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 1oq1_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXYKEGAC LYRNPLRSKS DVKDWRXEGG GQISFDDHSL HLSHVQDEAH DATA SEQUENCE FVFWCPETFP DGIIVTWDFS PIEQPGLCXL FFAAAGIRGE DLFDPSLRKR DATA SEQUENCE TGTYPEYHSG DINALHLSYF RRKYAEERAF RTCNLRKSRG FHLAAXGADP DATA SEQUENCE LPSPDDADSP YRXKLIKDKG YVHFSINGLP ILEWXDDGST YGPVLTKGKI DATA SEQUENCE GFRQXAPXKA VYRDFAVHQA VRR 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.688 174.600 0.146 0.000 1.055 -2 S CA 0.000 58.286 58.200 0.143 0.000 1.107 -2 S CB 0.000 63.285 63.200 0.141 0.000 0.593 -1 N N 0.170 119.013 118.700 0.239 0.000 2.714 -1 N HA -0.171 4.569 4.740 -0.000 0.000 0.253 -1 N C 0.120 175.674 175.510 0.073 0.000 1.024 -1 N CA 0.915 54.064 53.050 0.165 0.000 0.726 -1 N CB -1.413 37.156 38.487 0.136 0.000 0.908 -1 N HN 0.969 nan 8.380 nan 0.000 0.542 3 K N 1.647 122.137 120.400 0.151 0.000 2.385 3 K HA 0.414 4.734 4.320 -0.000 0.000 0.248 3 K C -1.105 175.552 176.600 0.096 0.000 0.955 3 K CA -0.961 55.375 56.287 0.082 0.000 0.816 3 K CB 2.313 34.832 32.500 0.032 0.000 1.250 3 K HN 0.695 nan 8.250 nan 0.000 0.434 4 E N 0.472 120.694 120.200 0.036 0.000 2.338 4 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 4 E C 0.383 177.019 176.600 0.060 0.000 1.029 4 E CA -0.220 56.193 56.400 0.021 0.000 0.872 4 E CB 1.035 30.631 29.700 -0.172 0.000 1.015 4 E HN 0.696 nan 8.360 nan 0.000 0.417 5 G N 1.650 110.529 108.800 0.133 0.000 2.945 5 G HA2 0.500 4.460 3.960 -0.000 0.000 0.156 5 G HA3 0.500 4.460 3.960 -0.000 0.000 0.156 5 G C -0.402 174.614 174.900 0.194 0.000 1.375 5 G CA -0.220 44.960 45.100 0.134 0.000 1.039 5 G HN 0.634 nan 8.290 nan 0.000 0.586 6 A N -1.240 121.673 122.820 0.156 0.000 2.531 6 A HA 0.356 4.676 4.320 -0.000 0.000 0.236 6 A C 0.609 178.281 177.584 0.147 0.000 1.062 6 A CA 0.064 52.187 52.037 0.144 0.000 0.760 6 A CB -0.272 18.784 19.000 0.094 0.000 0.995 6 A HN 1.056 nan 8.150 nan 0.000 0.501 7 C N 3.699 123.042 119.300 0.072 0.000 2.576 7 C HA 0.457 4.917 4.460 -0.000 0.000 0.401 7 C C 1.411 176.342 174.990 -0.098 0.000 1.314 7 C CA -0.453 58.424 59.018 -0.235 0.000 1.855 7 C CB -1.664 25.928 27.740 -0.246 0.000 2.537 7 C HN 0.773 nan 8.230 nan 0.000 0.578 8 L N 4.326 125.503 121.223 -0.077 0.000 2.408 8 L HA 0.294 4.634 4.340 -0.000 0.000 0.215 8 L C -0.068 176.924 176.870 0.204 0.000 1.081 8 L CA 0.295 55.190 54.840 0.091 0.000 0.840 8 L CB -0.226 41.935 42.059 0.171 0.000 1.002 8 L HN 0.751 nan 8.230 nan 0.000 0.468 9 Y N 0.023 120.296 120.300 -0.046 0.000 2.474 9 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 9 Y C -1.181 174.656 175.900 -0.105 0.000 1.160 9 Y CA -1.230 56.877 58.100 0.011 0.000 1.056 9 Y CB 1.243 39.841 38.460 0.230 0.000 1.330 9 Y HN -0.111 nan 8.280 nan 0.000 0.447 10 R N 5.032 125.208 120.500 -0.539 0.000 2.510 10 R HA 0.419 4.759 4.340 -0.000 0.000 0.287 10 R C -2.253 173.777 176.300 -0.448 0.000 1.084 10 R CA -0.586 55.297 56.100 -0.362 0.000 0.934 10 R CB 1.237 31.445 30.300 -0.154 0.000 1.201 10 R HN 0.716 nan 8.270 nan 0.000 0.431 11 N N 5.429 124.002 118.700 -0.211 0.000 2.531 11 N HA 0.303 5.043 4.740 -0.000 0.000 0.268 11 N C -2.301 173.298 175.510 0.149 0.000 1.023 11 N CA -2.124 50.922 53.050 -0.006 0.000 0.896 11 N CB 2.268 40.926 38.487 0.286 0.000 1.233 11 N HN 0.354 nan 8.380 nan 0.000 0.512 12 P HA 0.035 nan 4.420 nan 0.000 0.220 12 P C 0.055 177.456 177.300 0.170 0.000 1.148 12 P CA 0.646 63.820 63.100 0.124 0.000 0.803 12 P CB 0.223 31.966 31.700 0.072 0.000 0.782 13 L N -2.516 118.803 121.223 0.161 0.000 3.597 13 L HA -0.263 4.077 4.340 -0.000 0.000 0.440 13 L C 1.130 178.201 176.870 0.335 0.000 1.277 13 L CA 0.205 55.177 54.840 0.220 0.000 0.852 13 L CB -1.318 40.849 42.059 0.179 0.000 1.708 13 L HN 0.184 nan 8.230 nan 0.000 0.885 14 R N -0.744 119.890 120.500 0.224 0.000 2.279 14 R HA 0.178 4.518 4.340 -0.000 0.000 0.195 14 R C 0.839 177.211 176.300 0.120 0.000 0.905 14 R CA 0.891 57.142 56.100 0.252 0.000 1.044 14 R CB 0.770 31.167 30.300 0.162 0.000 1.056 14 R HN 0.569 nan 8.270 nan 0.000 0.535 15 S N -1.124 114.364 115.700 -0.353 0.000 2.607 15 S HA 0.251 4.721 4.470 -0.000 0.000 0.273 15 S C 0.265 173.962 174.600 -1.506 0.000 1.148 15 S CA -1.005 56.682 58.200 -0.855 0.000 0.833 15 S CB 2.513 65.519 63.200 -0.324 0.000 1.130 15 S HN -0.004 nan 8.310 nan 0.000 0.470 16 K N 0.917 120.531 120.400 -1.310 0.000 2.113 16 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 16 K C 2.035 178.411 176.600 -0.374 0.000 1.047 16 K CA 2.119 57.951 56.287 -0.757 0.000 0.928 16 K CB -0.613 31.710 32.500 -0.293 0.000 0.716 16 K HN 0.739 nan 8.250 nan 0.000 0.446 17 S N 0.520 116.041 115.700 -0.297 0.000 2.419 17 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 17 S C 1.324 175.853 174.600 -0.119 0.000 1.016 17 S CA 1.362 59.473 58.200 -0.149 0.000 0.974 17 S CB -0.211 62.924 63.200 -0.108 0.000 0.786 17 S HN 0.302 nan 8.310 nan 0.000 0.492 18 D N 1.593 121.879 120.400 -0.191 0.000 2.264 18 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 18 D C 1.601 177.805 176.300 -0.160 0.000 0.966 18 D CA 1.362 55.294 54.000 -0.114 0.000 0.864 18 D CB 0.029 40.769 40.800 -0.100 0.000 0.933 18 D HN 0.610 nan 8.370 nan 0.000 0.499 19 V N -1.971 117.807 119.914 -0.226 0.000 3.121 19 V HA 0.234 4.354 4.120 -0.000 0.000 0.344 19 V C 1.678 177.780 176.094 0.013 0.000 1.390 19 V CA -0.515 61.516 62.300 -0.449 0.000 1.177 19 V CB 0.328 31.922 31.823 -0.380 0.000 1.163 19 V HN -0.138 nan 8.190 nan 0.000 0.484 20 K N 1.441 121.881 120.400 0.067 0.000 2.052 20 K HA -0.265 4.055 4.320 -0.000 0.000 0.215 20 K C 1.194 177.899 176.600 0.176 0.000 1.053 20 K CA 2.557 58.909 56.287 0.108 0.000 0.934 20 K CB -0.069 32.478 32.500 0.078 0.000 0.717 20 K HN 0.599 nan 8.250 nan 0.000 0.450 21 D N -0.840 119.716 120.400 0.260 0.000 2.368 21 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 21 D C -0.362 176.076 176.300 0.230 0.000 1.112 21 D CA -0.003 54.116 54.000 0.198 0.000 0.834 21 D CB 0.012 40.887 40.800 0.126 0.000 0.953 21 D HN 0.159 nan 8.370 nan 0.000 0.505 22 W N 1.919 123.213 121.300 -0.011 0.000 2.150 22 W HA 0.229 4.889 4.660 -0.000 0.000 0.341 22 W C 1.359 177.876 176.519 -0.003 0.000 1.276 22 W CA -0.296 56.983 57.345 -0.110 0.000 1.238 22 W CB 0.649 29.864 29.460 -0.408 0.000 1.128 22 W HN -0.324 nan 8.180 nan 0.000 0.581 26 G N 0.524 109.464 108.800 0.234 0.000 2.408 26 G HA2 0.143 4.103 3.960 -0.000 0.000 0.682 26 G HA3 0.143 4.103 3.960 -0.000 0.000 0.682 26 G C 0.090 175.083 174.900 0.155 0.000 1.303 26 G CA -0.492 44.752 45.100 0.240 0.000 0.966 26 G HN 0.597 nan 8.290 nan 0.000 0.560 27 G N 0.190 109.091 108.800 0.169 0.000 3.455 27 G HA2 0.609 4.569 3.960 -0.000 0.000 0.250 27 G HA3 0.609 4.569 3.960 -0.000 0.000 0.250 27 G C 0.814 175.730 174.900 0.026 0.000 1.071 27 G CA 1.129 46.280 45.100 0.084 0.000 1.812 27 G HN 1.426 nan 8.290 nan 0.000 0.643 28 G N -0.376 108.276 108.800 -0.246 0.000 2.476 28 G HA2 0.503 4.463 3.960 -0.000 0.000 0.269 28 G HA3 0.503 4.463 3.960 -0.000 0.000 0.269 28 G C -0.284 174.289 174.900 -0.544 0.000 1.195 28 G CA -0.486 44.164 45.100 -0.750 0.000 0.843 28 G HN 0.408 nan 8.290 nan 0.000 0.545 29 Q N 0.065 119.576 119.800 -0.482 0.000 2.333 29 Q HA 0.454 4.794 4.340 -0.000 0.000 0.267 29 Q C -0.658 175.115 176.000 -0.379 0.000 1.012 29 Q CA -0.438 55.168 55.803 -0.328 0.000 0.824 29 Q CB 2.687 31.317 28.738 -0.181 0.000 1.290 29 Q HN 0.456 nan 8.270 nan 0.000 0.449 30 I N 1.112 121.474 120.570 -0.347 0.000 2.412 30 I HA 0.459 4.629 4.170 -0.000 0.000 0.296 30 I C -0.118 175.858 176.117 -0.235 0.000 0.987 30 I CA -0.404 60.684 61.300 -0.355 0.000 1.180 30 I CB 1.901 39.691 38.000 -0.349 0.000 1.340 30 I HN 0.438 nan 8.210 nan 0.000 0.455 31 S N 4.525 120.038 115.700 -0.313 0.000 2.556 31 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 31 S C -0.934 173.425 174.600 -0.400 0.000 1.135 31 S CA -0.420 57.645 58.200 -0.226 0.000 0.858 31 S CB 1.021 64.095 63.200 -0.210 0.000 1.114 31 S HN 0.417 nan 8.310 nan 0.000 0.468 32 F N 1.624 121.520 119.950 -0.090 0.000 2.881 32 F HA 0.359 4.886 4.527 0.000 0.000 0.343 32 F C 0.358 176.083 175.800 -0.125 0.000 1.233 32 F CA -0.724 57.253 58.000 -0.039 0.000 1.262 32 F CB 0.526 39.494 39.000 -0.054 0.000 0.980 32 F HN 0.449 nan 8.300 nan 0.000 0.506 33 D N 1.287 121.566 120.400 -0.202 0.000 2.472 33 D HA -0.049 4.591 4.640 -0.000 0.000 0.237 33 D C 0.555 176.832 176.300 -0.038 0.000 1.141 33 D CA 1.006 54.857 54.000 -0.248 0.000 0.875 33 D CB 0.538 41.047 40.800 -0.484 0.000 1.192 33 D HN 0.301 nan 8.370 nan 0.000 0.450 34 D N 1.416 121.788 120.400 -0.047 0.000 2.911 34 D HA -0.220 4.420 4.640 -0.000 0.000 0.227 34 D C -0.234 176.173 176.300 0.178 0.000 1.164 34 D CA 0.641 54.686 54.000 0.076 0.000 0.782 34 D CB -1.239 39.644 40.800 0.138 0.000 1.094 34 D HN 0.608 nan 8.370 nan 0.000 0.425 35 H N -2.096 117.060 119.070 0.143 0.000 2.692 35 H HA -0.172 4.383 4.556 -0.000 0.000 0.316 35 H C 0.214 175.670 175.328 0.214 0.000 1.176 35 H CA 1.416 57.564 56.048 0.167 0.000 1.142 35 H CB -1.944 27.874 29.762 0.093 0.000 1.475 35 H HN 0.517 nan 8.280 nan 0.000 0.423 36 S N -0.833 115.065 115.700 0.330 0.000 2.550 36 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 36 S C -0.468 174.206 174.600 0.124 0.000 1.145 36 S CA -1.268 57.074 58.200 0.236 0.000 0.852 36 S CB 2.814 66.081 63.200 0.111 0.000 1.119 36 S HN 0.180 nan 8.310 nan 0.000 0.465 37 L N 3.412 124.605 121.223 -0.050 0.000 2.369 37 L HA 0.373 4.713 4.340 -0.000 0.000 0.279 37 L C -0.472 176.259 176.870 -0.231 0.000 1.108 37 L CA 0.590 55.184 54.840 -0.410 0.000 0.852 37 L CB -0.528 41.364 42.059 -0.278 0.000 1.169 37 L HN 0.786 nan 8.230 nan 0.000 0.452 38 H N 6.857 125.701 119.070 -0.377 0.000 2.504 38 H HA 0.367 4.923 4.556 -0.000 0.000 0.322 38 H C -0.815 174.401 175.328 -0.188 0.000 1.055 38 H CA -0.696 55.235 56.048 -0.194 0.000 1.231 38 H CB 1.344 30.994 29.762 -0.186 0.000 1.417 38 H HN 0.520 nan 8.280 nan 0.000 0.472 39 L N 3.297 124.548 121.223 0.047 0.000 2.313 39 L HA 0.302 4.642 4.340 -0.000 0.000 0.283 39 L C 0.264 177.156 176.870 0.037 0.000 1.013 39 L CA -0.403 54.439 54.840 0.004 0.000 0.816 39 L CB 1.525 43.700 42.059 0.193 0.000 1.236 39 L HN 0.627 nan 8.230 nan 0.000 0.419 40 S N 0.947 116.592 115.700 -0.093 0.000 2.851 40 S HA 0.645 5.115 4.470 -0.000 0.000 0.313 40 S C -0.939 173.519 174.600 -0.237 0.000 1.163 40 S CA -0.962 57.220 58.200 -0.030 0.000 0.850 40 S CB 2.130 65.344 63.200 0.024 0.000 1.245 40 S HN 0.549 nan 8.310 nan 0.000 0.558 41 H N -0.339 118.792 119.070 0.101 0.000 2.747 41 H HA 0.436 4.992 4.556 0.000 0.000 0.371 41 H C 0.847 176.194 175.328 0.032 0.000 1.161 41 H CA -0.430 55.678 56.048 0.100 0.000 1.167 41 H CB 2.032 31.874 29.762 0.133 0.000 1.732 41 H HN 0.556 nan 8.280 nan 0.000 0.544 42 V N -0.714 119.273 119.914 0.121 0.000 2.871 42 V HA 0.079 4.199 4.120 -0.000 0.000 0.256 42 V C 0.470 176.598 176.094 0.057 0.000 1.082 42 V CA 1.193 63.526 62.300 0.055 0.000 1.105 42 V CB -0.204 31.632 31.823 0.021 0.000 0.713 42 V HN 0.584 nan 8.190 nan 0.000 0.473 43 Q N -0.833 119.013 119.800 0.077 0.000 2.511 43 Q HA 0.293 4.633 4.340 -0.000 0.000 0.289 43 Q C -0.423 175.580 176.000 0.004 0.000 1.021 43 Q CA -0.564 55.257 55.803 0.029 0.000 0.785 43 Q CB 2.044 30.783 28.738 0.002 0.000 1.472 43 Q HN 0.072 nan 8.270 nan 0.000 0.411 44 D N 0.590 120.976 120.400 -0.023 0.000 2.263 44 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 44 D C 0.336 176.567 176.300 -0.115 0.000 0.971 44 D CA 1.342 55.311 54.000 -0.051 0.000 0.867 44 D CB 0.454 41.240 40.800 -0.023 0.000 0.929 44 D HN 0.290 nan 8.370 nan 0.000 0.492 45 E N -0.790 119.304 120.200 -0.177 0.000 2.693 45 E HA 0.275 4.625 4.350 -0.000 0.000 0.214 45 E C -0.135 176.059 176.600 -0.677 0.000 0.990 45 E CA -0.134 56.013 56.400 -0.422 0.000 1.047 45 E CB 0.700 30.267 29.700 -0.222 0.000 1.039 45 E HN 0.040 nan 8.360 nan 0.000 0.475 46 A N 2.345 124.982 122.820 -0.305 0.000 3.063 46 A HA 0.095 4.415 4.320 -0.000 0.000 0.263 46 A C 0.001 177.654 177.584 0.115 0.000 1.736 46 A CA -0.323 51.667 52.037 -0.078 0.000 1.408 46 A CB -0.829 18.227 19.000 0.095 0.000 1.108 46 A HN 0.051 nan 8.150 nan 0.000 0.621 47 H N 0.634 119.779 119.070 0.126 0.000 2.771 47 H HA 0.451 5.007 4.556 -0.000 0.000 0.364 47 H C -0.082 175.359 175.328 0.188 0.000 1.133 47 H CA 0.439 56.528 56.048 0.068 0.000 1.423 47 H CB 0.256 29.985 29.762 -0.055 0.000 1.425 47 H HN 0.631 nan 8.280 nan 0.000 0.606 48 F N -1.921 118.166 119.950 0.228 0.000 2.745 48 F HA 0.614 5.141 4.527 0.000 0.000 0.316 48 F C -1.753 174.037 175.800 -0.016 0.000 1.155 48 F CA -1.196 56.867 58.000 0.105 0.000 0.937 48 F CB 0.689 39.727 39.000 0.063 0.000 1.361 48 F HN 0.171 nan 8.300 nan 0.000 0.472 49 V N 1.966 122.087 119.914 0.345 0.000 2.569 49 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 49 V C -1.714 174.510 176.094 0.217 0.000 1.044 49 V CA -0.449 61.839 62.300 -0.022 0.000 0.874 49 V CB 1.664 33.103 31.823 -0.639 0.000 1.002 49 V HN 0.727 nan 8.190 nan 0.000 0.424 50 F N 5.239 125.227 119.950 0.064 0.000 2.347 50 F HA 0.662 5.189 4.527 -0.000 0.000 0.366 50 F C -0.731 175.120 175.800 0.085 0.000 1.107 50 F CA -1.844 56.237 58.000 0.135 0.000 1.058 50 F CB 0.789 39.896 39.000 0.178 0.000 1.236 50 F HN 0.469 nan 8.300 nan 0.000 0.456 51 W N 5.614 126.965 121.300 0.086 0.000 2.376 51 W HA 0.476 5.136 4.660 -0.000 0.000 0.322 51 W C -0.077 176.018 176.519 -0.707 0.000 1.160 51 W CA -0.696 56.564 57.345 -0.141 0.000 1.218 51 W CB 0.920 30.503 29.460 0.205 0.000 1.205 51 W HN 0.612 nan 8.180 nan 0.000 0.559 52 C N 6.957 125.822 119.300 -0.724 0.000 2.527 52 C HA 0.283 4.743 4.460 -0.000 0.000 0.396 52 C C -0.274 174.440 174.990 -0.461 0.000 1.289 52 C CA -1.881 56.289 59.018 -1.413 0.000 2.047 52 C CB 0.490 27.756 27.740 -0.791 0.000 2.568 52 C HN 0.594 nan 8.230 nan 0.000 0.573 53 P HA 0.006 nan 4.420 nan 0.000 0.231 53 P C 0.039 177.264 177.300 -0.126 0.000 1.168 53 P CA 1.063 64.075 63.100 -0.148 0.000 0.779 53 P CB 0.056 31.656 31.700 -0.168 0.000 0.844 54 E N 0.679 120.689 120.200 -0.317 0.000 2.338 54 E HA 0.154 4.504 4.350 -0.000 0.000 0.272 54 E C 0.048 176.242 176.600 -0.678 0.000 1.029 54 E CA 0.220 56.290 56.400 -0.550 0.000 0.872 54 E CB 0.261 29.405 29.700 -0.927 0.000 1.015 54 E HN -0.041 nan 8.360 nan 0.000 0.417 55 T N 3.867 118.128 114.554 -0.487 0.000 2.749 55 T HA 0.328 4.678 4.350 -0.000 0.000 0.295 55 T C -0.109 174.333 174.700 -0.429 0.000 0.936 55 T CA -0.202 61.699 62.100 -0.331 0.000 1.060 55 T CB -0.172 68.596 68.868 -0.168 0.000 0.904 55 T HN 0.150 nan 8.240 nan 0.000 0.500 56 F N 5.352 125.297 119.950 -0.008 0.000 2.425 56 F HA 0.445 4.972 4.527 -0.000 0.000 0.331 56 F C -1.491 174.335 175.800 0.042 0.000 1.085 56 F CA -2.369 55.639 58.000 0.013 0.000 1.028 56 F CB 1.135 40.150 39.000 0.026 0.000 1.177 56 F HN 0.353 nan 8.300 nan 0.000 0.487 57 P HA 0.055 nan 4.420 nan 0.000 0.279 57 P C -0.923 176.486 177.300 0.181 0.000 1.282 57 P CA -0.304 62.894 63.100 0.164 0.000 0.788 57 P CB 0.942 32.722 31.700 0.134 0.000 1.139 58 D N -1.483 119.005 120.400 0.147 0.000 2.383 58 D HA 0.327 4.967 4.640 -0.000 0.000 0.248 58 D C 0.597 176.987 176.300 0.151 0.000 1.170 58 D CA 0.699 54.791 54.000 0.153 0.000 0.977 58 D CB -0.069 40.809 40.800 0.129 0.000 1.120 58 D HN 0.667 nan 8.370 nan 0.000 0.481 59 G N 1.153 110.048 108.800 0.158 0.000 2.368 59 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.290 59 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.290 59 G C 0.147 175.140 174.900 0.154 0.000 1.098 59 G CA 0.580 45.778 45.100 0.164 0.000 1.073 59 G HN 0.665 nan 8.290 nan 0.000 0.511 60 I N -2.607 118.042 120.570 0.131 0.000 3.074 60 I HA 0.867 5.037 4.170 -0.000 0.000 0.310 60 I C -0.184 175.977 176.117 0.074 0.000 1.153 60 I CA -2.050 59.317 61.300 0.111 0.000 0.993 60 I CB 2.293 40.347 38.000 0.089 0.000 1.237 60 I HN -0.016 nan 8.210 nan 0.000 0.443 61 I N 3.537 124.163 120.570 0.092 0.000 2.410 61 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 61 I C -0.832 175.354 176.117 0.116 0.000 1.009 61 I CA -0.943 60.406 61.300 0.083 0.000 1.111 61 I CB 2.060 40.117 38.000 0.094 0.000 1.262 61 I HN 0.295 nan 8.210 nan 0.000 0.443 62 V N 5.011 124.997 119.914 0.120 0.000 2.435 62 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 62 V C 0.209 176.549 176.094 0.410 0.000 1.030 62 V CA -0.347 62.087 62.300 0.224 0.000 0.881 62 V CB 1.760 33.694 31.823 0.186 0.000 0.983 62 V HN 0.864 nan 8.190 nan 0.000 0.445 63 T N 1.030 115.884 114.554 0.501 0.000 2.906 63 T HA 0.870 5.220 4.350 -0.000 0.000 0.295 63 T C -1.138 174.045 174.700 0.804 0.000 1.061 63 T CA -0.767 61.625 62.100 0.486 0.000 1.000 63 T CB 2.158 71.176 68.868 0.249 0.000 1.103 63 T HN 1.104 nan 8.240 nan 0.000 0.486 64 W N 0.028 121.525 121.300 0.328 0.000 3.298 64 W HA 0.632 5.292 4.660 -0.000 0.000 0.302 64 W C -2.296 174.410 176.519 0.312 0.000 1.255 64 W CA -0.830 56.757 57.345 0.403 0.000 1.196 64 W CB 0.334 30.149 29.460 0.592 0.000 1.364 64 W HN 0.536 nan 8.180 nan 0.000 0.566 65 D N 2.076 122.724 120.400 0.413 0.000 2.210 65 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 65 D C -1.368 175.151 176.300 0.364 0.000 1.078 65 D CA 0.143 54.278 54.000 0.226 0.000 0.875 65 D CB 1.204 42.102 40.800 0.163 0.000 1.175 65 D HN 0.395 nan 8.370 nan 0.000 0.440 66 F N 1.103 121.091 119.950 0.063 0.000 2.529 66 F HA 0.515 5.042 4.527 -0.000 0.000 0.320 66 F C -1.009 174.797 175.800 0.010 0.000 1.118 66 F CA -0.610 57.418 58.000 0.046 0.000 0.915 66 F CB 1.558 40.641 39.000 0.137 0.000 1.161 66 F HN 0.117 nan 8.300 nan 0.000 0.445 67 S N 7.152 122.253 115.700 -0.999 0.000 2.756 67 S HA 0.411 4.881 4.470 -0.000 0.000 0.303 67 S C -2.974 170.954 174.600 -1.121 0.000 1.135 67 S CA -1.152 56.570 58.200 -0.797 0.000 1.066 67 S CB 1.777 64.714 63.200 -0.439 0.000 1.008 67 S HN 0.417 nan 8.310 nan 0.000 0.482 68 P HA 0.314 nan 4.420 nan 0.000 0.287 68 P C 0.124 177.139 177.300 -0.475 0.000 1.307 68 P CA -0.440 62.118 63.100 -0.904 0.000 0.777 68 P CB 0.749 31.813 31.700 -1.060 0.000 0.883 69 I N 2.002 122.358 120.570 -0.357 0.000 2.810 69 I HA 0.206 4.376 4.170 -0.000 0.000 0.262 69 I C 1.043 177.109 176.117 -0.085 0.000 1.131 69 I CA 1.033 62.225 61.300 -0.180 0.000 1.453 69 I CB -0.521 37.398 38.000 -0.135 0.000 1.161 69 I HN 0.416 nan 8.210 nan 0.000 0.444 70 E N 1.114 121.279 120.200 -0.059 0.000 2.321 70 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 70 E C -1.165 175.488 176.600 0.089 0.000 0.902 70 E CA -0.497 55.917 56.400 0.025 0.000 0.758 70 E CB 1.970 31.689 29.700 0.031 0.000 1.213 70 E HN 0.240 nan 8.360 nan 0.000 0.426 71 Q N 2.429 122.313 119.800 0.140 0.000 2.495 71 Q HA 0.704 5.044 4.340 -0.000 0.000 0.283 71 Q C -2.423 173.625 176.000 0.080 0.000 1.097 71 Q CA -2.120 53.792 55.803 0.182 0.000 0.836 71 Q CB 1.337 30.235 28.738 0.266 0.000 1.426 71 Q HN 0.224 nan 8.270 nan 0.000 0.459 72 P HA 0.434 nan 4.420 nan 0.000 0.270 72 P C -0.661 176.646 177.300 0.012 0.000 1.223 72 P CA 0.231 63.331 63.100 -0.001 0.000 0.785 72 P CB 0.528 32.191 31.700 -0.061 0.000 0.923 73 G N -0.356 108.437 108.800 -0.011 0.000 2.316 73 G HA2 0.458 4.418 3.960 -0.000 0.000 0.296 73 G HA3 0.458 4.418 3.960 -0.000 0.000 0.296 73 G C -2.490 172.413 174.900 0.005 0.000 1.399 73 G CA -0.622 44.474 45.100 -0.005 0.000 0.833 73 G HN 0.691 nan 8.290 nan 0.000 0.565 74 L N -0.710 120.487 121.223 -0.044 0.000 2.472 74 L HA 0.781 5.121 4.340 -0.000 0.000 0.260 74 L C -0.520 176.266 176.870 -0.140 0.000 0.963 74 L CA -0.609 54.176 54.840 -0.091 0.000 0.829 74 L CB 1.751 43.668 42.059 -0.238 0.000 1.348 74 L HN 0.861 nan 8.230 nan 0.000 0.408 78 F N 5.342 125.198 119.950 -0.156 0.000 2.399 78 F HA 0.783 5.310 4.527 -0.000 0.000 0.334 78 F C -0.020 175.947 175.800 0.278 0.000 1.097 78 F CA -0.053 57.977 58.000 0.051 0.000 1.076 78 F CB 1.415 40.343 39.000 -0.121 0.000 1.162 78 F HN 0.389 nan 8.300 nan 0.000 0.495 79 F N -0.103 119.995 119.950 0.248 0.000 2.662 79 F HA 0.682 5.209 4.527 -0.000 0.000 0.312 79 F C 0.082 176.018 175.800 0.227 0.000 1.113 79 F CA -1.666 56.455 58.000 0.202 0.000 0.951 79 F CB 1.423 40.477 39.000 0.091 0.000 1.344 79 F HN 0.617 nan 8.300 nan 0.000 0.462 80 A N 0.055 123.060 122.820 0.308 0.000 2.822 80 A HA 0.131 4.451 4.320 -0.000 0.000 0.287 80 A C 0.172 177.815 177.584 0.099 0.000 1.479 80 A CA 0.622 52.760 52.037 0.168 0.000 0.779 80 A CB -2.258 16.805 19.000 0.105 0.000 1.022 80 A HN 2.186 nan 8.150 nan 0.000 0.532 81 A N -0.665 122.231 122.820 0.125 0.000 2.289 81 A HA 0.925 5.245 4.320 -0.000 0.000 0.298 81 A C 0.555 178.055 177.584 -0.138 0.000 1.208 81 A CA 0.804 52.858 52.037 0.028 0.000 0.845 81 A CB 0.561 19.613 19.000 0.087 0.000 1.125 81 A HN 2.444 nan 8.150 nan 0.000 0.517 82 A N 1.679 124.411 122.820 -0.147 0.000 2.564 82 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 82 A C 0.209 177.692 177.584 -0.169 0.000 1.102 82 A CA -0.130 51.791 52.037 -0.193 0.000 0.660 82 A CB 0.213 19.143 19.000 -0.116 0.000 1.283 82 A HN 2.005 nan 8.150 nan 0.000 0.430 83 G N -0.422 108.274 108.800 -0.174 0.000 2.594 83 G HA2 0.440 4.400 3.960 -0.000 0.000 0.243 83 G HA3 0.440 4.400 3.960 -0.000 0.000 0.243 83 G C 1.054 175.904 174.900 -0.083 0.000 1.229 83 G CA 0.065 45.082 45.100 -0.138 0.000 0.843 83 G HN 1.461 nan 8.290 nan 0.000 0.578 84 I N -1.267 119.264 120.570 -0.065 0.000 2.530 84 I HA -0.071 4.099 4.170 -0.000 0.000 0.257 84 I C 1.916 178.018 176.117 -0.025 0.000 1.179 84 I CA 1.077 62.357 61.300 -0.032 0.000 1.440 84 I CB -0.131 37.855 38.000 -0.024 0.000 1.087 84 I HN 0.341 nan 8.210 nan 0.000 0.440 85 R N 1.332 121.809 120.500 -0.037 0.000 2.427 85 R HA 0.283 4.623 4.340 -0.000 0.000 0.262 85 R C 1.135 177.416 176.300 -0.032 0.000 0.943 85 R CA 0.482 56.565 56.100 -0.028 0.000 1.081 85 R CB 0.674 30.956 30.300 -0.030 0.000 1.166 85 R HN 0.624 nan 8.270 nan 0.000 0.534 86 G N 1.382 110.158 108.800 -0.040 0.000 2.157 86 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 86 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 86 G C -0.249 174.613 174.900 -0.062 0.000 0.979 86 G CA -0.180 44.895 45.100 -0.043 0.000 0.650 86 G HN 0.352 nan 8.290 nan 0.000 0.529 87 E N 0.627 120.779 120.200 -0.079 0.000 2.390 87 E HA 0.438 4.788 4.350 -0.000 0.000 0.261 87 E C 0.342 176.860 176.600 -0.137 0.000 1.076 87 E CA -0.106 56.237 56.400 -0.094 0.000 0.905 87 E CB 0.644 30.286 29.700 -0.096 0.000 0.984 87 E HN 0.399 nan 8.360 nan 0.000 0.427 88 D N 0.954 121.274 120.400 -0.134 0.000 2.455 88 D HA -0.083 4.557 4.640 -0.000 0.000 0.241 88 D C 0.708 176.824 176.300 -0.308 0.000 1.138 88 D CA -0.152 53.738 54.000 -0.183 0.000 0.877 88 D CB 0.583 41.317 40.800 -0.109 0.000 1.187 88 D HN 0.336 nan 8.370 nan 0.000 0.451 89 L N 3.662 124.565 121.223 -0.533 0.000 2.189 89 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 89 L C 0.879 177.201 176.870 -0.913 0.000 1.097 89 L CA 1.627 55.952 54.840 -0.857 0.000 0.764 89 L CB -0.302 40.938 42.059 -1.365 0.000 0.900 89 L HN 0.538 nan 8.230 nan 0.000 0.436 90 F N -1.512 118.294 119.950 -0.239 0.000 2.647 90 F HA 0.241 4.768 4.527 -0.000 0.000 0.300 90 F C 0.883 176.608 175.800 -0.126 0.000 1.106 90 F CA -1.288 56.601 58.000 -0.184 0.000 1.313 90 F CB -0.654 38.247 39.000 -0.165 0.000 1.007 90 F HN -0.060 nan 8.300 nan 0.000 0.536 91 D N 2.178 122.553 120.400 -0.040 0.000 2.458 91 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 91 D C -1.643 174.643 176.300 -0.025 0.000 1.146 91 D CA -1.232 52.749 54.000 -0.031 0.000 0.877 91 D CB 1.704 42.464 40.800 -0.066 0.000 1.176 91 D HN 0.033 nan 8.370 nan 0.000 0.461 92 P HA -0.134 nan 4.420 nan 0.000 0.221 92 P C 1.229 178.514 177.300 -0.025 0.000 1.145 92 P CA 1.011 64.104 63.100 -0.011 0.000 0.795 92 P CB 0.125 31.820 31.700 -0.007 0.000 0.775 93 S N -1.819 113.860 115.700 -0.035 0.000 2.515 93 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 93 S C 0.784 175.351 174.600 -0.055 0.000 0.987 93 S CA 0.259 58.435 58.200 -0.041 0.000 0.936 93 S CB -1.003 62.172 63.200 -0.040 0.000 0.766 93 S HN 0.046 nan 8.310 nan 0.000 0.528 94 L N 1.975 123.156 121.223 -0.070 0.000 2.375 94 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 94 L C 0.687 177.506 176.870 -0.084 0.000 1.107 94 L CA -0.907 53.877 54.840 -0.093 0.000 0.806 94 L CB 0.590 42.567 42.059 -0.136 0.000 1.146 94 L HN 0.086 nan 8.230 nan 0.000 0.447 95 R N 1.699 122.141 120.500 -0.096 0.000 2.698 95 R HA 0.070 4.410 4.340 -0.000 0.000 0.266 95 R C -0.191 176.053 176.300 -0.094 0.000 1.026 95 R CA -0.125 55.921 56.100 -0.089 0.000 1.102 95 R CB 0.220 30.459 30.300 -0.102 0.000 0.978 95 R HN 0.421 nan 8.270 nan 0.000 0.436 96 K N 2.565 122.927 120.400 -0.064 0.000 2.414 96 K HA 0.034 4.354 4.320 -0.000 0.000 0.272 96 K C 0.029 176.586 176.600 -0.072 0.000 0.993 96 K CA 0.542 56.804 56.287 -0.042 0.000 0.964 96 K CB 0.554 33.044 32.500 -0.016 0.000 0.925 96 K HN 0.374 nan 8.250 nan 0.000 0.487 97 R N 0.551 121.028 120.500 -0.039 0.000 2.686 97 R HA 0.209 4.549 4.340 -0.000 0.000 0.286 97 R C 0.097 176.455 176.300 0.097 0.000 0.969 97 R CA -0.526 55.536 56.100 -0.063 0.000 0.898 97 R CB 1.794 32.004 30.300 -0.151 0.000 1.183 97 R HN 0.738 nan 8.270 nan 0.000 0.456 98 T N -2.200 112.435 114.554 0.135 0.000 3.337 98 T HA 0.256 4.606 4.350 -0.000 0.000 0.299 98 T C 1.015 175.879 174.700 0.273 0.000 0.998 98 T CA 0.173 62.384 62.100 0.185 0.000 0.948 98 T CB 0.833 69.769 68.868 0.113 0.000 1.170 98 T HN 0.857 nan 8.240 nan 0.000 0.508 99 G N 1.315 110.382 108.800 0.444 0.000 2.176 99 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 99 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 99 G C 0.118 175.266 174.900 0.413 0.000 0.979 99 G CA 0.022 45.381 45.100 0.430 0.000 0.641 99 G HN 0.722 nan 8.290 nan 0.000 0.530 100 T N 1.123 115.909 114.554 0.387 0.000 2.737 100 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 100 T C 1.016 175.939 174.700 0.372 0.000 0.922 100 T CA -0.062 62.211 62.100 0.289 0.000 1.079 100 T CB 1.222 70.179 68.868 0.149 0.000 0.892 100 T HN 0.265 nan 8.240 nan 0.000 0.514 101 Y N 5.996 126.390 120.300 0.157 0.000 2.096 101 Y HA -0.133 4.417 4.550 -0.000 0.000 0.278 101 Y C -0.883 174.860 175.900 -0.260 0.000 1.192 101 Y CA 1.343 59.493 58.100 0.084 0.000 1.143 101 Y CB -1.531 36.953 38.460 0.040 0.000 0.963 101 Y HN 0.551 nan 8.280 nan 0.000 0.505 102 P HA -0.153 nan 4.420 nan 0.000 0.221 102 P C 1.044 177.982 177.300 -0.603 0.000 1.145 102 P CA 2.186 64.761 63.100 -0.874 0.000 0.795 102 P CB -0.132 31.369 31.700 -0.331 0.000 0.775 103 E N -2.117 117.860 120.200 -0.372 0.000 2.268 103 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 103 E C 1.224 177.451 176.600 -0.621 0.000 0.995 103 E CA 0.994 57.120 56.400 -0.456 0.000 0.836 103 E CB -0.396 29.004 29.700 -0.500 0.000 0.763 103 E HN 0.463 nan 8.360 nan 0.000 0.491 104 Y N -0.705 119.418 120.300 -0.295 0.000 2.441 104 Y HA -0.001 4.549 4.550 -0.000 0.000 0.288 104 Y C 2.191 177.949 175.900 -0.237 0.000 1.118 104 Y CA 1.116 59.078 58.100 -0.229 0.000 1.215 104 Y CB 0.007 38.383 38.460 -0.141 0.000 1.118 104 Y HN 0.231 nan 8.280 nan 0.000 0.547 105 H N -3.819 115.108 119.070 -0.239 0.000 2.592 105 H HA 0.386 4.942 4.556 -0.000 0.000 0.265 105 H C 0.427 175.643 175.328 -0.186 0.000 0.955 105 H CA 0.413 56.304 56.048 -0.262 0.000 1.175 105 H CB 0.039 29.458 29.762 -0.573 0.000 1.433 105 H HN -0.061 nan 8.280 nan 0.000 0.537 106 S N 0.044 115.626 115.700 -0.195 0.000 2.901 106 S HA 0.466 4.936 4.470 -0.000 0.000 0.248 106 S C 0.599 175.117 174.600 -0.137 0.000 1.021 106 S CA -0.272 57.884 58.200 -0.074 0.000 1.090 106 S CB 0.801 63.993 63.200 -0.013 0.000 1.039 106 S HN 0.777 nan 8.310 nan 0.000 0.514 107 G N 1.886 110.590 108.800 -0.159 0.000 3.247 107 G HA2 0.417 4.377 3.960 -0.000 0.000 0.163 107 G HA3 0.417 4.377 3.960 -0.000 0.000 0.163 107 G C -0.511 174.319 174.900 -0.117 0.000 1.206 107 G CA -0.350 44.652 45.100 -0.164 0.000 0.918 107 G HN 0.373 nan 8.290 nan 0.000 0.625 108 D N -0.422 119.898 120.400 -0.134 0.000 2.559 108 D HA 0.190 4.830 4.640 -0.000 0.000 0.234 108 D C 0.564 176.797 176.300 -0.112 0.000 1.226 108 D CA -0.396 53.542 54.000 -0.104 0.000 0.830 108 D CB -0.284 40.456 40.800 -0.101 0.000 1.028 108 D HN 0.553 nan 8.370 nan 0.000 0.492 109 I N -4.116 116.386 120.570 -0.113 0.000 3.002 109 I HA 0.627 4.797 4.170 -0.000 0.000 0.310 109 I C -1.064 175.032 176.117 -0.035 0.000 1.087 109 I CA -1.090 60.146 61.300 -0.106 0.000 1.017 109 I CB 2.191 40.094 38.000 -0.162 0.000 1.226 109 I HN -0.334 nan 8.210 nan 0.000 0.443 110 N N 2.096 120.788 118.700 -0.013 0.000 2.319 110 N HA 0.901 5.641 4.740 -0.000 0.000 0.305 110 N C -1.168 174.388 175.510 0.076 0.000 1.103 110 N CA -0.436 52.643 53.050 0.048 0.000 0.815 110 N CB 2.217 40.732 38.487 0.046 0.000 1.288 110 N HN 1.019 nan 8.380 nan 0.000 0.493 111 A N 0.822 123.724 122.820 0.136 0.000 2.569 111 A HA 0.463 4.783 4.320 -0.000 0.000 0.292 111 A C -1.827 175.847 177.584 0.150 0.000 1.032 111 A CA -0.637 51.498 52.037 0.163 0.000 0.669 111 A CB 0.555 19.757 19.000 0.337 0.000 1.290 111 A HN 0.455 nan 8.150 nan 0.000 0.422 112 L N 1.613 122.754 121.223 -0.136 0.000 2.322 112 L HA 0.717 5.057 4.340 -0.000 0.000 0.279 112 L C -0.322 176.329 176.870 -0.366 0.000 1.036 112 L CA -0.631 53.959 54.840 -0.417 0.000 0.807 112 L CB 1.651 43.067 42.059 -1.072 0.000 1.226 112 L HN 0.953 nan 8.230 nan 0.000 0.433 113 H N 1.748 120.566 119.070 -0.419 0.000 2.877 113 H HA 0.579 5.135 4.556 -0.000 0.000 0.347 113 H C -1.300 173.884 175.328 -0.240 0.000 1.042 113 H CA -0.880 54.892 56.048 -0.459 0.000 1.276 113 H CB 1.760 30.957 29.762 -0.941 0.000 1.681 113 H HN 0.415 nan 8.280 nan 0.000 0.521 114 L N 3.465 124.651 121.223 -0.061 0.000 2.319 114 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 114 L C -0.406 176.386 176.870 -0.130 0.000 1.005 114 L CA -0.596 54.163 54.840 -0.135 0.000 0.828 114 L CB 1.326 43.266 42.059 -0.198 0.000 1.227 114 L HN 0.906 nan 8.230 nan 0.000 0.415 115 S N 3.620 119.237 115.700 -0.138 0.000 2.541 115 S HA 0.664 5.134 4.470 -0.000 0.000 0.283 115 S C -0.765 173.825 174.600 -0.017 0.000 1.196 115 S CA -0.521 57.596 58.200 -0.139 0.000 1.062 115 S CB 1.347 64.456 63.200 -0.152 0.000 1.009 115 S HN 0.560 nan 8.310 nan 0.000 0.502 116 Y N -1.326 118.915 120.300 -0.098 0.000 2.615 116 Y HA 0.696 5.246 4.550 -0.000 0.000 0.341 116 Y C -0.373 175.566 175.900 0.064 0.000 1.089 116 Y CA -2.336 55.748 58.100 -0.025 0.000 1.049 116 Y CB 0.426 38.892 38.460 0.009 0.000 1.296 116 Y HN 0.760 nan 8.280 nan 0.000 0.470 117 F N 1.350 121.327 119.950 0.045 0.000 2.969 117 F HA -0.222 4.305 4.527 0.000 0.000 0.273 117 F C -0.497 175.251 175.800 -0.087 0.000 0.986 117 F CA 0.237 58.241 58.000 0.006 0.000 0.926 117 F CB -0.239 38.825 39.000 0.107 0.000 0.887 117 F HN 0.658 nan 8.300 nan 0.000 0.816 118 R N 2.595 122.973 120.500 -0.202 0.000 2.429 118 R HA 0.309 4.649 4.340 -0.000 0.000 0.302 118 R C 0.433 176.556 176.300 -0.295 0.000 1.268 118 R CA -0.236 55.742 56.100 -0.203 0.000 1.090 118 R CB 0.283 30.506 30.300 -0.127 0.000 1.102 118 R HN 0.242 nan 8.270 nan 0.000 0.522 119 R N 1.869 122.154 120.500 -0.359 0.000 2.668 119 R HA 0.045 4.385 4.340 -0.000 0.000 0.435 119 R C 0.637 176.791 176.300 -0.244 0.000 1.059 119 R CA -0.368 55.516 56.100 -0.360 0.000 1.073 119 R CB 0.495 30.409 30.300 -0.644 0.000 1.401 119 R HN 0.216 nan 8.270 nan 0.000 0.590 120 K N 0.290 120.515 120.400 -0.291 0.000 2.098 120 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 120 K C -0.134 176.154 176.600 -0.520 0.000 1.051 120 K CA 1.436 57.442 56.287 -0.468 0.000 0.957 120 K CB 0.158 32.217 32.500 -0.736 0.000 0.738 120 K HN -0.027 nan 8.250 nan 0.000 0.447 121 Y N -0.858 119.404 120.300 -0.064 0.000 2.528 121 Y HA 0.499 5.049 4.550 0.000 0.000 0.335 121 Y C 1.165 177.042 175.900 -0.039 0.000 1.093 121 Y CA -0.769 57.306 58.100 -0.041 0.000 1.134 121 Y CB 1.473 39.913 38.460 -0.033 0.000 1.253 121 Y HN -0.024 nan 8.280 nan 0.000 0.478 122 A N 0.649 123.562 122.820 0.155 0.000 1.940 122 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 122 A C 2.010 179.632 177.584 0.064 0.000 1.176 122 A CA 2.147 54.228 52.037 0.073 0.000 0.631 122 A CB -0.621 18.414 19.000 0.059 0.000 0.814 122 A HN 0.959 nan 8.150 nan 0.000 0.446 123 E N -0.322 119.927 120.200 0.082 0.000 2.085 123 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 123 E C 1.955 178.598 176.600 0.072 0.000 0.994 123 E CA 1.519 57.955 56.400 0.059 0.000 0.801 123 E CB -0.097 29.625 29.700 0.037 0.000 0.743 123 E HN 0.790 nan 8.360 nan 0.000 0.453 124 E N -0.119 120.131 120.200 0.082 0.000 2.107 124 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 124 E C 2.182 178.777 176.600 -0.008 0.000 0.982 124 E CA 0.562 56.987 56.400 0.042 0.000 0.809 124 E CB -0.028 29.684 29.700 0.019 0.000 0.756 124 E HN 0.161 nan 8.360 nan 0.000 0.459 125 R N 0.502 120.987 120.500 -0.025 0.000 2.189 125 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 125 R C 2.093 178.383 176.300 -0.017 0.000 1.092 125 R CA 0.809 56.871 56.100 -0.063 0.000 0.989 125 R CB -0.084 30.177 30.300 -0.065 0.000 0.876 125 R HN 0.080 nan 8.270 nan 0.000 0.457 126 A N 0.200 123.042 122.820 0.037 0.000 2.119 126 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 126 A C 0.316 178.006 177.584 0.178 0.000 1.152 126 A CA 0.501 52.584 52.037 0.077 0.000 0.708 126 A CB 0.195 19.237 19.000 0.069 0.000 0.805 126 A HN 0.245 nan 8.150 nan 0.000 0.460 127 F N 0.188 120.114 119.950 -0.041 0.000 3.051 127 F HA 0.406 4.933 4.527 0.000 0.000 0.363 127 F C -0.521 175.249 175.800 -0.050 0.000 1.257 127 F CA -0.915 57.062 58.000 -0.039 0.000 1.126 127 F CB 1.003 39.984 39.000 -0.032 0.000 1.476 127 F HN -0.048 nan 8.300 nan 0.000 0.576 128 R N 3.550 123.844 120.500 -0.343 0.000 2.242 128 R HA 0.523 4.863 4.340 -0.000 0.000 0.334 128 R C -0.065 176.037 176.300 -0.331 0.000 1.071 128 R CA -0.004 55.926 56.100 -0.283 0.000 0.922 128 R CB 0.821 30.985 30.300 -0.226 0.000 1.023 128 R HN 0.642 nan 8.270 nan 0.000 0.458 129 T N -1.491 112.944 114.554 -0.199 0.000 2.865 129 T HA 0.514 4.864 4.350 -0.000 0.000 0.294 129 T C -0.390 174.277 174.700 -0.054 0.000 1.119 129 T CA -0.783 61.236 62.100 -0.135 0.000 1.007 129 T CB 1.467 70.287 68.868 -0.080 0.000 1.225 129 T HN 0.473 nan 8.240 nan 0.000 0.515 130 C N 2.111 121.403 119.300 -0.014 0.000 2.379 130 C HA 0.802 5.261 4.460 -0.000 0.000 0.323 130 C C -0.542 174.428 174.990 -0.033 0.000 1.262 130 C CA -0.728 58.305 59.018 0.025 0.000 1.581 130 C CB 0.360 28.185 27.740 0.141 0.000 2.221 130 C HN 0.891 nan 8.230 nan 0.000 0.497 131 N N 2.000 120.653 118.700 -0.078 0.000 2.284 131 N HA 0.648 5.388 4.740 -0.000 0.000 0.300 131 N C -1.161 174.232 175.510 -0.195 0.000 1.047 131 N CA -0.531 52.441 53.050 -0.131 0.000 0.821 131 N CB 1.696 40.106 38.487 -0.129 0.000 1.337 131 N HN 0.574 nan 8.380 nan 0.000 0.482 132 L N 1.887 122.960 121.223 -0.250 0.000 2.287 132 L HA 0.546 4.886 4.340 -0.000 0.000 0.287 132 L C -0.527 176.057 176.870 -0.477 0.000 1.022 132 L CA -0.248 54.402 54.840 -0.317 0.000 0.814 132 L CB 0.391 42.288 42.059 -0.270 0.000 1.217 132 L HN 0.351 nan 8.230 nan 0.000 0.420 133 R N 4.083 124.226 120.500 -0.595 0.000 2.778 133 R HA 0.532 4.872 4.340 -0.000 0.000 0.277 133 R C -1.076 174.816 176.300 -0.679 0.000 0.977 133 R CA -0.918 54.742 56.100 -0.734 0.000 0.950 133 R CB 2.108 31.857 30.300 -0.919 0.000 1.165 133 R HN 0.567 nan 8.270 nan 0.000 0.474 134 K N 1.000 121.141 120.400 -0.432 0.000 2.426 134 K HA 0.406 4.726 4.320 -0.000 0.000 0.254 134 K C -1.120 175.529 176.600 0.081 0.000 0.936 134 K CA -0.225 55.981 56.287 -0.135 0.000 0.801 134 K CB 1.557 34.002 32.500 -0.092 0.000 1.139 134 K HN 0.550 nan 8.250 nan 0.000 0.424 135 S N 1.830 117.668 115.700 0.230 0.000 2.671 135 S HA 0.438 4.908 4.470 -0.000 0.000 0.299 135 S C -0.871 173.833 174.600 0.172 0.000 1.116 135 S CA -0.863 57.473 58.200 0.226 0.000 0.912 135 S CB 1.589 64.971 63.200 0.304 0.000 1.130 135 S HN 0.674 nan 8.310 nan 0.000 0.501 136 R N -0.060 120.517 120.500 0.128 0.000 2.623 136 R HA 0.385 4.725 4.340 -0.000 0.000 0.271 136 R C 1.001 177.353 176.300 0.087 0.000 1.043 136 R CA 1.428 57.586 56.100 0.097 0.000 1.083 136 R CB -0.183 30.154 30.300 0.061 0.000 0.974 136 R HN 1.006 nan 8.270 nan 0.000 0.436 137 G N 3.175 111.960 108.800 -0.025 0.000 2.367 137 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.181 137 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.181 137 G C 0.290 174.843 174.900 -0.579 0.000 1.000 137 G CA -0.155 44.721 45.100 -0.372 0.000 0.693 137 G HN 0.827 nan 8.290 nan 0.000 0.480 138 F N 2.246 121.938 119.950 -0.430 0.000 3.004 138 F HA -0.243 4.284 4.527 -0.000 0.000 0.264 138 F C 0.162 175.655 175.800 -0.512 0.000 0.979 138 F CA 0.174 57.918 58.000 -0.427 0.000 0.896 138 F CB -0.849 37.790 39.000 -0.601 0.000 0.813 138 F HN 0.407 nan 8.300 nan 0.000 0.804 139 H N 2.436 121.308 119.070 -0.330 0.000 2.668 139 H HA 0.260 4.816 4.556 -0.000 0.000 0.303 139 H C 0.021 174.905 175.328 -0.740 0.000 1.074 139 H CA -0.638 55.027 56.048 -0.638 0.000 1.406 139 H CB 1.528 30.658 29.762 -1.052 0.000 1.442 139 H HN 0.271 nan 8.280 nan 0.000 0.482 140 L N 3.249 124.152 121.223 -0.534 0.000 2.385 140 L HA 0.213 4.553 4.340 -0.000 0.000 0.281 140 L C 0.926 177.507 176.870 -0.482 0.000 1.106 140 L CA 0.113 54.660 54.840 -0.488 0.000 0.856 140 L CB 0.285 42.121 42.059 -0.371 0.000 1.186 140 L HN 0.731 nan 8.230 nan 0.000 0.453 141 A N 4.400 126.825 122.820 -0.659 0.000 1.956 141 A HA 0.755 5.075 4.320 -0.000 0.000 0.212 141 A C 0.892 178.052 177.584 -0.706 0.000 1.188 141 A CA 0.824 52.324 52.037 -0.896 0.000 0.675 141 A CB -0.123 17.731 19.000 -1.911 0.000 0.845 141 A HN 0.887 nan 8.150 nan 0.000 0.455 145 A N 0.287 123.060 122.820 -0.078 0.000 2.483 145 A HA 0.535 4.855 4.320 -0.000 0.000 0.238 145 A C -0.073 177.447 177.584 -0.107 0.000 1.070 145 A CA 0.242 52.186 52.037 -0.155 0.000 0.770 145 A CB 0.610 19.511 19.000 -0.166 0.000 1.008 145 A HN 0.644 nan 8.150 nan 0.000 0.497 146 D N 1.660 121.982 120.400 -0.129 0.000 2.392 146 D HA 0.380 5.020 4.640 -0.000 0.000 0.228 146 D C -1.428 174.818 176.300 -0.089 0.000 1.074 146 D CA -1.810 52.146 54.000 -0.074 0.000 0.838 146 D CB 1.293 42.061 40.800 -0.053 0.000 1.067 146 D HN 0.244 nan 8.370 nan 0.000 0.511 147 P HA 0.025 nan 4.420 nan 0.000 0.236 147 P C 0.535 177.777 177.300 -0.095 0.000 1.177 147 P CA 0.014 63.066 63.100 -0.080 0.000 0.773 147 P CB 0.433 32.089 31.700 -0.074 0.000 0.878 148 L N 3.017 124.174 121.223 -0.111 0.000 2.499 148 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 148 L C -1.427 175.430 176.870 -0.022 0.000 1.195 148 L CA -1.474 53.276 54.840 -0.150 0.000 0.882 148 L CB -0.275 41.806 42.059 0.038 0.000 1.133 148 L HN 0.033 nan 8.230 nan 0.000 0.483 149 P HA 0.223 nan 4.420 nan 0.000 0.297 149 P C -0.837 176.570 177.300 0.177 0.000 1.307 149 P CA -0.647 62.491 63.100 0.063 0.000 0.773 149 P CB 0.991 32.735 31.700 0.073 0.000 1.265 150 S N -0.997 114.785 115.700 0.136 0.000 2.603 150 S HA 0.210 4.680 4.470 -0.000 0.000 0.268 150 S C -1.768 172.943 174.600 0.185 0.000 1.317 150 S CA -0.937 57.381 58.200 0.196 0.000 1.012 150 S CB -0.411 62.846 63.200 0.094 0.000 0.926 150 S HN 0.277 nan 8.310 nan 0.000 0.539 151 P HA -0.189 nan 4.420 nan 0.000 0.216 151 P C 1.066 178.402 177.300 0.059 0.000 1.150 151 P CA 1.589 64.736 63.100 0.079 0.000 0.843 151 P CB -0.181 31.547 31.700 0.046 0.000 0.787 152 D N -0.834 119.602 120.400 0.061 0.000 2.182 152 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 152 D C 0.925 177.251 176.300 0.044 0.000 0.986 152 D CA 1.454 55.480 54.000 0.043 0.000 0.847 152 D CB -1.140 39.683 40.800 0.038 0.000 0.942 152 D HN 0.164 nan 8.370 nan 0.000 0.467 153 D N 0.027 120.463 120.400 0.059 0.000 2.369 153 D HA 0.300 4.940 4.640 -0.000 0.000 0.211 153 D C 0.353 176.707 176.300 0.090 0.000 1.077 153 D CA -0.058 53.979 54.000 0.062 0.000 0.842 153 D CB 0.269 41.104 40.800 0.059 0.000 0.947 153 D HN 0.320 nan 8.370 nan 0.000 0.509 154 A N 0.909 123.794 122.820 0.107 0.000 2.483 154 A HA 0.173 4.493 4.320 -0.000 0.000 0.238 154 A C 0.252 177.895 177.584 0.099 0.000 1.070 154 A CA 0.158 52.301 52.037 0.177 0.000 0.770 154 A CB 0.381 19.479 19.000 0.164 0.000 1.008 154 A HN -0.056 nan 8.150 nan 0.000 0.497 155 D N 1.115 121.562 120.400 0.080 0.000 2.749 155 D HA 0.313 4.953 4.640 -0.000 0.000 0.338 155 D C -0.313 175.764 176.300 -0.371 0.000 1.236 155 D CA -0.144 53.790 54.000 -0.109 0.000 0.845 155 D CB -0.072 40.673 40.800 -0.092 0.000 1.080 155 D HN 0.292 nan 8.370 nan 0.000 0.497 156 S N 1.780 117.322 115.700 -0.263 0.000 2.593 156 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 156 S C -1.824 172.609 174.600 -0.278 0.000 1.334 156 S CA -0.784 57.211 58.200 -0.341 0.000 1.015 156 S CB 0.856 63.960 63.200 -0.161 0.000 0.912 156 S HN 0.459 nan 8.310 nan 0.000 0.541 157 P HA 0.400 nan 4.420 nan 0.000 0.280 157 P C -1.537 175.527 177.300 -0.394 0.000 1.272 157 P CA -0.510 62.445 63.100 -0.241 0.000 0.819 157 P CB 0.467 32.103 31.700 -0.106 0.000 1.122 158 Y N -0.509 119.767 120.300 -0.039 0.000 2.387 158 Y HA 0.385 4.935 4.550 -0.000 0.000 0.336 158 Y C 1.421 177.268 175.900 -0.088 0.000 1.067 158 Y CA -0.641 57.437 58.100 -0.038 0.000 1.114 158 Y CB 1.362 39.836 38.460 0.022 0.000 1.208 158 Y HN 0.092 nan 8.280 nan 0.000 0.458 162 L N 5.960 127.275 121.223 0.154 0.000 2.362 162 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 162 L C -1.467 175.412 176.870 0.014 0.000 0.998 162 L CA -0.421 54.494 54.840 0.126 0.000 0.820 162 L CB 1.546 43.622 42.059 0.028 0.000 1.270 162 L HN 0.641 nan 8.230 nan 0.000 0.415 163 I N 4.412 124.971 120.570 -0.019 0.000 2.377 163 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 163 I C -0.647 175.414 176.117 -0.092 0.000 0.987 163 I CA -0.749 60.491 61.300 -0.099 0.000 1.185 163 I CB 1.679 39.542 38.000 -0.228 0.000 1.341 163 I HN 0.516 nan 8.210 nan 0.000 0.455 164 K N 4.689 125.078 120.400 -0.018 0.000 2.579 164 K HA 0.416 4.736 4.320 -0.000 0.000 0.250 164 K C -1.622 175.055 176.600 0.128 0.000 0.952 164 K CA -0.356 55.998 56.287 0.112 0.000 0.857 164 K CB 1.062 33.700 32.500 0.231 0.000 1.123 164 K HN 0.420 nan 8.250 nan 0.000 0.433 165 D N 4.723 125.224 120.400 0.168 0.000 2.330 165 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 165 D C -0.634 175.791 176.300 0.208 0.000 1.306 165 D CA -0.061 54.065 54.000 0.210 0.000 0.956 165 D CB 0.198 41.173 40.800 0.292 0.000 1.261 165 D HN 0.713 nan 8.370 nan 0.000 0.544 166 K N 0.929 121.426 120.400 0.161 0.000 1.791 166 K HA -0.233 4.087 4.320 -0.000 0.000 0.140 166 K C 1.326 177.989 176.600 0.104 0.000 1.312 166 K CA 1.504 57.863 56.287 0.120 0.000 0.382 166 K CB -1.449 31.111 32.500 0.100 0.000 0.635 166 K HN 0.400 nan 8.250 nan 0.000 0.838 167 G N 0.087 108.921 108.800 0.056 0.000 2.509 167 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 167 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 167 G C 0.231 175.117 174.900 -0.025 0.000 1.124 167 G CA 0.793 45.866 45.100 -0.046 0.000 0.776 167 G HN 0.372 nan 8.290 nan 0.000 0.547 168 Y N 0.760 121.049 120.300 -0.018 0.000 2.335 168 Y HA 0.487 5.037 4.550 -0.000 0.000 0.331 168 Y C -0.528 175.442 175.900 0.117 0.000 1.094 168 Y CA -1.104 57.016 58.100 0.034 0.000 1.253 168 Y CB 1.357 39.865 38.460 0.080 0.000 1.203 168 Y HN -0.113 nan 8.280 nan 0.000 0.508 169 V N 6.661 126.291 119.914 -0.474 0.000 2.686 169 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 169 V C -1.068 174.732 176.094 -0.490 0.000 1.065 169 V CA -0.895 61.242 62.300 -0.272 0.000 0.894 169 V CB 1.730 33.673 31.823 0.201 0.000 1.004 169 V HN 0.818 nan 8.190 nan 0.000 0.424 170 H N 4.142 122.959 119.070 -0.422 0.000 2.865 170 H HA 0.596 5.152 4.556 -0.000 0.000 0.362 170 H C -2.353 172.985 175.328 0.018 0.000 1.114 170 H CA -0.513 55.406 56.048 -0.215 0.000 1.208 170 H CB 2.195 31.837 29.762 -0.199 0.000 1.727 170 H HN 0.563 nan 8.280 nan 0.000 0.534 171 F N 3.648 123.336 119.950 -0.438 0.000 2.556 171 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 171 F C -1.181 174.449 175.800 -0.283 0.000 1.106 171 F CA -0.404 57.445 58.000 -0.252 0.000 0.911 171 F CB 1.770 40.651 39.000 -0.197 0.000 1.190 171 F HN 0.502 nan 8.300 nan 0.000 0.448 172 S N 5.862 121.132 115.700 -0.716 0.000 2.569 172 S HA 0.843 5.313 4.470 -0.000 0.000 0.280 172 S C -1.340 172.760 174.600 -0.832 0.000 1.111 172 S CA -0.779 57.051 58.200 -0.617 0.000 0.887 172 S CB 1.851 64.950 63.200 -0.169 0.000 1.095 172 S HN 0.577 nan 8.310 nan 0.000 0.476 173 I N 2.047 122.271 120.570 -0.577 0.000 2.447 173 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 173 I C -0.542 175.456 176.117 -0.199 0.000 1.023 173 I CA -0.673 60.368 61.300 -0.432 0.000 1.083 173 I CB 1.578 39.345 38.000 -0.389 0.000 1.245 173 I HN 0.812 nan 8.210 nan 0.000 0.434 174 N N 4.653 123.273 118.700 -0.133 0.000 2.725 174 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 174 N C 0.872 176.340 175.510 -0.071 0.000 1.103 174 N CA 1.509 54.521 53.050 -0.063 0.000 0.707 174 N CB -0.969 37.525 38.487 0.011 0.000 1.043 174 N HN 1.158 nan 8.380 nan 0.000 0.553 175 G N -1.967 106.774 108.800 -0.098 0.000 2.225 175 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 175 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 175 G C -0.007 174.863 174.900 -0.050 0.000 0.988 175 G CA 0.384 45.446 45.100 -0.063 0.000 0.625 175 G HN 0.587 nan 8.290 nan 0.000 0.527 176 L N 2.789 123.964 121.223 -0.080 0.000 2.313 176 L HA 0.641 4.981 4.340 -0.000 0.000 0.282 176 L C -1.982 174.830 176.870 -0.097 0.000 1.092 176 L CA -2.086 52.713 54.840 -0.067 0.000 0.831 176 L CB 0.638 42.654 42.059 -0.072 0.000 1.159 176 L HN -0.102 nan 8.230 nan 0.000 0.442 177 P HA 0.055 nan 4.420 nan 0.000 0.267 177 P C 0.114 177.332 177.300 -0.135 0.000 1.205 177 P CA 0.036 63.103 63.100 -0.054 0.000 0.765 177 P CB 0.637 32.395 31.700 0.097 0.000 0.828 178 I N 3.004 123.439 120.570 -0.223 0.000 2.947 178 I HA 0.180 4.350 4.170 -0.000 0.000 0.263 178 I C 0.792 176.875 176.117 -0.057 0.000 1.130 178 I CA 0.886 62.113 61.300 -0.123 0.000 1.448 178 I CB -0.758 37.183 38.000 -0.098 0.000 1.222 178 I HN 0.254 nan 8.210 nan 0.000 0.453 179 L N -0.487 120.681 121.223 -0.092 0.000 2.775 179 L HA 0.674 5.014 4.340 -0.000 0.000 0.263 179 L C -1.047 175.754 176.870 -0.114 0.000 1.017 179 L CA -0.836 53.977 54.840 -0.045 0.000 0.891 179 L CB 1.883 43.952 42.059 0.016 0.000 1.482 179 L HN 0.271 nan 8.230 nan 0.000 0.410 180 E N -0.377 119.830 120.200 0.012 0.000 2.412 180 E HA 0.741 5.091 4.350 -0.000 0.000 0.279 180 E C -1.889 174.858 176.600 0.245 0.000 0.984 180 E CA -0.736 55.702 56.400 0.064 0.000 0.788 180 E CB 2.455 32.271 29.700 0.194 0.000 1.277 180 E HN 0.777 nan 8.360 nan 0.000 0.455 184 D N 2.240 122.477 120.400 -0.271 0.000 2.349 184 D HA 0.204 4.844 4.640 -0.000 0.000 0.224 184 D C 1.540 177.783 176.300 -0.096 0.000 1.029 184 D CA 0.802 54.712 54.000 -0.150 0.000 0.879 184 D CB -0.103 40.628 40.800 -0.115 0.000 0.906 184 D HN 0.747 nan 8.370 nan 0.000 0.528 185 G N -0.002 108.750 108.800 -0.079 0.000 2.155 185 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 185 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 185 G C 0.870 175.756 174.900 -0.023 0.000 0.983 185 G CA 0.910 45.993 45.100 -0.027 0.000 0.676 185 G HN 0.885 nan 8.290 nan 0.000 0.528 186 S N -3.099 112.569 115.700 -0.053 0.000 2.744 186 S HA 0.262 4.732 4.470 -0.000 0.000 0.265 186 S C 1.449 175.984 174.600 -0.108 0.000 1.065 186 S CA 1.252 59.417 58.200 -0.058 0.000 1.191 186 S CB 0.427 63.595 63.200 -0.054 0.000 1.150 186 S HN 0.279 nan 8.310 nan 0.000 0.646 187 T N 0.877 115.317 114.554 -0.189 0.000 2.983 187 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 187 T C -0.226 174.183 174.700 -0.486 0.000 1.037 187 T CA 0.844 62.698 62.100 -0.410 0.000 1.142 187 T CB -0.218 68.265 68.868 -0.642 0.000 0.876 187 T HN 0.520 nan 8.240 nan 0.000 0.455 188 Y N 1.108 121.377 120.300 -0.052 0.000 2.634 188 Y HA 0.549 5.099 4.550 -0.000 0.000 0.292 188 Y C 1.027 176.916 175.900 -0.018 0.000 0.996 188 Y CA -0.972 57.028 58.100 -0.168 0.000 1.165 188 Y CB 0.167 38.516 38.460 -0.186 0.000 1.194 188 Y HN 0.340 nan 8.280 nan 0.000 0.585 189 G N 0.772 109.630 108.800 0.097 0.000 2.796 189 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.571 189 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.571 189 G C -2.892 172.061 174.900 0.088 0.000 1.370 189 G CA -1.508 43.648 45.100 0.092 0.000 0.856 189 G HN 0.076 nan 8.290 nan 0.000 0.538 190 P HA 0.311 nan 4.420 nan 0.000 0.266 190 P C 0.594 177.940 177.300 0.077 0.000 1.193 190 P CA -0.419 62.715 63.100 0.057 0.000 0.770 190 P CB 0.578 32.306 31.700 0.048 0.000 0.836 191 V N 4.276 124.224 119.914 0.057 0.000 2.673 191 V HA -0.044 4.076 4.120 -0.000 0.000 0.303 191 V C 0.835 176.976 176.094 0.078 0.000 1.046 191 V CA 0.324 62.663 62.300 0.064 0.000 1.126 191 V CB -0.219 31.621 31.823 0.030 0.000 0.934 191 V HN 0.329 nan 8.190 nan 0.000 0.487 192 L N 4.967 126.250 121.223 0.100 0.000 2.399 192 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 192 L C 1.177 178.104 176.870 0.095 0.000 1.114 192 L CA -0.003 54.891 54.840 0.089 0.000 0.804 192 L CB 1.404 43.514 42.059 0.086 0.000 1.146 192 L HN 0.968 nan 8.230 nan 0.000 0.451 193 T N -1.102 113.505 114.554 0.088 0.000 3.409 193 T HA 0.184 4.534 4.350 -0.000 0.000 0.188 193 T C 0.303 175.075 174.700 0.121 0.000 0.929 193 T CA -0.462 61.699 62.100 0.101 0.000 1.184 193 T CB 0.091 69.007 68.868 0.079 0.000 1.570 193 T HN 0.534 nan 8.240 nan 0.000 0.367 194 K N 0.982 121.441 120.400 0.097 0.000 2.109 194 K HA 0.727 5.047 4.320 -0.000 0.000 0.243 194 K C 0.257 176.913 176.600 0.093 0.000 1.006 194 K CA -0.538 55.814 56.287 0.108 0.000 0.917 194 K CB 1.126 33.670 32.500 0.073 0.000 1.081 194 K HN 0.880 nan 8.250 nan 0.000 0.468 195 G N -0.170 108.693 108.800 0.106 0.000 2.359 195 G HA2 0.104 4.064 3.960 -0.000 0.000 0.293 195 G HA3 0.104 4.064 3.960 -0.000 0.000 0.293 195 G C -1.624 173.351 174.900 0.124 0.000 1.300 195 G CA -1.013 44.124 45.100 0.062 0.000 0.888 195 G HN 0.400 nan 8.290 nan 0.000 0.541 196 K N -0.437 119.993 120.400 0.050 0.000 2.107 196 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 196 K C -0.126 176.725 176.600 0.418 0.000 1.012 196 K CA -0.398 55.980 56.287 0.152 0.000 0.920 196 K CB 1.366 33.800 32.500 -0.110 0.000 1.033 196 K HN 0.452 nan 8.250 nan 0.000 0.478 197 I N 0.199 121.068 120.570 0.498 0.000 2.509 197 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 197 I C 0.232 176.495 176.117 0.243 0.000 1.020 197 I CA -0.602 60.921 61.300 0.372 0.000 1.088 197 I CB 2.260 40.411 38.000 0.252 0.000 1.267 197 I HN 0.623 nan 8.210 nan 0.000 0.430 198 G N 4.645 113.379 108.800 -0.110 0.000 2.619 198 G HA2 0.698 4.658 3.960 -0.000 0.000 0.296 198 G HA3 0.698 4.658 3.960 -0.000 0.000 0.296 198 G C -1.640 172.895 174.900 -0.608 0.000 1.334 198 G CA -0.406 44.362 45.100 -0.554 0.000 0.934 198 G HN 0.317 nan 8.290 nan 0.000 0.476 199 F N 0.836 120.572 119.950 -0.355 0.000 2.375 199 F HA 0.537 5.064 4.527 -0.000 0.000 0.361 199 F C 0.741 176.472 175.800 -0.116 0.000 1.117 199 F CA -0.748 57.118 58.000 -0.222 0.000 1.037 199 F CB 1.897 40.750 39.000 -0.246 0.000 1.192 199 F HN 0.296 nan 8.300 nan 0.000 0.452 200 R N 3.187 123.637 120.500 -0.084 0.000 2.604 200 R HA 0.613 4.953 4.340 -0.000 0.000 0.287 200 R C -0.884 175.197 176.300 -0.364 0.000 0.970 200 R CA -0.314 55.634 56.100 -0.253 0.000 0.946 200 R CB 1.408 31.610 30.300 -0.164 0.000 1.127 200 R HN 0.761 nan 8.270 nan 0.000 0.473 207 A N 1.798 124.600 122.820 -0.030 0.000 2.566 207 A HA 0.847 5.167 4.320 -0.000 0.000 0.292 207 A C -1.391 175.995 177.584 -0.330 0.000 1.112 207 A CA -0.667 51.214 52.037 -0.260 0.000 0.707 207 A CB 1.857 20.731 19.000 -0.209 0.000 1.302 207 A HN 0.222 nan 8.150 nan 0.000 0.409 208 V N 0.955 120.510 119.914 -0.600 0.000 2.604 208 V HA 0.600 4.720 4.120 -0.000 0.000 0.305 208 V C -1.422 174.370 176.094 -0.503 0.000 1.043 208 V CA -0.349 61.634 62.300 -0.528 0.000 0.888 208 V CB 1.282 32.748 31.823 -0.595 0.000 0.995 208 V HN 0.762 nan 8.190 nan 0.000 0.429 209 Y N 3.261 123.519 120.300 -0.070 0.000 2.499 209 Y HA 0.820 5.370 4.550 -0.000 0.000 0.347 209 Y C 0.255 176.202 175.900 0.079 0.000 0.987 209 Y CA -0.893 57.266 58.100 0.098 0.000 1.044 209 Y CB 2.059 40.538 38.460 0.032 0.000 1.245 209 Y HN 0.436 nan 8.280 nan 0.000 0.461 210 R N 0.283 120.988 120.500 0.341 0.000 2.734 210 R HA 0.231 4.571 4.340 -0.000 0.000 0.271 210 R C -1.765 174.744 176.300 0.349 0.000 1.021 210 R CA -0.967 55.296 56.100 0.273 0.000 0.893 210 R CB 1.911 32.317 30.300 0.178 0.000 1.244 210 R HN 0.803 nan 8.270 nan 0.000 0.464 211 D N 1.726 122.304 120.400 0.297 0.000 2.802 211 D HA -0.253 4.387 4.640 -0.000 0.000 0.229 211 D C -0.734 175.841 176.300 0.459 0.000 1.203 211 D CA 1.052 55.235 54.000 0.304 0.000 0.712 211 D CB -0.864 40.071 40.800 0.225 0.000 0.973 211 D HN 0.194 nan 8.370 nan 0.000 0.407 212 F N 0.964 121.121 119.950 0.345 0.000 2.445 212 F HA 0.480 5.007 4.527 -0.000 0.000 0.359 212 F C 0.001 176.040 175.800 0.398 0.000 1.101 212 F CA -1.117 57.157 58.000 0.457 0.000 1.177 212 F CB 0.560 39.853 39.000 0.487 0.000 1.110 212 F HN 0.192 nan 8.300 nan 0.000 0.522 213 A N 5.186 128.072 122.820 0.111 0.000 2.515 213 A HA 0.838 5.158 4.320 -0.000 0.000 0.296 213 A C -1.834 175.687 177.584 -0.104 0.000 1.094 213 A CA -0.726 51.274 52.037 -0.061 0.000 0.718 213 A CB 1.780 20.865 19.000 0.141 0.000 1.307 213 A HN 0.575 nan 8.150 nan 0.000 0.408 214 V N 2.075 121.892 119.914 -0.162 0.000 2.525 214 V HA 0.494 4.614 4.120 -0.000 0.000 0.299 214 V C -0.959 175.069 176.094 -0.110 0.000 1.034 214 V CA -0.366 61.846 62.300 -0.147 0.000 0.863 214 V CB 1.404 32.978 31.823 -0.415 0.000 0.999 214 V HN 1.013 nan 8.190 nan 0.000 0.423 215 H N 1.589 120.680 119.070 0.035 0.000 2.771 215 H HA 0.563 5.119 4.556 -0.000 0.000 0.367 215 H C -0.273 175.104 175.328 0.080 0.000 1.172 215 H CA -0.739 55.350 56.048 0.068 0.000 1.186 215 H CB 1.197 30.999 29.762 0.067 0.000 1.790 215 H HN 0.477 nan 8.280 nan 0.000 0.556 216 Q N 0.657 120.590 119.800 0.222 0.000 2.364 216 Q HA 0.368 4.708 4.340 -0.000 0.000 0.267 216 Q C -0.380 175.732 176.000 0.185 0.000 0.999 216 Q CA -0.241 55.666 55.803 0.174 0.000 0.886 216 Q CB 1.054 29.880 28.738 0.146 0.000 1.243 216 Q HN 0.687 nan 8.270 nan 0.000 0.415 217 A N 2.696 125.629 122.820 0.188 0.000 2.276 217 A HA 0.447 4.767 4.320 -0.000 0.000 0.300 217 A C -0.361 177.389 177.584 0.277 0.000 1.235 217 A CA -0.573 51.613 52.037 0.249 0.000 0.867 217 A CB 0.560 19.702 19.000 0.238 0.000 1.137 217 A HN 0.431 nan 8.150 nan 0.000 0.527 218 V N 4.400 124.469 119.914 0.258 0.000 2.311 218 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 218 V C 0.609 176.685 176.094 -0.030 0.000 1.022 218 V CA -0.525 61.846 62.300 0.118 0.000 0.830 218 V CB 0.917 32.780 31.823 0.066 0.000 1.012 218 V HN 0.946 nan 8.190 nan 0.000 0.452 219 R N 5.027 125.405 120.500 -0.204 0.000 2.298 219 R HA 0.359 4.699 4.340 -0.000 0.000 0.310 219 R C 0.096 176.168 176.300 -0.380 0.000 1.068 219 R CA -0.502 55.193 56.100 -0.675 0.000 0.957 219 R CB 0.479 30.445 30.300 -0.555 0.000 1.003 219 R HN 0.576 nan 8.270 nan 0.000 0.454 220 R N 0.000 120.266 120.500 -0.390 0.000 2.786 220 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 220 R CA 0.000 55.971 56.100 -0.214 0.000 0.921 220 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535