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 1rqf_1_H DATA FIRST_RESID 7 DATA SEQUENCE VSWISWFCGL RGNEFFCEVD EDYIQDKFNL TGLNEQVPHY RQALDMILDL DATA SEQUENCE EPXXXXXXXX XQSDLIEQAA EMLYGLIHAR YILTNRGIAQ MLEKYQQGDF DATA SEQUENCE GYCPRVYCEN QPMLPIGLSD IPGEAMVKLY CPKCMDVYTP KSSRHHHTDG DATA SEQUENCE AYFGTGFPHM LFMVHPEYRP KR 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.130 176.094 0.060 0.000 1.182 7 V CA 0.000 62.326 62.300 0.043 0.000 1.235 7 V CB 0.000 31.841 31.823 0.030 0.000 1.184 8 S N 0.690 116.438 115.700 0.080 0.000 2.579 8 S HA 0.125 4.595 4.470 0.000 0.000 0.275 8 S C 0.390 175.099 174.600 0.182 0.000 1.345 8 S CA 0.436 58.706 58.200 0.117 0.000 1.031 8 S CB 0.839 64.105 63.200 0.110 0.000 0.892 8 S HN 0.541 nan 8.310 nan 0.000 0.529 9 W N 2.666 123.988 121.300 0.037 0.000 2.318 9 W HA -0.163 4.497 4.660 0.000 0.000 0.313 9 W C 1.639 178.243 176.519 0.143 0.000 1.221 9 W CA 1.455 58.864 57.345 0.108 0.000 1.266 9 W CB -0.355 29.105 29.460 0.001 0.000 1.150 9 W HN 0.746 nan 8.180 nan 0.000 0.496 10 I N -0.318 120.436 120.570 0.308 0.000 2.163 10 I HA -0.377 3.793 4.170 0.000 0.000 0.243 10 I C 2.742 178.786 176.117 -0.122 0.000 1.085 10 I CA 1.827 63.118 61.300 -0.015 0.000 1.347 10 I CB -1.092 36.969 38.000 0.102 0.000 1.044 10 I HN -0.038 nan 8.210 nan 0.000 0.408 11 S N -0.112 115.588 115.700 0.001 0.000 2.382 11 S HA -0.258 4.212 4.470 0.000 0.000 0.228 11 S C 1.754 176.313 174.600 -0.069 0.000 1.027 11 S CA 1.509 59.702 58.200 -0.012 0.000 0.991 11 S CB -0.448 62.775 63.200 0.038 0.000 0.823 11 S HN 0.576 nan 8.310 nan 0.000 0.469 12 W N 1.124 122.279 121.300 -0.241 0.000 2.355 12 W HA -0.098 4.562 4.660 0.000 0.000 0.309 12 W C 1.755 178.032 176.519 -0.404 0.000 1.206 12 W CA 1.389 58.556 57.345 -0.296 0.000 1.284 12 W CB -0.946 28.321 29.460 -0.322 0.000 1.145 12 W HN 0.346 nan 8.180 nan 0.000 0.502 13 F N 1.271 120.557 119.950 -1.107 0.000 2.046 13 F HA -0.261 4.266 4.527 0.000 0.000 0.297 13 F C 2.342 177.574 175.800 -0.945 0.000 1.123 13 F CA 2.683 59.788 58.000 -1.491 0.000 1.199 13 F CB -1.108 36.867 39.000 -1.709 0.000 0.972 13 F HN -0.130 nan 8.300 nan 0.000 0.474 14 C N 0.911 119.890 119.300 -0.534 0.000 2.409 14 C HA -0.060 4.400 4.460 0.000 0.000 0.288 14 C C 2.849 177.631 174.990 -0.346 0.000 1.395 14 C CA 1.083 59.898 59.018 -0.339 0.000 1.792 14 C CB -2.139 25.577 27.740 -0.040 0.000 1.847 14 C HN 0.749 nan 8.230 nan 0.000 0.534 15 G N -0.407 108.130 108.800 -0.439 0.000 2.683 15 G HA2 0.206 4.166 3.960 0.000 0.000 0.213 15 G HA3 0.206 4.166 3.960 0.000 0.000 0.213 15 G C 0.608 175.262 174.900 -0.410 0.000 1.142 15 G CA -0.150 44.748 45.100 -0.337 0.000 0.793 15 G HN 0.467 nan 8.290 nan 0.000 0.534 16 L N 0.659 121.495 121.223 -0.646 0.000 2.483 16 L HA 0.191 4.532 4.340 0.000 0.000 0.275 16 L C 0.850 177.483 176.870 -0.395 0.000 1.220 16 L CA -0.444 54.049 54.840 -0.578 0.000 0.833 16 L CB 0.445 42.021 42.059 -0.805 0.000 1.102 16 L HN 0.063 nan 8.230 nan 0.000 0.490 17 R N 1.035 121.355 120.500 -0.300 0.000 2.449 17 R HA 0.179 4.519 4.340 0.000 0.000 0.296 17 R C 0.938 177.080 176.300 -0.264 0.000 1.047 17 R CA 0.945 56.898 56.100 -0.245 0.000 1.018 17 R CB 0.306 30.484 30.300 -0.203 0.000 0.962 17 R HN 0.966 nan 8.270 nan 0.000 0.428 18 G N 2.829 111.468 108.800 -0.268 0.000 2.232 18 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 18 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 18 G C 0.319 175.168 174.900 -0.084 0.000 0.996 18 G CA -0.264 44.687 45.100 -0.248 0.000 0.626 18 G HN 0.592 nan 8.290 nan 0.000 0.509 19 N N 0.983 119.610 118.700 -0.123 0.000 2.279 19 N HA 0.327 5.068 4.740 0.000 0.000 0.226 19 N C 1.304 176.909 175.510 0.159 0.000 1.126 19 N CA 0.510 53.599 53.050 0.065 0.000 0.846 19 N CB 0.503 38.730 38.487 -0.433 0.000 1.050 19 N HN 0.510 nan 8.380 nan 0.000 0.502 20 E N -0.319 119.916 120.200 0.059 0.000 2.204 20 E HA -0.033 4.317 4.350 0.000 0.000 0.195 20 E C 0.722 177.515 176.600 0.322 0.000 0.990 20 E CA 0.826 57.297 56.400 0.119 0.000 0.821 20 E CB -0.164 29.604 29.700 0.113 0.000 0.750 20 E HN 0.261 nan 8.360 nan 0.000 0.477 21 F N -0.349 119.712 119.950 0.186 0.000 2.502 21 F HA 0.107 4.634 4.527 0.000 0.000 0.298 21 F C 0.629 176.716 175.800 0.478 0.000 1.111 21 F CA -0.216 57.957 58.000 0.289 0.000 1.445 21 F CB -0.739 38.244 39.000 -0.029 0.000 1.081 21 F HN -0.110 nan 8.300 nan 0.000 0.558 22 F N -0.071 120.200 119.950 0.535 0.000 2.406 22 F HA 0.301 4.828 4.527 0.000 0.000 0.327 22 F C 0.966 176.970 175.800 0.340 0.000 1.153 22 F CA -1.063 57.087 58.000 0.250 0.000 1.218 22 F CB 0.484 39.528 39.000 0.073 0.000 1.215 22 F HN -0.057 nan 8.300 nan 0.000 0.570 23 C N -0.428 119.292 119.300 0.701 0.000 2.719 23 C HA 0.615 5.076 4.460 0.000 0.000 0.327 23 C C -0.694 174.595 174.990 0.498 0.000 1.238 23 C CA -1.097 58.226 59.018 0.509 0.000 1.727 23 C CB 1.248 29.259 27.740 0.451 0.000 2.256 23 C HN 0.828 nan 8.230 nan 0.000 0.489 24 E N 1.401 121.809 120.200 0.346 0.000 2.180 24 E HA 0.379 4.729 4.350 0.000 0.000 0.283 24 E C -0.454 176.277 176.600 0.218 0.000 1.061 24 E CA -0.236 56.340 56.400 0.293 0.000 0.861 24 E CB 1.265 31.073 29.700 0.179 0.000 1.056 24 E HN 0.552 nan 8.360 nan 0.000 0.407 25 V N 4.245 124.229 119.914 0.116 0.000 2.572 25 V HA -0.051 4.069 4.120 0.000 0.000 0.291 25 V C 0.326 176.264 176.094 -0.259 0.000 1.039 25 V CA -0.306 61.681 62.300 -0.522 0.000 1.055 25 V CB 0.543 31.988 31.823 -0.630 0.000 0.969 25 V HN 0.617 nan 8.190 nan 0.000 0.482 26 D N 3.764 124.010 120.400 -0.255 0.000 2.487 26 D HA -0.023 4.617 4.640 0.000 0.000 0.243 26 D C 1.141 177.470 176.300 0.048 0.000 1.154 26 D CA 0.345 54.362 54.000 0.029 0.000 0.876 26 D CB 0.854 41.757 40.800 0.171 0.000 1.161 26 D HN 0.747 nan 8.370 nan 0.000 0.478 27 E N 2.068 122.311 120.200 0.071 0.000 2.070 27 E HA -0.254 4.096 4.350 0.000 0.000 0.197 27 E C 1.247 177.894 176.600 0.080 0.000 1.004 27 E CA 1.452 57.894 56.400 0.070 0.000 0.805 27 E CB 0.232 29.969 29.700 0.062 0.000 0.744 27 E HN 0.559 nan 8.360 nan 0.000 0.451 28 D N -0.221 120.238 120.400 0.098 0.000 2.182 28 D HA -0.251 4.389 4.640 0.000 0.000 0.201 28 D C 1.982 178.354 176.300 0.120 0.000 0.986 28 D CA 1.076 55.134 54.000 0.097 0.000 0.847 28 D CB -0.898 39.964 40.800 0.103 0.000 0.942 28 D HN 0.389 nan 8.370 nan 0.000 0.467 29 Y N 1.569 121.900 120.300 0.050 0.000 2.181 29 Y HA -0.123 4.428 4.550 0.000 0.000 0.288 29 Y C 2.380 178.297 175.900 0.028 0.000 1.146 29 Y CA 1.434 59.577 58.100 0.072 0.000 1.164 29 Y CB -0.258 38.264 38.460 0.103 0.000 0.982 29 Y HN -0.120 nan 8.280 nan 0.000 0.515 30 I N 0.019 120.647 120.570 0.096 0.000 2.353 30 I HA -0.291 3.879 4.170 0.000 0.000 0.248 30 I C 2.167 178.259 176.117 -0.042 0.000 1.119 30 I CA 1.313 62.617 61.300 0.006 0.000 1.417 30 I CB -0.507 37.517 38.000 0.040 0.000 1.078 30 I HN 0.316 nan 8.210 nan 0.000 0.421 31 Q N 0.112 119.904 119.800 -0.013 0.000 2.291 31 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 31 Q C 0.719 176.708 176.000 -0.018 0.000 0.970 31 Q CA 0.591 56.386 55.803 -0.012 0.000 0.876 31 Q CB -0.151 28.591 28.738 0.007 0.000 0.935 31 Q HN 0.366 nan 8.270 nan 0.000 0.455 32 D N 1.047 121.422 120.400 -0.042 0.000 2.344 32 D HA -0.006 4.634 4.640 0.000 0.000 0.253 32 D C 0.328 176.609 176.300 -0.031 0.000 1.255 32 D CA 0.178 54.162 54.000 -0.026 0.000 0.894 32 D CB 0.764 41.542 40.800 -0.036 0.000 1.067 32 D HN 0.037 nan 8.370 nan 0.000 0.492 33 K N 2.796 123.209 120.400 0.020 0.000 2.160 33 K HA -0.206 4.114 4.320 0.000 0.000 0.206 33 K C 1.709 178.335 176.600 0.045 0.000 1.047 33 K CA 0.926 57.233 56.287 0.034 0.000 0.930 33 K CB -0.127 32.405 32.500 0.054 0.000 0.720 33 K HN 0.419 nan 8.250 nan 0.000 0.450 34 F N 2.777 122.683 119.950 -0.074 0.000 2.250 34 F HA -0.167 4.360 4.527 0.000 0.000 0.301 34 F C 1.506 177.246 175.800 -0.100 0.000 1.077 34 F CA 1.277 59.233 58.000 -0.072 0.000 1.348 34 F CB -0.126 38.838 39.000 -0.059 0.000 1.040 34 F HN 0.049 nan 8.300 nan 0.000 0.509 35 N N 0.401 118.936 118.700 -0.274 0.000 2.409 35 N HA -0.022 4.718 4.740 0.000 0.000 0.179 35 N C 1.551 176.875 175.510 -0.309 0.000 1.032 35 N CA 1.006 53.791 53.050 -0.442 0.000 0.898 35 N CB -0.146 37.862 38.487 -0.797 0.000 0.971 35 N HN 0.372 nan 8.380 nan 0.000 0.441 36 L N 1.046 122.148 121.223 -0.202 0.000 2.667 36 L HA 0.143 4.483 4.340 0.000 0.000 0.232 36 L C 0.301 177.102 176.870 -0.114 0.000 1.138 36 L CA -0.129 54.654 54.840 -0.095 0.000 0.921 36 L CB -0.576 41.494 42.059 0.018 0.000 1.180 36 L HN -0.009 nan 8.230 nan 0.000 0.487 37 T N -1.094 113.356 114.554 -0.173 0.000 2.822 37 T HA 0.298 4.648 4.350 0.000 0.000 0.288 37 T C 1.330 175.943 174.700 -0.145 0.000 0.991 37 T CA 0.588 62.596 62.100 -0.154 0.000 1.176 37 T CB 1.134 69.901 68.868 -0.169 0.000 0.951 37 T HN 0.538 nan 8.240 nan 0.000 0.526 38 G N 2.709 111.422 108.800 -0.144 0.000 2.279 38 G HA2 -0.262 3.698 3.960 0.000 0.000 0.223 38 G HA3 -0.262 3.698 3.960 0.000 0.000 0.223 38 G C 0.763 175.582 174.900 -0.135 0.000 1.015 38 G CA 0.107 45.132 45.100 -0.124 0.000 0.621 38 G HN 0.678 nan 8.290 nan 0.000 0.506 39 L N 2.091 123.232 121.223 -0.137 0.000 2.109 39 L HA -0.000 4.340 4.340 0.000 0.000 0.207 39 L C 2.703 179.437 176.870 -0.227 0.000 1.086 39 L CA 1.514 56.298 54.840 -0.095 0.000 0.760 39 L CB -0.609 41.456 42.059 0.009 0.000 0.910 39 L HN 0.591 nan 8.230 nan 0.000 0.437 40 N N 0.733 119.062 118.700 -0.618 0.000 2.651 40 N HA -0.202 4.539 4.740 0.000 0.000 0.193 40 N C 0.666 175.836 175.510 -0.567 0.000 1.149 40 N CA 1.005 53.252 53.050 -1.340 0.000 0.933 40 N CB -0.229 37.277 38.487 -1.635 0.000 0.974 40 N HN 0.568 nan 8.380 nan 0.000 0.448 41 E N -0.319 119.706 120.200 -0.291 0.000 2.693 41 E HA 0.112 4.463 4.350 0.000 0.000 0.214 41 E C 0.576 177.126 176.600 -0.083 0.000 0.990 41 E CA -0.072 56.234 56.400 -0.156 0.000 1.047 41 E CB 0.124 29.748 29.700 -0.127 0.000 1.039 41 E HN 0.446 nan 8.360 nan 0.000 0.475 42 Q N 0.396 120.160 119.800 -0.060 0.000 2.353 42 Q HA 0.161 4.501 4.340 0.000 0.000 0.240 42 Q C 0.746 176.761 176.000 0.026 0.000 0.868 42 Q CA 0.282 56.081 55.803 -0.007 0.000 0.944 42 Q CB 1.857 30.602 28.738 0.013 0.000 1.104 42 Q HN 0.204 nan 8.270 nan 0.000 0.531 43 V N -0.620 119.321 119.914 0.045 0.000 2.628 43 V HA 0.634 4.754 4.120 0.000 0.000 0.306 43 V C -2.737 173.376 176.094 0.031 0.000 1.045 43 V CA -2.560 59.780 62.300 0.067 0.000 0.905 43 V CB 1.683 33.576 31.823 0.117 0.000 0.997 43 V HN -0.077 nan 8.190 nan 0.000 0.436 44 P HA 0.329 nan 4.420 nan 0.000 0.278 44 P C -0.478 176.689 177.300 -0.222 0.000 1.238 44 P CA 0.285 63.233 63.100 -0.254 0.000 0.794 44 P CB 0.195 31.668 31.700 -0.379 0.000 0.955 45 H N -0.605 118.497 119.070 0.053 0.000 2.820 45 H HA -0.221 4.335 4.556 0.000 0.000 0.295 45 H C 0.901 176.241 175.328 0.019 0.000 1.187 45 H CA 0.754 56.817 56.048 0.026 0.000 1.144 45 H CB -2.635 27.124 29.762 -0.006 0.000 1.354 45 H HN 0.584 nan 8.280 nan 0.000 0.395 46 Y N 1.560 121.861 120.300 0.001 0.000 2.132 46 Y HA -0.336 4.214 4.550 0.000 0.000 0.280 46 Y C 2.645 178.528 175.900 -0.028 0.000 1.193 46 Y CA 2.871 60.956 58.100 -0.024 0.000 1.157 46 Y CB -0.204 38.234 38.460 -0.038 0.000 0.966 46 Y HN 0.387 nan 8.280 nan 0.000 0.511 47 R N -0.092 120.392 120.500 -0.027 0.000 2.070 47 R HA -0.225 4.115 4.340 0.000 0.000 0.232 47 R C 2.271 178.462 176.300 -0.181 0.000 1.138 47 R CA 2.285 58.317 56.100 -0.113 0.000 0.936 47 R CB -0.348 29.960 30.300 0.013 0.000 0.839 47 R HN 0.479 nan 8.270 nan 0.000 0.429 48 Q N -0.292 119.447 119.800 -0.101 0.000 2.170 48 Q HA -0.078 4.263 4.340 0.000 0.000 0.203 48 Q C 2.045 177.930 176.000 -0.192 0.000 0.976 48 Q CA 1.626 57.355 55.803 -0.123 0.000 0.858 48 Q CB -0.083 28.607 28.738 -0.080 0.000 0.907 48 Q HN 0.455 nan 8.270 nan 0.000 0.433 49 A N 0.728 123.426 122.820 -0.204 0.000 1.898 49 A HA -0.137 4.184 4.320 0.000 0.000 0.216 49 A C 2.003 179.340 177.584 -0.412 0.000 1.181 49 A CA 1.075 52.948 52.037 -0.274 0.000 0.620 49 A CB -0.521 18.364 19.000 -0.191 0.000 0.819 49 A HN 0.356 nan 8.150 nan 0.000 0.442 50 L N 0.120 121.051 121.223 -0.487 0.000 2.201 50 L HA -0.090 4.250 4.340 0.000 0.000 0.212 50 L C 1.416 178.070 176.870 -0.359 0.000 1.105 50 L CA 2.336 56.882 54.840 -0.490 0.000 0.775 50 L CB -0.762 40.898 42.059 -0.665 0.000 0.913 50 L HN 0.357 nan 8.230 nan 0.000 0.440 51 D N -0.973 119.244 120.400 -0.305 0.000 2.117 51 D HA -0.219 4.422 4.640 0.000 0.000 0.198 51 D C 2.204 178.350 176.300 -0.257 0.000 0.982 51 D CA 1.624 55.488 54.000 -0.226 0.000 0.828 51 D CB -0.120 40.577 40.800 -0.172 0.000 0.967 51 D HN 0.363 nan 8.370 nan 0.000 0.464 52 M N -0.014 119.384 119.600 -0.337 0.000 2.117 52 M HA -0.130 4.351 4.480 0.000 0.000 0.262 52 M C 1.691 177.594 176.300 -0.661 0.000 1.065 52 M CA 1.365 56.407 55.300 -0.430 0.000 1.114 52 M CB 0.014 32.332 32.600 -0.470 0.000 1.361 52 M HN 0.030 nan 8.290 nan 0.000 0.408 53 I N 0.116 120.210 120.570 -0.794 0.000 2.286 53 I HA -0.283 3.887 4.170 0.000 0.000 0.248 53 I C 1.691 177.659 176.117 -0.248 0.000 1.115 53 I CA 1.095 61.916 61.300 -0.799 0.000 1.392 53 I CB -0.252 37.379 38.000 -0.615 0.000 1.065 53 I HN 0.342 nan 8.210 nan 0.000 0.418 54 L N 0.086 121.188 121.223 -0.200 0.000 2.611 54 L HA 0.072 4.413 4.340 0.000 0.000 0.229 54 L C -0.289 176.551 176.870 -0.049 0.000 1.137 54 L CA 0.048 54.839 54.840 -0.082 0.000 0.901 54 L CB -0.262 41.744 42.059 -0.088 0.000 1.098 54 L HN 0.242 nan 8.230 nan 0.000 0.456 55 D N 1.540 121.902 120.400 -0.063 0.000 2.956 55 D HA -0.145 4.496 4.640 0.000 0.000 0.240 55 D C -0.496 175.776 176.300 -0.046 0.000 1.141 55 D CA 0.841 54.822 54.000 -0.030 0.000 0.820 55 D CB -0.928 39.884 40.800 0.020 0.000 0.988 55 D HN 0.235 nan 8.370 nan 0.000 0.417 56 L N -0.198 120.982 121.223 -0.073 0.000 2.301 56 L HA 0.410 4.750 4.340 0.000 0.000 0.264 56 L C 0.846 177.677 176.870 -0.065 0.000 1.016 56 L CA -1.200 53.602 54.840 -0.064 0.000 0.821 56 L CB 1.440 43.456 42.059 -0.073 0.000 1.346 56 L HN -0.125 nan 8.230 nan 0.000 0.429 57 E N 3.347 123.516 120.200 -0.052 0.000 2.694 57 E HA 0.024 4.374 4.350 0.000 0.000 0.250 57 E C -2.011 174.554 176.600 -0.059 0.000 0.963 57 E CA -0.636 55.734 56.400 -0.049 0.000 0.949 57 E CB 0.146 29.823 29.700 -0.039 0.000 0.911 57 E HN 0.208 nan 8.360 nan 0.000 0.500 69 S N -0.461 115.210 115.700 -0.048 0.000 2.355 69 S HA -0.011 4.459 4.470 0.000 0.000 0.216 69 S C 0.852 175.439 174.600 -0.021 0.000 1.037 69 S CA 1.516 59.689 58.200 -0.045 0.000 0.955 69 S CB 0.050 63.230 63.200 -0.033 0.000 0.877 69 S HN 0.465 nan 8.310 nan 0.000 0.488 70 D N 1.730 122.132 120.400 0.004 0.000 2.190 70 D HA -0.088 4.552 4.640 0.000 0.000 0.200 70 D C 1.791 178.121 176.300 0.050 0.000 0.992 70 D CA 1.013 55.035 54.000 0.037 0.000 0.854 70 D CB -0.293 40.532 40.800 0.041 0.000 0.936 70 D HN 0.367 nan 8.370 nan 0.000 0.462 71 L N 0.021 121.262 121.223 0.029 0.000 2.201 71 L HA -0.082 4.258 4.340 0.000 0.000 0.212 71 L C 2.186 179.091 176.870 0.058 0.000 1.105 71 L CA 0.638 55.510 54.840 0.054 0.000 0.775 71 L CB -0.226 41.859 42.059 0.044 0.000 0.913 71 L HN 0.127 nan 8.230 nan 0.000 0.440 72 I N -0.524 120.037 120.570 -0.015 0.000 2.406 72 I HA -0.182 3.988 4.170 0.000 0.000 0.249 72 I C 2.278 178.411 176.117 0.027 0.000 1.122 72 I CA 0.881 62.166 61.300 -0.026 0.000 1.431 72 I CB -0.113 37.823 38.000 -0.107 0.000 1.087 72 I HN 0.258 nan 8.210 nan 0.000 0.424 73 E N 0.717 120.956 120.200 0.065 0.000 2.110 73 E HA -0.263 4.087 4.350 0.000 0.000 0.193 73 E C 2.154 178.876 176.600 0.203 0.000 0.988 73 E CA 1.124 57.618 56.400 0.157 0.000 0.804 73 E CB -0.074 29.731 29.700 0.174 0.000 0.745 73 E HN 0.555 nan 8.360 nan 0.000 0.458 74 Q N 0.390 120.288 119.800 0.163 0.000 2.050 74 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 74 Q C 2.313 178.405 176.000 0.154 0.000 0.980 74 Q CA 1.342 57.251 55.803 0.176 0.000 0.840 74 Q CB -0.211 28.618 28.738 0.152 0.000 0.898 74 Q HN 0.246 nan 8.270 nan 0.000 0.424 75 A N 1.259 124.153 122.820 0.123 0.000 1.908 75 A HA -0.162 4.158 4.320 0.000 0.000 0.218 75 A C 2.315 179.906 177.584 0.011 0.000 1.181 75 A CA 1.691 53.784 52.037 0.092 0.000 0.627 75 A CB -0.839 18.238 19.000 0.129 0.000 0.818 75 A HN 0.406 nan 8.150 nan 0.000 0.445 76 A N -0.569 122.228 122.820 -0.037 0.000 1.933 76 A HA -0.162 4.159 4.320 0.000 0.000 0.218 76 A C 2.010 179.529 177.584 -0.109 0.000 1.175 76 A CA 1.764 53.666 52.037 -0.225 0.000 0.628 76 A CB -0.490 18.263 19.000 -0.410 0.000 0.814 76 A HN 0.677 nan 8.150 nan 0.000 0.444 77 E N -0.777 119.493 120.200 0.117 0.000 2.077 77 E HA -0.214 4.136 4.350 0.000 0.000 0.193 77 E C 2.031 178.605 176.600 -0.044 0.000 0.989 77 E CA 1.434 57.898 56.400 0.107 0.000 0.800 77 E CB -0.192 29.691 29.700 0.304 0.000 0.746 77 E HN 0.670 nan 8.360 nan 0.000 0.452 78 M N 0.307 119.928 119.600 0.035 0.000 2.132 78 M HA -0.135 4.345 4.480 0.000 0.000 0.263 78 M C 2.208 178.437 176.300 -0.119 0.000 1.065 78 M CA 1.023 56.337 55.300 0.024 0.000 1.122 78 M CB -0.024 32.675 32.600 0.165 0.000 1.365 78 M HN 0.271 nan 8.290 nan 0.000 0.411 79 L N -0.043 121.134 121.223 -0.077 0.000 2.083 79 L HA -0.201 4.139 4.340 0.000 0.000 0.209 79 L C 2.179 178.954 176.870 -0.159 0.000 1.083 79 L CA 1.933 56.723 54.840 -0.084 0.000 0.752 79 L CB -1.279 40.724 42.059 -0.093 0.000 0.899 79 L HN 0.468 nan 8.230 nan 0.000 0.433 80 Y N 0.200 120.296 120.300 -0.339 0.000 2.224 80 Y HA -0.052 4.498 4.550 0.000 0.000 0.289 80 Y C 2.265 177.959 175.900 -0.343 0.000 1.146 80 Y CA 1.621 59.511 58.100 -0.350 0.000 1.182 80 Y CB -0.776 37.412 38.460 -0.453 0.000 0.983 80 Y HN 0.203 nan 8.280 nan 0.000 0.524 81 G N 0.490 108.926 108.800 -0.607 0.000 2.459 81 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 81 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 81 G C 1.701 176.388 174.900 -0.356 0.000 1.183 81 G CA 1.287 45.859 45.100 -0.880 0.000 0.776 81 G HN 0.446 nan 8.290 nan 0.000 0.552 82 L N 0.134 121.230 121.223 -0.212 0.000 2.042 82 L HA -0.081 4.259 4.340 0.000 0.000 0.210 82 L C 2.891 179.750 176.870 -0.018 0.000 1.076 82 L CA 0.815 55.670 54.840 0.024 0.000 0.749 82 L CB -0.433 41.660 42.059 0.058 0.000 0.893 82 L HN 0.221 nan 8.230 nan 0.000 0.432 83 I N -1.226 119.285 120.570 -0.098 0.000 2.252 83 I HA -0.323 3.848 4.170 0.000 0.000 0.245 83 I C 2.690 178.760 176.117 -0.079 0.000 1.102 83 I CA 1.155 62.421 61.300 -0.057 0.000 1.385 83 I CB -0.612 37.320 38.000 -0.112 0.000 1.064 83 I HN 0.367 nan 8.210 nan 0.000 0.414 84 H N 1.540 120.400 119.070 -0.350 0.000 2.352 84 H HA -0.203 4.353 4.556 0.000 0.000 0.299 84 H C 2.233 177.465 175.328 -0.160 0.000 1.097 84 H CA 1.827 57.700 56.048 -0.292 0.000 1.311 84 H CB 0.248 29.817 29.762 -0.321 0.000 1.377 84 H HN 0.347 nan 8.280 nan 0.000 0.504 85 A N 1.592 124.360 122.820 -0.087 0.000 1.865 85 A HA -0.217 4.104 4.320 0.000 0.000 0.217 85 A C 2.645 180.176 177.584 -0.088 0.000 1.191 85 A CA 1.770 53.753 52.037 -0.091 0.000 0.623 85 A CB -0.528 18.497 19.000 0.041 0.000 0.826 85 A HN 0.469 nan 8.150 nan 0.000 0.444 86 R N -2.382 118.110 120.500 -0.013 0.000 2.062 86 R HA -0.126 4.214 4.340 0.000 0.000 0.231 86 R C 2.206 178.501 176.300 -0.009 0.000 1.136 86 R CA 1.522 57.644 56.100 0.036 0.000 0.948 86 R CB -0.797 29.579 30.300 0.127 0.000 0.845 86 R HN 0.600 nan 8.270 nan 0.000 0.430 87 Y N 2.725 122.887 120.300 -0.231 0.000 2.096 87 Y HA -0.256 4.294 4.550 0.000 0.000 0.278 87 Y C 1.990 177.630 175.900 -0.433 0.000 1.192 87 Y CA 1.952 59.705 58.100 -0.578 0.000 1.143 87 Y CB -0.418 37.631 38.460 -0.685 0.000 0.963 87 Y HN 0.144 nan 8.280 nan 0.000 0.505 88 I N -1.932 118.344 120.570 -0.490 0.000 3.528 88 I HA -0.044 4.127 4.170 0.000 0.000 0.298 88 I C 1.046 177.054 176.117 -0.181 0.000 1.281 88 I CA 0.815 61.824 61.300 -0.486 0.000 1.269 88 I CB -0.552 37.015 38.000 -0.722 0.000 1.013 88 I HN 0.227 nan 8.210 nan 0.000 0.512 89 L N 0.774 121.901 121.223 -0.159 0.000 2.609 89 L HA 0.168 4.508 4.340 0.000 0.000 0.230 89 L C 1.340 178.162 176.870 -0.080 0.000 1.087 89 L CA 0.165 54.978 54.840 -0.044 0.000 0.874 89 L CB 0.037 42.088 42.059 -0.013 0.000 1.114 89 L HN 0.411 nan 8.230 nan 0.000 0.488 90 T N -3.462 110.992 114.554 -0.167 0.000 2.904 90 T HA 0.099 4.449 4.350 0.000 0.000 0.290 90 T C 1.142 175.746 174.700 -0.160 0.000 1.018 90 T CA -0.562 61.460 62.100 -0.131 0.000 1.075 90 T CB 0.894 69.676 68.868 -0.143 0.000 0.986 90 T HN 0.033 nan 8.240 nan 0.000 0.523 91 N N 0.994 119.647 118.700 -0.078 0.000 2.192 91 N HA -0.146 4.594 4.740 0.000 0.000 0.188 91 N C 1.860 177.327 175.510 -0.072 0.000 1.013 91 N CA 0.751 53.768 53.050 -0.054 0.000 0.863 91 N CB -0.263 38.212 38.487 -0.019 0.000 0.990 91 N HN 0.511 nan 8.380 nan 0.000 0.430 92 R N 1.143 121.567 120.500 -0.127 0.000 2.062 92 R HA -0.004 4.336 4.340 0.000 0.000 0.226 92 R C 2.138 178.260 176.300 -0.298 0.000 1.125 92 R CA 1.264 57.285 56.100 -0.131 0.000 0.966 92 R CB -0.972 29.298 30.300 -0.050 0.000 0.861 92 R HN 0.213 nan 8.270 nan 0.000 0.433 93 G N 1.446 109.824 108.800 -0.703 0.000 2.433 93 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 93 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 93 G C 1.732 176.439 174.900 -0.321 0.000 1.186 93 G CA 0.855 45.421 45.100 -0.890 0.000 0.779 93 G HN 0.313 nan 8.290 nan 0.000 0.543 94 I N 1.539 121.993 120.570 -0.193 0.000 2.248 94 I HA -0.258 3.912 4.170 0.000 0.000 0.248 94 I C 3.300 179.401 176.117 -0.026 0.000 1.107 94 I CA 1.015 62.306 61.300 -0.016 0.000 1.373 94 I CB -0.262 37.748 38.000 0.016 0.000 1.055 94 I HN 0.265 nan 8.210 nan 0.000 0.418 95 A N 0.267 123.072 122.820 -0.025 0.000 1.908 95 A HA -0.264 4.057 4.320 0.000 0.000 0.218 95 A C 2.269 179.843 177.584 -0.016 0.000 1.181 95 A CA 1.643 53.670 52.037 -0.016 0.000 0.627 95 A CB -0.604 18.409 19.000 0.022 0.000 0.818 95 A HN 0.487 nan 8.150 nan 0.000 0.445 96 Q N -1.334 118.470 119.800 0.008 0.000 2.079 96 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 96 Q C 2.203 178.267 176.000 0.107 0.000 0.974 96 Q CA 1.416 57.259 55.803 0.068 0.000 0.840 96 Q CB -0.273 28.534 28.738 0.116 0.000 0.898 96 Q HN 0.553 nan 8.270 nan 0.000 0.430 97 M N 0.294 119.963 119.600 0.115 0.000 2.175 97 M HA -0.119 4.361 4.480 0.000 0.000 0.264 97 M C 2.223 178.667 176.300 0.240 0.000 1.063 97 M CA 0.944 56.394 55.300 0.251 0.000 1.119 97 M CB -0.925 31.824 32.600 0.249 0.000 1.377 97 M HN 0.236 nan 8.290 nan 0.000 0.415 98 L N 0.836 122.080 121.223 0.034 0.000 2.127 98 L HA -0.177 4.163 4.340 0.000 0.000 0.211 98 L C 2.260 179.143 176.870 0.022 0.000 1.089 98 L CA 1.953 56.726 54.840 -0.112 0.000 0.757 98 L CB -0.762 41.024 42.059 -0.454 0.000 0.899 98 L HN 0.218 nan 8.230 nan 0.000 0.434 99 E N 0.280 120.503 120.200 0.039 0.000 2.017 99 E HA -0.226 4.124 4.350 0.000 0.000 0.193 99 E C 2.123 178.764 176.600 0.069 0.000 0.997 99 E CA 1.889 58.320 56.400 0.051 0.000 0.804 99 E CB -0.191 29.539 29.700 0.051 0.000 0.757 99 E HN 0.524 nan 8.360 nan 0.000 0.448 100 K N -0.692 119.757 120.400 0.080 0.000 2.103 100 K HA -0.212 4.108 4.320 0.000 0.000 0.207 100 K C 2.305 178.881 176.600 -0.040 0.000 1.048 100 K CA 1.482 57.734 56.287 -0.058 0.000 0.930 100 K CB -0.541 31.851 32.500 -0.180 0.000 0.716 100 K HN 0.195 nan 8.250 nan 0.000 0.444 101 Y N 2.538 122.906 120.300 0.115 0.000 2.128 101 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 101 Y C 2.027 177.973 175.900 0.077 0.000 1.154 101 Y CA 1.699 59.914 58.100 0.191 0.000 1.149 101 Y CB -0.309 38.248 38.460 0.162 0.000 0.976 101 Y HN 0.090 nan 8.280 nan 0.000 0.505 102 Q N -0.675 119.138 119.800 0.020 0.000 2.291 102 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 102 Q C 1.644 177.616 176.000 -0.047 0.000 0.976 102 Q CA 1.231 57.009 55.803 -0.041 0.000 0.875 102 Q CB -0.003 28.781 28.738 0.076 0.000 0.927 102 Q HN 0.517 nan 8.270 nan 0.000 0.450 103 Q N -1.108 118.660 119.800 -0.053 0.000 2.360 103 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 103 Q C 0.917 176.878 176.000 -0.064 0.000 0.915 103 Q CA 0.752 56.529 55.803 -0.044 0.000 0.943 103 Q CB 0.860 29.567 28.738 -0.052 0.000 1.064 103 Q HN 0.467 nan 8.270 nan 0.000 0.511 104 G N 1.894 110.601 108.800 -0.155 0.000 2.198 104 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 104 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 104 G C 0.290 174.976 174.900 -0.357 0.000 1.025 104 G CA 0.541 45.451 45.100 -0.317 0.000 0.769 104 G HN 0.279 nan 8.290 nan 0.000 0.507 105 D N -0.601 119.559 120.400 -0.399 0.000 2.263 105 D HA 0.008 4.648 4.640 0.000 0.000 0.208 105 D C 1.838 177.823 176.300 -0.526 0.000 0.971 105 D CA 0.970 54.675 54.000 -0.491 0.000 0.867 105 D CB -0.185 40.186 40.800 -0.714 0.000 0.929 105 D HN 0.532 nan 8.370 nan 0.000 0.492 106 F N -0.438 119.402 119.950 -0.184 0.000 2.749 106 F HA 0.389 4.916 4.527 0.000 0.000 0.300 106 F C 1.566 177.153 175.800 -0.355 0.000 1.103 106 F CA 0.332 58.095 58.000 -0.394 0.000 1.342 106 F CB 0.133 38.868 39.000 -0.441 0.000 1.098 106 F HN -0.068 nan 8.300 nan 0.000 0.586 107 G N -0.356 108.267 108.800 -0.295 0.000 2.603 107 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 107 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 107 G C -1.490 173.041 174.900 -0.615 0.000 1.286 107 G CA -1.274 43.614 45.100 -0.353 0.000 0.871 107 G HN 0.026 nan 8.290 nan 0.000 0.568 108 Y N -1.181 119.115 120.300 -0.006 0.000 2.509 108 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 108 Y C 1.206 177.045 175.900 -0.102 0.000 1.038 108 Y CA -0.533 57.543 58.100 -0.040 0.000 1.089 108 Y CB 1.667 40.100 38.460 -0.045 0.000 1.241 108 Y HN 0.882 nan 8.280 nan 0.000 0.468 109 C N 5.810 125.108 119.300 -0.004 0.000 2.596 109 C HA 0.074 4.534 4.460 0.000 0.000 0.414 109 C C -0.626 174.236 174.990 -0.212 0.000 1.396 109 C CA -1.127 57.760 59.018 -0.218 0.000 1.698 109 C CB -0.063 27.560 27.740 -0.195 0.000 2.572 109 C HN 0.717 nan 8.230 nan 0.000 0.604 110 P HA -0.047 nan 4.420 nan 0.000 0.229 110 P C 0.213 177.405 177.300 -0.179 0.000 1.160 110 P CA 0.666 63.638 63.100 -0.213 0.000 0.777 110 P CB -0.026 31.558 31.700 -0.193 0.000 0.814 111 R N 0.278 120.649 120.500 -0.215 0.000 2.502 111 R HA 0.056 4.396 4.340 0.000 0.000 0.292 111 R C 1.469 177.684 176.300 -0.141 0.000 0.998 111 R CA -0.321 55.712 56.100 -0.112 0.000 1.056 111 R CB 0.604 30.885 30.300 -0.031 0.000 0.939 111 R HN -0.067 nan 8.270 nan 0.000 0.411 112 V N 4.004 123.778 119.914 -0.233 0.000 2.392 112 V HA -0.268 3.852 4.120 0.000 0.000 0.249 112 V C 1.184 177.062 176.094 -0.361 0.000 1.059 112 V CA 1.736 63.821 62.300 -0.359 0.000 1.051 112 V CB -0.489 30.993 31.823 -0.568 0.000 0.658 112 V HN 0.717 nan 8.190 nan 0.000 0.455 113 Y N -2.233 118.058 120.300 -0.015 0.000 2.546 113 Y HA 0.040 4.590 4.550 0.000 0.000 0.287 113 Y C 2.292 178.182 175.900 -0.017 0.000 1.158 113 Y CA -0.033 58.059 58.100 -0.013 0.000 1.307 113 Y CB -0.876 37.581 38.460 -0.006 0.000 1.036 113 Y HN 0.218 nan 8.280 nan 0.000 0.532 114 C N -0.058 119.282 119.300 0.067 0.000 2.562 114 C HA 0.002 4.463 4.460 0.000 0.000 0.266 114 C C 0.779 175.781 174.990 0.020 0.000 1.382 114 C CA 0.246 59.284 59.018 0.034 0.000 1.742 114 C CB -1.393 26.339 27.740 -0.014 0.000 1.812 114 C HN 0.548 nan 8.230 nan 0.000 0.559 115 E N 1.306 121.508 120.200 0.003 0.000 2.210 115 E HA -0.212 4.138 4.350 0.000 0.000 0.201 115 E C -0.171 176.416 176.600 -0.023 0.000 1.339 115 E CA 0.198 56.590 56.400 -0.014 0.000 0.699 115 E CB -1.580 28.125 29.700 0.008 0.000 1.126 115 E HN 0.659 nan 8.360 nan 0.000 0.355 116 N N 0.028 118.711 118.700 -0.028 0.000 2.725 116 N HA -0.214 4.526 4.740 0.000 0.000 0.251 116 N C -0.048 175.539 175.510 0.128 0.000 1.031 116 N CA 1.549 54.600 53.050 0.002 0.000 0.720 116 N CB -0.431 37.940 38.487 -0.194 0.000 0.930 116 N HN 0.580 nan 8.380 nan 0.000 0.543 117 Q N 1.521 121.386 119.800 0.109 0.000 2.297 117 Q HA 0.244 4.584 4.340 0.000 0.000 0.267 117 Q C -2.281 173.827 176.000 0.180 0.000 1.006 117 Q CA -1.044 54.836 55.803 0.127 0.000 0.896 117 Q CB 0.779 29.561 28.738 0.072 0.000 1.186 117 Q HN 0.217 nan 8.270 nan 0.000 0.392 118 P HA -0.002 nan 4.420 nan 0.000 0.271 118 P C -0.808 176.602 177.300 0.183 0.000 1.216 118 P CA 0.333 63.431 63.100 -0.003 0.000 0.776 118 P CB 0.740 32.280 31.700 -0.267 0.000 0.881 119 M N 1.810 121.484 119.600 0.122 0.000 2.706 119 M HA 0.463 4.943 4.480 0.000 0.000 0.304 119 M C -0.138 176.298 176.300 0.226 0.000 1.217 119 M CA -1.173 54.237 55.300 0.184 0.000 0.922 119 M CB 1.015 33.632 32.600 0.027 0.000 1.637 119 M HN 0.113 nan 8.290 nan 0.000 0.492 120 L N 1.912 123.172 121.223 0.062 0.000 2.342 120 L HA 0.651 4.992 4.340 0.000 0.000 0.271 120 L C -2.239 174.404 176.870 -0.379 0.000 1.008 120 L CA -1.946 52.737 54.840 -0.262 0.000 0.818 120 L CB 1.356 43.305 42.059 -0.184 0.000 1.296 120 L HN 0.371 nan 8.230 nan 0.000 0.427 121 P HA 0.422 nan 4.420 nan 0.000 0.276 121 P C -0.830 176.326 177.300 -0.240 0.000 1.244 121 P CA -0.308 62.393 63.100 -0.664 0.000 0.801 121 P CB 2.368 33.411 31.700 -1.095 0.000 1.006 122 I N -0.630 119.818 120.570 -0.203 0.000 2.984 122 I HA 0.586 4.756 4.170 0.000 0.000 0.303 122 I C -1.040 175.058 176.117 -0.031 0.000 1.381 122 I CA -0.856 60.421 61.300 -0.039 0.000 0.988 122 I CB 2.321 40.291 38.000 -0.050 0.000 1.307 122 I HN 0.465 nan 8.210 nan 0.000 0.460 123 G N 4.575 113.391 108.800 0.027 0.000 2.420 123 G HA2 0.526 4.486 3.960 0.000 0.000 0.331 123 G HA3 0.526 4.486 3.960 0.000 0.000 0.331 123 G C 0.068 174.964 174.900 -0.006 0.000 1.168 123 G CA -0.526 44.592 45.100 0.030 0.000 0.936 123 G HN 0.645 nan 8.290 nan 0.000 0.479 124 L N 0.515 121.731 121.223 -0.012 0.000 2.492 124 L HA 0.218 4.559 4.340 0.000 0.000 0.223 124 L C 1.317 178.177 176.870 -0.017 0.000 1.132 124 L CA 0.540 55.366 54.840 -0.022 0.000 0.850 124 L CB 0.264 42.309 42.059 -0.024 0.000 0.966 124 L HN 0.486 nan 8.230 nan 0.000 0.454 125 S N -1.671 114.025 115.700 -0.006 0.000 2.570 125 S HA 0.263 4.734 4.470 0.000 0.000 0.270 125 S C -0.474 174.132 174.600 0.010 0.000 1.149 125 S CA -0.726 57.473 58.200 -0.002 0.000 0.837 125 S CB 1.598 64.795 63.200 -0.005 0.000 1.124 125 S HN 0.056 nan 8.310 nan 0.000 0.465 126 D N 1.690 122.099 120.400 0.014 0.000 2.369 126 D HA 0.255 4.895 4.640 0.000 0.000 0.211 126 D C 0.048 176.366 176.300 0.030 0.000 1.077 126 D CA 0.365 54.383 54.000 0.028 0.000 0.842 126 D CB 0.275 41.091 40.800 0.026 0.000 0.947 126 D HN 0.500 nan 8.370 nan 0.000 0.509 127 I N 2.550 123.131 120.570 0.018 0.000 2.325 127 I HA 0.174 4.345 4.170 0.000 0.000 0.291 127 I C -2.258 173.866 176.117 0.012 0.000 1.019 127 I CA -1.962 59.351 61.300 0.020 0.000 1.302 127 I CB 1.160 39.168 38.000 0.014 0.000 1.401 127 I HN -0.422 nan 8.210 nan 0.000 0.485 128 P HA 0.034 nan 4.420 nan 0.000 0.267 128 P C 0.889 178.194 177.300 0.008 0.000 1.200 128 P CA 0.635 63.739 63.100 0.007 0.000 0.772 128 P CB 0.634 32.389 31.700 0.092 0.000 0.855 129 G N 1.462 110.255 108.800 -0.012 0.000 2.205 129 G HA2 -0.274 3.687 3.960 0.000 0.000 0.261 129 G HA3 -0.274 3.687 3.960 0.000 0.000 0.261 129 G C 1.163 176.065 174.900 0.003 0.000 0.980 129 G CA 0.134 45.240 45.100 0.011 0.000 0.632 129 G HN 0.482 nan 8.290 nan 0.000 0.533 130 E N 0.254 120.449 120.200 -0.008 0.000 2.008 130 E HA 0.389 4.739 4.350 0.000 0.000 0.191 130 E C 1.471 178.063 176.600 -0.013 0.000 0.986 130 E CA 1.582 57.977 56.400 -0.007 0.000 0.807 130 E CB -0.141 29.554 29.700 -0.007 0.000 0.766 130 E HN 1.338 nan 8.360 nan 0.000 0.450 131 A N 0.090 122.898 122.820 -0.020 0.000 2.587 131 A HA 0.581 4.901 4.320 0.000 0.000 0.293 131 A C -0.421 177.151 177.584 -0.020 0.000 1.087 131 A CA -0.706 51.318 52.037 -0.021 0.000 0.692 131 A CB 1.257 20.244 19.000 -0.022 0.000 1.291 131 A HN -0.032 nan 8.150 nan 0.000 0.407 132 M N 0.944 120.534 119.600 -0.016 0.000 2.227 132 M HA 0.285 4.766 4.480 0.000 0.000 0.316 132 M C 0.623 176.932 176.300 0.015 0.000 1.144 132 M CA -0.536 54.768 55.300 0.008 0.000 1.121 132 M CB 0.985 33.588 32.600 0.005 0.000 1.440 132 M HN 0.596 nan 8.290 nan 0.000 0.473 133 V N 3.645 123.580 119.914 0.036 0.000 2.788 133 V HA 0.028 4.148 4.120 0.000 0.000 0.307 133 V C 0.217 176.303 176.094 -0.013 0.000 1.069 133 V CA 0.526 62.806 62.300 -0.033 0.000 1.173 133 V CB 0.114 31.827 31.823 -0.183 0.000 0.925 133 V HN 0.692 nan 8.190 nan 0.000 0.492 134 K N 5.527 125.890 120.400 -0.063 0.000 2.346 134 K HA 0.646 4.966 4.320 0.000 0.000 0.238 134 K C -1.132 175.423 176.600 -0.075 0.000 1.039 134 K CA -0.709 55.565 56.287 -0.022 0.000 0.861 134 K CB 1.840 34.335 32.500 -0.009 0.000 1.278 134 K HN 0.611 nan 8.250 nan 0.000 0.460 135 L N 1.201 122.427 121.223 0.005 0.000 2.341 135 L HA 0.407 4.747 4.340 0.000 0.000 0.278 135 L C -0.961 175.995 176.870 0.143 0.000 1.005 135 L CA -1.116 53.720 54.840 -0.008 0.000 0.818 135 L CB 1.235 43.285 42.059 -0.016 0.000 1.259 135 L HN 0.487 nan 8.230 nan 0.000 0.418 136 Y N 3.423 123.716 120.300 -0.011 0.000 2.331 136 Y HA 0.383 4.934 4.550 0.000 0.000 0.338 136 Y C -0.242 175.720 175.900 0.104 0.000 0.976 136 Y CA -0.839 57.291 58.100 0.049 0.000 1.137 136 Y CB 1.376 39.826 38.460 -0.016 0.000 1.172 136 Y HN 0.665 nan 8.280 nan 0.000 0.478 137 C N 10.583 129.632 119.300 -0.419 0.000 2.303 137 C HA 0.404 4.865 4.460 0.000 0.000 0.341 137 C C -1.127 173.438 174.990 -0.708 0.000 1.244 137 C CA -2.138 56.682 59.018 -0.331 0.000 1.765 137 C CB 0.237 27.901 27.740 -0.127 0.000 2.379 137 C HN 0.848 nan 8.230 nan 0.000 0.530 138 P HA -0.096 nan 4.420 nan 0.000 0.226 138 P C 1.157 178.338 177.300 -0.198 0.000 1.153 138 P CA 1.210 64.155 63.100 -0.258 0.000 0.777 138 P CB 0.147 31.808 31.700 -0.065 0.000 0.794 139 K N 0.576 120.899 120.400 -0.129 0.000 2.029 139 K HA -0.063 4.258 4.320 0.000 0.000 0.205 139 K C 1.985 178.550 176.600 -0.058 0.000 1.042 139 K CA 1.762 58.008 56.287 -0.068 0.000 0.949 139 K CB -0.322 32.167 32.500 -0.018 0.000 0.740 139 K HN 0.211 nan 8.250 nan 0.000 0.442 140 C N 0.527 119.797 119.300 -0.050 0.000 2.626 140 C HA 0.405 4.866 4.460 0.000 0.000 0.266 140 C C 1.009 175.982 174.990 -0.028 0.000 1.317 140 C CA -0.568 58.448 59.018 -0.004 0.000 1.716 140 C CB -1.168 26.609 27.740 0.062 0.000 1.819 140 C HN 0.633 nan 8.230 nan 0.000 0.578 141 M N 1.294 120.811 119.600 -0.139 0.000 2.333 141 M HA -0.173 4.307 4.480 0.000 0.000 0.199 141 M C -0.498 175.782 176.300 -0.034 0.000 0.376 141 M CA 1.118 56.332 55.300 -0.143 0.000 0.440 141 M CB -1.792 30.857 32.600 0.080 0.000 1.506 141 M HN 0.646 nan 8.290 nan 0.000 0.889 142 D N -0.611 119.740 120.400 -0.082 0.000 2.467 142 D HA 0.721 5.361 4.640 0.000 0.000 0.245 142 D C -0.841 175.410 176.300 -0.081 0.000 1.038 142 D CA -0.365 53.601 54.000 -0.057 0.000 1.038 142 D CB 2.282 43.011 40.800 -0.118 0.000 1.278 142 D HN -0.040 nan 8.370 nan 0.000 0.564 143 V N 2.319 122.091 119.914 -0.236 0.000 2.417 143 V HA 0.360 4.480 4.120 0.000 0.000 0.291 143 V C -0.894 174.932 176.094 -0.446 0.000 1.024 143 V CA -0.493 61.713 62.300 -0.156 0.000 0.861 143 V CB 0.850 32.647 31.823 -0.043 0.000 0.985 143 V HN 0.396 nan 8.190 nan 0.000 0.436 144 Y N 1.327 121.630 120.300 0.005 0.000 2.587 144 Y HA 0.567 5.118 4.550 0.000 0.000 0.337 144 Y C 0.775 176.685 175.900 0.018 0.000 1.065 144 Y CA -0.927 57.178 58.100 0.008 0.000 1.126 144 Y CB 1.701 40.166 38.460 0.009 0.000 1.279 144 Y HN 0.456 nan 8.280 nan 0.000 0.489 145 T N 3.838 118.501 114.554 0.182 0.000 2.806 145 T HA 0.323 4.674 4.350 0.000 0.000 0.290 145 T C -2.541 172.292 174.700 0.221 0.000 0.966 145 T CA -1.365 60.819 62.100 0.139 0.000 1.060 145 T CB 0.674 69.578 68.868 0.061 0.000 0.927 145 T HN 0.230 nan 8.240 nan 0.000 0.485 146 P HA 0.043 nan 4.420 nan 0.000 0.262 146 P C 0.898 178.395 177.300 0.329 0.000 1.182 146 P CA -0.206 63.086 63.100 0.320 0.000 0.761 146 P CB 0.568 32.519 31.700 0.418 0.000 0.795 147 K N 1.191 121.729 120.400 0.231 0.000 2.097 147 K HA -0.068 4.252 4.320 0.000 0.000 0.206 147 K C 0.882 177.555 176.600 0.122 0.000 1.049 147 K CA 0.962 57.353 56.287 0.172 0.000 0.933 147 K CB -0.275 32.299 32.500 0.124 0.000 0.717 147 K HN 0.293 nan 8.250 nan 0.000 0.442 148 S N 1.153 116.909 115.700 0.093 0.000 2.513 148 S HA 0.082 4.552 4.470 0.000 0.000 0.276 148 S C 0.893 175.238 174.600 -0.426 0.000 1.254 148 S CA -0.440 57.709 58.200 -0.084 0.000 1.053 148 S CB 1.249 64.401 63.200 -0.080 0.000 0.958 148 S HN 0.447 nan 8.310 nan 0.000 0.491 149 S N 4.966 120.375 115.700 -0.485 0.000 2.507 149 S HA -0.130 4.340 4.470 0.000 0.000 0.235 149 S C 1.720 176.036 174.600 -0.474 0.000 0.988 149 S CA 0.610 58.347 58.200 -0.772 0.000 0.944 149 S CB -0.404 62.692 63.200 -0.173 0.000 0.762 149 S HN 0.891 nan 8.310 nan 0.000 0.526 150 R N 1.035 121.279 120.500 -0.426 0.000 2.237 150 R HA -0.030 4.310 4.340 0.000 0.000 0.219 150 R C 0.941 176.984 176.300 -0.428 0.000 1.080 150 R CA 1.588 57.447 56.100 -0.402 0.000 0.995 150 R CB -0.653 29.328 30.300 -0.531 0.000 0.875 150 R HN 0.595 nan 8.270 nan 0.000 0.462 151 H N -1.014 117.910 119.070 -0.243 0.000 2.549 151 H HA 0.185 4.741 4.556 0.000 0.000 0.279 151 H C 0.304 175.655 175.328 0.039 0.000 1.018 151 H CA -0.055 55.885 56.048 -0.181 0.000 1.175 151 H CB 0.365 29.954 29.762 -0.289 0.000 1.485 151 H HN 0.456 nan 8.280 nan 0.000 0.543 152 H N -0.616 118.484 119.070 0.051 0.000 2.547 152 H HA 0.031 4.587 4.556 0.000 0.000 0.274 152 H C 0.433 175.501 175.328 -0.432 0.000 1.024 152 H CA 0.274 56.225 56.048 -0.161 0.000 1.155 152 H CB 0.329 29.944 29.762 -0.244 0.000 1.344 152 H HN 0.540 nan 8.280 nan 0.000 0.598 153 H N -1.585 117.584 119.070 0.165 0.000 3.230 153 H HA 0.144 4.700 4.556 0.000 0.000 0.259 153 H C -0.025 175.405 175.328 0.170 0.000 1.195 153 H CA -0.171 55.959 56.048 0.137 0.000 1.112 153 H CB 0.887 30.709 29.762 0.101 0.000 1.638 153 H HN -0.002 nan 8.280 nan 0.000 0.624 154 T N 1.807 116.523 114.554 0.270 0.000 2.728 154 T HA 0.012 4.362 4.350 0.000 0.000 0.296 154 T C -0.017 174.823 174.700 0.232 0.000 0.940 154 T CA -0.533 61.771 62.100 0.340 0.000 1.013 154 T CB 0.844 69.917 68.868 0.342 0.000 0.912 154 T HN 0.264 nan 8.240 nan 0.000 0.484 155 D N 2.537 123.021 120.400 0.139 0.000 2.458 155 D HA 0.034 4.674 4.640 0.000 0.000 0.243 155 D C 1.370 177.635 176.300 -0.059 0.000 1.146 155 D CA 0.139 54.057 54.000 -0.136 0.000 0.877 155 D CB 1.223 41.672 40.800 -0.586 0.000 1.176 155 D HN 0.689 nan 8.370 nan 0.000 0.461 156 G N 2.895 111.696 108.800 0.003 0.000 2.534 156 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 156 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 156 G C 1.390 176.379 174.900 0.148 0.000 1.128 156 G CA 0.732 45.903 45.100 0.119 0.000 0.784 156 G HN 0.593 nan 8.290 nan 0.000 0.542 157 A N 0.228 123.029 122.820 -0.033 0.000 2.125 157 A HA 0.046 4.366 4.320 0.000 0.000 0.219 157 A C 1.820 179.507 177.584 0.171 0.000 1.156 157 A CA 0.790 52.837 52.037 0.017 0.000 0.671 157 A CB -0.452 18.519 19.000 -0.048 0.000 0.794 157 A HN 0.382 nan 8.150 nan 0.000 0.459 158 Y N -2.002 118.403 120.300 0.174 0.000 2.578 158 Y HA 0.165 4.715 4.550 0.000 0.000 0.297 158 Y C 0.905 176.573 175.900 -0.386 0.000 1.176 158 Y CA -0.330 57.761 58.100 -0.014 0.000 1.315 158 Y CB -0.667 37.845 38.460 0.085 0.000 1.031 158 Y HN 0.407 nan 8.280 nan 0.000 0.524 159 F N -1.468 118.572 119.950 0.150 0.000 2.819 159 F HA 0.489 5.016 4.527 0.000 0.000 0.325 159 F C 1.501 177.298 175.800 -0.005 0.000 1.041 159 F CA 0.068 58.064 58.000 -0.007 0.000 1.184 159 F CB 0.103 39.052 39.000 -0.085 0.000 1.019 159 F HN -0.076 nan 8.300 nan 0.000 0.590 160 G N 0.897 109.805 108.800 0.180 0.000 2.819 160 G HA2 -0.226 3.734 3.960 0.000 0.000 0.682 160 G HA3 -0.226 3.734 3.960 0.000 0.000 0.682 160 G C 0.733 175.679 174.900 0.077 0.000 1.481 160 G CA 0.014 45.177 45.100 0.105 0.000 0.904 160 G HN 0.402 nan 8.290 nan 0.000 0.563 161 T N -2.373 112.193 114.554 0.020 0.000 3.067 161 T HA 0.348 4.698 4.350 0.000 0.000 0.257 161 T C 1.997 176.634 174.700 -0.104 0.000 1.105 161 T CA 1.473 63.547 62.100 -0.043 0.000 1.104 161 T CB 0.478 69.317 68.868 -0.047 0.000 0.925 161 T HN 1.831 nan 8.240 nan 0.000 0.498 162 G N -0.183 108.587 108.800 -0.049 0.000 3.277 162 G HA2 0.262 4.223 3.960 0.000 0.000 0.243 162 G HA3 0.262 4.223 3.960 0.000 0.000 0.243 162 G C 0.689 175.552 174.900 -0.061 0.000 1.107 162 G CA -0.316 44.736 45.100 -0.080 0.000 0.771 162 G HN 0.368 nan 8.290 nan 0.000 0.544 163 F N 3.078 122.943 119.950 -0.142 0.000 2.046 163 F HA 0.019 4.546 4.527 0.000 0.000 0.297 163 F C -0.284 175.398 175.800 -0.196 0.000 1.123 163 F CA 0.928 58.837 58.000 -0.153 0.000 1.199 163 F CB -0.922 37.998 39.000 -0.133 0.000 0.972 163 F HN 0.056 nan 8.300 nan 0.000 0.474 164 P HA -0.194 nan 4.420 nan 0.000 0.216 164 P C 1.278 178.350 177.300 -0.381 0.000 1.150 164 P CA 2.264 64.903 63.100 -0.769 0.000 0.843 164 P CB -0.335 31.012 31.700 -0.589 0.000 0.787 165 H N -2.444 116.417 119.070 -0.347 0.000 2.395 165 H HA -0.009 4.547 4.556 0.000 0.000 0.299 165 H C 1.959 177.186 175.328 -0.168 0.000 1.070 165 H CA 0.493 56.440 56.048 -0.167 0.000 1.356 165 H CB -0.129 29.546 29.762 -0.144 0.000 1.401 165 H HN -0.004 nan 8.280 nan 0.000 0.524 166 M N 0.659 120.188 119.600 -0.118 0.000 2.086 166 M HA -0.154 4.327 4.480 0.000 0.000 0.261 166 M C 2.434 178.604 176.300 -0.217 0.000 1.067 166 M CA 1.173 56.393 55.300 -0.133 0.000 1.116 166 M CB -0.741 31.797 32.600 -0.102 0.000 1.348 166 M HN 0.318 nan 8.290 nan 0.000 0.407 167 L N -0.500 120.439 121.223 -0.472 0.000 2.012 167 L HA -0.229 4.111 4.340 0.000 0.000 0.210 167 L C 2.011 178.637 176.870 -0.407 0.000 1.073 167 L CA 1.671 56.186 54.840 -0.543 0.000 0.748 167 L CB -0.455 40.984 42.059 -1.033 0.000 0.891 167 L HN 0.087 nan 8.230 nan 0.000 0.431 168 F N -1.217 118.637 119.950 -0.160 0.000 2.407 168 F HA -0.155 4.372 4.527 0.000 0.000 0.299 168 F C 2.299 178.073 175.800 -0.043 0.000 1.097 168 F CA 0.774 58.739 58.000 -0.058 0.000 1.422 168 F CB -0.540 38.430 39.000 -0.050 0.000 1.067 168 F HN 0.163 nan 8.300 nan 0.000 0.539 169 M N 0.060 119.694 119.600 0.057 0.000 2.067 169 M HA -0.134 4.346 4.480 0.000 0.000 0.260 169 M C 2.113 178.394 176.300 -0.031 0.000 1.069 169 M CA 1.706 57.008 55.300 0.003 0.000 1.117 169 M CB -0.703 31.878 32.600 -0.032 0.000 1.334 169 M HN 0.002 nan 8.290 nan 0.000 0.407 170 V N -0.291 119.568 119.914 -0.092 0.000 2.809 170 V HA -0.160 3.960 4.120 0.000 0.000 0.256 170 V C 0.813 176.653 176.094 -0.423 0.000 1.080 170 V CA 1.100 63.259 62.300 -0.235 0.000 1.102 170 V CB -0.815 30.852 31.823 -0.260 0.000 0.705 170 V HN 0.400 nan 8.190 nan 0.000 0.475 171 H N -1.461 117.617 119.070 0.013 0.000 2.535 171 H HA 0.235 4.791 4.556 0.000 0.000 0.232 171 H C -1.915 173.568 175.328 0.258 0.000 1.405 171 H CA -1.454 54.667 56.048 0.122 0.000 1.224 171 H CB 0.849 30.623 29.762 0.020 0.000 1.763 171 H HN 0.289 nan 8.280 nan 0.000 0.529 172 P HA -0.226 nan 4.420 nan 0.000 0.217 172 P C 1.702 179.146 177.300 0.240 0.000 1.148 172 P CA 1.320 64.551 63.100 0.218 0.000 0.834 172 P CB 0.398 32.161 31.700 0.106 0.000 0.783 173 E N -1.339 119.011 120.200 0.249 0.000 2.265 173 E HA -0.200 4.150 4.350 0.000 0.000 0.196 173 E C 1.157 177.823 176.600 0.109 0.000 0.996 173 E CA 1.419 57.904 56.400 0.142 0.000 0.832 173 E CB -1.317 28.431 29.700 0.079 0.000 0.756 173 E HN 0.427 nan 8.360 nan 0.000 0.491 174 Y N 0.867 121.328 120.300 0.268 0.000 2.466 174 Y HA 0.192 4.742 4.550 0.000 0.000 0.272 174 Y C 1.245 177.362 175.900 0.362 0.000 1.169 174 Y CA -0.381 57.928 58.100 0.349 0.000 1.285 174 Y CB 0.047 38.754 38.460 0.411 0.000 1.078 174 Y HN -0.133 nan 8.280 nan 0.000 0.523 175 R N 2.598 123.279 120.500 0.302 0.000 2.522 175 R HA -0.002 4.338 4.340 0.000 0.000 0.284 175 R C -1.584 174.707 176.300 -0.015 0.000 1.032 175 R CA -0.632 55.414 56.100 -0.090 0.000 1.049 175 R CB 0.438 30.670 30.300 -0.114 0.000 0.956 175 R HN 0.075 nan 8.270 nan 0.000 0.422 176 P HA 0.011 nan 4.420 nan 0.000 0.232 176 P C -0.802 176.483 177.300 -0.026 0.000 1.170 176 P CA 0.125 63.225 63.100 0.000 0.000 0.824 176 P CB 0.417 32.138 31.700 0.035 0.000 0.896 177 K N 2.499 122.862 120.400 -0.061 0.000 5.029 177 K HA -0.172 4.148 4.320 0.000 0.000 0.303 177 K C 0.908 177.492 176.600 -0.027 0.000 0.753 177 K CA 0.707 56.964 56.287 -0.050 0.000 0.889 177 K CB -1.051 31.418 32.500 -0.051 0.000 1.950 177 K HN 0.501 nan 8.250 nan 0.000 0.390 178 R N 0.000 120.487 120.500 -0.021 0.000 2.786 178 R HA 0.000 4.340 4.340 0.000 0.000 0.208 178 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 178 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535