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_d 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 0.695 121.912 121.223 -0.009 0.000 2.395 2 L HA 0.228 4.568 4.340 -0.000 0.000 0.218 2 L C 2.170 179.026 176.870 -0.024 0.000 1.130 2 L CA 1.848 56.676 54.840 -0.020 0.000 0.826 2 L CB -0.713 41.335 42.059 -0.018 0.000 0.941 2 L HN 0.898 nan 8.230 nan 0.000 0.451 3 E N 2.361 122.554 120.200 -0.012 0.000 2.273 3 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 3 E C 2.016 178.605 176.600 -0.019 0.000 1.002 3 E CA 2.031 58.426 56.400 -0.008 0.000 0.828 3 E CB -0.669 29.036 29.700 0.007 0.000 0.747 3 E HN 0.773 nan 8.360 nan 0.000 0.491 4 K N -1.381 119.002 120.400 -0.029 0.000 2.352 4 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 4 K C 1.929 178.428 176.600 -0.168 0.000 1.038 4 K CA 0.339 56.587 56.287 -0.064 0.000 1.023 4 K CB 0.293 32.793 32.500 0.001 0.000 0.840 4 K HN 0.241 nan 8.250 nan 0.000 0.519 5 I N 2.258 122.757 120.570 -0.118 0.000 2.163 5 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 5 I C 2.310 178.330 176.117 -0.161 0.000 1.081 5 I CA 1.532 62.753 61.300 -0.131 0.000 1.353 5 I CB -0.242 37.712 38.000 -0.078 0.000 1.054 5 I HN 0.101 nan 8.210 nan 0.000 0.407 6 E N 0.335 120.462 120.200 -0.122 0.000 2.048 6 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 6 E C -0.007 176.499 176.600 -0.158 0.000 1.021 6 E CA 2.184 58.519 56.400 -0.109 0.000 0.825 6 E CB -1.871 27.787 29.700 -0.070 0.000 0.756 6 E HN 0.384 nan 8.360 nan 0.000 0.454 7 P HA -0.092 nan 4.420 nan 0.000 0.217 7 P C 1.250 178.224 177.300 -0.544 0.000 1.150 7 P CA 1.923 64.858 63.100 -0.276 0.000 0.832 7 P CB -0.131 31.427 31.700 -0.237 0.000 0.787 8 A N 0.679 123.007 122.820 -0.820 0.000 1.902 8 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 8 A C 2.242 179.680 177.584 -0.243 0.000 1.181 8 A CA 1.889 53.446 52.037 -0.799 0.000 0.623 8 A CB -1.328 17.324 19.000 -0.580 0.000 0.818 8 A HN 0.361 nan 8.150 nan 0.000 0.443 9 Q N -0.639 119.056 119.800 -0.176 0.000 2.245 9 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 9 Q C 1.783 177.754 176.000 -0.047 0.000 0.955 9 Q CA 1.332 57.090 55.803 -0.076 0.000 0.870 9 Q CB -0.381 28.307 28.738 -0.083 0.000 0.945 9 Q HN 0.709 nan 8.270 nan 0.000 0.461 10 E N 2.132 122.285 120.200 -0.079 0.000 2.058 10 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 10 E C 1.919 178.488 176.600 -0.051 0.000 0.997 10 E CA 1.741 58.103 56.400 -0.064 0.000 0.801 10 E CB -0.090 29.577 29.700 -0.056 0.000 0.746 10 E HN 0.450 nan 8.360 nan 0.000 0.450 11 E N -0.671 119.544 120.200 0.025 0.000 2.085 11 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 11 E C 1.983 178.643 176.600 0.099 0.000 0.994 11 E CA 1.901 58.402 56.400 0.167 0.000 0.801 11 E CB -0.420 29.552 29.700 0.454 0.000 0.743 11 E HN 0.598 nan 8.360 nan 0.000 0.453 12 H N -0.271 118.795 119.070 -0.007 0.000 2.363 12 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 12 H C 1.803 176.937 175.328 -0.324 0.000 1.074 12 H CA 1.745 57.750 56.048 -0.072 0.000 1.354 12 H CB 0.148 29.888 29.762 -0.038 0.000 1.397 12 H HN 0.241 nan 8.280 nan 0.000 0.516 13 E N 0.093 120.208 120.200 -0.143 0.000 2.160 13 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 13 E C 1.990 178.361 176.600 -0.382 0.000 0.991 13 E CA 1.049 57.291 56.400 -0.263 0.000 0.810 13 E CB 0.108 29.737 29.700 -0.118 0.000 0.742 13 E HN 0.415 nan 8.360 nan 0.000 0.466 14 K N -0.710 119.448 120.400 -0.403 0.000 2.067 14 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 14 K C 1.075 177.365 176.600 -0.517 0.000 1.048 14 K CA 1.071 57.024 56.287 -0.557 0.000 0.954 14 K CB 0.236 32.191 32.500 -0.910 0.000 0.737 14 K HN 0.117 nan 8.250 nan 0.000 0.444 15 Y N -1.933 118.323 120.300 -0.075 0.000 2.430 15 Y HA 0.223 4.773 4.550 -0.000 0.000 0.254 15 Y C -0.187 175.705 175.900 -0.012 0.000 1.088 15 Y CA -0.349 57.764 58.100 0.021 0.000 1.267 15 Y CB 0.451 38.959 38.460 0.081 0.000 1.204 15 Y HN 0.084 nan 8.280 nan 0.000 0.515 16 H N -0.278 118.646 119.070 -0.243 0.000 2.886 16 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 16 H C -0.078 175.043 175.328 -0.345 0.000 1.246 16 H CA 0.499 56.108 56.048 -0.731 0.000 1.142 16 H CB -1.640 27.910 29.762 -0.352 0.000 1.358 16 H HN 0.181 nan 8.280 nan 0.000 0.406 17 S N 2.057 117.749 115.700 -0.014 0.000 2.593 17 S HA -0.011 4.459 4.470 -0.000 0.000 0.300 17 S C 1.268 176.010 174.600 0.238 0.000 1.267 17 S CA 0.232 58.527 58.200 0.159 0.000 1.065 17 S CB 0.706 64.050 63.200 0.239 0.000 0.807 17 S HN 0.575 nan 8.310 nan 0.000 0.499 18 N N 2.230 121.036 118.700 0.178 0.000 2.285 18 N HA 0.080 4.820 4.740 -0.000 0.000 0.262 18 N C 1.106 176.719 175.510 0.172 0.000 1.299 18 N CA -0.584 52.573 53.050 0.179 0.000 0.930 18 N CB -0.335 38.215 38.487 0.106 0.000 1.157 18 N HN 0.207 nan 8.380 nan 0.000 0.532 19 V N 0.484 120.476 119.914 0.131 0.000 2.237 19 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 19 V C 2.346 178.506 176.094 0.109 0.000 1.046 19 V CA 2.068 64.434 62.300 0.110 0.000 1.007 19 V CB -0.862 31.006 31.823 0.075 0.000 0.638 19 V HN 0.663 nan 8.190 nan 0.000 0.445 20 K N -0.244 120.207 120.400 0.084 0.000 2.152 20 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 20 K C 2.164 178.826 176.600 0.103 0.000 1.048 20 K CA 1.777 58.110 56.287 0.077 0.000 0.933 20 K CB -0.159 32.364 32.500 0.039 0.000 0.721 20 K HN 0.501 nan 8.250 nan 0.000 0.447 21 E N 1.464 121.726 120.200 0.104 0.000 2.046 21 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 21 E C 1.820 178.533 176.600 0.188 0.000 0.982 21 E CA 1.054 57.529 56.400 0.124 0.000 0.800 21 E CB -0.253 29.506 29.700 0.099 0.000 0.756 21 E HN 0.175 nan 8.360 nan 0.000 0.449 22 L N 0.220 121.578 121.223 0.224 0.000 2.012 22 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 22 L C 2.611 179.660 176.870 0.300 0.000 1.073 22 L CA 1.540 56.573 54.840 0.321 0.000 0.748 22 L CB -0.603 41.623 42.059 0.279 0.000 0.891 22 L HN 0.167 nan 8.230 nan 0.000 0.431 23 S N -1.537 114.284 115.700 0.203 0.000 2.365 23 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 23 S C 1.959 176.649 174.600 0.150 0.000 1.039 23 S CA 1.339 59.636 58.200 0.162 0.000 1.033 23 S CB -0.472 62.802 63.200 0.123 0.000 0.887 23 S HN 0.499 nan 8.310 nan 0.000 0.447 24 H N 1.168 120.272 119.070 0.058 0.000 2.326 24 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 24 H C 2.287 177.593 175.328 -0.038 0.000 1.081 24 H CA 1.978 58.034 56.048 0.014 0.000 1.334 24 H CB -0.133 29.632 29.762 0.005 0.000 1.385 24 H HN 0.207 nan 8.280 nan 0.000 0.504 25 K N 0.232 120.613 120.400 -0.032 0.000 2.097 25 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 25 K C 1.438 177.708 176.600 -0.549 0.000 1.049 25 K CA 1.680 57.758 56.287 -0.348 0.000 0.933 25 K CB -0.330 31.875 32.500 -0.493 0.000 0.717 25 K HN 0.221 nan 8.250 nan 0.000 0.442 26 F N -1.377 118.577 119.950 0.008 0.000 2.706 26 F HA 0.343 4.870 4.527 -0.000 0.000 0.308 26 F C 1.222 177.014 175.800 -0.013 0.000 1.095 26 F CA 0.098 58.100 58.000 0.003 0.000 1.244 26 F CB 0.864 39.880 39.000 0.026 0.000 1.063 26 F HN 0.174 nan 8.300 nan 0.000 0.582 27 G N 2.301 111.165 108.800 0.107 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 0.365 175.318 174.900 0.087 0.000 1.010 27 G CA 0.392 45.529 45.100 0.061 0.000 0.736 27 G HN 0.536 nan 8.290 nan 0.000 0.513 28 I N -1.768 118.878 120.570 0.127 0.000 2.581 28 I HA 0.652 4.822 4.170 -0.000 0.000 0.288 28 I C -1.814 174.344 176.117 0.068 0.000 1.047 28 I CA -2.671 58.681 61.300 0.088 0.000 1.374 28 I CB 0.903 38.951 38.000 0.080 0.000 1.423 28 I HN -0.127 nan 8.210 nan 0.000 0.549 29 P HA 0.104 nan 4.420 nan 0.000 0.269 29 P C -0.091 177.233 177.300 0.039 0.000 1.209 29 P CA 0.057 63.179 63.100 0.037 0.000 0.776 29 P CB 0.532 32.246 31.700 0.024 0.000 0.876 30 N N 2.011 120.734 118.700 0.039 0.000 2.094 30 N HA -0.170 4.569 4.740 -0.000 0.000 0.191 30 N C 1.433 176.962 175.510 0.030 0.000 1.023 30 N CA 1.531 54.605 53.050 0.040 0.000 0.857 30 N CB -0.487 38.021 38.487 0.035 0.000 1.013 30 N HN 0.270 nan 8.380 nan 0.000 0.426 31 L N 0.021 121.257 121.223 0.021 0.000 2.083 31 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 31 L C 2.127 179.002 176.870 0.008 0.000 1.083 31 L CA 0.979 55.827 54.840 0.013 0.000 0.752 31 L CB -1.242 40.822 42.059 0.010 0.000 0.899 31 L HN 0.132 nan 8.230 nan 0.000 0.433 32 V N 0.082 120.002 119.914 0.009 0.000 2.358 32 V HA -0.217 3.902 4.120 -0.000 0.000 0.246 32 V C 2.838 178.931 176.094 -0.002 0.000 1.047 32 V CA 1.437 63.736 62.300 -0.001 0.000 1.035 32 V CB -1.125 30.698 31.823 -0.000 0.000 0.658 32 V HN 0.432 nan 8.190 nan 0.000 0.452 33 A N 0.363 123.195 122.820 0.020 0.000 1.877 33 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 33 A C 2.426 180.018 177.584 0.014 0.000 1.186 33 A CA 2.112 54.169 52.037 0.034 0.000 0.620 33 A CB -0.596 18.447 19.000 0.071 0.000 0.822 33 A HN 0.483 nan 8.150 nan 0.000 0.443 34 R N -0.196 120.313 120.500 0.016 0.000 2.091 34 R HA -0.263 4.077 4.340 -0.000 0.000 0.238 34 R C 2.423 178.714 176.300 -0.014 0.000 1.136 34 R CA 2.116 58.222 56.100 0.009 0.000 0.959 34 R CB -0.288 30.020 30.300 0.014 0.000 0.856 34 R HN 0.696 nan 8.270 nan 0.000 0.437 35 Q N 0.662 120.450 119.800 -0.020 0.000 2.119 35 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 35 Q C 1.835 177.797 176.000 -0.064 0.000 0.972 35 Q CA 1.939 57.722 55.803 -0.032 0.000 0.847 35 Q CB -0.400 28.322 28.738 -0.026 0.000 0.903 35 Q HN 0.522 nan 8.270 nan 0.000 0.433 36 I N 0.080 120.598 120.570 -0.087 0.000 2.226 36 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 36 I C 2.070 178.014 176.117 -0.289 0.000 1.100 36 I CA 1.077 62.280 61.300 -0.161 0.000 1.374 36 I CB -0.284 37.624 38.000 -0.152 0.000 1.057 36 I HN 0.145 nan 8.210 nan 0.000 0.413 37 V N 1.131 120.902 119.914 -0.237 0.000 2.358 37 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 37 V C 2.123 178.165 176.094 -0.087 0.000 1.047 37 V CA 1.769 63.934 62.300 -0.224 0.000 1.035 37 V CB -0.805 31.014 31.823 -0.007 0.000 0.658 37 V HN 0.431 nan 8.190 nan 0.000 0.452 38 N N 0.986 119.657 118.700 -0.049 0.000 2.142 38 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 38 N C 1.957 177.457 175.510 -0.018 0.000 1.023 38 N CA 1.770 54.811 53.050 -0.015 0.000 0.852 38 N CB -0.537 37.945 38.487 -0.009 0.000 0.998 38 N HN 0.612 nan 8.380 nan 0.000 0.424 39 S N -0.843 114.832 115.700 -0.042 0.000 2.660 39 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 39 S C 0.886 175.474 174.600 -0.019 0.000 0.966 39 S CA -0.436 57.745 58.200 -0.031 0.000 0.940 39 S CB -0.883 62.293 63.200 -0.041 0.000 0.773 39 S HN 0.314 nan 8.310 nan 0.000 0.535 40 C N 1.641 120.934 119.300 -0.013 0.000 2.369 40 C HA 0.791 5.251 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 -0.258 58.800 59.018 0.068 0.000 1.935 40 C CB -0.074 27.750 27.740 0.141 0.000 2.431 40 C HN 0.632 nan 8.230 nan 0.000 0.545 41 A N 3.846 126.733 122.820 0.111 0.000 1.917 41 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 41 A C 1.811 179.439 177.584 0.074 0.000 1.182 41 A CA 1.824 53.910 52.037 0.082 0.000 0.633 41 A CB -0.376 18.670 19.000 0.077 0.000 0.819 41 A HN 0.937 nan 8.150 nan 0.000 0.448 42 Q N -1.750 118.105 119.800 0.092 0.000 2.222 42 Q HA 0.279 4.619 4.340 -0.000 0.000 0.206 42 Q C -0.321 175.698 176.000 0.032 0.000 0.877 42 Q CA -0.101 55.712 55.803 0.016 0.000 0.958 42 Q CB 0.333 29.006 28.738 -0.108 0.000 1.075 42 Q HN 0.685 nan 8.270 nan 0.000 0.483 55 N N 0.504 119.151 118.700 -0.089 0.000 2.746 55 N HA 0.745 5.485 4.740 -0.000 0.000 0.250 55 N C -0.805 174.655 175.510 -0.083 0.000 1.146 55 N CA 0.557 53.559 53.050 -0.079 0.000 0.828 55 N CB 1.266 39.717 38.487 -0.060 0.000 1.158 55 N HN 1.181 nan 8.380 nan 0.000 0.519 56 A N 1.206 123.962 122.820 -0.107 0.000 2.504 56 A HA 0.687 5.007 4.320 -0.000 0.000 0.285 56 A C -0.762 176.762 177.584 -0.101 0.000 1.261 56 A CA -0.634 51.341 52.037 -0.104 0.000 0.741 56 A CB 0.669 19.591 19.000 -0.131 0.000 1.327 56 A HN 0.473 nan 8.150 nan 0.000 0.441 57 E N -0.600 119.553 120.200 -0.078 0.000 2.398 57 E HA 0.221 4.570 4.350 -0.000 0.000 0.263 57 E C 0.948 177.519 176.600 -0.049 0.000 1.046 57 E CA -0.023 56.350 56.400 -0.044 0.000 0.908 57 E CB 0.750 30.439 29.700 -0.018 0.000 0.963 57 E HN 0.597 nan 8.360 nan 0.000 0.431 58 L N 3.195 124.430 121.223 0.020 0.000 2.131 58 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 58 L C 1.631 178.639 176.870 0.230 0.000 1.092 58 L CA 2.461 57.373 54.840 0.121 0.000 0.759 58 L CB -0.413 41.704 42.059 0.097 0.000 0.903 58 L HN 0.628 nan 8.230 nan 0.000 0.435 59 G N -1.615 107.288 108.800 0.172 0.000 2.985 59 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.209 59 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.209 59 G C 0.475 175.582 174.900 0.344 0.000 1.165 59 G CA 0.345 45.602 45.100 0.263 0.000 0.776 59 G HN 0.366 nan 8.290 nan 0.000 0.541 60 T N 1.178 115.839 114.554 0.179 0.000 2.749 60 T HA 0.386 4.736 4.350 -0.000 0.000 0.295 60 T C -1.090 173.604 174.700 -0.011 0.000 0.936 60 T CA -0.052 62.143 62.100 0.159 0.000 1.060 60 T CB 0.843 69.776 68.868 0.108 0.000 0.904 60 T HN 0.248 nan 8.240 nan 0.000 0.500 61 W N 1.605 122.860 121.300 -0.076 0.000 2.864 61 W HA 0.533 5.193 4.660 -0.000 0.000 0.343 61 W C -0.033 176.419 176.519 -0.111 0.000 1.109 61 W CA -0.889 56.413 57.345 -0.073 0.000 1.192 61 W CB 1.368 30.818 29.460 -0.017 0.000 1.426 61 W HN 0.434 nan 8.180 nan 0.000 0.529 62 Q N 2.162 122.053 119.800 0.151 0.000 2.337 62 Q HA 0.651 4.991 4.340 -0.000 0.000 0.266 62 Q C -0.885 175.161 176.000 0.076 0.000 1.023 62 Q CA -0.972 54.867 55.803 0.060 0.000 0.829 62 Q CB 2.879 31.645 28.738 0.046 0.000 1.306 62 Q HN 0.478 nan 8.270 nan 0.000 0.449 63 M N 1.714 121.268 119.600 -0.077 0.000 2.602 63 M HA 0.503 4.983 4.480 -0.000 0.000 0.312 63 M C -1.720 174.449 176.300 -0.218 0.000 1.181 63 M CA -0.242 55.026 55.300 -0.055 0.000 0.910 63 M CB 1.816 34.379 32.600 -0.062 0.000 1.723 63 M HN 0.666 nan 8.290 nan 0.000 0.459 64 D N 1.006 121.466 120.400 0.101 0.000 2.710 64 D HA 0.475 5.115 4.640 -0.000 0.000 0.276 64 D C -2.009 174.483 176.300 0.319 0.000 1.267 64 D CA -0.221 53.932 54.000 0.255 0.000 0.772 64 D CB 1.935 42.807 40.800 0.120 0.000 1.299 64 D HN 0.730 nan 8.370 nan 0.000 0.421 65 C N 0.322 119.776 119.300 0.255 0.000 2.493 65 C HA 0.933 5.393 4.460 -0.000 0.000 0.326 65 C C -0.090 174.864 174.990 -0.060 0.000 1.200 65 C CA -0.314 58.716 59.018 0.019 0.000 1.739 65 C CB 1.386 29.082 27.740 -0.072 0.000 2.300 65 C HN 0.532 nan 8.230 nan 0.000 0.500 66 T N 0.344 114.768 114.554 -0.218 0.000 2.864 66 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 66 T C -1.724 172.737 174.700 -0.397 0.000 1.166 66 T CA -0.373 61.620 62.100 -0.179 0.000 1.007 66 T CB 0.924 69.734 68.868 -0.097 0.000 1.219 66 T HN 0.791 nan 8.240 nan 0.000 0.506 67 H N 1.043 120.086 119.070 -0.045 0.000 2.572 67 H HA 0.807 5.363 4.556 -0.000 0.000 0.359 67 H C -0.814 174.489 175.328 -0.041 0.000 1.134 67 H CA -0.729 55.296 56.048 -0.039 0.000 1.187 67 H CB 1.708 31.451 29.762 -0.031 0.000 1.597 67 H HN 0.389 nan 8.280 nan 0.000 0.524 68 L N 1.719 122.982 121.223 0.067 0.000 2.543 68 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 68 L C -0.608 176.279 176.870 0.027 0.000 0.945 68 L CA -0.482 54.376 54.840 0.029 0.000 0.869 68 L CB 1.409 43.467 42.059 -0.002 0.000 1.294 68 L HN 0.914 nan 8.230 nan 0.000 0.405 69 E N 3.219 123.433 120.200 0.024 0.000 2.328 69 E HA -0.270 4.080 4.350 -0.000 0.000 0.233 69 E C 0.972 177.585 176.600 0.022 0.000 1.219 69 E CA 0.796 57.207 56.400 0.018 0.000 0.717 69 E CB -1.046 28.661 29.700 0.012 0.000 1.210 69 E HN 1.151 nan 8.360 nan 0.000 0.381 70 G N -0.487 108.334 108.800 0.035 0.000 2.168 70 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.263 70 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.263 70 G C 0.259 175.189 174.900 0.049 0.000 0.977 70 G CA 1.021 46.145 45.100 0.039 0.000 0.659 70 G HN 0.214 nan 8.290 nan 0.000 0.533 71 K N -0.104 120.321 120.400 0.041 0.000 2.098 71 K HA 0.740 5.060 4.320 -0.000 0.000 0.258 71 K C 0.555 177.152 176.600 -0.005 0.000 0.973 71 K CA -0.670 55.626 56.287 0.016 0.000 0.898 71 K CB 0.945 33.441 32.500 -0.006 0.000 1.057 71 K HN 0.205 nan 8.250 nan 0.000 0.447 72 I N 4.295 124.832 120.570 -0.054 0.000 2.304 72 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 72 I C -0.333 175.668 176.117 -0.194 0.000 1.018 72 I CA -0.467 60.725 61.300 -0.180 0.000 1.260 72 I CB 0.645 38.557 38.000 -0.148 0.000 1.390 72 I HN 0.326 nan 8.210 nan 0.000 0.475 73 I N 7.316 127.741 120.570 -0.242 0.000 2.339 73 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 73 I C -0.092 175.893 176.117 -0.220 0.000 0.994 73 I CA -0.466 60.717 61.300 -0.194 0.000 1.191 73 I CB 1.907 39.826 38.000 -0.134 0.000 1.343 73 I HN 0.511 nan 8.210 nan 0.000 0.458 74 I N 7.182 127.585 120.570 -0.279 0.000 2.396 74 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 74 I C -0.911 175.051 176.117 -0.259 0.000 0.999 74 I CA -0.424 60.690 61.300 -0.310 0.000 1.310 74 I CB 1.205 38.879 38.000 -0.544 0.000 1.404 74 I HN 0.248 nan 8.210 nan 0.000 0.496 75 V N 7.111 127.020 119.914 -0.008 0.000 2.577 75 V HA 0.712 4.832 4.120 -0.000 0.000 0.303 75 V C -0.355 175.921 176.094 0.303 0.000 1.042 75 V CA -0.514 61.865 62.300 0.132 0.000 0.872 75 V CB 1.584 33.453 31.823 0.078 0.000 0.998 75 V HN 0.830 nan 8.190 nan 0.000 0.423 76 A N 4.503 127.577 122.820 0.424 0.000 2.355 76 A HA 0.943 5.263 4.320 -0.000 0.000 0.317 76 A C -1.078 176.750 177.584 0.407 0.000 1.094 76 A CA -0.588 51.720 52.037 0.451 0.000 0.764 76 A CB 1.834 21.131 19.000 0.494 0.000 1.230 76 A HN 0.769 nan 8.150 nan 0.000 0.448 77 V N 2.878 122.987 119.914 0.326 0.000 2.531 77 V HA 0.288 4.408 4.120 -0.000 0.000 0.301 77 V C 0.006 175.984 176.094 -0.193 0.000 1.034 77 V CA -0.620 61.734 62.300 0.090 0.000 0.865 77 V CB 1.568 33.393 31.823 0.003 0.000 0.995 77 V HN 0.973 nan 8.190 nan 0.000 0.424 78 H N 3.961 122.517 119.070 -0.857 0.000 3.015 78 H HA 0.177 4.733 4.556 -0.000 0.000 0.268 78 H C 0.808 175.748 175.328 -0.647 0.000 1.113 78 H CA -0.046 55.145 56.048 -1.428 0.000 1.479 78 H CB 1.543 30.245 29.762 -1.767 0.000 1.493 78 H HN 0.552 nan 8.280 nan 0.000 0.486 79 V N 5.361 124.805 119.914 -0.784 0.000 2.324 79 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 79 V C 2.645 178.480 176.094 -0.431 0.000 1.060 79 V CA 2.094 64.120 62.300 -0.457 0.000 1.042 79 V CB -1.013 30.616 31.823 -0.323 0.000 0.650 79 V HN 0.842 nan 8.190 nan 0.000 0.450 80 A N 0.491 122.930 122.820 -0.635 0.000 1.930 80 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 80 A C 2.466 179.942 177.584 -0.180 0.000 1.175 80 A CA 2.284 54.110 52.037 -0.351 0.000 0.627 80 A CB -0.503 18.315 19.000 -0.304 0.000 0.815 80 A HN 0.695 nan 8.150 nan 0.000 0.443 81 S N -2.976 112.673 115.700 -0.085 0.000 2.483 81 S HA 0.402 4.872 4.470 -0.000 0.000 0.221 81 S C 1.501 176.061 174.600 -0.067 0.000 1.030 81 S CA 1.166 59.356 58.200 -0.018 0.000 0.925 81 S CB 0.034 63.249 63.200 0.026 0.000 0.795 81 S HN 1.906 nan 8.310 nan 0.000 0.511 82 G N 0.871 109.608 108.800 -0.104 0.000 2.157 82 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.248 82 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.248 82 G C -0.117 174.727 174.900 -0.094 0.000 0.979 82 G CA 0.023 45.057 45.100 -0.110 0.000 0.650 82 G HN 0.619 nan 8.290 nan 0.000 0.529 83 F N 2.105 121.906 119.950 -0.249 0.000 2.538 83 F HA 0.548 5.075 4.527 -0.000 0.000 0.371 83 F C 0.912 176.608 175.800 -0.173 0.000 1.087 83 F CA 0.010 57.852 58.000 -0.265 0.000 1.250 83 F CB 0.351 39.104 39.000 -0.412 0.000 1.110 83 F HN 0.383 nan 8.300 nan 0.000 0.570 84 I N 3.113 123.336 120.570 -0.578 0.000 2.646 84 I HA 0.589 4.759 4.170 -0.000 0.000 0.299 84 I C -1.288 174.709 176.117 -0.201 0.000 1.036 84 I CA -0.743 60.428 61.300 -0.214 0.000 1.074 84 I CB 2.179 40.115 38.000 -0.107 0.000 1.258 84 I HN 0.413 nan 8.210 nan 0.000 0.430 85 E N 4.040 124.354 120.200 0.189 0.000 2.248 85 E HA 0.773 5.123 4.350 -0.000 0.000 0.267 85 E C -1.203 175.621 176.600 0.373 0.000 0.877 85 E CA -0.966 55.622 56.400 0.312 0.000 0.759 85 E CB 2.433 32.403 29.700 0.450 0.000 1.182 85 E HN 0.897 nan 8.360 nan 0.000 0.418 86 A N 2.573 125.565 122.820 0.287 0.000 2.594 86 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 86 A C -1.142 176.483 177.584 0.070 0.000 1.071 86 A CA -0.588 51.533 52.037 0.139 0.000 0.685 86 A CB 2.219 21.255 19.000 0.059 0.000 1.285 86 A HN 0.600 nan 8.150 nan 0.000 0.405 87 E N 0.437 120.570 120.200 -0.111 0.000 2.380 87 E HA 0.487 4.837 4.350 -0.000 0.000 0.281 87 E C -1.874 174.627 176.600 -0.165 0.000 0.999 87 E CA -0.591 55.747 56.400 -0.104 0.000 0.800 87 E CB 2.141 31.785 29.700 -0.094 0.000 1.228 87 E HN 0.520 nan 8.360 nan 0.000 0.436 88 V N 4.666 124.525 119.914 -0.092 0.000 2.461 88 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 88 V C 0.295 176.333 176.094 -0.093 0.000 1.047 88 V CA -0.211 62.033 62.300 -0.093 0.000 0.955 88 V CB 0.585 32.378 31.823 -0.050 0.000 0.988 88 V HN 0.448 nan 8.190 nan 0.000 0.471 89 I N 4.125 124.627 120.570 -0.113 0.000 2.493 89 I HA 0.548 4.718 4.170 -0.000 0.000 0.298 89 I C -1.497 174.584 176.117 -0.060 0.000 0.998 89 I CA -2.295 58.953 61.300 -0.088 0.000 1.137 89 I CB 2.019 39.949 38.000 -0.115 0.000 1.310 89 I HN 0.336 nan 8.210 nan 0.000 0.445 90 P HA -0.154 nan 4.420 nan 0.000 0.215 90 P C -0.195 177.090 177.300 -0.025 0.000 1.153 90 P CA 1.621 64.707 63.100 -0.025 0.000 0.853 90 P CB 0.098 31.788 31.700 -0.016 0.000 0.788 91 Q N -0.921 118.860 119.800 -0.032 0.000 2.418 91 Q HA 0.251 4.590 4.340 -0.000 0.000 0.282 91 Q C -0.698 175.271 176.000 -0.052 0.000 1.044 91 Q CA -0.694 55.091 55.803 -0.031 0.000 0.813 91 Q CB 1.352 30.077 28.738 -0.022 0.000 1.428 91 Q HN -0.046 nan 8.270 nan 0.000 0.402 92 E N 1.476 121.645 120.200 -0.052 0.000 2.705 92 E HA 0.076 4.425 4.350 -0.000 0.000 0.272 92 E C -0.353 176.184 176.600 -0.106 0.000 1.528 92 E CA -0.053 56.292 56.400 -0.091 0.000 1.750 92 E CB -0.041 29.625 29.700 -0.057 0.000 1.439 92 E HN 0.584 nan 8.360 nan 0.000 0.449 93 S N -1.776 113.874 115.700 -0.083 0.000 2.652 93 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 93 S C 1.428 175.982 174.600 -0.076 0.000 1.243 93 S CA -0.443 57.717 58.200 -0.068 0.000 0.999 93 S CB 1.670 64.847 63.200 -0.039 0.000 0.973 93 S HN 0.214 nan 8.310 nan 0.000 0.544 94 G N 0.817 109.585 108.800 -0.053 0.000 2.440 94 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 94 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 94 G C 1.436 176.340 174.900 0.006 0.000 1.154 94 G CA 0.917 46.002 45.100 -0.025 0.000 0.767 94 G HN 0.840 nan 8.290 nan 0.000 0.552 95 R N -0.358 120.144 120.500 0.003 0.000 2.073 95 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 95 R C 2.639 178.956 176.300 0.030 0.000 1.134 95 R CA 1.510 57.621 56.100 0.017 0.000 0.952 95 R CB -0.256 30.048 30.300 0.006 0.000 0.850 95 R HN 0.224 nan 8.270 nan 0.000 0.433 96 Q N -0.120 119.688 119.800 0.013 0.000 2.124 96 Q HA -0.118 4.221 4.340 -0.000 0.000 0.202 96 Q C 2.057 178.101 176.000 0.074 0.000 0.977 96 Q CA 2.113 57.931 55.803 0.025 0.000 0.850 96 Q CB -0.350 28.378 28.738 -0.016 0.000 0.901 96 Q HN 0.431 nan 8.270 nan 0.000 0.429 97 T N 1.373 115.962 114.554 0.059 0.000 2.674 97 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 97 T C 1.913 176.740 174.700 0.212 0.000 1.039 97 T CA 1.573 63.764 62.100 0.152 0.000 1.150 97 T CB -0.370 68.542 68.868 0.074 0.000 0.864 97 T HN 0.423 nan 8.240 nan 0.000 0.427 98 A N 1.445 124.349 122.820 0.140 0.000 1.917 98 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 98 A C 2.225 179.873 177.584 0.108 0.000 1.182 98 A CA 1.328 53.439 52.037 0.123 0.000 0.633 98 A CB -0.893 18.160 19.000 0.088 0.000 0.819 98 A HN 0.326 nan 8.150 nan 0.000 0.448 99 L N -1.896 119.390 121.223 0.105 0.000 2.046 99 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 99 L C 2.275 179.234 176.870 0.149 0.000 1.077 99 L CA 1.758 56.656 54.840 0.096 0.000 0.747 99 L CB -1.378 40.732 42.059 0.084 0.000 0.896 99 L HN 0.511 nan 8.230 nan 0.000 0.432 100 F N -0.574 119.398 119.950 0.037 0.000 2.134 100 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 100 F C 2.405 178.231 175.800 0.043 0.000 1.097 100 F CA 1.294 59.322 58.000 0.048 0.000 1.264 100 F CB -0.390 38.651 39.000 0.069 0.000 1.001 100 F HN -0.010 nan 8.300 nan 0.000 0.479 101 L N -0.354 120.879 121.223 0.016 0.000 2.012 101 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 101 L C 2.467 179.269 176.870 -0.114 0.000 1.073 101 L CA 1.543 56.327 54.840 -0.094 0.000 0.748 101 L CB -0.595 41.490 42.059 0.043 0.000 0.891 101 L HN 0.238 nan 8.230 nan 0.000 0.431 102 L N -0.358 120.846 121.223 -0.033 0.000 2.079 102 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 102 L C 2.653 179.483 176.870 -0.067 0.000 1.081 102 L CA 1.482 56.309 54.840 -0.022 0.000 0.752 102 L CB -0.380 41.674 42.059 -0.009 0.000 0.896 102 L HN 0.280 nan 8.230 nan 0.000 0.433 103 K N -0.383 119.961 120.400 -0.095 0.000 2.002 103 K HA -0.225 4.095 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 1.212 57.431 56.287 -0.113 0.000 0.930 103 K CB -0.342 32.116 32.500 -0.070 0.000 0.714 103 K HN 0.036 nan 8.250 nan 0.000 0.438 104 L N 1.111 122.144 121.223 -0.317 0.000 2.013 104 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 104 L C 2.239 178.965 176.870 -0.240 0.000 1.073 104 L CA 1.997 56.639 54.840 -0.330 0.000 0.753 104 L CB -0.698 41.031 42.059 -0.551 0.000 0.890 104 L HN 0.206 nan 8.230 nan 0.000 0.432 105 A N -1.757 120.943 122.820 -0.200 0.000 2.121 105 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 105 A C 2.350 179.874 177.584 -0.101 0.000 1.154 105 A CA 1.382 53.344 52.037 -0.126 0.000 0.679 105 A CB -0.782 18.185 19.000 -0.056 0.000 0.795 105 A HN 0.596 nan 8.150 nan 0.000 0.458 106 S N -1.356 114.272 115.700 -0.120 0.000 2.562 106 S HA 0.071 4.540 4.470 -0.000 0.000 0.221 106 S C 1.691 176.164 174.600 -0.212 0.000 0.975 106 S CA 0.698 58.830 58.200 -0.114 0.000 0.918 106 S CB -0.073 63.076 63.200 -0.085 0.000 0.772 106 S HN 0.626 nan 8.310 nan 0.000 0.531 107 R N -1.235 119.056 120.500 -0.349 0.000 2.215 107 R HA 0.334 4.674 4.340 -0.000 0.000 0.190 107 R C -0.468 175.421 176.300 -0.687 0.000 0.968 107 R CA 0.161 55.863 56.100 -0.663 0.000 1.122 107 R CB 0.312 29.950 30.300 -1.104 0.000 1.151 107 R HN 0.405 nan 8.270 nan 0.000 0.582 108 W N 1.740 122.954 121.300 -0.142 0.000 2.639 108 W HA 0.387 5.046 4.660 -0.000 0.000 0.347 108 W C -2.181 174.285 176.519 -0.089 0.000 1.067 108 W CA -2.467 54.812 57.345 -0.110 0.000 1.218 108 W CB 0.646 30.025 29.460 -0.135 0.000 1.393 108 W HN -0.176 nan 8.180 nan 0.000 0.557 109 P HA 0.140 nan 4.420 nan 0.000 0.252 109 P C -0.247 177.178 177.300 0.208 0.000 1.727 109 P CA 0.265 63.463 63.100 0.163 0.000 1.134 109 P CB -0.105 31.683 31.700 0.147 0.000 1.876 110 I N 2.026 122.653 120.570 0.095 0.000 2.416 110 I HA 0.032 4.202 4.170 -0.000 0.000 0.288 110 I C 1.171 177.345 176.117 0.095 0.000 1.051 110 I CA 0.477 61.821 61.300 0.074 0.000 1.375 110 I CB 1.174 39.082 38.000 -0.153 0.000 1.407 110 I HN 0.195 nan 8.210 nan 0.000 0.516 111 T N 3.884 118.539 114.554 0.168 0.000 3.038 111 T HA 0.020 4.370 4.350 -0.000 0.000 0.244 111 T C -0.201 174.606 174.700 0.178 0.000 1.016 111 T CA 0.531 62.711 62.100 0.134 0.000 1.098 111 T CB 0.033 68.981 68.868 0.132 0.000 0.954 111 T HN 0.608 nan 8.240 nan 0.000 0.469 112 H N 0.321 119.448 119.070 0.095 0.000 2.877 112 H HA 0.616 5.172 4.556 -0.000 0.000 0.347 112 H C -1.643 173.739 175.328 0.091 0.000 1.042 112 H CA -0.803 55.285 56.048 0.065 0.000 1.276 112 H CB 0.669 30.459 29.762 0.046 0.000 1.681 112 H HN 0.059 nan 8.280 nan 0.000 0.521 113 L N 5.178 126.144 121.223 -0.428 0.000 2.322 113 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 113 L C -1.096 175.417 176.870 -0.594 0.000 1.014 113 L CA -0.888 53.720 54.840 -0.387 0.000 0.815 113 L CB 1.020 42.959 42.059 -0.200 0.000 1.247 113 L HN 0.888 nan 8.230 nan 0.000 0.421 114 H N 2.572 121.327 119.070 -0.525 0.000 2.609 114 H HA 0.597 5.153 4.556 -0.000 0.000 0.344 114 H C -0.827 174.293 175.328 -0.346 0.000 1.040 114 H CA -0.197 55.593 56.048 -0.430 0.000 1.216 114 H CB 1.608 31.213 29.762 -0.262 0.000 1.529 114 H HN 0.667 nan 8.280 nan 0.000 0.519 115 T N 1.278 115.312 114.554 -0.866 0.000 2.812 115 T HA 0.349 4.699 4.350 -0.000 0.000 0.294 115 T C -0.332 174.135 174.700 -0.387 0.000 1.159 115 T CA -0.945 60.771 62.100 -0.640 0.000 1.008 115 T CB 1.421 69.762 68.868 -0.878 0.000 1.289 115 T HN 0.595 nan 8.240 nan 0.000 0.514 116 D N 0.366 120.698 120.400 -0.113 0.000 2.356 116 D HA 0.159 4.799 4.640 -0.000 0.000 0.258 116 D C 0.322 176.783 176.300 0.270 0.000 1.279 116 D CA -0.517 53.545 54.000 0.103 0.000 1.016 116 D CB -0.105 40.785 40.800 0.150 0.000 1.107 116 D HN 0.575 nan 8.370 nan 0.000 0.544 117 N N -1.774 117.052 118.700 0.211 0.000 2.314 117 N HA 0.240 4.980 4.740 -0.000 0.000 0.200 117 N C 0.345 175.938 175.510 0.138 0.000 1.135 117 N CA 0.044 53.180 53.050 0.143 0.000 0.835 117 N CB 0.458 38.970 38.487 0.040 0.000 0.989 117 N HN 0.560 nan 8.380 nan 0.000 0.478 118 G N 0.288 109.233 108.800 0.243 0.000 2.187 118 G HA2 0.092 4.052 3.960 -0.000 0.000 0.239 118 G HA3 0.092 4.052 3.960 -0.000 0.000 0.239 118 G C 1.207 176.133 174.900 0.042 0.000 1.200 118 G CA 0.172 45.349 45.100 0.130 0.000 0.888 118 G HN 0.283 nan 8.290 nan 0.000 0.482 119 A N 3.071 125.879 122.820 -0.020 0.000 1.927 119 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 119 A C 2.417 179.969 177.584 -0.054 0.000 1.185 119 A CA 2.171 54.186 52.037 -0.037 0.000 0.639 119 A CB -0.436 18.539 19.000 -0.041 0.000 0.820 119 A HN 0.873 nan 8.150 nan 0.000 0.451 120 N N -0.582 118.030 118.700 -0.146 0.000 2.120 120 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 120 N C 1.319 176.767 175.510 -0.103 0.000 1.024 120 N CA 1.854 54.781 53.050 -0.205 0.000 0.852 120 N CB -0.859 37.386 38.487 -0.404 0.000 1.003 120 N HN 0.412 nan 8.380 nan 0.000 0.424 121 F N 1.509 121.521 119.950 0.104 0.000 2.367 121 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 121 F C 2.244 178.194 175.800 0.250 0.000 1.094 121 F CA 1.273 59.384 58.000 0.185 0.000 1.409 121 F CB -0.924 38.210 39.000 0.223 0.000 1.064 121 F HN 0.219 nan 8.300 nan 0.000 0.528 122 T N -2.721 111.980 114.554 0.245 0.000 3.163 122 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 122 T C 0.791 175.516 174.700 0.041 0.000 1.056 122 T CA 0.083 62.199 62.100 0.027 0.000 0.947 122 T CB -0.869 67.851 68.868 -0.246 0.000 1.016 122 T HN 0.119 nan 8.240 nan 0.000 0.554 123 S N 0.530 116.279 115.700 0.082 0.000 2.596 123 S HA 0.187 4.657 4.470 -0.000 0.000 0.260 123 S C 1.244 175.883 174.600 0.064 0.000 1.336 123 S CA -0.432 57.796 58.200 0.047 0.000 0.993 123 S CB 1.164 64.383 63.200 0.033 0.000 0.923 123 S HN 0.188 nan 8.310 nan 0.000 0.567 124 Q N 0.400 120.224 119.800 0.039 0.000 2.123 124 Q HA -0.000 4.340 4.340 -0.000 0.000 0.199 124 Q C 2.077 178.112 176.000 0.057 0.000 0.966 124 Q CA 1.960 57.786 55.803 0.039 0.000 0.845 124 Q CB -0.356 28.391 28.738 0.014 0.000 0.907 124 Q HN 0.943 nan 8.270 nan 0.000 0.439 125 E N -1.245 118.987 120.200 0.054 0.000 2.106 125 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 125 E C 1.667 178.327 176.600 0.099 0.000 0.984 125 E CA 0.975 57.412 56.400 0.062 0.000 0.806 125 E CB 0.181 29.906 29.700 0.042 0.000 0.750 125 E HN 0.197 nan 8.360 nan 0.000 0.458 126 V N 1.429 121.415 119.914 0.120 0.000 2.358 126 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 126 V C 2.461 178.666 176.094 0.186 0.000 1.047 126 V CA 1.807 64.206 62.300 0.164 0.000 1.035 126 V CB -0.457 31.493 31.823 0.211 0.000 0.658 126 V HN 0.258 nan 8.190 nan 0.000 0.452 127 K N -0.785 119.723 120.400 0.179 0.000 2.103 127 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 127 K C 2.228 178.966 176.600 0.231 0.000 1.048 127 K CA 1.568 57.972 56.287 0.195 0.000 0.930 127 K CB -0.117 32.472 32.500 0.147 0.000 0.716 127 K HN 0.259 nan 8.250 nan 0.000 0.444 128 M N 0.364 120.086 119.600 0.203 0.000 2.099 128 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 128 M C 2.299 178.831 176.300 0.387 0.000 1.067 128 M CA 1.058 56.526 55.300 0.280 0.000 1.124 128 M CB -0.712 31.991 32.600 0.171 0.000 1.353 128 M HN -0.030 nan 8.290 nan 0.000 0.410 129 V N 0.680 120.749 119.914 0.259 0.000 2.287 129 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 129 V C 2.678 178.935 176.094 0.272 0.000 1.053 129 V CA 2.003 64.450 62.300 0.245 0.000 1.027 129 V CB -1.352 30.562 31.823 0.151 0.000 0.646 129 V HN 0.513 nan 8.190 nan 0.000 0.447 130 A N -0.970 121.991 122.820 0.236 0.000 1.908 130 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 130 A C 1.968 179.686 177.584 0.224 0.000 1.181 130 A CA 2.195 54.349 52.037 0.195 0.000 0.627 130 A CB -0.968 18.142 19.000 0.184 0.000 0.818 130 A HN 0.785 nan 8.150 nan 0.000 0.445 131 W N -1.004 120.376 121.300 0.133 0.000 2.381 131 W HA -0.151 4.509 4.660 -0.000 0.000 0.301 131 W C 2.004 178.605 176.519 0.137 0.000 1.205 131 W CA 1.690 59.106 57.345 0.119 0.000 1.285 131 W CB -0.544 28.988 29.460 0.120 0.000 1.133 131 W HN 0.464 nan 8.180 nan 0.000 0.521 132 W N 0.856 122.086 121.300 -0.116 0.000 2.381 132 W HA -0.154 4.506 4.660 -0.000 0.000 0.301 132 W C 2.093 178.400 176.519 -0.353 0.000 1.205 132 W CA 2.237 59.321 57.345 -0.436 0.000 1.285 132 W CB -0.467 28.963 29.460 -0.050 0.000 1.133 132 W HN -0.205 nan 8.180 nan 0.000 0.521 133 I N 0.506 121.056 120.570 -0.033 0.000 2.439 133 I HA 0.050 4.220 4.170 -0.000 0.000 0.251 133 I C 1.606 177.565 176.117 -0.263 0.000 1.139 133 I CA 1.929 63.124 61.300 -0.176 0.000 1.438 133 I CB -1.664 36.360 38.000 0.041 0.000 1.085 133 I HN 0.258 nan 8.210 nan 0.000 0.427 134 G N 2.306 110.985 108.800 -0.202 0.000 2.600 134 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.251 134 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.251 134 G C -0.281 174.587 174.900 -0.053 0.000 1.142 134 G CA -0.424 44.575 45.100 -0.169 0.000 0.994 134 G HN 0.274 nan 8.290 nan 0.000 0.511 135 I N 0.180 120.755 120.570 0.009 0.000 2.433 135 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 135 I C 0.460 176.627 176.117 0.084 0.000 1.001 135 I CA -0.848 60.480 61.300 0.047 0.000 1.119 135 I CB 1.931 39.953 38.000 0.038 0.000 1.289 135 I HN 0.237 nan 8.210 nan 0.000 0.438 136 E N 6.091 126.359 120.200 0.114 0.000 2.283 136 E HA 0.266 4.616 4.350 -0.000 0.000 0.278 136 E C -1.047 175.639 176.600 0.143 0.000 1.027 136 E CA -0.458 56.030 56.400 0.148 0.000 0.843 136 E CB 1.024 30.821 29.700 0.161 0.000 1.062 136 E HN 0.523 nan 8.360 nan 0.000 0.401 137 Q N 1.556 121.399 119.800 0.072 0.000 2.306 137 Q HA 0.412 4.752 4.340 -0.000 0.000 0.265 137 Q C -0.919 174.969 176.000 -0.187 0.000 1.022 137 Q CA -0.832 54.881 55.803 -0.151 0.000 0.853 137 Q CB 2.086 30.722 28.738 -0.171 0.000 1.327 137 Q HN 0.550 nan 8.270 nan 0.000 0.449 138 S N 0.771 116.210 115.700 -0.435 0.000 2.569 138 S HA 0.816 5.286 4.470 -0.000 0.000 0.280 138 S C -1.147 173.013 174.600 -0.734 0.000 1.111 138 S CA -0.725 57.342 58.200 -0.221 0.000 0.887 138 S CB 1.049 64.450 63.200 0.336 0.000 1.095 138 S HN 0.426 nan 8.310 nan 0.000 0.476 139 F N 0.271 120.229 119.950 0.012 0.000 2.576 139 F HA 0.808 5.335 4.527 -0.000 0.000 0.313 139 F C 1.149 176.940 175.800 -0.016 0.000 1.078 139 F CA 0.318 58.230 58.000 -0.147 0.000 0.921 139 F CB 1.907 40.885 39.000 -0.038 0.000 1.232 139 F HN 1.185 nan 8.300 nan 0.000 0.459 140 G N 0.615 109.476 108.800 0.101 0.000 2.650 140 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 140 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 140 G C -0.999 174.079 174.900 0.297 0.000 1.263 140 G CA -0.370 44.840 45.100 0.183 0.000 0.960 140 G HN 0.763 nan 8.290 nan 0.000 0.548 141 V N 3.774 123.847 119.914 0.264 0.000 2.432 141 V HA 0.517 4.637 4.120 -0.000 0.000 0.275 141 V C -1.579 174.625 176.094 0.184 0.000 1.043 141 V CA -0.861 61.560 62.300 0.202 0.000 0.925 141 V CB 1.162 33.053 31.823 0.114 0.000 0.985 141 V HN 0.581 nan 8.190 nan 0.000 0.466 142 P HA 0.080 nan 4.420 nan 0.000 0.272 142 P C 0.261 177.546 177.300 -0.024 0.000 1.223 142 P CA -0.177 62.769 63.100 -0.257 0.000 0.784 142 P CB 0.502 31.947 31.700 -0.425 0.000 0.923 143 Y N 1.608 121.854 120.300 -0.091 0.000 2.274 143 Y HA -0.137 4.412 4.550 -0.000 0.000 0.290 143 Y C 0.785 176.648 175.900 -0.062 0.000 1.145 143 Y CA 1.215 59.284 58.100 -0.052 0.000 1.203 143 Y CB -0.199 38.231 38.460 -0.051 0.000 0.984 143 Y HN 0.275 nan 8.280 nan 0.000 0.533 144 N N 0.905 119.558 118.700 -0.078 0.000 2.420 144 N HA 0.146 4.886 4.740 -0.000 0.000 0.249 144 N C -2.171 173.262 175.510 -0.130 0.000 1.033 144 N CA -2.378 50.591 53.050 -0.134 0.000 0.944 144 N CB 1.365 39.810 38.487 -0.070 0.000 1.113 144 N HN -0.033 nan 8.380 nan 0.000 0.502 145 P HA -0.172 nan 4.420 nan 0.000 0.213 145 P C -0.234 177.022 177.300 -0.074 0.000 1.170 145 P CA 1.413 64.453 63.100 -0.101 0.000 0.898 145 P CB -0.028 31.610 31.700 -0.103 0.000 0.787 146 Q N -0.555 119.202 119.800 -0.072 0.000 2.474 146 Q HA 0.159 4.499 4.340 -0.000 0.000 0.256 146 Q C 0.779 176.737 176.000 -0.070 0.000 1.048 146 Q CA 0.681 56.448 55.803 -0.060 0.000 0.922 146 Q CB 0.074 28.777 28.738 -0.058 0.000 1.288 146 Q HN 0.155 nan 8.270 nan 0.000 0.484 147 S N -0.467 115.195 115.700 -0.064 0.000 2.765 147 S HA -0.242 4.228 4.470 -0.000 0.000 0.266 147 S C -0.149 174.408 174.600 -0.071 0.000 1.302 147 S CA 1.275 59.429 58.200 -0.077 0.000 1.274 147 S CB -1.332 61.809 63.200 -0.099 0.000 1.559 147 S HN 0.972 nan 8.310 nan 0.000 0.658 148 Q N 1.445 121.215 119.800 -0.050 0.000 2.296 148 Q HA 0.559 4.899 4.340 -0.000 0.000 0.257 148 Q C 1.056 177.061 176.000 0.009 0.000 0.942 148 Q CA 1.060 56.852 55.803 -0.018 0.000 0.939 148 Q CB 0.615 29.345 28.738 -0.013 0.000 1.198 148 Q HN 1.594 nan 8.270 nan 0.000 0.429 149 G N 2.442 111.264 108.800 0.037 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 0.421 175.348 174.900 0.045 0.000 0.989 149 G CA 0.112 45.240 45.100 0.047 0.000 0.676 149 G HN 0.578 nan 8.290 nan 0.000 0.522 150 V N 0.424 120.357 119.914 0.032 0.000 2.270 150 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 150 V C 2.962 179.087 176.094 0.052 0.000 1.043 150 V CA 2.393 64.710 62.300 0.027 0.000 1.014 150 V CB -0.621 31.193 31.823 -0.015 0.000 0.645 150 V HN 0.495 nan 8.190 nan 0.000 0.447 151 V N -0.028 119.918 119.914 0.053 0.000 2.287 151 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 151 V C 2.377 178.518 176.094 0.079 0.000 1.053 151 V CA 2.188 64.527 62.300 0.065 0.000 1.027 151 V CB -1.079 30.780 31.823 0.060 0.000 0.646 151 V HN 0.509 nan 8.190 nan 0.000 0.447 152 E N 1.146 121.398 120.200 0.086 0.000 2.058 152 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 152 E C 2.325 179.024 176.600 0.165 0.000 0.997 152 E CA 1.663 58.130 56.400 0.111 0.000 0.801 152 E CB -0.748 29.019 29.700 0.112 0.000 0.746 152 E HN 0.603 nan 8.360 nan 0.000 0.450 153 A N 0.827 123.721 122.820 0.124 0.000 1.883 153 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 153 A C 2.114 179.774 177.584 0.127 0.000 1.186 153 A CA 1.737 53.833 52.037 0.098 0.000 0.624 153 A CB -0.452 18.613 19.000 0.109 0.000 0.822 153 A HN 0.133 nan 8.150 nan 0.000 0.444 154 M N 0.220 119.931 119.600 0.184 0.000 2.106 154 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 154 M C 1.743 178.109 176.300 0.110 0.000 1.068 154 M CA 1.401 56.818 55.300 0.195 0.000 1.100 154 M CB -1.776 30.890 32.600 0.109 0.000 1.351 154 M HN 0.434 nan 8.290 nan 0.000 0.404 155 N N -0.041 118.690 118.700 0.051 0.000 2.091 155 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 155 N C 1.635 177.073 175.510 -0.121 0.000 1.021 155 N CA 1.313 54.336 53.050 -0.045 0.000 0.862 155 N CB -0.647 37.783 38.487 -0.095 0.000 1.018 155 N HN 0.537 nan 8.380 nan 0.000 0.429 156 H N -0.179 118.838 119.070 -0.088 0.000 2.326 156 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 156 H C 1.808 177.053 175.328 -0.137 0.000 1.081 156 H CA 1.112 57.072 56.048 -0.147 0.000 1.334 156 H CB -0.255 29.362 29.762 -0.243 0.000 1.385 156 H HN 0.420 nan 8.280 nan 0.000 0.504 157 H N 0.436 119.577 119.070 0.117 0.000 2.352 157 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 157 H C 2.523 177.865 175.328 0.023 0.000 1.097 157 H CA 1.023 57.102 56.048 0.052 0.000 1.311 157 H CB -0.528 29.251 29.762 0.027 0.000 1.377 157 H HN 0.193 nan 8.280 nan 0.000 0.504 158 L N 1.521 122.817 121.223 0.122 0.000 2.012 158 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 158 L C 2.193 179.082 176.870 0.031 0.000 1.073 158 L CA 1.804 56.677 54.840 0.056 0.000 0.748 158 L CB -0.427 41.648 42.059 0.028 0.000 0.891 158 L HN 0.007 nan 8.230 nan 0.000 0.431 159 K N -0.696 119.708 120.400 0.006 0.000 2.057 159 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 159 K C 1.873 178.482 176.600 0.014 0.000 1.049 159 K CA 1.424 57.706 56.287 -0.007 0.000 0.931 159 K CB -0.256 32.217 32.500 -0.046 0.000 0.714 159 K HN 0.372 nan 8.250 nan 0.000 0.440 160 N N 0.988 119.709 118.700 0.034 0.000 2.149 160 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 160 N C 1.814 177.334 175.510 0.017 0.000 1.019 160 N CA 1.207 54.277 53.050 0.034 0.000 0.857 160 N CB -0.254 38.272 38.487 0.065 0.000 0.997 160 N HN 0.160 nan 8.380 nan 0.000 0.426 161 Q N 0.816 120.636 119.800 0.034 0.000 2.079 161 Q HA 0.065 4.405 4.340 -0.000 0.000 0.200 161 Q C 1.910 177.922 176.000 0.019 0.000 0.974 161 Q CA 0.915 56.733 55.803 0.024 0.000 0.840 161 Q CB -0.256 28.511 28.738 0.048 0.000 0.898 161 Q HN 0.292 nan 8.270 nan 0.000 0.430 162 I N 0.208 120.792 120.570 0.024 0.000 2.194 162 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 162 I C 2.310 178.433 176.117 0.011 0.000 1.093 162 I CA 1.676 62.990 61.300 0.023 0.000 1.355 162 I CB -1.451 36.558 38.000 0.016 0.000 1.046 162 I HN 0.304 nan 8.210 nan 0.000 0.413 163 S N 1.218 116.916 115.700 -0.002 0.000 2.359 163 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 163 S C 2.152 176.730 174.600 -0.036 0.000 1.035 163 S CA 1.287 59.480 58.200 -0.012 0.000 1.018 163 S CB -0.171 63.022 63.200 -0.011 0.000 0.876 163 S HN 0.412 nan 8.310 nan 0.000 0.448 164 R N 0.798 121.244 120.500 -0.089 0.000 2.193 164 R HA 0.071 4.411 4.340 -0.000 0.000 0.229 164 R C 2.003 178.248 176.300 -0.092 0.000 1.110 164 R CA 1.526 57.493 56.100 -0.222 0.000 0.988 164 R CB -0.453 29.544 30.300 -0.504 0.000 0.871 164 R HN 0.738 nan 8.270 nan 0.000 0.458 165 I N -2.998 117.578 120.570 0.010 0.000 4.050 165 I HA 0.260 4.430 4.170 -0.000 0.000 0.327 165 I C 1.551 177.703 176.117 0.058 0.000 1.473 165 I CA -0.328 61.024 61.300 0.086 0.000 1.124 165 I CB 0.394 38.469 38.000 0.125 0.000 1.129 165 I HN -0.217 nan 8.210 nan 0.000 0.428 166 R N 2.878 123.399 120.500 0.035 0.000 2.119 166 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 166 R C 1.474 177.792 176.300 0.030 0.000 1.146 166 R CA 2.535 58.652 56.100 0.029 0.000 0.962 166 R CB -0.490 29.821 30.300 0.019 0.000 0.863 166 R HN 0.577 nan 8.270 nan 0.000 0.442 167 E N -0.041 120.180 120.200 0.034 0.000 2.511 167 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 167 E C 1.241 177.857 176.600 0.027 0.000 1.066 167 E CA 0.532 56.949 56.400 0.029 0.000 0.871 167 E CB -0.070 29.648 29.700 0.030 0.000 0.863 167 E HN 0.506 nan 8.360 nan 0.000 0.520 168 Q N 0.011 119.831 119.800 0.033 0.000 2.425 168 Q HA 0.339 4.679 4.340 -0.000 0.000 0.204 168 Q C 0.031 176.046 176.000 0.024 0.000 0.933 168 Q CA 0.477 56.296 55.803 0.027 0.000 0.939 168 Q CB 0.615 29.372 28.738 0.033 0.000 1.044 168 Q HN 0.240 nan 8.270 nan 0.000 0.513 169 A N -0.170 122.665 122.820 0.025 0.000 2.604 169 A HA 0.391 4.711 4.320 -0.000 0.000 0.295 169 A C -0.532 177.063 177.584 0.019 0.000 1.067 169 A CA -0.791 51.259 52.037 0.022 0.000 0.683 169 A CB 0.989 20.005 19.000 0.027 0.000 1.281 169 A HN -0.070 nan 8.150 nan 0.000 0.407 170 N N 0.507 119.217 118.700 0.016 0.000 2.124 170 N HA -0.004 4.736 4.740 -0.000 0.000 0.189 170 N C 1.044 176.562 175.510 0.013 0.000 1.050 170 N CA 1.987 55.045 53.050 0.014 0.000 0.848 170 N CB -0.804 37.690 38.487 0.011 0.000 1.027 170 N HN 0.919 nan 8.380 nan 0.000 0.435 171 T N 0.019 114.581 114.554 0.013 0.000 2.903 171 T HA 0.171 4.521 4.350 -0.000 0.000 0.314 171 T C 1.722 176.430 174.700 0.013 0.000 1.078 171 T CA -0.282 61.825 62.100 0.012 0.000 1.114 171 T CB 0.842 69.716 68.868 0.011 0.000 0.987 171 T HN 0.033 nan 8.240 nan 0.000 0.548 172 I N 0.809 121.385 120.570 0.010 0.000 2.500 172 I HA -0.094 4.076 4.170 -0.000 0.000 0.252 172 I C 2.464 178.586 176.117 0.008 0.000 1.142 172 I CA 0.997 62.301 61.300 0.008 0.000 1.451 172 I CB -0.386 37.615 38.000 0.002 0.000 1.093 172 I HN 0.731 nan 8.210 nan 0.000 0.430 173 E N 0.625 120.828 120.200 0.006 0.000 2.086 173 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 173 E C 2.055 178.668 176.600 0.020 0.000 1.012 173 E CA 2.243 58.648 56.400 0.008 0.000 0.812 173 E CB -0.445 29.260 29.700 0.008 0.000 0.743 173 E HN 0.365 nan 8.360 nan 0.000 0.453 174 T N 0.275 114.842 114.554 0.023 0.000 2.732 174 T HA -0.081 4.269 4.350 -0.000 0.000 0.261 174 T C 1.862 176.586 174.700 0.041 0.000 1.040 174 T CA 0.865 62.984 62.100 0.032 0.000 1.145 174 T CB -0.280 68.605 68.868 0.027 0.000 0.866 174 T HN 0.020 nan 8.240 nan 0.000 0.427 175 I N 1.174 121.766 120.570 0.036 0.000 2.361 175 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 175 I C 2.242 178.389 176.117 0.050 0.000 1.133 175 I CA 0.790 62.117 61.300 0.044 0.000 1.413 175 I CB -0.326 37.695 38.000 0.035 0.000 1.073 175 I HN 0.029 nan 8.210 nan 0.000 0.424 176 V N 0.400 120.337 119.914 0.038 0.000 2.233 176 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 176 V C 2.450 178.581 176.094 0.062 0.000 1.050 176 V CA 2.167 64.489 62.300 0.037 0.000 1.010 176 V CB -0.645 31.188 31.823 0.015 0.000 0.637 176 V HN 0.368 nan 8.190 nan 0.000 0.444 177 L N -1.195 120.069 121.223 0.070 0.000 2.079 177 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 177 L C 2.528 179.474 176.870 0.128 0.000 1.081 177 L CA 1.818 56.717 54.840 0.097 0.000 0.752 177 L CB -0.538 41.573 42.059 0.088 0.000 0.896 177 L HN 0.337 nan 8.230 nan 0.000 0.433 178 M N -0.686 118.984 119.600 0.117 0.000 2.132 178 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 178 M C 2.549 178.966 176.300 0.195 0.000 1.065 178 M CA 1.811 57.205 55.300 0.157 0.000 1.122 178 M CB -0.480 32.197 32.600 0.127 0.000 1.365 178 M HN 0.307 nan 8.290 nan 0.000 0.411 179 A N -0.089 122.812 122.820 0.135 0.000 1.902 179 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 179 A C 2.247 179.888 177.584 0.096 0.000 1.181 179 A CA 1.607 53.712 52.037 0.113 0.000 0.623 179 A CB -1.020 18.024 19.000 0.072 0.000 0.818 179 A HN 0.291 nan 8.150 nan 0.000 0.443 180 V N -0.348 119.619 119.914 0.089 0.000 2.287 180 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 180 V C 2.470 178.598 176.094 0.056 0.000 1.053 180 V CA 2.589 64.913 62.300 0.039 0.000 1.027 180 V CB -1.080 30.774 31.823 0.053 0.000 0.646 180 V HN 0.866 nan 8.190 nan 0.000 0.447 181 H N -0.394 118.729 119.070 0.087 0.000 2.319 181 H HA -0.238 4.318 4.556 -0.000 0.000 0.297 181 H C 2.269 177.681 175.328 0.141 0.000 1.097 181 H CA 2.597 58.749 56.048 0.174 0.000 1.285 181 H CB -0.553 29.302 29.762 0.156 0.000 1.368 181 H HN 0.451 nan 8.280 nan 0.000 0.495 182 C N 0.246 119.603 119.300 0.094 0.000 2.413 182 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 182 C C 2.908 177.868 174.990 -0.050 0.000 1.236 182 C CA 1.348 60.386 59.018 0.032 0.000 1.735 182 C CB -1.004 26.828 27.740 0.154 0.000 2.031 182 C HN 0.649 nan 8.230 nan 0.000 0.474 183 M N 0.726 120.289 119.600 -0.061 0.000 2.229 183 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 183 M C 1.699 177.871 176.300 -0.212 0.000 1.063 183 M CA 1.394 56.627 55.300 -0.112 0.000 1.114 183 M CB -0.543 31.995 32.600 -0.103 0.000 1.387 183 M HN 0.436 nan 8.290 nan 0.000 0.420 184 N N -0.414 118.093 118.700 -0.321 0.000 2.376 184 N HA 0.017 4.757 4.740 -0.000 0.000 0.177 184 N C 1.053 176.201 175.510 -0.603 0.000 1.024 184 N CA 1.164 53.892 53.050 -0.536 0.000 0.893 184 N CB 0.132 38.143 38.487 -0.793 0.000 0.980 184 N HN 0.262 nan 8.380 nan 0.000 0.439 185 F N 0.182 119.983 119.950 -0.249 0.000 2.752 185 F HA 0.305 4.832 4.527 -0.000 0.000 0.310 185 F C 1.467 177.133 175.800 -0.224 0.000 1.097 185 F CA 0.167 58.009 58.000 -0.264 0.000 1.238 185 F CB 0.642 39.360 39.000 -0.469 0.000 1.061 185 F HN -0.192 nan 8.300 nan 0.000 0.591 186 K N 0.255 120.624 120.400 -0.051 0.000 2.373 186 K HA 0.278 4.598 4.320 -0.000 0.000 0.200 186 K C 0.228 176.835 176.600 0.012 0.000 1.054 186 K CA 0.060 56.339 56.287 -0.015 0.000 1.065 186 K CB 0.656 33.152 32.500 -0.007 0.000 0.886 186 K HN 0.127 nan 8.250 nan 0.000 0.546 187 R N 1.622 122.105 120.500 -0.027 0.000 2.254 187 R HA 0.296 4.636 4.340 -0.000 0.000 0.318 187 R C -0.089 176.186 176.300 -0.042 0.000 1.031 187 R CA -0.230 55.853 56.100 -0.028 0.000 0.905 187 R CB 1.290 31.553 30.300 -0.062 0.000 1.050 187 R HN -0.053 nan 8.270 nan 0.000 0.456 188 R N 1.461 121.946 120.500 -0.025 0.000 2.621 188 R HA 0.600 4.940 4.340 -0.000 0.000 0.292 188 R C -0.663 175.613 176.300 -0.040 0.000 0.969 188 R CA -0.296 55.774 56.100 -0.049 0.000 0.887 188 R CB 1.868 32.136 30.300 -0.055 0.000 1.180 188 R HN 0.842 nan 8.270 nan 0.000 0.450 189 G N 1.101 109.867 108.800 -0.056 0.000 2.452 189 G HA2 0.401 4.361 3.960 -0.000 0.000 0.224 189 G HA3 0.401 4.361 3.960 -0.000 0.000 0.224 189 G C -0.144 174.724 174.900 -0.054 0.000 1.208 189 G CA 0.049 45.121 45.100 -0.045 0.000 0.946 189 G HN 1.126 nan 8.290 nan 0.000 0.481 190 G N -0.962 107.809 108.800 -0.049 0.000 2.645 190 G HA2 0.112 4.072 3.960 -0.000 0.000 0.239 190 G HA3 0.112 4.072 3.960 -0.000 0.000 0.239 190 G C 1.056 175.931 174.900 -0.042 0.000 1.331 190 G CA 0.655 45.725 45.100 -0.050 0.000 0.890 190 G HN 1.887 nan 8.290 nan 0.000 0.572 191 I N 1.134 121.679 120.570 -0.042 0.000 2.142 191 I HA 0.147 4.316 4.170 -0.000 0.000 0.240 191 I C 2.570 178.668 176.117 -0.032 0.000 1.078 191 I CA 3.081 64.361 61.300 -0.034 0.000 1.343 191 I CB -0.695 37.285 38.000 -0.034 0.000 1.046 191 I HN 1.114 nan 8.210 nan 0.000 0.405 192 G N -0.471 108.306 108.800 -0.038 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 -0.038 174.833 174.900 -0.048 0.000 1.155 192 G CA 0.061 45.139 45.100 -0.037 0.000 0.876 192 G HN 0.407 nan 8.290 nan 0.000 0.535 193 D N 0.662 121.033 120.400 -0.049 0.000 2.740 193 D HA -0.167 4.473 4.640 -0.000 0.000 0.231 193 D C 0.803 177.036 176.300 -0.112 0.000 1.194 193 D CA 1.181 55.143 54.000 -0.064 0.000 0.673 193 D CB -1.004 39.771 40.800 -0.043 0.000 0.995 193 D HN 0.634 nan 8.370 nan 0.000 0.411 194 M N -2.431 117.106 119.600 -0.105 0.000 2.690 194 M HA 0.514 4.994 4.480 -0.000 0.000 0.302 194 M C 0.531 176.766 176.300 -0.110 0.000 1.234 194 M CA -0.999 54.224 55.300 -0.128 0.000 0.853 194 M CB 1.975 34.515 32.600 -0.100 0.000 1.748 194 M HN -0.063 nan 8.290 nan 0.000 0.469 195 T N -2.379 112.110 114.554 -0.109 0.000 2.882 195 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 195 T C -2.221 172.417 174.700 -0.103 0.000 1.014 195 T CA -1.345 60.695 62.100 -0.101 0.000 1.049 195 T CB 0.673 69.491 68.868 -0.084 0.000 1.001 195 T HN 0.482 nan 8.240 nan 0.000 0.525 196 P HA -0.151 nan 4.420 nan 0.000 0.216 196 P C 1.964 179.257 177.300 -0.012 0.000 1.153 196 P CA 1.299 64.356 63.100 -0.072 0.000 0.858 196 P CB -0.153 31.482 31.700 -0.108 0.000 0.789 197 S N -0.589 115.076 115.700 -0.059 0.000 2.359 197 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 197 S C 1.862 176.404 174.600 -0.096 0.000 1.039 197 S CA 1.722 59.872 58.200 -0.084 0.000 1.042 197 S CB -0.856 62.106 63.200 -0.397 0.000 0.915 197 S HN 0.179 nan 8.310 nan 0.000 0.439 198 E N 0.369 120.532 120.200 -0.061 0.000 2.058 198 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 198 E C 2.495 179.051 176.600 -0.073 0.000 0.997 198 E CA 1.099 57.474 56.400 -0.042 0.000 0.801 198 E CB -0.225 29.451 29.700 -0.039 0.000 0.746 198 E HN 0.433 nan 8.360 nan 0.000 0.450 199 R N 0.548 120.995 120.500 -0.088 0.000 2.081 199 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 199 R C 2.478 178.699 176.300 -0.132 0.000 1.131 199 R CA 1.072 57.117 56.100 -0.091 0.000 0.960 199 R CB -0.250 30.002 30.300 -0.081 0.000 0.856 199 R HN 0.132 nan 8.270 nan 0.000 0.436 200 L N 0.828 121.921 121.223 -0.217 0.000 1.994 200 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 200 L C 1.969 178.658 176.870 -0.302 0.000 1.071 200 L CA 1.655 56.253 54.840 -0.404 0.000 0.745 200 L CB -0.540 41.050 42.059 -0.782 0.000 0.892 200 L HN 0.116 nan 8.230 nan 0.000 0.431 201 I N 0.371 120.816 120.570 -0.209 0.000 2.194 201 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 201 I C 2.346 178.429 176.117 -0.057 0.000 1.093 201 I CA 1.724 62.977 61.300 -0.078 0.000 1.355 201 I CB -0.743 37.250 38.000 -0.012 0.000 1.046 201 I HN 0.459 nan 8.210 nan 0.000 0.413 202 N N -0.242 118.420 118.700 -0.063 0.000 2.188 202 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 202 N C 1.878 177.363 175.510 -0.042 0.000 1.018 202 N CA 1.308 54.332 53.050 -0.042 0.000 0.858 202 N CB -0.052 38.411 38.487 -0.040 0.000 0.989 202 N HN 0.244 nan 8.380 nan 0.000 0.426 203 M N -0.388 119.174 119.600 -0.063 0.000 2.132 203 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 203 M C 1.812 178.093 176.300 -0.032 0.000 1.065 203 M CA 1.105 56.378 55.300 -0.045 0.000 1.122 203 M CB -0.258 32.316 32.600 -0.044 0.000 1.365 203 M HN 0.210 nan 8.290 nan 0.000 0.411 204 I N -0.158 120.384 120.570 -0.048 0.000 2.286 204 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 204 I C 2.200 178.317 176.117 0.000 0.000 1.115 204 I CA 1.377 62.670 61.300 -0.012 0.000 1.392 204 I CB -0.629 37.376 38.000 0.008 0.000 1.065 204 I HN 0.332 nan 8.210 nan 0.000 0.418 205 T N -0.408 114.143 114.554 -0.006 0.000 2.821 205 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 205 T C 1.127 175.825 174.700 -0.003 0.000 1.046 205 T CA 1.461 63.560 62.100 -0.002 0.000 1.139 205 T CB -0.484 68.382 68.868 -0.002 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