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 2xu2_1_A DATA FIRST_RESID 8 DATA SEQUENCE RILLNCDMGE SFGAWRMGDD VHSMPLVDQA NLACGFHAGD PLTMRRAVEL DATA SEQUENCE AVRHGVSIGA HPAYPDLSGF GRRSLACSAE EVHAMVLYQI GALDAFCRSL DATA SEQUENCE GTQVAYVKPH GALYNDLVGD DELLRAVLDA CAAYRKGLPL MVLALADNGR DATA SEQUENCE ELELADEADV PLLFEAFADR AYLPDGRLAP RRLGGAVHHD PQRIIEQALA DATA SEQUENCE IARGEAFPDY DGNPLRLTAD SLCVHGDNPQ SLAVLRRLRA A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.287 176.300 -0.022 0.000 0.893 8 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 8 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 9 I N 2.699 123.254 120.570 -0.026 0.000 2.575 9 I HA 0.516 4.685 4.170 -0.001 0.000 0.285 9 I C -0.317 175.769 176.117 -0.052 0.000 1.085 9 I CA -0.490 60.788 61.300 -0.037 0.000 1.403 9 I CB 0.849 38.827 38.000 -0.037 0.000 1.409 9 I HN 0.517 nan 8.210 nan 0.000 0.557 10 L N 7.595 128.776 121.223 -0.070 0.000 2.334 10 L HA 0.379 4.718 4.340 -0.001 0.000 0.277 10 L C -0.525 176.283 176.870 -0.104 0.000 1.075 10 L CA -0.664 54.124 54.840 -0.086 0.000 0.804 10 L CB 1.299 43.292 42.059 -0.110 0.000 1.174 10 L HN 0.521 nan 8.230 nan 0.000 0.438 11 L N 3.247 124.411 121.223 -0.097 0.000 2.276 11 L HA 0.282 4.621 4.340 -0.001 0.000 0.286 11 L C -0.148 176.648 176.870 -0.122 0.000 1.061 11 L CA -0.263 54.512 54.840 -0.108 0.000 0.807 11 L CB 1.204 43.212 42.059 -0.085 0.000 1.177 11 L HN 0.713 nan 8.230 nan 0.000 0.429 12 N N 2.610 121.215 118.700 -0.158 0.000 2.402 12 N HA 0.673 5.412 4.740 -0.001 0.000 0.294 12 N C -1.272 174.136 175.510 -0.170 0.000 1.203 12 N CA -0.669 52.287 53.050 -0.157 0.000 0.838 12 N CB 2.104 40.474 38.487 -0.194 0.000 1.306 12 N HN 0.527 nan 8.380 nan 0.000 0.510 13 C N 1.210 120.422 119.300 -0.147 0.000 3.046 13 C HA 0.378 4.837 4.460 -0.001 0.000 0.388 13 C C -1.763 173.142 174.990 -0.141 0.000 1.041 13 C CA -0.792 58.135 59.018 -0.151 0.000 1.241 13 C CB 0.269 27.958 27.740 -0.085 0.000 1.638 13 C HN 0.848 nan 8.230 nan 0.000 0.539 14 D N 5.799 126.103 120.400 -0.160 0.000 2.371 14 D HA 0.477 5.116 4.640 -0.001 0.000 0.256 14 D C 0.116 176.442 176.300 0.044 0.000 1.193 14 D CA 0.796 54.731 54.000 -0.107 0.000 0.881 14 D CB 0.682 41.526 40.800 0.072 0.000 1.143 14 D HN 0.618 nan 8.370 nan 0.000 0.473 15 M N -0.643 118.980 119.600 0.038 0.000 2.716 15 M HA 0.465 4.944 4.480 -0.001 0.000 0.278 15 M C 0.732 177.076 176.300 0.073 0.000 1.281 15 M CA -1.010 54.330 55.300 0.067 0.000 0.814 15 M CB 2.375 34.993 32.600 0.031 0.000 1.719 15 M HN 0.431 nan 8.290 nan 0.000 0.457 16 G N 0.915 109.752 108.800 0.062 0.000 2.273 16 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.280 16 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.280 16 G C 0.042 174.977 174.900 0.058 0.000 1.047 16 G CA 0.653 45.777 45.100 0.040 0.000 0.869 16 G HN 0.850 nan 8.290 nan 0.000 0.502 17 E N -0.212 120.057 120.200 0.115 0.000 2.481 17 E HA 0.162 4.511 4.350 -0.001 0.000 0.198 17 E C 1.127 177.864 176.600 0.228 0.000 1.027 17 E CA 0.122 56.617 56.400 0.157 0.000 0.900 17 E CB 0.324 30.218 29.700 0.323 0.000 0.993 17 E HN 0.508 nan 8.360 nan 0.000 0.482 18 S N 0.795 116.604 115.700 0.182 0.000 2.580 18 S HA 0.217 4.686 4.470 -0.001 0.000 0.266 18 S C -0.377 174.403 174.600 0.300 0.000 1.354 18 S CA 0.107 58.435 58.200 0.215 0.000 1.008 18 S CB 0.495 63.774 63.200 0.132 0.000 0.898 18 S HN 0.232 nan 8.310 nan 0.000 0.555 19 F N -0.142 119.918 119.950 0.182 0.000 2.670 19 F HA 0.487 5.013 4.527 -0.002 0.000 0.332 19 F C 0.526 176.450 175.800 0.206 0.000 1.179 19 F CA 0.509 58.630 58.000 0.201 0.000 1.076 19 F CB 0.351 39.513 39.000 0.269 0.000 1.322 19 F HN 0.853 nan 8.300 nan 0.000 0.515 20 G N 3.499 112.066 108.800 -0.389 0.000 2.672 20 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.324 20 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.324 20 G C 1.055 175.801 174.900 -0.257 0.000 1.286 20 G CA 0.678 45.564 45.100 -0.356 0.000 1.004 20 G HN 1.734 nan 8.290 nan 0.000 0.548 21 A N -1.032 121.527 122.820 -0.435 0.000 2.167 21 A HA 0.295 4.614 4.320 -0.001 0.000 0.214 21 A C 0.919 178.337 177.584 -0.276 0.000 1.151 21 A CA 0.989 52.795 52.037 -0.386 0.000 0.735 21 A CB -0.178 18.529 19.000 -0.488 0.000 0.802 21 A HN 0.510 nan 8.150 nan 0.000 0.467 22 W N 0.578 121.912 121.300 0.057 0.000 2.316 22 W HA 0.463 5.122 4.660 -0.002 0.000 0.311 22 W C 0.650 177.205 176.519 0.060 0.000 1.217 22 W CA -0.764 56.620 57.345 0.065 0.000 1.199 22 W CB 0.304 29.824 29.460 0.099 0.000 1.202 22 W HN 0.152 nan 8.180 nan 0.000 0.528 23 R N 3.108 123.766 120.500 0.262 0.000 2.312 23 R HA 0.525 4.865 4.340 -0.001 0.000 0.311 23 R C -0.749 175.635 176.300 0.141 0.000 1.004 23 R CA -0.640 55.557 56.100 0.162 0.000 0.902 23 R CB 1.091 31.454 30.300 0.104 0.000 1.073 23 R HN 0.392 nan 8.270 nan 0.000 0.457 24 M N 3.652 123.329 119.600 0.128 0.000 2.465 24 M HA 0.483 4.963 4.480 -0.001 0.000 0.316 24 M C -0.095 176.267 176.300 0.102 0.000 1.121 24 M CA 0.521 55.876 55.300 0.092 0.000 0.934 24 M CB 1.994 34.660 32.600 0.111 0.000 1.692 24 M HN 0.843 nan 8.290 nan 0.000 0.444 25 G N 2.717 111.569 108.800 0.087 0.000 2.598 25 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.244 25 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.244 25 G C -0.779 174.171 174.900 0.083 0.000 1.302 25 G CA 0.152 45.311 45.100 0.098 0.000 0.903 25 G HN 0.912 nan 8.290 nan 0.000 0.575 26 D N -0.484 119.971 120.400 0.091 0.000 2.978 26 D HA 0.343 4.982 4.640 -0.001 0.000 0.268 26 D C 0.803 177.164 176.300 0.101 0.000 1.252 26 D CA -0.083 53.971 54.000 0.089 0.000 0.771 26 D CB -0.036 40.814 40.800 0.085 0.000 1.361 26 D HN 0.195 nan 8.370 nan 0.000 0.558 27 D N -0.124 120.323 120.400 0.078 0.000 2.149 27 D HA -0.140 4.499 4.640 -0.001 0.000 0.198 27 D C 2.372 178.701 176.300 0.049 0.000 0.990 27 D CA 1.442 55.477 54.000 0.059 0.000 0.839 27 D CB 0.170 41.002 40.800 0.053 0.000 0.948 27 D HN 0.438 nan 8.370 nan 0.000 0.460 28 V N -0.780 119.174 119.914 0.067 0.000 2.490 28 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 28 V C 2.222 178.346 176.094 0.049 0.000 1.061 28 V CA 1.937 64.277 62.300 0.067 0.000 1.064 28 V CB -0.802 31.069 31.823 0.080 0.000 0.670 28 V HN 0.169 nan 8.190 nan 0.000 0.461 29 H N 0.943 120.002 119.070 -0.019 0.000 2.384 29 H HA 0.101 4.656 4.556 -0.001 0.000 0.300 29 H C 2.241 177.533 175.328 -0.059 0.000 1.057 29 H CA 1.811 57.838 56.048 -0.035 0.000 1.370 29 H CB -0.032 29.724 29.762 -0.011 0.000 1.417 29 H HN 0.441 nan 8.280 nan 0.000 0.527 30 S N -0.121 115.524 115.700 -0.092 0.000 2.436 30 S HA -0.062 4.407 4.470 -0.001 0.000 0.228 30 S C 2.032 176.530 174.600 -0.169 0.000 1.014 30 S CA 0.900 59.014 58.200 -0.143 0.000 0.950 30 S CB -0.142 63.056 63.200 -0.004 0.000 0.784 30 S HN 0.358 nan 8.310 nan 0.000 0.504 31 M N 2.560 122.069 119.600 -0.152 0.000 2.108 31 M HA -0.017 4.462 4.480 -0.001 0.000 0.261 31 M C -1.381 174.757 176.300 -0.270 0.000 1.066 31 M CA 1.501 56.708 55.300 -0.154 0.000 1.107 31 M CB -1.023 31.530 32.600 -0.079 0.000 1.356 31 M HN 0.076 nan 8.290 nan 0.000 0.406 32 P HA -0.059 nan 4.420 nan 0.000 0.234 32 P C 1.059 178.218 177.300 -0.236 0.000 1.167 32 P CA 1.194 64.023 63.100 -0.451 0.000 0.763 32 P CB -0.144 31.245 31.700 -0.518 0.000 0.835 33 L N -0.981 120.109 121.223 -0.223 0.000 2.616 33 L HA 0.125 4.465 4.340 -0.001 0.000 0.229 33 L C 1.149 177.952 176.870 -0.112 0.000 1.110 33 L CA -0.096 54.645 54.840 -0.165 0.000 0.884 33 L CB 0.381 42.318 42.059 -0.204 0.000 1.115 33 L HN -0.159 nan 8.230 nan 0.000 0.481 34 V N -5.279 114.574 119.914 -0.103 0.000 2.994 34 V HA 0.429 4.549 4.120 -0.001 0.000 0.318 34 V C 0.154 176.217 176.094 -0.052 0.000 1.085 34 V CA -0.722 61.533 62.300 -0.076 0.000 0.998 34 V CB 2.039 33.817 31.823 -0.074 0.000 1.063 34 V HN -0.031 nan 8.190 nan 0.000 0.447 35 D N 0.097 120.468 120.400 -0.049 0.000 2.355 35 D HA 0.136 4.775 4.640 -0.001 0.000 0.206 35 D C 0.245 176.539 176.300 -0.010 0.000 1.010 35 D CA 0.854 54.834 54.000 -0.033 0.000 0.875 35 D CB 0.793 41.563 40.800 -0.051 0.000 0.966 35 D HN 0.692 nan 8.370 nan 0.000 0.512 36 Q N -0.016 119.776 119.800 -0.012 0.000 2.271 36 Q HA 0.592 4.931 4.340 -0.001 0.000 0.268 36 Q C -1.469 174.572 176.000 0.068 0.000 1.021 36 Q CA -0.492 55.344 55.803 0.054 0.000 0.802 36 Q CB 3.040 31.744 28.738 -0.057 0.000 1.282 36 Q HN -0.046 nan 8.270 nan 0.000 0.431 37 A N 3.248 126.133 122.820 0.108 0.000 2.277 37 A HA 0.432 4.751 4.320 -0.001 0.000 0.318 37 A C -0.714 176.877 177.584 0.011 0.000 1.339 37 A CA -0.824 51.234 52.037 0.034 0.000 0.875 37 A CB 0.340 19.352 19.000 0.019 0.000 1.158 37 A HN 0.678 nan 8.150 nan 0.000 0.514 38 N N 3.632 122.300 118.700 -0.053 0.000 2.439 38 N HA 0.224 4.963 4.740 -0.001 0.000 0.243 38 N C -0.815 174.627 175.510 -0.114 0.000 1.088 38 N CA 0.184 53.135 53.050 -0.165 0.000 0.940 38 N CB 1.022 39.239 38.487 -0.450 0.000 1.180 38 N HN 0.573 nan 8.380 nan 0.000 0.505 39 L N 1.476 122.688 121.223 -0.019 0.000 2.289 39 L HA 0.444 4.783 4.340 -0.001 0.000 0.285 39 L C 1.016 177.963 176.870 0.129 0.000 1.049 39 L CA -0.886 53.978 54.840 0.040 0.000 0.804 39 L CB 1.074 43.129 42.059 -0.007 0.000 1.195 39 L HN 0.363 nan 8.230 nan 0.000 0.428 40 A N 2.188 125.089 122.820 0.136 0.000 2.492 40 A HA 0.118 4.438 4.320 -0.001 0.000 0.236 40 A C 0.512 178.144 177.584 0.079 0.000 1.078 40 A CA -0.141 51.963 52.037 0.111 0.000 0.773 40 A CB 0.119 19.019 19.000 -0.167 0.000 1.023 40 A HN 0.954 nan 8.150 nan 0.000 0.504 41 C N 0.376 119.748 119.300 0.120 0.000 3.098 41 C HA 0.575 5.035 4.460 -0.001 0.000 0.265 41 C C 1.536 176.719 174.990 0.323 0.000 1.572 41 C CA -0.023 59.098 59.018 0.172 0.000 1.788 41 C CB -0.760 27.049 27.740 0.115 0.000 2.982 41 C HN 1.777 nan 8.230 nan 0.000 0.532 42 G N 0.408 109.369 108.800 0.269 0.000 2.175 42 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.244 42 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.244 42 G C 0.297 175.369 174.900 0.287 0.000 0.982 42 G CA 0.364 45.656 45.100 0.320 0.000 0.641 42 G HN 0.384 nan 8.290 nan 0.000 0.527 43 F N 0.358 120.348 119.950 0.067 0.000 2.437 43 F HA 0.247 4.773 4.527 -0.001 0.000 0.288 43 F C 2.382 178.192 175.800 0.017 0.000 1.085 43 F CA 1.392 59.418 58.000 0.044 0.000 1.430 43 F CB -0.083 38.947 39.000 0.050 0.000 1.120 43 F HN 0.496 nan 8.300 nan 0.000 0.556 44 H N -1.690 117.374 119.070 -0.010 0.000 2.827 44 H HA 0.713 5.268 4.556 -0.001 0.000 0.269 44 H C 0.220 175.410 175.328 -0.230 0.000 1.031 44 H CA 0.776 56.700 56.048 -0.206 0.000 1.202 44 H CB 0.236 29.727 29.762 -0.452 0.000 1.511 44 H HN 0.064 nan 8.280 nan 0.000 0.517 45 A N -0.622 121.894 122.820 -0.507 0.000 2.441 45 A HA 0.450 4.769 4.320 -0.001 0.000 0.295 45 A C -0.061 177.508 177.584 -0.025 0.000 0.992 45 A CA 0.027 51.896 52.037 -0.280 0.000 0.603 45 A CB -0.393 18.326 19.000 -0.469 0.000 1.385 45 A HN 1.047 nan 8.150 nan 0.000 0.470 46 G N 1.705 110.622 108.800 0.195 0.000 2.531 46 G HA2 0.145 4.104 3.960 -0.001 0.000 0.283 46 G HA3 0.145 4.104 3.960 -0.001 0.000 0.283 46 G C -0.184 174.802 174.900 0.143 0.000 1.068 46 G CA 0.636 45.802 45.100 0.110 0.000 1.273 46 G HN 1.744 nan 8.290 nan 0.000 0.532 47 D N 1.144 121.571 120.400 0.045 0.000 2.354 47 D HA 0.125 4.764 4.640 -0.001 0.000 0.238 47 D C -1.105 175.143 176.300 -0.087 0.000 1.250 47 D CA -0.790 53.136 54.000 -0.124 0.000 0.911 47 D CB 0.778 41.277 40.800 -0.502 0.000 1.163 47 D HN 0.166 nan 8.370 nan 0.000 0.456 48 P HA -0.136 nan 4.420 nan 0.000 0.215 48 P C 1.692 178.864 177.300 -0.214 0.000 1.153 48 P CA 0.577 63.670 63.100 -0.013 0.000 0.853 48 P CB 0.025 31.826 31.700 0.167 0.000 0.788 49 L N -0.797 120.340 121.223 -0.143 0.000 2.056 49 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 49 L C 2.065 178.818 176.870 -0.196 0.000 1.078 49 L CA 2.176 56.924 54.840 -0.153 0.000 0.749 49 L CB -1.704 40.293 42.059 -0.103 0.000 0.901 49 L HN -0.049 nan 8.230 nan 0.000 0.433 50 T N -0.474 113.975 114.554 -0.174 0.000 2.759 50 T HA -0.256 4.093 4.350 -0.001 0.000 0.269 50 T C 1.914 176.501 174.700 -0.189 0.000 1.042 50 T CA 2.105 64.124 62.100 -0.136 0.000 1.140 50 T CB -0.231 68.591 68.868 -0.077 0.000 0.864 50 T HN 0.311 nan 8.240 nan 0.000 0.455 51 M N 0.208 119.628 119.600 -0.300 0.000 2.086 51 M HA -0.058 4.421 4.480 -0.001 0.000 0.261 51 M C 2.605 178.557 176.300 -0.581 0.000 1.067 51 M CA 1.459 56.507 55.300 -0.420 0.000 1.116 51 M CB -0.346 31.941 32.600 -0.522 0.000 1.348 51 M HN 0.059 nan 8.290 nan 0.000 0.407 52 R N 0.485 120.474 120.500 -0.852 0.000 2.096 52 R HA -0.175 4.164 4.340 -0.001 0.000 0.240 52 R C 2.217 178.392 176.300 -0.208 0.000 1.139 52 R CA 1.856 57.640 56.100 -0.527 0.000 0.952 52 R CB -0.142 29.980 30.300 -0.298 0.000 0.854 52 R HN 0.366 nan 8.270 nan 0.000 0.436 53 R N -0.444 119.953 120.500 -0.171 0.000 2.081 53 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 53 R C 2.343 178.608 176.300 -0.058 0.000 1.131 53 R CA 1.326 57.375 56.100 -0.085 0.000 0.960 53 R CB -0.344 29.916 30.300 -0.067 0.000 0.856 53 R HN 0.250 nan 8.270 nan 0.000 0.436 54 A N 0.697 123.472 122.820 -0.075 0.000 1.933 54 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 54 A C 2.350 179.920 177.584 -0.025 0.000 1.175 54 A CA 1.410 53.424 52.037 -0.037 0.000 0.628 54 A CB -0.484 18.492 19.000 -0.040 0.000 0.814 54 A HN 0.117 nan 8.150 nan 0.000 0.444 55 V N -0.045 119.840 119.914 -0.048 0.000 2.307 55 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 55 V C 2.389 178.486 176.094 0.006 0.000 1.045 55 V CA 2.232 64.527 62.300 -0.009 0.000 1.024 55 V CB -0.892 30.939 31.823 0.013 0.000 0.651 55 V HN 0.644 nan 8.190 nan 0.000 0.449 56 E N -0.122 120.076 120.200 -0.003 0.000 2.097 56 E HA -0.289 4.060 4.350 -0.001 0.000 0.196 56 E C 2.123 178.721 176.600 -0.004 0.000 1.000 56 E CA 1.600 57.999 56.400 -0.002 0.000 0.804 56 E CB -0.276 29.420 29.700 -0.007 0.000 0.740 56 E HN 0.396 nan 8.360 nan 0.000 0.454 57 L N 0.702 121.934 121.223 0.014 0.000 2.046 57 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 57 L C 2.173 179.105 176.870 0.103 0.000 1.077 57 L CA 1.914 56.790 54.840 0.060 0.000 0.747 57 L CB -0.506 41.602 42.059 0.082 0.000 0.896 57 L HN 0.056 nan 8.230 nan 0.000 0.432 58 A N -1.359 121.502 122.820 0.070 0.000 1.898 58 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 58 A C 2.268 179.886 177.584 0.057 0.000 1.181 58 A CA 1.809 53.892 52.037 0.076 0.000 0.620 58 A CB -1.061 17.965 19.000 0.045 0.000 0.819 58 A HN 0.267 nan 8.150 nan 0.000 0.442 59 V N 0.299 120.227 119.914 0.025 0.000 2.332 59 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 59 V C 2.673 178.751 176.094 -0.027 0.000 1.055 59 V CA 2.394 64.698 62.300 0.007 0.000 1.038 59 V CB -0.806 31.020 31.823 0.005 0.000 0.651 59 V HN 0.738 nan 8.190 nan 0.000 0.450 60 R N -0.900 119.553 120.500 -0.078 0.000 2.193 60 R HA -0.145 4.194 4.340 -0.001 0.000 0.229 60 R C 1.823 177.922 176.300 -0.335 0.000 1.110 60 R CA 1.470 57.443 56.100 -0.212 0.000 0.988 60 R CB -0.116 30.016 30.300 -0.280 0.000 0.871 60 R HN 0.610 nan 8.270 nan 0.000 0.458 61 H N -1.579 117.490 119.070 -0.001 0.000 2.672 61 H HA 0.228 4.784 4.556 -0.001 0.000 0.277 61 H C 0.732 176.058 175.328 -0.004 0.000 1.074 61 H CA 0.529 56.574 56.048 -0.005 0.000 1.173 61 H CB 1.359 31.114 29.762 -0.011 0.000 1.558 61 H HN 0.483 nan 8.280 nan 0.000 0.539 62 G N 1.498 110.342 108.800 0.073 0.000 2.153 62 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.252 62 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.252 62 G C 0.255 175.188 174.900 0.055 0.000 0.994 62 G CA 0.484 45.615 45.100 0.051 0.000 0.698 62 G HN 0.212 nan 8.290 nan 0.000 0.521 63 V N 0.601 120.556 119.914 0.068 0.000 2.607 63 V HA 0.602 4.721 4.120 -0.001 0.000 0.289 63 V C 1.197 177.329 176.094 0.063 0.000 1.053 63 V CA 0.246 62.581 62.300 0.058 0.000 0.996 63 V CB 1.710 33.568 31.823 0.058 0.000 0.995 63 V HN 0.512 nan 8.190 nan 0.000 0.476 64 S N 4.608 120.355 115.700 0.079 0.000 2.531 64 S HA 0.440 4.909 4.470 -0.001 0.000 0.279 64 S C -0.371 174.324 174.600 0.159 0.000 1.305 64 S CA -0.453 57.821 58.200 0.124 0.000 1.058 64 S CB -0.146 63.144 63.200 0.151 0.000 0.899 64 S HN 0.466 nan 8.310 nan 0.000 0.493 65 I N 4.458 125.074 120.570 0.076 0.000 2.321 65 I HA 0.423 4.592 4.170 -0.001 0.000 0.291 65 I C 0.932 176.859 176.117 -0.318 0.000 0.998 65 I CA -0.499 60.774 61.300 -0.045 0.000 1.227 65 I CB 1.408 39.383 38.000 -0.042 0.000 1.368 65 I HN 0.682 nan 8.210 nan 0.000 0.466 66 G N 4.246 112.645 108.800 -0.668 0.000 2.389 66 G HA2 0.673 4.632 3.960 -0.001 0.000 0.328 66 G HA3 0.673 4.632 3.960 -0.001 0.000 0.328 66 G C -0.578 174.014 174.900 -0.513 0.000 1.133 66 G CA -0.608 43.705 45.100 -1.311 0.000 0.891 66 G HN 0.738 nan 8.290 nan 0.000 0.485 67 A N 0.735 123.322 122.820 -0.388 0.000 2.409 67 A HA 0.476 4.795 4.320 -0.001 0.000 0.262 67 A C -0.260 177.303 177.584 -0.034 0.000 1.113 67 A CA -0.352 51.584 52.037 -0.168 0.000 0.790 67 A CB 0.323 19.212 19.000 -0.184 0.000 1.046 67 A HN 0.782 nan 8.150 nan 0.000 0.496 68 H N 3.664 122.687 119.070 -0.077 0.000 2.328 68 H HA 0.386 4.941 4.556 -0.001 0.000 0.230 68 H C -2.632 172.692 175.328 -0.006 0.000 1.481 68 H CA -2.415 53.627 56.048 -0.010 0.000 1.306 68 H CB 0.357 30.146 29.762 0.046 0.000 1.531 68 H HN 0.425 nan 8.280 nan 0.000 0.533 69 P HA 0.394 nan 4.420 nan 0.000 0.277 69 P C -0.770 176.351 177.300 -0.298 0.000 1.240 69 P CA -0.339 62.642 63.100 -0.198 0.000 0.798 69 P CB 2.178 33.743 31.700 -0.224 0.000 0.979 70 A N 1.781 124.441 122.820 -0.267 0.000 2.532 70 A HA 0.626 4.946 4.320 -0.001 0.000 0.290 70 A C -1.058 176.451 177.584 -0.126 0.000 1.143 70 A CA -0.658 51.220 52.037 -0.265 0.000 0.728 70 A CB 0.413 19.255 19.000 -0.263 0.000 1.317 70 A HN 0.370 nan 8.150 nan 0.000 0.414 71 Y N 0.686 120.990 120.300 0.006 0.000 2.550 71 Y HA 0.265 4.814 4.550 -0.001 0.000 0.343 71 Y C -1.671 174.354 175.900 0.209 0.000 1.245 71 Y CA -1.204 56.944 58.100 0.079 0.000 1.462 71 Y CB -0.005 38.477 38.460 0.036 0.000 1.340 71 Y HN 0.338 nan 8.280 nan 0.000 0.604 72 P HA 0.076 nan 4.420 nan 0.000 0.268 72 P C -0.856 176.507 177.300 0.105 0.000 1.541 72 P CA 0.187 63.436 63.100 0.249 0.000 1.093 72 P CB 0.370 32.145 31.700 0.125 0.000 1.551 73 D N 3.334 123.790 120.400 0.092 0.000 2.634 73 D HA 0.105 4.744 4.640 -0.001 0.000 0.236 73 D C 0.700 177.013 176.300 0.022 0.000 1.323 73 D CA -0.296 53.732 54.000 0.048 0.000 0.884 73 D CB 0.104 40.954 40.800 0.083 0.000 1.496 73 D HN -0.019 nan 8.370 nan 0.000 0.525 74 L N 0.903 122.088 121.223 -0.064 0.000 2.044 74 L HA -0.068 4.272 4.340 -0.001 0.000 0.205 74 L C 2.400 179.209 176.870 -0.101 0.000 1.075 74 L CA 1.479 56.229 54.840 -0.150 0.000 0.747 74 L CB -0.372 41.499 42.059 -0.313 0.000 0.903 74 L HN 0.378 nan 8.230 nan 0.000 0.435 75 S N -0.567 115.080 115.700 -0.088 0.000 2.447 75 S HA -0.078 4.391 4.470 -0.001 0.000 0.233 75 S C 1.766 176.353 174.600 -0.023 0.000 1.006 75 S CA 0.885 59.035 58.200 -0.084 0.000 0.957 75 S CB -0.545 62.610 63.200 -0.074 0.000 0.773 75 S HN 0.421 nan 8.310 nan 0.000 0.507 76 G N -0.841 107.978 108.800 0.031 0.000 3.088 76 G HA2 0.301 4.261 3.960 -0.001 0.000 0.217 76 G HA3 0.301 4.261 3.960 -0.001 0.000 0.217 76 G C 0.278 175.309 174.900 0.219 0.000 1.159 76 G CA -0.366 44.785 45.100 0.085 0.000 0.760 76 G HN 0.469 nan 8.290 nan 0.000 0.550 77 F N 0.315 120.283 119.950 0.029 0.000 3.084 77 F HA -0.264 4.261 4.527 -0.002 0.000 0.286 77 F C 1.577 177.550 175.800 0.288 0.000 0.855 77 F CA 0.700 58.774 58.000 0.125 0.000 1.091 77 F CB -1.114 37.956 39.000 0.115 0.000 1.177 77 F HN 0.700 nan 8.300 nan 0.000 0.542 78 G N 1.067 109.972 108.800 0.176 0.000 2.187 78 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.261 78 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.261 78 G C 1.012 175.985 174.900 0.123 0.000 1.000 78 G CA 0.469 45.666 45.100 0.161 0.000 0.718 78 G HN 0.649 nan 8.290 nan 0.000 0.519 79 R N -0.601 119.980 120.500 0.135 0.000 2.427 79 R HA 0.181 4.520 4.340 -0.001 0.000 0.262 79 R C 0.799 177.131 176.300 0.053 0.000 0.943 79 R CA -0.117 56.016 56.100 0.055 0.000 1.081 79 R CB 0.398 30.760 30.300 0.104 0.000 1.166 79 R HN 0.311 nan 8.270 nan 0.000 0.534 80 R N 0.311 120.860 120.500 0.082 0.000 2.437 80 R HA 0.211 4.550 4.340 -0.001 0.000 0.310 80 R C -0.526 175.801 176.300 0.045 0.000 0.955 80 R CA -0.411 55.715 56.100 0.043 0.000 0.851 80 R CB 2.157 32.469 30.300 0.019 0.000 1.161 80 R HN -0.114 nan 8.270 nan 0.000 0.446 81 S N 2.589 118.295 115.700 0.009 0.000 2.533 81 S HA 0.151 4.620 4.470 -0.001 0.000 0.282 81 S C -0.475 173.966 174.600 -0.265 0.000 1.304 81 S CA -0.411 57.752 58.200 -0.061 0.000 1.063 81 S CB 0.222 63.412 63.200 -0.017 0.000 0.881 81 S HN 0.355 nan 8.310 nan 0.000 0.493 82 L N 5.398 126.216 121.223 -0.676 0.000 2.349 82 L HA 0.678 5.017 4.340 -0.001 0.000 0.278 82 L C -0.019 176.538 176.870 -0.521 0.000 0.996 82 L CA -0.290 54.188 54.840 -0.604 0.000 0.825 82 L CB 1.276 42.903 42.059 -0.720 0.000 1.243 82 L HN 0.708 nan 8.230 nan 0.000 0.412 83 A N 5.119 127.788 122.820 -0.253 0.000 2.797 83 A HA 0.402 4.721 4.320 -0.001 0.000 0.296 83 A C 0.044 177.563 177.584 -0.109 0.000 1.580 83 A CA -0.279 51.671 52.037 -0.145 0.000 1.277 83 A CB -1.199 17.749 19.000 -0.086 0.000 1.101 83 A HN 0.749 nan 8.150 nan 0.000 0.562 84 C N 1.671 120.916 119.300 -0.092 0.000 2.351 84 C HA 0.670 5.129 4.460 -0.001 0.000 0.359 84 C C 1.359 176.365 174.990 0.028 0.000 1.193 84 C CA -0.363 58.648 59.018 -0.011 0.000 2.270 84 C CB 1.160 28.934 27.740 0.056 0.000 2.369 84 C HN 0.925 nan 8.230 nan 0.000 0.553 85 S N 1.586 117.306 115.700 0.032 0.000 2.600 85 S HA 0.403 4.872 4.470 -0.001 0.000 0.265 85 S C 0.976 175.611 174.600 0.058 0.000 1.325 85 S CA 0.100 58.321 58.200 0.036 0.000 1.002 85 S CB 0.778 63.994 63.200 0.027 0.000 0.921 85 S HN 1.017 nan 8.310 nan 0.000 0.554 86 A N 0.635 123.486 122.820 0.051 0.000 1.940 86 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 86 A C 2.137 179.770 177.584 0.082 0.000 1.176 86 A CA 1.776 53.852 52.037 0.064 0.000 0.631 86 A CB -1.140 17.887 19.000 0.045 0.000 0.814 86 A HN 1.007 nan 8.150 nan 0.000 0.446 87 E N -0.271 119.962 120.200 0.054 0.000 2.051 87 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 87 E C 1.943 178.598 176.600 0.092 0.000 0.991 87 E CA 1.404 57.834 56.400 0.049 0.000 0.799 87 E CB -0.113 29.600 29.700 0.021 0.000 0.748 87 E HN 0.759 nan 8.360 nan 0.000 0.449 88 E N -0.282 119.966 120.200 0.081 0.000 2.077 88 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 88 E C 2.161 178.823 176.600 0.105 0.000 0.989 88 E CA 1.319 57.773 56.400 0.089 0.000 0.800 88 E CB 0.126 29.872 29.700 0.076 0.000 0.746 88 E HN 0.134 nan 8.360 nan 0.000 0.452 89 V N 1.177 121.158 119.914 0.111 0.000 2.307 89 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 89 V C 2.364 178.496 176.094 0.064 0.000 1.045 89 V CA 1.869 64.222 62.300 0.088 0.000 1.024 89 V CB -0.681 31.199 31.823 0.095 0.000 0.651 89 V HN 0.440 nan 8.190 nan 0.000 0.449 90 H N 0.977 120.055 119.070 0.013 0.000 2.289 90 H HA -0.266 4.289 4.556 -0.001 0.000 0.294 90 H C 2.230 177.569 175.328 0.018 0.000 1.095 90 H CA 2.499 58.555 56.048 0.012 0.000 1.256 90 H CB -0.089 29.687 29.762 0.023 0.000 1.359 90 H HN 0.393 nan 8.280 nan 0.000 0.487 91 A N 1.568 124.514 122.820 0.210 0.000 1.930 91 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 91 A C 2.767 180.396 177.584 0.075 0.000 1.175 91 A CA 1.857 53.996 52.037 0.170 0.000 0.627 91 A CB -0.753 18.352 19.000 0.174 0.000 0.815 91 A HN 0.709 nan 8.150 nan 0.000 0.443 92 M N -1.399 118.201 119.600 0.000 0.000 2.419 92 M HA 0.032 4.511 4.480 -0.001 0.000 0.264 92 M C 1.491 177.622 176.300 -0.282 0.000 1.082 92 M CA 1.562 56.766 55.300 -0.159 0.000 1.119 92 M CB -0.377 32.128 32.600 -0.159 0.000 1.398 92 M HN 0.015 nan 8.290 nan 0.000 0.453 93 V N 1.184 120.981 119.914 -0.196 0.000 2.323 93 V HA -0.198 3.921 4.120 -0.001 0.000 0.244 93 V C 2.505 178.492 176.094 -0.179 0.000 1.041 93 V CA 1.280 63.450 62.300 -0.217 0.000 1.025 93 V CB -0.717 30.986 31.823 -0.200 0.000 0.656 93 V HN 0.470 nan 8.190 nan 0.000 0.451 94 L N -0.435 120.700 121.223 -0.146 0.000 2.012 94 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 94 L C 2.303 179.167 176.870 -0.010 0.000 1.073 94 L CA 2.187 56.978 54.840 -0.082 0.000 0.748 94 L CB -1.016 41.022 42.059 -0.036 0.000 0.891 94 L HN 0.491 nan 8.230 nan 0.000 0.431 95 Y N -0.111 120.140 120.300 -0.081 0.000 2.128 95 Y HA -0.348 4.201 4.550 -0.002 0.000 0.284 95 Y C 2.624 178.486 175.900 -0.064 0.000 1.154 95 Y CA 2.273 60.359 58.100 -0.023 0.000 1.149 95 Y CB -0.060 38.422 38.460 0.038 0.000 0.976 95 Y HN 0.351 nan 8.280 nan 0.000 0.505 96 Q N -0.111 119.746 119.800 0.095 0.000 2.123 96 Q HA -0.125 4.214 4.340 -0.001 0.000 0.199 96 Q C 2.321 178.256 176.000 -0.109 0.000 0.966 96 Q CA 1.725 57.534 55.803 0.010 0.000 0.845 96 Q CB -0.071 28.557 28.738 -0.183 0.000 0.907 96 Q HN 0.579 nan 8.270 nan 0.000 0.439 97 I N 0.290 120.723 120.570 -0.229 0.000 2.163 97 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 97 I C 2.298 178.127 176.117 -0.479 0.000 1.085 97 I CA 1.308 62.362 61.300 -0.411 0.000 1.347 97 I CB -0.583 37.034 38.000 -0.638 0.000 1.044 97 I HN 0.291 nan 8.210 nan 0.000 0.408 98 G N 0.258 108.827 108.800 -0.385 0.000 2.408 98 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 98 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 98 G C 1.860 176.690 174.900 -0.117 0.000 1.150 98 G CA 0.769 45.777 45.100 -0.154 0.000 0.776 98 G HN 0.490 nan 8.290 nan 0.000 0.542 99 A N 0.548 123.283 122.820 -0.141 0.000 1.877 99 A HA 0.046 4.365 4.320 -0.001 0.000 0.216 99 A C 2.350 179.989 177.584 0.092 0.000 1.186 99 A CA 1.682 53.684 52.037 -0.059 0.000 0.620 99 A CB -0.520 18.481 19.000 0.001 0.000 0.822 99 A HN 0.421 nan 8.150 nan 0.000 0.443 100 L N 0.117 121.398 121.223 0.096 0.000 2.046 100 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 100 L C 1.879 178.824 176.870 0.125 0.000 1.077 100 L CA 2.669 57.609 54.840 0.168 0.000 0.747 100 L CB -0.672 41.409 42.059 0.037 0.000 0.896 100 L HN 0.429 nan 8.230 nan 0.000 0.432 101 D N -0.797 119.603 120.400 -0.001 0.000 2.218 101 D HA -0.144 4.495 4.640 -0.001 0.000 0.204 101 D C 2.140 178.452 176.300 0.021 0.000 0.976 101 D CA 1.088 55.100 54.000 0.021 0.000 0.853 101 D CB 0.084 40.915 40.800 0.052 0.000 0.939 101 D HN 0.473 nan 8.370 nan 0.000 0.481 102 A N -0.606 122.178 122.820 -0.059 0.000 1.902 102 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 102 A C 1.933 179.371 177.584 -0.243 0.000 1.181 102 A CA 1.043 52.958 52.037 -0.202 0.000 0.623 102 A CB -0.936 17.838 19.000 -0.376 0.000 0.818 102 A HN 0.285 nan 8.150 nan 0.000 0.443 103 F N -0.417 119.527 119.950 -0.010 0.000 2.206 103 F HA -0.133 4.394 4.527 -0.002 0.000 0.298 103 F C 2.695 178.491 175.800 -0.007 0.000 1.090 103 F CA 0.899 58.893 58.000 -0.009 0.000 1.323 103 F CB -1.019 37.975 39.000 -0.010 0.000 1.028 103 F HN 0.234 nan 8.300 nan 0.000 0.492 104 C N 0.184 119.583 119.300 0.165 0.000 2.413 104 C HA -0.194 4.265 4.460 -0.001 0.000 0.277 104 C C 2.814 177.839 174.990 0.058 0.000 1.228 104 C CA 1.036 60.108 59.018 0.091 0.000 1.731 104 C CB -1.149 26.627 27.740 0.061 0.000 2.042 104 C HN 0.402 nan 8.230 nan 0.000 0.468 105 R N 1.358 121.881 120.500 0.038 0.000 2.092 105 R HA -0.110 4.229 4.340 -0.001 0.000 0.231 105 R C 2.400 178.706 176.300 0.009 0.000 1.119 105 R CA 1.681 57.792 56.100 0.018 0.000 0.970 105 R CB -0.365 29.939 30.300 0.007 0.000 0.864 105 R HN 0.728 nan 8.270 nan 0.000 0.440 106 S N 0.300 116.002 115.700 0.004 0.000 2.442 106 S HA -0.095 4.374 4.470 -0.001 0.000 0.236 106 S C 1.480 176.097 174.600 0.028 0.000 1.007 106 S CA 0.953 59.157 58.200 0.007 0.000 0.965 106 S CB -0.029 63.171 63.200 -0.000 0.000 0.773 106 S HN 0.252 nan 8.310 nan 0.000 0.504 107 L N 0.889 122.138 121.223 0.042 0.000 2.965 107 L HA 0.443 4.782 4.340 -0.001 0.000 0.254 107 L C 1.466 178.351 176.870 0.026 0.000 1.220 107 L CA 0.221 55.083 54.840 0.037 0.000 1.023 107 L CB 0.222 42.312 42.059 0.051 0.000 1.355 107 L HN 0.500 nan 8.230 nan 0.000 0.545 108 G N -0.243 108.570 108.800 0.021 0.000 2.155 108 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.257 108 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.257 108 G C 0.332 175.244 174.900 0.019 0.000 0.983 108 G CA 0.696 45.806 45.100 0.016 0.000 0.676 108 G HN 0.363 nan 8.290 nan 0.000 0.528 109 T N -1.174 113.395 114.554 0.026 0.000 2.633 109 T HA 0.769 5.118 4.350 -0.001 0.000 0.262 109 T C -0.499 174.221 174.700 0.034 0.000 0.920 109 T CA 0.712 62.829 62.100 0.029 0.000 1.062 109 T CB 1.475 70.361 68.868 0.029 0.000 1.390 109 T HN 1.143 nan 8.240 nan 0.000 0.549 110 Q N -0.050 119.772 119.800 0.036 0.000 2.522 110 Q HA 0.610 4.949 4.340 -0.001 0.000 0.285 110 Q C -1.598 174.416 176.000 0.024 0.000 0.982 110 Q CA -1.036 54.793 55.803 0.043 0.000 0.805 110 Q CB 1.270 30.041 28.738 0.055 0.000 1.457 110 Q HN 0.406 nan 8.270 nan 0.000 0.394 111 V N 1.746 121.666 119.914 0.009 0.000 2.509 111 V HA 0.118 4.237 4.120 -0.001 0.000 0.297 111 V C 0.846 176.923 176.094 -0.028 0.000 1.014 111 V CA 1.332 63.597 62.300 -0.059 0.000 1.127 111 V CB 0.425 32.178 31.823 -0.115 0.000 0.925 111 V HN 0.958 nan 8.190 nan 0.000 0.480 112 A N 5.507 128.300 122.820 -0.044 0.000 2.169 112 A HA 0.418 4.737 4.320 -0.001 0.000 0.210 112 A C 0.470 178.168 177.584 0.190 0.000 1.168 112 A CA 0.612 52.703 52.037 0.090 0.000 0.813 112 A CB 0.194 19.299 19.000 0.173 0.000 0.861 112 A HN 1.029 nan 8.150 nan 0.000 0.481 113 Y N -4.818 115.478 120.300 -0.007 0.000 2.788 113 Y HA 0.642 5.193 4.550 0.001 0.000 0.335 113 Y C -1.308 174.582 175.900 -0.018 0.000 1.287 113 Y CA -1.693 56.398 58.100 -0.015 0.000 1.068 113 Y CB 0.818 39.264 38.460 -0.023 0.000 1.340 113 Y HN -0.136 nan 8.280 nan 0.000 0.449 114 V N 1.844 121.803 119.914 0.075 0.000 2.487 114 V HA 0.474 4.593 4.120 -0.001 0.000 0.298 114 V C -0.806 175.404 176.094 0.193 0.000 1.028 114 V CA -0.975 61.329 62.300 0.007 0.000 0.860 114 V CB 1.571 33.377 31.823 -0.028 0.000 0.991 114 V HN 0.703 nan 8.190 nan 0.000 0.427 115 K N 6.046 126.577 120.400 0.217 0.000 2.521 115 K HA 0.474 4.794 4.320 -0.001 0.000 0.248 115 K C -2.833 173.982 176.600 0.358 0.000 0.978 115 K CA -1.992 54.500 56.287 0.342 0.000 0.947 115 K CB 2.149 34.881 32.500 0.386 0.000 1.165 115 K HN 0.347 nan 8.250 nan 0.000 0.445 116 P HA -0.093 nan 4.420 nan 0.000 0.266 116 P C -1.016 176.311 177.300 0.044 0.000 1.193 116 P CA 0.242 63.387 63.100 0.076 0.000 0.770 116 P CB 0.350 32.075 31.700 0.041 0.000 0.836 117 H N 1.195 119.976 119.070 -0.481 0.000 2.502 117 H HA 0.550 5.105 4.556 -0.001 0.000 0.338 117 H C 1.083 176.171 175.328 -0.401 0.000 1.155 117 H CA 0.804 56.411 56.048 -0.735 0.000 1.237 117 H CB 0.565 29.436 29.762 -1.485 0.000 1.534 117 H HN 0.707 nan 8.280 nan 0.000 0.523 118 G N 1.832 109.970 108.800 -1.104 0.000 2.566 118 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.280 118 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.280 118 G C 1.156 175.894 174.900 -0.269 0.000 1.225 118 G CA 0.800 45.430 45.100 -0.784 0.000 0.966 118 G HN 1.268 nan 8.290 nan 0.000 0.560 119 A N -1.246 121.511 122.820 -0.105 0.000 1.972 119 A HA 0.174 4.493 4.320 -0.001 0.000 0.219 119 A C 2.582 180.198 177.584 0.054 0.000 1.169 119 A CA 2.752 54.819 52.037 0.050 0.000 0.635 119 A CB -0.360 18.754 19.000 0.190 0.000 0.810 119 A HN 1.762 nan 8.150 nan 0.000 0.446 120 L N -1.393 119.707 121.223 -0.204 0.000 2.012 120 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 120 L C 2.278 179.062 176.870 -0.145 0.000 1.073 120 L CA 2.579 57.148 54.840 -0.451 0.000 0.748 120 L CB -1.020 40.518 42.059 -0.869 0.000 0.891 120 L HN 0.529 nan 8.230 nan 0.000 0.431 121 Y N 0.497 120.671 120.300 -0.211 0.000 2.128 121 Y HA -0.309 4.240 4.550 -0.003 0.000 0.284 121 Y C 2.284 178.144 175.900 -0.066 0.000 1.154 121 Y CA 2.418 60.454 58.100 -0.107 0.000 1.149 121 Y CB -0.371 38.045 38.460 -0.073 0.000 0.976 121 Y HN 0.434 nan 8.280 nan 0.000 0.505 122 N N -0.278 118.498 118.700 0.128 0.000 2.270 122 N HA -0.151 4.588 4.740 -0.001 0.000 0.181 122 N C 1.041 176.544 175.510 -0.013 0.000 1.016 122 N CA 1.015 54.090 53.050 0.042 0.000 0.870 122 N CB -0.085 38.419 38.487 0.030 0.000 0.979 122 N HN 0.328 nan 8.380 nan 0.000 0.431 123 D N 0.675 121.081 120.400 0.010 0.000 2.264 123 D HA -0.051 4.588 4.640 -0.001 0.000 0.208 123 D C 1.737 178.031 176.300 -0.010 0.000 0.966 123 D CA 0.552 54.568 54.000 0.027 0.000 0.864 123 D CB -0.064 40.804 40.800 0.113 0.000 0.933 123 D HN 0.305 nan 8.370 nan 0.000 0.499 124 L N 0.082 121.268 121.223 -0.062 0.000 2.217 124 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 124 L C 2.261 179.083 176.870 -0.079 0.000 1.107 124 L CA 0.310 55.099 54.840 -0.084 0.000 0.783 124 L CB -0.160 41.810 42.059 -0.148 0.000 0.919 124 L HN -0.057 nan 8.230 nan 0.000 0.442 125 V N 0.037 119.898 119.914 -0.089 0.000 2.626 125 V HA -0.153 3.967 4.120 -0.001 0.000 0.252 125 V C 2.160 178.243 176.094 -0.019 0.000 1.067 125 V CA 1.921 64.188 62.300 -0.055 0.000 1.081 125 V CB -0.625 31.171 31.823 -0.045 0.000 0.686 125 V HN 0.582 nan 8.190 nan 0.000 0.468 126 G N -1.657 107.134 108.800 -0.015 0.000 3.062 126 G HA2 0.065 4.024 3.960 -0.001 0.000 0.228 126 G HA3 0.065 4.024 3.960 -0.001 0.000 0.228 126 G C 0.010 174.911 174.900 0.000 0.000 1.094 126 G CA 0.068 45.166 45.100 -0.004 0.000 0.782 126 G HN 0.407 nan 8.290 nan 0.000 0.541 127 D N 0.486 120.886 120.400 -0.001 0.000 2.454 127 D HA 0.246 4.885 4.640 -0.001 0.000 0.247 127 D C 0.075 176.378 176.300 0.006 0.000 1.129 127 D CA -0.487 53.517 54.000 0.007 0.000 0.877 127 D CB 1.486 42.296 40.800 0.016 0.000 1.082 127 D HN -0.169 nan 8.370 nan 0.000 0.537 128 D N 2.092 122.497 120.400 0.008 0.000 2.123 128 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 128 D C 1.470 177.778 176.300 0.013 0.000 0.992 128 D CA 0.962 54.968 54.000 0.010 0.000 0.833 128 D CB 0.275 41.082 40.800 0.011 0.000 0.954 128 D HN 0.617 nan 8.370 nan 0.000 0.455 129 E N -0.117 120.092 120.200 0.016 0.000 2.106 129 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 129 E C 2.126 178.743 176.600 0.028 0.000 0.984 129 E CA 0.371 56.783 56.400 0.021 0.000 0.806 129 E CB 0.049 29.761 29.700 0.020 0.000 0.750 129 E HN 0.222 nan 8.360 nan 0.000 0.458 130 L N 0.326 121.565 121.223 0.028 0.000 2.109 130 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 130 L C 2.503 179.381 176.870 0.013 0.000 1.086 130 L CA 0.257 55.115 54.840 0.031 0.000 0.760 130 L CB -0.309 41.774 42.059 0.040 0.000 0.910 130 L HN 0.274 nan 8.230 nan 0.000 0.437 131 L N 0.045 121.269 121.223 0.001 0.000 2.056 131 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 131 L C 2.693 179.566 176.870 0.005 0.000 1.078 131 L CA 1.637 56.470 54.840 -0.011 0.000 0.749 131 L CB -0.570 41.478 42.059 -0.017 0.000 0.901 131 L HN 0.076 nan 8.230 nan 0.000 0.433 132 R N -0.685 119.826 120.500 0.019 0.000 2.091 132 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 132 R C 2.181 178.516 176.300 0.058 0.000 1.136 132 R CA 1.341 57.460 56.100 0.033 0.000 0.959 132 R CB -0.556 29.763 30.300 0.031 0.000 0.856 132 R HN 0.539 nan 8.270 nan 0.000 0.437 133 A N 0.449 123.310 122.820 0.067 0.000 1.873 133 A HA -0.091 4.229 4.320 -0.001 0.000 0.215 133 A C 2.334 179.977 177.584 0.098 0.000 1.186 133 A CA 1.212 53.324 52.037 0.126 0.000 0.616 133 A CB -0.467 18.601 19.000 0.112 0.000 0.823 133 A HN 0.112 nan 8.150 nan 0.000 0.442 134 V N 0.186 120.114 119.914 0.022 0.000 2.343 134 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 134 V C 2.572 178.649 176.094 -0.028 0.000 1.051 134 V CA 1.933 64.213 62.300 -0.033 0.000 1.036 134 V CB -0.813 30.978 31.823 -0.053 0.000 0.654 134 V HN 0.553 nan 8.190 nan 0.000 0.451 135 L N 0.010 121.233 121.223 -0.001 0.000 2.046 135 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 135 L C 2.334 179.220 176.870 0.027 0.000 1.077 135 L CA 2.220 57.063 54.840 0.006 0.000 0.747 135 L CB -0.596 41.470 42.059 0.012 0.000 0.896 135 L HN 0.409 nan 8.230 nan 0.000 0.432 136 D N -0.415 120.025 120.400 0.068 0.000 2.178 136 D HA -0.149 4.491 4.640 -0.001 0.000 0.202 136 D C 2.152 178.509 176.300 0.095 0.000 0.974 136 D CA 1.066 55.141 54.000 0.126 0.000 0.841 136 D CB 0.183 41.109 40.800 0.210 0.000 0.953 136 D HN 0.276 nan 8.370 nan 0.000 0.478 137 A N -0.363 122.399 122.820 -0.096 0.000 1.902 137 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 137 A C 2.491 180.022 177.584 -0.090 0.000 1.181 137 A CA 1.375 53.211 52.037 -0.336 0.000 0.623 137 A CB -1.003 17.718 19.000 -0.465 0.000 0.818 137 A HN 0.495 nan 8.150 nan 0.000 0.443 138 C N -0.965 118.309 119.300 -0.042 0.000 2.413 138 C HA 0.009 4.468 4.460 -0.001 0.000 0.276 138 C C 3.326 178.352 174.990 0.061 0.000 1.236 138 C CA 0.902 59.928 59.018 0.013 0.000 1.735 138 C CB -1.396 26.346 27.740 0.003 0.000 2.031 138 C HN 0.705 nan 8.230 nan 0.000 0.474 139 A N 0.487 123.337 122.820 0.049 0.000 1.898 139 A HA 0.091 4.410 4.320 -0.001 0.000 0.216 139 A C 2.372 179.993 177.584 0.062 0.000 1.181 139 A CA 2.024 54.093 52.037 0.054 0.000 0.620 139 A CB -0.921 18.108 19.000 0.049 0.000 0.819 139 A HN 0.584 nan 8.150 nan 0.000 0.442 140 A N -1.664 121.205 122.820 0.082 0.000 1.940 140 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 140 A C 2.143 179.766 177.584 0.065 0.000 1.176 140 A CA 1.737 53.826 52.037 0.086 0.000 0.631 140 A CB -0.719 18.367 19.000 0.143 0.000 0.814 140 A HN 0.685 nan 8.150 nan 0.000 0.446 141 Y N -0.808 119.481 120.300 -0.018 0.000 2.153 141 Y HA 0.124 4.673 4.550 -0.002 0.000 0.289 141 Y C 1.181 177.071 175.900 -0.015 0.000 1.127 141 Y CA 1.856 59.942 58.100 -0.024 0.000 1.131 141 Y CB 0.134 38.569 38.460 -0.043 0.000 0.995 141 Y HN 0.268 nan 8.280 nan 0.000 0.505 142 R N 0.731 121.285 120.500 0.089 0.000 2.522 142 R HA 0.163 4.502 4.340 -0.001 0.000 0.273 142 R C -1.270 175.053 176.300 0.038 0.000 1.133 142 R CA -0.764 55.345 56.100 0.015 0.000 0.969 142 R CB 1.000 31.336 30.300 0.061 0.000 1.235 142 R HN -0.054 nan 8.270 nan 0.000 0.433 143 K N 2.371 122.776 120.400 0.009 0.000 2.477 143 K HA -0.079 4.241 4.320 -0.001 0.000 0.275 143 K C 0.504 177.119 176.600 0.024 0.000 1.054 143 K CA 2.170 58.466 56.287 0.015 0.000 1.135 143 K CB 0.094 32.596 32.500 0.003 0.000 0.854 143 K HN 0.902 nan 8.250 nan 0.000 0.484 144 G N 3.048 111.865 108.800 0.028 0.000 2.195 144 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.246 144 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.246 144 G C -0.147 174.777 174.900 0.040 0.000 0.984 144 G CA 0.093 45.211 45.100 0.029 0.000 0.633 144 G HN 0.584 nan 8.290 nan 0.000 0.525 145 L N 3.181 124.436 121.223 0.053 0.000 2.456 145 L HA 0.562 4.901 4.340 -0.001 0.000 0.277 145 L C -1.787 175.115 176.870 0.054 0.000 1.124 145 L CA -2.013 52.868 54.840 0.067 0.000 0.880 145 L CB 0.253 42.364 42.059 0.088 0.000 1.192 145 L HN -0.025 nan 8.230 nan 0.000 0.463 146 P HA 0.223 nan 4.420 nan 0.000 0.277 146 P C -1.228 176.106 177.300 0.056 0.000 1.240 146 P CA -0.528 62.596 63.100 0.040 0.000 0.798 146 P CB 0.959 32.676 31.700 0.029 0.000 0.979 147 L N 2.970 124.194 121.223 0.001 0.000 2.309 147 L HA 0.527 4.866 4.340 -0.001 0.000 0.282 147 L C -0.350 176.497 176.870 -0.037 0.000 1.036 147 L CA -0.565 54.277 54.840 0.003 0.000 0.806 147 L CB 0.904 42.944 42.059 -0.032 0.000 1.220 147 L HN 0.320 nan 8.230 nan 0.000 0.429 148 M N 6.057 125.682 119.600 0.042 0.000 2.157 148 M HA 0.585 5.065 4.480 -0.001 0.000 0.354 148 M C -0.874 175.451 176.300 0.042 0.000 1.170 148 M CA -0.543 54.768 55.300 0.018 0.000 1.060 148 M CB 0.908 33.568 32.600 0.101 0.000 1.615 148 M HN 0.561 nan 8.290 nan 0.000 0.460 149 V N 2.969 122.858 119.914 -0.042 0.000 3.141 149 V HA 0.610 4.729 4.120 -0.001 0.000 0.312 149 V C -1.054 175.114 176.094 0.123 0.000 1.157 149 V CA -1.318 60.938 62.300 -0.073 0.000 1.041 149 V CB 1.754 33.510 31.823 -0.112 0.000 1.071 149 V HN 0.793 nan 8.190 nan 0.000 0.441 150 L N 3.072 124.341 121.223 0.077 0.000 2.433 150 L HA 0.653 4.992 4.340 -0.001 0.000 0.275 150 L C 0.832 177.909 176.870 0.345 0.000 1.128 150 L CA 0.686 55.721 54.840 0.324 0.000 0.875 150 L CB 0.050 42.253 42.059 0.241 0.000 1.171 150 L HN 1.132 nan 8.230 nan 0.000 0.463 151 A N 6.625 129.684 122.820 0.399 0.000 2.511 151 A HA 0.470 4.789 4.320 -0.001 0.000 0.242 151 A C -0.323 177.400 177.584 0.231 0.000 1.069 151 A CA 0.077 52.297 52.037 0.304 0.000 0.763 151 A CB -0.142 19.007 19.000 0.248 0.000 1.001 151 A HN 0.781 nan 8.150 nan 0.000 0.498 152 L N 1.005 122.293 121.223 0.108 0.000 2.277 152 L HA 0.575 4.914 4.340 -0.001 0.000 0.254 152 L C 1.603 178.472 176.870 -0.001 0.000 1.044 152 L CA -0.453 54.435 54.840 0.080 0.000 0.842 152 L CB 1.645 43.748 42.059 0.072 0.000 1.422 152 L HN 0.764 nan 8.230 nan 0.000 0.422 153 A N -0.357 122.462 122.820 -0.003 0.000 1.873 153 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 153 A C 0.603 178.155 177.584 -0.054 0.000 1.193 153 A CA 1.797 53.814 52.037 -0.033 0.000 0.629 153 A CB -0.296 18.688 19.000 -0.027 0.000 0.826 153 A HN 0.728 nan 8.150 nan 0.000 0.447 154 D N -1.226 119.151 120.400 -0.039 0.000 2.425 154 D HA 0.375 5.014 4.640 -0.001 0.000 0.240 154 D C -0.824 175.450 176.300 -0.043 0.000 1.080 154 D CA -0.415 53.557 54.000 -0.048 0.000 0.836 154 D CB 0.523 41.308 40.800 -0.025 0.000 1.125 154 D HN 0.204 nan 8.370 nan 0.000 0.525 155 N N 1.364 120.010 118.700 -0.090 0.000 2.321 155 N HA 0.195 4.934 4.740 -0.001 0.000 0.242 155 N C 1.562 177.082 175.510 0.016 0.000 1.141 155 N CA -0.253 52.770 53.050 -0.045 0.000 0.864 155 N CB 0.860 39.216 38.487 -0.219 0.000 1.100 155 N HN 0.486 nan 8.380 nan 0.000 0.510 156 G N 1.339 110.141 108.800 0.003 0.000 2.422 156 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 156 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 156 G C 1.606 176.529 174.900 0.038 0.000 1.146 156 G CA 0.617 45.728 45.100 0.018 0.000 0.769 156 G HN 0.410 nan 8.290 nan 0.000 0.547 157 R N 0.383 120.907 120.500 0.039 0.000 2.090 157 R HA 0.092 4.431 4.340 -0.001 0.000 0.228 157 R C 2.064 178.397 176.300 0.054 0.000 1.110 157 R CA 1.653 57.777 56.100 0.039 0.000 0.973 157 R CB -0.378 29.940 30.300 0.030 0.000 0.869 157 R HN 0.260 nan 8.270 nan 0.000 0.440 158 E N 1.351 121.601 120.200 0.084 0.000 2.072 158 E HA -0.025 4.324 4.350 -0.001 0.000 0.190 158 E C 2.073 178.742 176.600 0.115 0.000 0.982 158 E CA 1.058 57.519 56.400 0.102 0.000 0.803 158 E CB -0.184 29.614 29.700 0.164 0.000 0.755 158 E HN 0.241 nan 8.360 nan 0.000 0.453 159 L N 0.853 122.169 121.223 0.156 0.000 2.042 159 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 159 L C 2.600 179.518 176.870 0.080 0.000 1.076 159 L CA 1.531 56.457 54.840 0.144 0.000 0.749 159 L CB -0.304 41.838 42.059 0.138 0.000 0.893 159 L HN 0.217 nan 8.230 nan 0.000 0.432 160 E N 0.372 120.608 120.200 0.060 0.000 2.047 160 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 160 E C 2.358 178.979 176.600 0.035 0.000 0.987 160 E CA 1.042 57.467 56.400 0.041 0.000 0.799 160 E CB 0.004 29.723 29.700 0.032 0.000 0.752 160 E HN 0.448 nan 8.360 nan 0.000 0.449 161 L N 0.323 121.567 121.223 0.035 0.000 2.056 161 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 161 L C 2.668 179.553 176.870 0.025 0.000 1.078 161 L CA 0.916 55.772 54.840 0.027 0.000 0.749 161 L CB -0.420 41.652 42.059 0.023 0.000 0.901 161 L HN 0.192 nan 8.230 nan 0.000 0.433 162 A N -0.226 122.610 122.820 0.027 0.000 1.978 162 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 162 A C 1.918 179.515 177.584 0.022 0.000 1.170 162 A CA 2.209 54.257 52.037 0.018 0.000 0.636 162 A CB -0.567 18.440 19.000 0.011 0.000 0.810 162 A HN 0.409 nan 8.150 nan 0.000 0.448 163 D N -0.576 119.841 120.400 0.030 0.000 2.097 163 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 163 D C 1.966 178.280 176.300 0.023 0.000 0.984 163 D CA 1.365 55.382 54.000 0.028 0.000 0.826 163 D CB -0.160 40.658 40.800 0.031 0.000 0.973 163 D HN 0.572 nan 8.370 nan 0.000 0.460 164 E N -0.354 119.859 120.200 0.023 0.000 2.171 164 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 164 E C 1.682 178.295 176.600 0.021 0.000 0.997 164 E CA 1.056 57.468 56.400 0.021 0.000 0.810 164 E CB -0.076 29.636 29.700 0.020 0.000 0.738 164 E HN 0.316 nan 8.360 nan 0.000 0.467 165 A N 0.705 123.538 122.820 0.023 0.000 2.220 165 A HA -0.001 4.318 4.320 -0.001 0.000 0.211 165 A C 0.495 178.093 177.584 0.023 0.000 1.176 165 A CA 0.481 52.534 52.037 0.026 0.000 0.834 165 A CB 0.284 19.301 19.000 0.028 0.000 0.868 165 A HN 0.227 nan 8.150 nan 0.000 0.488 166 D N -1.112 119.300 120.400 0.020 0.000 2.699 166 D HA -0.121 4.518 4.640 -0.001 0.000 0.239 166 D C -0.745 175.565 176.300 0.017 0.000 1.136 166 D CA 0.807 54.818 54.000 0.018 0.000 0.668 166 D CB -1.417 39.394 40.800 0.018 0.000 1.060 166 D HN 0.184 nan 8.370 nan 0.000 0.429 167 V N 0.969 120.890 119.914 0.013 0.000 2.417 167 V HA 0.557 4.677 4.120 -0.001 0.000 0.291 167 V C -1.697 174.392 176.094 -0.008 0.000 1.024 167 V CA -1.479 60.825 62.300 0.006 0.000 0.861 167 V CB 1.791 33.616 31.823 0.003 0.000 0.985 167 V HN 0.080 nan 8.190 nan 0.000 0.436 168 P HA 0.303 nan 4.420 nan 0.000 0.272 168 P C -0.850 176.399 177.300 -0.084 0.000 1.223 168 P CA -0.144 62.938 63.100 -0.031 0.000 0.784 168 P CB 0.635 32.325 31.700 -0.017 0.000 0.923 169 L N 2.214 123.340 121.223 -0.161 0.000 2.346 169 L HA 0.487 4.826 4.340 -0.001 0.000 0.274 169 L C -0.280 176.310 176.870 -0.468 0.000 1.007 169 L CA -0.844 53.780 54.840 -0.360 0.000 0.818 169 L CB 1.322 43.048 42.059 -0.555 0.000 1.284 169 L HN 0.184 nan 8.230 nan 0.000 0.424 170 L N 2.862 123.811 121.223 -0.457 0.000 2.313 170 L HA 0.465 4.804 4.340 -0.001 0.000 0.283 170 L C -0.965 175.644 176.870 -0.436 0.000 1.013 170 L CA -0.328 54.290 54.840 -0.370 0.000 0.816 170 L CB 1.531 43.451 42.059 -0.231 0.000 1.236 170 L HN 0.344 nan 8.230 nan 0.000 0.419 171 F N 1.902 121.849 119.950 -0.004 0.000 2.411 171 F HA 0.335 4.862 4.527 -0.000 0.000 0.355 171 F C 0.577 176.387 175.800 0.017 0.000 1.117 171 F CA -0.330 57.686 58.000 0.026 0.000 1.139 171 F CB 1.056 40.074 39.000 0.029 0.000 1.120 171 F HN 0.447 nan 8.300 nan 0.000 0.493 172 E N 2.661 122.986 120.200 0.209 0.000 2.183 172 E HA 0.762 5.112 4.350 -0.001 0.000 0.271 172 E C -1.294 175.399 176.600 0.155 0.000 0.919 172 E CA -0.762 55.685 56.400 0.078 0.000 0.781 172 E CB 1.583 31.302 29.700 0.031 0.000 1.140 172 E HN 0.729 nan 8.360 nan 0.000 0.402 173 A N 3.561 126.390 122.820 0.015 0.000 2.387 173 A HA 0.752 5.071 4.320 -0.001 0.000 0.303 173 A C -1.491 176.026 177.584 -0.111 0.000 1.145 173 A CA -0.651 51.498 52.037 0.187 0.000 0.801 173 A CB 0.795 19.888 19.000 0.155 0.000 1.342 173 A HN 0.580 nan 8.150 nan 0.000 0.440 174 F N -0.298 119.801 119.950 0.248 0.000 2.507 174 F HA 0.547 5.073 4.527 -0.001 0.000 0.325 174 F C 1.113 176.994 175.800 0.135 0.000 1.116 174 F CA 0.021 58.109 58.000 0.146 0.000 0.930 174 F CB 2.433 41.484 39.000 0.087 0.000 1.146 174 F HN 0.678 nan 8.300 nan 0.000 0.447 175 A N 1.163 124.096 122.820 0.188 0.000 1.975 175 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 175 A C 1.129 178.857 177.584 0.241 0.000 1.170 175 A CA 1.414 53.528 52.037 0.129 0.000 0.656 175 A CB -0.389 18.645 19.000 0.056 0.000 0.821 175 A HN 0.745 nan 8.150 nan 0.000 0.449 176 D N -1.407 119.147 120.400 0.256 0.000 2.593 176 D HA 0.182 4.821 4.640 -0.001 0.000 0.241 176 D C 0.104 176.359 176.300 -0.074 0.000 1.257 176 D CA -0.261 53.856 54.000 0.196 0.000 0.828 176 D CB 0.159 41.057 40.800 0.164 0.000 1.049 176 D HN 0.033 nan 8.370 nan 0.000 0.490 177 R N 0.540 120.979 120.500 -0.103 0.000 2.686 177 R HA 0.743 5.082 4.340 -0.001 0.000 0.286 177 R C -0.650 175.446 176.300 -0.340 0.000 0.969 177 R CA -0.864 55.035 56.100 -0.335 0.000 0.898 177 R CB 2.089 32.197 30.300 -0.320 0.000 1.183 177 R HN 0.123 nan 8.270 nan 0.000 0.456 178 A N 2.858 125.451 122.820 -0.377 0.000 2.363 178 A HA 0.463 4.782 4.320 -0.001 0.000 0.270 178 A C -0.926 176.691 177.584 0.055 0.000 1.121 178 A CA -0.133 51.923 52.037 0.033 0.000 0.800 178 A CB 0.185 19.316 19.000 0.218 0.000 1.052 178 A HN 0.567 nan 8.150 nan 0.000 0.493 179 Y N 1.195 121.624 120.300 0.215 0.000 2.334 179 Y HA 0.459 5.010 4.550 0.002 0.000 0.328 179 Y C 0.542 176.516 175.900 0.124 0.000 1.130 179 Y CA -0.122 58.077 58.100 0.164 0.000 1.163 179 Y CB 1.243 39.863 38.460 0.266 0.000 1.207 179 Y HN 0.547 nan 8.280 nan 0.000 0.471 180 L N 4.823 126.149 121.223 0.171 0.000 2.456 180 L HA 0.224 4.563 4.340 -0.001 0.000 0.257 180 L C -1.379 175.577 176.870 0.142 0.000 1.162 180 L CA -1.761 53.146 54.840 0.113 0.000 0.808 180 L CB 0.625 42.691 42.059 0.011 0.000 1.136 180 L HN 0.483 nan 8.230 nan 0.000 0.466 181 P HA -0.187 nan 4.420 nan 0.000 0.217 181 P C 0.592 177.923 177.300 0.052 0.000 1.148 181 P CA 1.181 64.318 63.100 0.063 0.000 0.828 181 P CB -0.034 31.695 31.700 0.049 0.000 0.783 182 D N -2.044 118.390 120.400 0.057 0.000 2.363 182 D HA 0.050 4.689 4.640 -0.001 0.000 0.226 182 D C 1.464 177.810 176.300 0.075 0.000 1.020 182 D CA 0.826 54.855 54.000 0.048 0.000 0.892 182 D CB -0.815 40.005 40.800 0.033 0.000 0.900 182 D HN 0.272 nan 8.370 nan 0.000 0.531 183 G N -0.054 108.824 108.800 0.131 0.000 2.232 183 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.226 183 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.226 183 G C 0.451 175.526 174.900 0.291 0.000 0.996 183 G CA -0.100 45.129 45.100 0.215 0.000 0.626 183 G HN 0.461 nan 8.290 nan 0.000 0.509 184 R N 0.028 120.615 120.500 0.146 0.000 2.637 184 R HA 0.612 4.951 4.340 -0.001 0.000 0.269 184 R C 0.636 176.898 176.300 -0.064 0.000 1.089 184 R CA -0.414 55.713 56.100 0.046 0.000 1.177 184 R CB 0.515 30.812 30.300 -0.005 0.000 1.091 184 R HN 0.258 nan 8.270 nan 0.000 0.540 185 L N 1.450 122.533 121.223 -0.233 0.000 2.395 185 L HA 0.263 4.602 4.340 -0.001 0.000 0.269 185 L C 0.545 177.243 176.870 -0.287 0.000 1.133 185 L CA -0.590 54.002 54.840 -0.413 0.000 0.812 185 L CB 1.021 42.753 42.059 -0.546 0.000 1.125 185 L HN 0.679 nan 8.230 nan 0.000 0.452 186 A N 4.292 126.928 122.820 -0.307 0.000 2.488 186 A HA 0.377 4.696 4.320 -0.001 0.000 0.249 186 A C -2.183 175.233 177.584 -0.280 0.000 1.083 186 A CA -1.021 50.814 52.037 -0.337 0.000 0.768 186 A CB -0.639 18.079 19.000 -0.471 0.000 1.017 186 A HN 0.424 nan 8.150 nan 0.000 0.496 187 P HA 0.089 nan 4.420 nan 0.000 0.266 187 P C 0.578 177.782 177.300 -0.159 0.000 1.195 187 P CA -0.027 62.970 63.100 -0.172 0.000 0.768 187 P CB 0.448 32.069 31.700 -0.133 0.000 0.838 188 R N 2.270 122.689 120.500 -0.135 0.000 2.152 188 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 188 R C 1.667 177.927 176.300 -0.067 0.000 1.117 188 R CA 1.172 57.209 56.100 -0.105 0.000 0.981 188 R CB -0.519 29.724 30.300 -0.094 0.000 0.870 188 R HN 0.398 nan 8.270 nan 0.000 0.451 189 R N 1.537 121.999 120.500 -0.063 0.000 4.739 189 R HA 0.158 4.498 4.340 -0.001 0.000 0.203 189 R C -0.209 176.068 176.300 -0.038 0.000 2.125 189 R CA 0.425 56.500 56.100 -0.042 0.000 1.743 189 R CB -1.122 29.155 30.300 -0.038 0.000 1.271 189 R HN 0.132 nan 8.270 nan 0.000 0.746 190 L N -1.429 119.774 121.223 -0.033 0.000 2.787 190 L HA 0.561 4.900 4.340 -0.001 0.000 0.260 190 L C 0.205 177.093 176.870 0.031 0.000 0.921 190 L CA -0.352 54.480 54.840 -0.012 0.000 0.984 190 L CB 1.707 43.727 42.059 -0.065 0.000 1.519 190 L HN 0.313 nan 8.230 nan 0.000 0.452 191 G N 2.058 110.905 108.800 0.079 0.000 2.414 191 G HA2 0.446 4.405 3.960 -0.001 0.000 0.236 191 G HA3 0.446 4.405 3.960 -0.001 0.000 0.236 191 G C 0.944 175.967 174.900 0.205 0.000 1.293 191 G CA 0.490 45.660 45.100 0.117 0.000 0.869 191 G HN 2.085 nan 8.290 nan 0.000 0.556 192 G N 0.266 109.182 108.800 0.193 0.000 2.176 192 G HA2 0.005 3.964 3.960 -0.001 0.000 0.253 192 G HA3 0.005 3.964 3.960 -0.001 0.000 0.253 192 G C 1.330 176.354 174.900 0.207 0.000 0.979 192 G CA 1.121 46.366 45.100 0.242 0.000 0.641 192 G HN 1.727 nan 8.290 nan 0.000 0.530 193 A N -0.905 121.956 122.820 0.067 0.000 1.968 193 A HA 0.514 4.833 4.320 -0.001 0.000 0.217 193 A C 1.252 178.702 177.584 -0.224 0.000 1.169 193 A CA 1.842 53.823 52.037 -0.095 0.000 0.638 193 A CB 0.153 19.074 19.000 -0.133 0.000 0.812 193 A HN 1.137 nan 8.150 nan 0.000 0.446 194 V N 1.602 121.377 119.914 -0.232 0.000 2.459 194 V HA 0.285 4.404 4.120 -0.001 0.000 0.295 194 V C -0.648 175.143 176.094 -0.505 0.000 1.029 194 V CA -1.033 61.027 62.300 -0.399 0.000 0.874 194 V CB 1.185 32.784 31.823 -0.372 0.000 0.985 194 V HN 0.433 nan 8.190 nan 0.000 0.438 195 H N 4.854 123.766 119.070 -0.263 0.000 2.848 195 H HA 0.266 4.821 4.556 -0.002 0.000 0.317 195 H C 0.523 175.644 175.328 -0.344 0.000 1.046 195 H CA 0.259 56.186 56.048 -0.202 0.000 1.470 195 H CB 0.611 30.345 29.762 -0.045 0.000 1.483 195 H HN 0.646 nan 8.280 nan 0.000 0.548 196 H N 0.658 119.825 119.070 0.163 0.000 2.755 196 H HA 0.016 4.572 4.556 -0.001 0.000 0.273 196 H C -0.003 175.370 175.328 0.076 0.000 1.055 196 H CA -0.138 55.967 56.048 0.095 0.000 1.191 196 H CB 0.976 30.775 29.762 0.062 0.000 1.536 196 H HN 0.500 nan 8.280 nan 0.000 0.529 197 D N 2.345 122.834 120.400 0.150 0.000 2.316 197 D HA 0.086 4.725 4.640 -0.001 0.000 0.245 197 D C -1.690 174.641 176.300 0.053 0.000 1.171 197 D CA -2.274 51.775 54.000 0.080 0.000 0.856 197 D CB 2.119 42.943 40.800 0.040 0.000 1.090 197 D HN 0.017 nan 8.370 nan 0.000 0.476 198 P HA -0.158 nan 4.420 nan 0.000 0.216 198 P C 1.184 178.494 177.300 0.017 0.000 1.153 198 P CA 1.017 64.142 63.100 0.042 0.000 0.848 198 P CB 0.354 32.078 31.700 0.041 0.000 0.787 199 Q N 0.029 119.833 119.800 0.007 0.000 2.124 199 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 199 Q C 2.327 178.308 176.000 -0.032 0.000 0.977 199 Q CA 1.638 57.437 55.803 -0.007 0.000 0.850 199 Q CB -0.717 28.018 28.738 -0.004 0.000 0.901 199 Q HN -0.081 nan 8.270 nan 0.000 0.429 200 R N -0.271 120.194 120.500 -0.059 0.000 2.096 200 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 200 R C 1.938 178.141 176.300 -0.162 0.000 1.127 200 R CA 1.553 57.565 56.100 -0.147 0.000 0.968 200 R CB -0.428 29.724 30.300 -0.246 0.000 0.861 200 R HN 0.428 nan 8.270 nan 0.000 0.440 201 I N -0.213 120.314 120.570 -0.071 0.000 2.202 201 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 201 I C 2.096 178.207 176.117 -0.009 0.000 1.091 201 I CA 1.238 62.541 61.300 0.006 0.000 1.368 201 I CB -0.229 37.810 38.000 0.066 0.000 1.058 201 I HN 0.153 nan 8.210 nan 0.000 0.410 202 I N 0.654 121.217 120.570 -0.012 0.000 2.163 202 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 202 I C 2.456 178.556 176.117 -0.028 0.000 1.085 202 I CA 1.628 62.920 61.300 -0.014 0.000 1.347 202 I CB -0.406 37.591 38.000 -0.006 0.000 1.044 202 I HN 0.256 nan 8.210 nan 0.000 0.408 203 E N 0.209 120.388 120.200 -0.034 0.000 2.077 203 E HA -0.300 4.050 4.350 -0.001 0.000 0.193 203 E C 2.154 178.724 176.600 -0.049 0.000 0.989 203 E CA 1.173 57.556 56.400 -0.029 0.000 0.800 203 E CB -0.112 29.577 29.700 -0.018 0.000 0.746 203 E HN 0.488 nan 8.360 nan 0.000 0.452 204 Q N 0.570 120.314 119.800 -0.094 0.000 2.079 204 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 204 Q C 2.153 177.990 176.000 -0.272 0.000 0.974 204 Q CA 1.370 57.036 55.803 -0.227 0.000 0.840 204 Q CB -0.124 28.491 28.738 -0.206 0.000 0.898 204 Q HN 0.236 nan 8.270 nan 0.000 0.430 205 A N 0.857 123.594 122.820 -0.137 0.000 1.883 205 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 205 A C 2.028 179.560 177.584 -0.087 0.000 1.186 205 A CA 1.458 53.434 52.037 -0.101 0.000 0.624 205 A CB -0.769 18.201 19.000 -0.050 0.000 0.822 205 A HN 0.483 nan 8.150 nan 0.000 0.444 206 L N -1.238 119.949 121.223 -0.061 0.000 2.240 206 L HA -0.072 4.267 4.340 -0.001 0.000 0.211 206 L C 3.031 179.888 176.870 -0.022 0.000 1.106 206 L CA 0.674 55.494 54.840 -0.034 0.000 0.793 206 L CB -0.452 41.595 42.059 -0.019 0.000 0.927 206 L HN 0.460 nan 8.230 nan 0.000 0.446 207 A N 0.641 123.447 122.820 -0.022 0.000 1.902 207 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 207 A C 2.159 179.765 177.584 0.037 0.000 1.181 207 A CA 1.477 53.539 52.037 0.040 0.000 0.623 207 A CB -0.540 18.541 19.000 0.135 0.000 0.818 207 A HN 0.326 nan 8.150 nan 0.000 0.443 208 I N -0.185 120.348 120.570 -0.062 0.000 2.179 208 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 208 I C 2.964 179.071 176.117 -0.017 0.000 1.088 208 I CA 1.049 62.322 61.300 -0.044 0.000 1.357 208 I CB -0.386 37.536 38.000 -0.129 0.000 1.051 208 I HN 0.330 nan 8.210 nan 0.000 0.409 209 A N 0.697 123.498 122.820 -0.031 0.000 1.986 209 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 209 A C 2.331 179.912 177.584 -0.006 0.000 1.171 209 A CA 1.817 53.842 52.037 -0.020 0.000 0.640 209 A CB -0.565 18.420 19.000 -0.025 0.000 0.811 209 A HN 0.386 nan 8.150 nan 0.000 0.451 210 R N -2.104 118.397 120.500 0.002 0.000 2.312 210 R HA 0.254 4.593 4.340 -0.001 0.000 0.205 210 R C 1.184 177.494 176.300 0.016 0.000 0.904 210 R CA 0.550 56.656 56.100 0.009 0.000 1.052 210 R CB 0.110 30.417 30.300 0.012 0.000 1.014 210 R HN 0.680 nan 8.270 nan 0.000 0.503 211 G N 1.644 110.460 108.800 0.026 0.000 2.176 211 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.252 211 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.252 211 G C -0.317 174.607 174.900 0.041 0.000 1.024 211 G CA 0.159 45.278 45.100 0.032 0.000 0.755 211 G HN 0.366 nan 8.290 nan 0.000 0.507 212 E N -0.190 120.048 120.200 0.063 0.000 2.250 212 E HA 0.654 5.003 4.350 -0.001 0.000 0.269 212 E C 0.786 177.453 176.600 0.111 0.000 1.018 212 E CA -0.319 56.119 56.400 0.064 0.000 0.873 212 E CB 1.280 31.014 29.700 0.056 0.000 1.134 212 E HN 0.590 nan 8.360 nan 0.000 0.403 213 A N 1.852 124.702 122.820 0.049 0.000 2.445 213 A HA 0.412 4.731 4.320 -0.001 0.000 0.242 213 A C -0.545 177.096 177.584 0.094 0.000 1.075 213 A CA 0.093 52.121 52.037 -0.015 0.000 0.777 213 A CB -0.279 18.679 19.000 -0.070 0.000 1.013 213 A HN 0.514 nan 8.150 nan 0.000 0.493 214 F N -0.465 119.469 119.950 -0.027 0.000 2.629 214 F HA 0.767 5.290 4.527 -0.006 0.000 0.316 214 F C -3.121 172.682 175.800 0.005 0.000 1.081 214 F CA -3.310 54.682 58.000 -0.012 0.000 0.954 214 F CB 1.090 40.085 39.000 -0.009 0.000 1.337 214 F HN 0.230 nan 8.300 nan 0.000 0.474 215 P HA 0.170 nan 4.420 nan 0.000 0.276 215 P C -0.850 176.554 177.300 0.173 0.000 1.243 215 P CA -0.009 63.141 63.100 0.082 0.000 0.768 215 P CB 0.744 32.499 31.700 0.092 0.000 0.856 216 D N 2.277 122.716 120.400 0.066 0.000 2.376 216 D HA -0.102 4.537 4.640 -0.001 0.000 0.268 216 D C 1.199 177.659 176.300 0.267 0.000 1.252 216 D CA -0.125 53.991 54.000 0.194 0.000 1.041 216 D CB -0.480 40.381 40.800 0.102 0.000 1.109 216 D HN 0.283 nan 8.370 nan 0.000 0.552 217 Y N -0.231 120.164 120.300 0.159 0.000 2.193 217 Y HA -0.156 4.393 4.550 -0.002 0.000 0.285 217 Y C 1.153 177.106 175.900 0.088 0.000 1.166 217 Y CA 2.089 60.263 58.100 0.124 0.000 1.181 217 Y CB -0.101 38.409 38.460 0.083 0.000 0.976 217 Y HN 0.311 nan 8.280 nan 0.000 0.520 218 D N -1.162 119.279 120.400 0.069 0.000 2.358 218 D HA 0.163 4.802 4.640 -0.001 0.000 0.224 218 D C 1.553 177.841 176.300 -0.020 0.000 1.123 218 D CA 0.850 54.831 54.000 -0.031 0.000 0.833 218 D CB -0.067 40.756 40.800 0.039 0.000 0.946 218 D HN 0.493 nan 8.370 nan 0.000 0.505 219 G N 1.490 110.293 108.800 0.005 0.000 2.155 219 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.257 219 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.257 219 G C 0.122 175.022 174.900 0.001 0.000 0.983 219 G CA -0.109 44.995 45.100 0.007 0.000 0.676 219 G HN 0.333 nan 8.290 nan 0.000 0.528 220 N N 1.620 120.320 118.700 -0.001 0.000 2.509 220 N HA 0.557 5.296 4.740 -0.001 0.000 0.287 220 N C -2.347 173.122 175.510 -0.068 0.000 1.121 220 N CA -1.353 51.683 53.050 -0.024 0.000 0.977 220 N CB 1.635 40.114 38.487 -0.014 0.000 1.167 220 N HN 0.077 nan 8.380 nan 0.000 0.476 221 P HA 0.129 nan 4.420 nan 0.000 0.276 221 P C -1.217 175.935 177.300 -0.247 0.000 1.230 221 P CA -0.250 62.752 63.100 -0.163 0.000 0.776 221 P CB 0.897 32.532 31.700 -0.108 0.000 0.888 222 L N 3.083 124.017 121.223 -0.482 0.000 2.408 222 L HA 0.564 4.903 4.340 -0.001 0.000 0.268 222 L C -0.411 176.066 176.870 -0.654 0.000 0.986 222 L CA -0.808 53.697 54.840 -0.559 0.000 0.820 222 L CB 2.136 43.785 42.059 -0.684 0.000 1.303 222 L HN 0.282 nan 8.230 nan 0.000 0.411 223 R N 4.921 125.233 120.500 -0.314 0.000 2.437 223 R HA 0.822 5.161 4.340 -0.001 0.000 0.310 223 R C -1.855 174.414 176.300 -0.051 0.000 0.955 223 R CA -0.533 55.483 56.100 -0.139 0.000 0.851 223 R CB 1.000 31.252 30.300 -0.080 0.000 1.161 223 R HN 0.757 nan 8.270 nan 0.000 0.446 224 L N 2.252 123.518 121.223 0.072 0.000 2.393 224 L HA 0.552 4.891 4.340 -0.001 0.000 0.260 224 L C -0.543 176.361 176.870 0.056 0.000 1.002 224 L CA -0.921 53.957 54.840 0.064 0.000 0.818 224 L CB 2.760 44.878 42.059 0.099 0.000 1.369 224 L HN 0.762 nan 8.230 nan 0.000 0.412 225 T N -0.814 113.752 114.554 0.021 0.000 2.876 225 T HA 0.918 5.268 4.350 -0.001 0.000 0.289 225 T C -0.745 173.970 174.700 0.026 0.000 1.014 225 T CA -0.693 61.416 62.100 0.015 0.000 0.986 225 T CB 2.310 71.174 68.868 -0.007 0.000 1.021 225 T HN 0.821 nan 8.240 nan 0.000 0.458 226 A N 1.683 124.528 122.820 0.042 0.000 2.572 226 A HA 0.680 4.999 4.320 -0.001 0.000 0.295 226 A C 0.102 177.723 177.584 0.062 0.000 1.072 226 A CA -0.800 51.286 52.037 0.082 0.000 0.691 226 A CB 1.323 20.371 19.000 0.081 0.000 1.291 226 A HN 0.743 nan 8.150 nan 0.000 0.404 227 D N 0.269 120.725 120.400 0.093 0.000 2.249 227 D HA 0.117 4.756 4.640 -0.001 0.000 0.205 227 D C 0.486 176.765 176.300 -0.036 0.000 0.962 227 D CA 1.604 55.625 54.000 0.034 0.000 0.860 227 D CB 0.510 41.337 40.800 0.045 0.000 0.955 227 D HN 0.350 nan 8.370 nan 0.000 0.505 228 S N -0.319 115.349 115.700 -0.054 0.000 2.541 228 S HA 0.529 4.998 4.470 -0.001 0.000 0.280 228 S C -1.806 172.705 174.600 -0.150 0.000 1.112 228 S CA -0.779 57.346 58.200 -0.125 0.000 0.925 228 S CB 1.268 64.354 63.200 -0.190 0.000 1.067 228 S HN -0.011 nan 8.310 nan 0.000 0.479 229 L N 4.796 125.916 121.223 -0.172 0.000 2.319 229 L HA 0.624 4.963 4.340 -0.001 0.000 0.281 229 L C -0.473 176.240 176.870 -0.262 0.000 1.005 229 L CA -0.400 54.322 54.840 -0.196 0.000 0.828 229 L CB 0.848 42.835 42.059 -0.120 0.000 1.227 229 L HN 0.853 nan 8.230 nan 0.000 0.415 230 C N 5.589 124.628 119.300 -0.435 0.000 2.435 230 C HA 0.772 5.231 4.460 -0.001 0.000 0.375 230 C C -0.132 174.727 174.990 -0.218 0.000 1.281 230 C CA -0.331 58.415 59.018 -0.453 0.000 1.963 230 C CB 0.047 27.266 27.740 -0.869 0.000 2.490 230 C HN 0.642 nan 8.230 nan 0.000 0.557 231 V N 6.362 126.172 119.914 -0.174 0.000 2.588 231 V HA 0.354 4.473 4.120 -0.001 0.000 0.304 231 V C -0.625 175.421 176.094 -0.079 0.000 1.042 231 V CA -0.515 61.757 62.300 -0.047 0.000 0.877 231 V CB 1.622 33.433 31.823 -0.021 0.000 0.996 231 V HN 0.902 nan 8.190 nan 0.000 0.425 232 H N 2.512 121.623 119.070 0.068 0.000 2.562 232 H HA 0.433 4.988 4.556 -0.001 0.000 0.314 232 H C 1.168 176.547 175.328 0.084 0.000 1.079 232 H CA 0.589 56.690 56.048 0.089 0.000 1.349 232 H CB 1.782 31.605 29.762 0.103 0.000 1.432 232 H HN 0.807 nan 8.280 nan 0.000 0.479 233 G N 2.502 111.411 108.800 0.182 0.000 2.572 233 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 233 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 233 G C 1.089 176.083 174.900 0.156 0.000 1.133 233 G CA 0.140 45.330 45.100 0.150 0.000 0.791 233 G HN 0.597 nan 8.290 nan 0.000 0.538 234 D N 0.668 121.187 120.400 0.199 0.000 2.106 234 D HA -0.129 4.510 4.640 -0.001 0.000 0.191 234 D C 1.055 177.419 176.300 0.107 0.000 0.997 234 D CA 0.655 54.739 54.000 0.140 0.000 0.834 234 D CB -0.246 40.647 40.800 0.155 0.000 0.956 234 D HN 0.304 nan 8.370 nan 0.000 0.448 235 N N 1.269 120.050 118.700 0.135 0.000 2.416 235 N HA -0.006 4.733 4.740 -0.001 0.000 0.265 235 N C -1.914 173.666 175.510 0.118 0.000 1.195 235 N CA -1.289 51.833 53.050 0.120 0.000 0.943 235 N CB 1.825 40.376 38.487 0.107 0.000 1.115 235 N HN -0.132 nan 8.380 nan 0.000 0.481 236 P HA -0.064 nan 4.420 nan 0.000 0.221 236 P C 0.654 178.001 177.300 0.078 0.000 1.150 236 P CA 1.054 64.199 63.100 0.075 0.000 0.800 236 P CB 0.406 32.137 31.700 0.052 0.000 0.787 237 Q N -0.938 118.925 119.800 0.106 0.000 2.083 237 Q HA -0.048 4.291 4.340 -0.001 0.000 0.198 237 Q C 2.408 178.463 176.000 0.092 0.000 0.969 237 Q CA 1.470 57.332 55.803 0.099 0.000 0.838 237 Q CB -1.173 27.643 28.738 0.130 0.000 0.900 237 Q HN 0.097 nan 8.270 nan 0.000 0.436 238 S N -0.325 115.438 115.700 0.104 0.000 2.442 238 S HA -0.080 4.389 4.470 -0.001 0.000 0.236 238 S C 1.572 176.233 174.600 0.102 0.000 1.007 238 S CA 0.514 58.775 58.200 0.103 0.000 0.965 238 S CB -0.100 63.175 63.200 0.125 0.000 0.773 238 S HN 0.252 nan 8.310 nan 0.000 0.504 239 L N 1.485 122.772 121.223 0.106 0.000 2.034 239 L HA 0.264 4.603 4.340 -0.001 0.000 0.203 239 L C 2.362 179.304 176.870 0.119 0.000 1.074 239 L CA 1.857 56.772 54.840 0.123 0.000 0.748 239 L CB -0.931 41.187 42.059 0.099 0.000 0.905 239 L HN 0.275 nan 8.230 nan 0.000 0.439 240 A N -1.864 120.994 122.820 0.064 0.000 2.239 240 A HA 0.004 4.323 4.320 -0.001 0.000 0.209 240 A C 1.772 179.393 177.584 0.061 0.000 1.171 240 A CA 1.122 53.183 52.037 0.040 0.000 0.768 240 A CB -0.454 18.553 19.000 0.012 0.000 0.790 240 A HN 0.274 nan 8.150 nan 0.000 0.478 241 V N -0.756 119.202 119.914 0.073 0.000 3.276 241 V HA 0.152 4.271 4.120 -0.001 0.000 0.319 241 V C 1.312 177.443 176.094 0.060 0.000 1.427 241 V CA 0.167 62.502 62.300 0.060 0.000 1.102 241 V CB 0.306 32.160 31.823 0.051 0.000 1.020 241 V HN 0.431 nan 8.190 nan 0.000 0.456 242 L N 1.324 122.599 121.223 0.086 0.000 2.291 242 L HA 0.095 4.435 4.340 -0.001 0.000 0.214 242 L C 2.073 178.954 176.870 0.018 0.000 1.120 242 L CA 1.459 56.331 54.840 0.054 0.000 0.799 242 L CB -0.530 41.568 42.059 0.065 0.000 0.925 242 L HN 0.236 nan 8.230 nan 0.000 0.446 243 R N 0.437 120.958 120.500 0.035 0.000 4.739 243 R HA 0.061 4.400 4.340 -0.001 0.000 0.203 243 R C 1.493 177.797 176.300 0.006 0.000 2.125 243 R CA 0.592 56.698 56.100 0.011 0.000 1.743 243 R CB -2.030 28.285 30.300 0.027 0.000 1.271 243 R HN 0.657 nan 8.270 nan 0.000 0.746 244 R N -0.816 119.684 120.500 0.001 0.000 2.362 244 R HA 0.132 4.471 4.340 -0.001 0.000 0.227 244 R C 1.701 177.991 176.300 -0.016 0.000 0.905 244 R CA -0.025 56.072 56.100 -0.005 0.000 1.067 244 R CB -0.175 30.123 30.300 -0.003 0.000 1.078 244 R HN 0.280 nan 8.270 nan 0.000 0.516 245 L N 1.761 122.970 121.223 -0.024 0.000 2.079 245 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 245 L C 2.826 179.682 176.870 -0.023 0.000 1.081 245 L CA 2.550 57.372 54.840 -0.031 0.000 0.752 245 L CB -0.595 41.438 42.059 -0.043 0.000 0.896 245 L HN 0.335 nan 8.230 nan 0.000 0.433 246 R N 0.305 120.794 120.500 -0.017 0.000 2.115 246 R HA 0.301 4.640 4.340 -0.001 0.000 0.230 246 R C 1.468 177.763 176.300 -0.010 0.000 1.111 246 R CA 0.917 57.010 56.100 -0.012 0.000 0.976 246 R CB -1.964 nan 30.300 nan 0.000 0.870 246 R HN 0.589 nan 8.270 nan 0.000 0.445 247 A N 0.466 123.280 122.820 -0.010 0.000 2.473 247 A HA 0.614 4.933 4.320 -0.001 0.000 0.282 247 A C 0.552 178.129 177.584 -0.013 0.000 1.163 247 A CA 0.458 52.490 52.037 -0.009 0.000 0.827 247 A CB -0.932 18.062 19.000 -0.009 0.000 1.098 247 A HN 1.882 nan 8.150 nan 0.000 0.515 248 A N 0.000 122.814 122.820 -0.011 0.000 2.254 248 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 248 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 248 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486