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 1non_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRXXXXXXXX XXXXXXXXXX VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK 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 0.000 176.173 176.300 -0.212 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 Q N 2.589 122.127 119.800 -0.437 0.000 2.247 2 Q HA 0.070 4.410 4.340 0.000 0.000 0.288 2 Q C 0.300 176.070 176.000 -0.384 0.000 1.079 2 Q CA 0.651 55.960 55.803 -0.824 0.000 0.932 2 Q CB 0.826 29.301 28.738 -0.439 0.000 1.133 2 Q HN 0.838 nan 8.270 nan 0.000 0.377 3 K N 2.283 122.479 120.400 -0.340 0.000 2.276 3 K HA 0.231 4.551 4.320 0.000 0.000 0.198 3 K C -0.664 175.869 176.600 -0.111 0.000 1.052 3 K CA 0.892 57.084 56.287 -0.157 0.000 0.984 3 K CB 0.547 32.986 32.500 -0.101 0.000 0.836 3 K HN 0.625 nan 8.250 nan 0.000 0.490 4 A N 0.114 122.864 122.820 -0.117 0.000 2.585 4 A HA 0.361 4.681 4.320 0.000 0.000 0.299 4 A C -1.538 176.019 177.584 -0.044 0.000 1.047 4 A CA -0.821 51.177 52.037 -0.064 0.000 0.723 4 A CB 1.108 20.085 19.000 -0.039 0.000 1.275 4 A HN -0.094 nan 8.150 nan 0.000 0.408 5 V N 2.495 122.393 119.914 -0.027 0.000 2.465 5 V HA 0.416 4.536 4.120 0.000 0.000 0.279 5 V C 1.314 177.407 176.094 -0.001 0.000 1.045 5 V CA 0.442 62.739 62.300 -0.006 0.000 0.938 5 V CB 1.209 33.030 31.823 -0.004 0.000 0.986 5 V HN 1.425 nan 8.190 nan 0.000 0.467 6 V N 1.199 121.117 119.914 0.007 0.000 3.635 6 V HA 0.464 4.584 4.120 0.000 0.000 0.266 6 V C 0.366 176.465 176.094 0.009 0.000 1.316 6 V CA 0.343 62.647 62.300 0.007 0.000 1.060 6 V CB -0.081 31.748 31.823 0.009 0.000 0.820 6 V HN 0.712 nan 8.190 nan 0.000 0.447 7 M N 2.776 122.383 119.600 0.011 0.000 2.234 7 M HA 0.443 4.923 4.480 0.000 0.000 0.267 7 M C -1.777 174.529 176.300 0.010 0.000 1.022 7 M CA -0.485 54.822 55.300 0.011 0.000 0.993 7 M CB 2.488 35.097 32.600 0.014 0.000 1.836 7 M HN 0.384 nan 8.290 nan 0.000 0.479 8 D N 1.189 121.593 120.400 0.007 0.000 2.466 8 D HA 0.143 4.783 4.640 0.000 0.000 0.262 8 D C 0.791 177.094 176.300 0.004 0.000 1.177 8 D CA -0.481 53.523 54.000 0.005 0.000 1.035 8 D CB 0.648 41.449 40.800 0.003 0.000 1.105 8 D HN 0.749 nan 8.370 nan 0.000 0.551 9 E N -0.664 119.537 120.200 0.002 0.000 2.097 9 E HA -0.364 3.986 4.350 0.000 0.000 0.196 9 E C 1.749 178.350 176.600 0.001 0.000 1.000 9 E CA 1.513 57.913 56.400 -0.001 0.000 0.804 9 E CB -0.010 29.688 29.700 -0.004 0.000 0.740 9 E HN 0.598 nan 8.360 nan 0.000 0.454 10 Q N -0.280 119.520 119.800 0.002 0.000 2.119 10 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 10 Q C 2.041 178.044 176.000 0.006 0.000 0.972 10 Q CA 1.266 57.071 55.803 0.003 0.000 0.847 10 Q CB -0.161 28.578 28.738 0.002 0.000 0.903 10 Q HN 0.378 nan 8.270 nan 0.000 0.433 11 A N 0.645 123.469 122.820 0.006 0.000 1.930 11 A HA -0.115 4.205 4.320 0.000 0.000 0.217 11 A C 1.940 179.532 177.584 0.012 0.000 1.175 11 A CA 1.024 53.066 52.037 0.009 0.000 0.627 11 A CB -0.503 18.502 19.000 0.009 0.000 0.815 11 A HN 0.474 nan 8.150 nan 0.000 0.443 12 I N -1.187 119.389 120.570 0.011 0.000 2.315 12 I HA -0.208 3.962 4.170 0.000 0.000 0.248 12 I C 2.707 178.831 176.117 0.012 0.000 1.117 12 I CA 1.398 62.706 61.300 0.013 0.000 1.404 12 I CB -0.293 37.713 38.000 0.010 0.000 1.071 12 I HN 0.369 nan 8.210 nan 0.000 0.419 13 R N 1.238 121.744 120.500 0.010 0.000 2.062 13 R HA -0.117 4.223 4.340 0.000 0.000 0.231 13 R C 2.479 178.789 176.300 0.016 0.000 1.136 13 R CA 1.345 57.450 56.100 0.010 0.000 0.948 13 R CB -0.091 30.213 30.300 0.007 0.000 0.845 13 R HN 0.235 nan 8.270 nan 0.000 0.430 14 R N -0.127 120.383 120.500 0.016 0.000 2.152 14 R HA -0.085 4.255 4.340 0.000 0.000 0.232 14 R C 2.200 178.517 176.300 0.028 0.000 1.117 14 R CA 1.170 57.283 56.100 0.021 0.000 0.981 14 R CB -0.220 30.088 30.300 0.014 0.000 0.870 14 R HN 0.283 nan 8.270 nan 0.000 0.451 15 A N 1.256 124.091 122.820 0.026 0.000 1.872 15 A HA -0.062 4.258 4.320 0.000 0.000 0.214 15 A C 2.169 179.773 177.584 0.033 0.000 1.187 15 A CA 0.839 52.896 52.037 0.032 0.000 0.614 15 A CB -0.398 18.620 19.000 0.030 0.000 0.826 15 A HN 0.142 nan 8.150 nan 0.000 0.442 16 L N -0.621 120.615 121.223 0.022 0.000 2.141 16 L HA -0.138 4.202 4.340 0.000 0.000 0.209 16 L C 2.704 179.578 176.870 0.007 0.000 1.094 16 L CA 1.644 56.489 54.840 0.008 0.000 0.763 16 L CB -0.884 41.176 42.059 0.002 0.000 0.908 16 L HN 0.345 nan 8.230 nan 0.000 0.437 17 T N -0.871 113.703 114.554 0.034 0.000 2.737 17 T HA -0.164 4.186 4.350 0.000 0.000 0.265 17 T C 2.093 176.885 174.700 0.152 0.000 1.038 17 T CA 0.922 63.068 62.100 0.076 0.000 1.144 17 T CB -0.184 68.738 68.868 0.090 0.000 0.866 17 T HN 0.217 nan 8.240 nan 0.000 0.434 18 R N 1.101 121.669 120.500 0.114 0.000 2.105 18 R HA -0.028 4.312 4.340 0.000 0.000 0.239 18 R C 2.318 178.681 176.300 0.106 0.000 1.135 18 R CA 1.341 57.512 56.100 0.118 0.000 0.967 18 R CB -0.755 29.585 30.300 0.066 0.000 0.861 18 R HN 0.429 nan 8.270 nan 0.000 0.442 19 I N 0.995 121.595 120.570 0.049 0.000 2.226 19 I HA -0.253 3.917 4.170 0.000 0.000 0.245 19 I C 2.610 178.633 176.117 -0.156 0.000 1.100 19 I CA 1.332 62.619 61.300 -0.022 0.000 1.374 19 I CB -0.419 37.561 38.000 -0.035 0.000 1.057 19 I HN 0.221 nan 8.210 nan 0.000 0.413 20 A N -0.007 122.736 122.820 -0.130 0.000 1.940 20 A HA -0.257 4.063 4.320 0.000 0.000 0.219 20 A C 2.196 179.642 177.584 -0.231 0.000 1.176 20 A CA 1.645 53.553 52.037 -0.214 0.000 0.631 20 A CB -0.910 17.965 19.000 -0.209 0.000 0.814 20 A HN 0.451 nan 8.150 nan 0.000 0.446 21 H N -0.763 118.262 119.070 -0.075 0.000 2.395 21 H HA -0.030 4.526 4.556 0.000 0.000 0.299 21 H C 1.998 177.312 175.328 -0.024 0.000 1.070 21 H CA 1.517 57.541 56.048 -0.039 0.000 1.356 21 H CB -0.017 29.737 29.762 -0.014 0.000 1.401 21 H HN 0.679 nan 8.280 nan 0.000 0.524 22 E N 0.448 120.705 120.200 0.095 0.000 2.106 22 E HA -0.102 4.248 4.350 0.000 0.000 0.192 22 E C 2.294 178.957 176.600 0.104 0.000 0.984 22 E CA 0.487 56.983 56.400 0.161 0.000 0.806 22 E CB 0.112 30.000 29.700 0.314 0.000 0.750 22 E HN 0.392 nan 8.360 nan 0.000 0.458 23 I N 0.898 121.296 120.570 -0.286 0.000 2.142 23 I HA -0.291 3.879 4.170 0.000 0.000 0.240 23 I C 2.321 178.382 176.117 -0.094 0.000 1.078 23 I CA 1.134 62.193 61.300 -0.403 0.000 1.343 23 I CB -0.233 37.425 38.000 -0.570 0.000 1.046 23 I HN 0.111 nan 8.210 nan 0.000 0.405 24 I N 0.458 120.974 120.570 -0.091 0.000 2.226 24 I HA -0.305 3.865 4.170 0.000 0.000 0.245 24 I C 2.615 178.744 176.117 0.020 0.000 1.100 24 I CA 1.462 62.738 61.300 -0.041 0.000 1.374 24 I CB -0.490 37.472 38.000 -0.063 0.000 1.057 24 I HN 0.303 nan 8.210 nan 0.000 0.413 25 E N 1.533 121.764 120.200 0.053 0.000 2.038 25 E HA -0.253 4.097 4.350 0.000 0.000 0.195 25 E C 2.364 179.015 176.600 0.084 0.000 1.000 25 E CA 1.436 57.882 56.400 0.076 0.000 0.803 25 E CB 0.021 29.781 29.700 0.099 0.000 0.750 25 E HN 0.400 nan 8.360 nan 0.000 0.448 26 R N -0.066 120.511 120.500 0.128 0.000 2.189 26 R HA 0.011 4.351 4.340 0.000 0.000 0.223 26 R C 1.563 177.920 176.300 0.095 0.000 1.092 26 R CA 0.880 57.055 56.100 0.125 0.000 0.989 26 R CB -0.081 30.335 30.300 0.194 0.000 0.876 26 R HN 0.224 nan 8.270 nan 0.000 0.457 27 N N 0.861 119.612 118.700 0.085 0.000 2.280 27 N HA 0.018 4.758 4.740 0.000 0.000 0.192 27 N C -0.435 175.097 175.510 0.037 0.000 1.109 27 N CA 0.138 53.223 53.050 0.058 0.000 0.855 27 N CB 0.507 39.023 38.487 0.049 0.000 0.974 27 N HN 0.056 nan 8.380 nan 0.000 0.482 28 K N 0.685 121.107 120.400 0.036 0.000 3.257 28 K HA -0.185 4.135 4.320 0.000 0.000 0.270 28 K C 0.348 176.958 176.600 0.017 0.000 0.984 28 K CA 0.478 56.782 56.287 0.027 0.000 0.739 28 K CB -1.522 30.994 32.500 0.025 0.000 1.351 28 K HN 0.524 nan 8.250 nan 0.000 0.463 29 G N -0.656 108.151 108.800 0.011 0.000 2.371 29 G HA2 0.002 3.962 3.960 0.000 0.000 0.663 29 G HA3 0.002 3.962 3.960 0.000 0.000 0.663 29 G C -0.089 174.806 174.900 -0.008 0.000 1.311 29 G CA -0.587 44.513 45.100 0.000 0.000 0.985 29 G HN 0.023 nan 8.290 nan 0.000 0.566 30 I N 0.618 121.179 120.570 -0.015 0.000 3.462 30 I HA 0.212 4.382 4.170 0.000 0.000 0.290 30 I C 0.920 177.030 176.117 -0.010 0.000 1.236 30 I CA -0.343 60.944 61.300 -0.022 0.000 1.418 30 I CB -0.305 37.676 38.000 -0.032 0.000 1.102 30 I HN 0.455 nan 8.210 nan 0.000 0.441 31 D N 1.369 121.767 120.400 -0.003 0.000 2.531 31 D HA 0.331 4.971 4.640 0.000 0.000 0.239 31 D C 1.436 177.741 176.300 0.008 0.000 1.144 31 D CA 1.579 55.580 54.000 0.002 0.000 0.869 31 D CB 0.155 40.957 40.800 0.004 0.000 1.160 31 D HN 0.399 nan 8.370 nan 0.000 0.484 32 G N 1.627 110.433 108.800 0.011 0.000 2.176 32 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 32 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 32 G C 0.466 175.378 174.900 0.021 0.000 0.979 32 G CA 0.132 45.242 45.100 0.018 0.000 0.641 32 G HN 0.659 nan 8.290 nan 0.000 0.530 33 C N 0.531 119.837 119.300 0.011 0.000 2.463 33 C HA 0.709 5.169 4.460 0.000 0.000 0.380 33 C C 0.691 175.682 174.990 0.002 0.000 1.264 33 C CA -0.467 58.554 59.018 0.006 0.000 2.161 33 C CB 1.162 28.894 27.740 -0.013 0.000 2.515 33 C HN 0.419 nan 8.230 nan 0.000 0.565 34 V N 4.743 124.658 119.914 0.002 0.000 2.623 34 V HA 0.386 4.506 4.120 0.000 0.000 0.304 34 V C -0.468 175.584 176.094 -0.070 0.000 1.054 34 V CA -0.310 61.982 62.300 -0.013 0.000 0.882 34 V CB 1.643 33.501 31.823 0.059 0.000 1.002 34 V HN 0.682 nan 8.190 nan 0.000 0.424 35 L N 5.142 126.293 121.223 -0.119 0.000 2.275 35 L HA 0.632 4.972 4.340 0.000 0.000 0.288 35 L C -0.598 176.114 176.870 -0.263 0.000 1.046 35 L CA -0.674 54.075 54.840 -0.151 0.000 0.805 35 L CB 1.720 43.703 42.059 -0.128 0.000 1.193 35 L HN 0.368 nan 8.230 nan 0.000 0.426 36 V N 2.771 122.521 119.914 -0.273 0.000 2.325 36 V HA 0.398 4.518 4.120 0.000 0.000 0.280 36 V C 0.659 176.612 176.094 -0.236 0.000 1.016 36 V CA -0.609 61.453 62.300 -0.397 0.000 0.818 36 V CB 1.283 32.825 31.823 -0.467 0.000 1.019 36 V HN 0.867 nan 8.190 nan 0.000 0.434 37 G N 4.683 113.353 108.800 -0.217 0.000 2.432 37 G HA2 0.594 4.554 3.960 0.000 0.000 0.257 37 G HA3 0.594 4.554 3.960 0.000 0.000 0.257 37 G C -0.388 174.430 174.900 -0.136 0.000 1.238 37 G CA -0.423 44.585 45.100 -0.153 0.000 0.838 37 G HN 0.618 nan 8.290 nan 0.000 0.547 38 I N 1.436 121.949 120.570 -0.095 0.000 2.396 38 I HA 0.178 4.348 4.170 0.000 0.000 0.292 38 I C 0.928 177.001 176.117 -0.073 0.000 0.999 38 I CA -0.759 60.499 61.300 -0.070 0.000 1.310 38 I CB 1.516 39.494 38.000 -0.037 0.000 1.404 38 I HN 0.487 nan 8.210 nan 0.000 0.496 39 K N 5.743 126.107 120.400 -0.060 0.000 2.396 39 K HA -0.226 4.094 4.320 0.000 0.000 0.248 39 K C 0.222 176.782 176.600 -0.067 0.000 1.076 39 K CA 1.370 57.622 56.287 -0.058 0.000 1.162 39 K CB -0.093 32.396 32.500 -0.018 0.000 0.743 39 K HN 0.992 nan 8.250 nan 0.000 0.490 40 T N 2.727 117.210 114.554 -0.118 0.000 14.184 40 T HA -0.296 4.054 4.350 0.000 0.000 0.419 40 T C 1.237 175.844 174.700 -0.155 0.000 1.441 40 T CA 0.901 62.932 62.100 -0.114 0.000 2.331 40 T CB -0.875 67.994 68.868 0.001 0.000 2.757 40 T HN 0.818 nan 8.240 nan 0.000 0.235 41 R N 1.645 122.162 120.500 0.027 0.000 2.139 41 R HA -0.048 4.292 4.340 0.000 0.000 0.243 41 R C 2.737 179.062 176.300 0.041 0.000 1.145 41 R CA 1.799 57.973 56.100 0.124 0.000 0.976 41 R CB -0.840 29.528 30.300 0.114 0.000 0.866 41 R HN 0.723 nan 8.270 nan 0.000 0.449 42 G N 0.758 109.542 108.800 -0.026 0.000 2.443 42 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 42 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 42 G C 1.399 176.244 174.900 -0.090 0.000 1.131 42 G CA 0.343 45.420 45.100 -0.038 0.000 0.775 42 G HN 0.188 nan 8.290 nan 0.000 0.547 43 I N -0.593 119.861 120.570 -0.193 0.000 2.252 43 I HA -0.124 4.046 4.170 0.000 0.000 0.245 43 I C 2.325 178.309 176.117 -0.223 0.000 1.102 43 I CA 0.820 61.957 61.300 -0.271 0.000 1.385 43 I CB -0.202 37.547 38.000 -0.420 0.000 1.064 43 I HN 0.109 nan 8.210 nan 0.000 0.414 44 Y N 0.796 121.079 120.300 -0.029 0.000 2.200 44 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 44 Y C 2.386 178.267 175.900 -0.032 0.000 1.137 44 Y CA 1.019 59.102 58.100 -0.027 0.000 1.163 44 Y CB -0.850 37.598 38.460 -0.020 0.000 0.988 44 Y HN 0.062 nan 8.280 nan 0.000 0.518 45 L N -0.817 120.472 121.223 0.111 0.000 2.083 45 L HA -0.224 4.116 4.340 0.000 0.000 0.209 45 L C 2.619 179.489 176.870 -0.000 0.000 1.083 45 L CA 1.138 56.007 54.840 0.047 0.000 0.752 45 L CB -0.822 41.256 42.059 0.032 0.000 0.899 45 L HN 0.224 nan 8.230 nan 0.000 0.433 46 A N 0.088 122.890 122.820 -0.030 0.000 1.930 46 A HA -0.164 4.156 4.320 0.000 0.000 0.217 46 A C 2.392 179.946 177.584 -0.050 0.000 1.175 46 A CA 1.197 53.196 52.037 -0.063 0.000 0.627 46 A CB -0.372 18.567 19.000 -0.101 0.000 0.815 46 A HN 0.305 nan 8.150 nan 0.000 0.443 47 R N -0.585 119.902 120.500 -0.022 0.000 2.081 47 R HA -0.070 4.270 4.340 0.000 0.000 0.235 47 R C 2.446 178.745 176.300 -0.002 0.000 1.131 47 R CA 1.493 57.590 56.100 -0.005 0.000 0.960 47 R CB -0.288 30.037 30.300 0.042 0.000 0.856 47 R HN 0.482 nan 8.270 nan 0.000 0.436 48 R N 0.525 121.032 120.500 0.012 0.000 2.081 48 R HA -0.085 4.256 4.340 0.000 0.000 0.235 48 R C 2.351 178.634 176.300 -0.029 0.000 1.131 48 R CA 1.175 57.274 56.100 -0.002 0.000 0.960 48 R CB -0.385 29.921 30.300 0.009 0.000 0.856 48 R HN 0.214 nan 8.270 nan 0.000 0.436 49 L N 0.160 121.357 121.223 -0.044 0.000 2.093 49 L HA -0.121 4.219 4.340 0.000 0.000 0.208 49 L C 2.693 179.512 176.870 -0.085 0.000 1.085 49 L CA 1.061 55.855 54.840 -0.077 0.000 0.755 49 L CB -0.548 41.452 42.059 -0.098 0.000 0.904 49 L HN 0.242 nan 8.230 nan 0.000 0.435 50 A N -0.204 122.574 122.820 -0.071 0.000 1.902 50 A HA -0.230 4.090 4.320 0.000 0.000 0.217 50 A C 2.185 179.734 177.584 -0.059 0.000 1.181 50 A CA 1.687 53.683 52.037 -0.068 0.000 0.623 50 A CB -0.401 18.564 19.000 -0.058 0.000 0.818 50 A HN 0.432 nan 8.150 nan 0.000 0.443 51 E N -1.085 119.087 120.200 -0.046 0.000 2.047 51 E HA -0.204 4.146 4.350 0.000 0.000 0.191 51 E C 2.348 178.918 176.600 -0.050 0.000 0.987 51 E CA 1.147 57.524 56.400 -0.038 0.000 0.799 51 E CB -0.126 29.559 29.700 -0.024 0.000 0.752 51 E HN 0.426 nan 8.360 nan 0.000 0.449 52 R N 1.382 121.845 120.500 -0.060 0.000 2.091 52 R HA -0.111 4.229 4.340 0.000 0.000 0.238 52 R C 2.017 178.247 176.300 -0.117 0.000 1.136 52 R CA 1.300 57.353 56.100 -0.078 0.000 0.959 52 R CB -0.650 29.601 30.300 -0.083 0.000 0.856 52 R HN 0.181 nan 8.270 nan 0.000 0.437 53 I N 0.272 120.766 120.570 -0.127 0.000 2.226 53 I HA -0.246 3.924 4.170 0.000 0.000 0.245 53 I C 2.430 178.487 176.117 -0.100 0.000 1.100 53 I CA 1.754 62.970 61.300 -0.141 0.000 1.374 53 I CB -0.414 37.508 38.000 -0.129 0.000 1.057 53 I HN 0.405 nan 8.210 nan 0.000 0.413 54 E N 0.712 120.868 120.200 -0.072 0.000 2.058 54 E HA -0.307 4.043 4.350 0.000 0.000 0.194 54 E C 2.263 178.836 176.600 -0.045 0.000 0.997 54 E CA 1.260 57.630 56.400 -0.050 0.000 0.801 54 E CB -0.107 29.570 29.700 -0.038 0.000 0.746 54 E HN 0.360 nan 8.360 nan 0.000 0.450 55 Q N 0.784 120.556 119.800 -0.047 0.000 2.135 55 Q HA -0.185 4.156 4.340 0.000 0.000 0.204 55 Q C 2.077 178.055 176.000 -0.036 0.000 0.981 55 Q CA 1.500 57.283 55.803 -0.034 0.000 0.856 55 Q CB -0.123 28.597 28.738 -0.029 0.000 0.902 55 Q HN 0.468 nan 8.270 nan 0.000 0.425 56 I N 0.464 120.994 120.570 -0.067 0.000 2.235 56 I HA -0.158 4.012 4.170 0.000 0.000 0.241 56 I C 2.004 178.095 176.117 -0.044 0.000 1.085 56 I CA 0.920 62.179 61.300 -0.069 0.000 1.378 56 I CB -0.190 37.700 38.000 -0.183 0.000 1.076 56 I HN 0.055 nan 8.210 nan 0.000 0.415 57 E N 0.630 120.798 120.200 -0.054 0.000 2.442 57 E HA 0.051 4.401 4.350 0.000 0.000 0.195 57 E C 1.556 178.142 176.600 -0.023 0.000 1.030 57 E CA 0.741 57.120 56.400 -0.035 0.000 0.869 57 E CB 0.346 30.020 29.700 -0.042 0.000 0.857 57 E HN 0.563 nan 8.360 nan 0.000 0.505 58 G N 1.220 110.006 108.800 -0.024 0.000 2.162 58 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 58 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 58 G C 0.308 175.198 174.900 -0.016 0.000 0.976 58 G CA 0.465 45.555 45.100 -0.016 0.000 0.655 58 G HN 0.553 nan 8.290 nan 0.000 0.533 59 A N -0.434 122.373 122.820 -0.021 0.000 2.422 59 A HA 0.912 5.232 4.320 0.000 0.000 0.302 59 A C 0.234 177.803 177.584 -0.025 0.000 1.041 59 A CA 0.681 52.707 52.037 -0.019 0.000 0.708 59 A CB 1.263 20.254 19.000 -0.016 0.000 1.257 59 A HN 1.844 nan 8.150 nan 0.000 0.414 60 S N 0.507 116.194 115.700 -0.021 0.000 2.645 60 S HA 0.719 5.189 4.470 0.000 0.000 0.266 60 S C -0.070 174.514 174.600 -0.026 0.000 1.258 60 S CA -0.428 57.757 58.200 -0.025 0.000 0.990 60 S CB 1.058 64.246 63.200 -0.019 0.000 0.967 60 S HN 1.135 nan 8.310 nan 0.000 0.556 61 V N 1.601 121.496 119.914 -0.033 0.000 2.735 61 V HA 0.484 4.604 4.120 0.000 0.000 0.310 61 V C -2.544 173.531 176.094 -0.031 0.000 1.061 61 V CA -2.066 60.214 62.300 -0.033 0.000 0.913 61 V CB 1.270 33.063 31.823 -0.050 0.000 1.005 61 V HN 0.806 nan 8.190 nan 0.000 0.428 62 P HA 0.259 nan 4.420 nan 0.000 0.267 62 P C -1.016 176.251 177.300 -0.054 0.000 1.205 62 P CA 0.035 63.128 63.100 -0.012 0.000 0.765 62 P CB 0.590 32.305 31.700 0.026 0.000 0.828 63 V N 3.760 123.633 119.914 -0.068 0.000 2.407 63 V HA 0.641 4.761 4.120 0.000 0.000 0.291 63 V C 0.683 176.678 176.094 -0.165 0.000 1.018 63 V CA -0.308 61.913 62.300 -0.130 0.000 0.842 63 V CB 1.563 33.328 31.823 -0.098 0.000 0.996 63 V HN 0.738 nan 8.190 nan 0.000 0.426 64 G N 3.738 112.322 108.800 -0.360 0.000 2.597 64 G HA2 0.830 4.790 3.960 0.000 0.000 0.317 64 G HA3 0.830 4.790 3.960 0.000 0.000 0.317 64 G C -0.932 173.738 174.900 -0.383 0.000 1.230 64 G CA -0.561 44.290 45.100 -0.414 0.000 0.996 64 G HN 0.737 nan 8.290 nan 0.000 0.490 65 E N -0.960 119.109 120.200 -0.217 0.000 2.314 65 E HA 0.582 4.932 4.350 0.000 0.000 0.272 65 E C -1.930 174.633 176.600 -0.061 0.000 0.884 65 E CA -0.935 55.371 56.400 -0.157 0.000 0.753 65 E CB 2.592 32.222 29.700 -0.116 0.000 1.213 65 E HN 0.265 nan 8.360 nan 0.000 0.432 66 L N 2.320 123.500 121.223 -0.071 0.000 2.333 66 L HA 0.369 4.709 4.340 0.000 0.000 0.280 66 L C -1.178 175.685 176.870 -0.012 0.000 1.004 66 L CA -0.381 54.453 54.840 -0.011 0.000 0.820 66 L CB 1.650 43.689 42.059 -0.032 0.000 1.247 66 L HN 0.653 nan 8.230 nan 0.000 0.416 67 D N 4.972 125.387 120.400 0.024 0.000 2.473 67 D HA 0.212 4.853 4.640 0.000 0.000 0.226 67 D C 1.229 177.570 176.300 0.068 0.000 1.089 67 D CA -0.119 53.900 54.000 0.032 0.000 0.883 67 D CB 0.685 41.508 40.800 0.039 0.000 1.029 67 D HN 0.566 nan 8.370 nan 0.000 0.517 68 I N 1.892 122.494 120.570 0.054 0.000 2.361 68 I HA -0.275 3.895 4.170 0.000 0.000 0.251 68 I C 2.482 178.677 176.117 0.131 0.000 1.133 68 I CA 1.331 62.688 61.300 0.094 0.000 1.413 68 I CB -0.216 37.819 38.000 0.058 0.000 1.073 68 I HN 0.445 nan 8.210 nan 0.000 0.424 69 T N -0.011 114.593 114.554 0.083 0.000 2.708 69 T HA -0.163 4.187 4.350 0.000 0.000 0.266 69 T C 1.922 176.666 174.700 0.074 0.000 1.037 69 T CA 1.041 63.181 62.100 0.068 0.000 1.146 69 T CB -0.766 68.128 68.868 0.044 0.000 0.865 69 T HN 0.277 nan 8.240 nan 0.000 0.435 70 L N -0.593 120.678 121.223 0.080 0.000 2.079 70 L HA -0.045 4.296 4.340 0.000 0.000 0.210 70 L C 2.611 179.542 176.870 0.100 0.000 1.081 70 L CA 1.688 56.573 54.840 0.074 0.000 0.752 70 L CB -0.712 41.391 42.059 0.074 0.000 0.896 70 L HN 0.311 nan 8.230 nan 0.000 0.433 71 Y N 1.195 121.503 120.300 0.014 0.000 2.651 71 Y HA -0.103 4.447 4.550 0.000 0.000 0.296 71 Y C 1.116 177.022 175.900 0.010 0.000 1.150 71 Y CA -0.116 57.993 58.100 0.014 0.000 1.348 71 Y CB -0.248 38.224 38.460 0.020 0.000 0.983 71 Y HN 0.101 nan 8.280 nan 0.000 0.555 92 P HA 0.496 nan 4.420 nan 0.000 0.270 92 P C -0.797 176.643 177.300 0.233 0.000 1.221 92 P CA 0.260 63.396 63.100 0.061 0.000 0.788 92 P CB 0.311 31.992 31.700 -0.031 0.000 0.904 93 F N -2.998 116.945 119.950 -0.012 0.000 2.858 93 F HA 0.614 5.141 4.527 0.000 0.000 0.319 93 F C -3.113 172.680 175.800 -0.012 0.000 1.166 93 F CA -2.698 55.294 58.000 -0.014 0.000 0.899 93 F CB -0.768 38.221 39.000 -0.019 0.000 1.332 93 F HN 0.084 nan 8.300 nan 0.000 0.461 94 P HA 0.551 nan 4.420 nan 0.000 0.272 94 P C -0.228 177.118 177.300 0.076 0.000 1.230 94 P CA -0.269 62.864 63.100 0.056 0.000 0.788 94 P CB 1.543 33.291 31.700 0.081 0.000 0.949 95 V N -1.127 118.791 119.914 0.006 0.000 4.060 95 V HA 0.010 4.130 4.120 0.000 0.000 0.170 95 V C 0.249 176.354 176.094 0.017 0.000 1.358 95 V CA 0.365 62.677 62.300 0.021 0.000 1.213 95 V CB -0.602 31.182 31.823 -0.064 0.000 1.269 95 V HN 0.495 nan 8.190 nan 0.000 0.591 96 T N 2.284 116.833 114.554 -0.007 0.000 2.819 96 T HA 0.026 4.376 4.350 0.000 0.000 0.282 96 T C 0.666 175.371 174.700 0.010 0.000 1.013 96 T CA 1.476 63.575 62.100 -0.001 0.000 1.159 96 T CB -0.098 68.765 68.868 -0.010 0.000 1.007 96 T HN 0.606 nan 8.240 nan 0.000 0.514 97 E N 0.988 121.195 120.200 0.012 0.000 2.805 97 E HA -0.217 4.133 4.350 0.000 0.000 0.266 97 E C 0.041 176.654 176.600 0.022 0.000 1.092 97 E CA 0.976 57.385 56.400 0.015 0.000 0.781 97 E CB -0.409 29.297 29.700 0.011 0.000 1.379 97 E HN 0.463 nan 8.360 nan 0.000 0.433 98 R N -0.140 120.378 120.500 0.030 0.000 2.758 98 R HA 0.448 4.788 4.340 0.000 0.000 0.265 98 R C 0.037 176.363 176.300 0.043 0.000 1.016 98 R CA -0.754 55.369 56.100 0.039 0.000 1.040 98 R CB 0.914 31.248 30.300 0.056 0.000 1.152 98 R HN 0.107 nan 8.270 nan 0.000 0.503 99 N N 0.647 119.372 118.700 0.042 0.000 2.678 99 N HA 0.094 4.834 4.740 0.000 0.000 0.231 99 N C -1.246 174.293 175.510 0.048 0.000 1.038 99 N CA -0.265 52.812 53.050 0.045 0.000 0.932 99 N CB 0.630 39.143 38.487 0.043 0.000 1.176 99 N HN 0.197 nan 8.380 nan 0.000 0.511 100 V N 4.948 124.897 119.914 0.058 0.000 2.427 100 V HA 0.251 4.371 4.120 0.000 0.000 0.268 100 V C 0.616 176.734 176.094 0.041 0.000 1.046 100 V CA -0.391 61.943 62.300 0.056 0.000 0.970 100 V CB 0.194 32.075 31.823 0.096 0.000 1.001 100 V HN 0.542 nan 8.190 nan 0.000 0.476 101 I N 6.574 127.152 120.570 0.014 0.000 2.306 101 I HA 0.309 4.479 4.170 0.000 0.000 0.288 101 I C -0.015 176.095 176.117 -0.012 0.000 1.036 101 I CA -0.281 61.036 61.300 0.028 0.000 1.221 101 I CB 0.919 38.926 38.000 0.011 0.000 1.385 101 I HN 0.403 nan 8.210 nan 0.000 0.472 102 L N 6.886 128.114 121.223 0.008 0.000 2.426 102 L HA 0.332 4.672 4.340 0.000 0.000 0.271 102 L C -0.246 176.620 176.870 -0.005 0.000 1.169 102 L CA -0.332 54.496 54.840 -0.020 0.000 0.836 102 L CB 0.987 43.044 42.059 -0.003 0.000 1.112 102 L HN 0.301 nan 8.230 nan 0.000 0.465 103 V N 1.933 121.827 119.914 -0.034 0.000 2.531 103 V HA 0.489 4.609 4.120 0.000 0.000 0.301 103 V C -0.673 175.412 176.094 -0.016 0.000 1.034 103 V CA -0.578 61.710 62.300 -0.019 0.000 0.865 103 V CB 1.899 33.694 31.823 -0.046 0.000 0.995 103 V HN 0.663 nan 8.190 nan 0.000 0.424 104 D N 1.538 121.945 120.400 0.010 0.000 2.552 104 D HA 0.337 4.977 4.640 0.000 0.000 0.239 104 D C 0.187 176.504 176.300 0.028 0.000 1.139 104 D CA -0.348 53.661 54.000 0.016 0.000 0.914 104 D CB 2.673 43.489 40.800 0.027 0.000 1.461 104 D HN 0.616 nan 8.370 nan 0.000 0.462 105 D N -0.186 120.233 120.400 0.031 0.000 2.162 105 D HA -0.019 4.621 4.640 0.000 0.000 0.205 105 D C 0.339 176.661 176.300 0.036 0.000 0.964 105 D CA 0.775 54.795 54.000 0.035 0.000 0.847 105 D CB 0.214 41.035 40.800 0.035 0.000 0.988 105 D HN 0.081 nan 8.370 nan 0.000 0.480 106 V N 1.010 120.950 119.914 0.043 0.000 2.638 106 V HA 0.301 4.421 4.120 0.000 0.000 0.306 106 V C -0.979 175.167 176.094 0.087 0.000 1.052 106 V CA -1.148 61.181 62.300 0.048 0.000 0.885 106 V CB 2.251 34.085 31.823 0.019 0.000 0.999 106 V HN 0.156 nan 8.190 nan 0.000 0.424 107 L N 5.076 126.356 121.223 0.096 0.000 2.265 107 L HA 0.553 4.893 4.340 0.000 0.000 0.288 107 L C -0.537 176.466 176.870 0.221 0.000 1.058 107 L CA 0.581 55.498 54.840 0.128 0.000 0.809 107 L CB 0.447 42.561 42.059 0.092 0.000 1.179 107 L HN 0.664 nan 8.230 nan 0.000 0.429 108 F N 1.725 121.701 119.950 0.043 0.000 2.021 108 F HA 0.082 4.609 4.527 0.000 0.000 0.211 108 F C 1.706 177.545 175.800 0.064 0.000 1.258 108 F CA 0.348 58.385 58.000 0.061 0.000 1.286 108 F CB 0.669 39.699 39.000 0.050 0.000 1.870 108 F HN 0.508 nan 8.300 nan 0.000 0.187 109 T N -1.544 112.872 114.554 -0.230 0.000 3.023 109 T HA 0.183 4.533 4.350 0.000 0.000 0.266 109 T C 1.512 176.155 174.700 -0.094 0.000 1.093 109 T CA 1.257 63.167 62.100 -0.316 0.000 1.129 109 T CB -0.070 68.522 68.868 -0.462 0.000 0.899 109 T HN 1.057 nan 8.240 nan 0.000 0.491 110 G N 1.487 110.275 108.800 -0.020 0.000 2.225 110 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 110 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 110 G C 1.139 176.035 174.900 -0.007 0.000 0.988 110 G CA 0.427 45.529 45.100 0.004 0.000 0.625 110 G HN 0.554 nan 8.290 nan 0.000 0.527 111 R N -0.194 120.287 120.500 -0.032 0.000 2.091 111 R HA -0.023 4.317 4.340 0.000 0.000 0.238 111 R C 2.705 179.008 176.300 0.004 0.000 1.136 111 R CA 1.927 58.014 56.100 -0.021 0.000 0.959 111 R CB -0.674 29.600 30.300 -0.043 0.000 0.856 111 R HN 0.359 nan 8.270 nan 0.000 0.437 112 T N 0.377 114.939 114.554 0.013 0.000 2.881 112 T HA -0.073 4.277 4.350 0.000 0.000 0.270 112 T C 1.757 176.471 174.700 0.023 0.000 1.068 112 T CA 0.960 63.076 62.100 0.028 0.000 1.131 112 T CB 0.008 68.900 68.868 0.041 0.000 0.871 112 T HN 0.008 nan 8.240 nan 0.000 0.479 113 V N 0.841 120.767 119.914 0.020 0.000 2.453 113 V HA -0.062 4.058 4.120 0.000 0.000 0.247 113 V C 2.535 178.635 176.094 0.009 0.000 1.048 113 V CA 1.478 63.787 62.300 0.014 0.000 1.049 113 V CB -0.510 31.325 31.823 0.019 0.000 0.672 113 V HN 0.346 nan 8.190 nan 0.000 0.457 114 R N 0.221 120.729 120.500 0.013 0.000 2.073 114 R HA -0.174 4.166 4.340 0.000 0.000 0.234 114 R C 2.351 178.666 176.300 0.024 0.000 1.134 114 R CA 1.677 57.787 56.100 0.017 0.000 0.952 114 R CB -0.457 29.853 30.300 0.018 0.000 0.850 114 R HN 0.499 nan 8.270 nan 0.000 0.433 115 A N 0.540 123.382 122.820 0.036 0.000 1.908 115 A HA -0.137 4.183 4.320 0.000 0.000 0.218 115 A C 2.306 179.869 177.584 -0.035 0.000 1.181 115 A CA 1.751 53.827 52.037 0.065 0.000 0.627 115 A CB -0.740 18.320 19.000 0.099 0.000 0.818 115 A HN 0.524 nan 8.150 nan 0.000 0.445 116 A N -0.697 122.095 122.820 -0.047 0.000 1.972 116 A HA -0.091 4.229 4.320 0.000 0.000 0.219 116 A C 2.233 179.764 177.584 -0.089 0.000 1.169 116 A CA 1.720 53.702 52.037 -0.092 0.000 0.635 116 A CB -0.506 18.468 19.000 -0.043 0.000 0.810 116 A HN 0.549 nan 8.150 nan 0.000 0.446 117 M N -0.690 118.885 119.600 -0.041 0.000 2.156 117 M HA -0.114 4.367 4.480 0.000 0.000 0.264 117 M C 1.409 177.692 176.300 -0.029 0.000 1.067 117 M CA 1.357 56.645 55.300 -0.021 0.000 1.131 117 M CB -0.539 32.061 32.600 0.001 0.000 1.368 117 M HN 0.328 nan 8.290 nan 0.000 0.416 118 D N 0.802 121.190 120.400 -0.021 0.000 2.117 118 D HA -0.103 4.537 4.640 0.000 0.000 0.197 118 D C 1.996 178.266 176.300 -0.050 0.000 0.987 118 D CA 1.643 55.661 54.000 0.030 0.000 0.829 118 D CB -0.096 40.794 40.800 0.149 0.000 0.961 118 D HN 0.324 nan 8.370 nan 0.000 0.460 119 A N 0.824 123.421 122.820 -0.371 0.000 1.877 119 A HA -0.128 4.192 4.320 0.000 0.000 0.216 119 A C 2.589 180.042 177.584 -0.218 0.000 1.186 119 A CA 1.171 52.811 52.037 -0.661 0.000 0.620 119 A CB -0.799 17.537 19.000 -1.106 0.000 0.822 119 A HN 0.131 nan 8.150 nan 0.000 0.443 120 V N -0.043 119.805 119.914 -0.110 0.000 2.332 120 V HA -0.289 3.831 4.120 0.000 0.000 0.248 120 V C 2.456 178.535 176.094 -0.025 0.000 1.055 120 V CA 2.186 64.486 62.300 -0.001 0.000 1.038 120 V CB -0.648 31.211 31.823 0.059 0.000 0.651 120 V HN 0.582 nan 8.190 nan 0.000 0.450 121 M N -0.646 118.943 119.600 -0.018 0.000 2.618 121 M HA -0.019 4.461 4.480 0.000 0.000 0.240 121 M C 1.275 177.574 176.300 -0.002 0.000 1.123 121 M CA 0.683 55.980 55.300 -0.006 0.000 1.060 121 M CB -0.294 32.310 32.600 0.007 0.000 1.535 121 M HN 0.292 nan 8.290 nan 0.000 0.507 122 D N 0.638 121.037 120.400 -0.001 0.000 2.213 122 D HA 0.028 4.668 4.640 0.000 0.000 0.205 122 D C 1.798 178.088 176.300 -0.018 0.000 0.961 122 D CA 0.939 54.959 54.000 0.032 0.000 0.853 122 D CB 0.247 41.117 40.800 0.117 0.000 0.967 122 D HN 0.287 nan 8.370 nan 0.000 0.496 123 L N -1.025 120.153 121.223 -0.076 0.000 2.492 123 L HA 0.325 4.665 4.340 0.000 0.000 0.223 123 L C 1.251 178.051 176.870 -0.117 0.000 1.132 123 L CA 0.175 54.929 54.840 -0.144 0.000 0.850 123 L CB -0.019 41.852 42.059 -0.314 0.000 0.966 123 L HN 0.061 nan 8.230 nan 0.000 0.454 124 G N -0.662 108.095 108.800 -0.071 0.000 2.336 124 G HA2 0.165 4.125 3.960 0.000 0.000 0.286 124 G HA3 0.165 4.125 3.960 0.000 0.000 0.286 124 G C -1.632 173.255 174.900 -0.022 0.000 1.269 124 G CA -0.727 44.344 45.100 -0.048 0.000 0.873 124 G HN -0.156 nan 8.290 nan 0.000 0.494 125 R N 1.677 122.169 120.500 -0.013 0.000 2.363 125 R HA 0.438 4.778 4.340 0.000 0.000 0.297 125 R C -2.607 173.696 176.300 0.006 0.000 1.208 125 R CA -1.883 54.216 56.100 -0.001 0.000 1.121 125 R CB 1.439 31.739 30.300 -0.001 0.000 1.124 125 R HN 0.477 nan 8.270 nan 0.000 0.561 126 P HA 0.133 nan 4.420 nan 0.000 0.277 126 P C 0.189 177.502 177.300 0.022 0.000 1.240 126 P CA -0.100 63.014 63.100 0.025 0.000 0.798 126 P CB 1.220 32.943 31.700 0.039 0.000 0.979 127 A N 3.281 126.115 122.820 0.024 0.000 2.015 127 A HA -0.067 4.253 4.320 0.000 0.000 0.219 127 A C 1.071 178.669 177.584 0.023 0.000 1.163 127 A CA 1.148 53.197 52.037 0.021 0.000 0.646 127 A CB -0.466 18.547 19.000 0.022 0.000 0.806 127 A HN 0.755 nan 8.150 nan 0.000 0.448 128 R N -2.152 118.365 120.500 0.029 0.000 2.687 128 R HA 0.644 4.984 4.340 0.000 0.000 0.265 128 R C -1.911 174.412 176.300 0.038 0.000 1.048 128 R CA -0.781 55.337 56.100 0.030 0.000 0.884 128 R CB 0.507 30.826 30.300 0.031 0.000 1.258 128 R HN 0.030 nan 8.270 nan 0.000 0.469 129 I N 1.913 122.503 120.570 0.035 0.000 2.436 129 I HA 0.348 4.518 4.170 0.000 0.000 0.289 129 I C -0.427 175.715 176.117 0.042 0.000 1.010 129 I CA -0.859 60.465 61.300 0.040 0.000 1.098 129 I CB 2.168 40.187 38.000 0.031 0.000 1.266 129 I HN 0.552 nan 8.210 nan 0.000 0.434 130 Q N 4.482 124.322 119.800 0.066 0.000 2.359 130 Q HA 0.725 5.065 4.340 0.000 0.000 0.275 130 Q C -1.486 174.573 176.000 0.098 0.000 1.082 130 Q CA -0.989 54.868 55.803 0.089 0.000 0.849 130 Q CB 3.364 32.215 28.738 0.189 0.000 1.377 130 Q HN 0.426 nan 8.270 nan 0.000 0.452 131 L N 0.521 121.807 121.223 0.106 0.000 2.410 131 L HA 0.836 5.176 4.340 0.000 0.000 0.270 131 L C -1.912 175.073 176.870 0.192 0.000 0.983 131 L CA -0.291 54.613 54.840 0.107 0.000 0.822 131 L CB 1.906 43.995 42.059 0.051 0.000 1.285 131 L HN 0.666 nan 8.230 nan 0.000 0.409 132 A N 4.895 127.831 122.820 0.194 0.000 2.356 132 A HA 0.842 5.162 4.320 0.000 0.000 0.310 132 A C -1.186 176.468 177.584 0.116 0.000 1.075 132 A CA -0.154 52.022 52.037 0.232 0.000 0.746 132 A CB 1.573 20.691 19.000 0.197 0.000 1.221 132 A HN 1.352 nan 8.150 nan 0.000 0.443 133 V N 1.231 121.210 119.914 0.107 0.000 2.962 133 V HA 0.623 4.743 4.120 0.000 0.000 0.313 133 V C 0.605 176.738 176.094 0.065 0.000 1.099 133 V CA -0.598 61.745 62.300 0.071 0.000 0.971 133 V CB 1.469 33.332 31.823 0.065 0.000 1.028 133 V HN 0.973 nan 8.190 nan 0.000 0.430 134 L N 3.646 124.898 121.223 0.049 0.000 2.056 134 L HA 0.275 4.615 4.340 0.000 0.000 0.207 134 L C 0.762 177.656 176.870 0.040 0.000 1.078 134 L CA 2.550 57.415 54.840 0.042 0.000 0.749 134 L CB 0.266 42.345 42.059 0.033 0.000 0.901 134 L HN 1.012 nan 8.230 nan 0.000 0.433 135 V N -2.192 117.744 119.914 0.037 0.000 2.760 135 V HA 0.539 4.659 4.120 0.000 0.000 0.309 135 V C -1.489 174.627 176.094 0.037 0.000 1.077 135 V CA -0.879 61.440 62.300 0.031 0.000 0.910 135 V CB 1.755 33.588 31.823 0.018 0.000 1.008 135 V HN 0.166 nan 8.190 nan 0.000 0.424 136 D N 4.085 124.507 120.400 0.036 0.000 2.392 136 D HA 0.398 5.038 4.640 0.000 0.000 0.228 136 D C 0.815 177.138 176.300 0.038 0.000 1.074 136 D CA -0.533 53.495 54.000 0.047 0.000 0.838 136 D CB 1.775 42.599 40.800 0.039 0.000 1.067 136 D HN 0.842 nan 8.370 nan 0.000 0.511 137 R N 2.879 123.408 120.500 0.049 0.000 2.426 137 R HA 0.451 4.791 4.340 0.000 0.000 0.263 137 R C 1.105 177.461 176.300 0.093 0.000 0.961 137 R CA -0.103 56.020 56.100 0.039 0.000 1.086 137 R CB -0.152 30.125 30.300 -0.038 0.000 1.186 137 R HN 0.400 nan 8.270 nan 0.000 0.537 138 G N 1.461 110.307 108.800 0.077 0.000 2.752 138 G HA2 -0.315 3.645 3.960 0.000 0.000 0.234 138 G HA3 -0.315 3.645 3.960 0.000 0.000 0.234 138 G C -0.178 174.831 174.900 0.183 0.000 1.367 138 G CA -0.100 45.001 45.100 0.002 0.000 0.879 138 G HN 0.633 nan 8.290 nan 0.000 0.563 139 H N -1.648 117.520 119.070 0.164 0.000 2.941 139 H HA -0.162 4.394 4.556 0.000 0.000 0.279 139 H C 1.461 176.824 175.328 0.060 0.000 1.247 139 H CA 1.580 57.727 56.048 0.164 0.000 1.129 139 H CB -1.724 28.258 29.762 0.367 0.000 1.313 139 H HN 1.091 nan 8.280 nan 0.000 0.384 140 R N 0.944 121.505 120.500 0.102 0.000 2.734 140 R HA 0.256 4.596 4.340 0.000 0.000 0.266 140 R C 0.420 176.714 176.300 -0.009 0.000 1.044 140 R CA 0.333 56.451 56.100 0.031 0.000 1.128 140 R CB 0.726 31.041 30.300 0.025 0.000 1.010 140 R HN 0.357 nan 8.270 nan 0.000 0.461 141 E N 1.540 121.712 120.200 -0.046 0.000 2.630 141 E HA 0.260 4.611 4.350 0.000 0.000 0.218 141 E C -0.437 176.144 176.600 -0.032 0.000 0.977 141 E CA -0.108 56.263 56.400 -0.048 0.000 1.038 141 E CB 0.608 30.255 29.700 -0.088 0.000 1.051 141 E HN 0.448 nan 8.360 nan 0.000 0.487 142 L N 0.939 122.149 121.223 -0.023 0.000 2.469 142 L HA 0.387 4.727 4.340 0.000 0.000 0.256 142 L C -2.389 174.477 176.870 -0.008 0.000 1.006 142 L CA -2.125 52.707 54.840 -0.014 0.000 0.832 142 L CB 2.536 44.587 42.059 -0.014 0.000 1.421 142 L HN -0.196 nan 8.230 nan 0.000 0.410 143 P HA 0.238 nan 4.420 nan 0.000 0.218 143 P C -0.660 176.637 177.300 -0.005 0.000 1.793 143 P CA 0.313 63.410 63.100 -0.005 0.000 0.941 143 P CB -0.251 31.446 31.700 -0.006 0.000 1.919 144 I N 1.866 122.434 120.570 -0.002 0.000 2.433 144 I HA 0.416 4.586 4.170 0.000 0.000 0.292 144 I C 0.472 176.590 176.117 0.001 0.000 1.001 144 I CA -0.803 60.497 61.300 -0.001 0.000 1.119 144 I CB 2.043 40.045 38.000 0.005 0.000 1.289 144 I HN -0.119 nan 8.210 nan 0.000 0.438 145 R N 4.246 124.742 120.500 -0.008 0.000 2.686 145 R HA 0.663 5.003 4.340 0.000 0.000 0.283 145 R C -0.792 175.494 176.300 -0.023 0.000 0.978 145 R CA -0.936 55.157 56.100 -0.013 0.000 0.897 145 R CB 2.212 32.496 30.300 -0.025 0.000 1.192 145 R HN 0.684 nan 8.270 nan 0.000 0.457 146 A N 1.479 124.290 122.820 -0.016 0.000 2.425 146 A HA 0.141 4.461 4.320 0.000 0.000 0.249 146 A C 0.524 178.047 177.584 -0.101 0.000 1.084 146 A CA -0.166 51.859 52.037 -0.021 0.000 0.781 146 A CB 0.242 19.255 19.000 0.021 0.000 1.019 146 A HN 0.682 nan 8.150 nan 0.000 0.490 147 D N 0.450 120.739 120.400 -0.185 0.000 2.213 147 D HA 0.066 4.706 4.640 0.000 0.000 0.205 147 D C -0.498 175.338 176.300 -0.774 0.000 0.961 147 D CA 1.478 55.173 54.000 -0.509 0.000 0.853 147 D CB 0.076 40.475 40.800 -0.667 0.000 0.967 147 D HN 0.523 nan 8.370 nan 0.000 0.496 148 F N 0.241 120.196 119.950 0.008 0.000 2.529 148 F HA 0.411 4.939 4.527 0.000 0.000 0.320 148 F C -0.227 175.579 175.800 0.011 0.000 1.118 148 F CA -1.022 56.984 58.000 0.009 0.000 0.915 148 F CB 2.264 41.268 39.000 0.008 0.000 1.161 148 F HN -0.440 nan 8.300 nan 0.000 0.445 149 V N 2.186 122.196 119.914 0.159 0.000 2.577 149 V HA 0.406 4.526 4.120 0.000 0.000 0.303 149 V C 0.683 176.830 176.094 0.088 0.000 1.042 149 V CA -0.537 61.822 62.300 0.098 0.000 0.872 149 V CB 1.539 33.394 31.823 0.052 0.000 0.998 149 V HN 0.996 nan 8.190 nan 0.000 0.423 150 G N 3.491 112.334 108.800 0.073 0.000 2.404 150 G HA2 -0.061 3.899 3.960 0.000 0.000 0.215 150 G HA3 -0.061 3.899 3.960 0.000 0.000 0.215 150 G C 0.496 175.422 174.900 0.043 0.000 1.174 150 G CA 0.908 46.041 45.100 0.056 0.000 0.780 150 G HN 0.587 nan 8.290 nan 0.000 0.537 151 K N -0.518 119.904 120.400 0.037 0.000 2.569 151 K HA 0.195 4.515 4.320 0.000 0.000 0.259 151 K C -1.930 174.684 176.600 0.023 0.000 0.932 151 K CA -0.687 55.616 56.287 0.027 0.000 0.833 151 K CB 0.963 33.476 32.500 0.022 0.000 1.340 151 K HN 0.100 nan 8.250 nan 0.000 0.429 152 N N 1.626 120.336 118.700 0.017 0.000 2.422 152 N HA 0.259 4.999 4.740 0.000 0.000 0.264 152 N C -1.361 174.154 175.510 0.008 0.000 1.063 152 N CA -0.401 52.656 53.050 0.012 0.000 0.959 152 N CB 1.653 40.143 38.487 0.006 0.000 1.087 152 N HN 0.143 nan 8.380 nan 0.000 0.483 153 V N 4.554 124.473 119.914 0.008 0.000 2.304 153 V HA 0.364 4.484 4.120 0.000 0.000 0.278 153 V C -1.987 174.111 176.094 0.006 0.000 1.018 153 V CA -1.695 60.608 62.300 0.006 0.000 0.814 153 V CB 1.026 32.852 31.823 0.006 0.000 1.021 153 V HN 0.626 nan 8.190 nan 0.000 0.440 154 P HA 0.277 nan 4.420 nan 0.000 0.268 154 P C -0.276 177.044 177.300 0.033 0.000 1.205 154 P CA 0.316 63.418 63.100 0.003 0.000 0.771 154 P CB 1.020 32.718 31.700 -0.003 0.000 0.858 155 T N -1.436 113.168 114.554 0.083 0.000 2.883 155 T HA 0.521 4.871 4.350 0.000 0.000 0.301 155 T C 0.093 174.950 174.700 0.262 0.000 1.158 155 T CA -0.760 61.417 62.100 0.130 0.000 1.007 155 T CB 1.026 69.953 68.868 0.099 0.000 1.186 155 T HN 0.435 nan 8.240 nan 0.000 0.499 156 S N 0.747 116.536 115.700 0.149 0.000 2.655 156 S HA 0.400 4.870 4.470 0.000 0.000 0.265 156 S C 1.198 175.816 174.600 0.029 0.000 1.240 156 S CA -0.746 57.536 58.200 0.137 0.000 0.986 156 S CB 1.109 64.346 63.200 0.061 0.000 0.985 156 S HN 0.892 nan 8.310 nan 0.000 0.562 157 R N 0.093 120.565 120.500 -0.047 0.000 2.148 157 R HA 0.058 4.398 4.340 0.000 0.000 0.223 157 R C 1.985 178.223 176.300 -0.103 0.000 1.088 157 R CA 1.449 57.420 56.100 -0.215 0.000 0.985 157 R CB -0.535 29.706 30.300 -0.100 0.000 0.880 157 R HN 0.688 nan 8.270 nan 0.000 0.451 158 S N -0.105 115.570 115.700 -0.041 0.000 2.478 158 S HA 0.054 4.524 4.470 0.000 0.000 0.222 158 S C -0.040 174.548 174.600 -0.021 0.000 1.008 158 S CA 0.139 58.327 58.200 -0.020 0.000 0.928 158 S CB 0.130 63.328 63.200 -0.002 0.000 0.781 158 S HN 0.376 nan 8.310 nan 0.000 0.518 159 E N 0.842 121.027 120.200 -0.025 0.000 2.408 159 E HA 0.293 4.643 4.350 0.000 0.000 0.259 159 E C -0.854 175.716 176.600 -0.050 0.000 1.110 159 E CA 0.135 56.524 56.400 -0.018 0.000 0.929 159 E CB 0.454 30.151 29.700 -0.005 0.000 0.971 159 E HN 0.207 nan 8.360 nan 0.000 0.438 160 L N 1.984 123.196 121.223 -0.019 0.000 2.346 160 L HA 0.429 4.769 4.340 0.000 0.000 0.274 160 L C -0.499 176.350 176.870 -0.035 0.000 1.007 160 L CA -0.871 53.939 54.840 -0.050 0.000 0.818 160 L CB 1.257 43.307 42.059 -0.016 0.000 1.284 160 L HN 0.337 nan 8.230 nan 0.000 0.424 161 I N 3.088 123.599 120.570 -0.098 0.000 2.339 161 I HA 0.342 4.512 4.170 0.000 0.000 0.290 161 I C -0.341 175.738 176.117 -0.064 0.000 0.994 161 I CA -0.426 60.837 61.300 -0.063 0.000 1.191 161 I CB 1.862 39.800 38.000 -0.104 0.000 1.343 161 I HN 0.210 nan 8.210 nan 0.000 0.458 162 V N 7.738 127.632 119.914 -0.033 0.000 2.357 162 V HA 0.362 4.482 4.120 0.000 0.000 0.284 162 V C 0.009 176.088 176.094 -0.025 0.000 1.018 162 V CA -0.673 61.574 62.300 -0.088 0.000 0.841 162 V CB 2.234 33.905 31.823 -0.254 0.000 0.991 162 V HN 0.388 nan 8.190 nan 0.000 0.437 163 V N 5.441 125.341 119.914 -0.024 0.000 2.347 163 V HA 0.415 4.535 4.120 0.000 0.000 0.280 163 V C 0.001 176.095 176.094 -0.000 0.000 1.021 163 V CA -0.560 61.740 62.300 -0.001 0.000 0.847 163 V CB 1.494 33.322 31.823 0.009 0.000 0.990 163 V HN 0.903 nan 8.190 nan 0.000 0.444 164 E N 5.558 125.760 120.200 0.003 0.000 2.166 164 E HA 0.655 5.005 4.350 0.000 0.000 0.275 164 E C -1.202 175.393 176.600 -0.008 0.000 0.941 164 E CA -0.555 55.842 56.400 -0.004 0.000 0.784 164 E CB 2.313 32.012 29.700 -0.003 0.000 1.115 164 E HN 0.500 nan 8.360 nan 0.000 0.399 165 L N 2.014 123.223 121.223 -0.023 0.000 2.365 165 L HA 0.201 4.541 4.340 0.000 0.000 0.273 165 L C 1.478 178.287 176.870 -0.101 0.000 1.000 165 L CA -0.519 54.291 54.840 -0.050 0.000 0.819 165 L CB 1.914 43.950 42.059 -0.038 0.000 1.284 165 L HN 0.669 nan 8.230 nan 0.000 0.418 166 S N 0.567 116.208 115.700 -0.099 0.000 2.392 166 S HA -0.248 4.223 4.470 0.000 0.000 0.232 166 S C 1.257 175.756 174.600 -0.167 0.000 1.041 166 S CA 1.691 59.826 58.200 -0.107 0.000 1.026 166 S CB -0.293 62.857 63.200 -0.084 0.000 0.845 166 S HN 0.766 nan 8.310 nan 0.000 0.465 167 E N 0.550 120.577 120.200 -0.289 0.000 2.265 167 E HA 0.025 4.375 4.350 0.000 0.000 0.196 167 E C 1.718 178.099 176.600 -0.366 0.000 0.996 167 E CA 1.094 57.239 56.400 -0.425 0.000 0.832 167 E CB -0.102 29.065 29.700 -0.887 0.000 0.756 167 E HN 0.538 nan 8.360 nan 0.000 0.491 168 V N 0.016 119.763 119.914 -0.279 0.000 3.473 168 V HA 0.026 4.146 4.120 0.000 0.000 0.253 168 V C 0.502 176.557 176.094 -0.065 0.000 1.340 168 V CA 0.603 62.826 62.300 -0.128 0.000 1.103 168 V CB 0.495 32.295 31.823 -0.038 0.000 0.881 168 V HN 0.134 nan 8.190 nan 0.000 0.451 169 D N 0.061 120.420 120.400 -0.068 0.000 2.469 169 D HA 0.262 4.902 4.640 0.000 0.000 0.213 169 D C 1.736 178.013 176.300 -0.038 0.000 1.135 169 D CA 1.052 55.028 54.000 -0.040 0.000 0.834 169 D CB 1.465 42.248 40.800 -0.028 0.000 1.009 169 D HN 0.444 nan 8.370 nan 0.000 0.507 170 G N 2.117 110.885 108.800 -0.054 0.000 2.234 170 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 170 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 170 G C 0.434 175.312 174.900 -0.037 0.000 0.987 170 G CA 0.737 45.811 45.100 -0.043 0.000 0.625 170 G HN 0.498 nan 8.290 nan 0.000 0.532 171 I N -3.820 116.729 120.570 -0.036 0.000 3.004 171 I HA 0.690 4.860 4.170 0.000 0.000 0.305 171 I C -1.927 174.175 176.117 -0.025 0.000 1.312 171 I CA -1.404 59.880 61.300 -0.026 0.000 0.992 171 I CB 1.983 39.976 38.000 -0.013 0.000 1.282 171 I HN -0.187 nan 8.210 nan 0.000 0.449 172 D N 3.491 123.880 120.400 -0.018 0.000 2.329 172 D HA 0.501 5.141 4.640 0.000 0.000 0.232 172 D C -0.885 175.414 176.300 -0.001 0.000 1.088 172 D CA 0.354 54.347 54.000 -0.012 0.000 0.835 172 D CB 1.451 42.244 40.800 -0.012 0.000 1.078 172 D HN 0.651 nan 8.370 nan 0.000 0.495 173 Q N 1.228 121.031 119.800 0.005 0.000 2.574 173 Q HA 0.402 4.742 4.340 0.000 0.000 0.265 173 Q C -2.286 173.727 176.000 0.022 0.000 0.975 173 Q CA -0.664 55.147 55.803 0.014 0.000 0.923 173 Q CB 1.436 30.184 28.738 0.018 0.000 1.518 173 Q HN 0.192 nan 8.270 nan 0.000 0.401 174 V N 2.787 122.716 119.914 0.025 0.000 2.487 174 V HA 0.772 4.892 4.120 0.000 0.000 0.298 174 V C -0.540 175.580 176.094 0.043 0.000 1.028 174 V CA -0.179 62.139 62.300 0.030 0.000 0.860 174 V CB 1.512 33.348 31.823 0.021 0.000 0.991 174 V HN 0.845 nan 8.190 nan 0.000 0.427 175 S N 4.588 120.333 115.700 0.076 0.000 2.661 175 S HA 0.795 5.265 4.470 0.000 0.000 0.285 175 S C -1.007 173.677 174.600 0.140 0.000 1.138 175 S CA -0.885 57.373 58.200 0.096 0.000 0.855 175 S CB 2.029 65.309 63.200 0.134 0.000 1.136 175 S HN 0.440 nan 8.310 nan 0.000 0.484 176 I N 2.093 122.710 120.570 0.078 0.000 2.354 176 I HA 0.452 4.622 4.170 0.000 0.000 0.292 176 I C -0.673 175.471 176.117 0.044 0.000 0.989 176 I CA -0.441 60.904 61.300 0.075 0.000 1.188 176 I CB 1.109 39.116 38.000 0.012 0.000 1.342 176 I HN 0.654 nan 8.210 nan 0.000 0.457 177 H N 3.736 122.789 119.070 -0.027 0.000 2.710 177 H HA 0.564 5.120 4.556 0.000 0.000 0.361 177 H C -0.880 174.435 175.328 -0.022 0.000 1.175 177 H CA -0.683 55.352 56.048 -0.021 0.000 1.206 177 H CB 1.796 31.546 29.762 -0.020 0.000 1.750 177 H HN 0.512 nan 8.280 nan 0.000 0.553 178 E N 1.066 121.316 120.200 0.084 0.000 2.317 178 E HA 0.491 4.841 4.350 0.000 0.000 0.270 178 E C -1.194 175.436 176.600 0.050 0.000 0.885 178 E CA -0.922 55.504 56.400 0.043 0.000 0.760 178 E CB 1.926 31.631 29.700 0.009 0.000 1.227 178 E HN 0.381 nan 8.360 nan 0.000 0.434 179 K N 0.000 120.421 120.400 0.035 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.305 56.287 0.031 0.000 0.838 179 K CB 0.000 32.519 32.500 0.031 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543