0.000 0.983 141 A CB -0.073 18.392 19.000 -0.892 0.000 1.142 141 A HN 0.835 nan 8.150 nan 0.000 0.541 142 R N 2.146 122.675 120.500 0.048 0.000 2.409 142 R HA 0.430 4.858 4.340 0.147 0.000 0.313 142 R C -0.953 175.472 176.300 0.209 0.000 0.953 142 R CA -0.343 55.913 56.100 0.260 0.000 0.849 142 R CB 1.140 31.625 30.300 0.309 0.000 1.171 142 R HN 0.774 nan 8.270 nan 0.000 0.458 143 Y N 0.860 121.301 120.300 0.235 0.000 2.498 143 Y HA 0.315 4.955 4.550 0.150 0.000 0.259 143 Y C 1.135 176.800 175.900 -0.391 0.000 1.086 143 Y CA 0.462 58.603 58.100 0.068 0.000 1.287 143 Y CB 1.344 39.843 38.460 0.065 0.000 1.146 143 Y HN 0.860 nan 8.280 nan 0.000 0.523 144 G N 0.427 108.995 108.800 -0.387 0.000 3.233 144 G HA2 -0.080 3.968 3.960 0.147 0.000 0.686 144 G HA3 -0.080 3.968 3.960 0.147 0.000 0.686 144 G C -0.937 173.681 174.900 -0.471 0.000 1.153 144 G CA -0.876 43.770 45.100 -0.758 0.000 0.853 144 G HN 0.074 nan 8.290 nan 0.000 0.582 145 L N 3.300 124.167 121.223 -0.594 0.000 2.593 145 L HA 0.188 4.616 4.340 0.147 0.000 0.287 145 L C 1.747 178.494 176.870 -0.206 0.000 1.243 145 L CA 0.717 55.311 54.840 -0.410 0.000 0.890 145 L CB -0.206 41.622 42.059 -0.386 0.000 1.134 145 L HN 1.215 nan 8.230 nan 0.000 0.502 146 N N -1.442 117.179 118.700 -0.132 0.000 2.741 146 N HA -0.167 4.661 4.740 0.147 0.000 0.251 146 N C 0.316 175.786 175.510 -0.067 0.000 1.112 146 N CA 1.130 54.137 53.050 -0.072 0.000 0.750 146 N CB -0.979 37.476 38.487 -0.054 0.000 1.119 146 N HN 0.956 nan 8.380 nan 0.000 0.561 147 S N -1.923 113.723 115.700 -0.089 0.000 2.722 147 S HA 0.696 5.254 4.470 0.147 0.000 0.292 147 S C 1.647 176.205 174.600 -0.070 0.000 1.135 147 S CA -0.107 58.056 58.200 -0.061 0.000 1.003 147 S CB 1.971 65.142 63.200 -0.047 0.000 1.067 147 S HN 0.148 nan 8.310 nan 0.000 0.546 148 G N 0.641 109.407 108.800 -0.056 0.000 2.446 148 G HA2 -0.007 4.042 3.960 0.147 0.000 0.217 148 G HA3 -0.007 4.042 3.960 0.147 0.000 0.217 148 G C 1.274 176.046 174.900 -0.213 0.000 1.168 148 G CA 0.602 45.647 45.100 -0.091 0.000 0.771 148 G HN 1.045 nan 8.290 nan 0.000 0.551 149 G N 0.065 108.670 108.800 -0.326 0.000 2.598 149 G HA2 -0.036 4.012 3.960 0.147 0.000 0.215 149 G HA3 -0.036 4.012 3.960 0.147 0.000 0.215 149 G C 1.356 175.876 174.900 -0.632 0.000 1.131 149 G CA 0.948 45.542 45.100 -0.842 0.000 0.785 149 G HN 0.562 nan 8.290 nan 0.000 0.539 150 E N 1.117 121.168 120.200 -0.249 0.000 2.136 150 E HA -0.193 4.246 4.350 0.147 0.000 0.202 150 E C -0.254 176.198 176.600 -0.247 0.000 1.019 150 E CA 1.439 57.756 56.400 -0.139 0.000 0.819 150 E CB -0.422 29.194 29.700 -0.140 0.000 0.739 150 E HN 0.354 nan 8.360 nan 0.000 0.458 151 P HA -0.105 nan 4.420 nan 0.000 0.222 151 P C 0.902 177.914 177.300 -0.480 0.000 1.147 151 P CA 1.876 64.575 63.100 -0.668 0.000 0.790 151 P CB -0.079 30.995 31.700 -1.044 0.000 0.780 152 T N -5.341 109.004 114.554 -0.349 0.000 3.163 152 T HA 0.172 4.611 4.350 0.147 0.000 0.252 152 T C 0.652 175.348 174.700 -0.007 0.000 1.056 152 T CA -0.310 61.679 62.100 -0.185 0.000 0.947 152 T CB -0.561 68.209 68.868 -0.164 0.000 1.016 152 T HN 0.088 nan 8.240 nan 0.000 0.554 153 Q N 0.459 120.266 119.800 0.013 0.000 2.492 153 Q HA 0.582 5.011 4.340 0.147 0.000 0.238 153 Q C 0.355 176.354 176.000 -0.002 0.000 1.045 153 Q CA 0.072 55.936 55.803 0.102 0.000 0.934 153 Q CB 0.863 29.697 28.738 0.159 0.000 1.276 153 Q HN 0.641 nan 8.270 nan 0.000 0.521 154 G N -1.034 107.750 108.800 -0.026 0.000 2.349 154 G HA2 0.601 4.650 3.960 0.147 0.000 0.294 154 G HA3 0.601 4.650 3.960 0.147 0.000 0.294 154 G C -2.098 172.756 174.900 -0.077 0.000 1.380 154 G CA -0.131 44.939 45.100 -0.050 0.000 0.811 154 G HN 0.706 nan 8.290 nan 0.000 0.519 155 A N -1.353 121.438 122.820 -0.048 0.000 2.577 155 A HA 1.129 5.537 4.320 0.147 0.000 0.297 155 A C -0.025 177.575 177.584 0.026 0.000 1.060 155 A CA 0.474 52.494 52.037 -0.028 0.000 0.697 155 A CB 1.449 20.416 19.000 -0.055 0.000 1.281 155 A HN 2.685 nan 8.150 nan 0.000 0.402 156 G N -0.875 107.974 108.800 0.083 0.000 2.317 156 G HA2 0.833 4.881 3.960 0.147 0.000 0.293 156 G HA3 0.833 4.881 3.960 0.147 0.000 0.293 156 G C -0.919 174.097 174.900 0.194 0.000 1.287 156 G CA 0.356 45.546 45.100 0.151 0.000 0.850 156 G HN 2.426 nan 8.290 nan 0.000 0.515 157 A N -1.404 121.568 122.820 0.253 0.000 2.594 157 A HA 0.847 5.255 4.320 0.147 0.000 0.295 157 A C -1.442 176.293 177.584 0.251 0.000 1.071 157 A CA -0.460 51.709 52.037 0.219 0.000 0.685 157 A CB 1.934 21.052 19.000 0.196 0.000 1.285 157 A HN 1.763 nan 8.150 nan 0.000 0.405 158 V N 0.864 120.891 119.914 0.188 0.000 2.531 158 V HA 0.755 4.963 4.120 0.147 0.000 0.301 158 V C 0.283 176.439 176.094 0.104 0.000 1.034 158 V CA -0.158 62.258 62.300 0.193 0.000 0.865 158 V CB 1.552 33.490 31.823 0.193 0.000 0.995 158 V HN 1.514 nan 8.190 nan 0.000 0.424 159 A N 6.308 129.193 122.820 0.109 0.000 2.330 159 A HA 0.974 5.382 4.320 0.147 0.000 0.327 159 A C -0.636 176.973 177.584 0.041 0.000 1.155 159 A CA -0.567 51.497 52.037 0.046 0.000 0.803 159 A CB 1.148 20.179 19.000 0.051 0.000 1.208 159 A HN 0.818 nan 8.150 nan 0.000 0.477 160 M N 2.422 122.013 119.600 -0.016 0.000 2.327 160 M HA 0.366 4.935 4.480 0.147 0.000 0.298 160 M C -1.271 175.014 176.300 -0.025 0.000 1.065 160 M CA -0.592 54.699 55.300 -0.015 0.000 0.916 160 M CB 2.379 34.935 32.600 -0.073 0.000 1.630 160 M HN 0.329 nan 8.290 nan 0.000 0.442 161 V N 4.855 124.771 119.914 0.003 0.000 2.370 161 V HA 0.437 4.645 4.120 0.147 0.000 0.279 161 V C -0.150 175.943 176.094 -0.002 0.000 1.029 161 V CA -0.655 61.646 62.300 0.001 0.000 0.870 161 V CB 1.273 33.109 31.823 0.022 0.000 0.984 161 V HN 0.597 nan 8.190 nan 0.000 0.451 162 I N 4.266 124.829 120.570 -0.012 0.000 2.385 162 I HA 0.871 5.129 4.170 0.147 0.000 0.294 162 I C 0.357 176.478 176.117 0.006 0.000 0.988 162 I CA -0.131 61.160 61.300 -0.015 0.000 1.265 162 I CB 1.190 39.170 38.000 -0.033 0.000 1.388 162 I HN 0.763 nan 8.210 nan 0.000 0.480 163 A N 5.269 128.085 122.820 -0.007 0.000 2.566 163 A HA 0.456 4.865 4.320 0.147 0.000 0.290 163 A C -0.807 176.768 177.584 -0.014 0.000 1.071 163 A CA -0.692 51.358 52.037 0.021 0.000 0.658 163 A CB 0.996 20.030 19.000 0.056 0.000 1.285 163 A HN 0.707 nan 8.150 nan 0.000 0.427 164 H N 0.923 120.001 119.070 0.013 0.000 2.790 164 H HA 0.106 4.750 4.556 0.148 0.000 0.358 164 H C 0.583 175.913 175.328 0.004 0.000 1.103 164 H CA 1.961 58.013 56.048 0.008 0.000 1.426 164 H CB 0.599 30.363 29.762 0.005 0.000 1.424 164 H HN 0.898 nan 8.280 nan 0.000 0.599 165 N N 1.438 120.206 118.700 0.113 0.000 2.688 165 N HA -0.129 4.699 4.740 0.147 0.000 0.258 165 N C -2.543 172.982 175.510 0.026 0.000 1.016 165 N CA -0.121 52.968 53.050 0.064 0.000 0.747 165 N CB -0.613 37.916 38.487 0.069 0.000 0.895 165 N HN 0.398 nan 8.380 nan 0.000 0.543 166 P HA 0.020 nan 4.420 nan 0.000 0.267 166 P C 0.190 177.465 177.300 -0.042 0.000 1.200 166 P CA -0.043 63.048 63.100 -0.014 0.000 0.772 166 P CB 0.928 32.624 31.700 -0.008 0.000 0.855 167 S N 1.510 117.144 115.700 -0.109 0.000 2.470 167 S HA 0.040 4.598 4.470 0.147 0.000 0.225 167 S C 1.667 176.225 174.600 -0.071 0.000 1.006 167 S CA 0.564 58.617 58.200 -0.246 0.000 0.934 167 S CB -0.356 62.413 63.200 -0.718 0.000 0.778 167 S HN 0.461 nan 8.310 nan 0.000 0.517 168 I N -0.659 119.922 120.570 0.018 0.000 3.393 168 I HA 0.291 4.549 4.170 0.147 0.000 0.250 168 I C -0.318 175.811 176.117 0.020 0.000 1.122 168 I CA 0.423 61.789 61.300 0.109 0.000 1.484 168 I CB 0.367 38.455 38.000 0.146 0.000 1.468 168 I HN 0.007 nan 8.210 nan 0.000 0.461 169 L N 0.854 122.085 121.223 0.014 0.000 2.408 169 L HA 0.654 5.082 4.340 0.147 0.000 0.268 169 L C -0.752 176.128 176.870 0.017 0.000 0.986 169 L CA -0.682 54.157 54.840 -0.001 0.000 0.820 169 L CB 2.189 44.255 42.059 0.012 0.000 1.303 169 L HN 0.053 nan 8.230 nan 0.000 0.411 170 A N 4.226 127.058 122.820 0.020 0.000 2.274 170 A HA 0.693 5.101 4.320 0.147 0.000 0.309 170 A C -0.573 177.040 177.584 0.049 0.000 1.226 170 A CA -0.422 51.630 52.037 0.025 0.000 0.853 170 A CB 0.329 19.345 19.000 0.027 0.000 1.146 170 A HN 0.657 nan 8.150 nan 0.000 0.518 171 L N 3.730 124.976 121.223 0.039 0.000 2.313 171 L HA 0.196 4.624 4.340 0.147 0.000 0.282 171 L C 0.179 177.089 176.870 0.068 0.000 1.092 171 L CA -0.576 54.302 54.840 0.063 0.000 0.831 171 L CB 0.375 42.430 42.059 -0.007 0.000 1.159 171 L HN 0.669 nan 8.230 nan 0.000 0.442 172 N N 2.448 121.225 118.700 0.127 0.000 2.445 172 N HA 0.115 4.943 4.740 0.147 0.000 0.264 172 N C -0.189 175.397 175.510 0.127 0.000 1.227 172 N CA -0.437 52.690 53.050 0.128 0.000 0.963 172 N CB 1.008 39.600 38.487 0.175 0.000 1.188 172 N HN 0.460 nan 8.380 nan 0.000 0.491 173 E N 1.391 121.654 120.200 0.106 0.000 2.028 173 E HA 0.065 4.503 4.350 0.147 0.000 0.275 173 E C -0.383 176.296 176.600 0.131 0.000 1.171 173 E CA -0.035 56.422 56.400 0.094 0.000 1.186 173 E CB -0.315 29.421 29.700 0.059 0.000 1.256 173 E HN 0.532 nan 8.360 nan 0.000 0.474 174 D N -0.981 119.548 120.400 0.214 0.000 2.567 174 D HA 0.087 4.815 4.640 0.147 0.000 0.268 174 D C 0.391 176.947 176.300 0.426 0.000 1.448 174 D CA -0.464 53.704 54.000 0.280 0.000 0.811 174 D CB -0.274 40.739 40.800 0.355 0.000 1.192 174 D HN 0.139 nan 8.370 nan 0.000 0.488 175 A N 0.371 123.396 122.820 0.341 0.000 2.498 175 A HA 0.524 4.932 4.320 0.147 0.000 0.239 175 A C -0.051 177.732 177.584 0.332 0.000 1.068 175 A CA -0.246 52.015 52.037 0.373 0.000 0.766 175 A CB 0.844 19.973 19.000 0.215 0.000 1.003 175 A HN 0.529 nan 8.150 nan 0.000 0.497 176 V N 1.939 122.088 119.914 0.392 0.000 2.612 176 V HA 0.679 4.887 4.120 0.147 0.000 0.301 176 V C 0.017 176.305 176.094 0.325 0.000 1.059 176 V CA 0.168 62.654 62.300 0.311 0.000 0.886 176 V CB 1.373 33.373 31.823 0.295 0.000 1.007 176 V HN 1.650 nan 8.190 nan 0.000 0.426 177 A N 5.683 128.656 122.820 0.255 0.000 2.281 177 A HA 0.901 5.309 4.320 0.147 0.000 0.329 177 A C -1.549 176.179 177.584 0.240 0.000 1.122 177 A CA -0.571 51.606 52.037 0.233 0.000 0.850 177 A CB 1.387 20.477 19.000 0.151 0.000 1.207 177 A HN 1.501 nan 8.150 nan 0.000 0.495 178 Y N 0.443 120.779 120.300 0.060 0.000 2.332 178 Y HA 0.510 5.149 4.550 0.149 0.000 0.325 178 Y C -0.498 175.394 175.900 -0.014 0.000 1.054 178 Y CA -0.200 57.927 58.100 0.044 0.000 1.119 178 Y CB 1.745 40.262 38.460 0.095 0.000 1.168 178 Y HN 0.627 nan 8.280 nan 0.000 0.439 179 T N 5.795 120.015 114.554 -0.556 0.000 2.859 179 T HA 0.471 4.909 4.350 0.147 0.000 0.281 179 T C -1.257 173.056 174.700 -0.645 0.000 1.005 179 T CA -0.682 61.127 62.100 -0.485 0.000 1.025 179 T CB 1.372 70.061 68.868 -0.298 0.000 0.977 179 T HN 0.654 nan 8.240 nan 0.000 0.458 180 E N 2.018 121.977 120.200 -0.402 0.000 2.313 180 E HA 0.150 4.588 4.350 0.147 0.000 0.280 180 E C -1.668 174.831 176.600 -0.170 0.000 0.898 180 E CA -0.625 55.610 56.400 -0.274 0.000 0.803 180 E CB 1.077 30.673 29.700 -0.174 0.000 1.286 180 E HN 0.429 nan 8.360 nan 0.000 0.401 181 D N 3.615 123.919 120.400 -0.160 0.000 2.363 181 D HA 0.190 4.918 4.640 0.147 0.000 0.263 181 D C -1.272 174.922 176.300 -0.176 0.000 1.258 181 D CA 0.495 54.382 54.000 -0.189 0.000 0.907 181 D CB 1.018 41.729 40.800 -0.148 0.000 1.107 181 D HN 0.203 nan 8.370 nan 0.000 0.495 182 V N 5.219 124.974 119.914 -0.266 0.000 3.120 182 V HA 0.331 4.539 4.120 0.147 0.000 0.303 182 V C -1.634 174.226 176.094 -0.391 0.000 1.238 182 V CA -0.748 61.441 62.300 -0.184 0.000 1.008 182 V CB 2.006 33.826 31.823 -0.004 0.000 1.064 182 V HN 0.397 nan 8.190 nan 0.000 0.434 183 Y N 4.565 124.789 120.300 -0.127 0.000 2.806 183 Y HA 0.327 4.966 4.550 0.148 0.000 0.364 183 Y C 1.257 177.189 175.900 0.054 0.000 1.101 183 Y CA -0.534 57.385 58.100 -0.301 0.000 1.256 183 Y CB 0.512 38.493 38.460 -0.798 0.000 1.363 183 Y HN 0.836 nan 8.280 nan 0.000 0.592 184 D N 0.150 120.748 120.400 0.330 0.000 2.213 184 D HA -0.061 4.667 4.640 0.147 0.000 0.205 184 D C 0.165 176.881 176.300 0.695 0.000 0.961 184 D CA 0.675 54.954 54.000 0.465 0.000 0.853 184 D CB 0.394 41.438 40.800 0.406 0.000 0.967 184 D HN 0.232 nan 8.370 nan 0.000 0.496 185 F N 0.071 120.364 119.950 0.572 0.000 2.635 185 F HA 0.474 5.084 4.527 0.139 0.000 0.314 185 F C -2.109 174.091 175.800 0.666 0.000 1.119 185 F CA -1.093 57.252 58.000 0.576 0.000 1.000 185 F CB 1.181 40.417 39.000 0.393 0.000 1.278 185 F HN 0.066 nan 8.300 nan 0.000 0.446 186 W N 4.914 125.991 121.300 -0.371 0.000 2.986 186 W HA 0.660 5.404 4.660 0.139 0.000 0.345 186 W C -2.154 174.129 176.519 -0.393 0.000 1.191 186 W CA -1.208 56.005 57.345 -0.220 0.000 1.170 186 W CB 1.101 30.620 29.460 0.099 0.000 1.438 186 W HN 0.803 nan 8.180 nan 0.000 0.567 187 R N 2.547 122.930 120.500 -0.194 0.000 2.721 187 R HA 0.390 4.818 4.340 0.147 0.000 0.272 187 R C -2.716 173.477 176.300 -0.178 0.000 1.721 187 R CA -1.338 54.565 56.100 -0.328 0.000 1.325 187 R CB 0.989 31.157 30.300 -0.220 0.000 1.271 187 R HN 0.237 nan 8.270 nan 0.000 0.556 188 P HA -0.025 nan 4.420 nan 0.000 0.266 188 P C -0.527 176.738 177.300 -0.059 0.000 1.193 188 P CA 0.260 63.273 63.100 -0.145 0.000 0.770 188 P CB 0.620 32.140 31.700 -0.300 0.000 0.836 189 T N 2.174 116.746 114.554 0.030 0.000 2.905 189 T HA 0.277 4.715 4.350 0.147 0.000 0.299 189 T C 1.429 176.194 174.700 0.108 0.000 1.024 189 T CA 1.479 63.612 62.100 0.057 0.000 1.151 189 T CB -0.175 68.724 68.868 0.051 0.000 0.987 189 T HN 0.828 nan 8.240 nan 0.000 0.535 190 G N 2.404 111.258 108.800 0.090 0.000 2.313 190 G HA2 -0.190 3.858 3.960 0.147 0.000 0.215 190 G HA3 -0.190 3.858 3.960 0.147 0.000 0.215 190 G C 0.049 174.991 174.900 0.071 0.000 1.023 190 G CA -0.411 44.739 45.100 0.083 0.000 0.626 190 G HN 0.839 nan 8.290 nan 0.000 0.503 191 H N 1.766 120.789 119.070 -0.079 0.000 2.767 191 H HA 0.471 5.117 4.556 0.148 0.000 0.316 191 H C 1.643 176.865 175.328 -0.178 0.000 1.059 191 H CA 0.544 56.520 56.048 -0.120 0.000 1.461 191 H CB 1.422 31.108 29.762 -0.127 0.000 1.475 191 H HN 0.536 nan 8.280 nan 0.000 0.531 192 K N 4.112 124.375 120.400 -0.228 0.000 2.155 192 K HA -0.036 4.372 4.320 0.147 0.000 0.203 192 K C 0.038 176.338 176.600 -0.499 0.000 1.052 192 K CA 1.163 57.169 56.287 -0.468 0.000 0.948 192 K CB 0.007 32.008 32.500 -0.831 0.000 0.728 192 K HN 0.455 nan 8.250 nan 0.000 0.448 193 Y N -0.561 119.778 120.300 0.065 0.000 2.509 193 Y HA 0.476 5.114 4.550 0.147 0.000 0.341 193 Y C -2.483 173.382 175.900 -0.058 0.000 1.038 193 Y CA -3.684 54.437 58.100 0.035 0.000 1.089 193 Y CB 1.484 39.998 38.460 0.091 0.000 1.241 193 Y HN -0.137 nan 8.280 nan 0.000 0.468 194 P HA 0.192 nan 4.420 nan 0.000 0.272 194 P C -0.910 176.192 177.300 -0.331 0.000 1.240 194 P CA -0.203 62.668 63.100 -0.382 0.000 0.791 194 P CB 0.667 31.948 31.700 -0.698 0.000 0.978 195 L N 1.130 121.939 121.223 -0.692 0.000 2.317 195 L HA 0.690 5.118 4.340 0.147 0.000 0.281 195 L C -0.171 176.385 176.870 -0.523 0.000 1.024 195 L CA -0.722 53.696 54.840 -0.704 0.000 0.810 195 L CB 1.743 42.951 42.059 -1.418 0.000 1.240 195 L HN 0.124 nan 8.230 nan 0.000 0.427 196 V N 2.395 122.242 119.914 -0.111 0.000 2.932 196 V HA 0.379 4.587 4.120 0.147 0.000 0.307 196 V C -1.537 174.703 176.094 0.243 0.000 1.147 196 V CA -0.494 61.926 62.300 0.200 0.000 0.951 196 V CB 2.404 34.456 31.823 0.382 0.000 1.031 196 V HN 0.783 nan 8.190 nan 0.000 0.426 197 D N 4.333 124.940 120.400 0.345 0.000 2.499 197 D HA 0.347 5.076 4.640 0.147 0.000 0.225 197 D C 1.202 177.647 176.300 0.242 0.000 1.124 197 D CA 0.639 54.806 54.000 0.278 0.000 0.938 197 D CB 1.279 42.266 40.800 0.312 0.000 1.014 197 D HN 0.819 nan 8.370 nan 0.000 0.517 198 G N 3.267 112.176 108.800 0.182 0.000 2.802 198 G HA2 -0.408 3.640 3.960 0.147 0.000 0.222 198 G HA3 -0.408 3.640 3.960 0.147 0.000 0.222 198 G C 1.424 176.412 174.900 0.147 0.000 1.248 198 G CA 1.674 46.860 45.100 0.144 0.000 0.787 198 G HN 0.586 nan 8.290 nan 0.000 0.643 199 A N 0.098 122.990 122.820 0.120 0.000 1.883 199 A HA 0.018 4.426 4.320 0.147 0.000 0.217 199 A C 2.470 180.134 177.584 0.134 0.000 1.186 199 A CA 2.086 54.188 52.037 0.110 0.000 0.624 199 A CB -0.611 18.442 19.000 0.087 0.000 0.822 199 A HN 0.703 nan 8.150 nan 0.000 0.444 200 L N 0.806 122.124 121.223 0.158 0.000 2.079 200 L HA -0.172 4.256 4.340 0.147 0.000 0.210 200 L C 2.698 179.695 176.870 0.211 0.000 1.081 200 L CA 2.760 57.706 54.840 0.177 0.000 0.752 200 L CB -0.613 41.565 42.059 0.199 0.000 0.896 200 L HN 0.520 nan 8.230 nan 0.000 0.433 201 S N -0.758 115.092 115.700 0.249 0.000 2.423 201 S HA -0.165 4.394 4.470 0.147 0.000 0.231 201 S C 2.202 176.934 174.600 0.220 0.000 1.014 201 S CA 1.352 59.729 58.200 0.294 0.000 0.965 201 S CB -0.549 62.861 63.200 0.351 0.000 0.785 201 S HN 0.557 nan 8.310 nan 0.000 0.495 202 K N 1.270 121.767 120.400 0.162 0.000 2.076 202 K HA 0.027 4.435 4.320 0.147 0.000 0.204 202 K C 1.608 178.268 176.600 0.101 0.000 1.051 202 K CA 1.507 57.851 56.287 0.095 0.000 0.949 202 K CB -1.476 31.074 32.500 0.082 0.000 0.726 202 K HN 0.699 nan 8.250 nan 0.000 0.443 203 D N 0.211 120.680 120.400 0.115 0.000 2.149 203 D HA 0.074 4.802 4.640 0.147 0.000 0.201 203 D C 2.207 178.585 176.300 0.129 0.000 0.972 203 D CA 1.210 55.274 54.000 0.107 0.000 0.835 203 D CB 0.007 40.867 40.800 0.100 0.000 0.966 203 D HN 0.471 nan 8.370 nan 0.000 0.476 204 A N 0.245 123.165 122.820 0.166 0.000 1.877 204 A HA -0.222 4.187 4.320 0.147 0.000 0.216 204 A C 2.098 179.748 177.584 0.110 0.000 1.186 204 A CA 1.240 53.400 52.037 0.206 0.000 0.620 204 A CB -1.156 18.029 19.000 0.307 0.000 0.822 204 A HN 0.360 nan 8.150 nan 0.000 0.443 205 Y N 0.626 120.789 120.300 -0.228 0.000 2.097 205 Y HA -0.227 4.411 4.550 0.146 0.000 0.282 205 Y C 2.060 177.853 175.900 -0.179 0.000 1.152 205 Y CA 2.027 59.767 58.100 -0.600 0.000 1.136 205 Y CB -0.302 37.893 38.460 -0.442 0.000 0.975 205 Y HN 0.275 nan 8.280 nan 0.000 0.498 206 I N -0.051 120.644 120.570 0.208 0.000 2.286 206 I HA -0.296 3.962 4.170 0.147 0.000 0.248 206 I C 2.706 178.867 176.117 0.072 0.000 1.115 206 I CA 1.631 63.031 61.300 0.167 0.000 1.392 206 I CB -0.488 37.586 38.000 0.124 0.000 1.065 206 I HN 0.190 nan 8.210 nan 0.000 0.418 207 R N 0.595 121.135 120.500 0.068 0.000 2.066 207 R HA -0.184 4.244 4.340 0.147 0.000 0.232 207 R C 2.516 178.825 176.300 0.015 0.000 1.131 207 R CA 1.867 57.991 56.100 0.039 0.000 0.955 207 R CB -0.261 30.095 30.300 0.093 0.000 0.851 207 R HN 0.187 nan 8.270 nan 0.000 0.432 208 S N -0.159 115.627 115.700 0.144 0.000 2.370 208 S HA -0.188 4.371 4.470 0.147 0.000 0.226 208 S C 1.669 176.303 174.600 0.056 0.000 1.033 208 S CA 1.348 59.728 58.200 0.301 0.000 1.011 208 S CB -0.455 63.140 63.200 0.658 0.000 0.852 208 S HN 0.489 nan 8.310 nan 0.000 0.457 209 F N 2.178 121.822 119.950 -0.509 0.000 2.146 209 F HA -0.023 4.591 4.527 0.145 0.000 0.298 209 F C 2.321 177.831 175.800 -0.483 0.000 1.096 209 F CA 1.868 59.159 58.000 -1.182 0.000 1.275 209 F CB -0.884 37.388 39.000 -1.212 0.000 1.008 209 F HN 0.303 nan 8.300 nan 0.000 0.480 210 Q N -0.348 119.165 119.800 -0.479 0.000 2.050 210 Q HA -0.210 4.219 4.340 0.147 0.000 0.202 210 Q C 2.165 177.944 176.000 -0.367 0.000 0.980 210 Q CA 1.548 57.092 55.803 -0.433 0.000 0.840 210 Q CB -0.384 28.222 28.738 -0.220 0.000 0.898 210 Q HN 0.458 nan 8.270 nan 0.000 0.424 211 Q N 0.141 119.704 119.800 -0.395 0.000 2.119 211 Q HA -0.065 4.363 4.340 0.147 0.000 0.201 211 Q C 2.173 177.923 176.000 -0.416 0.000 0.972 211 Q CA 1.191 56.669 55.803 -0.541 0.000 0.847 211 Q CB -0.116 27.931 28.738 -1.152 0.000 0.903 211 Q HN 0.258 nan 8.270 nan 0.000 0.433 212 S N 0.558 116.105 115.700 -0.255 0.000 2.357 212 S HA -0.099 4.459 4.470 0.147 0.000 0.221 212 S C 1.353 175.904 174.600 -0.081 0.000 1.031 212 S CA 0.741 58.943 58.200 0.004 0.000 0.982 212 S CB -0.402 62.985 63.200 0.310 0.000 0.853 212 S HN 0.590 nan 8.310 nan 0.000 0.458 213 W N 3.217 124.210 121.300 -0.512 0.000 2.354 213 W HA -0.182 4.565 4.660 0.144 0.000 0.315 213 W C 1.470 177.743 176.519 -0.409 0.000 1.206 213 W CA 1.369 58.265 57.345 -0.748 0.000 1.290 213 W CB -0.687 28.077 29.460 -1.160 0.000 1.152 213 W HN 0.254 nan 8.180 nan 0.000 0.489 214 N N 1.138 119.461 118.700 -0.629 0.000 2.061 214 N HA -0.268 4.560 4.740 0.147 0.000 0.193 214 N C 1.504 176.725 175.510 -0.483 0.000 1.030 214 N CA 2.400 55.093 53.050 -0.596 0.000 0.856 214 N CB -0.957 37.337 38.487 -0.322 0.000 1.023 214 N HN 0.278 nan 8.380 nan 0.000 0.424 215 E N 0.147 120.158 120.200 -0.315 0.000 2.072 215 E HA -0.162 4.276 4.350 0.147 0.000 0.191 215 E C 1.972 178.455 176.600 -0.195 0.000 0.985 215 E CA 0.872 57.154 56.400 -0.196 0.000 0.801 215 E CB -0.505 29.146 29.700 -0.082 0.000 0.750 215 E HN 0.501 nan 8.360 nan 0.000 0.452 216 Y N 0.452 120.558 120.300 -0.324 0.000 2.097 216 Y HA -0.224 4.414 4.550 0.146 0.000 0.282 216 Y C 2.151 177.802 175.900 -0.415 0.000 1.152 216 Y CA 2.353 60.299 58.100 -0.257 0.000 1.136 216 Y CB -0.815 37.527 38.460 -0.197 0.000 0.975 216 Y HN 0.108 nan 8.280 nan 0.000 0.498 217 A N 0.624 123.015 122.820 -0.715 0.000 1.917 217 A HA -0.292 4.116 4.320 0.147 0.000 0.219 217 A C 2.331 179.633 177.584 -0.470 0.000 1.182 217 A CA 2.242 53.815 52.037 -0.774 0.000 0.633 217 A CB -0.927 17.392 19.000 -1.135 0.000 0.819 217 A HN 0.592 nan 8.150 nan 0.000 0.448 218 K N -0.557 119.606 120.400 -0.396 0.000 2.002 218 K HA -0.164 4.244 4.320 0.147 0.000 0.209 218 K C 2.316 178.779 176.600 -0.227 0.000 1.048 218 K CA 1.494 57.626 56.287 -0.258 0.000 0.930 218 K CB -0.222 32.154 32.500 -0.208 0.000 0.714 218 K HN 0.454 nan 8.250 nan 0.000 0.438 219 R N -0.166 120.187 120.500 -0.244 0.000 2.096 219 R HA -0.088 4.340 4.340 0.147 0.000 0.235 219 R C 2.256 178.414 176.300 -0.237 0.000 1.127 219 R CA 1.238 57.217 56.100 -0.202 0.000 0.968 219 R CB -0.050 30.150 30.300 -0.167 0.000 0.861 219 R HN 0.312 nan 8.270 nan 0.000 0.440 220 Q N -0.866 118.709 119.800 -0.376 0.000 2.408 220 Q HA 0.101 4.529 4.340 0.147 0.000 0.205 220 Q C 0.994 176.860 176.000 -0.222 0.000 0.919 220 Q CA 0.789 56.389 55.803 -0.339 0.000 0.932 220 Q CB 0.818 29.208 28.738 -0.581 0.000 1.058 220 Q HN 0.537 nan 8.270 nan 0.000 0.517 221 G N 1.791 110.461 108.800 -0.216 0.000 2.221 221 G HA2 -0.300 3.748 3.960 0.147 0.000 0.265 221 G HA3 -0.300 3.748 3.960 0.147 0.000 0.265 221 G C -0.009 174.830 174.900 -0.101 0.000 1.041 221 G CA 0.675 45.691 45.100 -0.139 0.000 0.807 221 G HN 0.227 nan 8.290 nan 0.000 0.502 222 K N -0.494 119.837 120.400 -0.115 0.000 2.245 222 K HA 0.800 5.208 4.320 0.147 0.000 0.234 222 K C 0.382 177.057 176.600 0.124 0.000 1.021 222 K CA -0.049 56.250 56.287 0.020 0.000 0.898 222 K CB 1.578 34.151 32.500 0.122 0.000 1.163 222 K HN 0.526 nan 8.250 nan 0.000 0.459 223 S N -0.640 115.240 115.700 0.300 0.000 2.651 223 S HA 0.304 4.863 4.470 0.147 0.000 0.279 223 S C 0.878 175.841 174.600 0.606 0.000 1.148 223 S CA -0.895 57.582 58.200 0.462 0.000 0.837 223 S CB 0.593 63.934 63.200 0.236 0.000 1.138 223 S HN 0.551 nan 8.310 nan 0.000 0.478 224 L N 0.819 122.341 121.223 0.499 0.000 2.129 224 L HA -0.119 4.309 4.340 0.147 0.000 0.212 224 L C 2.953 179.995 176.870 0.286 0.000 1.087 224 L CA 1.780 56.792 54.840 0.286 0.000 0.757 224 L CB -0.993 41.067 42.059 0.001 0.000 0.896 224 L HN 0.951 nan 8.230 nan 0.000 0.434 225 A N -0.528 122.406 122.820 0.190 0.000 2.070 225 A HA -0.202 4.206 4.320 0.147 0.000 0.220 225 A C 1.742 179.370 177.584 0.073 0.000 1.159 225 A CA 1.630 53.735 52.037 0.114 0.000 0.656 225 A CB -0.384 18.664 19.000 0.080 0.000 0.800 225 A HN 0.392 nan 8.150 nan 0.000 0.453 226 D N -1.385 119.035 120.400 0.033 0.000 2.355 226 D HA 0.089 4.817 4.640 0.147 0.000 0.218 226 D C -0.568 175.521 176.300 -0.352 0.000 1.004 226 D CA 0.437 54.333 54.000 -0.174 0.000 0.880 226 D CB -0.011 40.621 40.800 -0.280 0.000 0.911 226 D HN 0.414 nan 8.370 nan 0.000 0.528 227 F N -0.013 120.004 119.950 0.111 0.000 2.436 227 F HA 0.399 5.015 4.527 0.148 0.000 0.340 227 F C 1.296 177.126 175.800 0.050 0.000 1.113 227 F CA -0.930 57.121 58.000 0.086 0.000 1.022 227 F CB 1.742 40.795 39.000 0.088 0.000 1.128 227 F HN -0.234 nan 8.300 nan 0.000 0.466 228 A N 1.891 124.829 122.820 0.197 0.000 1.929 228 A HA 0.151 4.559 4.320 0.147 0.000 0.216 228 A C 0.883 178.542 177.584 0.124 0.000 1.176 228 A CA 1.403 53.512 52.037 0.121 0.000 0.628 228 A CB -0.125 18.923 19.000 0.081 0.000 0.816 228 A HN 0.579 nan 8.150 nan 0.000 0.444 229 S N -2.506 113.284 115.700 0.150 0.000 2.595 229 S HA 0.605 5.163 4.470 0.147 0.000 0.270 229 S C -1.627 172.994 174.600 0.034 0.000 1.145 229 S CA -0.717 57.538 58.200 0.091 0.000 0.825 229 S CB 0.532 63.762 63.200 0.049 0.000 1.107 229 S HN 0.295 nan 8.310 nan 0.000 0.461 230 L N 1.552 122.774 121.223 -0.001 0.000 2.333 230 L HA 0.769 5.197 4.340 0.147 0.000 0.269 230 L C -0.653 176.163 176.870 -0.091 0.000 1.010 230 L CA -0.883 53.860 54.840 -0.163 0.000 0.818 230 L CB 1.946 43.899 42.059 -0.176 0.000 1.306 230 L HN 0.726 nan 8.230 nan 0.000 0.430 231 C N 1.658 120.767 119.300 -0.319 0.000 2.482 231 C HA 0.760 5.308 4.460 0.147 0.000 0.317 231 C C -0.777 174.035 174.990 -0.296 0.000 1.197 231 C CA -0.523 58.393 59.018 -0.171 0.000 1.432 231 C CB 0.769 28.359 27.740 -0.249 0.000 2.062 231 C HN 0.568 nan 8.230 nan 0.000 0.471 232 F N 2.413 122.307 119.950 -0.095 0.000 2.611 232 F HA 0.437 5.051 4.527 0.146 0.000 0.324 232 F C 0.284 176.076 175.800 -0.013 0.000 1.061 232 F CA -0.694 57.293 58.000 -0.021 0.000 0.954 232 F CB 0.612 39.649 39.000 0.062 0.000 1.301 232 F HN 0.705 nan 8.300 nan 0.000 0.482 233 H N 0.619 119.815 119.070 0.210 0.000 2.848 233 H HA 0.463 5.111 4.556 0.154 0.000 0.341 233 H C -1.233 174.218 175.328 0.205 0.000 1.060 233 H CA -0.216 55.918 56.048 0.143 0.000 1.444 233 H CB 0.612 30.492 29.762 0.198 0.000 1.446 233 H HN 0.287 nan 8.280 nan 0.000 0.583 234 V N 9.465 129.081 119.914 -0.497 0.000 2.305 234 V HA 0.177 4.385 4.120 0.147 0.000 0.275 234 V C -1.612 174.175 176.094 -0.511 0.000 1.020 234 V CA -1.069 60.946 62.300 -0.474 0.000 0.811 234 V CB 1.322 32.996 31.823 -0.248 0.000 1.031 234 V HN 0.862 nan 8.190 nan 0.000 0.439 235 P HA 0.040 nan 4.420 nan 0.000 0.219 235 P C -0.047 177.316 177.300 0.105 0.000 1.154 235 P CA 1.085 64.118 63.100 -0.113 0.000 0.826 235 P CB 0.360 32.057 31.700 -0.004 0.000 0.795 236 F N -3.929 115.896 119.950 -0.207 0.000 2.688 236 F HA 0.409 5.024 4.527 0.146 0.000 0.308 236 F C 1.187 176.880 175.800 -0.177 0.000 1.117 236 F CA -0.684 57.208 58.000 -0.180 0.000 0.976 236 F CB -0.580 38.322 39.000 -0.164 0.000 1.291 236 F HN -0.326 nan 8.300 nan 0.000 0.439 237 T N -1.817 112.704 114.554 -0.056 0.000 2.737 237 T HA -0.181 4.257 4.350 0.147 0.000 0.269 237 T C 1.574 176.232 174.700 -0.071 0.000 1.040 237 T CA 1.982 64.022 62.100 -0.099 0.000 1.142 237 T CB -0.538 68.274 68.868 -0.094 0.000 0.861 237 T HN 0.519 nan 8.240 nan 0.000 0.456 238 K N 0.338 120.723 120.400 -0.025 0.000 2.148 238 K HA 0.146 4.554 4.320 0.147 0.000 0.204 238 K C 2.287 178.684 176.600 -0.337 0.000 1.050 238 K CA 1.252 57.500 56.287 -0.066 0.000 0.942 238 K CB -0.898 31.672 32.500 0.118 0.000 0.724 238 K HN 0.583 nan 8.250 nan 0.000 0.446 239 M N 0.906 120.018 119.600 -0.814 0.000 2.106 239 M HA -0.064 4.504 4.480 0.147 0.000 0.259 239 M C 2.095 177.906 176.300 -0.816 0.000 1.068 239 M CA 2.138 56.801 55.300 -1.062 0.000 1.100 239 M CB -0.915 30.597 32.600 -1.812 0.000 1.351 239 M HN 0.305 nan 8.290 nan 0.000 0.404 240 G N -0.873 107.533 108.800 -0.658 0.000 2.394 240 G HA2 -0.216 3.833 3.960 0.147 0.000 0.215 240 G HA3 -0.216 3.833 3.960 0.147 0.000 0.215 240 G C 1.539 175.764 174.900 -1.125 0.000 1.165 240 G CA 1.095 45.740 45.100 -0.758 0.000 0.784 240 G HN 0.431 nan 8.290 nan 0.000 0.535 241 K N 1.024 120.895 120.400 -0.881 0.000 2.020 241 K HA -0.114 4.294 4.320 0.147 0.000 0.212 241 K C 2.695 178.953 176.600 -0.570 0.000 1.050 241 K CA 1.755 57.551 56.287 -0.819 0.000 0.929 241 K CB -0.511 31.769 32.500 -0.367 0.000 0.714 241 K HN 0.155 nan 8.250 nan 0.000 0.443 242 K N -0.255 119.894 120.400 -0.419 0.000 2.063 242 K HA -0.035 4.373 4.320 0.147 0.000 0.208 242 K C 2.342 178.776 176.600 -0.276 0.000 1.048 242 K CA 1.202 57.319 56.287 -0.282 0.000 0.928 242 K CB -1.109 31.264 32.500 -0.213 0.000 0.713 242 K HN 0.506 nan 8.250 nan 0.000 0.442 243 A N 0.773 123.373 122.820 -0.367 0.000 1.877 243 A HA -0.090 4.318 4.320 0.147 0.000 0.216 243 A C 2.230 179.664 177.584 -0.249 0.000 1.186 243 A CA 1.809 53.700 52.037 -0.243 0.000 0.620 243 A CB -0.590 18.255 19.000 -0.258 0.000 0.822 243 A HN 0.332 nan 8.150 nan 0.000 0.443 244 L N -0.198 120.668 121.223 -0.594 0.000 2.017 244 L HA -0.138 4.290 4.340 0.147 0.000 0.208 244 L C 2.208 178.970 176.870 -0.179 0.000 1.073 244 L CA 2.291 56.915 54.840 -0.359 0.000 0.745 244 L CB -0.611 41.068 42.059 -0.633 0.000 0.894 244 L HN 0.352 nan 8.230 nan 0.000 0.432 245 E N -0.117 119.941 120.200 -0.236 0.000 2.118 245 E HA -0.192 4.246 4.350 0.147 0.000 0.195 245 E C 2.297 178.847 176.600 -0.084 0.000 0.992 245 E CA 1.415 57.726 56.400 -0.147 0.000 0.804 245 E CB -0.515 29.093 29.700 -0.154 0.000 0.741 245 E HN 0.740 nan 8.360 nan 0.000 0.458 246 S N -0.300 115.362 115.700 -0.064 0.000 2.547 246 S HA -0.054 4.504 4.470 0.147 0.000 0.235 246 S C 1.916 176.507 174.600 -0.016 0.000 0.980 246 S CA 1.109 59.293 58.200 -0.026 0.000 0.941 246 S CB -0.441 62.758 63.200 -0.002 0.000 0.763 246 S HN 0.289 nan 8.310 nan 0.000 0.532 247 I N 0.879 121.441 120.570 -0.014 0.000 4.244 247 I HA 0.494 4.752 4.170 0.147 0.000 0.318 247 I C 2.029 178.098 176.117 -0.079 0.000 1.282 247 I CA 0.165 61.428 61.300 -0.062 0.000 1.276 247 I CB -0.921 36.998 38.000 -0.135 0.000 1.183 247 I HN 0.533 nan 8.210 nan 0.000 0.431 248 I N -0.664 119.866 120.570 -0.068 0.000 3.291 248 I HA 0.079 4.337 4.170 0.147 0.000 0.279 248 I C 2.024 178.120 176.117 -0.034 0.000 1.294 248 I CA 1.448 62.712 61.300 -0.059 0.000 1.428 248 I CB -1.496 36.469 38.000 -0.057 0.000 1.070 248 I HN 0.341 nan 8.210 nan 0.000 0.478 249 D N 2.226 122.607 120.400 -0.032 0.000 2.158 249 D HA -0.275 4.453 4.640 0.147 0.000 0.197 249 D C 2.114 178.409 176.300 -0.008 0.000 0.995 249 D CA 2.115 56.103 54.000 -0.020 0.000 0.846 249 D CB -1.311 39.476 40.800 -0.021 0.000 0.941 249 D HN 0.689 nan 8.370 nan 0.000 0.456 250 N N -0.050 118.649 118.700 -0.002 0.000 2.309 250 N HA 0.410 5.239 4.740 0.147 0.000 0.182 250 N C 1.548 177.071 175.510 0.021 0.000 1.018 250 N CA 1.311 54.369 53.050 0.013 0.000 0.876 250 N CB -0.372 38.132 38.487 0.029 0.000 0.972 250 N HN 0.937 nan 8.380 nan 0.000 0.434 251 A N 1.239 124.069 122.820 0.017 0.000 2.346 251 A HA 0.461 4.869 4.320 0.147 0.000 0.252 251 A C 0.206 177.801 177.584 0.019 0.000 1.089 251 A CA 0.157 52.210 52.037 0.026 0.000 0.797 251 A CB -0.014 18.997 19.000 0.020 0.000 1.047 251 A HN 0.696 nan 8.150 nan 0.000 0.494 252 D N -0.390 120.025 120.400 0.025 0.000 2.377 252 D HA 0.184 4.912 4.640 0.147 0.000 0.245 252 D C 0.569 176.879 176.300 0.015 0.000 1.196 252 D CA -0.043 53.969 54.000 0.019 0.000 0.962 252 D CB 0.251 41.065 40.800 0.022 0.000 1.127 252 D HN 0.587 nan 8.370 nan 0.000 0.471 253 E N -0.917 119.291 120.200 0.012 0.000 2.110 253 E HA -0.206 4.232 4.350 0.147 0.000 0.193 253 E C 1.728 178.336 176.600 0.014 0.000 0.988 253 E CA 1.597 58.003 56.400 0.010 0.000 0.804 253 E CB -0.130 29.574 29.700 0.008 0.000 0.745 253 E HN 0.623 nan 8.360 nan 0.000 0.458 254 T N -0.523 114.042 114.554 0.018 0.000 2.821 254 T HA -0.121 4.318 4.350 0.147 0.000 0.267 254 T C 1.945 176.662 174.700 0.028 0.000 1.046 254 T CA 1.750 63.863 62.100 0.022 0.000 1.139 254 T CB -0.229 68.653 68.868 0.023 0.000 0.871 254 T HN 0.103 nan 8.240 nan 0.000 0.454 255 T N 1.946 116.518 114.554 0.031 0.000 2.812 255 T HA -0.046 4.392 4.350 0.147 0.000 0.264 255 T C 2.107 176.825 174.700 0.030 0.000 1.042 255 T CA 1.205 63.329 62.100 0.040 0.000 1.140 255 T CB -0.254 68.643 68.868 0.048 0.000 0.870 255 T HN 0.532 nan 8.240 nan 0.000 0.445 256 Q N 0.674 120.484 119.800 0.017 0.000 2.084 256 Q HA -0.153 4.275 4.340 0.147 0.000 0.202 256 Q C 2.382 178.387 176.000 0.008 0.000 0.978 256 Q CA 1.379 57.184 55.803 0.004 0.000 0.844 256 Q CB -0.151 28.585 28.738 -0.004 0.000 0.898 256 Q HN 0.615 nan 8.270 nan 0.000 0.426 257 E N 1.105 121.314 120.200 0.014 0.000 2.047 257 E HA -0.225 4.213 4.350 0.147 0.000 0.191 257 E C 2.136 178.752 176.600 0.026 0.000 0.987 257 E CA 0.812 57.221 56.400 0.016 0.000 0.799 257 E CB 0.049 29.758 29.700 0.016 0.000 0.752 257 E HN 0.169 nan 8.360 nan 0.000 0.449 258 R N 0.363 120.883 120.500 0.033 0.000 2.070 258 R HA -0.124 4.304 4.340 0.147 0.000 0.233 258 R C 2.469 178.801 176.300 0.054 0.000 1.137 258 R CA 1.517 57.643 56.100 0.044 0.000 0.945 258 R CB -0.268 30.062 30.300 0.050 0.000 0.845 258 R HN 0.245 nan 8.270 nan 0.000 0.430 259 L N -0.047 121.209 121.223 0.055 0.000 2.201 259 L HA -0.066 4.362 4.340 0.147 0.000 0.212 259 L C 2.641 179.557 176.870 0.077 0.000 1.105 259 L CA 1.068 55.949 54.840 0.069 0.000 0.775 259 L CB -0.350 41.741 42.059 0.053 0.000 0.913 259 L HN 0.208 nan 8.230 nan 0.000 0.440 260 R N -0.605 119.922 120.500 0.045 0.000 2.090 260 R HA -0.106 4.322 4.340 0.147 0.000 0.228 260 R C 2.679 179.028 176.300 0.082 0.000 1.110 260 R CA 1.383 57.510 56.100 0.044 0.000 0.973 260 R CB -0.225 30.079 30.300 0.007 0.000 0.869 260 R HN 0.208 nan 8.270 nan 0.000 0.440 261 S N -0.239 115.497 115.700 0.059 0.000 2.371 261 S HA -0.061 4.497 4.470 0.147 0.000 0.224 261 S C 2.073 176.701 174.600 0.048 0.000 1.029 261 S CA 1.289 59.517 58.200 0.047 0.000 0.978 261 S CB -0.299 62.921 63.200 0.034 0.000 0.833 261 S HN 0.478 nan 8.310 nan 0.000 0.466 262 G N -0.270 108.567 108.800 0.062 0.000 2.442 262 G HA2 -0.231 3.817 3.960 0.147 0.000 0.219 262 G HA3 -0.231 3.817 3.960 0.147 0.000 0.219 262 G C 1.312 176.239 174.900 0.044 0.000 1.141 262 G CA 1.045 46.175 45.100 0.049 0.000 0.763 262 G HN 0.620 nan 8.290 nan 0.000 0.554 263 Y N 1.612 121.900 120.300 -0.020 0.000 2.165 263 Y HA -0.119 4.519 4.550 0.146 0.000 0.286 263 Y C 2.789 178.648 175.900 -0.068 0.000 1.155 263 Y CA 1.973 60.049 58.100 -0.040 0.000 1.164 263 Y CB 0.044 38.461 38.460 -0.072 0.000 0.978 263 Y HN 0.171 nan 8.280 nan 0.000 0.513 264 E N 0.176 120.338 120.200 -0.064 0.000 2.110 264 E HA -0.195 4.243 4.350 0.147 0.000 0.193 264 E C 1.781 178.275 176.600 -0.176 0.000 0.988 264 E CA 1.423 57.744 56.400 -0.132 0.000 0.804 264 E CB -0.365 29.322 29.700 -0.022 0.000 0.745 264 E HN 0.616 nan 8.360 nan 0.000 0.458 265 D N 0.435 120.755 120.400 -0.134 0.000 2.183 265 D HA -0.050 4.679 4.640 0.147 0.000 0.203 265 D C 1.812 177.973 176.300 -0.232 0.000 0.969 265 D CA 1.156 55.071 54.000 -0.141 0.000 0.842 265 D CB -0.079 40.669 40.800 -0.086 0.000 0.957 265 D HN 0.131 nan 8.370 nan 0.000 0.484 266 A N 0.803 123.462 122.820 -0.269 0.000 1.930 266 A HA -0.113 4.296 4.320 0.147 0.000 0.217 266 A C 2.187 179.537 177.584 -0.389 0.000 1.175 266 A CA 1.586 53.434 52.037 -0.315 0.000 0.627 266 A CB -0.379 18.453 19.000 -0.280 0.000 0.815 266 A HN 0.239 nan 8.150 nan 0.000 0.443 267 V N -2.692 116.931 119.914 -0.485 0.000 3.542 267 V HA 0.128 4.336 4.120 0.147 0.000 0.296 267 V C 1.244 177.192 176.094 -0.244 0.000 1.364 267 V CA 1.122 63.176 62.300 -0.411 0.000 1.118 267 V CB -0.350 31.136 31.823 -0.561 0.000 0.972 267 V HN 0.395 nan 8.190 nan 0.000 0.430 268 D N 0.645 120.930 120.400 -0.192 0.000 2.104 268 D HA -0.235 4.494 4.640 0.147 0.000 0.194 268 D C 1.841 178.272 176.300 0.219 0.000 0.994 268 D CA 2.130 56.126 54.000 -0.007 0.000 0.830 268 D CB -0.110 40.681 40.800 -0.015 0.000 0.959 268 D HN 0.478 nan 8.370 nan 0.000 0.452 269 Y N 0.480 120.760 120.300 -0.033 0.000 2.220 269 Y HA 0.003 4.640 4.550 0.145 0.000 0.291 269 Y C 2.163 178.016 175.900 -0.079 0.000 1.129 269 Y CA 0.926 59.014 58.100 -0.020 0.000 1.161 269 Y CB -1.185 37.161 38.460 -0.189 0.000 0.997 269 Y HN 0.061 nan 8.280 nan 0.000 0.522 270 N N 0.195 118.889 118.700 -0.010 0.000 2.272 270 N HA -0.168 4.660 4.740 0.147 0.000 0.185 270 N C 1.875 177.302 175.510 -0.138 0.000 1.014 270 N CA 1.073 54.063 53.050 -0.100 0.000 0.870 270 N CB -0.369 38.026 38.487 -0.152 0.000 0.975 270 N HN 0.249 nan 8.380 nan 0.000 0.433 271 R N -0.126 120.243 120.500 -0.218 0.000 2.152 271 R HA -0.100 4.328 4.340 0.147 0.000 0.232 271 R C 0.461 176.421 176.300 -0.567 0.000 1.117 271 R CA 1.207 57.049 56.100 -0.430 0.000 0.981 271 R CB -0.075 29.854 30.300 -0.618 0.000 0.870 271 R HN 0.342 nan 8.270 nan 0.000 0.451 272 Y N -1.300 118.956 120.300 -0.073 0.000 2.524 272 Y HA 0.195 4.833 4.550 0.146 0.000 0.266 272 Y C 1.077 176.907 175.900 -0.117 0.000 1.180 272 Y CA -0.432 57.600 58.100 -0.115 0.000 1.244 272 Y CB 0.987 39.356 38.460 -0.151 0.000 1.125 272 Y HN -0.132 nan 8.280 nan 0.000 0.524 273 V N -2.062 117.843 119.914 -0.015 0.000 3.102 273 V HA 0.645 4.853 4.120 0.147 0.000 0.225 273 V C 1.018 177.086 176.094 -0.044 0.000 1.301 273 V CA 0.521 62.808 62.300 -0.021 0.000 1.308 273 V CB 0.423 32.226 31.823 -0.032 0.000 1.129 273 V HN 0.366 nan 8.190 nan 0.000 0.502 274 G N 1.098 109.859 108.800 -0.066 0.000 2.483 274 G HA2 -0.130 3.918 3.960 0.147 0.000 0.521 274 G HA3 -0.130 3.918 3.960 0.147 0.000 0.521 274 G C -0.878 173.993 174.900 -0.050 0.000 1.278 274 G CA -0.132 44.930 45.100 -0.063 0.000 0.965 274 G HN 0.440 nan 8.290 nan 0.000 0.504 275 N N 0.404 119.087 118.700 -0.029 0.000 2.475 275 N HA 0.405 5.234 4.740 0.147 0.000 0.267 275 N C 1.162 176.611 175.510 -0.102 0.000 1.169 275 N CA 0.137 53.177 53.050 -0.018 0.000 0.947 275 N CB 0.304 38.833 38.487 0.070 0.000 1.061 275 N HN 1.096 nan 8.380 nan 0.000 0.466 276 I N 1.127 121.679 120.570 -0.029 0.000 3.569 276 I HA 0.236 4.494 4.170 0.147 0.000 0.334 276 I C -0.212 175.980 176.117 0.125 0.000 1.570 276 I CA -0.643 60.639 61.300 -0.031 0.000 1.082 276 I CB -0.303 37.718 38.000 0.035 0.000 1.323 276 I HN 0.238 nan 8.210 nan 0.000 0.489 277 Y N 1.440 121.848 120.300 0.180 0.000 2.775 277 Y HA -0.485 4.155 4.550 0.151 0.000 0.474 277 Y C 2.644 178.640 175.900 0.160 0.000 1.110 277 Y CA 2.366 60.572 58.100 0.178 0.000 2.835 277 Y CB -1.976 36.551 38.460 0.112 0.000 1.133 277 Y HN 0.517 nan 8.280 nan 0.000 0.613 278 T N -1.883 112.858 114.554 0.311 0.000 2.803 278 T HA -0.051 4.388 4.350 0.147 0.000 0.269 278 T C 1.892 176.747 174.700 0.258 0.000 1.052 278 T CA 1.834 64.052 62.100 0.196 0.000 1.136 278 T CB -1.082 67.858 68.868 0.119 0.000 0.864 278 T HN 0.794 nan 8.240 nan 0.000 0.467 279 G N 0.250 109.197 108.800 0.245 0.000 2.777 279 G HA2 0.084 4.133 3.960 0.147 0.000 0.211 279 G HA3 0.084 4.133 3.960 0.147 0.000 0.211 279 G C 1.676 176.700 174.900 0.207 0.000 1.149 279 G CA 0.458 45.706 45.100 0.246 0.000 0.785 279 G HN 0.519 nan 8.290 nan 0.000 0.536 280 S N 0.588 116.411 115.700 0.204 0.000 2.359 280 S HA -0.190 4.368 4.470 0.147 0.000 0.223 280 S C 2.188 176.798 174.600 0.017 0.000 1.039 280 S CA 1.433 59.700 58.200 0.112 0.000 1.042 280 S CB -0.337 62.962 63.200 0.165 0.000 0.915 280 S HN 0.334 nan 8.310 nan 0.000 0.439 281 L N 0.713 121.945 121.223 0.015 0.000 2.042 281 L HA -0.109 4.319 4.340 0.147 0.000 0.210 281 L C 1.860 178.455 176.870 -0.458 0.000 1.076 281 L CA 1.858 56.536 54.840 -0.270 0.000 0.749 281 L CB -0.886 40.879 42.059 -0.491 0.000 0.893 281 L HN 0.310 nan 8.230 nan 0.000 0.432 282 Y N -1.421 118.888 120.300 0.016 0.000 2.457 282 Y HA -0.067 4.573 4.550 0.149 0.000 0.292 282 Y C 2.174 178.049 175.900 -0.042 0.000 1.125 282 Y CA 0.986 59.085 58.100 -0.001 0.000 1.254 282 Y CB -0.461 38.013 38.460 0.023 0.000 1.012 282 Y HN 0.273 nan 8.280 nan 0.000 0.555 283 L N -0.993 120.224 121.223 -0.009 0.000 2.109 283 L HA -0.094 4.335 4.340 0.147 0.000 0.207 283 L C 2.433 179.186 176.870 -0.195 0.000 1.086 283 L CA 1.760 56.499 54.840 -0.168 0.000 0.760 283 L CB -1.025 40.889 42.059 -0.242 0.000 0.910 283 L HN 0.111 nan 8.230 nan 0.000 0.437 284 S N -0.827 114.766 115.700 -0.178 0.000 2.382 284 S HA -0.161 4.397 4.470 0.147 0.000 0.228 284 S C 2.011 176.491 174.600 -0.201 0.000 1.027 284 S CA 1.462 59.535 58.200 -0.212 0.000 0.991 284 S CB -0.524 62.560 63.200 -0.194 0.000 0.823 284 S HN 0.468 nan 8.310 nan 0.000 0.469 285 L N 1.621 122.749 121.223 -0.158 0.000 2.083 285 L HA 0.076 4.504 4.340 0.147 0.000 0.209 285 L C 1.971 178.802 176.870 -0.064 0.000 1.083 285 L CA 1.678 56.455 54.840 -0.106 0.000 0.752 285 L CB -0.602 41.430 42.059 -0.045 0.000 0.899 285 L HN 0.408 nan 8.230 nan 0.000 0.433 286 I N -1.500 119.041 120.570 -0.048 0.000 2.252 286 I HA -0.273 3.986 4.170 0.147 0.000 0.245 286 I C 2.632 178.658 176.117 -0.151 0.000 1.102 286 I CA 1.378 62.679 61.300 0.002 0.000 1.385 286 I CB -0.475 37.555 38.000 0.049 0.000 1.064 286 I HN 0.305 nan 8.210 nan 0.000 0.414 287 S N 0.964 116.428 115.700 -0.395 0.000 2.368 287 S HA -0.191 4.368 4.470 0.147 0.000 0.225 287 S C 2.000 176.338 174.600 -0.436 0.000 1.030 287 S CA 1.402 59.112 58.200 -0.816 0.000 0.999 287 S CB -0.299 62.445 63.200 -0.760 0.000 0.844 287 S HN 0.328 nan 8.310 nan 0.000 0.459 288 L N 1.689 122.758 121.223 -0.256 0.000 2.017 288 L HA 0.080 4.508 4.340 0.147 0.000 0.208 288 L C 2.100 178.937 176.870 -0.056 0.000 1.073 288 L CA 1.711 56.463 54.840 -0.147 0.000 0.745 288 L CB -0.729 41.259 42.059 -0.117 0.000 0.894 288 L HN 0.378 nan 8.230 nan 0.000 0.432 289 L N -0.785 120.433 121.223 -0.009 0.000 2.083 289 L HA -0.195 4.233 4.340 0.147 0.000 0.209 289 L C 2.433 179.413 176.870 0.184 0.000 1.083 289 L CA 1.571 56.492 54.840 0.135 0.000 0.752 289 L CB -0.531 41.637 42.059 0.182 0.000 0.899 289 L HN 0.401 nan 8.230 nan 0.000 0.433 290 E N -0.644 119.606 120.200 0.083 0.000 2.140 290 E HA -0.055 4.383 4.350 0.147 0.000 0.191 290 E C 1.658 178.286 176.600 0.045 0.000 0.973 290 E CA 0.343 56.804 56.400 0.103 0.000 0.829 290 E CB 0.076 29.893 29.700 0.196 0.000 0.781 290 E HN 0.458 nan 8.360 nan 0.000 0.466 291 N N 0.782 119.454 118.700 -0.047 0.000 2.416 291 N HA -0.012 4.816 4.740 0.147 0.000 0.177 291 N C 0.624 176.132 175.510 -0.004 0.000 1.036 291 N CA 0.359 53.387 53.050 -0.036 0.000 0.901 291 N CB 0.387 38.808 38.487 -0.110 0.000 0.976 291 N HN 0.017 nan 8.380 nan 0.000 0.444 292 R N 0.664 121.171 120.500 0.011 0.000 2.758 292 R HA 0.179 4.607 4.340 0.147 0.000 0.265 292 R C -0.993 175.358 176.300 0.084 0.000 1.016 292 R CA -0.433 55.689 56.100 0.037 0.000 1.040 292 R CB 0.978 31.294 30.300 0.026 0.000 1.152 292 R HN -0.135 nan 8.270 nan 0.000 0.503 293 D N 3.476 123.926 120.400 0.084 0.000 3.088 293 D HA 0.167 4.895 4.640 0.147 0.000 0.310 293 D C -0.256 176.129 176.300 0.140 0.000 1.351 293 D CA -0.086 53.980 54.000 0.110 0.000 0.921 293 D CB 0.381 41.221 40.800 0.066 0.000 1.045 293 D HN 0.319 nan 8.370 nan 0.000 0.504 294 L N 0.822 122.153 121.223 0.179 0.000 2.461 294 L HA 0.045 4.473 4.340 0.147 0.000 0.272 294 L C 1.100 178.098 176.870 0.213 0.000 1.197 294 L CA 0.032 54.956 54.840 0.139 0.000 0.836 294 L CB 0.517 42.611 42.059 0.059 0.000 1.105 294 L HN -0.070 nan 8.230 nan 0.000 0.477 295 Q N 1.344 121.228 119.800 0.140 0.000 2.205 295 Q HA 0.492 4.920 4.340 0.147 0.000 0.249 295 Q C -0.171 175.907 176.000 0.130 0.000 0.948 295 Q CA -0.697 55.202 55.803 0.159 0.000 0.895 295 Q CB 1.759 30.557 28.738 0.100 0.000 1.249 295 Q HN 0.718 nan 8.270 nan 0.000 0.458 296 A N 0.010 122.926 122.820 0.159 0.000 2.520 296 A HA 0.384 4.792 4.320 0.147 0.000 0.235 296 A C 1.205 178.825 177.584 0.060 0.000 1.065 296 A CA 1.056 53.160 52.037 0.113 0.000 0.764 296 A CB -0.543 18.535 19.000 0.129 0.000 1.002 296 A HN 0.997 nan 8.150 nan 0.000 0.502 297 G N 0.568 109.390 108.800 0.035 0.000 2.267 297 G HA2 -0.234 3.814 3.960 0.147 0.000 0.257 297 G HA3 -0.234 3.814 3.960 0.147 0.000 0.257 297 G C 0.196 175.107 174.900 0.018 0.000 0.998 297 G CA 0.624 45.741 45.100 0.027 0.000 0.620 297 G HN 0.915 nan 8.290 nan 0.000 0.529 298 E N 1.025 121.234 120.200 0.016 0.000 2.383 298 E HA 0.455 4.893 4.350 0.147 0.000 0.264 298 E C -0.180 176.429 176.600 0.014 0.000 1.050 298 E CA 0.382 56.792 56.400 0.016 0.000 0.896 298 E CB 0.639 30.354 29.700 0.024 0.000 0.982 298 E HN 0.192 nan 8.360 nan 0.000 0.424 299 T N 2.583 117.158 114.554 0.034 0.000 2.824 299 T HA 0.466 4.904 4.350 0.147 0.000 0.280 299 T C 0.080 174.896 174.700 0.194 0.000 0.995 299 T CA -0.524 61.626 62.100 0.083 0.000 1.009 299 T CB 0.596 69.488 68.868 0.040 0.000 0.955 299 T HN 0.251 nan 8.240 nan 0.000 0.452 300 I N 1.923 122.598 120.570 0.174 0.000 2.412 300 I HA 0.536 4.794 4.170 0.147 0.000 0.296 300 I C 0.789 176.945 176.117 0.064 0.000 0.987 300 I CA -0.789 60.582 61.300 0.117 0.000 1.180 300 I CB 1.668 39.649 38.000 -0.032 0.000 1.340 300 I HN 0.699 nan 8.210 nan 0.000 0.455 301 G N 6.621 115.307 108.800 -0.189 0.000 2.335 301 G HA2 0.674 4.722 3.960 0.147 0.000 0.316 301 G HA3 0.674 4.722 3.960 0.147 0.000 0.316 301 G C -1.058 173.260 174.900 -0.970 0.000 1.129 301 G CA -0.311 44.313 45.100 -0.793 0.000 0.899 301 G HN 0.318 nan 8.290 nan 0.000 0.448 302 L N 1.840 122.232 121.223 -1.385 0.000 2.365 302 L HA 0.594 5.022 4.340 0.147 0.000 0.273 302 L C -0.794 175.381 176.870 -1.159 0.000 1.000 302 L CA -0.824 53.294 54.840 -1.203 0.000 0.819 302 L CB 2.165 43.482 42.059 -1.237 0.000 1.284 302 L HN 0.493 nan 8.230 nan 0.000 0.418 303 F N 1.957 121.428 119.950 -0.799 0.000 2.477 303 F HA 0.683 5.304 4.527 0.155 0.000 0.335 303 F C -0.143 175.578 175.800 -0.132 0.000 1.130 303 F CA -0.471 57.329 58.000 -0.333 0.000 0.948 303 F CB 1.836 40.744 39.000 -0.153 0.000 1.154 303 F HN 0.400 nan 8.300 nan 0.000 0.439 304 S N 6.087 121.353 115.700 -0.724 0.000 2.475 304 S HA 0.600 5.159 4.470 0.147 0.000 0.298 304 S C -1.726 172.410 174.600 -0.773 0.000 1.119 304 S CA -0.274 57.637 58.200 -0.480 0.000 1.085 304 S CB 0.613 63.814 63.200 0.002 0.000 1.028 304 S HN 0.654 nan 8.310 nan 0.000 0.489 305 Y N 2.201 122.131 120.300 -0.617 0.000 2.512 305 Y HA 0.674 5.319 4.550 0.158 0.000 0.348 305 Y C -0.208 175.535 175.900 -0.261 0.000 0.990 305 Y CA -0.476 57.351 58.100 -0.455 0.000 1.033 305 Y CB 1.972 40.216 38.460 -0.361 0.000 1.259 305 Y HN 0.795 nan 8.280 nan 0.000 0.461 306 G N 2.728 110.878 108.800 -1.082 0.000 2.732 306 G HA2 0.450 4.498 3.960 0.147 0.000 0.295 306 G HA3 0.450 4.498 3.960 0.147 0.000 0.295 306 G C -1.405 172.888 174.900 -1.013 0.000 1.456 306 G CA -0.777 43.876 45.100 -0.745 0.000 1.050 306 G HN 0.665 nan 8.290 nan 0.000 0.525 307 S N -0.233 115.150 115.700 -0.529 0.000 2.566 307 S HA 0.498 5.057 4.470 0.147 0.000 0.280 307 S C 1.472 176.019 174.600 -0.088 0.000 1.343 307 S CA 1.399 59.534 58.200 -0.109 0.000 1.036 307 S CB 1.168 64.516 63.200 0.246 0.000 0.866 307 S HN 1.982 nan 8.310 nan 0.000 0.526 308 G N 0.903 109.682 108.800 -0.036 0.000 3.033 308 G HA2 -0.118 3.930 3.960 0.147 0.000 0.196 308 G HA3 -0.118 3.930 3.960 0.147 0.000 0.196 308 G C -0.032 174.732 174.900 -0.227 0.000 1.078 308 G CA 0.128 45.133 45.100 -0.159 0.000 0.805 308 G HN 1.405 nan 8.290 nan 0.000 0.472 309 S N -0.918 114.677 115.700 -0.176 0.000 2.588 309 S HA 0.845 5.403 4.470 0.147 0.000 0.275 309 S C -1.202 173.237 174.600 -0.268 0.000 1.130 309 S CA -0.231 57.845 58.200 -0.206 0.000 0.855 309 S CB 2.892 66.096 63.200 0.005 0.000 1.116 309 S HN 1.239 nan 8.310 nan 0.000 0.472 310 V N 0.798 120.453 119.914 -0.431 0.000 2.686 310 V HA 0.840 5.049 4.120 0.147 0.000 0.306 310 V C 0.426 176.232 176.094 -0.480 0.000 1.065 310 V CA -0.076 61.921 62.300 -0.505 0.000 0.894 310 V CB 1.698 33.020 31.823 -0.835 0.000 1.004 310 V HN 1.315 nan 8.190 nan 0.000 0.424 311 G N 2.420 111.143 108.800 -0.128 0.000 2.533 311 G HA2 0.801 4.849 3.960 0.147 0.000 0.304 311 G HA3 0.801 4.849 3.960 0.147 0.000 0.304 311 G C -1.522 173.514 174.900 0.228 0.000 1.263 311 G CA -0.454 44.747 45.100 0.169 0.000 0.964 311 G HN 0.696 nan 8.290 nan 0.000 0.479 312 E N -0.064 120.320 120.200 0.305 0.000 2.321 312 E HA 0.485 4.923 4.350 0.147 0.000 0.281 312 E C -2.174 174.736 176.600 0.517 0.000 0.910 312 E CA -0.714 55.949 56.400 0.438 0.000 0.770 312 E CB 2.298 32.295 29.700 0.496 0.000 1.225 312 E HN 0.289 nan 8.360 nan 0.000 0.417 313 F N 5.583 125.764 119.950 0.385 0.000 2.493 313 F HA 0.575 5.191 4.527 0.148 0.000 0.329 313 F C -1.508 174.383 175.800 0.150 0.000 1.126 313 F CA -0.287 57.829 58.000 0.194 0.000 0.937 313 F CB 0.874 39.938 39.000 0.106 0.000 1.146 313 F HN 0.485 nan 8.300 nan 0.000 0.442 314 Y N 1.856 121.892 120.300 -0.439 0.000 2.689 314 Y HA 0.791 5.431 4.550 0.149 0.000 0.333 314 Y C -1.199 174.500 175.900 -0.335 0.000 1.190 314 Y CA -1.225 56.784 58.100 -0.152 0.000 1.063 314 Y CB 0.921 39.383 38.460 0.003 0.000 1.294 314 Y HN 0.524 nan 8.280 nan 0.000 0.466 315 S N 1.041 116.869 115.700 0.213 0.000 2.634 315 S HA 0.992 5.550 4.470 0.147 0.000 0.296 315 S C -1.068 173.684 174.600 0.254 0.000 1.104 315 S CA -0.268 58.042 58.200 0.183 0.000 0.920 315 S CB 1.758 65.255 63.200 0.495 0.000 1.111 315 S HN 1.680 nan 8.310 nan 0.000 0.493 316 A N 0.917 123.836 122.820 0.165 0.000 2.515 316 A HA 0.773 5.181 4.320 0.147 0.000 0.298 316 A C -0.619 177.015 177.584 0.083 0.000 1.059 316 A CA -0.775 51.343 52.037 0.135 0.000 0.698 316 A CB 1.591 20.665 19.000 0.122 0.000 1.289 316 A HN 0.803 nan 8.150 nan 0.000 0.404 317 T N 2.462 117.049 114.554 0.056 0.000 2.792 317 T HA 0.496 4.934 4.350 0.147 0.000 0.280 317 T C -0.014 174.671 174.700 -0.024 0.000 0.990 317 T CA -0.231 61.883 62.100 0.023 0.000 0.960 317 T CB 0.583 69.473 68.868 0.037 0.000 0.939 317 T HN 0.490 nan 8.240 nan 0.000 0.439 318 L N 3.150 124.323 121.223 -0.082 0.000 2.490 318 L HA 0.204 4.633 4.340 0.147 0.000 0.274 318 L C 0.147 176.984 176.870 -0.055 0.000 1.201 318 L CA -0.221 54.510 54.840 -0.181 0.000 0.869 318 L CB 0.350 42.199 42.059 -0.350 0.000 1.123 318 L HN 0.342 nan 8.230 nan 0.000 0.484 319 V N 3.042 122.951 119.914 -0.008 0.000 2.481 319 V HA 0.137 4.345 4.120 0.147 0.000 0.286 319 V C 0.450 176.668 176.094 0.207 0.000 1.042 319 V CA -0.810 61.542 62.300 0.087 0.000 0.928 319 V CB 1.442 33.308 31.823 0.071 0.000 0.986 319 V HN 0.643 nan 8.190 nan 0.000 0.462 320 E N 3.028 123.327 120.200 0.165 0.000 2.529 320 E HA 0.051 4.489 4.350 0.147 0.000 0.259 320 E C 1.208 177.929 176.600 0.202 0.000 0.966 320 E CA 1.259 57.767 56.400 0.181 0.000 0.937 320 E CB 0.597 30.365 29.700 0.114 0.000 0.923 320 E HN 1.091 nan 8.360 nan 0.000 0.468 321 G N 4.655 113.567 108.800 0.186 0.000 2.159 321 G HA2 -0.393 3.655 3.960 0.147 0.000 0.256 321 G HA3 -0.393 3.655 3.960 0.147 0.000 0.256 321 G C 0.641 175.655 174.900 0.190 0.000 0.977 321 G CA 0.811 45.989 45.100 0.130 0.000 0.652 321 G HN 0.748 nan 8.290 nan 0.000 0.531 322 Y N 0.404 120.809 120.300 0.174 0.000 2.241 322 Y HA 0.004 4.642 4.550 0.147 0.000 0.286 322 Y C 2.367 178.383 175.900 0.192 0.000 1.166 322 Y CA 1.608 59.831 58.100 0.206 0.000 1.203 322 Y CB -0.426 38.105 38.460 0.118 0.000 0.977 322 Y HN 0.191 nan 8.280 nan 0.000 0.529 323 K N 0.729 120.682 120.400 -0.745 0.000 2.113 323 K HA -0.173 4.235 4.320 0.147 0.000 0.208 323 K C 1.222 177.707 176.600 -0.191 0.000 1.047 323 K CA 1.606 57.583 56.287 -0.516 0.000 0.928 323 K CB -0.581 31.612 32.500 -0.513 0.000 0.716 323 K HN 0.548 nan 8.250 nan 0.000 0.446 324 D N -0.192 120.104 120.400 -0.174 0.000 2.378 324 D HA -0.070 4.659 4.640 0.147 0.000 0.227 324 D C 0.717 176.791 176.300 -0.377 0.000 1.012 324 D CA 0.750 54.599 54.000 -0.251 0.000 0.905 324 D CB -0.030 40.590 40.800 -0.300 0.000 0.895 324 D HN 0.405 nan 8.370 nan 0.000 0.532 325 H N -1.015 118.064 119.070 0.013 0.000 2.592 325 H HA 0.321 4.966 4.556 0.147 0.000 0.279 325 H C 0.198 175.574 175.328 0.079 0.000 1.089 325 H CA -0.135 55.945 56.048 0.054 0.000 1.150 325 H CB 0.681 30.494 29.762 0.085 0.000 1.575 325 H HN -0.063 nan 8.280 nan 0.000 0.547 326 L N -0.029 121.272 121.223 0.131 0.000 2.334 326 L HA 0.313 4.741 4.340 0.147 0.000 0.272 326 L C -0.241 176.651 176.870 0.037 0.000 1.020 326 L CA -0.657 54.276 54.840 0.154 0.000 0.812 326 L CB 2.075 44.254 42.059 0.200 0.000 1.264 326 L HN -0.044 nan 8.230 nan 0.000 0.439 327 D N 0.073 120.440 120.400 -0.055 0.000 2.736 327 D HA 0.076 4.804 4.640 0.147 0.000 0.293 327 D C 0.780 176.846 176.300 -0.390 0.000 1.241 327 D CA -0.242 53.593 54.000 -0.275 0.000 0.965 327 D CB 1.344 41.907 40.800 -0.396 0.000 0.992 327 D HN 0.639 nan 8.370 nan 0.000 0.510 328 Q N 0.965 120.733 119.800 -0.055 0.000 2.096 328 Q HA -0.235 4.193 4.340 0.147 0.000 0.204 328 Q C 2.396 178.412 176.000 0.026 0.000 0.982 328 Q CA 1.862 57.727 55.803 0.104 0.000 0.850 328 Q CB -0.096 28.716 28.738 0.124 0.000 0.901 328 Q HN 0.566 nan 8.270 nan 0.000 0.422 329 A N 0.883 123.676 122.820 -0.045 0.000 1.851 329 A HA -0.202 4.206 4.320 0.147 0.000 0.216 329 A C 2.321 179.855 177.584 -0.085 0.000 1.195 329 A CA 2.038 54.044 52.037 -0.052 0.000 0.622 329 A CB -1.286 nan 19.000 nan 0.000 0.831 329 A HN 0.569 nan 8.150 nan 0.000 0.444 330 A N -0.618 122.109 122.820 -0.156 0.000 1.892 330 A HA -0.258 4.150 4.320 0.147 0.000 0.218 330 A C 1.931 179.433 177.584 -0.136 0.000 1.188 330 A CA 2.039 53.972 52.037 -0.173 0.000 0.631 330 A CB -1.222 nan 19.000 nan 0.000 0.822 330 A HN 0.791 nan 8.150 nan 0.000 0.447 331 H N -0.650 118.372 119.070 -0.079 0.000 2.293 331 H HA -0.081 4.564 4.556 0.148 0.000 0.300 331 H C 2.624 177.849 175.328 -0.171 0.000 1.082 331 H CA 1.911 57.884 56.048 -0.124 0.000 1.308 331 H CB 0.004 29.841 29.762 0.125 0.000 1.375 331 H HN 0.560 nan 8.280 nan 0.000 0.495 332 K N 1.329 121.733 120.400 0.007 0.000 2.063 332 K HA -0.061 4.347 4.320 0.147 0.000 0.208 332 K C 2.358 178.898 176.600 -0.101 0.000 1.048 332 K CA 1.335 57.578 56.287 -0.074 0.000 0.928 332 K CB -1.256 31.237 32.500 -0.012 0.000 0.713 332 K HN 0.441 nan 8.250 nan 0.000 0.442 333 A N 0.572 123.345 122.820 -0.078 0.000 1.902 333 A HA 0.070 4.478 4.320 0.147 0.000 0.217 333 A C 2.407 179.934 177.584 -0.096 0.000 1.181 333 A CA 1.674 53.663 52.037 -0.081 0.000 0.623 333 A CB -0.466 18.493 19.000 -0.069 0.000 0.818 333 A HN 0.592 nan 8.150 nan 0.000 0.443 334 L N -0.175 120.981 121.223 -0.111 0.000 2.043 334 L HA -0.182 4.247 4.340 0.147 0.000 0.212 334 L C 2.281 179.067 176.870 -0.139 0.000 1.075 334 L CA 1.863 56.620 54.840 -0.139 0.000 0.752 334 L CB -0.430 41.495 42.059 -0.223 0.000 0.891 334 L HN 0.430 nan 8.230 nan 0.000 0.432 335 L N -1.350 119.784 121.223 -0.147 0.000 2.044 335 L HA -0.186 4.243 4.340 0.147 0.000 0.205 335 L C 2.373 179.122 176.870 -0.202 0.000 1.075 335 L CA 1.442 56.177 54.840 -0.176 0.000 0.747 335 L CB -0.935 40.986 42.059 -0.230 0.000 0.903 335 L HN 0.242 nan 8.230 nan 0.000 0.435 336 N N -0.070 118.520 118.700 -0.182 0.000 2.142 336 N HA -0.121 4.707 4.740 0.147 0.000 0.186 336 N C 1.360 176.825 175.510 -0.076 0.000 1.023 336 N CA 1.128 54.088 53.050 -0.151 0.000 0.852 336 N CB -0.617 37.792 38.487 -0.129 0.000 0.998 336 N HN 0.445 nan 8.380 nan 0.000 0.424 337 N N 0.615 119.277 118.700 -0.063 0.000 2.575 337 N HA 0.048 4.876 4.740 0.147 0.000 0.192 337 N C 0.357 175.866 175.510 -0.002 0.000 1.200 337 N CA 0.212 53.245 53.050 -0.028 0.000 0.897 337 N CB -0.239 38.225 38.487 -0.037 0.000 0.990 337 N HN 0.468 nan 8.380 nan 0.000 0.449 338 R N 0.084 120.593 120.500 0.015 0.000 2.679 338 R HA 0.218 4.646 4.340 0.147 0.000 0.269 338 R C 0.075 176.509 176.300 0.222 0.000 1.076 338 R CA 0.247 56.403 56.100 0.093 0.000 1.160 338 R CB 0.455 30.845 30.300 0.150 0.000 1.054 338 R HN -0.071 nan 8.270 nan 0.000 0.507 339 T N 1.347 116.017 114.554 0.193 0.000 2.867 339 T HA 0.131 4.569 4.350 0.147 0.000 0.282 339 T C -0.123 174.596 174.700 0.031 0.000 1.000 339 T CA -0.606 61.602 62.100 0.179 0.000 1.042 339 T CB 1.424 70.428 68.868 0.225 0.000 0.973 339 T HN 0.435 nan 8.240 nan 0.000 0.465 340 E N 1.540 121.637 120.200 -0.171 0.000 2.318 340 E HA 0.548 4.986 4.350 0.147 0.000 0.265 340 E C -0.896 175.553 176.600 -0.253 0.000 1.069 340 E CA -0.767 55.273 56.400 -0.599 0.000 0.893 340 E CB 0.908 30.351 29.700 -0.427 0.000 1.076 340 E HN 0.486 nan 8.360 nan 0.000 0.414 341 V N -0.934 118.820 119.914 -0.267 0.000 2.808 341 V HA 0.692 4.901 4.120 0.147 0.000 0.308 341 V C -0.042 176.025 176.094 -0.046 0.000 1.099 341 V CA -0.425 61.825 62.300 -0.085 0.000 0.920 341 V CB 0.762 32.588 31.823 0.004 0.000 1.014 341 V HN 0.876 nan 8.190 nan 0.000 0.425 342 S N 2.129 117.826 115.700 -0.005 0.000 2.587 342 S HA 0.468 5.027 4.470 0.147 0.000 0.260 342 S C 1.101 175.750 174.600 0.081 0.000 1.353 342 S CA 0.236 58.446 58.200 0.018 0.000 0.995 342 S CB 0.568 63.775 63.200 0.011 0.000 0.912 342 S HN 1.438 nan 8.310 nan 0.000 0.568 343 V N 1.384 121.351 119.914 0.089 0.000 2.720 343 V HA -0.136 4.073 4.120 0.147 0.000 0.256 343 V C 1.698 177.906 176.094 0.191 0.000 1.082 343 V CA 1.754 64.165 62.300 0.184 0.000 1.101 343 V CB -0.724 31.174 31.823 0.125 0.000 0.693 343 V HN 0.813 nan 8.190 nan 0.000 0.479 344 D N 0.510 120.962 120.400 0.086 0.000 2.110 344 D HA -0.047 4.681 4.640 0.147 0.000 0.202 344 D C 2.313 178.613 176.300 0.000 0.000 0.975 344 D CA 1.560 55.575 54.000 0.025 0.000 0.839 344 D CB -0.160 40.637 40.800 -0.005 0.000 0.996 344 D HN 0.411 nan 8.370 nan 0.000 0.464 345 A N 0.787 123.611 122.820 0.006 0.000 1.908 345 A HA -0.247 4.161 4.320 0.147 0.000 0.218 345 A C 2.201 179.839 177.584 0.090 0.000 1.181 345 A CA 1.657 53.656 52.037 -0.063 0.000 0.627 345 A CB -1.196 17.786 19.000 -0.031 0.000 0.818 345 A HN 0.387 nan 8.150 nan 0.000 0.445 346 Y N 0.983 121.363 120.300 0.133 0.000 2.081 346 Y HA -0.246 4.391 4.550 0.146 0.000 0.280 346 Y C 2.052 178.081 175.900 0.216 0.000 1.163 346 Y CA 2.315 60.547 58.100 0.220 0.000 1.135 346 Y CB -0.700 37.815 38.460 0.093 0.000 0.970 346 Y HN 0.483 nan 8.280 nan 0.000 0.498 347 E N -0.763 119.195 120.200 -0.403 0.000 2.204 347 E HA -0.141 4.297 4.350 0.147 0.000 0.195 347 E C 2.000 178.512 176.600 -0.146 0.000 0.990 347 E CA 1.503 57.628 56.400 -0.460 0.000 0.821 347 E CB -0.085 29.453 29.700 -0.270 0.000 0.750 347 E HN 0.533 nan 8.360 nan 0.000 0.477 348 T N 0.396 114.885 114.554 -0.107 0.000 2.851 348 T HA -0.078 4.360 4.350 0.147 0.000 0.262 348 T C 1.382 176.058 174.700 -0.041 0.000 1.043 348 T CA 0.650 62.686 62.100 -0.107 0.000 1.140 348 T CB -0.255 68.484 68.868 -0.214 0.000 0.872 348 T HN 0.066 nan 8.240 nan 0.000 0.446 349 F N 0.855 120.793 119.950 -0.020 0.000 2.095 349 F HA -0.005 4.611 4.527 0.148 0.000 0.298 349 F C 1.972 177.817 175.800 0.074 0.000 1.104 349 F CA 0.660 58.676 58.000 0.027 0.000 1.232 349 F CB -0.858 38.165 39.000 0.038 0.000 0.987 349 F HN 0.101 nan 8.300 nan 0.000 0.475 350 F N 1.115 121.112 119.950 0.079 0.000 2.069 350 F HA -0.231 4.384 4.527 0.148 0.000 0.298 350 F C 2.530 178.385 175.800 0.092 0.000 1.113 350 F CA 2.749 60.755 58.000 0.010 0.000 1.214 350 F CB -0.841 38.003 39.000 -0.260 0.000 0.978 350 F HN -0.106 nan 8.300 nan 0.000 0.474 351 K N 0.557 121.108 120.400 0.252 0.000 2.097 351 K HA -0.140 4.268 4.320 0.147 0.000 0.206 351 K C 2.114 178.765 176.600 0.085 0.000 1.049 351 K CA 1.758 58.146 56.287 0.168 0.000 0.933 351 K CB -1.014 31.551 32.500 0.108 0.000 0.717 351 K HN 0.449 nan 8.250 nan 0.000 0.442 352 R N -1.650 118.897 120.500 0.079 0.000 2.092 352 R HA 0.038 4.466 4.340 0.147 0.000 0.231 352 R C 2.215 178.529 176.300 0.023 0.000 1.119 352 R CA 1.347 57.471 56.100 0.041 0.000 0.970 352 R CB -0.432 29.899 30.300 0.052 0.000 0.864 352 R HN 0.510 nan 8.270 nan 0.000 0.440 353 F N 2.288 122.187 119.950 -0.085 0.000 2.102 353 F HA -0.240 4.373 4.527 0.143 0.000 0.298 353 F C 1.820 177.524 175.800 -0.159 0.000 1.105 353 F CA 1.693 59.609 58.000 -0.140 0.000 1.239 353 F CB -0.134 38.748 39.000 -0.197 0.000 0.991 353 F HN -0.014 nan 8.300 nan 0.000 0.474 354 D N -0.094 120.321 120.400 0.025 0.000 2.203 354 D HA -0.202 4.526 4.640 0.147 0.000 0.199 354 D C 0.884 177.128 176.300 -0.094 0.000 0.997 354 D CA 1.678 55.662 54.000 -0.026 0.000 0.863 354 D CB -0.305 40.513 40.800 0.029 0.000 0.928 354 D HN 0.457 nan 8.370 nan 0.000 0.458 355 D N -0.475 119.857 120.400 -0.112 0.000 2.571 355 D HA 0.068 4.796 4.640 0.147 0.000 0.239 355 D C 0.242 176.430 176.300 -0.186 0.000 1.267 355 D CA -0.189 53.739 54.000 -0.119 0.000 0.823 355 D CB 1.558 42.321 40.800 -0.061 0.000 1.056 355 D HN -0.175 nan 8.370 nan 0.000 0.494 356 V N 1.755 121.474 119.914 -0.325 0.000 5.578 356 V HA -0.292 3.916 4.120 0.147 0.000 0.275 356 V C 0.254 176.070 176.094 -0.464 0.000 0.642 356 V CA 1.029 63.030 62.300 -0.498 0.000 0.613 356 V CB -1.925 29.623 31.823 -0.457 0.000 0.301 356 V HN 0.335 nan 8.190 nan 0.000 0.782 357 E N 0.560 120.592 120.200 -0.281 0.000 2.003 357 E HA 0.378 4.816 4.350 0.147 0.000 0.279 357 E C 0.066 176.580 176.600 -0.142 0.000 1.132 357 E CA -0.488 55.831 56.400 -0.135 0.000 0.888 357 E CB 0.376 30.045 29.700 -0.051 0.000 1.056 357 E HN 0.520 nan 8.360 nan 0.000 0.399 358 F N 2.268 122.218 119.950 -0.000 0.000 2.545 358 F HA 0.044 4.658 4.527 0.146 0.000 0.348 358 F C 1.075 176.890 175.800 0.024 0.000 1.163 358 F CA 0.657 58.668 58.000 0.019 0.000 1.331 358 F CB 0.525 39.532 39.000 0.012 0.000 1.138 358 F HN 0.358 nan 8.300 nan 0.000 0.602 359 D N 1.739 122.279 120.400 0.233 0.000 2.349 359 D HA 0.013 4.741 4.640 0.147 0.000 0.224 359 D C 0.013 176.393 176.300 0.134 0.000 1.323 359 D CA -0.165 53.917 54.000 0.137 0.000 0.917 359 D CB 0.368 41.212 40.800 0.073 0.000 1.524 359 D HN 0.684 nan 8.370 nan 0.000 0.505 360 E N 0.927 121.198 120.200 0.118 0.000 2.409 360 E HA -0.111 4.327 4.350 0.147 0.000 0.198 360 E C 1.623 178.266 176.600 0.072 0.000 1.024 360 E CA 1.188 57.641 56.400 0.088 0.000 0.861 360 E CB 0.443 30.182 29.700 0.064 0.000 0.788 360 E HN 0.685 nan 8.360 nan 0.000 0.521 361 E N 1.635 121.875 120.200 0.066 0.000 2.057 361 E HA -0.137 4.302 4.350 0.147 0.000 0.190 361 E C 1.777 178.419 176.600 0.070 0.000 0.969 361 E CA 0.814 57.247 56.400 0.056 0.000 0.812 361 E CB -0.521 29.197 29.700 0.030 0.000 0.777 361 E HN 0.252 nan 8.360 nan 0.000 0.455 362 Q N 0.124 119.954 119.800 0.051 0.000 2.016 362 Q HA -0.174 4.254 4.340 0.147 0.000 0.200 362 Q C 1.198 177.336 176.000 0.230 0.000 0.978 362 Q CA 1.709 57.526 55.803 0.024 0.000 0.833 362 Q CB -0.062 28.604 28.738 -0.120 0.000 0.895 362 Q HN 0.447 nan 8.270 nan 0.000 0.427 363 D N 0.110 120.681 120.400 0.285 0.000 2.378 363 D HA 0.035 4.763 4.640 0.147 0.000 0.227 363 D C 0.131 176.601 176.300 0.283 0.000 1.012 363 D CA 0.867 55.103 54.000 0.393 0.000 0.905 363 D CB -0.133 40.826 40.800 0.266 0.000 0.895 363 D HN 0.393 nan 8.370 nan 0.000 0.532 364 A N 0.157 123.105 122.820 0.215 0.000 2.415 364 A HA -0.236 4.172 4.320 0.147 0.000 0.292 364 A C 1.740 179.339 177.584 0.026 0.000 1.452 364 A CA 0.349 52.472 52.037 0.144 0.000 0.750 364 A CB -1.879 17.250 19.000 0.215 0.000 1.099 364 A HN 0.186 nan 8.150 nan 0.000 0.391 365 V N 0.031 119.919 119.914 -0.043 0.000 2.490 365 V HA -0.291 3.917 4.120 0.147 0.000 0.250 365 V C 2.132 178.133 176.094 -0.156 0.000 1.061 365 V CA 2.474 64.621 62.300 -0.255 0.000 1.064 365 V CB -0.770 30.899 31.823 -0.257 0.000 0.670 365 V HN 0.973 nan 8.190 nan 0.000 0.461 366 H N 0.416 119.417 119.070 -0.116 0.000 2.489 366 H HA -0.151 4.493 4.556 0.147 0.000 0.293 366 H C 2.133 177.410 175.328 -0.085 0.000 1.066 366 H CA 1.295 57.297 56.048 -0.077 0.000 1.305 366 H CB 0.367 30.110 29.762 -0.031 0.000 1.386 366 H HN 0.629 nan 8.280 nan 0.000 0.551 367 E N 0.004 120.159 120.200 -0.076 0.000 2.427 367 E HA -0.070 4.368 4.350 0.147 0.000 0.196 367 E C 0.195 176.731 176.600 -0.106 0.000 1.028 367 E CA 0.322 56.645 56.400 -0.130 0.000 0.864 367 E CB 0.263 29.910 29.700 -0.087 0.000 0.813 367 E HN 0.473 nan 8.360 nan 0.000 0.514 368 D N 1.603 121.927 120.400 -0.127 0.000 2.706 368 D HA 0.003 4.732 4.640 0.147 0.000 0.236 368 D C 1.373 177.648 176.300 -0.041 0.000 1.231 368 D CA 0.015 53.967 54.000 -0.080 0.000 0.828 368 D CB 0.006 40.701 40.800 -0.174 0.000 1.015 368 D HN 0.292 nan 8.370 nan 0.000 0.484 369 R N 0.015 120.460 120.500 -0.091 0.000 2.148 369 R HA -0.094 4.334 4.340 0.147 0.000 0.227 369 R C 0.537 176.804 176.300 -0.056 0.000 1.103 369 R CA 0.843 56.889 56.100 -0.090 0.000 0.983 369 R CB -0.325 29.835 30.300 -0.233 0.000 0.874 369 R HN 0.187 nan 8.270 nan 0.000 0.451 370 H N 1.078 120.195 119.070 0.079 0.000 2.505 370 H HA 0.335 4.979 4.556 0.146 0.000 0.289 370 H C 0.561 175.874 175.328 -0.026 0.000 1.052 370 H CA 0.033 56.093 56.048 0.021 0.000 1.156 370 H CB 0.007 29.767 29.762 -0.004 0.000 1.507 370 H HN 0.366 nan 8.280 nan 0.000 0.548 371 I N -4.218 116.417 120.570 0.109 0.000 3.191 371 I HA 0.422 4.680 4.170 0.147 0.000 0.313 371 I C -0.982 175.162 176.117 0.045 0.000 1.193 371 I CA -1.354 59.954 61.300 0.013 0.000 0.968 371 I CB 1.867 39.910 38.000 0.071 0.000 1.262 371 I HN -0.365 nan 8.210 nan 0.000 0.456 372 F N 2.338 122.357 119.950 0.116 0.000 2.389 372 F HA 0.610 5.229 4.527 0.154 0.000 0.337 372 F C -0.294 175.662 175.800 0.260 0.000 1.112 372 F CA 0.218 58.296 58.000 0.130 0.000 1.192 372 F CB 1.190 40.194 39.000 0.007 0.000 1.185 372 F HN 0.537 nan 8.300 nan 0.000 0.552 373 Y N 0.845 121.421 120.300 0.460 0.000 2.573 373 Y HA 0.490 5.127 4.550 0.146 0.000 0.328 373 Y C -1.819 174.296 175.900 0.359 0.000 1.170 373 Y CA -2.082 56.228 58.100 0.350 0.000 1.078 373 Y CB 0.204 38.783 38.460 0.198 0.000 1.341 373 Y HN 0.491 nan 8.280 nan 0.000 0.459 374 L N 3.649 125.157 121.223 0.475 0.000 2.530 374 L HA 0.354 4.782 4.340 0.147 0.000 0.273 374 L C 0.849 177.953 176.870 0.390 0.000 1.141 374 L CA 1.316 56.227 54.840 0.118 0.000 0.905 374 L CB 0.553 42.676 42.059 0.106 0.000 1.202 374 L HN 0.880 nan 8.230 nan 0.000 0.473 375 S N 2.621 118.399 115.700 0.131 0.000 2.503 375 S HA 0.285 4.843 4.470 0.147 0.000 0.215 375 S C 0.537 174.990 174.600 -0.245 0.000 1.003 375 S CA 0.099 58.397 58.200 0.164 0.000 0.910 375 S CB -0.223 63.007 63.200 0.049 0.000 0.790 375 S HN 0.763 nan 8.310 nan 0.000 0.514 376 N N -0.734 117.723 118.700 -0.406 0.000 3.951 376 N HA 0.359 5.187 4.740 0.147 0.000 0.222 376 N C -2.499 172.802 175.510 -0.348 0.000 1.352 376 N CA -0.560 51.960 53.050 -0.884 0.000 0.852 376 N CB 0.477 38.620 38.487 -0.572 0.000 1.444 376 N HN 0.165 nan 8.380 nan 0.000 0.473 377 I N 1.276 121.688 120.570 -0.263 0.000 2.503 377 I HA 0.325 4.583 4.170 0.147 0.000 0.282 377 I C -0.909 175.175 176.117 -0.055 0.000 1.059 377 I CA -0.406 60.874 61.300 -0.033 0.000 1.081 377 I CB 1.767 39.849 38.000 0.137 0.000 1.210 377 I HN 0.365 nan 8.210 nan 0.000 0.450 378 E N 5.989 126.155 120.200 -0.056 0.000 2.176 378 E HA 0.354 4.792 4.350 0.147 0.000 0.267 378 E C -0.607 175.982 176.600 -0.020 0.000 0.893 378 E CA -0.682 55.692 56.400 -0.044 0.000 0.761 378 E CB 1.306 30.971 29.700 -0.058 0.000 1.133 378 E HN 0.472 nan 8.360 nan 0.000 0.409 379 N N 3.909 122.603 118.700 -0.011 0.000 2.738 379 N HA -0.213 4.615 4.740 0.147 0.000 0.249 379 N C -0.640 174.872 175.510 0.003 0.000 1.047 379 N CA 0.703 53.751 53.050 -0.004 0.000 0.707 379 N CB -1.048 37.436 38.487 -0.006 0.000 0.937 379 N HN 0.786 nan 8.380 nan 0.000 0.545 380 N N -3.056 115.648 118.700 0.007 0.000 2.753 380 N HA -0.198 4.630 4.740 0.147 0.000 0.251 380 N C -0.636 174.885 175.510 0.019 0.000 1.097 380 N CA 1.209 54.268 53.050 0.014 0.000 0.786 380 N CB -1.068 37.426 38.487 0.012 0.000 1.137 380 N HN 0.266 nan 8.380 nan 0.000 0.566 381 V N 1.419 121.341 119.914 0.014 0.000 2.409 381 V HA 0.296 4.504 4.120 0.147 0.000 0.291 381 V C 0.776 176.876 176.094 0.010 0.000 1.020 381 V CA -0.714 61.599 62.300 0.022 0.000 0.848 381 V CB 2.023 33.857 31.823 0.017 0.000 0.990 381 V HN 0.038 nan 8.190 nan 0.000 0.430 382 R N 3.490 124.009 120.500 0.031 0.000 2.438 382 R HA 0.416 4.844 4.340 0.147 0.000 0.287 382 R C -0.352 175.895 176.300 -0.089 0.000 1.077 382 R CA -0.216 55.855 56.100 -0.050 0.000 1.034 382 R CB 1.062 31.349 30.300 -0.022 0.000 0.993 382 R HN 0.705 nan 8.270 nan 0.000 0.459 383 E N 2.213 122.265 120.200 -0.247 0.000 2.207 383 E HA 0.335 4.773 4.350 0.147 0.000 0.270 383 E C -1.194 175.182 176.600 -0.374 0.000 0.927 383 E CA -0.691 55.616 56.400 -0.155 0.000 0.799 383 E CB 1.685 31.318 29.700 -0.112 0.000 1.172 383 E HN 0.363 nan 8.360 nan 0.000 0.404 384 Y N -0.046 120.256 120.300 0.003 0.000 2.512 384 Y HA 0.200 4.839 4.550 0.148 0.000 0.348 384 Y C 0.047 175.899 175.900 -0.081 0.000 0.990 384 Y CA -1.028 57.070 58.100 -0.004 0.000 1.033 384 Y CB 1.400 39.893 38.460 0.054 0.000 1.259 384 Y HN 0.534 nan 8.280 nan 0.000 0.461 385 H N 3.500 122.417 119.070 -0.256 0.000 2.487 385 H HA 0.526 5.170 4.556 0.146 0.000 0.333 385 H C -0.936 174.269 175.328 -0.205 0.000 1.114 385 H CA -0.478 55.314 56.048 -0.426 0.000 1.310 385 H CB 0.868 29.922 29.762 -1.179 0.000 1.462 385 H HN 0.789 nan 8.280 nan 0.000 0.516 386 R N 4.501 124.595 120.500 -0.677 0.000 2.664 386 R HA 0.308 4.736 4.340 0.147 0.000 0.286 386 R C -2.572 173.292 176.300 -0.728 0.000 0.967 386 R CA -2.045 53.728 56.100 -0.544 0.000 0.933 386 R CB 1.120 31.287 30.300 -0.222 0.000 1.146 386 R HN 0.527 nan 8.270 nan 0.000 0.468 387 P HA -0.103 nan 4.420 nan 0.000 0.259 387 P C 0.160 177.356 177.300 -0.172 0.000 1.163 387 P CA 0.741 63.669 63.100 -0.287 0.000 0.760 387 P CB 0.249 31.731 31.700 -0.364 0.000 0.762 388 E N 0.000 120.182 120.200 -0.031 0.000 2.725 388 E HA 0.000 4.438 4.350 0.147 0.000 0.291 388 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 388 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440