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 2fw2_1_A DATA FIRST_RESID 3 DATA SEQUENCE YRDIVVKKED GFTQIVLSTR STEKNALNTE VIKEMVNALN SAAADDSKLV DATA SEQUENCE LFSAAGSVFC CGLDFGYFVR HLRNDRNTAS LEMVDTIKNF VNTFIQFKKP DATA SEQUENCE IVVSVNGPAI GLGASILPLC DLVWANEKAW FQTPYTTFGQ SPDGCSSITF DATA SEQUENCE PKMMGKASAN EMLIAGRKLT AREACAKGLV SQVFLTGTFT QEVMIQIKEL DATA SEQUENCE ASYNAIVLEE CKALVRCNIK LELEQANERE CEVLRKIWSS AQGIESMLKY DATA SEQUENCE VENKIDEF 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.887 175.900 -0.022 0.000 1.272 3 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 3 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 4 R N 0.648 121.231 120.500 0.138 0.000 2.093 4 R HA -0.042 4.138 4.340 -0.266 0.000 0.224 4 R C 0.025 176.351 176.300 0.043 0.000 1.101 4 R CA 1.639 57.776 56.100 0.063 0.000 0.979 4 R CB 0.270 30.586 30.300 0.028 0.000 0.877 4 R HN 0.717 nan 8.270 nan 0.000 0.441 5 D N -0.007 120.412 120.400 0.032 0.000 2.398 5 D HA 0.136 4.616 4.640 -0.266 0.000 0.210 5 D C 0.491 176.767 176.300 -0.041 0.000 1.094 5 D CA 0.207 54.192 54.000 -0.024 0.000 0.839 5 D CB 0.705 41.466 40.800 -0.065 0.000 0.963 5 D HN 0.325 nan 8.370 nan 0.000 0.506 6 I N -2.996 117.558 120.570 -0.028 0.000 2.994 6 I HA 0.576 4.586 4.170 -0.266 0.000 0.306 6 I C -1.256 174.871 176.117 0.016 0.000 1.195 6 I CA -1.102 60.158 61.300 -0.067 0.000 1.001 6 I CB 2.684 40.542 38.000 -0.235 0.000 1.244 6 I HN -0.443 nan 8.210 nan 0.000 0.437 7 V N 4.179 124.106 119.914 0.021 0.000 2.483 7 V HA 0.437 4.398 4.120 -0.266 0.000 0.297 7 V C -0.172 175.957 176.094 0.059 0.000 1.027 7 V CA -0.639 61.701 62.300 0.067 0.000 0.855 7 V CB 1.808 33.666 31.823 0.058 0.000 0.995 7 V HN 0.562 nan 8.190 nan 0.000 0.424 8 V N 5.269 125.240 119.914 0.096 0.000 2.439 8 V HA 0.477 4.438 4.120 -0.266 0.000 0.282 8 V C 0.011 176.140 176.094 0.058 0.000 1.039 8 V CA -0.675 61.672 62.300 0.078 0.000 0.913 8 V CB 1.605 33.505 31.823 0.129 0.000 0.983 8 V HN 0.843 nan 8.190 nan 0.000 0.460 9 K N 4.097 124.522 120.400 0.041 0.000 2.579 9 K HA 0.339 4.499 4.320 -0.266 0.000 0.225 9 K C -0.457 176.107 176.600 -0.060 0.000 0.992 9 K CA -0.565 55.726 56.287 0.007 0.000 1.018 9 K CB 1.520 34.040 32.500 0.033 0.000 1.249 9 K HN 0.509 nan 8.250 nan 0.000 0.489 10 K N 2.220 122.573 120.400 -0.079 0.000 2.368 10 K HA 0.070 4.230 4.320 -0.266 0.000 0.282 10 K C -0.437 176.010 176.600 -0.255 0.000 1.035 10 K CA 0.533 56.729 56.287 -0.152 0.000 0.973 10 K CB 0.676 33.126 32.500 -0.084 0.000 0.957 10 K HN 0.474 nan 8.250 nan 0.000 0.474 11 E N 1.459 121.371 120.200 -0.481 0.000 2.442 11 E HA 0.114 4.305 4.350 -0.266 0.000 0.261 11 E C -1.678 174.656 176.600 -0.444 0.000 0.935 11 E CA -0.778 55.292 56.400 -0.551 0.000 0.856 11 E CB 1.095 30.198 29.700 -0.995 0.000 1.571 11 E HN 0.483 nan 8.360 nan 0.000 0.431 12 D N -0.258 119.971 120.400 -0.285 0.000 2.342 12 D HA 0.269 4.750 4.640 -0.266 0.000 0.260 12 D C 0.516 176.806 176.300 -0.016 0.000 1.278 12 D CA 1.618 55.556 54.000 -0.104 0.000 0.910 12 D CB 0.141 40.930 40.800 -0.018 0.000 1.079 12 D HN 0.655 nan 8.370 nan 0.000 0.496 13 G N 3.192 111.991 108.800 -0.001 0.000 2.176 13 G HA2 -0.210 3.591 3.960 -0.266 0.000 0.253 13 G HA3 -0.210 3.591 3.960 -0.266 0.000 0.253 13 G C 0.151 175.177 174.900 0.209 0.000 0.979 13 G CA 0.425 45.590 45.100 0.108 0.000 0.641 13 G HN 0.740 nan 8.290 nan 0.000 0.530 14 F N -1.124 118.840 119.950 0.024 0.000 2.678 14 F HA 0.747 5.110 4.527 -0.272 0.000 0.308 14 F C -0.734 175.086 175.800 0.032 0.000 1.118 14 F CA -0.855 57.163 58.000 0.030 0.000 0.959 14 F CB 1.041 40.056 39.000 0.024 0.000 1.305 14 F HN 0.064 nan 8.300 nan 0.000 0.443 15 T N 2.706 117.347 114.554 0.145 0.000 2.792 15 T HA 0.327 4.517 4.350 -0.266 0.000 0.280 15 T C -1.052 173.773 174.700 0.207 0.000 0.990 15 T CA -0.487 61.644 62.100 0.051 0.000 0.960 15 T CB 1.461 70.362 68.868 0.056 0.000 0.939 15 T HN 0.797 nan 8.240 nan 0.000 0.439 16 Q N 3.252 123.161 119.800 0.182 0.000 2.243 16 Q HA 0.575 4.756 4.340 -0.266 0.000 0.252 16 Q C -1.151 174.920 176.000 0.118 0.000 0.909 16 Q CA -0.573 55.360 55.803 0.216 0.000 0.922 16 Q CB 0.706 29.600 28.738 0.261 0.000 1.215 16 Q HN 0.628 nan 8.270 nan 0.000 0.427 17 I N 4.075 124.716 120.570 0.119 0.000 2.410 17 I HA 0.282 4.293 4.170 -0.266 0.000 0.286 17 I C -0.941 175.274 176.117 0.163 0.000 1.009 17 I CA -0.918 60.421 61.300 0.065 0.000 1.111 17 I CB 1.876 39.839 38.000 -0.062 0.000 1.262 17 I HN 0.337 nan 8.210 nan 0.000 0.443 18 V N 7.049 127.028 119.914 0.110 0.000 2.350 18 V HA 0.281 4.242 4.120 -0.266 0.000 0.276 18 V C 0.265 176.408 176.094 0.082 0.000 1.028 18 V CA -0.623 61.750 62.300 0.122 0.000 0.860 18 V CB 1.726 33.599 31.823 0.083 0.000 0.990 18 V HN 0.549 nan 8.190 nan 0.000 0.453 19 L N 4.309 125.601 121.223 0.116 0.000 2.433 19 L HA 0.335 4.515 4.340 -0.266 0.000 0.275 19 L C 0.453 177.306 176.870 -0.029 0.000 1.128 19 L CA 0.522 55.379 54.840 0.027 0.000 0.875 19 L CB 1.158 43.205 42.059 -0.019 0.000 1.171 19 L HN 0.800 nan 8.230 nan 0.000 0.463 20 S N 2.581 118.261 115.700 -0.033 0.000 2.488 20 S HA 0.166 4.477 4.470 -0.266 0.000 0.151 20 S C -0.163 174.418 174.600 -0.032 0.000 1.401 20 S CA -0.657 57.527 58.200 -0.026 0.000 1.221 20 S CB 0.368 63.569 63.200 0.001 0.000 1.407 20 S HN 0.768 nan 8.310 nan 0.000 0.406 21 T N 1.417 115.940 114.554 -0.052 0.000 2.907 21 T HA 0.491 4.682 4.350 -0.266 0.000 0.298 21 T C 0.952 175.627 174.700 -0.041 0.000 1.017 21 T CA -0.658 61.407 62.100 -0.060 0.000 1.118 21 T CB 0.980 69.794 68.868 -0.090 0.000 0.948 21 T HN 0.601 nan 8.240 nan 0.000 0.531 22 R N 1.345 121.822 120.500 -0.039 0.000 2.469 22 R HA 0.135 4.315 4.340 -0.266 0.000 0.250 22 R C 2.081 178.360 176.300 -0.035 0.000 0.909 22 R CA 0.507 56.591 56.100 -0.027 0.000 1.050 22 R CB 0.182 30.474 30.300 -0.014 0.000 1.256 22 R HN 0.777 nan 8.270 nan 0.000 0.550 23 S N 0.590 116.256 115.700 -0.056 0.000 2.558 23 S HA -0.000 4.310 4.470 -0.266 0.000 0.217 23 S C 0.926 175.476 174.600 -0.083 0.000 0.975 23 S CA 0.224 58.384 58.200 -0.066 0.000 0.912 23 S CB 0.027 63.174 63.200 -0.088 0.000 0.776 23 S HN 0.295 nan 8.310 nan 0.000 0.526 24 T N -1.278 113.225 114.554 -0.085 0.000 2.883 24 T HA 0.596 4.786 4.350 -0.266 0.000 0.296 24 T C -1.416 173.260 174.700 -0.040 0.000 1.117 24 T CA -0.899 61.154 62.100 -0.078 0.000 1.006 24 T CB 1.852 70.642 68.868 -0.130 0.000 1.191 24 T HN -0.036 nan 8.240 nan 0.000 0.508 25 E N 0.933 121.127 120.200 -0.010 0.000 2.242 25 E HA 0.319 4.510 4.350 -0.266 0.000 0.275 25 E C -0.165 176.462 176.600 0.044 0.000 1.002 25 E CA -0.603 55.808 56.400 0.019 0.000 0.841 25 E CB 1.243 30.965 29.700 0.037 0.000 1.109 25 E HN 0.801 nan 8.360 nan 0.000 0.394 26 K N 1.738 122.169 120.400 0.053 0.000 3.071 26 K HA -0.260 3.900 4.320 -0.266 0.000 0.265 26 K C -0.649 175.940 176.600 -0.019 0.000 1.060 26 K CA 0.807 57.141 56.287 0.078 0.000 0.767 26 K CB -1.744 30.921 32.500 0.275 0.000 1.241 26 K HN 0.817 nan 8.250 nan 0.000 0.486 27 N N -1.536 117.128 118.700 -0.061 0.000 2.721 27 N HA -0.253 4.328 4.740 -0.266 0.000 0.249 27 N C 0.104 175.529 175.510 -0.141 0.000 1.072 27 N CA 0.344 53.320 53.050 -0.122 0.000 0.710 27 N CB -0.519 37.855 38.487 -0.189 0.000 0.993 27 N HN 0.629 nan 8.380 nan 0.000 0.547 28 A N 0.350 123.107 122.820 -0.106 0.000 2.483 28 A HA 0.375 4.535 4.320 -0.266 0.000 0.238 28 A C 0.536 178.013 177.584 -0.178 0.000 1.070 28 A CA 0.106 52.067 52.037 -0.126 0.000 0.770 28 A CB 0.378 19.328 19.000 -0.084 0.000 1.008 28 A HN 0.335 nan 8.150 nan 0.000 0.497 29 L N 3.272 124.377 121.223 -0.197 0.000 2.255 29 L HA 0.285 4.466 4.340 -0.266 0.000 0.289 29 L C 0.242 176.964 176.870 -0.246 0.000 1.046 29 L CA -0.787 53.908 54.840 -0.241 0.000 0.816 29 L CB 0.297 42.196 42.059 -0.267 0.000 1.197 29 L HN 0.921 nan 8.230 nan 0.000 0.427 30 N N 0.702 119.139 118.700 -0.438 0.000 2.604 30 N HA 0.288 4.868 4.740 -0.266 0.000 0.297 30 N C 0.670 175.867 175.510 -0.522 0.000 1.266 30 N CA -0.745 51.807 53.050 -0.830 0.000 0.961 30 N CB 0.279 37.823 38.487 -1.571 0.000 1.166 30 N HN 0.272 nan 8.380 nan 0.000 0.601 31 T N -0.348 113.870 114.554 -0.559 0.000 2.684 31 T HA -0.171 4.020 4.350 -0.266 0.000 0.267 31 T C 1.324 175.914 174.700 -0.184 0.000 1.036 31 T CA 1.613 63.604 62.100 -0.182 0.000 1.148 31 T CB -0.337 68.502 68.868 -0.049 0.000 0.863 31 T HN 0.632 nan 8.240 nan 0.000 0.436 32 E N 0.400 120.461 120.200 -0.231 0.000 2.049 32 E HA -0.159 4.032 4.350 -0.266 0.000 0.198 32 E C 2.293 178.804 176.600 -0.149 0.000 1.007 32 E CA 1.397 57.708 56.400 -0.149 0.000 0.809 32 E CB -0.130 29.485 29.700 -0.142 0.000 0.749 32 E HN 0.279 nan 8.360 nan 0.000 0.450 33 V N 1.360 121.144 119.914 -0.216 0.000 2.295 33 V HA -0.285 3.675 4.120 -0.266 0.000 0.246 33 V C 2.463 178.427 176.094 -0.217 0.000 1.049 33 V CA 1.810 63.987 62.300 -0.204 0.000 1.024 33 V CB -0.460 31.221 31.823 -0.236 0.000 0.648 33 V HN 0.327 nan 8.190 nan 0.000 0.447 34 I N 0.676 121.072 120.570 -0.290 0.000 2.194 34 I HA -0.315 3.695 4.170 -0.266 0.000 0.246 34 I C 2.656 178.700 176.117 -0.122 0.000 1.093 34 I CA 2.275 63.360 61.300 -0.358 0.000 1.355 34 I CB -0.460 37.260 38.000 -0.467 0.000 1.046 34 I HN 0.453 nan 8.210 nan 0.000 0.413 35 K N 0.917 121.269 120.400 -0.080 0.000 2.167 35 K HA -0.127 4.033 4.320 -0.266 0.000 0.203 35 K C 1.631 178.230 176.600 -0.003 0.000 1.052 35 K CA 1.164 57.444 56.287 -0.012 0.000 0.956 35 K CB -0.281 32.220 32.500 0.002 0.000 0.735 35 K HN 0.353 nan 8.250 nan 0.000 0.451 36 E N 0.671 120.851 120.200 -0.035 0.000 2.051 36 E HA -0.134 4.057 4.350 -0.266 0.000 0.192 36 E C 2.182 178.635 176.600 -0.245 0.000 0.991 36 E CA 1.377 57.728 56.400 -0.082 0.000 0.799 36 E CB -0.060 29.575 29.700 -0.108 0.000 0.748 36 E HN 0.263 nan 8.360 nan 0.000 0.449 37 M N 0.424 119.914 119.600 -0.183 0.000 2.080 37 M HA -0.150 4.170 4.480 -0.266 0.000 0.260 37 M C 2.462 178.673 176.300 -0.148 0.000 1.068 37 M CA 1.153 56.352 55.300 -0.169 0.000 1.109 37 M CB -0.716 31.906 32.600 0.037 0.000 1.342 37 M HN 0.058 nan 8.290 nan 0.000 0.405 38 V N 0.829 120.727 119.914 -0.026 0.000 2.295 38 V HA -0.280 3.681 4.120 -0.266 0.000 0.246 38 V C 2.358 178.425 176.094 -0.045 0.000 1.049 38 V CA 1.862 64.141 62.300 -0.034 0.000 1.024 38 V CB -0.957 30.899 31.823 0.055 0.000 0.648 38 V HN 0.544 nan 8.190 nan 0.000 0.447 39 N N 0.442 119.140 118.700 -0.003 0.000 2.069 39 N HA -0.210 4.371 4.740 -0.266 0.000 0.191 39 N C 1.846 177.390 175.510 0.057 0.000 1.031 39 N CA 1.940 55.029 53.050 0.065 0.000 0.852 39 N CB -0.046 38.552 38.487 0.185 0.000 1.018 39 N HN 0.474 nan 8.380 nan 0.000 0.423 40 A N 1.189 123.965 122.820 -0.073 0.000 1.930 40 A HA -0.020 4.141 4.320 -0.266 0.000 0.217 40 A C 2.493 180.019 177.584 -0.097 0.000 1.175 40 A CA 0.674 52.647 52.037 -0.107 0.000 0.627 40 A CB -0.605 18.169 19.000 -0.376 0.000 0.815 40 A HN 0.308 nan 8.150 nan 0.000 0.443 41 L N -0.311 120.801 121.223 -0.186 0.000 2.046 41 L HA -0.232 3.948 4.340 -0.266 0.000 0.208 41 L C 2.342 179.268 176.870 0.094 0.000 1.077 41 L CA 1.748 56.466 54.840 -0.203 0.000 0.747 41 L CB -0.672 41.085 42.059 -0.504 0.000 0.896 41 L HN 0.498 nan 8.230 nan 0.000 0.432 42 N N -0.860 117.871 118.700 0.051 0.000 2.104 42 N HA -0.194 4.386 4.740 -0.266 0.000 0.190 42 N C 1.895 177.450 175.510 0.075 0.000 1.024 42 N CA 1.444 54.540 53.050 0.076 0.000 0.853 42 N CB -0.096 38.415 38.487 0.040 0.000 1.008 42 N HN 0.177 nan 8.380 nan 0.000 0.424 43 S N 0.483 116.227 115.700 0.072 0.000 2.370 43 S HA -0.138 4.173 4.470 -0.266 0.000 0.226 43 S C 2.116 176.762 174.600 0.076 0.000 1.033 43 S CA 1.152 59.393 58.200 0.069 0.000 1.011 43 S CB -0.285 62.968 63.200 0.088 0.000 0.852 43 S HN 0.484 nan 8.310 nan 0.000 0.457 44 A N 1.496 124.385 122.820 0.115 0.000 1.898 44 A HA 0.204 4.365 4.320 -0.266 0.000 0.216 44 A C 2.370 180.063 177.584 0.180 0.000 1.181 44 A CA 1.529 53.664 52.037 0.163 0.000 0.620 44 A CB -1.092 18.021 19.000 0.189 0.000 0.819 44 A HN 0.505 nan 8.150 nan 0.000 0.442 45 A N -0.152 122.772 122.820 0.173 0.000 1.948 45 A HA 0.089 4.249 4.320 -0.266 0.000 0.220 45 A C 2.358 179.886 177.584 -0.093 0.000 1.177 45 A CA 2.207 54.155 52.037 -0.148 0.000 0.636 45 A CB -0.785 18.078 19.000 -0.228 0.000 0.815 45 A HN 1.100 nan 8.150 nan 0.000 0.449 46 A N -0.032 122.774 122.820 -0.024 0.000 2.132 46 A HA 0.229 4.390 4.320 -0.266 0.000 0.213 46 A C 0.953 178.530 177.584 -0.012 0.000 1.154 46 A CA 0.891 52.913 52.037 -0.024 0.000 0.753 46 A CB -0.418 18.577 19.000 -0.009 0.000 0.826 46 A HN 0.693 nan 8.150 nan 0.000 0.469 47 D N -0.337 120.066 120.400 0.005 0.000 2.433 47 D HA 0.182 4.662 4.640 -0.266 0.000 0.255 47 D C 0.139 176.440 176.300 0.002 0.000 1.226 47 D CA 0.048 54.052 54.000 0.007 0.000 1.015 47 D CB 0.285 41.094 40.800 0.016 0.000 1.091 47 D HN 0.152 nan 8.370 nan 0.000 0.527 48 D N -1.479 118.922 120.400 0.002 0.000 2.340 48 D HA -0.015 4.466 4.640 -0.266 0.000 0.220 48 D C 0.180 176.490 176.300 0.016 0.000 1.039 48 D CA -0.247 53.755 54.000 0.004 0.000 0.866 48 D CB -0.841 39.959 40.800 -0.001 0.000 0.913 48 D HN 0.328 nan 8.370 nan 0.000 0.523 49 S N -0.060 115.656 115.700 0.027 0.000 2.573 49 S HA 0.091 4.402 4.470 -0.266 0.000 0.277 49 S C 0.923 175.568 174.600 0.074 0.000 1.346 49 S CA -0.510 57.724 58.200 0.056 0.000 1.034 49 S CB 1.623 64.870 63.200 0.078 0.000 0.879 49 S HN 0.104 nan 8.310 nan 0.000 0.528 50 K N 0.462 120.923 120.400 0.101 0.000 2.243 50 K HA 0.194 4.355 4.320 -0.266 0.000 0.201 50 K C 0.113 176.784 176.600 0.118 0.000 1.051 50 K CA 0.649 56.995 56.287 0.099 0.000 0.970 50 K CB -0.508 32.057 32.500 0.108 0.000 0.755 50 K HN 0.709 nan 8.250 nan 0.000 0.465 51 L N -4.322 116.996 121.223 0.158 0.000 2.600 51 L HA 0.545 4.725 4.340 -0.266 0.000 0.257 51 L C -0.956 176.038 176.870 0.207 0.000 1.048 51 L CA -1.252 53.689 54.840 0.168 0.000 0.869 51 L CB 1.307 43.433 42.059 0.112 0.000 1.482 51 L HN -0.405 nan 8.230 nan 0.000 0.408 52 V N 1.585 121.607 119.914 0.181 0.000 2.495 52 V HA 0.556 4.517 4.120 -0.266 0.000 0.298 52 V C -0.688 175.454 176.094 0.080 0.000 1.031 52 V CA -0.430 61.955 62.300 0.142 0.000 0.871 52 V CB 1.658 33.508 31.823 0.046 0.000 0.988 52 V HN 0.738 nan 8.190 nan 0.000 0.432 53 L N 6.045 127.340 121.223 0.119 0.000 2.257 53 L HA 0.541 4.721 4.340 -0.266 0.000 0.290 53 L C -0.894 176.087 176.870 0.185 0.000 1.044 53 L CA 0.041 54.921 54.840 0.067 0.000 0.810 53 L CB 0.709 42.781 42.059 0.022 0.000 1.193 53 L HN 0.556 nan 8.230 nan 0.000 0.425 54 F N 5.948 125.899 119.950 0.002 0.000 2.361 54 F HA 0.691 5.067 4.527 -0.252 0.000 0.364 54 F C -0.074 175.826 175.800 0.167 0.000 1.120 54 F CA -0.653 57.393 58.000 0.077 0.000 1.102 54 F CB 0.618 39.684 39.000 0.110 0.000 1.183 54 F HN 0.660 nan 8.300 nan 0.000 0.476 55 S N 4.482 120.366 115.700 0.306 0.000 2.811 55 S HA 1.011 5.322 4.470 -0.266 0.000 0.311 55 S C -1.008 173.681 174.600 0.150 0.000 1.152 55 S CA -0.515 57.790 58.200 0.175 0.000 0.864 55 S CB 1.549 64.827 63.200 0.129 0.000 1.226 55 S HN 1.139 nan 8.310 nan 0.000 0.541 56 A N -0.285 122.619 122.820 0.140 0.000 2.539 56 A HA 0.920 5.080 4.320 -0.266 0.000 0.296 56 A C -0.412 177.208 177.584 0.059 0.000 1.073 56 A CA -0.539 51.516 52.037 0.030 0.000 0.700 56 A CB 1.165 20.078 19.000 -0.145 0.000 1.296 56 A HN 1.708 nan 8.150 nan 0.000 0.405 57 A N 0.305 123.138 122.820 0.022 0.000 2.306 57 A HA 0.948 5.108 4.320 -0.266 0.000 0.330 57 A C 0.807 178.400 177.584 0.014 0.000 1.146 57 A CA 0.398 52.454 52.037 0.031 0.000 0.827 57 A CB 0.486 19.502 19.000 0.026 0.000 1.178 57 A HN 2.932 nan 8.150 nan 0.000 0.490 58 G N -0.241 108.573 108.800 0.024 0.000 2.610 58 G HA2 0.084 3.884 3.960 -0.266 0.000 0.304 58 G HA3 0.084 3.884 3.960 -0.266 0.000 0.304 58 G C 0.711 175.623 174.900 0.019 0.000 1.309 58 G CA 0.601 45.711 45.100 0.018 0.000 0.906 58 G HN 2.073 nan 8.290 nan 0.000 0.521 59 S N -1.660 114.050 115.700 0.016 0.000 2.528 59 S HA 0.458 4.769 4.470 -0.266 0.000 0.219 59 S C 1.009 175.601 174.600 -0.013 0.000 0.985 59 S CA 1.361 59.568 58.200 0.011 0.000 0.914 59 S CB 0.453 63.670 63.200 0.028 0.000 0.776 59 S HN 2.204 nan 8.310 nan 0.000 0.526 60 V N 0.560 120.464 119.914 -0.017 0.000 2.604 60 V HA 0.627 4.587 4.120 -0.266 0.000 0.305 60 V C 0.485 176.537 176.094 -0.070 0.000 1.043 60 V CA -1.140 61.119 62.300 -0.069 0.000 0.888 60 V CB 1.416 33.214 31.823 -0.042 0.000 0.995 60 V HN 0.221 nan 8.190 nan 0.000 0.429 61 F N 5.241 125.050 119.950 -0.235 0.000 2.060 61 F HA 0.283 4.647 4.527 -0.271 0.000 0.295 61 F C 0.800 176.495 175.800 -0.174 0.000 1.120 61 F CA 1.550 59.425 58.000 -0.207 0.000 1.205 61 F CB 0.203 39.050 39.000 -0.254 0.000 0.986 61 F HN 0.759 nan 8.300 nan 0.000 0.470 62 C N 1.022 120.146 119.300 -0.294 0.000 3.050 62 C HA 0.298 4.598 4.460 -0.266 0.000 0.416 62 C C 0.956 175.796 174.990 -0.250 0.000 0.994 62 C CA -1.082 57.738 59.018 -0.329 0.000 1.222 62 C CB -0.253 27.238 27.740 -0.415 0.000 1.612 62 C HN 0.702 nan 8.230 nan 0.000 0.550 63 C N 4.127 123.244 119.300 -0.305 0.000 2.613 63 C HA 0.642 4.942 4.460 -0.266 0.000 0.273 63 C C 1.539 176.417 174.990 -0.186 0.000 1.304 63 C CA 0.622 59.383 59.018 -0.428 0.000 1.702 63 C CB -1.895 25.407 27.740 -0.729 0.000 1.792 63 C HN 2.328 nan 8.230 nan 0.000 0.588 64 G N 1.488 110.215 108.800 -0.122 0.000 2.542 64 G HA2 -0.169 3.632 3.960 -0.266 0.000 0.235 64 G HA3 -0.169 3.632 3.960 -0.266 0.000 0.235 64 G C -0.462 174.325 174.900 -0.188 0.000 1.286 64 G CA -0.209 44.847 45.100 -0.073 0.000 0.904 64 G HN 0.728 nan 8.290 nan 0.000 0.577 65 L N 1.073 122.099 121.223 -0.328 0.000 2.559 65 L HA 0.149 4.330 4.340 -0.266 0.000 0.282 65 L C 0.558 177.087 176.870 -0.569 0.000 1.232 65 L CA 0.094 54.607 54.840 -0.545 0.000 0.885 65 L CB 0.293 41.734 42.059 -1.030 0.000 1.131 65 L HN 0.578 nan 8.230 nan 0.000 0.498 66 D N 2.835 123.095 120.400 -0.234 0.000 2.470 66 D HA 0.050 4.531 4.640 -0.266 0.000 0.226 66 D C 0.797 177.116 176.300 0.032 0.000 1.196 66 D CA -0.059 53.874 54.000 -0.112 0.000 0.979 66 D CB 0.350 41.057 40.800 -0.155 0.000 1.059 66 D HN 0.250 nan 8.370 nan 0.000 0.515 67 F N 1.405 121.458 119.950 0.172 0.000 2.216 67 F HA 0.026 4.394 4.527 -0.264 0.000 0.300 67 F C 2.554 178.446 175.800 0.154 0.000 1.085 67 F CA 0.978 59.077 58.000 0.164 0.000 1.326 67 F CB -0.570 38.501 39.000 0.118 0.000 1.027 67 F HN 0.444 nan 8.300 nan 0.000 0.497 68 G N -1.219 107.753 108.800 0.286 0.000 2.440 68 G HA2 -0.350 3.450 3.960 -0.266 0.000 0.218 68 G HA3 -0.350 3.450 3.960 -0.266 0.000 0.218 68 G C 1.622 176.595 174.900 0.122 0.000 1.154 68 G CA 0.965 46.166 45.100 0.168 0.000 0.767 68 G HN 0.432 nan 8.290 nan 0.000 0.552 69 Y N 0.500 120.777 120.300 -0.038 0.000 2.163 69 Y HA 0.038 4.429 4.550 -0.264 0.000 0.288 69 Y C 2.346 178.190 175.900 -0.093 0.000 1.136 69 Y CA 1.454 59.468 58.100 -0.144 0.000 1.147 69 Y CB -0.265 37.990 38.460 -0.341 0.000 0.987 69 Y HN 0.172 nan 8.280 nan 0.000 0.509 70 F N -1.592 118.476 119.950 0.197 0.000 2.259 70 F HA -0.130 4.236 4.527 -0.268 0.000 0.298 70 F C 2.506 178.312 175.800 0.009 0.000 1.088 70 F CA 1.148 59.188 58.000 0.067 0.000 1.358 70 F CB -0.555 38.411 39.000 -0.056 0.000 1.040 70 F HN -0.036 nan 8.300 nan 0.000 0.505 71 V N 0.686 120.717 119.914 0.194 0.000 2.626 71 V HA -0.206 3.755 4.120 -0.266 0.000 0.252 71 V C 2.320 178.426 176.094 0.019 0.000 1.067 71 V CA 1.565 63.925 62.300 0.099 0.000 1.081 71 V CB -0.361 31.528 31.823 0.110 0.000 0.686 71 V HN 0.235 nan 8.190 nan 0.000 0.468 72 R N -0.775 119.693 120.500 -0.053 0.000 2.083 72 R HA -0.186 3.994 4.340 -0.266 0.000 0.237 72 R C 2.120 178.289 176.300 -0.219 0.000 1.137 72 R CA 2.170 58.161 56.100 -0.183 0.000 0.951 72 R CB -0.652 29.452 30.300 -0.326 0.000 0.851 72 R HN 0.627 nan 8.270 nan 0.000 0.434 73 H N 0.325 119.306 119.070 -0.147 0.000 2.326 73 H HA -0.064 4.334 4.556 -0.264 0.000 0.301 73 H C 2.004 177.312 175.328 -0.033 0.000 1.081 73 H CA 1.093 57.079 56.048 -0.103 0.000 1.334 73 H CB -0.078 29.614 29.762 -0.117 0.000 1.385 73 H HN -0.024 nan 8.280 nan 0.000 0.504 74 L N 0.612 121.904 121.223 0.115 0.000 2.081 74 L HA -0.180 4.000 4.340 -0.266 0.000 0.212 74 L C 2.376 179.273 176.870 0.046 0.000 1.080 74 L CA 1.594 56.476 54.840 0.071 0.000 0.754 74 L CB -0.881 41.204 42.059 0.042 0.000 0.893 74 L HN 0.270 nan 8.230 nan 0.000 0.433 75 R N -0.646 119.866 120.500 0.021 0.000 2.115 75 R HA -0.098 4.083 4.340 -0.266 0.000 0.226 75 R C 1.976 178.274 176.300 -0.003 0.000 1.100 75 R CA 0.791 56.896 56.100 0.008 0.000 0.980 75 R CB 0.171 30.468 30.300 -0.006 0.000 0.875 75 R HN 0.411 nan 8.270 nan 0.000 0.445 76 N N 0.532 119.220 118.700 -0.019 0.000 2.028 76 N HA -0.142 4.438 4.740 -0.266 0.000 0.194 76 N C -0.031 175.485 175.510 0.009 0.000 1.050 76 N CA 1.326 54.365 53.050 -0.018 0.000 0.848 76 N CB -0.114 38.351 38.487 -0.038 0.000 1.038 76 N HN 0.133 nan 8.380 nan 0.000 0.423 77 D N -0.738 119.679 120.400 0.028 0.000 2.358 77 D HA 0.292 4.773 4.640 -0.266 0.000 0.253 77 D C 0.393 176.727 176.300 0.056 0.000 1.288 77 D CA -0.310 53.714 54.000 0.039 0.000 0.950 77 D CB 0.782 41.607 40.800 0.040 0.000 1.197 77 D HN -0.145 nan 8.370 nan 0.000 0.550 78 R N 1.933 122.466 120.500 0.056 0.000 2.094 78 R HA -0.202 3.979 4.340 -0.266 0.000 0.239 78 R C 1.696 178.044 176.300 0.080 0.000 1.137 78 R CA 1.876 58.019 56.100 0.072 0.000 0.943 78 R CB -0.208 30.133 30.300 0.067 0.000 0.850 78 R HN 0.333 nan 8.270 nan 0.000 0.433 79 N N -0.681 118.058 118.700 0.064 0.000 2.080 79 N HA -0.113 4.467 4.740 -0.266 0.000 0.189 79 N C 1.459 177.008 175.510 0.065 0.000 1.036 79 N CA 2.059 55.146 53.050 0.062 0.000 0.846 79 N CB -0.280 38.235 38.487 0.047 0.000 1.015 79 N HN 0.074 nan 8.380 nan 0.000 0.423 80 T N -0.206 114.383 114.554 0.059 0.000 2.857 80 T HA 0.108 4.298 4.350 -0.266 0.000 0.266 80 T C 1.783 176.525 174.700 0.070 0.000 1.048 80 T CA 1.131 63.266 62.100 0.058 0.000 1.139 80 T CB -0.466 68.432 68.868 0.050 0.000 0.874 80 T HN 0.403 nan 8.240 nan 0.000 0.455 81 A N 1.864 124.732 122.820 0.080 0.000 1.930 81 A HA -0.068 4.093 4.320 -0.266 0.000 0.217 81 A C 2.561 180.202 177.584 0.095 0.000 1.175 81 A CA 1.949 54.041 52.037 0.093 0.000 0.627 81 A CB -0.765 18.305 19.000 0.115 0.000 0.815 81 A HN 0.584 nan 8.150 nan 0.000 0.443 82 S N -0.467 115.301 115.700 0.115 0.000 2.383 82 S HA -0.087 4.224 4.470 -0.266 0.000 0.227 82 S C 1.749 176.440 174.600 0.153 0.000 1.026 82 S CA 1.295 59.598 58.200 0.171 0.000 0.981 82 S CB -0.508 62.826 63.200 0.224 0.000 0.818 82 S HN 0.195 nan 8.310 nan 0.000 0.472 83 L N 2.234 123.521 121.223 0.107 0.000 2.012 83 L HA -0.024 4.157 4.340 -0.266 0.000 0.210 83 L C 2.680 179.598 176.870 0.080 0.000 1.073 83 L CA 1.732 56.622 54.840 0.084 0.000 0.748 83 L CB -1.335 40.763 42.059 0.064 0.000 0.891 83 L HN 0.446 nan 8.230 nan 0.000 0.431 84 E N -1.431 118.814 120.200 0.076 0.000 2.047 84 E HA -0.250 3.941 4.350 -0.266 0.000 0.191 84 E C 2.213 178.858 176.600 0.075 0.000 0.987 84 E CA 1.135 57.576 56.400 0.068 0.000 0.799 84 E CB -0.206 29.529 29.700 0.059 0.000 0.752 84 E HN 0.393 nan 8.360 nan 0.000 0.449 85 M N 0.713 120.355 119.600 0.070 0.000 2.073 85 M HA -0.208 4.113 4.480 -0.266 0.000 0.258 85 M C 2.294 178.623 176.300 0.049 0.000 1.070 85 M CA 1.452 56.747 55.300 -0.009 0.000 1.103 85 M CB -0.014 32.495 32.600 -0.151 0.000 1.321 85 M HN 0.010 nan 8.290 nan 0.000 0.405 86 V N 0.478 120.482 119.914 0.149 0.000 2.358 86 V HA -0.295 3.665 4.120 -0.266 0.000 0.246 86 V C 1.821 177.975 176.094 0.099 0.000 1.047 86 V CA 2.389 64.784 62.300 0.159 0.000 1.035 86 V CB -0.771 31.134 31.823 0.137 0.000 0.658 86 V HN 0.598 nan 8.190 nan 0.000 0.452 87 D N -0.143 120.307 120.400 0.083 0.000 2.116 87 D HA -0.242 4.238 4.640 -0.266 0.000 0.193 87 D C 2.275 178.623 176.300 0.080 0.000 0.998 87 D CA 2.108 56.151 54.000 0.071 0.000 0.836 87 D CB -0.160 40.677 40.800 0.061 0.000 0.951 87 D HN 0.496 nan 8.370 nan 0.000 0.449 88 T N -1.533 113.068 114.554 0.078 0.000 2.904 88 T HA -0.077 4.114 4.350 -0.266 0.000 0.267 88 T C 2.152 176.922 174.700 0.116 0.000 1.059 88 T CA 1.129 63.278 62.100 0.082 0.000 1.137 88 T CB -0.489 68.419 68.868 0.067 0.000 0.879 88 T HN 0.235 nan 8.240 nan 0.000 0.467 89 I N 0.736 121.372 120.570 0.109 0.000 2.163 89 I HA -0.027 3.983 4.170 -0.266 0.000 0.240 89 I C 2.811 179.053 176.117 0.208 0.000 1.081 89 I CA 1.454 62.858 61.300 0.173 0.000 1.353 89 I CB -0.369 37.714 38.000 0.140 0.000 1.054 89 I HN 0.247 nan 8.210 nan 0.000 0.407 90 K N 1.075 121.556 120.400 0.136 0.000 2.059 90 K HA -0.244 3.917 4.320 -0.266 0.000 0.212 90 K C 1.980 178.654 176.600 0.123 0.000 1.050 90 K CA 1.928 58.279 56.287 0.106 0.000 0.927 90 K CB -0.082 32.460 32.500 0.070 0.000 0.714 90 K HN 0.293 nan 8.250 nan 0.000 0.447 91 N N -0.178 118.602 118.700 0.133 0.000 2.188 91 N HA -0.147 4.434 4.740 -0.266 0.000 0.184 91 N C 1.689 177.309 175.510 0.183 0.000 1.018 91 N CA 0.985 54.111 53.050 0.127 0.000 0.858 91 N CB -0.278 38.270 38.487 0.100 0.000 0.989 91 N HN 0.148 nan 8.380 nan 0.000 0.426 92 F N 2.495 122.488 119.950 0.070 0.000 2.043 92 F HA -0.202 4.172 4.527 -0.255 0.000 0.297 92 F C 2.308 178.246 175.800 0.230 0.000 1.121 92 F CA 1.118 59.188 58.000 0.116 0.000 1.199 92 F CB -0.696 38.376 39.000 0.120 0.000 0.968 92 F HN -0.252 nan 8.300 nan 0.000 0.478 93 V N 0.860 120.879 119.914 0.174 0.000 2.287 93 V HA -0.363 3.598 4.120 -0.266 0.000 0.248 93 V C 2.444 178.594 176.094 0.095 0.000 1.053 93 V CA 2.286 64.632 62.300 0.077 0.000 1.027 93 V CB -1.000 30.876 31.823 0.088 0.000 0.646 93 V HN 0.527 nan 8.190 nan 0.000 0.447 94 N N -0.160 118.590 118.700 0.082 0.000 2.149 94 N HA -0.194 4.387 4.740 -0.266 0.000 0.188 94 N C 1.754 177.287 175.510 0.038 0.000 1.019 94 N CA 1.948 55.034 53.050 0.060 0.000 0.857 94 N CB -0.004 38.515 38.487 0.053 0.000 0.997 94 N HN 0.529 nan 8.380 nan 0.000 0.426 95 T N 0.353 114.901 114.554 -0.009 0.000 2.699 95 T HA -0.135 4.055 4.350 -0.266 0.000 0.268 95 T C 1.510 176.100 174.700 -0.183 0.000 1.036 95 T CA 1.298 63.331 62.100 -0.112 0.000 1.147 95 T CB -0.436 68.294 68.868 -0.229 0.000 0.862 95 T HN 0.222 nan 8.240 nan 0.000 0.446 96 F N 0.766 120.624 119.950 -0.154 0.000 2.146 96 F HA 0.105 4.496 4.527 -0.227 0.000 0.298 96 F C 2.199 177.995 175.800 -0.007 0.000 1.096 96 F CA 0.594 58.516 58.000 -0.131 0.000 1.275 96 F CB -0.575 38.293 39.000 -0.219 0.000 1.008 96 F HN 0.108 nan 8.300 nan 0.000 0.480 97 I N -0.437 120.235 120.570 0.170 0.000 2.226 97 I HA -0.268 3.742 4.170 -0.266 0.000 0.245 97 I C 2.063 178.237 176.117 0.096 0.000 1.100 97 I CA 1.124 62.492 61.300 0.115 0.000 1.374 97 I CB -0.390 37.656 38.000 0.076 0.000 1.057 97 I HN 0.156 nan 8.210 nan 0.000 0.413 98 Q N -0.086 119.764 119.800 0.083 0.000 2.424 98 Q HA 0.064 4.245 4.340 -0.266 0.000 0.204 98 Q C 0.402 176.438 176.000 0.059 0.000 0.933 98 Q CA 0.124 55.958 55.803 0.052 0.000 0.929 98 Q CB -0.168 28.586 28.738 0.026 0.000 1.037 98 Q HN 0.309 nan 8.270 nan 0.000 0.511 99 F N 2.187 122.105 119.950 -0.054 0.000 2.578 99 F HA -0.069 4.425 4.527 -0.055 0.000 0.381 99 F C 1.342 177.123 175.800 -0.032 0.000 1.069 99 F CA 0.729 58.686 58.000 -0.071 0.000 1.231 99 F CB 0.658 39.587 39.000 -0.119 0.000 1.086 99 F HN -0.176 nan 8.300 nan 0.000 0.564 100 K N 3.629 123.746 120.400 -0.471 0.000 2.262 100 K HA 0.043 4.203 4.320 -0.266 0.000 0.200 100 K C 0.319 176.806 176.600 -0.189 0.000 1.049 100 K CA 0.481 56.611 56.287 -0.262 0.000 0.979 100 K CB 0.228 32.572 32.500 -0.259 0.000 0.773 100 K HN 0.504 nan 8.250 nan 0.000 0.474 101 K N 1.618 121.840 120.400 -0.297 0.000 2.118 101 K HA 0.196 4.357 4.320 -0.266 0.000 0.264 101 K C -2.645 174.083 176.600 0.214 0.000 1.000 101 K CA -2.232 54.054 56.287 -0.002 0.000 0.929 101 K CB 0.705 33.234 32.500 0.049 0.000 1.021 101 K HN -0.210 nan 8.250 nan 0.000 0.463 102 P HA -0.001 nan 4.420 nan 0.000 0.266 102 P C -0.719 176.677 177.300 0.160 0.000 1.195 102 P CA 0.455 63.635 63.100 0.135 0.000 0.768 102 P CB 0.348 32.099 31.700 0.085 0.000 0.838 103 I N 2.773 123.411 120.570 0.115 0.000 2.355 103 I HA 0.203 4.214 4.170 -0.266 0.000 0.288 103 I C -0.206 175.885 176.117 -0.044 0.000 0.999 103 I CA -1.027 60.304 61.300 0.051 0.000 1.163 103 I CB 1.614 39.648 38.000 0.055 0.000 1.316 103 I HN -0.039 nan 8.210 nan 0.000 0.454 104 V N 7.228 127.052 119.914 -0.150 0.000 2.432 104 V HA 0.227 4.188 4.120 -0.266 0.000 0.275 104 V C 0.078 176.021 176.094 -0.251 0.000 1.043 104 V CA -0.544 61.523 62.300 -0.390 0.000 0.925 104 V CB 1.870 33.251 31.823 -0.736 0.000 0.985 104 V HN 0.475 nan 8.190 nan 0.000 0.466 105 V N 5.083 124.839 119.914 -0.263 0.000 2.398 105 V HA 0.554 4.515 4.120 -0.266 0.000 0.286 105 V C 0.214 176.164 176.094 -0.240 0.000 1.026 105 V CA 0.104 62.287 62.300 -0.195 0.000 0.868 105 V CB 2.038 33.752 31.823 -0.181 0.000 0.982 105 V HN 0.909 nan 8.190 nan 0.000 0.443 106 S N 5.662 121.266 115.700 -0.161 0.000 2.448 106 S HA 0.560 4.871 4.470 -0.266 0.000 0.320 106 S C -0.783 173.819 174.600 0.003 0.000 1.071 106 S CA -0.558 57.645 58.200 0.004 0.000 1.113 106 S CB 0.887 64.074 63.200 -0.022 0.000 0.972 106 S HN 0.679 nan 8.310 nan 0.000 0.465 107 V N 6.825 126.720 119.914 -0.032 0.000 2.318 107 V HA 0.247 4.208 4.120 -0.266 0.000 0.271 107 V C 0.889 176.853 176.094 -0.216 0.000 1.030 107 V CA -0.581 61.529 62.300 -0.316 0.000 0.844 107 V CB 0.507 32.066 31.823 -0.440 0.000 1.015 107 V HN 0.997 nan 8.190 nan 0.000 0.460 108 N N 3.291 121.945 118.700 -0.076 0.000 2.353 108 N HA 0.375 4.955 4.740 -0.266 0.000 0.185 108 N C 0.607 175.991 175.510 -0.210 0.000 1.098 108 N CA 0.434 53.373 53.050 -0.185 0.000 0.872 108 N CB 0.707 39.245 38.487 0.085 0.000 0.970 108 N HN 0.698 nan 8.380 nan 0.000 0.467 109 G N -0.454 108.212 108.800 -0.222 0.000 2.489 109 G HA2 0.312 4.113 3.960 -0.266 0.000 0.305 109 G HA3 0.312 4.113 3.960 -0.266 0.000 0.305 109 G C -3.215 171.394 174.900 -0.485 0.000 1.311 109 G CA -1.108 43.826 45.100 -0.276 0.000 0.813 109 G HN -0.166 nan 8.290 nan 0.000 0.480 110 P HA 0.384 nan 4.420 nan 0.000 0.262 110 P C -0.355 176.518 177.300 -0.711 0.000 1.182 110 P CA 0.381 62.789 63.100 -1.154 0.000 0.761 110 P CB 0.978 31.778 31.700 -1.499 0.000 0.795 111 A N 4.850 127.240 122.820 -0.716 0.000 2.258 111 A HA 0.639 4.799 4.320 -0.266 0.000 0.316 111 A C -0.370 177.091 177.584 -0.205 0.000 1.279 111 A CA -0.543 51.341 52.037 -0.254 0.000 0.876 111 A CB -0.064 18.902 19.000 -0.057 0.000 1.170 111 A HN 0.467 nan 8.150 nan 0.000 0.520 112 I N 2.442 122.923 120.570 -0.150 0.000 2.498 112 I HA 0.604 4.614 4.170 -0.266 0.000 0.290 112 I C 1.029 177.206 176.117 0.101 0.000 1.032 112 I CA 0.119 61.384 61.300 -0.058 0.000 1.073 112 I CB 1.996 39.883 38.000 -0.189 0.000 1.251 112 I HN 1.046 nan 8.210 nan 0.000 0.426 113 G N 4.244 113.143 108.800 0.164 0.000 2.591 113 G HA2 -0.362 3.438 3.960 -0.266 0.000 0.298 113 G HA3 -0.362 3.438 3.960 -0.266 0.000 0.298 113 G C 0.623 175.686 174.900 0.272 0.000 1.195 113 G CA 0.664 45.939 45.100 0.292 0.000 0.989 113 G HN 0.656 nan 8.290 nan 0.000 0.551 114 L N 2.271 123.682 121.223 0.312 0.000 2.187 114 L HA 0.204 4.385 4.340 -0.266 0.000 0.213 114 L C 2.918 179.917 176.870 0.214 0.000 1.100 114 L CA 3.149 58.142 54.840 0.255 0.000 0.765 114 L CB -0.931 41.255 42.059 0.213 0.000 0.904 114 L HN 1.032 nan 8.230 nan 0.000 0.437 115 G N -1.537 107.363 108.800 0.168 0.000 2.509 115 G HA2 -0.104 3.696 3.960 -0.266 0.000 0.218 115 G HA3 -0.104 3.696 3.960 -0.266 0.000 0.218 115 G C 1.403 176.465 174.900 0.270 0.000 1.124 115 G CA 0.645 45.861 45.100 0.194 0.000 0.776 115 G HN 0.597 nan 8.290 nan 0.000 0.547 116 A N 0.705 123.664 122.820 0.231 0.000 2.035 116 A HA 0.252 4.412 4.320 -0.266 0.000 0.208 116 A C 2.558 180.325 177.584 0.306 0.000 1.206 116 A CA 1.431 53.639 52.037 0.285 0.000 0.773 116 A CB -0.344 18.848 19.000 0.320 0.000 0.878 116 A HN 0.549 nan 8.150 nan 0.000 0.469 117 S N 1.136 116.990 115.700 0.258 0.000 2.423 117 S HA -0.138 4.173 4.470 -0.266 0.000 0.231 117 S C 1.871 176.528 174.600 0.095 0.000 1.014 117 S CA 1.166 59.474 58.200 0.181 0.000 0.965 117 S CB -0.940 62.334 63.200 0.122 0.000 0.785 117 S HN 0.780 nan 8.310 nan 0.000 0.495 118 I N -0.610 119.983 120.570 0.038 0.000 2.546 118 I HA 0.000 4.011 4.170 -0.266 0.000 0.255 118 I C 2.150 178.175 176.117 -0.153 0.000 1.163 118 I CA 0.727 61.911 61.300 -0.193 0.000 1.457 118 I CB -0.682 37.042 38.000 -0.460 0.000 1.092 118 I HN 0.188 nan 8.210 nan 0.000 0.434 119 L N 1.369 122.592 121.223 -0.000 0.000 2.013 119 L HA -0.127 4.054 4.340 -0.266 0.000 0.212 119 L C -0.123 176.739 176.870 -0.014 0.000 1.073 119 L CA 1.672 56.500 54.840 -0.020 0.000 0.753 119 L CB -2.384 39.657 42.059 -0.029 0.000 0.890 119 L HN 0.261 nan 8.230 nan 0.000 0.432 120 P HA -0.115 nan 4.420 nan 0.000 0.228 120 P C 1.510 178.832 177.300 0.036 0.000 1.151 120 P CA 1.116 64.248 63.100 0.052 0.000 0.770 120 P CB 0.039 31.828 31.700 0.149 0.000 0.786 121 L N -2.744 118.479 121.223 0.001 0.000 2.558 121 L HA 0.051 4.231 4.340 -0.266 0.000 0.225 121 L C 1.079 178.007 176.870 0.097 0.000 1.128 121 L CA 0.032 54.889 54.840 0.030 0.000 0.868 121 L CB -0.506 41.536 42.059 -0.028 0.000 1.006 121 L HN 0.008 nan 8.230 nan 0.000 0.454 122 C N -0.403 118.937 119.300 0.066 0.000 2.478 122 C HA 0.177 4.478 4.460 -0.266 0.000 0.379 122 C C 1.609 176.628 174.990 0.047 0.000 1.470 122 C CA -0.662 58.414 59.018 0.097 0.000 2.066 122 C CB 1.195 28.988 27.740 0.088 0.000 2.001 122 C HN 0.385 nan 8.230 nan 0.000 0.550 123 D N -0.574 119.839 120.400 0.022 0.000 2.431 123 D HA 0.229 4.710 4.640 -0.266 0.000 0.227 123 D C -0.266 176.019 176.300 -0.025 0.000 1.030 123 D CA 0.849 54.856 54.000 0.012 0.000 0.897 123 D CB 0.399 41.218 40.800 0.032 0.000 1.058 123 D HN 0.355 nan 8.370 nan 0.000 0.500 124 L N 1.083 122.240 121.223 -0.110 0.000 2.422 124 L HA 0.439 4.619 4.340 -0.266 0.000 0.264 124 L C -1.035 175.680 176.870 -0.257 0.000 0.984 124 L CA -0.843 53.899 54.840 -0.164 0.000 0.819 124 L CB 3.359 45.242 42.059 -0.293 0.000 1.330 124 L HN -0.350 nan 8.230 nan 0.000 0.410 125 V N 1.026 120.886 119.914 -0.089 0.000 2.349 125 V HA 0.402 4.362 4.120 -0.266 0.000 0.284 125 V C -1.229 175.017 176.094 0.254 0.000 1.014 125 V CA -0.450 61.823 62.300 -0.045 0.000 0.826 125 V CB 1.388 33.161 31.823 -0.084 0.000 1.009 125 V HN 0.526 nan 8.190 nan 0.000 0.431 126 W N 3.380 124.711 121.300 0.052 0.000 2.417 126 W HA 0.826 5.333 4.660 -0.254 0.000 0.315 126 W C 0.098 176.739 176.519 0.203 0.000 1.045 126 W CA -1.328 56.133 57.345 0.194 0.000 1.221 126 W CB 1.780 31.294 29.460 0.089 0.000 1.309 126 W HN 0.595 nan 8.180 nan 0.000 0.453 127 A N 3.792 126.908 122.820 0.493 0.000 2.356 127 A HA 0.394 4.555 4.320 -0.266 0.000 0.310 127 A C -0.088 177.521 177.584 0.042 0.000 1.075 127 A CA -0.808 51.360 52.037 0.218 0.000 0.746 127 A CB 1.067 20.230 19.000 0.271 0.000 1.221 127 A HN 0.549 nan 8.150 nan 0.000 0.443 128 N N 1.489 119.767 118.700 -0.703 0.000 2.356 128 N HA -0.093 4.488 4.740 -0.266 0.000 0.252 128 N C 1.300 176.718 175.510 -0.154 0.000 1.241 128 N CA 0.923 53.580 53.050 -0.655 0.000 0.861 128 N CB 0.758 38.691 38.487 -0.923 0.000 1.075 128 N HN 0.823 nan 8.380 nan 0.000 0.461 129 E N 2.747 122.932 120.200 -0.024 0.000 2.267 129 E HA -0.185 4.006 4.350 -0.266 0.000 0.197 129 E C 0.293 176.915 176.600 0.037 0.000 0.998 129 E CA 0.996 57.419 56.400 0.040 0.000 0.830 129 E CB 0.090 29.820 29.700 0.050 0.000 0.751 129 E HN 0.392 nan 8.360 nan 0.000 0.491 130 K N 0.562 120.955 120.400 -0.013 0.000 2.393 130 K HA 0.269 4.429 4.320 -0.266 0.000 0.193 130 K C 0.592 177.206 176.600 0.023 0.000 1.026 130 K CA 0.480 56.781 56.287 0.023 0.000 1.064 130 K CB 0.518 33.021 32.500 0.004 0.000 0.833 130 K HN 0.206 nan 8.250 nan 0.000 0.521 131 A N 2.021 124.791 122.820 -0.084 0.000 2.386 131 A HA 0.390 4.550 4.320 -0.266 0.000 0.248 131 A C -0.054 177.440 177.584 -0.149 0.000 1.082 131 A CA -0.436 51.440 52.037 -0.269 0.000 0.789 131 A CB 0.241 19.005 19.000 -0.394 0.000 1.025 131 A HN 0.347 nan 8.150 nan 0.000 0.490 132 W N -0.415 120.592 121.300 -0.489 0.000 3.032 132 W HA 0.752 5.254 4.660 -0.263 0.000 0.341 132 W C -2.425 173.619 176.519 -0.792 0.000 1.202 132 W CA -1.479 55.629 57.345 -0.395 0.000 1.132 132 W CB 0.808 30.208 29.460 -0.100 0.000 1.465 132 W HN 0.434 nan 8.180 nan 0.000 0.576 133 F N 1.466 121.609 119.950 0.322 0.000 2.547 133 F HA 0.464 4.830 4.527 -0.268 0.000 0.316 133 F C -0.055 175.892 175.800 0.246 0.000 1.121 133 F CA -0.802 57.288 58.000 0.149 0.000 0.911 133 F CB 2.462 41.483 39.000 0.035 0.000 1.179 133 F HN 0.314 nan 8.300 nan 0.000 0.443 134 Q N 1.202 121.189 119.800 0.311 0.000 2.320 134 Q HA 0.443 4.623 4.340 -0.266 0.000 0.272 134 Q C -1.311 174.736 176.000 0.079 0.000 1.023 134 Q CA -0.672 55.272 55.803 0.234 0.000 0.855 134 Q CB 2.565 31.511 28.738 0.346 0.000 1.367 134 Q HN 0.775 nan 8.270 nan 0.000 0.406 135 T N 0.202 114.720 114.554 -0.060 0.000 3.390 135 T HA 0.427 4.617 4.350 -0.266 0.000 0.351 135 T C -2.514 171.752 174.700 -0.725 0.000 1.759 135 T CA -1.594 60.236 62.100 -0.448 0.000 1.561 135 T CB 0.684 69.279 68.868 -0.456 0.000 1.011 135 T HN 0.361 nan 8.240 nan 0.000 0.689 136 P HA 0.165 nan 4.420 nan 0.000 0.225 136 P C 0.192 176.893 177.300 -0.998 0.000 1.768 136 P CA -0.486 62.194 63.100 -0.700 0.000 0.943 136 P CB -0.441 30.925 31.700 -0.555 0.000 1.936 137 Y N 0.892 120.897 120.300 -0.491 0.000 2.165 137 Y HA -0.198 4.191 4.550 -0.267 0.000 0.286 137 Y C 2.653 178.435 175.900 -0.197 0.000 1.155 137 Y CA 2.061 59.987 58.100 -0.290 0.000 1.164 137 Y CB -1.956 36.451 38.460 -0.088 0.000 0.978 137 Y HN 0.227 nan 8.280 nan 0.000 0.513 138 T N -4.344 110.201 114.554 -0.014 0.000 2.951 138 T HA -0.110 4.080 4.350 -0.266 0.000 0.268 138 T C 1.777 176.460 174.700 -0.028 0.000 1.073 138 T CA 1.567 63.665 62.100 -0.004 0.000 1.134 138 T CB -0.769 68.101 68.868 0.004 0.000 0.884 138 T HN 0.259 nan 8.240 nan 0.000 0.479 139 T N 1.764 116.249 114.554 -0.116 0.000 2.812 139 T HA 0.085 4.276 4.350 -0.266 0.000 0.264 139 T C 1.403 176.084 174.700 -0.032 0.000 1.042 139 T CA 0.862 62.929 62.100 -0.055 0.000 1.140 139 T CB -0.435 68.392 68.868 -0.069 0.000 0.870 139 T HN 0.312 nan 8.240 nan 0.000 0.445 140 F N 1.412 121.189 119.950 -0.288 0.000 2.134 140 F HA 0.205 4.572 4.527 -0.267 0.000 0.299 140 F C 2.227 177.889 175.800 -0.230 0.000 1.097 140 F CA 0.510 58.186 58.000 -0.540 0.000 1.264 140 F CB -1.256 37.453 39.000 -0.484 0.000 1.001 140 F HN 0.377 nan 8.300 nan 0.000 0.479 141 G N 0.577 109.443 108.800 0.110 0.000 2.215 141 G HA2 -0.137 3.663 3.960 -0.266 0.000 0.198 141 G HA3 -0.137 3.663 3.960 -0.266 0.000 0.198 141 G C -0.181 174.783 174.900 0.107 0.000 1.047 141 G CA 0.072 45.228 45.100 0.093 0.000 0.747 141 G HN 0.604 nan 8.290 nan 0.000 0.495 142 Q N -0.719 119.154 119.800 0.121 0.000 2.495 142 Q HA 0.809 4.990 4.340 -0.266 0.000 0.287 142 Q C 0.329 176.269 176.000 -0.100 0.000 1.078 142 Q CA -0.365 55.441 55.803 0.005 0.000 0.793 142 Q CB 1.424 30.234 28.738 0.119 0.000 1.459 142 Q HN 0.745 nan 8.270 nan 0.000 0.422 143 S N 0.152 115.699 115.700 -0.255 0.000 2.634 143 S HA 0.553 4.863 4.470 -0.266 0.000 0.261 143 S C -2.315 171.912 174.600 -0.621 0.000 1.271 143 S CA -0.964 57.043 58.200 -0.321 0.000 0.985 143 S CB 0.022 63.060 63.200 -0.269 0.000 0.968 143 S HN 0.558 nan 8.310 nan 0.000 0.568 144 P HA 0.334 nan 4.420 nan 0.000 0.272 144 P C -0.881 176.031 177.300 -0.647 0.000 1.230 144 P CA -0.205 62.272 63.100 -1.039 0.000 0.788 144 P CB 0.275 31.689 31.700 -0.476 0.000 0.949 145 D N -1.735 118.371 120.400 -0.490 0.000 2.585 145 D HA 0.489 4.970 4.640 -0.266 0.000 0.254 145 D C 0.602 176.873 176.300 -0.048 0.000 1.067 145 D CA -0.824 53.083 54.000 -0.155 0.000 1.090 145 D CB -0.177 40.619 40.800 -0.007 0.000 1.408 145 D HN 0.564 nan 8.370 nan 0.000 0.554 146 G N -1.337 107.465 108.800 0.004 0.000 2.187 146 G HA2 -0.334 3.467 3.960 -0.266 0.000 0.261 146 G HA3 -0.334 3.467 3.960 -0.266 0.000 0.261 146 G C 0.913 175.790 174.900 -0.039 0.000 1.000 146 G CA 0.318 45.418 45.100 0.000 0.000 0.718 146 G HN 1.466 nan 8.290 nan 0.000 0.519 147 C N -1.403 117.861 119.300 -0.060 0.000 4.392 147 C HA -0.264 4.037 4.460 -0.266 0.000 0.280 147 C C 2.635 177.566 174.990 -0.099 0.000 1.381 147 C CA 1.515 60.496 59.018 -0.061 0.000 1.871 147 C CB -2.747 24.981 27.740 -0.019 0.000 1.323 147 C HN 2.053 nan 8.230 nan 0.000 0.772 148 S N 1.227 116.804 115.700 -0.204 0.000 2.507 148 S HA -0.096 4.214 4.470 -0.266 0.000 0.235 148 S C 1.666 176.077 174.600 -0.315 0.000 0.988 148 S CA 1.470 59.395 58.200 -0.458 0.000 0.944 148 S CB -0.372 62.251 63.200 -0.961 0.000 0.762 148 S HN 1.380 nan 8.310 nan 0.000 0.526 149 S N 2.389 117.979 115.700 -0.183 0.000 2.442 149 S HA -0.054 4.257 4.470 -0.266 0.000 0.236 149 S C 1.782 176.360 174.600 -0.036 0.000 1.007 149 S CA 0.919 59.057 58.200 -0.103 0.000 0.965 149 S CB -0.873 62.263 63.200 -0.106 0.000 0.773 149 S HN 0.934 nan 8.310 nan 0.000 0.504 150 I N -0.951 119.606 120.570 -0.021 0.000 4.124 150 I HA 0.199 4.209 4.170 -0.266 0.000 0.311 150 I C 2.188 178.346 176.117 0.067 0.000 1.259 150 I CA 0.559 61.871 61.300 0.021 0.000 1.315 150 I CB -0.495 37.511 38.000 0.010 0.000 1.223 150 I HN 0.263 nan 8.210 nan 0.000 0.441 151 T N -0.773 113.834 114.554 0.088 0.000 2.904 151 T HA 0.023 4.213 4.350 -0.266 0.000 0.267 151 T C 1.634 176.520 174.700 0.309 0.000 1.059 151 T CA 1.000 63.200 62.100 0.167 0.000 1.137 151 T CB -0.610 68.364 68.868 0.176 0.000 0.879 151 T HN 0.258 nan 8.240 nan 0.000 0.467 152 F N 2.589 122.549 119.950 0.018 0.000 2.098 152 F HA 0.255 4.621 4.527 -0.268 0.000 0.294 152 F C -0.536 175.270 175.800 0.010 0.000 1.107 152 F CA -0.230 57.780 58.000 0.016 0.000 1.234 152 F CB -1.889 37.132 39.000 0.035 0.000 1.002 152 F HN 0.196 nan 8.300 nan 0.000 0.472 153 P HA -0.164 nan 4.420 nan 0.000 0.218 153 P C 1.374 178.718 177.300 0.073 0.000 1.148 153 P CA 1.882 65.047 63.100 0.108 0.000 0.822 153 P CB -0.079 31.669 31.700 0.080 0.000 0.784 154 K N -0.658 119.790 120.400 0.079 0.000 2.155 154 K HA -0.028 4.133 4.320 -0.266 0.000 0.203 154 K C 2.074 178.694 176.600 0.034 0.000 1.052 154 K CA 1.317 57.635 56.287 0.051 0.000 0.948 154 K CB -0.321 32.210 32.500 0.052 0.000 0.728 154 K HN 0.261 nan 8.250 nan 0.000 0.448 155 M N -0.722 118.897 119.600 0.032 0.000 2.486 155 M HA 0.121 4.442 4.480 -0.266 0.000 0.264 155 M C 1.560 177.843 176.300 -0.027 0.000 1.125 155 M CA 1.192 56.487 55.300 -0.008 0.000 1.144 155 M CB 0.262 32.840 32.600 -0.037 0.000 1.353 155 M HN 0.016 nan 8.290 nan 0.000 0.466 156 M N -0.837 118.751 119.600 -0.020 0.000 2.327 156 M HA 0.585 4.906 4.480 -0.266 0.000 0.365 156 M C 0.252 176.550 176.300 -0.004 0.000 0.992 156 M CA 0.155 55.437 55.300 -0.031 0.000 0.985 156 M CB 1.073 33.630 32.600 -0.071 0.000 1.673 156 M HN 0.250 nan 8.290 nan 0.000 0.586 157 G N 2.407 111.216 108.800 0.014 0.000 2.716 157 G HA2 -0.204 3.596 3.960 -0.266 0.000 0.686 157 G HA3 -0.204 3.596 3.960 -0.266 0.000 0.686 157 G C -0.057 174.865 174.900 0.036 0.000 1.337 157 G CA 0.016 45.128 45.100 0.021 0.000 0.829 157 G HN 0.426 nan 8.290 nan 0.000 0.599 158 K N 0.775 121.197 120.400 0.036 0.000 2.097 158 K HA 0.031 4.192 4.320 -0.266 0.000 0.205 158 K C 2.895 179.521 176.600 0.044 0.000 1.050 158 K CA 2.089 58.403 56.287 0.045 0.000 0.938 158 K CB -0.368 32.152 32.500 0.033 0.000 0.718 158 K HN 0.983 nan 8.250 nan 0.000 0.442 159 A N 0.719 123.557 122.820 0.030 0.000 1.877 159 A HA -0.137 4.024 4.320 -0.266 0.000 0.216 159 A C 2.234 179.836 177.584 0.030 0.000 1.186 159 A CA 2.135 54.188 52.037 0.026 0.000 0.620 159 A CB -0.674 18.336 19.000 0.016 0.000 0.822 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 S N -0.419 115.296 115.700 0.025 0.000 2.402 160 S HA 0.047 4.357 4.470 -0.266 0.000 0.229 160 S C 2.260 176.887 174.600 0.045 0.000 1.021 160 S CA 0.987 59.199 58.200 0.020 0.000 0.974 160 S CB -0.386 62.812 63.200 -0.003 0.000 0.800 160 S HN 0.779 nan 8.310 nan 0.000 0.484 161 A N 2.277 125.144 122.820 0.078 0.000 1.902 161 A HA -0.151 4.009 4.320 -0.266 0.000 0.217 161 A C 1.816 179.506 177.584 0.176 0.000 1.181 161 A CA 1.737 53.876 52.037 0.170 0.000 0.623 161 A CB -0.825 18.297 19.000 0.204 0.000 0.818 161 A HN 0.611 nan 8.150 nan 0.000 0.443 162 N N -0.363 118.402 118.700 0.109 0.000 2.309 162 N HA -0.111 4.469 4.740 -0.266 0.000 0.182 162 N C 1.490 177.044 175.510 0.073 0.000 1.018 162 N CA 0.883 53.985 53.050 0.087 0.000 0.876 162 N CB -0.063 38.458 38.487 0.056 0.000 0.972 162 N HN 0.416 nan 8.380 nan 0.000 0.434 163 E N 0.766 121.002 120.200 0.061 0.000 2.118 163 E HA -0.192 3.999 4.350 -0.266 0.000 0.195 163 E C 1.805 178.440 176.600 0.057 0.000 0.992 163 E CA 1.092 57.519 56.400 0.045 0.000 0.804 163 E CB -0.109 29.608 29.700 0.029 0.000 0.741 163 E HN 0.552 nan 8.360 nan 0.000 0.458 164 M N -0.091 119.568 119.600 0.098 0.000 2.134 164 M HA -0.067 4.253 4.480 -0.266 0.000 0.262 164 M C 2.488 178.853 176.300 0.109 0.000 1.076 164 M CA 1.155 56.532 55.300 0.128 0.000 1.143 164 M CB -0.291 32.449 32.600 0.233 0.000 1.346 164 M HN 0.036 nan 8.290 nan 0.000 0.421 165 L N -0.359 120.964 121.223 0.166 0.000 2.109 165 L HA -0.154 4.026 4.340 -0.266 0.000 0.207 165 L C 2.283 179.230 176.870 0.129 0.000 1.086 165 L CA 0.644 55.593 54.840 0.181 0.000 0.760 165 L CB -0.457 41.714 42.059 0.187 0.000 0.910 165 L HN 0.298 nan 8.230 nan 0.000 0.437 166 I N -0.235 120.383 120.570 0.079 0.000 2.685 166 I HA 0.012 4.023 4.170 -0.266 0.000 0.251 166 I C 2.612 178.743 176.117 0.023 0.000 1.102 166 I CA 1.203 62.531 61.300 0.047 0.000 1.442 166 I CB -1.250 36.772 38.000 0.037 0.000 1.194 166 I HN 0.077 nan 8.210 nan 0.000 0.448 167 A N 0.224 123.057 122.820 0.022 0.000 2.067 167 A HA 0.247 4.407 4.320 -0.266 0.000 0.217 167 A C 1.837 179.418 177.584 -0.006 0.000 1.156 167 A CA 1.090 53.132 52.037 0.009 0.000 0.683 167 A CB -0.703 18.304 19.000 0.013 0.000 0.808 167 A HN 0.615 nan 8.150 nan 0.000 0.455 168 G N -0.642 108.148 108.800 -0.016 0.000 2.160 168 G HA2 -0.254 3.546 3.960 -0.266 0.000 0.244 168 G HA3 -0.254 3.546 3.960 -0.266 0.000 0.244 168 G C 0.171 175.060 174.900 -0.018 0.000 1.022 168 G CA 0.238 45.309 45.100 -0.049 0.000 0.741 168 G HN 0.633 nan 8.290 nan 0.000 0.508 169 R N 0.028 120.531 120.500 0.005 0.000 2.594 169 R HA 0.391 4.571 4.340 -0.266 0.000 0.272 169 R C 0.506 176.831 176.300 0.041 0.000 1.074 169 R CA 0.016 56.123 56.100 0.011 0.000 1.105 169 R CB 0.659 30.966 30.300 0.011 0.000 1.008 169 R HN 0.283 nan 8.270 nan 0.000 0.472 170 K N 2.041 122.455 120.400 0.024 0.000 2.143 170 K HA 0.295 4.455 4.320 -0.266 0.000 0.272 170 K C -0.745 175.911 176.600 0.093 0.000 1.001 170 K CA -0.712 55.622 56.287 0.079 0.000 0.915 170 K CB 0.809 33.262 32.500 -0.078 0.000 1.047 170 K HN 0.020 nan 8.250 nan 0.000 0.458 171 L N 2.377 123.720 121.223 0.200 0.000 2.313 171 L HA 0.225 4.406 4.340 -0.266 0.000 0.283 171 L C 0.553 177.612 176.870 0.315 0.000 1.013 171 L CA -0.287 54.667 54.840 0.189 0.000 0.816 171 L CB 1.331 43.475 42.059 0.142 0.000 1.236 171 L HN 0.797 nan 8.230 nan 0.000 0.419 172 T N -0.233 114.447 114.554 0.210 0.000 2.734 172 T HA 0.269 4.459 4.350 -0.266 0.000 0.314 172 T C 1.470 176.363 174.700 0.322 0.000 1.057 172 T CA 0.081 62.332 62.100 0.251 0.000 1.047 172 T CB 0.566 69.514 68.868 0.133 0.000 0.991 172 T HN 0.637 nan 8.240 nan 0.000 0.540 173 A N 0.862 123.889 122.820 0.346 0.000 1.940 173 A HA -0.115 4.046 4.320 -0.266 0.000 0.219 173 A C 2.523 180.179 177.584 0.119 0.000 1.176 173 A CA 1.922 54.158 52.037 0.332 0.000 0.631 173 A CB -0.879 18.281 19.000 0.266 0.000 0.814 173 A HN 0.853 nan 8.150 nan 0.000 0.446 174 R N 0.318 120.874 120.500 0.093 0.000 2.075 174 R HA -0.117 4.063 4.340 -0.266 0.000 0.232 174 R C 2.234 178.540 176.300 0.011 0.000 1.126 174 R CA 1.778 57.901 56.100 0.039 0.000 0.963 174 R CB -0.316 30.005 30.300 0.035 0.000 0.858 174 R HN 0.837 nan 8.270 nan 0.000 0.435 175 E N -0.757 119.457 120.200 0.024 0.000 2.158 175 E HA -0.069 4.122 4.350 -0.266 0.000 0.191 175 E C 1.722 178.293 176.600 -0.049 0.000 0.982 175 E CA 0.980 57.377 56.400 -0.004 0.000 0.823 175 E CB -0.197 29.509 29.700 0.010 0.000 0.766 175 E HN 0.301 nan 8.360 nan 0.000 0.468 176 A N 1.364 124.140 122.820 -0.074 0.000 1.972 176 A HA -0.148 4.013 4.320 -0.266 0.000 0.219 176 A C 2.397 179.850 177.584 -0.218 0.000 1.169 176 A CA 1.251 53.151 52.037 -0.229 0.000 0.635 176 A CB -1.089 17.596 19.000 -0.526 0.000 0.810 176 A HN 0.527 nan 8.150 nan 0.000 0.446 177 C N -0.905 118.313 119.300 -0.135 0.000 2.453 177 C HA 0.126 4.427 4.460 -0.266 0.000 0.277 177 C C 3.193 178.138 174.990 -0.075 0.000 1.262 177 C CA 1.066 60.028 59.018 -0.093 0.000 1.718 177 C CB -1.223 26.492 27.740 -0.042 0.000 2.031 177 C HN 0.680 nan 8.230 nan 0.000 0.480 178 A N -0.405 122.379 122.820 -0.061 0.000 2.070 178 A HA -0.102 4.059 4.320 -0.266 0.000 0.220 178 A C 1.964 179.509 177.584 -0.064 0.000 1.159 178 A CA 1.485 53.491 52.037 -0.051 0.000 0.656 178 A CB -0.291 18.687 19.000 -0.037 0.000 0.800 178 A HN 0.607 nan 8.150 nan 0.000 0.453 179 K N -1.478 118.865 120.400 -0.094 0.000 2.387 179 K HA 0.214 4.375 4.320 -0.266 0.000 0.198 179 K C 1.118 177.635 176.600 -0.139 0.000 1.022 179 K CA 0.647 56.866 56.287 -0.113 0.000 1.128 179 K CB 0.072 32.491 32.500 -0.135 0.000 0.853 179 K HN 0.707 nan 8.250 nan 0.000 0.523 180 G N 1.462 110.185 108.800 -0.128 0.000 2.179 180 G HA2 -0.288 3.513 3.960 -0.266 0.000 0.260 180 G HA3 -0.288 3.513 3.960 -0.266 0.000 0.260 180 G C 0.761 175.565 174.900 -0.160 0.000 0.977 180 G CA 0.492 45.523 45.100 -0.115 0.000 0.641 180 G HN 0.332 nan 8.290 nan 0.000 0.533 181 L N 0.358 121.427 121.223 -0.255 0.000 2.095 181 L HA 0.474 4.655 4.340 -0.266 0.000 0.204 181 L C 1.415 178.088 176.870 -0.328 0.000 1.080 181 L CA 1.337 55.973 54.840 -0.339 0.000 0.759 181 L CB 0.031 41.783 42.059 -0.512 0.000 0.914 181 L HN 0.179 nan 8.230 nan 0.000 0.439 182 V N 0.062 119.778 119.914 -0.330 0.000 2.612 182 V HA 0.311 4.271 4.120 -0.266 0.000 0.301 182 V C 1.092 177.150 176.094 -0.060 0.000 1.046 182 V CA 0.399 62.574 62.300 -0.208 0.000 0.946 182 V CB 1.525 33.204 31.823 -0.240 0.000 1.003 182 V HN 0.453 nan 8.190 nan 0.000 0.459 183 S N 2.273 118.011 115.700 0.064 0.000 2.520 183 S HA 0.262 4.572 4.470 -0.266 0.000 0.219 183 S C 0.279 174.970 174.600 0.151 0.000 1.028 183 S CA -0.171 58.094 58.200 0.108 0.000 0.921 183 S CB 0.315 63.600 63.200 0.141 0.000 0.844 183 S HN 0.712 nan 8.310 nan 0.000 0.495 184 Q N 0.843 120.784 119.800 0.234 0.000 2.284 184 Q HA 0.552 4.732 4.340 -0.266 0.000 0.269 184 Q C -2.118 174.011 176.000 0.215 0.000 1.026 184 Q CA -0.565 55.309 55.803 0.119 0.000 0.831 184 Q CB 2.484 31.188 28.738 -0.057 0.000 1.322 184 Q HN 0.221 nan 8.270 nan 0.000 0.419 185 V N 4.384 124.339 119.914 0.068 0.000 2.472 185 V HA 0.576 4.536 4.120 -0.266 0.000 0.290 185 V C -0.611 175.534 176.094 0.085 0.000 1.037 185 V CA -0.248 62.151 62.300 0.164 0.000 0.908 185 V CB 1.000 32.868 31.823 0.075 0.000 0.985 185 V HN 0.624 nan 8.190 nan 0.000 0.454 186 F N 2.901 122.902 119.950 0.085 0.000 2.561 186 F HA 0.592 4.960 4.527 -0.266 0.000 0.321 186 F C 0.217 176.070 175.800 0.089 0.000 1.065 186 F CA -1.032 57.036 58.000 0.113 0.000 0.934 186 F CB 1.626 40.823 39.000 0.329 0.000 1.215 186 F HN 0.211 nan 8.300 nan 0.000 0.471 187 L N 1.121 122.496 121.223 0.254 0.000 2.467 187 L HA 0.085 4.266 4.340 -0.266 0.000 0.270 187 L C 1.532 178.517 176.870 0.192 0.000 1.205 187 L CA 0.018 54.956 54.840 0.163 0.000 0.828 187 L CB 0.724 42.844 42.059 0.102 0.000 1.101 187 L HN 0.802 nan 8.230 nan 0.000 0.479 188 T N 1.170 115.788 114.554 0.106 0.000 2.904 188 T HA -0.068 4.122 4.350 -0.266 0.000 0.267 188 T C 1.674 176.441 174.700 0.113 0.000 1.059 188 T CA 1.370 63.516 62.100 0.077 0.000 1.137 188 T CB -0.162 68.720 68.868 0.023 0.000 0.879 188 T HN 0.839 nan 8.240 nan 0.000 0.467 189 G N 0.778 109.638 108.800 0.100 0.000 2.446 189 G HA2 -0.143 3.658 3.960 -0.266 0.000 0.217 189 G HA3 -0.143 3.658 3.960 -0.266 0.000 0.217 189 G C 1.288 176.251 174.900 0.105 0.000 1.168 189 G CA 1.560 46.713 45.100 0.088 0.000 0.771 189 G HN 0.678 nan 8.290 nan 0.000 0.551 190 T N -3.096 111.537 114.554 0.131 0.000 3.448 190 T HA 0.326 4.517 4.350 -0.266 0.000 0.271 190 T C 1.087 175.877 174.700 0.150 0.000 1.002 190 T CA -0.516 61.653 62.100 0.115 0.000 0.995 190 T CB -0.012 68.902 68.868 0.077 0.000 1.153 190 T HN 0.053 nan 8.240 nan 0.000 0.510 191 F N 3.522 123.491 119.950 0.031 0.000 2.063 191 F HA -0.210 4.157 4.527 -0.267 0.000 0.298 191 F C 2.429 178.177 175.800 -0.086 0.000 1.109 191 F CA 2.568 60.555 58.000 -0.022 0.000 1.212 191 F CB -0.714 38.262 39.000 -0.041 0.000 0.973 191 F HN 0.448 nan 8.300 nan 0.000 0.480 192 T N -1.836 112.624 114.554 -0.157 0.000 2.821 192 T HA -0.176 4.015 4.350 -0.266 0.000 0.267 192 T C 1.719 176.315 174.700 -0.174 0.000 1.046 192 T CA 1.149 63.098 62.100 -0.251 0.000 1.139 192 T CB -0.513 68.320 68.868 -0.059 0.000 0.871 192 T HN 0.324 nan 8.240 nan 0.000 0.454 193 Q N 1.701 121.458 119.800 -0.071 0.000 2.084 193 Q HA -0.016 4.164 4.340 -0.266 0.000 0.202 193 Q C 2.196 178.168 176.000 -0.047 0.000 0.978 193 Q CA 1.722 57.504 55.803 -0.035 0.000 0.844 193 Q CB -0.723 28.018 28.738 0.006 0.000 0.898 193 Q HN 0.734 nan 8.270 nan 0.000 0.426 194 E N 0.294 120.471 120.200 -0.038 0.000 2.031 194 E HA -0.117 4.073 4.350 -0.266 0.000 0.193 194 E C 2.165 178.747 176.600 -0.029 0.000 0.994 194 E CA 1.328 57.754 56.400 0.044 0.000 0.800 194 E CB -0.069 29.797 29.700 0.277 0.000 0.752 194 E HN 0.080 nan 8.360 nan 0.000 0.447 195 V N 0.943 120.671 119.914 -0.310 0.000 2.332 195 V HA -0.286 3.675 4.120 -0.266 0.000 0.248 195 V C 2.293 178.333 176.094 -0.090 0.000 1.055 195 V CA 1.735 63.834 62.300 -0.335 0.000 1.038 195 V CB -0.309 31.122 31.823 -0.654 0.000 0.651 195 V HN 0.282 nan 8.190 nan 0.000 0.450 196 M N 0.020 119.546 119.600 -0.123 0.000 2.175 196 M HA -0.082 4.238 4.480 -0.266 0.000 0.264 196 M C 1.932 178.195 176.300 -0.062 0.000 1.063 196 M CA 1.686 56.934 55.300 -0.086 0.000 1.119 196 M CB -0.547 32.031 32.600 -0.038 0.000 1.377 196 M HN 0.484 nan 8.290 nan 0.000 0.415 197 I N -2.482 118.064 120.570 -0.039 0.000 2.315 197 I HA -0.260 3.750 4.170 -0.266 0.000 0.248 197 I C 1.656 177.752 176.117 -0.035 0.000 1.117 197 I CA 1.467 62.750 61.300 -0.029 0.000 1.404 197 I CB -1.185 36.803 38.000 -0.019 0.000 1.071 197 I HN 0.340 nan 8.210 nan 0.000 0.419 198 Q N 0.805 120.589 119.800 -0.026 0.000 2.123 198 Q HA -0.116 4.065 4.340 -0.266 0.000 0.199 198 Q C 2.339 178.415 176.000 0.128 0.000 0.966 198 Q CA 1.378 57.184 55.803 0.004 0.000 0.845 198 Q CB -0.092 28.534 28.738 -0.187 0.000 0.907 198 Q HN 0.493 nan 8.270 nan 0.000 0.439 199 I N 1.249 121.884 120.570 0.107 0.000 2.286 199 I HA -0.260 3.751 4.170 -0.266 0.000 0.248 199 I C 1.836 177.798 176.117 -0.257 0.000 1.115 199 I CA 1.531 62.757 61.300 -0.124 0.000 1.392 199 I CB 0.060 37.800 38.000 -0.434 0.000 1.065 199 I HN 0.000 nan 8.210 nan 0.000 0.418 200 K N 0.072 120.357 120.400 -0.191 0.000 2.097 200 K HA -0.159 4.002 4.320 -0.266 0.000 0.205 200 K C 1.958 178.498 176.600 -0.100 0.000 1.050 200 K CA 1.501 57.740 56.287 -0.080 0.000 0.938 200 K CB -0.141 32.362 32.500 0.005 0.000 0.718 200 K HN 0.414 nan 8.250 nan 0.000 0.442 201 E N 0.825 120.949 120.200 -0.126 0.000 2.058 201 E HA -0.204 3.986 4.350 -0.266 0.000 0.194 201 E C 2.033 178.324 176.600 -0.515 0.000 0.997 201 E CA 1.111 57.375 56.400 -0.228 0.000 0.801 201 E CB -0.159 29.461 29.700 -0.132 0.000 0.746 201 E HN 0.242 nan 8.360 nan 0.000 0.450 202 L N 0.556 121.575 121.223 -0.341 0.000 2.046 202 L HA -0.141 4.040 4.340 -0.266 0.000 0.208 202 L C 2.530 179.243 176.870 -0.263 0.000 1.077 202 L CA 0.897 55.531 54.840 -0.345 0.000 0.747 202 L CB -0.456 41.605 42.059 0.003 0.000 0.896 202 L HN 0.137 nan 8.230 nan 0.000 0.432 203 A N -0.202 122.537 122.820 -0.134 0.000 2.172 203 A HA -0.141 4.020 4.320 -0.266 0.000 0.216 203 A C 2.406 179.973 177.584 -0.027 0.000 1.154 203 A CA 1.440 53.480 52.037 0.006 0.000 0.701 203 A CB -0.470 18.629 19.000 0.165 0.000 0.789 203 A HN 0.525 nan 8.150 nan 0.000 0.465 204 S N -1.431 114.165 115.700 -0.173 0.000 2.527 204 S HA 0.082 4.392 4.470 -0.266 0.000 0.222 204 S C 0.493 175.111 174.600 0.030 0.000 0.985 204 S CA -0.260 57.883 58.200 -0.095 0.000 0.921 204 S CB -0.472 62.657 63.200 -0.118 0.000 0.772 204 S HN 0.362 nan 8.310 nan 0.000 0.529 205 Y N 2.796 123.129 120.300 0.055 0.000 2.357 205 Y HA 0.368 4.756 4.550 -0.269 0.000 0.340 205 Y C 0.899 176.824 175.900 0.042 0.000 1.260 205 Y CA -2.148 55.980 58.100 0.046 0.000 1.425 205 Y CB -0.225 38.263 38.460 0.047 0.000 1.326 205 Y HN 0.219 nan 8.280 nan 0.000 0.580 206 N N 0.499 119.329 118.700 0.216 0.000 2.411 206 N HA 0.109 4.689 4.740 -0.266 0.000 0.261 206 N C 0.764 176.338 175.510 0.108 0.000 1.248 206 N CA 0.552 53.673 53.050 0.118 0.000 0.885 206 N CB 0.687 39.216 38.487 0.070 0.000 1.062 206 N HN 0.750 nan 8.380 nan 0.000 0.471 207 A N 4.228 127.097 122.820 0.082 0.000 1.933 207 A HA -0.140 4.021 4.320 -0.266 0.000 0.218 207 A C 1.958 179.570 177.584 0.047 0.000 1.175 207 A CA 1.157 53.234 52.037 0.067 0.000 0.628 207 A CB -0.546 18.484 19.000 0.050 0.000 0.814 207 A HN 0.832 nan 8.150 nan 0.000 0.444 208 I N -0.891 119.701 120.570 0.036 0.000 2.333 208 I HA -0.153 3.857 4.170 -0.266 0.000 0.246 208 I C 2.330 178.460 176.117 0.020 0.000 1.106 208 I CA 0.716 62.028 61.300 0.021 0.000 1.411 208 I CB -0.223 37.785 38.000 0.013 0.000 1.082 208 I HN 0.139 nan 8.210 nan 0.000 0.420 209 V N 1.277 121.205 119.914 0.024 0.000 2.252 209 V HA -0.319 3.641 4.120 -0.266 0.000 0.249 209 V C 2.434 178.543 176.094 0.025 0.000 1.056 209 V CA 1.909 64.217 62.300 0.014 0.000 1.022 209 V CB -0.590 31.232 31.823 -0.002 0.000 0.641 209 V HN 0.363 nan 8.190 nan 0.000 0.445 210 L N -0.383 120.873 121.223 0.055 0.000 2.042 210 L HA -0.251 3.929 4.340 -0.266 0.000 0.210 210 L C 2.607 179.507 176.870 0.050 0.000 1.076 210 L CA 2.202 57.086 54.840 0.073 0.000 0.749 210 L CB -0.499 41.627 42.059 0.112 0.000 0.893 210 L HN 0.436 nan 8.230 nan 0.000 0.432 211 E N -0.437 119.783 120.200 0.034 0.000 2.158 211 E HA -0.180 4.010 4.350 -0.266 0.000 0.191 211 E C 2.059 178.663 176.600 0.007 0.000 0.982 211 E CA 0.562 56.970 56.400 0.013 0.000 0.823 211 E CB 0.268 29.965 29.700 -0.004 0.000 0.766 211 E HN 0.348 nan 8.360 nan 0.000 0.468 212 E N 0.196 120.401 120.200 0.008 0.000 2.072 212 E HA -0.162 4.029 4.350 -0.266 0.000 0.191 212 E C 2.243 178.847 176.600 0.008 0.000 0.985 212 E CA 0.839 57.242 56.400 0.004 0.000 0.801 212 E CB -0.465 29.236 29.700 0.001 0.000 0.750 212 E HN 0.390 nan 8.360 nan 0.000 0.452 213 C N 1.466 120.773 119.300 0.012 0.000 2.413 213 C HA -0.108 4.193 4.460 -0.266 0.000 0.276 213 C C 2.642 177.646 174.990 0.023 0.000 1.236 213 C CA 0.512 59.540 59.018 0.016 0.000 1.735 213 C CB -0.621 27.132 27.740 0.020 0.000 2.031 213 C HN 0.373 nan 8.230 nan 0.000 0.474 214 K N 1.202 121.620 120.400 0.030 0.000 2.001 214 K HA -0.168 3.993 4.320 -0.266 0.000 0.214 214 K C 2.216 178.831 176.600 0.025 0.000 1.050 214 K CA 2.142 58.450 56.287 0.035 0.000 0.934 214 K CB -0.717 31.807 32.500 0.042 0.000 0.718 214 K HN 0.447 nan 8.250 nan 0.000 0.443 215 A N 1.089 123.916 122.820 0.013 0.000 1.940 215 A HA -0.140 4.020 4.320 -0.266 0.000 0.219 215 A C 2.369 179.958 177.584 0.008 0.000 1.176 215 A CA 1.390 53.430 52.037 0.005 0.000 0.631 215 A CB -0.513 18.485 19.000 -0.004 0.000 0.814 215 A HN 0.317 nan 8.150 nan 0.000 0.446 216 L N -0.862 120.366 121.223 0.009 0.000 2.156 216 L HA -0.099 4.081 4.340 -0.266 0.000 0.208 216 L C 2.442 179.319 176.870 0.012 0.000 1.095 216 L CA 0.583 55.428 54.840 0.008 0.000 0.770 216 L CB -0.296 41.767 42.059 0.006 0.000 0.914 216 L HN 0.251 nan 8.230 nan 0.000 0.439 217 V N 0.413 120.337 119.914 0.017 0.000 2.239 217 V HA -0.248 3.712 4.120 -0.266 0.000 0.242 217 V C 2.639 178.747 176.094 0.024 0.000 1.038 217 V CA 2.021 64.334 62.300 0.021 0.000 1.002 217 V CB -0.807 31.032 31.823 0.026 0.000 0.641 217 V HN 0.553 nan 8.190 nan 0.000 0.449 218 R N 0.226 120.743 120.500 0.028 0.000 2.139 218 R HA -0.260 3.920 4.340 -0.266 0.000 0.243 218 R C 2.246 178.560 176.300 0.023 0.000 1.145 218 R CA 2.062 58.181 56.100 0.032 0.000 0.976 218 R CB -1.744 28.578 30.300 0.038 0.000 0.866 218 R HN 0.499 nan 8.270 nan 0.000 0.449 219 C N 1.695 121.005 119.300 0.017 0.000 2.363 219 C HA -0.202 4.098 4.460 -0.266 0.000 0.274 219 C C 2.686 177.683 174.990 0.012 0.000 1.183 219 C CA 1.719 60.744 59.018 0.012 0.000 1.771 219 C CB -1.612 26.134 27.740 0.009 0.000 2.059 219 C HN 0.743 nan 8.230 nan 0.000 0.455 220 N N -0.652 118.057 118.700 0.013 0.000 2.459 220 N HA -0.047 4.534 4.740 -0.266 0.000 0.181 220 N C 1.390 176.909 175.510 0.014 0.000 1.046 220 N CA 1.075 54.132 53.050 0.012 0.000 0.904 220 N CB -0.071 38.423 38.487 0.012 0.000 0.964 220 N HN 0.639 nan 8.380 nan 0.000 0.444 221 I N -0.201 120.380 120.570 0.018 0.000 4.557 221 I HA -0.013 3.998 4.170 -0.266 0.000 0.333 221 I C 1.713 177.843 176.117 0.022 0.000 1.332 221 I CA 0.019 61.332 61.300 0.020 0.000 1.240 221 I CB 0.158 38.173 38.000 0.025 0.000 1.312 221 I HN -0.067 nan 8.210 nan 0.000 0.457 222 K N 1.085 121.498 120.400 0.022 0.000 2.020 222 K HA -0.240 3.920 4.320 -0.266 0.000 0.212 222 K C 1.989 178.601 176.600 0.019 0.000 1.050 222 K CA 1.911 58.212 56.287 0.024 0.000 0.929 222 K CB -0.110 32.403 32.500 0.021 0.000 0.714 222 K HN 0.224 nan 8.250 nan 0.000 0.443 223 L N 1.586 122.817 121.223 0.014 0.000 2.046 223 L HA -0.179 4.001 4.340 -0.266 0.000 0.208 223 L C 1.874 178.750 176.870 0.009 0.000 1.077 223 L CA 1.827 56.673 54.840 0.010 0.000 0.747 223 L CB -0.322 41.741 42.059 0.007 0.000 0.896 223 L HN 0.271 nan 8.230 nan 0.000 0.432 224 E N -0.771 119.435 120.200 0.010 0.000 2.077 224 E HA -0.236 3.954 4.350 -0.266 0.000 0.193 224 E C 2.254 178.859 176.600 0.008 0.000 0.989 224 E CA 1.486 57.891 56.400 0.008 0.000 0.800 224 E CB -0.227 29.480 29.700 0.011 0.000 0.746 224 E HN 0.498 nan 8.360 nan 0.000 0.452 225 L N 0.813 122.045 121.223 0.015 0.000 2.017 225 L HA -0.223 3.958 4.340 -0.266 0.000 0.208 225 L C 2.331 179.209 176.870 0.013 0.000 1.073 225 L CA 1.368 56.218 54.840 0.016 0.000 0.745 225 L CB -0.410 41.666 42.059 0.029 0.000 0.894 225 L HN 0.147 nan 8.230 nan 0.000 0.432 226 E N -0.227 119.982 120.200 0.015 0.000 2.051 226 E HA -0.264 3.926 4.350 -0.266 0.000 0.192 226 E C 2.234 178.836 176.600 0.005 0.000 0.991 226 E CA 1.219 57.627 56.400 0.013 0.000 0.799 226 E CB -0.126 29.582 29.700 0.014 0.000 0.748 226 E HN 0.554 nan 8.360 nan 0.000 0.449 227 Q N 0.451 120.251 119.800 0.001 0.000 2.084 227 Q HA -0.159 4.021 4.340 -0.266 0.000 0.202 227 Q C 2.259 178.251 176.000 -0.014 0.000 0.978 227 Q CA 1.435 57.235 55.803 -0.006 0.000 0.844 227 Q CB -0.221 28.514 28.738 -0.005 0.000 0.898 227 Q HN 0.250 nan 8.270 nan 0.000 0.426 228 A N 1.476 124.287 122.820 -0.015 0.000 1.877 228 A HA -0.263 3.897 4.320 -0.266 0.000 0.216 228 A C 1.917 179.479 177.584 -0.038 0.000 1.186 228 A CA 1.748 53.767 52.037 -0.029 0.000 0.620 228 A CB -0.790 18.194 19.000 -0.027 0.000 0.822 228 A HN 0.350 nan 8.150 nan 0.000 0.443 229 N N 0.002 118.689 118.700 -0.022 0.000 2.061 229 N HA -0.190 4.391 4.740 -0.266 0.000 0.193 229 N C 1.678 177.175 175.510 -0.021 0.000 1.030 229 N CA 1.987 55.027 53.050 -0.016 0.000 0.856 229 N CB -0.273 38.219 38.487 0.009 0.000 1.023 229 N HN 0.476 nan 8.380 nan 0.000 0.424 230 E N 0.471 120.662 120.200 -0.016 0.000 2.038 230 E HA -0.160 4.031 4.350 -0.266 0.000 0.195 230 E C 2.198 178.777 176.600 -0.035 0.000 1.000 230 E CA 0.990 57.379 56.400 -0.017 0.000 0.803 230 E CB -0.287 29.407 29.700 -0.010 0.000 0.750 230 E HN 0.488 nan 8.360 nan 0.000 0.448 231 R N 0.751 121.226 120.500 -0.041 0.000 2.083 231 R HA -0.138 4.042 4.340 -0.266 0.000 0.237 231 R C 2.417 178.666 176.300 -0.085 0.000 1.137 231 R CA 1.406 57.472 56.100 -0.056 0.000 0.951 231 R CB -0.288 29.981 30.300 -0.052 0.000 0.851 231 R HN 0.276 nan 8.270 nan 0.000 0.434 232 E N 0.142 120.282 120.200 -0.100 0.000 2.058 232 E HA -0.225 3.966 4.350 -0.266 0.000 0.194 232 E C 2.188 178.685 176.600 -0.172 0.000 0.997 232 E CA 1.618 57.928 56.400 -0.150 0.000 0.801 232 E CB -0.172 29.437 29.700 -0.153 0.000 0.746 232 E HN 0.355 nan 8.360 nan 0.000 0.450 233 C N 0.795 120.026 119.300 -0.116 0.000 2.425 233 C HA -0.116 4.185 4.460 -0.266 0.000 0.277 233 C C 2.450 177.380 174.990 -0.100 0.000 1.280 233 C CA 0.612 59.570 59.018 -0.099 0.000 1.744 233 C CB -0.806 26.916 27.740 -0.031 0.000 1.989 233 C HN 0.459 nan 8.230 nan 0.000 0.491 234 E N 0.344 120.496 120.200 -0.081 0.000 2.058 234 E HA -0.198 3.993 4.350 -0.266 0.000 0.194 234 E C 2.136 178.674 176.600 -0.104 0.000 0.997 234 E CA 1.609 57.967 56.400 -0.070 0.000 0.801 234 E CB -0.130 29.538 29.700 -0.054 0.000 0.746 234 E HN 0.470 nan 8.360 nan 0.000 0.450 235 V N 1.057 120.887 119.914 -0.140 0.000 2.343 235 V HA -0.246 3.715 4.120 -0.266 0.000 0.247 235 V C 2.244 178.177 176.094 -0.270 0.000 1.051 235 V CA 1.439 63.633 62.300 -0.176 0.000 1.036 235 V CB -0.403 31.311 31.823 -0.181 0.000 0.654 235 V HN 0.280 nan 8.190 nan 0.000 0.451 236 L N -0.517 120.476 121.223 -0.382 0.000 2.141 236 L HA -0.104 4.077 4.340 -0.266 0.000 0.209 236 L C 2.794 179.408 176.870 -0.425 0.000 1.094 236 L CA 1.125 55.544 54.840 -0.702 0.000 0.763 236 L CB -0.619 40.843 42.059 -0.996 0.000 0.908 236 L HN 0.238 nan 8.230 nan 0.000 0.437 237 R N 1.325 121.729 120.500 -0.160 0.000 2.091 237 R HA -0.185 3.996 4.340 -0.266 0.000 0.238 237 R C 2.084 178.385 176.300 0.002 0.000 1.136 237 R CA 1.728 57.827 56.100 -0.001 0.000 0.959 237 R CB -0.151 30.153 30.300 0.007 0.000 0.856 237 R HN 0.392 nan 8.270 nan 0.000 0.437 238 K N -0.232 120.135 120.400 -0.055 0.000 2.057 238 K HA -0.052 4.108 4.320 -0.266 0.000 0.206 238 K C 2.286 178.867 176.600 -0.032 0.000 1.050 238 K CA 1.449 57.714 56.287 -0.036 0.000 0.935 238 K CB -0.129 32.341 32.500 -0.051 0.000 0.715 238 K HN 0.198 nan 8.250 nan 0.000 0.439 239 I N -0.351 120.151 120.570 -0.113 0.000 2.286 239 I HA -0.211 3.800 4.170 -0.266 0.000 0.245 239 I C 1.821 177.989 176.117 0.086 0.000 1.104 239 I CA 0.908 62.154 61.300 -0.090 0.000 1.397 239 I CB -0.177 37.681 38.000 -0.236 0.000 1.072 239 I HN 0.265 nan 8.210 nan 0.000 0.417 240 W N 0.825 122.130 121.300 0.009 0.000 2.678 240 W HA 0.021 4.519 4.660 -0.269 0.000 0.256 240 W C 2.497 179.033 176.519 0.028 0.000 1.280 240 W CA 0.828 58.187 57.345 0.022 0.000 1.345 240 W CB -0.900 28.572 29.460 0.020 0.000 1.118 240 W HN 0.226 nan 8.180 nan 0.000 0.629 241 S N -0.866 114.968 115.700 0.224 0.000 2.577 241 S HA 0.116 4.426 4.470 -0.266 0.000 0.219 241 S C 0.769 175.429 174.600 0.100 0.000 0.962 241 S CA -0.057 58.228 58.200 0.140 0.000 0.921 241 S CB -0.421 62.843 63.200 0.105 0.000 0.789 241 S HN -0.003 nan 8.310 nan 0.000 0.497 242 S N 0.231 115.993 115.700 0.103 0.000 2.690 242 S HA 0.818 5.129 4.470 -0.266 0.000 0.291 242 S C 1.211 175.857 174.600 0.077 0.000 1.138 242 S CA -0.327 57.916 58.200 0.072 0.000 1.013 242 S CB 1.399 64.631 63.200 0.052 0.000 1.053 242 S HN 0.336 nan 8.310 nan 0.000 0.539 243 A N 0.970 123.824 122.820 0.057 0.000 1.898 243 A HA -0.059 4.102 4.320 -0.266 0.000 0.216 243 A C 2.253 179.872 177.584 0.058 0.000 1.181 243 A CA 1.453 53.522 52.037 0.053 0.000 0.620 243 A CB -1.158 17.866 19.000 0.040 0.000 0.819 243 A HN 0.916 nan 8.150 nan 0.000 0.442 244 Q N -0.755 119.077 119.800 0.054 0.000 2.096 244 Q HA -0.140 4.041 4.340 -0.266 0.000 0.204 244 Q C 2.209 178.255 176.000 0.077 0.000 0.982 244 Q CA 1.372 57.207 55.803 0.054 0.000 0.850 244 Q CB -0.442 28.320 28.738 0.041 0.000 0.901 244 Q HN 0.697 nan 8.270 nan 0.000 0.422 245 G N 0.980 109.840 108.800 0.099 0.000 2.421 245 G HA2 -0.214 3.587 3.960 -0.266 0.000 0.216 245 G HA3 -0.214 3.587 3.960 -0.266 0.000 0.216 245 G C 1.395 176.401 174.900 0.177 0.000 1.171 245 G CA 0.621 45.819 45.100 0.164 0.000 0.775 245 G HN 0.177 nan 8.290 nan 0.000 0.543 246 I N 1.317 121.971 120.570 0.140 0.000 2.163 246 I HA -0.175 3.835 4.170 -0.266 0.000 0.243 246 I C 2.562 178.728 176.117 0.082 0.000 1.085 246 I CA 1.734 63.095 61.300 0.102 0.000 1.347 246 I CB -1.193 36.855 38.000 0.079 0.000 1.044 246 I HN 0.427 nan 8.210 nan 0.000 0.408 247 E N 1.406 121.651 120.200 0.074 0.000 2.070 247 E HA -0.232 3.959 4.350 -0.266 0.000 0.197 247 E C 2.264 178.908 176.600 0.073 0.000 1.004 247 E CA 2.248 58.687 56.400 0.064 0.000 0.805 247 E CB 0.071 29.804 29.700 0.055 0.000 0.744 247 E HN 0.358 nan 8.360 nan 0.000 0.451 248 S N 0.334 116.084 115.700 0.083 0.000 2.370 248 S HA -0.183 4.127 4.470 -0.266 0.000 0.226 248 S C 1.867 176.525 174.600 0.097 0.000 1.033 248 S CA 1.512 59.766 58.200 0.091 0.000 1.011 248 S CB -0.271 62.983 63.200 0.091 0.000 0.852 248 S HN 0.383 nan 8.310 nan 0.000 0.457 249 M N 0.639 120.283 119.600 0.074 0.000 2.200 249 M HA -0.004 4.316 4.480 -0.266 0.000 0.265 249 M C 1.711 178.068 176.300 0.096 0.000 1.066 249 M CA 1.225 56.544 55.300 0.030 0.000 1.127 249 M CB -0.164 32.433 32.600 -0.005 0.000 1.379 249 M HN 0.258 nan 8.290 nan 0.000 0.420 250 L N 0.100 121.373 121.223 0.083 0.000 2.005 250 L HA -0.237 3.943 4.340 -0.266 0.000 0.207 250 L C 2.478 179.392 176.870 0.075 0.000 1.072 250 L CA 1.512 56.395 54.840 0.072 0.000 0.744 250 L CB -0.750 41.340 42.059 0.052 0.000 0.895 250 L HN 0.280 nan 8.230 nan 0.000 0.433 251 K N -0.474 119.975 120.400 0.082 0.000 2.032 251 K HA -0.332 3.828 4.320 -0.266 0.000 0.218 251 K C 2.289 178.953 176.600 0.107 0.000 1.054 251 K CA 2.381 58.719 56.287 0.085 0.000 0.941 251 K CB -0.521 32.036 32.500 0.095 0.000 0.720 251 K HN 0.159 nan 8.250 nan 0.000 0.449 252 Y N 0.885 121.209 120.300 0.039 0.000 2.081 252 Y HA -0.273 4.117 4.550 -0.266 0.000 0.280 252 Y C 1.946 177.891 175.900 0.075 0.000 1.163 252 Y CA 1.893 60.030 58.100 0.062 0.000 1.135 252 Y CB -0.499 37.984 38.460 0.038 0.000 0.970 252 Y HN -0.071 nan 8.280 nan 0.000 0.498 253 V N 0.555 120.469 119.914 0.001 0.000 2.343 253 V HA -0.293 3.667 4.120 -0.266 0.000 0.247 253 V C 2.133 178.178 176.094 -0.082 0.000 1.051 253 V CA 2.405 64.675 62.300 -0.050 0.000 1.036 253 V CB -0.578 31.298 31.823 0.087 0.000 0.654 253 V HN 0.452 nan 8.190 nan 0.000 0.451 254 E N -0.226 119.952 120.200 -0.037 0.000 2.107 254 E HA -0.051 4.140 4.350 -0.266 0.000 0.191 254 E C 0.550 177.121 176.600 -0.048 0.000 0.982 254 E CA 0.399 56.781 56.400 -0.030 0.000 0.809 254 E CB 0.004 29.702 29.700 -0.004 0.000 0.756 254 E HN 0.543 nan 8.360 nan 0.000 0.459 255 N N 0.798 119.465 118.700 -0.055 0.000 2.498 255 N HA 0.188 4.768 4.740 -0.266 0.000 0.287 255 N C -0.595 174.866 175.510 -0.081 0.000 1.097 255 N CA 0.267 53.291 53.050 -0.043 0.000 0.973 255 N CB 1.316 39.802 38.487 -0.001 0.000 1.153 255 N HN 0.085 nan 8.380 nan 0.000 0.472 256 K N 0.389 120.759 120.400 -0.050 0.000 6.362 256 K HA -0.208 3.953 4.320 -0.266 0.000 0.680 256 K C -0.382 176.163 176.600 -0.092 0.000 2.319 256 K CA 0.713 56.972 56.287 -0.048 0.000 1.675 256 K CB -1.811 nan 32.500 nan 0.000 1.858 256 K HN 0.522 nan 8.250 nan 0.000 0.286 257 I N 1.643 122.167 120.570 -0.077 0.000 3.660 257 I HA 0.406 4.416 4.170 -0.266 0.000 0.285 257 I C 0.575 176.632 176.117 -0.101 0.000 1.266 257 I CA -0.465 60.775 61.300 -0.101 0.000 0.987 257 I CB 1.211 39.150 38.000 -0.102 0.000 1.417 257 I HN 0.813 nan 8.210 nan 0.000 0.590 258 D N 1.342 121.610 120.400 -0.221 0.000 2.382 258 D HA 0.090 4.570 4.640 -0.266 0.000 0.245 258 D C 0.138 176.247 176.300 -0.319 0.000 1.120 258 D CA 0.204 53.923 54.000 -0.469 0.000 0.890 258 D CB 0.688 40.756 40.800 -1.221 0.000 1.201 258 D HN 0.439 nan 8.370 nan 0.000 0.433 259 E N 0.230 120.381 120.200 -0.081 0.000 2.474 259 E HA 0.098 4.289 4.350 -0.266 0.000 0.195 259 E C 0.081 176.904 176.600 0.372 0.000 1.039 259 E CA -0.113 56.378 56.400 0.152 0.000 0.881 259 E CB 0.155 29.992 29.700 0.228 0.000 0.970 259 E HN 0.452 nan 8.360 nan 0.000 0.486 260 F N 0.000 120.136 119.950 0.310 0.000 2.286 260 F HA 0.000 4.369 4.527 -0.264 0.000 0.279 260 F CA 0.000 58.129 58.000 0.214 0.000 1.383 260 F CB 0.000 39.028 39.000 0.047 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574