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 2o6e_1_A DATA FIRST_RESID 28 DATA SEQUENCE FDEFPIGEDR DVGPLHVGGV YFQPVEMHPA PGAQPSKEEA DCHIEADIHA DATA SEQUENCE NEAGKDLGYG VGDFVPYLRV VAFLQKHGSE KVQKVMFAPM NAGDGPHYGA DATA SEQUENCE NVKFEEGLGT YKVRFEIAAP SHDEYSLHID EQTGVSGRFW SEPLVAEWDD DATA SEQUENCE FEWKGPQW 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.589 175.800 -0.351 0.000 0.967 28 F CA 0.000 57.820 58.000 -0.300 0.000 1.383 28 F CB 0.000 38.749 39.000 -0.419 0.000 1.145 29 D N 1.767 122.065 120.400 -0.170 0.000 2.348 29 D HA 0.347 4.986 4.640 -0.001 0.000 0.253 29 D C -0.640 175.401 176.300 -0.431 0.000 1.161 29 D CA 0.223 54.026 54.000 -0.330 0.000 0.876 29 D CB 1.180 41.846 40.800 -0.223 0.000 1.160 29 D HN 0.578 nan 8.370 nan 0.000 0.459 30 E N 1.290 121.174 120.200 -0.527 0.000 2.212 30 E HA 0.453 4.802 4.350 -0.001 0.000 0.268 30 E C -0.739 175.570 176.600 -0.485 0.000 0.902 30 E CA -0.771 55.461 56.400 -0.280 0.000 0.779 30 E CB 1.564 31.191 29.700 -0.122 0.000 1.172 30 E HN 0.222 nan 8.360 nan 0.000 0.409 31 F N 2.544 122.492 119.950 -0.003 0.000 2.480 31 F HA 0.388 4.914 4.527 -0.001 0.000 0.329 31 F C -2.010 173.842 175.800 0.088 0.000 1.091 31 F CA -2.308 55.651 58.000 -0.068 0.000 0.972 31 F CB 1.375 40.144 39.000 -0.386 0.000 1.150 31 F HN 0.220 nan 8.300 nan 0.000 0.467 32 P HA 0.294 nan 4.420 nan 0.000 0.281 32 P C 0.405 177.926 177.300 0.368 0.000 1.249 32 P CA -0.115 63.137 63.100 0.254 0.000 0.810 32 P CB 1.801 33.601 31.700 0.167 0.000 1.008 33 I N 0.235 120.830 120.570 0.043 0.000 2.585 33 I HA 0.172 4.341 4.170 -0.001 0.000 0.254 33 I C 1.402 177.334 176.117 -0.308 0.000 1.129 33 I CA 1.282 62.461 61.300 -0.201 0.000 1.455 33 I CB -0.089 37.419 38.000 -0.821 0.000 1.111 33 I HN 0.585 nan 8.210 nan 0.000 0.433 34 G N -0.269 108.215 108.800 -0.526 0.000 2.341 34 G HA2 0.112 4.071 3.960 -0.001 0.000 0.299 34 G HA3 0.112 4.071 3.960 -0.001 0.000 0.299 34 G C -1.429 173.502 174.900 0.051 0.000 1.274 34 G CA -0.681 44.293 45.100 -0.210 0.000 0.853 34 G HN -0.017 nan 8.290 nan 0.000 0.493 35 E N 0.238 120.648 120.200 0.350 0.000 2.413 35 E HA 0.204 4.554 4.350 -0.001 0.000 0.263 35 E C -0.413 176.444 176.600 0.428 0.000 1.015 35 E CA -0.269 56.323 56.400 0.320 0.000 0.916 35 E CB 0.410 30.258 29.700 0.247 0.000 0.947 35 E HN 0.276 nan 8.360 nan 0.000 0.440 36 D N 2.730 123.277 120.400 0.245 0.000 2.400 36 D HA 0.062 4.702 4.640 -0.001 0.000 0.238 36 D C -0.172 176.157 176.300 0.048 0.000 1.157 36 D CA 0.481 54.563 54.000 0.137 0.000 0.889 36 D CB 0.560 41.370 40.800 0.017 0.000 1.199 36 D HN 0.186 nan 8.370 nan 0.000 0.436 37 R N 1.451 121.896 120.500 -0.092 0.000 2.711 37 R HA 0.443 4.782 4.340 -0.001 0.000 0.284 37 R C -0.654 175.531 176.300 -0.193 0.000 0.968 37 R CA -0.646 55.366 56.100 -0.147 0.000 0.924 37 R CB 1.316 31.469 30.300 -0.244 0.000 1.162 37 R HN 0.378 nan 8.270 nan 0.000 0.465 38 D N 1.450 121.797 120.400 -0.088 0.000 2.425 38 D HA 0.281 4.920 4.640 -0.001 0.000 0.240 38 D C -1.080 175.170 176.300 -0.084 0.000 1.080 38 D CA -0.222 53.761 54.000 -0.029 0.000 0.836 38 D CB 2.488 43.334 40.800 0.076 0.000 1.125 38 D HN 0.042 nan 8.370 nan 0.000 0.525 39 V N 2.803 122.641 119.914 -0.126 0.000 2.569 39 V HA 0.607 4.726 4.120 -0.001 0.000 0.301 39 V C 0.639 176.604 176.094 -0.215 0.000 1.044 39 V CA 0.622 62.819 62.300 -0.170 0.000 0.874 39 V CB 0.992 32.686 31.823 -0.214 0.000 1.002 39 V HN 0.836 nan 8.190 nan 0.000 0.424 40 G N 8.219 116.915 108.800 -0.174 0.000 2.611 40 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.301 40 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.301 40 G C -1.491 173.331 174.900 -0.130 0.000 1.233 40 G CA 0.389 45.384 45.100 -0.175 0.000 0.993 40 G HN 0.828 nan 8.290 nan 0.000 0.553 41 P HA 0.332 nan 4.420 nan 0.000 0.258 41 P C 0.112 177.374 177.300 -0.063 0.000 1.416 41 P CA 0.301 63.377 63.100 -0.040 0.000 0.927 41 P CB -0.153 31.587 31.700 0.067 0.000 1.444 42 L N -0.036 121.104 121.223 -0.139 0.000 2.346 42 L HA 0.482 4.822 4.340 -0.001 0.000 0.274 42 L C -0.111 176.747 176.870 -0.020 0.000 1.007 42 L CA -1.126 53.653 54.840 -0.102 0.000 0.818 42 L CB 1.773 43.700 42.059 -0.221 0.000 1.284 42 L HN -0.070 nan 8.230 nan 0.000 0.424 43 H N 1.609 120.639 119.070 -0.068 0.000 2.504 43 H HA 0.608 5.163 4.556 -0.001 0.000 0.322 43 H C -1.385 173.882 175.328 -0.103 0.000 1.055 43 H CA -0.402 55.613 56.048 -0.055 0.000 1.231 43 H CB 1.356 31.117 29.762 -0.002 0.000 1.417 43 H HN 0.236 nan 8.280 nan 0.000 0.472 44 V N 5.061 124.772 119.914 -0.337 0.000 2.487 44 V HA 0.585 4.705 4.120 -0.001 0.000 0.298 44 V C 0.617 176.705 176.094 -0.010 0.000 1.028 44 V CA -0.377 61.871 62.300 -0.087 0.000 0.860 44 V CB 1.635 33.490 31.823 0.054 0.000 0.991 44 V HN 0.977 nan 8.190 nan 0.000 0.427 45 G N 2.231 111.100 108.800 0.116 0.000 2.432 45 G HA2 0.717 4.677 3.960 -0.001 0.000 0.331 45 G HA3 0.717 4.677 3.960 -0.001 0.000 0.331 45 G C -0.376 174.698 174.900 0.290 0.000 1.170 45 G CA -0.602 44.606 45.100 0.180 0.000 0.943 45 G HN 1.057 nan 8.290 nan 0.000 0.483 46 G N -0.641 108.224 108.800 0.109 0.000 2.609 46 G HA2 0.729 4.689 3.960 -0.001 0.000 0.308 46 G HA3 0.729 4.689 3.960 -0.001 0.000 0.308 46 G C -0.642 174.251 174.900 -0.012 0.000 1.369 46 G CA -0.198 44.932 45.100 0.050 0.000 0.958 46 G HN 1.496 nan 8.290 nan 0.000 0.499 47 V N 0.259 120.257 119.914 0.140 0.000 3.141 47 V HA 0.954 5.074 4.120 -0.001 0.000 0.312 47 V C -1.098 175.155 176.094 0.265 0.000 1.157 47 V CA -1.481 60.946 62.300 0.212 0.000 1.041 47 V CB 1.480 33.450 31.823 0.245 0.000 1.071 47 V HN 1.257 nan 8.190 nan 0.000 0.441 48 Y N 1.226 121.647 120.300 0.202 0.000 2.571 48 Y HA 0.943 5.493 4.550 -0.001 0.000 0.341 48 Y C -1.225 174.904 175.900 0.382 0.000 1.076 48 Y CA -1.832 56.328 58.100 0.099 0.000 1.029 48 Y CB 1.776 40.346 38.460 0.184 0.000 1.308 48 Y HN 1.039 nan 8.280 nan 0.000 0.461 49 F N -0.284 119.729 119.950 0.106 0.000 3.169 49 F HA 0.445 4.972 4.527 -0.001 0.000 0.325 49 F C -0.880 174.448 175.800 -0.787 0.000 1.175 49 F CA -1.554 56.304 58.000 -0.238 0.000 0.887 49 F CB 0.658 39.615 39.000 -0.070 0.000 1.457 49 F HN 0.740 nan 8.300 nan 0.000 0.496 50 Q N 1.289 120.371 119.800 -1.197 0.000 2.414 50 Q HA 0.267 4.606 4.340 -0.001 0.000 0.288 50 Q C -2.751 173.012 176.000 -0.395 0.000 1.086 50 Q CA -1.134 53.892 55.803 -1.296 0.000 0.943 50 Q CB 0.173 28.203 28.738 -1.180 0.000 1.282 50 Q HN 0.347 nan 8.270 nan 0.000 0.438 51 P HA -0.016 nan 4.420 nan 0.000 0.268 51 P C -0.570 176.641 177.300 -0.147 0.000 1.208 51 P CA -0.047 62.999 63.100 -0.091 0.000 0.777 51 P CB 0.732 32.438 31.700 0.009 0.000 0.875 52 V N -0.979 118.806 119.914 -0.216 0.000 3.113 52 V HA 0.597 4.716 4.120 -0.001 0.000 0.316 52 V C -0.484 175.499 176.094 -0.185 0.000 1.125 52 V CA -1.003 61.142 62.300 -0.257 0.000 1.026 52 V CB 2.018 33.572 31.823 -0.449 0.000 1.080 52 V HN 0.471 nan 8.190 nan 0.000 0.444 53 E N 1.651 121.758 120.200 -0.154 0.000 2.151 53 E HA 0.615 4.965 4.350 -0.001 0.000 0.275 53 E C -1.144 175.398 176.600 -0.098 0.000 0.936 53 E CA -0.733 55.609 56.400 -0.097 0.000 0.777 53 E CB 1.615 31.275 29.700 -0.066 0.000 1.108 53 E HN 0.783 nan 8.360 nan 0.000 0.401 54 M N 2.812 122.370 119.600 -0.070 0.000 2.528 54 M HA 0.299 4.779 4.480 -0.001 0.000 0.321 54 M C -0.975 175.332 176.300 0.012 0.000 1.153 54 M CA -0.841 54.429 55.300 -0.051 0.000 0.951 54 M CB 1.998 34.552 32.600 -0.076 0.000 1.705 54 M HN 0.511 nan 8.290 nan 0.000 0.451 55 H N 1.970 120.997 119.070 -0.072 0.000 2.658 55 H HA 0.565 5.121 4.556 -0.001 0.000 0.337 55 H C -2.469 172.826 175.328 -0.055 0.000 1.009 55 H CA -1.531 54.483 56.048 -0.057 0.000 1.231 55 H CB 1.079 30.810 29.762 -0.052 0.000 1.508 55 H HN 0.422 nan 8.280 nan 0.000 0.517 56 P HA 0.290 nan 4.420 nan 0.000 0.272 56 P C -0.962 176.223 177.300 -0.191 0.000 1.240 56 P CA -0.676 62.135 63.100 -0.481 0.000 0.791 56 P CB 0.643 32.125 31.700 -0.363 0.000 0.978 57 A N 2.606 125.354 122.820 -0.119 0.000 2.438 57 A HA 0.352 4.672 4.320 -0.001 0.000 0.280 57 A C -1.855 175.685 177.584 -0.073 0.000 1.160 57 A CA -0.980 51.014 52.037 -0.071 0.000 0.821 57 A CB -1.013 17.961 19.000 -0.043 0.000 1.101 57 A HN 0.405 nan 8.150 nan 0.000 0.515 58 P HA 0.294 nan 4.420 nan 0.000 0.276 58 P C 1.104 178.375 177.300 -0.049 0.000 1.235 58 P CA 1.082 64.145 63.100 -0.062 0.000 0.772 58 P CB 0.810 32.473 31.700 -0.061 0.000 0.871 59 G N 3.827 112.601 108.800 -0.042 0.000 2.684 59 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.342 59 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.342 59 G C 0.642 175.523 174.900 -0.033 0.000 1.316 59 G CA 0.583 45.663 45.100 -0.033 0.000 0.994 59 G HN 0.801 nan 8.290 nan 0.000 0.541 60 A N -0.112 122.689 122.820 -0.032 0.000 2.708 60 A HA 0.557 4.877 4.320 -0.001 0.000 0.293 60 A C 0.814 178.376 177.584 -0.038 0.000 1.303 60 A CA 0.444 52.463 52.037 -0.030 0.000 0.949 60 A CB -0.051 18.933 19.000 -0.026 0.000 1.121 60 A HN 0.552 nan 8.150 nan 0.000 0.542 61 Q N 1.858 121.632 119.800 -0.043 0.000 2.314 61 Q HA 0.269 4.608 4.340 -0.001 0.000 0.258 61 Q C -2.125 173.848 176.000 -0.045 0.000 0.954 61 Q CA -1.851 53.920 55.803 -0.054 0.000 0.890 61 Q CB 0.734 29.435 28.738 -0.062 0.000 1.210 61 Q HN 0.344 nan 8.270 nan 0.000 0.410 62 P HA -0.087 nan 4.420 nan 0.000 0.267 62 P C -0.318 176.966 177.300 -0.026 0.000 1.200 62 P CA 0.074 63.154 63.100 -0.033 0.000 0.772 62 P CB 0.598 32.275 31.700 -0.039 0.000 0.855 63 S N 1.446 117.137 115.700 -0.014 0.000 2.606 63 S HA 0.042 4.512 4.470 -0.001 0.000 0.257 63 S C 1.398 175.993 174.600 -0.007 0.000 1.327 63 S CA -0.268 57.925 58.200 -0.011 0.000 0.984 63 S CB 0.575 63.774 63.200 -0.002 0.000 0.941 63 S HN 0.521 nan 8.310 nan 0.000 0.576 64 K N 0.467 120.860 120.400 -0.012 0.000 2.074 64 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 64 K C 1.802 178.419 176.600 0.029 0.000 1.048 64 K CA 1.983 58.266 56.287 -0.007 0.000 0.926 64 K CB -0.301 32.188 32.500 -0.019 0.000 0.713 64 K HN 0.697 nan 8.250 nan 0.000 0.444 65 E N 0.214 120.433 120.200 0.031 0.000 2.107 65 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 65 E C 1.763 178.399 176.600 0.061 0.000 0.982 65 E CA 1.254 57.685 56.400 0.052 0.000 0.809 65 E CB 0.017 29.741 29.700 0.040 0.000 0.756 65 E HN 0.358 nan 8.360 nan 0.000 0.459 66 E N 0.718 120.943 120.200 0.043 0.000 2.158 66 E HA 0.053 4.402 4.350 -0.001 0.000 0.191 66 E C 0.313 176.942 176.600 0.049 0.000 0.982 66 E CA 0.618 57.042 56.400 0.042 0.000 0.823 66 E CB -0.047 29.666 29.700 0.021 0.000 0.766 66 E HN 0.205 nan 8.360 nan 0.000 0.468 67 A N 0.575 123.420 122.820 0.041 0.000 2.406 67 A HA 0.052 4.371 4.320 -0.001 0.000 0.243 67 A C 0.644 178.294 177.584 0.110 0.000 1.082 67 A CA 0.276 52.333 52.037 0.035 0.000 0.786 67 A CB 0.233 19.235 19.000 0.003 0.000 1.029 67 A HN 0.256 nan 8.150 nan 0.000 0.495 68 D N -1.025 119.429 120.400 0.090 0.000 2.262 68 D HA 0.106 4.745 4.640 -0.001 0.000 0.212 68 D C 0.724 177.247 176.300 0.371 0.000 0.964 68 D CA 1.837 55.985 54.000 0.246 0.000 0.875 68 D CB 0.102 40.955 40.800 0.087 0.000 0.996 68 D HN 0.806 nan 8.370 nan 0.000 0.497 69 C N -1.712 117.675 119.300 0.145 0.000 3.284 69 C HA 0.639 5.099 4.460 -0.001 0.000 0.348 69 C C -0.869 174.099 174.990 -0.037 0.000 1.448 69 C CA -1.008 58.124 59.018 0.190 0.000 1.223 69 C CB 1.490 29.486 27.740 0.427 0.000 1.588 69 C HN 0.235 nan 8.230 nan 0.000 0.451 70 H N -0.026 118.867 119.070 -0.295 0.000 2.505 70 H HA 0.835 5.390 4.556 -0.001 0.000 0.338 70 H C -0.952 174.054 175.328 -0.536 0.000 1.057 70 H CA -0.513 55.247 56.048 -0.481 0.000 1.202 70 H CB 0.891 30.253 29.762 -0.666 0.000 1.466 70 H HN 0.737 nan 8.280 nan 0.000 0.499 71 I N 4.257 124.333 120.570 -0.824 0.000 2.493 71 I HA 0.323 4.492 4.170 -0.001 0.000 0.298 71 I C -0.387 175.262 176.117 -0.779 0.000 0.998 71 I CA -0.614 60.355 61.300 -0.552 0.000 1.137 71 I CB 1.896 39.749 38.000 -0.245 0.000 1.310 71 I HN 0.592 nan 8.210 nan 0.000 0.445 72 E N 3.765 123.770 120.200 -0.325 0.000 2.317 72 E HA 0.702 5.051 4.350 -0.001 0.000 0.270 72 E C -1.241 175.459 176.600 0.166 0.000 0.885 72 E CA -0.969 55.337 56.400 -0.155 0.000 0.760 72 E CB 2.601 32.249 29.700 -0.087 0.000 1.227 72 E HN 0.639 nan 8.360 nan 0.000 0.434 73 A N 2.187 125.159 122.820 0.253 0.000 2.287 73 A HA 0.355 4.675 4.320 -0.001 0.000 0.317 73 A C -1.082 176.746 177.584 0.406 0.000 1.220 73 A CA -0.627 51.623 52.037 0.355 0.000 0.835 73 A CB 0.801 19.877 19.000 0.126 0.000 1.180 73 A HN 0.531 nan 8.150 nan 0.000 0.500 74 D N 2.699 123.306 120.400 0.345 0.000 2.359 74 D HA 0.504 5.144 4.640 -0.001 0.000 0.230 74 D C -0.625 175.808 176.300 0.221 0.000 1.118 74 D CA 0.153 54.340 54.000 0.311 0.000 0.844 74 D CB 0.336 41.276 40.800 0.233 0.000 1.059 74 D HN 0.401 nan 8.370 nan 0.000 0.493 75 I N 5.462 126.226 120.570 0.324 0.000 2.418 75 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 75 I C -0.121 176.081 176.117 0.142 0.000 1.008 75 I CA -0.840 60.548 61.300 0.146 0.000 1.104 75 I CB 1.398 39.506 38.000 0.179 0.000 1.264 75 I HN 0.432 nan 8.210 nan 0.000 0.438 76 H N 4.024 123.198 119.070 0.175 0.000 2.946 76 H HA 0.725 5.280 4.556 -0.001 0.000 0.365 76 H C -0.850 174.506 175.328 0.047 0.000 1.197 76 H CA -1.251 54.861 56.048 0.106 0.000 1.131 76 H CB 1.605 31.465 29.762 0.164 0.000 1.849 76 H HN 0.578 nan 8.280 nan 0.000 0.555 77 A N 1.966 124.884 122.820 0.164 0.000 2.425 77 A HA 0.192 4.512 4.320 -0.001 0.000 0.249 77 A C 0.395 178.075 177.584 0.159 0.000 1.084 77 A CA -0.317 51.777 52.037 0.095 0.000 0.781 77 A CB -0.272 18.785 19.000 0.095 0.000 1.019 77 A HN 0.822 nan 8.150 nan 0.000 0.490 78 N N 0.956 119.729 118.700 0.122 0.000 2.681 78 N HA 0.212 4.952 4.740 -0.001 0.000 0.311 78 N C 0.532 176.095 175.510 0.089 0.000 1.303 78 N CA -0.463 52.652 53.050 0.108 0.000 0.926 78 N CB 0.126 38.675 38.487 0.102 0.000 1.136 78 N HN 0.469 nan 8.380 nan 0.000 0.592 79 E N -0.612 119.628 120.200 0.067 0.000 2.110 79 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 79 E C 1.678 178.315 176.600 0.061 0.000 0.988 79 E CA 1.485 57.919 56.400 0.058 0.000 0.804 79 E CB -0.642 29.082 29.700 0.041 0.000 0.745 79 E HN 0.686 nan 8.360 nan 0.000 0.458 80 A N 0.726 123.581 122.820 0.058 0.000 2.015 80 A HA -0.044 4.276 4.320 -0.001 0.000 0.219 80 A C 2.405 180.041 177.584 0.087 0.000 1.163 80 A CA 1.559 53.631 52.037 0.057 0.000 0.646 80 A CB -0.762 18.262 19.000 0.040 0.000 0.806 80 A HN 0.316 nan 8.150 nan 0.000 0.448 81 G N -0.555 108.315 108.800 0.116 0.000 2.509 81 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 81 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 81 G C 1.508 176.535 174.900 0.212 0.000 1.124 81 G CA 0.986 46.207 45.100 0.203 0.000 0.776 81 G HN 0.566 nan 8.290 nan 0.000 0.547 82 K N 0.534 121.012 120.400 0.132 0.000 2.147 82 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 82 K C 1.590 178.218 176.600 0.046 0.000 1.049 82 K CA 1.297 57.639 56.287 0.093 0.000 0.936 82 K CB -0.018 32.521 32.500 0.065 0.000 0.722 82 K HN 0.215 nan 8.250 nan 0.000 0.446 83 D N 0.515 120.939 120.400 0.041 0.000 2.350 83 D HA -0.124 4.515 4.640 -0.001 0.000 0.216 83 D C 1.516 177.795 176.300 -0.035 0.000 0.968 83 D CA 0.741 54.744 54.000 0.006 0.000 0.894 83 D CB 0.228 41.038 40.800 0.016 0.000 0.909 83 D HN 0.282 nan 8.370 nan 0.000 0.520 84 L N -0.517 120.686 121.223 -0.034 0.000 2.567 84 L HA 0.134 4.473 4.340 -0.001 0.000 0.225 84 L C 1.482 178.172 176.870 -0.300 0.000 1.119 84 L CA 0.401 55.140 54.840 -0.169 0.000 0.871 84 L CB 0.334 42.339 42.059 -0.092 0.000 1.036 84 L HN 0.138 nan 8.230 nan 0.000 0.459 85 G N -1.522 107.160 108.800 -0.197 0.000 2.179 85 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.220 85 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.220 85 G C -0.037 174.728 174.900 -0.226 0.000 0.990 85 G CA -0.448 44.517 45.100 -0.225 0.000 0.646 85 G HN 0.169 nan 8.290 nan 0.000 0.517 86 Y N 0.946 121.276 120.300 0.051 0.000 2.326 86 Y HA 0.499 5.049 4.550 -0.001 0.000 0.333 86 Y C 1.435 177.373 175.900 0.064 0.000 1.240 86 Y CA 0.234 58.381 58.100 0.078 0.000 1.365 86 Y CB 0.737 39.257 38.460 0.100 0.000 1.289 86 Y HN 0.258 nan 8.280 nan 0.000 0.548 87 G N 1.115 110.066 108.800 0.251 0.000 2.370 87 G HA2 0.383 4.342 3.960 -0.001 0.000 0.272 87 G HA3 0.383 4.342 3.960 -0.001 0.000 0.272 87 G C -0.726 174.268 174.900 0.157 0.000 1.208 87 G CA -0.571 44.621 45.100 0.152 0.000 0.856 87 G HN 0.495 nan 8.290 nan 0.000 0.500 88 V N 2.472 122.453 119.914 0.112 0.000 2.673 88 V HA 0.401 4.520 4.120 -0.001 0.000 0.303 88 V C 1.680 177.812 176.094 0.064 0.000 1.046 88 V CA 1.725 64.084 62.300 0.098 0.000 1.126 88 V CB 0.713 32.578 31.823 0.070 0.000 0.934 88 V HN 1.683 nan 8.190 nan 0.000 0.487 89 G N 3.447 112.288 108.800 0.068 0.000 2.199 89 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.254 89 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.254 89 G C -0.064 174.768 174.900 -0.113 0.000 0.982 89 G CA 0.118 45.178 45.100 -0.067 0.000 0.632 89 G HN 0.678 nan 8.290 nan 0.000 0.529 90 D N -0.175 120.265 120.400 0.067 0.000 2.283 90 D HA 0.512 5.151 4.640 -0.001 0.000 0.248 90 D C 0.545 176.991 176.300 0.243 0.000 1.072 90 D CA -0.672 53.407 54.000 0.132 0.000 0.929 90 D CB 0.738 41.644 40.800 0.176 0.000 1.182 90 D HN 0.065 nan 8.370 nan 0.000 0.433 91 F N 1.150 121.183 119.950 0.139 0.000 2.628 91 F HA 0.063 4.590 4.527 -0.001 0.000 0.362 91 F C -0.164 175.701 175.800 0.108 0.000 1.148 91 F CA -0.080 58.021 58.000 0.168 0.000 1.352 91 F CB 0.456 39.528 39.000 0.120 0.000 1.081 91 F HN -0.041 nan 8.300 nan 0.000 0.605 92 V N 8.284 127.757 119.914 -0.735 0.000 2.293 92 V HA 0.301 4.421 4.120 -0.001 0.000 0.275 92 V C -2.001 173.594 176.094 -0.830 0.000 1.021 92 V CA -1.469 60.421 62.300 -0.683 0.000 0.815 92 V CB 0.730 32.223 31.823 -0.550 0.000 1.025 92 V HN 0.654 nan 8.190 nan 0.000 0.448 93 P HA 0.339 nan 4.420 nan 0.000 0.279 93 P C -0.330 177.010 177.300 0.066 0.000 1.276 93 P CA -0.171 62.794 63.100 -0.224 0.000 0.801 93 P CB 0.645 32.361 31.700 0.027 0.000 1.127 94 Y N -4.386 115.959 120.300 0.074 0.000 4.907 94 Y HA -0.242 4.308 4.550 -0.001 0.000 0.246 94 Y C 0.745 176.620 175.900 -0.042 0.000 0.968 94 Y CA 0.166 58.274 58.100 0.015 0.000 1.961 94 Y CB -2.456 35.947 38.460 -0.096 0.000 1.487 94 Y HN 0.158 nan 8.280 nan 0.000 0.575 95 L N 0.809 122.093 121.223 0.100 0.000 2.466 95 L HA 0.386 4.725 4.340 -0.001 0.000 0.257 95 L C 0.703 177.506 176.870 -0.112 0.000 1.189 95 L CA -0.308 54.484 54.840 -0.080 0.000 0.813 95 L CB 0.610 42.547 42.059 -0.204 0.000 1.118 95 L HN 0.040 nan 8.230 nan 0.000 0.471 96 R N 0.894 121.319 120.500 -0.126 0.000 2.371 96 R HA 0.500 4.840 4.340 -0.001 0.000 0.312 96 R C -1.371 174.835 176.300 -0.156 0.000 0.980 96 R CA -0.487 55.558 56.100 -0.093 0.000 0.867 96 R CB 1.731 32.007 30.300 -0.040 0.000 1.163 96 R HN 0.279 nan 8.270 nan 0.000 0.492 97 V N 4.056 123.827 119.914 -0.239 0.000 2.435 97 V HA 0.458 4.578 4.120 -0.001 0.000 0.290 97 V C -0.208 175.689 176.094 -0.330 0.000 1.030 97 V CA -0.735 61.374 62.300 -0.318 0.000 0.881 97 V CB 1.988 33.536 31.823 -0.458 0.000 0.983 97 V HN 0.399 nan 8.190 nan 0.000 0.445 98 V N 3.644 123.333 119.914 -0.374 0.000 2.638 98 V HA 0.821 4.941 4.120 -0.001 0.000 0.306 98 V C 0.142 175.870 176.094 -0.610 0.000 1.052 98 V CA -0.570 61.452 62.300 -0.465 0.000 0.885 98 V CB 1.910 33.560 31.823 -0.288 0.000 0.999 98 V HN 0.995 nan 8.190 nan 0.000 0.424 99 A N 4.288 126.614 122.820 -0.823 0.000 2.325 99 A HA 0.956 5.276 4.320 -0.001 0.000 0.333 99 A C -1.237 176.013 177.584 -0.556 0.000 1.155 99 A CA -0.316 51.417 52.037 -0.505 0.000 0.814 99 A CB 0.785 19.492 19.000 -0.488 0.000 1.206 99 A HN 0.625 nan 8.150 nan 0.000 0.482 100 F N 0.794 120.755 119.950 0.018 0.000 2.529 100 F HA 0.597 5.123 4.527 -0.001 0.000 0.320 100 F C -0.266 175.589 175.800 0.091 0.000 1.118 100 F CA -0.404 57.618 58.000 0.037 0.000 0.915 100 F CB 2.008 41.027 39.000 0.030 0.000 1.161 100 F HN 0.336 nan 8.300 nan 0.000 0.445 101 L N 3.195 124.565 121.223 0.246 0.000 2.362 101 L HA 0.643 4.983 4.340 -0.001 0.000 0.275 101 L C -0.866 176.229 176.870 0.375 0.000 0.998 101 L CA -0.710 54.312 54.840 0.302 0.000 0.820 101 L CB 2.179 44.342 42.059 0.173 0.000 1.270 101 L HN 0.599 nan 8.230 nan 0.000 0.415 102 Q N 3.371 123.434 119.800 0.438 0.000 2.269 102 Q HA 0.274 4.613 4.340 -0.001 0.000 0.263 102 Q C -1.212 174.917 176.000 0.214 0.000 0.983 102 Q CA -0.744 55.239 55.803 0.302 0.000 0.777 102 Q CB 2.494 31.348 28.738 0.193 0.000 1.273 102 Q HN 0.542 nan 8.270 nan 0.000 0.440 103 K N 2.812 123.185 120.400 -0.046 0.000 2.382 103 K HA 0.094 4.413 4.320 -0.001 0.000 0.275 103 K C -0.581 175.982 176.600 -0.061 0.000 1.009 103 K CA -0.122 55.880 56.287 -0.475 0.000 0.970 103 K CB 0.531 32.678 32.500 -0.589 0.000 0.934 103 K HN 0.644 nan 8.250 nan 0.000 0.479 104 H N 1.436 120.383 119.070 -0.205 0.000 2.897 104 H HA -0.020 4.535 4.556 -0.001 0.000 0.347 104 H C 1.104 176.383 175.328 -0.082 0.000 1.068 104 H CA 0.780 56.773 56.048 -0.091 0.000 1.426 104 H CB 0.733 30.455 29.762 -0.067 0.000 1.410 104 H HN 1.026 nan 8.280 nan 0.000 0.597 105 G N 2.547 111.359 108.800 0.020 0.000 2.162 105 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 105 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 105 G C 0.265 175.164 174.900 -0.002 0.000 0.976 105 G CA 0.525 45.626 45.100 0.001 0.000 0.655 105 G HN 0.668 nan 8.290 nan 0.000 0.533 106 S N -1.149 114.550 115.700 -0.001 0.000 2.566 106 S HA 0.650 5.119 4.470 -0.001 0.000 0.298 106 S C 0.810 175.420 174.600 0.017 0.000 1.083 106 S CA -0.114 58.091 58.200 0.009 0.000 0.978 106 S CB 1.723 64.929 63.200 0.010 0.000 1.073 106 S HN 0.254 nan 8.310 nan 0.000 0.491 107 E N 1.125 121.339 120.200 0.023 0.000 2.472 107 E HA 0.120 4.469 4.350 -0.001 0.000 0.196 107 E C -0.299 176.327 176.600 0.043 0.000 1.033 107 E CA 0.152 56.566 56.400 0.024 0.000 0.886 107 E CB 0.372 30.082 29.700 0.016 0.000 0.944 107 E HN 0.466 nan 8.360 nan 0.000 0.492 108 K N 1.495 121.929 120.400 0.057 0.000 2.322 108 K HA 0.253 4.572 4.320 -0.001 0.000 0.283 108 K C -0.542 176.123 176.600 0.108 0.000 1.042 108 K CA -0.067 56.266 56.287 0.077 0.000 0.958 108 K CB 1.888 34.437 32.500 0.082 0.000 0.984 108 K HN -0.175 nan 8.250 nan 0.000 0.473 109 V N 3.320 123.305 119.914 0.118 0.000 2.604 109 V HA 0.187 4.306 4.120 -0.001 0.000 0.305 109 V C -0.393 175.798 176.094 0.161 0.000 1.043 109 V CA -0.961 61.438 62.300 0.165 0.000 0.888 109 V CB 1.750 33.676 31.823 0.172 0.000 0.995 109 V HN 0.712 nan 8.190 nan 0.000 0.429 110 Q N 2.881 122.777 119.800 0.160 0.000 2.241 110 Q HA 0.494 4.833 4.340 -0.001 0.000 0.254 110 Q C -0.581 175.429 176.000 0.015 0.000 0.917 110 Q CA -0.507 55.339 55.803 0.072 0.000 0.919 110 Q CB 2.313 31.064 28.738 0.023 0.000 1.237 110 Q HN 0.602 nan 8.270 nan 0.000 0.434 111 K N 2.049 122.405 120.400 -0.073 0.000 2.274 111 K HA 0.504 4.824 4.320 -0.001 0.000 0.262 111 K C -1.559 174.873 176.600 -0.281 0.000 0.961 111 K CA -0.515 55.582 56.287 -0.317 0.000 0.833 111 K CB 1.193 33.576 32.500 -0.196 0.000 1.102 111 K HN 0.360 nan 8.250 nan 0.000 0.436 112 V N 5.876 125.570 119.914 -0.367 0.000 2.443 112 V HA 0.332 4.451 4.120 -0.001 0.000 0.293 112 V C -0.240 175.751 176.094 -0.171 0.000 1.021 112 V CA -0.777 61.409 62.300 -0.190 0.000 0.848 112 V CB 1.587 33.359 31.823 -0.086 0.000 0.998 112 V HN 0.890 nan 8.190 nan 0.000 0.424 113 M N 5.285 124.836 119.600 -0.083 0.000 2.146 113 M HA 0.437 4.917 4.480 -0.001 0.000 0.352 113 M C -0.703 175.691 176.300 0.157 0.000 1.343 113 M CA -0.018 55.260 55.300 -0.036 0.000 1.115 113 M CB 0.486 33.062 32.600 -0.039 0.000 1.657 113 M HN 0.394 nan 8.290 nan 0.000 0.471 114 F N 1.872 121.727 119.950 -0.158 0.000 2.382 114 F HA 0.578 5.104 4.527 -0.001 0.000 0.331 114 F C 0.643 176.426 175.800 -0.028 0.000 1.121 114 F CA -1.322 56.606 58.000 -0.120 0.000 1.183 114 F CB 0.759 39.668 39.000 -0.152 0.000 1.207 114 F HN 0.536 nan 8.300 nan 0.000 0.555 115 A N 3.533 126.422 122.820 0.116 0.000 2.380 115 A HA 0.786 5.106 4.320 -0.001 0.000 0.315 115 A C -2.737 174.868 177.584 0.035 0.000 1.101 115 A CA -1.764 50.315 52.037 0.070 0.000 0.771 115 A CB 1.444 20.432 19.000 -0.019 0.000 1.287 115 A HN 0.408 nan 8.150 nan 0.000 0.436 116 P HA 0.507 nan 4.420 nan 0.000 0.279 116 P C -0.726 176.392 177.300 -0.302 0.000 1.239 116 P CA 0.037 62.983 63.100 -0.257 0.000 0.789 116 P CB 1.073 32.643 31.700 -0.217 0.000 0.933 117 M N 0.191 119.496 119.600 -0.491 0.000 2.790 117 M HA 0.496 4.976 4.480 -0.001 0.000 0.272 117 M C -1.969 174.017 176.300 -0.522 0.000 1.168 117 M CA -0.844 54.203 55.300 -0.422 0.000 0.829 117 M CB 1.689 34.093 32.600 -0.327 0.000 1.675 117 M HN -0.099 nan 8.290 nan 0.000 0.505 118 N N 0.747 119.284 118.700 -0.271 0.000 2.405 118 N HA 0.884 5.623 4.740 -0.001 0.000 0.299 118 N C -1.226 174.294 175.510 0.016 0.000 1.075 118 N CA -0.182 52.783 53.050 -0.141 0.000 0.884 118 N CB 2.082 40.507 38.487 -0.103 0.000 1.194 118 N HN 0.849 nan 8.380 nan 0.000 0.491 119 A N 0.145 123.063 122.820 0.164 0.000 2.414 119 A HA 0.728 5.047 4.320 -0.001 0.000 0.278 119 A C 1.231 178.878 177.584 0.105 0.000 1.228 119 A CA -0.186 51.929 52.037 0.131 0.000 0.857 119 A CB 0.041 19.166 19.000 0.208 0.000 1.389 119 A HN 0.559 nan 8.150 nan 0.000 0.452 120 G N -0.284 108.597 108.800 0.134 0.000 2.498 120 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.219 120 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.219 120 G C 0.449 175.425 174.900 0.127 0.000 1.119 120 G CA 1.399 46.585 45.100 0.143 0.000 0.766 120 G HN 0.815 nan 8.290 nan 0.000 0.552 121 D N -0.313 120.189 120.400 0.170 0.000 2.388 121 D HA 0.357 4.996 4.640 -0.001 0.000 0.221 121 D C 1.126 177.454 176.300 0.046 0.000 1.133 121 D CA 0.325 54.357 54.000 0.053 0.000 0.831 121 D CB -0.167 40.606 40.800 -0.044 0.000 0.962 121 D HN 0.535 nan 8.370 nan 0.000 0.502 122 G N 0.614 109.444 108.800 0.050 0.000 2.549 122 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.404 122 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.404 122 G C -2.962 171.907 174.900 -0.052 0.000 1.292 122 G CA -0.920 44.169 45.100 -0.019 0.000 0.935 122 G HN 0.165 nan 8.290 nan 0.000 0.512 123 P HA 0.403 nan 4.420 nan 0.000 0.271 123 P C -0.168 176.689 177.300 -0.739 0.000 1.218 123 P CA 0.384 63.058 63.100 -0.709 0.000 0.780 123 P CB 0.740 31.704 31.700 -1.227 0.000 0.901 124 H N -0.523 118.163 119.070 -0.639 0.000 2.887 124 H HA 0.350 4.905 4.556 -0.001 0.000 0.290 124 H C -1.574 173.612 175.328 -0.238 0.000 1.429 124 H CA -0.653 55.270 56.048 -0.208 0.000 1.137 124 H CB 0.033 29.800 29.762 0.008 0.000 1.824 124 H HN 0.243 nan 8.280 nan 0.000 0.520 125 Y N -0.532 119.903 120.300 0.225 0.000 2.409 125 Y HA 0.647 5.196 4.550 -0.001 0.000 0.339 125 Y C 0.809 176.702 175.900 -0.012 0.000 1.033 125 Y CA 0.336 58.495 58.100 0.099 0.000 1.094 125 Y CB 2.378 40.966 38.460 0.214 0.000 1.210 125 Y HN 1.060 nan 8.280 nan 0.000 0.456 126 G N 0.127 108.802 108.800 -0.209 0.000 2.495 126 G HA2 0.740 4.700 3.960 -0.001 0.000 0.294 126 G HA3 0.740 4.700 3.960 -0.001 0.000 0.294 126 G C -2.132 172.162 174.900 -1.010 0.000 1.397 126 G CA -0.352 44.194 45.100 -0.922 0.000 0.790 126 G HN 0.864 nan 8.290 nan 0.000 0.486 127 A N -0.188 121.880 122.820 -1.253 0.000 2.604 127 A HA 0.751 5.070 4.320 -0.001 0.000 0.295 127 A C -1.152 176.124 177.584 -0.513 0.000 1.067 127 A CA -0.787 50.858 52.037 -0.652 0.000 0.683 127 A CB 1.539 20.256 19.000 -0.472 0.000 1.281 127 A HN 0.589 nan 8.150 nan 0.000 0.407 128 N N -0.019 118.594 118.700 -0.144 0.000 2.530 128 N HA 0.562 5.302 4.740 -0.001 0.000 0.273 128 N C -0.093 175.303 175.510 -0.189 0.000 1.173 128 N CA 0.264 53.267 53.050 -0.078 0.000 0.967 128 N CB 1.467 39.940 38.487 -0.024 0.000 1.109 128 N HN 1.131 nan 8.380 nan 0.000 0.453 129 V N -1.439 118.333 119.914 -0.237 0.000 3.182 129 V HA 0.655 4.775 4.120 -0.001 0.000 0.308 129 V C -0.705 175.194 176.094 -0.325 0.000 1.240 129 V CA -0.982 61.130 62.300 -0.314 0.000 1.063 129 V CB 2.232 33.765 31.823 -0.484 0.000 1.076 129 V HN 0.389 nan 8.190 nan 0.000 0.446 130 K N 0.770 120.958 120.400 -0.354 0.000 2.316 130 K HA 0.622 4.942 4.320 -0.001 0.000 0.251 130 K C -1.902 174.433 176.600 -0.442 0.000 0.934 130 K CA -0.407 55.721 56.287 -0.266 0.000 0.802 130 K CB 2.481 34.923 32.500 -0.095 0.000 1.171 130 K HN 0.633 nan 8.250 nan 0.000 0.426 131 F N 2.371 122.103 119.950 -0.363 0.000 2.334 131 F HA 0.144 4.671 4.527 -0.001 0.000 0.365 131 F C 1.336 177.118 175.800 -0.031 0.000 1.124 131 F CA -0.181 57.576 58.000 -0.406 0.000 1.166 131 F CB 0.780 39.243 39.000 -0.895 0.000 1.355 131 F HN 0.603 nan 8.300 nan 0.000 0.532 132 E N 1.496 121.786 120.200 0.151 0.000 2.333 132 E HA -0.166 4.183 4.350 -0.001 0.000 0.198 132 E C 0.804 177.547 176.600 0.237 0.000 1.007 132 E CA 0.948 57.450 56.400 0.169 0.000 0.845 132 E CB 0.074 29.837 29.700 0.105 0.000 0.766 132 E HN 0.694 nan 8.360 nan 0.000 0.507 133 E N 0.240 120.661 120.200 0.368 0.000 2.499 133 E HA 0.180 4.530 4.350 -0.001 0.000 0.199 133 E C 0.518 177.317 176.600 0.332 0.000 1.016 133 E CA 0.007 56.585 56.400 0.296 0.000 0.933 133 E CB 0.824 30.650 29.700 0.210 0.000 1.050 133 E HN 0.237 nan 8.360 nan 0.000 0.462 134 G N 1.489 110.546 108.800 0.427 0.000 2.693 134 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.226 134 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.226 134 G C -0.202 175.029 174.900 0.551 0.000 1.354 134 G CA -0.767 44.584 45.100 0.420 0.000 0.873 134 G HN 0.168 nan 8.290 nan 0.000 0.562 135 L N 1.359 122.749 121.223 0.277 0.000 2.490 135 L HA 0.499 4.839 4.340 -0.001 0.000 0.274 135 L C 1.382 178.310 176.870 0.096 0.000 1.201 135 L CA 1.193 56.067 54.840 0.056 0.000 0.869 135 L CB 0.094 42.052 42.059 -0.168 0.000 1.123 135 L HN 1.981 nan 8.230 nan 0.000 0.484 136 G N 1.566 110.408 108.800 0.071 0.000 2.356 136 G HA2 0.074 4.033 3.960 -0.001 0.000 0.288 136 G HA3 0.074 4.033 3.960 -0.001 0.000 0.288 136 G C -1.147 173.735 174.900 -0.030 0.000 1.302 136 G CA -0.854 44.230 45.100 -0.028 0.000 0.887 136 G HN 0.401 nan 8.290 nan 0.000 0.521 137 T N 0.645 115.078 114.554 -0.202 0.000 2.806 137 T HA 0.635 4.985 4.350 -0.001 0.000 0.290 137 T C -1.110 173.384 174.700 -0.342 0.000 0.966 137 T CA 0.319 62.224 62.100 -0.325 0.000 1.060 137 T CB 0.942 69.427 68.868 -0.638 0.000 0.927 137 T HN 0.400 nan 8.240 nan 0.000 0.485 138 Y N 1.081 121.336 120.300 -0.075 0.000 2.499 138 Y HA 0.473 5.023 4.550 -0.001 0.000 0.347 138 Y C 0.295 176.381 175.900 0.310 0.000 0.987 138 Y CA -1.285 56.937 58.100 0.203 0.000 1.044 138 Y CB 1.842 40.515 38.460 0.355 0.000 1.245 138 Y HN 0.492 nan 8.280 nan 0.000 0.461 139 K N 1.947 122.653 120.400 0.511 0.000 2.234 139 K HA 0.674 4.994 4.320 -0.001 0.000 0.282 139 K C -1.731 175.096 176.600 0.379 0.000 1.039 139 K CA -0.339 56.188 56.287 0.400 0.000 0.928 139 K CB 0.711 33.372 32.500 0.267 0.000 1.039 139 K HN 0.506 nan 8.250 nan 0.000 0.470 140 V N 5.201 125.310 119.914 0.325 0.000 2.531 140 V HA 0.448 4.568 4.120 -0.001 0.000 0.301 140 V C -0.691 175.515 176.094 0.186 0.000 1.034 140 V CA -0.815 61.640 62.300 0.259 0.000 0.865 140 V CB 1.476 33.392 31.823 0.155 0.000 0.995 140 V HN 0.858 nan 8.190 nan 0.000 0.424 141 R N 4.328 124.939 120.500 0.184 0.000 2.532 141 R HA 0.600 4.939 4.340 -0.001 0.000 0.297 141 R C -2.065 174.414 176.300 0.299 0.000 0.984 141 R CA -0.526 55.640 56.100 0.111 0.000 0.884 141 R CB 1.401 31.768 30.300 0.113 0.000 1.182 141 R HN 0.448 nan 8.270 nan 0.000 0.442 142 F N 2.498 122.457 119.950 0.016 0.000 2.427 142 F HA 0.401 4.928 4.527 -0.001 0.000 0.346 142 F C 0.137 175.900 175.800 -0.061 0.000 1.120 142 F CA -1.055 56.901 58.000 -0.073 0.000 1.033 142 F CB 1.838 40.806 39.000 -0.053 0.000 1.126 142 F HN 0.436 nan 8.300 nan 0.000 0.462 143 E N 4.447 124.742 120.200 0.159 0.000 2.133 143 E HA 0.494 4.844 4.350 -0.001 0.000 0.274 143 E C -0.883 175.737 176.600 0.035 0.000 0.930 143 E CA -0.438 56.025 56.400 0.104 0.000 0.770 143 E CB 2.162 31.973 29.700 0.185 0.000 1.104 143 E HN 0.427 nan 8.360 nan 0.000 0.403 144 I N 2.727 123.313 120.570 0.027 0.000 2.382 144 I HA 0.376 4.546 4.170 -0.001 0.000 0.285 144 I C -0.069 176.203 176.117 0.258 0.000 1.007 144 I CA -0.565 60.755 61.300 0.034 0.000 1.142 144 I CB 1.515 39.488 38.000 -0.044 0.000 1.289 144 I HN 0.447 nan 8.210 nan 0.000 0.453 145 A N 4.767 127.710 122.820 0.204 0.000 2.295 145 A HA 0.875 5.195 4.320 -0.001 0.000 0.318 145 A C 0.327 177.972 177.584 0.100 0.000 1.134 145 A CA -0.438 51.734 52.037 0.225 0.000 0.827 145 A CB 0.946 19.979 19.000 0.056 0.000 1.136 145 A HN 0.777 nan 8.150 nan 0.000 0.493 146 A N 2.188 124.822 122.820 -0.309 0.000 2.327 146 A HA 0.610 4.930 4.320 -0.001 0.000 0.255 146 A C -2.352 174.905 177.584 -0.545 0.000 1.099 146 A CA -1.178 50.371 52.037 -0.812 0.000 0.801 146 A CB -0.749 17.474 19.000 -1.295 0.000 1.062 146 A HN 0.612 nan 8.150 nan 0.000 0.496 147 P HA 0.086 nan 4.420 nan 0.000 0.268 147 P C 0.042 177.157 177.300 -0.307 0.000 1.208 147 P CA 0.002 62.847 63.100 -0.425 0.000 0.777 147 P CB 0.438 31.841 31.700 -0.496 0.000 0.875 148 S N 0.858 116.480 115.700 -0.131 0.000 2.568 148 S HA -0.071 4.399 4.470 -0.001 0.000 0.282 148 S C 1.434 176.011 174.600 -0.039 0.000 1.338 148 S CA -0.048 58.117 58.200 -0.058 0.000 1.045 148 S CB -0.264 62.934 63.200 -0.004 0.000 0.873 148 S HN 0.518 nan 8.310 nan 0.000 0.516 149 H N 2.294 121.307 119.070 -0.095 0.000 2.362 149 H HA -0.142 4.413 4.556 -0.001 0.000 0.294 149 H C 0.607 175.904 175.328 -0.051 0.000 1.113 149 H CA 2.308 58.314 56.048 -0.071 0.000 1.253 149 H CB 0.186 29.919 29.762 -0.048 0.000 1.363 149 H HN 0.660 nan 8.280 nan 0.000 0.494 150 D N 0.031 120.439 120.400 0.013 0.000 2.328 150 D HA -0.027 4.612 4.640 -0.001 0.000 0.221 150 D C 1.192 177.466 176.300 -0.043 0.000 1.072 150 D CA 0.215 54.197 54.000 -0.030 0.000 0.850 150 D CB 0.277 41.089 40.800 0.019 0.000 0.922 150 D HN 0.401 nan 8.370 nan 0.000 0.516 151 E N -0.514 119.661 120.200 -0.042 0.000 2.460 151 E HA 0.104 4.453 4.350 -0.001 0.000 0.200 151 E C -0.332 176.214 176.600 -0.091 0.000 1.011 151 E CA -0.079 56.307 56.400 -0.024 0.000 0.912 151 E CB 0.864 30.596 29.700 0.055 0.000 0.953 151 E HN 0.269 nan 8.360 nan 0.000 0.494 152 Y N -1.242 118.887 120.300 -0.285 0.000 2.604 152 Y HA 0.362 4.912 4.550 -0.001 0.000 0.331 152 Y C -0.915 174.880 175.900 -0.175 0.000 1.158 152 Y CA -0.692 57.225 58.100 -0.305 0.000 1.056 152 Y CB 1.453 39.690 38.460 -0.372 0.000 1.330 152 Y HN -0.292 nan 8.280 nan 0.000 0.457 153 S N 2.672 118.200 115.700 -0.287 0.000 2.661 153 S HA 0.791 5.261 4.470 -0.001 0.000 0.285 153 S C -1.772 172.825 174.600 -0.004 0.000 1.138 153 S CA -0.876 57.268 58.200 -0.093 0.000 0.855 153 S CB 1.912 65.020 63.200 -0.153 0.000 1.136 153 S HN 0.513 nan 8.310 nan 0.000 0.484 154 L N 1.265 122.521 121.223 0.055 0.000 2.381 154 L HA 0.501 4.840 4.340 -0.001 0.000 0.268 154 L C -0.437 176.489 176.870 0.093 0.000 0.997 154 L CA -0.755 54.121 54.840 0.060 0.000 0.818 154 L CB 1.623 43.698 42.059 0.027 0.000 1.310 154 L HN 0.664 nan 8.230 nan 0.000 0.416 155 H N 3.335 122.361 119.070 -0.074 0.000 2.722 155 H HA 0.206 4.762 4.556 -0.001 0.000 0.328 155 H C 0.403 175.700 175.328 -0.051 0.000 1.067 155 H CA -0.012 55.998 56.048 -0.062 0.000 1.447 155 H CB 1.840 31.567 29.762 -0.058 0.000 1.469 155 H HN 0.582 nan 8.280 nan 0.000 0.544 156 I N -0.734 119.868 120.570 0.053 0.000 4.225 156 I HA 0.134 4.304 4.170 -0.001 0.000 0.327 156 I C 0.024 176.149 176.117 0.013 0.000 1.422 156 I CA -0.650 60.665 61.300 0.024 0.000 1.150 156 I CB 0.465 38.469 38.000 0.007 0.000 1.192 156 I HN 0.329 nan 8.210 nan 0.000 0.440 157 D N 1.584 121.990 120.400 0.011 0.000 2.362 157 D HA 0.001 4.640 4.640 -0.001 0.000 0.242 157 D C 0.451 176.761 176.300 0.016 0.000 1.132 157 D CA -0.222 53.779 54.000 0.002 0.000 0.907 157 D CB 1.653 42.444 40.800 -0.014 0.000 1.195 157 D HN 0.188 nan 8.370 nan 0.000 0.429 158 E N -0.224 119.981 120.200 0.008 0.000 2.077 158 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 158 E C 1.805 178.413 176.600 0.014 0.000 0.989 158 E CA 1.021 57.426 56.400 0.010 0.000 0.800 158 E CB 0.156 29.859 29.700 0.005 0.000 0.746 158 E HN 0.425 nan 8.360 nan 0.000 0.452 159 Q N -0.513 119.296 119.800 0.015 0.000 2.014 159 Q HA -0.142 4.197 4.340 -0.001 0.000 0.207 159 Q C 2.174 178.193 176.000 0.031 0.000 0.993 159 Q CA 2.344 58.158 55.803 0.019 0.000 0.850 159 Q CB -0.525 28.223 28.738 0.016 0.000 0.916 159 Q HN 0.412 nan 8.270 nan 0.000 0.417 160 T N -3.886 110.704 114.554 0.060 0.000 3.040 160 T HA 0.374 4.723 4.350 -0.001 0.000 0.266 160 T C 0.733 175.485 174.700 0.088 0.000 1.005 160 T CA 0.230 62.381 62.100 0.086 0.000 0.906 160 T CB 0.438 69.412 68.868 0.177 0.000 1.082 160 T HN 0.176 nan 8.240 nan 0.000 0.531 161 G N 1.546 110.396 108.800 0.083 0.000 2.525 161 G HA2 0.590 4.549 3.960 -0.001 0.000 0.287 161 G HA3 0.590 4.549 3.960 -0.001 0.000 0.287 161 G C -0.286 174.615 174.900 0.002 0.000 1.350 161 G CA -0.178 44.964 45.100 0.069 0.000 1.039 161 G HN 0.807 nan 8.290 nan 0.000 0.513 162 V N -3.257 116.649 119.914 -0.014 0.000 2.881 162 V HA 0.712 4.832 4.120 -0.001 0.000 0.316 162 V C 0.606 176.684 176.094 -0.027 0.000 1.070 162 V CA -0.321 61.954 62.300 -0.041 0.000 0.976 162 V CB 1.747 33.518 31.823 -0.087 0.000 1.038 162 V HN 0.542 nan 8.190 nan 0.000 0.446 163 S N 1.648 117.333 115.700 -0.025 0.000 2.524 163 S HA 0.416 4.885 4.470 -0.001 0.000 0.215 163 S C 0.827 175.417 174.600 -0.016 0.000 0.986 163 S CA 0.423 58.615 58.200 -0.013 0.000 0.911 163 S CB -0.059 63.139 63.200 -0.004 0.000 0.805 163 S HN 1.267 nan 8.310 nan 0.000 0.501 164 G N 1.501 110.280 108.800 -0.034 0.000 2.531 164 G HA2 0.687 4.646 3.960 -0.001 0.000 0.313 164 G HA3 0.687 4.646 3.960 -0.001 0.000 0.313 164 G C -0.533 174.323 174.900 -0.073 0.000 1.238 164 G CA -0.824 44.255 45.100 -0.035 0.000 0.994 164 G HN 0.478 nan 8.290 nan 0.000 0.493 165 R N -2.015 118.443 120.500 -0.070 0.000 2.734 165 R HA 0.546 4.885 4.340 -0.001 0.000 0.271 165 R C -1.523 174.715 176.300 -0.104 0.000 1.021 165 R CA -0.917 55.123 56.100 -0.099 0.000 0.893 165 R CB 0.810 31.115 30.300 0.009 0.000 1.244 165 R HN 0.290 nan 8.270 nan 0.000 0.464 166 F N 1.048 120.995 119.950 -0.005 0.000 2.450 166 F HA 0.286 4.812 4.527 -0.001 0.000 0.339 166 F C 0.456 176.217 175.800 -0.066 0.000 1.146 166 F CA -0.096 57.801 58.000 -0.171 0.000 1.267 166 F CB 0.496 39.249 39.000 -0.412 0.000 1.178 166 F HN 0.538 nan 8.300 nan 0.000 0.585 167 W N 1.266 122.716 121.300 0.251 0.000 2.202 167 W HA 0.494 5.153 4.660 -0.001 0.000 0.332 167 W C 0.854 177.446 176.519 0.122 0.000 1.263 167 W CA -0.492 56.936 57.345 0.137 0.000 1.223 167 W CB 0.131 29.650 29.460 0.098 0.000 1.128 167 W HN 0.434 nan 8.180 nan 0.000 0.573 168 S N 0.011 115.835 115.700 0.208 0.000 2.398 168 S HA -0.077 4.393 4.470 -0.001 0.000 0.220 168 S C 0.417 175.105 174.600 0.146 0.000 1.046 168 S CA 0.232 58.494 58.200 0.103 0.000 0.953 168 S CB -0.484 62.766 63.200 0.083 0.000 0.856 168 S HN 0.619 nan 8.310 nan 0.000 0.506 169 E N 2.262 122.575 120.200 0.189 0.000 2.290 169 E HA 0.224 4.574 4.350 -0.001 0.000 0.277 169 E C -2.581 174.186 176.600 0.279 0.000 1.035 169 E CA -2.327 54.170 56.400 0.161 0.000 0.873 169 E CB 0.725 30.485 29.700 0.100 0.000 1.029 169 E HN 0.178 nan 8.360 nan 0.000 0.419 170 P HA -0.056 nan 4.420 nan 0.000 0.265 170 P C -0.713 176.641 177.300 0.090 0.000 1.187 170 P CA 0.410 63.664 63.100 0.255 0.000 0.766 170 P CB 0.405 32.192 31.700 0.144 0.000 0.820 171 L N 2.270 123.462 121.223 -0.051 0.000 2.418 171 L HA 0.375 4.715 4.340 -0.001 0.000 0.265 171 L C 0.079 176.871 176.870 -0.131 0.000 1.143 171 L CA -0.593 54.115 54.840 -0.220 0.000 0.809 171 L CB 0.693 42.446 42.059 -0.511 0.000 1.124 171 L HN 0.083 nan 8.230 nan 0.000 0.456 172 V N 1.503 121.328 119.914 -0.149 0.000 2.540 172 V HA 0.663 4.783 4.120 -0.001 0.000 0.302 172 V C -0.160 175.800 176.094 -0.223 0.000 1.035 172 V CA -0.563 61.653 62.300 -0.140 0.000 0.873 172 V CB 1.679 33.422 31.823 -0.135 0.000 0.992 172 V HN 0.840 nan 8.190 nan 0.000 0.428 173 A N 4.820 127.478 122.820 -0.271 0.000 2.319 173 A HA 0.886 5.205 4.320 -0.001 0.000 0.310 173 A C -0.401 176.651 177.584 -0.887 0.000 1.152 173 A CA -0.509 51.199 52.037 -0.548 0.000 0.783 173 A CB 0.869 19.620 19.000 -0.414 0.000 1.184 173 A HN 0.967 nan 8.150 nan 0.000 0.474 174 E N 1.953 121.511 120.200 -1.071 0.000 2.390 174 E HA 0.582 4.932 4.350 -0.001 0.000 0.277 174 E C -1.785 174.240 176.600 -0.958 0.000 0.939 174 E CA -0.877 54.991 56.400 -0.885 0.000 0.769 174 E CB 1.550 31.039 29.700 -0.351 0.000 1.251 174 E HN 0.621 nan 8.360 nan 0.000 0.450 175 W N 2.172 123.417 121.300 -0.091 0.000 2.554 175 W HA 0.226 4.886 4.660 -0.001 0.000 0.324 175 W C -0.554 176.014 176.519 0.081 0.000 1.018 175 W CA -0.575 56.768 57.345 -0.003 0.000 1.243 175 W CB 1.740 31.199 29.460 -0.002 0.000 1.345 175 W HN 0.693 nan 8.180 nan 0.000 0.441 176 D N 0.432 120.976 120.400 0.241 0.000 2.277 176 D HA -0.067 4.572 4.640 -0.001 0.000 0.208 176 D C 0.349 176.879 176.300 0.383 0.000 0.962 176 D CA 1.485 55.638 54.000 0.255 0.000 0.865 176 D CB 0.454 41.343 40.800 0.149 0.000 0.939 176 D HN 0.335 nan 8.370 nan 0.000 0.510 177 D N 0.145 120.732 120.400 0.311 0.000 2.963 177 D HA 0.025 4.664 4.640 -0.001 0.000 0.361 177 D C -0.492 175.905 176.300 0.160 0.000 1.317 177 D CA -0.457 53.661 54.000 0.197 0.000 0.832 177 D CB 0.199 41.089 40.800 0.151 0.000 1.135 177 D HN 0.015 nan 8.370 nan 0.000 0.476 178 F N 2.215 122.228 119.950 0.105 0.000 2.504 178 F HA 0.174 4.700 4.527 -0.001 0.000 0.369 178 F C 0.515 176.319 175.800 0.008 0.000 1.082 178 F CA -0.420 57.614 58.000 0.055 0.000 1.216 178 F CB 0.891 39.932 39.000 0.069 0.000 1.108 178 F HN -0.176 nan 8.300 nan 0.000 0.554 179 E N 7.813 127.439 120.200 -0.957 0.000 2.081 179 E HA 0.082 4.432 4.350 -0.001 0.000 0.276 179 E C -1.300 174.695 176.600 -1.009 0.000 0.950 179 E CA -0.353 55.610 56.400 -0.728 0.000 0.776 179 E CB 0.244 29.694 29.700 -0.418 0.000 1.094 179 E HN 0.683 nan 8.360 nan 0.000 0.402 180 W N 7.216 127.996 121.300 -0.866 0.000 2.433 180 W HA 0.201 4.861 4.660 -0.001 0.000 0.331 180 W C -0.592 175.652 176.519 -0.459 0.000 1.110 180 W CA -0.580 56.281 57.345 -0.807 0.000 1.450 180 W CB 0.632 29.486 29.460 -1.009 0.000 1.348 180 W HN 0.592 nan 8.180 nan 0.000 0.415 181 K N 4.936 124.923 120.400 -0.689 0.000 2.397 181 K HA 0.329 4.649 4.320 -0.001 0.000 0.202 181 K C 0.770 176.808 176.600 -0.936 0.000 1.022 181 K CA 0.317 56.203 56.287 -0.668 0.000 1.141 181 K CB 0.523 32.766 32.500 -0.428 0.000 0.857 181 K HN 0.661 nan 8.250 nan 0.000 0.514 182 G N 2.836 110.573 108.800 -1.773 0.000 2.757 182 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.638 182 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.638 182 G C -2.950 171.214 174.900 -1.226 0.000 1.344 182 G CA -1.195 42.908 45.100 -1.662 0.000 0.855 182 G HN -0.024 nan 8.290 nan 0.000 0.537 183 P HA 0.220 nan 4.420 nan 0.000 0.268 183 P C -0.263 176.244 177.300 -1.321 0.000 1.204 183 P CA 0.286 62.521 63.100 -1.442 0.000 0.768 183 P CB 0.855 31.900 31.700 -1.093 0.000 0.842 184 Q N 1.883 120.721 119.800 -1.603 0.000 2.225 184 Q HA 0.194 4.533 4.340 -0.001 0.000 0.259 184 Q C -0.349 175.578 176.000 -0.122 0.000 0.872 184 Q CA 0.146 55.528 55.803 -0.703 0.000 1.042 184 Q CB -0.146 28.029 28.738 -0.939 0.000 1.142 184 Q HN 0.630 nan 8.270 nan 0.000 0.463 185 W N 0.000 121.312 121.300 0.019 0.000 2.388 185 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 185 W CA 0.000 57.400 57.345 0.092 0.000 1.226 185 W CB 0.000 29.557 29.460 0.161 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535