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_V 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 0.747 121.964 121.223 -0.009 0.000 2.395 2 L HA 0.218 4.558 4.340 -0.000 0.000 0.218 2 L C 2.169 179.024 176.870 -0.024 0.000 1.130 2 L CA 1.864 56.692 54.840 -0.020 0.000 0.826 2 L CB -0.715 41.334 42.059 -0.018 0.000 0.941 2 L HN 0.898 nan 8.230 nan 0.000 0.451 3 E N 2.352 122.545 120.200 -0.012 0.000 2.273 3 E HA -0.235 4.114 4.350 -0.000 0.000 0.198 3 E C 2.012 178.601 176.600 -0.018 0.000 1.002 3 E CA 2.019 58.414 56.400 -0.008 0.000 0.828 3 E CB -0.666 29.038 29.700 0.007 0.000 0.747 3 E HN 0.774 nan 8.360 nan 0.000 0.491 4 K N -1.390 118.993 120.400 -0.029 0.000 2.352 4 K HA 0.250 4.570 4.320 -0.000 0.000 0.194 4 K C 1.914 178.413 176.600 -0.168 0.000 1.038 4 K CA 0.327 56.576 56.287 -0.064 0.000 1.023 4 K CB 0.304 32.804 32.500 0.001 0.000 0.840 4 K HN 0.241 nan 8.250 nan 0.000 0.519 5 I N 2.253 122.752 120.570 -0.118 0.000 2.163 5 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 5 I C 2.309 178.329 176.117 -0.161 0.000 1.081 5 I CA 1.525 62.746 61.300 -0.131 0.000 1.353 5 I CB -0.239 37.714 38.000 -0.078 0.000 1.054 5 I HN 0.099 nan 8.210 nan 0.000 0.407 6 E N 0.351 120.477 120.200 -0.122 0.000 2.048 6 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 6 E C -0.012 176.494 176.600 -0.157 0.000 1.021 6 E CA 2.189 58.523 56.400 -0.109 0.000 0.825 6 E CB -1.880 27.779 29.700 -0.069 0.000 0.756 6 E HN 0.383 nan 8.360 nan 0.000 0.454 7 P HA -0.094 nan 4.420 nan 0.000 0.217 7 P C 1.243 178.218 177.300 -0.541 0.000 1.150 7 P CA 1.925 64.862 63.100 -0.273 0.000 0.832 7 P CB -0.129 31.431 31.700 -0.234 0.000 0.787 8 A N 0.659 122.989 122.820 -0.816 0.000 1.902 8 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 8 A C 2.244 179.682 177.584 -0.244 0.000 1.181 8 A CA 1.852 53.408 52.037 -0.802 0.000 0.623 8 A CB -1.313 17.337 19.000 -0.583 0.000 0.818 8 A HN 0.358 nan 8.150 nan 0.000 0.443 9 Q N -0.616 119.078 119.800 -0.176 0.000 2.245 9 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 9 Q C 1.786 177.758 176.000 -0.046 0.000 0.955 9 Q CA 1.339 57.097 55.803 -0.075 0.000 0.870 9 Q CB -0.390 28.298 28.738 -0.083 0.000 0.945 9 Q HN 0.705 nan 8.270 nan 0.000 0.461 10 E N 2.130 122.284 120.200 -0.077 0.000 2.058 10 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 10 E C 1.920 178.491 176.600 -0.048 0.000 0.997 10 E CA 1.753 58.116 56.400 -0.062 0.000 0.801 10 E CB -0.090 29.578 29.700 -0.053 0.000 0.746 10 E HN 0.455 nan 8.360 nan 0.000 0.450 11 E N -0.698 119.520 120.200 0.029 0.000 2.085 11 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 11 E C 1.980 178.643 176.600 0.105 0.000 0.994 11 E CA 1.882 58.386 56.400 0.173 0.000 0.801 11 E CB -0.413 29.562 29.700 0.459 0.000 0.743 11 E HN 0.600 nan 8.360 nan 0.000 0.453 12 H N -0.265 118.802 119.070 -0.004 0.000 2.363 12 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 12 H C 1.805 176.938 175.328 -0.326 0.000 1.074 12 H CA 1.735 57.740 56.048 -0.071 0.000 1.354 12 H CB 0.152 29.893 29.762 -0.036 0.000 1.397 12 H HN 0.238 nan 8.280 nan 0.000 0.516 13 E N 0.117 120.232 120.200 -0.142 0.000 2.160 13 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 13 E C 1.997 178.366 176.600 -0.385 0.000 0.991 13 E CA 1.067 57.308 56.400 -0.265 0.000 0.810 13 E CB 0.105 29.733 29.700 -0.119 0.000 0.742 13 E HN 0.415 nan 8.360 nan 0.000 0.466 14 K N -0.695 119.463 120.400 -0.403 0.000 2.067 14 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 14 K C 1.090 177.376 176.600 -0.524 0.000 1.048 14 K CA 1.096 57.047 56.287 -0.561 0.000 0.954 14 K CB 0.227 32.182 32.500 -0.908 0.000 0.737 14 K HN 0.119 nan 8.250 nan 0.000 0.444 15 Y N -1.930 118.326 120.300 -0.073 0.000 2.430 15 Y HA 0.223 4.773 4.550 -0.000 0.000 0.254 15 Y C -0.193 175.700 175.900 -0.011 0.000 1.088 15 Y CA -0.349 57.764 58.100 0.022 0.000 1.267 15 Y CB 0.448 38.957 38.460 0.081 0.000 1.204 15 Y HN 0.087 nan 8.280 nan 0.000 0.515 16 H N -0.274 118.650 119.070 -0.243 0.000 2.839 16 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 16 H C -0.072 175.044 175.328 -0.354 0.000 1.224 16 H CA 0.503 56.107 56.048 -0.740 0.000 1.144 16 H CB -1.643 27.904 29.762 -0.357 0.000 1.372 16 H HN 0.182 nan 8.280 nan 0.000 0.408 17 S N 2.066 117.755 115.700 -0.019 0.000 2.593 17 S HA -0.016 4.454 4.470 -0.000 0.000 0.300 17 S C 1.266 176.007 174.600 0.234 0.000 1.267 17 S CA 0.254 58.547 58.200 0.155 0.000 1.065 17 S CB 0.683 64.025 63.200 0.237 0.000 0.807 17 S HN 0.574 nan 8.310 nan 0.000 0.499 18 N N 2.258 121.064 118.700 0.177 0.000 2.294 18 N HA 0.084 4.824 4.740 -0.000 0.000 0.248 18 N C 1.112 176.726 175.510 0.173 0.000 1.300 18 N CA -0.599 52.558 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 0.502 120.495 119.914 0.132 0.000 2.233 19 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 19 V C 2.343 178.503 176.094 0.109 0.000 1.050 19 V CA 2.089 64.455 62.300 0.111 0.000 1.010 19 V CB -0.859 31.009 31.823 0.076 0.000 0.637 19 V HN 0.666 nan 8.190 nan 0.000 0.444 20 K N -0.273 120.177 120.400 0.084 0.000 2.152 20 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 20 K C 2.163 178.824 176.600 0.103 0.000 1.048 20 K CA 1.761 58.094 56.287 0.077 0.000 0.933 20 K CB -0.153 32.370 32.500 0.039 0.000 0.721 20 K HN 0.504 nan 8.250 nan 0.000 0.447 21 E N 1.453 121.716 120.200 0.105 0.000 2.046 21 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 21 E C 1.820 178.532 176.600 0.188 0.000 0.982 21 E CA 1.029 57.503 56.400 0.124 0.000 0.800 21 E CB -0.248 29.511 29.700 0.099 0.000 0.756 21 E HN 0.170 nan 8.360 nan 0.000 0.449 22 L N 0.233 121.590 121.223 0.224 0.000 2.012 22 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 22 L C 2.612 179.662 176.870 0.300 0.000 1.073 22 L CA 1.561 56.593 54.840 0.321 0.000 0.748 22 L CB -0.623 41.603 42.059 0.279 0.000 0.891 22 L HN 0.168 nan 8.230 nan 0.000 0.431 23 S N -1.539 114.283 115.700 0.203 0.000 2.365 23 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 23 S C 1.959 176.649 174.600 0.151 0.000 1.039 23 S CA 1.355 59.653 58.200 0.163 0.000 1.033 23 S CB -0.478 62.796 63.200 0.124 0.000 0.887 23 S HN 0.498 nan 8.310 nan 0.000 0.447 24 H N 1.147 120.252 119.070 0.058 0.000 2.326 24 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 24 H C 2.286 177.592 175.328 -0.037 0.000 1.081 24 H CA 1.970 58.027 56.048 0.015 0.000 1.334 24 H CB -0.128 29.637 29.762 0.005 0.000 1.385 24 H HN 0.208 nan 8.280 nan 0.000 0.504 25 K N 0.230 120.612 120.400 -0.030 0.000 2.097 25 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 25 K C 1.427 177.701 176.600 -0.543 0.000 1.049 25 K CA 1.668 57.748 56.287 -0.344 0.000 0.933 25 K CB -0.324 31.882 32.500 -0.489 0.000 0.717 25 K HN 0.220 nan 8.250 nan 0.000 0.442 26 F N -1.371 118.584 119.950 0.007 0.000 2.706 26 F HA 0.342 4.869 4.527 -0.000 0.000 0.308 26 F C 1.219 177.011 175.800 -0.013 0.000 1.095 26 F CA 0.099 58.101 58.000 0.003 0.000 1.244 26 F CB 0.864 39.880 39.000 0.027 0.000 1.063 26 F HN 0.173 nan 8.300 nan 0.000 0.582 27 G N 2.316 111.180 108.800 0.107 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 0.370 175.322 174.900 0.087 0.000 1.010 27 G CA 0.402 45.539 45.100 0.061 0.000 0.736 27 G HN 0.537 nan 8.290 nan 0.000 0.513 28 I N -1.784 118.863 120.570 0.128 0.000 2.581 28 I HA 0.650 4.820 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 -2.668 58.684 61.300 0.088 0.000 1.374 28 I CB 0.900 38.948 38.000 0.079 0.000 1.423 28 I HN -0.127 nan 8.210 nan 0.000 0.549 29 P HA 0.102 nan 4.420 nan 0.000 0.269 29 P C -0.091 177.232 177.300 0.040 0.000 1.209 29 P CA 0.063 63.185 63.100 0.037 0.000 0.776 29 P CB 0.531 32.246 31.700 0.024 0.000 0.876 30 N N 2.055 120.778 118.700 0.039 0.000 2.094 30 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 30 N C 1.435 176.963 175.510 0.031 0.000 1.023 30 N CA 1.535 54.609 53.050 0.040 0.000 0.857 30 N CB -0.490 38.018 38.487 0.035 0.000 1.013 30 N HN 0.269 nan 8.380 nan 0.000 0.426 31 L N 0.028 121.264 121.223 0.022 0.000 2.083 31 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 31 L C 2.133 179.008 176.870 0.008 0.000 1.083 31 L CA 0.987 55.835 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 0.089 120.009 119.914 0.009 0.000 2.358 32 V HA -0.219 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 1.441 63.741 62.300 -0.000 0.000 1.035 32 V CB -1.126 30.697 31.823 -0.000 0.000 0.658 32 V HN 0.433 nan 8.190 nan 0.000 0.452 33 A N 0.364 123.196 122.820 0.021 0.000 1.877 33 A HA -0.265 4.055 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 2.144 54.201 52.037 0.034 0.000 0.620 33 A CB -0.599 18.445 19.000 0.072 0.000 0.822 33 A HN 0.486 nan 8.150 nan 0.000 0.443 34 R N -0.205 120.305 120.500 0.017 0.000 2.091 34 R HA -0.262 4.078 4.340 -0.000 0.000 0.238 34 R C 2.426 178.719 176.300 -0.013 0.000 1.136 34 R CA 2.110 58.216 56.100 0.010 0.000 0.959 34 R CB -0.296 30.013 30.300 0.014 0.000 0.856 34 R HN 0.691 nan 8.270 nan 0.000 0.437 35 Q N 0.691 120.480 119.800 -0.019 0.000 2.119 35 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 35 Q C 1.831 177.793 176.000 -0.063 0.000 0.972 35 Q CA 1.972 57.756 55.803 -0.032 0.000 0.847 35 Q CB -0.403 28.320 28.738 -0.025 0.000 0.903 35 Q HN 0.529 nan 8.270 nan 0.000 0.433 36 I N 0.051 120.569 120.570 -0.085 0.000 2.226 36 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 36 I C 2.064 178.009 176.117 -0.286 0.000 1.100 36 I CA 1.057 62.261 61.300 -0.160 0.000 1.374 36 I CB -0.273 37.637 38.000 -0.150 0.000 1.057 36 I HN 0.144 nan 8.210 nan 0.000 0.413 37 V N 1.122 120.896 119.914 -0.232 0.000 2.379 37 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 37 V C 2.117 178.160 176.094 -0.086 0.000 1.044 37 V CA 1.743 63.911 62.300 -0.219 0.000 1.036 37 V CB -0.802 31.018 31.823 -0.005 0.000 0.664 37 V HN 0.430 nan 8.190 nan 0.000 0.453 38 N N 0.987 119.658 118.700 -0.049 0.000 2.142 38 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 38 N C 1.964 177.463 175.510 -0.018 0.000 1.023 38 N CA 1.770 54.811 53.050 -0.015 0.000 0.852 38 N CB -0.539 37.943 38.487 -0.009 0.000 0.998 38 N HN 0.609 nan 8.380 nan 0.000 0.424 39 S N -0.818 114.857 115.700 -0.043 0.000 2.660 39 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 39 S C 0.891 175.479 174.600 -0.020 0.000 0.966 39 S CA -0.430 57.752 58.200 -0.031 0.000 0.940 39 S CB -0.884 62.291 63.200 -0.041 0.000 0.773 39 S HN 0.317 nan 8.310 nan 0.000 0.535 40 C N 1.600 120.892 119.300 -0.015 0.000 2.369 40 C HA 0.793 5.253 4.460 -0.000 0.000 0.358 40 C C 1.944 176.995 174.990 0.101 0.000 1.274 40 C CA -0.258 58.799 59.018 0.065 0.000 1.935 40 C CB -0.039 27.783 27.740 0.137 0.000 2.431 40 C HN 0.629 nan 8.230 nan 0.000 0.545 41 A N 3.809 126.695 122.820 0.110 0.000 1.917 41 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 41 A C 1.813 179.440 177.584 0.072 0.000 1.182 41 A CA 1.814 53.899 52.037 0.081 0.000 0.633 41 A CB -0.375 18.671 19.000 0.076 0.000 0.819 41 A HN 0.937 nan 8.150 nan 0.000 0.448 42 Q N -1.747 118.107 119.800 0.090 0.000 2.246 42 Q HA 0.277 4.617 4.340 -0.000 0.000 0.202 42 Q C -0.307 175.712 176.000 0.031 0.000 0.883 42 Q CA -0.097 55.716 55.803 0.015 0.000 0.952 42 Q CB 0.333 29.006 28.738 -0.108 0.000 1.078 42 Q HN 0.685 nan 8.270 nan 0.000 0.493 55 N N 0.501 119.147 118.700 -0.089 0.000 2.746 55 N HA 0.745 5.485 4.740 -0.000 0.000 0.250 55 N C -0.809 174.651 175.510 -0.083 0.000 1.146 55 N CA 0.557 53.559 53.050 -0.079 0.000 0.828 55 N CB 1.273 39.724 38.487 -0.060 0.000 1.158 55 N HN 1.182 nan 8.380 nan 0.000 0.519 56 A N 1.211 123.967 122.820 -0.107 0.000 2.504 56 A HA 0.687 5.007 4.320 -0.000 0.000 0.285 56 A C -0.766 176.758 177.584 -0.101 0.000 1.261 56 A CA -0.635 51.340 52.037 -0.104 0.000 0.741 56 A CB 0.674 19.596 19.000 -0.130 0.000 1.327 56 A HN 0.473 nan 8.150 nan 0.000 0.441 57 E N -0.603 119.550 120.200 -0.078 0.000 2.398 57 E HA 0.221 4.571 4.350 -0.000 0.000 0.263 57 E C 0.945 177.516 176.600 -0.049 0.000 1.046 57 E CA -0.020 56.353 56.400 -0.044 0.000 0.908 57 E CB 0.750 30.439 29.700 -0.017 0.000 0.963 57 E HN 0.597 nan 8.360 nan 0.000 0.431 58 L N 3.172 124.406 121.223 0.019 0.000 2.131 58 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 58 L C 1.629 178.635 176.870 0.228 0.000 1.092 58 L CA 2.449 57.360 54.840 0.119 0.000 0.759 58 L CB -0.402 41.715 42.059 0.096 0.000 0.903 58 L HN 0.627 nan 8.230 nan 0.000 0.435 59 G N -1.595 107.307 108.800 0.170 0.000 2.985 59 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.209 59 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.209 59 G C 0.469 175.575 174.900 0.343 0.000 1.165 59 G CA 0.341 45.598 45.100 0.261 0.000 0.776 59 G HN 0.365 nan 8.290 nan 0.000 0.541 60 T N 1.142 115.803 114.554 0.179 0.000 2.780 60 T HA 0.394 4.744 4.350 -0.000 0.000 0.294 60 T C -1.100 173.594 174.700 -0.011 0.000 0.949 60 T CA -0.055 62.140 62.100 0.158 0.000 1.074 60 T CB 0.882 69.816 68.868 0.110 0.000 0.910 60 T HN 0.248 nan 8.240 nan 0.000 0.501 61 W N 1.563 122.818 121.300 -0.075 0.000 2.864 61 W HA 0.528 5.188 4.660 -0.000 0.000 0.343 61 W C -0.066 176.387 176.519 -0.109 0.000 1.109 61 W CA -0.890 56.412 57.345 -0.071 0.000 1.192 61 W CB 1.379 30.830 29.460 -0.015 0.000 1.426 61 W HN 0.432 nan 8.180 nan 0.000 0.529 62 Q N 3.062 122.953 119.800 0.151 0.000 2.333 62 Q HA 0.596 4.936 4.340 -0.000 0.000 0.267 62 Q C -0.312 175.733 176.000 0.075 0.000 1.012 62 Q CA -0.923 54.916 55.803 0.060 0.000 0.824 62 Q CB 2.529 31.295 28.738 0.047 0.000 1.290 62 Q HN 0.540 nan 8.270 nan 0.000 0.449 63 M N 1.067 120.620 119.600 -0.078 0.000 2.662 63 M HA 0.728 5.208 4.480 -0.000 0.000 0.310 63 M C -1.734 174.429 176.300 -0.228 0.000 1.204 63 M CA -0.359 54.911 55.300 -0.050 0.000 0.891 63 M CB 2.457 35.142 32.600 0.141 0.000 1.732 63 M HN 0.611 nan 8.290 nan 0.000 0.467 64 D N 0.815 121.276 120.400 0.102 0.000 2.671 64 D HA 0.542 5.182 4.640 -0.000 0.000 0.273 64 D C -2.089 174.401 176.300 0.315 0.000 1.264 64 D CA -0.093 54.061 54.000 0.256 0.000 0.788 64 D CB 2.301 43.173 40.800 0.120 0.000 1.324 64 D HN 0.899 nan 8.370 nan 0.000 0.424 65 C N 0.374 119.827 119.300 0.254 0.000 2.493 65 C HA 0.932 5.392 4.460 -0.000 0.000 0.326 65 C C -0.067 174.889 174.990 -0.056 0.000 1.200 65 C CA -0.312 58.718 59.018 0.021 0.000 1.739 65 C CB 1.372 29.069 27.740 -0.070 0.000 2.300 65 C HN 0.535 nan 8.230 nan 0.000 0.500 66 T N 0.367 114.794 114.554 -0.211 0.000 2.864 66 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 66 T C -1.717 172.750 174.700 -0.388 0.000 1.166 66 T CA -0.375 61.623 62.100 -0.171 0.000 1.007 66 T CB 0.918 69.730 68.868 -0.094 0.000 1.219 66 T HN 0.790 nan 8.240 nan 0.000 0.506 67 H N 1.060 120.103 119.070 -0.045 0.000 2.572 67 H HA 0.808 5.364 4.556 -0.000 0.000 0.359 67 H C -0.806 174.497 175.328 -0.041 0.000 1.134 67 H CA -0.730 55.295 56.048 -0.039 0.000 1.187 67 H CB 1.702 31.445 29.762 -0.031 0.000 1.597 67 H HN 0.390 nan 8.280 nan 0.000 0.524 68 L N 1.699 122.962 121.223 0.067 0.000 2.543 68 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 68 L C -0.599 176.287 176.870 0.027 0.000 0.945 68 L CA -0.488 54.369 54.840 0.029 0.000 0.869 68 L CB 1.422 43.480 42.059 -0.002 0.000 1.294 68 L HN 0.913 nan 8.230 nan 0.000 0.405 69 E N 3.214 123.428 120.200 0.024 0.000 2.328 69 E HA -0.271 4.079 4.350 -0.000 0.000 0.233 69 E C 0.971 177.584 176.600 0.022 0.000 1.219 69 E CA 0.796 57.206 56.400 0.018 0.000 0.717 69 E CB -1.051 28.656 29.700 0.012 0.000 1.210 69 E HN 1.151 nan 8.360 nan 0.000 0.381 70 G N -0.503 108.318 108.800 0.035 0.000 2.189 70 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.267 70 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.267 70 G C 0.262 175.192 174.900 0.050 0.000 0.975 70 G CA 1.004 46.128 45.100 0.040 0.000 0.644 70 G HN 0.213 nan 8.290 nan 0.000 0.537 71 K N -0.077 120.347 120.400 0.040 0.000 2.098 71 K HA 0.736 5.056 4.320 -0.000 0.000 0.258 71 K C 0.564 177.160 176.600 -0.007 0.000 0.973 71 K CA -0.662 55.634 56.287 0.015 0.000 0.898 71 K CB 0.935 33.431 32.500 -0.006 0.000 1.057 71 K HN 0.208 nan 8.250 nan 0.000 0.447 72 I N 4.316 124.852 120.570 -0.057 0.000 2.304 72 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 72 I C -0.323 175.676 176.117 -0.195 0.000 1.018 72 I CA -0.454 60.735 61.300 -0.186 0.000 1.260 72 I CB 0.624 38.532 38.000 -0.153 0.000 1.390 72 I HN 0.325 nan 8.210 nan 0.000 0.475 73 I N 7.320 127.745 120.570 -0.242 0.000 2.339 73 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 73 I C -0.093 175.893 176.117 -0.218 0.000 0.994 73 I CA -0.469 60.715 61.300 -0.193 0.000 1.191 73 I CB 1.912 39.832 38.000 -0.133 0.000 1.343 73 I HN 0.512 nan 8.210 nan 0.000 0.458 74 I N 7.186 127.589 120.570 -0.278 0.000 2.396 74 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 74 I C -0.913 175.050 176.117 -0.257 0.000 0.999 74 I CA -0.428 60.687 61.300 -0.308 0.000 1.310 74 I CB 1.212 38.890 38.000 -0.538 0.000 1.404 74 I HN 0.247 nan 8.210 nan 0.000 0.496 75 V N 7.064 126.975 119.914 -0.005 0.000 2.638 75 V HA 0.714 4.834 4.120 -0.000 0.000 0.306 75 V C -0.371 175.904 176.094 0.303 0.000 1.052 75 V CA -0.522 61.858 62.300 0.134 0.000 0.885 75 V CB 1.593 33.464 31.823 0.079 0.000 0.999 75 V HN 0.827 nan 8.190 nan 0.000 0.424 76 A N 4.473 127.546 122.820 0.422 0.000 2.355 76 A HA 0.938 5.258 4.320 -0.000 0.000 0.317 76 A C -1.078 176.751 177.584 0.409 0.000 1.094 76 A CA -0.583 51.724 52.037 0.451 0.000 0.764 76 A CB 1.818 21.115 19.000 0.495 0.000 1.230 76 A HN 0.768 nan 8.150 nan 0.000 0.448 77 V N 2.908 123.017 119.914 0.324 0.000 2.531 77 V HA 0.293 4.413 4.120 -0.000 0.000 0.301 77 V C 0.027 176.005 176.094 -0.194 0.000 1.034 77 V CA -0.622 61.730 62.300 0.087 0.000 0.865 77 V CB 1.568 33.392 31.823 0.001 0.000 0.995 77 V HN 0.970 nan 8.190 nan 0.000 0.424 78 H N 3.947 122.505 119.070 -0.854 0.000 3.015 78 H HA 0.182 4.738 4.556 -0.000 0.000 0.268 78 H C 0.793 175.735 175.328 -0.643 0.000 1.113 78 H CA -0.069 55.128 56.048 -1.418 0.000 1.479 78 H CB 1.562 30.273 29.762 -1.752 0.000 1.493 78 H HN 0.551 nan 8.280 nan 0.000 0.486 79 V N 5.348 124.797 119.914 -0.776 0.000 2.332 79 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 79 V C 2.641 178.475 176.094 -0.433 0.000 1.055 79 V CA 2.082 64.109 62.300 -0.455 0.000 1.038 79 V CB -1.008 30.622 31.823 -0.321 0.000 0.651 79 V HN 0.843 nan 8.190 nan 0.000 0.450 80 A N 0.509 122.945 122.820 -0.641 0.000 1.930 80 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 80 A C 2.468 179.940 177.584 -0.186 0.000 1.175 80 A CA 2.286 54.109 52.037 -0.357 0.000 0.627 80 A CB -0.506 18.307 19.000 -0.311 0.000 0.815 80 A HN 0.694 nan 8.150 nan 0.000 0.443 81 S N -2.970 112.675 115.700 -0.092 0.000 2.483 81 S HA 0.402 4.872 4.470 -0.000 0.000 0.221 81 S C 1.500 176.059 174.600 -0.068 0.000 1.030 81 S CA 1.165 59.353 58.200 -0.019 0.000 0.925 81 S CB 0.034 63.250 63.200 0.028 0.000 0.795 81 S HN 1.908 nan 8.310 nan 0.000 0.511 82 G N 0.868 109.606 108.800 -0.104 0.000 2.157 82 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 82 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 82 G C -0.120 174.725 174.900 -0.093 0.000 0.979 82 G CA 0.014 45.048 45.100 -0.109 0.000 0.650 82 G HN 0.617 nan 8.290 nan 0.000 0.529 83 F N 2.107 121.907 119.950 -0.249 0.000 2.538 83 F HA 0.550 5.077 4.527 -0.000 0.000 0.371 83 F C 0.911 176.607 175.800 -0.173 0.000 1.087 83 F CA -0.002 57.839 58.000 -0.265 0.000 1.250 83 F CB 0.352 39.105 39.000 -0.412 0.000 1.110 83 F HN 0.383 nan 8.300 nan 0.000 0.570 84 I N 3.121 123.353 120.570 -0.564 0.000 2.646 84 I HA 0.589 4.759 4.170 -0.000 0.000 0.299 84 I C -1.281 174.714 176.117 -0.203 0.000 1.036 84 I CA -0.738 60.434 61.300 -0.214 0.000 1.074 84 I CB 2.170 40.107 38.000 -0.105 0.000 1.258 84 I HN 0.415 nan 8.210 nan 0.000 0.430 85 E N 4.038 124.349 120.200 0.186 0.000 2.248 85 E HA 0.774 5.124 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 -0.971 55.615 56.400 0.310 0.000 0.759 85 E CB 2.428 32.398 29.700 0.449 0.000 1.182 85 E HN 0.898 nan 8.360 nan 0.000 0.418 86 A N 2.568 125.562 122.820 0.289 0.000 2.594 86 A HA 0.688 5.008 4.320 -0.000 0.000 0.295 86 A C -1.147 176.478 177.584 0.068 0.000 1.071 86 A CA -0.589 51.532 52.037 0.140 0.000 0.685 86 A CB 2.208 21.244 19.000 0.059 0.000 1.285 86 A HN 0.600 nan 8.150 nan 0.000 0.405 87 E N 0.435 120.566 120.200 -0.115 0.000 2.388 87 E HA 0.495 4.845 4.350 -0.000 0.000 0.280 87 E C -1.858 174.643 176.600 -0.165 0.000 1.019 87 E CA -0.597 55.740 56.400 -0.105 0.000 0.806 87 E CB 2.154 31.796 29.700 -0.096 0.000 1.246 87 E HN 0.523 nan 8.360 nan 0.000 0.443 88 V N 4.557 124.416 119.914 -0.092 0.000 2.498 88 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 88 V C 0.285 176.322 176.094 -0.094 0.000 1.048 88 V CA -0.209 62.035 62.300 -0.093 0.000 0.967 88 V CB 0.601 32.394 31.823 -0.050 0.000 0.988 88 V HN 0.450 nan 8.190 nan 0.000 0.473 89 I N 4.049 124.551 120.570 -0.114 0.000 2.530 89 I HA 0.551 4.720 4.170 -0.000 0.000 0.297 89 I C -1.519 174.562 176.117 -0.061 0.000 1.011 89 I CA -2.293 58.954 61.300 -0.089 0.000 1.107 89 I CB 2.037 39.968 38.000 -0.116 0.000 1.285 89 I HN 0.337 nan 8.210 nan 0.000 0.436 90 P HA -0.153 nan 4.420 nan 0.000 0.215 90 P C -0.202 177.083 177.300 -0.025 0.000 1.153 90 P CA 1.619 64.704 63.100 -0.025 0.000 0.853 90 P CB 0.097 31.787 31.700 -0.017 0.000 0.788 91 Q N -0.907 118.874 119.800 -0.032 0.000 2.418 91 Q HA 0.253 4.593 4.340 -0.000 0.000 0.282 91 Q C -0.688 175.281 176.000 -0.052 0.000 1.044 91 Q CA -0.700 55.084 55.803 -0.031 0.000 0.813 91 Q CB 1.356 30.081 28.738 -0.022 0.000 1.428 91 Q HN -0.046 nan 8.270 nan 0.000 0.402 92 E N 1.467 121.636 120.200 -0.052 0.000 2.705 92 E HA 0.075 4.424 4.350 -0.000 0.000 0.272 92 E C -0.358 176.178 176.600 -0.106 0.000 1.528 92 E CA -0.054 56.291 56.400 -0.092 0.000 1.750 92 E CB -0.047 29.618 29.700 -0.058 0.000 1.439 92 E HN 0.583 nan 8.360 nan 0.000 0.449 93 S N -1.777 113.873 115.700 -0.083 0.000 2.652 93 S HA 0.353 4.823 4.470 -0.000 0.000 0.270 93 S C 1.426 175.980 174.600 -0.075 0.000 1.243 93 S CA -0.447 57.712 58.200 -0.068 0.000 0.999 93 S CB 1.674 64.851 63.200 -0.039 0.000 0.973 93 S HN 0.213 nan 8.310 nan 0.000 0.544 94 G N 0.803 109.572 108.800 -0.052 0.000 2.440 94 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 94 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 94 G C 1.435 176.339 174.900 0.006 0.000 1.154 94 G CA 0.914 45.999 45.100 -0.025 0.000 0.767 94 G HN 0.838 nan 8.290 nan 0.000 0.552 95 R N -0.363 120.139 120.500 0.003 0.000 2.073 95 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 95 R C 2.645 178.962 176.300 0.029 0.000 1.134 95 R CA 1.514 57.624 56.100 0.017 0.000 0.952 95 R CB -0.254 30.050 30.300 0.006 0.000 0.850 95 R HN 0.223 nan 8.270 nan 0.000 0.433 96 Q N -0.122 119.685 119.800 0.013 0.000 2.124 96 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 96 Q C 2.061 178.105 176.000 0.073 0.000 0.977 96 Q CA 2.127 57.945 55.803 0.025 0.000 0.850 96 Q CB -0.364 28.365 28.738 -0.016 0.000 0.901 96 Q HN 0.431 nan 8.270 nan 0.000 0.429 97 T N 1.368 115.957 114.554 0.059 0.000 2.674 97 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 97 T C 1.911 176.738 174.700 0.211 0.000 1.039 97 T CA 1.577 63.768 62.100 0.152 0.000 1.150 97 T CB -0.373 68.540 68.868 0.075 0.000 0.864 97 T HN 0.423 nan 8.240 nan 0.000 0.427 98 A N 1.459 124.363 122.820 0.140 0.000 1.917 98 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 98 A C 2.227 179.875 177.584 0.107 0.000 1.182 98 A CA 1.325 53.435 52.037 0.122 0.000 0.633 98 A CB -0.897 18.156 19.000 0.088 0.000 0.819 98 A HN 0.325 nan 8.150 nan 0.000 0.448 99 L N -1.885 119.401 121.223 0.104 0.000 2.017 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 99 L C 2.278 179.236 176.870 0.147 0.000 1.073 99 L CA 1.764 56.661 54.840 0.095 0.000 0.745 99 L CB -1.393 40.716 42.059 0.083 0.000 0.894 99 L HN 0.509 nan 8.230 nan 0.000 0.432 100 F N -0.570 119.402 119.950 0.037 0.000 2.134 100 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 100 F C 2.409 178.235 175.800 0.043 0.000 1.097 100 F CA 1.298 59.326 58.000 0.047 0.000 1.264 100 F CB -0.382 38.659 39.000 0.069 0.000 1.001 100 F HN -0.009 nan 8.300 nan 0.000 0.479 101 L N -0.383 120.849 121.223 0.014 0.000 2.017 101 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 101 L C 2.465 179.268 176.870 -0.112 0.000 1.073 101 L CA 1.521 56.305 54.840 -0.093 0.000 0.745 101 L CB -0.592 41.493 42.059 0.043 0.000 0.894 101 L HN 0.234 nan 8.230 nan 0.000 0.432 102 L N -0.333 120.870 121.223 -0.032 0.000 2.042 102 L HA -0.292 4.047 4.340 -0.000 0.000 0.210 102 L C 2.654 179.484 176.870 -0.067 0.000 1.076 102 L CA 1.501 56.327 54.840 -0.022 0.000 0.749 102 L CB -0.388 41.666 42.059 -0.010 0.000 0.893 102 L HN 0.281 nan 8.230 nan 0.000 0.432 103 K N -0.380 119.963 120.400 -0.094 0.000 2.002 103 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 103 K C 2.009 178.495 176.600 -0.190 0.000 1.048 103 K CA 1.220 57.439 56.287 -0.113 0.000 0.930 103 K CB -0.347 32.110 32.500 -0.071 0.000 0.714 103 K HN 0.036 nan 8.250 nan 0.000 0.438 104 L N 1.108 122.142 121.223 -0.316 0.000 2.013 104 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 104 L C 2.243 178.968 176.870 -0.241 0.000 1.073 104 L CA 1.998 56.640 54.840 -0.330 0.000 0.753 104 L CB -0.699 41.030 42.059 -0.549 0.000 0.890 104 L HN 0.207 nan 8.230 nan 0.000 0.432 105 A N -1.751 120.949 122.820 -0.200 0.000 2.121 105 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 105 A C 2.350 179.874 177.584 -0.100 0.000 1.154 105 A CA 1.392 53.353 52.037 -0.126 0.000 0.679 105 A CB -0.781 18.186 19.000 -0.055 0.000 0.795 105 A HN 0.597 nan 8.150 nan 0.000 0.458 106 S N -1.356 114.273 115.700 -0.119 0.000 2.562 106 S HA 0.072 4.541 4.470 -0.000 0.000 0.221 106 S C 1.694 176.168 174.600 -0.211 0.000 0.975 106 S CA 0.690 58.823 58.200 -0.113 0.000 0.918 106 S CB -0.071 63.079 63.200 -0.084 0.000 0.772 106 S HN 0.626 nan 8.310 nan 0.000 0.531 107 R N -1.222 119.070 120.500 -0.347 0.000 2.215 107 R HA 0.334 4.674 4.340 -0.000 0.000 0.190 107 R C -0.465 175.429 176.300 -0.678 0.000 0.968 107 R CA 0.164 55.869 56.100 -0.658 0.000 1.122 107 R CB 0.312 29.953 30.300 -1.099 0.000 1.151 107 R HN 0.405 nan 8.270 nan 0.000 0.582 108 W N 1.729 122.945 121.300 -0.141 0.000 2.639 108 W HA 0.386 5.046 4.660 -0.000 0.000 0.347 108 W C -2.186 174.280 176.519 -0.088 0.000 1.067 108 W CA -2.479 54.801 57.345 -0.108 0.000 1.218 108 W CB 0.666 30.047 29.460 -0.131 0.000 1.393 108 W HN -0.178 nan 8.180 nan 0.000 0.557 109 P HA 0.139 nan 4.420 nan 0.000 0.252 109 P C -0.252 177.174 177.300 0.210 0.000 1.727 109 P CA 0.269 63.468 63.100 0.164 0.000 1.134 109 P CB -0.097 31.692 31.700 0.148 0.000 1.876 110 I N 2.067 122.694 120.570 0.095 0.000 2.416 110 I HA 0.036 4.206 4.170 -0.000 0.000 0.288 110 I C 1.173 177.347 176.117 0.095 0.000 1.051 110 I CA 0.462 61.807 61.300 0.074 0.000 1.375 110 I CB 1.189 39.096 38.000 -0.154 0.000 1.407 110 I HN 0.197 nan 8.210 nan 0.000 0.516 111 T N 3.857 118.512 114.554 0.168 0.000 3.038 111 T HA 0.020 4.370 4.350 -0.000 0.000 0.244 111 T C -0.201 174.605 174.700 0.178 0.000 1.016 111 T CA 0.533 62.714 62.100 0.134 0.000 1.098 111 T CB 0.037 68.984 68.868 0.132 0.000 0.954 111 T HN 0.606 nan 8.240 nan 0.000 0.469 112 H N 0.346 119.473 119.070 0.095 0.000 2.877 112 H HA 0.617 5.173 4.556 -0.000 0.000 0.347 112 H C -1.635 173.748 175.328 0.091 0.000 1.042 112 H CA -0.804 55.284 56.048 0.066 0.000 1.276 112 H CB 0.669 30.458 29.762 0.045 0.000 1.681 112 H HN 0.062 nan 8.280 nan 0.000 0.521 113 L N 5.204 126.172 121.223 -0.426 0.000 2.322 113 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 113 L C -1.108 175.411 176.870 -0.586 0.000 1.014 113 L CA -0.889 53.723 54.840 -0.380 0.000 0.815 113 L CB 1.012 42.953 42.059 -0.196 0.000 1.247 113 L HN 0.887 nan 8.230 nan 0.000 0.421 114 H N 2.613 121.370 119.070 -0.521 0.000 2.609 114 H HA 0.598 5.154 4.556 -0.000 0.000 0.344 114 H C -0.816 174.306 175.328 -0.342 0.000 1.040 114 H CA -0.186 55.606 56.048 -0.427 0.000 1.216 114 H CB 1.599 31.203 29.762 -0.264 0.000 1.529 114 H HN 0.672 nan 8.280 nan 0.000 0.519 115 T N 1.261 115.297 114.554 -0.863 0.000 2.812 115 T HA 0.350 4.700 4.350 -0.000 0.000 0.294 115 T C -0.339 174.129 174.700 -0.388 0.000 1.159 115 T CA -0.947 60.770 62.100 -0.639 0.000 1.008 115 T CB 1.409 69.755 68.868 -0.870 0.000 1.289 115 T HN 0.591 nan 8.240 nan 0.000 0.514 116 D N 0.328 120.658 120.400 -0.116 0.000 2.356 116 D HA 0.165 4.805 4.640 -0.000 0.000 0.258 116 D C 0.307 176.768 176.300 0.268 0.000 1.279 116 D CA -0.530 53.530 54.000 0.100 0.000 1.016 116 D CB -0.101 40.788 40.800 0.148 0.000 1.107 116 D HN 0.574 nan 8.370 nan 0.000 0.544 117 N N -1.770 117.056 118.700 0.210 0.000 2.314 117 N HA 0.242 4.982 4.740 -0.000 0.000 0.200 117 N C 0.339 175.931 175.510 0.137 0.000 1.135 117 N CA 0.027 53.162 53.050 0.142 0.000 0.835 117 N CB 0.480 38.991 38.487 0.040 0.000 0.989 117 N HN 0.560 nan 8.380 nan 0.000 0.478 118 G N 0.278 109.221 108.800 0.239 0.000 2.257 118 G HA2 0.093 4.053 3.960 -0.000 0.000 0.235 118 G HA3 0.093 4.053 3.960 -0.000 0.000 0.235 118 G C 1.204 176.129 174.900 0.043 0.000 1.225 118 G CA 0.168 45.346 45.100 0.129 0.000 0.878 118 G HN 0.284 nan 8.290 nan 0.000 0.505 119 A N 3.046 125.854 122.820 -0.020 0.000 1.958 119 A HA -0.238 4.081 4.320 -0.000 0.000 0.221 119 A C 2.414 179.965 177.584 -0.054 0.000 1.178 119 A CA 2.151 54.166 52.037 -0.036 0.000 0.642 119 A CB -0.432 18.544 19.000 -0.040 0.000 0.816 119 A HN 0.871 nan 8.150 nan 0.000 0.453 120 N N -0.572 118.040 118.700 -0.146 0.000 2.120 120 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 120 N C 1.315 176.763 175.510 -0.103 0.000 1.024 120 N CA 1.848 54.775 53.050 -0.205 0.000 0.852 120 N CB -0.852 37.393 38.487 -0.404 0.000 1.003 120 N HN 0.410 nan 8.380 nan 0.000 0.424 121 F N 1.509 121.521 119.950 0.103 0.000 2.367 121 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 121 F C 2.239 178.188 175.800 0.249 0.000 1.094 121 F CA 1.264 59.374 58.000 0.184 0.000 1.409 121 F CB -0.928 38.204 39.000 0.220 0.000 1.064 121 F HN 0.216 nan 8.300 nan 0.000 0.528 122 T N -2.682 112.020 114.554 0.246 0.000 3.163 122 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 122 T C 0.785 175.510 174.700 0.042 0.000 1.056 122 T CA 0.078 62.194 62.100 0.028 0.000 0.947 122 T CB -0.879 67.842 68.868 -0.246 0.000 1.016 122 T HN 0.119 nan 8.240 nan 0.000 0.554 123 S N 0.505 116.255 115.700 0.083 0.000 2.589 123 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 123 S C 1.243 175.882 174.600 0.064 0.000 1.342 123 S CA -0.440 57.789 58.200 0.047 0.000 1.005 123 S CB 1.180 64.400 63.200 0.033 0.000 0.909 123 S HN 0.187 nan 8.310 nan 0.000 0.555 124 Q N 0.411 120.234 119.800 0.039 0.000 2.123 124 Q HA -0.000 4.340 4.340 -0.000 0.000 0.199 124 Q C 2.079 178.113 176.000 0.057 0.000 0.966 124 Q CA 1.965 57.792 55.803 0.039 0.000 0.845 124 Q CB -0.359 28.387 28.738 0.014 0.000 0.907 124 Q HN 0.944 nan 8.270 nan 0.000 0.439 125 E N -1.240 118.993 120.200 0.054 0.000 2.106 125 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 125 E C 1.676 178.335 176.600 0.099 0.000 0.984 125 E CA 0.985 57.422 56.400 0.062 0.000 0.806 125 E CB 0.178 29.903 29.700 0.042 0.000 0.750 125 E HN 0.196 nan 8.360 nan 0.000 0.458 126 V N 1.445 121.431 119.914 0.119 0.000 2.358 126 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 126 V C 2.464 178.669 176.094 0.186 0.000 1.047 126 V CA 1.823 64.221 62.300 0.164 0.000 1.035 126 V CB -0.464 31.486 31.823 0.211 0.000 0.658 126 V HN 0.260 nan 8.190 nan 0.000 0.452 127 K N -0.792 119.715 120.400 0.179 0.000 2.113 127 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 127 K C 2.227 178.965 176.600 0.230 0.000 1.047 127 K CA 1.573 57.977 56.287 0.195 0.000 0.928 127 K CB -0.118 32.470 32.500 0.147 0.000 0.716 127 K HN 0.260 nan 8.250 nan 0.000 0.446 128 M N 0.357 120.078 119.600 0.203 0.000 2.099 128 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 128 M C 2.296 178.828 176.300 0.387 0.000 1.067 128 M CA 1.056 56.523 55.300 0.279 0.000 1.124 128 M CB -0.706 31.996 32.600 0.170 0.000 1.353 128 M HN -0.030 nan 8.290 nan 0.000 0.410 129 V N 0.660 120.729 119.914 0.259 0.000 2.287 129 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 129 V C 2.677 178.935 176.094 0.274 0.000 1.053 129 V CA 1.993 64.440 62.300 0.246 0.000 1.027 129 V CB -1.342 30.572 31.823 0.151 0.000 0.646 129 V HN 0.511 nan 8.190 nan 0.000 0.447 130 A N -0.958 122.004 122.820 0.237 0.000 1.908 130 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 130 A C 1.970 179.689 177.584 0.225 0.000 1.181 130 A CA 2.203 54.358 52.037 0.196 0.000 0.627 130 A CB -0.981 18.130 19.000 0.185 0.000 0.818 130 A HN 0.783 nan 8.150 nan 0.000 0.445 131 W N -0.998 120.381 121.300 0.132 0.000 2.358 131 W HA -0.156 4.504 4.660 -0.000 0.000 0.303 131 W C 2.005 178.606 176.519 0.137 0.000 1.208 131 W CA 1.702 59.118 57.345 0.119 0.000 1.274 131 W CB -0.536 28.996 29.460 0.119 0.000 1.138 131 W HN 0.467 nan 8.180 nan 0.000 0.515 132 W N 0.844 122.082 121.300 -0.103 0.000 2.381 132 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 132 W C 2.093 178.402 176.519 -0.351 0.000 1.205 132 W CA 2.228 59.316 57.345 -0.428 0.000 1.285 132 W CB -0.464 28.971 29.460 -0.041 0.000 1.133 132 W HN -0.206 nan 8.180 nan 0.000 0.521 133 I N 0.525 121.075 120.570 -0.033 0.000 2.353 133 I HA 0.048 4.217 4.170 -0.000 0.000 0.248 133 I C 1.603 177.561 176.117 -0.265 0.000 1.119 133 I CA 1.940 63.134 61.300 -0.177 0.000 1.417 133 I CB -1.682 36.343 38.000 0.042 0.000 1.078 133 I HN 0.256 nan 8.210 nan 0.000 0.421 134 G N 2.311 110.988 108.800 -0.204 0.000 2.600 134 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 134 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 134 G C -0.294 174.574 174.900 -0.053 0.000 1.142 134 G CA -0.423 44.575 45.100 -0.170 0.000 0.994 134 G HN 0.273 nan 8.290 nan 0.000 0.511 135 I N 0.166 120.741 120.570 0.009 0.000 2.433 135 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 135 I C 0.449 176.616 176.117 0.084 0.000 1.001 135 I CA -0.857 60.472 61.300 0.047 0.000 1.119 135 I CB 1.947 39.970 38.000 0.038 0.000 1.289 135 I HN 0.240 nan 8.210 nan 0.000 0.438 136 E N 6.068 126.337 120.200 0.114 0.000 2.283 136 E HA 0.273 4.623 4.350 -0.000 0.000 0.278 136 E C -1.063 175.625 176.600 0.146 0.000 1.027 136 E CA -0.466 56.023 56.400 0.148 0.000 0.843 136 E CB 1.043 30.838 29.700 0.158 0.000 1.062 136 E HN 0.524 nan 8.360 nan 0.000 0.401 137 Q N 1.542 121.386 119.800 0.073 0.000 2.306 137 Q HA 0.413 4.753 4.340 -0.000 0.000 0.265 137 Q C -0.921 174.964 176.000 -0.191 0.000 1.022 137 Q CA -0.837 54.874 55.803 -0.152 0.000 0.853 137 Q CB 2.090 30.724 28.738 -0.173 0.000 1.327 137 Q HN 0.550 nan 8.270 nan 0.000 0.449 138 S N 0.777 116.213 115.700 -0.440 0.000 2.569 138 S HA 0.815 5.285 4.470 -0.000 0.000 0.280 138 S C -1.148 173.016 174.600 -0.726 0.000 1.111 138 S CA -0.726 57.339 58.200 -0.226 0.000 0.887 138 S CB 1.043 64.445 63.200 0.337 0.000 1.095 138 S HN 0.426 nan 8.310 nan 0.000 0.476 139 F N 0.309 120.271 119.950 0.020 0.000 2.576 139 F HA 0.807 5.334 4.527 -0.000 0.000 0.313 139 F C 1.150 176.945 175.800 -0.009 0.000 1.078 139 F CA 0.314 58.231 58.000 -0.138 0.000 0.921 139 F CB 1.919 40.899 39.000 -0.034 0.000 1.232 139 F HN 1.184 nan 8.300 nan 0.000 0.459 140 G N 0.646 109.509 108.800 0.106 0.000 2.728 140 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.269 140 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.269 140 G C -1.004 174.072 174.900 0.293 0.000 1.334 140 G CA -0.369 44.841 45.100 0.182 0.000 0.974 140 G HN 0.759 nan 8.290 nan 0.000 0.550 141 V N 3.745 123.817 119.914 0.263 0.000 2.432 141 V HA 0.523 4.643 4.120 -0.000 0.000 0.275 141 V C -1.595 174.608 176.094 0.182 0.000 1.043 141 V CA -0.885 61.536 62.300 0.201 0.000 0.925 141 V CB 1.183 33.074 31.823 0.113 0.000 0.985 141 V HN 0.580 nan 8.190 nan 0.000 0.466 142 P HA 0.084 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 -0.180 62.765 63.100 -0.258 0.000 0.784 142 P CB 0.503 31.950 31.700 -0.421 0.000 0.923 143 Y N 1.593 121.837 120.300 -0.092 0.000 2.274 143 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 143 Y C 0.787 176.650 175.900 -0.062 0.000 1.145 143 Y CA 1.220 59.288 58.100 -0.053 0.000 1.203 143 Y CB -0.196 38.233 38.460 -0.052 0.000 0.984 143 Y HN 0.275 nan 8.280 nan 0.000 0.533 144 N N 0.889 119.544 118.700 -0.075 0.000 2.420 144 N HA 0.146 4.886 4.740 -0.000 0.000 0.249 144 N C -2.173 173.261 175.510 -0.128 0.000 1.033 144 N CA -2.380 50.592 53.050 -0.131 0.000 0.944 144 N CB 1.368 39.814 38.487 -0.068 0.000 1.113 144 N HN -0.034 nan 8.380 nan 0.000 0.502 145 P HA -0.170 nan 4.420 nan 0.000 0.213 145 P C -0.229 177.028 177.300 -0.073 0.000 1.170 145 P CA 1.406 64.446 63.100 -0.100 0.000 0.898 145 P CB -0.022 31.617 31.700 -0.102 0.000 0.787 146 Q N -0.572 119.186 119.800 -0.071 0.000 2.474 146 Q HA 0.167 4.506 4.340 -0.000 0.000 0.256 146 Q C 0.778 176.737 176.000 -0.069 0.000 1.048 146 Q CA 0.665 56.433 55.803 -0.059 0.000 0.922 146 Q CB 0.091 28.794 28.738 -0.058 0.000 1.288 146 Q HN 0.151 nan 8.270 nan 0.000 0.484 147 S N -0.484 115.178 115.700 -0.062 0.000 2.765 147 S HA -0.242 4.228 4.470 -0.000 0.000 0.266 147 S C -0.155 174.404 174.600 -0.068 0.000 1.302 147 S CA 1.277 59.432 58.200 -0.075 0.000 1.274 147 S CB -1.334 61.807 63.200 -0.097 0.000 1.559 147 S HN 0.971 nan 8.310 nan 0.000 0.658 148 Q N 1.432 121.203 119.800 -0.047 0.000 2.296 148 Q HA 0.561 4.900 4.340 -0.000 0.000 0.257 148 Q C 1.050 177.056 176.000 0.011 0.000 0.942 148 Q CA 1.046 56.840 55.803 -0.016 0.000 0.939 148 Q CB 0.638 29.369 28.738 -0.012 0.000 1.198 148 Q HN 1.596 nan 8.270 nan 0.000 0.429 149 G N 2.435 111.259 108.800 0.039 0.000 2.132 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 149 G C 0.415 175.342 174.900 0.046 0.000 0.989 149 G CA 0.114 45.243 45.100 0.048 0.000 0.676 149 G HN 0.579 nan 8.290 nan 0.000 0.522 150 V N 0.397 120.331 119.914 0.033 0.000 2.283 150 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 150 V C 2.954 179.080 176.094 0.053 0.000 1.039 150 V CA 2.375 64.692 62.300 0.028 0.000 1.016 150 V CB -0.603 31.212 31.823 -0.014 0.000 0.650 150 V HN 0.488 nan 8.190 nan 0.000 0.449 151 V N -0.029 119.917 119.914 0.054 0.000 2.287 151 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 151 V C 2.381 178.522 176.094 0.079 0.000 1.053 151 V CA 2.151 64.490 62.300 0.066 0.000 1.027 151 V CB -1.071 30.789 31.823 0.061 0.000 0.646 151 V HN 0.506 nan 8.190 nan 0.000 0.447 152 E N 1.172 121.424 120.200 0.087 0.000 2.058 152 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 152 E C 2.319 179.018 176.600 0.165 0.000 0.997 152 E CA 1.669 58.136 56.400 0.112 0.000 0.801 152 E CB -0.743 29.024 29.700 0.112 0.000 0.746 152 E HN 0.605 nan 8.360 nan 0.000 0.450 153 A N 0.773 123.668 122.820 0.125 0.000 1.883 153 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 153 A C 2.107 179.770 177.584 0.130 0.000 1.186 153 A CA 1.680 53.777 52.037 0.100 0.000 0.624 153 A CB -0.430 18.636 19.000 0.109 0.000 0.822 153 A HN 0.130 nan 8.150 nan 0.000 0.444 154 M N 0.233 119.944 119.600 0.184 0.000 2.108 154 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 154 M C 1.741 178.108 176.300 0.113 0.000 1.066 154 M CA 1.377 56.795 55.300 0.196 0.000 1.107 154 M CB -1.766 30.900 32.600 0.110 0.000 1.356 154 M HN 0.430 nan 8.290 nan 0.000 0.406 155 N N -0.017 118.714 118.700 0.052 0.000 2.091 155 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 155 N C 1.633 177.070 175.510 -0.121 0.000 1.021 155 N CA 1.321 54.344 53.050 -0.044 0.000 0.862 155 N CB -0.646 37.784 38.487 -0.095 0.000 1.018 155 N HN 0.537 nan 8.380 nan 0.000 0.429 156 H N -0.218 118.802 119.070 -0.085 0.000 2.326 156 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 156 H C 1.807 177.055 175.328 -0.134 0.000 1.081 156 H CA 1.098 57.060 56.048 -0.144 0.000 1.334 156 H CB -0.254 29.364 29.762 -0.241 0.000 1.385 156 H HN 0.418 nan 8.280 nan 0.000 0.504 157 H N 0.447 119.588 119.070 0.118 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 0.024 0.000 1.097 157 H CA 1.020 57.100 56.048 0.053 0.000 1.311 157 H CB -0.523 29.256 29.762 0.028 0.000 1.377 157 H HN 0.192 nan 8.280 nan 0.000 0.504 158 L N 1.523 122.821 121.223 0.124 0.000 2.012 158 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 158 L C 2.187 179.076 176.870 0.033 0.000 1.073 158 L CA 1.804 56.679 54.840 0.058 0.000 0.748 158 L CB -0.420 41.657 42.059 0.029 0.000 0.891 158 L HN 0.007 nan 8.230 nan 0.000 0.431 159 K N -0.698 119.706 120.400 0.007 0.000 2.057 159 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 159 K C 1.873 178.482 176.600 0.015 0.000 1.049 159 K CA 1.405 57.688 56.287 -0.006 0.000 0.931 159 K CB -0.257 32.216 32.500 -0.044 0.000 0.714 159 K HN 0.373 nan 8.250 nan 0.000 0.440 160 N N 1.018 119.739 118.700 0.035 0.000 2.104 160 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 160 N C 1.818 177.339 175.510 0.018 0.000 1.024 160 N CA 1.218 54.289 53.050 0.035 0.000 0.853 160 N CB -0.266 38.260 38.487 0.065 0.000 1.008 160 N HN 0.159 nan 8.380 nan 0.000 0.424 161 Q N 0.826 120.647 119.800 0.035 0.000 2.079 161 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 161 Q C 1.911 177.922 176.000 0.019 0.000 0.974 161 Q CA 0.928 56.746 55.803 0.025 0.000 0.840 161 Q CB -0.266 28.501 28.738 0.048 0.000 0.898 161 Q HN 0.294 nan 8.270 nan 0.000 0.430 162 I N 0.216 120.801 120.570 0.025 0.000 2.248 162 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 162 I C 2.308 178.431 176.117 0.011 0.000 1.107 162 I CA 1.672 62.986 61.300 0.023 0.000 1.373 162 I CB -1.450 36.559 38.000 0.016 0.000 1.055 162 I HN 0.302 nan 8.210 nan 0.000 0.418 163 S N 1.206 116.905 115.700 -0.001 0.000 2.356 163 S HA -0.190 4.279 4.470 -0.000 0.000 0.223 163 S C 2.150 176.728 174.600 -0.036 0.000 1.032 163 S CA 1.255 59.448 58.200 -0.012 0.000 1.005 163 S CB -0.162 63.032 63.200 -0.011 0.000 0.867 163 S HN 0.413 nan 8.310 nan 0.000 0.449 164 R N 0.795 121.242 120.500 -0.088 0.000 2.193 164 R HA 0.074 4.414 4.340 -0.000 0.000 0.229 164 R C 1.998 178.242 176.300 -0.093 0.000 1.110 164 R CA 1.523 57.491 56.100 -0.220 0.000 0.988 164 R CB -0.450 29.550 30.300 -0.500 0.000 0.871 164 R HN 0.735 nan 8.270 nan 0.000 0.458 165 I N -2.999 117.576 120.570 0.010 0.000 4.050 165 I HA 0.262 4.432 4.170 -0.000 0.000 0.327 165 I C 1.551 177.702 176.117 0.058 0.000 1.473 165 I CA -0.330 61.021 61.300 0.085 0.000 1.124 165 I CB 0.398 38.472 38.000 0.124 0.000 1.129 165 I HN -0.219 nan 8.210 nan 0.000 0.428 166 R N 2.866 123.387 120.500 0.035 0.000 2.119 166 R HA -0.206 4.134 4.340 -0.000 0.000 0.246 166 R C 1.469 177.788 176.300 0.030 0.000 1.146 166 R CA 2.520 58.638 56.100 0.029 0.000 0.962 166 R CB -0.486 29.825 30.300 0.019 0.000 0.863 166 R HN 0.578 nan 8.270 nan 0.000 0.442 167 E N -0.054 120.167 120.200 0.033 0.000 2.511 167 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 167 E C 1.227 177.843 176.600 0.027 0.000 1.066 167 E CA 0.525 56.943 56.400 0.029 0.000 0.871 167 E CB -0.064 29.654 29.700 0.030 0.000 0.863 167 E HN 0.504 nan 8.360 nan 0.000 0.520 168 Q N 0.015 119.834 119.800 0.032 0.000 2.425 168 Q HA 0.343 4.683 4.340 -0.000 0.000 0.204 168 Q C 0.036 176.050 176.000 0.023 0.000 0.933 168 Q CA 0.470 56.288 55.803 0.026 0.000 0.939 168 Q CB 0.628 29.385 28.738 0.031 0.000 1.044 168 Q HN 0.239 nan 8.270 nan 0.000 0.513 169 A N -0.153 122.681 122.820 0.025 0.000 2.604 169 A HA 0.394 4.714 4.320 -0.000 0.000 0.295 169 A C -0.530 177.065 177.584 0.019 0.000 1.067 169 A CA -0.789 51.261 52.037 0.022 0.000 0.683 169 A CB 0.996 20.012 19.000 0.026 0.000 1.281 169 A HN -0.071 nan 8.150 nan 0.000 0.407 170 N N 0.501 119.210 118.700 0.016 0.000 2.124 170 N HA -0.003 4.736 4.740 -0.000 0.000 0.189 170 N C 1.034 176.552 175.510 0.013 0.000 1.050 170 N CA 1.984 55.041 53.050 0.013 0.000 0.848 170 N CB -0.795 37.698 38.487 0.011 0.000 1.027 170 N HN 0.917 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 0.173 4.523 4.350 -0.000 0.000 0.314 171 T C 1.717 176.425 174.700 0.013 0.000 1.078 171 T CA -0.279 61.828 62.100 0.012 0.000 1.114 171 T CB 0.848 69.723 68.868 0.011 0.000 0.987 171 T HN 0.034 nan 8.240 nan 0.000 0.548 172 I N 0.820 121.395 120.570 0.009 0.000 2.500 172 I HA -0.094 4.076 4.170 -0.000 0.000 0.252 172 I C 2.452 178.573 176.117 0.008 0.000 1.142 172 I CA 0.984 62.289 61.300 0.008 0.000 1.451 172 I CB -0.375 37.626 38.000 0.002 0.000 1.093 172 I HN 0.730 nan 8.210 nan 0.000 0.430 173 E N 0.609 120.812 120.200 0.006 0.000 2.086 173 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 173 E C 2.057 178.669 176.600 0.020 0.000 1.012 173 E CA 2.217 58.622 56.400 0.008 0.000 0.812 173 E CB -0.429 29.276 29.700 0.008 0.000 0.743 173 E HN 0.363 nan 8.360 nan 0.000 0.453 174 T N 0.251 114.819 114.554 0.023 0.000 2.732 174 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 174 T C 1.856 176.580 174.700 0.040 0.000 1.040 174 T CA 0.816 62.935 62.100 0.031 0.000 1.145 174 T CB -0.266 68.618 68.868 0.027 0.000 0.866 174 T HN 0.019 nan 8.240 nan 0.000 0.427 175 I N 1.191 121.783 120.570 0.036 0.000 2.361 175 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 175 I C 2.245 178.392 176.117 0.050 0.000 1.133 175 I CA 0.802 62.128 61.300 0.044 0.000 1.413 175 I CB -0.327 37.694 38.000 0.035 0.000 1.073 175 I HN 0.028 nan 8.210 nan 0.000 0.424 176 V N 0.409 120.346 119.914 0.038 0.000 2.255 176 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 176 V C 2.447 178.578 176.094 0.062 0.000 1.051 176 V CA 2.172 64.495 62.300 0.038 0.000 1.018 176 V CB -0.642 31.190 31.823 0.016 0.000 0.641 176 V HN 0.370 nan 8.190 nan 0.000 0.445 177 L N -1.208 120.057 121.223 0.070 0.000 2.079 177 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 177 L C 2.515 179.462 176.870 0.128 0.000 1.081 177 L CA 1.775 56.673 54.840 0.098 0.000 0.752 177 L CB -0.529 41.583 42.059 0.088 0.000 0.896 177 L HN 0.339 nan 8.230 nan 0.000 0.433 178 M N -0.701 118.969 119.600 0.117 0.000 2.132 178 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 178 M C 2.550 178.968 176.300 0.196 0.000 1.065 178 M CA 1.766 57.160 55.300 0.157 0.000 1.122 178 M CB -0.465 32.210 32.600 0.126 0.000 1.365 178 M HN 0.301 nan 8.290 nan 0.000 0.411 179 A N -0.053 122.848 122.820 0.135 0.000 1.902 179 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 179 A C 2.246 179.888 177.584 0.097 0.000 1.181 179 A CA 1.621 53.726 52.037 0.113 0.000 0.623 179 A CB -1.028 18.015 19.000 0.072 0.000 0.818 179 A HN 0.289 nan 8.150 nan 0.000 0.443 180 V N -0.334 119.634 119.914 0.090 0.000 2.287 180 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 180 V C 2.471 178.601 176.094 0.059 0.000 1.053 180 V CA 2.598 64.923 62.300 0.041 0.000 1.027 180 V CB -1.088 30.767 31.823 0.053 0.000 0.646 180 V HN 0.866 nan 8.190 nan 0.000 0.447 181 H N -0.411 118.714 119.070 0.091 0.000 2.319 181 H HA -0.237 4.319 4.556 -0.000 0.000 0.297 181 H C 2.268 177.684 175.328 0.147 0.000 1.097 181 H CA 2.597 58.753 56.048 0.179 0.000 1.285 181 H CB -0.543 29.315 29.762 0.160 0.000 1.368 181 H HN 0.451 nan 8.280 nan 0.000 0.495 182 C N 0.236 119.596 119.300 0.101 0.000 2.432 182 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 182 C C 2.905 177.868 174.990 -0.045 0.000 1.249 182 C CA 1.329 60.371 59.018 0.039 0.000 1.725 182 C CB -0.998 26.839 27.740 0.161 0.000 2.028 182 C HN 0.649 nan 8.230 nan 0.000 0.477 183 M N 0.738 120.303 119.600 -0.057 0.000 2.229 183 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 183 M C 1.699 177.873 176.300 -0.210 0.000 1.063 183 M CA 1.410 56.644 55.300 -0.110 0.000 1.114 183 M CB -0.545 31.994 32.600 -0.102 0.000 1.387 183 M HN 0.432 nan 8.290 nan 0.000 0.420 184 N N -0.435 118.074 118.700 -0.317 0.000 2.376 184 N HA 0.017 4.757 4.740 -0.000 0.000 0.177 184 N C 1.032 176.180 175.510 -0.602 0.000 1.024 184 N CA 1.158 53.887 53.050 -0.535 0.000 0.893 184 N CB 0.140 38.151 38.487 -0.794 0.000 0.980 184 N HN 0.263 nan 8.380 nan 0.000 0.439 185 F N 0.117 119.919 119.950 -0.247 0.000 2.752 185 F HA 0.308 4.835 4.527 -0.000 0.000 0.310 185 F C 1.446 177.111 175.800 -0.225 0.000 1.097 185 F CA 0.141 57.982 58.000 -0.265 0.000 1.238 185 F CB 0.661 39.379 39.000 -0.470 0.000 1.061 185 F HN -0.193 nan 8.300 nan 0.000 0.591 186 K N 0.241 120.611 120.400 -0.050 0.000 2.402 186 K HA 0.281 4.601 4.320 -0.000 0.000 0.203 186 K C 0.235 176.843 176.600 0.012 0.000 1.077 186 K CA 0.052 56.330 56.287 -0.015 0.000 1.051 186 K CB 0.680 33.176 32.500 -0.006 0.000 0.907 186 K HN 0.124 nan 8.250 nan 0.000 0.554 187 R N 1.651 122.136 120.500 -0.026 0.000 2.254 187 R HA 0.291 4.631 4.340 -0.000 0.000 0.318 187 R C -0.082 176.194 176.300 -0.041 0.000 1.031 187 R CA -0.215 55.869 56.100 -0.027 0.000 0.905 187 R CB 1.266 31.529 30.300 -0.062 0.000 1.050 187 R HN -0.051 nan 8.270 nan 0.000 0.456 188 R N 1.469 121.955 120.500 -0.024 0.000 2.621 188 R HA 0.601 4.941 4.340 -0.000 0.000 0.292 188 R C -0.658 175.618 176.300 -0.040 0.000 0.969 188 R CA -0.296 55.775 56.100 -0.048 0.000 0.887 188 R CB 1.870 32.138 30.300 -0.054 0.000 1.180 188 R HN 0.841 nan 8.270 nan 0.000 0.450 189 G N 1.078 109.844 108.800 -0.056 0.000 2.452 189 G HA2 0.400 4.360 3.960 -0.000 0.000 0.224 189 G HA3 0.400 4.360 3.960 -0.000 0.000 0.224 189 G C -0.149 174.719 174.900 -0.054 0.000 1.208 189 G CA 0.047 45.119 45.100 -0.045 0.000 0.946 189 G HN 1.130 nan 8.290 nan 0.000 0.481 190 G N -0.978 107.793 108.800 -0.049 0.000 2.645 190 G HA2 0.115 4.075 3.960 -0.000 0.000 0.239 190 G HA3 0.115 4.075 3.960 -0.000 0.000 0.239 190 G C 1.052 175.927 174.900 -0.042 0.000 1.331 190 G CA 0.653 45.723 45.100 -0.050 0.000 0.890 190 G HN 1.891 nan 8.290 nan 0.000 0.572 191 I N 1.145 121.689 120.570 -0.042 0.000 2.142 191 I HA 0.153 4.323 4.170 -0.000 0.000 0.240 191 I C 2.570 178.667 176.117 -0.032 0.000 1.078 191 I CA 3.069 64.349 61.300 -0.035 0.000 1.343 191 I CB -0.691 37.288 38.000 -0.035 0.000 1.046 191 I HN 1.113 nan 8.210 nan 0.000 0.405 192 G N -0.464 108.312 108.800 -0.039 0.000 3.609 192 G HA2 0.058 4.018 3.960 -0.000 0.000 0.280 192 G HA3 0.058 4.018 3.960 -0.000 0.000 0.280 192 G C -0.040 174.831 174.900 -0.049 0.000 1.155 192 G CA 0.054 45.131 45.100 -0.038 0.000 0.876 192 G HN 0.405 nan 8.290 nan 0.000 0.535 193 D N 0.667 121.037 120.400 -0.051 0.000 2.755 193 D HA -0.167 4.472 4.640 -0.000 0.000 0.227 193 D C 0.801 177.033 176.300 -0.114 0.000 1.211 193 D CA 1.184 55.145 54.000 -0.065 0.000 0.663 193 D CB -0.998 39.775 40.800 -0.045 0.000 0.983 193 D HN 0.636 nan 8.370 nan 0.000 0.407 194 M N -2.436 117.101 119.600 -0.106 0.000 2.690 194 M HA 0.514 4.993 4.480 -0.000 0.000 0.302 194 M C 0.526 176.760 176.300 -0.109 0.000 1.234 194 M CA -0.998 54.225 55.300 -0.128 0.000 0.853 194 M CB 1.983 34.523 32.600 -0.101 0.000 1.748 194 M HN -0.064 nan 8.290 nan 0.000 0.469 195 T N -2.361 112.128 114.554 -0.108 0.000 2.882 195 T HA 0.385 4.735 4.350 -0.000 0.000 0.287 195 T C -2.219 172.419 174.700 -0.104 0.000 1.014 195 T CA -1.334 60.705 62.100 -0.101 0.000 1.049 195 T CB 0.653 69.470 68.868 -0.085 0.000 1.001 195 T HN 0.486 nan 8.240 nan 0.000 0.525 196 P HA -0.147 nan 4.420 nan 0.000 0.216 196 P C 1.963 179.255 177.300 -0.015 0.000 1.153 196 P CA 1.281 64.337 63.100 -0.073 0.000 0.858 196 P CB -0.151 31.485 31.700 -0.106 0.000 0.789 197 S N -0.586 115.076 115.700 -0.065 0.000 2.359 197 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 197 S C 1.862 176.401 174.600 -0.101 0.000 1.039 197 S CA 1.711 59.856 58.200 -0.091 0.000 1.042 197 S CB -0.851 62.101 63.200 -0.414 0.000 0.915 197 S HN 0.178 nan 8.310 nan 0.000 0.439 198 E N 0.372 120.534 120.200 -0.065 0.000 2.058 198 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 198 E C 2.495 179.050 176.600 -0.075 0.000 0.997 198 E CA 1.101 57.474 56.400 -0.044 0.000 0.801 198 E CB -0.225 29.451 29.700 -0.040 0.000 0.746 198 E HN 0.431 nan 8.360 nan 0.000 0.450 199 R N 0.549 120.995 120.500 -0.089 0.000 2.081 199 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 199 R C 2.480 178.700 176.300 -0.133 0.000 1.131 199 R CA 1.075 57.119 56.100 -0.092 0.000 0.960 199 R CB -0.250 30.000 30.300 -0.082 0.000 0.856 199 R HN 0.133 nan 8.270 nan 0.000 0.436 200 L N 0.818 121.909 121.223 -0.219 0.000 1.994 200 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 200 L C 1.969 178.656 176.870 -0.305 0.000 1.071 200 L CA 1.650 56.247 54.840 -0.405 0.000 0.745 200 L CB -0.527 41.060 42.059 -0.787 0.000 0.892 200 L HN 0.115 nan 8.230 nan 0.000 0.431 201 I N 0.356 120.799 120.570 -0.211 0.000 2.208 201 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 201 I C 2.344 178.426 176.117 -0.058 0.000 1.097 201 I CA 1.696 62.947 61.300 -0.081 0.000 1.363 201 I CB -0.738 37.254 38.000 -0.014 0.000 1.051 201 I HN 0.456 nan 8.210 nan 0.000 0.413 202 N N -0.235 118.426 118.700 -0.064 0.000 2.188 202 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 202 N C 1.879 177.364 175.510 -0.043 0.000 1.018 202 N CA 1.320 54.344 53.050 -0.043 0.000 0.858 202 N CB -0.051 38.411 38.487 -0.041 0.000 0.989 202 N HN 0.243 nan 8.380 nan 0.000 0.426 203 M N -0.384 119.178 119.600 -0.063 0.000 2.132 203 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 203 M C 1.820 178.101 176.300 -0.033 0.000 1.065 203 M CA 1.111 56.384 55.300 -0.045 0.000 1.122 203 M CB -0.269 32.305 32.600 -0.043 0.000 1.365 203 M HN 0.211 nan 8.290 nan 0.000 0.411 204 I N -0.152 120.389 120.570 -0.049 0.000 2.226 204 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 204 I C 2.203 178.320 176.117 0.000 0.000 1.100 204 I CA 1.381 62.673 61.300 -0.013 0.000 1.374 204 I CB -0.631 37.374 38.000 0.007 0.000 1.057 204 I HN 0.333 nan 8.210 nan 0.000 0.413 205 T N -0.402 114.148 114.554 -0.006 0.000 2.821 205 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 205 T C 1.128 175.826 174.700 -0.004 0.000 1.046 205 T CA 1.458 63.557 62.100 -0.002 0.000 1.139 205 T CB -0.480 68.386 68.868 -0.003 0.000 0.871 205 T HN 0.545 nan 8.240 nan 0.000 0.454 206 T N 0.000 114.550 114.554 -0.007 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 -0.010 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658