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_p 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 0.004 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 0.719 121.936 121.223 -0.009 0.000 2.395 2 L HA 0.219 4.559 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 1.863 56.691 54.840 -0.020 0.000 0.826 2 L CB -0.719 41.329 42.059 -0.018 0.000 0.941 2 L HN 0.899 nan 8.230 nan 0.000 0.451 3 E N 2.349 122.541 120.200 -0.012 0.000 2.273 3 E HA -0.235 4.114 4.350 -0.000 0.000 0.198 3 E C 2.017 178.605 176.600 -0.020 0.000 1.002 3 E CA 2.016 58.411 56.400 -0.008 0.000 0.828 3 E CB -0.664 29.040 29.700 0.007 0.000 0.747 3 E HN 0.772 nan 8.360 nan 0.000 0.491 4 K N -1.379 119.003 120.400 -0.030 0.000 2.352 4 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 4 K C 1.925 178.423 176.600 -0.170 0.000 1.038 4 K CA 0.339 56.587 56.287 -0.065 0.000 1.023 4 K CB 0.293 32.794 32.500 0.001 0.000 0.840 4 K HN 0.243 nan 8.250 nan 0.000 0.519 5 I N 2.238 122.737 120.570 -0.119 0.000 2.163 5 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 5 I C 2.308 178.328 176.117 -0.163 0.000 1.081 5 I CA 1.521 62.742 61.300 -0.132 0.000 1.353 5 I CB -0.236 37.717 38.000 -0.079 0.000 1.054 5 I HN 0.098 nan 8.210 nan 0.000 0.407 6 E N 0.353 120.479 120.200 -0.123 0.000 2.048 6 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 6 E C -0.011 176.493 176.600 -0.159 0.000 1.021 6 E CA 2.196 58.530 56.400 -0.110 0.000 0.825 6 E CB -1.885 27.773 29.700 -0.071 0.000 0.756 6 E HN 0.382 nan 8.360 nan 0.000 0.454 7 P HA -0.092 nan 4.420 nan 0.000 0.217 7 P C 1.242 178.214 177.300 -0.547 0.000 1.150 7 P CA 1.923 64.857 63.100 -0.277 0.000 0.832 7 P CB -0.130 31.429 31.700 -0.235 0.000 0.787 8 A N 0.671 122.996 122.820 -0.825 0.000 1.902 8 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 8 A C 2.243 179.681 177.584 -0.243 0.000 1.181 8 A CA 1.867 53.421 52.037 -0.806 0.000 0.623 8 A CB -1.316 17.334 19.000 -0.583 0.000 0.818 8 A HN 0.360 nan 8.150 nan 0.000 0.443 9 Q N -0.633 119.061 119.800 -0.176 0.000 2.245 9 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 9 Q C 1.784 177.756 176.000 -0.046 0.000 0.955 9 Q CA 1.327 57.084 55.803 -0.075 0.000 0.870 9 Q CB -0.385 28.303 28.738 -0.084 0.000 0.945 9 Q HN 0.705 nan 8.270 nan 0.000 0.461 10 E N 2.136 122.289 120.200 -0.078 0.000 2.058 10 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 10 E C 1.919 178.490 176.600 -0.048 0.000 0.997 10 E CA 1.752 58.115 56.400 -0.062 0.000 0.801 10 E CB -0.091 29.576 29.700 -0.055 0.000 0.746 10 E HN 0.452 nan 8.360 nan 0.000 0.450 11 E N -0.687 119.531 120.200 0.029 0.000 2.085 11 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 11 E C 1.983 178.647 176.600 0.107 0.000 0.994 11 E CA 1.896 58.401 56.400 0.176 0.000 0.801 11 E CB -0.417 29.561 29.700 0.464 0.000 0.743 11 E HN 0.600 nan 8.360 nan 0.000 0.453 12 H N -0.267 118.801 119.070 -0.003 0.000 2.363 12 H HA 0.059 4.615 4.556 -0.000 0.000 0.301 12 H C 1.812 176.944 175.328 -0.326 0.000 1.074 12 H CA 1.747 57.753 56.048 -0.071 0.000 1.354 12 H CB 0.145 29.885 29.762 -0.037 0.000 1.397 12 H HN 0.238 nan 8.280 nan 0.000 0.516 13 E N 0.115 120.230 120.200 -0.142 0.000 2.160 13 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 13 E C 2.001 178.372 176.600 -0.382 0.000 0.991 13 E CA 1.074 57.316 56.400 -0.263 0.000 0.810 13 E CB 0.102 29.731 29.700 -0.118 0.000 0.742 13 E HN 0.416 nan 8.360 nan 0.000 0.466 14 K N -0.701 119.458 120.400 -0.403 0.000 2.044 14 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 14 K C 1.092 177.376 176.600 -0.526 0.000 1.049 14 K CA 1.103 57.051 56.287 -0.564 0.000 0.945 14 K CB 0.225 32.171 32.500 -0.923 0.000 0.724 14 K HN 0.120 nan 8.250 nan 0.000 0.440 15 Y N -1.959 118.296 120.300 -0.075 0.000 2.430 15 Y HA 0.223 4.772 4.550 -0.000 0.000 0.254 15 Y C -0.188 175.706 175.900 -0.010 0.000 1.088 15 Y CA -0.344 57.769 58.100 0.021 0.000 1.267 15 Y CB 0.458 38.967 38.460 0.081 0.000 1.204 15 Y HN 0.086 nan 8.280 nan 0.000 0.515 16 H N -0.285 118.641 119.070 -0.240 0.000 2.886 16 H HA -0.139 4.417 4.556 -0.000 0.000 0.294 16 H C -0.075 175.046 175.328 -0.344 0.000 1.246 16 H CA 0.495 56.107 56.048 -0.727 0.000 1.142 16 H CB -1.646 27.905 29.762 -0.352 0.000 1.358 16 H HN 0.182 nan 8.280 nan 0.000 0.406 17 S N 2.065 117.756 115.700 -0.015 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 0.251 58.545 58.200 0.157 0.000 1.065 17 S CB 0.692 64.035 63.200 0.238 0.000 0.807 17 S HN 0.575 nan 8.310 nan 0.000 0.499 18 N N 2.232 121.038 118.700 0.177 0.000 2.294 18 N HA 0.084 4.824 4.740 -0.000 0.000 0.248 18 N C 1.107 176.720 175.510 0.172 0.000 1.300 18 N CA -0.596 52.561 53.050 0.178 0.000 0.925 18 N CB -0.320 38.230 38.487 0.105 0.000 1.188 18 N HN 0.206 nan 8.380 nan 0.000 0.512 19 V N 0.514 120.507 119.914 0.131 0.000 2.233 19 V HA -0.239 3.881 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 2.089 64.455 62.300 0.110 0.000 1.010 19 V CB -0.863 31.006 31.823 0.075 0.000 0.637 19 V HN 0.667 nan 8.190 nan 0.000 0.444 20 K N -0.257 120.193 120.400 0.083 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 0.102 0.000 1.048 20 K CA 1.762 58.094 56.287 0.076 0.000 0.933 20 K CB -0.158 32.365 32.500 0.038 0.000 0.721 20 K HN 0.501 nan 8.250 nan 0.000 0.447 21 E N 1.466 121.728 120.200 0.103 0.000 2.046 21 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 21 E C 1.817 178.529 176.600 0.185 0.000 0.982 21 E CA 1.049 57.522 56.400 0.122 0.000 0.800 21 E CB -0.254 29.505 29.700 0.097 0.000 0.756 21 E HN 0.174 nan 8.360 nan 0.000 0.449 22 L N 0.221 121.578 121.223 0.222 0.000 2.012 22 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 22 L C 2.614 179.663 176.870 0.299 0.000 1.073 22 L CA 1.549 56.581 54.840 0.320 0.000 0.748 22 L CB -0.613 41.615 42.059 0.281 0.000 0.891 22 L HN 0.167 nan 8.230 nan 0.000 0.431 23 S N -1.547 114.274 115.700 0.202 0.000 2.365 23 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 23 S C 1.961 176.651 174.600 0.150 0.000 1.039 23 S CA 1.332 59.629 58.200 0.162 0.000 1.033 23 S CB -0.467 62.807 63.200 0.123 0.000 0.887 23 S HN 0.498 nan 8.310 nan 0.000 0.447 24 H N 1.144 120.247 119.070 0.056 0.000 2.326 24 H HA -0.053 4.502 4.556 -0.000 0.000 0.301 24 H C 2.286 177.591 175.328 -0.039 0.000 1.081 24 H CA 1.974 58.030 56.048 0.013 0.000 1.334 24 H CB -0.130 29.634 29.762 0.004 0.000 1.385 24 H HN 0.205 nan 8.280 nan 0.000 0.504 25 K N 0.231 120.611 120.400 -0.033 0.000 2.097 25 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 25 K C 1.452 177.723 176.600 -0.548 0.000 1.049 25 K CA 1.674 57.752 56.287 -0.349 0.000 0.933 25 K CB -0.330 31.870 32.500 -0.500 0.000 0.717 25 K HN 0.218 nan 8.250 nan 0.000 0.442 26 F N -1.394 118.560 119.950 0.008 0.000 2.706 26 F HA 0.342 4.869 4.527 -0.000 0.000 0.308 26 F C 1.240 177.032 175.800 -0.013 0.000 1.095 26 F CA 0.114 58.116 58.000 0.003 0.000 1.244 26 F CB 0.838 39.854 39.000 0.027 0.000 1.063 26 F HN 0.176 nan 8.300 nan 0.000 0.582 27 G N 2.290 111.154 108.800 0.106 0.000 2.179 27 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 27 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 27 G C 0.372 175.325 174.900 0.087 0.000 1.010 27 G CA 0.392 45.529 45.100 0.061 0.000 0.736 27 G HN 0.535 nan 8.290 nan 0.000 0.513 28 I N -1.749 118.898 120.570 0.128 0.000 2.581 28 I HA 0.651 4.821 4.170 -0.000 0.000 0.288 28 I C -1.815 174.343 176.117 0.069 0.000 1.047 28 I CA -2.655 58.698 61.300 0.089 0.000 1.374 28 I CB 0.900 38.948 38.000 0.081 0.000 1.423 28 I HN -0.126 nan 8.210 nan 0.000 0.549 29 P HA 0.103 nan 4.420 nan 0.000 0.269 29 P C -0.098 177.226 177.300 0.040 0.000 1.209 29 P CA 0.058 63.180 63.100 0.037 0.000 0.776 29 P CB 0.532 32.247 31.700 0.024 0.000 0.876 30 N N 2.023 120.747 118.700 0.039 0.000 2.094 30 N HA -0.168 4.571 4.740 -0.000 0.000 0.191 30 N C 1.433 176.962 175.510 0.031 0.000 1.023 30 N CA 1.526 54.600 53.050 0.040 0.000 0.857 30 N CB -0.488 38.020 38.487 0.035 0.000 1.013 30 N HN 0.268 nan 8.380 nan 0.000 0.426 31 L N 0.033 121.269 121.223 0.022 0.000 2.083 31 L HA -0.081 4.259 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 0.982 55.830 54.840 0.014 0.000 0.752 31 L CB -1.255 40.810 42.059 0.010 0.000 0.899 31 L HN 0.131 nan 8.230 nan 0.000 0.433 32 V N 0.105 120.024 119.914 0.009 0.000 2.343 32 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 32 V C 2.841 178.935 176.094 -0.001 0.000 1.051 32 V CA 1.451 63.751 62.300 -0.000 0.000 1.036 32 V CB -1.133 30.689 31.823 0.000 0.000 0.654 32 V HN 0.434 nan 8.190 nan 0.000 0.451 33 A N 0.353 123.186 122.820 0.021 0.000 1.877 33 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 33 A C 2.426 180.019 177.584 0.015 0.000 1.186 33 A CA 2.123 54.180 52.037 0.034 0.000 0.620 33 A CB -0.596 18.448 19.000 0.072 0.000 0.822 33 A HN 0.486 nan 8.150 nan 0.000 0.443 34 R N -0.200 120.310 120.500 0.016 0.000 2.091 34 R HA -0.261 4.079 4.340 -0.000 0.000 0.238 34 R C 2.422 178.714 176.300 -0.013 0.000 1.136 34 R CA 2.104 58.210 56.100 0.009 0.000 0.959 34 R CB -0.291 30.017 30.300 0.014 0.000 0.856 34 R HN 0.692 nan 8.270 nan 0.000 0.437 35 Q N 0.684 120.473 119.800 -0.020 0.000 2.079 35 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 35 Q C 1.834 177.796 176.000 -0.063 0.000 0.974 35 Q CA 1.958 57.742 55.803 -0.032 0.000 0.840 35 Q CB -0.404 28.319 28.738 -0.025 0.000 0.898 35 Q HN 0.525 nan 8.270 nan 0.000 0.430 36 I N 0.071 120.589 120.570 -0.086 0.000 2.226 36 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 36 I C 2.073 178.016 176.117 -0.289 0.000 1.100 36 I CA 1.074 62.277 61.300 -0.161 0.000 1.374 36 I CB -0.285 37.624 38.000 -0.152 0.000 1.057 36 I HN 0.144 nan 8.210 nan 0.000 0.413 37 V N 1.133 120.905 119.914 -0.237 0.000 2.358 37 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 37 V C 2.122 178.164 176.094 -0.086 0.000 1.047 37 V CA 1.770 63.937 62.300 -0.223 0.000 1.035 37 V CB -0.806 31.013 31.823 -0.006 0.000 0.658 37 V HN 0.431 nan 8.190 nan 0.000 0.452 38 N N 0.973 119.644 118.700 -0.049 0.000 2.142 38 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 38 N C 1.963 177.462 175.510 -0.018 0.000 1.023 38 N CA 1.765 54.806 53.050 -0.015 0.000 0.852 38 N CB -0.535 37.947 38.487 -0.009 0.000 0.998 38 N HN 0.611 nan 8.380 nan 0.000 0.424 39 S N -0.826 114.849 115.700 -0.042 0.000 2.660 39 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 39 S C 0.892 175.481 174.600 -0.019 0.000 0.966 39 S CA -0.429 57.752 58.200 -0.031 0.000 0.940 39 S CB -0.880 62.295 63.200 -0.041 0.000 0.773 39 S HN 0.316 nan 8.310 nan 0.000 0.535 40 C N 1.634 120.926 119.300 -0.013 0.000 2.369 40 C HA 0.792 5.252 4.460 -0.000 0.000 0.358 40 C C 1.945 176.997 174.990 0.103 0.000 1.274 40 C CA -0.261 58.797 59.018 0.068 0.000 1.935 40 C CB -0.067 27.758 27.740 0.142 0.000 2.431 40 C HN 0.630 nan 8.230 nan 0.000 0.545 41 A N 3.833 126.720 122.820 0.111 0.000 1.917 41 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 41 A C 1.814 179.443 177.584 0.073 0.000 1.182 41 A CA 1.820 53.906 52.037 0.081 0.000 0.633 41 A CB -0.370 18.676 19.000 0.076 0.000 0.819 41 A HN 0.937 nan 8.150 nan 0.000 0.448 42 Q N -1.764 118.091 119.800 0.092 0.000 2.246 42 Q HA 0.278 4.618 4.340 -0.000 0.000 0.202 42 Q C -0.314 175.706 176.000 0.033 0.000 0.883 42 Q CA -0.098 55.715 55.803 0.017 0.000 0.952 42 Q CB 0.345 29.020 28.738 -0.106 0.000 1.078 42 Q HN 0.685 nan 8.270 nan 0.000 0.493 55 N N 0.504 119.151 118.700 -0.089 0.000 2.746 55 N HA 0.746 5.486 4.740 -0.000 0.000 0.250 55 N C -0.809 174.651 175.510 -0.083 0.000 1.146 55 N CA 0.557 53.559 53.050 -0.079 0.000 0.828 55 N CB 1.275 39.726 38.487 -0.060 0.000 1.158 55 N HN 1.183 nan 8.380 nan 0.000 0.519 56 A N 1.212 123.968 122.820 -0.107 0.000 2.504 56 A HA 0.686 5.006 4.320 -0.000 0.000 0.285 56 A C -0.767 176.756 177.584 -0.101 0.000 1.261 56 A CA -0.635 51.340 52.037 -0.103 0.000 0.741 56 A CB 0.669 19.592 19.000 -0.129 0.000 1.327 56 A HN 0.472 nan 8.150 nan 0.000 0.441 57 E N -0.602 119.552 120.200 -0.077 0.000 2.415 57 E HA 0.218 4.568 4.350 -0.000 0.000 0.262 57 E C 0.943 177.513 176.600 -0.049 0.000 1.038 57 E CA -0.014 56.360 56.400 -0.044 0.000 0.921 57 E CB 0.742 30.432 29.700 -0.017 0.000 0.950 57 E HN 0.598 nan 8.360 nan 0.000 0.438 58 L N 3.165 124.399 121.223 0.019 0.000 2.131 58 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 58 L C 1.629 178.635 176.870 0.226 0.000 1.092 58 L CA 2.438 57.349 54.840 0.118 0.000 0.759 58 L CB -0.398 41.718 42.059 0.095 0.000 0.903 58 L HN 0.626 nan 8.230 nan 0.000 0.435 59 G N -1.587 107.314 108.800 0.169 0.000 2.985 59 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.209 59 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.209 59 G C 0.476 175.581 174.900 0.342 0.000 1.165 59 G CA 0.347 45.602 45.100 0.260 0.000 0.776 59 G HN 0.366 nan 8.290 nan 0.000 0.541 60 T N 1.134 115.794 114.554 0.178 0.000 2.780 60 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 60 T C -1.101 173.594 174.700 -0.008 0.000 0.949 60 T CA -0.054 62.141 62.100 0.158 0.000 1.074 60 T CB 0.882 69.816 68.868 0.109 0.000 0.910 60 T HN 0.248 nan 8.240 nan 0.000 0.501 61 W N 1.550 122.804 121.300 -0.077 0.000 2.864 61 W HA 0.532 5.192 4.660 -0.000 0.000 0.343 61 W C -0.065 176.388 176.519 -0.110 0.000 1.109 61 W CA -0.884 56.417 57.345 -0.072 0.000 1.192 61 W CB 1.398 30.849 29.460 -0.015 0.000 1.426 61 W HN 0.432 nan 8.180 nan 0.000 0.529 62 Q N 2.149 122.043 119.800 0.156 0.000 2.337 62 Q HA 0.648 4.988 4.340 -0.000 0.000 0.266 62 Q C -0.891 175.157 176.000 0.079 0.000 1.023 62 Q CA -0.967 54.873 55.803 0.062 0.000 0.829 62 Q CB 2.871 31.638 28.738 0.048 0.000 1.306 62 Q HN 0.477 nan 8.270 nan 0.000 0.449 63 M N 1.742 121.298 119.600 -0.075 0.000 2.598 63 M HA 0.501 4.981 4.480 -0.000 0.000 0.317 63 M C -1.716 174.454 176.300 -0.216 0.000 1.179 63 M CA -0.242 55.028 55.300 -0.050 0.000 0.936 63 M CB 1.793 34.363 32.600 -0.050 0.000 1.713 63 M HN 0.660 nan 8.290 nan 0.000 0.460 64 D N 1.063 121.528 120.400 0.109 0.000 2.671 64 D HA 0.470 5.110 4.640 -0.000 0.000 0.273 64 D C -2.001 174.491 176.300 0.321 0.000 1.264 64 D CA -0.222 53.935 54.000 0.261 0.000 0.788 64 D CB 1.945 42.818 40.800 0.121 0.000 1.324 64 D HN 0.728 nan 8.370 nan 0.000 0.424 65 C N 0.372 119.825 119.300 0.256 0.000 2.493 65 C HA 0.931 5.391 4.460 -0.000 0.000 0.326 65 C C -0.061 174.890 174.990 -0.065 0.000 1.200 65 C CA -0.314 58.714 59.018 0.016 0.000 1.739 65 C CB 1.358 29.053 27.740 -0.076 0.000 2.300 65 C HN 0.532 nan 8.230 nan 0.000 0.500 66 T N 0.368 114.788 114.554 -0.224 0.000 2.864 66 T HA 0.590 4.939 4.350 -0.000 0.000 0.299 66 T C -1.711 172.744 174.700 -0.409 0.000 1.166 66 T CA -0.377 61.609 62.100 -0.188 0.000 1.007 66 T CB 0.915 69.723 68.868 -0.100 0.000 1.219 66 T HN 0.791 nan 8.240 nan 0.000 0.506 67 H N 1.075 120.118 119.070 -0.045 0.000 2.572 67 H HA 0.808 5.364 4.556 -0.000 0.000 0.359 67 H C -0.802 174.502 175.328 -0.041 0.000 1.134 67 H CA -0.732 55.292 56.048 -0.039 0.000 1.187 67 H CB 1.700 31.444 29.762 -0.031 0.000 1.597 67 H HN 0.384 nan 8.280 nan 0.000 0.524 68 L N 1.738 123.002 121.223 0.068 0.000 2.543 68 L HA 0.226 4.566 4.340 -0.000 0.000 0.265 68 L C -0.614 176.272 176.870 0.027 0.000 0.945 68 L CA -0.482 54.375 54.840 0.029 0.000 0.869 68 L CB 1.406 43.463 42.059 -0.002 0.000 1.294 68 L HN 0.914 nan 8.230 nan 0.000 0.405 69 E N 3.213 123.427 120.200 0.023 0.000 2.328 69 E HA -0.269 4.081 4.350 -0.000 0.000 0.233 69 E C 0.978 177.591 176.600 0.021 0.000 1.219 69 E CA 0.795 57.206 56.400 0.017 0.000 0.717 69 E CB -1.045 28.662 29.700 0.012 0.000 1.210 69 E HN 1.150 nan 8.360 nan 0.000 0.381 70 G N -0.486 108.334 108.800 0.034 0.000 2.189 70 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.267 70 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.267 70 G C 0.267 175.197 174.900 0.050 0.000 0.975 70 G CA 1.038 46.161 45.100 0.038 0.000 0.644 70 G HN 0.217 nan 8.290 nan 0.000 0.537 71 K N -0.105 120.320 120.400 0.041 0.000 2.098 71 K HA 0.738 5.057 4.320 -0.000 0.000 0.258 71 K C 0.565 177.164 176.600 -0.002 0.000 0.973 71 K CA -0.672 55.625 56.287 0.017 0.000 0.898 71 K CB 0.936 33.432 32.500 -0.005 0.000 1.057 71 K HN 0.205 nan 8.250 nan 0.000 0.447 72 I N 4.273 124.813 120.570 -0.050 0.000 2.304 72 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 72 I C -0.328 175.675 176.117 -0.191 0.000 1.018 72 I CA -0.457 60.739 61.300 -0.175 0.000 1.260 72 I CB 0.634 38.548 38.000 -0.143 0.000 1.390 72 I HN 0.324 nan 8.210 nan 0.000 0.475 73 I N 7.328 127.754 120.570 -0.240 0.000 2.339 73 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 73 I C -0.094 175.891 176.117 -0.219 0.000 0.994 73 I CA -0.464 60.719 61.300 -0.194 0.000 1.191 73 I CB 1.903 39.822 38.000 -0.135 0.000 1.343 73 I HN 0.512 nan 8.210 nan 0.000 0.458 74 I N 7.197 127.599 120.570 -0.280 0.000 2.440 74 I HA 0.471 4.641 4.170 -0.000 0.000 0.294 74 I C -0.910 175.050 176.117 -0.262 0.000 0.995 74 I CA -0.421 60.692 61.300 -0.311 0.000 1.306 74 I CB 1.207 38.881 38.000 -0.542 0.000 1.407 74 I HN 0.247 nan 8.210 nan 0.000 0.501 75 V N 7.069 126.980 119.914 -0.005 0.000 2.638 75 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 75 V C -0.378 175.901 176.094 0.308 0.000 1.052 75 V CA -0.520 61.862 62.300 0.136 0.000 0.885 75 V CB 1.591 33.462 31.823 0.080 0.000 0.999 75 V HN 0.828 nan 8.190 nan 0.000 0.424 76 A N 4.490 127.566 122.820 0.428 0.000 2.355 76 A HA 0.941 5.261 4.320 -0.000 0.000 0.317 76 A C -1.074 176.759 177.584 0.415 0.000 1.094 76 A CA -0.585 51.724 52.037 0.454 0.000 0.764 76 A CB 1.821 21.115 19.000 0.491 0.000 1.230 76 A HN 0.771 nan 8.150 nan 0.000 0.448 77 V N 2.871 122.984 119.914 0.331 0.000 2.531 77 V HA 0.293 4.412 4.120 -0.000 0.000 0.301 77 V C 0.028 176.016 176.094 -0.178 0.000 1.034 77 V CA -0.623 61.736 62.300 0.097 0.000 0.865 77 V CB 1.573 33.400 31.823 0.006 0.000 0.995 77 V HN 0.970 nan 8.190 nan 0.000 0.424 78 H N 3.934 122.500 119.070 -0.841 0.000 3.015 78 H HA 0.180 4.736 4.556 -0.000 0.000 0.268 78 H C 0.797 175.739 175.328 -0.642 0.000 1.113 78 H CA -0.063 55.135 56.048 -1.416 0.000 1.479 78 H CB 1.541 30.242 29.762 -1.767 0.000 1.493 78 H HN 0.554 nan 8.280 nan 0.000 0.486 79 V N 5.335 124.783 119.914 -0.777 0.000 2.332 79 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 79 V C 2.643 178.478 176.094 -0.432 0.000 1.055 79 V CA 2.068 64.096 62.300 -0.453 0.000 1.038 79 V CB -1.003 30.628 31.823 -0.319 0.000 0.651 79 V HN 0.840 nan 8.190 nan 0.000 0.450 80 A N 0.529 122.966 122.820 -0.639 0.000 1.898 80 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 80 A C 2.469 179.940 177.584 -0.187 0.000 1.181 80 A CA 2.305 54.127 52.037 -0.358 0.000 0.620 80 A CB -0.512 18.301 19.000 -0.311 0.000 0.819 80 A HN 0.694 nan 8.150 nan 0.000 0.442 81 S N -2.986 112.657 115.700 -0.096 0.000 2.483 81 S HA 0.402 4.872 4.470 -0.000 0.000 0.221 81 S C 1.504 176.063 174.600 -0.068 0.000 1.030 81 S CA 1.163 59.351 58.200 -0.021 0.000 0.925 81 S CB 0.041 63.257 63.200 0.028 0.000 0.795 81 S HN 1.909 nan 8.310 nan 0.000 0.511 82 G N 0.866 109.603 108.800 -0.105 0.000 2.157 82 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 82 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 82 G C -0.114 174.731 174.900 -0.092 0.000 0.979 82 G CA 0.014 45.049 45.100 -0.109 0.000 0.650 82 G HN 0.617 nan 8.290 nan 0.000 0.529 83 F N 2.126 121.928 119.950 -0.248 0.000 2.538 83 F HA 0.546 5.073 4.527 -0.000 0.000 0.371 83 F C 0.917 176.614 175.800 -0.171 0.000 1.087 83 F CA 0.039 57.881 58.000 -0.264 0.000 1.250 83 F CB 0.349 39.102 39.000 -0.412 0.000 1.110 83 F HN 0.384 nan 8.300 nan 0.000 0.570 84 I N 3.104 123.333 120.570 -0.568 0.000 2.646 84 I HA 0.590 4.760 4.170 -0.000 0.000 0.299 84 I C -1.293 174.709 176.117 -0.191 0.000 1.036 84 I CA -0.743 60.432 61.300 -0.207 0.000 1.074 84 I CB 2.183 40.121 38.000 -0.102 0.000 1.258 84 I HN 0.415 nan 8.210 nan 0.000 0.430 85 E N 4.013 124.331 120.200 0.197 0.000 2.248 85 E HA 0.770 5.119 4.350 -0.000 0.000 0.267 85 E C -1.219 175.607 176.600 0.377 0.000 0.877 85 E CA -0.966 55.626 56.400 0.319 0.000 0.759 85 E CB 2.433 32.408 29.700 0.459 0.000 1.182 85 E HN 0.896 nan 8.360 nan 0.000 0.418 86 A N 2.589 125.582 122.820 0.288 0.000 2.594 86 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 86 A C -1.127 176.495 177.584 0.063 0.000 1.071 86 A CA -0.586 51.533 52.037 0.136 0.000 0.685 86 A CB 2.224 21.258 19.000 0.057 0.000 1.285 86 A HN 0.601 nan 8.150 nan 0.000 0.405 87 E N 0.433 120.561 120.200 -0.120 0.000 2.388 87 E HA 0.495 4.845 4.350 -0.000 0.000 0.280 87 E C -1.864 174.636 176.600 -0.168 0.000 1.019 87 E CA -0.595 55.739 56.400 -0.110 0.000 0.806 87 E CB 2.150 31.788 29.700 -0.103 0.000 1.246 87 E HN 0.519 nan 8.360 nan 0.000 0.443 88 V N 4.511 124.369 119.914 -0.094 0.000 2.498 88 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 88 V C 0.286 176.323 176.094 -0.095 0.000 1.048 88 V CA -0.222 62.021 62.300 -0.094 0.000 0.967 88 V CB 0.642 32.434 31.823 -0.051 0.000 0.988 88 V HN 0.452 nan 8.190 nan 0.000 0.473 89 I N 3.972 124.474 120.570 -0.114 0.000 2.530 89 I HA 0.553 4.722 4.170 -0.000 0.000 0.297 89 I C -1.545 174.536 176.117 -0.060 0.000 1.011 89 I CA -2.297 58.950 61.300 -0.088 0.000 1.107 89 I CB 2.063 39.994 38.000 -0.116 0.000 1.285 89 I HN 0.337 nan 8.210 nan 0.000 0.436 90 P HA -0.149 nan 4.420 nan 0.000 0.215 90 P C -0.204 177.082 177.300 -0.024 0.000 1.153 90 P CA 1.612 64.697 63.100 -0.025 0.000 0.853 90 P CB 0.102 31.792 31.700 -0.016 0.000 0.788 91 Q N -0.918 118.862 119.800 -0.032 0.000 2.418 91 Q HA 0.252 4.592 4.340 -0.000 0.000 0.282 91 Q C -0.690 175.279 176.000 -0.052 0.000 1.044 91 Q CA -0.699 55.086 55.803 -0.031 0.000 0.813 91 Q CB 1.338 30.063 28.738 -0.022 0.000 1.428 91 Q HN -0.050 nan 8.270 nan 0.000 0.402 92 E N 1.453 121.622 120.200 -0.051 0.000 2.705 92 E HA 0.075 4.424 4.350 -0.000 0.000 0.272 92 E C -0.355 176.182 176.600 -0.106 0.000 1.528 92 E CA -0.054 56.292 56.400 -0.090 0.000 1.750 92 E CB -0.047 29.619 29.700 -0.056 0.000 1.439 92 E HN 0.582 nan 8.360 nan 0.000 0.449 93 S N -1.785 113.865 115.700 -0.083 0.000 2.652 93 S HA 0.354 4.823 4.470 -0.000 0.000 0.270 93 S C 1.431 175.985 174.600 -0.076 0.000 1.243 93 S CA -0.446 57.713 58.200 -0.068 0.000 0.999 93 S CB 1.670 64.846 63.200 -0.039 0.000 0.973 93 S HN 0.213 nan 8.310 nan 0.000 0.544 94 G N 0.833 109.601 108.800 -0.053 0.000 2.440 94 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 94 G HA3 -0.250 3.710 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 0.933 46.017 45.100 -0.025 0.000 0.767 94 G HN 0.841 nan 8.290 nan 0.000 0.552 95 R N -0.370 120.132 120.500 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 57.623 56.100 0.016 0.000 0.952 95 R CB -0.254 30.050 30.300 0.006 0.000 0.850 95 R HN 0.226 nan 8.270 nan 0.000 0.433 96 Q N -0.110 119.698 119.800 0.013 0.000 2.124 96 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 96 Q C 2.070 178.115 176.000 0.074 0.000 0.977 96 Q CA 2.140 57.957 55.803 0.024 0.000 0.850 96 Q CB -0.385 28.343 28.738 -0.017 0.000 0.901 96 Q HN 0.428 nan 8.270 nan 0.000 0.429 97 T N 1.407 115.996 114.554 0.057 0.000 2.674 97 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 97 T C 1.908 176.734 174.700 0.210 0.000 1.039 97 T CA 1.617 63.807 62.100 0.149 0.000 1.150 97 T CB -0.386 68.522 68.868 0.067 0.000 0.864 97 T HN 0.426 nan 8.240 nan 0.000 0.427 98 A N 1.429 124.332 122.820 0.138 0.000 1.917 98 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 98 A C 2.228 179.875 177.584 0.106 0.000 1.182 98 A CA 1.326 53.436 52.037 0.122 0.000 0.633 98 A CB -0.890 18.162 19.000 0.087 0.000 0.819 98 A HN 0.326 nan 8.150 nan 0.000 0.448 99 L N -1.884 119.401 121.223 0.104 0.000 2.017 99 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 99 L C 2.277 179.235 176.870 0.147 0.000 1.073 99 L CA 1.759 56.656 54.840 0.095 0.000 0.745 99 L CB -1.394 40.715 42.059 0.083 0.000 0.894 99 L HN 0.510 nan 8.230 nan 0.000 0.432 100 F N -0.540 119.431 119.950 0.036 0.000 2.134 100 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 100 F C 2.413 178.238 175.800 0.042 0.000 1.097 100 F CA 1.307 59.335 58.000 0.047 0.000 1.264 100 F CB -0.409 38.632 39.000 0.068 0.000 1.001 100 F HN -0.010 nan 8.300 nan 0.000 0.479 101 L N -0.351 120.877 121.223 0.008 0.000 2.012 101 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 101 L C 2.483 179.284 176.870 -0.116 0.000 1.073 101 L CA 1.569 56.349 54.840 -0.099 0.000 0.748 101 L CB -0.610 41.473 42.059 0.040 0.000 0.891 101 L HN 0.239 nan 8.230 nan 0.000 0.431 102 L N -0.352 120.851 121.223 -0.034 0.000 2.042 102 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 102 L C 2.658 179.487 176.870 -0.068 0.000 1.076 102 L CA 1.515 56.341 54.840 -0.024 0.000 0.749 102 L CB -0.400 41.652 42.059 -0.012 0.000 0.893 102 L HN 0.283 nan 8.230 nan 0.000 0.432 103 K N -0.376 119.967 120.400 -0.095 0.000 2.002 103 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 103 K C 2.013 178.499 176.600 -0.190 0.000 1.048 103 K CA 1.234 57.453 56.287 -0.113 0.000 0.930 103 K CB -0.349 32.110 32.500 -0.068 0.000 0.714 103 K HN 0.040 nan 8.250 nan 0.000 0.438 104 L N 1.079 122.112 121.223 -0.317 0.000 2.013 104 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 104 L C 2.236 178.960 176.870 -0.243 0.000 1.073 104 L CA 1.978 56.618 54.840 -0.333 0.000 0.753 104 L CB -0.675 41.050 42.059 -0.556 0.000 0.890 104 L HN 0.203 nan 8.230 nan 0.000 0.432 105 A N -1.759 120.941 122.820 -0.201 0.000 2.119 105 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 105 A C 2.351 179.875 177.584 -0.100 0.000 1.153 105 A CA 1.348 53.310 52.037 -0.126 0.000 0.692 105 A CB -0.773 18.194 19.000 -0.054 0.000 0.799 105 A HN 0.592 nan 8.150 nan 0.000 0.458 106 S N -1.302 114.327 115.700 -0.119 0.000 2.561 106 S HA 0.061 4.531 4.470 -0.000 0.000 0.225 106 S C 1.697 176.171 174.600 -0.211 0.000 0.977 106 S CA 0.737 58.869 58.200 -0.113 0.000 0.926 106 S CB -0.080 63.070 63.200 -0.085 0.000 0.769 106 S HN 0.626 nan 8.310 nan 0.000 0.533 107 R N -1.232 119.060 120.500 -0.347 0.000 2.215 107 R HA 0.334 4.674 4.340 -0.000 0.000 0.190 107 R C -0.465 175.430 176.300 -0.676 0.000 0.968 107 R CA 0.160 55.864 56.100 -0.660 0.000 1.122 107 R CB 0.310 29.949 30.300 -1.102 0.000 1.151 107 R HN 0.405 nan 8.270 nan 0.000 0.582 108 W N 1.766 122.982 121.300 -0.140 0.000 2.639 108 W HA 0.386 5.045 4.660 -0.000 0.000 0.347 108 W C -2.179 174.287 176.519 -0.087 0.000 1.067 108 W CA -2.479 54.801 57.345 -0.108 0.000 1.218 108 W CB 0.657 30.040 29.460 -0.128 0.000 1.393 108 W HN -0.173 nan 8.180 nan 0.000 0.557 109 P HA 0.133 nan 4.420 nan 0.000 0.252 109 P C -0.239 177.188 177.300 0.211 0.000 1.727 109 P CA 0.279 63.477 63.100 0.164 0.000 1.134 109 P CB -0.114 31.674 31.700 0.148 0.000 1.876 110 I N 2.022 122.650 120.570 0.097 0.000 2.416 110 I HA 0.032 4.202 4.170 -0.000 0.000 0.288 110 I C 1.180 177.355 176.117 0.096 0.000 1.051 110 I CA 0.477 61.824 61.300 0.077 0.000 1.375 110 I CB 1.168 39.077 38.000 -0.152 0.000 1.407 110 I HN 0.195 nan 8.210 nan 0.000 0.516 111 T N 3.834 118.489 114.554 0.169 0.000 3.038 111 T HA 0.021 4.370 4.350 -0.000 0.000 0.244 111 T C -0.207 174.600 174.700 0.178 0.000 1.016 111 T CA 0.528 62.708 62.100 0.134 0.000 1.098 111 T CB 0.034 68.982 68.868 0.133 0.000 0.954 111 T HN 0.604 nan 8.240 nan 0.000 0.469 112 H N 0.357 119.483 119.070 0.094 0.000 2.877 112 H HA 0.612 5.168 4.556 -0.000 0.000 0.347 112 H C -1.629 173.753 175.328 0.091 0.000 1.042 112 H CA -0.801 55.286 56.048 0.065 0.000 1.276 112 H CB 0.647 30.436 29.762 0.046 0.000 1.681 112 H HN 0.062 nan 8.280 nan 0.000 0.521 113 L N 5.207 126.178 121.223 -0.420 0.000 2.322 113 L HA 0.422 4.761 4.340 -0.000 0.000 0.281 113 L C -1.079 175.437 176.870 -0.590 0.000 1.014 113 L CA -0.886 53.724 54.840 -0.384 0.000 0.815 113 L CB 0.971 42.911 42.059 -0.198 0.000 1.247 113 L HN 0.882 nan 8.230 nan 0.000 0.421 114 H N 2.619 121.374 119.070 -0.525 0.000 2.609 114 H HA 0.596 5.152 4.556 -0.000 0.000 0.344 114 H C -0.813 174.308 175.328 -0.345 0.000 1.040 114 H CA -0.196 55.595 56.048 -0.428 0.000 1.216 114 H CB 1.587 31.191 29.762 -0.263 0.000 1.529 114 H HN 0.669 nan 8.280 nan 0.000 0.519 115 T N 1.270 115.297 114.554 -0.878 0.000 2.812 115 T HA 0.349 4.699 4.350 -0.000 0.000 0.294 115 T C -0.329 174.135 174.700 -0.395 0.000 1.159 115 T CA -0.944 60.766 62.100 -0.650 0.000 1.008 115 T CB 1.411 69.747 68.868 -0.886 0.000 1.289 115 T HN 0.591 nan 8.240 nan 0.000 0.514 116 D N 0.360 120.687 120.400 -0.123 0.000 2.356 116 D HA 0.160 4.800 4.640 -0.000 0.000 0.258 116 D C 0.316 176.777 176.300 0.268 0.000 1.279 116 D CA -0.512 53.547 54.000 0.098 0.000 1.016 116 D CB -0.106 40.782 40.800 0.147 0.000 1.107 116 D HN 0.576 nan 8.370 nan 0.000 0.544 117 N N -1.796 117.030 118.700 0.210 0.000 2.314 117 N HA 0.242 4.982 4.740 -0.000 0.000 0.200 117 N C 0.328 175.921 175.510 0.138 0.000 1.135 117 N CA 0.032 53.167 53.050 0.142 0.000 0.835 117 N CB 0.488 38.998 38.487 0.040 0.000 0.989 117 N HN 0.560 nan 8.380 nan 0.000 0.478 118 G N 0.311 109.257 108.800 0.243 0.000 2.187 118 G HA2 0.089 4.049 3.960 -0.000 0.000 0.239 118 G HA3 0.089 4.049 3.960 -0.000 0.000 0.239 118 G C 1.210 176.138 174.900 0.047 0.000 1.200 118 G CA 0.180 45.361 45.100 0.135 0.000 0.888 118 G HN 0.285 nan 8.290 nan 0.000 0.482 119 A N 3.104 125.913 122.820 -0.017 0.000 1.958 119 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 119 A C 2.418 179.971 177.584 -0.052 0.000 1.178 119 A CA 2.167 54.184 52.037 -0.035 0.000 0.642 119 A CB -0.431 18.546 19.000 -0.039 0.000 0.816 119 A HN 0.873 nan 8.150 nan 0.000 0.453 120 N N -0.593 118.020 118.700 -0.144 0.000 2.120 120 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 120 N C 1.313 176.762 175.510 -0.101 0.000 1.024 120 N CA 1.849 54.777 53.050 -0.204 0.000 0.852 120 N CB -0.853 37.391 38.487 -0.405 0.000 1.003 120 N HN 0.413 nan 8.380 nan 0.000 0.424 121 F N 1.503 121.515 119.950 0.104 0.000 2.367 121 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 121 F C 2.228 178.178 175.800 0.250 0.000 1.094 121 F CA 1.260 59.371 58.000 0.186 0.000 1.409 121 F CB -0.915 38.218 39.000 0.223 0.000 1.064 121 F HN 0.214 nan 8.300 nan 0.000 0.528 122 T N -2.691 112.010 114.554 0.246 0.000 3.163 122 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 122 T C 0.781 175.506 174.700 0.041 0.000 1.056 122 T CA 0.075 62.191 62.100 0.027 0.000 0.947 122 T CB -0.875 67.847 68.868 -0.245 0.000 1.016 122 T HN 0.118 nan 8.240 nan 0.000 0.554 123 S N 0.500 116.250 115.700 0.083 0.000 2.589 123 S HA 0.198 4.668 4.470 -0.000 0.000 0.265 123 S C 1.240 175.879 174.600 0.065 0.000 1.342 123 S CA -0.447 57.782 58.200 0.048 0.000 1.005 123 S CB 1.202 64.422 63.200 0.033 0.000 0.909 123 S HN 0.184 nan 8.310 nan 0.000 0.555 124 Q N 0.417 120.241 119.800 0.039 0.000 2.123 124 Q HA -0.002 4.338 4.340 -0.000 0.000 0.199 124 Q C 2.076 178.110 176.000 0.057 0.000 0.966 124 Q CA 1.964 57.791 55.803 0.039 0.000 0.845 124 Q CB -0.359 28.388 28.738 0.014 0.000 0.907 124 Q HN 0.944 nan 8.270 nan 0.000 0.439 125 E N -1.242 118.990 120.200 0.054 0.000 2.106 125 E HA -0.121 4.229 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 0.990 57.427 56.400 0.062 0.000 0.806 125 E CB 0.176 29.901 29.700 0.042 0.000 0.750 125 E HN 0.197 nan 8.360 nan 0.000 0.458 126 V N 1.442 121.427 119.914 0.119 0.000 2.358 126 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 126 V C 2.464 178.670 176.094 0.186 0.000 1.047 126 V CA 1.829 64.227 62.300 0.164 0.000 1.035 126 V CB -0.466 31.483 31.823 0.211 0.000 0.658 126 V HN 0.261 nan 8.190 nan 0.000 0.452 127 K N -0.784 119.725 120.400 0.180 0.000 2.113 127 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 127 K C 2.225 178.964 176.600 0.232 0.000 1.047 127 K CA 1.579 57.984 56.287 0.196 0.000 0.928 127 K CB -0.118 32.471 32.500 0.148 0.000 0.716 127 K HN 0.263 nan 8.250 nan 0.000 0.446 128 M N 0.340 120.062 119.600 0.204 0.000 2.099 128 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 128 M C 2.305 178.838 176.300 0.389 0.000 1.067 128 M CA 1.056 56.525 55.300 0.281 0.000 1.124 128 M CB -0.725 31.977 32.600 0.171 0.000 1.353 128 M HN -0.031 nan 8.290 nan 0.000 0.410 129 V N 0.695 120.765 119.914 0.260 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 2.002 64.450 62.300 0.246 0.000 1.027 129 V CB -1.348 30.566 31.823 0.151 0.000 0.646 129 V HN 0.511 nan 8.190 nan 0.000 0.447 130 A N -0.951 122.011 122.820 0.236 0.000 1.908 130 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 130 A C 1.971 179.689 177.584 0.224 0.000 1.181 130 A CA 2.228 54.383 52.037 0.196 0.000 0.627 130 A CB -0.984 18.127 19.000 0.185 0.000 0.818 130 A HN 0.786 nan 8.150 nan 0.000 0.445 131 W N -1.024 120.356 121.300 0.133 0.000 2.381 131 W HA -0.150 4.510 4.660 -0.000 0.000 0.301 131 W C 2.005 178.606 176.519 0.136 0.000 1.205 131 W CA 1.682 59.098 57.345 0.119 0.000 1.285 131 W CB -0.536 28.996 29.460 0.119 0.000 1.133 131 W HN 0.466 nan 8.180 nan 0.000 0.521 132 W N 0.848 122.083 121.300 -0.108 0.000 2.381 132 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 132 W C 2.095 178.404 176.519 -0.350 0.000 1.205 132 W CA 2.236 59.324 57.345 -0.428 0.000 1.285 132 W CB -0.461 28.974 29.460 -0.042 0.000 1.133 132 W HN -0.205 nan 8.180 nan 0.000 0.521 133 I N 0.482 121.033 120.570 -0.032 0.000 2.353 133 I HA 0.049 4.219 4.170 -0.000 0.000 0.248 133 I C 1.604 177.562 176.117 -0.265 0.000 1.119 133 I CA 1.945 63.140 61.300 -0.174 0.000 1.417 133 I CB -1.660 36.366 38.000 0.044 0.000 1.078 133 I HN 0.256 nan 8.210 nan 0.000 0.421 134 G N 2.288 110.966 108.800 -0.202 0.000 2.683 134 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.234 134 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.234 134 G C -0.288 174.579 174.900 -0.054 0.000 1.135 134 G CA -0.435 44.562 45.100 -0.171 0.000 0.975 134 G HN 0.269 nan 8.290 nan 0.000 0.511 135 I N 0.201 120.776 120.570 0.008 0.000 2.433 135 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 135 I C 0.463 176.631 176.117 0.084 0.000 1.001 135 I CA -0.848 60.480 61.300 0.046 0.000 1.119 135 I CB 1.929 39.952 38.000 0.038 0.000 1.289 135 I HN 0.238 nan 8.210 nan 0.000 0.438 136 E N 6.104 126.373 120.200 0.114 0.000 2.283 136 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 136 E C -1.053 175.635 176.600 0.146 0.000 1.027 136 E CA -0.457 56.031 56.400 0.148 0.000 0.843 136 E CB 1.030 30.824 29.700 0.157 0.000 1.062 136 E HN 0.523 nan 8.360 nan 0.000 0.401 137 Q N 1.556 121.401 119.800 0.074 0.000 2.309 137 Q HA 0.413 4.753 4.340 -0.000 0.000 0.264 137 Q C -0.931 174.953 176.000 -0.192 0.000 1.008 137 Q CA -0.835 54.878 55.803 -0.150 0.000 0.853 137 Q CB 2.095 30.730 28.738 -0.172 0.000 1.314 137 Q HN 0.551 nan 8.270 nan 0.000 0.448 138 S N 0.785 116.220 115.700 -0.442 0.000 2.569 138 S HA 0.815 5.285 4.470 -0.000 0.000 0.280 138 S C -1.151 173.013 174.600 -0.727 0.000 1.111 138 S CA -0.725 57.340 58.200 -0.225 0.000 0.887 138 S CB 1.045 64.446 63.200 0.335 0.000 1.095 138 S HN 0.425 nan 8.310 nan 0.000 0.476 139 F N 0.306 120.270 119.950 0.022 0.000 2.576 139 F HA 0.811 5.338 4.527 -0.000 0.000 0.313 139 F C 1.152 176.949 175.800 -0.004 0.000 1.078 139 F CA 0.317 58.236 58.000 -0.136 0.000 0.921 139 F CB 1.914 40.894 39.000 -0.033 0.000 1.232 139 F HN 1.186 nan 8.300 nan 0.000 0.459 140 G N 0.620 109.485 108.800 0.109 0.000 2.650 140 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.264 140 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.264 140 G C -1.008 174.068 174.900 0.293 0.000 1.263 140 G CA -0.375 44.836 45.100 0.184 0.000 0.960 140 G HN 0.760 nan 8.290 nan 0.000 0.548 141 V N 3.732 123.804 119.914 0.262 0.000 2.432 141 V HA 0.520 4.640 4.120 -0.000 0.000 0.275 141 V C -1.596 174.605 176.094 0.178 0.000 1.043 141 V CA -0.876 61.543 62.300 0.199 0.000 0.925 141 V CB 1.171 33.061 31.823 0.112 0.000 0.985 141 V HN 0.577 nan 8.190 nan 0.000 0.466 142 P HA 0.084 nan 4.420 nan 0.000 0.272 142 P C 0.261 177.543 177.300 -0.029 0.000 1.223 142 P CA -0.179 62.764 63.100 -0.262 0.000 0.784 142 P CB 0.497 31.945 31.700 -0.420 0.000 0.923 143 Y N 1.674 121.917 120.300 -0.095 0.000 2.274 143 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 143 Y C 0.789 176.652 175.900 -0.063 0.000 1.145 143 Y CA 1.234 59.302 58.100 -0.054 0.000 1.203 143 Y CB -0.204 38.224 38.460 -0.053 0.000 0.984 143 Y HN 0.277 nan 8.280 nan 0.000 0.533 144 N N 0.881 119.534 118.700 -0.079 0.000 2.414 144 N HA 0.146 4.886 4.740 -0.000 0.000 0.256 144 N C -2.173 173.259 175.510 -0.130 0.000 1.029 144 N CA -2.377 50.592 53.050 -0.134 0.000 0.948 144 N CB 1.372 39.817 38.487 -0.071 0.000 1.102 144 N HN -0.034 nan 8.380 nan 0.000 0.496 145 P HA -0.169 nan 4.420 nan 0.000 0.213 145 P C -0.235 177.020 177.300 -0.073 0.000 1.170 145 P CA 1.403 64.442 63.100 -0.101 0.000 0.898 145 P CB -0.020 31.618 31.700 -0.103 0.000 0.787 146 Q N -0.571 119.186 119.800 -0.071 0.000 2.474 146 Q HA 0.174 4.514 4.340 -0.000 0.000 0.256 146 Q C 0.773 176.731 176.000 -0.069 0.000 1.048 146 Q CA 0.653 56.420 55.803 -0.060 0.000 0.922 146 Q CB 0.112 28.816 28.738 -0.058 0.000 1.288 146 Q HN 0.149 nan 8.270 nan 0.000 0.484 147 S N -0.454 115.208 115.700 -0.062 0.000 2.765 147 S HA -0.240 4.229 4.470 -0.000 0.000 0.266 147 S C -0.156 174.404 174.600 -0.067 0.000 1.302 147 S CA 1.268 59.423 58.200 -0.075 0.000 1.274 147 S CB -1.335 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 1.446 121.218 119.800 -0.047 0.000 2.296 148 Q HA 0.560 4.900 4.340 -0.000 0.000 0.257 148 Q C 1.056 177.063 176.000 0.011 0.000 0.942 148 Q CA 1.058 56.852 55.803 -0.016 0.000 0.939 148 Q CB 0.627 29.358 28.738 -0.012 0.000 1.198 148 Q HN 1.597 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 -0.231 3.729 3.960 -0.000 0.000 0.234 149 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.234 149 G C 0.418 175.346 174.900 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 0.422 120.356 119.914 0.034 0.000 2.283 150 V HA -0.199 3.920 4.120 -0.000 0.000 0.243 150 V C 2.959 179.085 176.094 0.053 0.000 1.039 150 V CA 2.380 64.697 62.300 0.029 0.000 1.016 150 V CB -0.604 31.211 31.823 -0.013 0.000 0.650 150 V HN 0.495 nan 8.190 nan 0.000 0.449 151 V N -0.030 119.916 119.914 0.055 0.000 2.287 151 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 151 V C 2.378 178.520 176.094 0.080 0.000 1.053 151 V CA 2.168 64.507 62.300 0.066 0.000 1.027 151 V CB -1.081 30.779 31.823 0.061 0.000 0.646 151 V HN 0.507 nan 8.190 nan 0.000 0.447 152 E N 1.181 121.433 120.200 0.087 0.000 2.058 152 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 152 E C 2.324 179.023 176.600 0.165 0.000 0.997 152 E CA 1.684 58.151 56.400 0.112 0.000 0.801 152 E CB -0.755 29.012 29.700 0.112 0.000 0.746 152 E HN 0.604 nan 8.360 nan 0.000 0.450 153 A N 0.805 123.700 122.820 0.124 0.000 1.883 153 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 153 A C 2.115 179.775 177.584 0.127 0.000 1.186 153 A CA 1.726 53.822 52.037 0.098 0.000 0.624 153 A CB -0.447 18.618 19.000 0.109 0.000 0.822 153 A HN 0.132 nan 8.150 nan 0.000 0.444 154 M N 0.215 119.925 119.600 0.184 0.000 2.106 154 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 154 M C 1.748 178.115 176.300 0.112 0.000 1.068 154 M CA 1.406 56.823 55.300 0.196 0.000 1.100 154 M CB -1.772 30.894 32.600 0.110 0.000 1.351 154 M HN 0.433 nan 8.290 nan 0.000 0.404 155 N N -0.039 118.692 118.700 0.052 0.000 2.091 155 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 155 N C 1.632 177.069 175.510 -0.122 0.000 1.021 155 N CA 1.315 54.338 53.050 -0.045 0.000 0.862 155 N CB -0.638 37.792 38.487 -0.094 0.000 1.018 155 N HN 0.539 nan 8.380 nan 0.000 0.429 156 H N -0.214 118.803 119.070 -0.088 0.000 2.326 156 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 156 H C 1.803 177.050 175.328 -0.136 0.000 1.081 156 H CA 1.099 57.059 56.048 -0.146 0.000 1.334 156 H CB -0.259 29.358 29.762 -0.242 0.000 1.385 156 H HN 0.418 nan 8.280 nan 0.000 0.504 157 H N 0.451 119.592 119.070 0.118 0.000 2.353 157 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 157 H C 2.518 177.860 175.328 0.023 0.000 1.103 157 H CA 1.029 57.109 56.048 0.053 0.000 1.293 157 H CB -0.519 29.259 29.762 0.028 0.000 1.372 157 H HN 0.194 nan 8.280 nan 0.000 0.501 158 L N 1.514 122.810 121.223 0.122 0.000 2.012 158 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 158 L C 2.184 179.073 176.870 0.031 0.000 1.073 158 L CA 1.790 56.664 54.840 0.057 0.000 0.748 158 L CB -0.418 41.658 42.059 0.028 0.000 0.891 158 L HN 0.004 nan 8.230 nan 0.000 0.431 159 K N -0.692 119.712 120.400 0.006 0.000 2.057 159 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 159 K C 1.876 178.484 176.600 0.014 0.000 1.049 159 K CA 1.408 57.691 56.287 -0.007 0.000 0.931 159 K CB -0.252 32.220 32.500 -0.046 0.000 0.714 159 K HN 0.368 nan 8.250 nan 0.000 0.440 160 N N 1.016 119.736 118.700 0.034 0.000 2.104 160 N HA -0.205 4.534 4.740 -0.000 0.000 0.190 160 N C 1.818 177.338 175.510 0.017 0.000 1.024 160 N CA 1.223 54.294 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 0.160 nan 8.380 nan 0.000 0.424 161 Q N 0.822 120.643 119.800 0.034 0.000 2.079 161 Q HA 0.060 4.399 4.340 -0.000 0.000 0.200 161 Q C 1.915 177.926 176.000 0.018 0.000 0.974 161 Q CA 0.928 56.746 55.803 0.025 0.000 0.840 161 Q CB -0.265 28.502 28.738 0.048 0.000 0.898 161 Q HN 0.296 nan 8.270 nan 0.000 0.430 162 I N 0.206 120.791 120.570 0.024 0.000 2.194 162 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 162 I C 2.311 178.434 176.117 0.010 0.000 1.093 162 I CA 1.674 62.987 61.300 0.022 0.000 1.355 162 I CB -1.451 36.558 38.000 0.015 0.000 1.046 162 I HN 0.304 nan 8.210 nan 0.000 0.413 163 S N 1.212 116.911 115.700 -0.003 0.000 2.359 163 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 163 S C 2.150 176.727 174.600 -0.038 0.000 1.035 163 S CA 1.286 59.478 58.200 -0.013 0.000 1.018 163 S CB -0.168 63.025 63.200 -0.012 0.000 0.876 163 S HN 0.414 nan 8.310 nan 0.000 0.448 164 R N 0.789 121.234 120.500 -0.091 0.000 2.193 164 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 164 R C 2.007 178.246 176.300 -0.102 0.000 1.110 164 R CA 1.520 57.484 56.100 -0.226 0.000 0.988 164 R CB -0.446 29.551 30.300 -0.504 0.000 0.871 164 R HN 0.737 nan 8.270 nan 0.000 0.458 165 I N -3.020 117.553 120.570 0.005 0.000 4.147 165 I HA 0.260 4.430 4.170 -0.000 0.000 0.329 165 I C 1.560 177.711 176.117 0.056 0.000 1.424 165 I CA -0.331 61.018 61.300 0.082 0.000 1.127 165 I CB 0.391 38.464 38.000 0.122 0.000 1.128 165 I HN -0.218 nan 8.210 nan 0.000 0.417 166 R N 2.894 123.414 120.500 0.033 0.000 2.119 166 R HA -0.213 4.127 4.340 -0.000 0.000 0.246 166 R C 1.487 177.804 176.300 0.029 0.000 1.146 166 R CA 2.574 58.691 56.100 0.028 0.000 0.962 166 R CB -0.507 29.803 30.300 0.018 0.000 0.863 166 R HN 0.581 nan 8.270 nan 0.000 0.442 167 E N -0.013 120.207 120.200 0.033 0.000 2.511 167 E HA -0.072 4.277 4.350 -0.000 0.000 0.196 167 E C 1.257 177.873 176.600 0.027 0.000 1.066 167 E CA 0.563 56.980 56.400 0.028 0.000 0.871 167 E CB -0.082 29.635 29.700 0.029 0.000 0.863 167 E HN 0.512 nan 8.360 nan 0.000 0.520 168 Q N 0.004 119.823 119.800 0.032 0.000 2.425 168 Q HA 0.340 4.680 4.340 -0.000 0.000 0.204 168 Q C 0.032 176.046 176.000 0.023 0.000 0.933 168 Q CA 0.484 56.303 55.803 0.026 0.000 0.939 168 Q CB 0.610 29.367 28.738 0.032 0.000 1.044 168 Q HN 0.241 nan 8.270 nan 0.000 0.513 169 A N -0.173 122.661 122.820 0.024 0.000 2.605 169 A HA 0.389 4.709 4.320 -0.000 0.000 0.294 169 A C -0.544 177.052 177.584 0.019 0.000 1.062 169 A CA -0.789 51.261 52.037 0.022 0.000 0.682 169 A CB 0.972 19.987 19.000 0.026 0.000 1.278 169 A HN -0.071 nan 8.150 nan 0.000 0.410 170 N N 0.484 119.193 118.700 0.015 0.000 2.124 170 N HA 0.000 4.740 4.740 -0.000 0.000 0.189 170 N C 1.031 176.549 175.510 0.013 0.000 1.050 170 N CA 1.984 55.042 53.050 0.013 0.000 0.848 170 N CB -0.772 37.721 38.487 0.011 0.000 1.027 170 N HN 0.917 nan 8.380 nan 0.000 0.435 171 T N 0.035 114.596 114.554 0.013 0.000 2.903 171 T HA 0.181 4.531 4.350 -0.000 0.000 0.314 171 T C 1.730 176.438 174.700 0.013 0.000 1.078 171 T CA -0.298 61.809 62.100 0.011 0.000 1.114 171 T CB 0.870 69.745 68.868 0.011 0.000 0.987 171 T HN 0.028 nan 8.240 nan 0.000 0.548 172 I N 0.820 121.396 120.570 0.009 0.000 2.406 172 I HA -0.100 4.070 4.170 -0.000 0.000 0.249 172 I C 2.468 178.589 176.117 0.008 0.000 1.122 172 I CA 1.042 62.347 61.300 0.008 0.000 1.431 172 I CB -0.388 37.612 38.000 0.002 0.000 1.087 172 I HN 0.731 nan 8.210 nan 0.000 0.424 173 E N 0.600 120.803 120.200 0.005 0.000 2.086 173 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 173 E C 2.056 178.668 176.600 0.020 0.000 1.012 173 E CA 2.226 58.630 56.400 0.007 0.000 0.812 173 E CB -0.440 29.264 29.700 0.008 0.000 0.743 173 E HN 0.368 nan 8.360 nan 0.000 0.453 174 T N 0.266 114.834 114.554 0.023 0.000 2.732 174 T HA -0.077 4.273 4.350 -0.000 0.000 0.261 174 T C 1.855 176.579 174.700 0.040 0.000 1.040 174 T CA 0.832 62.950 62.100 0.031 0.000 1.145 174 T CB -0.278 68.606 68.868 0.027 0.000 0.866 174 T HN 0.019 nan 8.240 nan 0.000 0.427 175 I N 1.199 121.790 120.570 0.035 0.000 2.335 175 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 175 I C 2.249 178.396 176.117 0.050 0.000 1.129 175 I CA 0.820 62.146 61.300 0.043 0.000 1.402 175 I CB -0.339 37.682 38.000 0.034 0.000 1.069 175 I HN 0.031 nan 8.210 nan 0.000 0.424 176 V N 0.374 120.311 119.914 0.038 0.000 2.261 176 V HA -0.311 3.808 4.120 -0.000 0.000 0.246 176 V C 2.447 178.578 176.094 0.062 0.000 1.047 176 V CA 2.147 64.469 62.300 0.037 0.000 1.015 176 V CB -0.627 31.205 31.823 0.015 0.000 0.642 176 V HN 0.369 nan 8.190 nan 0.000 0.446 177 L N -1.186 120.078 121.223 0.069 0.000 2.079 177 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 177 L C 2.520 179.466 176.870 0.127 0.000 1.081 177 L CA 1.799 56.697 54.840 0.097 0.000 0.752 177 L CB -0.535 41.577 42.059 0.087 0.000 0.896 177 L HN 0.337 nan 8.230 nan 0.000 0.433 178 M N -0.701 118.968 119.600 0.116 0.000 2.132 178 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 178 M C 2.541 178.957 176.300 0.193 0.000 1.065 178 M CA 1.778 57.172 55.300 0.155 0.000 1.122 178 M CB -0.467 32.208 32.600 0.126 0.000 1.365 178 M HN 0.304 nan 8.290 nan 0.000 0.411 179 A N -0.086 122.814 122.820 0.134 0.000 1.902 179 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 179 A C 2.245 179.887 177.584 0.095 0.000 1.181 179 A CA 1.563 53.667 52.037 0.112 0.000 0.623 179 A CB -1.001 18.042 19.000 0.071 0.000 0.818 179 A HN 0.287 nan 8.150 nan 0.000 0.443 180 V N -0.331 119.636 119.914 0.088 0.000 2.287 180 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 180 V C 2.473 178.601 176.094 0.058 0.000 1.053 180 V CA 2.591 64.916 62.300 0.040 0.000 1.027 180 V CB -1.086 30.770 31.823 0.054 0.000 0.646 180 V HN 0.865 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 -0.237 4.319 4.556 -0.000 0.000 0.297 181 H C 2.266 177.681 175.328 0.145 0.000 1.097 181 H CA 2.594 58.747 56.048 0.176 0.000 1.285 181 H CB -0.539 29.317 29.762 0.156 0.000 1.368 181 H HN 0.451 nan 8.280 nan 0.000 0.495 182 C N 0.239 119.598 119.300 0.098 0.000 2.432 182 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 182 C C 2.905 177.867 174.990 -0.046 0.000 1.249 182 C CA 1.327 60.367 59.018 0.037 0.000 1.725 182 C CB -0.995 26.838 27.740 0.157 0.000 2.028 182 C HN 0.650 nan 8.230 nan 0.000 0.477 183 M N 0.751 120.316 119.600 -0.058 0.000 2.175 183 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 183 M C 1.704 177.877 176.300 -0.212 0.000 1.063 183 M CA 1.420 56.654 55.300 -0.110 0.000 1.119 183 M CB -0.555 31.984 32.600 -0.102 0.000 1.377 183 M HN 0.436 nan 8.290 nan 0.000 0.415 184 N N -0.413 118.095 118.700 -0.321 0.000 2.376 184 N HA 0.014 4.753 4.740 -0.000 0.000 0.177 184 N C 1.051 176.197 175.510 -0.607 0.000 1.024 184 N CA 1.170 53.895 53.050 -0.542 0.000 0.893 184 N CB 0.123 38.128 38.487 -0.804 0.000 0.980 184 N HN 0.264 nan 8.380 nan 0.000 0.439 185 F N 0.146 119.947 119.950 -0.249 0.000 2.752 185 F HA 0.306 4.833 4.527 -0.000 0.000 0.310 185 F C 1.461 177.127 175.800 -0.224 0.000 1.097 185 F CA 0.151 57.992 58.000 -0.264 0.000 1.238 185 F CB 0.650 39.370 39.000 -0.468 0.000 1.061 185 F HN -0.191 nan 8.300 nan 0.000 0.591 186 K N 0.247 120.618 120.400 -0.048 0.000 2.402 186 K HA 0.279 4.599 4.320 -0.000 0.000 0.203 186 K C 0.236 176.843 176.600 0.011 0.000 1.077 186 K CA 0.056 56.334 56.287 -0.014 0.000 1.051 186 K CB 0.658 33.154 32.500 -0.006 0.000 0.907 186 K HN 0.126 nan 8.250 nan 0.000 0.554 187 R N 1.658 122.142 120.500 -0.027 0.000 2.265 187 R HA 0.288 4.628 4.340 -0.000 0.000 0.314 187 R C -0.083 176.191 176.300 -0.042 0.000 1.053 187 R CA -0.213 55.870 56.100 -0.028 0.000 0.931 187 R CB 1.250 31.512 30.300 -0.062 0.000 1.024 187 R HN -0.051 nan 8.270 nan 0.000 0.457 188 R N 1.489 121.974 120.500 -0.025 0.000 2.621 188 R HA 0.598 4.938 4.340 -0.000 0.000 0.292 188 R C -0.642 175.634 176.300 -0.041 0.000 0.969 188 R CA -0.289 55.781 56.100 -0.049 0.000 0.887 188 R CB 1.851 32.118 30.300 -0.055 0.000 1.180 188 R HN 0.841 nan 8.270 nan 0.000 0.450 189 G N 1.122 109.888 108.800 -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 -0.139 174.729 174.900 -0.054 0.000 1.208 189 G CA 0.045 45.118 45.100 -0.045 0.000 0.946 189 G HN 1.123 nan 8.290 nan 0.000 0.481 190 G N -0.948 107.823 108.800 -0.049 0.000 2.645 190 G HA2 0.109 4.069 3.960 -0.000 0.000 0.239 190 G HA3 0.109 4.069 3.960 -0.000 0.000 0.239 190 G C 1.058 175.933 174.900 -0.042 0.000 1.331 190 G CA 0.663 45.733 45.100 -0.050 0.000 0.890 190 G HN 1.882 nan 8.290 nan 0.000 0.572 191 I N 1.139 121.684 120.570 -0.042 0.000 2.142 191 I HA 0.146 4.316 4.170 -0.000 0.000 0.240 191 I C 2.574 178.672 176.117 -0.032 0.000 1.078 191 I CA 3.075 64.355 61.300 -0.034 0.000 1.343 191 I CB -0.697 37.282 38.000 -0.034 0.000 1.046 191 I HN 1.107 nan 8.210 nan 0.000 0.405 192 G N -0.486 108.290 108.800 -0.039 0.000 3.609 192 G HA2 0.056 4.016 3.960 -0.000 0.000 0.280 192 G HA3 0.056 4.016 3.960 -0.000 0.000 0.280 192 G C -0.035 174.837 174.900 -0.048 0.000 1.155 192 G CA 0.062 45.140 45.100 -0.037 0.000 0.876 192 G HN 0.405 nan 8.290 nan 0.000 0.535 193 D N 0.668 121.039 120.400 -0.049 0.000 2.740 193 D HA -0.167 4.473 4.640 -0.000 0.000 0.231 193 D C 0.801 177.034 176.300 -0.111 0.000 1.194 193 D CA 1.181 55.143 54.000 -0.063 0.000 0.673 193 D CB -1.002 39.773 40.800 -0.042 0.000 0.995 193 D HN 0.634 nan 8.370 nan 0.000 0.411 194 M N -2.437 117.100 119.600 -0.105 0.000 2.690 194 M HA 0.512 4.992 4.480 -0.000 0.000 0.302 194 M C 0.520 176.753 176.300 -0.110 0.000 1.234 194 M CA -1.000 54.223 55.300 -0.128 0.000 0.853 194 M CB 1.979 34.519 32.600 -0.101 0.000 1.748 194 M HN -0.063 nan 8.290 nan 0.000 0.469 195 T N -2.352 112.136 114.554 -0.110 0.000 2.882 195 T HA 0.383 4.733 4.350 -0.000 0.000 0.287 195 T C -2.218 172.419 174.700 -0.104 0.000 1.014 195 T CA -1.337 60.702 62.100 -0.102 0.000 1.049 195 T CB 0.668 69.484 68.868 -0.086 0.000 1.001 195 T HN 0.485 nan 8.240 nan 0.000 0.525 196 P HA -0.153 nan 4.420 nan 0.000 0.216 196 P C 1.960 179.254 177.300 -0.010 0.000 1.153 196 P CA 1.297 64.353 63.100 -0.073 0.000 0.858 196 P CB -0.151 31.484 31.700 -0.110 0.000 0.789 197 S N -0.583 115.083 115.700 -0.057 0.000 2.359 197 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 197 S C 1.866 176.408 174.600 -0.096 0.000 1.039 197 S CA 1.724 59.876 58.200 -0.079 0.000 1.042 197 S CB -0.860 62.101 63.200 -0.398 0.000 0.915 197 S HN 0.178 nan 8.310 nan 0.000 0.439 198 E N 0.365 120.528 120.200 -0.063 0.000 2.058 198 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 198 E C 2.495 179.051 176.600 -0.074 0.000 0.997 198 E CA 1.119 57.493 56.400 -0.043 0.000 0.801 198 E CB -0.225 29.451 29.700 -0.040 0.000 0.746 198 E HN 0.434 nan 8.360 nan 0.000 0.450 199 R N 0.543 120.991 120.500 -0.088 0.000 2.081 199 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 199 R C 2.479 178.700 176.300 -0.132 0.000 1.131 199 R CA 1.064 57.109 56.100 -0.091 0.000 0.960 199 R CB -0.247 30.005 30.300 -0.081 0.000 0.856 199 R HN 0.132 nan 8.270 nan 0.000 0.436 200 L N 0.827 121.919 121.223 -0.217 0.000 1.994 200 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 200 L C 1.970 178.656 176.870 -0.306 0.000 1.071 200 L CA 1.656 56.252 54.840 -0.406 0.000 0.745 200 L CB -0.536 41.050 42.059 -0.790 0.000 0.892 200 L HN 0.116 nan 8.230 nan 0.000 0.431 201 I N 0.373 120.815 120.570 -0.213 0.000 2.194 201 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 201 I C 2.345 178.428 176.117 -0.058 0.000 1.093 201 I CA 1.726 62.978 61.300 -0.081 0.000 1.355 201 I CB -0.744 37.248 38.000 -0.013 0.000 1.046 201 I HN 0.460 nan 8.210 nan 0.000 0.413 202 N N -0.246 118.416 118.700 -0.064 0.000 2.188 202 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 202 N C 1.881 177.365 175.510 -0.043 0.000 1.018 202 N CA 1.300 54.325 53.050 -0.043 0.000 0.858 202 N CB -0.052 38.411 38.487 -0.041 0.000 0.989 202 N HN 0.242 nan 8.380 nan 0.000 0.426 203 M N -0.366 119.196 119.600 -0.064 0.000 2.132 203 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 203 M C 1.819 178.099 176.300 -0.033 0.000 1.065 203 M CA 1.122 56.395 55.300 -0.046 0.000 1.122 203 M CB -0.272 32.301 32.600 -0.044 0.000 1.365 203 M HN 0.213 nan 8.290 nan 0.000 0.411 204 I N -0.159 120.381 120.570 -0.050 0.000 2.226 204 I HA -0.267 3.903 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 1.394 62.685 61.300 -0.014 0.000 1.374 204 I CB -0.638 37.366 38.000 0.006 0.000 1.057 204 I HN 0.334 nan 8.210 nan 0.000 0.413 205 T N -0.418 114.132 114.554 -0.006 0.000 2.821 205 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 205 T C 1.126 175.824 174.700 -0.004 0.000 1.046 205 T CA 1.453 63.552 62.100 -0.002 0.000 1.139 205 T CB -0.483 68.384 68.868 -0.003 0.000 0.871 205 T HN 0.546 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