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 2o6d_1_B DATA FIRST_RESID 29 DATA SEQUENCE DEFPIGEDRD VGPLHVGGVY FQPVEMHPAP GAQPSKEEAD CHIEADIHAN DATA SEQUENCE EAGKDLGYGV GDFVPYLRVV AFLQKHGSEK VQKVMFAPMN AGDGPHYGAN DATA SEQUENCE VKFEEGLGTY KVRFEIAAPS HDEYSLHIDE QTGVSGRFWS EPLVAEWDDF DATA SEQUENCE EWKGPQW 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.039 176.300 -0.434 0.000 2.045 29 D CA 0.000 53.823 54.000 -0.294 0.000 0.868 29 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 30 E N 1.446 121.314 120.200 -0.555 0.000 2.195 30 E HA 0.618 4.969 4.350 0.002 0.000 0.271 30 E C -0.549 175.656 176.600 -0.659 0.000 0.923 30 E CA -0.787 55.388 56.400 -0.376 0.000 0.790 30 E CB 1.954 31.541 29.700 -0.189 0.000 1.155 30 E HN 0.131 nan 8.360 nan 0.000 0.402 31 F N 2.142 122.036 119.950 -0.094 0.000 2.520 31 F HA 0.372 4.900 4.527 0.003 0.000 0.322 31 F C -2.166 173.628 175.800 -0.011 0.000 1.103 31 F CA -2.561 55.351 58.000 -0.147 0.000 0.926 31 F CB 1.518 40.251 39.000 -0.445 0.000 1.154 31 F HN 0.216 nan 8.300 nan 0.000 0.453 32 P HA 0.322 nan 4.420 nan 0.000 0.281 32 P C 0.566 178.021 177.300 0.257 0.000 1.249 32 P CA -0.236 62.973 63.100 0.182 0.000 0.810 32 P CB 1.650 33.421 31.700 0.117 0.000 1.008 33 I N -0.285 120.248 120.570 -0.061 0.000 2.716 33 I HA 0.134 4.305 4.170 0.002 0.000 0.259 33 I C 1.347 177.221 176.117 -0.405 0.000 1.172 33 I CA 1.214 62.316 61.300 -0.330 0.000 1.478 33 I CB -0.185 37.232 38.000 -0.971 0.000 1.104 33 I HN 0.592 nan 8.210 nan 0.000 0.439 34 G N -0.088 108.437 108.800 -0.458 0.000 2.336 34 G HA2 0.103 4.064 3.960 0.002 0.000 0.286 34 G HA3 0.103 4.064 3.960 0.002 0.000 0.286 34 G C -1.496 173.491 174.900 0.144 0.000 1.269 34 G CA -0.707 44.321 45.100 -0.120 0.000 0.873 34 G HN -0.095 nan 8.290 nan 0.000 0.494 35 E N 0.526 120.965 120.200 0.399 0.000 2.383 35 E HA 0.413 4.765 4.350 0.002 0.000 0.264 35 E C -0.226 176.633 176.600 0.432 0.000 1.050 35 E CA -0.116 56.483 56.400 0.331 0.000 0.896 35 E CB 0.515 30.357 29.700 0.236 0.000 0.982 35 E HN 0.319 nan 8.360 nan 0.000 0.424 36 D N 2.320 122.877 120.400 0.261 0.000 2.423 36 D HA 0.104 4.745 4.640 0.002 0.000 0.238 36 D C -0.166 176.156 176.300 0.038 0.000 1.142 36 D CA 0.375 54.471 54.000 0.159 0.000 0.884 36 D CB 0.531 41.377 40.800 0.077 0.000 1.199 36 D HN 0.143 nan 8.370 nan 0.000 0.438 37 R N 1.535 121.979 120.500 -0.092 0.000 2.778 37 R HA 0.453 4.794 4.340 0.002 0.000 0.277 37 R C -0.717 175.465 176.300 -0.195 0.000 0.977 37 R CA -0.648 55.355 56.100 -0.162 0.000 0.950 37 R CB 1.303 31.442 30.300 -0.269 0.000 1.165 37 R HN 0.402 nan 8.270 nan 0.000 0.474 38 D N 1.592 121.924 120.400 -0.114 0.000 2.425 38 D HA 0.334 4.975 4.640 0.002 0.000 0.240 38 D C -0.796 175.443 176.300 -0.101 0.000 1.080 38 D CA -0.326 53.637 54.000 -0.062 0.000 0.836 38 D CB 2.491 43.308 40.800 0.029 0.000 1.125 38 D HN 0.032 nan 8.370 nan 0.000 0.525 39 V N 2.157 121.989 119.914 -0.137 0.000 2.447 39 V HA 0.545 4.667 4.120 0.002 0.000 0.292 39 V C 0.952 176.913 176.094 -0.221 0.000 1.021 39 V CA -0.357 61.833 62.300 -0.183 0.000 0.850 39 V CB 0.998 32.682 31.823 -0.231 0.000 1.005 39 V HN 0.878 nan 8.190 nan 0.000 0.426 40 G N 7.282 115.980 108.800 -0.169 0.000 2.583 40 G HA2 -0.208 3.753 3.960 0.002 0.000 0.292 40 G HA3 -0.208 3.753 3.960 0.002 0.000 0.292 40 G C -1.283 173.551 174.900 -0.110 0.000 1.203 40 G CA 0.422 45.429 45.100 -0.155 0.000 0.987 40 G HN 0.634 nan 8.290 nan 0.000 0.554 41 P HA 0.296 nan 4.420 nan 0.000 0.257 41 P C 0.246 177.522 177.300 -0.039 0.000 1.325 41 P CA 0.407 63.496 63.100 -0.017 0.000 0.850 41 P CB -0.102 31.649 31.700 0.085 0.000 1.324 42 L N 0.038 121.193 121.223 -0.112 0.000 2.329 42 L HA 0.457 4.799 4.340 0.002 0.000 0.279 42 L C 0.056 176.935 176.870 0.016 0.000 1.014 42 L CA -1.101 53.697 54.840 -0.070 0.000 0.814 42 L CB 1.488 43.440 42.059 -0.179 0.000 1.257 42 L HN -0.090 nan 8.230 nan 0.000 0.424 43 H N 2.279 121.369 119.070 0.033 0.000 2.556 43 H HA 0.558 5.115 4.556 0.002 0.000 0.310 43 H C -1.313 174.105 175.328 0.149 0.000 1.057 43 H CA -0.405 55.697 56.048 0.090 0.000 1.264 43 H CB 1.148 30.984 29.762 0.123 0.000 1.404 43 H HN 0.262 nan 8.280 nan 0.000 0.462 44 V N 5.196 125.002 119.914 -0.180 0.000 2.409 44 V HA 0.571 4.692 4.120 0.002 0.000 0.291 44 V C 0.616 176.775 176.094 0.108 0.000 1.020 44 V CA -0.333 62.001 62.300 0.056 0.000 0.848 44 V CB 1.554 33.434 31.823 0.095 0.000 0.990 44 V HN 0.969 nan 8.190 nan 0.000 0.430 45 G N 2.406 111.374 108.800 0.280 0.000 2.482 45 G HA2 0.704 4.665 3.960 0.002 0.000 0.317 45 G HA3 0.704 4.665 3.960 0.002 0.000 0.317 45 G C -0.398 174.716 174.900 0.356 0.000 1.241 45 G CA -0.610 44.670 45.100 0.300 0.000 0.967 45 G HN 1.024 nan 8.290 nan 0.000 0.482 46 G N -0.510 108.374 108.800 0.140 0.000 2.609 46 G HA2 0.742 4.704 3.960 0.002 0.000 0.308 46 G HA3 0.742 4.704 3.960 0.002 0.000 0.308 46 G C -0.623 174.262 174.900 -0.026 0.000 1.369 46 G CA -0.266 44.856 45.100 0.036 0.000 0.958 46 G HN 1.537 nan 8.290 nan 0.000 0.499 47 V N 0.350 120.338 119.914 0.124 0.000 3.130 47 V HA 0.939 5.060 4.120 0.002 0.000 0.310 47 V C -1.106 175.117 176.094 0.215 0.000 1.158 47 V CA -1.457 60.949 62.300 0.176 0.000 1.029 47 V CB 1.394 33.346 31.823 0.215 0.000 1.057 47 V HN 1.184 nan 8.190 nan 0.000 0.436 48 Y N 1.625 122.035 120.300 0.183 0.000 2.581 48 Y HA 0.970 5.522 4.550 0.002 0.000 0.345 48 Y C -1.096 175.009 175.900 0.342 0.000 1.036 48 Y CA -1.667 56.468 58.100 0.058 0.000 1.042 48 Y CB 1.960 40.524 38.460 0.175 0.000 1.289 48 Y HN 1.033 nan 8.280 nan 0.000 0.471 49 F N -1.059 118.979 119.950 0.147 0.000 3.250 49 F HA 0.395 4.923 4.527 0.002 0.000 0.326 49 F C -1.095 174.171 175.800 -0.891 0.000 1.154 49 F CA -1.647 56.205 58.000 -0.248 0.000 0.870 49 F CB 0.699 39.588 39.000 -0.184 0.000 1.476 49 F HN 0.742 nan 8.300 nan 0.000 0.491 50 Q N 1.381 120.465 119.800 -1.194 0.000 2.369 50 Q HA 0.310 4.652 4.340 0.002 0.000 0.295 50 Q C -2.690 173.094 176.000 -0.359 0.000 1.075 50 Q CA -1.330 53.687 55.803 -1.309 0.000 0.941 50 Q CB 0.132 28.251 28.738 -1.031 0.000 1.260 50 Q HN 0.293 nan 8.270 nan 0.000 0.417 51 P HA -0.041 nan 4.420 nan 0.000 0.268 51 P C -0.602 176.661 177.300 -0.061 0.000 1.208 51 P CA -0.087 62.987 63.100 -0.043 0.000 0.777 51 P CB 0.708 32.432 31.700 0.039 0.000 0.875 52 V N -1.206 118.650 119.914 -0.096 0.000 3.113 52 V HA 0.582 4.703 4.120 0.002 0.000 0.316 52 V C -0.458 175.586 176.094 -0.083 0.000 1.125 52 V CA -1.091 61.135 62.300 -0.124 0.000 1.026 52 V CB 1.986 33.654 31.823 -0.259 0.000 1.080 52 V HN 0.467 nan 8.190 nan 0.000 0.444 53 E N 1.716 121.877 120.200 -0.064 0.000 2.134 53 E HA 0.610 4.961 4.350 0.002 0.000 0.278 53 E C -1.018 175.562 176.600 -0.033 0.000 0.959 53 E CA -0.659 55.721 56.400 -0.033 0.000 0.783 53 E CB 1.398 31.088 29.700 -0.017 0.000 1.095 53 E HN 0.765 nan 8.360 nan 0.000 0.399 54 M N 3.081 122.671 119.600 -0.017 0.000 2.528 54 M HA 0.314 4.795 4.480 0.002 0.000 0.321 54 M C -0.955 175.371 176.300 0.044 0.000 1.153 54 M CA -0.834 54.460 55.300 -0.010 0.000 0.951 54 M CB 1.969 34.547 32.600 -0.036 0.000 1.705 54 M HN 0.514 nan 8.290 nan 0.000 0.451 55 H N 2.057 121.098 119.070 -0.050 0.000 2.744 55 H HA 0.588 5.145 4.556 0.002 0.000 0.339 55 H C -2.549 172.753 175.328 -0.044 0.000 1.004 55 H CA -1.544 54.480 56.048 -0.041 0.000 1.257 55 H CB 1.181 30.921 29.762 -0.037 0.000 1.552 55 H HN 0.434 nan 8.280 nan 0.000 0.522 56 P HA 0.329 nan 4.420 nan 0.000 0.272 56 P C -0.948 176.231 177.300 -0.203 0.000 1.230 56 P CA -0.677 62.083 63.100 -0.567 0.000 0.788 56 P CB 0.698 32.152 31.700 -0.410 0.000 0.949 57 A N 2.612 125.370 122.820 -0.104 0.000 2.451 57 A HA 0.406 4.727 4.320 0.002 0.000 0.266 57 A C -1.977 175.567 177.584 -0.067 0.000 1.119 57 A CA -0.903 51.101 52.037 -0.055 0.000 0.786 57 A CB -1.100 17.887 19.000 -0.022 0.000 1.061 57 A HN 0.403 nan 8.150 nan 0.000 0.503 58 P HA 0.342 nan 4.420 nan 0.000 0.275 58 P C 1.327 178.596 177.300 -0.051 0.000 1.227 58 P CA 0.811 63.873 63.100 -0.062 0.000 0.781 58 P CB 0.898 32.560 31.700 -0.063 0.000 0.906 59 G N 3.100 111.873 108.800 -0.044 0.000 2.738 59 G HA2 -0.344 3.617 3.960 0.002 0.000 0.391 59 G HA3 -0.344 3.617 3.960 0.002 0.000 0.391 59 G C 0.781 175.660 174.900 -0.036 0.000 1.049 59 G CA 0.932 46.010 45.100 -0.037 0.000 0.855 59 G HN 0.768 nan 8.290 nan 0.000 0.757 60 A N -0.220 122.576 122.820 -0.039 0.000 2.630 60 A HA 0.547 4.868 4.320 0.002 0.000 0.290 60 A C 0.840 178.394 177.584 -0.050 0.000 1.267 60 A CA 0.409 52.423 52.037 -0.038 0.000 0.950 60 A CB 0.118 19.099 19.000 -0.033 0.000 1.144 60 A HN 0.610 nan 8.150 nan 0.000 0.527 61 Q N 1.732 121.496 119.800 -0.060 0.000 2.373 61 Q HA 0.268 4.610 4.340 0.002 0.000 0.255 61 Q C -2.132 173.832 176.000 -0.059 0.000 0.980 61 Q CA -1.706 54.050 55.803 -0.078 0.000 0.882 61 Q CB 0.533 29.214 28.738 -0.094 0.000 1.249 61 Q HN 0.333 nan 8.270 nan 0.000 0.438 62 P HA -0.049 nan 4.420 nan 0.000 0.272 62 P C -0.486 176.797 177.300 -0.027 0.000 1.230 62 P CA -0.147 62.929 63.100 -0.041 0.000 0.788 62 P CB 0.697 32.369 31.700 -0.047 0.000 0.949 63 S N 0.501 116.195 115.700 -0.009 0.000 2.608 63 S HA 0.091 4.562 4.470 0.002 0.000 0.261 63 S C 1.385 175.990 174.600 0.008 0.000 1.314 63 S CA -0.417 57.783 58.200 0.000 0.000 0.992 63 S CB 0.644 63.849 63.200 0.009 0.000 0.935 63 S HN 0.530 nan 8.310 nan 0.000 0.564 64 K N 0.404 120.810 120.400 0.011 0.000 2.044 64 K HA -0.188 4.133 4.320 0.002 0.000 0.210 64 K C 1.795 178.422 176.600 0.046 0.000 1.049 64 K CA 1.821 58.119 56.287 0.020 0.000 0.927 64 K CB -0.227 32.281 32.500 0.012 0.000 0.713 64 K HN 0.642 nan 8.250 nan 0.000 0.443 65 E N 0.559 120.785 120.200 0.044 0.000 2.106 65 E HA -0.164 4.187 4.350 0.002 0.000 0.192 65 E C 1.877 178.516 176.600 0.065 0.000 0.984 65 E CA 1.221 57.656 56.400 0.058 0.000 0.806 65 E CB 0.023 29.750 29.700 0.046 0.000 0.750 65 E HN 0.458 nan 8.360 nan 0.000 0.458 66 E N 0.629 120.857 120.200 0.047 0.000 2.158 66 E HA 0.055 4.406 4.350 0.002 0.000 0.191 66 E C 0.695 177.325 176.600 0.050 0.000 0.982 66 E CA 0.396 56.822 56.400 0.044 0.000 0.823 66 E CB 0.135 29.848 29.700 0.021 0.000 0.766 66 E HN 0.089 nan 8.360 nan 0.000 0.468 67 A N 1.035 123.881 122.820 0.043 0.000 2.366 67 A HA 0.016 4.337 4.320 0.002 0.000 0.249 67 A C 0.428 178.081 177.584 0.114 0.000 1.084 67 A CA -0.232 51.823 52.037 0.030 0.000 0.794 67 A CB 0.383 19.379 19.000 -0.006 0.000 1.034 67 A HN -0.010 nan 8.150 nan 0.000 0.491 68 D N -0.986 119.468 120.400 0.090 0.000 2.197 68 D HA 0.095 4.737 4.640 0.002 0.000 0.212 68 D C 0.815 177.355 176.300 0.400 0.000 0.963 68 D CA 1.915 56.079 54.000 0.273 0.000 0.864 68 D CB 0.022 40.929 40.800 0.179 0.000 1.009 68 D HN 0.812 nan 8.370 nan 0.000 0.479 69 C N -1.878 117.494 119.300 0.119 0.000 3.293 69 C HA 0.675 5.136 4.460 0.002 0.000 0.362 69 C C -0.819 174.103 174.990 -0.112 0.000 1.539 69 C CA -0.973 58.129 59.018 0.140 0.000 1.201 69 C CB 1.455 29.391 27.740 0.327 0.000 1.770 69 C HN 0.251 nan 8.230 nan 0.000 0.440 70 H N -0.209 118.634 119.070 -0.378 0.000 2.489 70 H HA 0.835 5.392 4.556 0.002 0.000 0.343 70 H C -0.971 173.960 175.328 -0.662 0.000 1.086 70 H CA -0.526 55.184 56.048 -0.563 0.000 1.198 70 H CB 1.020 30.341 29.762 -0.736 0.000 1.490 70 H HN 0.732 nan 8.280 nan 0.000 0.504 71 I N 4.042 124.073 120.570 -0.898 0.000 2.441 71 I HA 0.289 4.460 4.170 0.002 0.000 0.295 71 I C -0.380 175.323 176.117 -0.690 0.000 0.994 71 I CA -0.613 60.343 61.300 -0.574 0.000 1.144 71 I CB 1.845 39.677 38.000 -0.281 0.000 1.314 71 I HN 0.550 nan 8.210 nan 0.000 0.445 72 E N 4.338 124.405 120.200 -0.222 0.000 2.222 72 E HA 0.637 4.988 4.350 0.002 0.000 0.267 72 E C -1.045 175.731 176.600 0.293 0.000 0.884 72 E CA -0.890 55.509 56.400 -0.003 0.000 0.764 72 E CB 2.467 32.177 29.700 0.015 0.000 1.169 72 E HN 0.657 nan 8.360 nan 0.000 0.413 73 A N 3.555 126.620 122.820 0.409 0.000 2.256 73 A HA 0.292 4.613 4.320 0.002 0.000 0.317 73 A C -0.787 177.072 177.584 0.458 0.000 1.318 73 A CA -0.736 51.554 52.037 0.422 0.000 0.894 73 A CB 0.441 19.480 19.000 0.065 0.000 1.165 73 A HN 0.502 nan 8.150 nan 0.000 0.525 74 D N 2.785 123.441 120.400 0.428 0.000 2.317 74 D HA 0.421 5.062 4.640 0.002 0.000 0.234 74 D C -0.558 175.972 176.300 0.383 0.000 1.112 74 D CA 0.466 54.721 54.000 0.426 0.000 0.840 74 D CB 1.332 42.395 40.800 0.438 0.000 1.078 74 D HN 0.438 nan 8.370 nan 0.000 0.486 75 I N 2.836 123.552 120.570 0.245 0.000 2.410 75 I HA 0.239 4.411 4.170 0.002 0.000 0.286 75 I C -0.454 175.524 176.117 -0.230 0.000 1.009 75 I CA -0.560 60.803 61.300 0.105 0.000 1.111 75 I CB 1.105 39.172 38.000 0.112 0.000 1.262 75 I HN 0.234 nan 8.210 nan 0.000 0.443 76 H N 3.440 122.622 119.070 0.187 0.000 2.821 76 H HA 0.682 5.239 4.556 0.002 0.000 0.373 76 H C -0.179 175.178 175.328 0.050 0.000 1.165 76 H CA -0.716 55.405 56.048 0.121 0.000 1.154 76 H CB 1.738 31.603 29.762 0.173 0.000 1.765 76 H HN 0.663 nan 8.280 nan 0.000 0.549 77 A N 1.942 124.814 122.820 0.087 0.000 2.462 77 A HA 0.252 4.574 4.320 0.002 0.000 0.243 77 A C 0.279 177.928 177.584 0.108 0.000 1.076 77 A CA -0.399 51.658 52.037 0.033 0.000 0.773 77 A CB -0.340 18.669 19.000 0.015 0.000 1.010 77 A HN 0.830 nan 8.150 nan 0.000 0.493 78 N N 0.986 119.743 118.700 0.096 0.000 2.776 78 N HA 0.237 4.979 4.740 0.002 0.000 0.319 78 N C 0.491 176.046 175.510 0.076 0.000 1.316 78 N CA -0.527 52.577 53.050 0.090 0.000 0.890 78 N CB 0.106 38.657 38.487 0.107 0.000 1.165 78 N HN 0.439 nan 8.380 nan 0.000 0.596 79 E N -0.538 119.698 120.200 0.060 0.000 2.130 79 E HA -0.154 4.197 4.350 0.002 0.000 0.196 79 E C 1.512 178.148 176.600 0.060 0.000 0.998 79 E CA 1.728 58.161 56.400 0.055 0.000 0.806 79 E CB -0.678 29.046 29.700 0.040 0.000 0.738 79 E HN 0.699 nan 8.360 nan 0.000 0.459 80 A N -0.051 122.803 122.820 0.057 0.000 2.123 80 A HA 0.250 4.572 4.320 0.002 0.000 0.214 80 A C 1.684 179.319 177.584 0.085 0.000 1.152 80 A CA 1.528 53.599 52.037 0.057 0.000 0.728 80 A CB -0.270 18.753 19.000 0.038 0.000 0.814 80 A HN 0.313 nan 8.150 nan 0.000 0.464 81 G N 0.034 108.909 108.800 0.126 0.000 2.950 81 G HA2 -0.422 3.540 3.960 0.002 0.000 0.299 81 G HA3 -0.422 3.540 3.960 0.002 0.000 0.299 81 G C 1.157 176.177 174.900 0.200 0.000 1.310 81 G CA 0.670 45.864 45.100 0.156 0.000 0.994 81 G HN 0.429 nan 8.290 nan 0.000 0.575 82 K N 0.721 121.197 120.400 0.127 0.000 2.152 82 K HA -0.068 4.253 4.320 0.002 0.000 0.206 82 K C 1.942 178.571 176.600 0.048 0.000 1.048 82 K CA 1.301 57.642 56.287 0.090 0.000 0.933 82 K CB -0.262 32.274 32.500 0.060 0.000 0.721 82 K HN 0.454 nan 8.250 nan 0.000 0.447 83 D N 0.977 121.404 120.400 0.045 0.000 2.190 83 D HA -0.147 4.494 4.640 0.002 0.000 0.200 83 D C 1.543 177.823 176.300 -0.034 0.000 0.992 83 D CA 1.099 55.105 54.000 0.011 0.000 0.854 83 D CB 0.114 40.927 40.800 0.021 0.000 0.936 83 D HN 0.205 nan 8.370 nan 0.000 0.462 84 L N -1.005 120.198 121.223 -0.032 0.000 2.592 84 L HA 0.158 4.499 4.340 0.002 0.000 0.227 84 L C 1.510 178.194 176.870 -0.309 0.000 1.127 84 L CA 0.405 55.138 54.840 -0.178 0.000 0.884 84 L CB 0.395 42.367 42.059 -0.145 0.000 1.065 84 L HN 0.102 nan 8.230 nan 0.000 0.457 85 G N -1.415 107.268 108.800 -0.196 0.000 2.159 85 G HA2 -0.283 3.678 3.960 0.002 0.000 0.227 85 G HA3 -0.283 3.678 3.960 0.002 0.000 0.227 85 G C -0.059 174.717 174.900 -0.206 0.000 0.986 85 G CA -0.496 44.476 45.100 -0.213 0.000 0.651 85 G HN 0.194 nan 8.290 nan 0.000 0.523 86 Y N 0.620 120.947 120.300 0.044 0.000 2.316 86 Y HA 0.547 5.098 4.550 0.002 0.000 0.324 86 Y C 1.334 177.272 175.900 0.063 0.000 1.267 86 Y CA 0.162 58.304 58.100 0.072 0.000 1.311 86 Y CB 0.911 39.424 38.460 0.088 0.000 1.267 86 Y HN 0.254 nan 8.280 nan 0.000 0.516 87 G N 0.467 109.424 108.800 0.261 0.000 2.377 87 G HA2 0.431 4.393 3.960 0.002 0.000 0.299 87 G HA3 0.431 4.393 3.960 0.002 0.000 0.299 87 G C -0.966 174.035 174.900 0.168 0.000 1.150 87 G CA -0.650 44.550 45.100 0.166 0.000 0.847 87 G HN 0.488 nan 8.290 nan 0.000 0.501 88 V N 1.934 121.919 119.914 0.117 0.000 2.599 88 V HA 0.382 4.503 4.120 0.002 0.000 0.300 88 V C 1.664 177.810 176.094 0.087 0.000 1.034 88 V CA 1.818 64.175 62.300 0.095 0.000 1.115 88 V CB 0.515 32.374 31.823 0.059 0.000 0.934 88 V HN 1.732 nan 8.190 nan 0.000 0.485 89 G N 3.784 112.643 108.800 0.098 0.000 2.195 89 G HA2 -0.197 3.764 3.960 0.002 0.000 0.246 89 G HA3 -0.197 3.764 3.960 0.002 0.000 0.246 89 G C -0.056 174.969 174.900 0.207 0.000 0.984 89 G CA 0.053 45.203 45.100 0.083 0.000 0.633 89 G HN 0.686 nan 8.290 nan 0.000 0.525 90 D N 0.151 120.691 120.400 0.233 0.000 2.414 90 D HA 0.446 5.088 4.640 0.002 0.000 0.242 90 D C 0.587 177.098 176.300 0.352 0.000 1.129 90 D CA -0.379 53.796 54.000 0.292 0.000 0.885 90 D CB 0.441 41.405 40.800 0.274 0.000 1.198 90 D HN 0.182 nan 8.370 nan 0.000 0.437 91 F N 2.273 122.364 119.950 0.235 0.000 2.518 91 F HA 0.177 4.705 4.527 0.002 0.000 0.359 91 F C -0.266 175.512 175.800 -0.036 0.000 1.118 91 F CA -0.413 57.574 58.000 -0.022 0.000 1.287 91 F CB 0.549 39.538 39.000 -0.018 0.000 1.132 91 F HN 0.021 nan 8.300 nan 0.000 0.587 92 V N 8.430 127.789 119.914 -0.925 0.000 2.294 92 V HA 0.303 4.424 4.120 0.002 0.000 0.272 92 V C -1.978 173.549 176.094 -0.947 0.000 1.027 92 V CA -1.476 60.365 62.300 -0.765 0.000 0.823 92 V CB 0.459 31.939 31.823 -0.570 0.000 1.030 92 V HN 0.667 nan 8.190 nan 0.000 0.457 93 P HA 0.350 nan 4.420 nan 0.000 0.278 93 P C -0.427 176.854 177.300 -0.031 0.000 1.266 93 P CA -0.196 62.707 63.100 -0.327 0.000 0.807 93 P CB 0.707 32.359 31.700 -0.080 0.000 1.094 94 Y N -4.324 116.004 120.300 0.046 0.000 4.907 94 Y HA -0.231 4.321 4.550 0.002 0.000 0.246 94 Y C 0.673 176.523 175.900 -0.084 0.000 0.968 94 Y CA 0.205 58.290 58.100 -0.025 0.000 1.961 94 Y CB -2.484 35.890 38.460 -0.143 0.000 1.487 94 Y HN 0.160 nan 8.280 nan 0.000 0.575 95 L N 0.893 122.144 121.223 0.048 0.000 2.466 95 L HA 0.423 4.764 4.340 0.002 0.000 0.257 95 L C 0.671 177.444 176.870 -0.162 0.000 1.189 95 L CA -0.367 54.396 54.840 -0.129 0.000 0.813 95 L CB 0.713 42.614 42.059 -0.263 0.000 1.118 95 L HN 0.028 nan 8.230 nan 0.000 0.471 96 R N 1.027 121.430 120.500 -0.162 0.000 2.320 96 R HA 0.491 4.832 4.340 0.002 0.000 0.319 96 R C -1.393 174.795 176.300 -0.188 0.000 0.969 96 R CA -0.488 55.537 56.100 -0.124 0.000 0.857 96 R CB 1.650 31.917 30.300 -0.056 0.000 1.160 96 R HN 0.282 nan 8.270 nan 0.000 0.491 97 V N 3.954 123.702 119.914 -0.276 0.000 2.398 97 V HA 0.492 4.614 4.120 0.002 0.000 0.286 97 V C -0.091 175.790 176.094 -0.355 0.000 1.026 97 V CA -0.765 61.317 62.300 -0.362 0.000 0.868 97 V CB 1.810 33.303 31.823 -0.549 0.000 0.982 97 V HN 0.394 nan 8.190 nan 0.000 0.443 98 V N 3.099 122.777 119.914 -0.392 0.000 2.789 98 V HA 0.897 5.018 4.120 0.002 0.000 0.311 98 V C 0.048 175.816 176.094 -0.544 0.000 1.073 98 V CA -0.600 61.432 62.300 -0.447 0.000 0.921 98 V CB 2.073 33.702 31.823 -0.324 0.000 1.009 98 V HN 1.021 nan 8.190 nan 0.000 0.426 99 A N 3.290 125.727 122.820 -0.637 0.000 2.350 99 A HA 0.949 5.271 4.320 0.002 0.000 0.324 99 A C -1.373 175.987 177.584 -0.373 0.000 1.118 99 A CA -0.361 51.483 52.037 -0.322 0.000 0.783 99 A CB 0.976 19.804 19.000 -0.287 0.000 1.236 99 A HN 0.611 nan 8.150 nan 0.000 0.457 100 F N 1.277 121.273 119.950 0.078 0.000 2.467 100 F HA 0.570 5.099 4.527 0.002 0.000 0.336 100 F C -0.210 175.673 175.800 0.138 0.000 1.123 100 F CA -0.408 57.643 58.000 0.084 0.000 0.964 100 F CB 1.902 40.943 39.000 0.069 0.000 1.136 100 F HN 0.326 nan 8.300 nan 0.000 0.447 101 L N 3.538 124.938 121.223 0.295 0.000 2.333 101 L HA 0.583 4.924 4.340 0.002 0.000 0.280 101 L C -0.701 176.431 176.870 0.437 0.000 1.004 101 L CA -0.640 54.409 54.840 0.348 0.000 0.820 101 L CB 1.917 44.112 42.059 0.227 0.000 1.247 101 L HN 0.605 nan 8.230 nan 0.000 0.416 102 Q N 3.808 123.903 119.800 0.492 0.000 2.303 102 Q HA 0.274 4.616 4.340 0.002 0.000 0.267 102 Q C -1.001 175.141 176.000 0.238 0.000 1.011 102 Q CA -0.753 55.254 55.803 0.340 0.000 0.740 102 Q CB 2.078 30.946 28.738 0.218 0.000 1.250 102 Q HN 0.485 nan 8.270 nan 0.000 0.458 103 K N 3.355 123.718 120.400 -0.060 0.000 2.412 103 K HA 0.084 4.406 4.320 0.002 0.000 0.281 103 K C -0.724 175.823 176.600 -0.089 0.000 1.027 103 K CA -0.195 55.768 56.287 -0.541 0.000 0.989 103 K CB 0.494 32.586 32.500 -0.679 0.000 0.935 103 K HN 0.690 nan 8.250 nan 0.000 0.475 104 H N 2.217 121.151 119.070 -0.226 0.000 3.107 104 H HA -0.037 4.520 4.556 0.002 0.000 0.301 104 H C 1.084 176.351 175.328 -0.101 0.000 0.981 104 H CA 0.827 56.811 56.048 -0.108 0.000 1.443 104 H CB 0.578 30.289 29.762 -0.084 0.000 1.479 104 H HN 1.051 nan 8.280 nan 0.000 0.564 105 G N 2.753 111.564 108.800 0.019 0.000 2.179 105 G HA2 -0.278 3.684 3.960 0.002 0.000 0.220 105 G HA3 -0.278 3.684 3.960 0.002 0.000 0.220 105 G C 0.261 175.157 174.900 -0.006 0.000 0.990 105 G CA 0.159 45.258 45.100 -0.002 0.000 0.646 105 G HN 0.689 nan 8.290 nan 0.000 0.517 106 S N -0.575 115.123 115.700 -0.003 0.000 2.566 106 S HA 0.650 5.121 4.470 0.002 0.000 0.298 106 S C 0.791 175.403 174.600 0.020 0.000 1.083 106 S CA -0.116 58.090 58.200 0.010 0.000 0.978 106 S CB 1.476 64.683 63.200 0.012 0.000 1.073 106 S HN 0.122 nan 8.310 nan 0.000 0.491 107 E N 1.753 121.969 120.200 0.027 0.000 2.472 107 E HA 0.172 4.524 4.350 0.002 0.000 0.196 107 E C -0.298 176.332 176.600 0.050 0.000 1.033 107 E CA 0.229 56.647 56.400 0.030 0.000 0.886 107 E CB 0.070 29.782 29.700 0.020 0.000 0.944 107 E HN 0.505 nan 8.360 nan 0.000 0.492 108 K N 1.132 121.571 120.400 0.064 0.000 2.350 108 K HA 0.311 4.632 4.320 0.002 0.000 0.279 108 K C -0.357 176.318 176.600 0.124 0.000 1.027 108 K CA -0.104 56.236 56.287 0.088 0.000 0.969 108 K CB 1.529 34.084 32.500 0.091 0.000 0.954 108 K HN -0.213 nan 8.250 nan 0.000 0.474 109 V N 3.278 123.275 119.914 0.139 0.000 2.487 109 V HA 0.172 4.293 4.120 0.002 0.000 0.298 109 V C -0.425 175.785 176.094 0.192 0.000 1.028 109 V CA -0.824 61.592 62.300 0.192 0.000 0.860 109 V CB 1.490 33.434 31.823 0.201 0.000 0.991 109 V HN 0.721 nan 8.190 nan 0.000 0.427 110 Q N 4.065 123.984 119.800 0.198 0.000 2.271 110 Q HA 0.486 4.827 4.340 0.002 0.000 0.258 110 Q C -0.615 175.417 176.000 0.053 0.000 0.936 110 Q CA -0.653 55.219 55.803 0.116 0.000 0.909 110 Q CB 1.517 30.312 28.738 0.095 0.000 1.253 110 Q HN 0.712 nan 8.270 nan 0.000 0.440 111 K N 3.063 123.440 120.400 -0.038 0.000 2.185 111 K HA 0.452 4.773 4.320 0.002 0.000 0.269 111 K C -1.560 174.900 176.600 -0.235 0.000 0.987 111 K CA -0.582 55.545 56.287 -0.267 0.000 0.865 111 K CB 1.323 33.660 32.500 -0.271 0.000 1.090 111 K HN 0.437 nan 8.250 nan 0.000 0.450 112 V N 5.602 125.344 119.914 -0.287 0.000 2.444 112 V HA 0.325 4.446 4.120 0.002 0.000 0.294 112 V C -0.414 175.628 176.094 -0.087 0.000 1.022 112 V CA -0.919 61.303 62.300 -0.130 0.000 0.850 112 V CB 1.576 33.394 31.823 -0.008 0.000 0.992 112 V HN 0.826 nan 8.190 nan 0.000 0.426 113 M N 5.492 125.073 119.600 -0.031 0.000 2.094 113 M HA 0.440 4.921 4.480 0.002 0.000 0.348 113 M C -0.410 175.988 176.300 0.164 0.000 1.267 113 M CA -0.008 55.296 55.300 0.007 0.000 1.125 113 M CB -0.161 32.420 32.600 -0.031 0.000 1.527 113 M HN 0.395 nan 8.290 nan 0.000 0.447 114 F N 1.782 121.625 119.950 -0.178 0.000 2.459 114 F HA 0.475 5.003 4.527 0.002 0.000 0.346 114 F C 0.862 176.645 175.800 -0.029 0.000 1.128 114 F CA -0.764 57.158 58.000 -0.130 0.000 1.268 114 F CB 0.967 39.869 39.000 -0.164 0.000 1.161 114 F HN 0.598 nan 8.300 nan 0.000 0.583 115 A N 4.458 127.337 122.820 0.098 0.000 2.355 115 A HA 0.705 5.026 4.320 0.002 0.000 0.324 115 A C -2.717 174.886 177.584 0.032 0.000 1.117 115 A CA -1.966 50.108 52.037 0.061 0.000 0.785 115 A CB 1.263 20.248 19.000 -0.025 0.000 1.254 115 A HN 0.352 nan 8.150 nan 0.000 0.453 116 P HA 0.472 nan 4.420 nan 0.000 0.279 116 P C -0.718 176.410 177.300 -0.288 0.000 1.239 116 P CA 0.069 63.035 63.100 -0.223 0.000 0.789 116 P CB 0.991 32.588 31.700 -0.172 0.000 0.933 117 M N 0.398 119.713 119.600 -0.475 0.000 2.732 117 M HA 0.504 4.985 4.480 0.002 0.000 0.272 117 M C -1.901 174.086 176.300 -0.521 0.000 1.203 117 M CA -0.850 54.194 55.300 -0.426 0.000 0.841 117 M CB 1.787 34.181 32.600 -0.344 0.000 1.685 117 M HN -0.095 nan 8.290 nan 0.000 0.492 118 N N 0.845 119.367 118.700 -0.297 0.000 2.405 118 N HA 0.867 5.608 4.740 0.002 0.000 0.299 118 N C -1.196 174.276 175.510 -0.063 0.000 1.075 118 N CA -0.159 52.773 53.050 -0.197 0.000 0.884 118 N CB 2.060 40.461 38.487 -0.144 0.000 1.194 118 N HN 0.835 nan 8.380 nan 0.000 0.491 119 A N 0.179 123.027 122.820 0.046 0.000 2.347 119 A HA 0.718 5.039 4.320 0.002 0.000 0.301 119 A C 1.261 178.831 177.584 -0.024 0.000 1.163 119 A CA -0.199 51.866 52.037 0.046 0.000 0.860 119 A CB 0.129 19.191 19.000 0.103 0.000 1.367 119 A HN 0.562 nan 8.150 nan 0.000 0.461 120 G N -0.235 108.530 108.800 -0.058 0.000 2.479 120 G HA2 -0.140 3.821 3.960 0.002 0.000 0.220 120 G HA3 -0.140 3.821 3.960 0.002 0.000 0.220 120 G C 0.458 175.320 174.900 -0.064 0.000 1.115 120 G CA 1.467 46.528 45.100 -0.066 0.000 0.757 120 G HN 0.837 nan 8.290 nan 0.000 0.560 121 D N -0.441 119.918 120.400 -0.069 0.000 2.427 121 D HA 0.385 5.027 4.640 0.002 0.000 0.224 121 D C 1.026 177.309 176.300 -0.029 0.000 1.157 121 D CA 0.187 54.151 54.000 -0.060 0.000 0.828 121 D CB -0.227 40.518 40.800 -0.092 0.000 0.974 121 D HN 0.580 nan 8.370 nan 0.000 0.498 122 G N 0.735 109.519 108.800 -0.027 0.000 2.541 122 G HA2 -0.062 3.899 3.960 0.002 0.000 0.686 122 G HA3 -0.062 3.899 3.960 0.002 0.000 0.686 122 G C -3.089 171.767 174.900 -0.074 0.000 1.286 122 G CA -0.814 44.257 45.100 -0.048 0.000 0.894 122 G HN 0.104 nan 8.290 nan 0.000 0.575 123 P HA 0.325 nan 4.420 nan 0.000 0.272 123 P C -0.276 176.651 177.300 -0.622 0.000 1.223 123 P CA 0.651 63.355 63.100 -0.660 0.000 0.784 123 P CB 0.788 31.785 31.700 -1.170 0.000 0.923 124 H N -0.667 118.016 119.070 -0.646 0.000 2.863 124 H HA 0.323 4.880 4.556 0.002 0.000 0.274 124 H C -1.684 173.461 175.328 -0.304 0.000 1.457 124 H CA -0.684 55.193 56.048 -0.285 0.000 1.151 124 H CB -0.038 29.715 29.762 -0.016 0.000 1.844 124 H HN 0.232 nan 8.280 nan 0.000 0.562 125 Y N -0.287 120.173 120.300 0.267 0.000 2.328 125 Y HA 0.631 5.182 4.550 0.002 0.000 0.336 125 Y C 0.686 176.691 175.900 0.175 0.000 0.960 125 Y CA 0.230 58.435 58.100 0.176 0.000 1.134 125 Y CB 2.216 40.818 38.460 0.236 0.000 1.166 125 Y HN 0.966 nan 8.280 nan 0.000 0.464 126 G N 0.747 109.541 108.800 -0.011 0.000 2.695 126 G HA2 0.847 4.808 3.960 0.002 0.000 0.290 126 G HA3 0.847 4.808 3.960 0.002 0.000 0.290 126 G C -1.914 172.496 174.900 -0.816 0.000 1.410 126 G CA -0.790 44.023 45.100 -0.478 0.000 0.844 126 G HN 0.803 nan 8.290 nan 0.000 0.478 127 A N 0.246 122.319 122.820 -1.246 0.000 2.577 127 A HA 0.699 5.020 4.320 0.002 0.000 0.297 127 A C -1.144 175.990 177.584 -0.750 0.000 1.060 127 A CA -0.804 50.751 52.037 -0.804 0.000 0.697 127 A CB 1.503 20.042 19.000 -0.767 0.000 1.281 127 A HN 0.534 nan 8.150 nan 0.000 0.402 128 N N 0.071 118.603 118.700 -0.279 0.000 2.530 128 N HA 0.553 5.294 4.740 0.002 0.000 0.273 128 N C -0.246 175.092 175.510 -0.286 0.000 1.173 128 N CA 0.212 53.166 53.050 -0.161 0.000 0.967 128 N CB 1.527 39.988 38.487 -0.045 0.000 1.109 128 N HN 1.144 nan 8.380 nan 0.000 0.453 129 V N -1.262 118.452 119.914 -0.334 0.000 3.007 129 V HA 0.651 4.773 4.120 0.002 0.000 0.311 129 V C -0.637 175.197 176.094 -0.432 0.000 1.120 129 V CA -1.016 61.021 62.300 -0.438 0.000 0.980 129 V CB 2.137 33.555 31.823 -0.675 0.000 1.033 129 V HN 0.563 nan 8.190 nan 0.000 0.429 130 K N 2.390 122.547 120.400 -0.405 0.000 2.463 130 K HA 0.603 4.925 4.320 0.002 0.000 0.255 130 K C -1.647 174.739 176.600 -0.356 0.000 0.942 130 K CA -0.661 55.466 56.287 -0.267 0.000 0.814 130 K CB 1.468 33.912 32.500 -0.093 0.000 1.122 130 K HN 0.652 nan 8.250 nan 0.000 0.425 131 F N 3.884 123.705 119.950 -0.215 0.000 2.468 131 F HA 0.095 4.623 4.527 0.002 0.000 0.356 131 F C 1.270 177.082 175.800 0.019 0.000 1.167 131 F CA 0.034 57.916 58.000 -0.197 0.000 1.135 131 F CB 0.802 39.578 39.000 -0.373 0.000 1.197 131 F HN 0.737 nan 8.300 nan 0.000 0.569 132 E N 1.293 121.586 120.200 0.155 0.000 2.118 132 E HA -0.206 4.145 4.350 0.002 0.000 0.195 132 E C 1.348 178.077 176.600 0.215 0.000 0.992 132 E CA 1.275 57.768 56.400 0.155 0.000 0.804 132 E CB 0.077 29.843 29.700 0.109 0.000 0.741 132 E HN 0.521 nan 8.360 nan 0.000 0.458 133 E N -0.126 120.263 120.200 0.316 0.000 2.489 133 E HA 0.113 4.464 4.350 0.002 0.000 0.193 133 E C 0.914 177.694 176.600 0.301 0.000 1.057 133 E CA 0.594 57.160 56.400 0.278 0.000 0.866 133 E CB 0.260 30.108 29.700 0.246 0.000 0.916 133 E HN 0.280 nan 8.360 nan 0.000 0.500 134 G N 1.129 110.165 108.800 0.394 0.000 2.593 134 G HA2 -0.303 3.659 3.960 0.002 0.000 0.237 134 G HA3 -0.303 3.659 3.960 0.002 0.000 0.237 134 G C -0.169 175.004 174.900 0.454 0.000 1.312 134 G CA -0.290 45.038 45.100 0.380 0.000 0.896 134 G HN 0.196 nan 8.290 nan 0.000 0.574 135 L N 1.370 122.742 121.223 0.247 0.000 2.483 135 L HA 0.513 4.854 4.340 0.002 0.000 0.276 135 L C 1.359 178.259 176.870 0.050 0.000 1.213 135 L CA 1.009 55.890 54.840 0.069 0.000 0.843 135 L CB 0.084 42.064 42.059 -0.132 0.000 1.107 135 L HN 2.068 nan 8.230 nan 0.000 0.487 136 G N 1.309 110.103 108.800 -0.010 0.000 2.362 136 G HA2 0.079 4.040 3.960 0.002 0.000 0.288 136 G HA3 0.079 4.040 3.960 0.002 0.000 0.288 136 G C -1.181 173.633 174.900 -0.144 0.000 1.305 136 G CA -0.872 44.160 45.100 -0.114 0.000 0.910 136 G HN 0.428 nan 8.290 nan 0.000 0.518 137 T N 0.674 115.053 114.554 -0.291 0.000 2.837 137 T HA 0.663 5.014 4.350 0.002 0.000 0.285 137 T C -1.109 173.282 174.700 -0.514 0.000 0.984 137 T CA 0.216 62.077 62.100 -0.399 0.000 1.049 137 T CB 0.949 69.466 68.868 -0.585 0.000 0.947 137 T HN 0.401 nan 8.240 nan 0.000 0.472 138 Y N 0.995 121.182 120.300 -0.189 0.000 2.524 138 Y HA 0.440 4.992 4.550 0.002 0.000 0.344 138 Y C 0.584 176.643 175.900 0.265 0.000 1.012 138 Y CA -1.208 56.968 58.100 0.126 0.000 1.068 138 Y CB 1.605 40.242 38.460 0.296 0.000 1.249 138 Y HN 0.348 nan 8.280 nan 0.000 0.468 139 K N 1.982 122.692 120.400 0.517 0.000 2.201 139 K HA 0.565 4.886 4.320 0.002 0.000 0.278 139 K C -1.299 175.537 176.600 0.394 0.000 1.027 139 K CA -0.602 55.936 56.287 0.418 0.000 0.909 139 K CB 1.476 34.150 32.500 0.291 0.000 1.062 139 K HN 0.317 nan 8.250 nan 0.000 0.465 140 V N 4.040 124.162 119.914 0.346 0.000 2.409 140 V HA 0.371 4.493 4.120 0.002 0.000 0.291 140 V C -0.237 175.999 176.094 0.236 0.000 1.020 140 V CA -0.853 61.612 62.300 0.275 0.000 0.848 140 V CB 1.435 33.332 31.823 0.124 0.000 0.990 140 V HN 0.699 nan 8.190 nan 0.000 0.430 141 R N 4.414 125.058 120.500 0.240 0.000 2.480 141 R HA 0.580 4.921 4.340 0.002 0.000 0.306 141 R C -1.880 174.637 176.300 0.363 0.000 0.958 141 R CA -0.550 55.661 56.100 0.186 0.000 0.861 141 R CB 1.232 31.631 30.300 0.166 0.000 1.171 141 R HN 0.453 nan 8.270 nan 0.000 0.445 142 F N 2.587 122.571 119.950 0.055 0.000 2.415 142 F HA 0.389 4.917 4.527 0.002 0.000 0.348 142 F C 0.200 175.974 175.800 -0.044 0.000 1.119 142 F CA -1.042 56.929 58.000 -0.050 0.000 1.069 142 F CB 1.780 40.749 39.000 -0.052 0.000 1.124 142 F HN 0.436 nan 8.300 nan 0.000 0.472 143 E N 4.402 124.697 120.200 0.159 0.000 2.145 143 E HA 0.485 4.837 4.350 0.002 0.000 0.270 143 E C -0.895 175.714 176.600 0.015 0.000 0.906 143 E CA -0.463 56.002 56.400 0.109 0.000 0.761 143 E CB 2.238 32.067 29.700 0.215 0.000 1.116 143 E HN 0.420 nan 8.360 nan 0.000 0.408 144 I N 2.826 123.405 120.570 0.014 0.000 2.405 144 I HA 0.330 4.501 4.170 0.002 0.000 0.280 144 I C -0.064 176.196 176.117 0.238 0.000 1.027 144 I CA -0.502 60.806 61.300 0.013 0.000 1.161 144 I CB 1.460 39.425 38.000 -0.057 0.000 1.300 144 I HN 0.447 nan 8.210 nan 0.000 0.463 145 A N 4.746 127.671 122.820 0.175 0.000 2.316 145 A HA 0.841 5.163 4.320 0.002 0.000 0.284 145 A C 0.477 178.115 177.584 0.090 0.000 1.115 145 A CA -0.375 51.788 52.037 0.209 0.000 0.812 145 A CB 0.751 19.780 19.000 0.049 0.000 1.064 145 A HN 0.767 nan 8.150 nan 0.000 0.489 146 A N 2.753 125.408 122.820 -0.274 0.000 2.366 146 A HA 0.572 4.894 4.320 0.002 0.000 0.250 146 A C -2.283 174.960 177.584 -0.567 0.000 1.099 146 A CA -1.089 50.444 52.037 -0.840 0.000 0.794 146 A CB -0.770 17.405 19.000 -1.375 0.000 1.056 146 A HN 0.629 nan 8.150 nan 0.000 0.499 147 P HA 0.081 nan 4.420 nan 0.000 0.267 147 P C -0.228 176.877 177.300 -0.325 0.000 1.201 147 P CA 0.153 62.978 63.100 -0.457 0.000 0.775 147 P CB 0.318 31.665 31.700 -0.588 0.000 0.854 148 S N 1.111 116.722 115.700 -0.148 0.000 2.573 148 S HA -0.055 4.416 4.470 0.002 0.000 0.277 148 S C 1.399 175.971 174.600 -0.047 0.000 1.346 148 S CA -0.244 57.915 58.200 -0.069 0.000 1.034 148 S CB -0.144 63.048 63.200 -0.014 0.000 0.879 148 S HN 0.543 nan 8.310 nan 0.000 0.528 149 H N 2.140 121.151 119.070 -0.098 0.000 2.357 149 H HA -0.175 4.382 4.556 0.002 0.000 0.296 149 H C 1.277 176.571 175.328 -0.057 0.000 1.108 149 H CA 2.127 58.131 56.048 -0.073 0.000 1.273 149 H CB 0.075 29.807 29.762 -0.050 0.000 1.367 149 H HN 0.775 nan 8.280 nan 0.000 0.498 150 D N -0.565 119.861 120.400 0.044 0.000 2.340 150 D HA -0.032 4.610 4.640 0.002 0.000 0.217 150 D C 0.945 177.226 176.300 -0.032 0.000 1.081 150 D CA 0.129 54.128 54.000 -0.001 0.000 0.842 150 D CB -0.191 40.630 40.800 0.034 0.000 0.934 150 D HN 0.511 nan 8.370 nan 0.000 0.511 151 E N -1.100 119.073 120.200 -0.044 0.000 2.511 151 E HA 0.105 4.457 4.350 0.002 0.000 0.209 151 E C -0.695 175.842 176.600 -0.105 0.000 0.986 151 E CA -0.140 56.233 56.400 -0.046 0.000 0.974 151 E CB 0.993 30.707 29.700 0.023 0.000 1.030 151 E HN 0.175 nan 8.360 nan 0.000 0.490 152 Y N -0.407 119.723 120.300 -0.284 0.000 2.604 152 Y HA 0.261 4.812 4.550 0.002 0.000 0.331 152 Y C -1.178 174.617 175.900 -0.175 0.000 1.158 152 Y CA -0.698 57.221 58.100 -0.301 0.000 1.056 152 Y CB 2.049 40.284 38.460 -0.375 0.000 1.330 152 Y HN -0.256 nan 8.280 nan 0.000 0.457 153 S N 3.103 118.639 115.700 -0.273 0.000 2.661 153 S HA 0.781 5.252 4.470 0.002 0.000 0.285 153 S C -1.755 172.839 174.600 -0.011 0.000 1.138 153 S CA -0.856 57.284 58.200 -0.099 0.000 0.855 153 S CB 1.839 64.950 63.200 -0.148 0.000 1.136 153 S HN 0.508 nan 8.310 nan 0.000 0.484 154 L N 1.491 122.749 121.223 0.058 0.000 2.386 154 L HA 0.491 4.832 4.340 0.002 0.000 0.271 154 L C -0.473 176.457 176.870 0.100 0.000 0.993 154 L CA -0.740 54.145 54.840 0.075 0.000 0.819 154 L CB 1.601 43.688 42.059 0.046 0.000 1.294 154 L HN 0.664 nan 8.230 nan 0.000 0.414 155 H N 3.869 122.895 119.070 -0.074 0.000 2.767 155 H HA 0.183 4.740 4.556 0.002 0.000 0.316 155 H C 0.496 175.793 175.328 -0.052 0.000 1.059 155 H CA -0.031 55.979 56.048 -0.064 0.000 1.461 155 H CB 1.751 31.476 29.762 -0.062 0.000 1.475 155 H HN 0.589 nan 8.280 nan 0.000 0.531 156 I N -0.591 120.001 120.570 0.037 0.000 4.081 156 I HA 0.126 4.297 4.170 0.002 0.000 0.333 156 I C 0.079 176.199 176.117 0.004 0.000 1.413 156 I CA -0.670 60.638 61.300 0.014 0.000 1.110 156 I CB 0.357 38.356 38.000 -0.001 0.000 1.082 156 I HN 0.309 nan 8.210 nan 0.000 0.402 157 D N 1.925 122.326 120.400 0.002 0.000 2.360 157 D HA -0.096 4.545 4.640 0.002 0.000 0.242 157 D C 0.804 177.109 176.300 0.008 0.000 1.184 157 D CA -0.130 53.868 54.000 -0.004 0.000 0.930 157 D CB 1.471 42.261 40.800 -0.015 0.000 1.161 157 D HN 0.418 nan 8.370 nan 0.000 0.447 158 E N -0.061 120.141 120.200 0.004 0.000 2.077 158 E HA -0.304 4.047 4.350 0.002 0.000 0.193 158 E C 1.795 178.401 176.600 0.010 0.000 0.989 158 E CA 1.094 57.497 56.400 0.005 0.000 0.800 158 E CB 0.072 29.773 29.700 0.002 0.000 0.746 158 E HN 0.474 nan 8.360 nan 0.000 0.452 159 Q N 0.097 119.904 119.800 0.011 0.000 2.050 159 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 159 Q C 1.901 177.917 176.000 0.027 0.000 0.980 159 Q CA 2.552 58.364 55.803 0.015 0.000 0.840 159 Q CB -0.140 28.606 28.738 0.012 0.000 0.898 159 Q HN 0.397 nan 8.270 nan 0.000 0.424 160 T N -3.499 111.086 114.554 0.052 0.000 3.134 160 T HA 0.466 4.817 4.350 0.002 0.000 0.260 160 T C 0.333 175.064 174.700 0.053 0.000 1.027 160 T CA -0.032 62.117 62.100 0.081 0.000 0.913 160 T CB 0.603 69.585 68.868 0.190 0.000 1.046 160 T HN 0.222 nan 8.240 nan 0.000 0.553 161 G N 1.106 109.926 108.800 0.033 0.000 2.524 161 G HA2 0.601 4.562 3.960 0.002 0.000 0.310 161 G HA3 0.601 4.562 3.960 0.002 0.000 0.310 161 G C -0.688 174.215 174.900 0.006 0.000 1.279 161 G CA -0.667 44.460 45.100 0.045 0.000 0.974 161 G HN 0.657 nan 8.290 nan 0.000 0.484 162 V N 0.211 120.123 119.914 -0.003 0.000 2.617 162 V HA 0.708 4.829 4.120 0.002 0.000 0.298 162 V C 1.053 177.132 176.094 -0.024 0.000 1.048 162 V CA 0.326 62.606 62.300 -0.032 0.000 0.964 162 V CB 1.505 33.283 31.823 -0.074 0.000 1.004 162 V HN 1.007 nan 8.190 nan 0.000 0.466 163 S N 2.814 118.500 115.700 -0.023 0.000 2.470 163 S HA 0.299 4.771 4.470 0.002 0.000 0.222 163 S C 1.108 175.698 174.600 -0.018 0.000 1.024 163 S CA 0.326 58.517 58.200 -0.014 0.000 0.931 163 S CB -0.403 62.794 63.200 -0.005 0.000 0.791 163 S HN 1.551 nan 8.310 nan 0.000 0.513 164 G N 1.510 110.290 108.800 -0.033 0.000 2.572 164 G HA2 0.576 4.538 3.960 0.002 0.000 0.261 164 G HA3 0.576 4.538 3.960 0.002 0.000 0.261 164 G C -0.533 174.322 174.900 -0.075 0.000 1.197 164 G CA -0.702 44.376 45.100 -0.037 0.000 0.870 164 G HN 0.253 nan 8.290 nan 0.000 0.548 165 R N -0.552 119.916 120.500 -0.052 0.000 2.795 165 R HA 0.337 4.678 4.340 0.002 0.000 0.275 165 R C -1.053 175.219 176.300 -0.047 0.000 0.981 165 R CA -0.898 55.168 56.100 -0.057 0.000 0.917 165 R CB 1.356 31.671 30.300 0.025 0.000 1.202 165 R HN 0.415 nan 8.270 nan 0.000 0.469 166 F N 1.061 121.001 119.950 -0.017 0.000 2.545 166 F HA 0.064 4.593 4.527 0.002 0.000 0.348 166 F C 0.990 176.745 175.800 -0.074 0.000 1.163 166 F CA 0.084 57.979 58.000 -0.174 0.000 1.331 166 F CB 0.307 39.047 39.000 -0.434 0.000 1.138 166 F HN 0.470 nan 8.300 nan 0.000 0.602 167 W N 1.544 122.993 121.300 0.249 0.000 2.170 167 W HA 0.460 5.121 4.660 0.002 0.000 0.336 167 W C 0.920 177.509 176.519 0.117 0.000 1.283 167 W CA -0.512 56.913 57.345 0.134 0.000 1.224 167 W CB 0.039 29.555 29.460 0.093 0.000 1.132 167 W HN 0.421 nan 8.180 nan 0.000 0.571 168 S N 0.321 116.158 115.700 0.227 0.000 2.341 168 S HA -0.032 4.439 4.470 0.002 0.000 0.216 168 S C 0.395 175.085 174.600 0.149 0.000 1.034 168 S CA 0.486 58.758 58.200 0.120 0.000 0.964 168 S CB -0.294 62.965 63.200 0.099 0.000 0.882 168 S HN 0.616 nan 8.310 nan 0.000 0.469 169 E N 1.714 122.032 120.200 0.197 0.000 2.277 169 E HA 0.325 4.676 4.350 0.002 0.000 0.274 169 E C -2.603 174.162 176.600 0.275 0.000 1.022 169 E CA -2.265 54.235 56.400 0.166 0.000 0.853 169 E CB 0.665 30.424 29.700 0.098 0.000 1.086 169 E HN 0.239 nan 8.360 nan 0.000 0.397 170 P HA -0.023 nan 4.420 nan 0.000 0.267 170 P C -0.599 176.744 177.300 0.071 0.000 1.200 170 P CA 0.293 63.533 63.100 0.233 0.000 0.772 170 P CB 0.436 32.220 31.700 0.139 0.000 0.855 171 L N 2.062 123.228 121.223 -0.095 0.000 2.395 171 L HA 0.348 4.690 4.340 0.002 0.000 0.269 171 L C 0.048 176.831 176.870 -0.145 0.000 1.133 171 L CA -0.592 54.089 54.840 -0.265 0.000 0.812 171 L CB 0.637 42.348 42.059 -0.580 0.000 1.125 171 L HN 0.086 nan 8.230 nan 0.000 0.452 172 V N 1.635 121.460 119.914 -0.149 0.000 2.495 172 V HA 0.677 4.798 4.120 0.002 0.000 0.298 172 V C -0.066 175.907 176.094 -0.201 0.000 1.031 172 V CA -0.573 61.653 62.300 -0.124 0.000 0.871 172 V CB 1.673 33.431 31.823 -0.107 0.000 0.988 172 V HN 0.850 nan 8.190 nan 0.000 0.432 173 A N 3.931 126.611 122.820 -0.234 0.000 2.310 173 A HA 0.803 5.124 4.320 0.002 0.000 0.304 173 A C -0.589 176.536 177.584 -0.764 0.000 1.231 173 A CA -0.482 51.252 52.037 -0.504 0.000 0.799 173 A CB 0.971 19.735 19.000 -0.393 0.000 1.162 173 A HN 0.853 nan 8.150 nan 0.000 0.486 174 E N 2.335 122.016 120.200 -0.866 0.000 2.266 174 E HA 0.584 4.936 4.350 0.002 0.000 0.268 174 E C -1.607 174.515 176.600 -0.796 0.000 0.879 174 E CA -0.573 55.438 56.400 -0.649 0.000 0.762 174 E CB 1.381 30.906 29.700 -0.292 0.000 1.199 174 E HN 0.711 nan 8.360 nan 0.000 0.422 175 W N 3.872 125.122 121.300 -0.084 0.000 2.647 175 W HA 0.170 4.831 4.660 0.002 0.000 0.328 175 W C -0.519 176.047 176.519 0.079 0.000 1.018 175 W CA -0.619 56.721 57.345 -0.009 0.000 1.245 175 W CB 1.550 30.996 29.460 -0.022 0.000 1.356 175 W HN 0.700 nan 8.180 nan 0.000 0.443 176 D N -1.044 119.518 120.400 0.269 0.000 2.339 176 D HA -0.033 4.608 4.640 0.002 0.000 0.217 176 D C 0.177 176.711 176.300 0.391 0.000 1.050 176 D CA 0.535 54.709 54.000 0.290 0.000 0.856 176 D CB 0.383 41.288 40.800 0.175 0.000 0.922 176 D HN 0.082 nan 8.370 nan 0.000 0.518 177 D N 0.237 120.832 120.400 0.324 0.000 2.938 177 D HA 0.062 4.704 4.640 0.002 0.000 0.369 177 D C -0.968 175.438 176.300 0.176 0.000 1.301 177 D CA -0.532 53.591 54.000 0.204 0.000 0.805 177 D CB 0.062 40.966 40.800 0.173 0.000 1.161 177 D HN 0.134 nan 8.370 nan 0.000 0.474 178 F N 2.123 122.129 119.950 0.094 0.000 2.445 178 F HA 0.196 4.724 4.527 0.002 0.000 0.359 178 F C 0.432 176.253 175.800 0.036 0.000 1.101 178 F CA -0.295 57.745 58.000 0.067 0.000 1.177 178 F CB 0.658 39.702 39.000 0.072 0.000 1.110 178 F HN -0.181 nan 8.300 nan 0.000 0.522 179 E N 7.367 127.109 120.200 -0.763 0.000 2.115 179 E HA 0.016 4.367 4.350 0.002 0.000 0.282 179 E C -1.151 174.885 176.600 -0.939 0.000 0.987 179 E CA -0.409 55.595 56.400 -0.660 0.000 0.797 179 E CB 0.849 30.333 29.700 -0.359 0.000 1.086 179 E HN 0.730 nan 8.360 nan 0.000 0.397 180 W N 5.249 126.016 121.300 -0.889 0.000 2.283 180 W HA 0.249 4.910 4.660 0.002 0.000 0.317 180 W C -0.478 175.751 176.519 -0.484 0.000 1.042 180 W CA -0.742 56.099 57.345 -0.841 0.000 1.348 180 W CB 0.887 29.706 29.460 -1.068 0.000 1.216 180 W HN 0.366 nan 8.180 nan 0.000 0.404 181 K N 4.011 123.808 120.400 -1.004 0.000 2.414 181 K HA 0.333 4.654 4.320 0.002 0.000 0.204 181 K C 0.479 176.396 176.600 -1.138 0.000 1.026 181 K CA 0.590 56.352 56.287 -0.875 0.000 1.108 181 K CB 0.486 32.662 32.500 -0.540 0.000 0.855 181 K HN 0.723 nan 8.250 nan 0.000 0.517 182 G N 0.918 108.442 108.800 -2.128 0.000 2.655 182 G HA2 -0.161 3.800 3.960 0.002 0.000 0.680 182 G HA3 -0.161 3.800 3.960 0.002 0.000 0.680 182 G C -2.739 171.391 174.900 -1.283 0.000 1.302 182 G CA -1.271 42.862 45.100 -1.610 0.000 0.872 182 G HN -0.086 nan 8.290 nan 0.000 0.540 183 P HA 0.161 nan 4.420 nan 0.000 0.264 183 P C 0.070 176.606 177.300 -1.274 0.000 1.183 183 P CA 0.475 62.767 63.100 -1.347 0.000 0.763 183 P CB 0.439 31.550 31.700 -0.982 0.000 0.807 184 Q N 1.820 120.674 119.800 -1.577 0.000 2.211 184 Q HA 0.202 4.544 4.340 0.002 0.000 0.301 184 Q C -0.668 175.256 176.000 -0.126 0.000 0.884 184 Q CA 0.018 55.404 55.803 -0.695 0.000 1.115 184 Q CB 0.125 28.323 28.738 -0.900 0.000 1.217 184 Q HN 0.593 nan 8.270 nan 0.000 0.451 185 W N 0.000 121.351 121.300 0.085 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.425 57.345 0.134 0.000 1.226 185 W CB 0.000 29.580 29.460 0.200 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535