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 3mbh_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKVKKIAAVH DLSGXGRVSL TVVIPILSSX GFQVCPLPTA VLSNHTQYPG DATA SEQUENCE FSFLDLTDEX PKIIAEWKKL EVQFDAIYTG YLGSPRQIQI VSDFIKDFRQ DATA SEQUENCE PDSLIVADPV LGDNGRLYTN FDXEXVKEXR HLITKADVIT PNLTELFYLL DATA SEQUENCE DEPYKADSTD EELKEYLRLL SDKGPQVVII TSVPVHDEPH KTSVYAYNRQ DATA SEQUENCE GNRYWKVTCP YLPAHYPGTG DTFTSVITGS LXQGDSLPXA LDRATQFILQ DATA SEQUENCE GIRATFGYEY DNREGILLEK VLHNLDXPIQ XASYELI 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.502 175.510 -0.013 0.000 1.280 4 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 4 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 5 K N 0.661 121.054 120.400 -0.011 0.000 2.378 5 K HA 0.662 4.982 4.320 0.000 0.000 0.252 5 K C -1.463 175.136 176.600 -0.002 0.000 0.931 5 K CA -0.740 55.544 56.287 -0.005 0.000 0.794 5 K CB 2.442 34.941 32.500 -0.001 0.000 1.181 5 K HN -0.031 nan 8.250 nan 0.000 0.425 6 V N 4.473 124.392 119.914 0.007 0.000 2.487 6 V HA 0.279 4.399 4.120 0.000 0.000 0.298 6 V C -0.381 175.757 176.094 0.073 0.000 1.028 6 V CA -0.966 61.345 62.300 0.019 0.000 0.860 6 V CB 1.675 33.498 31.823 -0.001 0.000 0.991 6 V HN 0.737 nan 8.190 nan 0.000 0.427 7 K N 3.865 124.357 120.400 0.153 0.000 2.436 7 K HA 0.259 4.579 4.320 0.000 0.000 0.275 7 K C -0.321 176.408 176.600 0.215 0.000 0.999 7 K CA 0.019 56.426 56.287 0.199 0.000 0.980 7 K CB 0.670 33.346 32.500 0.292 0.000 0.919 7 K HN 0.516 nan 8.250 nan 0.000 0.484 8 K N 2.845 123.338 120.400 0.155 0.000 2.182 8 K HA 0.429 4.749 4.320 0.000 0.000 0.262 8 K C -0.374 176.373 176.600 0.245 0.000 0.957 8 K CA -0.509 55.891 56.287 0.188 0.000 0.842 8 K CB 1.275 33.861 32.500 0.144 0.000 1.099 8 K HN 0.398 nan 8.250 nan 0.000 0.438 9 I N 2.187 122.878 120.570 0.201 0.000 2.389 9 I HA 0.260 4.430 4.170 0.000 0.000 0.288 9 I C -0.156 175.959 176.117 -0.003 0.000 0.999 9 I CA -0.913 60.452 61.300 0.108 0.000 1.129 9 I CB 1.888 39.930 38.000 0.070 0.000 1.288 9 I HN 0.625 nan 8.210 nan 0.000 0.444 10 A N 5.437 128.063 122.820 -0.324 0.000 2.396 10 A HA 0.671 4.991 4.320 0.000 0.000 0.279 10 A C 0.272 177.795 177.584 -0.102 0.000 1.165 10 A CA -0.263 51.469 52.037 -0.509 0.000 0.824 10 A CB 0.145 18.537 19.000 -1.013 0.000 1.100 10 A HN 0.811 nan 8.150 nan 0.000 0.516 11 A N 3.192 126.002 122.820 -0.017 0.000 2.256 11 A HA 0.554 4.874 4.320 0.000 0.000 0.317 11 A C -0.302 177.334 177.584 0.087 0.000 1.318 11 A CA -0.418 51.653 52.037 0.057 0.000 0.894 11 A CB 0.396 19.402 19.000 0.010 0.000 1.165 11 A HN 0.989 nan 8.150 nan 0.000 0.525 12 V N 5.874 125.790 119.914 0.002 0.000 2.218 12 V HA 0.337 4.457 4.120 0.000 0.000 0.261 12 V C -0.112 175.799 176.094 -0.305 0.000 1.142 12 V CA -0.056 62.173 62.300 -0.117 0.000 0.965 12 V CB -1.106 30.649 31.823 -0.113 0.000 1.190 12 V HN 0.884 nan 8.190 nan 0.000 0.478 13 H N 1.834 120.858 119.070 -0.076 0.000 3.008 13 H HA 0.366 4.922 4.556 0.000 0.000 0.354 13 H C -0.904 174.427 175.328 0.005 0.000 1.252 13 H CA -0.814 55.217 56.048 -0.028 0.000 1.117 13 H CB 2.618 32.318 29.762 -0.102 0.000 1.857 13 H HN 0.654 nan 8.280 nan 0.000 0.547 14 D N 1.016 121.524 120.400 0.181 0.000 2.354 14 D HA 0.149 4.789 4.640 0.000 0.000 0.247 14 D C -0.245 176.066 176.300 0.018 0.000 1.138 14 D CA -0.606 53.439 54.000 0.076 0.000 0.958 14 D CB 1.952 42.772 40.800 0.032 0.000 1.144 14 D HN 0.094 nan 8.370 nan 0.000 0.458 15 L N 0.691 121.902 121.223 -0.020 0.000 2.280 15 L HA 0.310 4.650 4.340 0.000 0.000 0.287 15 L C -0.914 175.929 176.870 -0.044 0.000 1.023 15 L CA -0.094 54.730 54.840 -0.027 0.000 0.819 15 L CB 1.418 43.462 42.059 -0.025 0.000 1.212 15 L HN 0.328 nan 8.230 nan 0.000 0.420 16 S N 3.133 118.808 115.700 -0.041 0.000 2.478 16 S HA 0.727 5.198 4.470 0.000 0.000 0.312 16 S C 0.333 174.918 174.600 -0.025 0.000 1.094 16 S CA -0.385 57.790 58.200 -0.042 0.000 1.081 16 S CB 1.481 64.649 63.200 -0.053 0.000 1.007 16 S HN 0.923 nan 8.310 nan 0.000 0.475 20 R N 0.258 120.898 120.500 0.233 0.000 2.443 20 R HA 0.536 4.876 4.340 0.000 0.000 0.287 20 R C -0.153 176.221 176.300 0.124 0.000 1.425 20 R CA -0.459 55.729 56.100 0.146 0.000 1.300 20 R CB 1.427 31.809 30.300 0.137 0.000 1.129 20 R HN 0.717 nan 8.270 nan 0.000 0.577 21 V N -1.221 118.750 119.914 0.095 0.000 3.155 21 V HA 0.719 4.839 4.120 0.000 0.000 0.313 21 V C 0.813 176.919 176.094 0.019 0.000 1.162 21 V CA -0.171 62.159 62.300 0.049 0.000 1.048 21 V CB 1.643 33.466 31.823 0.001 0.000 1.092 21 V HN 0.852 nan 8.190 nan 0.000 0.447 22 S N 0.567 116.280 115.700 0.022 0.000 3.711 22 S HA -0.357 4.113 4.470 0.000 0.000 0.625 22 S C 1.054 175.581 174.600 -0.121 0.000 2.458 22 S CA 1.517 59.719 58.200 0.004 0.000 4.059 22 S CB -1.987 61.239 63.200 0.044 0.000 0.257 22 S HN 1.434 nan 8.310 nan 0.000 0.974 23 L N 2.279 123.451 121.223 -0.086 0.000 2.131 23 L HA -0.068 4.272 4.340 0.000 0.000 0.210 23 L C 3.036 179.870 176.870 -0.059 0.000 1.092 23 L CA 1.981 56.759 54.840 -0.104 0.000 0.759 23 L CB -1.257 40.780 42.059 -0.037 0.000 0.903 23 L HN 1.019 nan 8.230 nan 0.000 0.435 24 T N -4.530 110.009 114.554 -0.025 0.000 3.113 24 T HA -0.003 4.348 4.350 0.000 0.000 0.263 24 T C 1.503 176.212 174.700 0.015 0.000 1.143 24 T CA 0.459 62.560 62.100 0.002 0.000 1.090 24 T CB 0.040 68.919 68.868 0.017 0.000 0.922 24 T HN 0.105 nan 8.240 nan 0.000 0.521 25 V N 0.106 120.021 119.914 0.003 0.000 2.806 25 V HA 0.063 4.183 4.120 0.000 0.000 0.239 25 V C 2.686 178.783 176.094 0.005 0.000 1.113 25 V CA 0.423 62.741 62.300 0.029 0.000 1.137 25 V CB 0.078 31.935 31.823 0.057 0.000 0.865 25 V HN 0.310 nan 8.190 nan 0.000 0.482 26 V N 0.636 120.510 119.914 -0.067 0.000 2.287 26 V HA -0.293 3.827 4.120 0.000 0.000 0.248 26 V C 2.217 178.300 176.094 -0.018 0.000 1.053 26 V CA 2.464 64.719 62.300 -0.073 0.000 1.027 26 V CB -0.522 31.096 31.823 -0.342 0.000 0.646 26 V HN 0.428 nan 8.190 nan 0.000 0.447 27 I N 0.047 120.599 120.570 -0.029 0.000 2.113 27 I HA -0.152 4.018 4.170 0.000 0.000 0.238 27 I C -0.116 176.009 176.117 0.014 0.000 1.070 27 I CA 1.754 63.056 61.300 0.003 0.000 1.332 27 I CB -1.534 36.468 38.000 0.003 0.000 1.044 27 I HN 0.360 nan 8.210 nan 0.000 0.402 28 P HA -0.119 nan 4.420 nan 0.000 0.217 28 P C 1.879 179.172 177.300 -0.012 0.000 1.150 28 P CA 1.594 64.697 63.100 0.006 0.000 0.832 28 P CB -0.009 31.702 31.700 0.017 0.000 0.787 29 I N -1.281 119.283 120.570 -0.011 0.000 2.163 29 I HA -0.209 3.961 4.170 0.000 0.000 0.240 29 I C 2.382 178.480 176.117 -0.032 0.000 1.081 29 I CA 1.387 62.650 61.300 -0.063 0.000 1.353 29 I CB -0.674 37.279 38.000 -0.077 0.000 1.054 29 I HN -0.141 nan 8.210 nan 0.000 0.407 30 L N 0.398 121.645 121.223 0.040 0.000 2.093 30 L HA -0.176 4.164 4.340 0.000 0.000 0.208 30 L C 2.822 179.772 176.870 0.132 0.000 1.085 30 L CA 1.511 56.436 54.840 0.142 0.000 0.755 30 L CB -0.592 41.571 42.059 0.172 0.000 0.904 30 L HN 0.357 nan 8.230 nan 0.000 0.435 31 S N -1.418 114.317 115.700 0.059 0.000 2.368 31 S HA -0.087 4.383 4.470 0.000 0.000 0.225 31 S C 1.333 175.908 174.600 -0.042 0.000 1.030 31 S CA 0.555 58.764 58.200 0.014 0.000 0.999 31 S CB -0.451 62.756 63.200 0.012 0.000 0.844 31 S HN 0.293 nan 8.310 nan 0.000 0.459 35 F N 1.115 121.054 119.950 -0.017 0.000 2.492 35 F HA 0.637 5.164 4.527 0.000 0.000 0.327 35 F C 0.418 176.222 175.800 0.008 0.000 1.079 35 F CA -1.192 56.807 58.000 -0.002 0.000 0.967 35 F CB 1.837 40.839 39.000 0.003 0.000 1.169 35 F HN -0.026 nan 8.300 nan 0.000 0.472 36 Q N 1.863 121.779 119.800 0.194 0.000 2.288 36 Q HA 0.473 4.813 4.340 0.000 0.000 0.258 36 Q C -1.407 174.678 176.000 0.142 0.000 0.957 36 Q CA -0.392 55.485 55.803 0.123 0.000 0.919 36 Q CB 1.190 29.977 28.738 0.083 0.000 1.185 36 Q HN 0.596 nan 8.270 nan 0.000 0.408 37 V N 4.795 124.774 119.914 0.108 0.000 2.350 37 V HA 0.229 4.350 4.120 0.000 0.000 0.276 37 V C -0.483 175.658 176.094 0.078 0.000 1.028 37 V CA -0.727 61.628 62.300 0.092 0.000 0.860 37 V CB 1.141 33.007 31.823 0.072 0.000 0.990 37 V HN 0.887 nan 8.190 nan 0.000 0.453 38 C N 8.343 127.689 119.300 0.077 0.000 2.239 38 C HA 0.451 4.911 4.460 0.000 0.000 0.323 38 C C -2.101 172.962 174.990 0.121 0.000 1.205 38 C CA -1.440 57.626 59.018 0.080 0.000 1.584 38 C CB 0.421 28.189 27.740 0.046 0.000 2.201 38 C HN 0.629 nan 8.230 nan 0.000 0.475 39 P HA 0.240 nan 4.420 nan 0.000 0.280 39 P C -0.770 176.674 177.300 0.239 0.000 1.244 39 P CA -0.286 62.904 63.100 0.151 0.000 0.784 39 P CB 1.130 32.884 31.700 0.090 0.000 0.913 40 L N 6.113 127.402 121.223 0.110 0.000 2.371 40 L HA 0.437 4.777 4.340 0.000 0.000 0.262 40 L C -2.453 174.355 176.870 -0.103 0.000 1.054 40 L CA -2.630 52.147 54.840 -0.105 0.000 0.924 40 L CB 0.797 42.680 42.059 -0.293 0.000 1.295 40 L HN 0.162 nan 8.230 nan 0.000 0.441 41 P HA 0.164 nan 4.420 nan 0.000 0.271 41 P C 0.341 177.598 177.300 -0.073 0.000 1.220 41 P CA -0.098 62.971 63.100 -0.051 0.000 0.768 41 P CB 0.841 32.512 31.700 -0.048 0.000 0.848 42 T N 0.242 114.780 114.554 -0.026 0.000 3.051 42 T HA 0.464 4.814 4.350 0.000 0.000 0.255 42 T C 0.616 175.304 174.700 -0.019 0.000 1.085 42 T CA 0.365 62.457 62.100 -0.013 0.000 1.109 42 T CB 0.076 68.975 68.868 0.052 0.000 0.921 42 T HN 0.659 nan 8.240 nan 0.000 0.488 43 A N -0.045 122.746 122.820 -0.048 0.000 2.583 43 A HA 0.616 4.936 4.320 0.000 0.000 0.292 43 A C -1.738 175.744 177.584 -0.170 0.000 1.045 43 A CA -0.778 51.144 52.037 -0.193 0.000 0.672 43 A CB 1.150 20.014 19.000 -0.226 0.000 1.283 43 A HN 0.238 nan 8.150 nan 0.000 0.419 44 V N 1.379 121.145 119.914 -0.247 0.000 2.448 44 V HA 0.666 4.786 4.120 0.000 0.000 0.295 44 V C -0.892 175.120 176.094 -0.137 0.000 1.025 44 V CA -0.283 61.927 62.300 -0.151 0.000 0.859 44 V CB 1.024 32.779 31.823 -0.113 0.000 0.988 44 V HN 0.720 nan 8.190 nan 0.000 0.431 45 L N 3.167 124.359 121.223 -0.053 0.000 2.354 45 L HA 0.516 4.856 4.340 0.000 0.000 0.264 45 L C 1.283 178.165 176.870 0.021 0.000 1.008 45 L CA -0.083 54.782 54.840 0.041 0.000 0.819 45 L CB 2.158 44.255 42.059 0.065 0.000 1.339 45 L HN 0.653 nan 8.230 nan 0.000 0.420 46 S N 0.019 115.750 115.700 0.052 0.000 2.399 46 S HA 0.002 4.472 4.470 0.000 0.000 0.231 46 S C 0.452 175.026 174.600 -0.044 0.000 1.022 46 S CA 0.935 59.136 58.200 0.001 0.000 0.983 46 S CB -0.677 62.526 63.200 0.004 0.000 0.803 46 S HN 0.824 nan 8.310 nan 0.000 0.480 47 N N 0.005 118.690 118.700 -0.025 0.000 3.227 47 N HA 0.123 4.863 4.740 0.000 0.000 0.241 47 N C -1.254 174.218 175.510 -0.064 0.000 1.480 47 N CA -0.649 52.343 53.050 -0.096 0.000 0.886 47 N CB 0.456 38.782 38.487 -0.267 0.000 1.406 47 N HN 0.394 nan 8.380 nan 0.000 0.514 48 H N -1.536 117.560 119.070 0.043 0.000 2.745 48 H HA 0.236 4.792 4.556 0.000 0.000 0.373 48 H C 1.113 176.339 175.328 -0.171 0.000 1.226 48 H CA 0.559 56.522 56.048 -0.141 0.000 1.435 48 H CB 0.045 29.711 29.762 -0.160 0.000 1.461 48 H HN 0.702 nan 8.280 nan 0.000 0.616 49 T N -1.592 112.842 114.554 -0.200 0.000 3.219 49 T HA 0.026 4.376 4.350 0.000 0.000 0.249 49 T C 0.788 175.473 174.700 -0.026 0.000 1.099 49 T CA 0.107 61.956 62.100 -0.418 0.000 0.988 49 T CB -0.332 68.036 68.868 -0.832 0.000 0.999 49 T HN 0.716 nan 8.240 nan 0.000 0.550 50 Q N -0.377 119.522 119.800 0.165 0.000 2.360 50 Q HA 0.202 4.542 4.340 0.000 0.000 0.202 50 Q C -0.533 175.539 176.000 0.120 0.000 0.915 50 Q CA -0.116 55.726 55.803 0.065 0.000 0.943 50 Q CB 0.177 28.808 28.738 -0.179 0.000 1.064 50 Q HN 0.601 nan 8.270 nan 0.000 0.511 51 Y N 1.275 121.718 120.300 0.239 0.000 2.357 51 Y HA 0.013 4.563 4.550 0.000 0.000 0.340 51 Y C -1.145 174.850 175.900 0.159 0.000 1.260 51 Y CA -1.812 56.358 58.100 0.117 0.000 1.425 51 Y CB 0.168 38.623 38.460 -0.008 0.000 1.326 51 Y HN 0.004 nan 8.280 nan 0.000 0.580 52 P HA 0.038 nan 4.420 nan 0.000 0.221 52 P C 0.162 177.557 177.300 0.160 0.000 1.150 52 P CA 1.064 64.275 63.100 0.184 0.000 0.800 52 P CB 0.453 32.220 31.700 0.112 0.000 0.787 53 G N -0.484 108.411 108.800 0.159 0.000 2.574 53 G HA2 0.645 4.605 3.960 0.000 0.000 0.299 53 G HA3 0.645 4.605 3.960 0.000 0.000 0.299 53 G C -1.634 173.347 174.900 0.134 0.000 1.298 53 G CA -0.712 44.387 45.100 -0.002 0.000 0.952 53 G HN 0.104 nan 8.290 nan 0.000 0.477 54 F N -0.600 119.364 119.950 0.025 0.000 2.708 54 F HA 0.671 5.198 4.527 0.000 0.000 0.309 54 F C -0.117 175.719 175.800 0.061 0.000 1.120 54 F CA -1.409 56.608 58.000 0.028 0.000 0.978 54 F CB 0.837 39.874 39.000 0.061 0.000 1.283 54 F HN 0.671 nan 8.300 nan 0.000 0.439 55 S N 1.564 117.388 115.700 0.206 0.000 2.592 55 S HA 0.737 5.207 4.470 0.000 0.000 0.271 55 S C -1.121 173.731 174.600 0.419 0.000 1.326 55 S CA -0.353 57.958 58.200 0.185 0.000 1.024 55 S CB 1.571 64.827 63.200 0.093 0.000 0.921 55 S HN 0.942 nan 8.310 nan 0.000 0.527 56 F N 1.597 121.652 119.950 0.175 0.000 2.607 56 F HA 0.590 5.117 4.527 0.000 0.000 0.322 56 F C -1.711 174.163 175.800 0.123 0.000 1.176 56 F CA -1.031 57.097 58.000 0.213 0.000 0.977 56 F CB 1.582 40.797 39.000 0.357 0.000 1.242 56 F HN 0.678 nan 8.300 nan 0.000 0.465 57 L N 6.486 127.425 121.223 -0.475 0.000 2.342 57 L HA 0.465 4.805 4.340 0.000 0.000 0.276 57 L C -1.028 175.463 176.870 -0.632 0.000 0.997 57 L CA -0.295 54.327 54.840 -0.365 0.000 0.838 57 L CB 0.978 42.931 42.059 -0.177 0.000 1.224 57 L HN 0.584 nan 8.230 nan 0.000 0.416 58 D N 4.544 124.693 120.400 -0.418 0.000 2.343 58 D HA 0.130 4.770 4.640 0.000 0.000 0.255 58 D C 0.295 176.515 176.300 -0.134 0.000 1.187 58 D CA 0.260 54.123 54.000 -0.228 0.000 0.875 58 D CB 0.868 41.738 40.800 0.116 0.000 1.136 58 D HN 0.653 nan 8.370 nan 0.000 0.469 59 L N 3.688 124.834 121.223 -0.128 0.000 2.848 59 L HA 0.082 4.422 4.340 0.000 0.000 0.240 59 L C 1.905 178.727 176.870 -0.080 0.000 1.232 59 L CA -0.189 54.590 54.840 -0.101 0.000 1.031 59 L CB -0.061 41.929 42.059 -0.116 0.000 1.338 59 L HN 0.386 nan 8.230 nan 0.000 0.509 60 T N -0.556 113.968 114.554 -0.050 0.000 2.665 60 T HA -0.203 4.147 4.350 0.000 0.000 0.268 60 T C 1.340 176.006 174.700 -0.057 0.000 1.035 60 T CA 1.722 63.794 62.100 -0.045 0.000 1.151 60 T CB -0.054 68.803 68.868 -0.018 0.000 0.862 60 T HN 0.359 nan 8.240 nan 0.000 0.438 61 D N 0.327 120.697 120.400 -0.049 0.000 2.269 61 D HA 0.060 4.700 4.640 0.000 0.000 0.208 61 D C 1.281 177.540 176.300 -0.069 0.000 0.963 61 D CA 0.567 54.538 54.000 -0.049 0.000 0.864 61 D CB -0.083 40.696 40.800 -0.035 0.000 0.936 61 D HN 0.400 nan 8.370 nan 0.000 0.505 65 K N 0.341 120.661 120.400 -0.132 0.000 2.097 65 K HA 0.084 4.404 4.320 0.000 0.000 0.205 65 K C 1.792 178.280 176.600 -0.187 0.000 1.050 65 K CA 1.308 57.525 56.287 -0.118 0.000 0.938 65 K CB -0.084 32.356 32.500 -0.099 0.000 0.718 65 K HN 0.229 nan 8.250 nan 0.000 0.442 66 I N 1.053 121.433 120.570 -0.316 0.000 2.202 66 I HA -0.258 3.912 4.170 0.000 0.000 0.242 66 I C 2.258 177.939 176.117 -0.726 0.000 1.091 66 I CA 1.209 62.167 61.300 -0.569 0.000 1.368 66 I CB -0.299 37.246 38.000 -0.759 0.000 1.058 66 I HN 0.067 nan 8.210 nan 0.000 0.410 67 I N 1.049 121.292 120.570 -0.546 0.000 2.163 67 I HA -0.315 3.855 4.170 0.000 0.000 0.243 67 I C 2.840 179.013 176.117 0.094 0.000 1.085 67 I CA 1.474 62.632 61.300 -0.238 0.000 1.347 67 I CB -0.544 37.400 38.000 -0.095 0.000 1.044 67 I HN 0.188 nan 8.210 nan 0.000 0.408 68 A N 0.436 123.273 122.820 0.029 0.000 1.908 68 A HA -0.225 4.095 4.320 0.000 0.000 0.218 68 A C 2.255 179.918 177.584 0.132 0.000 1.181 68 A CA 1.735 53.829 52.037 0.095 0.000 0.627 68 A CB -0.477 18.545 19.000 0.037 0.000 0.818 68 A HN 0.388 nan 8.150 nan 0.000 0.445 69 E N -0.937 119.306 120.200 0.071 0.000 2.072 69 E HA -0.194 4.156 4.350 0.000 0.000 0.191 69 E C 1.828 178.635 176.600 0.345 0.000 0.985 69 E CA 0.978 57.463 56.400 0.142 0.000 0.801 69 E CB -0.416 29.331 29.700 0.079 0.000 0.750 69 E HN 0.857 nan 8.360 nan 0.000 0.452 70 W N 1.812 123.218 121.300 0.177 0.000 2.350 70 W HA -0.106 4.554 4.660 0.000 0.000 0.289 70 W C 2.074 178.796 176.519 0.338 0.000 1.215 70 W CA 0.662 58.165 57.345 0.263 0.000 1.236 70 W CB -0.617 29.034 29.460 0.318 0.000 1.130 70 W HN 0.126 nan 8.180 nan 0.000 0.541 71 K N 0.153 120.894 120.400 0.567 0.000 2.103 71 K HA -0.116 4.204 4.320 0.000 0.000 0.204 71 K C 1.890 178.603 176.600 0.188 0.000 1.052 71 K CA 1.174 57.654 56.287 0.322 0.000 0.945 71 K CB -0.257 32.382 32.500 0.231 0.000 0.722 71 K HN 0.099 nan 8.250 nan 0.000 0.443 72 K N 0.876 121.388 120.400 0.187 0.000 2.097 72 K HA -0.056 4.264 4.320 0.000 0.000 0.206 72 K C 1.856 178.523 176.600 0.111 0.000 1.049 72 K CA 0.970 57.330 56.287 0.122 0.000 0.933 72 K CB -0.039 32.525 32.500 0.107 0.000 0.717 72 K HN 0.098 nan 8.250 nan 0.000 0.442 73 L N 0.835 122.149 121.223 0.153 0.000 2.552 73 L HA -0.006 4.335 4.340 0.000 0.000 0.227 73 L C -0.005 176.901 176.870 0.059 0.000 1.146 73 L CA 0.457 55.359 54.840 0.103 0.000 0.858 73 L CB -0.423 41.707 42.059 0.118 0.000 0.969 73 L HN 0.279 nan 8.230 nan 0.000 0.451 74 E N -0.788 119.458 120.200 0.076 0.000 2.791 74 E HA -0.207 4.143 4.350 0.000 0.000 0.271 74 E C 0.249 176.838 176.600 -0.018 0.000 1.044 74 E CA 0.382 56.794 56.400 0.021 0.000 0.814 74 E CB -1.750 27.947 29.700 -0.006 0.000 1.400 74 E HN 0.286 nan 8.360 nan 0.000 0.423 75 V N 0.868 120.779 119.914 -0.005 0.000 2.673 75 V HA 0.018 4.138 4.120 0.000 0.000 0.303 75 V C 0.246 176.199 176.094 -0.235 0.000 1.046 75 V CA 0.412 62.584 62.300 -0.214 0.000 1.126 75 V CB 1.217 32.768 31.823 -0.454 0.000 0.934 75 V HN 0.129 nan 8.190 nan 0.000 0.487 76 Q N 5.467 125.059 119.800 -0.346 0.000 2.342 76 Q HA 0.535 4.875 4.340 0.000 0.000 0.267 76 Q C -1.279 174.478 176.000 -0.405 0.000 1.038 76 Q CA -0.184 55.477 55.803 -0.237 0.000 0.832 76 Q CB 2.073 30.745 28.738 -0.109 0.000 1.323 76 Q HN 0.771 nan 8.270 nan 0.000 0.448 77 F N 0.871 120.872 119.950 0.084 0.000 2.469 77 F HA 0.308 4.836 4.527 0.000 0.000 0.332 77 F C 1.242 177.050 175.800 0.013 0.000 1.103 77 F CA -0.715 57.300 58.000 0.024 0.000 0.979 77 F CB 1.439 40.447 39.000 0.014 0.000 1.137 77 F HN 0.433 nan 8.300 nan 0.000 0.463 78 D N 1.558 122.067 120.400 0.181 0.000 2.249 78 D HA 0.166 4.806 4.640 0.000 0.000 0.205 78 D C 0.434 176.764 176.300 0.050 0.000 0.962 78 D CA 0.801 54.851 54.000 0.083 0.000 0.860 78 D CB 0.499 41.331 40.800 0.053 0.000 0.955 78 D HN 0.435 nan 8.370 nan 0.000 0.505 79 A N 0.279 123.141 122.820 0.069 0.000 2.587 79 A HA 0.667 4.987 4.320 0.000 0.000 0.293 79 A C -1.358 176.240 177.584 0.024 0.000 1.087 79 A CA -0.583 51.462 52.037 0.013 0.000 0.692 79 A CB 1.643 20.602 19.000 -0.068 0.000 1.291 79 A HN 0.011 nan 8.150 nan 0.000 0.407 80 I N 1.553 122.135 120.570 0.019 0.000 2.466 80 I HA 0.387 4.557 4.170 0.000 0.000 0.289 80 I C -1.584 174.622 176.117 0.148 0.000 1.026 80 I CA -0.524 60.794 61.300 0.030 0.000 1.078 80 I CB 2.037 40.023 38.000 -0.023 0.000 1.249 80 I HN 0.663 nan 8.210 nan 0.000 0.429 81 Y N 6.726 127.044 120.300 0.030 0.000 2.349 81 Y HA 0.501 5.051 4.550 0.000 0.000 0.324 81 Y C -0.462 175.503 175.900 0.109 0.000 1.005 81 Y CA -1.469 56.682 58.100 0.084 0.000 1.240 81 Y CB 1.241 39.762 38.460 0.101 0.000 1.117 81 Y HN 0.640 nan 8.280 nan 0.000 0.463 82 T N 1.960 116.618 114.554 0.173 0.000 2.902 82 T HA 0.912 5.262 4.350 0.000 0.000 0.283 82 T C 0.202 174.703 174.700 -0.332 0.000 1.009 82 T CA 0.065 62.046 62.100 -0.198 0.000 1.051 82 T CB 1.958 70.799 68.868 -0.045 0.000 0.999 82 T HN 0.856 nan 8.240 nan 0.000 0.474 83 G N 0.598 108.951 108.800 -0.744 0.000 3.354 83 G HA2 0.364 4.324 3.960 0.000 0.000 0.174 83 G HA3 0.364 4.324 3.960 0.000 0.000 0.174 83 G C -1.181 173.681 174.900 -0.063 0.000 1.140 83 G CA -0.888 44.026 45.100 -0.308 0.000 0.897 83 G HN 0.791 nan 8.290 nan 0.000 0.685 84 Y N 1.804 122.096 120.300 -0.012 0.000 2.729 84 Y HA 0.450 5.000 4.550 0.000 0.000 0.331 84 Y C 0.156 176.091 175.900 0.059 0.000 1.208 84 Y CA 0.225 58.394 58.100 0.116 0.000 1.521 84 Y CB 0.006 38.551 38.460 0.142 0.000 1.233 84 Y HN 0.168 nan 8.280 nan 0.000 0.539 85 L N 5.448 126.572 121.223 -0.165 0.000 2.330 85 L HA 0.440 4.780 4.340 0.000 0.000 0.271 85 L C 1.225 178.015 176.870 -0.132 0.000 1.013 85 L CA -0.368 54.407 54.840 -0.107 0.000 0.816 85 L CB 1.839 43.807 42.059 -0.152 0.000 1.287 85 L HN 0.819 nan 8.230 nan 0.000 0.435 86 G N 0.127 108.965 108.800 0.062 0.000 2.683 86 G HA2 0.096 4.056 3.960 0.000 0.000 0.213 86 G HA3 0.096 4.056 3.960 0.000 0.000 0.213 86 G C 0.366 175.380 174.900 0.190 0.000 1.142 86 G CA 0.712 45.976 45.100 0.273 0.000 0.793 86 G HN 0.599 nan 8.290 nan 0.000 0.534 87 S N -1.863 113.831 115.700 -0.010 0.000 2.587 87 S HA 0.491 4.961 4.470 0.000 0.000 0.269 87 S C -2.758 171.759 174.600 -0.139 0.000 1.154 87 S CA -0.797 57.360 58.200 -0.071 0.000 0.824 87 S CB 1.621 64.822 63.200 0.002 0.000 1.118 87 S HN -0.159 nan 8.310 nan 0.000 0.462 88 P HA 0.012 nan 4.420 nan 0.000 0.219 88 P C 1.187 178.436 177.300 -0.085 0.000 1.146 88 P CA 0.960 63.976 63.100 -0.139 0.000 0.808 88 P CB -0.014 31.610 31.700 -0.128 0.000 0.779 89 R N -0.382 120.080 120.500 -0.063 0.000 2.193 89 R HA -0.118 4.222 4.340 0.000 0.000 0.229 89 R C 2.208 178.486 176.300 -0.037 0.000 1.110 89 R CA 1.022 57.096 56.100 -0.043 0.000 0.988 89 R CB -0.580 29.702 30.300 -0.030 0.000 0.871 89 R HN 0.419 nan 8.270 nan 0.000 0.458 90 Q N 0.209 119.981 119.800 -0.046 0.000 2.291 90 Q HA -0.116 4.224 4.340 0.000 0.000 0.205 90 Q C 1.807 177.795 176.000 -0.021 0.000 0.970 90 Q CA 0.857 56.636 55.803 -0.041 0.000 0.876 90 Q CB -0.049 28.657 28.738 -0.054 0.000 0.935 90 Q HN 0.252 nan 8.270 nan 0.000 0.455 91 I N 0.752 121.309 120.570 -0.021 0.000 2.208 91 I HA -0.305 3.865 4.170 0.000 0.000 0.245 91 I C 2.465 178.619 176.117 0.061 0.000 1.097 91 I CA 1.456 62.770 61.300 0.023 0.000 1.363 91 I CB -0.324 37.694 38.000 0.030 0.000 1.051 91 I HN 0.137 nan 8.210 nan 0.000 0.413 92 Q N 0.663 120.480 119.800 0.028 0.000 2.124 92 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 92 Q C 2.111 178.149 176.000 0.064 0.000 0.977 92 Q CA 1.755 57.580 55.803 0.037 0.000 0.850 92 Q CB -0.322 28.413 28.738 -0.005 0.000 0.901 92 Q HN 0.557 nan 8.270 nan 0.000 0.429 93 I N -0.910 119.685 120.570 0.042 0.000 2.179 93 I HA -0.265 3.905 4.170 0.000 0.000 0.242 93 I C 2.035 178.215 176.117 0.105 0.000 1.088 93 I CA 1.020 62.349 61.300 0.048 0.000 1.357 93 I CB -0.395 37.601 38.000 -0.007 0.000 1.051 93 I HN 0.041 nan 8.210 nan 0.000 0.409 94 V N 0.163 120.132 119.914 0.092 0.000 2.343 94 V HA -0.253 3.867 4.120 0.000 0.000 0.247 94 V C 2.542 178.759 176.094 0.205 0.000 1.051 94 V CA 2.105 64.501 62.300 0.161 0.000 1.036 94 V CB -0.636 31.241 31.823 0.089 0.000 0.654 94 V HN 0.370 nan 8.190 nan 0.000 0.451 95 S N 0.053 115.848 115.700 0.158 0.000 2.370 95 S HA -0.233 4.237 4.470 0.000 0.000 0.226 95 S C 1.746 176.440 174.600 0.156 0.000 1.033 95 S CA 1.723 60.016 58.200 0.155 0.000 1.011 95 S CB -0.425 62.900 63.200 0.209 0.000 0.852 95 S HN 0.624 nan 8.310 nan 0.000 0.457 96 D N 0.490 120.993 120.400 0.171 0.000 2.144 96 D HA -0.027 4.613 4.640 0.000 0.000 0.200 96 D C 1.573 178.024 176.300 0.251 0.000 0.978 96 D CA 0.574 54.678 54.000 0.175 0.000 0.833 96 D CB -0.352 40.540 40.800 0.153 0.000 0.961 96 D HN 0.363 nan 8.370 nan 0.000 0.470 97 F N 1.682 121.717 119.950 0.142 0.000 2.095 97 F HA -0.148 4.379 4.527 0.000 0.000 0.298 97 F C 2.118 178.076 175.800 0.263 0.000 1.104 97 F CA 1.083 59.206 58.000 0.206 0.000 1.232 97 F CB -0.517 38.525 39.000 0.070 0.000 0.987 97 F HN -0.146 nan 8.300 nan 0.000 0.475 98 I N 0.434 120.964 120.570 -0.067 0.000 2.163 98 I HA -0.340 3.830 4.170 0.000 0.000 0.243 98 I C 2.611 178.709 176.117 -0.031 0.000 1.085 98 I CA 1.810 63.029 61.300 -0.136 0.000 1.347 98 I CB -0.650 37.340 38.000 -0.017 0.000 1.044 98 I HN 0.122 nan 8.210 nan 0.000 0.408 99 K N 0.751 121.174 120.400 0.038 0.000 2.044 99 K HA -0.265 4.055 4.320 0.000 0.000 0.210 99 K C 1.527 178.151 176.600 0.040 0.000 1.049 99 K CA 2.213 58.527 56.287 0.045 0.000 0.927 99 K CB -0.055 32.485 32.500 0.068 0.000 0.713 99 K HN 0.267 nan 8.250 nan 0.000 0.443 100 D N -1.063 119.389 120.400 0.087 0.000 2.249 100 D HA -0.042 4.598 4.640 0.000 0.000 0.205 100 D C 1.045 177.291 176.300 -0.090 0.000 0.962 100 D CA 0.853 54.877 54.000 0.040 0.000 0.860 100 D CB 0.146 41.032 40.800 0.144 0.000 0.955 100 D HN 0.211 nan 8.370 nan 0.000 0.505 101 F N 0.464 120.349 119.950 -0.108 0.000 2.706 101 F HA 0.172 4.699 4.527 0.000 0.000 0.308 101 F C 0.903 176.659 175.800 -0.074 0.000 1.095 101 F CA -0.473 57.475 58.000 -0.086 0.000 1.244 101 F CB 0.338 39.237 39.000 -0.169 0.000 1.063 101 F HN -0.249 nan 8.300 nan 0.000 0.582 102 R N 1.425 121.954 120.500 0.047 0.000 2.590 102 R HA 0.318 4.658 4.340 0.000 0.000 0.274 102 R C -0.625 175.683 176.300 0.015 0.000 1.061 102 R CA 0.004 56.118 56.100 0.024 0.000 1.081 102 R CB 0.519 30.818 30.300 -0.002 0.000 0.984 102 R HN 0.254 nan 8.270 nan 0.000 0.448 103 Q N 2.472 122.283 119.800 0.019 0.000 2.359 103 Q HA 0.268 4.608 4.340 0.000 0.000 0.275 103 Q C -1.944 174.056 176.000 0.000 0.000 1.082 103 Q CA -2.275 53.531 55.803 0.005 0.000 0.849 103 Q CB 2.258 31.002 28.738 0.011 0.000 1.377 103 Q HN 0.439 nan 8.270 nan 0.000 0.452 104 P HA -0.173 nan 4.420 nan 0.000 0.216 104 P C -0.108 177.187 177.300 -0.007 0.000 1.150 104 P CA 1.374 64.469 63.100 -0.007 0.000 0.843 104 P CB 0.277 31.972 31.700 -0.008 0.000 0.787 105 D N -1.533 118.864 120.400 -0.005 0.000 2.328 105 D HA 0.061 4.701 4.640 0.000 0.000 0.226 105 D C 0.231 176.526 176.300 -0.008 0.000 1.066 105 D CA 0.375 54.370 54.000 -0.008 0.000 0.861 105 D CB -0.241 40.556 40.800 -0.006 0.000 0.912 105 D HN 0.099 nan 8.370 nan 0.000 0.521 106 S N 0.762 116.461 115.700 -0.001 0.000 2.568 106 S HA 0.110 4.580 4.470 0.000 0.000 0.282 106 S C 0.037 174.627 174.600 -0.016 0.000 1.338 106 S CA -0.425 57.776 58.200 0.003 0.000 1.045 106 S CB 1.005 64.214 63.200 0.015 0.000 0.873 106 S HN 0.152 nan 8.310 nan 0.000 0.516 107 L N 4.886 126.092 121.223 -0.027 0.000 2.280 107 L HA 0.502 4.842 4.340 0.000 0.000 0.287 107 L C -1.133 175.718 176.870 -0.031 0.000 1.023 107 L CA -0.200 54.612 54.840 -0.046 0.000 0.819 107 L CB 0.556 42.563 42.059 -0.085 0.000 1.212 107 L HN 0.441 nan 8.230 nan 0.000 0.420 108 I N 6.869 127.427 120.570 -0.020 0.000 2.330 108 I HA 0.357 4.527 4.170 0.000 0.000 0.289 108 I C -0.384 175.737 176.117 0.007 0.000 1.001 108 I CA -0.484 60.816 61.300 0.001 0.000 1.193 108 I CB 1.397 39.397 38.000 0.001 0.000 1.345 108 I HN 0.233 nan 8.210 nan 0.000 0.461 109 V N 5.723 125.659 119.914 0.036 0.000 2.448 109 V HA 0.726 4.846 4.120 0.000 0.000 0.295 109 V C 0.265 176.446 176.094 0.145 0.000 1.025 109 V CA -0.667 61.653 62.300 0.033 0.000 0.859 109 V CB 1.722 33.483 31.823 -0.103 0.000 0.988 109 V HN 0.835 nan 8.190 nan 0.000 0.431 110 A N 3.031 125.923 122.820 0.121 0.000 2.311 110 A HA 0.617 4.937 4.320 0.000 0.000 0.306 110 A C -0.637 177.053 177.584 0.178 0.000 1.189 110 A CA -0.493 51.637 52.037 0.155 0.000 0.791 110 A CB 0.847 19.903 19.000 0.093 0.000 1.172 110 A HN 0.738 nan 8.150 nan 0.000 0.481 111 D N 4.431 124.988 120.400 0.262 0.000 2.339 111 D HA 0.283 4.923 4.640 0.000 0.000 0.241 111 D C -2.215 174.199 176.300 0.190 0.000 1.183 111 D CA -1.602 52.555 54.000 0.261 0.000 0.859 111 D CB 1.312 42.344 40.800 0.387 0.000 1.067 111 D HN 0.238 nan 8.370 nan 0.000 0.484 112 P HA 0.064 nan 4.420 nan 0.000 0.231 112 P C -0.280 177.113 177.300 0.155 0.000 1.811 112 P CA -0.425 62.748 63.100 0.122 0.000 1.051 112 P CB 0.128 31.887 31.700 0.097 0.000 1.951 113 V N 4.529 124.561 119.914 0.197 0.000 2.425 113 V HA 0.001 4.121 4.120 0.000 0.000 0.276 113 V C 1.650 177.950 176.094 0.343 0.000 1.017 113 V CA 0.812 63.296 62.300 0.306 0.000 1.062 113 V CB 0.068 32.119 31.823 0.380 0.000 0.997 113 V HN 0.403 nan 8.190 nan 0.000 0.476 114 L N 3.837 125.194 121.223 0.223 0.000 2.885 114 L HA 0.623 4.963 4.340 0.000 0.000 0.251 114 L C 0.961 177.586 176.870 -0.408 0.000 1.071 114 L CA 0.614 55.533 54.840 0.131 0.000 0.956 114 L CB 0.684 42.747 42.059 0.007 0.000 1.483 114 L HN 0.788 nan 8.230 nan 0.000 0.525 115 G N -1.127 107.187 108.800 -0.810 0.000 2.321 115 G HA2 0.384 4.344 3.960 0.000 0.000 0.296 115 G HA3 0.384 4.344 3.960 0.000 0.000 0.296 115 G C -2.462 171.994 174.900 -0.741 0.000 1.287 115 G CA -0.209 44.058 45.100 -1.389 0.000 0.846 115 G HN -0.154 nan 8.290 nan 0.000 0.508 116 D N -1.580 118.550 120.400 -0.450 0.000 2.692 116 D HA 0.365 5.005 4.640 0.000 0.000 0.290 116 D C 0.107 176.347 176.300 -0.100 0.000 1.281 116 D CA -0.248 53.681 54.000 -0.119 0.000 0.804 116 D CB 1.235 42.058 40.800 0.038 0.000 1.331 116 D HN 0.628 nan 8.370 nan 0.000 0.432 117 N N 0.218 118.876 118.700 -0.069 0.000 2.721 117 N HA -0.178 4.562 4.740 0.000 0.000 0.249 117 N C 0.695 176.062 175.510 -0.238 0.000 1.072 117 N CA 1.156 54.141 53.050 -0.108 0.000 0.710 117 N CB -0.902 37.561 38.487 -0.040 0.000 0.993 117 N HN 0.733 nan 8.380 nan 0.000 0.547 118 G N -1.021 107.539 108.800 -0.400 0.000 2.153 118 G HA2 -0.363 3.597 3.960 0.000 0.000 0.252 118 G HA3 -0.363 3.597 3.960 0.000 0.000 0.252 118 G C 0.044 174.822 174.900 -0.203 0.000 0.994 118 G CA 0.810 45.565 45.100 -0.575 0.000 0.698 118 G HN 0.558 nan 8.290 nan 0.000 0.521 119 R N -1.324 119.127 120.500 -0.082 0.000 2.698 119 R HA 0.620 4.960 4.340 0.000 0.000 0.275 119 R C 0.273 176.532 176.300 -0.069 0.000 1.001 119 R CA -1.022 55.070 56.100 -0.014 0.000 0.896 119 R CB 1.302 31.572 30.300 -0.050 0.000 1.218 119 R HN 0.132 nan 8.270 nan 0.000 0.462 120 L N 2.639 123.807 121.223 -0.090 0.000 2.467 120 L HA 0.209 4.549 4.340 0.000 0.000 0.270 120 L C -0.057 176.661 176.870 -0.253 0.000 1.205 120 L CA -0.155 54.527 54.840 -0.264 0.000 0.828 120 L CB 0.061 42.000 42.059 -0.199 0.000 1.101 120 L HN 0.415 nan 8.230 nan 0.000 0.479 121 Y N 0.453 120.550 120.300 -0.338 0.000 2.459 121 Y HA -0.015 4.535 4.550 0.000 0.000 0.349 121 Y C 1.163 176.856 175.900 -0.345 0.000 1.266 121 Y CA -0.720 57.113 58.100 -0.445 0.000 1.483 121 Y CB -0.121 37.878 38.460 -0.768 0.000 1.362 121 Y HN 0.468 nan 8.280 nan 0.000 0.628 122 T N 3.596 118.143 114.554 -0.012 0.000 2.908 122 T HA -0.015 4.335 4.350 0.000 0.000 0.301 122 T C 0.508 175.280 174.700 0.120 0.000 1.019 122 T CA 0.393 62.542 62.100 0.081 0.000 1.152 122 T CB -0.188 68.797 68.868 0.196 0.000 0.966 122 T HN 0.697 nan 8.240 nan 0.000 0.540 123 N N -0.532 118.259 118.700 0.152 0.000 2.936 123 N HA -0.155 4.585 4.740 0.000 0.000 0.236 123 N C -0.519 175.159 175.510 0.280 0.000 0.930 123 N CA 0.874 54.026 53.050 0.170 0.000 0.966 123 N CB -1.415 37.150 38.487 0.130 0.000 1.090 123 N HN 0.462 nan 8.380 nan 0.000 0.592 124 F N 1.947 121.881 119.950 -0.028 0.000 2.389 124 F HA 0.385 4.912 4.527 0.000 0.000 0.337 124 F C 1.201 176.947 175.800 -0.090 0.000 1.112 124 F CA -1.011 56.943 58.000 -0.078 0.000 1.192 124 F CB 0.831 39.769 39.000 -0.104 0.000 1.185 124 F HN 0.063 nan 8.300 nan 0.000 0.552 130 K N 0.869 121.263 120.400 -0.010 0.000 2.032 130 K HA -0.068 4.252 4.320 0.000 0.000 0.209 130 K C 0.949 177.560 176.600 0.019 0.000 1.048 130 K CA 1.306 57.600 56.287 0.013 0.000 0.927 130 K CB -0.035 32.468 32.500 0.004 0.000 0.712 130 K HN 0.461 nan 8.250 nan 0.000 0.441 134 H N 1.501 120.578 119.070 0.012 0.000 2.326 134 H HA 0.008 4.564 4.556 0.000 0.000 0.301 134 H C 1.851 177.189 175.328 0.018 0.000 1.081 134 H CA 1.923 57.979 56.048 0.013 0.000 1.334 134 H CB 0.151 29.918 29.762 0.007 0.000 1.385 134 H HN 0.069 nan 8.280 nan 0.000 0.504 135 L N 1.202 122.423 121.223 -0.003 0.000 2.046 135 L HA -0.116 4.224 4.340 0.000 0.000 0.208 135 L C 2.289 179.115 176.870 -0.074 0.000 1.077 135 L CA 1.864 56.684 54.840 -0.034 0.000 0.747 135 L CB -0.906 41.176 42.059 0.037 0.000 0.896 135 L HN 0.652 nan 8.230 nan 0.000 0.432 136 I N -2.953 117.594 120.570 -0.040 0.000 2.567 136 I HA -0.181 3.989 4.170 0.000 0.000 0.257 136 I C 2.180 178.268 176.117 -0.048 0.000 1.184 136 I CA 1.471 62.759 61.300 -0.019 0.000 1.451 136 I CB -1.433 36.575 38.000 0.013 0.000 1.089 136 I HN 0.395 nan 8.210 nan 0.000 0.441 137 T N -1.236 113.253 114.554 -0.108 0.000 2.977 137 T HA -0.030 4.320 4.350 0.000 0.000 0.271 137 T C 1.585 176.224 174.700 -0.103 0.000 1.105 137 T CA 0.778 62.812 62.100 -0.110 0.000 1.116 137 T CB -0.295 68.476 68.868 -0.160 0.000 0.878 137 T HN 0.340 nan 8.240 nan 0.000 0.509 138 K N 1.296 121.628 120.400 -0.113 0.000 2.393 138 K HA 0.484 4.804 4.320 0.000 0.000 0.193 138 K C 0.954 177.537 176.600 -0.028 0.000 1.026 138 K CA 0.240 56.487 56.287 -0.067 0.000 1.064 138 K CB 0.026 32.489 32.500 -0.061 0.000 0.833 138 K HN 0.572 nan 8.250 nan 0.000 0.521 139 A N 1.381 124.190 122.820 -0.018 0.000 2.295 139 A HA 0.300 4.620 4.320 0.000 0.000 0.318 139 A C 0.263 177.846 177.584 -0.002 0.000 1.134 139 A CA -0.523 51.514 52.037 0.001 0.000 0.827 139 A CB 0.673 19.684 19.000 0.019 0.000 1.136 139 A HN -0.012 nan 8.150 nan 0.000 0.493 140 D N -0.106 120.291 120.400 -0.005 0.000 2.277 140 D HA 0.123 4.763 4.640 0.000 0.000 0.209 140 D C -0.094 176.200 176.300 -0.010 0.000 0.970 140 D CA 1.234 55.227 54.000 -0.013 0.000 0.874 140 D CB 0.441 41.225 40.800 -0.025 0.000 0.982 140 D HN 0.201 nan 8.370 nan 0.000 0.504 141 V N 2.509 122.420 119.914 -0.004 0.000 2.577 141 V HA 0.394 4.514 4.120 0.000 0.000 0.303 141 V C -0.117 175.997 176.094 0.033 0.000 1.042 141 V CA -0.933 61.369 62.300 0.004 0.000 0.872 141 V CB 2.412 34.217 31.823 -0.030 0.000 0.998 141 V HN 0.016 nan 8.190 nan 0.000 0.423 142 I N 1.676 122.283 120.570 0.061 0.000 2.785 142 I HA 0.870 5.040 4.170 0.000 0.000 0.302 142 I C 0.106 176.295 176.117 0.120 0.000 1.069 142 I CA -0.504 60.848 61.300 0.087 0.000 1.045 142 I CB 2.857 40.903 38.000 0.076 0.000 1.236 142 I HN 0.629 nan 8.210 nan 0.000 0.429 143 T N 0.526 115.168 114.554 0.146 0.000 3.697 143 T HA 0.418 4.768 4.350 0.000 0.000 0.260 143 T C -2.545 172.242 174.700 0.145 0.000 0.998 143 T CA -1.310 60.904 62.100 0.190 0.000 1.128 143 T CB -0.250 68.791 68.868 0.289 0.000 1.082 143 T HN 0.544 nan 8.240 nan 0.000 0.541 144 P HA 0.089 nan 4.420 nan 0.000 0.266 144 P C -0.037 177.292 177.300 0.049 0.000 1.195 144 P CA -0.006 63.140 63.100 0.077 0.000 0.768 144 P CB 0.654 32.376 31.700 0.037 0.000 0.838 145 N N 2.537 121.273 118.700 0.060 0.000 2.347 145 N HA 0.006 4.746 4.740 0.000 0.000 0.253 145 N C 1.021 176.556 175.510 0.041 0.000 1.274 145 N CA -0.530 52.547 53.050 0.046 0.000 0.941 145 N CB -0.407 38.123 38.487 0.072 0.000 1.200 145 N HN 0.192 nan 8.380 nan 0.000 0.514 146 L N -0.668 120.596 121.223 0.069 0.000 2.131 146 L HA -0.086 4.254 4.340 0.000 0.000 0.210 146 L C 1.792 178.784 176.870 0.203 0.000 1.092 146 L CA 1.896 56.771 54.840 0.059 0.000 0.759 146 L CB -1.145 41.003 42.059 0.149 0.000 0.903 146 L HN 0.784 nan 8.230 nan 0.000 0.435 147 T N -0.759 113.969 114.554 0.291 0.000 2.746 147 T HA -0.183 4.168 4.350 0.000 0.000 0.267 147 T C 1.683 176.547 174.700 0.274 0.000 1.039 147 T CA 1.803 64.090 62.100 0.311 0.000 1.142 147 T CB -0.162 68.785 68.868 0.133 0.000 0.866 147 T HN 0.450 nan 8.240 nan 0.000 0.444 148 E N 0.511 120.825 120.200 0.189 0.000 2.152 148 E HA 0.018 4.368 4.350 0.000 0.000 0.192 148 E C 2.084 178.739 176.600 0.091 0.000 0.983 148 E CA 0.336 56.851 56.400 0.192 0.000 0.818 148 E CB -0.222 29.551 29.700 0.122 0.000 0.758 148 E HN 0.260 nan 8.360 nan 0.000 0.467 149 L N 0.245 121.431 121.223 -0.061 0.000 1.990 149 L HA -0.221 4.119 4.340 0.000 0.000 0.213 149 L C 1.878 178.547 176.870 -0.337 0.000 1.072 149 L CA 1.798 56.470 54.840 -0.279 0.000 0.755 149 L CB -0.337 41.387 42.059 -0.557 0.000 0.889 149 L HN 0.018 nan 8.230 nan 0.000 0.432 150 F N -1.571 118.285 119.950 -0.158 0.000 2.186 150 F HA -0.150 4.377 4.527 0.000 0.000 0.299 150 F C 2.217 177.915 175.800 -0.170 0.000 1.090 150 F CA 1.272 59.130 58.000 -0.238 0.000 1.307 150 F CB -1.011 37.814 39.000 -0.292 0.000 1.019 150 F HN 0.065 nan 8.300 nan 0.000 0.489 151 Y N 0.130 120.507 120.300 0.130 0.000 2.165 151 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 151 Y C 2.366 178.289 175.900 0.037 0.000 1.155 151 Y CA 1.261 59.405 58.100 0.073 0.000 1.164 151 Y CB -1.046 37.447 38.460 0.055 0.000 0.978 151 Y HN 0.006 nan 8.280 nan 0.000 0.513 152 L N -0.930 120.390 121.223 0.161 0.000 2.093 152 L HA -0.212 4.128 4.340 0.000 0.000 0.208 152 L C 2.019 178.921 176.870 0.052 0.000 1.085 152 L CA 1.079 55.971 54.840 0.086 0.000 0.755 152 L CB -0.555 41.531 42.059 0.044 0.000 0.904 152 L HN 0.232 nan 8.230 nan 0.000 0.435 153 L N -0.812 120.420 121.223 0.014 0.000 2.478 153 L HA -0.071 4.269 4.340 0.000 0.000 0.223 153 L C 0.519 177.421 176.870 0.053 0.000 1.140 153 L CA 0.173 55.023 54.840 0.015 0.000 0.842 153 L CB -0.368 41.668 42.059 -0.038 0.000 0.953 153 L HN 0.291 nan 8.230 nan 0.000 0.452 154 D N 0.662 121.106 120.400 0.074 0.000 2.800 154 D HA -0.171 4.469 4.640 0.000 0.000 0.232 154 D C -0.022 176.309 176.300 0.052 0.000 1.137 154 D CA 0.667 54.712 54.000 0.075 0.000 0.718 154 D CB -0.335 40.506 40.800 0.068 0.000 1.084 154 D HN 0.305 nan 8.370 nan 0.000 0.432 155 E N -0.426 119.808 120.200 0.057 0.000 2.299 155 E HA 0.532 4.882 4.350 0.000 0.000 0.265 155 E C -2.350 174.212 176.600 -0.064 0.000 0.911 155 E CA -1.793 54.627 56.400 0.034 0.000 0.789 155 E CB 1.253 31.025 29.700 0.120 0.000 1.246 155 E HN 0.049 nan 8.360 nan 0.000 0.427 156 P HA 0.014 nan 4.420 nan 0.000 0.271 156 P C -0.504 176.470 177.300 -0.544 0.000 1.216 156 P CA -0.025 62.928 63.100 -0.244 0.000 0.771 156 P CB 0.039 31.627 31.700 -0.186 0.000 0.864 157 Y N 3.319 123.262 120.300 -0.594 0.000 2.811 157 Y HA 0.023 4.573 4.550 0.000 0.000 0.334 157 Y C 0.656 176.082 175.900 -0.788 0.000 1.247 157 Y CA 0.658 58.284 58.100 -0.791 0.000 1.526 157 Y CB 0.405 38.647 38.460 -0.363 0.000 1.284 157 Y HN 0.261 nan 8.280 nan 0.000 0.586 158 K N 5.059 124.473 120.400 -1.642 0.000 2.565 158 K HA 0.639 4.959 4.320 0.000 0.000 0.249 158 K C -0.540 175.594 176.600 -0.777 0.000 0.958 158 K CA -0.194 55.563 56.287 -0.883 0.000 0.806 158 K CB 1.368 33.481 32.500 -0.646 0.000 1.194 158 K HN 0.666 nan 8.250 nan 0.000 0.434 159 A N 3.121 125.709 122.820 -0.387 0.000 2.123 159 A HA 0.022 4.342 4.320 0.000 0.000 0.214 159 A C 0.151 177.709 177.584 -0.044 0.000 1.152 159 A CA 1.080 53.031 52.037 -0.144 0.000 0.728 159 A CB -0.185 18.873 19.000 0.098 0.000 0.814 159 A HN 0.778 nan 8.150 nan 0.000 0.464 160 D N -0.057 120.315 120.400 -0.046 0.000 2.420 160 D HA 0.503 5.143 4.640 0.000 0.000 0.255 160 D C -1.008 175.297 176.300 0.008 0.000 1.185 160 D CA 0.011 54.023 54.000 0.020 0.000 0.904 160 D CB 0.865 41.695 40.800 0.051 0.000 1.102 160 D HN 0.028 nan 8.370 nan 0.000 0.534 161 S N 1.150 116.865 115.700 0.026 0.000 2.536 161 S HA 0.599 5.069 4.470 0.000 0.000 0.298 161 S C -0.010 174.556 174.600 -0.057 0.000 1.083 161 S CA -0.945 57.264 58.200 0.015 0.000 0.995 161 S CB 1.619 64.904 63.200 0.142 0.000 1.058 161 S HN 0.558 nan 8.310 nan 0.000 0.488 162 T N -0.579 113.913 114.554 -0.103 0.000 2.813 162 T HA 0.210 4.560 4.350 0.000 0.000 0.297 162 T C 0.457 175.061 174.700 -0.161 0.000 1.036 162 T CA -0.287 61.740 62.100 -0.122 0.000 1.044 162 T CB 0.220 69.011 68.868 -0.128 0.000 0.993 162 T HN 0.385 nan 8.240 nan 0.000 0.535 163 D N 0.183 120.519 120.400 -0.107 0.000 2.182 163 D HA -0.083 4.557 4.640 0.000 0.000 0.201 163 D C 2.056 178.248 176.300 -0.180 0.000 0.986 163 D CA 1.013 54.961 54.000 -0.087 0.000 0.847 163 D CB -0.014 40.816 40.800 0.051 0.000 0.942 163 D HN 0.601 nan 8.370 nan 0.000 0.467 164 E N 0.502 120.588 120.200 -0.192 0.000 2.106 164 E HA -0.123 4.227 4.350 0.000 0.000 0.192 164 E C 1.978 178.391 176.600 -0.312 0.000 0.984 164 E CA 0.570 56.828 56.400 -0.236 0.000 0.806 164 E CB -0.089 29.499 29.700 -0.187 0.000 0.750 164 E HN 0.504 nan 8.360 nan 0.000 0.458 165 E N 0.584 120.569 120.200 -0.357 0.000 2.077 165 E HA -0.127 4.223 4.350 0.000 0.000 0.193 165 E C 2.304 178.354 176.600 -0.917 0.000 0.989 165 E CA 0.596 56.642 56.400 -0.590 0.000 0.800 165 E CB -0.103 29.292 29.700 -0.508 0.000 0.746 165 E HN 0.130 nan 8.360 nan 0.000 0.452 166 L N 1.038 121.889 121.223 -0.619 0.000 2.042 166 L HA -0.241 4.099 4.340 0.000 0.000 0.210 166 L C 2.331 179.038 176.870 -0.272 0.000 1.076 166 L CA 1.441 56.011 54.840 -0.449 0.000 0.749 166 L CB -0.240 41.457 42.059 -0.604 0.000 0.893 166 L HN 0.020 nan 8.230 nan 0.000 0.432 167 K N -0.711 119.533 120.400 -0.261 0.000 2.063 167 K HA -0.204 4.116 4.320 0.000 0.000 0.208 167 K C 2.175 178.686 176.600 -0.148 0.000 1.048 167 K CA 1.204 57.376 56.287 -0.191 0.000 0.928 167 K CB -0.105 32.080 32.500 -0.525 0.000 0.713 167 K HN 0.185 nan 8.250 nan 0.000 0.442 168 E N 0.229 120.268 120.200 -0.267 0.000 2.017 168 E HA -0.176 4.174 4.350 0.000 0.000 0.193 168 E C 2.092 178.621 176.600 -0.119 0.000 0.997 168 E CA 1.458 57.728 56.400 -0.218 0.000 0.804 168 E CB -0.245 29.290 29.700 -0.276 0.000 0.757 168 E HN 0.290 nan 8.360 nan 0.000 0.448 169 Y N 1.010 121.246 120.300 -0.106 0.000 2.139 169 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 169 Y C 2.556 178.400 175.900 -0.093 0.000 1.179 169 Y CA 0.877 58.903 58.100 -0.122 0.000 1.161 169 Y CB -1.117 37.221 38.460 -0.203 0.000 0.970 169 Y HN 0.042 nan 8.280 nan 0.000 0.511 170 L N -0.824 120.448 121.223 0.082 0.000 2.017 170 L HA -0.237 4.103 4.340 0.000 0.000 0.208 170 L C 2.664 179.498 176.870 -0.059 0.000 1.073 170 L CA 1.274 56.148 54.840 0.056 0.000 0.745 170 L CB -0.424 41.709 42.059 0.124 0.000 0.894 170 L HN 0.115 nan 8.230 nan 0.000 0.432 171 R N 0.171 120.567 120.500 -0.174 0.000 2.075 171 R HA -0.073 4.267 4.340 0.000 0.000 0.232 171 R C 2.238 178.509 176.300 -0.049 0.000 1.126 171 R CA 1.155 57.129 56.100 -0.209 0.000 0.963 171 R CB -0.908 29.270 30.300 -0.204 0.000 0.858 171 R HN 0.374 nan 8.270 nan 0.000 0.435 172 L N 0.600 121.817 121.223 -0.012 0.000 2.081 172 L HA -0.202 4.138 4.340 0.000 0.000 0.212 172 L C 2.408 179.295 176.870 0.029 0.000 1.080 172 L CA 1.252 56.105 54.840 0.021 0.000 0.754 172 L CB -0.449 41.642 42.059 0.053 0.000 0.893 172 L HN 0.136 nan 8.230 nan 0.000 0.433 173 L N -1.703 119.541 121.223 0.035 0.000 2.095 173 L HA -0.119 4.221 4.340 0.000 0.000 0.204 173 L C 2.765 179.670 176.870 0.059 0.000 1.080 173 L CA 0.853 55.718 54.840 0.042 0.000 0.759 173 L CB -0.448 41.636 42.059 0.043 0.000 0.914 173 L HN 0.162 nan 8.230 nan 0.000 0.439 174 S N -0.149 115.602 115.700 0.086 0.000 2.400 174 S HA -0.206 4.264 4.470 0.000 0.000 0.232 174 S C 1.537 176.187 174.600 0.082 0.000 1.025 174 S CA 1.459 59.734 58.200 0.124 0.000 0.993 174 S CB -0.242 63.117 63.200 0.264 0.000 0.808 174 S HN 0.374 nan 8.310 nan 0.000 0.478 175 D N 0.975 121.409 120.400 0.057 0.000 2.218 175 D HA -0.045 4.595 4.640 0.000 0.000 0.204 175 D C 1.797 178.117 176.300 0.033 0.000 0.976 175 D CA 0.977 55.002 54.000 0.041 0.000 0.853 175 D CB -0.167 40.650 40.800 0.029 0.000 0.939 175 D HN 0.450 nan 8.370 nan 0.000 0.481 176 K N -0.984 119.434 120.400 0.031 0.000 2.432 176 K HA 0.138 4.458 4.320 0.000 0.000 0.196 176 K C 1.367 177.972 176.600 0.008 0.000 1.038 176 K CA 0.648 56.947 56.287 0.019 0.000 0.986 176 K CB 0.668 33.179 32.500 0.017 0.000 0.782 176 K HN 0.211 nan 8.250 nan 0.000 0.485 177 G N 0.150 108.961 108.800 0.018 0.000 4.386 177 G HA2 -0.104 3.856 3.960 0.000 0.000 0.185 177 G HA3 -0.104 3.856 3.960 0.000 0.000 0.185 177 G C -2.455 172.455 174.900 0.016 0.000 1.725 177 G CA -0.842 44.263 45.100 0.008 0.000 0.941 177 G HN 0.025 nan 8.290 nan 0.000 0.315 178 P HA 0.177 nan 4.420 nan 0.000 0.261 178 P C 0.602 177.919 177.300 0.030 0.000 1.183 178 P CA 0.411 63.526 63.100 0.025 0.000 0.761 178 P CB 0.984 32.708 31.700 0.040 0.000 0.785 179 Q N 2.523 122.321 119.800 -0.002 0.000 2.096 179 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 179 Q C -0.126 175.833 176.000 -0.069 0.000 0.982 179 Q CA 1.260 57.039 55.803 -0.040 0.000 0.850 179 Q CB 0.204 28.907 28.738 -0.058 0.000 0.901 179 Q HN 0.266 nan 8.270 nan 0.000 0.422 180 V N 1.074 120.972 119.914 -0.027 0.000 2.487 180 V HA 0.364 4.484 4.120 0.000 0.000 0.298 180 V C -0.780 175.351 176.094 0.061 0.000 1.028 180 V CA -0.648 61.643 62.300 -0.015 0.000 0.860 180 V CB 1.896 33.702 31.823 -0.029 0.000 0.991 180 V HN -0.065 nan 8.190 nan 0.000 0.427 181 V N 6.471 126.460 119.914 0.125 0.000 2.588 181 V HA 0.586 4.706 4.120 0.000 0.000 0.304 181 V C -0.493 175.713 176.094 0.186 0.000 1.042 181 V CA -0.428 61.965 62.300 0.154 0.000 0.877 181 V CB 1.998 33.928 31.823 0.179 0.000 0.996 181 V HN 0.712 nan 8.190 nan 0.000 0.425 182 I N 5.578 126.256 120.570 0.179 0.000 2.466 182 I HA 0.526 4.696 4.170 0.000 0.000 0.289 182 I C -0.798 175.418 176.117 0.164 0.000 1.026 182 I CA -0.416 61.015 61.300 0.218 0.000 1.078 182 I CB 2.100 40.281 38.000 0.301 0.000 1.249 182 I HN 0.417 nan 8.210 nan 0.000 0.429 183 I N 5.499 126.165 120.570 0.160 0.000 2.330 183 I HA 0.314 4.485 4.170 0.000 0.000 0.289 183 I C 0.573 176.727 176.117 0.061 0.000 1.001 183 I CA -0.327 61.027 61.300 0.090 0.000 1.193 183 I CB 1.749 39.794 38.000 0.075 0.000 1.345 183 I HN 0.613 nan 8.210 nan 0.000 0.461 184 T N 0.603 115.126 114.554 -0.052 0.000 2.923 184 T HA 0.392 4.742 4.350 0.000 0.000 0.281 184 T C 0.572 175.258 174.700 -0.024 0.000 0.995 184 T CA -0.555 61.458 62.100 -0.144 0.000 0.985 184 T CB 1.485 70.118 68.868 -0.392 0.000 1.114 184 T HN 0.621 nan 8.240 nan 0.000 0.548 185 S N -1.268 114.419 115.700 -0.022 0.000 3.698 185 S HA -0.114 4.356 4.470 0.000 0.000 0.338 185 S C 0.174 174.819 174.600 0.074 0.000 1.089 185 S CA 0.369 58.589 58.200 0.032 0.000 0.991 185 S CB -2.523 60.715 63.200 0.063 0.000 0.909 185 S HN 0.933 nan 8.310 nan 0.000 0.485 186 V N 2.320 122.294 119.914 0.100 0.000 2.432 186 V HA 0.278 4.398 4.120 0.000 0.000 0.271 186 V C -1.627 174.542 176.094 0.125 0.000 1.046 186 V CA -1.805 60.580 62.300 0.142 0.000 0.945 186 V CB 0.502 32.475 31.823 0.249 0.000 0.992 186 V HN 0.085 nan 8.190 nan 0.000 0.471 187 P HA 0.032 nan 4.420 nan 0.000 0.267 187 P C -0.609 176.755 177.300 0.107 0.000 1.201 187 P CA 0.119 63.268 63.100 0.083 0.000 0.775 187 P CB 0.426 32.175 31.700 0.082 0.000 0.854 188 V N 2.769 122.731 119.914 0.080 0.000 2.326 188 V HA 0.137 4.257 4.120 0.000 0.000 0.281 188 V C 0.226 176.385 176.094 0.108 0.000 1.015 188 V CA -0.587 61.776 62.300 0.104 0.000 0.823 188 V CB 0.091 31.956 31.823 0.069 0.000 1.009 188 V HN 0.584 nan 8.190 nan 0.000 0.436 189 H N 4.393 123.487 119.070 0.039 0.000 3.195 189 H HA -0.040 4.516 4.556 0.000 0.000 0.302 189 H C 0.844 176.186 175.328 0.024 0.000 0.950 189 H CA 2.044 58.108 56.048 0.026 0.000 1.398 189 H CB 0.124 29.902 29.762 0.026 0.000 1.377 189 H HN 0.883 nan 8.280 nan 0.000 0.572 190 D N 2.165 122.433 120.400 -0.220 0.000 2.946 190 D HA -0.185 4.455 4.640 0.000 0.000 0.202 190 D C -0.721 175.567 176.300 -0.020 0.000 1.068 190 D CA 1.575 55.503 54.000 -0.121 0.000 1.011 190 D CB -0.512 40.271 40.800 -0.027 0.000 1.105 190 D HN 0.740 nan 8.370 nan 0.000 0.425 191 E N -0.593 119.605 120.200 -0.002 0.000 3.108 191 E HA 0.150 4.500 4.350 0.000 0.000 0.228 191 E C -1.988 174.606 176.600 -0.010 0.000 1.176 191 E CA -1.270 55.155 56.400 0.041 0.000 0.881 191 E CB 1.322 31.060 29.700 0.062 0.000 1.354 191 E HN 0.145 nan 8.360 nan 0.000 0.400 192 P HA -0.111 nan 4.420 nan 0.000 0.228 192 P C 0.457 177.540 177.300 -0.362 0.000 1.151 192 P CA 1.073 64.007 63.100 -0.277 0.000 0.770 192 P CB 0.128 31.581 31.700 -0.412 0.000 0.786 193 H N -1.738 117.339 119.070 0.011 0.000 2.549 193 H HA 0.268 4.824 4.556 0.000 0.000 0.279 193 H C 0.585 175.917 175.328 0.006 0.000 1.018 193 H CA 0.038 56.098 56.048 0.020 0.000 1.175 193 H CB 0.106 29.889 29.762 0.035 0.000 1.485 193 H HN 0.105 nan 8.280 nan 0.000 0.543 194 K N -0.064 120.370 120.400 0.056 0.000 2.295 194 K HA 0.550 4.870 4.320 0.000 0.000 0.239 194 K C -0.324 176.237 176.600 -0.065 0.000 0.991 194 K CA -0.766 55.515 56.287 -0.011 0.000 0.845 194 K CB 2.595 35.099 32.500 0.007 0.000 1.197 194 K HN -0.036 nan 8.250 nan 0.000 0.441 195 T N -0.309 114.154 114.554 -0.150 0.000 2.887 195 T HA 0.542 4.892 4.350 0.000 0.000 0.292 195 T C -1.459 173.166 174.700 -0.124 0.000 1.087 195 T CA -0.558 61.456 62.100 -0.143 0.000 1.009 195 T CB 1.382 70.094 68.868 -0.259 0.000 1.203 195 T HN 0.717 nan 8.240 nan 0.000 0.518 196 S N 0.567 116.244 115.700 -0.039 0.000 2.588 196 S HA 0.816 5.286 4.470 0.000 0.000 0.275 196 S C -1.540 173.079 174.600 0.032 0.000 1.130 196 S CA -0.690 57.496 58.200 -0.022 0.000 0.855 196 S CB 1.538 64.748 63.200 0.017 0.000 1.116 196 S HN 0.595 nan 8.310 nan 0.000 0.472 197 V N 2.088 121.993 119.914 -0.016 0.000 2.540 197 V HA 0.535 4.655 4.120 0.000 0.000 0.302 197 V C -1.678 174.436 176.094 0.032 0.000 1.035 197 V CA -0.532 61.804 62.300 0.061 0.000 0.873 197 V CB 1.207 33.080 31.823 0.082 0.000 0.992 197 V HN 0.918 nan 8.190 nan 0.000 0.428 198 Y N 2.338 122.715 120.300 0.128 0.000 2.393 198 Y HA 0.820 5.370 4.550 0.000 0.000 0.341 198 Y C 0.319 176.351 175.900 0.220 0.000 0.988 198 Y CA -0.490 57.717 58.100 0.178 0.000 1.078 198 Y CB 2.273 40.820 38.460 0.145 0.000 1.203 198 Y HN 0.765 nan 8.280 nan 0.000 0.453 199 A N 2.646 125.715 122.820 0.414 0.000 2.515 199 A HA 0.715 5.035 4.320 0.000 0.000 0.298 199 A C -2.455 175.368 177.584 0.399 0.000 1.059 199 A CA -0.698 51.563 52.037 0.374 0.000 0.698 199 A CB 1.354 20.551 19.000 0.328 0.000 1.289 199 A HN 0.639 nan 8.150 nan 0.000 0.404 200 Y N 1.938 122.308 120.300 0.117 0.000 2.425 200 Y HA 0.668 5.218 4.550 0.000 0.000 0.344 200 Y C -0.948 174.914 175.900 -0.064 0.000 0.969 200 Y CA -1.349 56.687 58.100 -0.107 0.000 1.052 200 Y CB 1.918 40.258 38.460 -0.200 0.000 1.215 200 Y HN 0.647 nan 8.280 nan 0.000 0.451 201 N N 5.054 123.253 118.700 -0.836 0.000 2.483 201 N HA 0.268 5.008 4.740 0.000 0.000 0.267 201 N C 0.612 175.439 175.510 -1.138 0.000 0.998 201 N CA -0.424 52.205 53.050 -0.703 0.000 0.918 201 N CB 1.269 39.616 38.487 -0.234 0.000 1.215 201 N HN 0.963 nan 8.380 nan 0.000 0.500 202 R N 2.208 122.129 120.500 -0.965 0.000 2.105 202 R HA -0.112 4.228 4.340 0.000 0.000 0.239 202 R C 0.055 176.179 176.300 -0.292 0.000 1.135 202 R CA 1.193 56.966 56.100 -0.546 0.000 0.967 202 R CB 0.114 30.331 30.300 -0.140 0.000 0.861 202 R HN 0.579 nan 8.270 nan 0.000 0.442 203 Q N -0.671 118.986 119.800 -0.237 0.000 2.289 203 Q HA 0.115 4.455 4.340 0.000 0.000 0.273 203 Q C 0.496 176.417 176.000 -0.133 0.000 1.029 203 Q CA 1.194 56.915 55.803 -0.137 0.000 0.896 203 Q CB 0.829 29.508 28.738 -0.098 0.000 1.182 203 Q HN 0.467 nan 8.270 nan 0.000 0.385 204 G N 4.090 112.843 108.800 -0.078 0.000 2.196 204 G HA2 -0.435 3.525 3.960 0.000 0.000 0.268 204 G HA3 -0.435 3.525 3.960 0.000 0.000 0.268 204 G C 0.412 175.267 174.900 -0.075 0.000 0.975 204 G CA 0.534 45.602 45.100 -0.053 0.000 0.648 204 G HN 1.068 nan 8.290 nan 0.000 0.538 205 N N -0.777 117.843 118.700 -0.133 0.000 2.705 205 N HA -0.192 4.548 4.740 0.000 0.000 0.255 205 N C 0.186 175.610 175.510 -0.143 0.000 1.008 205 N CA 1.667 54.657 53.050 -0.101 0.000 0.742 205 N CB -0.703 37.816 38.487 0.054 0.000 0.906 205 N HN 0.885 nan 8.380 nan 0.000 0.541 206 R N 0.861 121.158 120.500 -0.337 0.000 2.460 206 R HA 0.379 4.719 4.340 0.000 0.000 0.303 206 R C -0.791 175.207 176.300 -0.505 0.000 0.968 206 R CA -0.539 55.341 56.100 -0.367 0.000 0.889 206 R CB 0.941 31.060 30.300 -0.301 0.000 1.123 206 R HN 0.174 nan 8.270 nan 0.000 0.455 207 Y N 1.167 121.219 120.300 -0.413 0.000 2.364 207 Y HA 0.361 4.911 4.550 0.000 0.000 0.340 207 Y C -0.513 175.087 175.900 -0.500 0.000 0.975 207 Y CA -0.554 57.417 58.100 -0.215 0.000 1.089 207 Y CB 1.401 39.846 38.460 -0.025 0.000 1.192 207 Y HN 0.476 nan 8.280 nan 0.000 0.454 208 W N 2.223 123.668 121.300 0.241 0.000 2.864 208 W HA 0.702 5.362 4.660 0.000 0.000 0.343 208 W C -0.654 175.919 176.519 0.090 0.000 1.109 208 W CA -1.051 56.378 57.345 0.140 0.000 1.192 208 W CB 1.858 31.348 29.460 0.050 0.000 1.426 208 W HN 0.210 nan 8.180 nan 0.000 0.529 209 K N 1.131 121.685 120.400 0.258 0.000 2.426 209 K HA 0.785 5.105 4.320 0.000 0.000 0.251 209 K C -1.977 174.657 176.600 0.057 0.000 0.941 209 K CA -0.902 55.358 56.287 -0.046 0.000 0.808 209 K CB 2.697 35.051 32.500 -0.243 0.000 1.265 209 K HN 0.414 nan 8.250 nan 0.000 0.432 210 V N 2.340 122.238 119.914 -0.026 0.000 2.733 210 V HA 0.487 4.607 4.120 0.000 0.000 0.306 210 V C -1.470 174.606 176.094 -0.029 0.000 1.084 210 V CA -0.168 62.157 62.300 0.041 0.000 0.905 210 V CB 2.095 33.995 31.823 0.129 0.000 1.010 210 V HN 0.884 nan 8.190 nan 0.000 0.424 211 T N 5.966 120.508 114.554 -0.020 0.000 2.829 211 T HA 0.605 4.955 4.350 0.000 0.000 0.282 211 T C -0.874 173.804 174.700 -0.036 0.000 0.990 211 T CA -0.220 61.855 62.100 -0.040 0.000 1.028 211 T CB 1.059 69.914 68.868 -0.022 0.000 0.951 211 T HN 0.910 nan 8.240 nan 0.000 0.460 212 C N 5.434 124.666 119.300 -0.113 0.000 2.783 212 C HA 0.634 5.094 4.460 0.000 0.000 0.312 212 C C -2.407 172.463 174.990 -0.200 0.000 1.182 212 C CA -1.875 57.068 59.018 -0.124 0.000 1.432 212 C CB 2.010 29.684 27.740 -0.111 0.000 1.933 212 C HN 0.618 nan 8.230 nan 0.000 0.473 213 P HA 0.256 nan 4.420 nan 0.000 0.214 213 P C -1.477 175.921 177.300 0.163 0.000 1.849 213 P CA 0.292 63.422 63.100 0.051 0.000 1.022 213 P CB -0.516 31.244 31.700 0.099 0.000 1.912 214 Y N -0.905 119.448 120.300 0.089 0.000 2.655 214 Y HA 0.604 5.154 4.550 0.000 0.000 0.336 214 Y C -1.454 174.486 175.900 0.068 0.000 1.154 214 Y CA -1.844 56.317 58.100 0.102 0.000 1.055 214 Y CB 0.960 39.450 38.460 0.050 0.000 1.295 214 Y HN -0.204 nan 8.280 nan 0.000 0.465 215 L N 3.356 124.739 121.223 0.268 0.000 2.356 215 L HA 0.357 4.697 4.340 0.000 0.000 0.264 215 L C -1.828 175.175 176.870 0.222 0.000 1.029 215 L CA -1.779 53.083 54.840 0.035 0.000 0.897 215 L CB 1.673 43.493 42.059 -0.398 0.000 1.256 215 L HN 0.559 nan 8.230 nan 0.000 0.444 216 P HA -0.145 nan 4.420 nan 0.000 0.222 216 P C 1.289 178.763 177.300 0.291 0.000 1.147 216 P CA 0.798 64.133 63.100 0.391 0.000 0.790 216 P CB 0.479 32.401 31.700 0.369 0.000 0.780 217 A N -0.273 122.651 122.820 0.174 0.000 2.067 217 A HA -0.185 4.135 4.320 0.000 0.000 0.219 217 A C 1.979 179.676 177.584 0.188 0.000 1.158 217 A CA 1.016 53.143 52.037 0.150 0.000 0.661 217 A CB -1.805 17.259 19.000 0.105 0.000 0.801 217 A HN 0.321 nan 8.150 nan 0.000 0.452 218 H N -2.974 116.122 119.070 0.043 0.000 2.521 218 H HA -0.048 4.508 4.556 0.000 0.000 0.286 218 H C -0.469 174.568 175.328 -0.485 0.000 1.034 218 H CA 0.558 56.473 56.048 -0.222 0.000 1.278 218 H CB 0.017 29.590 29.762 -0.315 0.000 1.386 218 H HN 0.612 nan 8.280 nan 0.000 0.567 219 Y N 0.342 120.745 120.300 0.171 0.000 2.376 219 Y HA 0.283 4.833 4.550 0.000 0.000 0.326 219 Y C -2.373 173.539 175.900 0.020 0.000 0.970 219 Y CA -3.299 54.858 58.100 0.095 0.000 1.248 219 Y CB 1.032 39.549 38.460 0.096 0.000 1.117 219 Y HN -0.070 nan 8.280 nan 0.000 0.476 220 P HA 0.075 nan 4.420 nan 0.000 0.265 220 P C 0.940 178.222 177.300 -0.030 0.000 1.187 220 P CA 1.416 64.418 63.100 -0.162 0.000 0.766 220 P CB 0.749 32.054 31.700 -0.658 0.000 0.820 221 G N 1.580 110.370 108.800 -0.015 0.000 2.176 221 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 221 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 221 G C 1.066 176.044 174.900 0.130 0.000 0.979 221 G CA 0.630 45.769 45.100 0.064 0.000 0.641 221 G HN 0.598 nan 8.290 nan 0.000 0.530 222 T N -1.428 113.214 114.554 0.147 0.000 2.867 222 T HA 0.164 4.514 4.350 0.000 0.000 0.268 222 T C 2.491 177.326 174.700 0.225 0.000 1.057 222 T CA 1.773 63.974 62.100 0.169 0.000 1.136 222 T CB -0.587 68.381 68.868 0.167 0.000 0.874 222 T HN 1.232 nan 8.240 nan 0.000 0.466 223 G N 1.811 110.740 108.800 0.216 0.000 2.440 223 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 223 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 223 G C 1.359 176.455 174.900 0.325 0.000 1.154 223 G CA 0.964 46.221 45.100 0.261 0.000 0.767 223 G HN 0.474 nan 8.290 nan 0.000 0.552 224 D N 0.250 120.816 120.400 0.275 0.000 2.144 224 D HA -0.076 4.564 4.640 0.000 0.000 0.199 224 D C 2.652 179.107 176.300 0.257 0.000 0.984 224 D CA 1.456 55.625 54.000 0.282 0.000 0.834 224 D CB -0.478 40.432 40.800 0.185 0.000 0.955 224 D HN 0.228 nan 8.370 nan 0.000 0.465 225 T N 0.822 115.515 114.554 0.232 0.000 2.701 225 T HA -0.135 4.215 4.350 0.000 0.000 0.263 225 T C 1.718 176.552 174.700 0.223 0.000 1.040 225 T CA 0.628 62.862 62.100 0.224 0.000 1.147 225 T CB -0.521 68.493 68.868 0.244 0.000 0.865 225 T HN 0.100 nan 8.240 nan 0.000 0.426 226 F N 2.176 122.207 119.950 0.134 0.000 2.043 226 F HA -0.214 4.313 4.527 0.000 0.000 0.297 226 F C 2.480 178.313 175.800 0.055 0.000 1.121 226 F CA 1.756 59.823 58.000 0.111 0.000 1.199 226 F CB -0.838 38.244 39.000 0.136 0.000 0.968 226 F HN 0.072 nan 8.300 nan 0.000 0.478 227 T N -0.552 114.140 114.554 0.230 0.000 2.867 227 T HA -0.151 4.199 4.350 0.000 0.000 0.268 227 T C 2.179 176.732 174.700 -0.245 0.000 1.057 227 T CA 1.412 63.514 62.100 0.003 0.000 1.136 227 T CB -0.448 68.521 68.868 0.168 0.000 0.874 227 T HN 0.250 nan 8.240 nan 0.000 0.466 228 S N 0.973 116.643 115.700 -0.050 0.000 2.359 228 S HA -0.092 4.378 4.470 0.000 0.000 0.224 228 S C 2.316 176.811 174.600 -0.174 0.000 1.035 228 S CA 0.949 59.115 58.200 -0.057 0.000 1.018 228 S CB -0.476 62.777 63.200 0.089 0.000 0.876 228 S HN 0.298 nan 8.310 nan 0.000 0.448 229 V N 2.252 122.040 119.914 -0.209 0.000 2.427 229 V HA -0.118 4.002 4.120 0.000 0.000 0.248 229 V C 2.179 178.094 176.094 -0.299 0.000 1.051 229 V CA 1.078 63.215 62.300 -0.272 0.000 1.048 229 V CB -0.626 31.015 31.823 -0.302 0.000 0.666 229 V HN 0.399 nan 8.190 nan 0.000 0.456 230 I N 0.486 120.815 120.570 -0.402 0.000 2.163 230 I HA -0.224 3.946 4.170 0.000 0.000 0.243 230 I C 2.558 178.496 176.117 -0.298 0.000 1.085 230 I CA 2.014 63.081 61.300 -0.388 0.000 1.347 230 I CB -1.751 35.982 38.000 -0.445 0.000 1.044 230 I HN 0.330 nan 8.210 nan 0.000 0.408 231 T N 0.781 115.134 114.554 -0.335 0.000 2.652 231 T HA -0.128 4.222 4.350 0.000 0.000 0.267 231 T C 1.942 176.464 174.700 -0.297 0.000 1.039 231 T CA 1.656 63.552 62.100 -0.341 0.000 1.153 231 T CB -0.821 67.773 68.868 -0.457 0.000 0.863 231 T HN 0.529 nan 8.240 nan 0.000 0.428 232 G N 0.446 109.113 108.800 -0.221 0.000 2.418 232 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 232 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 232 G C 1.879 176.780 174.900 0.003 0.000 1.158 232 G CA 1.247 46.312 45.100 -0.059 0.000 0.771 232 G HN 0.530 nan 8.290 nan 0.000 0.545 233 S N -0.303 115.344 115.700 -0.089 0.000 2.355 233 S HA 0.084 4.554 4.470 0.000 0.000 0.222 233 S C 1.548 176.092 174.600 -0.094 0.000 1.031 233 S CA 0.088 58.235 58.200 -0.088 0.000 0.993 233 S CB -0.371 62.744 63.200 -0.142 0.000 0.859 233 S HN 0.246 nan 8.310 nan 0.000 0.453 237 G N 1.255 110.054 108.800 -0.001 0.000 2.163 237 G HA2 -0.167 3.793 3.960 0.000 0.000 0.213 237 G HA3 -0.167 3.793 3.960 0.000 0.000 0.213 237 G C -0.404 174.466 174.900 -0.049 0.000 0.991 237 G CA 0.011 45.096 45.100 -0.025 0.000 0.653 237 G HN 0.181 nan 8.290 nan 0.000 0.518 238 D N 1.360 121.722 120.400 -0.064 0.000 2.372 238 D HA 0.468 5.108 4.640 0.000 0.000 0.243 238 D C 1.364 177.585 176.300 -0.132 0.000 1.121 238 D CA 0.731 54.674 54.000 -0.095 0.000 0.898 238 D CB 1.267 42.003 40.800 -0.107 0.000 1.202 238 D HN 0.577 nan 8.370 nan 0.000 0.428 239 S N 0.923 116.522 115.700 -0.169 0.000 2.580 239 S HA -0.026 4.444 4.470 0.000 0.000 0.266 239 S C 1.232 175.639 174.600 -0.321 0.000 1.354 239 S CA -0.717 57.340 58.200 -0.238 0.000 1.008 239 S CB 0.671 63.692 63.200 -0.299 0.000 0.898 239 S HN 0.418 nan 8.310 nan 0.000 0.555 240 L N 1.666 122.674 121.223 -0.358 0.000 2.012 240 L HA 0.152 4.492 4.340 0.000 0.000 0.210 240 L C -1.595 174.933 176.870 -0.571 0.000 1.073 240 L CA 1.578 56.196 54.840 -0.371 0.000 0.748 240 L CB -1.623 40.272 42.059 -0.273 0.000 0.891 240 L HN 0.588 nan 8.230 nan 0.000 0.431 244 L N 0.546 121.678 121.223 -0.152 0.000 2.042 244 L HA -0.175 4.165 4.340 0.000 0.000 0.210 244 L C 2.136 179.049 176.870 0.071 0.000 1.076 244 L CA 1.934 56.769 54.840 -0.009 0.000 0.749 244 L CB -0.438 41.643 42.059 0.037 0.000 0.893 244 L HN 0.404 nan 8.230 nan 0.000 0.432 245 D N -0.039 120.396 120.400 0.057 0.000 2.097 245 D HA -0.135 4.505 4.640 0.000 0.000 0.197 245 D C 2.374 178.721 176.300 0.078 0.000 0.984 245 D CA 1.097 55.161 54.000 0.108 0.000 0.826 245 D CB 0.027 40.911 40.800 0.140 0.000 0.973 245 D HN 0.208 nan 8.370 nan 0.000 0.460 246 R N 0.529 121.039 120.500 0.018 0.000 2.083 246 R HA -0.086 4.254 4.340 0.000 0.000 0.237 246 R C 2.317 178.638 176.300 0.035 0.000 1.137 246 R CA 1.389 57.493 56.100 0.007 0.000 0.951 246 R CB -0.300 29.963 30.300 -0.062 0.000 0.851 246 R HN 0.081 nan 8.270 nan 0.000 0.434 247 A N 0.839 123.642 122.820 -0.028 0.000 1.873 247 A HA -0.168 4.152 4.320 0.000 0.000 0.215 247 A C 2.333 180.050 177.584 0.222 0.000 1.186 247 A CA 2.032 54.061 52.037 -0.014 0.000 0.616 247 A CB -0.974 17.782 19.000 -0.408 0.000 0.823 247 A HN 0.524 nan 8.150 nan 0.000 0.442 248 T N -2.589 112.138 114.554 0.287 0.000 2.777 248 T HA -0.185 4.165 4.350 0.000 0.000 0.266 248 T C 1.896 176.764 174.700 0.282 0.000 1.040 248 T CA 1.392 63.733 62.100 0.402 0.000 1.141 248 T CB -0.404 68.701 68.868 0.395 0.000 0.868 248 T HN 0.379 nan 8.240 nan 0.000 0.444 249 Q N 0.180 120.098 119.800 0.197 0.000 2.096 249 Q HA -0.030 4.310 4.340 0.000 0.000 0.204 249 Q C 2.027 178.081 176.000 0.090 0.000 0.982 249 Q CA 1.309 57.191 55.803 0.131 0.000 0.850 249 Q CB -0.729 28.074 28.738 0.109 0.000 0.901 249 Q HN 0.637 nan 8.270 nan 0.000 0.422 250 F N 1.100 121.033 119.950 -0.028 0.000 2.102 250 F HA -0.169 4.358 4.527 0.000 0.000 0.298 250 F C 2.111 177.829 175.800 -0.137 0.000 1.105 250 F CA 1.025 58.982 58.000 -0.071 0.000 1.239 250 F CB -0.299 38.666 39.000 -0.059 0.000 0.991 250 F HN -0.036 nan 8.300 nan 0.000 0.474 251 I N -0.442 120.043 120.570 -0.143 0.000 2.226 251 I HA -0.283 3.887 4.170 0.000 0.000 0.245 251 I C 2.369 178.089 176.117 -0.663 0.000 1.100 251 I CA 1.068 62.108 61.300 -0.433 0.000 1.374 251 I CB -0.639 37.114 38.000 -0.412 0.000 1.057 251 I HN 0.227 nan 8.210 nan 0.000 0.413 252 L N 0.771 121.686 121.223 -0.513 0.000 2.013 252 L HA -0.285 4.055 4.340 0.000 0.000 0.212 252 L C 2.550 179.207 176.870 -0.355 0.000 1.073 252 L CA 1.949 56.585 54.840 -0.341 0.000 0.753 252 L CB -0.719 41.347 42.059 0.013 0.000 0.890 252 L HN 0.261 nan 8.230 nan 0.000 0.432 253 Q N -0.679 118.926 119.800 -0.324 0.000 2.050 253 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 253 Q C 2.126 177.856 176.000 -0.449 0.000 0.980 253 Q CA 1.492 57.094 55.803 -0.335 0.000 0.840 253 Q CB -0.682 27.890 28.738 -0.276 0.000 0.898 253 Q HN 0.718 nan 8.270 nan 0.000 0.424 254 G N 0.958 109.413 108.800 -0.575 0.000 2.450 254 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 254 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 254 G C 1.411 175.967 174.900 -0.574 0.000 1.130 254 G CA 0.590 45.355 45.100 -0.557 0.000 0.760 254 G HN 0.215 nan 8.290 nan 0.000 0.557 255 I N -0.379 119.779 120.570 -0.686 0.000 2.333 255 I HA -0.030 4.140 4.170 0.000 0.000 0.246 255 I C 2.977 178.486 176.117 -1.013 0.000 1.106 255 I CA 0.531 61.313 61.300 -0.863 0.000 1.411 255 I CB -0.149 37.350 38.000 -0.836 0.000 1.082 255 I HN 0.058 nan 8.210 nan 0.000 0.420 256 R N 0.857 120.778 120.500 -0.965 0.000 2.120 256 R HA -0.093 4.247 4.340 0.000 0.000 0.234 256 R C 2.375 178.257 176.300 -0.698 0.000 1.123 256 R CA 1.242 56.635 56.100 -1.178 0.000 0.975 256 R CB -0.380 29.575 30.300 -0.574 0.000 0.866 256 R HN 0.332 nan 8.270 nan 0.000 0.446 257 A N 0.825 123.362 122.820 -0.471 0.000 2.076 257 A HA -0.171 4.149 4.320 0.000 0.000 0.220 257 A C 2.102 179.576 177.584 -0.183 0.000 1.160 257 A CA 1.982 53.862 52.037 -0.261 0.000 0.653 257 A CB -0.675 18.178 19.000 -0.245 0.000 0.801 257 A HN 0.489 nan 8.150 nan 0.000 0.455 258 T N -3.774 110.556 114.554 -0.372 0.000 3.129 258 T HA 0.277 4.627 4.350 0.000 0.000 0.251 258 T C 0.171 174.809 174.700 -0.102 0.000 1.117 258 T CA -0.313 61.525 62.100 -0.438 0.000 1.034 258 T CB -0.442 67.954 68.868 -0.786 0.000 0.968 258 T HN 0.043 nan 8.240 nan 0.000 0.526 259 F N 1.684 121.597 119.950 -0.061 0.000 2.375 259 F HA 0.605 5.133 4.527 0.000 0.000 0.333 259 F C 1.737 177.611 175.800 0.122 0.000 1.104 259 F CA -0.773 57.223 58.000 -0.006 0.000 1.149 259 F CB 0.583 39.596 39.000 0.021 0.000 1.190 259 F HN 0.284 nan 8.300 nan 0.000 0.533 260 G N 1.847 110.813 108.800 0.277 0.000 2.159 260 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 260 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 260 G C -0.640 174.479 174.900 0.365 0.000 0.986 260 G CA 0.152 45.411 45.100 0.266 0.000 0.651 260 G HN 0.995 nan 8.290 nan 0.000 0.523 261 Y N -3.770 116.602 120.300 0.119 0.000 2.670 261 Y HA 0.783 5.333 4.550 0.000 0.000 0.334 261 Y C -0.223 175.768 175.900 0.152 0.000 1.185 261 Y CA -1.330 56.839 58.100 0.114 0.000 1.053 261 Y CB 0.152 38.677 38.460 0.108 0.000 1.298 261 Y HN 0.767 nan 8.280 nan 0.000 0.459 262 E N 0.889 121.164 120.200 0.126 0.000 2.406 262 E HA 0.350 4.700 4.350 0.000 0.000 0.258 262 E C -2.162 174.440 176.600 0.003 0.000 1.043 262 E CA 0.212 56.643 56.400 0.051 0.000 0.929 262 E CB -0.038 29.717 29.700 0.091 0.000 0.969 262 E HN 0.691 nan 8.360 nan 0.000 0.462 263 Y N 1.821 122.002 120.300 -0.199 0.000 2.470 263 Y HA 0.381 4.931 4.550 0.000 0.000 0.341 263 Y C -0.971 174.891 175.900 -0.063 0.000 1.021 263 Y CA -1.388 56.603 58.100 -0.180 0.000 1.025 263 Y CB 2.525 40.774 38.460 -0.351 0.000 1.266 263 Y HN 0.538 nan 8.280 nan 0.000 0.448 264 D N 4.272 124.384 120.400 -0.479 0.000 2.411 264 D HA 0.122 4.762 4.640 0.000 0.000 0.225 264 D C 0.293 176.394 176.300 -0.331 0.000 1.156 264 D CA 0.139 53.960 54.000 -0.299 0.000 0.874 264 D CB 0.526 41.196 40.800 -0.217 0.000 1.034 264 D HN 0.647 nan 8.370 nan 0.000 0.502 265 N N 2.944 121.625 118.700 -0.033 0.000 2.417 265 N HA -0.157 4.583 4.740 0.000 0.000 0.187 265 N C 1.303 176.822 175.510 0.014 0.000 1.027 265 N CA 0.632 53.727 53.050 0.075 0.000 0.891 265 N CB -0.019 38.303 38.487 -0.274 0.000 0.956 265 N HN 0.504 nan 8.380 nan 0.000 0.442 266 R N 0.734 121.176 120.500 -0.097 0.000 2.237 266 R HA -0.001 4.339 4.340 0.000 0.000 0.219 266 R C 1.345 177.700 176.300 0.093 0.000 1.080 266 R CA 0.617 56.640 56.100 -0.129 0.000 0.995 266 R CB -0.052 29.938 30.300 -0.515 0.000 0.875 266 R HN 0.458 nan 8.270 nan 0.000 0.462 267 E N 0.304 120.559 120.200 0.092 0.000 2.418 267 E HA 0.024 4.375 4.350 0.000 0.000 0.197 267 E C 0.774 177.538 176.600 0.274 0.000 1.026 267 E CA 0.374 56.876 56.400 0.171 0.000 0.862 267 E CB 0.192 29.897 29.700 0.009 0.000 0.799 267 E HN 0.420 nan 8.360 nan 0.000 0.518 268 G N 1.586 110.590 108.800 0.340 0.000 2.631 268 G HA2 -0.233 3.727 3.960 0.000 0.000 0.504 268 G HA3 -0.233 3.727 3.960 0.000 0.000 0.504 268 G C 0.018 175.131 174.900 0.356 0.000 1.306 268 G CA -0.455 44.846 45.100 0.334 0.000 0.897 268 G HN 0.268 nan 8.290 nan 0.000 0.520 269 I N -1.668 118.981 120.570 0.131 0.000 2.938 269 I HA 0.507 4.677 4.170 0.000 0.000 0.285 269 I C 0.976 177.069 176.117 -0.040 0.000 1.182 269 I CA -0.652 60.586 61.300 -0.104 0.000 1.388 269 I CB 0.405 38.247 38.000 -0.262 0.000 1.390 269 I HN 0.490 nan 8.210 nan 0.000 0.600 270 L N 4.284 125.420 121.223 -0.145 0.000 2.437 270 L HA 0.058 4.398 4.340 0.000 0.000 0.243 270 L C 1.177 177.993 176.870 -0.090 0.000 1.346 270 L CA -0.256 54.546 54.840 -0.063 0.000 1.233 270 L CB 0.393 42.400 42.059 -0.085 0.000 1.436 270 L HN 0.752 nan 8.230 nan 0.000 0.416 271 L N 1.356 122.552 121.223 -0.045 0.000 1.990 271 L HA -0.240 4.100 4.340 0.000 0.000 0.213 271 L C 2.085 178.959 176.870 0.008 0.000 1.072 271 L CA 2.101 56.923 54.840 -0.029 0.000 0.755 271 L CB -0.051 42.048 42.059 0.066 0.000 0.889 271 L HN 0.426 nan 8.230 nan 0.000 0.432 272 E N -0.857 119.361 120.200 0.031 0.000 2.268 272 E HA -0.203 4.147 4.350 0.000 0.000 0.195 272 E C 2.047 178.672 176.600 0.043 0.000 0.995 272 E CA 0.887 57.313 56.400 0.043 0.000 0.836 272 E CB -0.132 29.600 29.700 0.053 0.000 0.763 272 E HN 0.391 nan 8.360 nan 0.000 0.491 273 K N 0.375 120.782 120.400 0.012 0.000 2.103 273 K HA -0.059 4.261 4.320 0.000 0.000 0.204 273 K C 1.564 178.160 176.600 -0.006 0.000 1.052 273 K CA 1.150 57.439 56.287 0.004 0.000 0.945 273 K CB 0.289 32.772 32.500 -0.029 0.000 0.722 273 K HN 0.184 nan 8.250 nan 0.000 0.443 274 V N -1.444 118.433 119.914 -0.061 0.000 3.578 274 V HA 0.181 4.301 4.120 0.000 0.000 0.290 274 V C 1.533 177.673 176.094 0.077 0.000 1.376 274 V CA -0.054 62.197 62.300 -0.081 0.000 1.083 274 V CB -0.047 31.591 31.823 -0.307 0.000 0.911 274 V HN 0.113 nan 8.190 nan 0.000 0.433 275 L N 1.235 122.520 121.223 0.104 0.000 2.081 275 L HA -0.138 4.202 4.340 0.000 0.000 0.212 275 L C 2.552 179.382 176.870 -0.066 0.000 1.080 275 L CA 2.188 57.103 54.840 0.125 0.000 0.754 275 L CB -1.075 40.938 42.059 -0.076 0.000 0.893 275 L HN 0.467 nan 8.230 nan 0.000 0.433 276 H N -0.686 118.448 119.070 0.107 0.000 2.559 276 H HA 0.046 4.602 4.556 0.000 0.000 0.273 276 H C 1.420 176.789 175.328 0.069 0.000 1.000 276 H CA 0.750 56.835 56.048 0.062 0.000 1.195 276 H CB -0.137 29.643 29.762 0.031 0.000 1.368 276 H HN 0.474 nan 8.280 nan 0.000 0.592 277 N N 0.624 119.426 118.700 0.171 0.000 2.457 277 N HA -0.044 4.696 4.740 0.000 0.000 0.180 277 N C 1.996 177.585 175.510 0.131 0.000 1.050 277 N CA 0.088 53.225 53.050 0.146 0.000 0.906 277 N CB 0.013 38.577 38.487 0.129 0.000 0.968 277 N HN 0.360 nan 8.380 nan 0.000 0.445 278 L N 0.582 121.859 121.223 0.090 0.000 2.191 278 L HA -0.137 4.203 4.340 0.000 0.000 0.212 278 L C 0.222 177.064 176.870 -0.046 0.000 1.103 278 L CA 0.797 55.594 54.840 -0.072 0.000 0.769 278 L CB -0.307 41.590 42.059 -0.269 0.000 0.908 278 L HN 0.055 nan 8.230 nan 0.000 0.438 282 I N 1.440 122.019 120.570 0.016 0.000 2.533 282 I HA 0.380 4.550 4.170 0.000 0.000 0.284 282 I C 1.379 177.506 176.117 0.017 0.000 1.109 282 I CA 0.404 61.718 61.300 0.023 0.000 1.412 282 I CB 0.188 38.209 38.000 0.036 0.000 1.396 282 I HN 0.744 nan 8.210 nan 0.000 0.543 286 S N -0.449 115.146 115.700 -0.175 0.000 2.787 286 S HA 0.351 4.821 4.470 0.000 0.000 0.255 286 S C 0.226 174.785 174.600 -0.068 0.000 1.051 286 S CA 0.431 58.564 58.200 -0.112 0.000 1.124 286 S CB -0.805 62.388 63.200 -0.012 0.000 1.104 286 S HN 1.679 nan 8.310 nan 0.000 0.623 287 Y N 2.571 122.894 120.300 0.037 0.000 2.314 287 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 287 Y C -0.037 175.948 175.900 0.142 0.000 1.266 287 Y CA -1.015 57.130 58.100 0.075 0.000 1.391 287 Y CB 0.250 38.725 38.460 0.026 0.000 1.306 287 Y HN 0.401 nan 8.280 nan 0.000 0.558 288 E N 2.302 122.747 120.200 0.408 0.000 2.292 288 E HA 0.419 4.769 4.350 0.000 0.000 0.272 288 E C -1.784 175.072 176.600 0.426 0.000 0.881 288 E CA -1.248 55.364 56.400 0.352 0.000 0.754 288 E CB 1.976 31.763 29.700 0.146 0.000 1.201 288 E HN 0.632 nan 8.360 nan 0.000 0.425 289 L N 4.193 125.625 121.223 0.349 0.000 2.513 289 L HA 0.206 4.546 4.340 0.000 0.000 0.272 289 L C -0.298 176.568 176.870 -0.006 0.000 1.187 289 L CA 0.508 55.330 54.840 -0.030 0.000 0.895 289 L CB -0.050 41.919 42.059 -0.151 0.000 1.147 289 L HN 0.652 nan 8.230 nan 0.000 0.483 290 I N 0.000 120.551 120.570 -0.032 0.000 2.984 290 I HA 0.000 4.170 4.170 0.000 0.000 0.288 290 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 290 I CB 0.000 38.021 38.000 0.035 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494