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 3f9k_1_t DATA FIRST_RESID 1 DATA SEQUENCE VLEKIEPAQE EHEKYHSNVK ELSHKFGIPN LVARQIVNSC AQCXXXXXXX DATA SEQUENCE XXXVNAELGT WQMDCTHLEG KIIIVAVHVA SGFIEAEVIP QESGRQTALF DATA SEQUENCE LLKLASRWPI THLHTDNGAN FTSQEVKMVA WWIGIEQSFG VPYNPQSQGV DATA SEQUENCE VEAMNHHLKN QISRIREQAN TIETIVLMAV HCMNFKRRGG IGDMTPSERL DATA SEQUENCE INMITT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 0.752 121.970 121.223 -0.009 0.000 2.395 2 L HA 0.218 4.558 4.340 -0.000 0.000 0.218 2 L C 2.169 179.025 176.870 -0.024 0.000 1.130 2 L CA 1.861 56.689 54.840 -0.020 0.000 0.826 2 L CB -0.718 41.330 42.059 -0.018 0.000 0.941 2 L HN 0.897 nan 8.230 nan 0.000 0.451 3 E N 2.356 122.549 120.200 -0.012 0.000 2.273 3 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 3 E C 2.016 178.605 176.600 -0.018 0.000 1.002 3 E CA 2.023 58.419 56.400 -0.008 0.000 0.828 3 E CB -0.663 29.041 29.700 0.007 0.000 0.747 3 E HN 0.774 nan 8.360 nan 0.000 0.491 4 K N -1.382 119.001 120.400 -0.029 0.000 2.352 4 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 4 K C 1.940 178.439 176.600 -0.169 0.000 1.038 4 K CA 0.346 56.595 56.287 -0.063 0.000 1.023 4 K CB 0.291 32.793 32.500 0.003 0.000 0.840 4 K HN 0.241 nan 8.250 nan 0.000 0.519 5 I N 2.283 122.782 120.570 -0.118 0.000 2.163 5 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 5 I C 2.313 178.332 176.117 -0.163 0.000 1.081 5 I CA 1.536 62.757 61.300 -0.132 0.000 1.353 5 I CB -0.250 37.702 38.000 -0.079 0.000 1.054 5 I HN 0.102 nan 8.210 nan 0.000 0.407 6 E N 0.330 120.456 120.200 -0.124 0.000 2.048 6 E HA -0.240 4.109 4.350 -0.000 0.000 0.202 6 E C -0.008 176.497 176.600 -0.160 0.000 1.021 6 E CA 2.193 58.526 56.400 -0.110 0.000 0.825 6 E CB -1.875 27.782 29.700 -0.071 0.000 0.756 6 E HN 0.384 nan 8.360 nan 0.000 0.454 7 P HA -0.090 nan 4.420 nan 0.000 0.217 7 P C 1.247 178.215 177.300 -0.553 0.000 1.150 7 P CA 1.916 64.849 63.100 -0.279 0.000 0.832 7 P CB -0.130 31.429 31.700 -0.236 0.000 0.787 8 A N 0.713 123.031 122.820 -0.836 0.000 1.877 8 A HA -0.255 4.064 4.320 -0.000 0.000 0.216 8 A C 2.248 179.684 177.584 -0.246 0.000 1.186 8 A CA 1.907 53.457 52.037 -0.811 0.000 0.620 8 A CB -1.346 17.303 19.000 -0.585 0.000 0.822 8 A HN 0.358 nan 8.150 nan 0.000 0.443 9 Q N -0.622 119.071 119.800 -0.178 0.000 2.245 9 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 9 Q C 1.786 177.757 176.000 -0.047 0.000 0.955 9 Q CA 1.363 57.120 55.803 -0.076 0.000 0.870 9 Q CB -0.389 28.298 28.738 -0.084 0.000 0.945 9 Q HN 0.714 nan 8.270 nan 0.000 0.461 10 E N 2.117 122.269 120.200 -0.080 0.000 2.058 10 E HA -0.284 4.065 4.350 -0.000 0.000 0.194 10 E C 1.919 178.488 176.600 -0.051 0.000 0.997 10 E CA 1.738 58.100 56.400 -0.064 0.000 0.801 10 E CB -0.086 29.580 29.700 -0.056 0.000 0.746 10 E HN 0.455 nan 8.360 nan 0.000 0.450 11 E N -0.700 119.515 120.200 0.025 0.000 2.085 11 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 11 E C 1.977 178.638 176.600 0.101 0.000 0.994 11 E CA 1.867 58.369 56.400 0.169 0.000 0.801 11 E CB -0.409 29.567 29.700 0.459 0.000 0.743 11 E HN 0.597 nan 8.360 nan 0.000 0.453 12 H N -0.233 118.833 119.070 -0.006 0.000 2.363 12 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 12 H C 1.808 176.941 175.328 -0.326 0.000 1.074 12 H CA 1.760 57.765 56.048 -0.071 0.000 1.354 12 H CB 0.147 29.887 29.762 -0.037 0.000 1.397 12 H HN 0.237 nan 8.280 nan 0.000 0.516 13 E N 0.111 120.226 120.200 -0.142 0.000 2.160 13 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 13 E C 2.000 178.368 176.600 -0.387 0.000 0.991 13 E CA 1.089 57.331 56.400 -0.265 0.000 0.810 13 E CB 0.100 29.729 29.700 -0.119 0.000 0.742 13 E HN 0.416 nan 8.360 nan 0.000 0.466 14 K N -0.711 119.445 120.400 -0.406 0.000 2.067 14 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 14 K C 1.086 177.374 176.600 -0.520 0.000 1.048 14 K CA 1.084 57.034 56.287 -0.562 0.000 0.954 14 K CB 0.231 32.180 32.500 -0.918 0.000 0.737 14 K HN 0.118 nan 8.250 nan 0.000 0.444 15 Y N -1.919 118.335 120.300 -0.076 0.000 2.430 15 Y HA 0.224 4.774 4.550 -0.000 0.000 0.254 15 Y C -0.199 175.694 175.900 -0.013 0.000 1.088 15 Y CA -0.354 57.758 58.100 0.020 0.000 1.267 15 Y CB 0.447 38.955 38.460 0.080 0.000 1.204 15 Y HN 0.086 nan 8.280 nan 0.000 0.515 16 H N -0.277 118.648 119.070 -0.241 0.000 2.839 16 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 16 H C -0.069 175.047 175.328 -0.353 0.000 1.224 16 H CA 0.506 56.112 56.048 -0.736 0.000 1.144 16 H CB -1.640 27.909 29.762 -0.354 0.000 1.372 16 H HN 0.181 nan 8.280 nan 0.000 0.408 17 S N 2.056 117.744 115.700 -0.019 0.000 2.593 17 S HA -0.014 4.456 4.470 -0.000 0.000 0.300 17 S C 1.265 176.006 174.600 0.235 0.000 1.267 17 S CA 0.244 58.537 58.200 0.155 0.000 1.065 17 S CB 0.691 64.033 63.200 0.237 0.000 0.807 17 S HN 0.575 nan 8.310 nan 0.000 0.499 18 N N 2.230 121.037 118.700 0.177 0.000 2.294 18 N HA 0.088 4.828 4.740 -0.000 0.000 0.248 18 N C 1.108 176.722 175.510 0.173 0.000 1.300 18 N CA -0.605 52.553 53.050 0.179 0.000 0.925 18 N CB -0.326 38.224 38.487 0.106 0.000 1.188 18 N HN 0.206 nan 8.380 nan 0.000 0.512 19 V N 0.512 120.506 119.914 0.132 0.000 2.233 19 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 19 V C 2.341 178.500 176.094 0.109 0.000 1.050 19 V CA 2.088 64.455 62.300 0.111 0.000 1.010 19 V CB -0.864 31.004 31.823 0.076 0.000 0.637 19 V HN 0.667 nan 8.190 nan 0.000 0.444 20 K N -0.257 120.194 120.400 0.084 0.000 2.152 20 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 20 K C 2.162 178.824 176.600 0.104 0.000 1.048 20 K CA 1.788 58.121 56.287 0.077 0.000 0.933 20 K CB -0.159 32.365 32.500 0.039 0.000 0.721 20 K HN 0.505 nan 8.250 nan 0.000 0.447 21 E N 1.446 121.709 120.200 0.105 0.000 2.046 21 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 21 E C 1.819 178.532 176.600 0.188 0.000 0.982 21 E CA 1.026 57.501 56.400 0.125 0.000 0.800 21 E CB -0.245 29.515 29.700 0.099 0.000 0.756 21 E HN 0.173 nan 8.360 nan 0.000 0.449 22 L N 0.229 121.587 121.223 0.225 0.000 2.012 22 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 22 L C 2.608 179.658 176.870 0.300 0.000 1.073 22 L CA 1.545 56.579 54.840 0.323 0.000 0.748 22 L CB -0.610 41.618 42.059 0.281 0.000 0.891 22 L HN 0.167 nan 8.230 nan 0.000 0.431 23 S N -1.540 114.282 115.700 0.203 0.000 2.365 23 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 23 S C 1.959 176.648 174.600 0.149 0.000 1.039 23 S CA 1.331 59.628 58.200 0.162 0.000 1.033 23 S CB -0.474 62.800 63.200 0.123 0.000 0.887 23 S HN 0.498 nan 8.310 nan 0.000 0.447 24 H N 1.175 120.279 119.070 0.057 0.000 2.321 24 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 24 H C 2.290 177.595 175.328 -0.037 0.000 1.087 24 H CA 1.987 58.043 56.048 0.014 0.000 1.319 24 H CB -0.134 29.631 29.762 0.005 0.000 1.379 24 H HN 0.206 nan 8.280 nan 0.000 0.501 25 K N 0.228 120.609 120.400 -0.032 0.000 2.097 25 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 25 K C 1.451 177.723 176.600 -0.547 0.000 1.049 25 K CA 1.684 57.763 56.287 -0.347 0.000 0.933 25 K CB -0.331 31.872 32.500 -0.495 0.000 0.717 25 K HN 0.220 nan 8.250 nan 0.000 0.442 26 F N -1.385 118.570 119.950 0.008 0.000 2.706 26 F HA 0.343 4.869 4.527 -0.000 0.000 0.308 26 F C 1.230 177.022 175.800 -0.013 0.000 1.095 26 F CA 0.104 58.106 58.000 0.004 0.000 1.244 26 F CB 0.853 39.869 39.000 0.027 0.000 1.063 26 F HN 0.176 nan 8.300 nan 0.000 0.582 27 G N 2.298 111.162 108.800 0.106 0.000 2.179 27 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 27 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 27 G C 0.374 175.327 174.900 0.087 0.000 1.010 27 G CA 0.397 45.533 45.100 0.060 0.000 0.736 27 G HN 0.537 nan 8.290 nan 0.000 0.513 28 I N -1.751 118.896 120.570 0.129 0.000 2.581 28 I HA 0.649 4.819 4.170 -0.000 0.000 0.288 28 I C -1.816 174.342 176.117 0.069 0.000 1.047 28 I CA -2.651 58.703 61.300 0.089 0.000 1.374 28 I CB 0.893 38.942 38.000 0.081 0.000 1.423 28 I HN -0.126 nan 8.210 nan 0.000 0.549 29 P HA 0.105 nan 4.420 nan 0.000 0.269 29 P C -0.095 177.229 177.300 0.040 0.000 1.209 29 P CA 0.053 63.176 63.100 0.037 0.000 0.776 29 P CB 0.535 32.250 31.700 0.024 0.000 0.876 30 N N 2.047 120.771 118.700 0.039 0.000 2.094 30 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 30 N C 1.436 176.964 175.510 0.031 0.000 1.023 30 N CA 1.540 54.614 53.050 0.040 0.000 0.857 30 N CB -0.494 38.014 38.487 0.035 0.000 1.013 30 N HN 0.269 nan 8.380 nan 0.000 0.426 31 L N 0.030 121.266 121.223 0.022 0.000 2.083 31 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 31 L C 2.134 179.009 176.870 0.008 0.000 1.083 31 L CA 0.984 55.832 54.840 0.014 0.000 0.752 31 L CB -1.253 40.812 42.059 0.010 0.000 0.899 31 L HN 0.133 nan 8.230 nan 0.000 0.433 32 V N 0.092 120.012 119.914 0.009 0.000 2.358 32 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 32 V C 2.841 178.934 176.094 -0.001 0.000 1.047 32 V CA 1.442 63.742 62.300 -0.000 0.000 1.035 32 V CB -1.125 30.698 31.823 0.000 0.000 0.658 32 V HN 0.433 nan 8.190 nan 0.000 0.452 33 A N 0.365 123.197 122.820 0.021 0.000 1.877 33 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 33 A C 2.425 180.018 177.584 0.015 0.000 1.186 33 A CA 2.135 54.193 52.037 0.035 0.000 0.620 33 A CB -0.596 18.447 19.000 0.073 0.000 0.822 33 A HN 0.487 nan 8.150 nan 0.000 0.443 34 R N -0.200 120.310 120.500 0.017 0.000 2.091 34 R HA -0.261 4.079 4.340 -0.000 0.000 0.238 34 R C 2.424 178.716 176.300 -0.013 0.000 1.136 34 R CA 2.109 58.215 56.100 0.010 0.000 0.959 34 R CB -0.294 30.015 30.300 0.014 0.000 0.856 34 R HN 0.691 nan 8.270 nan 0.000 0.437 35 Q N 0.679 120.468 119.800 -0.019 0.000 2.119 35 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 35 Q C 1.833 177.795 176.000 -0.063 0.000 0.972 35 Q CA 1.954 57.738 55.803 -0.032 0.000 0.847 35 Q CB -0.401 28.322 28.738 -0.025 0.000 0.903 35 Q HN 0.527 nan 8.270 nan 0.000 0.433 36 I N 0.064 120.583 120.570 -0.086 0.000 2.226 36 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 36 I C 2.062 178.007 176.117 -0.287 0.000 1.100 36 I CA 1.071 62.275 61.300 -0.160 0.000 1.374 36 I CB -0.276 37.634 38.000 -0.150 0.000 1.057 36 I HN 0.145 nan 8.210 nan 0.000 0.413 37 V N 1.116 120.890 119.914 -0.234 0.000 2.379 37 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 37 V C 2.117 178.159 176.094 -0.086 0.000 1.044 37 V CA 1.744 63.911 62.300 -0.222 0.000 1.036 37 V CB -0.802 31.017 31.823 -0.006 0.000 0.664 37 V HN 0.430 nan 8.190 nan 0.000 0.453 38 N N 0.992 119.663 118.700 -0.049 0.000 2.142 38 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 38 N C 1.964 177.464 175.510 -0.018 0.000 1.023 38 N CA 1.770 54.811 53.050 -0.015 0.000 0.852 38 N CB -0.542 37.940 38.487 -0.009 0.000 0.998 38 N HN 0.609 nan 8.380 nan 0.000 0.424 39 S N -0.814 114.860 115.700 -0.042 0.000 2.660 39 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 39 S C 0.893 175.481 174.600 -0.020 0.000 0.966 39 S CA -0.423 57.758 58.200 -0.031 0.000 0.940 39 S CB -0.888 62.288 63.200 -0.041 0.000 0.773 39 S HN 0.318 nan 8.310 nan 0.000 0.535 40 C N 1.601 120.892 119.300 -0.014 0.000 2.369 40 C HA 0.793 5.253 4.460 -0.000 0.000 0.358 40 C C 1.945 176.996 174.990 0.101 0.000 1.274 40 C CA -0.262 58.796 59.018 0.065 0.000 1.935 40 C CB -0.043 27.778 27.740 0.136 0.000 2.431 40 C HN 0.629 nan 8.230 nan 0.000 0.545 41 A N 3.816 126.702 122.820 0.110 0.000 1.917 41 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 41 A C 1.811 179.438 177.584 0.072 0.000 1.182 41 A CA 1.821 53.907 52.037 0.080 0.000 0.633 41 A CB -0.373 18.672 19.000 0.076 0.000 0.819 41 A HN 0.938 nan 8.150 nan 0.000 0.448 42 Q N -1.761 118.092 119.800 0.089 0.000 2.246 42 Q HA 0.279 4.619 4.340 -0.000 0.000 0.202 42 Q C -0.322 175.696 176.000 0.030 0.000 0.883 42 Q CA -0.103 55.708 55.803 0.014 0.000 0.952 42 Q CB 0.352 29.024 28.738 -0.109 0.000 1.078 42 Q HN 0.685 nan 8.270 nan 0.000 0.493 55 N N 0.497 119.144 118.700 -0.089 0.000 2.746 55 N HA 0.746 5.486 4.740 -0.000 0.000 0.250 55 N C -0.806 174.654 175.510 -0.083 0.000 1.146 55 N CA 0.556 53.559 53.050 -0.079 0.000 0.828 55 N CB 1.279 39.730 38.487 -0.060 0.000 1.158 55 N HN 1.182 nan 8.380 nan 0.000 0.519 56 A N 1.224 123.980 122.820 -0.107 0.000 2.504 56 A HA 0.687 5.007 4.320 -0.000 0.000 0.285 56 A C -0.780 176.744 177.584 -0.101 0.000 1.261 56 A CA -0.633 51.342 52.037 -0.104 0.000 0.741 56 A CB 0.662 19.584 19.000 -0.131 0.000 1.327 56 A HN 0.473 nan 8.150 nan 0.000 0.441 57 E N -0.592 119.561 120.200 -0.078 0.000 2.398 57 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 57 E C 0.943 177.513 176.600 -0.049 0.000 1.046 57 E CA -0.031 56.342 56.400 -0.045 0.000 0.908 57 E CB 0.771 30.460 29.700 -0.018 0.000 0.963 57 E HN 0.596 nan 8.360 nan 0.000 0.431 58 L N 3.222 124.457 121.223 0.019 0.000 2.131 58 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 58 L C 1.631 178.636 176.870 0.226 0.000 1.092 58 L CA 2.454 57.365 54.840 0.119 0.000 0.759 58 L CB -0.407 41.710 42.059 0.096 0.000 0.903 58 L HN 0.629 nan 8.230 nan 0.000 0.435 59 G N -1.587 107.315 108.800 0.169 0.000 2.985 59 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.209 59 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.209 59 G C 0.466 175.570 174.900 0.341 0.000 1.165 59 G CA 0.345 45.601 45.100 0.260 0.000 0.776 59 G HN 0.365 nan 8.290 nan 0.000 0.541 60 T N 1.134 115.793 114.554 0.175 0.000 2.780 60 T HA 0.395 4.745 4.350 -0.000 0.000 0.294 60 T C -1.099 173.591 174.700 -0.017 0.000 0.949 60 T CA -0.058 62.135 62.100 0.154 0.000 1.074 60 T CB 0.877 69.811 68.868 0.110 0.000 0.910 60 T HN 0.249 nan 8.240 nan 0.000 0.501 61 W N 1.568 122.820 121.300 -0.080 0.000 2.864 61 W HA 0.534 5.194 4.660 -0.000 0.000 0.343 61 W C -0.060 176.392 176.519 -0.112 0.000 1.109 61 W CA -0.885 56.415 57.345 -0.075 0.000 1.192 61 W CB 1.394 30.843 29.460 -0.018 0.000 1.426 61 W HN 0.434 nan 8.180 nan 0.000 0.529 62 Q N 2.142 122.033 119.800 0.152 0.000 2.337 62 Q HA 0.654 4.994 4.340 -0.000 0.000 0.266 62 Q C -0.893 175.153 176.000 0.077 0.000 1.023 62 Q CA -0.977 54.862 55.803 0.060 0.000 0.829 62 Q CB 2.891 31.658 28.738 0.047 0.000 1.306 62 Q HN 0.477 nan 8.270 nan 0.000 0.449 63 M N 1.718 121.272 119.600 -0.077 0.000 2.602 63 M HA 0.503 4.983 4.480 -0.000 0.000 0.312 63 M C -1.730 174.441 176.300 -0.214 0.000 1.181 63 M CA -0.246 55.022 55.300 -0.054 0.000 0.910 63 M CB 1.810 34.374 32.600 -0.060 0.000 1.723 63 M HN 0.663 nan 8.290 nan 0.000 0.459 64 D N 1.062 121.528 120.400 0.109 0.000 2.710 64 D HA 0.472 5.111 4.640 -0.000 0.000 0.276 64 D C -2.007 174.484 176.300 0.319 0.000 1.267 64 D CA -0.220 53.937 54.000 0.262 0.000 0.772 64 D CB 1.944 42.818 40.800 0.124 0.000 1.299 64 D HN 0.729 nan 8.370 nan 0.000 0.421 65 C N 0.374 119.826 119.300 0.255 0.000 2.493 65 C HA 0.932 5.391 4.460 -0.000 0.000 0.326 65 C C -0.070 174.884 174.990 -0.060 0.000 1.200 65 C CA -0.317 58.711 59.018 0.017 0.000 1.739 65 C CB 1.371 29.066 27.740 -0.075 0.000 2.300 65 C HN 0.533 nan 8.230 nan 0.000 0.500 66 T N 0.368 114.791 114.554 -0.218 0.000 2.864 66 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 66 T C -1.711 172.749 174.700 -0.401 0.000 1.166 66 T CA -0.374 61.620 62.100 -0.178 0.000 1.007 66 T CB 0.917 69.727 68.868 -0.096 0.000 1.219 66 T HN 0.791 nan 8.240 nan 0.000 0.506 67 H N 1.057 120.100 119.070 -0.045 0.000 2.572 67 H HA 0.805 5.361 4.556 -0.000 0.000 0.359 67 H C -0.811 174.492 175.328 -0.041 0.000 1.134 67 H CA -0.731 55.294 56.048 -0.039 0.000 1.187 67 H CB 1.697 31.441 29.762 -0.031 0.000 1.597 67 H HN 0.386 nan 8.280 nan 0.000 0.524 68 L N 1.725 122.989 121.223 0.067 0.000 2.543 68 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 68 L C -0.605 176.281 176.870 0.027 0.000 0.945 68 L CA -0.481 54.376 54.840 0.029 0.000 0.869 68 L CB 1.401 43.458 42.059 -0.002 0.000 1.294 68 L HN 0.913 nan 8.230 nan 0.000 0.405 69 E N 3.216 123.431 120.200 0.024 0.000 2.328 69 E HA -0.269 4.080 4.350 -0.000 0.000 0.233 69 E C 0.974 177.587 176.600 0.022 0.000 1.219 69 E CA 0.793 57.203 56.400 0.018 0.000 0.717 69 E CB -1.041 28.666 29.700 0.012 0.000 1.210 69 E HN 1.150 nan 8.360 nan 0.000 0.381 70 G N -0.484 108.337 108.800 0.035 0.000 2.168 70 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.263 70 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.263 70 G C 0.258 175.187 174.900 0.049 0.000 0.977 70 G CA 1.021 46.144 45.100 0.039 0.000 0.659 70 G HN 0.213 nan 8.290 nan 0.000 0.533 71 K N -0.094 120.330 120.400 0.040 0.000 2.098 71 K HA 0.736 5.056 4.320 -0.000 0.000 0.258 71 K C 0.560 177.157 176.600 -0.005 0.000 0.973 71 K CA -0.671 55.626 56.287 0.016 0.000 0.898 71 K CB 0.943 33.439 32.500 -0.006 0.000 1.057 71 K HN 0.206 nan 8.250 nan 0.000 0.447 72 I N 4.334 124.872 120.570 -0.054 0.000 2.304 72 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 72 I C -0.323 175.677 176.117 -0.194 0.000 1.018 72 I CA -0.445 60.746 61.300 -0.181 0.000 1.260 72 I CB 0.605 38.516 38.000 -0.149 0.000 1.390 72 I HN 0.324 nan 8.210 nan 0.000 0.475 73 I N 7.332 127.757 120.570 -0.242 0.000 2.339 73 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 73 I C -0.073 175.912 176.117 -0.220 0.000 0.994 73 I CA -0.462 60.722 61.300 -0.194 0.000 1.191 73 I CB 1.863 39.783 38.000 -0.134 0.000 1.343 73 I HN 0.514 nan 8.210 nan 0.000 0.458 74 I N 7.209 127.610 120.570 -0.281 0.000 2.396 74 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 74 I C -0.889 175.072 176.117 -0.261 0.000 0.999 74 I CA -0.409 60.702 61.300 -0.314 0.000 1.310 74 I CB 1.187 38.856 38.000 -0.552 0.000 1.404 74 I HN 0.248 nan 8.210 nan 0.000 0.496 75 V N 7.067 126.976 119.914 -0.009 0.000 2.638 75 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 75 V C -0.366 175.910 176.094 0.305 0.000 1.052 75 V CA -0.525 61.855 62.300 0.133 0.000 0.885 75 V CB 1.592 33.463 31.823 0.079 0.000 0.999 75 V HN 0.828 nan 8.190 nan 0.000 0.424 76 A N 4.440 127.514 122.820 0.423 0.000 2.355 76 A HA 0.940 5.260 4.320 -0.000 0.000 0.317 76 A C -1.085 176.745 177.584 0.411 0.000 1.094 76 A CA -0.585 51.723 52.037 0.453 0.000 0.764 76 A CB 1.829 21.125 19.000 0.494 0.000 1.230 76 A HN 0.769 nan 8.150 nan 0.000 0.448 77 V N 2.918 123.030 119.914 0.329 0.000 2.531 77 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 77 V C 0.010 175.992 176.094 -0.187 0.000 1.034 77 V CA -0.622 61.733 62.300 0.093 0.000 0.865 77 V CB 1.565 33.391 31.823 0.004 0.000 0.995 77 V HN 0.971 nan 8.190 nan 0.000 0.424 78 H N 3.951 122.509 119.070 -0.853 0.000 3.015 78 H HA 0.183 4.739 4.556 -0.000 0.000 0.268 78 H C 0.777 175.717 175.328 -0.647 0.000 1.113 78 H CA -0.057 55.133 56.048 -1.431 0.000 1.479 78 H CB 1.583 30.280 29.762 -1.774 0.000 1.493 78 H HN 0.548 nan 8.280 nan 0.000 0.486 79 V N 5.345 124.784 119.914 -0.791 0.000 2.332 79 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 79 V C 2.634 178.469 176.094 -0.431 0.000 1.055 79 V CA 2.052 64.078 62.300 -0.457 0.000 1.038 79 V CB -0.996 30.633 31.823 -0.324 0.000 0.651 79 V HN 0.841 nan 8.190 nan 0.000 0.450 80 A N 0.543 122.981 122.820 -0.637 0.000 1.930 80 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 80 A C 2.471 179.948 177.584 -0.180 0.000 1.175 80 A CA 2.253 54.080 52.037 -0.351 0.000 0.627 80 A CB -0.506 18.311 19.000 -0.304 0.000 0.815 80 A HN 0.688 nan 8.150 nan 0.000 0.443 81 S N -2.924 112.727 115.700 -0.082 0.000 2.483 81 S HA 0.400 4.870 4.470 -0.000 0.000 0.221 81 S C 1.509 176.069 174.600 -0.067 0.000 1.030 81 S CA 1.167 59.357 58.200 -0.017 0.000 0.925 81 S CB 0.019 63.233 63.200 0.024 0.000 0.795 81 S HN 1.903 nan 8.310 nan 0.000 0.511 82 G N 0.848 109.586 108.800 -0.103 0.000 2.157 82 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 82 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 82 G C -0.119 174.726 174.900 -0.092 0.000 0.979 82 G CA 0.010 45.045 45.100 -0.108 0.000 0.650 82 G HN 0.614 nan 8.290 nan 0.000 0.529 83 F N 2.145 121.946 119.950 -0.248 0.000 2.538 83 F HA 0.554 5.081 4.527 -0.000 0.000 0.371 83 F C 0.908 176.606 175.800 -0.170 0.000 1.087 83 F CA -0.014 57.828 58.000 -0.264 0.000 1.250 83 F CB 0.353 39.106 39.000 -0.411 0.000 1.110 83 F HN 0.381 nan 8.300 nan 0.000 0.570 84 I N 3.118 123.351 120.570 -0.563 0.000 2.646 84 I HA 0.590 4.760 4.170 -0.000 0.000 0.299 84 I C -1.285 174.713 176.117 -0.199 0.000 1.036 84 I CA -0.740 60.435 61.300 -0.208 0.000 1.074 84 I CB 2.177 40.114 38.000 -0.104 0.000 1.258 84 I HN 0.414 nan 8.210 nan 0.000 0.430 85 E N 4.014 124.328 120.200 0.190 0.000 2.248 85 E HA 0.771 5.121 4.350 -0.000 0.000 0.267 85 E C -1.209 175.615 176.600 0.373 0.000 0.877 85 E CA -0.964 55.623 56.400 0.312 0.000 0.759 85 E CB 2.434 32.404 29.700 0.451 0.000 1.182 85 E HN 0.897 nan 8.360 nan 0.000 0.418 86 A N 2.561 125.554 122.820 0.288 0.000 2.594 86 A HA 0.698 5.018 4.320 -0.000 0.000 0.295 86 A C -1.134 176.493 177.584 0.070 0.000 1.071 86 A CA -0.586 51.536 52.037 0.141 0.000 0.685 86 A CB 2.238 21.274 19.000 0.059 0.000 1.285 86 A HN 0.602 nan 8.150 nan 0.000 0.405 87 E N 0.380 120.513 120.200 -0.112 0.000 2.388 87 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 87 E C -1.877 174.625 176.600 -0.163 0.000 1.019 87 E CA -0.596 55.742 56.400 -0.102 0.000 0.806 87 E CB 2.137 31.783 29.700 -0.091 0.000 1.246 87 E HN 0.520 nan 8.360 nan 0.000 0.443 88 V N 4.520 124.380 119.914 -0.091 0.000 2.498 88 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 88 V C 0.285 176.323 176.094 -0.094 0.000 1.048 88 V CA -0.229 62.016 62.300 -0.093 0.000 0.967 88 V CB 0.619 32.412 31.823 -0.050 0.000 0.988 88 V HN 0.450 nan 8.190 nan 0.000 0.473 89 I N 4.037 124.539 120.570 -0.113 0.000 2.530 89 I HA 0.549 4.719 4.170 -0.000 0.000 0.297 89 I C -1.518 174.563 176.117 -0.060 0.000 1.011 89 I CA -2.298 58.949 61.300 -0.088 0.000 1.107 89 I CB 2.045 39.975 38.000 -0.116 0.000 1.285 89 I HN 0.337 nan 8.210 nan 0.000 0.436 90 P HA -0.154 nan 4.420 nan 0.000 0.215 90 P C -0.198 177.087 177.300 -0.025 0.000 1.153 90 P CA 1.621 64.706 63.100 -0.025 0.000 0.853 90 P CB 0.098 31.788 31.700 -0.016 0.000 0.788 91 Q N -0.931 118.850 119.800 -0.032 0.000 2.418 91 Q HA 0.251 4.591 4.340 -0.000 0.000 0.282 91 Q C -0.684 175.285 176.000 -0.052 0.000 1.044 91 Q CA -0.697 55.087 55.803 -0.031 0.000 0.813 91 Q CB 1.340 30.065 28.738 -0.022 0.000 1.428 91 Q HN -0.048 nan 8.270 nan 0.000 0.402 92 E N 1.467 121.635 120.200 -0.052 0.000 2.888 92 E HA 0.071 4.421 4.350 -0.000 0.000 0.271 92 E C -0.345 176.191 176.600 -0.107 0.000 1.527 92 E CA -0.047 56.298 56.400 -0.092 0.000 1.700 92 E CB -0.045 29.620 29.700 -0.058 0.000 1.410 92 E HN 0.584 nan 8.360 nan 0.000 0.445 93 S N -1.821 113.830 115.700 -0.083 0.000 2.652 93 S HA 0.351 4.820 4.470 -0.000 0.000 0.270 93 S C 1.429 175.984 174.600 -0.075 0.000 1.243 93 S CA -0.451 57.708 58.200 -0.067 0.000 0.999 93 S CB 1.665 64.842 63.200 -0.038 0.000 0.973 93 S HN 0.211 nan 8.310 nan 0.000 0.544 94 G N 0.785 109.554 108.800 -0.052 0.000 2.440 94 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 94 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 94 G C 1.435 176.340 174.900 0.007 0.000 1.154 94 G CA 0.917 46.003 45.100 -0.024 0.000 0.767 94 G HN 0.838 nan 8.290 nan 0.000 0.552 95 R N -0.358 120.144 120.500 0.004 0.000 2.073 95 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 95 R C 2.650 178.968 176.300 0.030 0.000 1.134 95 R CA 1.536 57.647 56.100 0.018 0.000 0.952 95 R CB -0.260 30.044 30.300 0.007 0.000 0.850 95 R HN 0.224 nan 8.270 nan 0.000 0.433 96 Q N -0.119 119.690 119.800 0.014 0.000 2.124 96 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 96 Q C 2.071 178.116 176.000 0.075 0.000 0.977 96 Q CA 2.162 57.980 55.803 0.025 0.000 0.850 96 Q CB -0.392 28.336 28.738 -0.017 0.000 0.901 96 Q HN 0.432 nan 8.270 nan 0.000 0.429 97 T N 1.353 115.943 114.554 0.060 0.000 2.674 97 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 97 T C 1.907 176.735 174.700 0.213 0.000 1.039 97 T CA 1.562 63.754 62.100 0.153 0.000 1.150 97 T CB -0.363 68.551 68.868 0.076 0.000 0.864 97 T HN 0.424 nan 8.240 nan 0.000 0.427 98 A N 1.451 124.355 122.820 0.141 0.000 1.917 98 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 98 A C 2.223 179.872 177.584 0.108 0.000 1.182 98 A CA 1.310 53.422 52.037 0.124 0.000 0.633 98 A CB -0.887 18.166 19.000 0.089 0.000 0.819 98 A HN 0.325 nan 8.150 nan 0.000 0.448 99 L N -1.866 119.420 121.223 0.105 0.000 2.017 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 99 L C 2.278 179.237 176.870 0.148 0.000 1.073 99 L CA 1.767 56.664 54.840 0.096 0.000 0.745 99 L CB -1.390 40.720 42.059 0.084 0.000 0.894 99 L HN 0.509 nan 8.230 nan 0.000 0.432 100 F N -0.555 119.418 119.950 0.037 0.000 2.134 100 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 100 F C 2.413 178.239 175.800 0.043 0.000 1.097 100 F CA 1.312 59.341 58.000 0.048 0.000 1.264 100 F CB -0.399 38.642 39.000 0.069 0.000 1.001 100 F HN -0.008 nan 8.300 nan 0.000 0.479 101 L N -0.369 120.864 121.223 0.017 0.000 2.012 101 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 101 L C 2.469 179.271 176.870 -0.113 0.000 1.073 101 L CA 1.521 56.305 54.840 -0.094 0.000 0.748 101 L CB -0.592 41.493 42.059 0.044 0.000 0.891 101 L HN 0.239 nan 8.230 nan 0.000 0.431 102 L N -0.346 120.858 121.223 -0.032 0.000 2.042 102 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 102 L C 2.652 179.481 176.870 -0.067 0.000 1.076 102 L CA 1.495 56.322 54.840 -0.022 0.000 0.749 102 L CB -0.378 41.675 42.059 -0.009 0.000 0.893 102 L HN 0.281 nan 8.230 nan 0.000 0.432 103 K N -0.386 119.956 120.400 -0.096 0.000 2.002 103 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 103 K C 2.007 178.492 176.600 -0.192 0.000 1.048 103 K CA 1.219 57.437 56.287 -0.115 0.000 0.930 103 K CB -0.345 32.111 32.500 -0.072 0.000 0.714 103 K HN 0.035 nan 8.250 nan 0.000 0.438 104 L N 1.098 122.129 121.223 -0.319 0.000 2.013 104 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 104 L C 2.236 178.960 176.870 -0.242 0.000 1.073 104 L CA 1.997 56.637 54.840 -0.332 0.000 0.753 104 L CB -0.690 41.038 42.059 -0.551 0.000 0.890 104 L HN 0.207 nan 8.230 nan 0.000 0.432 105 A N -1.757 120.942 122.820 -0.201 0.000 2.121 105 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 105 A C 2.348 179.872 177.584 -0.101 0.000 1.154 105 A CA 1.370 53.331 52.037 -0.126 0.000 0.679 105 A CB -0.779 18.188 19.000 -0.055 0.000 0.795 105 A HN 0.595 nan 8.150 nan 0.000 0.458 106 S N -1.347 114.281 115.700 -0.120 0.000 2.561 106 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 106 S C 1.690 176.163 174.600 -0.211 0.000 0.977 106 S CA 0.709 58.841 58.200 -0.113 0.000 0.926 106 S CB -0.074 63.076 63.200 -0.084 0.000 0.769 106 S HN 0.626 nan 8.310 nan 0.000 0.533 107 R N -1.229 119.062 120.500 -0.347 0.000 2.215 107 R HA 0.334 4.674 4.340 -0.000 0.000 0.190 107 R C -0.458 175.435 176.300 -0.679 0.000 0.968 107 R CA 0.159 55.864 56.100 -0.659 0.000 1.122 107 R CB 0.307 29.949 30.300 -1.097 0.000 1.151 107 R HN 0.404 nan 8.270 nan 0.000 0.582 108 W N 1.781 122.996 121.300 -0.142 0.000 2.647 108 W HA 0.387 5.047 4.660 -0.000 0.000 0.353 108 W C -2.181 174.285 176.519 -0.088 0.000 1.080 108 W CA -2.462 54.817 57.345 -0.109 0.000 1.208 108 W CB 0.637 30.017 29.460 -0.133 0.000 1.396 108 W HN -0.169 nan 8.180 nan 0.000 0.573 109 P HA 0.145 nan 4.420 nan 0.000 0.252 109 P C -0.267 177.159 177.300 0.210 0.000 1.727 109 P CA 0.262 63.460 63.100 0.164 0.000 1.134 109 P CB -0.078 31.711 31.700 0.147 0.000 1.876 110 I N 2.112 122.740 120.570 0.095 0.000 2.416 110 I HA 0.039 4.209 4.170 -0.000 0.000 0.288 110 I C 1.162 177.336 176.117 0.095 0.000 1.051 110 I CA 0.441 61.786 61.300 0.076 0.000 1.375 110 I CB 1.216 39.125 38.000 -0.151 0.000 1.407 110 I HN 0.199 nan 8.210 nan 0.000 0.516 111 T N 3.880 118.535 114.554 0.168 0.000 3.038 111 T HA 0.019 4.369 4.350 -0.000 0.000 0.244 111 T C -0.203 174.603 174.700 0.176 0.000 1.016 111 T CA 0.543 62.724 62.100 0.134 0.000 1.098 111 T CB 0.032 68.980 68.868 0.133 0.000 0.954 111 T HN 0.604 nan 8.240 nan 0.000 0.469 112 H N 0.351 119.477 119.070 0.094 0.000 2.877 112 H HA 0.613 5.169 4.556 -0.000 0.000 0.347 112 H C -1.624 173.758 175.328 0.090 0.000 1.042 112 H CA -0.801 55.286 56.048 0.065 0.000 1.276 112 H CB 0.646 30.435 29.762 0.045 0.000 1.681 112 H HN 0.062 nan 8.280 nan 0.000 0.521 113 L N 5.216 126.180 121.223 -0.432 0.000 2.322 113 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 113 L C -1.083 175.431 176.870 -0.593 0.000 1.014 113 L CA -0.886 53.720 54.840 -0.389 0.000 0.815 113 L CB 0.988 42.926 42.059 -0.202 0.000 1.247 113 L HN 0.886 nan 8.230 nan 0.000 0.421 114 H N 2.613 121.368 119.070 -0.526 0.000 2.609 114 H HA 0.595 5.151 4.556 -0.000 0.000 0.344 114 H C -0.820 174.300 175.328 -0.346 0.000 1.040 114 H CA -0.197 55.594 56.048 -0.428 0.000 1.216 114 H CB 1.594 31.201 29.762 -0.259 0.000 1.529 114 H HN 0.670 nan 8.280 nan 0.000 0.519 115 T N 1.278 115.312 114.554 -0.866 0.000 2.812 115 T HA 0.348 4.698 4.350 -0.000 0.000 0.294 115 T C -0.340 174.127 174.700 -0.389 0.000 1.159 115 T CA -0.953 60.761 62.100 -0.643 0.000 1.008 115 T CB 1.418 69.757 68.868 -0.882 0.000 1.289 115 T HN 0.593 nan 8.240 nan 0.000 0.514 116 D N 0.340 120.671 120.400 -0.114 0.000 2.356 116 D HA 0.165 4.804 4.640 -0.000 0.000 0.258 116 D C 0.317 176.780 176.300 0.271 0.000 1.279 116 D CA -0.535 53.526 54.000 0.102 0.000 1.016 116 D CB -0.102 40.788 40.800 0.151 0.000 1.107 116 D HN 0.573 nan 8.370 nan 0.000 0.544 117 N N -1.771 117.058 118.700 0.214 0.000 2.314 117 N HA 0.240 4.980 4.740 -0.000 0.000 0.200 117 N C 0.353 175.949 175.510 0.142 0.000 1.135 117 N CA 0.043 53.182 53.050 0.147 0.000 0.835 117 N CB 0.455 38.968 38.487 0.043 0.000 0.989 117 N HN 0.561 nan 8.380 nan 0.000 0.478 118 G N 0.295 109.242 108.800 0.244 0.000 2.257 118 G HA2 0.087 4.046 3.960 -0.000 0.000 0.235 118 G HA3 0.087 4.046 3.960 -0.000 0.000 0.235 118 G C 1.208 176.135 174.900 0.046 0.000 1.225 118 G CA 0.177 45.356 45.100 0.131 0.000 0.878 118 G HN 0.284 nan 8.290 nan 0.000 0.505 119 A N 3.047 125.856 122.820 -0.018 0.000 1.927 119 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 119 A C 2.414 179.967 177.584 -0.051 0.000 1.185 119 A CA 2.169 54.185 52.037 -0.035 0.000 0.639 119 A CB -0.432 18.544 19.000 -0.039 0.000 0.820 119 A HN 0.874 nan 8.150 nan 0.000 0.451 120 N N -0.596 118.018 118.700 -0.144 0.000 2.120 120 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 120 N C 1.314 176.765 175.510 -0.098 0.000 1.024 120 N CA 1.834 54.763 53.050 -0.201 0.000 0.852 120 N CB -0.853 37.393 38.487 -0.402 0.000 1.003 120 N HN 0.411 nan 8.380 nan 0.000 0.424 121 F N 1.521 121.535 119.950 0.106 0.000 2.367 121 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 121 F C 2.234 178.187 175.800 0.254 0.000 1.094 121 F CA 1.257 59.370 58.000 0.187 0.000 1.409 121 F CB -0.926 38.208 39.000 0.223 0.000 1.064 121 F HN 0.215 nan 8.300 nan 0.000 0.528 122 T N -2.715 111.990 114.554 0.251 0.000 3.163 122 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 122 T C 0.792 175.518 174.700 0.044 0.000 1.056 122 T CA 0.082 62.201 62.100 0.032 0.000 0.947 122 T CB -0.870 67.853 68.868 -0.243 0.000 1.016 122 T HN 0.120 nan 8.240 nan 0.000 0.554 123 S N 0.524 116.275 115.700 0.085 0.000 2.596 123 S HA 0.188 4.658 4.470 -0.000 0.000 0.260 123 S C 1.242 175.881 174.600 0.066 0.000 1.336 123 S CA -0.431 57.799 58.200 0.049 0.000 0.993 123 S CB 1.168 64.388 63.200 0.035 0.000 0.923 123 S HN 0.189 nan 8.310 nan 0.000 0.567 124 Q N 0.393 120.217 119.800 0.040 0.000 2.123 124 Q HA 0.005 4.345 4.340 -0.000 0.000 0.199 124 Q C 2.083 178.118 176.000 0.058 0.000 0.966 124 Q CA 1.948 57.775 55.803 0.040 0.000 0.845 124 Q CB -0.358 28.388 28.738 0.014 0.000 0.907 124 Q HN 0.942 nan 8.270 nan 0.000 0.439 125 E N -1.219 119.014 120.200 0.055 0.000 2.106 125 E HA -0.123 4.226 4.350 -0.000 0.000 0.192 125 E C 1.680 178.340 176.600 0.100 0.000 0.984 125 E CA 1.006 57.444 56.400 0.063 0.000 0.806 125 E CB 0.172 29.898 29.700 0.042 0.000 0.750 125 E HN 0.198 nan 8.360 nan 0.000 0.458 126 V N 1.456 121.443 119.914 0.121 0.000 2.358 126 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 126 V C 2.469 178.675 176.094 0.186 0.000 1.047 126 V CA 1.847 64.246 62.300 0.165 0.000 1.035 126 V CB -0.467 31.484 31.823 0.213 0.000 0.658 126 V HN 0.261 nan 8.190 nan 0.000 0.452 127 K N -0.802 119.706 120.400 0.180 0.000 2.103 127 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 127 K C 2.220 178.959 176.600 0.232 0.000 1.048 127 K CA 1.538 57.943 56.287 0.196 0.000 0.930 127 K CB -0.111 32.478 32.500 0.148 0.000 0.716 127 K HN 0.264 nan 8.250 nan 0.000 0.444 128 M N 0.349 120.072 119.600 0.205 0.000 2.099 128 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 128 M C 2.296 178.830 176.300 0.391 0.000 1.067 128 M CA 1.036 56.505 55.300 0.282 0.000 1.124 128 M CB -0.702 32.001 32.600 0.172 0.000 1.353 128 M HN -0.033 nan 8.290 nan 0.000 0.410 129 V N 0.697 120.768 119.914 0.261 0.000 2.287 129 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 129 V C 2.686 178.944 176.094 0.274 0.000 1.053 129 V CA 2.011 64.459 62.300 0.247 0.000 1.027 129 V CB -1.343 30.572 31.823 0.153 0.000 0.646 129 V HN 0.510 nan 8.190 nan 0.000 0.447 130 A N -0.948 122.013 122.820 0.236 0.000 1.908 130 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 130 A C 1.973 179.691 177.584 0.223 0.000 1.181 130 A CA 2.259 54.413 52.037 0.195 0.000 0.627 130 A CB -0.996 18.115 19.000 0.185 0.000 0.818 130 A HN 0.789 nan 8.150 nan 0.000 0.445 131 W N -1.046 120.334 121.300 0.133 0.000 2.381 131 W HA -0.147 4.513 4.660 -0.000 0.000 0.301 131 W C 2.003 178.604 176.519 0.136 0.000 1.205 131 W CA 1.672 59.088 57.345 0.119 0.000 1.285 131 W CB -0.529 29.003 29.460 0.119 0.000 1.133 131 W HN 0.466 nan 8.180 nan 0.000 0.521 132 W N 0.853 122.087 121.300 -0.111 0.000 2.381 132 W HA -0.149 4.511 4.660 -0.000 0.000 0.301 132 W C 2.098 178.406 176.519 -0.352 0.000 1.205 132 W CA 2.224 59.312 57.345 -0.429 0.000 1.285 132 W CB -0.468 28.966 29.460 -0.044 0.000 1.133 132 W HN -0.208 nan 8.180 nan 0.000 0.521 133 I N 0.515 121.065 120.570 -0.034 0.000 2.353 133 I HA 0.042 4.212 4.170 -0.000 0.000 0.248 133 I C 1.605 177.561 176.117 -0.268 0.000 1.119 133 I CA 1.963 63.156 61.300 -0.179 0.000 1.417 133 I CB -1.679 36.345 38.000 0.040 0.000 1.078 133 I HN 0.259 nan 8.210 nan 0.000 0.421 134 G N 2.271 110.949 108.800 -0.204 0.000 2.683 134 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.234 134 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.234 134 G C -0.296 174.571 174.900 -0.055 0.000 1.135 134 G CA -0.438 44.559 45.100 -0.172 0.000 0.975 134 G HN 0.269 nan 8.290 nan 0.000 0.511 135 I N 0.187 120.762 120.570 0.007 0.000 2.433 135 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 135 I C 0.461 176.627 176.117 0.083 0.000 1.001 135 I CA -0.856 60.471 61.300 0.045 0.000 1.119 135 I CB 1.940 39.962 38.000 0.036 0.000 1.289 135 I HN 0.239 nan 8.210 nan 0.000 0.438 136 E N 6.062 126.329 120.200 0.113 0.000 2.283 136 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 136 E C -1.047 175.639 176.600 0.142 0.000 1.027 136 E CA -0.457 56.031 56.400 0.147 0.000 0.843 136 E CB 1.023 30.819 29.700 0.160 0.000 1.062 136 E HN 0.523 nan 8.360 nan 0.000 0.401 137 Q N 1.551 121.394 119.800 0.072 0.000 2.306 137 Q HA 0.411 4.751 4.340 -0.000 0.000 0.265 137 Q C -0.913 174.975 176.000 -0.187 0.000 1.022 137 Q CA -0.831 54.882 55.803 -0.150 0.000 0.853 137 Q CB 2.080 30.714 28.738 -0.174 0.000 1.327 137 Q HN 0.549 nan 8.270 nan 0.000 0.449 138 S N 0.765 116.205 115.700 -0.433 0.000 2.569 138 S HA 0.815 5.284 4.470 -0.000 0.000 0.280 138 S C -1.143 173.018 174.600 -0.732 0.000 1.111 138 S CA -0.729 57.337 58.200 -0.223 0.000 0.887 138 S CB 1.041 64.442 63.200 0.336 0.000 1.095 138 S HN 0.424 nan 8.310 nan 0.000 0.476 139 F N 0.296 120.255 119.950 0.014 0.000 2.576 139 F HA 0.809 5.336 4.527 -0.000 0.000 0.313 139 F C 1.150 176.942 175.800 -0.014 0.000 1.078 139 F CA 0.321 58.235 58.000 -0.143 0.000 0.921 139 F CB 1.910 40.888 39.000 -0.036 0.000 1.232 139 F HN 1.185 nan 8.300 nan 0.000 0.459 140 G N 0.635 109.495 108.800 0.099 0.000 2.650 140 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.264 140 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.264 140 G C -1.013 174.064 174.900 0.294 0.000 1.263 140 G CA -0.378 44.831 45.100 0.182 0.000 0.960 140 G HN 0.759 nan 8.290 nan 0.000 0.548 141 V N 3.730 123.803 119.914 0.264 0.000 2.432 141 V HA 0.521 4.641 4.120 -0.000 0.000 0.275 141 V C -1.596 174.609 176.094 0.185 0.000 1.043 141 V CA -0.880 61.542 62.300 0.203 0.000 0.925 141 V CB 1.172 33.064 31.823 0.114 0.000 0.985 141 V HN 0.581 nan 8.190 nan 0.000 0.466 142 P HA 0.080 nan 4.420 nan 0.000 0.272 142 P C 0.259 177.544 177.300 -0.025 0.000 1.223 142 P CA -0.173 62.772 63.100 -0.257 0.000 0.784 142 P CB 0.498 31.944 31.700 -0.424 0.000 0.923 143 Y N 1.647 121.892 120.300 -0.091 0.000 2.274 143 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 143 Y C 0.791 176.653 175.900 -0.062 0.000 1.145 143 Y CA 1.222 59.290 58.100 -0.053 0.000 1.203 143 Y CB -0.202 38.227 38.460 -0.052 0.000 0.984 143 Y HN 0.276 nan 8.280 nan 0.000 0.533 144 N N 0.900 119.555 118.700 -0.076 0.000 2.420 144 N HA 0.145 4.885 4.740 -0.000 0.000 0.249 144 N C -2.171 173.262 175.510 -0.129 0.000 1.033 144 N CA -2.370 50.600 53.050 -0.133 0.000 0.944 144 N CB 1.363 39.808 38.487 -0.070 0.000 1.113 144 N HN -0.032 nan 8.380 nan 0.000 0.502 145 P HA -0.170 nan 4.420 nan 0.000 0.213 145 P C -0.234 177.022 177.300 -0.074 0.000 1.170 145 P CA 1.405 64.445 63.100 -0.100 0.000 0.898 145 P CB -0.027 31.612 31.700 -0.103 0.000 0.787 146 Q N -0.549 119.209 119.800 -0.072 0.000 2.474 146 Q HA 0.161 4.501 4.340 -0.000 0.000 0.256 146 Q C 0.776 176.734 176.000 -0.070 0.000 1.048 146 Q CA 0.679 56.446 55.803 -0.060 0.000 0.922 146 Q CB 0.082 28.785 28.738 -0.058 0.000 1.288 146 Q HN 0.153 nan 8.270 nan 0.000 0.484 147 S N -0.457 115.205 115.700 -0.063 0.000 2.765 147 S HA -0.242 4.228 4.470 -0.000 0.000 0.266 147 S C -0.155 174.403 174.600 -0.070 0.000 1.302 147 S CA 1.276 59.430 58.200 -0.076 0.000 1.274 147 S CB -1.335 61.806 63.200 -0.099 0.000 1.559 147 S HN 0.974 nan 8.310 nan 0.000 0.658 148 Q N 1.438 121.209 119.800 -0.049 0.000 2.296 148 Q HA 0.560 4.900 4.340 -0.000 0.000 0.257 148 Q C 1.056 177.062 176.000 0.010 0.000 0.942 148 Q CA 1.052 56.845 55.803 -0.018 0.000 0.939 148 Q CB 0.635 29.366 28.738 -0.013 0.000 1.198 148 Q HN 1.598 nan 8.270 nan 0.000 0.429 149 G N 2.445 111.268 108.800 0.038 0.000 2.132 149 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 149 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 149 G C 0.419 175.346 174.900 0.045 0.000 0.989 149 G CA 0.121 45.249 45.100 0.048 0.000 0.676 149 G HN 0.579 nan 8.290 nan 0.000 0.522 150 V N 0.405 120.338 119.914 0.032 0.000 2.283 150 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 150 V C 2.962 179.088 176.094 0.053 0.000 1.039 150 V CA 2.389 64.705 62.300 0.028 0.000 1.016 150 V CB -0.625 31.189 31.823 -0.015 0.000 0.650 150 V HN 0.496 nan 8.190 nan 0.000 0.449 151 V N -0.023 119.923 119.914 0.054 0.000 2.287 151 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 151 V C 2.378 178.521 176.094 0.080 0.000 1.053 151 V CA 2.189 64.529 62.300 0.067 0.000 1.027 151 V CB -1.088 30.772 31.823 0.062 0.000 0.646 151 V HN 0.508 nan 8.190 nan 0.000 0.447 152 E N 1.160 121.413 120.200 0.087 0.000 2.058 152 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 152 E C 2.319 179.018 176.600 0.166 0.000 0.997 152 E CA 1.673 58.141 56.400 0.113 0.000 0.801 152 E CB -0.743 29.024 29.700 0.113 0.000 0.746 152 E HN 0.609 nan 8.360 nan 0.000 0.450 153 A N 0.774 123.668 122.820 0.124 0.000 1.877 153 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 153 A C 2.106 179.765 177.584 0.126 0.000 1.186 153 A CA 1.675 53.769 52.037 0.096 0.000 0.620 153 A CB -0.431 18.633 19.000 0.106 0.000 0.822 153 A HN 0.128 nan 8.150 nan 0.000 0.443 154 M N 0.254 119.965 119.600 0.184 0.000 2.106 154 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 154 M C 1.753 178.120 176.300 0.112 0.000 1.068 154 M CA 1.409 56.827 55.300 0.195 0.000 1.100 154 M CB -1.787 30.879 32.600 0.110 0.000 1.351 154 M HN 0.431 nan 8.290 nan 0.000 0.404 155 N N -0.018 118.715 118.700 0.053 0.000 2.060 155 N HA -0.199 4.541 4.740 -0.000 0.000 0.195 155 N C 1.635 177.073 175.510 -0.120 0.000 1.028 155 N CA 1.335 54.360 53.050 -0.043 0.000 0.861 155 N CB -0.659 37.773 38.487 -0.091 0.000 1.029 155 N HN 0.539 nan 8.380 nan 0.000 0.428 156 H N -0.214 118.804 119.070 -0.086 0.000 2.326 156 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 156 H C 1.812 177.059 175.328 -0.135 0.000 1.081 156 H CA 1.114 57.075 56.048 -0.145 0.000 1.334 156 H CB -0.261 29.358 29.762 -0.240 0.000 1.385 156 H HN 0.422 nan 8.280 nan 0.000 0.504 157 H N 0.436 119.577 119.070 0.117 0.000 2.352 157 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 157 H C 2.521 177.863 175.328 0.023 0.000 1.097 157 H CA 1.010 57.089 56.048 0.052 0.000 1.311 157 H CB -0.519 29.260 29.762 0.027 0.000 1.377 157 H HN 0.193 nan 8.280 nan 0.000 0.504 158 L N 1.524 122.821 121.223 0.123 0.000 2.012 158 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 158 L C 2.187 179.076 176.870 0.031 0.000 1.073 158 L CA 1.803 56.677 54.840 0.057 0.000 0.748 158 L CB -0.421 41.655 42.059 0.028 0.000 0.891 158 L HN 0.006 nan 8.230 nan 0.000 0.431 159 K N -0.697 119.706 120.400 0.005 0.000 2.057 159 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 159 K C 1.873 178.481 176.600 0.014 0.000 1.049 159 K CA 1.413 57.696 56.287 -0.007 0.000 0.931 159 K CB -0.256 32.215 32.500 -0.047 0.000 0.714 159 K HN 0.371 nan 8.250 nan 0.000 0.440 160 N N 0.996 119.716 118.700 0.034 0.000 2.149 160 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 160 N C 1.815 177.335 175.510 0.017 0.000 1.019 160 N CA 1.201 54.272 53.050 0.034 0.000 0.857 160 N CB -0.254 38.272 38.487 0.065 0.000 0.997 160 N HN 0.158 nan 8.380 nan 0.000 0.426 161 Q N 0.833 120.654 119.800 0.034 0.000 2.079 161 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 161 Q C 1.907 177.919 176.000 0.020 0.000 0.974 161 Q CA 0.926 56.744 55.803 0.025 0.000 0.840 161 Q CB -0.266 28.501 28.738 0.049 0.000 0.898 161 Q HN 0.292 nan 8.270 nan 0.000 0.430 162 I N 0.223 120.808 120.570 0.025 0.000 2.194 162 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 162 I C 2.309 178.433 176.117 0.011 0.000 1.093 162 I CA 1.686 63.000 61.300 0.024 0.000 1.355 162 I CB -1.464 36.545 38.000 0.016 0.000 1.046 162 I HN 0.304 nan 8.210 nan 0.000 0.413 163 S N 1.201 116.900 115.700 -0.001 0.000 2.356 163 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 163 S C 2.153 176.732 174.600 -0.036 0.000 1.032 163 S CA 1.252 59.445 58.200 -0.012 0.000 1.005 163 S CB -0.163 63.031 63.200 -0.011 0.000 0.867 163 S HN 0.413 nan 8.310 nan 0.000 0.449 164 R N 0.789 121.235 120.500 -0.089 0.000 2.193 164 R HA 0.077 4.417 4.340 -0.000 0.000 0.229 164 R C 2.012 178.261 176.300 -0.085 0.000 1.110 164 R CA 1.527 57.494 56.100 -0.222 0.000 0.988 164 R CB -0.447 29.545 30.300 -0.514 0.000 0.871 164 R HN 0.736 nan 8.270 nan 0.000 0.458 165 I N -2.962 117.617 120.570 0.015 0.000 4.147 165 I HA 0.259 4.429 4.170 -0.000 0.000 0.329 165 I C 1.566 177.719 176.117 0.060 0.000 1.424 165 I CA -0.323 61.031 61.300 0.090 0.000 1.127 165 I CB 0.390 38.467 38.000 0.128 0.000 1.128 165 I HN -0.217 nan 8.210 nan 0.000 0.417 166 R N 2.883 123.406 120.500 0.037 0.000 2.119 166 R HA -0.210 4.130 4.340 -0.000 0.000 0.246 166 R C 1.484 177.803 176.300 0.031 0.000 1.146 166 R CA 2.545 58.663 56.100 0.030 0.000 0.962 166 R CB -0.507 29.805 30.300 0.020 0.000 0.863 166 R HN 0.578 nan 8.270 nan 0.000 0.442 167 E N -0.010 120.210 120.200 0.034 0.000 2.516 167 E HA -0.072 4.278 4.350 -0.000 0.000 0.199 167 E C 1.246 177.862 176.600 0.027 0.000 1.069 167 E CA 0.559 56.976 56.400 0.029 0.000 0.876 167 E CB -0.079 29.639 29.700 0.030 0.000 0.843 167 E HN 0.510 nan 8.360 nan 0.000 0.530 168 Q N -0.007 119.813 119.800 0.033 0.000 2.425 168 Q HA 0.344 4.684 4.340 -0.000 0.000 0.204 168 Q C 0.035 176.049 176.000 0.024 0.000 0.933 168 Q CA 0.466 56.285 55.803 0.026 0.000 0.939 168 Q CB 0.626 29.383 28.738 0.032 0.000 1.044 168 Q HN 0.241 nan 8.270 nan 0.000 0.513 169 A N -0.178 122.657 122.820 0.025 0.000 2.604 169 A HA 0.394 4.714 4.320 -0.000 0.000 0.295 169 A C -0.545 177.050 177.584 0.019 0.000 1.067 169 A CA -0.788 51.262 52.037 0.022 0.000 0.683 169 A CB 0.979 19.995 19.000 0.027 0.000 1.281 169 A HN -0.070 nan 8.150 nan 0.000 0.407 170 N N 0.480 119.190 118.700 0.016 0.000 2.124 170 N HA 0.002 4.742 4.740 -0.000 0.000 0.189 170 N C 1.035 176.554 175.510 0.014 0.000 1.050 170 N CA 1.975 55.033 53.050 0.014 0.000 0.848 170 N CB -0.798 37.696 38.487 0.011 0.000 1.027 170 N HN 0.920 nan 8.380 nan 0.000 0.435 171 T N 0.025 114.587 114.554 0.013 0.000 2.903 171 T HA 0.169 4.519 4.350 -0.000 0.000 0.314 171 T C 1.718 176.426 174.700 0.013 0.000 1.078 171 T CA -0.269 61.838 62.100 0.012 0.000 1.114 171 T CB 0.837 69.712 68.868 0.011 0.000 0.987 171 T HN 0.034 nan 8.240 nan 0.000 0.548 172 I N 0.814 121.390 120.570 0.010 0.000 2.500 172 I HA -0.092 4.078 4.170 -0.000 0.000 0.252 172 I C 2.459 178.581 176.117 0.008 0.000 1.142 172 I CA 0.979 62.284 61.300 0.008 0.000 1.451 172 I CB -0.377 37.624 38.000 0.002 0.000 1.093 172 I HN 0.730 nan 8.210 nan 0.000 0.430 173 E N 0.622 120.826 120.200 0.006 0.000 2.086 173 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 173 E C 2.054 178.667 176.600 0.021 0.000 1.012 173 E CA 2.234 58.639 56.400 0.008 0.000 0.812 173 E CB -0.447 29.258 29.700 0.008 0.000 0.743 173 E HN 0.364 nan 8.360 nan 0.000 0.453 174 T N 0.289 114.857 114.554 0.023 0.000 2.732 174 T HA -0.081 4.269 4.350 -0.000 0.000 0.261 174 T C 1.863 176.587 174.700 0.041 0.000 1.040 174 T CA 0.858 62.977 62.100 0.032 0.000 1.145 174 T CB -0.284 68.601 68.868 0.027 0.000 0.866 174 T HN 0.020 nan 8.240 nan 0.000 0.427 175 I N 1.184 121.776 120.570 0.036 0.000 2.361 175 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 175 I C 2.249 178.396 176.117 0.051 0.000 1.133 175 I CA 0.811 62.138 61.300 0.045 0.000 1.413 175 I CB -0.337 37.684 38.000 0.035 0.000 1.073 175 I HN 0.030 nan 8.210 nan 0.000 0.424 176 V N 0.400 120.337 119.914 0.039 0.000 2.233 176 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 176 V C 2.450 178.581 176.094 0.063 0.000 1.050 176 V CA 2.184 64.507 62.300 0.038 0.000 1.010 176 V CB -0.644 31.189 31.823 0.016 0.000 0.637 176 V HN 0.370 nan 8.190 nan 0.000 0.444 177 L N -1.197 120.068 121.223 0.070 0.000 2.079 177 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 177 L C 2.522 179.469 176.870 0.128 0.000 1.081 177 L CA 1.808 56.707 54.840 0.098 0.000 0.752 177 L CB -0.537 41.575 42.059 0.089 0.000 0.896 177 L HN 0.339 nan 8.230 nan 0.000 0.433 178 M N -0.704 118.967 119.600 0.117 0.000 2.132 178 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 178 M C 2.545 178.962 176.300 0.195 0.000 1.065 178 M CA 1.790 57.184 55.300 0.157 0.000 1.122 178 M CB -0.469 32.208 32.600 0.128 0.000 1.365 178 M HN 0.305 nan 8.290 nan 0.000 0.411 179 A N -0.086 122.815 122.820 0.136 0.000 1.902 179 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 179 A C 2.245 179.887 177.584 0.096 0.000 1.181 179 A CA 1.581 53.686 52.037 0.113 0.000 0.623 179 A CB -1.014 18.030 19.000 0.073 0.000 0.818 179 A HN 0.288 nan 8.150 nan 0.000 0.443 180 V N -0.315 119.652 119.914 0.089 0.000 2.287 180 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 180 V C 2.476 178.603 176.094 0.055 0.000 1.053 180 V CA 2.597 64.921 62.300 0.040 0.000 1.027 180 V CB -1.082 30.773 31.823 0.053 0.000 0.646 180 V HN 0.869 nan 8.190 nan 0.000 0.447 181 H N -0.426 118.697 119.070 0.088 0.000 2.319 181 H HA -0.232 4.324 4.556 -0.000 0.000 0.297 181 H C 2.263 177.676 175.328 0.142 0.000 1.097 181 H CA 2.576 58.729 56.048 0.175 0.000 1.285 181 H CB -0.533 29.322 29.762 0.155 0.000 1.368 181 H HN 0.452 nan 8.280 nan 0.000 0.495 182 C N 0.254 119.611 119.300 0.094 0.000 2.432 182 C HA -0.157 4.302 4.460 -0.000 0.000 0.277 182 C C 2.899 177.860 174.990 -0.048 0.000 1.249 182 C CA 1.324 60.363 59.018 0.034 0.000 1.725 182 C CB -0.994 26.841 27.740 0.158 0.000 2.028 182 C HN 0.649 nan 8.230 nan 0.000 0.477 183 M N 0.733 120.297 119.600 -0.060 0.000 2.175 183 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 183 M C 1.708 177.880 176.300 -0.213 0.000 1.063 183 M CA 1.398 56.631 55.300 -0.112 0.000 1.119 183 M CB -0.545 31.994 32.600 -0.103 0.000 1.377 183 M HN 0.431 nan 8.290 nan 0.000 0.415 184 N N -0.406 118.101 118.700 -0.321 0.000 2.376 184 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 184 N C 1.043 176.188 175.510 -0.609 0.000 1.024 184 N CA 1.168 53.895 53.050 -0.539 0.000 0.893 184 N CB 0.131 38.141 38.487 -0.795 0.000 0.980 184 N HN 0.262 nan 8.380 nan 0.000 0.439 185 F N 0.135 119.935 119.950 -0.251 0.000 2.752 185 F HA 0.307 4.834 4.527 -0.000 0.000 0.310 185 F C 1.435 177.100 175.800 -0.224 0.000 1.097 185 F CA 0.151 57.992 58.000 -0.265 0.000 1.238 185 F CB 0.654 39.373 39.000 -0.469 0.000 1.061 185 F HN -0.192 nan 8.300 nan 0.000 0.591 186 K N 0.262 120.633 120.400 -0.050 0.000 2.402 186 K HA 0.282 4.602 4.320 -0.000 0.000 0.203 186 K C 0.210 176.818 176.600 0.012 0.000 1.077 186 K CA 0.050 56.329 56.287 -0.014 0.000 1.051 186 K CB 0.701 33.197 32.500 -0.005 0.000 0.907 186 K HN 0.128 nan 8.250 nan 0.000 0.554 187 R N 1.617 122.101 120.500 -0.027 0.000 2.254 187 R HA 0.299 4.639 4.340 -0.000 0.000 0.318 187 R C -0.098 176.177 176.300 -0.041 0.000 1.031 187 R CA -0.239 55.845 56.100 -0.027 0.000 0.905 187 R CB 1.309 31.572 30.300 -0.062 0.000 1.050 187 R HN -0.053 nan 8.270 nan 0.000 0.456 188 R N 1.458 121.943 120.500 -0.024 0.000 2.621 188 R HA 0.600 4.940 4.340 -0.000 0.000 0.292 188 R C -0.667 175.609 176.300 -0.040 0.000 0.969 188 R CA -0.298 55.773 56.100 -0.048 0.000 0.887 188 R CB 1.867 32.135 30.300 -0.053 0.000 1.180 188 R HN 0.843 nan 8.270 nan 0.000 0.450 189 G N 1.100 109.866 108.800 -0.056 0.000 2.452 189 G HA2 0.404 4.364 3.960 -0.000 0.000 0.224 189 G HA3 0.404 4.364 3.960 -0.000 0.000 0.224 189 G C -0.150 174.718 174.900 -0.053 0.000 1.208 189 G CA 0.047 45.120 45.100 -0.045 0.000 0.946 189 G HN 1.125 nan 8.290 nan 0.000 0.481 190 G N -0.971 107.800 108.800 -0.048 0.000 2.645 190 G HA2 0.114 4.074 3.960 -0.000 0.000 0.239 190 G HA3 0.114 4.074 3.960 -0.000 0.000 0.239 190 G C 1.050 175.925 174.900 -0.042 0.000 1.331 190 G CA 0.647 45.717 45.100 -0.050 0.000 0.890 190 G HN 1.883 nan 8.290 nan 0.000 0.572 191 I N 1.137 121.682 120.570 -0.042 0.000 2.142 191 I HA 0.148 4.318 4.170 -0.000 0.000 0.240 191 I C 2.572 178.670 176.117 -0.032 0.000 1.078 191 I CA 3.078 64.357 61.300 -0.034 0.000 1.343 191 I CB -0.702 37.278 38.000 -0.034 0.000 1.046 191 I HN 1.117 nan 8.210 nan 0.000 0.405 192 G N -0.456 108.321 108.800 -0.039 0.000 3.609 192 G HA2 0.057 4.017 3.960 -0.000 0.000 0.280 192 G HA3 0.057 4.017 3.960 -0.000 0.000 0.280 192 G C -0.036 174.836 174.900 -0.048 0.000 1.155 192 G CA 0.058 45.135 45.100 -0.037 0.000 0.876 192 G HN 0.407 nan 8.290 nan 0.000 0.535 193 D N 0.660 121.030 120.400 -0.049 0.000 2.755 193 D HA -0.168 4.472 4.640 -0.000 0.000 0.227 193 D C 0.805 177.038 176.300 -0.111 0.000 1.211 193 D CA 1.183 55.145 54.000 -0.063 0.000 0.663 193 D CB -0.998 39.777 40.800 -0.042 0.000 0.983 193 D HN 0.637 nan 8.370 nan 0.000 0.407 194 M N -2.439 117.099 119.600 -0.104 0.000 2.690 194 M HA 0.514 4.994 4.480 -0.000 0.000 0.302 194 M C 0.529 176.763 176.300 -0.110 0.000 1.234 194 M CA -0.998 54.225 55.300 -0.128 0.000 0.853 194 M CB 1.974 34.514 32.600 -0.101 0.000 1.748 194 M HN -0.063 nan 8.290 nan 0.000 0.469 195 T N -2.365 112.123 114.554 -0.110 0.000 2.882 195 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 195 T C -2.218 172.419 174.700 -0.105 0.000 1.014 195 T CA -1.342 60.696 62.100 -0.102 0.000 1.049 195 T CB 0.667 69.483 68.868 -0.086 0.000 1.001 195 T HN 0.485 nan 8.240 nan 0.000 0.525 196 P HA -0.151 nan 4.420 nan 0.000 0.216 196 P C 1.962 179.253 177.300 -0.014 0.000 1.153 196 P CA 1.292 64.348 63.100 -0.073 0.000 0.858 196 P CB -0.153 31.483 31.700 -0.107 0.000 0.789 197 S N -0.590 115.073 115.700 -0.062 0.000 2.359 197 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 197 S C 1.862 176.400 174.600 -0.102 0.000 1.039 197 S CA 1.729 59.875 58.200 -0.091 0.000 1.042 197 S CB -0.854 62.097 63.200 -0.416 0.000 0.915 197 S HN 0.181 nan 8.310 nan 0.000 0.439 198 E N 0.356 120.516 120.200 -0.066 0.000 2.058 198 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 198 E C 2.493 179.047 176.600 -0.076 0.000 0.997 198 E CA 1.090 57.462 56.400 -0.045 0.000 0.801 198 E CB -0.222 29.453 29.700 -0.041 0.000 0.746 198 E HN 0.431 nan 8.360 nan 0.000 0.450 199 R N 0.548 120.994 120.500 -0.090 0.000 2.081 199 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 199 R C 2.478 178.697 176.300 -0.135 0.000 1.131 199 R CA 1.078 57.121 56.100 -0.094 0.000 0.960 199 R CB -0.249 30.001 30.300 -0.083 0.000 0.856 199 R HN 0.133 nan 8.270 nan 0.000 0.436 200 L N 0.805 121.894 121.223 -0.223 0.000 1.994 200 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 200 L C 1.967 178.653 176.870 -0.307 0.000 1.071 200 L CA 1.652 56.245 54.840 -0.411 0.000 0.745 200 L CB -0.525 41.059 42.059 -0.791 0.000 0.892 200 L HN 0.116 nan 8.230 nan 0.000 0.431 201 I N 0.364 120.806 120.570 -0.213 0.000 2.208 201 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 201 I C 2.346 178.428 176.117 -0.059 0.000 1.097 201 I CA 1.716 62.967 61.300 -0.082 0.000 1.363 201 I CB -0.735 37.256 38.000 -0.014 0.000 1.051 201 I HN 0.457 nan 8.210 nan 0.000 0.413 202 N N -0.225 118.436 118.700 -0.065 0.000 2.188 202 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 202 N C 1.883 177.366 175.510 -0.044 0.000 1.018 202 N CA 1.332 54.356 53.050 -0.044 0.000 0.858 202 N CB -0.054 38.408 38.487 -0.042 0.000 0.989 202 N HN 0.242 nan 8.380 nan 0.000 0.426 203 M N -0.371 119.190 119.600 -0.065 0.000 2.132 203 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 203 M C 1.824 178.103 176.300 -0.034 0.000 1.065 203 M CA 1.126 56.398 55.300 -0.047 0.000 1.122 203 M CB -0.276 32.296 32.600 -0.047 0.000 1.365 203 M HN 0.212 nan 8.290 nan 0.000 0.411 204 I N -0.163 120.377 120.570 -0.050 0.000 2.286 204 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 204 I C 2.193 178.310 176.117 -0.001 0.000 1.115 204 I CA 1.373 62.665 61.300 -0.014 0.000 1.392 204 I CB -0.626 37.378 38.000 0.007 0.000 1.065 204 I HN 0.334 nan 8.210 nan 0.000 0.418 205 T N -0.440 114.110 114.554 -0.007 0.000 2.821 205 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 205 T C 1.125 175.823 174.700 -0.004 0.000 1.046 205 T CA 1.429 63.528 62.100 -0.002 0.000 1.139 205 T CB -0.464 68.402 68.868 -0.003 0.000 0.871 205 T HN 0.543 nan 8.240 nan 0.000 0.454 206 T N 0.000 114.549 114.554 -0.008 0.000 3.816 206 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 206 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 206 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658