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 1wqs_1_D DATA FIRST_RESID 1 DATA SEQUENCE APPTLWSRVV RFGSGWGFWV SPTVFITTTH VIPTGVREFF GEPIESIAIH DATA SEQUENCE RAGEFTQFRF SRKVRPDLTG MVLEEGCPEG VVcSILIKRD SGELLPLAVR DATA SEQUENCE MGAIASMKIQ GRLVHGQSGM LLTGANAKGM DLGTLPGDCG APYVYKRNND DATA SEQUENCE WVVcGVHAAA TKSGNTVVCA VQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.694 177.584 0.184 0.000 1.274 1 A CA 0.000 52.328 52.037 0.485 0.000 0.836 1 A CB 0.000 19.389 19.000 0.648 0.000 0.831 2 P HA 0.344 nan 4.420 nan 0.000 0.269 2 P C -2.496 174.902 177.300 0.163 0.000 1.209 2 P CA -0.849 62.303 63.100 0.088 0.000 0.776 2 P CB -0.286 31.475 31.700 0.102 0.000 0.876 3 P HA 0.061 nan 4.420 nan 0.000 0.244 3 P C 0.327 177.761 177.300 0.223 0.000 1.723 3 P CA 0.500 63.728 63.100 0.214 0.000 1.110 3 P CB -0.348 31.416 31.700 0.107 0.000 1.972 4 T N 0.523 115.206 114.554 0.214 0.000 3.021 4 T HA -0.009 4.342 4.350 0.002 0.000 0.245 4 T C 1.446 176.211 174.700 0.108 0.000 1.028 4 T CA 0.344 62.518 62.100 0.123 0.000 1.139 4 T CB -0.331 68.590 68.868 0.088 0.000 0.884 4 T HN 0.117 nan 8.240 nan 0.000 0.457 5 L N 0.100 121.368 121.223 0.075 0.000 2.201 5 L HA 0.147 4.488 4.340 0.002 0.000 0.212 5 L C 1.264 178.131 176.870 -0.005 0.000 1.105 5 L CA 1.347 56.127 54.840 -0.099 0.000 0.775 5 L CB -0.729 41.051 42.059 -0.465 0.000 0.913 5 L HN 0.385 nan 8.230 nan 0.000 0.440 6 W N -1.183 120.122 121.300 0.007 0.000 3.047 6 W HA 0.074 4.735 4.660 0.002 0.000 0.250 6 W C 2.577 179.149 176.519 0.090 0.000 1.314 6 W CA 0.709 58.078 57.345 0.040 0.000 1.540 6 W CB -0.582 28.881 29.460 0.005 0.000 1.127 6 W HN 0.299 nan 8.180 nan 0.000 0.679 7 S N 0.433 116.315 115.700 0.303 0.000 2.481 7 S HA -0.063 4.408 4.470 0.002 0.000 0.231 7 S C 1.517 176.243 174.600 0.209 0.000 0.996 7 S CA 0.444 58.770 58.200 0.210 0.000 0.942 7 S CB -0.275 62.994 63.200 0.116 0.000 0.768 7 S HN 0.345 nan 8.310 nan 0.000 0.520 8 R N 0.703 121.311 120.500 0.180 0.000 2.310 8 R HA 0.272 4.614 4.340 0.002 0.000 0.202 8 R C -0.586 175.894 176.300 0.300 0.000 0.933 8 R CA 0.044 56.222 56.100 0.130 0.000 1.054 8 R CB 0.213 30.282 30.300 -0.384 0.000 0.985 8 R HN 0.268 nan 8.270 nan 0.000 0.489 9 V N 2.828 122.993 119.914 0.419 0.000 2.259 9 V HA 0.186 4.307 4.120 0.002 0.000 0.267 9 V C 0.114 176.563 176.094 0.591 0.000 1.051 9 V CA -0.683 61.921 62.300 0.507 0.000 0.830 9 V CB 0.853 32.918 31.823 0.404 0.000 1.080 9 V HN -0.066 nan 8.190 nan 0.000 0.467 10 V N 2.263 122.516 119.914 0.566 0.000 2.966 10 V HA 0.632 4.753 4.120 0.002 0.000 0.317 10 V C 0.330 176.672 176.094 0.413 0.000 1.070 10 V CA -1.364 61.246 62.300 0.516 0.000 1.008 10 V CB 1.444 33.518 31.823 0.418 0.000 1.070 10 V HN 0.724 nan 8.190 nan 0.000 0.457 11 R N 0.513 120.982 120.500 -0.052 0.000 2.774 11 R HA 0.356 4.697 4.340 0.002 0.000 0.269 11 R C -0.729 175.502 176.300 -0.114 0.000 1.068 11 R CA 0.158 55.827 56.100 -0.718 0.000 1.180 11 R CB 0.263 30.188 30.300 -0.625 0.000 1.077 11 R HN 0.771 nan 8.270 nan 0.000 0.513 12 F N 2.156 121.869 119.950 -0.396 0.000 2.523 12 F HA 0.280 4.808 4.527 0.002 0.000 0.395 12 F C -0.023 175.685 175.800 -0.153 0.000 1.359 12 F CA 0.944 58.851 58.000 -0.156 0.000 1.050 12 F CB 0.550 39.541 39.000 -0.015 0.000 1.969 12 F HN 0.801 nan 8.300 nan 0.000 0.470 13 G N 0.606 109.319 108.800 -0.145 0.000 2.637 13 G HA2 -0.220 3.742 3.960 0.002 0.000 0.211 13 G HA3 -0.220 3.742 3.960 0.002 0.000 0.211 13 G C 0.781 175.651 174.900 -0.051 0.000 1.213 13 G CA -0.038 45.016 45.100 -0.077 0.000 1.207 13 G HN 0.209 nan 8.290 nan 0.000 0.559 14 S N 0.536 116.241 115.700 0.007 0.000 2.370 14 S HA 0.179 4.650 4.470 0.002 0.000 0.226 14 S C 1.643 176.262 174.600 0.032 0.000 1.033 14 S CA 2.721 60.947 58.200 0.044 0.000 1.011 14 S CB -0.691 62.557 63.200 0.081 0.000 0.852 14 S HN 1.485 nan 8.310 nan 0.000 0.457 15 G N -1.661 107.133 108.800 -0.010 0.000 3.387 15 G HA2 0.535 4.496 3.960 0.002 0.000 0.194 15 G HA3 0.535 4.496 3.960 0.002 0.000 0.194 15 G C -1.126 173.542 174.900 -0.386 0.000 1.417 15 G CA -0.490 44.599 45.100 -0.018 0.000 0.777 15 G HN 0.417 nan 8.290 nan 0.000 0.721 16 W N -1.773 119.591 121.300 0.108 0.000 3.165 16 W HA 0.745 5.406 4.660 0.002 0.000 0.351 16 W C 0.252 176.737 176.519 -0.056 0.000 1.164 16 W CA -0.008 57.406 57.345 0.115 0.000 1.074 16 W CB 1.353 30.861 29.460 0.079 0.000 1.499 16 W HN 0.884 nan 8.180 nan 0.000 0.600 17 G N -0.189 108.643 108.800 0.053 0.000 2.495 17 G HA2 0.569 4.530 3.960 0.002 0.000 0.294 17 G HA3 0.569 4.530 3.960 0.002 0.000 0.294 17 G C -2.606 171.990 174.900 -0.505 0.000 1.397 17 G CA -0.846 43.870 45.100 -0.640 0.000 0.790 17 G HN 0.569 nan 8.290 nan 0.000 0.486 18 F N -0.073 119.073 119.950 -1.339 0.000 2.607 18 F HA 0.547 5.076 4.527 0.002 0.000 0.322 18 F C -1.238 174.401 175.800 -0.268 0.000 1.176 18 F CA -1.285 56.375 58.000 -0.566 0.000 0.977 18 F CB 1.371 40.182 39.000 -0.313 0.000 1.242 18 F HN 0.537 nan 8.300 nan 0.000 0.465 19 W N 7.428 128.504 121.300 -0.373 0.000 2.655 19 W HA 0.293 4.954 4.660 0.002 0.000 0.333 19 W C 1.034 177.126 176.519 -0.711 0.000 1.382 19 W CA -0.319 56.864 57.345 -0.271 0.000 1.398 19 W CB 1.079 30.425 29.460 -0.189 0.000 1.481 19 W HN 0.516 nan 8.180 nan 0.000 0.526 20 V N 2.133 122.009 119.914 -0.064 0.000 2.725 20 V HA 0.091 4.212 4.120 0.002 0.000 0.247 20 V C 0.650 176.782 176.094 0.063 0.000 1.058 20 V CA 1.365 63.659 62.300 -0.009 0.000 1.080 20 V CB 0.468 32.425 31.823 0.223 0.000 0.713 20 V HN 0.358 nan 8.190 nan 0.000 0.465 21 S N -1.225 114.562 115.700 0.145 0.000 2.794 21 S HA 0.617 5.089 4.470 0.002 0.000 0.299 21 S C -2.412 172.298 174.600 0.183 0.000 1.179 21 S CA -0.271 58.014 58.200 0.142 0.000 0.838 21 S CB 2.033 65.336 63.200 0.172 0.000 1.206 21 S HN 0.224 nan 8.310 nan 0.000 0.523 22 P HA 0.104 nan 4.420 nan 0.000 0.215 22 P C 1.391 178.800 177.300 0.182 0.000 1.144 22 P CA 1.451 64.571 63.100 0.033 0.000 0.874 22 P CB -0.651 31.028 31.700 -0.034 0.000 0.796 23 T N -1.170 113.514 114.554 0.216 0.000 2.720 23 T HA -0.045 4.306 4.350 0.002 0.000 0.268 23 T C 1.043 176.033 174.700 0.484 0.000 1.037 23 T CA 0.980 63.271 62.100 0.319 0.000 1.144 23 T CB -1.472 67.522 68.868 0.209 0.000 0.864 23 T HN -0.130 nan 8.240 nan 0.000 0.444 24 V N 1.708 121.864 119.914 0.405 0.000 2.439 24 V HA 0.662 4.783 4.120 0.002 0.000 0.282 24 V C -0.750 175.629 176.094 0.474 0.000 1.039 24 V CA -1.174 61.360 62.300 0.390 0.000 0.913 24 V CB 0.782 32.763 31.823 0.262 0.000 0.983 24 V HN 0.441 nan 8.190 nan 0.000 0.460 25 F N 5.499 125.499 119.950 0.083 0.000 2.653 25 F HA 0.644 5.172 4.527 0.002 0.000 0.327 25 F C -0.569 175.002 175.800 -0.381 0.000 1.195 25 F CA -0.901 56.987 58.000 -0.185 0.000 0.993 25 F CB 1.044 39.737 39.000 -0.511 0.000 1.259 25 F HN 0.423 nan 8.300 nan 0.000 0.478 26 I N 4.836 125.173 120.570 -0.389 0.000 2.634 26 I HA 0.424 4.595 4.170 0.002 0.000 0.284 26 I C 0.473 175.919 176.117 -1.119 0.000 1.124 26 I CA 0.342 61.279 61.300 -0.606 0.000 1.417 26 I CB 1.219 39.124 38.000 -0.159 0.000 1.396 26 I HN 0.767 nan 8.210 nan 0.000 0.571 27 T N 2.644 116.646 114.554 -0.919 0.000 2.770 27 T HA 0.175 4.526 4.350 0.002 0.000 0.323 27 T C -0.857 173.556 174.700 -0.477 0.000 1.683 27 T CA -0.626 61.019 62.100 -0.757 0.000 1.024 27 T CB 1.529 69.778 68.868 -1.033 0.000 1.557 27 T HN 0.736 nan 8.240 nan 0.000 0.494 28 T N 1.516 115.875 114.554 -0.325 0.000 2.780 28 T HA 0.337 4.688 4.350 0.002 0.000 0.294 28 T C 1.582 176.145 174.700 -0.229 0.000 0.949 28 T CA 0.660 62.628 62.100 -0.220 0.000 1.074 28 T CB 0.457 69.223 68.868 -0.170 0.000 0.910 28 T HN 0.633 nan 8.240 nan 0.000 0.501 29 T N 3.449 117.923 114.554 -0.134 0.000 2.721 29 T HA -0.218 4.134 4.350 0.002 0.000 0.268 29 T C 1.525 176.218 174.700 -0.012 0.000 1.038 29 T CA 2.171 64.235 62.100 -0.061 0.000 1.145 29 T CB -0.596 68.268 68.868 -0.007 0.000 0.858 29 T HN 0.933 nan 8.240 nan 0.000 0.459 30 H N -0.353 118.713 119.070 -0.006 0.000 2.546 30 H HA 0.160 4.718 4.556 0.002 0.000 0.277 30 H C 2.027 177.376 175.328 0.035 0.000 1.004 30 H CA 0.563 56.620 56.048 0.014 0.000 1.231 30 H CB -0.218 29.548 29.762 0.006 0.000 1.382 30 H HN 0.238 nan 8.280 nan 0.000 0.580 31 V N 1.861 121.553 119.914 -0.371 0.000 3.052 31 V HA 0.002 4.123 4.120 0.002 0.000 0.254 31 V C 0.751 176.862 176.094 0.028 0.000 1.100 31 V CA 0.044 62.206 62.300 -0.230 0.000 1.112 31 V CB -0.198 31.416 31.823 -0.350 0.000 0.738 31 V HN 0.210 nan 8.190 nan 0.000 0.469 32 I N 3.476 124.083 120.570 0.062 0.000 2.826 32 I HA 0.101 4.273 4.170 0.002 0.000 0.295 32 I C -1.711 174.499 176.117 0.154 0.000 1.213 32 I CA -2.535 58.881 61.300 0.193 0.000 1.436 32 I CB -0.887 37.210 38.000 0.161 0.000 1.348 32 I HN 0.186 nan 8.210 nan 0.000 0.570 33 P HA 0.022 nan 4.420 nan 0.000 0.275 33 P C 0.054 177.422 177.300 0.114 0.000 1.228 33 P CA -0.291 62.875 63.100 0.109 0.000 0.786 33 P CB 0.274 32.011 31.700 0.062 0.000 0.927 34 T N 1.021 115.621 114.554 0.077 0.000 2.294 34 T HA -0.117 4.234 4.350 0.002 0.000 0.201 34 T C 1.643 176.381 174.700 0.064 0.000 1.146 34 T CA 0.877 63.013 62.100 0.060 0.000 2.461 34 T CB -1.824 67.066 68.868 0.037 0.000 0.998 34 T HN 0.814 nan 8.240 nan 0.000 0.396 35 G N 3.420 112.264 108.800 0.074 0.000 2.408 35 G HA2 -0.374 3.587 3.960 0.002 0.000 0.275 35 G HA3 -0.374 3.587 3.960 0.002 0.000 0.275 35 G C 0.908 175.822 174.900 0.023 0.000 1.069 35 G CA 1.250 46.388 45.100 0.063 0.000 0.678 35 G HN 2.367 nan 8.290 nan 0.000 0.590 36 V N -2.078 117.829 119.914 -0.011 0.000 2.877 36 V HA 0.167 4.289 4.120 0.002 0.000 0.294 36 V C 1.344 177.241 176.094 -0.329 0.000 1.280 36 V CA 1.347 63.570 62.300 -0.128 0.000 1.372 36 V CB -0.248 31.489 31.823 -0.144 0.000 0.867 36 V HN 1.006 nan 8.190 nan 0.000 0.513 37 R N 2.537 122.842 120.500 -0.326 0.000 3.793 37 R HA -0.280 4.061 4.340 0.002 0.000 0.464 37 R C 0.444 176.369 176.300 -0.625 0.000 0.241 37 R CA 2.530 58.389 56.100 -0.402 0.000 1.464 37 R CB -0.997 29.099 30.300 -0.340 0.000 0.954 37 R HN 1.281 nan 8.270 nan 0.000 0.583 38 E N 1.337 121.227 120.200 -0.518 0.000 2.175 38 E HA 0.532 4.884 4.350 0.002 0.000 0.278 38 E C -1.041 175.334 176.600 -0.375 0.000 0.969 38 E CA -0.595 55.567 56.400 -0.396 0.000 0.796 38 E CB 0.989 30.592 29.700 -0.162 0.000 1.104 38 E HN 0.340 nan 8.360 nan 0.000 0.395 39 F N 1.895 121.858 119.950 0.022 0.000 2.574 39 F HA 0.558 5.086 4.527 0.002 0.000 0.313 39 F C -1.088 174.720 175.800 0.013 0.000 1.130 39 F CA -2.513 55.439 58.000 -0.079 0.000 0.936 39 F CB 0.569 39.462 39.000 -0.179 0.000 1.219 39 F HN 0.426 nan 8.300 nan 0.000 0.445 40 F N 1.934 122.055 119.950 0.287 0.000 2.975 40 F HA 0.107 4.635 4.527 0.002 0.000 0.319 40 F C 1.490 177.321 175.800 0.052 0.000 0.976 40 F CA 0.860 58.945 58.000 0.142 0.000 1.072 40 F CB -1.412 37.723 39.000 0.225 0.000 1.165 40 F HN 1.361 nan 8.300 nan 0.000 0.758 41 G N -0.664 108.221 108.800 0.141 0.000 2.205 41 G HA2 -0.342 3.620 3.960 0.002 0.000 0.269 41 G HA3 -0.342 3.620 3.960 0.002 0.000 0.269 41 G C 0.324 175.256 174.900 0.052 0.000 0.977 41 G CA 0.983 46.124 45.100 0.068 0.000 0.652 41 G HN 0.519 nan 8.290 nan 0.000 0.539 42 E N 0.641 120.899 120.200 0.096 0.000 2.250 42 E HA 0.666 5.017 4.350 0.002 0.000 0.265 42 E C -2.169 174.506 176.600 0.125 0.000 1.033 42 E CA -1.897 54.567 56.400 0.106 0.000 0.888 42 E CB 1.913 31.688 29.700 0.125 0.000 1.151 42 E HN 0.231 nan 8.360 nan 0.000 0.412 43 P HA 0.288 nan 4.420 nan 0.000 0.298 43 P C 0.607 177.930 177.300 0.039 0.000 1.334 43 P CA -0.518 62.581 63.100 -0.003 0.000 0.942 43 P CB 1.299 32.983 31.700 -0.025 0.000 1.162 44 I N 1.089 121.629 120.570 -0.049 0.000 2.191 44 I HA -0.334 3.837 4.170 0.002 0.000 0.248 44 I C 2.028 178.164 176.117 0.032 0.000 1.061 44 I CA 2.088 63.381 61.300 -0.010 0.000 1.329 44 I CB -0.006 37.952 38.000 -0.070 0.000 1.024 44 I HN 0.593 nan 8.210 nan 0.000 0.423 45 E N -0.097 120.118 120.200 0.025 0.000 2.358 45 E HA -0.132 4.219 4.350 0.002 0.000 0.195 45 E C 1.944 178.582 176.600 0.063 0.000 1.010 45 E CA 0.961 57.379 56.400 0.029 0.000 0.856 45 E CB 0.120 29.829 29.700 0.015 0.000 0.795 45 E HN 0.502 nan 8.360 nan 0.000 0.504 46 S N 0.367 116.132 115.700 0.109 0.000 2.400 46 S HA -0.102 4.369 4.470 0.002 0.000 0.232 46 S C 0.607 175.317 174.600 0.183 0.000 1.025 46 S CA 0.652 58.949 58.200 0.161 0.000 0.993 46 S CB -0.112 63.243 63.200 0.259 0.000 0.808 46 S HN 0.187 nan 8.310 nan 0.000 0.478 47 I N 1.426 122.093 120.570 0.161 0.000 2.339 47 I HA 0.476 4.648 4.170 0.002 0.000 0.290 47 I C -0.002 176.102 176.117 -0.022 0.000 0.994 47 I CA -0.664 60.679 61.300 0.072 0.000 1.191 47 I CB 1.210 39.253 38.000 0.072 0.000 1.343 47 I HN 0.025 nan 8.210 nan 0.000 0.458 48 A N 7.752 130.536 122.820 -0.061 0.000 2.511 48 A HA 0.542 4.863 4.320 0.002 0.000 0.340 48 A C 0.145 177.681 177.584 -0.080 0.000 1.396 48 A CA -0.624 51.374 52.037 -0.064 0.000 0.887 48 A CB -0.243 18.724 19.000 -0.055 0.000 1.145 48 A HN 0.594 nan 8.150 nan 0.000 0.497 49 I N 3.095 123.570 120.570 -0.158 0.000 3.136 49 I HA -0.125 4.046 4.170 0.002 0.000 0.298 49 I C 0.585 176.711 176.117 0.016 0.000 1.232 49 I CA 1.267 62.437 61.300 -0.217 0.000 1.379 49 I CB -0.706 37.120 38.000 -0.290 0.000 1.411 49 I HN 0.687 nan 8.210 nan 0.000 0.532 50 H N 6.888 125.915 119.070 -0.071 0.000 2.674 50 H HA 0.156 4.713 4.556 0.002 0.000 0.235 50 H C 0.578 175.926 175.328 0.035 0.000 1.330 50 H CA -0.611 55.428 56.048 -0.015 0.000 1.052 50 H CB 0.413 30.175 29.762 0.000 0.000 1.954 50 H HN 0.580 nan 8.280 nan 0.000 0.566 51 R N 1.414 121.882 120.500 -0.054 0.000 2.538 51 R HA 0.117 4.459 4.340 0.002 0.000 0.273 51 R C -1.091 175.173 176.300 -0.061 0.000 0.967 51 R CA 1.007 57.068 56.100 -0.066 0.000 1.101 51 R CB 0.136 30.381 30.300 -0.091 0.000 0.908 51 R HN 0.522 nan 8.270 nan 0.000 0.411 52 A N 3.465 126.290 122.820 0.008 0.000 2.411 52 A HA 0.486 4.807 4.320 0.002 0.000 0.303 52 A C 0.002 177.613 177.584 0.044 0.000 1.038 52 A CA 0.079 52.112 52.037 -0.006 0.000 1.011 52 A CB 0.411 19.381 19.000 -0.050 0.000 1.505 52 A HN 1.242 nan 8.150 nan 0.000 0.380 53 G N 1.753 110.556 108.800 0.006 0.000 2.516 53 G HA2 -0.012 3.949 3.960 0.002 0.000 0.220 53 G HA3 -0.012 3.949 3.960 0.002 0.000 0.220 53 G C 0.571 175.490 174.900 0.032 0.000 1.165 53 G CA 0.876 45.975 45.100 -0.001 0.000 1.013 53 G HN 1.588 nan 8.290 nan 0.000 0.590 54 E N -0.387 119.849 120.200 0.059 0.000 2.479 54 E HA 0.398 4.749 4.350 0.002 0.000 0.193 54 E C 0.575 177.219 176.600 0.073 0.000 1.049 54 E CA -0.260 56.176 56.400 0.060 0.000 0.870 54 E CB 0.015 29.756 29.700 0.068 0.000 0.944 54 E HN 0.418 nan 8.360 nan 0.000 0.492 55 F N 0.496 120.415 119.950 -0.053 0.000 2.379 55 F HA 0.452 4.980 4.527 0.002 0.000 0.332 55 F C -0.574 175.197 175.800 -0.049 0.000 1.096 55 F CA -0.124 57.836 58.000 -0.067 0.000 1.105 55 F CB 1.555 40.516 39.000 -0.065 0.000 1.189 55 F HN -0.276 nan 8.300 nan 0.000 0.515 56 T N 5.590 119.611 114.554 -0.889 0.000 3.011 56 T HA 0.263 4.615 4.350 0.002 0.000 0.303 56 T C -0.670 173.605 174.700 -0.710 0.000 0.997 56 T CA -0.642 61.125 62.100 -0.555 0.000 1.007 56 T CB 1.488 70.226 68.868 -0.217 0.000 1.017 56 T HN 0.602 nan 8.240 nan 0.000 0.443 57 Q N 1.326 120.946 119.800 -0.300 0.000 2.207 57 Q HA 0.750 5.091 4.340 0.002 0.000 0.237 57 Q C -1.302 174.924 176.000 0.378 0.000 0.998 57 Q CA -0.846 54.939 55.803 -0.031 0.000 0.951 57 Q CB 1.298 30.122 28.738 0.144 0.000 1.213 57 Q HN 0.465 nan 8.270 nan 0.000 0.499 58 F N 0.135 120.000 119.950 -0.142 0.000 2.604 58 F HA 0.386 4.915 4.527 0.002 0.000 0.316 58 F C -0.422 175.189 175.800 -0.315 0.000 1.136 58 F CA -0.788 57.034 58.000 -0.297 0.000 0.989 58 F CB 1.609 40.333 39.000 -0.461 0.000 1.258 58 F HN 0.299 nan 8.300 nan 0.000 0.451 59 R N 2.335 122.745 120.500 -0.151 0.000 2.664 59 R HA 0.866 5.207 4.340 0.002 0.000 0.286 59 R C -1.820 174.352 176.300 -0.213 0.000 0.967 59 R CA -0.508 55.538 56.100 -0.090 0.000 0.933 59 R CB 0.993 31.319 30.300 0.044 0.000 1.146 59 R HN 0.351 nan 8.270 nan 0.000 0.468 60 F N 0.134 120.203 119.950 0.199 0.000 2.631 60 F HA 0.485 5.013 4.527 0.002 0.000 0.328 60 F C 1.332 177.198 175.800 0.111 0.000 1.067 60 F CA -1.017 57.081 58.000 0.163 0.000 0.969 60 F CB 1.466 40.583 39.000 0.195 0.000 1.332 60 F HN 0.463 nan 8.300 nan 0.000 0.490 61 S N -0.597 115.262 115.700 0.266 0.000 2.356 61 S HA -0.003 4.468 4.470 0.002 0.000 0.219 61 S C 1.055 175.736 174.600 0.134 0.000 1.036 61 S CA 0.289 58.582 58.200 0.155 0.000 0.965 61 S CB -0.091 63.170 63.200 0.103 0.000 0.864 61 S HN 0.400 nan 8.310 nan 0.000 0.471 62 R N 3.231 123.801 120.500 0.117 0.000 2.633 62 R HA -0.024 4.317 4.340 0.002 0.000 0.357 62 R C -0.566 175.736 176.300 0.003 0.000 0.923 62 R CA 0.384 56.505 56.100 0.035 0.000 1.046 62 R CB -0.486 29.802 30.300 -0.021 0.000 0.924 62 R HN 0.271 nan 8.270 nan 0.000 0.413 63 K N 4.230 124.627 120.400 -0.006 0.000 2.160 63 K HA -0.016 4.306 4.320 0.002 0.000 0.263 63 K C 1.107 177.632 176.600 -0.125 0.000 1.120 63 K CA -0.092 56.177 56.287 -0.031 0.000 1.115 63 K CB 0.307 32.790 32.500 -0.027 0.000 0.971 63 K HN 0.387 nan 8.250 nan 0.000 0.400 64 V N 2.254 122.046 119.914 -0.202 0.000 2.719 64 V HA -0.076 4.045 4.120 0.002 0.000 0.252 64 V C 0.715 176.491 176.094 -0.530 0.000 1.065 64 V CA 0.963 63.018 62.300 -0.408 0.000 1.086 64 V CB -0.337 31.096 31.823 -0.650 0.000 0.700 64 V HN 0.527 nan 8.190 nan 0.000 0.467 65 R N 0.369 120.601 120.500 -0.447 0.000 2.521 65 R HA 0.353 4.694 4.340 0.002 0.000 0.295 65 R C -2.303 173.870 176.300 -0.212 0.000 1.183 65 R CA -1.300 54.553 56.100 -0.412 0.000 0.957 65 R CB 2.262 32.200 30.300 -0.603 0.000 1.171 65 R HN 0.106 nan 8.270 nan 0.000 0.494 66 P HA -0.051 nan 4.420 nan 0.000 0.222 66 P C 0.184 177.440 177.300 -0.074 0.000 1.157 66 P CA 0.698 63.739 63.100 -0.098 0.000 0.816 66 P CB 0.372 32.019 31.700 -0.088 0.000 0.813 67 D N 0.985 121.330 120.400 -0.092 0.000 2.149 67 D HA -0.129 4.512 4.640 0.002 0.000 0.198 67 D C 0.766 177.033 176.300 -0.054 0.000 0.990 67 D CA 0.865 54.824 54.000 -0.067 0.000 0.839 67 D CB -1.095 39.656 40.800 -0.083 0.000 0.948 67 D HN 0.254 nan 8.370 nan 0.000 0.460 68 L N 0.840 122.017 121.223 -0.077 0.000 2.289 68 L HA 0.373 4.715 4.340 0.002 0.000 0.285 68 L C -0.118 176.741 176.870 -0.018 0.000 1.049 68 L CA -0.680 54.131 54.840 -0.049 0.000 0.804 68 L CB 1.414 43.430 42.059 -0.071 0.000 1.195 68 L HN -0.319 nan 8.230 nan 0.000 0.428 69 T N 1.593 116.151 114.554 0.007 0.000 2.727 69 T HA 0.340 4.692 4.350 0.002 0.000 0.298 69 T C 0.826 175.551 174.700 0.042 0.000 0.942 69 T CA -0.517 61.600 62.100 0.028 0.000 0.997 69 T CB 0.989 69.882 68.868 0.041 0.000 0.917 69 T HN 0.816 nan 8.240 nan 0.000 0.487 70 G N 3.674 112.505 108.800 0.052 0.000 2.474 70 G HA2 0.340 4.301 3.960 0.002 0.000 0.233 70 G HA3 0.340 4.301 3.960 0.002 0.000 0.233 70 G C -0.118 174.832 174.900 0.083 0.000 1.278 70 G CA -0.372 44.773 45.100 0.074 0.000 0.861 70 G HN 0.668 nan 8.290 nan 0.000 0.567 71 M N 0.692 120.355 119.600 0.104 0.000 2.654 71 M HA 0.308 4.790 4.480 0.002 0.000 0.310 71 M C 0.182 176.546 176.300 0.106 0.000 1.211 71 M CA -0.981 54.388 55.300 0.115 0.000 0.947 71 M CB 1.987 34.681 32.600 0.156 0.000 1.647 71 M HN 0.171 nan 8.290 nan 0.000 0.481 72 V N 2.499 122.463 119.914 0.083 0.000 2.720 72 V HA -0.056 4.065 4.120 0.002 0.000 0.307 72 V C -0.166 175.974 176.094 0.076 0.000 1.071 72 V CA 0.028 62.363 62.300 0.058 0.000 1.199 72 V CB 0.302 32.136 31.823 0.018 0.000 0.900 72 V HN 0.517 nan 8.190 nan 0.000 0.494 73 L N 6.098 127.364 121.223 0.073 0.000 2.495 73 L HA 0.518 4.859 4.340 0.002 0.000 0.248 73 L C 0.109 176.996 176.870 0.028 0.000 1.229 73 L CA -0.058 54.828 54.840 0.076 0.000 0.942 73 L CB 0.410 42.540 42.059 0.117 0.000 1.242 73 L HN 0.731 nan 8.230 nan 0.000 0.484 74 E N 1.046 121.261 120.200 0.024 0.000 2.371 74 E HA 0.110 4.461 4.350 0.002 0.000 0.257 74 E C 0.390 176.956 176.600 -0.056 0.000 1.134 74 E CA -0.214 56.189 56.400 0.005 0.000 0.919 74 E CB 1.370 31.099 29.700 0.048 0.000 1.025 74 E HN 0.522 nan 8.360 nan 0.000 0.438 75 E N 0.596 120.752 120.200 -0.073 0.000 2.001 75 E HA -0.075 4.276 4.350 0.002 0.000 0.193 75 E C 0.850 177.377 176.600 -0.123 0.000 0.994 75 E CA 0.960 57.278 56.400 -0.137 0.000 0.815 75 E CB 0.017 29.656 29.700 -0.101 0.000 0.770 75 E HN 0.549 nan 8.360 nan 0.000 0.453 76 G N -0.454 108.310 108.800 -0.059 0.000 3.257 76 G HA2 0.443 4.404 3.960 0.002 0.000 0.205 76 G HA3 0.443 4.404 3.960 0.002 0.000 0.205 76 G C -1.036 173.870 174.900 0.010 0.000 1.234 76 G CA -0.040 45.028 45.100 -0.053 0.000 0.918 76 G HN 0.475 nan 8.290 nan 0.000 0.602 77 C N -0.608 118.679 119.300 -0.022 0.000 2.898 77 C HA 0.883 5.345 4.460 0.002 0.000 0.304 77 C C -2.530 172.428 174.990 -0.053 0.000 1.237 77 C CA -1.788 57.214 59.018 -0.027 0.000 1.529 77 C CB 1.528 29.142 27.740 -0.210 0.000 2.021 77 C HN 0.631 nan 8.230 nan 0.000 0.474 78 P HA 0.190 nan 4.420 nan 0.000 0.272 78 P C -0.515 176.748 177.300 -0.061 0.000 1.254 78 P CA 0.227 63.306 63.100 -0.034 0.000 0.795 78 P CB 0.380 32.076 31.700 -0.007 0.000 1.022 79 E N -0.396 119.778 120.200 -0.044 0.000 2.324 79 E HA 0.325 4.676 4.350 0.002 0.000 0.271 79 E C 0.894 177.463 176.600 -0.052 0.000 1.028 79 E CA 0.658 57.029 56.400 -0.048 0.000 0.890 79 E CB 0.016 29.696 29.700 -0.034 0.000 1.004 79 E HN 0.771 nan 8.360 nan 0.000 0.431 80 G N 2.399 111.162 108.800 -0.062 0.000 2.612 80 G HA2 -0.265 3.697 3.960 0.002 0.000 0.200 80 G HA3 -0.265 3.697 3.960 0.002 0.000 0.200 80 G C 0.299 175.155 174.900 -0.074 0.000 1.053 80 G CA -0.167 44.900 45.100 -0.055 0.000 0.707 80 G HN 0.581 nan 8.290 nan 0.000 0.497 81 V N 3.246 123.095 119.914 -0.108 0.000 2.788 81 V HA 0.467 4.588 4.120 0.002 0.000 0.307 81 V C 1.040 177.037 176.094 -0.163 0.000 1.069 81 V CA 0.396 62.603 62.300 -0.155 0.000 1.173 81 V CB 1.356 33.015 31.823 -0.274 0.000 0.925 81 V HN 1.620 nan 8.190 nan 0.000 0.492 82 V N 6.341 126.179 119.914 -0.127 0.000 2.427 82 V HA 0.685 4.806 4.120 0.002 0.000 0.286 82 V C 0.004 176.029 176.094 -0.116 0.000 1.034 82 V CA -0.555 61.685 62.300 -0.100 0.000 0.893 82 V CB 0.702 32.491 31.823 -0.057 0.000 0.982 82 V HN 1.047 nan 8.190 nan 0.000 0.452 83 c N 3.291 121.823 118.600 -0.113 0.000 2.486 83 c HA 0.781 5.352 4.570 0.002 0.000 0.348 83 c C 0.585 174.613 174.090 -0.104 0.000 1.203 83 c CA -0.279 56.010 56.329 -0.066 0.000 1.911 83 c CB 1.997 44.487 42.510 -0.033 0.000 2.340 83 c HN 0.998 nan 8.230 nan 0.000 0.511 84 S N 1.174 116.812 115.700 -0.105 0.000 2.437 84 S HA 0.356 4.828 4.470 0.002 0.000 0.305 84 S C 0.849 175.217 174.600 -0.387 0.000 1.109 84 S CA -0.471 57.607 58.200 -0.203 0.000 1.099 84 S CB 0.798 63.930 63.200 -0.114 0.000 1.004 84 S HN 0.492 nan 8.310 nan 0.000 0.475 85 I N 2.617 122.902 120.570 -0.475 0.000 2.233 85 I HA 0.034 4.205 4.170 0.002 0.000 0.243 85 I C 1.191 177.032 176.117 -0.460 0.000 1.093 85 I CA 0.703 61.627 61.300 -0.627 0.000 1.380 85 I CB -1.153 36.434 38.000 -0.688 0.000 1.067 85 I HN 0.712 nan 8.210 nan 0.000 0.413 86 L N 0.283 121.270 121.223 -0.393 0.000 3.600 86 L HA -0.194 4.147 4.340 0.002 0.000 0.424 86 L C -0.106 176.610 176.870 -0.258 0.000 1.260 86 L CA -0.123 54.403 54.840 -0.522 0.000 0.883 86 L CB -2.442 39.152 42.059 -0.775 0.000 1.895 86 L HN 0.117 nan 8.230 nan 0.000 0.827 87 I N 1.610 122.095 120.570 -0.142 0.000 2.436 87 I HA 0.105 4.277 4.170 0.002 0.000 0.289 87 I C 1.041 177.093 176.117 -0.108 0.000 1.083 87 I CA 0.539 61.724 61.300 -0.192 0.000 1.372 87 I CB 0.576 38.469 38.000 -0.178 0.000 1.408 87 I HN 0.158 nan 8.210 nan 0.000 0.516 88 K N 6.693 126.818 120.400 -0.458 0.000 2.159 88 K HA 0.577 4.898 4.320 0.002 0.000 0.266 88 K C -0.460 175.642 176.600 -0.830 0.000 0.975 88 K CA -0.826 55.102 56.287 -0.599 0.000 0.865 88 K CB 1.985 33.956 32.500 -0.881 0.000 1.087 88 K HN 0.422 nan 8.250 nan 0.000 0.446 89 R N 0.679 120.975 120.500 -0.340 0.000 2.930 89 R HA 0.081 4.423 4.340 0.002 0.000 0.257 89 R C 0.934 177.320 176.300 0.142 0.000 1.107 89 R CA -0.468 55.590 56.100 -0.070 0.000 0.999 89 R CB 0.804 31.064 30.300 -0.067 0.000 1.209 89 R HN 0.685 nan 8.270 nan 0.000 0.486 90 D N -0.136 120.377 120.400 0.188 0.000 2.204 90 D HA -0.199 4.442 4.640 0.002 0.000 0.189 90 D C 0.530 176.893 176.300 0.105 0.000 1.006 90 D CA 1.883 55.981 54.000 0.163 0.000 0.855 90 D CB 0.175 41.043 40.800 0.113 0.000 0.946 90 D HN 0.315 nan 8.370 nan 0.000 0.448 91 S N -1.238 114.495 115.700 0.055 0.000 2.710 91 S HA 0.293 4.764 4.470 0.002 0.000 0.224 91 S C 1.000 175.603 174.600 0.006 0.000 0.948 91 S CA 0.916 59.133 58.200 0.027 0.000 0.949 91 S CB -0.431 62.773 63.200 0.007 0.000 0.778 91 S HN 0.572 nan 8.310 nan 0.000 0.498 92 G N 1.535 110.343 108.800 0.013 0.000 2.198 92 G HA2 -0.227 3.734 3.960 0.002 0.000 0.260 92 G HA3 -0.227 3.734 3.960 0.002 0.000 0.260 92 G C -0.354 174.482 174.900 -0.106 0.000 1.025 92 G CA 0.108 45.190 45.100 -0.030 0.000 0.769 92 G HN 0.617 nan 8.290 nan 0.000 0.507 93 E N -0.491 119.644 120.200 -0.109 0.000 2.229 93 E HA 0.487 4.838 4.350 0.002 0.000 0.283 93 E C 0.047 176.505 176.600 -0.237 0.000 1.030 93 E CA -0.746 55.567 56.400 -0.145 0.000 0.836 93 E CB 1.082 30.728 29.700 -0.091 0.000 1.068 93 E HN 0.151 nan 8.360 nan 0.000 0.401 94 L N 3.092 124.087 121.223 -0.379 0.000 2.334 94 L HA 0.336 4.677 4.340 0.002 0.000 0.277 94 L C -0.397 176.351 176.870 -0.205 0.000 1.075 94 L CA -0.410 54.038 54.840 -0.654 0.000 0.804 94 L CB 0.815 41.829 42.059 -1.741 0.000 1.174 94 L HN 0.432 nan 8.230 nan 0.000 0.438 95 L N 5.162 126.438 121.223 0.088 0.000 2.457 95 L HA 0.529 4.870 4.340 0.002 0.000 0.259 95 L C -2.570 174.386 176.870 0.144 0.000 1.377 95 L CA -1.201 53.686 54.840 0.079 0.000 0.887 95 L CB 1.184 43.232 42.059 -0.018 0.000 1.085 95 L HN 0.317 nan 8.230 nan 0.000 0.509 96 P HA 0.314 nan 4.420 nan 0.000 0.287 96 P C -0.838 176.447 177.300 -0.024 0.000 1.307 96 P CA 0.095 63.233 63.100 0.063 0.000 0.777 96 P CB 0.991 32.751 31.700 0.100 0.000 0.883 97 L N 2.460 123.618 121.223 -0.108 0.000 2.334 97 L HA 0.787 5.128 4.340 0.002 0.000 0.270 97 L C 0.591 177.375 176.870 -0.143 0.000 1.018 97 L CA -1.128 53.645 54.840 -0.111 0.000 0.811 97 L CB 1.731 43.714 42.059 -0.127 0.000 1.271 97 L HN 0.283 nan 8.230 nan 0.000 0.443 98 A N 1.387 124.145 122.820 -0.103 0.000 2.324 98 A HA 0.781 5.103 4.320 0.002 0.000 0.330 98 A C -0.841 176.684 177.584 -0.098 0.000 1.165 98 A CA -0.478 51.500 52.037 -0.098 0.000 0.813 98 A CB 1.338 20.305 19.000 -0.056 0.000 1.197 98 A HN 0.402 nan 8.150 nan 0.000 0.484 99 V N 2.015 121.868 119.914 -0.102 0.000 2.398 99 V HA 0.387 4.508 4.120 0.002 0.000 0.282 99 V C 0.120 176.188 176.094 -0.044 0.000 1.014 99 V CA -0.613 61.648 62.300 -0.065 0.000 0.838 99 V CB 0.837 32.619 31.823 -0.068 0.000 1.018 99 V HN 0.969 nan 8.190 nan 0.000 0.432 100 R N 5.017 125.495 120.500 -0.037 0.000 2.351 100 R HA 0.368 4.710 4.340 0.002 0.000 0.318 100 R C -0.001 176.283 176.300 -0.027 0.000 1.055 100 R CA -0.389 55.687 56.100 -0.039 0.000 0.968 100 R CB 0.428 30.709 30.300 -0.031 0.000 0.974 100 R HN 0.563 nan 8.270 nan 0.000 0.439 101 M N 2.975 122.552 119.600 -0.038 0.000 2.242 101 M HA 0.290 4.771 4.480 0.002 0.000 0.344 101 M C 0.765 177.044 176.300 -0.036 0.000 1.140 101 M CA -0.003 55.279 55.300 -0.029 0.000 1.160 101 M CB 1.222 33.789 32.600 -0.055 0.000 1.491 101 M HN 0.870 nan 8.290 nan 0.000 0.459 102 G N 0.507 109.288 108.800 -0.032 0.000 3.247 102 G HA2 0.775 4.736 3.960 0.002 0.000 0.226 102 G HA3 0.775 4.736 3.960 0.002 0.000 0.226 102 G C -0.869 174.003 174.900 -0.047 0.000 1.220 102 G CA -0.239 44.838 45.100 -0.037 0.000 0.875 102 G HN 0.858 nan 8.290 nan 0.000 0.606 103 A N -0.459 122.333 122.820 -0.047 0.000 2.325 103 A HA 0.459 4.780 4.320 0.002 0.000 0.260 103 A C 0.882 178.419 177.584 -0.078 0.000 1.133 103 A CA 0.239 52.243 52.037 -0.054 0.000 0.801 103 A CB -0.099 18.871 19.000 -0.050 0.000 1.092 103 A HN 1.136 nan 8.150 nan 0.000 0.504 104 I N -2.038 118.478 120.570 -0.089 0.000 3.626 104 I HA 0.503 4.674 4.170 0.002 0.000 0.345 104 I C 0.702 176.658 176.117 -0.268 0.000 1.502 104 I CA -0.140 61.074 61.300 -0.144 0.000 1.135 104 I CB -1.797 36.162 38.000 -0.069 0.000 1.456 104 I HN 0.494 nan 8.210 nan 0.000 0.460 105 A N 1.740 124.427 122.820 -0.221 0.000 2.245 105 A HA 0.556 4.877 4.320 0.002 0.000 0.279 105 A C 0.535 177.861 177.584 -0.430 0.000 1.290 105 A CA -0.017 51.873 52.037 -0.244 0.000 0.819 105 A CB -0.185 18.735 19.000 -0.135 0.000 1.173 105 A HN 0.582 nan 8.150 nan 0.000 0.508 106 S N 0.241 115.788 115.700 -0.254 0.000 2.552 106 S HA 0.610 5.082 4.470 0.002 0.000 0.314 106 S C -0.213 174.332 174.600 -0.091 0.000 1.099 106 S CA -0.684 57.412 58.200 -0.173 0.000 1.070 106 S CB 1.064 64.258 63.200 -0.010 0.000 0.998 106 S HN 0.554 nan 8.310 nan 0.000 0.474 107 M N 1.758 121.314 119.600 -0.073 0.000 2.872 107 M HA 0.604 5.086 4.480 0.002 0.000 0.290 107 M C -0.146 176.137 176.300 -0.029 0.000 1.180 107 M CA -1.092 54.181 55.300 -0.045 0.000 0.839 107 M CB 0.600 33.175 32.600 -0.041 0.000 1.667 107 M HN 0.438 nan 8.290 nan 0.000 0.512 108 K N 0.281 120.668 120.400 -0.021 0.000 2.514 108 K HA 0.305 4.627 4.320 0.002 0.000 0.207 108 K C 0.934 177.524 176.600 -0.017 0.000 1.035 108 K CA -0.272 56.006 56.287 -0.016 0.000 1.113 108 K CB -0.766 31.727 32.500 -0.011 0.000 0.846 108 K HN 0.614 nan 8.250 nan 0.000 0.491 109 I N 0.288 120.848 120.570 -0.017 0.000 3.128 109 I HA -0.494 3.678 4.170 0.002 0.000 0.208 109 I C 1.485 177.596 176.117 -0.010 0.000 0.807 109 I CA 2.055 63.348 61.300 -0.011 0.000 1.159 109 I CB -1.141 36.848 38.000 -0.017 0.000 0.912 109 I HN 0.448 nan 8.210 nan 0.000 0.348 110 Q N -0.721 119.069 119.800 -0.018 0.000 3.074 110 Q HA 0.333 4.674 4.340 0.002 0.000 0.231 110 Q C 1.598 177.589 176.000 -0.016 0.000 1.167 110 Q CA 0.767 56.560 55.803 -0.015 0.000 0.313 110 Q CB -0.361 28.363 28.738 -0.024 0.000 5.795 110 Q HN 0.478 nan 8.270 nan 0.000 0.323 111 G N 0.685 109.473 108.800 -0.020 0.000 3.523 111 G HA2 0.161 4.122 3.960 0.002 0.000 0.270 111 G HA3 0.161 4.122 3.960 0.002 0.000 0.270 111 G C 0.209 175.096 174.900 -0.022 0.000 1.134 111 G CA -0.051 45.039 45.100 -0.017 0.000 0.825 111 G HN -0.132 nan 8.290 nan 0.000 0.534 112 R N -0.349 120.134 120.500 -0.028 0.000 2.795 112 R HA 0.435 4.776 4.340 0.002 0.000 0.275 112 R C -1.458 174.828 176.300 -0.023 0.000 0.981 112 R CA -1.051 55.031 56.100 -0.031 0.000 0.917 112 R CB 1.978 32.246 30.300 -0.054 0.000 1.202 112 R HN 0.146 nan 8.270 nan 0.000 0.469 113 L N 2.169 123.384 121.223 -0.013 0.000 2.255 113 L HA 0.441 4.782 4.340 0.002 0.000 0.289 113 L C -1.116 175.760 176.870 0.009 0.000 1.046 113 L CA -0.297 54.542 54.840 -0.001 0.000 0.816 113 L CB 1.148 43.212 42.059 0.007 0.000 1.197 113 L HN 0.233 nan 8.230 nan 0.000 0.427 114 V N 5.224 125.141 119.914 0.004 0.000 2.444 114 V HA 0.378 4.499 4.120 0.002 0.000 0.294 114 V C -0.549 175.558 176.094 0.023 0.000 1.022 114 V CA -0.635 61.673 62.300 0.013 0.000 0.850 114 V CB 1.190 33.003 31.823 -0.017 0.000 0.992 114 V HN 0.718 nan 8.190 nan 0.000 0.426 115 H N 3.170 122.226 119.070 -0.023 0.000 2.472 115 H HA 0.865 5.422 4.556 0.002 0.000 0.338 115 H C 0.042 175.349 175.328 -0.036 0.000 1.133 115 H CA 0.543 56.575 56.048 -0.027 0.000 1.216 115 H CB 1.980 31.729 29.762 -0.022 0.000 1.497 115 H HN 0.874 nan 8.280 nan 0.000 0.500 116 G N 2.934 111.689 108.800 -0.074 0.000 2.333 116 G HA2 0.103 4.064 3.960 0.002 0.000 0.288 116 G HA3 0.103 4.064 3.960 0.002 0.000 0.288 116 G C -1.661 173.145 174.900 -0.156 0.000 1.286 116 G CA -0.678 44.417 45.100 -0.009 0.000 0.865 116 G HN 0.741 nan 8.290 nan 0.000 0.506 117 Q N 0.177 119.901 119.800 -0.127 0.000 2.307 117 Q HA 0.639 4.980 4.340 0.002 0.000 0.262 117 Q C 0.344 176.282 176.000 -0.103 0.000 0.961 117 Q CA -0.256 55.473 55.803 -0.124 0.000 0.882 117 Q CB 1.441 30.116 28.738 -0.105 0.000 1.264 117 Q HN 0.955 nan 8.270 nan 0.000 0.446 118 S N 2.134 117.786 115.700 -0.079 0.000 2.584 118 S HA 0.768 5.239 4.470 0.002 0.000 0.270 118 S C 0.310 174.905 174.600 -0.008 0.000 1.346 118 S CA 0.002 58.180 58.200 -0.036 0.000 1.018 118 S CB 1.222 64.396 63.200 -0.043 0.000 0.899 118 S HN 0.919 nan 8.310 nan 0.000 0.542 119 G N 0.196 109.013 108.800 0.029 0.000 2.667 119 G HA2 0.545 4.507 3.960 0.002 0.000 0.294 119 G HA3 0.545 4.507 3.960 0.002 0.000 0.294 119 G C -1.548 173.379 174.900 0.045 0.000 1.467 119 G CA -1.019 44.110 45.100 0.048 0.000 0.852 119 G HN 0.676 nan 8.290 nan 0.000 0.521 120 M N 0.894 120.507 119.600 0.021 0.000 2.393 120 M HA 0.455 4.936 4.480 0.002 0.000 0.316 120 M C -0.702 175.594 176.300 -0.006 0.000 1.087 120 M CA -0.847 54.459 55.300 0.009 0.000 0.937 120 M CB 2.272 34.871 32.600 -0.002 0.000 1.668 120 M HN 0.337 nan 8.290 nan 0.000 0.438 121 L N 2.435 123.651 121.223 -0.011 0.000 2.397 121 L HA 0.151 4.492 4.340 0.002 0.000 0.271 121 L C 0.651 177.505 176.870 -0.027 0.000 1.148 121 L CA 0.444 55.265 54.840 -0.032 0.000 0.825 121 L CB 0.933 42.971 42.059 -0.034 0.000 1.117 121 L HN 0.717 nan 8.230 nan 0.000 0.456 122 L N 1.488 122.691 121.223 -0.034 0.000 2.554 122 L HA -0.024 4.317 4.340 0.002 0.000 0.226 122 L C 1.985 178.841 176.870 -0.023 0.000 1.137 122 L CA 1.010 55.834 54.840 -0.027 0.000 0.863 122 L CB -0.520 41.522 42.059 -0.029 0.000 0.985 122 L HN 0.944 nan 8.230 nan 0.000 0.451 123 T N -3.946 110.592 114.554 -0.026 0.000 3.100 123 T HA 0.511 4.862 4.350 0.002 0.000 0.253 123 T C 0.997 175.687 174.700 -0.016 0.000 1.118 123 T CA 0.378 62.466 62.100 -0.021 0.000 1.058 123 T CB 0.245 69.097 68.868 -0.026 0.000 0.953 123 T HN 0.385 nan 8.240 nan 0.000 0.515 124 G N 0.571 109.362 108.800 -0.015 0.000 2.217 124 G HA2 0.373 4.334 3.960 0.002 0.000 0.173 124 G HA3 0.373 4.334 3.960 0.002 0.000 0.173 124 G C 0.227 175.123 174.900 -0.006 0.000 1.324 124 G CA -0.176 44.918 45.100 -0.010 0.000 1.225 124 G HN 1.008 nan 8.290 nan 0.000 0.494 125 A N -0.623 122.195 122.820 -0.004 0.000 2.701 125 A HA 0.548 4.870 4.320 0.002 0.000 0.241 125 A C 0.255 177.839 177.584 0.001 0.000 1.231 125 A CA 1.133 53.170 52.037 -0.001 0.000 1.003 125 A CB 0.229 19.228 19.000 -0.002 0.000 1.281 125 A HN 1.111 nan 8.150 nan 0.000 0.600 126 N N 0.827 119.527 118.700 -0.001 0.000 2.540 126 N HA 0.507 5.249 4.740 0.002 0.000 0.275 126 N C -1.215 174.295 175.510 -0.001 0.000 1.053 126 N CA 0.350 53.400 53.050 0.001 0.000 0.876 126 N CB 1.693 40.180 38.487 -0.000 0.000 1.284 126 N HN 0.170 nan 8.380 nan 0.000 0.518 127 A N 3.832 126.653 122.820 0.002 0.000 2.802 127 A HA 0.238 4.560 4.320 0.002 0.000 0.344 127 A C 0.893 178.481 177.584 0.007 0.000 1.215 127 A CA -0.554 51.485 52.037 0.002 0.000 0.821 127 A CB 0.746 19.748 19.000 0.003 0.000 1.099 127 A HN 0.689 nan 8.150 nan 0.000 0.479 128 K N 1.817 122.221 120.400 0.006 0.000 1.975 128 K HA 0.182 4.503 4.320 0.002 0.000 0.210 128 K C 1.259 177.866 176.600 0.011 0.000 1.041 128 K CA 2.206 58.498 56.287 0.008 0.000 0.942 128 K CB -0.345 32.159 32.500 0.007 0.000 0.729 128 K HN 0.596 nan 8.250 nan 0.000 0.439 129 G N -0.674 108.132 108.800 0.009 0.000 3.310 129 G HA2 0.343 4.304 3.960 0.002 0.000 0.176 129 G HA3 0.343 4.304 3.960 0.002 0.000 0.176 129 G C -0.872 174.034 174.900 0.010 0.000 1.307 129 G CA -0.558 44.550 45.100 0.012 0.000 0.935 129 G HN 0.185 nan 8.290 nan 0.000 0.628 130 M N 1.698 121.304 119.600 0.009 0.000 2.409 130 M HA 0.251 4.732 4.480 0.002 0.000 0.376 130 M C -0.367 175.932 176.300 -0.001 0.000 1.631 130 M CA 0.845 56.147 55.300 0.003 0.000 0.987 130 M CB 0.082 32.682 32.600 0.001 0.000 2.090 130 M HN 0.492 nan 8.290 nan 0.000 0.474 131 D N 1.204 121.601 120.400 -0.005 0.000 4.040 131 D HA 0.521 5.162 4.640 0.002 0.000 0.290 131 D C -0.987 175.305 176.300 -0.014 0.000 1.566 131 D CA -0.514 53.482 54.000 -0.007 0.000 0.985 131 D CB 0.826 41.624 40.800 -0.003 0.000 1.379 131 D HN 0.293 nan 8.370 nan 0.000 0.655 132 L N 1.059 122.272 121.223 -0.017 0.000 3.083 132 L HA 0.692 5.034 4.340 0.002 0.000 0.286 132 L C 0.023 176.875 176.870 -0.031 0.000 1.307 132 L CA 0.024 54.850 54.840 -0.024 0.000 0.897 132 L CB 0.124 42.172 42.059 -0.019 0.000 1.306 132 L HN 0.442 nan 8.230 nan 0.000 0.569 133 G N -0.934 107.846 108.800 -0.033 0.000 2.682 133 G HA2 0.559 4.520 3.960 0.002 0.000 0.290 133 G HA3 0.559 4.520 3.960 0.002 0.000 0.290 133 G C -0.412 174.458 174.900 -0.050 0.000 1.425 133 G CA -0.181 44.897 45.100 -0.037 0.000 0.807 133 G HN 0.080 nan 8.290 nan 0.000 0.482 134 T N -1.595 112.923 114.554 -0.059 0.000 2.754 134 T HA 0.737 5.088 4.350 0.002 0.000 0.286 134 T C 0.121 174.833 174.700 0.020 0.000 0.997 134 T CA -0.373 61.681 62.100 -0.076 0.000 0.982 134 T CB 1.000 69.776 68.868 -0.154 0.000 1.027 134 T HN 0.457 nan 8.240 nan 0.000 0.529 135 L N 0.257 121.520 121.223 0.067 0.000 2.479 135 L HA 0.360 4.702 4.340 0.002 0.000 0.255 135 L C -1.781 175.187 176.870 0.162 0.000 1.026 135 L CA -2.584 52.316 54.840 0.100 0.000 0.842 135 L CB 2.536 44.639 42.059 0.074 0.000 1.444 135 L HN 0.390 nan 8.230 nan 0.000 0.409 136 P HA -0.167 nan 4.420 nan 0.000 0.215 136 P C 1.256 178.680 177.300 0.207 0.000 1.163 136 P CA 1.646 64.839 63.100 0.156 0.000 0.894 136 P CB 0.114 31.882 31.700 0.113 0.000 0.791 137 G N -0.875 108.049 108.800 0.205 0.000 2.653 137 G HA2 -0.183 3.778 3.960 0.002 0.000 0.212 137 G HA3 -0.183 3.778 3.960 0.002 0.000 0.212 137 G C 0.618 175.754 174.900 0.395 0.000 1.138 137 G CA 0.464 45.729 45.100 0.275 0.000 0.782 137 G HN 0.222 nan 8.290 nan 0.000 0.535 138 D N -0.404 120.187 120.400 0.317 0.000 2.340 138 D HA 0.088 4.729 4.640 0.002 0.000 0.220 138 D C 1.169 177.714 176.300 0.410 0.000 1.039 138 D CA -0.176 53.995 54.000 0.285 0.000 0.866 138 D CB -0.014 40.858 40.800 0.119 0.000 0.913 138 D HN 0.188 nan 8.370 nan 0.000 0.523 139 C N -0.041 119.499 119.300 0.400 0.000 2.689 139 C HA 0.522 4.984 4.460 0.002 0.000 0.409 139 C C 2.022 177.156 174.990 0.239 0.000 1.293 139 C CA 0.471 59.669 59.018 0.300 0.000 2.136 139 C CB 0.340 28.162 27.740 0.136 0.000 2.719 139 C HN 0.640 nan 8.230 nan 0.000 0.644 140 G N 0.667 109.548 108.800 0.135 0.000 2.493 140 G HA2 0.014 3.976 3.960 0.002 0.000 0.206 140 G HA3 0.014 3.976 3.960 0.002 0.000 0.206 140 G C 0.405 175.354 174.900 0.081 0.000 1.109 140 G CA 0.121 45.255 45.100 0.056 0.000 0.689 140 G HN 1.656 nan 8.290 nan 0.000 0.516 141 A N 3.419 126.339 122.820 0.166 0.000 2.608 141 A HA 0.467 4.788 4.320 0.002 0.000 0.239 141 A C -0.983 176.598 177.584 -0.005 0.000 1.018 141 A CA 0.984 53.038 52.037 0.029 0.000 0.766 141 A CB -0.264 18.711 19.000 -0.040 0.000 0.928 141 A HN 0.564 nan 8.150 nan 0.000 0.512 142 P HA 0.222 nan 4.420 nan 0.000 0.274 142 P C -1.147 176.074 177.300 -0.131 0.000 1.231 142 P CA 0.221 63.108 63.100 -0.355 0.000 0.790 142 P CB 0.403 31.404 31.700 -1.165 0.000 0.951 143 Y N 0.727 120.849 120.300 -0.297 0.000 2.335 143 Y HA 0.398 4.949 4.550 0.002 0.000 0.338 143 Y C 0.961 176.777 175.900 -0.140 0.000 0.977 143 Y CA -0.834 57.158 58.100 -0.179 0.000 1.114 143 Y CB 1.872 40.276 38.460 -0.094 0.000 1.182 143 Y HN 0.210 nan 8.280 nan 0.000 0.463 144 V N 1.163 121.068 119.914 -0.016 0.000 3.145 144 V HA 0.801 4.922 4.120 0.002 0.000 0.311 144 V C -1.245 175.087 176.094 0.397 0.000 1.238 144 V CA -1.376 60.970 62.300 0.077 0.000 1.066 144 V CB 2.254 33.930 31.823 -0.244 0.000 1.144 144 V HN 0.794 nan 8.190 nan 0.000 0.465 145 Y N -2.154 118.371 120.300 0.374 0.000 2.739 145 Y HA 0.437 4.988 4.550 0.003 0.000 0.377 145 Y C -1.645 174.427 175.900 0.286 0.000 1.209 145 Y CA -1.192 57.110 58.100 0.337 0.000 1.448 145 Y CB 0.545 39.091 38.460 0.143 0.000 1.428 145 Y HN 0.703 nan 8.280 nan 0.000 0.530 146 K N 4.308 124.751 120.400 0.072 0.000 2.263 146 K HA 0.394 4.715 4.320 0.002 0.000 0.272 146 K C 0.228 176.765 176.600 -0.105 0.000 1.033 146 K CA -0.768 55.370 56.287 -0.248 0.000 0.884 146 K CB 1.937 34.143 32.500 -0.490 0.000 1.107 146 K HN 0.851 nan 8.250 nan 0.000 0.460 147 R N 2.639 122.981 120.500 -0.264 0.000 2.039 147 R HA 0.013 4.355 4.340 0.002 0.000 0.218 147 R C 0.409 176.659 176.300 -0.082 0.000 1.220 147 R CA 1.093 57.109 56.100 -0.139 0.000 0.993 147 R CB 0.292 30.441 30.300 -0.252 0.000 0.881 147 R HN 0.618 nan 8.270 nan 0.000 0.450 148 N N -0.836 117.800 118.700 -0.107 0.000 3.084 148 N HA 0.041 4.783 4.740 0.002 0.000 0.336 148 N C -0.193 175.249 175.510 -0.114 0.000 1.391 148 N CA -0.501 52.503 53.050 -0.076 0.000 0.712 148 N CB 0.039 38.495 38.487 -0.051 0.000 1.248 148 N HN 0.043 nan 8.380 nan 0.000 0.545 149 N N 0.206 118.847 118.700 -0.099 0.000 2.485 149 N HA 0.002 4.743 4.740 0.002 0.000 0.199 149 N C -1.259 174.163 175.510 -0.146 0.000 1.236 149 N CA 0.332 53.306 53.050 -0.128 0.000 0.852 149 N CB -0.007 38.427 38.487 -0.089 0.000 1.018 149 N HN 0.293 nan 8.380 nan 0.000 0.457 150 D N -0.555 119.764 120.400 -0.135 0.000 2.248 150 D HA 0.117 4.759 4.640 0.002 0.000 0.246 150 D C -0.835 175.395 176.300 -0.118 0.000 1.027 150 D CA -0.389 53.553 54.000 -0.097 0.000 0.853 150 D CB 0.639 41.413 40.800 -0.042 0.000 1.243 150 D HN 0.197 nan 8.370 nan 0.000 0.462 151 W N 3.151 124.398 121.300 -0.089 0.000 2.367 151 W HA 0.260 4.921 4.660 0.002 0.000 0.329 151 W C -0.274 176.172 176.519 -0.122 0.000 1.066 151 W CA -0.773 56.508 57.345 -0.106 0.000 1.435 151 W CB 0.424 29.865 29.460 -0.031 0.000 1.296 151 W HN -0.034 nan 8.180 nan 0.000 0.401 152 V N 6.579 126.498 119.914 0.009 0.000 2.439 152 V HA 0.506 4.627 4.120 0.002 0.000 0.282 152 V C -0.536 175.575 176.094 0.027 0.000 1.039 152 V CA -0.499 61.749 62.300 -0.086 0.000 0.913 152 V CB 1.439 33.065 31.823 -0.328 0.000 0.983 152 V HN 0.067 nan 8.190 nan 0.000 0.460 153 V N 6.739 126.704 119.914 0.084 0.000 2.498 153 V HA 0.220 4.341 4.120 0.002 0.000 0.279 153 V C 1.159 177.316 176.094 0.105 0.000 1.048 153 V CA 0.195 62.550 62.300 0.092 0.000 0.967 153 V CB 0.815 32.703 31.823 0.109 0.000 0.988 153 V HN 1.240 nan 8.190 nan 0.000 0.473 154 c N 1.742 120.417 118.600 0.125 0.000 3.188 154 c HA 0.768 5.340 4.570 0.002 0.000 0.315 154 c C 0.862 174.921 174.090 -0.051 0.000 1.285 154 c CA 0.222 56.607 56.329 0.093 0.000 1.729 154 c CB -0.670 41.973 42.510 0.220 0.000 2.257 154 c HN 1.196 nan 8.230 nan 0.000 0.645 155 G N 0.342 109.109 108.800 -0.055 0.000 2.327 155 G HA2 0.498 4.459 3.960 0.002 0.000 0.291 155 G HA3 0.498 4.459 3.960 0.002 0.000 0.291 155 G C -1.353 173.481 174.900 -0.109 0.000 1.290 155 G CA 0.284 45.307 45.100 -0.128 0.000 0.857 155 G HN 1.336 nan 8.290 nan 0.000 0.520 156 V N -3.099 116.751 119.914 -0.107 0.000 3.040 156 V HA 0.742 4.863 4.120 0.002 0.000 0.312 156 V C 0.060 176.150 176.094 -0.007 0.000 1.115 156 V CA -1.043 61.239 62.300 -0.030 0.000 0.998 156 V CB 1.835 33.636 31.823 -0.037 0.000 1.042 156 V HN 1.112 nan 8.190 nan 0.000 0.433 157 H N 2.104 121.218 119.070 0.073 0.000 3.160 157 H HA 0.429 4.986 4.556 0.002 0.000 0.257 157 H C 0.939 176.311 175.328 0.074 0.000 1.140 157 H CA 0.431 56.551 56.048 0.120 0.000 1.492 157 H CB 1.630 31.543 29.762 0.252 0.000 1.529 157 H HN 0.998 nan 8.280 nan 0.000 0.490 158 A N 4.553 127.211 122.820 -0.271 0.000 1.874 158 A HA 0.359 4.681 4.320 0.002 0.000 0.214 158 A C 0.795 178.235 177.584 -0.240 0.000 1.189 158 A CA 0.988 52.916 52.037 -0.182 0.000 0.615 158 A CB 0.233 19.190 19.000 -0.071 0.000 0.830 158 A HN 0.744 nan 8.150 nan 0.000 0.443 159 A N -2.758 119.831 122.820 -0.384 0.000 2.586 159 A HA 0.750 5.071 4.320 0.002 0.000 0.290 159 A C -0.766 176.773 177.584 -0.075 0.000 1.086 159 A CA 0.026 51.939 52.037 -0.206 0.000 0.665 159 A CB 0.301 19.249 19.000 -0.086 0.000 1.279 159 A HN 1.782 nan 8.150 nan 0.000 0.423 160 A N -0.190 122.659 122.820 0.047 0.000 2.587 160 A HA 0.885 5.206 4.320 0.002 0.000 0.293 160 A C 0.020 177.643 177.584 0.064 0.000 1.087 160 A CA 0.140 52.248 52.037 0.118 0.000 0.692 160 A CB 0.693 19.819 19.000 0.210 0.000 1.291 160 A HN 1.978 nan 8.150 nan 0.000 0.407 161 T N -0.433 114.154 114.554 0.055 0.000 2.788 161 T HA 0.358 4.709 4.350 0.002 0.000 0.287 161 T C 0.881 175.601 174.700 0.032 0.000 1.007 161 T CA -0.037 62.082 62.100 0.032 0.000 1.005 161 T CB 0.478 69.360 68.868 0.023 0.000 1.012 161 T HN 0.606 nan 8.240 nan 0.000 0.530 162 K N 0.805 121.218 120.400 0.022 0.000 2.211 162 K HA -0.082 4.240 4.320 0.002 0.000 0.204 162 K C 2.171 178.784 176.600 0.021 0.000 1.047 162 K CA 1.530 57.830 56.287 0.021 0.000 0.935 162 K CB -0.780 31.728 32.500 0.014 0.000 0.728 162 K HN 0.652 nan 8.250 nan 0.000 0.452 163 S N -0.971 114.741 115.700 0.019 0.000 2.535 163 S HA 0.243 4.714 4.470 0.002 0.000 0.214 163 S C 1.676 176.286 174.600 0.017 0.000 0.980 163 S CA 0.244 58.453 58.200 0.015 0.000 0.907 163 S CB -0.155 63.051 63.200 0.011 0.000 0.790 163 S HN 0.530 nan 8.310 nan 0.000 0.510 164 G N 2.385 111.201 108.800 0.027 0.000 2.284 164 G HA2 -0.436 3.525 3.960 0.002 0.000 0.261 164 G HA3 -0.436 3.525 3.960 0.002 0.000 0.261 164 G C 0.952 175.865 174.900 0.023 0.000 0.997 164 G CA 0.585 45.702 45.100 0.029 0.000 0.621 164 G HN 0.566 nan 8.290 nan 0.000 0.534 165 N N 0.374 119.084 118.700 0.017 0.000 2.036 165 N HA -0.104 4.637 4.740 0.002 0.000 0.195 165 N C 0.307 175.829 175.510 0.020 0.000 1.037 165 N CA 1.785 54.842 53.050 0.012 0.000 0.855 165 N CB -0.050 38.442 38.487 0.008 0.000 1.033 165 N HN 0.455 nan 8.380 nan 0.000 0.423 166 T N 1.886 116.457 114.554 0.029 0.000 2.794 166 T HA 0.472 4.824 4.350 0.002 0.000 0.280 166 T C -0.443 174.297 174.700 0.066 0.000 0.987 166 T CA -0.728 61.393 62.100 0.036 0.000 0.993 166 T CB 2.040 70.918 68.868 0.018 0.000 0.939 166 T HN 0.114 nan 8.240 nan 0.000 0.449 167 V N 0.661 120.631 119.914 0.093 0.000 2.962 167 V HA 0.875 4.997 4.120 0.002 0.000 0.313 167 V C -0.667 175.506 176.094 0.132 0.000 1.099 167 V CA -1.074 61.328 62.300 0.169 0.000 0.971 167 V CB 1.841 33.820 31.823 0.260 0.000 1.028 167 V HN 0.589 nan 8.190 nan 0.000 0.430 168 V N 1.344 121.314 119.914 0.094 0.000 2.459 168 V HA 0.409 4.530 4.120 0.002 0.000 0.295 168 V C 0.066 176.112 176.094 -0.079 0.000 1.029 168 V CA -0.389 61.903 62.300 -0.013 0.000 0.874 168 V CB 1.453 33.239 31.823 -0.062 0.000 0.985 168 V HN 1.143 nan 8.190 nan 0.000 0.438 169 C N 5.406 124.583 119.300 -0.206 0.000 2.303 169 C HA 0.727 5.188 4.460 0.002 0.000 0.341 169 C C 1.011 175.862 174.990 -0.231 0.000 1.244 169 C CA -0.580 58.175 59.018 -0.438 0.000 1.765 169 C CB -0.539 26.865 27.740 -0.560 0.000 2.379 169 C HN 1.038 nan 8.230 nan 0.000 0.530 170 A N 5.447 128.173 122.820 -0.156 0.000 2.401 170 A HA 0.576 4.897 4.320 0.002 0.000 0.259 170 A C 0.081 177.640 177.584 -0.043 0.000 1.103 170 A CA -0.037 51.990 52.037 -0.016 0.000 0.789 170 A CB 0.302 19.340 19.000 0.063 0.000 1.035 170 A HN 1.535 nan 8.150 nan 0.000 0.491 171 V N 0.541 120.399 119.914 -0.092 0.000 3.046 171 V HA 0.646 4.767 4.120 0.002 0.000 0.316 171 V C -0.289 175.468 176.094 -0.562 0.000 1.104 171 V CA -0.940 61.151 62.300 -0.348 0.000 1.006 171 V CB 1.705 33.392 31.823 -0.227 0.000 1.058 171 V HN 0.932 nan 8.190 nan 0.000 0.440 172 Q N 1.420 120.642 119.800 -0.962 0.000 2.257 172 Q HA 0.698 5.039 4.340 0.002 0.000 0.255 172 Q C -0.282 175.521 176.000 -0.327 0.000 0.920 172 Q CA -0.150 55.133 55.803 -0.867 0.000 0.927 172 Q CB 1.679 29.642 28.738 -1.293 0.000 1.229 172 Q HN 1.208 nan 8.270 nan 0.000 0.433 173 A N 0.000 122.725 122.820 -0.158 0.000 2.254 173 A HA 0.000 4.321 4.320 0.002 0.000 0.244 173 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 173 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486