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 2dg2_1_A DATA FIRST_RESID 26 DATA SEQUENCE AVKYLSQEEA QAVDQELFNE YQFSVDQLXE LAGLSCATAI AKAYPPTSXS DATA SEQUENCE KSPPTVLVIC GPGNNGGDGL VCARHLKLFG YQPTIYYPKR PNKPLFTGLV DATA SEQUENCE TQCQKXDIPF LGEXPPEPXX VDELYELVVD AIFGFSFKGD VREPFHSILS DATA SEQUENCE VLSGLTVPIA SIDIPSGWDV EKGNPSGIQP DLLISLTAPK KSATHFTGRY DATA SEQUENCE HYLGGRFVPP ALEKKYQLNL PSYPDTECVY RLQ 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.595 177.584 0.018 0.000 1.274 26 A CA 0.000 52.042 52.037 0.009 0.000 0.836 26 A CB 0.000 19.014 19.000 0.023 0.000 0.831 27 V N 2.120 122.054 119.914 0.033 0.000 2.715 27 V HA 0.379 4.499 4.120 0.000 0.000 0.299 27 V C 0.766 176.952 176.094 0.154 0.000 1.054 27 V CA 0.231 62.546 62.300 0.025 0.000 1.077 27 V CB 1.056 32.839 31.823 -0.068 0.000 0.972 27 V HN 1.024 nan 8.190 nan 0.000 0.484 28 K N 5.112 125.573 120.400 0.101 0.000 2.219 28 K HA 0.212 4.532 4.320 0.000 0.000 0.258 28 K C -1.341 175.415 176.600 0.260 0.000 1.008 28 K CA -0.111 56.279 56.287 0.171 0.000 0.928 28 K CB 0.477 33.027 32.500 0.084 0.000 0.983 28 K HN 0.726 nan 8.250 nan 0.000 0.484 29 Y N 3.119 123.419 120.300 -0.001 0.000 2.338 29 Y HA 0.253 4.803 4.550 0.000 0.000 0.328 29 Y C -0.239 175.664 175.900 0.006 0.000 0.965 29 Y CA -1.181 56.923 58.100 0.007 0.000 1.208 29 Y CB 1.219 39.694 38.460 0.026 0.000 1.132 29 Y HN 0.303 nan 8.280 nan 0.000 0.469 30 L N 3.301 124.555 121.223 0.052 0.000 2.461 30 L HA 0.149 4.489 4.340 0.000 0.000 0.272 30 L C 0.857 177.768 176.870 0.067 0.000 1.197 30 L CA -0.166 54.687 54.840 0.022 0.000 0.836 30 L CB 0.680 42.685 42.059 -0.090 0.000 1.105 30 L HN 0.640 nan 8.230 nan 0.000 0.477 31 S N 1.494 117.239 115.700 0.075 0.000 2.624 31 S HA 0.017 4.487 4.470 0.000 0.000 0.263 31 S C 0.717 175.371 174.600 0.091 0.000 1.287 31 S CA -0.295 57.962 58.200 0.094 0.000 0.990 31 S CB 1.261 64.517 63.200 0.093 0.000 0.950 31 S HN 0.742 nan 8.310 nan 0.000 0.561 32 Q N 0.218 120.096 119.800 0.129 0.000 2.224 32 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 32 Q C 1.896 177.998 176.000 0.170 0.000 0.970 32 Q CA 1.915 57.826 55.803 0.180 0.000 0.865 32 Q CB -0.224 28.628 28.738 0.190 0.000 0.922 32 Q HN 0.966 nan 8.270 nan 0.000 0.445 33 E N -0.176 120.099 120.200 0.124 0.000 2.076 33 E HA -0.169 4.181 4.350 0.000 0.000 0.190 33 E C 1.564 178.228 176.600 0.106 0.000 0.979 33 E CA 1.082 57.553 56.400 0.119 0.000 0.807 33 E CB -0.230 29.532 29.700 0.104 0.000 0.761 33 E HN 0.417 nan 8.360 nan 0.000 0.454 34 E N 1.514 121.762 120.200 0.080 0.000 2.038 34 E HA -0.253 4.098 4.350 0.000 0.000 0.195 34 E C 2.337 178.871 176.600 -0.109 0.000 1.000 34 E CA 1.206 57.625 56.400 0.032 0.000 0.803 34 E CB -0.381 29.340 29.700 0.034 0.000 0.750 34 E HN 0.417 nan 8.360 nan 0.000 0.448 35 A N 1.336 124.081 122.820 -0.125 0.000 1.958 35 A HA -0.320 4.000 4.320 0.000 0.000 0.221 35 A C 2.115 179.643 177.584 -0.094 0.000 1.178 35 A CA 2.030 53.907 52.037 -0.267 0.000 0.642 35 A CB -0.591 18.146 19.000 -0.438 0.000 0.816 35 A HN 0.193 nan 8.150 nan 0.000 0.453 36 Q N -1.217 118.672 119.800 0.149 0.000 2.230 36 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 36 Q C 2.243 178.346 176.000 0.173 0.000 0.963 36 Q CA 1.063 57.030 55.803 0.274 0.000 0.866 36 Q CB -0.281 28.614 28.738 0.260 0.000 0.931 36 Q HN 0.708 nan 8.270 nan 0.000 0.452 37 A N -0.423 122.458 122.820 0.101 0.000 1.832 37 A HA -0.120 4.200 4.320 0.000 0.000 0.214 37 A C 2.161 179.791 177.584 0.077 0.000 1.204 37 A CA 1.232 53.346 52.037 0.130 0.000 0.606 37 A CB -0.944 18.181 19.000 0.208 0.000 0.849 37 A HN 0.198 nan 8.150 nan 0.000 0.445 38 V N 0.853 120.664 119.914 -0.171 0.000 2.250 38 V HA -0.390 3.730 4.120 0.000 0.000 0.253 38 V C 2.238 178.316 176.094 -0.027 0.000 1.065 38 V CA 2.796 64.951 62.300 -0.243 0.000 1.039 38 V CB -1.112 30.441 31.823 -0.451 0.000 0.647 38 V HN 0.617 nan 8.190 nan 0.000 0.446 39 D N -1.265 119.168 120.400 0.056 0.000 2.117 39 D HA -0.185 4.456 4.640 0.000 0.000 0.197 39 D C 2.290 178.804 176.300 0.355 0.000 0.987 39 D CA 1.216 55.360 54.000 0.240 0.000 0.829 39 D CB -0.217 40.838 40.800 0.425 0.000 0.961 39 D HN 0.355 nan 8.370 nan 0.000 0.460 40 Q N 0.716 120.691 119.800 0.292 0.000 2.084 40 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 40 Q C 1.843 178.005 176.000 0.269 0.000 0.978 40 Q CA 1.296 57.276 55.803 0.295 0.000 0.844 40 Q CB -0.019 28.846 28.738 0.212 0.000 0.898 40 Q HN 0.434 nan 8.270 nan 0.000 0.426 41 E N 0.301 120.640 120.200 0.231 0.000 2.035 41 E HA -0.222 4.128 4.350 0.000 0.000 0.204 41 E C 2.303 179.074 176.600 0.285 0.000 1.025 41 E CA 1.567 58.128 56.400 0.268 0.000 0.835 41 E CB -0.329 29.563 29.700 0.319 0.000 0.764 41 E HN 0.329 nan 8.360 nan 0.000 0.457 42 L N -0.218 121.093 121.223 0.148 0.000 2.103 42 L HA -0.239 4.101 4.340 0.000 0.000 0.215 42 L C 2.298 179.145 176.870 -0.038 0.000 1.080 42 L CA 1.342 56.190 54.840 0.014 0.000 0.764 42 L CB -0.379 41.455 42.059 -0.376 0.000 0.890 42 L HN 0.124 nan 8.230 nan 0.000 0.435 43 F N -1.192 118.886 119.950 0.214 0.000 2.743 43 F HA 0.020 4.547 4.527 0.000 0.000 0.297 43 F C 1.749 177.624 175.800 0.125 0.000 1.131 43 F CA 0.490 58.586 58.000 0.159 0.000 1.426 43 F CB -0.237 38.831 39.000 0.113 0.000 1.116 43 F HN 0.119 nan 8.300 nan 0.000 0.583 44 N N -0.803 118.051 118.700 0.256 0.000 2.909 44 N HA 0.031 4.771 4.740 0.000 0.000 0.243 44 N C 1.270 176.843 175.510 0.104 0.000 1.018 44 N CA 0.028 53.180 53.050 0.170 0.000 1.068 44 N CB 0.058 38.644 38.487 0.165 0.000 1.651 44 N HN -0.129 nan 8.380 nan 0.000 0.509 45 E N 0.711 120.977 120.200 0.109 0.000 1.983 45 E HA -0.176 4.174 4.350 0.000 0.000 0.208 45 E C 1.185 177.758 176.600 -0.046 0.000 1.006 45 E CA 1.699 58.102 56.400 0.005 0.000 0.872 45 E CB -0.296 29.399 29.700 -0.009 0.000 0.806 45 E HN 0.323 nan 8.360 nan 0.000 0.510 46 Y N 0.542 120.826 120.300 -0.026 0.000 2.465 46 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 46 Y C 0.748 176.459 175.900 -0.314 0.000 1.150 46 Y CA 1.053 59.054 58.100 -0.166 0.000 1.293 46 Y CB -0.042 38.350 38.460 -0.114 0.000 0.977 46 Y HN 0.087 nan 8.280 nan 0.000 0.556 47 Q N -1.660 118.134 119.800 -0.010 0.000 2.481 47 Q HA -0.231 4.109 4.340 0.000 0.000 0.272 47 Q C -0.910 175.038 176.000 -0.087 0.000 1.157 47 Q CA 0.627 56.414 55.803 -0.027 0.000 0.935 47 Q CB -2.388 26.317 28.738 -0.055 0.000 1.338 47 Q HN 0.394 nan 8.270 nan 0.000 0.494 48 F N 0.910 120.854 119.950 -0.011 0.000 2.529 48 F HA 0.092 4.619 4.527 0.000 0.000 0.365 48 F C 1.634 177.463 175.800 0.049 0.000 1.102 48 F CA 0.625 58.572 58.000 -0.089 0.000 1.271 48 F CB 0.517 39.323 39.000 -0.323 0.000 1.120 48 F HN 0.059 nan 8.300 nan 0.000 0.579 49 S N 1.894 117.753 115.700 0.265 0.000 2.669 49 S HA 0.332 4.802 4.470 0.000 0.000 0.270 49 S C 0.838 175.649 174.600 0.353 0.000 1.225 49 S CA -0.872 57.492 58.200 0.274 0.000 0.991 49 S CB 1.375 64.657 63.200 0.136 0.000 0.987 49 S HN 0.371 nan 8.310 nan 0.000 0.552 50 V N 1.494 121.578 119.914 0.283 0.000 2.307 50 V HA -0.129 3.991 4.120 0.000 0.000 0.245 50 V C 2.173 178.309 176.094 0.070 0.000 1.045 50 V CA 2.271 64.691 62.300 0.200 0.000 1.024 50 V CB -1.326 30.454 31.823 -0.072 0.000 0.651 50 V HN 0.886 nan 8.190 nan 0.000 0.449 51 D N -0.223 120.182 120.400 0.009 0.000 2.170 51 D HA -0.263 4.377 4.640 0.000 0.000 0.193 51 D C 2.261 178.547 176.300 -0.023 0.000 1.004 51 D CA 1.710 55.693 54.000 -0.028 0.000 0.860 51 D CB -0.209 40.580 40.800 -0.019 0.000 0.931 51 D HN 0.521 nan 8.370 nan 0.000 0.448 52 Q N -0.492 119.304 119.800 -0.006 0.000 2.020 52 Q HA 0.036 4.376 4.340 0.000 0.000 0.198 52 Q C 0.942 176.836 176.000 -0.177 0.000 0.974 52 Q CA 0.484 56.259 55.803 -0.047 0.000 0.829 52 Q CB 0.090 28.840 28.738 0.020 0.000 0.894 52 Q HN 0.274 nan 8.270 nan 0.000 0.433 56 L N 0.888 122.096 121.223 -0.026 0.000 2.109 56 L HA 0.126 4.466 4.340 0.000 0.000 0.207 56 L C 2.444 179.361 176.870 0.080 0.000 1.086 56 L CA 1.386 56.242 54.840 0.027 0.000 0.760 56 L CB -0.436 41.694 42.059 0.118 0.000 0.910 56 L HN 0.276 nan 8.230 nan 0.000 0.437 57 A N 0.604 123.509 122.820 0.142 0.000 1.858 57 A HA -0.150 4.170 4.320 0.000 0.000 0.216 57 A C 2.426 180.026 177.584 0.026 0.000 1.190 57 A CA 1.850 53.971 52.037 0.139 0.000 0.617 57 A CB -1.413 17.684 19.000 0.161 0.000 0.827 57 A HN 0.419 nan 8.150 nan 0.000 0.443 58 G N -0.281 108.520 108.800 0.002 0.000 2.442 58 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 58 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 58 G C 1.491 176.327 174.900 -0.106 0.000 1.141 58 G CA 1.332 46.414 45.100 -0.030 0.000 0.763 58 G HN 0.559 nan 8.290 nan 0.000 0.554 59 L N 0.680 121.770 121.223 -0.220 0.000 2.093 59 L HA 0.116 4.456 4.340 0.000 0.000 0.208 59 L C 2.774 179.547 176.870 -0.163 0.000 1.085 59 L CA 2.381 56.966 54.840 -0.425 0.000 0.755 59 L CB -0.712 41.052 42.059 -0.492 0.000 0.904 59 L HN 0.187 nan 8.230 nan 0.000 0.435 60 S N -1.595 114.046 115.700 -0.099 0.000 2.368 60 S HA -0.189 4.281 4.470 0.000 0.000 0.224 60 S C 2.130 176.698 174.600 -0.053 0.000 1.029 60 S CA 1.334 59.501 58.200 -0.055 0.000 0.988 60 S CB -0.576 62.596 63.200 -0.046 0.000 0.838 60 S HN 0.708 nan 8.310 nan 0.000 0.462 61 C N 1.575 120.841 119.300 -0.057 0.000 2.413 61 C HA -0.005 4.455 4.460 0.000 0.000 0.277 61 C C 3.053 177.995 174.990 -0.079 0.000 1.228 61 C CA 0.693 59.668 59.018 -0.071 0.000 1.731 61 C CB -1.669 26.031 27.740 -0.066 0.000 2.042 61 C HN 0.713 nan 8.230 nan 0.000 0.468 62 A N 0.097 122.881 122.820 -0.059 0.000 1.940 62 A HA -0.216 4.104 4.320 0.000 0.000 0.219 62 A C 2.166 179.854 177.584 0.173 0.000 1.176 62 A CA 2.658 54.689 52.037 -0.009 0.000 0.631 62 A CB -1.070 17.872 19.000 -0.098 0.000 0.814 62 A HN 0.611 nan 8.150 nan 0.000 0.446 63 T N 0.007 114.668 114.554 0.178 0.000 2.737 63 T HA 0.058 4.408 4.350 0.000 0.000 0.265 63 T C 2.272 176.896 174.700 -0.127 0.000 1.038 63 T CA 1.453 63.615 62.100 0.104 0.000 1.144 63 T CB -0.456 68.441 68.868 0.048 0.000 0.866 63 T HN 0.606 nan 8.240 nan 0.000 0.434 64 A N 1.084 123.768 122.820 -0.227 0.000 1.908 64 A HA -0.053 4.267 4.320 0.000 0.000 0.218 64 A C 2.264 179.523 177.584 -0.540 0.000 1.181 64 A CA 1.311 53.001 52.037 -0.579 0.000 0.627 64 A CB -0.840 17.847 19.000 -0.521 0.000 0.818 64 A HN 0.513 nan 8.150 nan 0.000 0.445 65 I N -0.410 120.001 120.570 -0.265 0.000 2.286 65 I HA -0.262 3.908 4.170 0.000 0.000 0.248 65 I C 2.826 178.891 176.117 -0.087 0.000 1.115 65 I CA 1.123 62.339 61.300 -0.141 0.000 1.392 65 I CB -0.138 37.782 38.000 -0.134 0.000 1.065 65 I HN 0.349 nan 8.210 nan 0.000 0.418 66 A N 0.049 122.843 122.820 -0.043 0.000 2.067 66 A HA -0.118 4.202 4.320 0.000 0.000 0.217 66 A C 2.258 179.802 177.584 -0.067 0.000 1.156 66 A CA 1.067 53.155 52.037 0.086 0.000 0.683 66 A CB -0.252 18.825 19.000 0.128 0.000 0.808 66 A HN 0.284 nan 8.150 nan 0.000 0.455 67 K N -0.354 119.920 120.400 -0.210 0.000 2.076 67 K HA 0.066 4.386 4.320 0.000 0.000 0.204 67 K C 2.280 178.694 176.600 -0.309 0.000 1.051 67 K CA 1.002 57.156 56.287 -0.222 0.000 0.949 67 K CB -0.194 32.177 32.500 -0.214 0.000 0.726 67 K HN 0.397 nan 8.250 nan 0.000 0.443 68 A N 0.500 122.979 122.820 -0.569 0.000 1.930 68 A HA -0.074 4.246 4.320 0.000 0.000 0.215 68 A C 0.477 177.511 177.584 -0.918 0.000 1.176 68 A CA 0.959 52.402 52.037 -0.990 0.000 0.632 68 A CB -0.167 17.910 19.000 -1.538 0.000 0.819 68 A HN 0.308 nan 8.150 nan 0.000 0.445 69 Y N 0.339 120.558 120.300 -0.135 0.000 2.562 69 Y HA 0.314 4.864 4.550 0.000 0.000 0.363 69 Y C -2.603 173.362 175.900 0.109 0.000 0.991 69 Y CA -2.814 55.293 58.100 0.012 0.000 1.121 69 Y CB 0.485 38.977 38.460 0.054 0.000 1.159 69 Y HN 0.158 nan 8.280 nan 0.000 0.651 70 P HA 0.110 nan 4.420 nan 0.000 0.271 70 P C -2.201 175.128 177.300 0.048 0.000 1.216 70 P CA -1.496 61.658 63.100 0.091 0.000 0.776 70 P CB 1.396 33.101 31.700 0.008 0.000 0.881 71 P HA -0.208 nan 4.420 nan 0.000 0.216 71 P C 1.657 178.905 177.300 -0.086 0.000 1.150 71 P CA 2.220 65.198 63.100 -0.202 0.000 0.843 71 P CB -0.548 30.943 31.700 -0.347 0.000 0.787 72 T N -3.246 111.274 114.554 -0.055 0.000 2.833 72 T HA -0.089 4.261 4.350 0.000 0.000 0.269 72 T C 1.221 175.921 174.700 -0.001 0.000 1.054 72 T CA 0.934 63.017 62.100 -0.029 0.000 1.135 72 T CB -1.103 67.751 68.868 -0.024 0.000 0.869 72 T HN 0.247 nan 8.240 nan 0.000 0.466 76 K N 1.609 122.010 120.400 0.002 0.000 2.202 76 K HA 0.631 4.951 4.320 0.000 0.000 0.264 76 K C -0.709 175.883 176.600 -0.015 0.000 1.010 76 K CA 0.211 56.495 56.287 -0.005 0.000 0.940 76 K CB 1.310 33.809 32.500 -0.002 0.000 0.983 76 K HN 0.294 nan 8.250 nan 0.000 0.475 77 S N 2.700 118.389 115.700 -0.019 0.000 2.776 77 S HA 0.334 4.804 4.470 0.000 0.000 0.284 77 S C -2.450 172.135 174.600 -0.024 0.000 1.160 77 S CA -1.380 56.800 58.200 -0.032 0.000 1.051 77 S CB 0.677 63.858 63.200 -0.032 0.000 1.037 77 S HN 0.442 nan 8.310 nan 0.000 0.485 78 P HA 0.434 nan 4.420 nan 0.000 0.272 78 P C -2.977 174.307 177.300 -0.027 0.000 1.223 78 P CA -1.316 61.757 63.100 -0.046 0.000 0.784 78 P CB -0.365 31.321 31.700 -0.023 0.000 0.923 79 P HA 0.163 nan 4.420 nan 0.000 0.278 79 P C -0.224 177.159 177.300 0.137 0.000 1.238 79 P CA -0.152 62.962 63.100 0.024 0.000 0.794 79 P CB 0.397 32.093 31.700 -0.008 0.000 0.955 80 T N -0.944 113.696 114.554 0.143 0.000 2.907 80 T HA 0.681 5.031 4.350 0.000 0.000 0.284 80 T C -0.393 174.427 174.700 0.200 0.000 1.004 80 T CA -0.675 61.533 62.100 0.181 0.000 1.063 80 T CB 0.661 69.627 68.868 0.163 0.000 0.992 80 T HN 0.145 nan 8.240 nan 0.000 0.483 81 V N 2.635 122.648 119.914 0.166 0.000 2.817 81 V HA 0.506 4.626 4.120 0.000 0.000 0.303 81 V C -1.108 174.911 176.094 -0.125 0.000 1.151 81 V CA -0.986 61.328 62.300 0.024 0.000 0.929 81 V CB 1.839 33.631 31.823 -0.052 0.000 1.030 81 V HN 1.002 nan 8.190 nan 0.000 0.427 82 L N 5.795 126.851 121.223 -0.279 0.000 2.296 82 L HA 0.810 5.150 4.340 0.000 0.000 0.286 82 L C -0.709 175.981 176.870 -0.300 0.000 1.023 82 L CA -0.005 54.526 54.840 -0.515 0.000 0.812 82 L CB 1.709 43.266 42.059 -0.838 0.000 1.223 82 L HN 0.467 nan 8.230 nan 0.000 0.421 83 V N 6.982 126.736 119.914 -0.267 0.000 2.378 83 V HA 0.447 4.567 4.120 0.000 0.000 0.288 83 V C 0.046 176.035 176.094 -0.175 0.000 1.016 83 V CA -0.386 61.786 62.300 -0.212 0.000 0.840 83 V CB 1.361 33.050 31.823 -0.224 0.000 0.994 83 V HN 0.611 nan 8.190 nan 0.000 0.431 84 I N 4.486 124.978 120.570 -0.130 0.000 2.328 84 I HA 0.368 4.538 4.170 0.000 0.000 0.287 84 I C -0.281 175.765 176.117 -0.118 0.000 1.012 84 I CA -0.062 61.204 61.300 -0.057 0.000 1.195 84 I CB 1.081 39.081 38.000 0.000 0.000 1.350 84 I HN 0.536 nan 8.210 nan 0.000 0.464 85 C N 5.371 124.601 119.300 -0.117 0.000 2.295 85 C HA 0.631 5.091 4.460 0.000 0.000 0.331 85 C C 1.238 176.196 174.990 -0.053 0.000 1.280 85 C CA -0.648 58.264 59.018 -0.176 0.000 1.746 85 C CB 0.308 27.800 27.740 -0.414 0.000 2.328 85 C HN 0.933 nan 8.230 nan 0.000 0.521 86 G N 3.384 112.049 108.800 -0.225 0.000 2.525 86 G HA2 0.385 4.346 3.960 0.000 0.000 0.276 86 G HA3 0.385 4.346 3.960 0.000 0.000 0.276 86 G C -1.324 173.541 174.900 -0.058 0.000 1.388 86 G CA -0.354 44.519 45.100 -0.377 0.000 1.050 86 G HN 0.527 nan 8.290 nan 0.000 0.520 87 P HA 0.181 nan 4.420 nan 0.000 0.257 87 P C 0.865 178.114 177.300 -0.085 0.000 1.241 87 P CA 0.737 63.837 63.100 0.001 0.000 0.816 87 P CB 0.840 32.603 31.700 0.106 0.000 1.150 88 G N 0.166 108.937 108.800 -0.048 0.000 3.247 88 G HA2 0.148 4.108 3.960 0.000 0.000 0.163 88 G HA3 0.148 4.108 3.960 0.000 0.000 0.163 88 G C 0.806 175.777 174.900 0.118 0.000 1.206 88 G CA -0.137 44.965 45.100 0.002 0.000 0.918 88 G HN -0.098 nan 8.290 nan 0.000 0.625 89 N N 0.496 119.308 118.700 0.185 0.000 2.188 89 N HA -0.106 4.634 4.740 0.000 0.000 0.184 89 N C 1.871 177.466 175.510 0.142 0.000 1.018 89 N CA 0.605 53.791 53.050 0.228 0.000 0.858 89 N CB -0.346 38.237 38.487 0.161 0.000 0.989 89 N HN 0.467 nan 8.380 nan 0.000 0.426 90 N N 0.908 119.648 118.700 0.066 0.000 2.149 90 N HA -0.123 4.617 4.740 0.000 0.000 0.188 90 N C 1.740 177.225 175.510 -0.043 0.000 1.019 90 N CA 1.310 54.362 53.050 0.003 0.000 0.857 90 N CB -0.144 38.312 38.487 -0.051 0.000 0.997 90 N HN 0.231 nan 8.380 nan 0.000 0.426 91 G N 0.040 108.809 108.800 -0.051 0.000 2.440 91 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 91 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 91 G C 1.506 176.363 174.900 -0.072 0.000 1.154 91 G CA 1.119 46.156 45.100 -0.104 0.000 0.767 91 G HN 0.453 nan 8.290 nan 0.000 0.552 92 G N 0.906 109.791 108.800 0.142 0.000 2.421 92 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 92 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 92 G C 1.457 176.359 174.900 0.003 0.000 1.171 92 G CA 1.301 46.487 45.100 0.143 0.000 0.775 92 G HN 0.330 nan 8.290 nan 0.000 0.543 93 D N 0.780 121.188 120.400 0.013 0.000 2.133 93 D HA -0.105 4.535 4.640 0.000 0.000 0.195 93 D C 2.611 178.878 176.300 -0.054 0.000 0.997 93 D CA 1.401 55.395 54.000 -0.010 0.000 0.840 93 D CB -0.812 39.994 40.800 0.011 0.000 0.947 93 D HN 0.333 nan 8.370 nan 0.000 0.452 94 G N 0.663 109.406 108.800 -0.095 0.000 2.418 94 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 94 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 94 G C 1.822 176.624 174.900 -0.163 0.000 1.158 94 G CA 0.378 45.392 45.100 -0.144 0.000 0.771 94 G HN 0.262 nan 8.290 nan 0.000 0.545 95 L N 0.233 121.350 121.223 -0.176 0.000 2.046 95 L HA -0.106 4.234 4.340 0.000 0.000 0.208 95 L C 2.992 179.806 176.870 -0.093 0.000 1.077 95 L CA 0.543 55.294 54.840 -0.148 0.000 0.747 95 L CB -0.648 41.343 42.059 -0.113 0.000 0.896 95 L HN 0.086 nan 8.230 nan 0.000 0.432 96 V N -0.773 119.106 119.914 -0.058 0.000 2.261 96 V HA -0.368 3.752 4.120 0.000 0.000 0.246 96 V C 2.690 178.803 176.094 0.031 0.000 1.047 96 V CA 1.949 64.250 62.300 0.001 0.000 1.015 96 V CB -0.586 31.257 31.823 0.034 0.000 0.642 96 V HN 0.677 nan 8.190 nan 0.000 0.446 97 C N 0.510 119.796 119.300 -0.024 0.000 2.385 97 C HA -0.254 4.206 4.460 0.000 0.000 0.275 97 C C 3.085 178.010 174.990 -0.108 0.000 1.207 97 C CA 1.289 60.269 59.018 -0.062 0.000 1.760 97 C CB -1.313 26.369 27.740 -0.096 0.000 2.051 97 C HN 0.607 nan 8.230 nan 0.000 0.467 98 A N 0.688 123.426 122.820 -0.136 0.000 1.902 98 A HA -0.214 4.106 4.320 0.000 0.000 0.217 98 A C 2.300 179.790 177.584 -0.157 0.000 1.181 98 A CA 2.003 53.941 52.037 -0.164 0.000 0.623 98 A CB -0.827 18.052 19.000 -0.200 0.000 0.818 98 A HN 0.816 nan 8.150 nan 0.000 0.443 99 R N -1.421 118.979 120.500 -0.166 0.000 2.075 99 R HA -0.167 4.173 4.340 0.000 0.000 0.232 99 R C 2.012 178.114 176.300 -0.330 0.000 1.126 99 R CA 1.763 57.730 56.100 -0.221 0.000 0.963 99 R CB -0.613 29.552 30.300 -0.225 0.000 0.858 99 R HN 0.649 nan 8.270 nan 0.000 0.435 100 H N 0.549 119.449 119.070 -0.284 0.000 2.423 100 H HA -0.043 4.513 4.556 0.000 0.000 0.297 100 H C 2.215 177.140 175.328 -0.672 0.000 1.075 100 H CA 1.533 57.268 56.048 -0.521 0.000 1.342 100 H CB 0.046 29.459 29.762 -0.581 0.000 1.395 100 H HN 0.256 nan 8.280 nan 0.000 0.530 101 L N 0.668 121.720 121.223 -0.286 0.000 2.042 101 L HA -0.214 4.126 4.340 0.000 0.000 0.210 101 L C 2.714 179.617 176.870 0.055 0.000 1.076 101 L CA 1.307 56.063 54.840 -0.140 0.000 0.749 101 L CB -0.288 41.653 42.059 -0.197 0.000 0.893 101 L HN 0.149 nan 8.230 nan 0.000 0.432 102 K N 0.602 120.986 120.400 -0.027 0.000 2.044 102 K HA -0.206 4.114 4.320 0.000 0.000 0.210 102 K C 2.035 178.658 176.600 0.038 0.000 1.049 102 K CA 1.532 57.832 56.287 0.021 0.000 0.927 102 K CB -0.179 32.303 32.500 -0.031 0.000 0.713 102 K HN 0.195 nan 8.250 nan 0.000 0.443 103 L N 0.028 121.222 121.223 -0.048 0.000 2.275 103 L HA -0.095 4.245 4.340 0.000 0.000 0.215 103 L C 1.403 178.407 176.870 0.222 0.000 1.119 103 L CA 0.354 55.205 54.840 0.019 0.000 0.790 103 L CB -0.222 41.801 42.059 -0.060 0.000 0.919 103 L HN 0.152 nan 8.230 nan 0.000 0.443 104 F N 0.240 120.268 119.950 0.131 0.000 2.804 104 F HA 0.247 4.774 4.527 0.000 0.000 0.303 104 F C 1.775 177.636 175.800 0.102 0.000 1.154 104 F CA 0.110 58.200 58.000 0.150 0.000 1.401 104 F CB -0.914 38.230 39.000 0.239 0.000 1.106 104 F HN 0.166 nan 8.300 nan 0.000 0.568 105 G N -0.719 108.219 108.800 0.231 0.000 2.130 105 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 105 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 105 G C -0.154 174.701 174.900 -0.076 0.000 0.999 105 G CA -0.472 44.657 45.100 0.048 0.000 0.686 105 G HN 0.347 nan 8.290 nan 0.000 0.515 106 Y N -0.696 119.647 120.300 0.072 0.000 2.488 106 Y HA 0.641 5.191 4.550 0.000 0.000 0.325 106 Y C 0.844 176.758 175.900 0.024 0.000 1.204 106 Y CA -0.618 57.511 58.100 0.048 0.000 1.229 106 Y CB 1.448 39.936 38.460 0.047 0.000 1.274 106 Y HN 0.095 nan 8.280 nan 0.000 0.493 107 Q N 4.484 124.402 119.800 0.197 0.000 2.626 107 Q HA 0.338 4.678 4.340 0.000 0.000 0.239 107 Q C -2.780 173.283 176.000 0.105 0.000 1.101 107 Q CA -2.238 53.635 55.803 0.116 0.000 0.918 107 Q CB 0.668 29.457 28.738 0.086 0.000 1.151 107 Q HN 0.298 nan 8.270 nan 0.000 0.531 108 P HA 0.298 nan 4.420 nan 0.000 0.279 108 P C -0.881 176.388 177.300 -0.052 0.000 1.252 108 P CA -0.287 62.800 63.100 -0.021 0.000 0.811 108 P CB 1.799 33.450 31.700 -0.082 0.000 1.035 109 T N 1.292 115.770 114.554 -0.127 0.000 2.912 109 T HA 0.598 4.948 4.350 0.000 0.000 0.299 109 T C -0.165 174.365 174.700 -0.282 0.000 1.052 109 T CA -0.301 61.702 62.100 -0.162 0.000 0.996 109 T CB 0.802 69.607 68.868 -0.105 0.000 1.070 109 T HN 0.211 nan 8.240 nan 0.000 0.465 110 I N 2.058 122.419 120.570 -0.349 0.000 2.646 110 I HA 0.523 4.693 4.170 0.000 0.000 0.299 110 I C -1.473 174.556 176.117 -0.147 0.000 1.036 110 I CA -1.124 59.932 61.300 -0.407 0.000 1.074 110 I CB 2.040 39.489 38.000 -0.917 0.000 1.258 110 I HN 0.574 nan 8.210 nan 0.000 0.430 111 Y N 5.897 126.098 120.300 -0.165 0.000 2.326 111 Y HA 0.413 4.963 4.550 0.000 0.000 0.329 111 Y C -1.635 174.352 175.900 0.144 0.000 0.973 111 Y CA -0.989 57.113 58.100 0.003 0.000 1.162 111 Y CB 0.999 39.440 38.460 -0.032 0.000 1.147 111 Y HN 0.423 nan 8.280 nan 0.000 0.456 112 Y N 10.416 130.493 120.300 -0.372 0.000 2.662 112 Y HA 0.430 4.980 4.550 0.000 0.000 0.358 112 Y C -2.129 173.563 175.900 -0.346 0.000 1.041 112 Y CA -3.394 54.580 58.100 -0.211 0.000 1.184 112 Y CB 0.786 39.343 38.460 0.162 0.000 1.114 112 Y HN 0.463 nan 8.280 nan 0.000 0.650 113 P HA -0.072 nan 4.420 nan 0.000 0.217 113 P C -0.266 176.859 177.300 -0.293 0.000 1.151 113 P CA 1.155 63.980 63.100 -0.457 0.000 0.828 113 P CB 0.632 32.053 31.700 -0.463 0.000 0.788 114 K N 1.116 121.383 120.400 -0.221 0.000 2.449 114 K HA 0.316 4.636 4.320 0.000 0.000 0.257 114 K C -0.028 176.328 176.600 -0.406 0.000 0.989 114 K CA -0.256 55.910 56.287 -0.202 0.000 0.916 114 K CB 1.686 34.206 32.500 0.033 0.000 1.136 114 K HN 0.175 nan 8.250 nan 0.000 0.439 115 R N 2.889 123.054 120.500 -0.558 0.000 2.246 115 R HA 0.356 4.696 4.340 0.000 0.000 0.332 115 R C -2.263 173.830 176.300 -0.344 0.000 0.974 115 R CA -1.875 53.797 56.100 -0.714 0.000 0.837 115 R CB 0.517 30.346 30.300 -0.785 0.000 1.145 115 R HN 0.203 nan 8.270 nan 0.000 0.467 116 P HA -0.014 nan 4.420 nan 0.000 0.268 116 P C -0.600 176.653 177.300 -0.078 0.000 1.204 116 P CA -0.245 62.716 63.100 -0.231 0.000 0.768 116 P CB 0.502 31.955 31.700 -0.411 0.000 0.842 117 N N 2.660 121.340 118.700 -0.033 0.000 2.807 117 N HA 0.095 4.836 4.740 0.000 0.000 0.259 117 N C -0.765 174.784 175.510 0.066 0.000 1.149 117 N CA -0.236 52.822 53.050 0.014 0.000 1.042 117 N CB -0.302 38.178 38.487 -0.011 0.000 1.367 117 N HN 0.203 nan 8.380 nan 0.000 0.516 118 K N 2.064 122.555 120.400 0.152 0.000 2.469 118 K HA 0.312 4.632 4.320 0.000 0.000 0.254 118 K C -2.048 174.649 176.600 0.162 0.000 0.939 118 K CA -1.865 54.525 56.287 0.171 0.000 0.812 118 K CB 2.392 35.050 32.500 0.263 0.000 1.301 118 K HN 0.106 nan 8.250 nan 0.000 0.433 119 P HA -0.151 nan 4.420 nan 0.000 0.223 119 P C 1.324 178.627 177.300 0.005 0.000 1.151 119 P CA 0.570 63.696 63.100 0.043 0.000 0.787 119 P CB 0.273 31.984 31.700 0.017 0.000 0.788 120 L N 0.031 121.223 121.223 -0.052 0.000 1.978 120 L HA -0.184 4.156 4.340 0.000 0.000 0.218 120 L C 2.290 179.008 176.870 -0.254 0.000 1.075 120 L CA 2.126 56.823 54.840 -0.238 0.000 0.767 120 L CB -1.765 40.011 42.059 -0.472 0.000 0.890 120 L HN -0.186 nan 8.230 nan 0.000 0.434 121 F N -0.436 119.547 119.950 0.055 0.000 2.206 121 F HA -0.095 4.432 4.527 0.000 0.000 0.298 121 F C 2.684 178.541 175.800 0.096 0.000 1.090 121 F CA 1.434 59.497 58.000 0.105 0.000 1.323 121 F CB -1.456 37.640 39.000 0.160 0.000 1.028 121 F HN 0.303 nan 8.300 nan 0.000 0.492 122 T N -1.854 112.819 114.554 0.199 0.000 2.951 122 T HA -0.004 4.346 4.350 0.000 0.000 0.268 122 T C 2.281 177.013 174.700 0.053 0.000 1.073 122 T CA 1.228 63.389 62.100 0.101 0.000 1.134 122 T CB -0.901 68.000 68.868 0.055 0.000 0.884 122 T HN 0.263 nan 8.240 nan 0.000 0.479 123 G N 1.727 110.548 108.800 0.034 0.000 2.414 123 G HA2 0.005 3.965 3.960 0.000 0.000 0.215 123 G HA3 0.005 3.965 3.960 0.000 0.000 0.215 123 G C 1.525 176.434 174.900 0.015 0.000 1.188 123 G CA 0.715 45.819 45.100 0.007 0.000 0.783 123 G HN 0.521 nan 8.290 nan 0.000 0.537 124 L N 0.305 121.539 121.223 0.018 0.000 2.013 124 L HA -0.167 4.173 4.340 0.000 0.000 0.212 124 L C 3.008 179.944 176.870 0.110 0.000 1.073 124 L CA 0.859 55.724 54.840 0.041 0.000 0.753 124 L CB -0.689 41.386 42.059 0.026 0.000 0.890 124 L HN 0.096 nan 8.230 nan 0.000 0.432 125 V N -0.643 119.353 119.914 0.136 0.000 2.343 125 V HA -0.279 3.841 4.120 0.000 0.000 0.247 125 V C 2.535 178.643 176.094 0.024 0.000 1.051 125 V CA 2.374 64.726 62.300 0.086 0.000 1.036 125 V CB -0.807 30.965 31.823 -0.085 0.000 0.654 125 V HN 0.519 nan 8.190 nan 0.000 0.451 126 T N -0.553 114.006 114.554 0.008 0.000 2.746 126 T HA -0.248 4.102 4.350 0.000 0.000 0.267 126 T C 1.908 176.625 174.700 0.029 0.000 1.039 126 T CA 1.575 63.676 62.100 0.001 0.000 1.142 126 T CB -0.265 68.600 68.868 -0.005 0.000 0.866 126 T HN 0.546 nan 8.240 nan 0.000 0.444 127 Q N 0.170 119.988 119.800 0.031 0.000 2.061 127 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 127 Q C 2.728 178.751 176.000 0.038 0.000 0.984 127 Q CA 1.721 57.533 55.803 0.016 0.000 0.846 127 Q CB -0.575 28.157 28.738 -0.010 0.000 0.902 127 Q HN 0.525 nan 8.270 nan 0.000 0.421 128 C N 0.542 119.901 119.300 0.099 0.000 2.446 128 C HA -0.133 4.327 4.460 0.000 0.000 0.277 128 C C 2.564 177.670 174.990 0.193 0.000 1.275 128 C CA 0.629 59.734 59.018 0.145 0.000 1.727 128 C CB -0.871 27.029 27.740 0.266 0.000 2.010 128 C HN 0.534 nan 8.230 nan 0.000 0.486 129 Q N 0.643 120.584 119.800 0.235 0.000 2.112 129 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 129 Q C 1.296 177.350 176.000 0.090 0.000 0.987 129 Q CA 1.209 57.111 55.803 0.164 0.000 0.858 129 Q CB -0.047 28.730 28.738 0.064 0.000 0.905 129 Q HN 0.567 nan 8.270 nan 0.000 0.420 133 I N 3.124 123.731 120.570 0.062 0.000 2.304 133 I HA 0.227 4.397 4.170 0.000 0.000 0.291 133 I C -2.185 173.977 176.117 0.076 0.000 1.018 133 I CA -1.598 59.716 61.300 0.023 0.000 1.260 133 I CB 1.466 39.442 38.000 -0.039 0.000 1.390 133 I HN -0.297 nan 8.210 nan 0.000 0.475 134 P HA 0.221 nan 4.420 nan 0.000 0.285 134 P C -1.029 176.308 177.300 0.062 0.000 1.259 134 P CA -0.140 63.034 63.100 0.123 0.000 0.794 134 P CB 0.513 32.270 31.700 0.095 0.000 0.940 135 F N 2.218 122.210 119.950 0.070 0.000 2.405 135 F HA 0.315 4.842 4.527 0.000 0.000 0.355 135 F C 0.925 176.803 175.800 0.129 0.000 1.121 135 F CA -0.838 57.223 58.000 0.101 0.000 1.112 135 F CB 0.856 39.916 39.000 0.100 0.000 1.126 135 F HN 0.006 nan 8.300 nan 0.000 0.481 136 L N 2.827 124.235 121.223 0.309 0.000 2.395 136 L HA 0.292 4.632 4.340 0.000 0.000 0.269 136 L C 1.558 178.626 176.870 0.329 0.000 1.133 136 L CA -0.103 54.887 54.840 0.251 0.000 0.812 136 L CB 0.858 43.004 42.059 0.144 0.000 1.125 136 L HN 0.872 nan 8.230 nan 0.000 0.452 137 G N 1.528 110.450 108.800 0.203 0.000 2.408 137 G HA2 -0.094 3.867 3.960 0.000 0.000 0.217 137 G HA3 -0.094 3.867 3.960 0.000 0.000 0.217 137 G C 0.437 175.465 174.900 0.213 0.000 1.150 137 G CA 0.459 45.672 45.100 0.187 0.000 0.776 137 G HN 0.768 nan 8.290 nan 0.000 0.542 141 P HA 0.062 nan 4.420 nan 0.000 0.231 141 P C -0.169 177.120 177.300 -0.018 0.000 1.168 141 P CA 0.987 64.067 63.100 -0.033 0.000 0.779 141 P CB 0.860 32.544 31.700 -0.026 0.000 0.844 142 E N 0.581 120.773 120.200 -0.013 0.000 2.212 142 E HA 0.397 4.747 4.350 0.000 0.000 0.268 142 E C -2.297 174.303 176.600 -0.000 0.000 0.902 142 E CA -2.448 53.949 56.400 -0.006 0.000 0.779 142 E CB 0.869 30.565 29.700 -0.006 0.000 1.172 142 E HN 0.022 nan 8.360 nan 0.000 0.409 147 D N 1.238 121.651 120.400 0.023 0.000 2.144 147 D HA -0.117 4.523 4.640 0.000 0.000 0.199 147 D C 1.951 178.228 176.300 -0.038 0.000 0.984 147 D CA 1.556 55.559 54.000 0.005 0.000 0.834 147 D CB 0.152 40.952 40.800 0.000 0.000 0.955 147 D HN 0.578 nan 8.370 nan 0.000 0.465 148 E N -0.041 120.114 120.200 -0.075 0.000 2.170 148 E HA 0.015 4.365 4.350 0.000 0.000 0.191 148 E C 2.353 178.841 176.600 -0.188 0.000 0.981 148 E CA 0.166 56.504 56.400 -0.103 0.000 0.830 148 E CB 0.170 29.814 29.700 -0.092 0.000 0.775 148 E HN 0.340 nan 8.360 nan 0.000 0.470 149 L N -0.379 120.640 121.223 -0.339 0.000 2.209 149 L HA -0.030 4.310 4.340 0.000 0.000 0.207 149 L C 0.164 176.608 176.870 -0.709 0.000 1.094 149 L CA 0.684 55.109 54.840 -0.693 0.000 0.790 149 L CB 0.090 41.392 42.059 -1.263 0.000 0.932 149 L HN 0.021 nan 8.230 nan 0.000 0.447 150 Y N -1.107 119.180 120.300 -0.022 0.000 2.331 150 Y HA 0.223 4.773 4.550 0.000 0.000 0.326 150 Y C 0.751 176.632 175.900 -0.031 0.000 1.020 150 Y CA -1.278 56.807 58.100 -0.025 0.000 1.136 150 Y CB 1.017 39.456 38.460 -0.035 0.000 1.157 150 Y HN -0.089 nan 8.280 nan 0.000 0.444 151 E N 1.945 122.211 120.200 0.110 0.000 2.358 151 E HA 0.042 4.392 4.350 0.000 0.000 0.195 151 E C -0.521 176.067 176.600 -0.021 0.000 1.010 151 E CA 0.546 56.969 56.400 0.039 0.000 0.856 151 E CB 0.548 30.274 29.700 0.043 0.000 0.795 151 E HN 0.369 nan 8.360 nan 0.000 0.504 152 L N -0.167 121.045 121.223 -0.019 0.000 2.505 152 L HA 0.348 4.688 4.340 0.000 0.000 0.259 152 L C -1.613 175.203 176.870 -0.089 0.000 0.952 152 L CA -0.861 53.900 54.840 -0.133 0.000 0.840 152 L CB 2.268 44.195 42.059 -0.220 0.000 1.358 152 L HN -0.345 nan 8.230 nan 0.000 0.409 153 V N 4.494 124.344 119.914 -0.107 0.000 2.604 153 V HA 0.632 4.752 4.120 0.000 0.000 0.305 153 V C -0.674 175.352 176.094 -0.113 0.000 1.043 153 V CA -0.729 61.508 62.300 -0.105 0.000 0.888 153 V CB 2.085 33.867 31.823 -0.068 0.000 0.995 153 V HN 0.533 nan 8.190 nan 0.000 0.429 154 V N 3.194 123.030 119.914 -0.130 0.000 2.398 154 V HA 0.344 4.464 4.120 0.000 0.000 0.286 154 V C -0.337 175.683 176.094 -0.123 0.000 1.026 154 V CA -0.464 61.762 62.300 -0.123 0.000 0.868 154 V CB 1.793 33.531 31.823 -0.142 0.000 0.982 154 V HN 0.995 nan 8.190 nan 0.000 0.443 155 D N 4.726 125.057 120.400 -0.115 0.000 2.456 155 D HA 0.464 5.104 4.640 0.000 0.000 0.219 155 D C 0.378 176.582 176.300 -0.160 0.000 1.126 155 D CA -0.256 53.662 54.000 -0.136 0.000 0.890 155 D CB 1.257 41.980 40.800 -0.128 0.000 1.025 155 D HN 0.600 nan 8.370 nan 0.000 0.511 156 A N 4.307 127.018 122.820 -0.181 0.000 2.827 156 A HA 0.312 4.632 4.320 0.000 0.000 0.300 156 A C 1.234 178.649 177.584 -0.283 0.000 1.237 156 A CA -0.428 51.495 52.037 -0.189 0.000 0.964 156 A CB -0.498 18.401 19.000 -0.167 0.000 1.143 156 A HN 0.658 nan 8.150 nan 0.000 0.554 157 I N -1.097 119.232 120.570 -0.401 0.000 2.272 157 I HA 0.098 4.268 4.170 0.000 0.000 0.235 157 I C -0.003 175.531 176.117 -0.973 0.000 1.071 157 I CA 0.972 61.807 61.300 -0.775 0.000 1.374 157 I CB -0.009 37.423 38.000 -0.948 0.000 1.121 157 I HN 0.316 nan 8.210 nan 0.000 0.420 158 F N 0.376 120.070 119.950 -0.426 0.000 2.495 158 F HA 0.597 5.124 4.527 0.000 0.000 0.327 158 F C 0.671 176.333 175.800 -0.231 0.000 1.103 158 F CA -1.304 56.395 58.000 -0.503 0.000 0.949 158 F CB 0.982 39.651 39.000 -0.551 0.000 1.142 158 F HN -0.127 nan 8.300 nan 0.000 0.457 159 G N 1.247 110.078 108.800 0.051 0.000 2.583 159 G HA2 0.327 4.287 3.960 0.000 0.000 0.280 159 G HA3 0.327 4.287 3.960 0.000 0.000 0.280 159 G C 0.562 175.561 174.900 0.165 0.000 1.376 159 G CA -0.565 44.605 45.100 0.117 0.000 1.043 159 G HN 0.579 nan 8.290 nan 0.000 0.538 160 F N 0.175 120.202 119.950 0.129 0.000 2.126 160 F HA -0.083 4.444 4.527 0.000 0.000 0.299 160 F C 2.335 178.228 175.800 0.155 0.000 1.096 160 F CA 1.315 59.392 58.000 0.129 0.000 1.255 160 F CB -1.010 38.047 39.000 0.094 0.000 0.997 160 F HN 0.258 nan 8.300 nan 0.000 0.479 161 S N -0.753 114.580 115.700 -0.612 0.000 2.906 161 S HA 0.156 4.626 4.470 0.000 0.000 0.234 161 S C -0.085 174.453 174.600 -0.103 0.000 0.973 161 S CA -0.584 57.394 58.200 -0.370 0.000 1.036 161 S CB -1.845 60.999 63.200 -0.593 0.000 0.798 161 S HN 0.270 nan 8.310 nan 0.000 0.498 162 F N 0.905 120.759 119.950 -0.162 0.000 2.425 162 F HA 0.551 5.078 4.527 0.000 0.000 0.331 162 F C 1.292 177.019 175.800 -0.123 0.000 1.085 162 F CA -0.706 57.187 58.000 -0.178 0.000 1.028 162 F CB 1.820 40.647 39.000 -0.289 0.000 1.177 162 F HN -0.017 nan 8.300 nan 0.000 0.487 163 K N 0.857 121.205 120.400 -0.087 0.000 2.585 163 K HA 0.245 4.565 4.320 0.000 0.000 0.210 163 K C 0.678 177.254 176.600 -0.040 0.000 1.294 163 K CA 0.136 56.391 56.287 -0.054 0.000 1.025 163 K CB 1.425 33.872 32.500 -0.088 0.000 1.076 163 K HN 0.869 nan 8.250 nan 0.000 0.613 164 G N 1.033 109.805 108.800 -0.047 0.000 2.449 164 G HA2 0.033 3.993 3.960 0.000 0.000 0.192 164 G HA3 0.033 3.993 3.960 0.000 0.000 0.192 164 G C -0.565 174.281 174.900 -0.090 0.000 1.776 164 G CA 0.033 45.102 45.100 -0.053 0.000 0.699 164 G HN 0.231 nan 8.290 nan 0.000 0.745 165 D N 0.055 120.442 120.400 -0.022 0.000 2.350 165 D HA 0.398 5.038 4.640 0.000 0.000 0.238 165 D C -0.176 176.162 176.300 0.064 0.000 0.989 165 D CA -0.861 53.148 54.000 0.015 0.000 0.921 165 D CB 1.792 42.605 40.800 0.021 0.000 1.297 165 D HN 0.137 nan 8.370 nan 0.000 0.490 166 V N 1.916 121.896 119.914 0.110 0.000 2.359 166 V HA 0.099 4.219 4.120 0.000 0.000 0.248 166 V C 1.123 177.381 176.094 0.274 0.000 1.091 166 V CA -0.024 62.419 62.300 0.239 0.000 1.103 166 V CB -1.444 30.589 31.823 0.351 0.000 1.176 166 V HN 0.311 nan 8.190 nan 0.000 0.488 167 R N 2.764 123.439 120.500 0.292 0.000 2.615 167 R HA 0.268 4.608 4.340 0.000 0.000 0.270 167 R C 0.466 176.918 176.300 0.254 0.000 1.081 167 R CA -0.685 55.554 56.100 0.231 0.000 1.154 167 R CB 0.743 31.166 30.300 0.206 0.000 1.063 167 R HN 0.563 nan 8.270 nan 0.000 0.519 168 E N 2.443 122.719 120.200 0.126 0.000 2.425 168 E HA -0.012 4.338 4.350 0.000 0.000 0.258 168 E C -1.549 174.962 176.600 -0.149 0.000 1.151 168 E CA -1.180 55.239 56.400 0.033 0.000 0.958 168 E CB 0.286 29.997 29.700 0.019 0.000 0.968 168 E HN 0.434 nan 8.360 nan 0.000 0.451 169 P HA 0.042 nan 4.420 nan 0.000 0.253 169 P C 0.544 177.671 177.300 -0.289 0.000 1.281 169 P CA 0.452 63.367 63.100 -0.308 0.000 0.792 169 P CB -0.048 31.474 31.700 -0.297 0.000 1.193 170 F N -0.835 119.200 119.950 0.141 0.000 2.416 170 F HA 0.004 4.531 4.527 0.000 0.000 0.296 170 F C 2.623 178.505 175.800 0.136 0.000 1.099 170 F CA 0.731 58.797 58.000 0.109 0.000 1.427 170 F CB -1.343 37.733 39.000 0.127 0.000 1.079 170 F HN 0.092 nan 8.300 nan 0.000 0.536 171 H N -0.238 118.974 119.070 0.238 0.000 2.321 171 H HA -0.165 4.391 4.556 0.000 0.000 0.300 171 H C 2.530 177.932 175.328 0.124 0.000 1.087 171 H CA 2.118 58.274 56.048 0.181 0.000 1.319 171 H CB -0.230 29.612 29.762 0.134 0.000 1.379 171 H HN 0.137 nan 8.280 nan 0.000 0.501 172 S N -0.610 115.129 115.700 0.065 0.000 2.383 172 S HA -0.089 4.382 4.470 0.000 0.000 0.227 172 S C 2.273 176.863 174.600 -0.017 0.000 1.026 172 S CA 1.144 59.350 58.200 0.009 0.000 0.981 172 S CB -0.474 62.767 63.200 0.069 0.000 0.818 172 S HN 0.501 nan 8.310 nan 0.000 0.472 173 I N 1.282 121.871 120.570 0.031 0.000 2.127 173 I HA -0.197 3.973 4.170 0.000 0.000 0.241 173 I C 2.372 178.504 176.117 0.024 0.000 1.075 173 I CA 1.432 62.764 61.300 0.052 0.000 1.334 173 I CB -0.344 37.742 38.000 0.144 0.000 1.040 173 I HN 0.327 nan 8.210 nan 0.000 0.405 174 L N -0.120 121.116 121.223 0.022 0.000 2.131 174 L HA -0.209 4.131 4.340 0.000 0.000 0.210 174 L C 2.747 179.597 176.870 -0.033 0.000 1.092 174 L CA 1.445 56.290 54.840 0.009 0.000 0.759 174 L CB -0.512 41.575 42.059 0.047 0.000 0.903 174 L HN 0.346 nan 8.230 nan 0.000 0.435 175 S N -0.336 115.298 115.700 -0.110 0.000 2.368 175 S HA -0.140 4.330 4.470 0.000 0.000 0.224 175 S C 1.970 176.550 174.600 -0.034 0.000 1.029 175 S CA 1.345 59.483 58.200 -0.104 0.000 0.988 175 S CB -0.253 62.838 63.200 -0.181 0.000 0.838 175 S HN 0.174 nan 8.310 nan 0.000 0.462 176 V N 1.833 121.733 119.914 -0.024 0.000 2.287 176 V HA -0.131 3.989 4.120 0.000 0.000 0.248 176 V C 2.594 178.690 176.094 0.004 0.000 1.053 176 V CA 1.725 64.022 62.300 -0.006 0.000 1.027 176 V CB -0.925 30.893 31.823 -0.008 0.000 0.646 176 V HN 0.392 nan 8.190 nan 0.000 0.447 177 L N 1.205 122.431 121.223 0.006 0.000 2.081 177 L HA -0.178 4.162 4.340 0.000 0.000 0.212 177 L C 2.690 179.576 176.870 0.027 0.000 1.080 177 L CA 2.442 57.291 54.840 0.014 0.000 0.754 177 L CB -1.025 41.041 42.059 0.012 0.000 0.893 177 L HN 0.599 nan 8.230 nan 0.000 0.433 178 S N -1.696 114.022 115.700 0.030 0.000 2.515 178 S HA -0.002 4.468 4.470 0.000 0.000 0.231 178 S C 1.775 176.397 174.600 0.036 0.000 0.987 178 S CA 0.594 58.821 58.200 0.046 0.000 0.936 178 S CB -0.530 62.702 63.200 0.053 0.000 0.766 178 S HN 0.380 nan 8.310 nan 0.000 0.528 179 G N 0.861 109.675 108.800 0.025 0.000 3.088 179 G HA2 0.379 4.339 3.960 0.000 0.000 0.217 179 G HA3 0.379 4.339 3.960 0.000 0.000 0.217 179 G C 0.323 175.236 174.900 0.021 0.000 1.159 179 G CA -0.515 44.598 45.100 0.022 0.000 0.760 179 G HN 0.447 nan 8.290 nan 0.000 0.550 180 L N 0.010 121.248 121.223 0.024 0.000 2.473 180 L HA 0.204 4.544 4.340 0.000 0.000 0.268 180 L C 1.657 178.542 176.870 0.024 0.000 1.215 180 L CA -0.171 54.682 54.840 0.023 0.000 0.823 180 L CB 0.861 42.934 42.059 0.023 0.000 1.099 180 L HN -0.042 nan 8.230 nan 0.000 0.483 181 T N 0.135 114.701 114.554 0.020 0.000 3.040 181 T HA 0.070 4.420 4.350 0.000 0.000 0.252 181 T C 0.450 175.162 174.700 0.020 0.000 1.064 181 T CA -0.037 62.075 62.100 0.021 0.000 1.110 181 T CB 0.299 69.176 68.868 0.016 0.000 0.921 181 T HN 0.457 nan 8.240 nan 0.000 0.480 182 V N 1.554 121.476 119.914 0.014 0.000 2.834 182 V HA 0.477 4.597 4.120 0.000 0.000 0.301 182 V C -2.523 173.565 176.094 -0.010 0.000 1.066 182 V CA -2.502 59.798 62.300 0.000 0.000 1.052 182 V CB 0.208 32.030 31.823 -0.003 0.000 1.021 182 V HN 0.005 nan 8.190 nan 0.000 0.480 183 P HA 0.394 nan 4.420 nan 0.000 0.271 183 P C -0.672 176.590 177.300 -0.063 0.000 1.218 183 P CA -0.029 63.050 63.100 -0.035 0.000 0.780 183 P CB 0.773 32.413 31.700 -0.099 0.000 0.901 184 I N 1.173 121.748 120.570 0.008 0.000 2.412 184 I HA 0.507 4.677 4.170 0.000 0.000 0.296 184 I C 0.244 176.391 176.117 0.050 0.000 0.987 184 I CA -0.940 60.360 61.300 -0.000 0.000 1.180 184 I CB 1.848 39.856 38.000 0.013 0.000 1.340 184 I HN 0.308 nan 8.210 nan 0.000 0.455 185 A N 4.504 127.330 122.820 0.010 0.000 2.304 185 A HA 0.713 5.033 4.320 0.000 0.000 0.314 185 A C -0.539 177.027 177.584 -0.031 0.000 1.187 185 A CA -0.380 51.683 52.037 0.044 0.000 0.810 185 A CB 0.936 19.965 19.000 0.049 0.000 1.183 185 A HN 0.613 nan 8.150 nan 0.000 0.487 186 S N 1.837 117.505 115.700 -0.053 0.000 2.475 186 S HA 0.554 5.024 4.470 0.000 0.000 0.298 186 S C -0.200 174.333 174.600 -0.111 0.000 1.119 186 S CA -0.321 57.809 58.200 -0.116 0.000 1.085 186 S CB 0.833 63.919 63.200 -0.189 0.000 1.028 186 S HN 0.586 nan 8.310 nan 0.000 0.489 187 I N 2.971 123.481 120.570 -0.100 0.000 2.304 187 I HA 0.176 4.346 4.170 0.000 0.000 0.291 187 I C 0.756 176.843 176.117 -0.050 0.000 1.018 187 I CA 0.271 61.530 61.300 -0.068 0.000 1.260 187 I CB 0.890 38.854 38.000 -0.060 0.000 1.390 187 I HN 0.739 nan 8.210 nan 0.000 0.475 188 D N 3.557 123.933 120.400 -0.040 0.000 3.671 188 D HA -0.238 4.402 4.640 0.000 0.000 0.204 188 D C -0.140 176.140 176.300 -0.033 0.000 1.267 188 D CA 1.753 55.750 54.000 -0.005 0.000 2.305 188 D CB -0.205 40.649 40.800 0.089 0.000 1.237 188 D HN 0.253 nan 8.370 nan 0.000 0.443 189 I N 0.233 120.778 120.570 -0.041 0.000 2.827 189 I HA 0.583 4.753 4.170 0.000 0.000 0.298 189 I C -1.909 174.094 176.117 -0.190 0.000 1.235 189 I CA -1.229 60.021 61.300 -0.083 0.000 1.021 189 I CB 1.017 39.059 38.000 0.070 0.000 1.259 189 I HN 0.226 nan 8.210 nan 0.000 0.427 190 P HA 0.426 4.846 4.420 0.000 0.000 0.269 190 P C -0.307 176.806 177.300 -0.312 0.000 1.252 190 P CA -0.008 62.737 63.100 -0.592 0.000 0.780 190 P CB 0.137 30.917 31.700 -1.533 0.000 0.829 191 S N 1.733 117.352 115.700 -0.135 0.000 2.558 191 S HA 0.321 4.791 4.470 0.000 0.000 0.293 191 S C 1.577 176.301 174.600 0.206 0.000 1.292 191 S CA 0.675 58.905 58.200 0.049 0.000 1.063 191 S CB 0.580 63.706 63.200 -0.123 0.000 0.831 191 S HN 0.937 nan 8.310 nan 0.000 0.499 192 G N 1.657 110.677 108.800 0.367 0.000 2.258 192 G HA2 -0.215 3.745 3.960 0.000 0.000 0.233 192 G HA3 -0.215 3.745 3.960 0.000 0.000 0.233 192 G C -0.123 175.040 174.900 0.439 0.000 1.006 192 G CA -0.280 45.045 45.100 0.375 0.000 0.620 192 G HN 0.568 nan 8.290 nan 0.000 0.511 193 W N 1.902 123.278 121.300 0.126 0.000 2.150 193 W HA 0.557 5.218 4.660 0.000 0.000 0.341 193 W C 0.578 177.162 176.519 0.107 0.000 1.276 193 W CA -0.625 56.785 57.345 0.107 0.000 1.238 193 W CB 0.103 29.635 29.460 0.119 0.000 1.128 193 W HN 0.287 nan 8.180 nan 0.000 0.581 194 D N 0.400 120.973 120.400 0.287 0.000 2.351 194 D HA 0.104 4.744 4.640 0.000 0.000 0.251 194 D C 0.849 177.310 176.300 0.268 0.000 1.137 194 D CA -0.152 53.974 54.000 0.211 0.000 0.879 194 D CB 1.298 42.169 40.800 0.118 0.000 1.181 194 D HN 0.114 nan 8.370 nan 0.000 0.448 195 V N 3.340 123.399 119.914 0.242 0.000 2.688 195 V HA -0.187 3.933 4.120 0.000 0.000 0.256 195 V C 1.643 177.887 176.094 0.251 0.000 1.084 195 V CA 1.828 64.284 62.300 0.259 0.000 1.103 195 V CB -0.743 31.229 31.823 0.249 0.000 0.688 195 V HN 0.666 nan 8.190 nan 0.000 0.480 196 E N -0.585 119.747 120.200 0.220 0.000 2.256 196 E HA -0.005 4.345 4.350 0.000 0.000 0.198 196 E C 1.926 178.680 176.600 0.258 0.000 0.908 196 E CA 0.195 56.723 56.400 0.212 0.000 0.915 196 E CB 0.112 29.906 29.700 0.158 0.000 0.890 196 E HN 0.309 nan 8.360 nan 0.000 0.484 197 K N 0.116 120.635 120.400 0.199 0.000 2.284 197 K HA 0.102 4.422 4.320 0.000 0.000 0.198 197 K C 0.745 177.305 176.600 -0.067 0.000 1.048 197 K CA 0.900 57.266 56.287 0.132 0.000 0.987 197 K CB 0.712 33.223 32.500 0.019 0.000 0.800 197 K HN 0.265 nan 8.250 nan 0.000 0.486 198 G N 0.491 109.326 108.800 0.058 0.000 2.578 198 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 198 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 198 G C -1.011 173.639 174.900 -0.416 0.000 1.176 198 G CA -0.133 44.915 45.100 -0.088 0.000 0.968 198 G HN 0.328 nan 8.290 nan 0.000 0.583 199 N N 0.262 118.393 118.700 -0.948 0.000 4.647 199 N HA 0.292 5.032 4.740 0.000 0.000 0.168 199 N C -2.020 173.043 175.510 -0.745 0.000 1.199 199 N CA -0.055 52.553 53.050 -0.738 0.000 0.960 199 N CB 1.188 39.364 38.487 -0.518 0.000 1.638 199 N HN 0.146 nan 8.380 nan 0.000 0.911 200 P HA -0.066 nan 4.420 nan 0.000 0.217 200 P C 1.042 178.254 177.300 -0.147 0.000 1.150 200 P CA 1.247 64.184 63.100 -0.272 0.000 0.832 200 P CB 0.211 31.795 31.700 -0.192 0.000 0.787 201 S N -1.802 113.829 115.700 -0.114 0.000 2.562 201 S HA 0.206 4.676 4.470 0.000 0.000 0.221 201 S C 1.296 175.910 174.600 0.024 0.000 0.975 201 S CA 0.108 58.289 58.200 -0.031 0.000 0.918 201 S CB -0.934 62.257 63.200 -0.016 0.000 0.772 201 S HN 0.168 nan 8.310 nan 0.000 0.531 202 G N 1.998 110.817 108.800 0.033 0.000 2.510 202 G HA2 0.586 4.546 3.960 0.000 0.000 0.280 202 G HA3 0.586 4.546 3.960 0.000 0.000 0.280 202 G C 0.181 175.282 174.900 0.336 0.000 1.386 202 G CA -1.081 44.147 45.100 0.212 0.000 1.047 202 G HN 0.574 nan 8.290 nan 0.000 0.527 203 I N -2.688 118.129 120.570 0.412 0.000 2.836 203 I HA 0.287 4.457 4.170 0.000 0.000 0.285 203 I C -0.527 175.844 176.117 0.424 0.000 1.174 203 I CA -0.209 61.269 61.300 0.297 0.000 1.405 203 I CB 0.655 38.744 38.000 0.149 0.000 1.385 203 I HN 0.090 nan 8.210 nan 0.000 0.594 204 Q N 4.812 124.773 119.800 0.269 0.000 2.700 204 Q HA 0.444 4.784 4.340 0.000 0.000 0.249 204 Q C -2.386 173.717 176.000 0.172 0.000 1.033 204 Q CA -1.659 54.312 55.803 0.281 0.000 0.804 204 Q CB 0.934 29.791 28.738 0.197 0.000 1.164 204 Q HN 0.553 nan 8.270 nan 0.000 0.500 205 P HA -0.001 nan 4.420 nan 0.000 0.268 205 P C 0.400 177.860 177.300 0.266 0.000 1.208 205 P CA 0.073 63.276 63.100 0.171 0.000 0.777 205 P CB 1.125 32.903 31.700 0.130 0.000 0.875 206 D N 0.348 120.913 120.400 0.275 0.000 2.301 206 D HA 0.031 4.671 4.640 0.000 0.000 0.206 206 D C -0.117 176.520 176.300 0.562 0.000 0.979 206 D CA 0.465 54.668 54.000 0.338 0.000 0.874 206 D CB 0.086 41.091 40.800 0.342 0.000 0.968 206 D HN 0.133 nan 8.370 nan 0.000 0.510 207 L N 0.848 122.379 121.223 0.512 0.000 2.385 207 L HA 0.558 4.898 4.340 0.000 0.000 0.273 207 L C -1.917 175.052 176.870 0.166 0.000 0.990 207 L CA -1.076 54.036 54.840 0.452 0.000 0.821 207 L CB 1.780 44.082 42.059 0.405 0.000 1.279 207 L HN -0.106 nan 8.230 nan 0.000 0.412 208 L N 6.006 127.171 121.223 -0.097 0.000 2.362 208 L HA 0.662 5.002 4.340 0.000 0.000 0.275 208 L C -1.221 175.598 176.870 -0.084 0.000 0.998 208 L CA -0.160 54.472 54.840 -0.348 0.000 0.820 208 L CB 1.633 43.039 42.059 -1.088 0.000 1.270 208 L HN 0.605 nan 8.230 nan 0.000 0.415 209 I N 4.166 124.707 120.570 -0.048 0.000 2.371 209 I HA 0.319 4.489 4.170 0.000 0.000 0.282 209 I C -0.030 176.093 176.117 0.009 0.000 1.031 209 I CA -0.173 61.146 61.300 0.032 0.000 1.180 209 I CB 1.160 39.154 38.000 -0.010 0.000 1.336 209 I HN 0.550 nan 8.210 nan 0.000 0.467 210 S N 6.831 122.568 115.700 0.062 0.000 2.548 210 S HA 0.494 4.964 4.470 0.000 0.000 0.277 210 S C -0.063 174.510 174.600 -0.044 0.000 1.315 210 S CA -0.470 57.734 58.200 0.006 0.000 1.050 210 S CB 0.719 63.946 63.200 0.044 0.000 0.918 210 S HN 0.367 nan 8.310 nan 0.000 0.497 211 L N 3.200 124.384 121.223 -0.064 0.000 2.282 211 L HA 0.408 4.748 4.340 0.000 0.000 0.288 211 L C 1.060 177.831 176.870 -0.165 0.000 1.033 211 L CA -0.405 54.383 54.840 -0.087 0.000 0.807 211 L CB 0.998 43.057 42.059 -0.000 0.000 1.209 211 L HN 0.863 nan 8.230 nan 0.000 0.423 212 T N 0.994 115.387 114.554 -0.267 0.000 13.398 212 T HA -0.274 4.076 4.350 0.000 0.000 0.418 212 T C 0.078 174.627 174.700 -0.252 0.000 1.446 212 T CA 1.316 63.224 62.100 -0.321 0.000 2.363 212 T CB -0.840 67.885 68.868 -0.238 0.000 2.794 212 T HN 0.930 nan 8.240 nan 0.000 0.571 213 A N 1.484 124.161 122.820 -0.239 0.000 2.609 213 A HA 0.740 5.060 4.320 0.000 0.000 0.291 213 A C -3.276 174.155 177.584 -0.256 0.000 1.096 213 A CA -1.470 50.421 52.037 -0.244 0.000 0.684 213 A CB 1.363 20.230 19.000 -0.221 0.000 1.282 213 A HN 0.261 nan 8.150 nan 0.000 0.412 214 P HA 0.376 nan 4.420 nan 0.000 0.269 214 P C -0.724 176.405 177.300 -0.285 0.000 1.209 214 P CA 0.066 62.933 63.100 -0.388 0.000 0.776 214 P CB 0.450 31.620 31.700 -0.883 0.000 0.876 215 K N 2.025 122.356 120.400 -0.114 0.000 2.106 215 K HA 0.293 4.613 4.320 0.000 0.000 0.246 215 K C 1.394 178.113 176.600 0.199 0.000 0.987 215 K CA -0.570 55.735 56.287 0.029 0.000 0.904 215 K CB 0.348 32.887 32.500 0.065 0.000 1.071 215 K HN 0.112 nan 8.250 nan 0.000 0.453 216 K N 0.544 121.087 120.400 0.237 0.000 2.063 216 K HA -0.135 4.185 4.320 0.000 0.000 0.208 216 K C 1.685 178.462 176.600 0.295 0.000 1.048 216 K CA 1.913 58.369 56.287 0.282 0.000 0.928 216 K CB -0.479 32.136 32.500 0.193 0.000 0.713 216 K HN 0.741 nan 8.250 nan 0.000 0.442 217 S N 1.298 117.192 115.700 0.325 0.000 2.380 217 S HA -0.223 4.247 4.470 0.000 0.000 0.229 217 S C 2.206 177.100 174.600 0.490 0.000 1.043 217 S CA 1.399 59.879 58.200 0.468 0.000 1.038 217 S CB -0.614 62.891 63.200 0.509 0.000 0.872 217 S HN 0.353 nan 8.310 nan 0.000 0.456 218 A N 2.165 125.200 122.820 0.357 0.000 2.148 218 A HA -0.146 4.174 4.320 0.000 0.000 0.222 218 A C 2.425 180.252 177.584 0.405 0.000 1.161 218 A CA 2.133 54.352 52.037 0.303 0.000 0.662 218 A CB -1.649 17.445 19.000 0.157 0.000 0.799 218 A HN 0.818 nan 8.150 nan 0.000 0.466 219 T N -2.767 111.938 114.554 0.253 0.000 2.821 219 T HA -0.178 4.172 4.350 0.000 0.000 0.267 219 T C 1.452 176.125 174.700 -0.044 0.000 1.046 219 T CA 1.692 63.774 62.100 -0.030 0.000 1.139 219 T CB -0.665 68.008 68.868 -0.325 0.000 0.871 219 T HN 0.738 nan 8.240 nan 0.000 0.454 220 H N -0.103 119.124 119.070 0.262 0.000 2.547 220 H HA 0.347 4.903 4.556 0.000 0.000 0.266 220 H C 0.266 175.802 175.328 0.347 0.000 0.988 220 H CA -0.498 55.662 56.048 0.186 0.000 1.147 220 H CB -0.348 29.413 29.762 -0.002 0.000 1.365 220 H HN 0.358 nan 8.280 nan 0.000 0.589 221 F N 2.668 122.857 119.950 0.398 0.000 2.578 221 F HA -0.000 4.527 4.527 0.000 0.000 0.376 221 F C 1.028 176.952 175.800 0.207 0.000 1.085 221 F CA 0.249 58.449 58.000 0.335 0.000 1.260 221 F CB 0.793 39.856 39.000 0.106 0.000 1.095 221 F HN 0.032 nan 8.300 nan 0.000 0.573 222 T N 2.138 116.329 114.554 -0.605 0.000 3.231 222 T HA 0.403 4.753 4.350 0.000 0.000 0.292 222 T C 0.587 174.849 174.700 -0.730 0.000 1.001 222 T CA 0.004 61.795 62.100 -0.516 0.000 0.920 222 T CB -0.536 68.234 68.868 -0.164 0.000 1.140 222 T HN 0.729 nan 8.240 nan 0.000 0.525 223 G N 0.989 108.866 108.800 -1.539 0.000 2.562 223 G HA2 0.413 4.373 3.960 0.000 0.000 0.275 223 G HA3 0.413 4.373 3.960 0.000 0.000 0.275 223 G C 0.700 175.391 174.900 -0.349 0.000 1.196 223 G CA -0.990 43.706 45.100 -0.672 0.000 0.908 223 G HN 0.295 nan 8.290 nan 0.000 0.524 224 R N -1.024 119.370 120.500 -0.176 0.000 2.120 224 R HA -0.039 4.301 4.340 0.000 0.000 0.234 224 R C -0.319 175.821 176.300 -0.268 0.000 1.123 224 R CA 1.026 56.916 56.100 -0.351 0.000 0.975 224 R CB -0.106 29.754 30.300 -0.733 0.000 0.866 224 R HN 0.511 nan 8.270 nan 0.000 0.446 225 Y N -0.727 119.788 120.300 0.358 0.000 2.361 225 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 225 Y C -0.568 175.573 175.900 0.401 0.000 0.965 225 Y CA -1.064 57.230 58.100 0.323 0.000 1.091 225 Y CB 1.466 40.109 38.460 0.305 0.000 1.182 225 Y HN -0.038 nan 8.280 nan 0.000 0.450 226 H N 3.698 122.917 119.070 0.247 0.000 2.906 226 H HA 0.440 4.996 4.556 0.000 0.000 0.324 226 H C -1.756 173.542 175.328 -0.051 0.000 0.973 226 H CA -0.657 55.396 56.048 0.008 0.000 1.321 226 H CB 0.854 30.586 29.762 -0.050 0.000 1.535 226 H HN 0.766 nan 8.280 nan 0.000 0.518 227 Y N 3.311 123.660 120.300 0.081 0.000 2.487 227 Y HA 0.272 4.822 4.550 0.000 0.000 0.337 227 Y C -0.662 175.172 175.900 -0.110 0.000 1.076 227 Y CA -1.089 56.976 58.100 -0.057 0.000 1.115 227 Y CB 1.922 40.363 38.460 -0.031 0.000 1.235 227 Y HN 0.482 nan 8.280 nan 0.000 0.468 228 L N 1.922 123.172 121.223 0.045 0.000 2.313 228 L HA 0.894 5.234 4.340 0.000 0.000 0.283 228 L C -0.300 176.647 176.870 0.128 0.000 1.013 228 L CA 0.104 54.931 54.840 -0.022 0.000 0.816 228 L CB 1.011 42.974 42.059 -0.161 0.000 1.236 228 L HN 0.687 nan 8.230 nan 0.000 0.419 229 G N 1.703 110.540 108.800 0.062 0.000 3.022 229 G HA2 0.543 4.503 3.960 0.000 0.000 0.284 229 G HA3 0.543 4.503 3.960 0.000 0.000 0.284 229 G C 0.018 174.828 174.900 -0.149 0.000 1.375 229 G CA -0.511 44.610 45.100 0.036 0.000 0.902 229 G HN 1.383 nan 8.290 nan 0.000 0.538 230 G N -0.817 107.808 108.800 -0.292 0.000 2.326 230 G HA2 -0.226 3.734 3.960 0.000 0.000 0.286 230 G HA3 -0.226 3.734 3.960 0.000 0.000 0.286 230 G C 0.464 174.626 174.900 -1.230 0.000 1.096 230 G CA 0.556 45.127 45.100 -0.881 0.000 1.003 230 G HN 0.782 nan 8.290 nan 0.000 0.503 231 R N 0.145 120.190 120.500 -0.759 0.000 3.206 231 R HA 0.397 4.737 4.340 0.000 0.000 0.209 231 R C 0.534 176.566 176.300 -0.446 0.000 1.632 231 R CA 0.231 55.873 56.100 -0.763 0.000 1.234 231 R CB -0.739 28.846 30.300 -1.191 0.000 1.270 231 R HN 0.825 nan 8.270 nan 0.000 0.665 232 F N -0.339 119.452 119.950 -0.264 0.000 2.895 232 F HA 0.248 4.775 4.527 0.000 0.000 0.334 232 F C -1.051 174.563 175.800 -0.310 0.000 1.252 232 F CA -1.110 56.706 58.000 -0.307 0.000 1.056 232 F CB -0.421 38.311 39.000 -0.447 0.000 1.311 232 F HN -0.202 nan 8.300 nan 0.000 0.506 233 V N 3.072 122.899 119.914 -0.144 0.000 2.372 233 V HA 0.332 4.452 4.120 0.000 0.000 0.261 233 V C -1.919 174.146 176.094 -0.049 0.000 1.055 233 V CA -1.660 60.572 62.300 -0.113 0.000 0.930 233 V CB 0.349 32.086 31.823 -0.143 0.000 1.031 233 V HN 0.002 nan 8.190 nan 0.000 0.479 234 P HA -0.007 nan 4.420 nan 0.000 0.259 234 P C -1.684 175.642 177.300 0.043 0.000 1.163 234 P CA -0.637 62.474 63.100 0.018 0.000 0.760 234 P CB 0.141 31.778 31.700 -0.106 0.000 0.762 235 P HA -0.197 nan 4.420 nan 0.000 0.221 235 P C 0.968 178.319 177.300 0.084 0.000 1.145 235 P CA 1.374 64.510 63.100 0.060 0.000 0.795 235 P CB -0.036 31.696 31.700 0.053 0.000 0.775 236 A N 0.357 123.258 122.820 0.135 0.000 1.832 236 A HA -0.151 4.169 4.320 0.000 0.000 0.214 236 A C 2.240 179.930 177.584 0.177 0.000 1.200 236 A CA 1.337 53.468 52.037 0.158 0.000 0.610 236 A CB -1.671 17.456 19.000 0.212 0.000 0.842 236 A HN 0.127 nan 8.150 nan 0.000 0.444 237 L N 0.364 121.734 121.223 0.245 0.000 2.034 237 L HA -0.295 4.045 4.340 0.000 0.000 0.217 237 L C 2.515 179.519 176.870 0.223 0.000 1.077 237 L CA 2.881 57.872 54.840 0.251 0.000 0.769 237 L CB -0.650 41.466 42.059 0.095 0.000 0.890 237 L HN 0.706 nan 8.230 nan 0.000 0.435 238 E N -0.558 119.707 120.200 0.110 0.000 2.070 238 E HA -0.350 4.000 4.350 0.000 0.000 0.197 238 E C 2.293 178.954 176.600 0.101 0.000 1.004 238 E CA 2.018 58.465 56.400 0.078 0.000 0.805 238 E CB -0.280 29.432 29.700 0.021 0.000 0.744 238 E HN 0.546 nan 8.360 nan 0.000 0.451 239 K N 0.902 121.350 120.400 0.079 0.000 2.025 239 K HA -0.221 4.099 4.320 0.000 0.000 0.207 239 K C 2.332 178.952 176.600 0.033 0.000 1.049 239 K CA 1.752 58.068 56.287 0.048 0.000 0.933 239 K CB -0.172 32.350 32.500 0.036 0.000 0.714 239 K HN 0.020 nan 8.250 nan 0.000 0.438 240 K N -0.456 119.960 120.400 0.027 0.000 2.173 240 K HA -0.202 4.118 4.320 0.000 0.000 0.207 240 K C 0.560 176.996 176.600 -0.273 0.000 1.046 240 K CA 1.724 57.940 56.287 -0.120 0.000 0.929 240 K CB -0.082 32.331 32.500 -0.144 0.000 0.720 240 K HN 0.316 nan 8.250 nan 0.000 0.453 241 Y N 0.434 120.747 120.300 0.021 0.000 2.681 241 Y HA 0.221 4.771 4.550 0.000 0.000 0.267 241 Y C -0.268 175.633 175.900 0.002 0.000 1.166 241 Y CA -0.475 57.633 58.100 0.012 0.000 1.209 241 Y CB 0.525 38.989 38.460 0.007 0.000 1.161 241 Y HN 0.084 nan 8.280 nan 0.000 0.534 242 Q N 0.017 119.879 119.800 0.104 0.000 2.437 242 Q HA -0.265 4.075 4.340 0.000 0.000 0.274 242 Q C 0.953 176.984 176.000 0.052 0.000 1.165 242 Q CA 0.555 56.393 55.803 0.058 0.000 0.925 242 Q CB -1.560 27.205 28.738 0.044 0.000 1.327 242 Q HN 0.669 nan 8.270 nan 0.000 0.505 243 L N -1.017 120.237 121.223 0.053 0.000 2.265 243 L HA -0.148 4.192 4.340 0.000 0.000 0.215 243 L C 0.737 177.587 176.870 -0.033 0.000 1.117 243 L CA 1.241 56.084 54.840 0.005 0.000 0.782 243 L CB -0.412 41.630 42.059 -0.029 0.000 0.914 243 L HN 0.490 nan 8.230 nan 0.000 0.441 244 N N -0.110 118.569 118.700 -0.035 0.000 2.716 244 N HA -0.184 4.556 4.740 0.000 0.000 0.250 244 N C -0.440 174.993 175.510 -0.127 0.000 1.033 244 N CA 0.178 53.190 53.050 -0.065 0.000 0.727 244 N CB -1.242 37.219 38.487 -0.043 0.000 0.950 244 N HN 0.244 nan 8.380 nan 0.000 0.541 245 L N 0.503 121.635 121.223 -0.152 0.000 2.499 245 L HA 0.188 4.528 4.340 0.000 0.000 0.273 245 L C -1.068 175.604 176.870 -0.331 0.000 1.195 245 L CA -1.223 53.464 54.840 -0.255 0.000 0.882 245 L CB -0.126 41.802 42.059 -0.217 0.000 1.133 245 L HN 0.081 nan 8.230 nan 0.000 0.483 246 P HA 0.055 nan 4.420 nan 0.000 0.274 246 P C -0.638 176.321 177.300 -0.569 0.000 1.260 246 P CA -0.546 62.181 63.100 -0.622 0.000 0.793 246 P CB 0.506 31.537 31.700 -1.115 0.000 1.048 247 S N 0.098 115.543 115.700 -0.425 0.000 2.416 247 S HA 0.169 4.639 4.470 0.000 0.000 0.302 247 S C -0.284 174.195 174.600 -0.201 0.000 1.120 247 S CA -0.129 57.941 58.200 -0.218 0.000 1.067 247 S CB -1.324 61.815 63.200 -0.102 0.000 1.057 247 S HN 0.186 nan 8.310 nan 0.000 0.518 248 Y N 4.498 124.703 120.300 -0.158 0.000 2.802 248 Y HA 0.045 4.595 4.550 0.000 0.000 0.333 248 Y C -1.439 174.481 175.900 0.033 0.000 1.244 248 Y CA -1.458 56.638 58.100 -0.007 0.000 1.558 248 Y CB -0.335 38.108 38.460 -0.028 0.000 1.233 248 Y HN 0.434 nan 8.280 nan 0.000 0.547 249 P HA -0.014 nan 4.420 nan 0.000 0.271 249 P C 0.170 177.530 177.300 0.100 0.000 1.220 249 P CA 0.294 63.479 63.100 0.142 0.000 0.768 249 P CB 1.053 32.831 31.700 0.129 0.000 0.848 250 D N 3.023 123.462 120.400 0.065 0.000 4.187 250 D HA -0.363 4.277 4.640 0.000 0.000 0.202 250 D C 0.700 177.016 176.300 0.028 0.000 0.687 250 D CA 2.696 56.719 54.000 0.039 0.000 1.000 250 D CB -2.169 38.647 40.800 0.028 0.000 0.446 250 D HN 0.451 nan 8.370 nan 0.000 0.398 251 T N -3.434 111.130 114.554 0.017 0.000 3.145 251 T HA 0.229 4.579 4.350 0.000 0.000 0.255 251 T C 0.123 174.814 174.700 -0.015 0.000 1.039 251 T CA -0.354 61.744 62.100 -0.003 0.000 0.928 251 T CB 0.038 68.904 68.868 -0.004 0.000 1.029 251 T HN 0.370 nan 8.240 nan 0.000 0.554 252 E N 1.355 121.562 120.200 0.011 0.000 2.313 252 E HA 0.202 4.552 4.350 0.000 0.000 0.276 252 E C 0.950 177.509 176.600 -0.067 0.000 1.031 252 E CA -0.372 56.040 56.400 0.019 0.000 0.857 252 E CB 1.288 31.054 29.700 0.109 0.000 1.040 252 E HN 0.566 nan 8.360 nan 0.000 0.408 253 C N 1.444 120.689 119.300 -0.090 0.000 2.693 253 C HA 0.448 4.908 4.460 0.000 0.000 0.286 253 C C 0.612 175.576 174.990 -0.042 0.000 1.277 253 C CA -0.663 58.228 59.018 -0.212 0.000 1.705 253 C CB -1.440 26.201 27.740 -0.164 0.000 1.879 253 C HN 0.347 nan 8.230 nan 0.000 0.607 254 V N -2.820 117.199 119.914 0.175 0.000 3.012 254 V HA 0.665 4.785 4.120 0.000 0.000 0.307 254 V C -1.498 174.854 176.094 0.430 0.000 1.166 254 V CA -0.788 61.721 62.300 0.348 0.000 0.974 254 V CB 1.698 33.655 31.823 0.223 0.000 1.040 254 V HN 0.299 nan 8.190 nan 0.000 0.428 255 Y N 2.854 123.267 120.300 0.189 0.000 2.361 255 Y HA 0.683 5.233 4.550 0.000 0.000 0.337 255 Y C 0.119 175.904 175.900 -0.192 0.000 0.965 255 Y CA -0.806 57.260 58.100 -0.056 0.000 1.091 255 Y CB 1.933 40.189 38.460 -0.339 0.000 1.182 255 Y HN 0.968 nan 8.280 nan 0.000 0.450 256 R N 6.958 126.968 120.500 -0.817 0.000 2.242 256 R HA 0.396 4.736 4.340 0.000 0.000 0.334 256 R C -0.954 174.923 176.300 -0.705 0.000 1.071 256 R CA -0.156 55.335 56.100 -1.014 0.000 0.922 256 R CB 0.075 29.719 30.300 -1.094 0.000 1.023 256 R HN 0.831 nan 8.270 nan 0.000 0.458 257 L N 2.480 123.461 121.223 -0.403 0.000 2.464 257 L HA 0.211 4.551 4.340 0.000 0.000 0.224 257 L C 0.701 177.498 176.870 -0.121 0.000 1.219 257 L CA -0.442 54.286 54.840 -0.188 0.000 0.831 257 L CB 0.339 42.226 42.059 -0.286 0.000 1.284 257 L HN 0.603 nan 8.230 nan 0.000 0.522 258 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 258 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 258 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 258 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481