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 1i2m_1_A DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLXXXXXK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.911 176.000 -0.149 0.000 1.003 8 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 8 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 9 V N 3.666 123.468 119.914 -0.186 0.000 2.427 9 V HA 0.289 4.409 4.120 -0.000 0.000 0.268 9 V C -0.084 175.714 176.094 -0.494 0.000 1.046 9 V CA 0.185 62.273 62.300 -0.354 0.000 0.970 9 V CB 1.047 32.712 31.823 -0.264 0.000 1.001 9 V HN 0.676 nan 8.190 nan 0.000 0.476 10 Q N 3.531 122.924 119.800 -0.678 0.000 2.372 10 Q HA 0.695 5.035 4.340 -0.000 0.000 0.273 10 Q C -1.956 173.612 176.000 -0.721 0.000 1.078 10 Q CA -0.582 54.906 55.803 -0.525 0.000 0.806 10 Q CB 2.321 30.927 28.738 -0.221 0.000 1.332 10 Q HN 0.632 nan 8.270 nan 0.000 0.435 11 F N 1.252 121.182 119.950 -0.032 0.000 2.569 11 F HA 0.384 4.911 4.527 -0.000 0.000 0.312 11 F C -0.362 175.555 175.800 0.195 0.000 1.109 11 F CA -0.862 57.173 58.000 0.059 0.000 0.919 11 F CB 1.748 40.770 39.000 0.037 0.000 1.211 11 F HN 0.302 nan 8.300 nan 0.000 0.446 12 K N 4.130 124.748 120.400 0.363 0.000 2.276 12 K HA 0.577 4.896 4.320 -0.000 0.000 0.285 12 K C -1.488 175.259 176.600 0.245 0.000 1.062 12 K CA -0.333 56.118 56.287 0.273 0.000 0.918 12 K CB 0.722 33.265 32.500 0.072 0.000 1.055 12 K HN 0.830 nan 8.250 nan 0.000 0.477 13 L N 5.557 126.967 121.223 0.311 0.000 2.325 13 L HA 0.393 4.732 4.340 -0.000 0.000 0.281 13 L C -1.251 175.718 176.870 0.165 0.000 1.004 13 L CA -0.946 54.032 54.840 0.230 0.000 0.823 13 L CB 1.693 43.930 42.059 0.298 0.000 1.236 13 L HN 0.413 nan 8.230 nan 0.000 0.415 14 V N 5.855 125.797 119.914 0.047 0.000 2.383 14 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 14 V C -0.153 175.945 176.094 0.007 0.000 1.036 14 V CA -0.463 61.873 62.300 0.061 0.000 0.889 14 V CB 1.479 33.305 31.823 0.006 0.000 0.985 14 V HN 0.545 nan 8.190 nan 0.000 0.459 15 L N 8.486 129.742 121.223 0.055 0.000 2.280 15 L HA 0.751 5.090 4.340 -0.000 0.000 0.287 15 L C -0.295 176.498 176.870 -0.130 0.000 1.023 15 L CA 0.021 54.830 54.840 -0.051 0.000 0.819 15 L CB 1.442 43.520 42.059 0.033 0.000 1.212 15 L HN 0.541 nan 8.230 nan 0.000 0.420 16 V N 2.155 121.869 119.914 -0.334 0.000 2.914 16 V HA 1.132 5.252 4.120 -0.000 0.000 0.314 16 V C -0.071 175.526 176.094 -0.828 0.000 1.084 16 V CA 0.043 61.992 62.300 -0.585 0.000 0.963 16 V CB 1.236 32.514 31.823 -0.909 0.000 1.025 16 V HN 1.120 nan 8.190 nan 0.000 0.432 17 G N 1.118 109.404 108.800 -0.856 0.000 2.340 17 G HA2 0.407 4.367 3.960 -0.000 0.000 0.298 17 G HA3 0.407 4.367 3.960 -0.000 0.000 0.298 17 G C -1.828 173.043 174.900 -0.050 0.000 1.498 17 G CA -0.783 43.944 45.100 -0.622 0.000 0.847 17 G HN 0.840 nan 8.290 nan 0.000 0.594 18 D N -0.311 120.242 120.400 0.255 0.000 2.378 18 D HA 0.462 5.102 4.640 -0.000 0.000 0.238 18 D C 1.267 177.664 176.300 0.160 0.000 1.180 18 D CA 1.230 55.401 54.000 0.284 0.000 0.895 18 D CB 0.780 41.748 40.800 0.280 0.000 1.192 18 D HN 0.655 nan 8.370 nan 0.000 0.438 19 G N -0.896 108.004 108.800 0.167 0.000 2.491 19 G HA2 0.411 4.370 3.960 -0.000 0.000 0.242 19 G HA3 0.411 4.370 3.960 -0.000 0.000 0.242 19 G C 0.931 175.891 174.900 0.099 0.000 1.266 19 G CA -0.061 45.114 45.100 0.124 0.000 0.844 19 G HN 0.803 nan 8.290 nan 0.000 0.571 20 G N 0.509 109.354 108.800 0.075 0.000 2.143 20 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.248 20 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.248 20 G C 1.007 175.940 174.900 0.055 0.000 0.991 20 G CA 1.352 46.490 45.100 0.064 0.000 0.689 20 G HN 1.762 nan 8.290 nan 0.000 0.522 21 T N -2.481 112.099 114.554 0.043 0.000 3.122 21 T HA 0.474 4.823 4.350 -0.000 0.000 0.250 21 T C 2.028 176.713 174.700 -0.025 0.000 1.067 21 T CA 1.216 63.322 62.100 0.011 0.000 0.966 21 T CB 0.580 69.455 68.868 0.012 0.000 1.002 21 T HN 2.124 nan 8.240 nan 0.000 0.542 22 G N 1.908 110.715 108.800 0.012 0.000 2.132 22 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.234 22 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.234 22 G C 0.809 175.737 174.900 0.046 0.000 0.989 22 G CA 0.331 45.454 45.100 0.038 0.000 0.676 22 G HN 0.526 nan 8.290 nan 0.000 0.522 23 K N -0.436 119.972 120.400 0.013 0.000 2.026 23 K HA -0.087 4.232 4.320 -0.000 0.000 0.208 23 K C 2.596 179.256 176.600 0.100 0.000 1.048 23 K CA 1.861 58.168 56.287 0.033 0.000 0.929 23 K CB -0.341 32.156 32.500 -0.006 0.000 0.713 23 K HN 0.388 nan 8.250 nan 0.000 0.439 24 T N 0.856 115.450 114.554 0.066 0.000 2.674 24 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 24 T C 2.015 176.750 174.700 0.059 0.000 1.039 24 T CA 1.874 63.997 62.100 0.038 0.000 1.150 24 T CB -0.446 68.445 68.868 0.038 0.000 0.864 24 T HN 0.266 nan 8.240 nan 0.000 0.427 25 T N 1.970 116.588 114.554 0.108 0.000 2.720 25 T HA -0.093 4.256 4.350 -0.000 0.000 0.268 25 T C 1.546 176.394 174.700 0.247 0.000 1.037 25 T CA 1.124 63.315 62.100 0.152 0.000 1.144 25 T CB -0.559 68.414 68.868 0.174 0.000 0.864 25 T HN 0.315 nan 8.240 nan 0.000 0.444 26 F N 1.937 121.937 119.950 0.083 0.000 2.065 26 F HA -0.169 4.358 4.527 0.001 0.000 0.298 26 F C 2.255 178.150 175.800 0.160 0.000 1.112 26 F CA 0.964 58.977 58.000 0.023 0.000 1.212 26 F CB -0.780 38.106 39.000 -0.189 0.000 0.975 26 F HN -0.064 nan 8.300 nan 0.000 0.476 27 V N 0.636 120.569 119.914 0.031 0.000 2.270 27 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 27 V C 2.411 178.449 176.094 -0.094 0.000 1.043 27 V CA 2.220 64.456 62.300 -0.106 0.000 1.014 27 V CB -0.781 30.907 31.823 -0.226 0.000 0.645 27 V HN 0.259 nan 8.190 nan 0.000 0.447 28 K N 0.032 120.386 120.400 -0.077 0.000 2.107 28 K HA -0.236 4.084 4.320 -0.000 0.000 0.211 28 K C 2.217 178.793 176.600 -0.039 0.000 1.049 28 K CA 1.802 58.057 56.287 -0.052 0.000 0.927 28 K CB -0.307 32.185 32.500 -0.012 0.000 0.714 28 K HN 0.411 nan 8.250 nan 0.000 0.452 29 R N -0.127 120.367 120.500 -0.010 0.000 2.285 29 R HA -0.079 4.261 4.340 -0.000 0.000 0.213 29 R C 0.907 177.062 176.300 -0.241 0.000 1.068 29 R CA 0.890 56.940 56.100 -0.084 0.000 1.004 29 R CB -0.141 30.160 30.300 0.002 0.000 0.873 29 R HN 0.415 nan 8.270 nan 0.000 0.467 30 H N -0.716 118.272 119.070 -0.136 0.000 2.520 30 H HA 0.238 4.794 4.556 -0.001 0.000 0.284 30 H C 0.230 175.401 175.328 -0.262 0.000 1.037 30 H CA -0.213 55.691 56.048 -0.240 0.000 1.168 30 H CB 0.374 29.919 29.762 -0.362 0.000 1.497 30 H HN -0.059 nan 8.280 nan 0.000 0.547 38 K N 0.790 121.149 120.400 -0.068 0.000 2.219 38 K HA 0.341 4.660 4.320 -0.000 0.000 0.258 38 K C -0.877 175.642 176.600 -0.135 0.000 1.008 38 K CA -0.183 55.941 56.287 -0.271 0.000 0.928 38 K CB 0.331 32.552 32.500 -0.465 0.000 0.983 38 K HN 0.532 nan 8.250 nan 0.000 0.484 39 Y N -2.520 117.626 120.300 -0.256 0.000 2.638 39 Y HA 0.494 5.044 4.550 -0.000 0.000 0.335 39 Y C -1.634 174.123 175.900 -0.238 0.000 1.155 39 Y CA -1.573 56.410 58.100 -0.195 0.000 1.046 39 Y CB 0.790 39.161 38.460 -0.147 0.000 1.303 39 Y HN 0.216 nan 8.280 nan 0.000 0.460 40 V N 2.350 122.338 119.914 0.124 0.000 2.383 40 V HA 0.627 4.747 4.120 -0.000 0.000 0.275 40 V C 0.563 176.716 176.094 0.097 0.000 1.036 40 V CA 0.218 62.520 62.300 0.002 0.000 0.889 40 V CB 0.626 32.443 31.823 -0.010 0.000 0.985 40 V HN 1.096 nan 8.190 nan 0.000 0.459 41 A N 3.735 126.512 122.820 -0.071 0.000 2.343 41 A HA 0.539 4.859 4.320 -0.000 0.000 0.223 41 A C 0.759 178.320 177.584 -0.039 0.000 1.214 41 A CA 0.705 52.716 52.037 -0.044 0.000 0.900 41 A CB 0.513 19.348 19.000 -0.275 0.000 0.942 41 A HN 0.782 nan 8.150 nan 0.000 0.507 42 T N -1.895 112.623 114.554 -0.059 0.000 2.652 42 T HA 0.302 4.652 4.350 -0.000 0.000 0.303 42 T C -1.868 172.854 174.700 0.038 0.000 1.738 42 T CA -0.598 61.515 62.100 0.022 0.000 0.969 42 T CB 0.030 68.951 68.868 0.088 0.000 1.778 42 T HN 0.003 nan 8.240 nan 0.000 0.494 43 L N 2.515 123.781 121.223 0.073 0.000 2.559 43 L HA 0.285 4.625 4.340 -0.000 0.000 0.274 43 L C 1.901 178.854 176.870 0.138 0.000 1.205 43 L CA 2.392 57.288 54.840 0.093 0.000 0.907 43 L CB -0.197 41.922 42.059 0.100 0.000 1.153 43 L HN 1.287 nan 8.230 nan 0.000 0.490 44 G N 3.874 112.731 108.800 0.095 0.000 2.200 44 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 44 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 44 G C 0.109 175.066 174.900 0.095 0.000 0.993 44 G CA 0.461 45.618 45.100 0.096 0.000 0.701 44 G HN 0.477 nan 8.290 nan 0.000 0.524 45 V N 0.511 120.468 119.914 0.071 0.000 2.443 45 V HA 0.421 4.540 4.120 -0.000 0.000 0.293 45 V C 0.034 176.053 176.094 -0.126 0.000 1.021 45 V CA -1.017 61.306 62.300 0.038 0.000 0.848 45 V CB 1.676 33.590 31.823 0.152 0.000 0.998 45 V HN 0.399 nan 8.190 nan 0.000 0.424 46 E N 3.125 123.248 120.200 -0.129 0.000 2.277 46 E HA 0.617 4.966 4.350 -0.000 0.000 0.274 46 E C -1.083 175.239 176.600 -0.464 0.000 1.022 46 E CA -0.655 55.563 56.400 -0.304 0.000 0.853 46 E CB 2.500 32.054 29.700 -0.243 0.000 1.086 46 E HN 0.411 nan 8.360 nan 0.000 0.397 47 V N 2.849 122.282 119.914 -0.801 0.000 2.459 47 V HA 0.219 4.339 4.120 -0.000 0.000 0.295 47 V C -1.004 174.604 176.094 -0.810 0.000 1.029 47 V CA -0.808 60.979 62.300 -0.854 0.000 0.874 47 V CB 1.128 32.119 31.823 -1.387 0.000 0.985 47 V HN 0.641 nan 8.190 nan 0.000 0.438 48 H N 5.299 124.216 119.070 -0.255 0.000 2.638 48 H HA 0.415 4.971 4.556 -0.001 0.000 0.317 48 H C -2.583 172.711 175.328 -0.057 0.000 1.006 48 H CA -1.944 54.019 56.048 -0.141 0.000 1.222 48 H CB 1.576 31.300 29.762 -0.064 0.000 1.419 48 H HN 0.434 nan 8.280 nan 0.000 0.489 49 P HA 0.103 nan 4.420 nan 0.000 0.282 49 P C -0.699 176.621 177.300 0.033 0.000 1.262 49 P CA -0.154 62.992 63.100 0.076 0.000 0.773 49 P CB 1.340 33.088 31.700 0.080 0.000 0.879 50 L N 3.874 125.123 121.223 0.044 0.000 2.349 50 L HA 0.452 4.791 4.340 -0.000 0.000 0.278 50 L C -0.060 176.721 176.870 -0.148 0.000 0.996 50 L CA -1.170 53.596 54.840 -0.123 0.000 0.825 50 L CB 2.277 44.233 42.059 -0.170 0.000 1.243 50 L HN 0.082 nan 8.230 nan 0.000 0.412 51 V N 3.443 123.145 119.914 -0.353 0.000 2.398 51 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 51 V C -0.542 175.162 176.094 -0.651 0.000 1.026 51 V CA -0.315 61.772 62.300 -0.356 0.000 0.868 51 V CB 1.530 33.152 31.823 -0.336 0.000 0.982 51 V HN 0.363 nan 8.190 nan 0.000 0.443 52 F N 2.679 122.376 119.950 -0.421 0.000 2.482 52 F HA 0.525 5.051 4.527 -0.001 0.000 0.331 52 F C 0.407 175.928 175.800 -0.465 0.000 1.115 52 F CA -0.567 57.096 58.000 -0.560 0.000 0.955 52 F CB 1.223 39.688 39.000 -0.891 0.000 1.136 52 F HN 0.485 nan 8.300 nan 0.000 0.452 53 H N 0.479 119.495 119.070 -0.091 0.000 2.502 53 H HA 0.565 5.121 4.556 -0.000 0.000 0.327 53 H C 0.279 175.641 175.328 0.056 0.000 1.099 53 H CA -0.184 55.853 56.048 -0.017 0.000 1.323 53 H CB 1.382 31.133 29.762 -0.018 0.000 1.450 53 H HN 0.719 nan 8.280 nan 0.000 0.502 54 T N -0.859 113.840 114.554 0.242 0.000 2.804 54 T HA 0.086 4.436 4.350 -0.000 0.000 0.290 54 T C 0.755 175.564 174.700 0.182 0.000 1.099 54 T CA -1.065 61.196 62.100 0.268 0.000 1.011 54 T CB 0.978 70.044 68.868 0.330 0.000 1.291 54 T HN 0.677 nan 8.240 nan 0.000 0.523 55 N N -0.307 118.492 118.700 0.164 0.000 2.515 55 N HA 0.069 4.809 4.740 -0.000 0.000 0.191 55 N C 0.765 176.327 175.510 0.088 0.000 1.182 55 N CA 0.001 53.114 53.050 0.106 0.000 0.879 55 N CB -0.266 38.275 38.487 0.091 0.000 0.984 55 N HN 0.396 nan 8.380 nan 0.000 0.453 56 R N -0.404 120.159 120.500 0.105 0.000 2.572 56 R HA 0.412 4.751 4.340 -0.000 0.000 0.370 56 R C 0.213 176.560 176.300 0.079 0.000 1.005 56 R CA 0.173 56.323 56.100 0.082 0.000 1.146 56 R CB 0.532 30.884 30.300 0.086 0.000 1.390 56 R HN 0.356 nan 8.270 nan 0.000 0.553 57 G N 0.873 109.728 108.800 0.092 0.000 2.555 57 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 57 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 57 G C -2.860 172.106 174.900 0.110 0.000 1.275 57 G CA -1.025 44.127 45.100 0.086 0.000 0.871 57 G HN -0.041 nan 8.290 nan 0.000 0.603 58 P HA 0.525 nan 4.420 nan 0.000 0.271 58 P C -0.298 176.995 177.300 -0.011 0.000 1.216 58 P CA 0.045 63.185 63.100 0.068 0.000 0.776 58 P CB 0.877 32.622 31.700 0.074 0.000 0.881 59 I N 2.150 122.694 120.570 -0.043 0.000 2.499 59 I HA 0.351 4.520 4.170 -0.000 0.000 0.288 59 I C 0.347 176.385 176.117 -0.133 0.000 1.048 59 I CA -0.820 60.424 61.300 -0.093 0.000 1.062 59 I CB 2.474 40.453 38.000 -0.033 0.000 1.238 59 I HN 0.228 nan 8.210 nan 0.000 0.426 60 K N 6.247 126.527 120.400 -0.199 0.000 2.244 60 K HA 0.556 4.876 4.320 -0.000 0.000 0.260 60 K C -1.724 174.815 176.600 -0.103 0.000 0.951 60 K CA -0.427 55.797 56.287 -0.105 0.000 0.826 60 K CB 1.213 33.668 32.500 -0.075 0.000 1.108 60 K HN 0.311 nan 8.250 nan 0.000 0.433 61 F N 2.659 122.734 119.950 0.208 0.000 2.426 61 F HA 0.306 4.833 4.527 0.000 0.000 0.348 61 F C -0.088 175.849 175.800 0.228 0.000 1.124 61 F CA -0.688 57.481 58.000 0.282 0.000 1.008 61 F CB 1.492 40.698 39.000 0.343 0.000 1.139 61 F HN 0.510 nan 8.300 nan 0.000 0.452 62 N N 2.565 121.531 118.700 0.442 0.000 2.558 62 N HA 0.324 5.064 4.740 -0.000 0.000 0.233 62 N C -1.154 174.641 175.510 0.476 0.000 1.038 62 N CA -0.340 52.933 53.050 0.372 0.000 0.934 62 N CB 1.048 39.769 38.487 0.390 0.000 1.175 62 N HN 0.206 nan 8.380 nan 0.000 0.512 63 V N 2.655 122.798 119.914 0.382 0.000 2.427 63 V HA 0.099 4.218 4.120 -0.000 0.000 0.268 63 V C -0.339 175.991 176.094 0.393 0.000 1.046 63 V CA -0.454 62.083 62.300 0.396 0.000 0.970 63 V CB -0.302 31.711 31.823 0.316 0.000 1.001 63 V HN 0.610 nan 8.190 nan 0.000 0.476 64 W N 3.261 124.639 121.300 0.129 0.000 2.342 64 W HA 0.356 5.015 4.660 -0.002 0.000 0.310 64 W C 0.365 176.951 176.519 0.111 0.000 1.128 64 W CA -1.064 56.347 57.345 0.110 0.000 1.322 64 W CB 0.498 30.038 29.460 0.134 0.000 1.251 64 W HN 0.513 nan 8.180 nan 0.000 0.439 65 D N 2.433 122.993 120.400 0.266 0.000 2.494 65 D HA 0.004 4.644 4.640 -0.000 0.000 0.217 65 D C 1.630 178.026 176.300 0.160 0.000 1.153 65 D CA 0.130 54.242 54.000 0.186 0.000 0.954 65 D CB 0.441 41.345 40.800 0.173 0.000 1.034 65 D HN 0.418 nan 8.370 nan 0.000 0.518 66 T N 1.285 115.934 114.554 0.159 0.000 2.822 66 T HA -0.204 4.145 4.350 -0.000 0.000 0.270 66 T C 1.491 176.209 174.700 0.029 0.000 1.064 66 T CA 0.807 62.965 62.100 0.098 0.000 1.131 66 T CB -0.528 68.361 68.868 0.035 0.000 0.858 66 T HN 0.746 nan 8.240 nan 0.000 0.483 67 A N 0.691 123.538 122.820 0.044 0.000 2.704 67 A HA 0.095 4.415 4.320 -0.000 0.000 0.299 67 A C 1.893 179.529 177.584 0.085 0.000 1.507 67 A CA 1.301 53.376 52.037 0.064 0.000 0.776 67 A CB -2.214 16.835 19.000 0.082 0.000 1.027 67 A HN 2.260 nan 8.150 nan 0.000 0.475 68 G N -2.446 106.386 108.800 0.053 0.000 2.184 68 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 68 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 68 G C 0.794 175.657 174.900 -0.062 0.000 0.975 68 G CA 1.037 46.174 45.100 0.062 0.000 0.642 68 G HN 0.955 nan 8.290 nan 0.000 0.536 69 Q N 0.398 120.121 119.800 -0.128 0.000 2.291 69 Q HA -0.080 4.259 4.340 -0.000 0.000 0.206 69 Q C 2.497 178.109 176.000 -0.646 0.000 0.976 69 Q CA 1.663 57.295 55.803 -0.284 0.000 0.875 69 Q CB -0.197 28.358 28.738 -0.305 0.000 0.927 69 Q HN 0.921 nan 8.270 nan 0.000 0.450 70 E N 0.819 120.619 120.200 -0.667 0.000 2.268 70 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 70 E C 1.108 177.549 176.600 -0.265 0.000 0.995 70 E CA 1.006 57.094 56.400 -0.519 0.000 0.836 70 E CB -0.004 29.579 29.700 -0.194 0.000 0.763 70 E HN 0.296 nan 8.360 nan 0.000 0.491 71 K N -0.632 119.540 120.400 -0.379 0.000 2.168 71 K HA 0.163 4.483 4.320 -0.000 0.000 0.201 71 K C 1.729 178.002 176.600 -0.545 0.000 1.049 71 K CA 0.881 56.818 56.287 -0.584 0.000 0.974 71 K CB 0.094 31.937 32.500 -1.094 0.000 0.792 71 K HN 0.118 nan 8.250 nan 0.000 0.463 72 F N 0.520 120.468 119.950 -0.003 0.000 2.717 72 F HA 0.233 4.755 4.527 -0.008 0.000 0.297 72 F C 1.483 177.308 175.800 0.042 0.000 1.113 72 F CA -0.732 57.279 58.000 0.018 0.000 1.319 72 F CB 0.228 39.239 39.000 0.019 0.000 1.097 72 F HN -0.047 nan 8.300 nan 0.000 0.595 73 G N -0.096 108.811 108.800 0.177 0.000 2.535 73 G HA2 0.407 4.367 3.960 -0.000 0.000 0.282 73 G HA3 0.407 4.367 3.960 -0.000 0.000 0.282 73 G C 0.796 175.842 174.900 0.243 0.000 1.350 73 G CA 0.012 45.255 45.100 0.238 0.000 1.039 73 G HN 0.202 nan 8.290 nan 0.000 0.509 74 G N -1.375 107.570 108.800 0.243 0.000 3.596 74 G HA2 0.255 4.215 3.960 -0.000 0.000 0.274 74 G HA3 0.255 4.215 3.960 -0.000 0.000 0.274 74 G C 1.111 176.052 174.900 0.069 0.000 1.007 74 G CA -0.273 44.914 45.100 0.144 0.000 0.825 74 G HN 0.365 nan 8.290 nan 0.000 0.508 75 L N -0.253 120.970 121.223 -0.000 0.000 2.552 75 L HA 0.108 4.448 4.340 -0.000 0.000 0.227 75 L C 1.765 178.479 176.870 -0.260 0.000 1.146 75 L CA -0.220 54.427 54.840 -0.321 0.000 0.858 75 L CB -0.238 41.265 42.059 -0.928 0.000 0.969 75 L HN 0.104 nan 8.230 nan 0.000 0.451 76 R N 0.001 120.478 120.500 -0.039 0.000 3.923 76 R HA -0.283 4.056 4.340 -0.000 0.000 0.400 76 R C 0.991 177.252 176.300 -0.066 0.000 0.241 76 R CA 1.850 57.946 56.100 -0.007 0.000 1.284 76 R CB -1.646 28.642 30.300 -0.020 0.000 1.006 76 R HN 0.141 nan 8.270 nan 0.000 0.559 77 D N 0.988 121.350 120.400 -0.065 0.000 2.350 77 D HA 0.028 4.668 4.640 -0.000 0.000 0.216 77 D C 1.738 177.969 176.300 -0.115 0.000 0.968 77 D CA 1.372 55.339 54.000 -0.056 0.000 0.894 77 D CB -0.613 40.190 40.800 0.005 0.000 0.909 77 D HN 0.653 nan 8.370 nan 0.000 0.520 78 G N 0.011 108.682 108.800 -0.216 0.000 2.450 78 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.220 78 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.220 78 G C 1.273 176.015 174.900 -0.264 0.000 1.130 78 G CA 0.497 45.447 45.100 -0.251 0.000 0.760 78 G HN 0.344 nan 8.290 nan 0.000 0.557 79 Y N -0.998 119.238 120.300 -0.107 0.000 2.242 79 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 79 Y C 2.367 178.223 175.900 -0.074 0.000 1.137 79 Y CA 1.179 59.228 58.100 -0.086 0.000 1.181 79 Y CB -0.200 38.122 38.460 -0.231 0.000 0.989 79 Y HN 0.319 nan 8.280 nan 0.000 0.527 80 Y N -0.959 119.365 120.300 0.040 0.000 2.509 80 Y HA 0.142 4.691 4.550 -0.002 0.000 0.270 80 Y C 1.141 176.970 175.900 -0.119 0.000 1.103 80 Y CA -0.748 57.322 58.100 -0.051 0.000 1.278 80 Y CB 0.513 38.988 38.460 0.025 0.000 1.087 80 Y HN -0.075 nan 8.280 nan 0.000 0.542 81 I N 2.386 122.978 120.570 0.036 0.000 2.826 81 I HA -0.282 3.888 4.170 -0.000 0.000 0.295 81 I C 0.438 176.512 176.117 -0.071 0.000 1.213 81 I CA 1.174 62.468 61.300 -0.011 0.000 1.436 81 I CB 0.391 38.378 38.000 -0.021 0.000 1.348 81 I HN 0.549 nan 8.210 nan 0.000 0.570 82 Q N 2.572 122.353 119.800 -0.032 0.000 2.374 82 Q HA -0.225 4.115 4.340 -0.000 0.000 0.218 82 Q C 0.099 176.072 176.000 -0.046 0.000 0.691 82 Q CA 0.690 56.476 55.803 -0.029 0.000 1.340 82 Q CB -1.636 27.088 28.738 -0.023 0.000 1.498 82 Q HN 0.818 nan 8.270 nan 0.000 0.739 83 A N 0.633 123.408 122.820 -0.073 0.000 2.440 83 A HA 0.235 4.554 4.320 -0.000 0.000 0.251 83 A C 0.845 178.430 177.584 0.001 0.000 1.089 83 A CA 0.210 52.203 52.037 -0.073 0.000 0.779 83 A CB 0.451 19.393 19.000 -0.096 0.000 1.022 83 A HN 0.352 nan 8.150 nan 0.000 0.492 84 Q N -0.031 119.802 119.800 0.055 0.000 2.352 84 Q HA 0.212 4.552 4.340 -0.000 0.000 0.212 84 Q C 0.076 176.084 176.000 0.013 0.000 0.888 84 Q CA 0.662 56.507 55.803 0.070 0.000 0.934 84 Q CB 0.346 29.202 28.738 0.198 0.000 1.093 84 Q HN 0.974 nan 8.270 nan 0.000 0.523 85 C N -3.412 115.902 119.300 0.023 0.000 3.275 85 C HA 0.939 5.399 4.460 -0.000 0.000 0.340 85 C C -1.387 173.589 174.990 -0.023 0.000 1.366 85 C CA -1.065 57.953 59.018 -0.001 0.000 1.227 85 C CB 1.043 28.791 27.740 0.013 0.000 1.512 85 C HN 0.149 nan 8.230 nan 0.000 0.461 86 A N 0.455 123.239 122.820 -0.060 0.000 2.606 86 A HA 0.903 5.223 4.320 -0.000 0.000 0.293 86 A C -1.638 175.846 177.584 -0.166 0.000 1.082 86 A CA -0.531 51.436 52.037 -0.116 0.000 0.685 86 A CB 1.114 20.015 19.000 -0.165 0.000 1.284 86 A HN 1.166 nan 8.150 nan 0.000 0.408 87 I N 1.584 122.026 120.570 -0.214 0.000 2.447 87 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 87 I C -1.022 174.910 176.117 -0.308 0.000 1.023 87 I CA -0.267 60.862 61.300 -0.284 0.000 1.083 87 I CB 1.723 39.511 38.000 -0.354 0.000 1.245 87 I HN 0.495 nan 8.210 nan 0.000 0.434 88 I N 6.698 127.091 120.570 -0.295 0.000 2.321 88 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 88 I C -0.215 175.759 176.117 -0.239 0.000 0.998 88 I CA -0.248 60.865 61.300 -0.312 0.000 1.227 88 I CB 1.543 39.427 38.000 -0.194 0.000 1.368 88 I HN 0.520 nan 8.210 nan 0.000 0.466 89 M N 8.216 127.644 119.600 -0.288 0.000 2.456 89 M HA 0.621 5.100 4.480 -0.000 0.000 0.324 89 M C -1.425 174.875 176.300 0.001 0.000 1.124 89 M CA -0.527 54.643 55.300 -0.217 0.000 0.959 89 M CB 1.857 34.240 32.600 -0.362 0.000 1.692 89 M HN 0.542 nan 8.290 nan 0.000 0.444 90 F N 0.558 120.419 119.950 -0.148 0.000 2.685 90 F HA 0.628 5.156 4.527 0.002 0.000 0.315 90 F C -1.578 174.183 175.800 -0.063 0.000 1.126 90 F CA -1.161 56.808 58.000 -0.052 0.000 0.950 90 F CB 0.967 39.984 39.000 0.028 0.000 1.360 90 F HN 0.424 nan 8.300 nan 0.000 0.469 91 D N 1.570 121.983 120.400 0.022 0.000 2.359 91 D HA 0.170 4.810 4.640 -0.000 0.000 0.230 91 D C 0.524 176.802 176.300 -0.038 0.000 1.118 91 D CA -0.160 53.792 54.000 -0.079 0.000 0.844 91 D CB 1.834 42.661 40.800 0.045 0.000 1.059 91 D HN 0.580 nan 8.370 nan 0.000 0.493 92 V N 3.737 123.509 119.914 -0.236 0.000 2.913 92 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 92 V C 1.814 177.966 176.094 0.097 0.000 1.098 92 V CA 2.555 64.829 62.300 -0.043 0.000 1.121 92 V CB -0.446 31.336 31.823 -0.069 0.000 0.714 92 V HN 0.802 nan 8.190 nan 0.000 0.487 93 T N -3.814 110.777 114.554 0.061 0.000 3.086 93 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 93 T C 0.856 175.610 174.700 0.091 0.000 1.074 93 T CA 0.661 62.806 62.100 0.075 0.000 0.988 93 T CB 0.238 69.136 68.868 0.049 0.000 0.988 93 T HN 0.341 nan 8.240 nan 0.000 0.530 94 S N 0.385 116.156 115.700 0.118 0.000 2.440 94 S HA 0.360 4.829 4.470 -0.000 0.000 0.142 94 S C 0.736 175.446 174.600 0.183 0.000 1.578 94 S CA -0.807 57.469 58.200 0.126 0.000 1.260 94 S CB 0.032 63.295 63.200 0.104 0.000 1.407 94 S HN 0.362 nan 8.310 nan 0.000 0.392 95 R N 0.751 121.376 120.500 0.208 0.000 2.355 95 R HA -0.024 4.315 4.340 -0.000 0.000 0.219 95 R C 1.881 178.317 176.300 0.227 0.000 1.107 95 R CA 0.968 57.228 56.100 0.268 0.000 1.021 95 R CB -0.228 30.238 30.300 0.276 0.000 0.852 95 R HN 0.479 nan 8.270 nan 0.000 0.475 96 V N 1.374 121.390 119.914 0.170 0.000 2.913 96 V HA -0.185 3.934 4.120 -0.000 0.000 0.260 96 V C 1.968 178.147 176.094 0.142 0.000 1.098 96 V CA 2.276 64.656 62.300 0.133 0.000 1.121 96 V CB -0.341 31.540 31.823 0.097 0.000 0.714 96 V HN 0.513 nan 8.190 nan 0.000 0.487 97 T N -3.075 111.599 114.554 0.199 0.000 3.113 97 T HA -0.178 4.171 4.350 -0.000 0.000 0.263 97 T C 1.594 176.430 174.700 0.227 0.000 1.143 97 T CA 1.301 63.541 62.100 0.234 0.000 1.090 97 T CB -0.522 68.518 68.868 0.286 0.000 0.922 97 T HN 0.638 nan 8.240 nan 0.000 0.521 98 Y N 1.505 121.790 120.300 -0.026 0.000 2.523 98 Y HA 0.317 4.866 4.550 -0.002 0.000 0.279 98 Y C 2.160 177.977 175.900 -0.139 0.000 1.139 98 Y CA -0.210 57.725 58.100 -0.276 0.000 1.296 98 Y CB -0.096 38.093 38.460 -0.452 0.000 1.045 98 Y HN 0.097 nan 8.280 nan 0.000 0.538 99 K N 0.415 120.762 120.400 -0.089 0.000 2.052 99 K HA -0.274 4.045 4.320 -0.000 0.000 0.215 99 K C 1.292 177.675 176.600 -0.361 0.000 1.053 99 K CA 2.065 58.252 56.287 -0.168 0.000 0.934 99 K CB -0.286 32.156 32.500 -0.097 0.000 0.717 99 K HN 0.326 nan 8.250 nan 0.000 0.450 100 N N 0.523 118.909 118.700 -0.523 0.000 2.398 100 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 100 N C 1.443 176.472 175.510 -0.801 0.000 1.122 100 N CA 0.213 52.743 53.050 -0.867 0.000 0.866 100 N CB 0.370 37.934 38.487 -1.538 0.000 0.970 100 N HN 0.029 nan 8.380 nan 0.000 0.462 101 V N 2.075 121.693 119.914 -0.493 0.000 2.324 101 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 101 V C -0.600 175.413 176.094 -0.135 0.000 1.060 101 V CA 1.885 64.063 62.300 -0.203 0.000 1.042 101 V CB -1.270 30.158 31.823 -0.658 0.000 0.650 101 V HN 0.208 nan 8.190 nan 0.000 0.450 102 P HA -0.075 nan 4.420 nan 0.000 0.217 102 P C 1.388 178.644 177.300 -0.074 0.000 1.150 102 P CA 1.219 64.262 63.100 -0.096 0.000 0.832 102 P CB -0.097 31.526 31.700 -0.128 0.000 0.787 103 N N -1.538 117.051 118.700 -0.184 0.000 2.142 103 N HA -0.140 4.599 4.740 -0.000 0.000 0.186 103 N C 1.675 177.161 175.510 -0.040 0.000 1.023 103 N CA 1.067 54.014 53.050 -0.173 0.000 0.852 103 N CB -0.688 37.603 38.487 -0.326 0.000 0.998 103 N HN 0.217 nan 8.380 nan 0.000 0.424 104 W N 1.570 122.852 121.300 -0.030 0.000 2.358 104 W HA -0.082 4.585 4.660 0.011 0.000 0.303 104 W C 2.314 178.820 176.519 -0.021 0.000 1.208 104 W CA 0.618 57.949 57.345 -0.023 0.000 1.274 104 W CB -1.381 28.040 29.460 -0.067 0.000 1.138 104 W HN 0.408 nan 8.180 nan 0.000 0.515 105 H N -0.123 119.011 119.070 0.107 0.000 2.321 105 H HA -0.131 4.424 4.556 -0.002 0.000 0.300 105 H C 2.507 177.833 175.328 -0.004 0.000 1.087 105 H CA 1.295 57.353 56.048 0.016 0.000 1.319 105 H CB 0.283 30.044 29.762 -0.002 0.000 1.379 105 H HN -0.229 nan 8.280 nan 0.000 0.501 106 R N 0.688 121.204 120.500 0.027 0.000 2.073 106 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 106 R C 1.815 178.127 176.300 0.019 0.000 1.134 106 R CA 1.232 57.302 56.100 -0.050 0.000 0.952 106 R CB -0.626 29.644 30.300 -0.051 0.000 0.850 106 R HN 0.555 nan 8.270 nan 0.000 0.433 107 D N 0.710 121.161 120.400 0.086 0.000 2.117 107 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 107 D C 2.134 178.496 176.300 0.103 0.000 0.987 107 D CA 0.821 54.920 54.000 0.165 0.000 0.829 107 D CB -0.152 40.871 40.800 0.371 0.000 0.961 107 D HN 0.156 nan 8.370 nan 0.000 0.460 108 L N 0.384 121.576 121.223 -0.051 0.000 2.046 108 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 108 L C 2.541 179.395 176.870 -0.025 0.000 1.077 108 L CA 0.591 55.329 54.840 -0.170 0.000 0.747 108 L CB -0.223 41.711 42.059 -0.209 0.000 0.896 108 L HN -0.067 nan 8.230 nan 0.000 0.432 109 V N -0.318 119.608 119.914 0.019 0.000 2.453 109 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 109 V C 2.617 178.719 176.094 0.014 0.000 1.048 109 V CA 1.625 63.933 62.300 0.014 0.000 1.049 109 V CB -0.579 31.231 31.823 -0.023 0.000 0.672 109 V HN 0.446 nan 8.190 nan 0.000 0.457 110 R N -0.046 120.469 120.500 0.024 0.000 2.075 110 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 110 R C 2.051 178.381 176.300 0.051 0.000 1.126 110 R CA 1.692 57.813 56.100 0.034 0.000 0.963 110 R CB -0.142 30.184 30.300 0.044 0.000 0.858 110 R HN 0.392 nan 8.270 nan 0.000 0.435 111 V N -0.574 119.389 119.914 0.081 0.000 2.725 111 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 111 V C 1.753 177.883 176.094 0.060 0.000 1.058 111 V CA 1.201 63.558 62.300 0.095 0.000 1.080 111 V CB 0.440 32.377 31.823 0.191 0.000 0.713 111 V HN 0.534 nan 8.190 nan 0.000 0.465 112 C N -1.868 117.455 119.300 0.039 0.000 3.364 112 C HA 0.376 4.835 4.460 -0.000 0.000 0.340 112 C C 1.033 176.033 174.990 0.017 0.000 1.336 112 C CA -0.579 58.452 59.018 0.021 0.000 1.778 112 C CB -0.132 27.608 27.740 0.000 0.000 2.398 112 C HN 0.694 nan 8.230 nan 0.000 0.667 113 E N 0.095 120.306 120.200 0.018 0.000 2.886 113 E HA -0.245 4.105 4.350 -0.000 0.000 0.255 113 E C -0.225 176.388 176.600 0.022 0.000 1.343 113 E CA 0.531 56.941 56.400 0.017 0.000 1.671 113 E CB -1.401 28.308 29.700 0.015 0.000 2.005 113 E HN 0.373 nan 8.360 nan 0.000 0.564 114 N N 1.932 120.645 118.700 0.022 0.000 3.243 114 N HA 0.114 4.853 4.740 -0.000 0.000 0.310 114 N C -0.470 175.056 175.510 0.026 0.000 1.313 114 N CA 0.233 53.302 53.050 0.031 0.000 1.204 114 N CB -1.021 37.481 38.487 0.025 0.000 1.483 114 N HN 0.279 nan 8.380 nan 0.000 0.553 115 I N -1.225 119.359 120.570 0.024 0.000 2.612 115 I HA 0.516 4.686 4.170 -0.000 0.000 0.295 115 I C -2.136 174.001 176.117 0.033 0.000 1.011 115 I CA -1.996 59.310 61.300 0.010 0.000 1.326 115 I CB 0.877 38.874 38.000 -0.004 0.000 1.427 115 I HN -0.002 nan 8.210 nan 0.000 0.537 116 P HA 0.346 nan 4.420 nan 0.000 0.276 116 P C -0.900 176.494 177.300 0.157 0.000 1.235 116 P CA 0.215 63.385 63.100 0.116 0.000 0.772 116 P CB 1.091 32.769 31.700 -0.036 0.000 0.871 117 I N 2.528 123.220 120.570 0.203 0.000 2.533 117 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 117 I C -0.331 175.726 176.117 -0.100 0.000 1.056 117 I CA -1.204 60.102 61.300 0.010 0.000 1.057 117 I CB 2.600 40.530 38.000 -0.116 0.000 1.240 117 I HN 0.011 nan 8.210 nan 0.000 0.423 118 V N 5.993 125.805 119.914 -0.170 0.000 2.555 118 V HA 0.413 4.532 4.120 -0.000 0.000 0.302 118 V C -0.489 175.449 176.094 -0.261 0.000 1.038 118 V CA -0.721 61.400 62.300 -0.299 0.000 0.887 118 V CB 2.180 33.855 31.823 -0.247 0.000 0.991 118 V HN 0.437 nan 8.190 nan 0.000 0.434 119 L N 5.376 126.463 121.223 -0.227 0.000 2.272 119 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 119 L C -0.506 176.269 176.870 -0.159 0.000 1.032 119 L CA 0.330 55.123 54.840 -0.080 0.000 0.810 119 L CB 0.881 43.007 42.059 0.112 0.000 1.205 119 L HN 0.764 nan 8.230 nan 0.000 0.422 120 C N 4.105 123.273 119.300 -0.221 0.000 2.298 120 C HA 0.716 5.176 4.460 -0.000 0.000 0.323 120 C C 0.789 175.459 174.990 -0.532 0.000 1.284 120 C CA -0.821 57.927 59.018 -0.450 0.000 1.577 120 C CB 0.514 27.913 27.740 -0.568 0.000 2.249 120 C HN 0.991 nan 8.230 nan 0.000 0.497 121 G N 3.466 111.861 108.800 -0.675 0.000 2.475 121 G HA2 0.244 4.204 3.960 -0.000 0.000 0.322 121 G HA3 0.244 4.204 3.960 -0.000 0.000 0.322 121 G C -0.311 174.262 174.900 -0.545 0.000 1.044 121 G CA -0.015 44.554 45.100 -0.885 0.000 1.047 121 G HN 0.719 nan 8.290 nan 0.000 0.436 122 N N 1.781 120.158 118.700 -0.539 0.000 2.455 122 N HA 0.125 4.865 4.740 -0.000 0.000 0.280 122 N C -0.201 175.215 175.510 -0.157 0.000 1.055 122 N CA -0.314 52.577 53.050 -0.264 0.000 0.961 122 N CB 1.388 39.734 38.487 -0.235 0.000 1.121 122 N HN 0.324 nan 8.380 nan 0.000 0.476 123 K N 4.524 124.904 120.400 -0.035 0.000 2.180 123 K HA 0.153 4.473 4.320 -0.000 0.000 0.250 123 K C 0.485 177.099 176.600 0.022 0.000 1.135 123 K CA -0.244 56.044 56.287 0.002 0.000 1.037 123 K CB 0.036 32.557 32.500 0.036 0.000 1.624 123 K HN 0.355 nan 8.250 nan 0.000 0.382 124 V N 1.121 121.041 119.914 0.010 0.000 2.307 124 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 124 V C 1.105 177.218 176.094 0.032 0.000 1.045 124 V CA 1.423 63.741 62.300 0.029 0.000 1.024 124 V CB -0.315 31.523 31.823 0.026 0.000 0.651 124 V HN 0.652 nan 8.190 nan 0.000 0.449 125 D N 1.525 121.942 120.400 0.029 0.000 2.545 125 D HA 0.027 4.667 4.640 -0.000 0.000 0.227 125 D C 0.871 177.185 176.300 0.023 0.000 1.150 125 D CA -0.297 53.720 54.000 0.028 0.000 1.046 125 D CB -0.376 40.443 40.800 0.032 0.000 1.098 125 D HN 0.602 nan 8.370 nan 0.000 0.502 126 I N -0.196 120.387 120.570 0.021 0.000 3.205 126 I HA 0.140 4.309 4.170 -0.000 0.000 0.283 126 I C -0.295 175.826 176.117 0.007 0.000 1.157 126 I CA 0.124 61.431 61.300 0.013 0.000 1.675 126 I CB -0.378 37.628 38.000 0.011 0.000 1.241 126 I HN -0.032 nan 8.210 nan 0.000 0.669 127 K N 2.456 122.862 120.400 0.010 0.000 3.088 127 K HA 0.331 4.651 4.320 -0.000 0.000 0.193 127 K C -1.452 175.154 176.600 0.010 0.000 1.176 127 K CA -0.387 55.904 56.287 0.008 0.000 0.907 127 K CB 0.591 33.097 32.500 0.009 0.000 1.139 127 K HN 0.275 nan 8.250 nan 0.000 0.597 128 D N 1.205 121.610 120.400 0.008 0.000 2.590 128 D HA -0.018 4.622 4.640 -0.000 0.000 0.121 128 D C -0.648 175.657 176.300 0.008 0.000 0.991 128 D CA -0.360 53.647 54.000 0.010 0.000 1.462 128 D CB 0.718 41.529 40.800 0.018 0.000 2.533 128 D HN 0.227 nan 8.370 nan 0.000 0.758 129 R N 2.051 122.552 120.500 0.002 0.000 4.609 129 R HA 0.164 4.504 4.340 -0.000 0.000 0.235 129 R C 0.347 176.649 176.300 0.003 0.000 1.836 129 R CA -0.308 55.791 56.100 -0.002 0.000 1.564 129 R CB 0.119 30.412 30.300 -0.011 0.000 1.382 129 R HN -0.075 nan 8.270 nan 0.000 0.776 130 K N 0.583 120.991 120.400 0.013 0.000 3.350 130 K HA 0.171 4.491 4.320 -0.000 0.000 0.181 130 K C 0.189 176.808 176.600 0.032 0.000 1.064 130 K CA -0.077 56.220 56.287 0.016 0.000 0.839 130 K CB 0.565 33.074 32.500 0.014 0.000 0.819 130 K HN -0.036 nan 8.250 nan 0.000 0.523 131 V N 0.335 120.272 119.914 0.038 0.000 3.643 131 V HA 0.146 4.266 4.120 -0.000 0.000 0.280 131 V C 1.505 177.649 176.094 0.083 0.000 1.351 131 V CA 0.192 62.532 62.300 0.067 0.000 1.073 131 V CB 0.265 32.124 31.823 0.061 0.000 0.863 131 V HN 0.304 nan 8.190 nan 0.000 0.436 132 K N 1.212 121.641 120.400 0.048 0.000 2.504 132 K HA 0.267 4.587 4.320 -0.000 0.000 0.199 132 K C 0.952 177.560 176.600 0.014 0.000 1.028 132 K CA 0.804 57.110 56.287 0.032 0.000 1.164 132 K CB 0.417 32.919 32.500 0.004 0.000 0.877 132 K HN 0.432 nan 8.250 nan 0.000 0.508 133 A N -0.024 122.814 122.820 0.031 0.000 2.027 133 A HA 0.161 4.481 4.320 -0.000 0.000 0.196 133 A C 1.457 179.056 177.584 0.027 0.000 1.573 133 A CA -0.191 51.852 52.037 0.010 0.000 1.097 133 A CB 0.312 19.315 19.000 0.005 0.000 1.196 133 A HN 0.187 nan 8.150 nan 0.000 0.462 134 K N 0.161 120.607 120.400 0.076 0.000 2.365 134 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 134 K C 1.752 178.499 176.600 0.246 0.000 1.042 134 K CA 1.164 57.529 56.287 0.130 0.000 0.987 134 K CB 0.141 32.730 32.500 0.148 0.000 0.779 134 K HN 0.391 nan 8.250 nan 0.000 0.484 135 S N 0.472 116.318 115.700 0.243 0.000 2.497 135 S HA 0.062 4.532 4.470 -0.000 0.000 0.218 135 S C 1.782 176.551 174.600 0.281 0.000 1.023 135 S CA -0.123 58.326 58.200 0.415 0.000 0.913 135 S CB 0.139 63.597 63.200 0.430 0.000 0.800 135 S HN 0.050 nan 8.310 nan 0.000 0.505 136 I N 2.381 122.999 120.570 0.081 0.000 2.248 136 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 136 I C 2.204 178.243 176.117 -0.130 0.000 1.107 136 I CA 1.125 62.409 61.300 -0.028 0.000 1.373 136 I CB -1.596 36.355 38.000 -0.081 0.000 1.055 136 I HN 0.205 nan 8.210 nan 0.000 0.418 137 V N 0.231 119.944 119.914 -0.335 0.000 2.720 137 V HA -0.241 3.879 4.120 -0.000 0.000 0.256 137 V C 2.121 177.734 176.094 -0.802 0.000 1.082 137 V CA 1.588 63.515 62.300 -0.621 0.000 1.101 137 V CB -0.870 30.411 31.823 -0.904 0.000 0.693 137 V HN 0.227 nan 8.190 nan 0.000 0.479 138 F N -1.168 118.588 119.950 -0.323 0.000 2.619 138 F HA 0.137 4.662 4.527 -0.004 0.000 0.293 138 F C 2.255 177.648 175.800 -0.679 0.000 1.119 138 F CA 0.525 58.156 58.000 -0.615 0.000 1.445 138 F CB -0.501 37.930 39.000 -0.948 0.000 1.119 138 F HN 0.177 nan 8.300 nan 0.000 0.573 139 H N -0.181 118.679 119.070 -0.350 0.000 2.457 139 H HA -0.026 4.529 4.556 -0.001 0.000 0.294 139 H C 1.930 177.183 175.328 -0.125 0.000 1.064 139 H CA 0.775 56.734 56.048 -0.149 0.000 1.330 139 H CB 0.016 29.759 29.762 -0.031 0.000 1.395 139 H HN -0.010 nan 8.280 nan 0.000 0.541 140 R N 1.272 121.744 120.500 -0.047 0.000 3.066 140 R HA 0.010 4.350 4.340 -0.000 0.000 0.220 140 R C 0.898 177.148 176.300 -0.083 0.000 1.122 140 R CA 0.625 56.683 56.100 -0.070 0.000 1.083 140 R CB 0.292 30.524 30.300 -0.113 0.000 0.947 140 R HN 0.300 nan 8.270 nan 0.000 0.495 141 K N -1.293 119.063 120.400 -0.074 0.000 6.728 141 K HA -0.295 4.025 4.320 -0.000 0.000 0.280 141 K C -0.219 176.366 176.600 -0.024 0.000 0.997 141 K CA 2.048 58.307 56.287 -0.046 0.000 0.998 141 K CB -1.047 31.428 32.500 -0.040 0.000 0.706 141 K HN 0.666 nan 8.250 nan 0.000 0.789 142 K N -1.785 118.601 120.400 -0.023 0.000 3.399 142 K HA -0.134 4.186 4.320 -0.000 0.000 0.300 142 K C 0.829 177.428 176.600 -0.003 0.000 0.780 142 K CA 1.805 58.081 56.287 -0.018 0.000 1.301 142 K CB -2.021 30.474 32.500 -0.008 0.000 1.154 142 K HN 0.585 nan 8.250 nan 0.000 0.596 143 N N 1.635 120.351 118.700 0.027 0.000 2.094 143 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 143 N C 0.820 176.353 175.510 0.039 0.000 1.023 143 N CA 1.466 54.557 53.050 0.069 0.000 0.857 143 N CB -0.129 38.440 38.487 0.138 0.000 1.013 143 N HN 0.414 nan 8.380 nan 0.000 0.426 144 L N -0.633 120.569 121.223 -0.035 0.000 2.342 144 L HA 0.321 4.660 4.340 -0.000 0.000 0.271 144 L C -0.189 176.545 176.870 -0.227 0.000 1.008 144 L CA -1.218 53.533 54.840 -0.148 0.000 0.818 144 L CB 1.865 43.794 42.059 -0.217 0.000 1.296 144 L HN 0.025 nan 8.230 nan 0.000 0.427 145 Q N 1.797 121.327 119.800 -0.450 0.000 2.289 145 Q HA 0.095 4.435 4.340 -0.000 0.000 0.273 145 Q C -1.531 174.128 176.000 -0.568 0.000 1.029 145 Q CA 0.487 55.860 55.803 -0.717 0.000 0.896 145 Q CB 0.462 28.240 28.738 -1.600 0.000 1.182 145 Q HN 0.360 nan 8.270 nan 0.000 0.385 146 Y N 4.364 124.264 120.300 -0.666 0.000 2.409 146 Y HA 0.552 5.102 4.550 -0.001 0.000 0.339 146 Y C -1.727 173.707 175.900 -0.777 0.000 1.033 146 Y CA -0.856 56.914 58.100 -0.550 0.000 1.094 146 Y CB 1.083 39.313 38.460 -0.383 0.000 1.210 146 Y HN 0.704 nan 8.280 nan 0.000 0.456 147 Y N 3.181 122.743 120.300 -1.230 0.000 2.470 147 Y HA 0.270 4.820 4.550 -0.001 0.000 0.341 147 Y C -0.838 174.407 175.900 -1.092 0.000 1.021 147 Y CA -1.257 56.289 58.100 -0.924 0.000 1.025 147 Y CB 1.625 39.746 38.460 -0.565 0.000 1.266 147 Y HN 0.538 nan 8.280 nan 0.000 0.448 148 D N 4.409 124.573 120.400 -0.394 0.000 2.277 148 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 148 D C -0.372 175.922 176.300 -0.010 0.000 1.134 148 D CA 0.198 54.129 54.000 -0.114 0.000 0.863 148 D CB 1.138 42.102 40.800 0.275 0.000 1.143 148 D HN 0.578 nan 8.370 nan 0.000 0.458 149 I N -1.538 119.031 120.570 -0.001 0.000 3.174 149 I HA 0.758 4.928 4.170 -0.000 0.000 0.313 149 I C -0.885 175.399 176.117 0.279 0.000 1.155 149 I CA -0.801 60.588 61.300 0.147 0.000 0.977 149 I CB 2.542 40.528 38.000 -0.023 0.000 1.248 149 I HN 0.203 nan 8.210 nan 0.000 0.453 150 S N 2.145 118.133 115.700 0.480 0.000 2.570 150 S HA 0.683 5.153 4.470 -0.000 0.000 0.286 150 S C -0.844 173.942 174.600 0.310 0.000 1.143 150 S CA -0.212 58.197 58.200 0.348 0.000 0.921 150 S CB 1.380 64.704 63.200 0.207 0.000 1.108 150 S HN 1.242 nan 8.310 nan 0.000 0.456 151 A N 4.192 127.181 122.820 0.282 0.000 2.438 151 A HA 0.637 4.956 4.320 -0.000 0.000 0.280 151 A C 0.302 177.868 177.584 -0.029 0.000 1.160 151 A CA 0.467 52.559 52.037 0.091 0.000 0.821 151 A CB -0.501 18.620 19.000 0.201 0.000 1.101 151 A HN 1.183 nan 8.150 nan 0.000 0.515 152 K N 2.191 122.498 120.400 -0.154 0.000 1.138 152 K HA 0.021 4.341 4.320 -0.000 0.000 1.051 152 K C -0.120 176.415 176.600 -0.108 0.000 0.564 152 K CA 0.696 56.923 56.287 -0.099 0.000 0.768 152 K CB -1.183 31.294 32.500 -0.039 0.000 3.491 152 K HN 1.868 nan 8.250 nan 0.000 0.113 153 S N 3.526 119.151 115.700 -0.125 0.000 3.228 153 S HA -0.173 4.296 4.470 -0.000 0.000 0.282 153 S C 0.224 174.750 174.600 -0.123 0.000 1.286 153 S CA 1.628 59.779 58.200 -0.081 0.000 1.066 153 S CB -1.268 61.923 63.200 -0.015 0.000 1.277 153 S HN 0.934 nan 8.310 nan 0.000 0.661 154 N N -0.437 118.042 118.700 -0.368 0.000 2.693 154 N HA -0.236 4.503 4.740 -0.000 0.000 0.250 154 N C -0.216 175.192 175.510 -0.170 0.000 1.033 154 N CA 1.335 53.941 53.050 -0.741 0.000 0.747 154 N CB -1.651 36.506 38.487 -0.550 0.000 0.964 154 N HN 0.838 nan 8.380 nan 0.000 0.540 155 Y N 1.982 122.224 120.300 -0.096 0.000 2.865 155 Y HA -0.156 4.393 4.550 -0.001 0.000 0.338 155 Y C 1.112 177.156 175.900 0.239 0.000 1.269 155 Y CA 0.443 58.590 58.100 0.077 0.000 1.585 155 Y CB -0.057 38.442 38.460 0.065 0.000 1.224 155 Y HN 0.214 nan 8.280 nan 0.000 0.554 156 N N 3.444 121.966 118.700 -0.296 0.000 2.690 156 N HA -0.323 4.416 4.740 -0.000 0.000 0.249 156 N C 0.696 176.268 175.510 0.102 0.000 1.125 156 N CA 1.471 54.367 53.050 -0.257 0.000 0.794 156 N CB -1.598 36.570 38.487 -0.532 0.000 1.152 156 N HN 0.668 nan 8.380 nan 0.000 0.571 157 F N 1.114 121.114 119.950 0.084 0.000 2.236 157 F HA -0.181 4.346 4.527 -0.000 0.000 0.302 157 F C 2.232 178.330 175.800 0.496 0.000 1.073 157 F CA 1.891 60.107 58.000 0.360 0.000 1.336 157 F CB -0.126 39.040 39.000 0.276 0.000 1.040 157 F HN 0.321 nan 8.300 nan 0.000 0.507 158 E N -1.107 119.392 120.200 0.498 0.000 2.340 158 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 158 E C 1.801 178.496 176.600 0.159 0.000 0.996 158 E CA 0.347 57.053 56.400 0.511 0.000 0.869 158 E CB -0.475 29.544 29.700 0.531 0.000 0.835 158 E HN -0.015 nan 8.360 nan 0.000 0.493 159 K N 0.894 121.214 120.400 -0.133 0.000 2.034 159 K HA -0.113 4.207 4.320 -0.000 0.000 0.214 159 K C -0.574 175.627 176.600 -0.664 0.000 1.051 159 K CA 1.972 57.928 56.287 -0.552 0.000 0.931 159 K CB -1.636 30.258 32.500 -1.009 0.000 0.715 159 K HN 0.239 nan 8.250 nan 0.000 0.446 160 P HA -0.126 nan 4.420 nan 0.000 0.215 160 P C 1.396 178.458 177.300 -0.397 0.000 1.153 160 P CA 1.334 64.132 63.100 -0.503 0.000 0.853 160 P CB -0.129 31.214 31.700 -0.596 0.000 0.788 161 F N -1.437 118.348 119.950 -0.275 0.000 2.146 161 F HA -0.121 4.406 4.527 0.000 0.000 0.298 161 F C 2.223 177.925 175.800 -0.163 0.000 1.096 161 F CA 0.588 58.346 58.000 -0.404 0.000 1.275 161 F CB -1.144 37.447 39.000 -0.683 0.000 1.008 161 F HN -0.147 nan 8.300 nan 0.000 0.480 162 L N -0.623 120.517 121.223 -0.139 0.000 2.046 162 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 162 L C 2.097 178.857 176.870 -0.184 0.000 1.077 162 L CA 1.735 56.252 54.840 -0.539 0.000 0.747 162 L CB -1.059 40.574 42.059 -0.710 0.000 0.896 162 L HN 0.326 nan 8.230 nan 0.000 0.432 163 W N -0.088 121.077 121.300 -0.224 0.000 2.355 163 W HA -0.207 4.453 4.660 0.000 0.000 0.309 163 W C 2.279 178.753 176.519 -0.074 0.000 1.206 163 W CA 2.155 59.444 57.345 -0.094 0.000 1.284 163 W CB -0.243 29.237 29.460 0.032 0.000 1.145 163 W HN 0.126 nan 8.180 nan 0.000 0.502 164 L N 0.302 121.580 121.223 0.092 0.000 2.017 164 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 164 L C 2.732 179.547 176.870 -0.091 0.000 1.073 164 L CA 1.456 56.266 54.840 -0.049 0.000 0.745 164 L CB -1.501 40.565 42.059 0.012 0.000 0.894 164 L HN 0.091 nan 8.230 nan 0.000 0.432 165 A N 0.208 123.096 122.820 0.114 0.000 1.908 165 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 165 A C 2.384 179.935 177.584 -0.055 0.000 1.181 165 A CA 1.734 53.857 52.037 0.143 0.000 0.627 165 A CB -0.524 18.687 19.000 0.353 0.000 0.818 165 A HN 0.335 nan 8.150 nan 0.000 0.445 166 R N -0.605 119.804 120.500 -0.152 0.000 2.081 166 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 166 R C 2.095 178.236 176.300 -0.265 0.000 1.131 166 R CA 1.381 57.365 56.100 -0.194 0.000 0.960 166 R CB -0.199 29.961 30.300 -0.234 0.000 0.856 166 R HN 0.318 nan 8.270 nan 0.000 0.436 167 K N 0.779 120.919 120.400 -0.434 0.000 2.057 167 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 167 K C 2.144 178.570 176.600 -0.290 0.000 1.050 167 K CA 1.084 57.105 56.287 -0.444 0.000 0.935 167 K CB -0.238 31.834 32.500 -0.715 0.000 0.715 167 K HN 0.227 nan 8.250 nan 0.000 0.439 168 L N 0.611 121.652 121.223 -0.303 0.000 2.056 168 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 168 L C 2.088 178.886 176.870 -0.119 0.000 1.078 168 L CA 0.658 55.306 54.840 -0.319 0.000 0.749 168 L CB -0.272 41.326 42.059 -0.768 0.000 0.901 168 L HN 0.051 nan 8.230 nan 0.000 0.433 169 I N -0.306 120.227 120.570 -0.061 0.000 2.876 169 I HA 0.058 4.228 4.170 -0.000 0.000 0.264 169 I C 1.658 177.770 176.117 -0.009 0.000 1.204 169 I CA 1.011 62.329 61.300 0.031 0.000 1.485 169 I CB -1.397 36.640 38.000 0.062 0.000 1.103 169 I HN 0.418 nan 8.210 nan 0.000 0.446 170 G N 1.978 110.741 108.800 -0.062 0.000 2.176 170 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 170 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 170 G C -0.004 174.869 174.900 -0.045 0.000 1.024 170 G CA 0.424 45.487 45.100 -0.061 0.000 0.755 170 G HN 0.406 nan 8.290 nan 0.000 0.507 171 D N -0.339 120.032 120.400 -0.048 0.000 2.420 171 D HA 0.480 5.120 4.640 -0.000 0.000 0.255 171 D C -1.246 175.026 176.300 -0.046 0.000 1.185 171 D CA -2.005 51.978 54.000 -0.029 0.000 0.904 171 D CB 1.523 42.322 40.800 -0.002 0.000 1.102 171 D HN 0.055 nan 8.370 nan 0.000 0.534 172 P HA 0.001 nan 4.420 nan 0.000 0.225 172 P C 0.650 177.932 177.300 -0.029 0.000 1.148 172 P CA 0.594 63.665 63.100 -0.048 0.000 0.779 172 P CB 0.374 32.054 31.700 -0.032 0.000 0.780 173 N N -0.858 117.832 118.700 -0.016 0.000 2.280 173 N HA 0.043 4.783 4.740 -0.000 0.000 0.192 173 N C 0.426 175.938 175.510 0.004 0.000 1.109 173 N CA -0.140 52.909 53.050 -0.002 0.000 0.855 173 N CB -0.097 38.394 38.487 0.008 0.000 0.974 173 N HN 0.171 nan 8.380 nan 0.000 0.482 174 L N 1.885 123.104 121.223 -0.005 0.000 2.490 174 L HA 0.078 4.417 4.340 -0.000 0.000 0.274 174 L C -0.007 176.858 176.870 -0.008 0.000 1.201 174 L CA 0.685 55.535 54.840 0.017 0.000 0.869 174 L CB 0.426 42.495 42.059 0.017 0.000 1.123 174 L HN -0.051 nan 8.230 nan 0.000 0.484 175 E N 4.691 124.927 120.200 0.060 0.000 2.356 175 E HA 0.326 4.676 4.350 -0.000 0.000 0.275 175 E C -1.264 175.500 176.600 0.273 0.000 0.904 175 E CA -0.386 56.050 56.400 0.060 0.000 0.757 175 E CB 1.539 31.281 29.700 0.070 0.000 1.232 175 E HN 0.518 nan 8.360 nan 0.000 0.442 176 F N 1.284 121.295 119.950 0.102 0.000 2.384 176 F HA 0.287 4.814 4.527 -0.001 0.000 0.338 176 F C 1.088 176.967 175.800 0.132 0.000 1.103 176 F CA -0.919 57.169 58.000 0.147 0.000 1.157 176 F CB 1.275 40.386 39.000 0.185 0.000 1.167 176 F HN 0.186 nan 8.300 nan 0.000 0.529 177 V N 0.000 120.103 119.914 0.315 0.000 2.409 177 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 177 V CA 0.000 62.419 62.300 0.198 0.000 1.235 177 V CB 0.000 31.909 31.823 0.143 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556