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_C 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 0.000 177.593 177.584 0.015 0.000 1.274 26 A CA 0.000 52.039 52.037 0.004 0.000 0.836 26 A CB 0.000 19.014 19.000 0.024 0.000 0.831 27 V N 1.748 121.681 119.914 0.032 0.000 2.686 27 V HA 0.413 4.534 4.120 0.000 0.000 0.295 27 V C 0.742 176.927 176.094 0.152 0.000 1.055 27 V CA 0.125 62.440 62.300 0.024 0.000 1.050 27 V CB 1.116 32.897 31.823 -0.069 0.000 0.984 27 V HN 1.032 nan 8.190 nan 0.000 0.482 28 K N 4.987 125.447 120.400 0.100 0.000 2.180 28 K HA 0.200 4.521 4.320 0.000 0.000 0.251 28 K C -1.352 175.411 176.600 0.271 0.000 1.014 28 K CA -0.067 56.323 56.287 0.171 0.000 0.913 28 K CB 0.451 33.002 32.500 0.084 0.000 1.008 28 K HN 0.723 nan 8.250 nan 0.000 0.490 29 Y N 2.992 123.291 120.300 -0.001 0.000 2.338 29 Y HA 0.252 4.802 4.550 0.000 0.000 0.328 29 Y C -0.244 175.659 175.900 0.005 0.000 0.965 29 Y CA -1.184 56.920 58.100 0.006 0.000 1.208 29 Y CB 1.217 39.692 38.460 0.025 0.000 1.132 29 Y HN 0.304 nan 8.280 nan 0.000 0.469 30 L N 3.300 124.553 121.223 0.050 0.000 2.461 30 L HA 0.133 4.474 4.340 0.000 0.000 0.272 30 L C 0.863 177.774 176.870 0.067 0.000 1.197 30 L CA -0.127 54.726 54.840 0.021 0.000 0.836 30 L CB 0.645 42.649 42.059 -0.091 0.000 1.105 30 L HN 0.641 nan 8.230 nan 0.000 0.477 31 S N 1.532 117.277 115.700 0.075 0.000 2.624 31 S HA 0.020 4.491 4.470 0.000 0.000 0.263 31 S C 0.709 175.364 174.600 0.091 0.000 1.287 31 S CA -0.310 57.946 58.200 0.094 0.000 0.990 31 S CB 1.284 64.540 63.200 0.093 0.000 0.950 31 S HN 0.741 nan 8.310 nan 0.000 0.561 32 Q N 0.211 120.088 119.800 0.128 0.000 2.224 32 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 32 Q C 1.889 177.991 176.000 0.169 0.000 0.970 32 Q CA 1.897 57.808 55.803 0.180 0.000 0.865 32 Q CB -0.222 28.630 28.738 0.190 0.000 0.922 32 Q HN 0.964 nan 8.270 nan 0.000 0.445 33 E N -0.113 120.161 120.200 0.124 0.000 2.051 33 E HA -0.175 4.175 4.350 0.000 0.000 0.189 33 E C 1.577 178.240 176.600 0.105 0.000 0.979 33 E CA 1.090 57.561 56.400 0.119 0.000 0.803 33 E CB -0.267 29.495 29.700 0.104 0.000 0.761 33 E HN 0.411 nan 8.360 nan 0.000 0.451 34 E N 1.525 121.773 120.200 0.080 0.000 2.033 34 E HA -0.274 4.076 4.350 0.000 0.000 0.199 34 E C 2.344 178.879 176.600 -0.108 0.000 1.011 34 E CA 1.262 57.681 56.400 0.032 0.000 0.815 34 E CB -0.415 29.304 29.700 0.033 0.000 0.755 34 E HN 0.420 nan 8.360 nan 0.000 0.451 35 A N 1.283 124.027 122.820 -0.126 0.000 1.958 35 A HA -0.325 3.996 4.320 0.000 0.000 0.221 35 A C 2.115 179.642 177.584 -0.095 0.000 1.178 35 A CA 2.078 53.954 52.037 -0.268 0.000 0.642 35 A CB -0.601 18.137 19.000 -0.436 0.000 0.816 35 A HN 0.204 nan 8.150 nan 0.000 0.453 36 Q N -1.260 118.628 119.800 0.146 0.000 2.311 36 Q HA 0.157 4.497 4.340 0.000 0.000 0.203 36 Q C 2.241 178.346 176.000 0.175 0.000 0.954 36 Q CA 1.044 57.013 55.803 0.276 0.000 0.885 36 Q CB -0.274 28.621 28.738 0.262 0.000 0.963 36 Q HN 0.708 nan 8.270 nan 0.000 0.471 37 A N -0.427 122.455 122.820 0.103 0.000 1.832 37 A HA -0.119 4.201 4.320 0.000 0.000 0.214 37 A C 2.154 179.786 177.584 0.081 0.000 1.204 37 A CA 1.232 53.349 52.037 0.132 0.000 0.606 37 A CB -0.955 18.171 19.000 0.211 0.000 0.849 37 A HN 0.196 nan 8.150 nan 0.000 0.445 38 V N 0.876 120.691 119.914 -0.166 0.000 2.250 38 V HA -0.391 3.729 4.120 0.000 0.000 0.253 38 V C 2.239 178.320 176.094 -0.022 0.000 1.065 38 V CA 2.797 64.956 62.300 -0.235 0.000 1.039 38 V CB -1.123 30.434 31.823 -0.443 0.000 0.647 38 V HN 0.614 nan 8.190 nan 0.000 0.446 39 D N -1.255 119.179 120.400 0.058 0.000 2.117 39 D HA -0.183 4.457 4.640 0.000 0.000 0.197 39 D C 2.286 178.804 176.300 0.364 0.000 0.987 39 D CA 1.212 55.359 54.000 0.245 0.000 0.829 39 D CB -0.221 40.840 40.800 0.435 0.000 0.961 39 D HN 0.361 nan 8.370 nan 0.000 0.460 40 Q N 0.721 120.700 119.800 0.298 0.000 2.084 40 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 40 Q C 1.839 178.004 176.000 0.274 0.000 0.978 40 Q CA 1.297 57.281 55.803 0.301 0.000 0.844 40 Q CB -0.023 28.845 28.738 0.215 0.000 0.898 40 Q HN 0.432 nan 8.270 nan 0.000 0.426 41 E N 0.306 120.646 120.200 0.234 0.000 2.035 41 E HA -0.223 4.128 4.350 0.000 0.000 0.204 41 E C 2.297 179.066 176.600 0.283 0.000 1.025 41 E CA 1.582 58.143 56.400 0.269 0.000 0.835 41 E CB -0.330 29.563 29.700 0.321 0.000 0.764 41 E HN 0.330 nan 8.360 nan 0.000 0.457 42 L N -0.217 121.090 121.223 0.141 0.000 2.089 42 L HA -0.233 4.107 4.340 0.000 0.000 0.213 42 L C 2.264 179.095 176.870 -0.065 0.000 1.079 42 L CA 1.276 56.117 54.840 0.002 0.000 0.758 42 L CB -0.352 41.480 42.059 -0.378 0.000 0.891 42 L HN 0.121 nan 8.230 nan 0.000 0.433 43 F N -1.202 118.875 119.950 0.212 0.000 2.754 43 F HA 0.026 4.553 4.527 0.000 0.000 0.297 43 F C 1.735 177.610 175.800 0.125 0.000 1.122 43 F CA 0.447 58.542 58.000 0.159 0.000 1.400 43 F CB -0.223 38.845 39.000 0.113 0.000 1.117 43 F HN 0.112 nan 8.300 nan 0.000 0.587 44 N N -0.785 118.070 118.700 0.257 0.000 3.046 44 N HA 0.033 4.773 4.740 0.000 0.000 0.240 44 N C 1.247 176.820 175.510 0.106 0.000 1.017 44 N CA 0.010 53.163 53.050 0.172 0.000 1.126 44 N CB 0.067 38.654 38.487 0.167 0.000 1.642 44 N HN -0.135 nan 8.380 nan 0.000 0.548 45 E N 0.727 120.993 120.200 0.109 0.000 1.963 45 E HA -0.184 4.166 4.350 0.000 0.000 0.215 45 E C 1.134 177.714 176.600 -0.033 0.000 0.993 45 E CA 1.714 58.118 56.400 0.008 0.000 0.880 45 E CB -0.314 29.382 29.700 -0.007 0.000 0.811 45 E HN 0.324 nan 8.360 nan 0.000 0.539 46 Y N 0.563 120.843 120.300 -0.033 0.000 2.556 46 Y HA -0.170 4.380 4.550 0.001 0.000 0.290 46 Y C 0.779 176.482 175.900 -0.329 0.000 1.149 46 Y CA 1.024 59.017 58.100 -0.179 0.000 1.329 46 Y CB -0.055 38.322 38.460 -0.139 0.000 0.975 46 Y HN 0.098 nan 8.280 nan 0.000 0.561 47 Q N -1.847 117.947 119.800 -0.011 0.000 2.481 47 Q HA -0.235 4.106 4.340 0.000 0.000 0.272 47 Q C -0.869 175.083 176.000 -0.080 0.000 1.157 47 Q CA 0.642 56.428 55.803 -0.027 0.000 0.935 47 Q CB -2.394 26.311 28.738 -0.054 0.000 1.338 47 Q HN 0.404 nan 8.270 nan 0.000 0.494 48 F N 1.046 120.986 119.950 -0.016 0.000 2.578 48 F HA 0.076 4.603 4.527 0.000 0.000 0.376 48 F C 1.647 177.472 175.800 0.042 0.000 1.085 48 F CA 0.664 58.606 58.000 -0.096 0.000 1.260 48 F CB 0.469 39.268 39.000 -0.335 0.000 1.095 48 F HN 0.049 nan 8.300 nan 0.000 0.573 49 S N 2.108 117.966 115.700 0.263 0.000 2.645 49 S HA 0.306 4.776 4.470 0.000 0.000 0.266 49 S C 0.892 175.710 174.600 0.363 0.000 1.258 49 S CA -0.849 57.517 58.200 0.277 0.000 0.990 49 S CB 1.307 64.590 63.200 0.139 0.000 0.967 49 S HN 0.369 nan 8.310 nan 0.000 0.556 50 V N 1.479 121.566 119.914 0.289 0.000 2.307 50 V HA -0.123 3.997 4.120 0.000 0.000 0.245 50 V C 2.201 178.340 176.094 0.075 0.000 1.045 50 V CA 2.265 64.689 62.300 0.207 0.000 1.024 50 V CB -1.340 30.442 31.823 -0.068 0.000 0.651 50 V HN 0.886 nan 8.190 nan 0.000 0.449 51 D N -0.218 120.188 120.400 0.010 0.000 2.170 51 D HA -0.265 4.375 4.640 0.000 0.000 0.193 51 D C 2.259 178.545 176.300 -0.023 0.000 1.004 51 D CA 1.724 55.706 54.000 -0.028 0.000 0.860 51 D CB -0.210 40.578 40.800 -0.019 0.000 0.931 51 D HN 0.522 nan 8.370 nan 0.000 0.448 52 Q N -0.499 119.297 119.800 -0.005 0.000 2.020 52 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 52 Q C 0.945 176.836 176.000 -0.181 0.000 0.974 52 Q CA 0.486 56.260 55.803 -0.050 0.000 0.829 52 Q CB 0.093 28.839 28.738 0.013 0.000 0.894 52 Q HN 0.275 nan 8.270 nan 0.000 0.433 56 L N 0.900 122.109 121.223 -0.024 0.000 2.093 56 L HA 0.110 4.450 4.340 0.000 0.000 0.208 56 L C 2.442 179.360 176.870 0.080 0.000 1.085 56 L CA 1.410 56.268 54.840 0.030 0.000 0.755 56 L CB -0.439 41.690 42.059 0.117 0.000 0.904 56 L HN 0.280 nan 8.230 nan 0.000 0.435 57 A N 0.568 123.473 122.820 0.142 0.000 1.858 57 A HA -0.150 4.171 4.320 0.000 0.000 0.216 57 A C 2.425 180.026 177.584 0.028 0.000 1.190 57 A CA 1.851 53.972 52.037 0.140 0.000 0.617 57 A CB -1.415 17.683 19.000 0.162 0.000 0.827 57 A HN 0.420 nan 8.150 nan 0.000 0.443 58 G N -0.265 108.538 108.800 0.004 0.000 2.440 58 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 58 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 58 G C 1.496 176.337 174.900 -0.098 0.000 1.154 58 G CA 1.335 46.420 45.100 -0.026 0.000 0.767 58 G HN 0.562 nan 8.290 nan 0.000 0.552 59 L N 0.709 121.806 121.223 -0.211 0.000 2.093 59 L HA 0.104 4.444 4.340 0.000 0.000 0.208 59 L C 2.783 179.555 176.870 -0.163 0.000 1.085 59 L CA 2.375 56.961 54.840 -0.423 0.000 0.755 59 L CB -0.700 41.059 42.059 -0.499 0.000 0.904 59 L HN 0.195 nan 8.230 nan 0.000 0.435 60 S N -1.585 114.057 115.700 -0.098 0.000 2.368 60 S HA -0.194 4.276 4.470 0.000 0.000 0.224 60 S C 2.138 176.707 174.600 -0.052 0.000 1.029 60 S CA 1.360 59.527 58.200 -0.055 0.000 0.988 60 S CB -0.589 62.584 63.200 -0.045 0.000 0.838 60 S HN 0.709 nan 8.310 nan 0.000 0.462 61 C N 1.611 120.877 119.300 -0.056 0.000 2.413 61 C HA -0.010 4.450 4.460 0.000 0.000 0.276 61 C C 3.050 177.994 174.990 -0.077 0.000 1.236 61 C CA 0.692 59.668 59.018 -0.070 0.000 1.735 61 C CB -1.681 26.020 27.740 -0.064 0.000 2.031 61 C HN 0.714 nan 8.230 nan 0.000 0.474 62 A N 0.042 122.829 122.820 -0.056 0.000 1.940 62 A HA -0.201 4.119 4.320 0.000 0.000 0.219 62 A C 2.172 179.858 177.584 0.171 0.000 1.176 62 A CA 2.593 54.629 52.037 -0.003 0.000 0.631 62 A CB -1.006 17.941 19.000 -0.089 0.000 0.814 62 A HN 0.604 nan 8.150 nan 0.000 0.446 63 T N -0.074 114.581 114.554 0.168 0.000 2.812 63 T HA 0.091 4.441 4.350 0.000 0.000 0.264 63 T C 2.260 176.881 174.700 -0.132 0.000 1.042 63 T CA 1.321 63.475 62.100 0.089 0.000 1.140 63 T CB -0.391 68.500 68.868 0.039 0.000 0.870 63 T HN 0.589 nan 8.240 nan 0.000 0.445 64 A N 1.136 123.821 122.820 -0.225 0.000 1.902 64 A HA -0.027 4.293 4.320 0.000 0.000 0.217 64 A C 2.250 179.516 177.584 -0.531 0.000 1.181 64 A CA 1.240 52.937 52.037 -0.567 0.000 0.623 64 A CB -0.804 17.892 19.000 -0.507 0.000 0.818 64 A HN 0.502 nan 8.150 nan 0.000 0.443 65 I N -0.365 120.050 120.570 -0.260 0.000 2.286 65 I HA -0.258 3.912 4.170 0.000 0.000 0.248 65 I C 2.818 178.890 176.117 -0.075 0.000 1.115 65 I CA 1.103 62.322 61.300 -0.135 0.000 1.392 65 I CB -0.126 37.793 38.000 -0.135 0.000 1.065 65 I HN 0.348 nan 8.210 nan 0.000 0.418 66 A N 0.057 122.855 122.820 -0.036 0.000 2.067 66 A HA -0.119 4.202 4.320 0.000 0.000 0.217 66 A C 2.258 179.806 177.584 -0.061 0.000 1.156 66 A CA 1.067 53.161 52.037 0.096 0.000 0.683 66 A CB -0.252 18.829 19.000 0.135 0.000 0.808 66 A HN 0.283 nan 8.150 nan 0.000 0.455 67 K N -0.352 119.925 120.400 -0.205 0.000 2.076 67 K HA 0.063 4.383 4.320 0.000 0.000 0.204 67 K C 2.284 178.699 176.600 -0.308 0.000 1.051 67 K CA 1.005 57.159 56.287 -0.220 0.000 0.949 67 K CB -0.195 32.177 32.500 -0.213 0.000 0.726 67 K HN 0.399 nan 8.250 nan 0.000 0.443 68 A N 0.501 122.981 122.820 -0.567 0.000 1.930 68 A HA -0.074 4.246 4.320 0.000 0.000 0.215 68 A C 0.480 177.516 177.584 -0.914 0.000 1.176 68 A CA 0.966 52.407 52.037 -0.994 0.000 0.632 68 A CB -0.167 17.901 19.000 -1.552 0.000 0.819 68 A HN 0.307 nan 8.150 nan 0.000 0.445 69 Y N 0.342 120.560 120.300 -0.137 0.000 2.562 69 Y HA 0.315 4.865 4.550 0.000 0.000 0.363 69 Y C -2.604 173.362 175.900 0.110 0.000 0.991 69 Y CA -2.825 55.282 58.100 0.012 0.000 1.121 69 Y CB 0.483 38.975 38.460 0.053 0.000 1.159 69 Y HN 0.161 nan 8.280 nan 0.000 0.651 70 P HA 0.111 nan 4.420 nan 0.000 0.271 70 P C -2.205 175.124 177.300 0.049 0.000 1.216 70 P CA -1.503 61.654 63.100 0.094 0.000 0.776 70 P CB 1.404 33.110 31.700 0.010 0.000 0.881 71 P HA -0.205 nan 4.420 nan 0.000 0.216 71 P C 1.664 178.911 177.300 -0.088 0.000 1.150 71 P CA 2.200 65.176 63.100 -0.206 0.000 0.843 71 P CB -0.537 30.950 31.700 -0.354 0.000 0.787 72 T N -3.209 111.312 114.554 -0.056 0.000 2.833 72 T HA -0.091 4.259 4.350 0.000 0.000 0.269 72 T C 1.232 175.931 174.700 -0.001 0.000 1.054 72 T CA 0.952 63.035 62.100 -0.029 0.000 1.135 72 T CB -1.117 67.737 68.868 -0.024 0.000 0.869 72 T HN 0.244 nan 8.240 nan 0.000 0.466 76 K N 1.601 122.002 120.400 0.002 0.000 2.202 76 K HA 0.632 4.952 4.320 0.000 0.000 0.264 76 K C -0.716 175.875 176.600 -0.015 0.000 1.010 76 K CA 0.208 56.491 56.287 -0.005 0.000 0.940 76 K CB 1.317 33.816 32.500 -0.001 0.000 0.983 76 K HN 0.298 nan 8.250 nan 0.000 0.475 77 S N 2.714 118.403 115.700 -0.019 0.000 2.776 77 S HA 0.336 4.806 4.470 0.000 0.000 0.284 77 S C -2.455 172.130 174.600 -0.025 0.000 1.160 77 S CA -1.378 56.802 58.200 -0.033 0.000 1.051 77 S CB 0.676 63.857 63.200 -0.033 0.000 1.037 77 S HN 0.438 nan 8.310 nan 0.000 0.485 78 P HA 0.435 nan 4.420 nan 0.000 0.272 78 P C -2.977 174.306 177.300 -0.028 0.000 1.223 78 P CA -1.354 61.718 63.100 -0.047 0.000 0.784 78 P CB -0.333 31.352 31.700 -0.024 0.000 0.923 79 P HA 0.146 nan 4.420 nan 0.000 0.278 79 P C -0.161 177.222 177.300 0.137 0.000 1.238 79 P CA -0.118 62.996 63.100 0.023 0.000 0.794 79 P CB 0.341 32.035 31.700 -0.009 0.000 0.955 80 T N -0.818 113.820 114.554 0.141 0.000 2.907 80 T HA 0.668 5.018 4.350 0.000 0.000 0.284 80 T C -0.364 174.455 174.700 0.199 0.000 1.004 80 T CA -0.658 61.550 62.100 0.180 0.000 1.063 80 T CB 0.631 69.597 68.868 0.163 0.000 0.992 80 T HN 0.146 nan 8.240 nan 0.000 0.483 81 V N 2.644 122.656 119.914 0.164 0.000 2.817 81 V HA 0.495 4.616 4.120 0.000 0.000 0.303 81 V C -1.111 174.906 176.094 -0.129 0.000 1.151 81 V CA -0.994 61.317 62.300 0.018 0.000 0.929 81 V CB 1.847 33.634 31.823 -0.060 0.000 1.030 81 V HN 0.994 nan 8.190 nan 0.000 0.427 82 L N 5.791 126.843 121.223 -0.285 0.000 2.287 82 L HA 0.790 5.130 4.340 0.000 0.000 0.287 82 L C -0.676 176.013 176.870 -0.301 0.000 1.022 82 L CA 0.011 54.542 54.840 -0.515 0.000 0.814 82 L CB 1.640 43.199 42.059 -0.833 0.000 1.217 82 L HN 0.471 nan 8.230 nan 0.000 0.420 83 V N 7.003 126.756 119.914 -0.268 0.000 2.384 83 V HA 0.449 4.569 4.120 0.000 0.000 0.287 83 V C 0.079 176.068 176.094 -0.175 0.000 1.020 83 V CA -0.398 61.775 62.300 -0.212 0.000 0.850 83 V CB 1.382 33.069 31.823 -0.225 0.000 0.987 83 V HN 0.606 nan 8.190 nan 0.000 0.436 84 I N 4.469 124.961 120.570 -0.130 0.000 2.330 84 I HA 0.378 4.548 4.170 0.000 0.000 0.289 84 I C -0.317 175.732 176.117 -0.113 0.000 1.001 84 I CA -0.071 61.197 61.300 -0.054 0.000 1.193 84 I CB 1.138 39.140 38.000 0.003 0.000 1.345 84 I HN 0.537 nan 8.210 nan 0.000 0.461 85 C N 5.338 124.572 119.300 -0.110 0.000 2.303 85 C HA 0.643 5.103 4.460 0.000 0.000 0.326 85 C C 1.217 176.179 174.990 -0.045 0.000 1.285 85 C CA -0.641 58.275 59.018 -0.170 0.000 1.675 85 C CB 0.340 27.831 27.740 -0.414 0.000 2.289 85 C HN 0.937 nan 8.230 nan 0.000 0.512 86 G N 3.321 111.990 108.800 -0.218 0.000 2.516 86 G HA2 0.398 4.358 3.960 0.000 0.000 0.276 86 G HA3 0.398 4.358 3.960 0.000 0.000 0.276 86 G C -1.364 173.502 174.900 -0.057 0.000 1.390 86 G CA -0.353 44.525 45.100 -0.370 0.000 1.050 86 G HN 0.524 nan 8.290 nan 0.000 0.519 87 P HA 0.186 nan 4.420 nan 0.000 0.257 87 P C 0.849 178.096 177.300 -0.088 0.000 1.241 87 P CA 0.701 63.800 63.100 -0.002 0.000 0.816 87 P CB 0.875 32.636 31.700 0.103 0.000 1.150 88 G N 0.193 108.963 108.800 -0.050 0.000 3.247 88 G HA2 0.147 4.107 3.960 0.000 0.000 0.163 88 G HA3 0.147 4.107 3.960 0.000 0.000 0.163 88 G C 0.814 175.787 174.900 0.122 0.000 1.206 88 G CA -0.125 44.974 45.100 -0.001 0.000 0.918 88 G HN -0.096 nan 8.290 nan 0.000 0.625 89 N N 0.517 119.329 118.700 0.188 0.000 2.171 89 N HA -0.104 4.636 4.740 0.000 0.000 0.184 89 N C 1.872 177.467 175.510 0.143 0.000 1.021 89 N CA 0.590 53.779 53.050 0.232 0.000 0.854 89 N CB -0.346 38.237 38.487 0.161 0.000 0.994 89 N HN 0.457 nan 8.380 nan 0.000 0.426 90 N N 0.949 119.690 118.700 0.067 0.000 2.149 90 N HA -0.120 4.620 4.740 0.000 0.000 0.188 90 N C 1.723 177.209 175.510 -0.039 0.000 1.019 90 N CA 1.277 54.331 53.050 0.007 0.000 0.857 90 N CB -0.131 38.328 38.487 -0.046 0.000 0.997 90 N HN 0.233 nan 8.380 nan 0.000 0.426 91 G N 0.024 108.799 108.800 -0.043 0.000 2.418 91 G HA2 -0.193 3.768 3.960 0.000 0.000 0.217 91 G HA3 -0.193 3.768 3.960 0.000 0.000 0.217 91 G C 1.514 176.378 174.900 -0.059 0.000 1.158 91 G CA 1.085 46.130 45.100 -0.091 0.000 0.771 91 G HN 0.447 nan 8.290 nan 0.000 0.545 92 G N 0.887 109.779 108.800 0.154 0.000 2.421 92 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 92 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 92 G C 1.456 176.360 174.900 0.005 0.000 1.171 92 G CA 1.293 46.481 45.100 0.147 0.000 0.775 92 G HN 0.325 nan 8.290 nan 0.000 0.543 93 D N 0.768 121.177 120.400 0.015 0.000 2.133 93 D HA -0.104 4.536 4.640 0.000 0.000 0.195 93 D C 2.612 178.880 176.300 -0.054 0.000 0.997 93 D CA 1.402 55.397 54.000 -0.008 0.000 0.840 93 D CB -0.784 40.023 40.800 0.012 0.000 0.947 93 D HN 0.333 nan 8.370 nan 0.000 0.452 94 G N 0.620 109.363 108.800 -0.095 0.000 2.402 94 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 94 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 94 G C 1.829 176.631 174.900 -0.164 0.000 1.162 94 G CA 0.364 45.379 45.100 -0.143 0.000 0.777 94 G HN 0.256 nan 8.290 nan 0.000 0.539 95 L N 0.248 121.365 121.223 -0.177 0.000 2.012 95 L HA -0.128 4.212 4.340 0.000 0.000 0.210 95 L C 2.998 179.810 176.870 -0.096 0.000 1.073 95 L CA 0.710 55.460 54.840 -0.150 0.000 0.748 95 L CB -0.741 41.249 42.059 -0.116 0.000 0.891 95 L HN 0.085 nan 8.230 nan 0.000 0.431 96 V N -0.764 119.115 119.914 -0.059 0.000 2.295 96 V HA -0.369 3.751 4.120 0.000 0.000 0.246 96 V C 2.702 178.815 176.094 0.032 0.000 1.049 96 V CA 1.951 64.251 62.300 -0.000 0.000 1.024 96 V CB -0.576 31.267 31.823 0.033 0.000 0.648 96 V HN 0.690 nan 8.190 nan 0.000 0.447 97 C N 0.488 119.773 119.300 -0.025 0.000 2.398 97 C HA -0.234 4.226 4.460 0.000 0.000 0.276 97 C C 3.099 178.025 174.990 -0.107 0.000 1.222 97 C CA 1.225 60.207 59.018 -0.060 0.000 1.746 97 C CB -1.313 26.370 27.740 -0.095 0.000 2.039 97 C HN 0.603 nan 8.230 nan 0.000 0.470 98 A N 0.790 123.527 122.820 -0.137 0.000 1.883 98 A HA -0.241 4.079 4.320 0.000 0.000 0.217 98 A C 2.308 179.798 177.584 -0.156 0.000 1.186 98 A CA 2.118 54.057 52.037 -0.164 0.000 0.624 98 A CB -0.858 18.020 19.000 -0.202 0.000 0.822 98 A HN 0.818 nan 8.150 nan 0.000 0.444 99 R N -1.467 118.935 120.500 -0.164 0.000 2.081 99 R HA -0.173 4.167 4.340 0.000 0.000 0.235 99 R C 2.029 178.137 176.300 -0.321 0.000 1.131 99 R CA 1.784 57.753 56.100 -0.218 0.000 0.960 99 R CB -0.601 29.564 30.300 -0.225 0.000 0.856 99 R HN 0.657 nan 8.270 nan 0.000 0.436 100 H N 0.512 119.414 119.070 -0.281 0.000 2.423 100 H HA -0.044 4.513 4.556 0.000 0.000 0.297 100 H C 2.204 177.131 175.328 -0.668 0.000 1.075 100 H CA 1.527 57.264 56.048 -0.519 0.000 1.342 100 H CB 0.050 29.469 29.762 -0.571 0.000 1.395 100 H HN 0.258 nan 8.280 nan 0.000 0.530 101 L N 0.645 121.700 121.223 -0.280 0.000 2.046 101 L HA -0.208 4.132 4.340 0.000 0.000 0.208 101 L C 2.709 179.611 176.870 0.054 0.000 1.077 101 L CA 1.275 56.031 54.840 -0.140 0.000 0.747 101 L CB -0.269 41.673 42.059 -0.196 0.000 0.896 101 L HN 0.147 nan 8.230 nan 0.000 0.432 102 K N 0.615 120.999 120.400 -0.027 0.000 2.032 102 K HA -0.200 4.121 4.320 0.000 0.000 0.209 102 K C 2.031 178.651 176.600 0.034 0.000 1.048 102 K CA 1.507 57.806 56.287 0.020 0.000 0.927 102 K CB -0.170 32.311 32.500 -0.031 0.000 0.712 102 K HN 0.191 nan 8.250 nan 0.000 0.441 103 L N 0.080 121.272 121.223 -0.052 0.000 2.275 103 L HA -0.091 4.249 4.340 0.000 0.000 0.215 103 L C 1.359 178.357 176.870 0.214 0.000 1.119 103 L CA 0.332 55.181 54.840 0.015 0.000 0.790 103 L CB -0.209 41.816 42.059 -0.057 0.000 0.919 103 L HN 0.151 nan 8.230 nan 0.000 0.443 104 F N 0.224 120.254 119.950 0.134 0.000 2.804 104 F HA 0.261 4.789 4.527 0.000 0.000 0.303 104 F C 1.762 177.624 175.800 0.104 0.000 1.154 104 F CA 0.050 58.141 58.000 0.151 0.000 1.401 104 F CB -0.880 38.263 39.000 0.238 0.000 1.106 104 F HN 0.159 nan 8.300 nan 0.000 0.568 105 G N -0.629 108.307 108.800 0.228 0.000 2.132 105 G HA2 -0.294 3.666 3.960 0.000 0.000 0.228 105 G HA3 -0.294 3.666 3.960 0.000 0.000 0.228 105 G C -0.165 174.692 174.900 -0.072 0.000 1.000 105 G CA -0.471 44.658 45.100 0.048 0.000 0.693 105 G HN 0.347 nan 8.290 nan 0.000 0.515 106 Y N -0.758 119.583 120.300 0.069 0.000 2.488 106 Y HA 0.636 5.187 4.550 0.000 0.000 0.325 106 Y C 0.872 176.785 175.900 0.023 0.000 1.204 106 Y CA -0.624 57.504 58.100 0.046 0.000 1.229 106 Y CB 1.407 39.894 38.460 0.044 0.000 1.274 106 Y HN 0.096 nan 8.280 nan 0.000 0.493 107 Q N 4.405 124.322 119.800 0.195 0.000 2.626 107 Q HA 0.330 4.670 4.340 0.000 0.000 0.239 107 Q C -2.753 173.310 176.000 0.105 0.000 1.101 107 Q CA -2.252 53.620 55.803 0.116 0.000 0.918 107 Q CB 0.622 29.411 28.738 0.086 0.000 1.151 107 Q HN 0.295 nan 8.270 nan 0.000 0.531 108 P HA 0.284 nan 4.420 nan 0.000 0.279 108 P C -0.884 176.386 177.300 -0.049 0.000 1.252 108 P CA -0.278 62.810 63.100 -0.019 0.000 0.811 108 P CB 1.785 33.436 31.700 -0.081 0.000 1.035 109 T N 1.363 115.845 114.554 -0.120 0.000 2.933 109 T HA 0.595 4.945 4.350 0.000 0.000 0.305 109 T C -0.153 174.382 174.700 -0.274 0.000 1.092 109 T CA -0.301 61.709 62.100 -0.150 0.000 1.008 109 T CB 0.808 69.623 68.868 -0.089 0.000 1.102 109 T HN 0.211 nan 8.240 nan 0.000 0.469 110 I N 2.087 122.451 120.570 -0.342 0.000 2.646 110 I HA 0.523 4.693 4.170 0.000 0.000 0.299 110 I C -1.459 174.573 176.117 -0.141 0.000 1.036 110 I CA -1.123 59.935 61.300 -0.403 0.000 1.074 110 I CB 2.000 39.458 38.000 -0.904 0.000 1.258 110 I HN 0.572 nan 8.210 nan 0.000 0.430 111 Y N 5.978 126.180 120.300 -0.164 0.000 2.326 111 Y HA 0.412 4.962 4.550 0.000 0.000 0.329 111 Y C -1.635 174.352 175.900 0.145 0.000 0.973 111 Y CA -1.023 57.080 58.100 0.005 0.000 1.162 111 Y CB 0.992 39.434 38.460 -0.030 0.000 1.147 111 Y HN 0.425 nan 8.280 nan 0.000 0.456 112 Y N 10.439 130.516 120.300 -0.371 0.000 2.662 112 Y HA 0.436 4.986 4.550 0.000 0.000 0.358 112 Y C -2.140 173.557 175.900 -0.338 0.000 1.041 112 Y CA -3.393 54.581 58.100 -0.209 0.000 1.184 112 Y CB 0.798 39.356 38.460 0.162 0.000 1.114 112 Y HN 0.458 nan 8.280 nan 0.000 0.650 113 P HA -0.065 nan 4.420 nan 0.000 0.216 113 P C -0.274 176.851 177.300 -0.291 0.000 1.153 113 P CA 1.133 63.958 63.100 -0.459 0.000 0.844 113 P CB 0.636 32.054 31.700 -0.469 0.000 0.787 114 K N 1.154 121.425 120.400 -0.215 0.000 2.449 114 K HA 0.314 4.634 4.320 0.000 0.000 0.257 114 K C -0.014 176.344 176.600 -0.404 0.000 0.989 114 K CA -0.252 55.916 56.287 -0.199 0.000 0.916 114 K CB 1.642 34.161 32.500 0.032 0.000 1.136 114 K HN 0.176 nan 8.250 nan 0.000 0.439 115 R N 2.927 123.091 120.500 -0.559 0.000 2.246 115 R HA 0.348 4.688 4.340 0.000 0.000 0.332 115 R C -2.258 173.835 176.300 -0.346 0.000 0.974 115 R CA -1.870 53.802 56.100 -0.713 0.000 0.837 115 R CB 0.483 30.317 30.300 -0.775 0.000 1.145 115 R HN 0.206 nan 8.270 nan 0.000 0.467 116 P HA -0.017 nan 4.420 nan 0.000 0.268 116 P C -0.575 176.676 177.300 -0.081 0.000 1.204 116 P CA -0.237 62.720 63.100 -0.238 0.000 0.768 116 P CB 0.501 31.947 31.700 -0.424 0.000 0.842 117 N N 2.661 121.340 118.700 -0.035 0.000 2.807 117 N HA 0.088 4.829 4.740 0.000 0.000 0.259 117 N C -0.754 174.796 175.510 0.066 0.000 1.149 117 N CA -0.214 52.844 53.050 0.014 0.000 1.042 117 N CB -0.320 38.160 38.487 -0.011 0.000 1.367 117 N HN 0.204 nan 8.380 nan 0.000 0.516 118 K N 1.995 122.487 120.400 0.153 0.000 2.469 118 K HA 0.311 4.632 4.320 0.000 0.000 0.254 118 K C -2.033 174.667 176.600 0.166 0.000 0.939 118 K CA -1.872 54.519 56.287 0.174 0.000 0.812 118 K CB 2.387 35.047 32.500 0.267 0.000 1.301 118 K HN 0.101 nan 8.250 nan 0.000 0.433 119 P HA -0.153 nan 4.420 nan 0.000 0.223 119 P C 1.329 178.633 177.300 0.008 0.000 1.151 119 P CA 0.583 63.710 63.100 0.045 0.000 0.787 119 P CB 0.272 31.983 31.700 0.019 0.000 0.788 120 L N 0.041 121.234 121.223 -0.050 0.000 1.978 120 L HA -0.185 4.155 4.340 0.000 0.000 0.218 120 L C 2.301 179.021 176.870 -0.250 0.000 1.075 120 L CA 2.123 56.819 54.840 -0.239 0.000 0.767 120 L CB -1.770 40.001 42.059 -0.480 0.000 0.890 120 L HN -0.187 nan 8.230 nan 0.000 0.434 121 F N -0.463 119.520 119.950 0.056 0.000 2.206 121 F HA -0.100 4.428 4.527 0.000 0.000 0.298 121 F C 2.678 178.537 175.800 0.099 0.000 1.090 121 F CA 1.438 59.502 58.000 0.107 0.000 1.323 121 F CB -1.414 37.682 39.000 0.159 0.000 1.028 121 F HN 0.311 nan 8.300 nan 0.000 0.492 122 T N -1.871 112.804 114.554 0.202 0.000 2.951 122 T HA 0.018 4.368 4.350 0.000 0.000 0.268 122 T C 2.280 177.012 174.700 0.054 0.000 1.073 122 T CA 1.184 63.346 62.100 0.104 0.000 1.134 122 T CB -0.852 68.050 68.868 0.056 0.000 0.884 122 T HN 0.255 nan 8.240 nan 0.000 0.479 123 G N 1.780 110.601 108.800 0.035 0.000 2.414 123 G HA2 0.001 3.961 3.960 0.000 0.000 0.215 123 G HA3 0.001 3.961 3.960 0.000 0.000 0.215 123 G C 1.519 176.429 174.900 0.017 0.000 1.188 123 G CA 0.728 45.832 45.100 0.008 0.000 0.783 123 G HN 0.520 nan 8.290 nan 0.000 0.537 124 L N 0.303 121.537 121.223 0.019 0.000 2.021 124 L HA -0.169 4.171 4.340 0.000 0.000 0.215 124 L C 3.005 179.942 176.870 0.113 0.000 1.074 124 L CA 0.845 55.710 54.840 0.042 0.000 0.760 124 L CB -0.670 41.405 42.059 0.026 0.000 0.889 124 L HN 0.098 nan 8.230 nan 0.000 0.433 125 V N -0.691 119.308 119.914 0.140 0.000 2.343 125 V HA -0.275 3.845 4.120 0.000 0.000 0.247 125 V C 2.529 178.642 176.094 0.032 0.000 1.051 125 V CA 2.363 64.721 62.300 0.098 0.000 1.036 125 V CB -0.778 31.001 31.823 -0.073 0.000 0.654 125 V HN 0.514 nan 8.190 nan 0.000 0.451 126 T N -0.550 114.011 114.554 0.012 0.000 2.746 126 T HA -0.246 4.104 4.350 0.000 0.000 0.267 126 T C 1.910 176.629 174.700 0.030 0.000 1.039 126 T CA 1.564 63.665 62.100 0.003 0.000 1.142 126 T CB -0.257 68.609 68.868 -0.004 0.000 0.866 126 T HN 0.545 nan 8.240 nan 0.000 0.444 127 Q N 0.144 119.963 119.800 0.033 0.000 2.061 127 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 127 Q C 2.727 178.749 176.000 0.037 0.000 0.984 127 Q CA 1.668 57.481 55.803 0.016 0.000 0.846 127 Q CB -0.555 28.177 28.738 -0.010 0.000 0.902 127 Q HN 0.525 nan 8.270 nan 0.000 0.421 128 C N 0.565 119.924 119.300 0.099 0.000 2.446 128 C HA -0.138 4.322 4.460 0.000 0.000 0.277 128 C C 2.564 177.669 174.990 0.192 0.000 1.275 128 C CA 0.663 59.767 59.018 0.144 0.000 1.727 128 C CB -0.874 27.023 27.740 0.262 0.000 2.010 128 C HN 0.537 nan 8.230 nan 0.000 0.486 129 Q N 0.600 120.541 119.800 0.235 0.000 2.112 129 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 129 Q C 1.292 177.346 176.000 0.091 0.000 0.987 129 Q CA 1.194 57.097 55.803 0.166 0.000 0.858 129 Q CB -0.033 28.744 28.738 0.064 0.000 0.905 129 Q HN 0.568 nan 8.270 nan 0.000 0.420 133 I N 2.922 123.531 120.570 0.064 0.000 2.315 133 I HA 0.248 4.418 4.170 0.000 0.000 0.291 133 I C -2.207 173.962 176.117 0.086 0.000 1.006 133 I CA -1.638 59.679 61.300 0.028 0.000 1.265 133 I CB 1.641 39.618 38.000 -0.037 0.000 1.387 133 I HN -0.288 nan 8.210 nan 0.000 0.475 134 P HA 0.255 nan 4.420 nan 0.000 0.285 134 P C -1.080 176.268 177.300 0.080 0.000 1.259 134 P CA -0.202 62.976 63.100 0.131 0.000 0.794 134 P CB 0.572 32.332 31.700 0.100 0.000 0.940 135 F N 2.158 122.151 119.950 0.072 0.000 2.405 135 F HA 0.328 4.855 4.527 0.000 0.000 0.355 135 F C 0.895 176.774 175.800 0.132 0.000 1.121 135 F CA -0.870 57.192 58.000 0.103 0.000 1.112 135 F CB 0.957 40.019 39.000 0.103 0.000 1.126 135 F HN -0.001 nan 8.300 nan 0.000 0.481 136 L N 2.763 124.176 121.223 0.317 0.000 2.395 136 L HA 0.311 4.651 4.340 0.000 0.000 0.269 136 L C 1.538 178.607 176.870 0.332 0.000 1.133 136 L CA -0.126 54.867 54.840 0.254 0.000 0.812 136 L CB 0.911 43.056 42.059 0.143 0.000 1.125 136 L HN 0.871 nan 8.230 nan 0.000 0.452 137 G N 1.453 110.376 108.800 0.204 0.000 2.408 137 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 137 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 137 G C 0.432 175.464 174.900 0.220 0.000 1.150 137 G CA 0.447 45.660 45.100 0.189 0.000 0.776 137 G HN 0.765 nan 8.290 nan 0.000 0.542 141 P HA 0.059 nan 4.420 nan 0.000 0.231 141 P C -0.175 177.114 177.300 -0.018 0.000 1.168 141 P CA 0.999 64.079 63.100 -0.033 0.000 0.779 141 P CB 0.851 32.535 31.700 -0.026 0.000 0.844 142 E N 0.585 120.777 120.200 -0.013 0.000 2.212 142 E HA 0.400 4.750 4.350 0.000 0.000 0.268 142 E C -2.293 174.307 176.600 -0.001 0.000 0.902 142 E CA -2.457 53.939 56.400 -0.006 0.000 0.779 142 E CB 0.838 30.534 29.700 -0.006 0.000 1.172 142 E HN 0.024 nan 8.360 nan 0.000 0.409 147 D N 1.240 121.656 120.400 0.027 0.000 2.178 147 D HA -0.121 4.519 4.640 0.000 0.000 0.201 147 D C 1.954 178.234 176.300 -0.033 0.000 0.980 147 D CA 1.571 55.577 54.000 0.009 0.000 0.842 147 D CB 0.150 40.952 40.800 0.002 0.000 0.948 147 D HN 0.583 nan 8.370 nan 0.000 0.472 148 E N -0.022 120.135 120.200 -0.070 0.000 2.170 148 E HA 0.011 4.361 4.350 0.000 0.000 0.191 148 E C 2.387 178.877 176.600 -0.182 0.000 0.981 148 E CA 0.175 56.516 56.400 -0.099 0.000 0.830 148 E CB 0.133 29.779 29.700 -0.089 0.000 0.775 148 E HN 0.339 nan 8.360 nan 0.000 0.470 149 L N -0.337 120.687 121.223 -0.332 0.000 2.179 149 L HA -0.040 4.300 4.340 0.000 0.000 0.208 149 L C 0.209 176.665 176.870 -0.689 0.000 1.096 149 L CA 0.717 55.148 54.840 -0.681 0.000 0.779 149 L CB 0.057 41.365 42.059 -1.252 0.000 0.922 149 L HN 0.025 nan 8.230 nan 0.000 0.443 150 Y N -1.075 119.211 120.300 -0.022 0.000 2.346 150 Y HA 0.222 4.772 4.550 0.000 0.000 0.332 150 Y C 0.788 176.669 175.900 -0.031 0.000 0.985 150 Y CA -1.248 56.837 58.100 -0.025 0.000 1.112 150 Y CB 1.040 39.479 38.460 -0.035 0.000 1.170 150 Y HN -0.089 nan 8.280 nan 0.000 0.447 151 E N 1.943 122.212 120.200 0.114 0.000 2.358 151 E HA 0.039 4.389 4.350 0.000 0.000 0.195 151 E C -0.536 176.052 176.600 -0.021 0.000 1.010 151 E CA 0.558 56.983 56.400 0.041 0.000 0.856 151 E CB 0.523 30.250 29.700 0.044 0.000 0.795 151 E HN 0.368 nan 8.360 nan 0.000 0.504 152 L N -0.222 120.988 121.223 -0.022 0.000 2.505 152 L HA 0.345 4.685 4.340 0.000 0.000 0.259 152 L C -1.657 175.157 176.870 -0.094 0.000 0.952 152 L CA -0.855 53.903 54.840 -0.137 0.000 0.840 152 L CB 2.270 44.194 42.059 -0.225 0.000 1.358 152 L HN -0.344 nan 8.230 nan 0.000 0.409 153 V N 4.540 124.388 119.914 -0.111 0.000 2.540 153 V HA 0.627 4.747 4.120 0.000 0.000 0.302 153 V C -0.659 175.365 176.094 -0.117 0.000 1.035 153 V CA -0.721 61.512 62.300 -0.111 0.000 0.873 153 V CB 2.064 33.842 31.823 -0.074 0.000 0.992 153 V HN 0.535 nan 8.190 nan 0.000 0.428 154 V N 3.305 123.138 119.914 -0.134 0.000 2.398 154 V HA 0.350 4.470 4.120 0.000 0.000 0.286 154 V C -0.309 175.710 176.094 -0.124 0.000 1.026 154 V CA -0.449 61.775 62.300 -0.126 0.000 0.868 154 V CB 1.804 33.540 31.823 -0.145 0.000 0.982 154 V HN 0.998 nan 8.190 nan 0.000 0.443 155 D N 4.654 124.984 120.400 -0.116 0.000 2.485 155 D HA 0.471 5.111 4.640 0.000 0.000 0.221 155 D C 0.371 176.576 176.300 -0.158 0.000 1.112 155 D CA -0.273 53.646 54.000 -0.136 0.000 0.911 155 D CB 1.224 41.948 40.800 -0.127 0.000 1.019 155 D HN 0.596 nan 8.370 nan 0.000 0.516 156 A N 4.243 126.956 122.820 -0.179 0.000 2.827 156 A HA 0.315 4.635 4.320 0.000 0.000 0.300 156 A C 1.227 178.646 177.584 -0.275 0.000 1.237 156 A CA -0.420 51.506 52.037 -0.186 0.000 0.964 156 A CB -0.506 18.396 19.000 -0.164 0.000 1.143 156 A HN 0.655 nan 8.150 nan 0.000 0.554 157 I N -1.116 119.216 120.570 -0.396 0.000 2.272 157 I HA 0.102 4.272 4.170 0.000 0.000 0.235 157 I C -0.020 175.524 176.117 -0.955 0.000 1.071 157 I CA 0.955 61.795 61.300 -0.766 0.000 1.374 157 I CB -0.002 37.435 38.000 -0.938 0.000 1.121 157 I HN 0.311 nan 8.210 nan 0.000 0.420 158 F N 0.415 120.106 119.950 -0.431 0.000 2.520 158 F HA 0.593 5.120 4.527 0.000 0.000 0.322 158 F C 0.673 176.334 175.800 -0.231 0.000 1.103 158 F CA -1.335 56.361 58.000 -0.508 0.000 0.926 158 F CB 0.965 39.635 39.000 -0.549 0.000 1.154 158 F HN -0.127 nan 8.300 nan 0.000 0.453 159 G N 1.301 110.128 108.800 0.046 0.000 2.531 159 G HA2 0.321 4.281 3.960 0.000 0.000 0.281 159 G HA3 0.321 4.281 3.960 0.000 0.000 0.281 159 G C 0.589 175.586 174.900 0.162 0.000 1.382 159 G CA -0.553 44.616 45.100 0.115 0.000 1.045 159 G HN 0.581 nan 8.290 nan 0.000 0.533 160 F N 0.138 120.166 119.950 0.129 0.000 2.126 160 F HA -0.087 4.440 4.527 0.000 0.000 0.299 160 F C 2.344 178.236 175.800 0.154 0.000 1.096 160 F CA 1.319 59.397 58.000 0.129 0.000 1.255 160 F CB -1.006 38.051 39.000 0.095 0.000 0.997 160 F HN 0.262 nan 8.300 nan 0.000 0.479 161 S N -0.724 114.602 115.700 -0.624 0.000 2.906 161 S HA 0.151 4.621 4.470 0.000 0.000 0.234 161 S C -0.080 174.453 174.600 -0.111 0.000 0.973 161 S CA -0.584 57.393 58.200 -0.372 0.000 1.036 161 S CB -1.856 60.992 63.200 -0.586 0.000 0.798 161 S HN 0.269 nan 8.310 nan 0.000 0.498 162 F N 0.913 120.764 119.950 -0.165 0.000 2.425 162 F HA 0.549 5.076 4.527 0.001 0.000 0.331 162 F C 1.298 177.024 175.800 -0.123 0.000 1.085 162 F CA -0.691 57.200 58.000 -0.181 0.000 1.028 162 F CB 1.815 40.639 39.000 -0.293 0.000 1.177 162 F HN -0.013 nan 8.300 nan 0.000 0.487 163 K N 0.872 121.218 120.400 -0.091 0.000 2.558 163 K HA 0.247 4.567 4.320 0.000 0.000 0.215 163 K C 0.702 177.278 176.600 -0.040 0.000 1.298 163 K CA 0.147 56.401 56.287 -0.055 0.000 1.008 163 K CB 1.429 33.876 32.500 -0.089 0.000 1.073 163 K HN 0.869 nan 8.250 nan 0.000 0.606 164 G N 1.036 109.808 108.800 -0.047 0.000 2.443 164 G HA2 0.031 3.991 3.960 0.000 0.000 0.188 164 G HA3 0.031 3.991 3.960 0.000 0.000 0.188 164 G C -0.570 174.274 174.900 -0.092 0.000 1.654 164 G CA 0.029 45.096 45.100 -0.055 0.000 0.685 164 G HN 0.230 nan 8.290 nan 0.000 0.694 165 D N 0.088 120.475 120.400 -0.022 0.000 2.350 165 D HA 0.395 5.035 4.640 0.000 0.000 0.238 165 D C -0.163 176.178 176.300 0.068 0.000 0.989 165 D CA -0.855 53.155 54.000 0.017 0.000 0.921 165 D CB 1.798 42.611 40.800 0.023 0.000 1.297 165 D HN 0.135 nan 8.370 nan 0.000 0.490 166 V N 1.926 121.909 119.914 0.117 0.000 2.359 166 V HA 0.096 4.216 4.120 0.000 0.000 0.248 166 V C 1.121 177.383 176.094 0.280 0.000 1.091 166 V CA -0.010 62.438 62.300 0.248 0.000 1.103 166 V CB -1.444 30.595 31.823 0.359 0.000 1.176 166 V HN 0.310 nan 8.190 nan 0.000 0.488 167 R N 2.792 123.470 120.500 0.297 0.000 2.582 167 R HA 0.269 4.609 4.340 0.000 0.000 0.271 167 R C 0.462 176.913 176.300 0.253 0.000 1.078 167 R CA -0.692 55.548 56.100 0.232 0.000 1.127 167 R CB 0.749 31.173 30.300 0.206 0.000 1.038 167 R HN 0.563 nan 8.270 nan 0.000 0.500 168 E N 2.517 122.792 120.200 0.124 0.000 2.425 168 E HA -0.020 4.330 4.350 0.000 0.000 0.258 168 E C -1.546 174.964 176.600 -0.149 0.000 1.151 168 E CA -1.138 55.281 56.400 0.031 0.000 0.958 168 E CB 0.292 30.002 29.700 0.017 0.000 0.968 168 E HN 0.435 nan 8.360 nan 0.000 0.451 169 P HA 0.042 nan 4.420 nan 0.000 0.253 169 P C 0.552 177.675 177.300 -0.294 0.000 1.281 169 P CA 0.447 63.361 63.100 -0.309 0.000 0.792 169 P CB -0.040 31.481 31.700 -0.298 0.000 1.193 170 F N -0.833 119.200 119.950 0.140 0.000 2.416 170 F HA 0.001 4.529 4.527 0.000 0.000 0.296 170 F C 2.614 178.497 175.800 0.138 0.000 1.099 170 F CA 0.744 58.808 58.000 0.107 0.000 1.427 170 F CB -1.345 37.723 39.000 0.113 0.000 1.079 170 F HN 0.095 nan 8.300 nan 0.000 0.536 171 H N -0.275 118.935 119.070 0.233 0.000 2.321 171 H HA -0.160 4.397 4.556 0.000 0.000 0.300 171 H C 2.527 177.928 175.328 0.122 0.000 1.087 171 H CA 2.074 58.229 56.048 0.178 0.000 1.319 171 H CB -0.208 29.634 29.762 0.133 0.000 1.379 171 H HN 0.137 nan 8.280 nan 0.000 0.501 172 S N -0.587 115.156 115.700 0.071 0.000 2.368 172 S HA -0.091 4.379 4.470 0.000 0.000 0.224 172 S C 2.270 176.861 174.600 -0.015 0.000 1.029 172 S CA 1.159 59.366 58.200 0.011 0.000 0.988 172 S CB -0.472 62.769 63.200 0.068 0.000 0.838 172 S HN 0.502 nan 8.310 nan 0.000 0.462 173 I N 1.282 121.871 120.570 0.033 0.000 2.118 173 I HA -0.200 3.970 4.170 0.000 0.000 0.241 173 I C 2.363 178.495 176.117 0.025 0.000 1.070 173 I CA 1.441 62.773 61.300 0.053 0.000 1.327 173 I CB -0.343 37.741 38.000 0.141 0.000 1.034 173 I HN 0.328 nan 8.210 nan 0.000 0.405 174 L N -0.128 121.110 121.223 0.024 0.000 2.141 174 L HA -0.203 4.138 4.340 0.000 0.000 0.209 174 L C 2.733 179.584 176.870 -0.031 0.000 1.094 174 L CA 1.416 56.262 54.840 0.011 0.000 0.763 174 L CB -0.494 41.594 42.059 0.049 0.000 0.908 174 L HN 0.341 nan 8.230 nan 0.000 0.437 175 S N -0.414 115.223 115.700 -0.105 0.000 2.368 175 S HA -0.130 4.340 4.470 0.000 0.000 0.224 175 S C 1.964 176.543 174.600 -0.035 0.000 1.029 175 S CA 1.227 59.365 58.200 -0.103 0.000 0.988 175 S CB -0.209 62.882 63.200 -0.182 0.000 0.838 175 S HN 0.171 nan 8.310 nan 0.000 0.462 176 V N 1.827 121.727 119.914 -0.024 0.000 2.287 176 V HA -0.127 3.993 4.120 0.000 0.000 0.248 176 V C 2.583 178.679 176.094 0.003 0.000 1.053 176 V CA 1.718 64.013 62.300 -0.007 0.000 1.027 176 V CB -0.910 30.907 31.823 -0.009 0.000 0.646 176 V HN 0.394 nan 8.190 nan 0.000 0.447 177 L N 1.188 122.415 121.223 0.006 0.000 2.081 177 L HA -0.179 4.161 4.340 0.000 0.000 0.212 177 L C 2.672 179.558 176.870 0.026 0.000 1.080 177 L CA 2.438 57.286 54.840 0.014 0.000 0.754 177 L CB -0.994 41.072 42.059 0.012 0.000 0.893 177 L HN 0.595 nan 8.230 nan 0.000 0.433 178 S N -1.700 114.018 115.700 0.030 0.000 2.555 178 S HA 0.009 4.479 4.470 0.000 0.000 0.230 178 S C 1.742 176.363 174.600 0.035 0.000 0.978 178 S CA 0.557 58.784 58.200 0.045 0.000 0.934 178 S CB -0.483 62.748 63.200 0.051 0.000 0.766 178 S HN 0.377 nan 8.310 nan 0.000 0.533 179 G N 0.864 109.678 108.800 0.024 0.000 3.189 179 G HA2 0.388 4.348 3.960 0.000 0.000 0.225 179 G HA3 0.388 4.348 3.960 0.000 0.000 0.225 179 G C 0.287 175.199 174.900 0.021 0.000 1.159 179 G CA -0.518 44.594 45.100 0.021 0.000 0.763 179 G HN 0.444 nan 8.290 nan 0.000 0.549 180 L N -0.026 121.211 121.223 0.023 0.000 2.464 180 L HA 0.223 4.563 4.340 0.000 0.000 0.264 180 L C 1.643 178.527 176.870 0.024 0.000 1.199 180 L CA -0.210 54.643 54.840 0.022 0.000 0.818 180 L CB 0.973 43.045 42.059 0.022 0.000 1.102 180 L HN -0.039 nan 8.230 nan 0.000 0.473 181 T N 0.192 114.758 114.554 0.021 0.000 3.040 181 T HA 0.066 4.417 4.350 0.000 0.000 0.252 181 T C 0.457 175.170 174.700 0.021 0.000 1.064 181 T CA -0.034 62.079 62.100 0.021 0.000 1.110 181 T CB 0.294 69.172 68.868 0.017 0.000 0.921 181 T HN 0.455 nan 8.240 nan 0.000 0.480 182 V N 1.599 121.522 119.914 0.015 0.000 2.834 182 V HA 0.469 4.589 4.120 0.000 0.000 0.301 182 V C -2.527 173.562 176.094 -0.008 0.000 1.066 182 V CA -2.490 59.811 62.300 0.002 0.000 1.052 182 V CB 0.192 32.014 31.823 -0.001 0.000 1.021 182 V HN 0.008 nan 8.190 nan 0.000 0.480 183 P HA 0.401 nan 4.420 nan 0.000 0.271 183 P C -0.658 176.605 177.300 -0.061 0.000 1.218 183 P CA -0.029 63.053 63.100 -0.031 0.000 0.780 183 P CB 0.774 32.419 31.700 -0.092 0.000 0.901 184 I N 1.200 121.774 120.570 0.008 0.000 2.460 184 I HA 0.519 4.689 4.170 0.000 0.000 0.298 184 I C 0.245 176.388 176.117 0.043 0.000 0.989 184 I CA -0.939 60.359 61.300 -0.003 0.000 1.173 184 I CB 1.850 39.856 38.000 0.010 0.000 1.338 184 I HN 0.309 nan 8.210 nan 0.000 0.456 185 A N 4.417 127.239 122.820 0.004 0.000 2.304 185 A HA 0.720 5.040 4.320 0.000 0.000 0.314 185 A C -0.570 176.995 177.584 -0.032 0.000 1.187 185 A CA -0.386 51.676 52.037 0.042 0.000 0.810 185 A CB 1.004 20.031 19.000 0.045 0.000 1.183 185 A HN 0.611 nan 8.150 nan 0.000 0.487 186 S N 1.772 117.440 115.700 -0.054 0.000 2.475 186 S HA 0.558 5.028 4.470 0.000 0.000 0.298 186 S C -0.204 174.331 174.600 -0.108 0.000 1.119 186 S CA -0.321 57.810 58.200 -0.114 0.000 1.085 186 S CB 0.835 63.923 63.200 -0.188 0.000 1.028 186 S HN 0.584 nan 8.310 nan 0.000 0.489 187 I N 2.957 123.469 120.570 -0.098 0.000 2.312 187 I HA 0.174 4.344 4.170 0.000 0.000 0.291 187 I C 0.787 176.876 176.117 -0.047 0.000 1.031 187 I CA 0.278 61.538 61.300 -0.066 0.000 1.293 187 I CB 0.892 38.858 38.000 -0.057 0.000 1.403 187 I HN 0.738 nan 8.210 nan 0.000 0.484 188 D N 3.554 123.932 120.400 -0.036 0.000 3.671 188 D HA -0.241 4.400 4.640 0.000 0.000 0.204 188 D C -0.141 176.142 176.300 -0.029 0.000 1.267 188 D CA 1.766 55.766 54.000 -0.001 0.000 2.305 188 D CB -0.214 40.642 40.800 0.094 0.000 1.237 188 D HN 0.251 nan 8.370 nan 0.000 0.443 189 I N 0.287 120.836 120.570 -0.036 0.000 2.752 189 I HA 0.572 4.743 4.170 0.000 0.000 0.295 189 I C -1.889 174.118 176.117 -0.184 0.000 1.219 189 I CA -1.254 59.999 61.300 -0.078 0.000 1.030 189 I CB 0.995 39.039 38.000 0.074 0.000 1.259 189 I HN 0.230 nan 8.210 nan 0.000 0.423 190 P HA 0.395 4.815 4.420 0.000 0.000 0.264 190 P C -0.272 176.846 177.300 -0.304 0.000 1.229 190 P CA 0.031 62.778 63.100 -0.589 0.000 0.780 190 P CB 0.086 30.854 31.700 -1.552 0.000 0.808 191 S N 1.788 117.409 115.700 -0.133 0.000 2.558 191 S HA 0.318 4.788 4.470 0.000 0.000 0.293 191 S C 1.585 176.308 174.600 0.206 0.000 1.292 191 S CA 0.658 58.885 58.200 0.045 0.000 1.063 191 S CB 0.588 63.708 63.200 -0.134 0.000 0.831 191 S HN 0.937 nan 8.310 nan 0.000 0.499 192 G N 1.693 110.714 108.800 0.370 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 -0.123 175.041 174.900 0.440 0.000 1.006 192 G CA -0.287 45.040 45.100 0.378 0.000 0.620 192 G HN 0.569 nan 8.290 nan 0.000 0.511 193 W N 1.914 123.290 121.300 0.128 0.000 2.150 193 W HA 0.556 5.216 4.660 0.000 0.000 0.341 193 W C 0.585 177.169 176.519 0.108 0.000 1.276 193 W CA -0.617 56.793 57.345 0.108 0.000 1.238 193 W CB 0.101 29.633 29.460 0.120 0.000 1.128 193 W HN 0.290 nan 8.180 nan 0.000 0.581 194 D N 0.398 120.968 120.400 0.284 0.000 2.351 194 D HA 0.103 4.743 4.640 0.000 0.000 0.251 194 D C 0.855 177.316 176.300 0.269 0.000 1.137 194 D CA -0.159 53.968 54.000 0.211 0.000 0.879 194 D CB 1.307 42.178 40.800 0.119 0.000 1.181 194 D HN 0.113 nan 8.370 nan 0.000 0.448 195 V N 3.313 123.373 119.914 0.243 0.000 2.688 195 V HA -0.191 3.929 4.120 0.000 0.000 0.256 195 V C 1.651 177.896 176.094 0.251 0.000 1.084 195 V CA 1.850 64.305 62.300 0.260 0.000 1.103 195 V CB -0.739 31.233 31.823 0.249 0.000 0.688 195 V HN 0.667 nan 8.190 nan 0.000 0.480 196 E N -0.617 119.715 120.200 0.220 0.000 2.256 196 E HA -0.005 4.345 4.350 0.000 0.000 0.198 196 E C 1.931 178.684 176.600 0.257 0.000 0.908 196 E CA 0.200 56.727 56.400 0.212 0.000 0.915 196 E CB 0.121 29.915 29.700 0.158 0.000 0.890 196 E HN 0.315 nan 8.360 nan 0.000 0.484 197 K N 0.101 120.622 120.400 0.201 0.000 2.284 197 K HA 0.106 4.427 4.320 0.000 0.000 0.198 197 K C 0.740 177.307 176.600 -0.055 0.000 1.048 197 K CA 0.899 57.268 56.287 0.136 0.000 0.987 197 K CB 0.739 33.252 32.500 0.022 0.000 0.800 197 K HN 0.260 nan 8.250 nan 0.000 0.486 198 G N 0.485 109.322 108.800 0.061 0.000 2.578 198 G HA2 -0.225 3.736 3.960 0.000 0.000 0.232 198 G HA3 -0.225 3.736 3.960 0.000 0.000 0.232 198 G C -1.028 173.623 174.900 -0.414 0.000 1.176 198 G CA -0.138 44.914 45.100 -0.081 0.000 0.968 198 G HN 0.322 nan 8.290 nan 0.000 0.583 199 N N 0.280 118.410 118.700 -0.950 0.000 4.647 199 N HA 0.300 5.040 4.740 0.000 0.000 0.168 199 N C -2.013 173.049 175.510 -0.747 0.000 1.199 199 N CA -0.075 52.530 53.050 -0.743 0.000 0.960 199 N CB 1.225 39.396 38.487 -0.525 0.000 1.638 199 N HN 0.144 nan 8.380 nan 0.000 0.911 200 P HA -0.068 nan 4.420 nan 0.000 0.217 200 P C 1.046 178.257 177.300 -0.149 0.000 1.150 200 P CA 1.248 64.184 63.100 -0.273 0.000 0.832 200 P CB 0.215 31.799 31.700 -0.192 0.000 0.787 201 S N -1.802 113.828 115.700 -0.117 0.000 2.562 201 S HA 0.201 4.672 4.470 0.000 0.000 0.221 201 S C 1.300 175.913 174.600 0.021 0.000 0.975 201 S CA 0.122 58.302 58.200 -0.034 0.000 0.918 201 S CB -0.936 62.253 63.200 -0.018 0.000 0.772 201 S HN 0.168 nan 8.310 nan 0.000 0.531 202 G N 1.990 110.808 108.800 0.029 0.000 2.510 202 G HA2 0.587 4.547 3.960 0.000 0.000 0.280 202 G HA3 0.587 4.547 3.960 0.000 0.000 0.280 202 G C 0.174 175.274 174.900 0.334 0.000 1.386 202 G CA -1.083 44.142 45.100 0.208 0.000 1.047 202 G HN 0.572 nan 8.290 nan 0.000 0.527 203 I N -2.666 118.150 120.570 0.411 0.000 2.836 203 I HA 0.286 4.456 4.170 0.000 0.000 0.285 203 I C -0.510 175.860 176.117 0.422 0.000 1.174 203 I CA -0.229 61.247 61.300 0.294 0.000 1.405 203 I CB 0.664 38.753 38.000 0.149 0.000 1.385 203 I HN 0.089 nan 8.210 nan 0.000 0.594 204 Q N 4.842 124.802 119.800 0.266 0.000 2.700 204 Q HA 0.441 4.782 4.340 0.000 0.000 0.249 204 Q C -2.373 173.726 176.000 0.166 0.000 1.033 204 Q CA -1.671 54.297 55.803 0.276 0.000 0.804 204 Q CB 0.883 29.737 28.738 0.194 0.000 1.164 204 Q HN 0.550 nan 8.270 nan 0.000 0.500 205 P HA -0.013 nan 4.420 nan 0.000 0.268 205 P C 0.414 177.868 177.300 0.256 0.000 1.208 205 P CA 0.101 63.300 63.100 0.164 0.000 0.777 205 P CB 1.102 32.876 31.700 0.124 0.000 0.875 206 D N 0.434 120.994 120.400 0.266 0.000 2.271 206 D HA 0.024 4.665 4.640 0.000 0.000 0.206 206 D C -0.092 176.539 176.300 0.552 0.000 0.967 206 D CA 0.485 54.682 54.000 0.329 0.000 0.867 206 D CB 0.082 41.085 40.800 0.338 0.000 0.960 206 D HN 0.136 nan 8.370 nan 0.000 0.509 207 L N 0.843 122.367 121.223 0.502 0.000 2.385 207 L HA 0.554 4.895 4.340 0.000 0.000 0.273 207 L C -1.889 175.080 176.870 0.164 0.000 0.990 207 L CA -1.078 54.030 54.840 0.447 0.000 0.821 207 L CB 1.763 44.063 42.059 0.402 0.000 1.279 207 L HN -0.101 nan 8.230 nan 0.000 0.412 208 L N 5.949 127.115 121.223 -0.094 0.000 2.341 208 L HA 0.665 5.005 4.340 0.000 0.000 0.278 208 L C -1.195 175.631 176.870 -0.073 0.000 1.005 208 L CA -0.173 54.468 54.840 -0.333 0.000 0.818 208 L CB 1.658 43.081 42.059 -1.059 0.000 1.259 208 L HN 0.607 nan 8.230 nan 0.000 0.418 209 I N 4.090 124.635 120.570 -0.042 0.000 2.388 209 I HA 0.316 4.487 4.170 0.000 0.000 0.281 209 I C -0.043 176.082 176.117 0.014 0.000 1.046 209 I CA -0.185 61.137 61.300 0.037 0.000 1.187 209 I CB 1.145 39.141 38.000 -0.007 0.000 1.351 209 I HN 0.548 nan 8.210 nan 0.000 0.472 210 S N 6.841 122.582 115.700 0.069 0.000 2.548 210 S HA 0.477 4.947 4.470 0.000 0.000 0.277 210 S C -0.046 174.527 174.600 -0.045 0.000 1.315 210 S CA -0.466 57.740 58.200 0.009 0.000 1.050 210 S CB 0.675 63.899 63.200 0.040 0.000 0.918 210 S HN 0.369 nan 8.310 nan 0.000 0.497 211 L N 3.285 124.470 121.223 -0.063 0.000 2.282 211 L HA 0.399 4.739 4.340 0.000 0.000 0.288 211 L C 1.077 177.847 176.870 -0.166 0.000 1.033 211 L CA -0.395 54.392 54.840 -0.087 0.000 0.807 211 L CB 0.917 42.976 42.059 0.000 0.000 1.209 211 L HN 0.866 nan 8.230 nan 0.000 0.423 212 T N 0.992 115.385 114.554 -0.268 0.000 13.398 212 T HA -0.273 4.077 4.350 0.000 0.000 0.418 212 T C 0.084 174.631 174.700 -0.255 0.000 1.446 212 T CA 1.300 63.206 62.100 -0.323 0.000 2.363 212 T CB -0.839 67.883 68.868 -0.244 0.000 2.794 212 T HN 0.923 nan 8.240 nan 0.000 0.571 213 A N 1.512 124.187 122.820 -0.241 0.000 2.594 213 A HA 0.744 5.064 4.320 0.000 0.000 0.291 213 A C -3.269 174.159 177.584 -0.259 0.000 1.105 213 A CA -1.488 50.400 52.037 -0.247 0.000 0.694 213 A CB 1.364 20.230 19.000 -0.224 0.000 1.291 213 A HN 0.263 nan 8.150 nan 0.000 0.410 214 P HA 0.368 nan 4.420 nan 0.000 0.269 214 P C -0.707 176.419 177.300 -0.291 0.000 1.209 214 P CA 0.070 62.937 63.100 -0.389 0.000 0.776 214 P CB 0.447 31.609 31.700 -0.897 0.000 0.876 215 K N 1.999 122.329 120.400 -0.117 0.000 2.132 215 K HA 0.294 4.615 4.320 0.000 0.000 0.241 215 K C 1.397 178.115 176.600 0.198 0.000 1.000 215 K CA -0.559 55.744 56.287 0.027 0.000 0.911 215 K CB 0.332 32.870 32.500 0.064 0.000 1.093 215 K HN 0.110 nan 8.250 nan 0.000 0.460 216 K N 0.528 121.071 120.400 0.239 0.000 2.063 216 K HA -0.131 4.189 4.320 0.000 0.000 0.208 216 K C 1.703 178.480 176.600 0.295 0.000 1.048 216 K CA 1.890 58.347 56.287 0.284 0.000 0.928 216 K CB -0.489 32.127 32.500 0.193 0.000 0.713 216 K HN 0.740 nan 8.250 nan 0.000 0.442 217 S N 1.330 117.226 115.700 0.325 0.000 2.380 217 S HA -0.228 4.242 4.470 0.000 0.000 0.229 217 S C 2.210 177.103 174.600 0.488 0.000 1.043 217 S CA 1.428 59.907 58.200 0.466 0.000 1.038 217 S CB -0.637 62.866 63.200 0.505 0.000 0.872 217 S HN 0.351 nan 8.310 nan 0.000 0.456 218 A N 2.152 125.187 122.820 0.357 0.000 2.148 218 A HA -0.144 4.176 4.320 0.000 0.000 0.222 218 A C 2.419 180.246 177.584 0.406 0.000 1.161 218 A CA 2.133 54.351 52.037 0.302 0.000 0.662 218 A CB -1.646 17.449 19.000 0.158 0.000 0.799 218 A HN 0.825 nan 8.150 nan 0.000 0.466 219 T N -2.827 111.879 114.554 0.255 0.000 2.867 219 T HA -0.174 4.177 4.350 0.000 0.000 0.268 219 T C 1.454 176.129 174.700 -0.041 0.000 1.057 219 T CA 1.686 63.768 62.100 -0.030 0.000 1.136 219 T CB -0.656 68.017 68.868 -0.325 0.000 0.874 219 T HN 0.739 nan 8.240 nan 0.000 0.466 220 H N -0.122 119.107 119.070 0.265 0.000 2.547 220 H HA 0.347 4.903 4.556 0.000 0.000 0.266 220 H C 0.268 175.805 175.328 0.350 0.000 0.988 220 H CA -0.504 55.658 56.048 0.191 0.000 1.147 220 H CB -0.337 29.429 29.762 0.006 0.000 1.365 220 H HN 0.355 nan 8.280 nan 0.000 0.589 221 F N 2.708 122.897 119.950 0.399 0.000 2.608 221 F HA -0.010 4.518 4.527 0.000 0.000 0.380 221 F C 1.038 176.959 175.800 0.203 0.000 1.083 221 F CA 0.269 58.466 58.000 0.328 0.000 1.266 221 F CB 0.779 39.838 39.000 0.098 0.000 1.076 221 F HN 0.033 nan 8.300 nan 0.000 0.574 222 T N 2.184 116.379 114.554 -0.598 0.000 3.231 222 T HA 0.406 4.756 4.350 0.000 0.000 0.292 222 T C 0.598 174.864 174.700 -0.723 0.000 1.001 222 T CA 0.004 61.797 62.100 -0.511 0.000 0.920 222 T CB -0.540 68.231 68.868 -0.161 0.000 1.140 222 T HN 0.727 nan 8.240 nan 0.000 0.525 223 G N 0.995 108.879 108.800 -1.528 0.000 2.580 223 G HA2 0.411 4.371 3.960 0.000 0.000 0.278 223 G HA3 0.411 4.371 3.960 0.000 0.000 0.278 223 G C 0.697 175.397 174.900 -0.333 0.000 1.212 223 G CA -0.995 43.709 45.100 -0.660 0.000 0.939 223 G HN 0.300 nan 8.290 nan 0.000 0.513 224 R N -1.086 119.313 120.500 -0.169 0.000 2.148 224 R HA -0.030 4.311 4.340 0.000 0.000 0.227 224 R C -0.335 175.810 176.300 -0.258 0.000 1.103 224 R CA 1.001 56.897 56.100 -0.340 0.000 0.983 224 R CB -0.094 29.774 30.300 -0.719 0.000 0.874 224 R HN 0.506 nan 8.270 nan 0.000 0.451 225 Y N -0.713 119.801 120.300 0.357 0.000 2.361 225 Y HA 0.351 4.902 4.550 0.000 0.000 0.337 225 Y C -0.584 175.555 175.900 0.398 0.000 0.965 225 Y CA -1.075 57.219 58.100 0.324 0.000 1.091 225 Y CB 1.461 40.104 38.460 0.306 0.000 1.182 225 Y HN -0.041 nan 8.280 nan 0.000 0.450 226 H N 3.684 122.902 119.070 0.246 0.000 2.906 226 H HA 0.445 5.002 4.556 0.000 0.000 0.324 226 H C -1.778 173.524 175.328 -0.044 0.000 0.973 226 H CA -0.665 55.387 56.048 0.006 0.000 1.321 226 H CB 0.869 30.598 29.762 -0.055 0.000 1.535 226 H HN 0.769 nan 8.280 nan 0.000 0.518 227 Y N 3.379 123.729 120.300 0.083 0.000 2.487 227 Y HA 0.269 4.819 4.550 0.000 0.000 0.337 227 Y C -0.680 175.152 175.900 -0.114 0.000 1.076 227 Y CA -1.098 56.967 58.100 -0.058 0.000 1.115 227 Y CB 1.949 40.390 38.460 -0.031 0.000 1.235 227 Y HN 0.482 nan 8.280 nan 0.000 0.468 228 L N 2.035 123.281 121.223 0.039 0.000 2.313 228 L HA 0.896 5.236 4.340 0.000 0.000 0.283 228 L C -0.286 176.660 176.870 0.126 0.000 1.013 228 L CA 0.114 54.938 54.840 -0.027 0.000 0.816 228 L CB 1.004 42.965 42.059 -0.163 0.000 1.236 228 L HN 0.691 nan 8.230 nan 0.000 0.419 229 G N 1.686 110.523 108.800 0.061 0.000 3.022 229 G HA2 0.542 4.502 3.960 0.000 0.000 0.284 229 G HA3 0.542 4.502 3.960 0.000 0.000 0.284 229 G C 0.028 174.840 174.900 -0.146 0.000 1.375 229 G CA -0.503 44.620 45.100 0.038 0.000 0.902 229 G HN 1.390 nan 8.290 nan 0.000 0.538 230 G N -0.829 107.798 108.800 -0.288 0.000 2.326 230 G HA2 -0.227 3.733 3.960 0.000 0.000 0.286 230 G HA3 -0.227 3.733 3.960 0.000 0.000 0.286 230 G C 0.478 174.635 174.900 -1.238 0.000 1.096 230 G CA 0.565 45.140 45.100 -0.875 0.000 1.003 230 G HN 0.784 nan 8.290 nan 0.000 0.503 231 R N 0.117 120.168 120.500 -0.749 0.000 3.641 231 R HA 0.386 4.727 4.340 0.000 0.000 0.189 231 R C 0.513 176.546 176.300 -0.444 0.000 1.706 231 R CA 0.260 55.906 56.100 -0.757 0.000 1.311 231 R CB -0.772 28.811 30.300 -1.194 0.000 1.330 231 R HN 0.822 nan 8.270 nan 0.000 0.727 232 F N -0.344 119.447 119.950 -0.265 0.000 2.779 232 F HA 0.252 4.780 4.527 0.000 0.000 0.345 232 F C -1.074 174.537 175.800 -0.315 0.000 1.270 232 F CA -1.127 56.687 58.000 -0.311 0.000 1.074 232 F CB -0.390 38.338 39.000 -0.453 0.000 1.268 232 F HN -0.203 nan 8.300 nan 0.000 0.508 233 V N 2.958 122.784 119.914 -0.145 0.000 2.353 233 V HA 0.338 4.458 4.120 0.000 0.000 0.264 233 V C -1.932 174.132 176.094 -0.049 0.000 1.049 233 V CA -1.685 60.547 62.300 -0.114 0.000 0.896 233 V CB 0.362 32.099 31.823 -0.144 0.000 1.025 233 V HN 0.011 nan 8.190 nan 0.000 0.475 234 P HA -0.009 nan 4.420 nan 0.000 0.259 234 P C -1.679 175.651 177.300 0.049 0.000 1.155 234 P CA -0.622 62.491 63.100 0.022 0.000 0.759 234 P CB 0.151 31.791 31.700 -0.099 0.000 0.753 235 P HA -0.201 nan 4.420 nan 0.000 0.221 235 P C 0.977 178.330 177.300 0.087 0.000 1.145 235 P CA 1.395 64.533 63.100 0.062 0.000 0.795 235 P CB -0.038 31.695 31.700 0.054 0.000 0.775 236 A N 0.316 123.220 122.820 0.140 0.000 1.832 236 A HA -0.151 4.169 4.320 0.000 0.000 0.214 236 A C 2.243 179.937 177.584 0.183 0.000 1.200 236 A CA 1.336 53.469 52.037 0.161 0.000 0.610 236 A CB -1.668 17.459 19.000 0.212 0.000 0.842 236 A HN 0.128 nan 8.150 nan 0.000 0.444 237 L N 0.359 121.737 121.223 0.259 0.000 2.034 237 L HA -0.290 4.050 4.340 0.000 0.000 0.217 237 L C 2.512 179.519 176.870 0.228 0.000 1.077 237 L CA 2.868 57.866 54.840 0.263 0.000 0.769 237 L CB -0.637 41.490 42.059 0.112 0.000 0.890 237 L HN 0.704 nan 8.230 nan 0.000 0.435 238 E N -0.543 119.725 120.200 0.113 0.000 2.070 238 E HA -0.349 4.001 4.350 0.000 0.000 0.197 238 E C 2.295 178.957 176.600 0.103 0.000 1.004 238 E CA 2.009 58.457 56.400 0.079 0.000 0.805 238 E CB -0.281 29.431 29.700 0.021 0.000 0.744 238 E HN 0.541 nan 8.360 nan 0.000 0.451 239 K N 0.900 121.348 120.400 0.081 0.000 2.025 239 K HA -0.222 4.099 4.320 0.000 0.000 0.207 239 K C 2.329 178.950 176.600 0.035 0.000 1.049 239 K CA 1.752 58.069 56.287 0.050 0.000 0.933 239 K CB -0.168 32.354 32.500 0.037 0.000 0.714 239 K HN 0.022 nan 8.250 nan 0.000 0.438 240 K N -0.461 119.957 120.400 0.030 0.000 2.173 240 K HA -0.202 4.119 4.320 0.000 0.000 0.207 240 K C 0.552 176.996 176.600 -0.259 0.000 1.046 240 K CA 1.726 57.943 56.287 -0.116 0.000 0.929 240 K CB -0.080 32.335 32.500 -0.142 0.000 0.720 240 K HN 0.313 nan 8.250 nan 0.000 0.453 241 Y N 0.432 120.744 120.300 0.021 0.000 2.681 241 Y HA 0.223 4.774 4.550 0.001 0.000 0.267 241 Y C -0.296 175.605 175.900 0.002 0.000 1.166 241 Y CA -0.486 57.621 58.100 0.013 0.000 1.209 241 Y CB 0.536 39.001 38.460 0.007 0.000 1.161 241 Y HN 0.083 nan 8.280 nan 0.000 0.534 242 Q N 0.070 119.934 119.800 0.106 0.000 2.437 242 Q HA -0.264 4.076 4.340 0.000 0.000 0.274 242 Q C 0.944 176.975 176.000 0.052 0.000 1.165 242 Q CA 0.541 56.380 55.803 0.059 0.000 0.925 242 Q CB -1.544 27.221 28.738 0.045 0.000 1.327 242 Q HN 0.670 nan 8.270 nan 0.000 0.505 243 L N -1.045 120.209 121.223 0.052 0.000 2.265 243 L HA -0.144 4.197 4.340 0.000 0.000 0.215 243 L C 0.744 177.593 176.870 -0.034 0.000 1.117 243 L CA 1.219 56.061 54.840 0.003 0.000 0.782 243 L CB -0.393 41.648 42.059 -0.030 0.000 0.914 243 L HN 0.493 nan 8.230 nan 0.000 0.441 244 N N -0.129 118.549 118.700 -0.035 0.000 2.716 244 N HA -0.183 4.557 4.740 0.000 0.000 0.250 244 N C -0.434 174.998 175.510 -0.129 0.000 1.033 244 N CA 0.197 53.208 53.050 -0.066 0.000 0.727 244 N CB -1.262 37.199 38.487 -0.043 0.000 0.950 244 N HN 0.241 nan 8.380 nan 0.000 0.541 245 L N 0.485 121.616 121.223 -0.154 0.000 2.490 245 L HA 0.182 4.523 4.340 0.000 0.000 0.274 245 L C -1.053 175.617 176.870 -0.333 0.000 1.201 245 L CA -1.216 53.469 54.840 -0.258 0.000 0.869 245 L CB -0.129 41.797 42.059 -0.221 0.000 1.123 245 L HN 0.081 nan 8.230 nan 0.000 0.484 246 P HA 0.047 nan 4.420 nan 0.000 0.274 246 P C -0.629 176.332 177.300 -0.565 0.000 1.260 246 P CA -0.537 62.189 63.100 -0.624 0.000 0.793 246 P CB 0.484 31.511 31.700 -1.122 0.000 1.048 247 S N 0.039 115.482 115.700 -0.427 0.000 2.416 247 S HA 0.172 4.642 4.470 0.000 0.000 0.302 247 S C -0.290 174.188 174.600 -0.203 0.000 1.120 247 S CA -0.134 57.934 58.200 -0.221 0.000 1.067 247 S CB -1.349 61.790 63.200 -0.102 0.000 1.057 247 S HN 0.184 nan 8.310 nan 0.000 0.518 248 Y N 4.437 124.641 120.300 -0.160 0.000 2.865 248 Y HA 0.037 4.587 4.550 0.000 0.000 0.338 248 Y C -1.440 174.479 175.900 0.032 0.000 1.269 248 Y CA -1.435 56.660 58.100 -0.009 0.000 1.585 248 Y CB -0.355 38.087 38.460 -0.029 0.000 1.224 248 Y HN 0.433 nan 8.280 nan 0.000 0.554 249 P HA -0.016 nan 4.420 nan 0.000 0.267 249 P C 0.176 177.536 177.300 0.100 0.000 1.205 249 P CA 0.313 63.499 63.100 0.142 0.000 0.765 249 P CB 1.037 32.814 31.700 0.129 0.000 0.828 250 D N 3.015 123.453 120.400 0.065 0.000 4.187 250 D HA -0.362 4.278 4.640 0.000 0.000 0.202 250 D C 0.686 177.003 176.300 0.028 0.000 0.687 250 D CA 2.680 56.703 54.000 0.039 0.000 1.000 250 D CB -2.166 38.651 40.800 0.027 0.000 0.446 250 D HN 0.452 nan 8.370 nan 0.000 0.398 251 T N -3.444 111.120 114.554 0.017 0.000 3.145 251 T HA 0.235 4.585 4.350 0.000 0.000 0.255 251 T C 0.109 174.799 174.700 -0.017 0.000 1.039 251 T CA -0.373 61.725 62.100 -0.004 0.000 0.928 251 T CB 0.048 68.913 68.868 -0.005 0.000 1.029 251 T HN 0.369 nan 8.240 nan 0.000 0.554 252 E N 1.339 121.545 120.200 0.010 0.000 2.313 252 E HA 0.206 4.556 4.350 0.000 0.000 0.276 252 E C 0.953 177.511 176.600 -0.069 0.000 1.031 252 E CA -0.382 56.029 56.400 0.019 0.000 0.857 252 E CB 1.297 31.062 29.700 0.109 0.000 1.040 252 E HN 0.566 nan 8.360 nan 0.000 0.408 253 C N 1.411 120.656 119.300 -0.092 0.000 2.693 253 C HA 0.446 4.906 4.460 0.000 0.000 0.286 253 C C 0.625 175.587 174.990 -0.047 0.000 1.277 253 C CA -0.663 58.224 59.018 -0.217 0.000 1.705 253 C CB -1.427 26.211 27.740 -0.169 0.000 1.879 253 C HN 0.347 nan 8.230 nan 0.000 0.607 254 V N -2.814 117.204 119.914 0.172 0.000 2.971 254 V HA 0.670 4.790 4.120 0.000 0.000 0.309 254 V C -1.483 174.872 176.094 0.435 0.000 1.130 254 V CA -0.797 61.713 62.300 0.350 0.000 0.964 254 V CB 1.731 33.692 31.823 0.229 0.000 1.029 254 V HN 0.298 nan 8.190 nan 0.000 0.427 255 Y N 2.797 123.210 120.300 0.188 0.000 2.361 255 Y HA 0.681 5.232 4.550 0.001 0.000 0.337 255 Y C 0.122 175.901 175.900 -0.202 0.000 0.965 255 Y CA -0.809 57.254 58.100 -0.061 0.000 1.091 255 Y CB 1.939 40.194 38.460 -0.341 0.000 1.182 255 Y HN 0.964 nan 8.280 nan 0.000 0.450 256 R N 6.968 126.974 120.500 -0.824 0.000 2.242 256 R HA 0.396 4.737 4.340 0.000 0.000 0.334 256 R C -0.931 174.944 176.300 -0.708 0.000 1.071 256 R CA -0.164 55.321 56.100 -1.025 0.000 0.922 256 R CB 0.069 29.705 30.300 -1.106 0.000 1.023 256 R HN 0.833 nan 8.270 nan 0.000 0.458 257 L N 2.412 123.394 121.223 -0.402 0.000 2.464 257 L HA 0.198 4.538 4.340 0.000 0.000 0.224 257 L C 0.712 177.513 176.870 -0.116 0.000 1.219 257 L CA -0.406 54.325 54.840 -0.183 0.000 0.831 257 L CB 0.275 42.171 42.059 -0.273 0.000 1.284 257 L HN 0.604 nan 8.230 nan 0.000 0.522 258 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 258 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 258 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 258 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481