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 1l9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAELACFCYP HLENDSYKFI PFNNLAIKAM LTAKVDKKDM DKFYDSIIYG DATA SEQUENCE IAPPPQFKKR YNTNDNSRGM NFETIMFTKV AMLICEALNS LKVTQANVSN DATA SEQUENCE VLSRVVSIRH LENLVIRKEN PQDILFHSKD LLLKSTLIAI GQSKEIETTI DATA SEQUENCE TAEGGEIVFQ NAAFTMWKLT YLEHQLMPIL DQNFIEYKVT LNEDKPISDV DATA SEQUENCE HVKELVAELR WQYNKFAVIT HGKGHYRIVK YSSVANHADR VYATFKSNVK DATA SEQUENCE TGVNNDFNLL DQRIIWQNWY AFTSSMKQGN TLDVCKRLLF QKMKPEKNPF DATA SEQUENCE KGLSTDRKMD EVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 A N 0.136 122.963 122.820 0.013 0.000 2.392 2 A HA 0.939 5.259 4.320 0.000 0.000 0.283 2 A C -0.304 177.244 177.584 -0.059 0.000 1.197 2 A CA -0.381 51.615 52.037 -0.068 0.000 0.895 2 A CB 1.087 19.999 19.000 -0.145 0.000 1.400 2 A HN 0.328 nan 8.150 nan 0.000 0.461 3 E N -0.108 119.948 120.200 -0.241 0.000 2.373 3 E HA 0.324 4.674 4.350 0.000 0.000 0.263 3 E C 0.717 177.318 176.600 0.001 0.000 1.073 3 E CA -0.178 56.093 56.400 -0.217 0.000 0.894 3 E CB 0.500 29.863 29.700 -0.563 0.000 1.008 3 E HN 0.486 nan 8.360 nan 0.000 0.420 4 L N 1.274 122.541 121.223 0.073 0.000 2.191 4 L HA -0.180 4.161 4.340 0.000 0.000 0.212 4 L C 1.719 178.777 176.870 0.313 0.000 1.103 4 L CA 1.167 56.117 54.840 0.183 0.000 0.769 4 L CB -0.317 41.770 42.059 0.047 0.000 0.908 4 L HN 0.620 nan 8.230 nan 0.000 0.438 5 A N -1.842 121.145 122.820 0.280 0.000 2.255 5 A HA -0.100 4.220 4.320 0.000 0.000 0.206 5 A C 1.996 179.948 177.584 0.615 0.000 1.193 5 A CA 0.550 52.905 52.037 0.530 0.000 0.794 5 A CB -0.806 18.563 19.000 0.615 0.000 0.794 5 A HN 0.522 nan 8.150 nan 0.000 0.481 6 C N -2.202 117.309 119.300 0.352 0.000 2.799 6 C HA 0.312 4.772 4.460 0.000 0.000 0.267 6 C C 1.380 176.529 174.990 0.264 0.000 1.257 6 C CA 0.206 59.364 59.018 0.234 0.000 1.702 6 C CB -1.387 26.183 27.740 -0.282 0.000 1.934 6 C HN 0.710 nan 8.230 nan 0.000 0.594 7 F N -0.053 120.214 119.950 0.528 0.000 2.752 7 F HA 0.259 4.786 4.527 0.000 0.000 0.310 7 F C 1.141 176.892 175.800 -0.082 0.000 1.097 7 F CA -0.194 57.986 58.000 0.301 0.000 1.238 7 F CB -0.187 38.793 39.000 -0.033 0.000 1.061 7 F HN 0.312 nan 8.300 nan 0.000 0.591 8 C N -1.441 117.805 119.300 -0.089 0.000 3.321 8 C HA 0.770 5.230 4.460 0.000 0.000 0.329 8 C C -1.267 173.538 174.990 -0.308 0.000 1.394 8 C CA -1.578 57.124 59.018 -0.527 0.000 1.291 8 C CB 0.946 28.611 27.740 -0.126 0.000 1.606 8 C HN 0.365 nan 8.230 nan 0.000 0.463 9 Y N -1.051 118.960 120.300 -0.483 0.000 2.512 9 Y HA 0.923 5.473 4.550 0.000 0.000 0.348 9 Y C -3.029 172.656 175.900 -0.358 0.000 0.990 9 Y CA -2.796 54.971 58.100 -0.554 0.000 1.033 9 Y CB 1.417 39.425 38.460 -0.753 0.000 1.259 9 Y HN 0.678 nan 8.280 nan 0.000 0.461 10 P HA 0.098 nan 4.420 nan 0.000 0.279 10 P C -1.223 175.944 177.300 -0.222 0.000 1.239 10 P CA 0.402 63.196 63.100 -0.510 0.000 0.789 10 P CB 1.117 32.626 31.700 -0.319 0.000 0.933 11 H N 4.143 122.992 119.070 -0.368 0.000 3.036 11 H HA 0.203 4.759 4.556 0.000 0.000 0.295 11 H C -0.959 174.153 175.328 -0.360 0.000 1.124 11 H CA -0.841 55.050 56.048 -0.262 0.000 1.507 11 H CB 0.779 30.379 29.762 -0.270 0.000 1.591 11 H HN 0.190 nan 8.280 nan 0.000 0.510 12 L N 6.479 127.383 121.223 -0.530 0.000 2.574 12 L HA 0.129 4.469 4.340 0.000 0.000 0.281 12 L C 0.316 177.039 176.870 -0.245 0.000 1.212 12 L CA 0.358 54.774 54.840 -0.706 0.000 1.082 12 L CB -0.619 40.821 42.059 -1.031 0.000 1.362 12 L HN 0.701 nan 8.230 nan 0.000 0.451 13 E N 1.869 122.049 120.200 -0.033 0.000 2.320 13 E HA 0.395 4.745 4.350 0.000 0.000 0.264 13 E C -0.197 176.376 176.600 -0.046 0.000 0.923 13 E CA -0.849 55.573 56.400 0.037 0.000 0.796 13 E CB 0.574 30.321 29.700 0.077 0.000 1.262 13 E HN 0.411 nan 8.360 nan 0.000 0.428 14 N N 1.482 120.160 118.700 -0.036 0.000 2.708 14 N HA -0.220 4.521 4.740 0.000 0.000 0.251 14 N C -1.086 174.398 175.510 -0.044 0.000 1.017 14 N CA 0.834 53.861 53.050 -0.039 0.000 0.742 14 N CB -0.965 37.498 38.487 -0.039 0.000 0.943 14 N HN 0.667 nan 8.380 nan 0.000 0.539 15 D N -1.332 119.033 120.400 -0.059 0.000 2.739 15 D HA -0.143 4.497 4.640 0.000 0.000 0.240 15 D C -0.681 175.584 176.300 -0.060 0.000 1.114 15 D CA 1.774 55.737 54.000 -0.061 0.000 0.695 15 D CB -1.518 39.261 40.800 -0.035 0.000 1.078 15 D HN 0.762 nan 8.370 nan 0.000 0.434 16 S N -2.329 113.308 115.700 -0.105 0.000 2.744 16 S HA 0.276 4.746 4.470 0.000 0.000 0.284 16 S C -0.869 173.651 174.600 -0.134 0.000 0.979 16 S CA -1.191 56.970 58.200 -0.066 0.000 0.870 16 S CB 0.347 63.553 63.200 0.010 0.000 1.094 16 S HN 0.017 nan 8.310 nan 0.000 0.458 17 Y N 1.985 122.241 120.300 -0.074 0.000 2.496 17 Y HA 0.457 5.008 4.550 0.000 0.000 0.334 17 Y C 0.863 176.633 175.900 -0.218 0.000 1.080 17 Y CA 0.587 58.561 58.100 -0.210 0.000 1.355 17 Y CB 0.725 39.002 38.460 -0.305 0.000 1.193 17 Y HN 0.728 nan 8.280 nan 0.000 0.523 18 K N 4.963 125.268 120.400 -0.158 0.000 2.358 18 K HA 0.413 4.733 4.320 0.000 0.000 0.260 18 K C -1.602 174.841 176.600 -0.262 0.000 0.956 18 K CA -0.619 55.611 56.287 -0.095 0.000 0.834 18 K CB 0.599 33.040 32.500 -0.099 0.000 1.102 18 K HN 0.386 nan 8.250 nan 0.000 0.431 19 F N 4.566 124.444 119.950 -0.120 0.000 2.412 19 F HA 0.384 4.911 4.527 0.001 0.000 0.348 19 F C 0.464 176.072 175.800 -0.319 0.000 1.102 19 F CA -0.489 57.374 58.000 -0.228 0.000 1.196 19 F CB 0.681 39.584 39.000 -0.162 0.000 1.144 19 F HN 0.252 nan 8.300 nan 0.000 0.541 20 I N 4.183 124.500 120.570 -0.421 0.000 2.509 20 I HA 0.366 4.536 4.170 0.000 0.000 0.293 20 I C -2.483 173.444 176.117 -0.317 0.000 1.020 20 I CA -2.400 58.649 61.300 -0.418 0.000 1.088 20 I CB 2.289 39.907 38.000 -0.637 0.000 1.267 20 I HN 0.303 nan 8.210 nan 0.000 0.430 21 P HA 0.171 nan 4.420 nan 0.000 0.271 21 P C -0.937 176.438 177.300 0.124 0.000 1.218 21 P CA 0.056 63.129 63.100 -0.045 0.000 0.780 21 P CB 0.408 32.123 31.700 0.025 0.000 0.901 22 F N 0.942 121.121 119.950 0.382 0.000 2.370 22 F HA 0.252 4.779 4.527 0.000 0.000 0.324 22 F C 1.353 177.387 175.800 0.390 0.000 1.116 22 F CA -0.473 57.769 58.000 0.403 0.000 1.123 22 F CB 0.644 39.898 39.000 0.423 0.000 1.238 22 F HN 0.182 nan 8.300 nan 0.000 0.536 23 N N 1.396 120.397 118.700 0.502 0.000 2.473 23 N HA 0.065 4.805 4.740 0.000 0.000 0.291 23 N C 0.482 176.145 175.510 0.254 0.000 1.083 23 N CA -0.313 52.939 53.050 0.338 0.000 0.951 23 N CB 1.214 39.861 38.487 0.267 0.000 1.164 23 N HN 0.574 nan 8.380 nan 0.000 0.480 24 N N 1.600 120.418 118.700 0.196 0.000 2.166 24 N HA -0.138 4.602 4.740 0.000 0.000 0.186 24 N C 1.240 176.784 175.510 0.057 0.000 1.019 24 N CA 0.891 54.032 53.050 0.152 0.000 0.856 24 N CB -0.181 38.351 38.487 0.075 0.000 0.993 24 N HN 0.319 nan 8.380 nan 0.000 0.426 25 L N 0.253 121.401 121.223 -0.126 0.000 2.191 25 L HA 0.097 4.437 4.340 0.000 0.000 0.212 25 L C 2.385 179.104 176.870 -0.252 0.000 1.103 25 L CA 1.132 55.731 54.840 -0.401 0.000 0.769 25 L CB -1.347 40.056 42.059 -1.093 0.000 0.908 25 L HN 0.414 nan 8.230 nan 0.000 0.438 26 A N -0.834 121.966 122.820 -0.033 0.000 1.929 26 A HA -0.113 4.207 4.320 0.000 0.000 0.216 26 A C 2.299 179.827 177.584 -0.093 0.000 1.176 26 A CA 1.265 53.365 52.037 0.105 0.000 0.628 26 A CB -0.483 18.629 19.000 0.186 0.000 0.816 26 A HN 0.361 nan 8.150 nan 0.000 0.444 27 I N -0.723 119.698 120.570 -0.248 0.000 2.226 27 I HA -0.243 3.928 4.170 0.000 0.000 0.245 27 I C 2.524 178.334 176.117 -0.512 0.000 1.100 27 I CA 1.622 62.556 61.300 -0.609 0.000 1.374 27 I CB -0.241 37.104 38.000 -1.091 0.000 1.057 27 I HN 0.308 nan 8.210 nan 0.000 0.413 28 K N 0.946 121.210 120.400 -0.227 0.000 2.097 28 K HA -0.171 4.149 4.320 0.000 0.000 0.206 28 K C 2.178 178.703 176.600 -0.124 0.000 1.049 28 K CA 1.438 57.667 56.287 -0.096 0.000 0.933 28 K CB -0.078 32.426 32.500 0.006 0.000 0.717 28 K HN 0.317 nan 8.250 nan 0.000 0.442 29 A N 1.128 123.895 122.820 -0.088 0.000 1.897 29 A HA -0.159 4.161 4.320 0.000 0.000 0.215 29 A C 2.057 179.511 177.584 -0.217 0.000 1.181 29 A CA 1.258 53.274 52.037 -0.035 0.000 0.620 29 A CB -0.478 18.607 19.000 0.142 0.000 0.821 29 A HN 0.334 nan 8.150 nan 0.000 0.443 30 M N 0.129 119.493 119.600 -0.394 0.000 2.082 30 M HA -0.132 4.348 4.480 0.000 0.000 0.258 30 M C 1.887 177.853 176.300 -0.556 0.000 1.069 30 M CA 1.821 56.640 55.300 -0.802 0.000 1.102 30 M CB -0.955 31.237 32.600 -0.681 0.000 1.336 30 M HN 0.405 nan 8.290 nan 0.000 0.404 31 L N 0.258 121.243 121.223 -0.396 0.000 2.447 31 L HA -0.185 4.156 4.340 0.000 0.000 0.225 31 L C 2.074 178.830 176.870 -0.189 0.000 1.148 31 L CA 1.677 56.354 54.840 -0.272 0.000 0.808 31 L CB -0.766 41.159 42.059 -0.224 0.000 0.928 31 L HN 0.551 nan 8.230 nan 0.000 0.448 32 T N -4.286 110.156 114.554 -0.186 0.000 3.010 32 T HA 0.365 4.715 4.350 0.000 0.000 0.257 32 T C 0.756 175.389 174.700 -0.111 0.000 1.020 32 T CA 0.160 62.192 62.100 -0.113 0.000 0.938 32 T CB 0.192 69.022 68.868 -0.064 0.000 1.049 32 T HN 0.131 nan 8.240 nan 0.000 0.522 33 A N 1.558 124.262 122.820 -0.193 0.000 2.407 33 A HA 0.521 4.841 4.320 0.000 0.000 0.248 33 A C 0.199 177.733 177.584 -0.083 0.000 1.082 33 A CA -0.480 51.476 52.037 -0.135 0.000 0.785 33 A CB 0.210 19.014 19.000 -0.327 0.000 1.020 33 A HN 0.513 nan 8.150 nan 0.000 0.489 34 K N 2.122 122.516 120.400 -0.011 0.000 2.253 34 K HA 0.533 4.853 4.320 0.000 0.000 0.277 34 K C -1.233 175.377 176.600 0.016 0.000 1.053 34 K CA -0.277 56.004 56.287 -0.009 0.000 0.892 34 K CB 0.697 33.197 32.500 0.000 0.000 1.102 34 K HN 0.453 nan 8.250 nan 0.000 0.469 35 V N 3.023 122.935 119.914 -0.004 0.000 2.815 35 V HA 0.247 4.367 4.120 0.000 0.000 0.314 35 V C -0.310 175.780 176.094 -0.005 0.000 1.064 35 V CA -1.047 61.262 62.300 0.015 0.000 0.952 35 V CB 1.972 33.799 31.823 0.007 0.000 1.020 35 V HN 0.805 nan 8.190 nan 0.000 0.439 36 D N 1.720 122.119 120.400 -0.001 0.000 2.304 36 D HA 0.222 4.863 4.640 0.000 0.000 0.247 36 D C 0.865 177.151 176.300 -0.023 0.000 1.089 36 D CA -0.306 53.687 54.000 -0.011 0.000 0.910 36 D CB 1.697 42.492 40.800 -0.008 0.000 1.199 36 D HN 0.451 nan 8.370 nan 0.000 0.426 37 K N 1.156 121.540 120.400 -0.027 0.000 2.160 37 K HA -0.177 4.143 4.320 0.000 0.000 0.206 37 K C 1.536 178.113 176.600 -0.038 0.000 1.047 37 K CA 1.153 57.419 56.287 -0.035 0.000 0.930 37 K CB 0.155 32.638 32.500 -0.029 0.000 0.720 37 K HN 0.280 nan 8.250 nan 0.000 0.450 38 K N 0.491 120.874 120.400 -0.028 0.000 2.362 38 K HA -0.097 4.223 4.320 0.000 0.000 0.200 38 K C 0.615 177.195 176.600 -0.032 0.000 1.046 38 K CA 0.932 57.203 56.287 -0.027 0.000 0.952 38 K CB 0.175 32.664 32.500 -0.018 0.000 0.753 38 K HN 0.205 nan 8.250 nan 0.000 0.466 39 D N -0.287 120.093 120.400 -0.034 0.000 2.469 39 D HA 0.078 4.718 4.640 0.000 0.000 0.213 39 D C 1.404 177.664 176.300 -0.065 0.000 1.135 39 D CA 0.040 54.018 54.000 -0.036 0.000 0.834 39 D CB 0.451 41.246 40.800 -0.009 0.000 1.009 39 D HN 0.022 nan 8.370 nan 0.000 0.507 40 M N 1.391 120.939 119.600 -0.088 0.000 2.337 40 M HA -0.120 4.360 4.480 0.000 0.000 0.261 40 M C 1.135 177.300 176.300 -0.224 0.000 1.067 40 M CA 1.283 56.501 55.300 -0.138 0.000 1.074 40 M CB -0.587 31.934 32.600 -0.131 0.000 1.395 40 M HN 0.071 nan 8.290 nan 0.000 0.431 41 D N -0.413 119.864 120.400 -0.204 0.000 2.340 41 D HA 0.073 4.714 4.640 0.000 0.000 0.217 41 D C 0.069 176.214 176.300 -0.259 0.000 1.081 41 D CA 0.061 53.898 54.000 -0.271 0.000 0.842 41 D CB 0.131 40.819 40.800 -0.187 0.000 0.934 41 D HN 0.216 nan 8.370 nan 0.000 0.511 42 K N -0.040 120.243 120.400 -0.195 0.000 2.166 42 K HA 0.360 4.680 4.320 0.000 0.000 0.245 42 K C -0.415 176.089 176.600 -0.160 0.000 0.967 42 K CA -0.914 55.293 56.287 -0.134 0.000 0.863 42 K CB 1.387 33.876 32.500 -0.018 0.000 1.107 42 K HN -0.144 nan 8.250 nan 0.000 0.436 43 F N 1.526 121.524 119.950 0.080 0.000 2.529 43 F HA 0.034 4.561 4.527 0.000 0.000 0.365 43 F C 0.550 176.386 175.800 0.060 0.000 1.102 43 F CA -0.066 57.997 58.000 0.105 0.000 1.271 43 F CB 0.223 39.315 39.000 0.152 0.000 1.120 43 F HN 0.386 nan 8.300 nan 0.000 0.579 44 Y N 2.590 122.937 120.300 0.078 0.000 2.301 44 Y HA 0.222 4.773 4.550 0.000 0.000 0.325 44 Y C -0.347 175.547 175.900 -0.010 0.000 1.203 44 Y CA -0.847 57.247 58.100 -0.010 0.000 1.255 44 Y CB 0.972 39.381 38.460 -0.084 0.000 1.232 44 Y HN 0.527 nan 8.280 nan 0.000 0.501 45 D N 3.639 123.612 120.400 -0.711 0.000 2.460 45 D HA 0.232 4.872 4.640 0.000 0.000 0.232 45 D C -0.843 175.163 176.300 -0.489 0.000 1.079 45 D CA -0.361 53.376 54.000 -0.439 0.000 0.864 45 D CB 0.602 41.212 40.800 -0.316 0.000 1.048 45 D HN 0.542 nan 8.370 nan 0.000 0.523 46 S N 2.352 118.026 115.700 -0.042 0.000 2.624 46 S HA 0.305 4.775 4.470 0.000 0.000 0.263 46 S C 1.120 175.710 174.600 -0.017 0.000 1.287 46 S CA -0.539 57.742 58.200 0.135 0.000 0.990 46 S CB 1.224 64.591 63.200 0.278 0.000 0.950 46 S HN 0.423 nan 8.310 nan 0.000 0.561 47 I N 0.049 120.594 120.570 -0.040 0.000 3.526 47 I HA 0.115 4.285 4.170 0.000 0.000 0.294 47 I C 1.457 177.488 176.117 -0.144 0.000 1.229 47 I CA 0.240 61.486 61.300 -0.089 0.000 1.408 47 I CB -0.043 37.909 38.000 -0.080 0.000 1.127 47 I HN 0.569 nan 8.210 nan 0.000 0.439 48 I N -0.180 120.231 120.570 -0.265 0.000 2.584 48 I HA -0.128 4.042 4.170 0.000 0.000 0.255 48 I C 1.065 176.748 176.117 -0.723 0.000 1.145 48 I CA 1.654 62.604 61.300 -0.584 0.000 1.462 48 I CB -0.981 36.464 38.000 -0.925 0.000 1.102 48 I HN 0.248 nan 8.210 nan 0.000 0.433 49 Y N 0.845 121.175 120.300 0.050 0.000 2.716 49 Y HA 0.567 5.118 4.550 0.000 0.000 0.260 49 Y C 1.337 177.288 175.900 0.085 0.000 1.141 49 Y CA -0.028 58.114 58.100 0.069 0.000 1.168 49 Y CB 0.011 38.517 38.460 0.076 0.000 1.189 49 Y HN 0.215 nan 8.280 nan 0.000 0.549 50 G N 0.821 109.695 108.800 0.123 0.000 2.693 50 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 50 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 50 G C -0.588 174.356 174.900 0.073 0.000 1.354 50 G CA -0.873 44.287 45.100 0.100 0.000 0.873 50 G HN 0.024 nan 8.290 nan 0.000 0.562 51 I N 1.415 121.964 120.570 -0.034 0.000 2.692 51 I HA 0.500 4.670 4.170 0.000 0.000 0.284 51 I C 1.273 177.475 176.117 0.141 0.000 1.159 51 I CA 0.652 61.896 61.300 -0.093 0.000 1.423 51 I CB 0.310 37.921 38.000 -0.647 0.000 1.380 51 I HN 1.223 nan 8.210 nan 0.000 0.580 52 A N 8.105 130.965 122.820 0.068 0.000 2.350 52 A HA 0.874 5.195 4.320 0.000 0.000 0.318 52 A C -2.587 174.760 177.584 -0.395 0.000 1.132 52 A CA -1.635 50.226 52.037 -0.294 0.000 0.811 52 A CB 1.216 20.143 19.000 -0.122 0.000 1.313 52 A HN 0.474 nan 8.150 nan 0.000 0.454 53 P HA 0.298 nan 4.420 nan 0.000 0.272 53 P C -2.653 174.572 177.300 -0.125 0.000 1.240 53 P CA -1.225 61.697 63.100 -0.296 0.000 0.791 53 P CB -0.506 31.063 31.700 -0.219 0.000 0.978 54 P HA 0.075 nan 4.420 nan 0.000 0.266 54 P C -1.905 175.230 177.300 -0.275 0.000 1.215 54 P CA -0.786 62.107 63.100 -0.346 0.000 0.763 54 P CB -0.587 30.740 31.700 -0.621 0.000 0.806 55 P HA -0.261 nan 4.420 nan 0.000 0.219 55 P C 1.405 178.590 177.300 -0.193 0.000 1.144 55 P CA 1.465 64.443 63.100 -0.204 0.000 0.806 55 P CB -0.296 31.301 31.700 -0.173 0.000 0.771 56 Q N -1.366 118.250 119.800 -0.306 0.000 2.224 56 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 56 Q C 1.262 177.156 176.000 -0.176 0.000 0.970 56 Q CA 1.142 56.765 55.803 -0.300 0.000 0.865 56 Q CB -1.094 27.373 28.738 -0.451 0.000 0.922 56 Q HN 0.289 nan 8.270 nan 0.000 0.445 57 F N 1.123 121.049 119.950 -0.041 0.000 2.695 57 F HA 0.203 4.730 4.527 0.000 0.000 0.301 57 F C 1.915 177.727 175.800 0.021 0.000 1.182 57 F CA -0.409 57.580 58.000 -0.019 0.000 1.412 57 F CB 0.167 39.173 39.000 0.010 0.000 1.056 57 F HN 0.044 nan 8.300 nan 0.000 0.522 58 K N 1.284 121.768 120.400 0.140 0.000 2.044 58 K HA -0.224 4.097 4.320 0.000 0.000 0.210 58 K C 1.815 178.476 176.600 0.103 0.000 1.049 58 K CA 1.464 57.811 56.287 0.100 0.000 0.927 58 K CB -0.008 32.490 32.500 -0.004 0.000 0.713 58 K HN 0.238 nan 8.250 nan 0.000 0.443 59 K N 0.017 120.449 120.400 0.054 0.000 2.442 59 K HA -0.089 4.232 4.320 0.000 0.000 0.198 59 K C 1.690 178.264 176.600 -0.042 0.000 1.044 59 K CA 0.670 56.966 56.287 0.016 0.000 0.948 59 K CB 0.107 32.617 32.500 0.016 0.000 0.762 59 K HN 0.058 nan 8.250 nan 0.000 0.472 60 R N -0.040 120.377 120.500 -0.137 0.000 2.275 60 R HA 0.025 4.365 4.340 0.000 0.000 0.199 60 R C 0.002 175.980 176.300 -0.538 0.000 0.989 60 R CA 0.630 56.500 56.100 -0.383 0.000 1.016 60 R CB -0.053 29.880 30.300 -0.612 0.000 0.918 60 R HN 0.204 nan 8.270 nan 0.000 0.473 61 Y N 1.007 121.266 120.300 -0.068 0.000 2.328 61 Y HA 0.286 4.836 4.550 0.001 0.000 0.337 61 Y C 0.383 176.319 175.900 0.061 0.000 0.966 61 Y CA -1.231 56.846 58.100 -0.039 0.000 1.136 61 Y CB 0.817 39.081 38.460 -0.327 0.000 1.170 61 Y HN -0.197 nan 8.280 nan 0.000 0.470 62 N N 2.253 121.104 118.700 0.252 0.000 2.407 62 N HA 0.148 4.889 4.740 0.000 0.000 0.250 62 N C 0.169 175.796 175.510 0.195 0.000 1.236 62 N CA 0.484 53.631 53.050 0.162 0.000 0.879 62 N CB 0.922 39.472 38.487 0.105 0.000 1.088 62 N HN 0.850 nan 8.380 nan 0.000 0.450 63 T N -2.766 111.853 114.554 0.108 0.000 2.647 63 T HA 0.261 4.611 4.350 0.000 0.000 0.295 63 T C 0.838 175.562 174.700 0.041 0.000 1.126 63 T CA -0.873 61.278 62.100 0.085 0.000 1.040 63 T CB 1.017 69.927 68.868 0.071 0.000 1.472 63 T HN 0.452 nan 8.240 nan 0.000 0.500 64 N N 0.564 119.278 118.700 0.025 0.000 2.348 64 N HA -0.134 4.606 4.740 0.000 0.000 0.185 64 N C 0.333 175.850 175.510 0.012 0.000 1.019 64 N CA 1.423 54.480 53.050 0.011 0.000 0.880 64 N CB -0.040 38.450 38.487 0.005 0.000 0.965 64 N HN 0.695 nan 8.380 nan 0.000 0.437 65 D N -1.345 119.064 120.400 0.015 0.000 2.650 65 D HA 0.072 4.712 4.640 0.000 0.000 0.265 65 D C -0.824 175.485 176.300 0.015 0.000 1.339 65 D CA -0.334 53.673 54.000 0.012 0.000 0.816 65 D CB -0.355 40.449 40.800 0.007 0.000 1.091 65 D HN 0.002 nan 8.370 nan 0.000 0.483 66 N N 0.537 119.250 118.700 0.023 0.000 2.542 66 N HA 0.066 4.806 4.740 0.000 0.000 0.288 66 N C -0.494 175.033 175.510 0.028 0.000 1.115 66 N CA -0.312 52.753 53.050 0.025 0.000 0.924 66 N CB 1.941 40.448 38.487 0.033 0.000 1.526 66 N HN -0.072 nan 8.380 nan 0.000 0.515 67 S N 2.219 117.929 115.700 0.017 0.000 2.629 67 S HA 0.199 4.669 4.470 0.000 0.000 0.236 67 S C 1.279 175.882 174.600 0.006 0.000 1.010 67 S CA -0.283 57.925 58.200 0.014 0.000 0.981 67 S CB 0.595 63.800 63.200 0.009 0.000 0.919 67 S HN 0.430 nan 8.310 nan 0.000 0.514 68 R N 2.033 122.534 120.500 0.002 0.000 2.276 68 R HA 0.380 4.721 4.340 0.000 0.000 0.196 68 R C 1.217 177.506 176.300 -0.019 0.000 0.961 68 R CA 0.717 56.811 56.100 -0.010 0.000 1.024 68 R CB -0.647 29.648 30.300 -0.009 0.000 0.940 68 R HN 0.520 nan 8.270 nan 0.000 0.480 69 G N -0.481 108.313 108.800 -0.009 0.000 2.714 69 G HA2 0.364 4.324 3.960 0.000 0.000 0.197 69 G HA3 0.364 4.324 3.960 0.000 0.000 0.197 69 G C -0.079 174.822 174.900 0.001 0.000 1.449 69 G CA -0.183 44.898 45.100 -0.031 0.000 1.065 69 G HN 0.282 nan 8.290 nan 0.000 0.575 70 M N -1.389 118.225 119.600 0.022 0.000 2.777 70 M HA 0.534 5.014 4.480 0.000 0.000 0.307 70 M C -1.114 175.293 176.300 0.178 0.000 1.228 70 M CA -0.951 54.410 55.300 0.103 0.000 0.871 70 M CB 2.046 34.728 32.600 0.136 0.000 1.721 70 M HN 0.149 nan 8.290 nan 0.000 0.487 71 N N 2.476 121.267 118.700 0.151 0.000 3.083 71 N HA 0.193 4.933 4.740 0.000 0.000 0.260 71 N C 0.061 175.586 175.510 0.024 0.000 1.163 71 N CA -0.146 52.936 53.050 0.053 0.000 1.060 71 N CB -0.152 38.348 38.487 0.022 0.000 1.345 71 N HN 0.769 nan 8.380 nan 0.000 0.515 72 F N 0.083 119.988 119.950 -0.075 0.000 2.583 72 F HA 0.069 4.596 4.527 0.000 0.000 0.297 72 F C 1.126 176.713 175.800 -0.354 0.000 1.131 72 F CA 0.580 58.310 58.000 -0.450 0.000 1.467 72 F CB 0.003 38.560 39.000 -0.738 0.000 1.097 72 F HN 0.114 nan 8.300 nan 0.000 0.586 73 E N 0.939 120.697 120.200 -0.737 0.000 2.479 73 E HA 0.023 4.373 4.350 0.000 0.000 0.193 73 E C 0.955 177.458 176.600 -0.161 0.000 1.049 73 E CA 0.457 56.562 56.400 -0.491 0.000 0.870 73 E CB 0.056 29.395 29.700 -0.602 0.000 0.944 73 E HN 0.539 nan 8.360 nan 0.000 0.492 74 T N -1.530 112.991 114.554 -0.055 0.000 2.788 74 T HA 0.134 4.484 4.350 0.000 0.000 0.287 74 T C 1.207 175.983 174.700 0.126 0.000 1.007 74 T CA -0.562 61.562 62.100 0.040 0.000 1.005 74 T CB 0.956 69.868 68.868 0.074 0.000 1.012 74 T HN -0.209 nan 8.240 nan 0.000 0.530 75 I N 0.519 121.149 120.570 0.101 0.000 2.353 75 I HA 0.018 4.188 4.170 0.000 0.000 0.248 75 I C 2.503 178.701 176.117 0.136 0.000 1.119 75 I CA 0.944 62.311 61.300 0.111 0.000 1.417 75 I CB -0.927 37.114 38.000 0.068 0.000 1.078 75 I HN 0.630 nan 8.210 nan 0.000 0.421 76 M N 0.255 119.932 119.600 0.127 0.000 2.202 76 M HA -0.244 4.236 4.480 0.000 0.000 0.262 76 M C 2.125 178.533 176.300 0.180 0.000 1.063 76 M CA 1.683 57.051 55.300 0.113 0.000 1.097 76 M CB -0.778 31.874 32.600 0.086 0.000 1.382 76 M HN 0.273 nan 8.290 nan 0.000 0.413 77 F N -0.059 119.983 119.950 0.153 0.000 2.134 77 F HA -0.178 4.349 4.527 0.000 0.000 0.299 77 F C 1.899 177.857 175.800 0.263 0.000 1.097 77 F CA 2.200 60.359 58.000 0.266 0.000 1.264 77 F CB -0.880 38.290 39.000 0.284 0.000 1.001 77 F HN 0.154 nan 8.300 nan 0.000 0.479 78 T N 0.666 115.350 114.554 0.216 0.000 2.708 78 T HA -0.179 4.172 4.350 0.000 0.000 0.266 78 T C 1.905 176.595 174.700 -0.018 0.000 1.037 78 T CA 1.755 63.911 62.100 0.093 0.000 1.146 78 T CB -0.227 68.748 68.868 0.179 0.000 0.865 78 T HN 0.224 nan 8.240 nan 0.000 0.435 79 K N 0.496 120.903 120.400 0.011 0.000 2.009 79 K HA -0.068 4.252 4.320 0.000 0.000 0.210 79 K C 2.333 178.882 176.600 -0.085 0.000 1.049 79 K CA 1.134 57.406 56.287 -0.025 0.000 0.929 79 K CB -0.600 31.897 32.500 -0.005 0.000 0.714 79 K HN 0.087 nan 8.250 nan 0.000 0.440 80 V N 1.315 121.163 119.914 -0.109 0.000 2.392 80 V HA -0.285 3.835 4.120 0.000 0.000 0.249 80 V C 2.305 178.223 176.094 -0.294 0.000 1.059 80 V CA 2.047 64.222 62.300 -0.210 0.000 1.051 80 V CB -0.678 31.010 31.823 -0.224 0.000 0.658 80 V HN 0.413 nan 8.190 nan 0.000 0.455 81 A N -0.630 122.029 122.820 -0.267 0.000 1.877 81 A HA -0.250 4.070 4.320 0.000 0.000 0.216 81 A C 2.240 179.733 177.584 -0.152 0.000 1.186 81 A CA 2.268 54.182 52.037 -0.205 0.000 0.620 81 A CB -0.469 18.376 19.000 -0.259 0.000 0.822 81 A HN 0.491 nan 8.150 nan 0.000 0.443 82 M N -0.728 118.800 119.600 -0.120 0.000 2.117 82 M HA -0.108 4.372 4.480 0.000 0.000 0.262 82 M C 2.236 178.470 176.300 -0.110 0.000 1.065 82 M CA 1.249 56.495 55.300 -0.089 0.000 1.114 82 M CB -0.413 32.151 32.600 -0.059 0.000 1.361 82 M HN 0.456 nan 8.290 nan 0.000 0.408 83 L N 0.922 122.067 121.223 -0.129 0.000 2.043 83 L HA -0.239 4.102 4.340 0.000 0.000 0.212 83 L C 2.143 178.918 176.870 -0.160 0.000 1.075 83 L CA 2.043 56.802 54.840 -0.135 0.000 0.752 83 L CB -0.553 41.421 42.059 -0.142 0.000 0.891 83 L HN 0.341 nan 8.230 nan 0.000 0.432 84 I N -1.062 119.386 120.570 -0.203 0.000 2.202 84 I HA -0.336 3.834 4.170 0.000 0.000 0.242 84 I C 2.795 178.796 176.117 -0.193 0.000 1.091 84 I CA 1.134 62.299 61.300 -0.225 0.000 1.368 84 I CB -0.469 37.367 38.000 -0.274 0.000 1.058 84 I HN 0.322 nan 8.210 nan 0.000 0.410 85 C N 0.616 119.828 119.300 -0.145 0.000 2.413 85 C HA -0.211 4.249 4.460 0.000 0.000 0.276 85 C C 2.809 177.751 174.990 -0.081 0.000 1.248 85 C CA 1.370 60.332 59.018 -0.093 0.000 1.742 85 C CB -1.040 26.668 27.740 -0.054 0.000 2.017 85 C HN 0.537 nan 8.230 nan 0.000 0.481 86 E N 0.614 120.762 120.200 -0.087 0.000 2.160 86 E HA -0.196 4.154 4.350 0.000 0.000 0.195 86 E C 2.088 178.639 176.600 -0.082 0.000 0.991 86 E CA 1.402 57.758 56.400 -0.074 0.000 0.810 86 E CB -0.107 29.546 29.700 -0.079 0.000 0.742 86 E HN 0.641 nan 8.360 nan 0.000 0.466 87 A N 0.761 123.511 122.820 -0.115 0.000 1.855 87 A HA -0.030 4.290 4.320 0.000 0.000 0.213 87 A C 2.167 179.665 177.584 -0.143 0.000 1.195 87 A CA 0.667 52.631 52.037 -0.123 0.000 0.610 87 A CB -0.561 18.352 19.000 -0.144 0.000 0.837 87 A HN 0.289 nan 8.150 nan 0.000 0.444 88 L N 0.163 121.250 121.223 -0.228 0.000 2.131 88 L HA -0.175 4.165 4.340 0.000 0.000 0.210 88 L C 1.793 178.593 176.870 -0.117 0.000 1.092 88 L CA 0.946 55.581 54.840 -0.343 0.000 0.759 88 L CB -0.559 40.978 42.059 -0.870 0.000 0.903 88 L HN 0.381 nan 8.230 nan 0.000 0.435 89 N N -0.480 118.217 118.700 -0.004 0.000 2.459 89 N HA -0.107 4.633 4.740 0.000 0.000 0.181 89 N C 1.921 177.459 175.510 0.046 0.000 1.046 89 N CA 1.312 54.422 53.050 0.101 0.000 0.904 89 N CB -0.001 38.531 38.487 0.074 0.000 0.964 89 N HN 0.347 nan 8.380 nan 0.000 0.444 90 S N -0.512 115.187 115.700 -0.002 0.000 2.558 90 S HA 0.139 4.609 4.470 0.000 0.000 0.217 90 S C 0.739 175.340 174.600 0.002 0.000 0.975 90 S CA -0.172 58.024 58.200 -0.006 0.000 0.912 90 S CB -0.073 63.111 63.200 -0.027 0.000 0.776 90 S HN 0.121 nan 8.310 nan 0.000 0.526 91 L N 2.496 123.722 121.223 0.006 0.000 2.494 91 L HA 0.356 4.696 4.340 0.000 0.000 0.251 91 L C -0.362 176.548 176.870 0.066 0.000 1.119 91 L CA -0.567 54.280 54.840 0.013 0.000 1.026 91 L CB 0.337 42.381 42.059 -0.026 0.000 1.370 91 L HN 0.097 nan 8.230 nan 0.000 0.426 92 K N 1.472 121.913 120.400 0.068 0.000 2.178 92 K HA -0.009 4.311 4.320 0.000 0.000 0.256 92 K C -0.143 176.526 176.600 0.115 0.000 1.258 92 K CA -0.035 56.308 56.287 0.094 0.000 1.273 92 K CB -0.293 32.244 32.500 0.062 0.000 0.834 92 K HN 0.236 nan 8.250 nan 0.000 0.447 93 V N 2.929 122.952 119.914 0.181 0.000 2.649 93 V HA 0.049 4.169 4.120 0.000 0.000 0.292 93 V C 0.651 176.847 176.094 0.170 0.000 1.055 93 V CA -0.293 62.110 62.300 0.170 0.000 1.023 93 V CB 1.627 33.608 31.823 0.263 0.000 0.992 93 V HN 0.650 nan 8.190 nan 0.000 0.480 94 T N 4.039 118.652 114.554 0.098 0.000 2.943 94 T HA 0.238 4.588 4.350 0.000 0.000 0.284 94 T C 0.989 175.700 174.700 0.019 0.000 1.015 94 T CA -0.484 61.680 62.100 0.106 0.000 1.042 94 T CB 1.623 70.535 68.868 0.073 0.000 1.055 94 T HN 0.715 nan 8.240 nan 0.000 0.500 95 Q N 1.232 121.094 119.800 0.102 0.000 1.978 95 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 95 Q C 2.544 178.516 176.000 -0.046 0.000 1.013 95 Q CA 1.949 57.771 55.803 0.032 0.000 0.869 95 Q CB -0.596 28.236 28.738 0.157 0.000 0.953 95 Q HN 0.850 nan 8.270 nan 0.000 0.415 96 A N 1.118 123.943 122.820 0.008 0.000 2.139 96 A HA -0.221 4.099 4.320 0.000 0.000 0.221 96 A C 1.556 179.136 177.584 -0.006 0.000 1.159 96 A CA 1.667 53.708 52.037 0.006 0.000 0.662 96 A CB -0.392 18.619 19.000 0.018 0.000 0.796 96 A HN 0.371 nan 8.150 nan 0.000 0.463 97 N N -0.162 118.523 118.700 -0.024 0.000 2.368 97 N HA -0.069 4.671 4.740 0.000 0.000 0.178 97 N C 1.972 177.471 175.510 -0.018 0.000 1.021 97 N CA 1.577 54.620 53.050 -0.013 0.000 0.875 97 N CB -0.880 37.608 38.487 0.003 0.000 1.020 97 N HN 0.497 nan 8.380 nan 0.000 0.433 98 V N 1.392 121.248 119.914 -0.098 0.000 2.277 98 V HA -0.327 3.793 4.120 0.000 0.000 0.255 98 V C 2.600 178.731 176.094 0.062 0.000 1.074 98 V CA 2.725 64.991 62.300 -0.057 0.000 1.058 98 V CB -1.559 30.002 31.823 -0.436 0.000 0.656 98 V HN 0.387 nan 8.190 nan 0.000 0.449 99 S N 2.136 117.859 115.700 0.038 0.000 2.365 99 S HA -0.351 4.120 4.470 0.000 0.000 0.221 99 S C 1.720 176.381 174.600 0.102 0.000 1.037 99 S CA 2.242 60.501 58.200 0.098 0.000 1.060 99 S CB -1.425 61.817 63.200 0.070 0.000 0.974 99 S HN 0.713 nan 8.310 nan 0.000 0.427 100 N N 1.811 120.549 118.700 0.063 0.000 2.069 100 N HA -0.055 4.686 4.740 0.000 0.000 0.191 100 N C 1.746 177.286 175.510 0.050 0.000 1.031 100 N CA 1.402 54.484 53.050 0.053 0.000 0.852 100 N CB -1.012 37.493 38.487 0.030 0.000 1.018 100 N HN 0.298 nan 8.380 nan 0.000 0.423 101 V N 1.190 121.128 119.914 0.040 0.000 2.252 101 V HA -0.235 3.885 4.120 0.000 0.000 0.249 101 V C 2.108 178.217 176.094 0.024 0.000 1.056 101 V CA 1.572 63.876 62.300 0.008 0.000 1.022 101 V CB -0.687 31.124 31.823 -0.020 0.000 0.641 101 V HN 0.327 nan 8.190 nan 0.000 0.445 102 L N 0.765 122.053 121.223 0.107 0.000 2.275 102 L HA -0.088 4.253 4.340 0.000 0.000 0.215 102 L C 2.364 179.327 176.870 0.156 0.000 1.119 102 L CA 1.495 56.438 54.840 0.172 0.000 0.790 102 L CB -0.581 41.683 42.059 0.342 0.000 0.919 102 L HN 0.545 nan 8.230 nan 0.000 0.443 103 S N -0.972 114.809 115.700 0.135 0.000 2.593 103 S HA -0.031 4.439 4.470 0.000 0.000 0.217 103 S C 1.066 175.698 174.600 0.053 0.000 0.966 103 S CA -0.354 57.919 58.200 0.123 0.000 0.914 103 S CB -0.256 63.028 63.200 0.140 0.000 0.776 103 S HN 0.188 nan 8.310 nan 0.000 0.523 104 R N 2.449 122.966 120.500 0.030 0.000 2.446 104 R HA 0.250 4.590 4.340 0.000 0.000 0.314 104 R C -0.880 175.410 176.300 -0.016 0.000 1.003 104 R CA 0.013 56.112 56.100 -0.001 0.000 1.018 104 R CB -0.279 30.007 30.300 -0.023 0.000 0.945 104 R HN 0.161 nan 8.270 nan 0.000 0.419 105 V N 6.809 126.714 119.914 -0.016 0.000 2.530 105 V HA 0.306 4.426 4.120 0.000 0.000 0.282 105 V C 0.244 176.322 176.094 -0.027 0.000 1.048 105 V CA -0.111 62.173 62.300 -0.027 0.000 0.997 105 V CB 1.027 32.838 31.823 -0.020 0.000 0.987 105 V HN 0.676 nan 8.190 nan 0.000 0.477 106 V N 2.012 121.907 119.914 -0.031 0.000 3.141 106 V HA 0.725 4.845 4.120 0.000 0.000 0.312 106 V C -0.056 176.017 176.094 -0.034 0.000 1.157 106 V CA -0.786 61.483 62.300 -0.051 0.000 1.041 106 V CB 2.153 33.914 31.823 -0.103 0.000 1.071 106 V HN 0.735 nan 8.190 nan 0.000 0.441 107 S N 0.866 116.545 115.700 -0.035 0.000 2.422 107 S HA 0.391 4.861 4.470 0.000 0.000 0.283 107 S C 0.906 175.501 174.600 -0.009 0.000 1.163 107 S CA -0.474 57.724 58.200 -0.004 0.000 1.054 107 S CB -0.438 62.801 63.200 0.065 0.000 0.967 107 S HN 0.648 nan 8.310 nan 0.000 0.499 108 I N 4.932 125.499 120.570 -0.005 0.000 2.315 108 I HA -0.164 4.006 4.170 0.000 0.000 0.248 108 I C 2.634 178.778 176.117 0.045 0.000 1.117 108 I CA 0.995 62.302 61.300 0.011 0.000 1.404 108 I CB -0.202 37.872 38.000 0.123 0.000 1.071 108 I HN 0.628 nan 8.210 nan 0.000 0.419 109 R N -0.404 120.108 120.500 0.020 0.000 2.091 109 R HA -0.222 4.118 4.340 0.000 0.000 0.238 109 R C 2.488 178.939 176.300 0.251 0.000 1.136 109 R CA 1.358 57.519 56.100 0.100 0.000 0.959 109 R CB -0.568 29.417 30.300 -0.525 0.000 0.856 109 R HN 0.390 nan 8.270 nan 0.000 0.437 110 H N 0.947 120.049 119.070 0.054 0.000 2.353 110 H HA -0.059 4.497 4.556 0.000 0.000 0.300 110 H C 1.876 177.197 175.328 -0.011 0.000 1.090 110 H CA 1.576 57.651 56.048 0.045 0.000 1.327 110 H CB 0.015 29.773 29.762 -0.005 0.000 1.383 110 H HN 0.153 nan 8.280 nan 0.000 0.508 111 L N 0.169 121.469 121.223 0.129 0.000 2.072 111 L HA -0.107 4.233 4.340 0.000 0.000 0.205 111 L C 2.657 179.508 176.870 -0.030 0.000 1.079 111 L CA 1.424 56.258 54.840 -0.010 0.000 0.752 111 L CB -0.438 41.519 42.059 -0.170 0.000 0.906 111 L HN 0.281 nan 8.230 nan 0.000 0.436 112 E N 0.454 120.641 120.200 -0.023 0.000 2.110 112 E HA -0.225 4.126 4.350 0.000 0.000 0.193 112 E C 1.918 178.443 176.600 -0.126 0.000 0.988 112 E CA 1.069 57.400 56.400 -0.115 0.000 0.804 112 E CB 0.157 29.703 29.700 -0.257 0.000 0.745 112 E HN 0.377 nan 8.360 nan 0.000 0.458 113 N N 0.353 119.040 118.700 -0.022 0.000 2.188 113 N HA -0.113 4.627 4.740 0.000 0.000 0.184 113 N C 1.873 177.358 175.510 -0.041 0.000 1.018 113 N CA 0.809 53.852 53.050 -0.012 0.000 0.858 113 N CB -0.148 38.356 38.487 0.028 0.000 0.989 113 N HN 0.233 nan 8.380 nan 0.000 0.426 114 L N 0.047 121.255 121.223 -0.024 0.000 2.093 114 L HA -0.097 4.243 4.340 0.000 0.000 0.208 114 L C 2.169 179.023 176.870 -0.026 0.000 1.085 114 L CA 0.586 55.412 54.840 -0.024 0.000 0.755 114 L CB -0.371 41.689 42.059 0.001 0.000 0.904 114 L HN -0.036 nan 8.230 nan 0.000 0.435 115 V N 0.252 120.143 119.914 -0.039 0.000 2.332 115 V HA -0.306 3.814 4.120 0.000 0.000 0.248 115 V C 2.302 178.388 176.094 -0.013 0.000 1.055 115 V CA 1.880 64.159 62.300 -0.035 0.000 1.038 115 V CB -0.327 31.466 31.823 -0.050 0.000 0.651 115 V HN 0.335 nan 8.190 nan 0.000 0.450 116 I N -0.796 119.759 120.570 -0.025 0.000 2.361 116 I HA -0.226 3.945 4.170 0.000 0.000 0.251 116 I C 2.737 178.870 176.117 0.026 0.000 1.133 116 I CA 1.433 62.730 61.300 -0.004 0.000 1.413 116 I CB -0.351 37.638 38.000 -0.018 0.000 1.073 116 I HN 0.230 nan 8.210 nan 0.000 0.424 117 R N 1.203 121.717 120.500 0.022 0.000 2.057 117 R HA -0.159 4.181 4.340 0.000 0.000 0.229 117 R C 2.340 178.694 176.300 0.089 0.000 1.136 117 R CA 1.651 57.781 56.100 0.051 0.000 0.952 117 R CB -0.261 30.054 30.300 0.025 0.000 0.848 117 R HN 0.328 nan 8.270 nan 0.000 0.430 118 K N 1.018 121.458 120.400 0.068 0.000 2.209 118 K HA -0.113 4.207 4.320 0.000 0.000 0.204 118 K C 1.394 178.110 176.600 0.194 0.000 1.048 118 K CA 1.562 57.901 56.287 0.088 0.000 0.940 118 K CB -0.113 32.386 32.500 -0.001 0.000 0.729 118 K HN 0.194 nan 8.250 nan 0.000 0.451 119 E N 0.582 120.875 120.200 0.156 0.000 2.427 119 E HA -0.062 4.288 4.350 0.000 0.000 0.196 119 E C -0.157 176.569 176.600 0.209 0.000 1.028 119 E CA 0.061 56.586 56.400 0.207 0.000 0.864 119 E CB -0.127 29.631 29.700 0.097 0.000 0.813 119 E HN 0.486 nan 8.360 nan 0.000 0.514 120 N N 1.431 120.210 118.700 0.132 0.000 2.414 120 N HA 0.047 4.787 4.740 0.000 0.000 0.256 120 N C -2.082 173.271 175.510 -0.262 0.000 1.029 120 N CA -1.922 51.103 53.050 -0.042 0.000 0.948 120 N CB 1.333 39.824 38.487 0.006 0.000 1.102 120 N HN -0.270 nan 8.380 nan 0.000 0.496 121 P HA -0.170 nan 4.420 nan 0.000 0.219 121 P C 0.556 177.717 177.300 -0.232 0.000 1.146 121 P CA 1.308 63.777 63.100 -1.051 0.000 0.808 121 P CB 0.228 31.475 31.700 -0.756 0.000 0.779 122 Q N -1.226 118.506 119.800 -0.113 0.000 2.230 122 Q HA -0.052 4.289 4.340 0.000 0.000 0.202 122 Q C 0.840 176.885 176.000 0.076 0.000 0.963 122 Q CA 0.460 56.263 55.803 0.000 0.000 0.866 122 Q CB -0.239 28.490 28.738 -0.015 0.000 0.931 122 Q HN 0.320 nan 8.270 nan 0.000 0.452 123 D N 0.496 120.959 120.400 0.105 0.000 2.302 123 D HA 0.014 4.654 4.640 0.000 0.000 0.248 123 D C 1.310 177.756 176.300 0.243 0.000 1.094 123 D CA -0.167 53.925 54.000 0.153 0.000 0.897 123 D CB 1.158 42.041 40.800 0.140 0.000 1.200 123 D HN 0.104 nan 8.370 nan 0.000 0.429 124 I N 0.960 121.647 120.570 0.196 0.000 2.335 124 I HA -0.247 3.923 4.170 0.000 0.000 0.251 124 I C 1.908 178.154 176.117 0.215 0.000 1.129 124 I CA 0.883 62.309 61.300 0.210 0.000 1.402 124 I CB -0.292 37.782 38.000 0.124 0.000 1.069 124 I HN 0.326 nan 8.210 nan 0.000 0.424 125 L N 0.057 121.375 121.223 0.158 0.000 2.265 125 L HA -0.168 4.173 4.340 0.000 0.000 0.215 125 L C 2.632 179.551 176.870 0.081 0.000 1.117 125 L CA 1.302 56.200 54.840 0.097 0.000 0.782 125 L CB -0.676 41.421 42.059 0.062 0.000 0.914 125 L HN 0.281 nan 8.230 nan 0.000 0.441 126 F N 0.628 120.567 119.950 -0.018 0.000 2.171 126 F HA -0.229 4.298 4.527 0.000 0.000 0.300 126 F C 2.339 177.964 175.800 -0.292 0.000 1.090 126 F CA 1.879 59.777 58.000 -0.170 0.000 1.293 126 F CB -0.055 38.796 39.000 -0.249 0.000 1.013 126 F HN 0.134 nan 8.300 nan 0.000 0.486 127 H N -2.101 117.066 119.070 0.162 0.000 2.486 127 H HA 0.195 4.751 4.556 0.000 0.000 0.287 127 H C 0.819 176.145 175.328 -0.005 0.000 1.010 127 H CA 0.823 56.914 56.048 0.071 0.000 1.324 127 H CB -0.105 29.742 29.762 0.142 0.000 1.446 127 H HN 0.053 nan 8.280 nan 0.000 0.537 128 S N 0.736 116.497 115.700 0.102 0.000 2.423 128 S HA 0.173 4.643 4.470 0.000 0.000 0.317 128 S C 1.196 175.791 174.600 -0.009 0.000 1.065 128 S CA -0.716 57.510 58.200 0.044 0.000 1.111 128 S CB 0.697 63.930 63.200 0.055 0.000 0.968 128 S HN 0.157 nan 8.310 nan 0.000 0.474 129 K N 3.840 124.219 120.400 -0.035 0.000 2.097 129 K HA -0.059 4.261 4.320 0.000 0.000 0.205 129 K C 1.603 178.181 176.600 -0.035 0.000 1.050 129 K CA 1.722 57.976 56.287 -0.055 0.000 0.938 129 K CB -0.270 32.192 32.500 -0.062 0.000 0.718 129 K HN 0.741 nan 8.250 nan 0.000 0.442 130 D N 0.066 120.454 120.400 -0.020 0.000 2.097 130 D HA -0.165 4.476 4.640 0.000 0.000 0.195 130 D C 1.874 178.167 176.300 -0.011 0.000 0.989 130 D CA 1.168 55.159 54.000 -0.015 0.000 0.827 130 D CB 0.098 40.894 40.800 -0.006 0.000 0.966 130 D HN 0.229 nan 8.370 nan 0.000 0.456 131 L N 0.326 121.549 121.223 -0.001 0.000 2.017 131 L HA -0.192 4.148 4.340 0.000 0.000 0.208 131 L C 2.724 179.591 176.870 -0.005 0.000 1.073 131 L CA 0.517 55.361 54.840 0.006 0.000 0.745 131 L CB -0.428 41.646 42.059 0.025 0.000 0.894 131 L HN 0.145 nan 8.230 nan 0.000 0.432 132 L N -0.422 120.793 121.223 -0.014 0.000 2.042 132 L HA -0.238 4.102 4.340 0.000 0.000 0.210 132 L C 2.265 179.111 176.870 -0.040 0.000 1.076 132 L CA 1.788 56.611 54.840 -0.028 0.000 0.749 132 L CB -0.397 41.634 42.059 -0.046 0.000 0.893 132 L HN 0.070 nan 8.230 nan 0.000 0.432 133 L N -0.531 120.667 121.223 -0.042 0.000 2.056 133 L HA -0.148 4.193 4.340 0.000 0.000 0.207 133 L C 2.504 179.347 176.870 -0.046 0.000 1.078 133 L CA 1.593 56.403 54.840 -0.050 0.000 0.749 133 L CB -0.895 41.136 42.059 -0.047 0.000 0.901 133 L HN 0.238 nan 8.230 nan 0.000 0.433 134 K N -0.988 119.393 120.400 -0.031 0.000 2.032 134 K HA -0.138 4.182 4.320 0.000 0.000 0.209 134 K C 2.211 178.793 176.600 -0.031 0.000 1.048 134 K CA 1.657 57.928 56.287 -0.027 0.000 0.927 134 K CB -0.339 32.154 32.500 -0.012 0.000 0.712 134 K HN 0.217 nan 8.250 nan 0.000 0.441 135 S N 0.571 116.256 115.700 -0.025 0.000 2.359 135 S HA -0.126 4.344 4.470 0.000 0.000 0.224 135 S C 2.076 176.649 174.600 -0.045 0.000 1.035 135 S CA 1.829 60.017 58.200 -0.019 0.000 1.018 135 S CB -0.329 62.866 63.200 -0.008 0.000 0.876 135 S HN 0.373 nan 8.310 nan 0.000 0.448 136 T N 2.739 117.254 114.554 -0.065 0.000 2.777 136 T HA 0.083 4.434 4.350 0.000 0.000 0.266 136 T C 1.780 176.403 174.700 -0.128 0.000 1.040 136 T CA 0.854 62.893 62.100 -0.103 0.000 1.141 136 T CB -0.399 68.406 68.868 -0.106 0.000 0.868 136 T HN 0.234 nan 8.240 nan 0.000 0.444 137 L N 0.355 121.516 121.223 -0.103 0.000 2.083 137 L HA -0.046 4.294 4.340 0.000 0.000 0.209 137 L C 2.435 179.243 176.870 -0.104 0.000 1.083 137 L CA 1.093 55.872 54.840 -0.103 0.000 0.752 137 L CB -0.599 41.414 42.059 -0.076 0.000 0.899 137 L HN 0.283 nan 8.230 nan 0.000 0.433 138 I N -0.090 120.423 120.570 -0.094 0.000 2.179 138 I HA -0.280 3.890 4.170 0.000 0.000 0.242 138 I C 2.764 178.780 176.117 -0.169 0.000 1.088 138 I CA 1.286 62.530 61.300 -0.092 0.000 1.357 138 I CB -0.452 37.516 38.000 -0.053 0.000 1.051 138 I HN 0.199 nan 8.210 nan 0.000 0.409 139 A N 0.425 123.081 122.820 -0.274 0.000 2.015 139 A HA -0.129 4.191 4.320 0.000 0.000 0.219 139 A C 1.940 179.334 177.584 -0.317 0.000 1.163 139 A CA 1.394 53.128 52.037 -0.504 0.000 0.646 139 A CB -0.553 18.027 19.000 -0.700 0.000 0.806 139 A HN 0.357 nan 8.150 nan 0.000 0.448 140 I N -0.567 119.870 120.570 -0.222 0.000 3.684 140 I HA 0.159 4.329 4.170 0.000 0.000 0.304 140 I C 1.674 177.710 176.117 -0.134 0.000 1.278 140 I CA 0.648 61.840 61.300 -0.180 0.000 1.272 140 I CB -0.478 37.413 38.000 -0.182 0.000 1.029 140 I HN 0.430 nan 8.210 nan 0.000 0.458 141 G N 0.601 109.329 108.800 -0.121 0.000 2.179 141 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 141 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 141 G C 0.550 175.410 174.900 -0.068 0.000 1.010 141 G CA 0.031 45.084 45.100 -0.080 0.000 0.736 141 G HN 0.354 nan 8.290 nan 0.000 0.513 142 Q N 0.045 119.797 119.800 -0.080 0.000 2.490 142 Q HA 0.531 4.871 4.340 0.000 0.000 0.397 142 Q C 0.063 176.029 176.000 -0.057 0.000 0.937 142 Q CA 0.568 56.330 55.803 -0.069 0.000 1.108 142 Q CB 0.923 29.607 28.738 -0.091 0.000 1.336 142 Q HN 0.656 nan 8.270 nan 0.000 0.410 143 S N -0.390 115.283 115.700 -0.046 0.000 2.556 143 S HA 0.338 4.808 4.470 0.000 0.000 0.280 143 S C 0.123 174.709 174.600 -0.022 0.000 1.141 143 S CA -0.481 57.698 58.200 -0.034 0.000 0.883 143 S CB 1.028 64.204 63.200 -0.040 0.000 1.103 143 S HN 0.015 nan 8.310 nan 0.000 0.453 144 K N 1.623 122.015 120.400 -0.013 0.000 2.243 144 K HA 0.192 4.512 4.320 0.000 0.000 0.201 144 K C 0.381 176.980 176.600 -0.000 0.000 1.051 144 K CA 0.458 56.742 56.287 -0.005 0.000 0.970 144 K CB -0.196 32.303 32.500 -0.001 0.000 0.755 144 K HN 0.679 nan 8.250 nan 0.000 0.465 145 E N 0.921 121.120 120.200 -0.001 0.000 2.437 145 E HA -0.060 4.290 4.350 0.000 0.000 0.263 145 E C -0.306 176.301 176.600 0.011 0.000 1.030 145 E CA -0.112 56.291 56.400 0.006 0.000 0.934 145 E CB 0.494 30.197 29.700 0.004 0.000 0.943 145 E HN -0.061 nan 8.360 nan 0.000 0.444 146 I N 1.879 122.463 120.570 0.023 0.000 2.499 146 I HA 0.020 4.190 4.170 0.000 0.000 0.296 146 I C 0.045 176.191 176.117 0.049 0.000 0.992 146 I CA -0.190 61.132 61.300 0.037 0.000 1.297 146 I CB 1.317 39.341 38.000 0.040 0.000 1.410 146 I HN 0.453 nan 8.210 nan 0.000 0.507 147 E N 5.225 125.467 120.200 0.071 0.000 2.344 147 E HA 0.308 4.659 4.350 0.000 0.000 0.270 147 E C -0.879 175.759 176.600 0.064 0.000 1.021 147 E CA -0.184 56.251 56.400 0.058 0.000 0.887 147 E CB 0.507 30.243 29.700 0.060 0.000 0.997 147 E HN 0.759 nan 8.360 nan 0.000 0.429 148 T N 0.528 115.111 114.554 0.049 0.000 2.742 148 T HA 0.250 4.600 4.350 0.000 0.000 0.282 148 T C 1.144 175.900 174.700 0.092 0.000 1.025 148 T CA -0.233 61.916 62.100 0.081 0.000 1.020 148 T CB 1.117 70.030 68.868 0.076 0.000 1.317 148 T HN 0.366 nan 8.240 nan 0.000 0.538 149 T N 0.831 115.480 114.554 0.159 0.000 2.580 149 T HA -0.124 4.226 4.350 0.000 0.000 0.265 149 T C 1.877 176.700 174.700 0.204 0.000 1.063 149 T CA 1.880 64.137 62.100 0.261 0.000 1.170 149 T CB -0.612 68.393 68.868 0.229 0.000 0.863 149 T HN 0.505 nan 8.240 nan 0.000 0.418 150 I N 1.624 122.271 120.570 0.129 0.000 2.236 150 I HA -0.183 3.988 4.170 0.000 0.000 0.249 150 I C 2.053 178.209 176.117 0.065 0.000 1.102 150 I CA 1.731 63.089 61.300 0.096 0.000 1.365 150 I CB -0.382 37.655 38.000 0.062 0.000 1.051 150 I HN 0.442 nan 8.210 nan 0.000 0.420 151 T N -2.092 112.484 114.554 0.036 0.000 3.215 151 T HA 0.641 4.992 4.350 0.000 0.000 0.271 151 T C 0.516 175.183 174.700 -0.055 0.000 1.012 151 T CA -0.030 62.071 62.100 0.001 0.000 0.899 151 T CB -0.497 68.377 68.868 0.010 0.000 1.089 151 T HN 0.268 nan 8.240 nan 0.000 0.552 152 A N 2.045 124.785 122.820 -0.135 0.000 2.425 152 A HA 0.349 4.669 4.320 0.000 0.000 0.242 152 A C 1.606 178.911 177.584 -0.464 0.000 1.077 152 A CA -0.121 51.689 52.037 -0.377 0.000 0.781 152 A CB 0.276 18.871 19.000 -0.676 0.000 1.020 152 A HN 0.669 nan 8.150 nan 0.000 0.494 153 E N 1.275 121.114 120.200 -0.601 0.000 2.153 153 E HA 0.250 4.601 4.350 0.000 0.000 0.194 153 E C 0.907 177.202 176.600 -0.508 0.000 0.988 153 E CA 0.624 56.663 56.400 -0.602 0.000 0.811 153 E CB -0.291 28.761 29.700 -1.081 0.000 0.746 153 E HN 1.718 nan 8.360 nan 0.000 0.466 154 G N -0.572 107.735 108.800 -0.823 0.000 2.373 154 G HA2 0.313 4.273 3.960 0.000 0.000 0.634 154 G HA3 0.313 4.273 3.960 0.000 0.000 0.634 154 G C 0.143 174.822 174.900 -0.368 0.000 1.267 154 G CA -0.491 44.196 45.100 -0.688 0.000 1.008 154 G HN 1.055 nan 8.290 nan 0.000 0.497 155 G N -1.412 107.438 108.800 0.083 0.000 2.298 155 G HA2 0.498 4.458 3.960 0.000 0.000 0.309 155 G HA3 0.498 4.458 3.960 0.000 0.000 0.309 155 G C -0.816 174.314 174.900 0.384 0.000 1.279 155 G CA 0.240 45.464 45.100 0.208 0.000 1.042 155 G HN 1.285 nan 8.290 nan 0.000 0.480 156 E N -0.149 120.205 120.200 0.256 0.000 2.197 156 E HA 0.520 4.870 4.350 0.000 0.000 0.281 156 E C -0.145 176.515 176.600 0.101 0.000 0.995 156 E CA -0.607 55.890 56.400 0.162 0.000 0.808 156 E CB 2.079 31.838 29.700 0.098 0.000 1.093 156 E HN 0.421 nan 8.360 nan 0.000 0.394 157 I N 3.308 123.831 120.570 -0.077 0.000 2.379 157 I HA -0.035 4.135 4.170 0.000 0.000 0.290 157 I C 1.039 177.090 176.117 -0.111 0.000 1.063 157 I CA -0.100 61.027 61.300 -0.289 0.000 1.351 157 I CB 0.673 38.408 38.000 -0.441 0.000 1.410 157 I HN 0.469 nan 8.210 nan 0.000 0.505 158 V N 4.169 124.056 119.914 -0.045 0.000 3.477 158 V HA 0.420 4.540 4.120 0.000 0.000 0.297 158 V C -0.245 175.932 176.094 0.138 0.000 1.433 158 V CA -0.201 62.134 62.300 0.059 0.000 1.052 158 V CB -0.016 31.889 31.823 0.136 0.000 0.895 158 V HN 0.588 nan 8.190 nan 0.000 0.438 159 F N 0.807 120.677 119.950 -0.133 0.000 2.662 159 F HA 0.598 5.126 4.527 0.001 0.000 0.319 159 F C -1.352 174.355 175.800 -0.156 0.000 1.079 159 F CA -0.584 57.347 58.000 -0.116 0.000 1.062 159 F CB 1.264 40.210 39.000 -0.091 0.000 1.299 159 F HN 0.152 nan 8.300 nan 0.000 0.487 160 Q N 5.295 124.494 119.800 -1.003 0.000 2.331 160 Q HA 0.512 4.852 4.340 0.000 0.000 0.272 160 Q C -1.934 173.489 176.000 -0.962 0.000 1.062 160 Q CA -0.703 54.626 55.803 -0.791 0.000 0.806 160 Q CB 2.409 30.870 28.738 -0.462 0.000 1.312 160 Q HN 0.881 nan 8.270 nan 0.000 0.431 161 N N 0.844 119.169 118.700 -0.624 0.000 2.629 161 N HA 0.539 5.279 4.740 0.000 0.000 0.279 161 N C 0.198 175.506 175.510 -0.336 0.000 1.344 161 N CA 0.200 53.005 53.050 -0.408 0.000 0.789 161 N CB 1.577 40.001 38.487 -0.105 0.000 1.508 161 N HN 0.623 nan 8.380 nan 0.000 0.516 162 A N 0.390 122.962 122.820 -0.413 0.000 2.019 162 A HA -0.029 4.291 4.320 0.000 0.000 0.219 162 A C 1.610 178.901 177.584 -0.489 0.000 1.164 162 A CA 2.194 53.944 52.037 -0.477 0.000 0.644 162 A CB -0.680 17.905 19.000 -0.692 0.000 0.805 162 A HN 0.650 nan 8.150 nan 0.000 0.449 163 A N -2.126 120.331 122.820 -0.605 0.000 2.108 163 A HA 0.584 4.904 4.320 0.000 0.000 0.206 163 A C 0.450 177.596 177.584 -0.729 0.000 1.212 163 A CA 0.060 51.670 52.037 -0.711 0.000 0.843 163 A CB 0.214 18.630 19.000 -0.974 0.000 0.902 163 A HN 0.362 nan 8.150 nan 0.000 0.477 164 F N -1.588 118.327 119.950 -0.059 0.000 2.631 164 F HA 0.667 5.194 4.527 0.000 0.000 0.328 164 F C -0.068 175.671 175.800 -0.101 0.000 1.067 164 F CA -0.820 57.182 58.000 0.003 0.000 0.969 164 F CB 1.814 40.873 39.000 0.098 0.000 1.332 164 F HN -0.295 nan 8.300 nan 0.000 0.490 165 T N 1.898 116.561 114.554 0.182 0.000 3.011 165 T HA 0.374 4.724 4.350 0.000 0.000 0.303 165 T C -1.087 173.570 174.700 -0.071 0.000 0.997 165 T CA -0.459 61.578 62.100 -0.105 0.000 1.007 165 T CB 1.339 70.084 68.868 -0.205 0.000 1.017 165 T HN 0.598 nan 8.240 nan 0.000 0.443 166 M N 3.727 123.243 119.600 -0.140 0.000 2.180 166 M HA 0.583 5.064 4.480 0.000 0.000 0.350 166 M C -1.781 174.433 176.300 -0.143 0.000 1.125 166 M CA -0.492 54.791 55.300 -0.030 0.000 1.031 166 M CB 0.938 33.546 32.600 0.013 0.000 1.623 166 M HN 0.618 nan 8.290 nan 0.000 0.451 167 W N 3.935 125.249 121.300 0.024 0.000 2.689 167 W HA 0.512 5.172 4.660 0.000 0.000 0.340 167 W C -0.640 175.910 176.519 0.052 0.000 1.060 167 W CA -0.735 56.621 57.345 0.018 0.000 1.218 167 W CB 0.847 30.284 29.460 -0.040 0.000 1.410 167 W HN 0.430 nan 8.180 nan 0.000 0.528 168 K N 2.445 123.001 120.400 0.261 0.000 2.234 168 K HA 0.390 4.710 4.320 0.000 0.000 0.277 168 K C -0.926 175.593 176.600 -0.134 0.000 1.038 168 K CA -0.715 55.562 56.287 -0.015 0.000 0.888 168 K CB 0.603 33.105 32.500 0.004 0.000 1.091 168 K HN 0.373 nan 8.250 nan 0.000 0.467 169 L N 4.656 125.676 121.223 -0.338 0.000 2.369 169 L HA 0.075 4.415 4.340 0.000 0.000 0.279 169 L C 1.265 177.888 176.870 -0.411 0.000 1.108 169 L CA 0.581 55.121 54.840 -0.500 0.000 0.852 169 L CB 0.844 42.420 42.059 -0.804 0.000 1.169 169 L HN 0.779 nan 8.230 nan 0.000 0.452 170 T N -0.546 113.862 114.554 -0.243 0.000 3.380 170 T HA 0.011 4.361 4.350 0.000 0.000 0.250 170 T C 1.588 176.304 174.700 0.026 0.000 1.082 170 T CA 0.020 62.099 62.100 -0.035 0.000 0.968 170 T CB -0.770 68.155 68.868 0.094 0.000 1.027 170 T HN 0.492 nan 8.240 nan 0.000 0.575 171 Y N 0.945 121.161 120.300 -0.142 0.000 2.173 171 Y HA -0.228 4.323 4.550 0.000 0.000 0.282 171 Y C 2.322 178.096 175.900 -0.210 0.000 1.192 171 Y CA 0.701 58.533 58.100 -0.445 0.000 1.176 171 Y CB -0.534 37.678 38.460 -0.414 0.000 0.969 171 Y HN 0.293 nan 8.280 nan 0.000 0.519 172 L N -0.032 121.282 121.223 0.151 0.000 2.127 172 L HA -0.238 4.102 4.340 0.000 0.000 0.211 172 L C 1.702 178.645 176.870 0.122 0.000 1.089 172 L CA 1.435 56.348 54.840 0.122 0.000 0.757 172 L CB -0.431 41.717 42.059 0.149 0.000 0.899 172 L HN 0.329 nan 8.230 nan 0.000 0.434 173 E N -1.830 118.467 120.200 0.161 0.000 2.489 173 E HA 0.024 4.374 4.350 0.000 0.000 0.193 173 E C 0.191 176.941 176.600 0.251 0.000 1.057 173 E CA -0.197 56.309 56.400 0.176 0.000 0.866 173 E CB 0.039 29.832 29.700 0.155 0.000 0.916 173 E HN 0.545 nan 8.360 nan 0.000 0.500 174 H N 0.755 119.881 119.070 0.093 0.000 2.790 174 H HA -0.002 4.554 4.556 0.000 0.000 0.358 174 H C 1.142 176.506 175.328 0.061 0.000 1.103 174 H CA 0.102 56.199 56.048 0.081 0.000 1.426 174 H CB 1.131 30.942 29.762 0.082 0.000 1.424 174 H HN 0.122 nan 8.280 nan 0.000 0.599 175 Q N 1.910 121.778 119.800 0.113 0.000 2.226 175 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 175 Q C 1.729 177.791 176.000 0.103 0.000 0.945 175 Q CA 0.324 56.176 55.803 0.083 0.000 0.861 175 Q CB 0.298 29.065 28.738 0.048 0.000 0.953 175 Q HN 0.544 nan 8.270 nan 0.000 0.490 176 L N 0.202 121.498 121.223 0.121 0.000 1.993 176 L HA 0.107 4.447 4.340 0.000 0.000 0.206 176 L C 0.860 177.826 176.870 0.159 0.000 1.074 176 L CA 1.775 56.719 54.840 0.173 0.000 0.746 176 L CB 0.091 42.279 42.059 0.215 0.000 0.896 176 L HN 0.219 nan 8.230 nan 0.000 0.435 177 M N 0.272 119.962 119.600 0.150 0.000 2.073 177 M HA 0.328 4.808 4.480 0.000 0.000 0.218 177 M C -2.514 173.801 176.300 0.025 0.000 0.949 177 M CA -1.784 53.564 55.300 0.080 0.000 0.722 177 M CB 1.185 33.819 32.600 0.057 0.000 1.762 177 M HN -0.066 nan 8.290 nan 0.000 0.348 178 P HA 0.154 nan 4.420 nan 0.000 0.272 178 P C -0.532 176.700 177.300 -0.113 0.000 1.223 178 P CA -0.357 62.738 63.100 -0.008 0.000 0.784 178 P CB 0.617 32.350 31.700 0.054 0.000 0.923 179 I N 2.907 123.359 120.570 -0.196 0.000 2.496 179 I HA 0.012 4.182 4.170 0.000 0.000 0.285 179 I C 1.666 177.715 176.117 -0.113 0.000 1.080 179 I CA 0.236 61.373 61.300 -0.271 0.000 1.404 179 I CB 0.254 37.913 38.000 -0.568 0.000 1.403 179 I HN 0.395 nan 8.210 nan 0.000 0.539 180 L N 3.674 124.850 121.223 -0.078 0.000 2.375 180 L HA 0.044 4.384 4.340 0.000 0.000 0.215 180 L C 0.913 177.789 176.870 0.011 0.000 1.108 180 L CA 0.350 55.178 54.840 -0.020 0.000 0.830 180 L CB -0.195 41.854 42.059 -0.016 0.000 0.959 180 L HN 0.578 nan 8.230 nan 0.000 0.457 181 D N 1.025 121.436 120.400 0.017 0.000 2.359 181 D HA -0.035 4.605 4.640 0.000 0.000 0.250 181 D C 0.892 177.262 176.300 0.117 0.000 1.264 181 D CA -0.008 54.032 54.000 0.068 0.000 0.911 181 D CB 1.119 41.973 40.800 0.090 0.000 1.056 181 D HN 0.061 nan 8.370 nan 0.000 0.499 182 Q N 2.647 122.501 119.800 0.091 0.000 2.508 182 Q HA -0.091 4.249 4.340 0.000 0.000 0.214 182 Q C 0.765 176.832 176.000 0.112 0.000 0.979 182 Q CA 0.612 56.475 55.803 0.099 0.000 0.911 182 Q CB 0.002 28.780 28.738 0.067 0.000 0.969 182 Q HN 0.528 nan 8.270 nan 0.000 0.504 183 N N -0.168 118.602 118.700 0.116 0.000 2.398 183 N HA -0.028 4.713 4.740 0.000 0.000 0.188 183 N C -0.125 175.456 175.510 0.118 0.000 1.122 183 N CA -0.076 53.031 53.050 0.095 0.000 0.866 183 N CB -0.003 38.526 38.487 0.071 0.000 0.970 183 N HN 0.163 nan 8.380 nan 0.000 0.462 184 F N 1.923 121.891 119.950 0.031 0.000 2.578 184 F HA 0.220 4.747 4.527 0.001 0.000 0.376 184 F C 0.012 175.827 175.800 0.025 0.000 1.085 184 F CA 0.078 58.100 58.000 0.036 0.000 1.260 184 F CB 0.271 39.298 39.000 0.046 0.000 1.095 184 F HN -0.142 nan 8.300 nan 0.000 0.573 185 I N 5.907 125.930 120.570 -0.911 0.000 2.611 185 I HA 0.255 4.426 4.170 0.000 0.000 0.287 185 I C -1.152 174.498 176.117 -0.779 0.000 1.184 185 I CA -0.521 60.352 61.300 -0.713 0.000 1.054 185 I CB 2.027 39.967 38.000 -0.099 0.000 1.257 185 I HN 0.595 nan 8.210 nan 0.000 0.435 186 E N 5.242 124.866 120.200 -0.959 0.000 2.343 186 E HA 0.622 4.973 4.350 0.000 0.000 0.278 186 E C -1.981 174.258 176.600 -0.602 0.000 0.910 186 E CA -0.503 55.577 56.400 -0.534 0.000 0.757 186 E CB 2.428 31.940 29.700 -0.313 0.000 1.218 186 E HN 0.396 nan 8.360 nan 0.000 0.435 187 Y N 0.823 120.999 120.300 -0.206 0.000 2.634 187 Y HA 0.517 5.068 4.550 0.001 0.000 0.340 187 Y C -0.555 175.276 175.900 -0.115 0.000 1.058 187 Y CA -0.989 56.990 58.100 -0.202 0.000 1.081 187 Y CB 1.787 40.027 38.460 -0.368 0.000 1.295 187 Y HN 0.456 nan 8.280 nan 0.000 0.487 188 K N -0.748 119.745 120.400 0.155 0.000 2.502 188 K HA 0.845 5.165 4.320 0.000 0.000 0.257 188 K C -2.306 174.446 176.600 0.252 0.000 0.938 188 K CA -0.899 55.486 56.287 0.164 0.000 0.819 188 K CB 2.180 34.732 32.500 0.086 0.000 1.333 188 K HN 0.371 nan 8.250 nan 0.000 0.434 189 V N 2.403 122.482 119.914 0.275 0.000 2.378 189 V HA 0.419 4.540 4.120 0.000 0.000 0.288 189 V C -0.327 176.027 176.094 0.433 0.000 1.016 189 V CA -0.501 61.985 62.300 0.310 0.000 0.840 189 V CB 1.292 33.200 31.823 0.141 0.000 0.994 189 V HN 1.006 nan 8.190 nan 0.000 0.431 190 T N 3.015 117.832 114.554 0.438 0.000 2.929 190 T HA 0.768 5.118 4.350 0.000 0.000 0.284 190 T C -0.560 174.377 174.700 0.394 0.000 1.014 190 T CA -0.757 61.574 62.100 0.386 0.000 1.051 190 T CB 1.515 70.581 68.868 0.330 0.000 1.028 190 T HN 0.161 nan 8.240 nan 0.000 0.485 191 L N 3.274 124.687 121.223 0.317 0.000 2.305 191 L HA 0.348 4.688 4.340 0.000 0.000 0.281 191 L C 1.492 178.426 176.870 0.107 0.000 1.085 191 L CA -0.186 54.784 54.840 0.217 0.000 0.813 191 L CB 0.348 42.518 42.059 0.184 0.000 1.157 191 L HN 0.641 nan 8.230 nan 0.000 0.436 192 N N 1.668 120.376 118.700 0.013 0.000 2.331 192 N HA -0.026 4.715 4.740 0.000 0.000 0.180 192 N C -0.267 175.237 175.510 -0.010 0.000 1.019 192 N CA 0.731 53.778 53.050 -0.006 0.000 0.881 192 N CB 0.291 38.732 38.487 -0.076 0.000 0.972 192 N HN 0.650 nan 8.380 nan 0.000 0.435 193 E N -0.652 119.532 120.200 -0.027 0.000 2.390 193 E HA 0.078 4.429 4.350 0.000 0.000 0.277 193 E C -0.573 176.030 176.600 0.005 0.000 0.939 193 E CA -0.564 55.829 56.400 -0.012 0.000 0.769 193 E CB 1.621 31.302 29.700 -0.031 0.000 1.251 193 E HN 0.042 nan 8.360 nan 0.000 0.450 194 D N 1.569 121.982 120.400 0.022 0.000 2.349 194 D HA -0.068 4.572 4.640 0.000 0.000 0.215 194 D C 0.290 176.610 176.300 0.034 0.000 1.016 194 D CA 0.195 54.218 54.000 0.037 0.000 0.870 194 D CB 0.176 41.000 40.800 0.040 0.000 0.917 194 D HN 0.380 nan 8.370 nan 0.000 0.524 195 K N 0.922 121.334 120.400 0.020 0.000 2.188 195 K HA 0.248 4.568 4.320 0.000 0.000 0.246 195 K C -2.307 174.311 176.600 0.030 0.000 1.026 195 K CA -1.146 55.154 56.287 0.022 0.000 0.871 195 K CB -0.696 31.812 32.500 0.013 0.000 1.042 195 K HN -0.215 nan 8.250 nan 0.000 0.509 196 P HA 0.032 nan 4.420 nan 0.000 0.268 196 P C -0.867 176.463 177.300 0.051 0.000 1.208 196 P CA 0.223 63.354 63.100 0.051 0.000 0.777 196 P CB 0.357 32.086 31.700 0.048 0.000 0.875 197 I N 0.933 121.547 120.570 0.073 0.000 2.418 197 I HA 0.182 4.353 4.170 0.000 0.000 0.287 197 I C 0.696 176.878 176.117 0.108 0.000 1.008 197 I CA -0.726 60.626 61.300 0.086 0.000 1.104 197 I CB 1.684 39.722 38.000 0.063 0.000 1.264 197 I HN 0.351 nan 8.210 nan 0.000 0.438 198 S N 3.046 118.795 115.700 0.082 0.000 2.580 198 S HA 0.054 4.525 4.470 0.000 0.000 0.266 198 S C 0.635 175.255 174.600 0.035 0.000 1.354 198 S CA -0.331 57.864 58.200 -0.009 0.000 1.008 198 S CB 0.906 63.992 63.200 -0.189 0.000 0.898 198 S HN 0.575 nan 8.310 nan 0.000 0.555 199 D N 0.886 121.317 120.400 0.052 0.000 2.219 199 D HA -0.045 4.595 4.640 0.000 0.000 0.205 199 D C 1.944 178.302 176.300 0.097 0.000 0.970 199 D CA 0.693 54.783 54.000 0.149 0.000 0.851 199 D CB -0.539 40.357 40.800 0.161 0.000 0.943 199 D HN 0.368 nan 8.370 nan 0.000 0.488 200 V N 1.386 121.271 119.914 -0.049 0.000 2.255 200 V HA -0.253 3.867 4.120 0.000 0.000 0.247 200 V C 2.239 178.317 176.094 -0.028 0.000 1.051 200 V CA 1.635 63.872 62.300 -0.104 0.000 1.018 200 V CB -0.592 31.064 31.823 -0.277 0.000 0.641 200 V HN 0.301 nan 8.190 nan 0.000 0.445 201 H N -0.449 118.668 119.070 0.078 0.000 2.389 201 H HA -0.036 4.521 4.556 0.001 0.000 0.299 201 H C 2.408 177.891 175.328 0.258 0.000 1.081 201 H CA 1.550 57.674 56.048 0.127 0.000 1.345 201 H CB -0.635 29.146 29.762 0.032 0.000 1.393 201 H HN 0.299 nan 8.280 nan 0.000 0.520 202 V N 1.258 121.370 119.914 0.330 0.000 2.295 202 V HA -0.240 3.880 4.120 0.000 0.000 0.246 202 V C 2.622 178.608 176.094 -0.180 0.000 1.049 202 V CA 1.861 64.296 62.300 0.225 0.000 1.024 202 V CB -0.419 31.547 31.823 0.238 0.000 0.648 202 V HN 0.304 nan 8.190 nan 0.000 0.447 203 K N -0.121 120.092 120.400 -0.312 0.000 2.063 203 K HA -0.247 4.073 4.320 0.000 0.000 0.208 203 K C 2.145 178.555 176.600 -0.317 0.000 1.048 203 K CA 2.007 57.924 56.287 -0.616 0.000 0.928 203 K CB -0.126 32.204 32.500 -0.284 0.000 0.713 203 K HN 0.609 nan 8.250 nan 0.000 0.442 204 E N 0.712 120.865 120.200 -0.078 0.000 2.038 204 E HA -0.217 4.133 4.350 0.000 0.000 0.195 204 E C 2.029 178.575 176.600 -0.090 0.000 1.000 204 E CA 1.016 57.421 56.400 0.008 0.000 0.803 204 E CB -0.180 29.642 29.700 0.203 0.000 0.750 204 E HN 0.264 nan 8.360 nan 0.000 0.448 205 L N 1.263 122.456 121.223 -0.049 0.000 2.083 205 L HA -0.141 4.199 4.340 0.000 0.000 0.209 205 L C 2.252 178.864 176.870 -0.430 0.000 1.083 205 L CA 1.359 56.020 54.840 -0.298 0.000 0.752 205 L CB -0.280 41.507 42.059 -0.454 0.000 0.899 205 L HN 0.065 nan 8.230 nan 0.000 0.433 206 V N 0.189 119.868 119.914 -0.392 0.000 2.548 206 V HA -0.165 3.955 4.120 0.000 0.000 0.249 206 V C 2.856 178.799 176.094 -0.252 0.000 1.055 206 V CA 1.261 63.352 62.300 -0.348 0.000 1.065 206 V CB -0.680 30.878 31.823 -0.442 0.000 0.681 206 V HN 0.548 nan 8.190 nan 0.000 0.462 207 A N 0.114 122.782 122.820 -0.252 0.000 1.897 207 A HA -0.197 4.123 4.320 0.000 0.000 0.215 207 A C 2.190 179.689 177.584 -0.142 0.000 1.181 207 A CA 1.777 53.719 52.037 -0.159 0.000 0.620 207 A CB -0.434 18.476 19.000 -0.150 0.000 0.821 207 A HN 0.516 nan 8.150 nan 0.000 0.443 208 E N 0.368 120.398 120.200 -0.283 0.000 2.085 208 E HA -0.150 4.200 4.350 0.000 0.000 0.194 208 E C 1.808 178.314 176.600 -0.157 0.000 0.994 208 E CA 1.432 57.633 56.400 -0.331 0.000 0.801 208 E CB -0.430 28.737 29.700 -0.889 0.000 0.743 208 E HN 0.589 nan 8.360 nan 0.000 0.453 209 L N -0.238 120.872 121.223 -0.189 0.000 2.056 209 L HA -0.094 4.247 4.340 0.000 0.000 0.207 209 L C 2.730 179.599 176.870 -0.003 0.000 1.078 209 L CA 1.330 56.136 54.840 -0.058 0.000 0.749 209 L CB -0.333 41.604 42.059 -0.203 0.000 0.901 209 L HN 0.068 nan 8.230 nan 0.000 0.433 210 R N -1.444 119.045 120.500 -0.019 0.000 2.115 210 R HA -0.187 4.153 4.340 0.000 0.000 0.230 210 R C 2.032 178.364 176.300 0.054 0.000 1.111 210 R CA 1.658 57.776 56.100 0.031 0.000 0.976 210 R CB -0.214 30.116 30.300 0.050 0.000 0.870 210 R HN 0.370 nan 8.270 nan 0.000 0.445 211 W N 0.472 121.689 121.300 -0.139 0.000 2.601 211 W HA -0.008 4.652 4.660 -0.001 0.000 0.292 211 W C 2.167 178.539 176.519 -0.244 0.000 1.153 211 W CA 0.736 57.986 57.345 -0.158 0.000 1.448 211 W CB -0.010 29.359 29.460 -0.152 0.000 1.113 211 W HN -0.094 nan 8.180 nan 0.000 0.548 212 Q N -1.193 118.467 119.800 -0.232 0.000 2.389 212 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 212 Q C 0.074 175.384 176.000 -1.150 0.000 0.944 212 Q CA 1.270 56.651 55.803 -0.703 0.000 0.908 212 Q CB -0.202 28.053 28.738 -0.805 0.000 1.002 212 Q HN 0.450 nan 8.270 nan 0.000 0.493 213 Y N -0.211 119.932 120.300 -0.261 0.000 2.696 213 Y HA 0.214 4.764 4.550 -0.000 0.000 0.255 213 Y C 1.139 177.027 175.900 -0.020 0.000 1.103 213 Y CA -0.355 57.596 58.100 -0.250 0.000 1.126 213 Y CB -0.213 37.949 38.460 -0.498 0.000 1.197 213 Y HN 0.154 nan 8.280 nan 0.000 0.574 214 N N 1.627 120.326 118.700 -0.001 0.000 2.182 214 N HA -0.258 4.482 4.740 0.000 0.000 0.192 214 N C 0.625 176.225 175.510 0.150 0.000 1.007 214 N CA 1.639 54.711 53.050 0.037 0.000 0.873 214 N CB -0.031 38.413 38.487 -0.072 0.000 0.998 214 N HN 0.393 nan 8.380 nan 0.000 0.436 215 K N -0.615 119.913 120.400 0.214 0.000 2.551 215 K HA 0.147 4.467 4.320 0.000 0.000 0.204 215 K C -0.718 175.912 176.600 0.049 0.000 1.033 215 K CA -0.090 56.302 56.287 0.175 0.000 1.187 215 K CB 0.000 32.529 32.500 0.048 0.000 0.900 215 K HN 0.085 nan 8.250 nan 0.000 0.499 216 F N 0.529 120.432 119.950 -0.077 0.000 2.520 216 F HA 0.408 4.935 4.527 -0.000 0.000 0.322 216 F C 0.221 175.529 175.800 -0.820 0.000 1.103 216 F CA -1.484 56.279 58.000 -0.394 0.000 0.926 216 F CB 1.310 40.185 39.000 -0.209 0.000 1.154 216 F HN -0.143 nan 8.300 nan 0.000 0.453 217 A N 2.028 124.137 122.820 -1.185 0.000 2.340 217 A HA 0.646 4.966 4.320 0.000 0.000 0.268 217 A C -0.805 176.498 177.584 -0.468 0.000 1.100 217 A CA -0.478 50.846 52.037 -1.188 0.000 0.803 217 A CB 0.494 18.749 19.000 -1.240 0.000 1.043 217 A HN 0.547 nan 8.150 nan 0.000 0.488 218 V N 4.717 124.503 119.914 -0.214 0.000 2.277 218 V HA 0.374 4.494 4.120 0.000 0.000 0.269 218 V C 0.307 176.400 176.094 -0.003 0.000 1.036 218 V CA 0.075 62.329 62.300 -0.077 0.000 0.821 218 V CB -0.481 31.338 31.823 -0.007 0.000 1.052 218 V HN 0.800 nan 8.190 nan 0.000 0.462 219 I N 1.745 122.181 120.570 -0.223 0.000 3.730 219 I HA 0.971 5.141 4.170 0.000 0.000 0.273 219 I C -0.233 175.754 176.117 -0.217 0.000 1.166 219 I CA -0.684 60.304 61.300 -0.520 0.000 1.156 219 I CB 2.489 39.516 38.000 -1.621 0.000 1.385 219 I HN 0.456 nan 8.210 nan 0.000 0.486 220 T N -1.762 112.704 114.554 -0.147 0.000 2.893 220 T HA 0.364 4.714 4.350 0.000 0.000 0.337 220 T C -0.853 174.102 174.700 0.426 0.000 1.587 220 T CA -0.457 61.673 62.100 0.049 0.000 1.066 220 T CB 0.991 69.850 68.868 -0.015 0.000 1.414 220 T HN 0.784 nan 8.240 nan 0.000 0.488 221 H N 1.809 120.868 119.070 -0.019 0.000 2.505 221 H HA 0.324 4.880 4.556 0.000 0.000 0.289 221 H C 1.659 176.795 175.328 -0.320 0.000 1.052 221 H CA 0.136 56.236 56.048 0.087 0.000 1.156 221 H CB 0.439 30.262 29.762 0.102 0.000 1.507 221 H HN 1.006 nan 8.280 nan 0.000 0.548 222 G N 1.015 109.358 108.800 -0.762 0.000 2.308 222 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 222 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 222 G C 0.479 174.984 174.900 -0.658 0.000 1.032 222 G CA -0.173 44.000 45.100 -1.545 0.000 0.623 222 G HN 0.166 nan 8.290 nan 0.000 0.506 223 K N 0.558 120.724 120.400 -0.388 0.000 2.332 223 K HA 0.550 4.871 4.320 0.000 0.000 0.246 223 K C 1.446 177.901 176.600 -0.241 0.000 1.066 223 K CA 0.536 56.689 56.287 -0.222 0.000 0.898 223 K CB -0.068 32.376 32.500 -0.093 0.000 1.192 223 K HN 0.462 nan 8.250 nan 0.000 0.509 224 G N 1.065 109.813 108.800 -0.087 0.000 3.639 224 G HA2 0.087 4.047 3.960 0.000 0.000 0.279 224 G HA3 0.087 4.047 3.960 0.000 0.000 0.279 224 G C -0.637 174.254 174.900 -0.016 0.000 1.312 224 G CA 0.000 45.063 45.100 -0.062 0.000 1.355 224 G HN 0.616 nan 8.290 nan 0.000 0.595 225 H N -2.146 116.828 119.070 -0.161 0.000 3.012 225 H HA 0.362 4.918 4.556 0.000 0.000 0.367 225 H C -1.582 173.607 175.328 -0.231 0.000 1.211 225 H CA -1.072 54.896 56.048 -0.134 0.000 1.139 225 H CB 0.792 30.562 29.762 0.014 0.000 1.838 225 H HN -0.015 nan 8.280 nan 0.000 0.550 226 Y N 1.042 121.430 120.300 0.147 0.000 2.304 226 Y HA 0.415 4.965 4.550 0.000 0.000 0.327 226 Y C 0.823 176.748 175.900 0.043 0.000 1.209 226 Y CA -0.503 57.615 58.100 0.030 0.000 1.299 226 Y CB 0.981 39.433 38.460 -0.013 0.000 1.249 226 Y HN 0.329 nan 8.280 nan 0.000 0.519 227 R N 3.140 123.675 120.500 0.058 0.000 2.439 227 R HA 0.425 4.765 4.340 0.000 0.000 0.310 227 R C -1.498 174.738 176.300 -0.106 0.000 0.955 227 R CA -0.780 55.299 56.100 -0.034 0.000 0.853 227 R CB 1.418 31.605 30.300 -0.189 0.000 1.171 227 R HN 0.490 nan 8.270 nan 0.000 0.449 228 I N 4.543 125.080 120.570 -0.055 0.000 2.276 228 I HA 0.125 4.295 4.170 0.000 0.000 0.290 228 I C 0.362 176.547 176.117 0.114 0.000 1.109 228 I CA -0.427 60.840 61.300 -0.055 0.000 1.229 228 I CB 0.548 38.429 38.000 -0.199 0.000 1.452 228 I HN 0.295 nan 8.210 nan 0.000 0.497 229 V N 7.101 126.971 119.914 -0.074 0.000 2.630 229 V HA 0.526 4.646 4.120 0.000 0.000 0.305 229 V C 0.180 176.067 176.094 -0.346 0.000 1.046 229 V CA -0.826 61.386 62.300 -0.146 0.000 0.934 229 V CB 1.933 33.473 31.823 -0.471 0.000 1.003 229 V HN 0.796 nan 8.190 nan 0.000 0.451 230 K N 4.290 124.369 120.400 -0.536 0.000 2.326 230 K HA 0.197 4.517 4.320 0.000 0.000 0.275 230 K C 0.242 176.551 176.600 -0.485 0.000 1.018 230 K CA -0.040 55.739 56.287 -0.847 0.000 0.962 230 K CB 0.431 32.406 32.500 -0.875 0.000 0.953 230 K HN 0.698 nan 8.250 nan 0.000 0.475 231 Y N 1.190 121.252 120.300 -0.398 0.000 2.283 231 Y HA -0.294 4.257 4.550 0.001 0.000 0.285 231 Y C 2.544 178.351 175.900 -0.155 0.000 1.176 231 Y CA 1.888 59.805 58.100 -0.306 0.000 1.229 231 Y CB -0.201 38.058 38.460 -0.335 0.000 0.975 231 Y HN 0.820 nan 8.280 nan 0.000 0.537 232 S N -2.213 113.487 115.700 0.001 0.000 2.595 232 S HA -0.059 4.411 4.470 0.000 0.000 0.235 232 S C 1.552 176.188 174.600 0.060 0.000 0.974 232 S CA 0.999 59.219 58.200 0.033 0.000 0.942 232 S CB -0.172 63.028 63.200 0.001 0.000 0.766 232 S HN 0.271 nan 8.310 nan 0.000 0.536 233 S N 0.484 116.213 115.700 0.048 0.000 2.554 233 S HA 0.132 4.603 4.470 0.000 0.000 0.227 233 S C 1.898 176.654 174.600 0.259 0.000 1.050 233 S CA 0.391 58.685 58.200 0.157 0.000 0.927 233 S CB 0.264 63.586 63.200 0.203 0.000 0.859 233 S HN 0.578 nan 8.310 nan 0.000 0.494 234 V N 1.901 121.887 119.914 0.121 0.000 2.313 234 V HA -0.257 3.863 4.120 0.000 0.000 0.253 234 V C 2.363 178.621 176.094 0.274 0.000 1.070 234 V CA 1.961 64.361 62.300 0.165 0.000 1.057 234 V CB -1.773 30.163 31.823 0.187 0.000 0.653 234 V HN 0.407 nan 8.190 nan 0.000 0.450 235 A N 1.264 124.198 122.820 0.190 0.000 1.927 235 A HA -0.284 4.037 4.320 0.000 0.000 0.220 235 A C 2.120 179.802 177.584 0.163 0.000 1.185 235 A CA 2.501 54.625 52.037 0.146 0.000 0.639 235 A CB -0.945 18.183 19.000 0.213 0.000 0.820 235 A HN 0.708 nan 8.150 nan 0.000 0.451 236 N N -1.029 117.788 118.700 0.195 0.000 2.270 236 N HA -0.094 4.646 4.740 0.000 0.000 0.181 236 N C 1.521 177.134 175.510 0.172 0.000 1.016 236 N CA 1.136 54.275 53.050 0.148 0.000 0.870 236 N CB -0.593 37.952 38.487 0.096 0.000 0.979 236 N HN 0.660 nan 8.380 nan 0.000 0.431 237 H N 0.834 120.032 119.070 0.213 0.000 2.421 237 H HA 0.028 4.584 4.556 0.001 0.000 0.298 237 H C 1.867 177.437 175.328 0.404 0.000 1.087 237 H CA 1.112 57.339 56.048 0.298 0.000 1.330 237 H CB 0.261 30.205 29.762 0.303 0.000 1.388 237 H HN 0.221 nan 8.280 nan 0.000 0.526 238 A N 1.460 124.547 122.820 0.446 0.000 1.835 238 A HA -0.178 4.142 4.320 0.000 0.000 0.215 238 A C 2.082 179.823 177.584 0.261 0.000 1.199 238 A CA 1.748 53.864 52.037 0.131 0.000 0.615 238 A CB -0.424 18.294 19.000 -0.471 0.000 0.838 238 A HN 0.263 nan 8.150 nan 0.000 0.444 239 D N -0.437 120.065 120.400 0.171 0.000 2.126 239 D HA -0.192 4.448 4.640 0.000 0.000 0.190 239 D C 2.142 178.580 176.300 0.230 0.000 1.001 239 D CA 1.572 55.684 54.000 0.186 0.000 0.841 239 D CB -0.425 40.452 40.800 0.127 0.000 0.949 239 D HN 0.424 nan 8.370 nan 0.000 0.446 240 R N 0.213 120.822 120.500 0.181 0.000 2.097 240 R HA -0.145 4.195 4.340 0.000 0.000 0.236 240 R C 2.567 178.963 176.300 0.159 0.000 1.135 240 R CA 1.865 58.047 56.100 0.137 0.000 0.934 240 R CB -0.731 29.608 30.300 0.065 0.000 0.846 240 R HN 0.273 nan 8.270 nan 0.000 0.431 241 V N -1.668 118.356 119.914 0.184 0.000 2.332 241 V HA -0.287 3.833 4.120 0.000 0.000 0.248 241 V C 1.994 178.232 176.094 0.240 0.000 1.055 241 V CA 1.801 64.223 62.300 0.204 0.000 1.038 241 V CB -1.121 30.905 31.823 0.337 0.000 0.651 241 V HN 0.288 nan 8.190 nan 0.000 0.450 242 Y N 1.969 122.390 120.300 0.202 0.000 2.145 242 Y HA -0.026 4.524 4.550 0.000 0.000 0.286 242 Y C 2.713 178.714 175.900 0.168 0.000 1.145 242 Y CA 2.087 60.283 58.100 0.159 0.000 1.148 242 Y CB -0.713 37.866 38.460 0.198 0.000 0.981 242 Y HN 0.284 nan 8.280 nan 0.000 0.507 243 A N -1.041 121.957 122.820 0.295 0.000 1.978 243 A HA -0.221 4.100 4.320 0.000 0.000 0.220 243 A C 2.202 179.841 177.584 0.091 0.000 1.170 243 A CA 2.305 54.453 52.037 0.184 0.000 0.636 243 A CB -1.248 17.851 19.000 0.165 0.000 0.810 243 A HN 0.511 nan 8.150 nan 0.000 0.448 244 T N -1.350 113.268 114.554 0.107 0.000 2.812 244 T HA -0.052 4.299 4.350 0.000 0.000 0.264 244 T C 1.569 176.318 174.700 0.081 0.000 1.042 244 T CA 1.355 63.511 62.100 0.093 0.000 1.140 244 T CB -0.318 68.626 68.868 0.127 0.000 0.870 244 T HN 0.461 nan 8.240 nan 0.000 0.445 245 F N 2.381 122.261 119.950 -0.118 0.000 2.146 245 F HA 0.031 4.559 4.527 0.001 0.000 0.298 245 F C 2.212 177.866 175.800 -0.242 0.000 1.096 245 F CA 1.085 58.965 58.000 -0.201 0.000 1.275 245 F CB -0.254 38.524 39.000 -0.370 0.000 1.008 245 F HN -0.067 nan 8.300 nan 0.000 0.480 246 K N 0.268 120.546 120.400 -0.204 0.000 2.074 246 K HA -0.162 4.158 4.320 0.000 0.000 0.209 246 K C 1.822 178.331 176.600 -0.152 0.000 1.048 246 K CA 1.951 58.121 56.287 -0.195 0.000 0.926 246 K CB -0.801 31.674 32.500 -0.040 0.000 0.713 246 K HN 0.123 nan 8.250 nan 0.000 0.444 247 S N 1.186 116.828 115.700 -0.098 0.000 2.723 247 S HA -0.042 4.428 4.470 0.000 0.000 0.231 247 S C 1.143 175.667 174.600 -0.125 0.000 0.967 247 S CA 0.467 58.621 58.200 -0.076 0.000 0.958 247 S CB -0.657 62.527 63.200 -0.027 0.000 0.778 247 S HN 0.460 nan 8.310 nan 0.000 0.537 248 N N 1.744 120.303 118.700 -0.235 0.000 2.459 248 N HA -0.089 4.651 4.740 0.000 0.000 0.181 248 N C 0.588 175.978 175.510 -0.199 0.000 1.046 248 N CA 0.629 53.507 53.050 -0.286 0.000 0.904 248 N CB -0.027 38.119 38.487 -0.570 0.000 0.964 248 N HN 0.216 nan 8.380 nan 0.000 0.444 249 V N 1.477 121.294 119.914 -0.162 0.000 2.506 249 V HA 0.021 4.141 4.120 0.000 0.000 0.313 249 V C 0.307 176.356 176.094 -0.074 0.000 1.716 249 V CA 0.485 62.720 62.300 -0.107 0.000 1.690 249 V CB -1.492 30.284 31.823 -0.080 0.000 1.389 249 V HN 0.210 nan 8.190 nan 0.000 0.483 250 K N 0.880 121.234 120.400 -0.077 0.000 2.865 250 K HA 0.226 4.547 4.320 0.000 0.000 0.259 250 K C -0.086 176.485 176.600 -0.049 0.000 1.236 250 K CA -0.128 56.128 56.287 -0.051 0.000 1.024 250 K CB 0.345 32.821 32.500 -0.039 0.000 1.344 250 K HN 0.261 nan 8.250 nan 0.000 0.558 251 T N 1.221 115.748 114.554 -0.045 0.000 2.828 251 T HA 0.233 4.583 4.350 0.000 0.000 0.282 251 T C 1.310 175.993 174.700 -0.029 0.000 1.031 251 T CA 2.079 64.156 62.100 -0.038 0.000 1.136 251 T CB 0.302 69.153 68.868 -0.029 0.000 1.057 251 T HN 0.890 nan 8.240 nan 0.000 0.499 252 G N 1.641 110.425 108.800 -0.027 0.000 2.254 252 G HA2 -0.255 3.705 3.960 0.000 0.000 0.225 252 G HA3 -0.255 3.705 3.960 0.000 0.000 0.225 252 G C 0.723 175.610 174.900 -0.020 0.000 1.003 252 G CA 0.001 45.090 45.100 -0.018 0.000 0.622 252 G HN 0.908 nan 8.290 nan 0.000 0.507 253 V N 2.883 122.777 119.914 -0.033 0.000 3.351 253 V HA 0.260 4.380 4.120 0.000 0.000 0.364 253 V C 0.909 176.981 176.094 -0.037 0.000 1.219 253 V CA 0.024 62.302 62.300 -0.036 0.000 1.382 253 V CB -1.610 30.178 31.823 -0.058 0.000 1.203 253 V HN 0.435 nan 8.190 nan 0.000 0.448 254 N N 3.816 122.504 118.700 -0.021 0.000 2.355 254 N HA -0.065 4.675 4.740 0.000 0.000 0.282 254 N C 0.075 175.594 175.510 0.016 0.000 1.374 254 N CA 0.542 53.587 53.050 -0.008 0.000 0.929 254 N CB -0.118 38.369 38.487 0.001 0.000 1.278 254 N HN 0.808 nan 8.380 nan 0.000 0.491 255 N N 1.647 120.366 118.700 0.030 0.000 2.936 255 N HA 0.127 4.868 4.740 0.000 0.000 0.243 255 N C -1.377 174.245 175.510 0.185 0.000 1.149 255 N CA -0.758 52.357 53.050 0.108 0.000 0.914 255 N CB 0.838 39.411 38.487 0.143 0.000 1.179 255 N HN 0.258 nan 8.380 nan 0.000 0.502 256 D N 1.875 122.350 120.400 0.126 0.000 2.383 256 D HA 0.020 4.660 4.640 0.000 0.000 0.252 256 D C -0.930 175.470 176.300 0.166 0.000 1.166 256 D CA 0.462 54.541 54.000 0.131 0.000 0.879 256 D CB 1.160 42.003 40.800 0.071 0.000 1.164 256 D HN 0.469 nan 8.370 nan 0.000 0.462 257 F N 2.408 122.377 119.950 0.032 0.000 2.444 257 F HA 0.189 4.716 4.527 0.000 0.000 0.342 257 F C 0.242 176.024 175.800 -0.030 0.000 1.121 257 F CA -0.924 57.068 58.000 -0.012 0.000 0.997 257 F CB 0.963 39.901 39.000 -0.102 0.000 1.130 257 F HN 0.168 nan 8.300 nan 0.000 0.454 258 N N 6.623 125.249 118.700 -0.123 0.000 2.485 258 N HA 0.264 5.005 4.740 0.000 0.000 0.243 258 N C -1.490 174.044 175.510 0.041 0.000 0.987 258 N CA -0.717 52.330 53.050 -0.006 0.000 0.940 258 N CB 0.767 39.212 38.487 -0.070 0.000 1.122 258 N HN 0.573 nan 8.380 nan 0.000 0.509 259 L N 6.499 127.864 121.223 0.236 0.000 2.328 259 L HA 0.361 4.702 4.340 0.000 0.000 0.280 259 L C -0.465 176.572 176.870 0.279 0.000 1.111 259 L CA -0.345 54.656 54.840 0.268 0.000 0.909 259 L CB -0.027 42.053 42.059 0.035 0.000 1.277 259 L HN 0.515 nan 8.230 nan 0.000 0.433 260 L N 2.282 123.630 121.223 0.208 0.000 2.453 260 L HA -0.039 4.301 4.340 0.000 0.000 0.283 260 L C 0.926 178.051 176.870 0.426 0.000 1.284 260 L CA -0.078 54.895 54.840 0.222 0.000 0.822 260 L CB -0.107 41.882 42.059 -0.117 0.000 1.081 260 L HN 0.572 nan 8.230 nan 0.000 0.562 261 D N 0.945 121.599 120.400 0.424 0.000 3.264 261 D HA -0.184 4.456 4.640 0.000 0.000 0.213 261 D C 0.801 177.273 176.300 0.287 0.000 1.112 261 D CA 0.674 54.884 54.000 0.349 0.000 0.777 261 D CB 0.597 41.612 40.800 0.360 0.000 1.156 261 D HN 0.562 nan 8.370 nan 0.000 0.556 262 Q N 3.479 123.324 119.800 0.075 0.000 2.437 262 Q HA -0.133 4.207 4.340 0.000 0.000 0.210 262 Q C 1.422 177.358 176.000 -0.106 0.000 0.972 262 Q CA 0.785 56.392 55.803 -0.327 0.000 0.903 262 Q CB 0.284 28.528 28.738 -0.824 0.000 0.967 262 Q HN 0.474 nan 8.270 nan 0.000 0.486 263 R N -0.856 119.682 120.500 0.063 0.000 2.246 263 R HA 0.115 4.455 4.340 0.000 0.000 0.199 263 R C 1.699 178.136 176.300 0.228 0.000 0.984 263 R CA 0.413 56.611 56.100 0.163 0.000 1.015 263 R CB 0.329 30.787 30.300 0.264 0.000 0.930 263 R HN 0.299 nan 8.270 nan 0.000 0.475 264 I N 0.624 121.296 120.570 0.170 0.000 2.685 264 I HA 0.007 4.177 4.170 0.000 0.000 0.251 264 I C 0.997 177.192 176.117 0.131 0.000 1.102 264 I CA 0.011 61.335 61.300 0.041 0.000 1.442 264 I CB 0.119 38.016 38.000 -0.172 0.000 1.194 264 I HN -0.066 nan 8.210 nan 0.000 0.448 265 I N 1.259 122.017 120.570 0.313 0.000 2.932 265 I HA -0.214 3.956 4.170 0.000 0.000 0.295 265 I C 0.084 176.457 176.117 0.426 0.000 1.227 265 I CA 0.393 61.954 61.300 0.434 0.000 1.429 265 I CB -0.119 38.248 38.000 0.612 0.000 1.339 265 I HN 0.273 nan 8.210 nan 0.000 0.589 266 W N 5.946 127.399 121.300 0.256 0.000 2.210 266 W HA 0.038 4.698 4.660 -0.000 0.000 0.330 266 W C 1.512 178.220 176.519 0.315 0.000 1.334 266 W CA -0.226 57.269 57.345 0.248 0.000 1.227 266 W CB 0.261 29.862 29.460 0.234 0.000 1.178 266 W HN 0.655 nan 8.180 nan 0.000 0.560 267 Q N 3.580 123.395 119.800 0.025 0.000 2.012 267 Q HA -0.391 3.950 4.340 0.000 0.000 0.211 267 Q C 1.638 177.436 176.000 -0.337 0.000 1.009 267 Q CA 2.915 58.629 55.803 -0.150 0.000 0.866 267 Q CB -0.219 28.446 28.738 -0.123 0.000 0.945 267 Q HN 0.709 nan 8.270 nan 0.000 0.414 268 N N -0.085 118.030 118.700 -0.974 0.000 2.104 268 N HA -0.192 4.548 4.740 0.000 0.000 0.190 268 N C 1.082 176.376 175.510 -0.359 0.000 1.024 268 N CA 1.469 54.029 53.050 -0.816 0.000 0.853 268 N CB -0.583 37.042 38.487 -1.437 0.000 1.008 268 N HN 0.475 nan 8.380 nan 0.000 0.424 269 W N 0.224 121.312 121.300 -0.353 0.000 2.374 269 W HA -0.185 4.474 4.660 -0.001 0.000 0.288 269 W C 1.553 178.156 176.519 0.140 0.000 1.218 269 W CA 0.762 58.174 57.345 0.111 0.000 1.245 269 W CB -0.454 29.208 29.460 0.338 0.000 1.126 269 W HN 0.145 nan 8.180 nan 0.000 0.545 270 Y N 1.140 121.510 120.300 0.116 0.000 2.181 270 Y HA -0.186 4.365 4.550 0.001 0.000 0.288 270 Y C 2.585 178.419 175.900 -0.111 0.000 1.146 270 Y CA 2.878 61.002 58.100 0.040 0.000 1.164 270 Y CB -0.902 37.598 38.460 0.067 0.000 0.982 270 Y HN -0.069 nan 8.280 nan 0.000 0.515 271 A N 0.293 123.115 122.820 0.004 0.000 1.834 271 A HA -0.280 4.041 4.320 0.000 0.000 0.216 271 A C 2.146 179.607 177.584 -0.204 0.000 1.203 271 A CA 1.796 53.782 52.037 -0.085 0.000 0.621 271 A CB -1.741 17.213 19.000 -0.077 0.000 0.841 271 A HN 0.600 nan 8.150 nan 0.000 0.446 272 F N 1.465 121.202 119.950 -0.354 0.000 2.085 272 F HA -0.253 4.273 4.527 -0.000 0.000 0.299 272 F C 2.353 177.816 175.800 -0.562 0.000 1.096 272 F CA 2.623 60.362 58.000 -0.436 0.000 1.227 272 F CB -0.996 37.691 39.000 -0.521 0.000 0.983 272 F HN 0.228 nan 8.300 nan 0.000 0.482 273 T N -0.400 113.571 114.554 -0.971 0.000 2.788 273 T HA -0.159 4.191 4.350 0.000 0.000 0.268 273 T C 2.171 176.291 174.700 -0.967 0.000 1.044 273 T CA 1.686 63.086 62.100 -1.166 0.000 1.139 273 T CB -0.419 67.930 68.868 -0.866 0.000 0.867 273 T HN 0.321 nan 8.240 nan 0.000 0.454 274 S N 1.178 116.462 115.700 -0.694 0.000 2.387 274 S HA -0.030 4.440 4.470 0.000 0.000 0.226 274 S C 2.477 176.822 174.600 -0.425 0.000 1.026 274 S CA 0.726 58.611 58.200 -0.526 0.000 0.972 274 S CB -0.259 62.708 63.200 -0.388 0.000 0.814 274 S HN 0.406 nan 8.310 nan 0.000 0.477 275 S N 1.728 117.195 115.700 -0.389 0.000 2.383 275 S HA -0.080 4.390 4.470 0.000 0.000 0.229 275 S C 1.831 176.249 174.600 -0.302 0.000 1.030 275 S CA 1.233 59.268 58.200 -0.275 0.000 1.002 275 S CB -0.323 62.756 63.200 -0.202 0.000 0.829 275 S HN 0.509 nan 8.310 nan 0.000 0.467 276 M N 1.369 120.659 119.600 -0.518 0.000 2.077 276 M HA -0.031 4.449 4.480 0.000 0.000 0.261 276 M C 1.976 177.882 176.300 -0.656 0.000 1.070 276 M CA 1.590 56.556 55.300 -0.556 0.000 1.125 276 M CB -0.193 31.846 32.600 -0.936 0.000 1.339 276 M HN 0.023 nan 8.290 nan 0.000 0.409 277 K N 0.035 119.937 120.400 -0.829 0.000 2.519 277 K HA -0.173 4.148 4.320 0.000 0.000 0.196 277 K C 1.561 178.026 176.600 -0.226 0.000 1.041 277 K CA 1.120 57.030 56.287 -0.627 0.000 0.954 277 K CB 0.080 32.231 32.500 -0.581 0.000 0.774 277 K HN 0.591 nan 8.250 nan 0.000 0.480 278 Q N -1.725 117.956 119.800 -0.198 0.000 2.391 278 Q HA 0.072 4.413 4.340 0.000 0.000 0.211 278 Q C 0.561 176.550 176.000 -0.018 0.000 0.908 278 Q CA 0.528 56.277 55.803 -0.089 0.000 0.920 278 Q CB 1.122 29.797 28.738 -0.105 0.000 1.056 278 Q HN 0.426 nan 8.270 nan 0.000 0.523 279 G N 1.088 109.897 108.800 0.015 0.000 2.151 279 G HA2 -0.144 3.816 3.960 0.000 0.000 0.156 279 G HA3 -0.144 3.816 3.960 0.000 0.000 0.156 279 G C -0.443 174.495 174.900 0.063 0.000 1.017 279 G CA -0.555 44.586 45.100 0.068 0.000 0.686 279 G HN 0.103 nan 8.290 nan 0.000 0.503 280 N N 0.871 119.605 118.700 0.057 0.000 2.476 280 N HA 0.572 5.312 4.740 0.000 0.000 0.275 280 N C 0.927 176.529 175.510 0.153 0.000 1.190 280 N CA 0.453 53.541 53.050 0.064 0.000 0.977 280 N CB 1.086 39.576 38.487 0.006 0.000 1.200 280 N HN 0.473 nan 8.380 nan 0.000 0.515 281 T N -1.264 113.346 114.554 0.093 0.000 2.856 281 T HA 0.031 4.381 4.350 0.000 0.000 0.306 281 T C 1.646 176.290 174.700 -0.093 0.000 1.062 281 T CA -0.565 61.584 62.100 0.082 0.000 1.083 281 T CB 0.568 69.451 68.868 0.027 0.000 0.984 281 T HN 0.327 nan 8.240 nan 0.000 0.542 282 L N 0.971 121.964 121.223 -0.383 0.000 2.013 282 L HA -0.126 4.214 4.340 0.000 0.000 0.212 282 L C 2.166 178.858 176.870 -0.295 0.000 1.073 282 L CA 1.999 56.340 54.840 -0.833 0.000 0.753 282 L CB -1.168 40.442 42.059 -0.750 0.000 0.890 282 L HN 0.779 nan 8.230 nan 0.000 0.432 283 D N -0.830 119.483 120.400 -0.145 0.000 2.133 283 D HA -0.185 4.455 4.640 0.000 0.000 0.195 283 D C 2.209 178.498 176.300 -0.017 0.000 0.997 283 D CA 1.920 55.889 54.000 -0.051 0.000 0.840 283 D CB -0.041 40.741 40.800 -0.029 0.000 0.947 283 D HN 0.350 nan 8.370 nan 0.000 0.452 284 V N 1.127 121.026 119.914 -0.026 0.000 2.261 284 V HA -0.283 3.837 4.120 0.000 0.000 0.246 284 V C 2.826 178.924 176.094 0.007 0.000 1.047 284 V CA 1.391 63.688 62.300 -0.006 0.000 1.015 284 V CB -0.745 31.071 31.823 -0.010 0.000 0.642 284 V HN 0.296 nan 8.190 nan 0.000 0.446 285 C N -0.245 119.052 119.300 -0.005 0.000 2.386 285 C HA -0.218 4.242 4.460 0.000 0.000 0.279 285 C C 2.790 177.916 174.990 0.227 0.000 1.208 285 C CA 1.505 60.565 59.018 0.069 0.000 1.747 285 C CB -0.970 26.770 27.740 -0.000 0.000 2.046 285 C HN 0.562 nan 8.230 nan 0.000 0.453 286 K N 0.681 121.186 120.400 0.175 0.000 2.071 286 K HA -0.238 4.083 4.320 0.000 0.000 0.217 286 K C 2.124 178.811 176.600 0.145 0.000 1.054 286 K CA 1.854 58.189 56.287 0.080 0.000 0.937 286 K CB -0.343 32.211 32.500 0.089 0.000 0.719 286 K HN 0.428 nan 8.250 nan 0.000 0.454 287 R N -0.103 120.501 120.500 0.174 0.000 2.117 287 R HA -0.143 4.197 4.340 0.000 0.000 0.243 287 R C 2.257 178.652 176.300 0.157 0.000 1.143 287 R CA 1.725 57.958 56.100 0.221 0.000 0.968 287 R CB -0.484 29.883 30.300 0.112 0.000 0.863 287 R HN 0.248 nan 8.270 nan 0.000 0.444 288 L N 0.232 121.489 121.223 0.057 0.000 2.265 288 L HA -0.162 4.179 4.340 0.000 0.000 0.215 288 L C 2.124 178.927 176.870 -0.111 0.000 1.117 288 L CA 0.406 55.239 54.840 -0.012 0.000 0.782 288 L CB -0.301 41.746 42.059 -0.021 0.000 0.914 288 L HN 0.173 nan 8.230 nan 0.000 0.441 289 L N -0.905 120.185 121.223 -0.222 0.000 2.141 289 L HA -0.122 4.219 4.340 0.000 0.000 0.209 289 L C 1.910 178.492 176.870 -0.480 0.000 1.094 289 L CA 1.879 56.433 54.840 -0.477 0.000 0.763 289 L CB -0.263 41.321 42.059 -0.791 0.000 0.908 289 L HN 0.081 nan 8.230 nan 0.000 0.437 290 F N -1.980 117.988 119.950 0.030 0.000 2.656 290 F HA 0.171 4.698 4.527 -0.000 0.000 0.291 290 F C 1.325 177.148 175.800 0.040 0.000 1.122 290 F CA -0.294 57.742 58.000 0.059 0.000 1.427 290 F CB -0.388 38.637 39.000 0.042 0.000 1.125 290 F HN -0.050 nan 8.300 nan 0.000 0.583 291 Q N 3.341 123.237 119.800 0.160 0.000 2.276 291 Q HA 0.003 4.343 4.340 0.000 0.000 0.267 291 Q C 0.207 176.243 176.000 0.059 0.000 1.135 291 Q CA -0.095 55.766 55.803 0.096 0.000 0.910 291 Q CB 0.448 29.221 28.738 0.058 0.000 1.271 291 Q HN 0.157 nan 8.270 nan 0.000 0.417 292 K N 4.066 124.511 120.400 0.075 0.000 2.414 292 K HA 0.055 4.376 4.320 0.000 0.000 0.272 292 K C -0.392 176.232 176.600 0.039 0.000 0.993 292 K CA 0.517 56.843 56.287 0.066 0.000 0.964 292 K CB 0.512 33.053 32.500 0.067 0.000 0.925 292 K HN 0.662 nan 8.250 nan 0.000 0.487 293 M N 2.288 121.909 119.600 0.035 0.000 2.803 293 M HA 0.309 4.789 4.480 0.000 0.000 0.283 293 M C 0.346 176.665 176.300 0.031 0.000 1.149 293 M CA -0.541 54.772 55.300 0.021 0.000 0.852 293 M CB 1.646 34.245 32.600 -0.003 0.000 1.731 293 M HN 0.517 nan 8.290 nan 0.000 0.483 294 K N -1.176 119.239 120.400 0.025 0.000 3.003 294 K HA 0.329 4.649 4.320 0.000 0.000 0.213 294 K C -2.271 174.346 176.600 0.027 0.000 1.785 294 K CA -0.356 55.948 56.287 0.030 0.000 1.275 294 K CB -1.019 31.494 32.500 0.022 0.000 2.112 294 K HN 0.234 nan 8.250 nan 0.000 0.542 295 P HA -0.079 nan 4.420 nan 0.000 0.276 295 P C -0.284 177.022 177.300 0.009 0.000 1.264 295 P CA 0.534 63.638 63.100 0.007 0.000 0.815 295 P CB 0.288 31.986 31.700 -0.003 0.000 1.121 296 E N -1.413 118.783 120.200 -0.006 0.000 2.735 296 E HA -0.286 4.064 4.350 0.000 0.000 0.261 296 E C 0.758 177.379 176.600 0.034 0.000 1.137 296 E CA 1.227 57.622 56.400 -0.009 0.000 0.754 296 E CB -1.242 28.441 29.700 -0.028 0.000 1.352 296 E HN 0.290 nan 8.360 nan 0.000 0.430 297 K N 0.561 120.989 120.400 0.046 0.000 2.354 297 K HA 0.084 4.404 4.320 0.000 0.000 0.194 297 K C 0.082 176.729 176.600 0.078 0.000 1.038 297 K CA 0.931 57.268 56.287 0.083 0.000 1.052 297 K CB 0.185 32.732 32.500 0.079 0.000 0.861 297 K HN 0.376 nan 8.250 nan 0.000 0.535 298 N N -0.219 118.507 118.700 0.043 0.000 2.598 298 N HA 0.204 4.944 4.740 0.000 0.000 0.309 298 N C -2.338 173.162 175.510 -0.016 0.000 1.645 298 N CA -1.300 51.771 53.050 0.034 0.000 0.936 298 N CB 1.140 39.637 38.487 0.017 0.000 1.323 298 N HN -0.131 nan 8.380 nan 0.000 0.497 299 P HA -0.052 nan 4.420 nan 0.000 0.215 299 P C -0.420 176.588 177.300 -0.486 0.000 1.157 299 P CA 1.238 64.191 63.100 -0.246 0.000 0.868 299 P CB 0.041 31.692 31.700 -0.083 0.000 0.788 300 F N -1.992 117.966 119.950 0.014 0.000 2.818 300 F HA 0.328 4.857 4.527 0.003 0.000 0.369 300 F C 0.528 176.335 175.800 0.012 0.000 1.327 300 F CA -1.315 56.691 58.000 0.011 0.000 1.211 300 F CB -0.312 38.694 39.000 0.009 0.000 1.036 300 F HN -0.380 nan 8.300 nan 0.000 0.510 301 K N 1.432 121.908 120.400 0.127 0.000 2.441 301 K HA 0.297 4.617 4.320 0.000 0.000 0.273 301 K C 1.118 177.769 176.600 0.085 0.000 1.090 301 K CA 1.242 57.584 56.287 0.093 0.000 1.158 301 K CB -0.294 32.236 32.500 0.050 0.000 0.847 301 K HN 0.663 nan 8.250 nan 0.000 0.483 302 G N 2.949 111.797 108.800 0.080 0.000 2.421 302 G HA2 -0.222 3.738 3.960 0.000 0.000 0.188 302 G HA3 -0.222 3.738 3.960 0.000 0.000 0.188 302 G C 0.819 175.747 174.900 0.047 0.000 1.001 302 G CA 0.078 45.212 45.100 0.057 0.000 0.693 302 G HN 0.482 nan 8.290 nan 0.000 0.479 303 L N 1.893 123.154 121.223 0.063 0.000 2.013 303 L HA -0.159 4.181 4.340 0.000 0.000 0.212 303 L C 3.276 180.150 176.870 0.006 0.000 1.073 303 L CA 2.572 57.424 54.840 0.021 0.000 0.753 303 L CB -0.841 41.222 42.059 0.008 0.000 0.890 303 L HN 0.552 nan 8.230 nan 0.000 0.432 304 S N -1.078 114.653 115.700 0.051 0.000 2.359 304 S HA -0.251 4.220 4.470 0.000 0.000 0.222 304 S C 1.926 176.560 174.600 0.056 0.000 1.038 304 S CA 2.022 60.280 58.200 0.098 0.000 1.051 304 S CB -1.165 62.106 63.200 0.119 0.000 0.944 304 S HN 0.375 nan 8.310 nan 0.000 0.433 305 T N 2.518 117.094 114.554 0.037 0.000 2.720 305 T HA -0.126 4.224 4.350 0.000 0.000 0.268 305 T C 1.495 176.171 174.700 -0.039 0.000 1.037 305 T CA 1.656 63.764 62.100 0.015 0.000 1.144 305 T CB -0.743 68.135 68.868 0.016 0.000 0.864 305 T HN 0.451 nan 8.240 nan 0.000 0.444 306 D N 0.793 121.160 120.400 -0.056 0.000 2.087 306 D HA -0.105 4.535 4.640 0.000 0.000 0.192 306 D C 2.376 178.565 176.300 -0.185 0.000 0.993 306 D CA 1.128 55.072 54.000 -0.094 0.000 0.828 306 D CB -0.327 40.428 40.800 -0.074 0.000 0.968 306 D HN 0.120 nan 8.370 nan 0.000 0.448 307 R N 1.829 122.163 120.500 -0.277 0.000 2.096 307 R HA -0.150 4.190 4.340 0.000 0.000 0.240 307 R C 1.986 177.893 176.300 -0.655 0.000 1.139 307 R CA 1.775 57.552 56.100 -0.539 0.000 0.952 307 R CB -0.625 29.212 30.300 -0.772 0.000 0.854 307 R HN 0.137 nan 8.270 nan 0.000 0.436 308 K N -0.617 119.499 120.400 -0.474 0.000 2.020 308 K HA -0.183 4.137 4.320 0.000 0.000 0.212 308 K C 1.931 178.438 176.600 -0.155 0.000 1.050 308 K CA 2.013 58.180 56.287 -0.201 0.000 0.929 308 K CB -0.141 32.396 32.500 0.062 0.000 0.714 308 K HN 0.129 nan 8.250 nan 0.000 0.443 309 M N 1.672 121.197 119.600 -0.124 0.000 2.108 309 M HA -0.173 4.307 4.480 0.000 0.000 0.261 309 M C 1.554 177.785 176.300 -0.114 0.000 1.066 309 M CA 1.582 56.828 55.300 -0.089 0.000 1.107 309 M CB -1.056 31.503 32.600 -0.067 0.000 1.356 309 M HN 0.190 nan 8.290 nan 0.000 0.406 310 D N 0.142 120.440 120.400 -0.169 0.000 2.144 310 D HA -0.140 4.500 4.640 0.000 0.000 0.199 310 D C 2.024 178.227 176.300 -0.163 0.000 0.984 310 D CA 0.904 54.806 54.000 -0.164 0.000 0.834 310 D CB -0.133 40.547 40.800 -0.201 0.000 0.955 310 D HN 0.373 nan 8.370 nan 0.000 0.465 311 E N 0.575 120.646 120.200 -0.216 0.000 2.047 311 E HA -0.085 4.265 4.350 0.000 0.000 0.191 311 E C 2.456 179.016 176.600 -0.067 0.000 0.987 311 E CA 0.331 56.639 56.400 -0.154 0.000 0.799 311 E CB -0.327 29.276 29.700 -0.161 0.000 0.752 311 E HN 0.146 nan 8.360 nan 0.000 0.449 312 V N 1.786 121.668 119.914 -0.053 0.000 2.660 312 V HA -0.202 3.918 4.120 0.000 0.000 0.257 312 V C 1.487 177.564 176.094 -0.028 0.000 1.088 312 V CA 1.536 63.822 62.300 -0.024 0.000 1.106 312 V CB -0.773 31.039 31.823 -0.019 0.000 0.686 312 V HN 0.195 nan 8.190 nan 0.000 0.481 313 S N 0.000 115.674 115.700 -0.044 0.000 2.498 313 S HA 0.000 4.470 4.470 0.000 0.000 0.327 313 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 313 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 313 S HN 0.000 nan 8.310 nan 0.000 0.517