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 2rma_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 2.635 122.569 119.914 0.032 0.000 2.630 2 V HA 0.174 nan 4.120 nan 0.000 0.305 2 V C -1.417 174.706 176.094 0.049 0.000 1.046 2 V CA -0.275 62.047 62.300 0.038 0.000 0.934 2 V CB 1.600 33.442 31.823 0.032 0.000 1.003 2 V HN 0.075 8.284 8.190 0.030 0.000 0.451 3 N N 4.689 123.426 118.700 0.063 0.000 2.431 3 N HA 0.279 nan 4.740 nan 0.000 0.265 3 N C -1.454 174.089 175.510 0.056 0.000 1.184 3 N CA -1.901 51.194 53.050 0.075 0.000 0.943 3 N CB 0.408 38.963 38.487 0.113 0.000 1.080 3 N HN 0.060 8.478 8.380 0.063 0.000 0.477 4 P HA 0.013 nan 4.420 nan 0.000 0.272 4 P C -1.502 175.828 177.300 0.051 0.000 1.230 4 P CA -0.182 62.949 63.100 0.052 0.000 0.788 4 P CB 1.054 32.787 31.700 0.055 0.000 0.949 5 T N 0.052 114.646 114.554 0.067 0.000 2.812 5 T HA 0.527 nan 4.350 nan 0.000 0.282 5 T C -1.284 173.496 174.700 0.132 0.000 0.990 5 T CA -0.390 61.758 62.100 0.080 0.000 0.960 5 T CB 2.202 71.105 68.868 0.058 0.000 0.948 5 T HN -0.127 8.024 8.240 0.069 0.131 0.438 6 V N 0.349 120.367 119.914 0.174 0.000 2.994 6 V HA 1.214 nan 4.120 nan 0.000 0.318 6 V C -2.061 174.172 176.094 0.231 0.000 1.085 6 V CA -3.829 58.580 62.300 0.181 0.000 0.998 6 V CB 2.478 34.395 31.823 0.157 0.000 1.063 6 V HN 0.334 8.638 8.190 0.190 0.000 0.447 7 F N -3.368 116.677 119.950 0.158 0.000 2.588 7 F HA 1.003 nan 4.527 nan 0.000 0.314 7 F C -2.407 173.634 175.800 0.402 0.000 1.069 7 F CA -3.175 54.899 58.000 0.123 0.000 0.931 7 F CB 3.501 42.543 39.000 0.069 0.000 1.260 7 F HN 0.361 8.520 8.300 -0.235 0.000 0.465 8 F N -0.869 119.238 119.950 0.261 0.000 2.529 8 F HA 0.495 nan 4.527 nan 0.000 0.320 8 F C -1.525 174.451 175.800 0.293 0.000 1.118 8 F CA -2.960 55.184 58.000 0.241 0.000 0.915 8 F CB 3.068 42.289 39.000 0.368 0.000 1.161 8 F HN 0.703 9.257 8.300 0.424 0.000 0.445 9 D N 4.157 124.817 120.400 0.434 0.000 2.349 9 D HA 0.540 nan 4.640 nan 0.000 0.232 9 D C -1.174 175.261 176.300 0.225 0.000 1.071 9 D CA -0.124 54.056 54.000 0.301 0.000 0.832 9 D CB 1.980 42.941 40.800 0.269 0.000 1.086 9 D HN 0.707 9.294 8.370 0.363 0.000 0.504 10 I N 3.234 123.928 120.570 0.205 0.000 2.440 10 I HA 0.521 nan 4.170 nan 0.000 0.294 10 I C -1.604 174.579 176.117 0.110 0.000 0.995 10 I CA -1.809 59.596 61.300 0.174 0.000 1.306 10 I CB 0.374 38.470 38.000 0.159 0.000 1.407 10 I HN 0.742 9.070 8.210 0.195 0.000 0.501 11 A N 6.520 129.391 122.820 0.086 0.000 2.374 11 A HA 0.678 nan 4.320 nan 0.000 0.305 11 A C -2.117 175.463 177.584 -0.005 0.000 1.053 11 A CA -1.305 50.756 52.037 0.040 0.000 0.726 11 A CB 3.016 22.038 19.000 0.038 0.000 1.229 11 A HN 0.563 8.778 8.150 0.108 0.000 0.431 12 V N 3.137 123.014 119.914 -0.062 0.000 2.370 12 V HA 0.250 nan 4.120 nan 0.000 0.279 12 V C -0.333 175.678 176.094 -0.139 0.000 1.029 12 V CA -0.882 61.305 62.300 -0.188 0.000 0.870 12 V CB 0.265 31.889 31.823 -0.332 0.000 0.984 12 V HN 0.650 8.817 8.190 -0.038 0.000 0.451 13 D N 7.705 128.028 120.400 -0.128 0.000 2.997 13 D HA -0.420 nan 4.640 nan 0.000 0.226 13 D C -0.100 176.173 176.300 -0.044 0.000 1.189 13 D CA 2.020 55.972 54.000 -0.080 0.000 0.834 13 D CB -0.735 40.013 40.800 -0.087 0.000 1.105 13 D HN 0.785 9.065 8.370 -0.150 0.000 0.415 14 G N -5.705 103.076 108.800 -0.031 0.000 2.391 14 G HA2 -0.423 nan 3.960 nan 0.000 0.204 14 G HA3 -0.423 nan 3.960 nan 0.000 0.204 14 G C -0.321 174.576 174.900 -0.005 0.000 1.012 14 G CA -0.106 44.986 45.100 -0.012 0.000 0.651 14 G HN -0.023 8.152 8.290 -0.036 0.093 0.494 15 E N 3.380 123.572 120.200 -0.013 0.000 2.324 15 E HA 0.260 nan 4.350 nan 0.000 0.271 15 E C -1.881 174.725 176.600 0.009 0.000 1.028 15 E CA -2.676 53.723 56.400 -0.001 0.000 0.890 15 E CB -0.136 29.561 29.700 -0.005 0.000 1.004 15 E HN -0.320 7.956 8.360 -0.028 0.068 0.431 16 P HA -0.087 nan 4.420 nan 0.000 0.260 16 P C -1.414 175.911 177.300 0.042 0.000 1.185 16 P CA 0.663 63.784 63.100 0.036 0.000 0.763 16 P CB 0.354 32.075 31.700 0.035 0.000 0.776 17 L N 5.101 126.357 121.223 0.054 0.000 2.286 17 L HA 0.325 nan 4.340 nan 0.000 0.203 17 L C -0.359 176.549 176.870 0.063 0.000 1.068 17 L CA -0.008 54.871 54.840 0.066 0.000 0.811 17 L CB 1.600 43.709 42.059 0.083 0.000 0.989 17 L HN 0.541 8.700 8.230 0.060 0.107 0.467 18 G N -3.677 105.165 108.800 0.070 0.000 2.337 18 G HA2 -0.141 nan 3.960 nan 0.000 0.298 18 G HA3 -0.141 nan 3.960 nan 0.000 0.298 18 G C -3.360 171.592 174.900 0.085 0.000 1.335 18 G CA -0.502 44.634 45.100 0.060 0.000 0.875 18 G HN -0.915 7.424 8.290 0.083 0.000 0.579 19 R N -0.926 119.613 120.500 0.065 0.000 2.532 19 R HA 0.849 nan 4.340 nan 0.000 0.295 19 R C -1.178 175.138 176.300 0.026 0.000 0.968 19 R CA -0.707 55.450 56.100 0.094 0.000 0.916 19 R CB 2.093 32.433 30.300 0.067 0.000 1.124 19 R HN 0.135 8.426 8.270 0.035 0.000 0.463 20 V N 5.654 125.573 119.914 0.008 0.000 2.487 20 V HA 0.574 nan 4.120 nan 0.000 0.298 20 V C -1.435 174.374 176.094 -0.474 0.000 1.028 20 V CA -1.551 60.599 62.300 -0.250 0.000 0.860 20 V CB 1.988 33.643 31.823 -0.279 0.000 0.991 20 V HN 0.689 8.960 8.190 0.135 0.000 0.427 21 S N 3.964 119.347 115.700 -0.529 0.000 2.578 21 S HA 0.999 nan 4.470 nan 0.000 0.301 21 S C -1.018 173.164 174.600 -0.697 0.000 1.091 21 S CA -2.303 55.628 58.200 -0.449 0.000 1.032 21 S CB 2.485 65.605 63.200 -0.133 0.000 1.064 21 S HN 0.767 8.818 8.310 -0.432 0.000 0.508 22 F N -0.867 119.013 119.950 -0.117 0.000 2.565 22 F HA 0.602 nan 4.527 nan 0.000 0.313 22 F C -1.561 174.122 175.800 -0.196 0.000 1.091 22 F CA -1.177 56.696 58.000 -0.210 0.000 0.915 22 F CB 4.134 42.938 39.000 -0.326 0.000 1.208 22 F HN 0.857 9.145 8.300 -0.019 0.000 0.453 23 E N 1.507 121.654 120.200 -0.089 0.000 2.216 23 E HA 0.659 nan 4.350 nan 0.000 0.279 23 E C -1.388 174.938 176.600 -0.458 0.000 0.997 23 E CA -1.602 54.692 56.400 -0.176 0.000 0.817 23 E CB 2.595 32.216 29.700 -0.133 0.000 1.096 23 E HN 0.734 9.019 8.360 -0.124 0.000 0.393 24 L N 4.798 125.838 121.223 -0.305 0.000 2.313 24 L HA 0.455 nan 4.340 nan 0.000 0.283 24 L C -0.109 176.655 176.870 -0.176 0.000 1.013 24 L CA -1.630 53.018 54.840 -0.320 0.000 0.816 24 L CB 1.632 43.671 42.059 -0.033 0.000 1.236 24 L HN 0.281 8.430 8.230 -0.135 0.000 0.419 25 F N 3.502 123.468 119.950 0.027 0.000 2.661 25 F HA 0.126 nan 4.527 nan 0.000 0.356 25 F C -0.103 175.723 175.800 0.043 0.000 1.244 25 F CA -2.356 55.657 58.000 0.021 0.000 1.290 25 F CB -2.743 36.254 39.000 -0.006 0.000 1.677 25 F HN 0.799 8.904 8.300 -0.325 0.000 0.649 26 A N 4.226 127.160 122.820 0.189 0.000 2.067 26 A HA -0.264 nan 4.320 nan 0.000 0.219 26 A C 0.685 178.332 177.584 0.105 0.000 1.158 26 A CA 2.480 54.592 52.037 0.126 0.000 0.661 26 A CB -0.706 18.348 19.000 0.090 0.000 0.801 26 A HN 0.015 8.358 8.150 0.169 -0.092 0.452 27 D N -3.428 117.040 120.400 0.113 0.000 2.348 27 D HA -0.169 nan 4.640 nan 0.000 0.216 27 D C 0.836 177.164 176.300 0.048 0.000 0.970 27 D CA 1.479 55.519 54.000 0.067 0.000 0.889 27 D CB 0.057 40.890 40.800 0.055 0.000 0.912 27 D HN -0.317 8.336 8.370 0.153 -0.191 0.524 28 K N -2.498 117.945 120.400 0.072 0.000 2.325 28 K HA 0.241 nan 4.320 nan 0.000 0.203 28 K C 0.772 177.404 176.600 0.053 0.000 1.128 28 K CA 0.304 56.615 56.287 0.040 0.000 0.931 28 K CB 2.765 35.275 32.500 0.016 0.000 1.125 28 K HN -0.520 7.645 8.250 0.129 0.162 0.487 29 V N -4.526 115.447 119.914 0.098 0.000 2.320 29 V HA 0.631 nan 4.120 nan 0.000 0.257 29 V C -1.976 174.173 176.094 0.092 0.000 0.996 29 V CA -3.614 58.737 62.300 0.086 0.000 0.928 29 V CB -1.050 30.843 31.823 0.117 0.000 1.169 29 V HN -0.095 8.183 8.190 0.146 0.000 0.475 30 P HA -0.227 nan 4.420 nan 0.000 0.216 30 P C 1.209 178.537 177.300 0.047 0.000 1.150 30 P CA 3.090 66.223 63.100 0.054 0.000 0.837 30 P CB 0.195 31.915 31.700 0.032 0.000 0.786 31 K N -2.378 118.036 120.400 0.024 0.000 2.076 31 K HA -0.179 nan 4.320 nan 0.000 0.204 31 K C 2.228 178.875 176.600 0.078 0.000 1.051 31 K CA 3.421 59.703 56.287 -0.008 0.000 0.949 31 K CB 0.107 32.513 32.500 -0.155 0.000 0.726 31 K HN -0.315 8.402 8.250 0.019 -0.456 0.443 32 T N 1.827 116.463 114.554 0.137 0.000 2.777 32 T HA -0.234 nan 4.350 nan 0.000 0.266 32 T C 1.748 176.432 174.700 -0.027 0.000 1.040 32 T CA 4.600 66.789 62.100 0.147 0.000 1.141 32 T CB -0.438 68.486 68.868 0.093 0.000 0.868 32 T HN -0.060 8.618 8.240 0.121 -0.364 0.444 33 A N 0.556 123.406 122.820 0.051 0.000 1.930 33 A HA -0.206 nan 4.320 nan 0.000 0.217 33 A C 1.659 179.295 177.584 0.087 0.000 1.175 33 A CA 3.221 55.317 52.037 0.098 0.000 0.627 33 A CB -0.771 18.309 19.000 0.133 0.000 0.815 33 A HN 0.146 8.350 8.150 0.089 0.000 0.443 34 E N -1.250 118.987 120.200 0.060 0.000 2.106 34 E HA -0.347 nan 4.350 nan 0.000 0.192 34 E C 1.929 178.498 176.600 -0.051 0.000 0.984 34 E CA 2.363 58.778 56.400 0.024 0.000 0.806 34 E CB -0.268 29.461 29.700 0.049 0.000 0.750 34 E HN -0.264 8.138 8.360 0.070 0.000 0.458 35 N N 0.099 118.750 118.700 -0.082 0.000 2.018 35 N HA -0.333 nan 4.740 nan 0.000 0.196 35 N C 1.873 177.324 175.510 -0.099 0.000 1.043 35 N CA 3.366 56.287 53.050 -0.216 0.000 0.856 35 N CB -0.081 38.283 38.487 -0.204 0.000 1.042 35 N HN -0.583 7.794 8.380 -0.005 0.000 0.423 36 F N 0.722 120.593 119.950 -0.132 0.000 2.126 36 F HA -0.370 nan 4.527 nan 0.000 0.299 36 F C 1.650 177.428 175.800 -0.036 0.000 1.096 36 F CA 3.655 61.640 58.000 -0.025 0.000 1.255 36 F CB 0.283 39.266 39.000 -0.029 0.000 0.997 36 F HN -0.577 7.785 8.300 0.104 0.000 0.479 37 R N -0.750 119.801 120.500 0.085 0.000 2.081 37 R HA -0.464 nan 4.340 nan 0.000 0.235 37 R C 1.986 178.196 176.300 -0.151 0.000 1.131 37 R CA 3.536 59.633 56.100 -0.004 0.000 0.960 37 R CB -0.098 30.224 30.300 0.036 0.000 0.856 37 R HN 0.049 8.409 8.270 0.149 0.000 0.436 38 A N -1.000 121.699 122.820 -0.202 0.000 1.968 38 A HA -0.146 nan 4.320 nan 0.000 0.217 38 A C 2.466 179.797 177.584 -0.423 0.000 1.169 38 A CA 2.868 54.732 52.037 -0.287 0.000 0.638 38 A CB -0.735 18.081 19.000 -0.307 0.000 0.812 38 A HN 0.288 8.336 8.150 -0.169 0.000 0.446 39 L N -2.501 118.414 121.223 -0.514 0.000 2.217 39 L HA -0.320 nan 4.340 nan 0.000 0.211 39 L C 2.298 178.738 176.870 -0.716 0.000 1.107 39 L CA 2.685 57.056 54.840 -0.780 0.000 0.783 39 L CB -0.357 41.032 42.059 -1.116 0.000 0.919 39 L HN 0.143 8.013 8.230 -0.433 0.101 0.442 40 S N -0.420 115.004 115.700 -0.461 0.000 2.371 40 S HA -0.283 nan 4.470 nan 0.000 0.224 40 S C 1.428 175.887 174.600 -0.235 0.000 1.029 40 S CA 3.782 61.850 58.200 -0.220 0.000 0.978 40 S CB 0.141 63.259 63.200 -0.138 0.000 0.833 40 S HN 0.153 8.111 8.310 -0.451 0.081 0.466 41 T N -6.684 107.730 114.554 -0.233 0.000 2.951 41 T HA 0.042 nan 4.350 nan 0.000 0.268 41 T C 1.819 176.386 174.700 -0.223 0.000 1.073 41 T CA 0.610 62.596 62.100 -0.191 0.000 1.134 41 T CB 0.671 69.449 68.868 -0.150 0.000 0.884 41 T HN -0.447 7.651 8.240 -0.236 0.000 0.479 42 G N 3.394 112.003 108.800 -0.318 0.000 2.143 42 G HA2 -0.380 nan 3.960 nan 0.000 0.248 42 G HA3 -0.380 nan 3.960 nan 0.000 0.248 42 G C 0.591 175.292 174.900 -0.331 0.000 0.991 42 G CA 0.307 45.193 45.100 -0.358 0.000 0.689 42 G HN 0.053 8.123 8.290 -0.365 0.000 0.522 43 E N 0.044 120.063 120.200 -0.301 0.000 2.338 43 E HA -0.183 nan 4.350 nan 0.000 0.197 43 E C 0.710 177.137 176.600 -0.288 0.000 1.007 43 E CA 1.935 58.190 56.400 -0.242 0.000 0.849 43 E CB -0.329 29.257 29.700 -0.191 0.000 0.774 43 E HN -0.328 7.816 8.360 -0.298 0.037 0.506 44 K N -2.950 117.175 120.400 -0.458 0.000 2.387 44 K HA 0.131 nan 4.320 nan 0.000 0.198 44 K C 0.398 176.706 176.600 -0.487 0.000 1.022 44 K CA -1.540 54.450 56.287 -0.495 0.000 1.128 44 K CB -0.392 31.683 32.500 -0.707 0.000 0.853 44 K HN -0.257 7.610 8.250 -0.572 0.040 0.523 45 G N -0.780 107.786 108.800 -0.389 0.000 2.141 45 G HA2 -0.271 nan 3.960 nan 0.000 0.231 45 G HA3 -0.271 nan 3.960 nan 0.000 0.231 45 G C -1.451 173.403 174.900 -0.077 0.000 0.984 45 G CA 0.372 45.369 45.100 -0.172 0.000 0.660 45 G HN 0.016 7.885 8.290 -0.393 0.186 0.525 46 F N -5.352 114.457 119.950 -0.235 0.000 2.713 46 F HA 0.454 nan 4.527 nan 0.000 0.311 46 F C -2.188 173.244 175.800 -0.614 0.000 1.141 46 F CA -2.620 55.167 58.000 -0.355 0.000 0.939 46 F CB 1.454 40.308 39.000 -0.243 0.000 1.325 46 F HN -1.023 6.770 8.300 -0.779 0.040 0.453 47 G N -1.630 106.687 108.800 -0.805 0.000 2.336 47 G HA2 -0.088 nan 3.960 nan 0.000 0.286 47 G HA3 -0.088 nan 3.960 nan 0.000 0.286 47 G C -1.629 172.793 174.900 -0.798 0.000 1.269 47 G CA 0.305 44.815 45.100 -0.985 0.000 0.873 47 G HN -0.483 7.338 8.290 -0.781 0.000 0.494 48 Y N -1.576 118.472 120.300 -0.420 0.000 2.475 48 Y HA -0.135 nan 4.550 nan 0.000 0.289 48 Y C 0.736 176.489 175.900 -0.245 0.000 1.121 48 Y CA -0.242 57.695 58.100 -0.271 0.000 1.257 48 Y CB 0.902 39.174 38.460 -0.313 0.000 1.026 48 Y HN 0.025 7.988 8.280 -0.527 0.000 0.555 49 K N -0.035 120.309 120.400 -0.093 0.000 2.472 49 K HA -0.364 nan 4.320 nan 0.000 0.280 49 K C 0.933 177.515 176.600 -0.029 0.000 1.028 49 K CA 2.039 58.279 56.287 -0.078 0.000 1.045 49 K CB -0.276 32.174 32.500 -0.083 0.000 0.902 49 K HN -0.513 7.644 8.250 -0.156 0.000 0.478 50 G N 5.868 114.660 108.800 -0.012 0.000 2.234 50 G HA2 -0.366 nan 3.960 nan 0.000 0.235 50 G HA3 -0.366 nan 3.960 nan 0.000 0.235 50 G C -0.296 174.637 174.900 0.056 0.000 0.997 50 G CA 0.154 45.266 45.100 0.020 0.000 0.623 50 G HN 1.033 9.305 8.290 -0.031 0.000 0.514 51 S N 1.321 117.068 115.700 0.078 0.000 2.641 51 S HA 0.324 nan 4.470 nan 0.000 0.261 51 S C -0.493 174.137 174.600 0.050 0.000 1.257 51 S CA -0.089 58.197 58.200 0.142 0.000 0.983 51 S CB 1.764 65.078 63.200 0.190 0.000 0.990 51 S HN -0.180 8.087 8.310 0.043 0.069 0.572 52 C N -4.269 115.071 119.300 0.068 0.000 2.913 52 C HA 0.961 nan 4.460 nan 0.000 0.322 52 C C -0.986 173.954 174.990 -0.082 0.000 1.292 52 C CA -3.057 55.999 59.018 0.062 0.000 1.649 52 C CB 3.809 31.625 27.740 0.126 0.000 2.139 52 C HN 0.119 8.430 8.230 0.136 0.000 0.475 53 F N 0.415 120.408 119.950 0.071 0.000 2.390 53 F HA 0.234 nan 4.527 nan 0.000 0.361 53 F C 0.388 176.212 175.800 0.040 0.000 1.124 53 F CA -0.343 57.666 58.000 0.015 0.000 1.149 53 F CB 0.432 39.446 39.000 0.024 0.000 1.160 53 F HN -0.135 8.419 8.300 0.423 0.000 0.501 54 H N 2.584 121.700 119.070 0.077 0.000 2.563 54 H HA 0.136 nan 4.556 nan 0.000 0.264 54 H C -0.610 174.762 175.328 0.073 0.000 0.957 54 H CA -0.085 56.003 56.048 0.067 0.000 1.173 54 H CB 1.307 31.083 29.762 0.023 0.000 1.420 54 H HN 0.006 8.204 8.280 -0.135 0.000 0.551 55 R N -0.072 120.288 120.500 -0.233 0.000 2.512 55 R HA 0.246 nan 4.340 nan 0.000 0.291 55 R C -2.686 173.569 176.300 -0.075 0.000 1.097 55 R CA -0.144 55.875 56.100 -0.135 0.000 0.940 55 R CB 2.769 32.920 30.300 -0.247 0.000 1.198 55 R HN -0.919 7.142 8.270 -0.284 0.038 0.429 56 I N 7.304 127.879 120.570 0.009 0.000 2.478 56 I HA 0.618 nan 4.170 nan 0.000 0.287 56 I C -1.976 174.165 176.117 0.040 0.000 1.042 56 I CA -0.760 60.553 61.300 0.021 0.000 1.067 56 I CB 3.505 41.540 38.000 0.059 0.000 1.233 56 I HN 0.753 8.879 8.210 0.037 0.105 0.431 57 I N 6.679 127.277 120.570 0.046 0.000 2.382 57 I HA 0.413 nan 4.170 nan 0.000 0.285 57 I C -2.559 173.635 176.117 0.128 0.000 1.007 57 I CA -3.498 57.875 61.300 0.121 0.000 1.142 57 I CB 2.547 40.703 38.000 0.259 0.000 1.289 57 I HN 0.830 9.037 8.210 -0.004 0.000 0.453 58 P HA -0.153 nan 4.420 nan 0.000 0.264 58 P C -0.444 176.922 177.300 0.110 0.000 1.193 58 P CA 0.537 63.679 63.100 0.070 0.000 0.763 58 P CB -0.356 31.364 31.700 0.033 0.000 0.810 59 G N 2.473 111.341 108.800 0.112 0.000 2.143 59 G HA2 -0.337 nan 3.960 nan 0.000 0.248 59 G HA3 -0.337 nan 3.960 nan 0.000 0.248 59 G C -1.333 173.724 174.900 0.262 0.000 0.991 59 G CA 0.831 46.017 45.100 0.143 0.000 0.689 59 G HN 0.066 8.935 8.290 0.083 -0.530 0.522 60 F N 0.032 120.031 119.950 0.082 0.000 1.881 60 F HA 0.553 nan 4.527 nan 0.000 0.233 60 F C -2.424 173.438 175.800 0.103 0.000 1.186 60 F CA -0.218 57.850 58.000 0.114 0.000 1.298 60 F CB 1.950 41.013 39.000 0.105 0.000 1.756 60 F HN -0.447 7.953 8.300 0.240 0.043 0.431 61 M N -7.035 112.448 119.600 -0.196 0.000 2.956 61 M HA 0.329 nan 4.480 nan 0.000 0.272 61 M C -2.910 173.302 176.300 -0.148 0.000 1.132 61 M CA -0.731 54.424 55.300 -0.243 0.000 0.805 61 M CB 2.884 35.183 32.600 -0.503 0.000 1.639 61 M HN -0.169 8.088 8.290 -0.054 0.000 0.520 62 C N -0.271 119.017 119.300 -0.018 0.000 2.319 62 C HA 0.748 nan 4.460 nan 0.000 0.323 62 C C -1.402 173.678 174.990 0.151 0.000 1.277 62 C CA -1.061 57.990 59.018 0.055 0.000 1.517 62 C CB 0.505 28.259 27.740 0.023 0.000 2.206 62 C HN 0.485 8.744 8.230 0.049 0.000 0.486 63 Q N 5.124 124.936 119.800 0.020 0.000 2.274 63 Q HA 0.827 nan 4.340 nan 0.000 0.260 63 Q C -1.582 174.208 176.000 -0.351 0.000 0.974 63 Q CA -1.506 54.190 55.803 -0.179 0.000 0.876 63 Q CB 3.426 31.957 28.738 -0.343 0.000 1.297 63 Q HN 0.852 9.105 8.270 -0.029 0.000 0.446 64 G N 0.711 109.051 108.800 -0.766 0.000 2.731 64 G HA2 0.648 nan 3.960 nan 0.000 0.309 64 G HA3 0.648 nan 3.960 nan 0.000 0.309 64 G C -2.023 172.356 174.900 -0.868 0.000 1.273 64 G CA -0.425 44.128 45.100 -0.910 0.000 0.798 64 G HN 0.559 8.278 8.290 -0.953 0.000 0.509 65 G N -2.682 105.847 108.800 -0.451 0.000 2.176 65 G HA2 -0.452 nan 3.960 nan 0.000 0.232 65 G HA3 -0.452 nan 3.960 nan 0.000 0.232 65 G C -1.504 173.532 174.900 0.227 0.000 0.986 65 G CA 0.242 45.425 45.100 0.137 0.000 0.643 65 G HN 0.098 8.128 8.290 -0.434 0.000 0.522 66 D N 1.214 121.626 120.400 0.020 0.000 2.453 66 D HA 0.105 nan 4.640 nan 0.000 0.223 66 D C -0.483 175.710 176.300 -0.178 0.000 1.183 66 D CA -2.005 51.903 54.000 -0.154 0.000 0.933 66 D CB -1.103 39.542 40.800 -0.257 0.000 1.038 66 D HN -0.204 8.103 8.370 -0.001 0.063 0.513 67 F N 0.465 120.354 119.950 -0.102 0.000 2.797 67 F HA 0.196 nan 4.527 nan 0.000 0.302 67 F C -0.145 175.428 175.800 -0.379 0.000 1.130 67 F CA -0.140 57.765 58.000 -0.159 0.000 1.387 67 F CB -0.374 38.653 39.000 0.044 0.000 1.107 67 F HN -0.593 7.455 8.300 -0.382 0.023 0.577 68 T N -2.875 111.370 114.554 -0.515 0.000 3.046 68 T HA 0.084 nan 4.350 nan 0.000 0.242 68 T C 1.628 176.099 174.700 -0.383 0.000 1.018 68 T CA 1.010 62.896 62.100 -0.357 0.000 1.131 68 T CB 0.454 69.123 68.868 -0.331 0.000 0.904 68 T HN -0.433 7.579 8.240 -0.624 -0.146 0.459 69 R N -1.472 118.783 120.500 -0.409 0.000 2.335 69 R HA 0.251 nan 4.340 nan 0.000 0.210 69 R C -0.376 175.813 176.300 -0.185 0.000 0.892 69 R CA -1.631 54.332 56.100 -0.228 0.000 1.048 69 R CB 0.524 30.716 30.300 -0.179 0.000 1.067 69 R HN -0.134 8.237 8.270 -0.442 -0.366 0.524 70 H N -2.528 116.476 119.070 -0.110 0.000 3.141 70 H HA -0.282 nan 4.556 nan 0.000 0.260 70 H C -0.206 175.020 175.328 -0.170 0.000 1.132 70 H CA 1.540 57.531 56.048 -0.096 0.000 1.171 70 H CB -1.741 28.002 29.762 -0.030 0.000 1.274 70 H HN -0.318 7.888 8.280 -0.581 -0.274 0.329 71 N N -3.056 115.493 118.700 -0.252 0.000 2.166 71 N HA 0.048 nan 4.740 nan 0.000 0.222 71 N C 0.386 175.533 175.510 -0.605 0.000 1.282 71 N CA 0.005 52.876 53.050 -0.298 0.000 0.890 71 N CB 1.746 40.165 38.487 -0.113 0.000 1.114 71 N HN -0.317 8.052 8.380 -0.288 -0.162 0.494 72 G N -0.716 107.688 108.800 -0.661 0.000 2.318 72 G HA2 -0.157 nan 3.960 nan 0.000 0.172 72 G HA3 -0.157 nan 3.960 nan 0.000 0.172 72 G C 0.256 175.042 174.900 -0.191 0.000 1.002 72 G CA 0.225 45.039 45.100 -0.476 0.000 0.697 72 G HN 0.084 8.405 8.290 -0.475 -0.316 0.483 73 T N -1.912 112.534 114.554 -0.181 0.000 3.086 73 T HA 0.272 nan 4.350 nan 0.000 0.250 73 T C 0.257 174.876 174.700 -0.136 0.000 1.074 73 T CA -0.503 61.527 62.100 -0.117 0.000 0.988 73 T CB 0.593 69.406 68.868 -0.092 0.000 0.988 73 T HN -0.045 8.438 8.240 -0.213 -0.370 0.530 74 G N 1.607 110.290 108.800 -0.195 0.000 3.211 74 G HA2 0.437 nan 3.960 nan 0.000 0.167 74 G HA3 0.437 nan 3.960 nan 0.000 0.167 74 G C -1.168 173.564 174.900 -0.279 0.000 1.212 74 G CA -1.131 43.829 45.100 -0.233 0.000 0.928 74 G HN -0.599 7.869 8.290 -0.230 -0.316 0.607 75 G N -1.409 107.113 108.800 -0.462 0.000 2.663 75 G HA2 -0.230 nan 3.960 nan 0.000 0.686 75 G HA3 -0.230 nan 3.960 nan 0.000 0.686 75 G C -2.462 172.164 174.900 -0.458 0.000 1.288 75 G CA -0.456 44.243 45.100 -0.668 0.000 0.836 75 G HN -0.202 7.794 8.290 -0.490 0.000 0.584 76 K N -1.925 118.253 120.400 -0.370 0.000 2.625 76 K HA 0.430 nan 4.320 nan 0.000 0.284 76 K C -1.793 174.877 176.600 0.116 0.000 0.984 76 K CA -1.085 55.138 56.287 -0.106 0.000 0.865 76 K CB 3.387 35.766 32.500 -0.202 0.000 1.468 76 K HN -0.079 7.907 8.250 -0.440 0.000 0.407 77 S N -1.314 114.483 115.700 0.160 0.000 2.730 77 S HA 0.479 nan 4.470 nan 0.000 0.284 77 S C 2.027 176.672 174.600 0.076 0.000 1.153 77 S CA -1.018 57.277 58.200 0.158 0.000 0.995 77 S CB 2.953 66.289 63.200 0.226 0.000 1.058 77 S HN 0.429 8.818 8.310 0.131 0.000 0.552 78 I N -5.387 115.058 120.570 -0.208 0.000 3.176 78 I HA -0.084 nan 4.170 nan 0.000 0.275 78 I C -0.340 175.556 176.117 -0.368 0.000 1.298 78 I CA 2.079 63.228 61.300 -0.252 0.000 1.445 78 I CB -0.331 37.347 38.000 -0.537 0.000 1.075 78 I HN 0.558 8.908 8.210 -0.374 -0.364 0.482 79 Y N -1.376 118.900 120.300 -0.041 0.000 2.449 79 Y HA 0.122 nan 4.550 nan 0.000 0.254 79 Y C -0.028 175.883 175.900 0.019 0.000 1.140 79 Y CA -0.690 57.377 58.100 -0.054 0.000 1.272 79 Y CB 0.721 39.084 38.460 -0.162 0.000 1.114 79 Y HN -0.594 7.390 8.280 -0.381 0.067 0.525 80 G N -2.334 106.547 108.800 0.134 0.000 2.278 80 G HA2 -0.128 nan 3.960 nan 0.000 0.265 80 G HA3 -0.128 nan 3.960 nan 0.000 0.265 80 G C -0.580 174.374 174.900 0.090 0.000 1.329 80 G CA -0.484 44.672 45.100 0.095 0.000 1.017 80 G HN -0.810 7.424 8.290 0.098 0.114 0.472 81 E N 1.642 121.878 120.200 0.059 0.000 2.086 81 E HA -0.392 nan 4.350 nan 0.000 0.205 81 E C -0.861 175.788 176.600 0.083 0.000 1.027 81 E CA 2.870 59.292 56.400 0.037 0.000 0.830 81 E CB 0.115 29.830 29.700 0.026 0.000 0.751 81 E HN 0.322 8.714 8.360 0.052 0.000 0.456 82 K N -6.835 113.651 120.400 0.144 0.000 2.555 82 K HA 0.337 nan 4.320 nan 0.000 0.279 82 K C -1.872 174.910 176.600 0.304 0.000 0.986 82 K CA -1.537 54.853 56.287 0.172 0.000 0.880 82 K CB 2.876 35.416 32.500 0.067 0.000 1.474 82 K HN -0.729 7.590 8.250 0.152 0.022 0.433 83 F N -4.974 115.026 119.950 0.083 0.000 2.662 83 F HA 0.394 nan 4.527 nan 0.000 0.312 83 F C -1.968 173.849 175.800 0.029 0.000 1.113 83 F CA -2.218 55.819 58.000 0.063 0.000 0.951 83 F CB 2.609 41.677 39.000 0.114 0.000 1.344 83 F HN 0.513 8.715 8.300 0.003 0.100 0.462 84 E N -2.020 118.224 120.200 0.074 0.000 2.436 84 E HA -0.248 nan 4.350 nan 0.000 0.262 84 E C -0.717 175.798 176.600 -0.141 0.000 1.063 84 E CA 0.053 56.434 56.400 -0.032 0.000 0.944 84 E CB 0.154 29.865 29.700 0.019 0.000 0.950 84 E HN 0.068 8.548 8.360 0.201 0.000 0.444 85 D N 3.581 123.895 120.400 -0.144 0.000 2.346 85 D HA -0.062 nan 4.640 nan 0.000 0.260 85 D C -0.182 175.964 176.300 -0.256 0.000 1.252 85 D CA 0.929 54.785 54.000 -0.240 0.000 0.895 85 D CB -0.318 40.380 40.800 -0.170 0.000 1.097 85 D HN 0.008 8.710 8.370 -0.082 -0.381 0.489 86 E N 6.031 126.101 120.200 -0.217 0.000 2.038 86 E HA -0.361 nan 4.350 nan 0.000 0.195 86 E C -1.010 175.468 176.600 -0.203 0.000 1.000 86 E CA 2.264 58.584 56.400 -0.134 0.000 0.803 86 E CB 0.622 30.296 29.700 -0.043 0.000 0.750 86 E HN 0.618 8.859 8.360 -0.198 0.000 0.448 87 N N -6.711 111.769 118.700 -0.367 0.000 3.533 87 N HA -0.068 nan 4.740 nan 0.000 0.229 87 N C -1.703 173.470 175.510 -0.562 0.000 1.418 87 N CA -0.294 52.549 53.050 -0.346 0.000 0.880 87 N CB 0.678 39.094 38.487 -0.119 0.000 1.415 87 N HN -0.636 7.467 8.380 -0.462 0.000 0.491 88 F N -2.974 116.993 119.950 0.030 0.000 2.881 88 F HA 0.406 nan 4.527 nan 0.000 0.343 88 F C -0.124 175.685 175.800 0.014 0.000 1.233 88 F CA -1.449 56.569 58.000 0.031 0.000 1.262 88 F CB -0.080 38.943 39.000 0.039 0.000 0.980 88 F HN 0.292 8.617 8.300 0.043 0.000 0.506 89 I N -0.548 120.074 120.570 0.086 0.000 2.179 89 I HA -0.372 nan 4.170 nan 0.000 0.242 89 I C 0.254 176.384 176.117 0.022 0.000 1.088 89 I CA 3.467 64.794 61.300 0.044 0.000 1.357 89 I CB 0.173 38.174 38.000 0.002 0.000 1.051 89 I HN -0.455 7.998 8.210 0.024 -0.229 0.409 90 L N -2.456 118.769 121.223 0.003 0.000 2.375 90 L HA 0.043 nan 4.340 nan 0.000 0.271 90 L C -0.993 175.845 176.870 -0.052 0.000 1.107 90 L CA -0.383 54.428 54.840 -0.050 0.000 0.806 90 L CB 0.423 42.438 42.059 -0.073 0.000 1.146 90 L HN -0.129 8.110 8.230 0.016 0.000 0.447 91 K N -1.171 119.180 120.400 -0.082 0.000 2.258 91 K HA 0.245 nan 4.320 nan 0.000 0.236 91 K C -0.876 175.618 176.600 -0.177 0.000 1.008 91 K CA -2.256 53.983 56.287 -0.079 0.000 0.869 91 K CB 2.578 35.081 32.500 0.005 0.000 1.171 91 K HN 0.022 8.222 8.250 -0.084 0.000 0.447 92 H N 2.110 121.180 119.070 -0.000 0.000 2.908 92 H HA 0.091 nan 4.556 nan 0.000 0.269 92 H C 0.095 175.410 175.328 -0.023 0.000 1.303 92 H CA 0.303 56.335 56.048 -0.027 0.000 1.341 92 H CB -0.798 28.928 29.762 -0.061 0.000 1.519 92 H HN 0.074 8.851 8.280 0.129 -0.420 0.505 93 T N 0.157 114.731 114.554 0.034 0.000 3.060 93 T HA 0.069 nan 4.350 nan 0.000 0.249 93 T C -0.731 173.993 174.700 0.040 0.000 1.079 93 T CA -0.544 61.574 62.100 0.031 0.000 1.013 93 T CB 1.563 70.433 68.868 0.003 0.000 0.975 93 T HN -0.392 7.844 8.240 -0.006 0.000 0.518 94 G N 0.726 109.554 108.800 0.047 0.000 2.327 94 G HA2 0.110 nan 3.960 nan 0.000 0.291 94 G HA3 0.110 nan 3.960 nan 0.000 0.291 94 G C -3.312 171.619 174.900 0.052 0.000 1.290 94 G CA -0.703 44.427 45.100 0.051 0.000 0.857 94 G HN -0.674 7.646 8.290 0.050 0.000 0.520 95 P HA -0.123 nan 4.420 nan 0.000 0.267 95 P C -0.695 176.624 177.300 0.032 0.000 1.200 95 P CA 0.740 63.870 63.100 0.048 0.000 0.772 95 P CB -0.242 31.485 31.700 0.045 0.000 0.855 96 G N 0.415 109.233 108.800 0.029 0.000 2.279 96 G HA2 -0.378 nan 3.960 nan 0.000 0.223 96 G HA3 -0.378 nan 3.960 nan 0.000 0.223 96 G C -0.026 174.861 174.900 -0.022 0.000 1.015 96 G CA -0.262 44.849 45.100 0.018 0.000 0.621 96 G HN 0.494 8.808 8.290 0.041 0.000 0.506 97 I N 3.675 124.219 120.570 -0.042 0.000 2.683 97 I HA -0.099 nan 4.170 nan 0.000 0.286 97 I C -1.462 174.495 176.117 -0.266 0.000 1.175 97 I CA 0.147 61.369 61.300 -0.130 0.000 1.429 97 I CB -1.000 36.953 38.000 -0.078 0.000 1.371 97 I HN -0.675 7.441 8.210 -0.007 0.091 0.569 98 L N 8.617 129.540 121.223 -0.499 0.000 2.296 98 L HA 0.684 nan 4.340 nan 0.000 0.286 98 L C -2.192 174.081 176.870 -0.996 0.000 1.023 98 L CA -1.166 53.189 54.840 -0.808 0.000 0.812 98 L CB 2.723 44.081 42.059 -1.168 0.000 1.223 98 L HN 0.230 8.077 8.230 -0.494 0.087 0.421 99 S N 4.447 119.654 115.700 -0.821 0.000 2.556 99 S HA 0.662 nan 4.470 nan 0.000 0.271 99 S C -1.811 172.774 174.600 -0.026 0.000 1.135 99 S CA -1.284 56.625 58.200 -0.485 0.000 0.858 99 S CB 2.265 65.034 63.200 -0.718 0.000 1.114 99 S HN 0.428 8.268 8.310 -0.783 0.000 0.468 100 M N 2.021 121.861 119.600 0.400 0.000 2.185 100 M HA 0.248 nan 4.480 nan 0.000 0.357 100 M C -0.849 175.846 176.300 0.657 0.000 1.260 100 M CA -2.044 53.537 55.300 0.468 0.000 1.124 100 M CB -0.313 32.452 32.600 0.275 0.000 1.600 100 M HN 0.295 8.835 8.290 0.416 0.000 0.467 101 A N 3.483 126.661 122.820 0.597 0.000 2.286 101 A HA 0.146 nan 4.320 nan 0.000 0.286 101 A C -2.632 175.164 177.584 0.353 0.000 1.097 101 A CA -0.251 52.104 52.037 0.529 0.000 0.821 101 A CB 0.888 20.083 19.000 0.325 0.000 1.076 101 A HN 0.461 8.800 8.150 0.491 0.105 0.490 102 N N -2.774 116.105 118.700 0.298 0.000 3.277 102 N HA 0.124 nan 4.740 nan 0.000 0.278 102 N C -1.777 173.800 175.510 0.112 0.000 1.544 102 N CA -0.204 52.930 53.050 0.139 0.000 0.869 102 N CB 2.324 40.840 38.487 0.048 0.000 1.584 102 N HN -0.502 8.089 8.380 0.351 0.000 0.564 103 A N -1.286 121.568 122.820 0.057 0.000 2.959 103 A HA 0.381 nan 4.320 nan 0.000 0.280 103 A C -1.048 176.552 177.584 0.028 0.000 0.953 103 A CA -0.541 51.525 52.037 0.049 0.000 1.047 103 A CB 0.200 19.220 19.000 0.033 0.000 1.147 103 A HN 0.206 8.375 8.150 0.032 0.000 0.489 104 G N 0.075 108.886 108.800 0.018 0.000 2.373 104 G HA2 -0.170 nan 3.960 nan 0.000 0.634 104 G HA3 -0.170 nan 3.960 nan 0.000 0.634 104 G C -3.333 171.563 174.900 -0.007 0.000 1.267 104 G CA -0.431 44.672 45.100 0.004 0.000 1.008 104 G HN -0.274 8.279 8.290 0.017 -0.252 0.497 105 P HA -0.074 nan 4.420 nan 0.000 0.271 105 P C -1.128 176.177 177.300 0.009 0.000 1.216 105 P CA -0.194 62.920 63.100 0.024 0.000 0.776 105 P CB -0.236 31.487 31.700 0.038 0.000 0.881 106 N N 1.669 120.367 118.700 -0.002 0.000 2.740 106 N HA -0.462 nan 4.740 nan 0.000 0.248 106 N C -0.817 174.662 175.510 -0.051 0.000 1.062 106 N CA 1.617 54.644 53.050 -0.038 0.000 0.704 106 N CB -1.805 36.679 38.487 -0.006 0.000 0.968 106 N HN 0.487 9.239 8.380 0.019 -0.361 0.547 107 T N -8.646 105.868 114.554 -0.067 0.000 3.415 107 T HA 0.203 nan 4.350 nan 0.000 0.282 107 T C 0.114 174.765 174.700 -0.081 0.000 1.007 107 T CA -1.390 60.682 62.100 -0.047 0.000 0.958 107 T CB 0.478 69.338 68.868 -0.012 0.000 1.171 107 T HN -0.396 7.801 8.240 -0.071 0.000 0.500 108 N N 3.179 121.739 118.700 -0.234 0.000 2.497 108 N HA -0.006 nan 4.740 nan 0.000 0.268 108 N C -0.401 175.029 175.510 -0.134 0.000 1.171 108 N CA 1.332 54.174 53.050 -0.346 0.000 0.948 108 N CB 1.119 39.005 38.487 -1.003 0.000 1.069 108 N HN -0.374 7.765 8.380 -0.298 0.062 0.460 109 G N 1.122 109.967 108.800 0.074 0.000 2.543 109 G HA2 0.276 nan 3.960 nan 0.000 0.202 109 G HA3 0.276 nan 3.960 nan 0.000 0.202 109 G C -1.525 173.566 174.900 0.318 0.000 1.897 109 G CA 0.278 45.503 45.100 0.208 0.000 0.726 109 G HN 0.302 8.633 8.290 0.067 0.000 0.804 110 S N -2.149 113.712 115.700 0.267 0.000 2.687 110 S HA 0.033 nan 4.470 nan 0.000 0.247 110 S C 0.206 175.139 174.600 0.555 0.000 1.050 110 S CA -0.213 58.259 58.200 0.454 0.000 1.063 110 S CB 1.725 65.213 63.200 0.479 0.000 1.039 110 S HN -0.040 8.364 8.310 0.156 0.000 0.580 111 Q N 0.825 120.827 119.800 0.335 0.000 2.314 111 Q HA 0.152 nan 4.340 nan 0.000 0.258 111 Q C -0.885 175.343 176.000 0.381 0.000 0.954 111 Q CA 0.409 56.365 55.803 0.256 0.000 0.890 111 Q CB 0.958 29.785 28.738 0.148 0.000 1.210 111 Q HN -0.558 7.855 8.270 0.238 0.000 0.410 112 F N -1.179 118.960 119.950 0.314 0.000 2.650 112 F HA 1.036 nan 4.527 nan 0.000 0.320 112 F C -2.535 173.480 175.800 0.358 0.000 1.091 112 F CA -2.643 55.566 58.000 0.349 0.000 0.962 112 F CB 3.507 42.736 39.000 0.381 0.000 1.363 112 F HN 0.430 8.440 8.300 -0.484 0.000 0.482 113 F N -5.705 114.367 119.950 0.203 0.000 2.599 113 F HA 0.861 nan 4.527 nan 0.000 0.311 113 F C -2.347 173.539 175.800 0.143 0.000 1.076 113 F CA -2.502 55.535 58.000 0.061 0.000 0.937 113 F CB 3.145 42.076 39.000 -0.115 0.000 1.282 113 F HN 0.500 8.897 8.300 0.162 0.000 0.460 114 I N 0.063 120.806 120.570 0.287 0.000 2.355 114 I HA 0.436 nan 4.170 nan 0.000 0.288 114 I C -0.572 175.626 176.117 0.136 0.000 0.999 114 I CA -1.739 59.652 61.300 0.152 0.000 1.163 114 I CB 1.582 39.734 38.000 0.253 0.000 1.316 114 I HN 0.414 8.824 8.210 0.333 0.000 0.454 115 C N 9.523 128.878 119.300 0.091 0.000 2.637 115 C HA 0.075 nan 4.460 nan 0.000 0.418 115 C C 1.172 176.214 174.990 0.086 0.000 1.319 115 C CA 0.799 59.886 59.018 0.115 0.000 1.949 115 C CB -0.868 26.944 27.740 0.120 0.000 2.639 115 C HN 0.885 9.120 8.230 0.007 0.000 0.594 116 T N -0.656 113.954 114.554 0.093 0.000 3.174 116 T HA 0.279 nan 4.350 nan 0.000 0.269 116 T C -1.064 173.701 174.700 0.109 0.000 1.017 116 T CA -0.653 61.498 62.100 0.085 0.000 0.899 116 T CB -0.144 68.767 68.868 0.071 0.000 1.077 116 T HN 0.643 8.819 8.240 0.097 0.122 0.552 117 A N 0.805 123.707 122.820 0.135 0.000 2.581 117 A HA 0.201 nan 4.320 nan 0.000 0.290 117 A C -2.789 174.872 177.584 0.128 0.000 1.119 117 A CA -0.673 51.453 52.037 0.149 0.000 0.670 117 A CB 2.012 21.146 19.000 0.222 0.000 1.280 117 A HN -0.701 7.454 8.150 0.138 0.078 0.425 118 K N -1.123 119.347 120.400 0.115 0.000 2.297 118 K HA 0.043 nan 4.320 nan 0.000 0.286 118 K C -0.617 175.985 176.600 0.002 0.000 1.053 118 K CA -0.114 56.219 56.287 0.077 0.000 0.940 118 K CB 0.312 32.863 32.500 0.086 0.000 1.019 118 K HN 0.159 8.488 8.250 0.132 0.000 0.475 119 T N 2.858 117.303 114.554 -0.182 0.000 3.427 119 T HA 0.343 nan 4.350 nan 0.000 0.306 119 T C 0.697 174.945 174.700 -0.753 0.000 1.733 119 T CA -1.686 59.889 62.100 -0.874 0.000 1.599 119 T CB -0.804 67.583 68.868 -0.800 0.000 0.964 119 T HN 0.380 8.591 8.240 -0.048 0.000 0.701 120 E N 2.439 122.500 120.200 -0.232 0.000 2.338 120 E HA -0.240 nan 4.350 nan 0.000 0.197 120 E C 1.090 177.706 176.600 0.026 0.000 1.007 120 E CA 2.335 58.721 56.400 -0.023 0.000 0.849 120 E CB -0.727 29.032 29.700 0.098 0.000 0.774 120 E HN 0.492 8.824 8.360 -0.048 0.000 0.506 121 W N -1.990 119.319 121.300 0.015 0.000 2.525 121 W HA -0.155 nan 4.660 nan 0.000 0.259 121 W C 0.459 176.978 176.519 -0.000 0.000 1.253 121 W CA 0.612 57.954 57.345 -0.004 0.000 1.262 121 W CB -0.655 28.783 29.460 -0.037 0.000 1.122 121 W HN -0.484 7.902 8.180 0.382 0.024 0.607 122 L N -2.439 118.495 121.223 -0.482 0.000 2.592 122 L HA -0.031 nan 4.340 nan 0.000 0.227 122 L C -0.168 176.684 176.870 -0.029 0.000 1.127 122 L CA -0.218 54.439 54.840 -0.304 0.000 0.884 122 L CB -0.514 41.133 42.059 -0.687 0.000 1.065 122 L HN -0.181 7.403 8.230 -0.828 0.150 0.457 123 D N 0.062 120.505 120.400 0.072 0.000 2.458 123 D HA -0.147 nan 4.640 nan 0.000 0.243 123 D C 0.764 177.086 176.300 0.037 0.000 1.146 123 D CA 2.291 56.416 54.000 0.209 0.000 0.877 123 D CB 0.062 40.958 40.800 0.160 0.000 1.176 123 D HN -0.724 7.478 8.370 0.001 0.168 0.461 124 G N 2.065 110.829 108.800 -0.060 0.000 2.176 124 G HA2 -0.426 nan 3.960 nan 0.000 0.253 124 G HA3 -0.426 nan 3.960 nan 0.000 0.253 124 G C -0.071 174.287 174.900 -0.904 0.000 0.979 124 G CA 1.343 46.118 45.100 -0.542 0.000 0.641 124 G HN 0.646 9.010 8.290 0.123 0.000 0.530 125 K N -1.627 118.568 120.400 -0.341 0.000 2.435 125 K HA 0.166 nan 4.320 nan 0.000 0.199 125 K C -0.542 175.980 176.600 -0.130 0.000 1.153 125 K CA 0.436 56.575 56.287 -0.246 0.000 0.974 125 K CB 1.976 34.449 32.500 -0.045 0.000 0.997 125 K HN -0.421 7.721 8.250 -0.047 0.079 0.547 126 H N -0.842 118.451 119.070 0.370 0.000 2.609 126 H HA 0.143 nan 4.556 nan 0.000 0.344 126 H C -1.528 174.137 175.328 0.562 0.000 1.040 126 H CA -0.800 55.549 56.048 0.502 0.000 1.216 126 H CB 2.560 32.647 29.762 0.541 0.000 1.529 126 H HN -0.659 7.884 8.280 0.439 0.000 0.519 127 V N 4.866 125.048 119.914 0.446 0.000 2.446 127 V HA -0.080 nan 4.120 nan 0.000 0.276 127 V C -0.632 175.607 176.094 0.241 0.000 1.030 127 V CA 0.285 62.722 62.300 0.228 0.000 1.033 127 V CB -0.106 31.721 31.823 0.007 0.000 0.993 127 V HN 0.506 8.908 8.190 0.353 0.000 0.477 128 V N 7.056 127.031 119.914 0.102 0.000 2.583 128 V HA 0.298 nan 4.120 nan 0.000 0.287 128 V C -0.173 175.990 176.094 0.116 0.000 1.051 128 V CA 0.629 62.900 62.300 -0.048 0.000 1.010 128 V CB -0.101 31.582 31.823 -0.233 0.000 0.988 128 V HN 0.432 8.679 8.190 0.094 0.000 0.478 129 F N 0.935 120.840 119.950 -0.074 0.000 2.960 129 F HA 0.502 nan 4.527 nan 0.000 0.345 129 F C -1.870 173.771 175.800 -0.265 0.000 1.147 129 F CA -1.400 56.573 58.000 -0.045 0.000 1.099 129 F CB 2.388 41.332 39.000 -0.093 0.000 1.219 129 F HN 0.677 8.618 8.300 -0.598 0.000 0.525 130 G N -1.588 106.690 108.800 -0.870 0.000 2.550 130 G HA2 0.322 nan 3.960 nan 0.000 0.293 130 G HA3 0.322 nan 3.960 nan 0.000 0.293 130 G C -3.249 171.168 174.900 -0.805 0.000 1.402 130 G CA 0.472 44.846 45.100 -1.211 0.000 0.784 130 G HN -0.822 7.052 8.290 -0.692 0.000 0.482 131 K N -1.709 118.312 120.400 -0.632 0.000 2.546 131 K HA 0.542 nan 4.320 nan 0.000 0.264 131 K C -1.322 175.232 176.600 -0.077 0.000 0.937 131 K CA -1.546 54.618 56.287 -0.206 0.000 0.833 131 K CB 4.636 37.159 32.500 0.037 0.000 1.378 131 K HN 0.334 8.142 8.250 -0.738 0.000 0.432 132 V N 6.365 126.289 119.914 0.018 0.000 2.475 132 V HA -0.229 nan 4.120 nan 0.000 0.292 132 V C -0.468 175.575 176.094 -0.085 0.000 1.003 132 V CA 1.718 63.990 62.300 -0.048 0.000 1.120 132 V CB -1.091 30.702 31.823 -0.049 0.000 0.937 132 V HN 0.381 8.456 8.190 0.014 0.124 0.476 133 K N 8.201 128.522 120.400 -0.132 0.000 2.078 133 K HA -0.034 nan 4.320 nan 0.000 0.203 133 K C 0.274 176.819 176.600 -0.092 0.000 1.043 133 K CA 1.294 57.531 56.287 -0.084 0.000 0.960 133 K CB 1.170 33.625 32.500 -0.074 0.000 0.761 133 K HN 0.743 8.748 8.250 -0.218 0.114 0.448 134 E N -3.443 116.673 120.200 -0.139 0.000 2.383 134 E HA 0.190 nan 4.350 nan 0.000 0.275 134 E C -1.451 175.061 176.600 -0.147 0.000 0.918 134 E CA -0.329 56.005 56.400 -0.110 0.000 0.764 134 E CB 2.961 32.612 29.700 -0.082 0.000 1.252 134 E HN -0.662 7.574 8.360 -0.206 0.000 0.449 135 G N 1.683 110.424 108.800 -0.099 0.000 2.143 135 G HA2 -0.265 nan 3.960 nan 0.000 0.175 135 G HA3 -0.265 nan 3.960 nan 0.000 0.175 135 G C 0.283 175.141 174.900 -0.069 0.000 1.004 135 G CA 0.334 45.380 45.100 -0.090 0.000 0.671 135 G HN 0.574 8.821 8.290 -0.072 0.000 0.512 136 M N 0.759 120.326 119.600 -0.055 0.000 2.149 136 M HA -0.274 nan 4.480 nan 0.000 0.261 136 M C 0.465 176.755 176.300 -0.016 0.000 1.064 136 M CA 1.721 57.003 55.300 -0.030 0.000 1.102 136 M CB -0.779 31.809 32.600 -0.019 0.000 1.369 136 M HN 0.028 8.283 8.290 -0.058 0.000 0.408 137 N N -1.825 116.865 118.700 -0.016 0.000 2.205 137 N HA -0.291 nan 4.740 nan 0.000 0.186 137 N C 2.232 177.740 175.510 -0.003 0.000 1.015 137 N CA 3.010 56.055 53.050 -0.009 0.000 0.862 137 N CB -1.401 37.081 38.487 -0.008 0.000 0.986 137 N HN 0.443 8.800 8.380 -0.021 0.010 0.429 138 I N -1.149 119.421 120.570 -0.001 0.000 2.353 138 I HA -0.232 nan 4.170 nan 0.000 0.248 138 I C 1.612 177.737 176.117 0.013 0.000 1.119 138 I CA 2.166 63.476 61.300 0.016 0.000 1.417 138 I CB -1.220 36.793 38.000 0.022 0.000 1.078 138 I HN -0.170 7.900 8.210 -0.011 0.133 0.421 139 V N 0.482 120.397 119.914 0.001 0.000 2.358 139 V HA -0.432 nan 4.120 nan 0.000 0.246 139 V C 2.263 178.351 176.094 -0.009 0.000 1.047 139 V CA 4.434 66.732 62.300 -0.004 0.000 1.035 139 V CB -0.615 31.219 31.823 0.018 0.000 0.658 139 V HN -0.266 7.836 8.190 -0.005 0.085 0.452 140 E N -1.145 119.051 120.200 -0.007 0.000 2.153 140 E HA -0.399 nan 4.350 nan 0.000 0.194 140 E C 2.486 179.062 176.600 -0.040 0.000 0.988 140 E CA 3.011 59.400 56.400 -0.017 0.000 0.811 140 E CB -0.460 29.232 29.700 -0.014 0.000 0.746 140 E HN 0.266 8.624 8.360 -0.004 0.000 0.466 141 A N -0.580 122.225 122.820 -0.025 0.000 1.897 141 A HA -0.195 nan 4.320 nan 0.000 0.215 141 A C 2.341 179.901 177.584 -0.040 0.000 1.181 141 A CA 2.794 54.809 52.037 -0.036 0.000 0.620 141 A CB -0.806 18.218 19.000 0.039 0.000 0.821 141 A HN -0.326 7.691 8.150 -0.006 0.130 0.443 142 M N -0.938 118.693 119.600 0.052 0.000 2.149 142 M HA -0.480 nan 4.480 nan 0.000 0.261 142 M C 2.491 178.818 176.300 0.046 0.000 1.064 142 M CA 4.011 59.392 55.300 0.134 0.000 1.102 142 M CB -0.307 32.278 32.600 -0.024 0.000 1.369 142 M HN -0.087 8.223 8.290 0.032 0.000 0.408 143 E N -1.099 119.078 120.200 -0.039 0.000 2.136 143 E HA -0.418 nan 4.350 nan 0.000 0.202 143 E C 2.542 179.074 176.600 -0.114 0.000 1.019 143 E CA 3.474 59.844 56.400 -0.050 0.000 0.819 143 E CB -0.647 29.028 29.700 -0.042 0.000 0.739 143 E HN -0.161 8.178 8.360 -0.035 0.000 0.458 144 R N -2.123 118.205 120.500 -0.286 0.000 2.159 144 R HA -0.239 nan 4.340 nan 0.000 0.237 144 R C 2.069 178.087 176.300 -0.470 0.000 1.131 144 R CA 2.201 58.031 56.100 -0.449 0.000 0.982 144 R CB -0.175 29.699 30.300 -0.710 0.000 0.868 144 R HN -0.535 7.418 8.270 -0.297 0.139 0.453 145 F N -3.815 116.139 119.950 0.006 0.000 2.773 145 F HA 0.041 nan 4.527 nan 0.000 0.304 145 F C -0.367 175.445 175.800 0.020 0.000 1.129 145 F CA -0.058 57.950 58.000 0.014 0.000 1.378 145 F CB -0.554 38.455 39.000 0.015 0.000 1.095 145 F HN -0.449 7.535 8.300 -0.281 0.147 0.565 146 G N -1.729 107.135 108.800 0.107 0.000 2.642 146 G HA2 0.535 nan 3.960 nan 0.000 0.291 146 G HA3 0.535 nan 3.960 nan 0.000 0.291 146 G C -1.873 173.065 174.900 0.065 0.000 1.345 146 G CA -1.396 43.759 45.100 0.091 0.000 1.043 146 G HN -0.597 7.631 8.290 0.028 0.079 0.528 147 S N -3.485 112.252 115.700 0.061 0.000 2.643 147 S HA 0.238 nan 4.470 nan 0.000 0.270 147 S C 0.624 175.255 174.600 0.053 0.000 1.166 147 S CA -1.056 57.174 58.200 0.050 0.000 0.815 147 S CB 2.271 65.501 63.200 0.049 0.000 1.139 147 S HN -0.394 7.956 8.310 0.067 0.000 0.472 148 R N 0.888 121.414 120.500 0.042 0.000 2.241 148 R HA -0.174 nan 4.340 nan 0.000 0.224 148 R C -0.362 175.966 176.300 0.047 0.000 1.101 148 R CA 2.107 58.233 56.100 0.042 0.000 0.995 148 R CB -0.715 29.597 30.300 0.020 0.000 0.870 148 R HN 0.729 9.019 8.270 0.033 0.000 0.463 149 N N -5.462 113.266 118.700 0.046 0.000 2.280 149 N HA 0.011 nan 4.740 nan 0.000 0.192 149 N C 0.380 175.926 175.510 0.060 0.000 1.109 149 N CA -0.378 52.700 53.050 0.047 0.000 0.855 149 N CB 0.004 38.514 38.487 0.039 0.000 0.974 149 N HN -0.452 7.903 8.380 0.044 0.052 0.482 150 G N -0.005 108.835 108.800 0.066 0.000 2.241 150 G HA2 -0.407 nan 3.960 nan 0.000 0.244 150 G HA3 -0.407 nan 3.960 nan 0.000 0.244 150 G C -0.694 174.246 174.900 0.067 0.000 0.998 150 G CA 0.055 45.193 45.100 0.063 0.000 0.621 150 G HN 0.270 8.419 8.290 0.067 0.181 0.519 151 K N 3.235 123.676 120.400 0.070 0.000 2.401 151 K HA 0.007 nan 4.320 nan 0.000 0.278 151 K C -0.578 176.073 176.600 0.086 0.000 1.018 151 K CA 0.575 56.908 56.287 0.076 0.000 0.981 151 K CB 0.653 33.192 32.500 0.065 0.000 0.933 151 K HN -0.452 8.038 8.250 0.063 -0.202 0.477 152 T N -1.844 112.769 114.554 0.098 0.000 2.852 152 T HA 0.372 nan 4.350 nan 0.000 0.281 152 T C -0.197 174.568 174.700 0.108 0.000 0.993 152 T CA -1.630 60.542 62.100 0.120 0.000 0.933 152 T CB 1.450 70.394 68.868 0.127 0.000 1.187 152 T HN 0.053 8.351 8.240 0.097 0.000 0.559 153 S N -4.011 111.767 115.700 0.129 0.000 2.649 153 S HA 0.089 nan 4.470 nan 0.000 0.246 153 S C -0.291 174.334 174.600 0.042 0.000 1.057 153 S CA 0.261 58.521 58.200 0.099 0.000 1.051 153 S CB 1.410 64.697 63.200 0.144 0.000 1.018 153 S HN 0.167 8.591 8.310 0.189 0.000 0.569 154 K N 1.000 121.387 120.400 -0.021 0.000 2.443 154 K HA 0.397 nan 4.320 nan 0.000 0.251 154 K C -2.501 174.039 176.600 -0.100 0.000 0.972 154 K CA -1.342 54.853 56.287 -0.153 0.000 0.833 154 K CB 3.270 35.477 32.500 -0.489 0.000 1.317 154 K HN -0.667 7.597 8.250 0.024 0.000 0.441 155 K N 3.052 123.403 120.400 -0.082 0.000 2.262 155 K HA 0.148 nan 4.320 nan 0.000 0.282 155 K C -1.140 175.445 176.600 -0.027 0.000 1.066 155 K CA -0.698 55.577 56.287 -0.020 0.000 0.901 155 K CB 0.806 33.299 32.500 -0.012 0.000 1.089 155 K HN 0.209 8.709 8.250 -0.103 -0.312 0.476 156 I N 7.677 128.276 120.570 0.048 0.000 2.312 156 I HA 0.341 nan 4.170 nan 0.000 0.291 156 I C -0.875 175.376 176.117 0.223 0.000 1.031 156 I CA -1.615 59.747 61.300 0.103 0.000 1.293 156 I CB -0.832 37.257 38.000 0.147 0.000 1.403 156 I HN 0.335 8.600 8.210 0.092 0.000 0.484 157 T N 8.984 123.637 114.554 0.165 0.000 2.912 157 T HA 0.654 nan 4.350 nan 0.000 0.288 157 T C -0.975 173.823 174.700 0.164 0.000 1.030 157 T CA -1.051 61.135 62.100 0.143 0.000 1.020 157 T CB 2.917 71.823 68.868 0.064 0.000 1.056 157 T HN 0.786 9.092 8.240 0.111 0.000 0.480 158 I N 3.738 124.354 120.570 0.077 0.000 2.269 158 I HA 0.230 nan 4.170 nan 0.000 0.293 158 I C -0.782 175.335 176.117 -0.000 0.000 1.106 158 I CA -0.577 60.712 61.300 -0.018 0.000 1.248 158 I CB -0.940 36.867 38.000 -0.322 0.000 1.444 158 I HN 0.592 8.821 8.210 0.033 0.000 0.497 159 A N 9.299 132.151 122.820 0.054 0.000 1.898 159 A HA -0.132 nan 4.320 nan 0.000 0.216 159 A C -0.461 177.155 177.584 0.053 0.000 1.181 159 A CA 2.267 54.335 52.037 0.052 0.000 0.620 159 A CB 0.289 19.331 19.000 0.069 0.000 0.819 159 A HN 0.846 9.050 8.150 0.090 0.000 0.442 160 D N -5.039 115.416 120.400 0.092 0.000 2.570 160 D HA 0.325 nan 4.640 nan 0.000 0.244 160 D C -2.512 173.829 176.300 0.069 0.000 1.178 160 D CA -0.823 53.240 54.000 0.104 0.000 0.881 160 D CB 3.508 44.435 40.800 0.211 0.000 1.453 160 D HN -0.704 7.742 8.370 0.126 0.000 0.447 161 C N -4.101 115.138 119.300 -0.101 0.000 3.302 161 C HA 1.026 nan 4.460 nan 0.000 0.347 161 C C -1.945 172.663 174.990 -0.637 0.000 1.218 161 C CA -3.004 55.742 59.018 -0.454 0.000 1.234 161 C CB 4.041 31.712 27.740 -0.115 0.000 1.551 161 C HN 0.355 8.551 8.230 -0.057 0.000 0.501 162 G N -1.589 106.548 108.800 -1.105 0.000 2.341 162 G HA2 0.154 nan 3.960 nan 0.000 0.299 162 G HA3 0.154 nan 3.960 nan 0.000 0.299 162 G C -3.640 171.086 174.900 -0.289 0.000 1.274 162 G CA 0.669 45.473 45.100 -0.494 0.000 0.853 162 G HN -0.149 7.201 8.290 -1.568 0.000 0.493 163 Q N -0.800 119.029 119.800 0.048 0.000 2.235 163 Q HA 0.662 nan 4.340 nan 0.000 0.256 163 Q C -0.683 175.477 176.000 0.266 0.000 0.951 163 Q CA -1.194 54.689 55.803 0.133 0.000 0.890 163 Q CB 1.903 30.679 28.738 0.063 0.000 1.279 163 Q HN -0.111 8.207 8.270 0.080 0.000 0.444 164 L N 4.382 125.743 121.223 0.229 0.000 2.541 164 L HA 0.290 nan 4.340 nan 0.000 0.187 164 L C -0.207 176.718 176.870 0.092 0.000 1.098 164 L CA 0.922 55.863 54.840 0.168 0.000 0.846 164 L CB 1.905 44.054 42.059 0.150 0.000 1.151 164 L HN 0.764 9.102 8.230 0.180 0.000 0.492 165 E N 0.000 120.248 120.200 0.080 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.432 56.400 0.054 0.000 0.976 165 E CB 0.000 29.725 29.700 0.042 0.000 0.812 165 E HN 0.000 8.417 8.360 0.095 0.000 0.440