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 1ai6_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNY 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.547 174.600 -0.089 0.000 1.055 3 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 3 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 4 S N 2.192 117.833 115.700 -0.097 0.000 2.555 4 S HA -0.027 4.441 4.470 -0.003 0.000 0.230 4 S C 1.711 176.093 174.600 -0.363 0.000 0.978 4 S CA 0.998 59.108 58.200 -0.150 0.000 0.934 4 S CB -0.033 63.130 63.200 -0.062 0.000 0.766 4 S HN 0.906 nan 8.310 nan 0.000 0.533 5 S N 0.479 116.011 115.700 -0.280 0.000 2.524 5 S HA 0.173 4.641 4.470 -0.003 0.000 0.215 5 S C 0.209 174.648 174.600 -0.268 0.000 0.986 5 S CA -0.489 57.531 58.200 -0.301 0.000 0.911 5 S CB -0.031 63.116 63.200 -0.088 0.000 0.805 5 S HN 0.500 nan 8.310 nan 0.000 0.501 6 E N 1.157 121.227 120.200 -0.217 0.000 2.259 6 E HA 0.508 4.856 4.350 -0.003 0.000 0.281 6 E C -1.094 175.451 176.600 -0.092 0.000 1.027 6 E CA -0.551 55.779 56.400 -0.117 0.000 0.838 6 E CB 0.603 30.259 29.700 -0.074 0.000 1.066 6 E HN 0.465 nan 8.360 nan 0.000 0.401 7 I N 4.635 125.184 120.570 -0.035 0.000 2.447 7 I HA 0.289 4.457 4.170 -0.003 0.000 0.287 7 I C -0.284 175.851 176.117 0.030 0.000 1.023 7 I CA -0.762 60.546 61.300 0.013 0.000 1.083 7 I CB 1.634 39.646 38.000 0.021 0.000 1.245 7 I HN 0.400 nan 8.210 nan 0.000 0.434 8 K N 7.543 127.993 120.400 0.084 0.000 2.235 8 K HA 0.633 4.951 4.320 -0.003 0.000 0.266 8 K C -1.222 175.480 176.600 0.171 0.000 0.980 8 K CA -0.537 55.810 56.287 0.099 0.000 0.849 8 K CB 1.308 33.849 32.500 0.068 0.000 1.098 8 K HN 0.599 nan 8.250 nan 0.000 0.445 9 I N 4.775 125.418 120.570 0.121 0.000 2.354 9 I HA 0.199 4.367 4.170 -0.003 0.000 0.286 9 I C -0.725 175.468 176.117 0.127 0.000 1.007 9 I CA -0.997 60.379 61.300 0.126 0.000 1.167 9 I CB 1.816 39.871 38.000 0.091 0.000 1.320 9 I HN 0.197 nan 8.210 nan 0.000 0.458 10 V N 7.156 127.180 119.914 0.184 0.000 2.384 10 V HA 0.448 4.567 4.120 -0.003 0.000 0.287 10 V C 0.216 176.400 176.094 0.149 0.000 1.020 10 V CA -0.660 61.730 62.300 0.149 0.000 0.850 10 V CB 1.437 33.368 31.823 0.180 0.000 0.987 10 V HN 0.649 nan 8.190 nan 0.000 0.436 11 R N 2.834 123.388 120.500 0.091 0.000 2.474 11 R HA 0.486 4.824 4.340 -0.003 0.000 0.295 11 R C -0.570 175.779 176.300 0.082 0.000 0.980 11 R CA -0.759 55.393 56.100 0.087 0.000 0.934 11 R CB 1.590 31.913 30.300 0.038 0.000 1.101 11 R HN 0.875 nan 8.270 nan 0.000 0.469 12 D N 0.735 121.202 120.400 0.113 0.000 2.507 12 D HA 0.001 4.639 4.640 -0.003 0.000 0.280 12 D C 0.420 176.744 176.300 0.040 0.000 1.219 12 D CA -0.517 53.533 54.000 0.084 0.000 1.085 12 D CB 0.284 41.164 40.800 0.133 0.000 1.134 12 D HN 0.423 nan 8.370 nan 0.000 0.583 13 E N -1.446 118.759 120.200 0.008 0.000 2.265 13 E HA -0.155 4.193 4.350 -0.003 0.000 0.196 13 E C 0.775 177.224 176.600 -0.252 0.000 0.996 13 E CA 1.212 57.533 56.400 -0.132 0.000 0.832 13 E CB -0.575 29.004 29.700 -0.201 0.000 0.756 13 E HN 0.460 nan 8.360 nan 0.000 0.491 14 Y N -0.655 119.652 120.300 0.013 0.000 2.507 14 Y HA 0.361 4.909 4.550 -0.003 0.000 0.254 14 Y C 1.494 177.394 175.900 0.001 0.000 1.171 14 Y CA 0.113 58.216 58.100 0.006 0.000 1.238 14 Y CB 1.119 39.582 38.460 0.006 0.000 1.148 14 Y HN 0.141 nan 8.280 nan 0.000 0.525 15 G N 0.432 109.288 108.800 0.092 0.000 2.157 15 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.239 15 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.239 15 G C 0.346 175.273 174.900 0.046 0.000 0.982 15 G CA -0.102 45.026 45.100 0.047 0.000 0.650 15 G HN 0.284 nan 8.290 nan 0.000 0.527 16 M N 2.689 122.336 119.600 0.078 0.000 2.292 16 M HA 0.317 4.796 4.480 -0.003 0.000 0.342 16 M C -1.892 174.420 176.300 0.020 0.000 1.538 16 M CA -1.627 53.690 55.300 0.027 0.000 1.163 16 M CB 0.630 33.255 32.600 0.041 0.000 1.823 16 M HN 0.006 nan 8.290 nan 0.000 0.462 17 P HA 0.078 nan 4.420 nan 0.000 0.271 17 P C -1.368 175.794 177.300 -0.230 0.000 1.216 17 P CA 0.344 63.401 63.100 -0.073 0.000 0.771 17 P CB 0.421 32.057 31.700 -0.106 0.000 0.864 18 H N 3.109 122.134 119.070 -0.074 0.000 2.505 18 H HA 0.369 4.923 4.556 -0.004 0.000 0.338 18 H C -0.117 175.090 175.328 -0.201 0.000 1.057 18 H CA -0.618 55.334 56.048 -0.160 0.000 1.202 18 H CB 1.519 31.248 29.762 -0.054 0.000 1.466 18 H HN 0.246 nan 8.280 nan 0.000 0.499 19 I N 4.100 124.492 120.570 -0.296 0.000 2.377 19 I HA 0.183 4.351 4.170 -0.003 0.000 0.293 19 I C -0.522 175.347 176.117 -0.412 0.000 0.987 19 I CA -0.606 60.554 61.300 -0.233 0.000 1.185 19 I CB 0.717 38.586 38.000 -0.218 0.000 1.341 19 I HN 0.462 nan 8.210 nan 0.000 0.455 20 Y N 4.288 124.575 120.300 -0.021 0.000 2.331 20 Y HA 0.727 5.275 4.550 -0.004 0.000 0.334 20 Y C 0.283 176.173 175.900 -0.017 0.000 0.960 20 Y CA -0.563 57.527 58.100 -0.017 0.000 1.130 20 Y CB 2.034 40.488 38.460 -0.011 0.000 1.164 20 Y HN 0.728 nan 8.280 nan 0.000 0.458 21 A N 2.539 125.409 122.820 0.084 0.000 2.601 21 A HA 0.490 4.808 4.320 -0.003 0.000 0.291 21 A C -0.754 176.871 177.584 0.068 0.000 1.075 21 A CA -0.945 51.134 52.037 0.069 0.000 0.671 21 A CB 1.092 20.143 19.000 0.085 0.000 1.277 21 A HN 0.817 nan 8.150 nan 0.000 0.417 22 N N -0.440 118.300 118.700 0.066 0.000 2.368 22 N HA 0.154 4.892 4.740 -0.003 0.000 0.178 22 N C -0.561 175.018 175.510 0.116 0.000 1.076 22 N CA 0.745 53.835 53.050 0.067 0.000 0.889 22 N CB 0.546 39.048 38.487 0.024 0.000 1.040 22 N HN 0.816 nan 8.380 nan 0.000 0.463 23 D N -2.254 118.265 120.400 0.198 0.000 2.592 23 D HA 0.233 4.871 4.640 -0.003 0.000 0.263 23 D C 0.520 176.989 176.300 0.281 0.000 1.132 23 D CA -0.601 53.540 54.000 0.234 0.000 0.996 23 D CB 0.480 41.439 40.800 0.265 0.000 1.442 23 D HN -0.291 nan 8.370 nan 0.000 0.486 24 T N -0.547 114.176 114.554 0.282 0.000 2.607 24 T HA -0.182 4.166 4.350 -0.003 0.000 0.267 24 T C 1.230 176.175 174.700 0.408 0.000 1.049 24 T CA 1.930 64.239 62.100 0.348 0.000 1.162 24 T CB -0.643 68.399 68.868 0.291 0.000 0.863 24 T HN 0.585 nan 8.240 nan 0.000 0.424 25 W N 1.290 122.690 121.300 0.166 0.000 2.358 25 W HA -0.172 4.486 4.660 -0.002 0.000 0.303 25 W C 2.196 178.722 176.519 0.013 0.000 1.208 25 W CA 1.558 58.953 57.345 0.084 0.000 1.274 25 W CB -0.418 29.021 29.460 -0.036 0.000 1.138 25 W HN 0.476 nan 8.180 nan 0.000 0.515 26 H N -0.685 118.549 119.070 0.274 0.000 2.357 26 H HA -0.180 4.375 4.556 -0.003 0.000 0.301 26 H C 1.975 177.287 175.328 -0.027 0.000 1.082 26 H CA 1.972 58.036 56.048 0.027 0.000 1.342 26 H CB -0.779 29.039 29.762 0.092 0.000 1.389 26 H HN 0.102 nan 8.280 nan 0.000 0.511 27 L N -0.182 121.106 121.223 0.110 0.000 1.990 27 L HA -0.185 4.153 4.340 -0.003 0.000 0.213 27 L C 1.492 178.239 176.870 -0.205 0.000 1.072 27 L CA 1.737 56.528 54.840 -0.082 0.000 0.755 27 L CB -0.651 41.305 42.059 -0.172 0.000 0.889 27 L HN 0.186 nan 8.230 nan 0.000 0.432 28 F N -2.681 117.290 119.950 0.035 0.000 2.615 28 F HA -0.089 4.436 4.527 -0.004 0.000 0.297 28 F C 2.122 177.872 175.800 -0.084 0.000 1.124 28 F CA 0.750 58.787 58.000 0.062 0.000 1.451 28 F CB -0.541 38.517 39.000 0.096 0.000 1.103 28 F HN 0.164 nan 8.300 nan 0.000 0.569 29 Y N 0.701 120.843 120.300 -0.264 0.000 2.184 29 Y HA 0.002 4.553 4.550 0.002 0.000 0.290 29 Y C 2.422 178.184 175.900 -0.230 0.000 1.129 29 Y CA 1.365 59.209 58.100 -0.427 0.000 1.144 29 Y CB -0.950 36.993 38.460 -0.861 0.000 0.995 29 Y HN -0.001 nan 8.280 nan 0.000 0.513 30 G N -0.036 108.836 108.800 0.120 0.000 2.491 30 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.218 30 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.218 30 G C 1.656 176.569 174.900 0.022 0.000 1.180 30 G CA 1.241 46.382 45.100 0.069 0.000 0.774 30 G HN 0.517 nan 8.290 nan 0.000 0.562 31 Y N 2.321 122.501 120.300 -0.201 0.000 2.081 31 Y HA -0.147 4.400 4.550 -0.004 0.000 0.280 31 Y C 2.816 178.472 175.900 -0.408 0.000 1.163 31 Y CA 1.423 59.376 58.100 -0.246 0.000 1.135 31 Y CB -1.005 37.349 38.460 -0.178 0.000 0.970 31 Y HN 0.136 nan 8.280 nan 0.000 0.498 32 G N -1.277 107.170 108.800 -0.590 0.000 2.440 32 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.218 32 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.218 32 G C 1.730 176.313 174.900 -0.528 0.000 1.154 32 G CA 1.008 45.510 45.100 -0.997 0.000 0.767 32 G HN 0.551 nan 8.290 nan 0.000 0.552 33 Y N 1.700 121.718 120.300 -0.469 0.000 2.145 33 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 33 Y C 2.934 178.629 175.900 -0.342 0.000 1.145 33 Y CA 2.307 60.203 58.100 -0.340 0.000 1.148 33 Y CB -0.319 37.990 38.460 -0.252 0.000 0.981 33 Y HN 0.127 nan 8.280 nan 0.000 0.507 34 V N -3.045 116.771 119.914 -0.162 0.000 2.667 34 V HA -0.143 3.975 4.120 -0.003 0.000 0.252 34 V C 2.032 177.960 176.094 -0.276 0.000 1.065 34 V CA 1.465 63.609 62.300 -0.259 0.000 1.083 34 V CB -1.346 30.408 31.823 -0.115 0.000 0.692 34 V HN 0.251 nan 8.190 nan 0.000 0.468 35 V N 1.299 121.072 119.914 -0.235 0.000 2.343 35 V HA -0.193 3.925 4.120 -0.003 0.000 0.247 35 V C 3.114 179.043 176.094 -0.276 0.000 1.051 35 V CA 2.329 64.497 62.300 -0.220 0.000 1.036 35 V CB -1.247 30.403 31.823 -0.288 0.000 0.654 35 V HN 0.660 nan 8.190 nan 0.000 0.451 36 A N -1.160 121.437 122.820 -0.372 0.000 1.969 36 A HA -0.252 4.067 4.320 -0.003 0.000 0.218 36 A C 2.178 179.522 177.584 -0.401 0.000 1.169 36 A CA 1.710 53.570 52.037 -0.295 0.000 0.635 36 A CB -0.398 18.476 19.000 -0.209 0.000 0.810 36 A HN 0.618 nan 8.150 nan 0.000 0.445 37 Q N -0.628 118.699 119.800 -0.789 0.000 2.079 37 Q HA -0.147 4.192 4.340 -0.003 0.000 0.200 37 Q C 1.160 176.943 176.000 -0.362 0.000 0.974 37 Q CA 1.496 56.764 55.803 -0.892 0.000 0.840 37 Q CB -0.065 28.043 28.738 -1.051 0.000 0.898 37 Q HN 0.611 nan 8.270 nan 0.000 0.430 38 D N -0.564 119.684 120.400 -0.254 0.000 2.216 38 D HA -0.000 4.638 4.640 -0.003 0.000 0.208 38 D C 0.734 177.007 176.300 -0.045 0.000 0.960 38 D CA 0.761 54.687 54.000 -0.123 0.000 0.861 38 D CB 0.406 41.147 40.800 -0.097 0.000 0.985 38 D HN 0.014 nan 8.370 nan 0.000 0.493 39 R N 0.642 121.118 120.500 -0.040 0.000 2.661 39 R HA 0.178 4.516 4.340 -0.003 0.000 0.429 39 R C 1.158 177.495 176.300 0.063 0.000 1.044 39 R CA -0.225 55.888 56.100 0.022 0.000 1.065 39 R CB 0.035 30.343 30.300 0.014 0.000 1.377 39 R HN 0.064 nan 8.270 nan 0.000 0.600 40 L N 0.421 121.712 121.223 0.113 0.000 1.989 40 L HA -0.062 4.277 4.340 -0.003 0.000 0.211 40 L C 1.839 178.888 176.870 0.298 0.000 1.071 40 L CA 1.865 56.836 54.840 0.217 0.000 0.749 40 L CB -0.531 41.716 42.059 0.314 0.000 0.890 40 L HN 0.218 nan 8.230 nan 0.000 0.431 41 F N -0.040 119.967 119.950 0.096 0.000 2.171 41 F HA -0.235 4.290 4.527 -0.003 0.000 0.300 41 F C 2.662 178.414 175.800 -0.081 0.000 1.090 41 F CA 2.047 59.932 58.000 -0.192 0.000 1.293 41 F CB -0.356 38.388 39.000 -0.427 0.000 1.013 41 F HN 0.347 nan 8.300 nan 0.000 0.486 42 Q N -0.313 119.510 119.800 0.039 0.000 2.050 42 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 42 Q C 2.119 178.101 176.000 -0.030 0.000 0.980 42 Q CA 1.796 57.589 55.803 -0.017 0.000 0.840 42 Q CB -0.120 28.651 28.738 0.055 0.000 0.898 42 Q HN 0.319 nan 8.270 nan 0.000 0.424 43 M N 0.500 120.138 119.600 0.064 0.000 2.159 43 M HA -0.146 4.333 4.480 -0.003 0.000 0.263 43 M C 1.966 178.467 176.300 0.334 0.000 1.063 43 M CA 1.448 56.861 55.300 0.188 0.000 1.110 43 M CB -0.908 31.766 32.600 0.123 0.000 1.374 43 M HN 0.243 nan 8.290 nan 0.000 0.411 44 E N 0.359 120.693 120.200 0.225 0.000 2.107 44 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 44 E C 1.838 178.388 176.600 -0.085 0.000 0.982 44 E CA 1.176 57.690 56.400 0.190 0.000 0.809 44 E CB 0.017 29.885 29.700 0.280 0.000 0.756 44 E HN 0.220 nan 8.360 nan 0.000 0.459 45 M N 0.001 119.422 119.600 -0.299 0.000 2.288 45 M HA 0.165 4.643 4.480 -0.003 0.000 0.266 45 M C 2.195 178.382 176.300 -0.188 0.000 1.072 45 M CA 1.265 56.354 55.300 -0.352 0.000 1.132 45 M CB -1.120 31.152 32.600 -0.546 0.000 1.386 45 M HN 0.266 nan 8.290 nan 0.000 0.432 46 A N 0.399 123.162 122.820 -0.095 0.000 1.877 46 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 46 A C 2.365 179.921 177.584 -0.047 0.000 1.186 46 A CA 1.983 53.999 52.037 -0.035 0.000 0.620 46 A CB -0.731 18.288 19.000 0.032 0.000 0.822 46 A HN 0.493 nan 8.150 nan 0.000 0.443 47 R N -0.425 120.047 120.500 -0.048 0.000 2.091 47 R HA -0.128 4.210 4.340 -0.003 0.000 0.238 47 R C 2.276 178.468 176.300 -0.180 0.000 1.136 47 R CA 1.730 57.716 56.100 -0.191 0.000 0.959 47 R CB -0.262 29.744 30.300 -0.491 0.000 0.856 47 R HN 0.502 nan 8.270 nan 0.000 0.437 48 R N -0.274 120.133 120.500 -0.155 0.000 2.115 48 R HA 0.023 4.361 4.340 -0.003 0.000 0.226 48 R C 2.417 178.690 176.300 -0.045 0.000 1.100 48 R CA 1.448 57.470 56.100 -0.130 0.000 0.980 48 R CB -0.004 30.184 30.300 -0.186 0.000 0.875 48 R HN 0.193 nan 8.270 nan 0.000 0.445 49 S N 0.014 115.693 115.700 -0.034 0.000 2.368 49 S HA -0.116 4.352 4.470 -0.003 0.000 0.224 49 S C 1.994 176.653 174.600 0.100 0.000 1.029 49 S CA 1.862 60.132 58.200 0.117 0.000 0.988 49 S CB -0.184 63.042 63.200 0.043 0.000 0.838 49 S HN 0.556 nan 8.310 nan 0.000 0.462 50 T N -0.371 114.156 114.554 -0.046 0.000 3.118 50 T HA 0.124 4.473 4.350 -0.003 0.000 0.260 50 T C 1.235 175.801 174.700 -0.224 0.000 1.139 50 T CA 0.518 62.526 62.100 -0.152 0.000 1.085 50 T CB -0.107 68.643 68.868 -0.196 0.000 0.934 50 T HN 0.364 nan 8.240 nan 0.000 0.518 51 Q N 0.303 120.028 119.800 -0.124 0.000 2.214 51 Q HA 0.372 4.710 4.340 -0.003 0.000 0.229 51 Q C 0.923 176.934 176.000 0.018 0.000 0.835 51 Q CA -0.012 55.758 55.803 -0.055 0.000 0.953 51 Q CB 1.020 29.747 28.738 -0.018 0.000 1.131 51 Q HN 0.632 nan 8.270 nan 0.000 0.501 52 G N 2.404 111.213 108.800 0.015 0.000 2.368 52 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.290 52 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.290 52 G C 0.262 175.193 174.900 0.052 0.000 1.098 52 G CA 0.658 45.786 45.100 0.047 0.000 1.073 52 G HN 0.338 nan 8.290 nan 0.000 0.511 53 T N -3.439 111.130 114.554 0.026 0.000 3.442 53 T HA 0.477 4.825 4.350 -0.003 0.000 0.295 53 T C 1.545 176.192 174.700 -0.088 0.000 1.007 53 T CA 0.562 62.645 62.100 -0.029 0.000 0.962 53 T CB 0.883 69.713 68.868 -0.062 0.000 1.187 53 T HN 0.416 nan 8.240 nan 0.000 0.490 54 V N 1.080 120.964 119.914 -0.050 0.000 2.535 54 V HA 0.103 4.221 4.120 -0.003 0.000 0.246 54 V C 3.049 179.023 176.094 -0.200 0.000 1.045 54 V CA 1.752 63.922 62.300 -0.216 0.000 1.058 54 V CB -0.901 30.741 31.823 -0.301 0.000 0.689 54 V HN 0.713 nan 8.190 nan 0.000 0.461 55 A N 0.085 122.902 122.820 -0.005 0.000 2.019 55 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 55 A C 2.083 179.652 177.584 -0.025 0.000 1.164 55 A CA 1.642 53.709 52.037 0.051 0.000 0.644 55 A CB -0.407 18.671 19.000 0.129 0.000 0.805 55 A HN 0.666 nan 8.150 nan 0.000 0.449 56 E N -0.141 120.016 120.200 -0.072 0.000 2.110 56 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 56 E C 1.830 178.346 176.600 -0.141 0.000 0.988 56 E CA 1.773 58.119 56.400 -0.089 0.000 0.804 56 E CB -0.343 29.294 29.700 -0.106 0.000 0.745 56 E HN 0.697 nan 8.360 nan 0.000 0.458 57 V N -2.274 117.482 119.914 -0.263 0.000 3.431 57 V HA 0.128 4.246 4.120 -0.003 0.000 0.253 57 V C 1.605 177.598 176.094 -0.167 0.000 1.184 57 V CA 0.373 62.474 62.300 -0.332 0.000 1.104 57 V CB -0.053 31.219 31.823 -0.919 0.000 0.799 57 V HN 0.122 nan 8.190 nan 0.000 0.462 58 L N 0.959 122.082 121.223 -0.168 0.000 2.858 58 L HA 0.733 5.072 4.340 -0.003 0.000 0.251 58 L C 1.178 178.109 176.870 0.102 0.000 1.149 58 L CA 0.479 55.279 54.840 -0.066 0.000 0.955 58 L CB 0.224 42.093 42.059 -0.317 0.000 1.289 58 L HN 0.607 nan 8.230 nan 0.000 0.542 59 G N 1.906 110.763 108.800 0.096 0.000 2.582 59 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.222 59 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.222 59 G C 0.500 175.505 174.900 0.176 0.000 1.311 59 G CA 0.054 45.231 45.100 0.130 0.000 0.915 59 G HN 0.273 nan 8.290 nan 0.000 0.528 60 K N -0.612 119.859 120.400 0.118 0.000 2.147 60 K HA -0.065 4.254 4.320 -0.003 0.000 0.205 60 K C 1.401 178.032 176.600 0.052 0.000 1.049 60 K CA 2.125 58.460 56.287 0.079 0.000 0.936 60 K CB -0.165 32.362 32.500 0.046 0.000 0.722 60 K HN 0.367 nan 8.250 nan 0.000 0.446 61 D N 0.538 120.957 120.400 0.031 0.000 2.309 61 D HA -0.119 4.519 4.640 -0.003 0.000 0.212 61 D C 0.841 176.913 176.300 -0.380 0.000 0.968 61 D CA 0.973 54.867 54.000 -0.177 0.000 0.882 61 D CB -0.112 40.520 40.800 -0.280 0.000 0.918 61 D HN 0.325 nan 8.370 nan 0.000 0.503 62 F N -0.192 119.772 119.950 0.023 0.000 2.641 62 F HA 0.104 4.629 4.527 -0.003 0.000 0.302 62 F C 1.913 177.783 175.800 0.117 0.000 1.098 62 F CA -0.213 57.822 58.000 0.057 0.000 1.318 62 F CB 0.256 39.254 39.000 -0.004 0.000 1.035 62 F HN -0.229 nan 8.300 nan 0.000 0.551 63 V N 0.458 120.477 119.914 0.174 0.000 2.427 63 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 63 V C 2.531 178.687 176.094 0.104 0.000 1.051 63 V CA 2.118 64.493 62.300 0.125 0.000 1.048 63 V CB -0.416 31.449 31.823 0.070 0.000 0.666 63 V HN 0.312 nan 8.190 nan 0.000 0.456 64 K N 0.483 120.933 120.400 0.083 0.000 2.057 64 K HA -0.187 4.131 4.320 -0.003 0.000 0.206 64 K C 2.057 178.701 176.600 0.074 0.000 1.050 64 K CA 1.779 58.099 56.287 0.055 0.000 0.935 64 K CB -0.590 31.926 32.500 0.027 0.000 0.715 64 K HN 0.307 nan 8.250 nan 0.000 0.439 65 F N 2.250 122.208 119.950 0.013 0.000 2.043 65 F HA -0.259 4.266 4.527 -0.003 0.000 0.297 65 F C 1.559 177.392 175.800 0.053 0.000 1.121 65 F CA 2.253 60.280 58.000 0.044 0.000 1.199 65 F CB -0.437 38.635 39.000 0.119 0.000 0.968 65 F HN 0.143 nan 8.300 nan 0.000 0.478 66 D N 0.598 121.098 120.400 0.167 0.000 2.104 66 D HA -0.195 4.443 4.640 -0.003 0.000 0.194 66 D C 2.230 178.494 176.300 -0.060 0.000 0.994 66 D CA 1.572 55.596 54.000 0.040 0.000 0.830 66 D CB -0.435 40.439 40.800 0.124 0.000 0.959 66 D HN 0.387 nan 8.370 nan 0.000 0.452 67 K N 0.465 120.851 120.400 -0.024 0.000 2.063 67 K HA -0.132 4.186 4.320 -0.003 0.000 0.208 67 K C 1.606 178.161 176.600 -0.074 0.000 1.048 67 K CA 1.034 57.300 56.287 -0.035 0.000 0.928 67 K CB -0.043 32.449 32.500 -0.014 0.000 0.713 67 K HN 0.163 nan 8.250 nan 0.000 0.442 68 D N 1.016 121.339 120.400 -0.129 0.000 2.117 68 D HA -0.128 4.510 4.640 -0.003 0.000 0.198 68 D C 1.968 178.159 176.300 -0.181 0.000 0.982 68 D CA 0.825 54.737 54.000 -0.146 0.000 0.828 68 D CB -0.105 40.602 40.800 -0.155 0.000 0.967 68 D HN 0.086 nan 8.370 nan 0.000 0.464 69 I N 1.210 121.584 120.570 -0.326 0.000 2.163 69 I HA -0.227 3.941 4.170 -0.003 0.000 0.243 69 I C 2.353 178.469 176.117 -0.002 0.000 1.085 69 I CA 1.187 62.334 61.300 -0.255 0.000 1.347 69 I CB -0.728 37.027 38.000 -0.409 0.000 1.044 69 I HN 0.027 nan 8.210 nan 0.000 0.408 70 R N 0.142 120.658 120.500 0.027 0.000 2.115 70 R HA -0.097 4.241 4.340 -0.003 0.000 0.230 70 R C 2.352 178.692 176.300 0.066 0.000 1.111 70 R CA 0.719 56.885 56.100 0.110 0.000 0.976 70 R CB -0.323 29.991 30.300 0.023 0.000 0.870 70 R HN 0.311 nan 8.270 nan 0.000 0.445 71 R N 0.634 121.156 120.500 0.037 0.000 2.159 71 R HA -0.064 4.274 4.340 -0.003 0.000 0.237 71 R C 1.527 177.882 176.300 0.092 0.000 1.131 71 R CA 0.987 57.117 56.100 0.050 0.000 0.982 71 R CB -0.162 30.149 30.300 0.017 0.000 0.868 71 R HN 0.260 nan 8.270 nan 0.000 0.453 72 N N -0.420 118.346 118.700 0.109 0.000 2.362 72 N HA -0.041 4.697 4.740 -0.003 0.000 0.204 72 N C -1.157 174.508 175.510 0.258 0.000 1.166 72 N CA 0.049 53.176 53.050 0.128 0.000 0.831 72 N CB 0.434 38.946 38.487 0.041 0.000 1.008 72 N HN 0.098 nan 8.380 nan 0.000 0.472 73 Y N -3.098 117.251 120.300 0.082 0.000 2.725 73 Y HA 0.447 4.995 4.550 -0.003 0.000 0.333 73 Y C -2.208 173.847 175.900 0.259 0.000 1.242 73 Y CA -1.644 56.537 58.100 0.135 0.000 1.059 73 Y CB 0.447 38.950 38.460 0.072 0.000 1.306 73 Y HN -0.107 nan 8.280 nan 0.000 0.454 74 W N 5.341 126.529 121.300 -0.187 0.000 2.517 74 W HA 0.335 4.993 4.660 -0.003 0.000 0.301 74 W C -2.358 174.038 176.519 -0.205 0.000 1.002 74 W CA -2.179 55.006 57.345 -0.266 0.000 1.415 74 W CB 2.120 31.529 29.460 -0.084 0.000 1.275 74 W HN 0.538 nan 8.180 nan 0.000 0.413 75 P HA -0.228 nan 4.420 nan 0.000 0.216 75 P C 1.099 178.359 177.300 -0.067 0.000 1.153 75 P CA 1.790 64.791 63.100 -0.166 0.000 0.858 75 P CB 0.403 31.934 31.700 -0.282 0.000 0.789 76 D N -0.318 119.942 120.400 -0.234 0.000 2.149 76 D HA -0.122 4.516 4.640 -0.003 0.000 0.198 76 D C 2.054 178.431 176.300 0.128 0.000 0.990 76 D CA 1.580 55.549 54.000 -0.053 0.000 0.839 76 D CB -0.815 39.972 40.800 -0.022 0.000 0.948 76 D HN 0.123 nan 8.370 nan 0.000 0.460 77 A N 0.772 123.755 122.820 0.272 0.000 1.933 77 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 77 A C 2.104 179.813 177.584 0.209 0.000 1.175 77 A CA 0.856 53.047 52.037 0.257 0.000 0.628 77 A CB -0.359 18.835 19.000 0.323 0.000 0.814 77 A HN 0.127 nan 8.150 nan 0.000 0.444 78 I N -0.279 120.444 120.570 0.255 0.000 2.406 78 I HA -0.128 4.041 4.170 -0.003 0.000 0.249 78 I C 2.473 178.739 176.117 0.249 0.000 1.122 78 I CA 1.059 62.524 61.300 0.275 0.000 1.431 78 I CB -1.296 36.941 38.000 0.397 0.000 1.087 78 I HN 0.367 nan 8.210 nan 0.000 0.424 79 R N 1.146 121.776 120.500 0.216 0.000 2.096 79 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 79 R C 2.306 178.659 176.300 0.088 0.000 1.127 79 R CA 1.472 57.646 56.100 0.122 0.000 0.968 79 R CB -0.487 29.804 30.300 -0.015 0.000 0.861 79 R HN 0.311 nan 8.270 nan 0.000 0.440 80 A N 1.492 124.364 122.820 0.086 0.000 1.972 80 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 80 A C 2.065 179.692 177.584 0.071 0.000 1.169 80 A CA 1.202 53.281 52.037 0.071 0.000 0.635 80 A CB -0.294 18.750 19.000 0.074 0.000 0.810 80 A HN 0.346 nan 8.150 nan 0.000 0.446 81 Q N -0.591 119.261 119.800 0.088 0.000 2.123 81 Q HA -0.018 4.321 4.340 -0.003 0.000 0.199 81 Q C 1.938 177.974 176.000 0.060 0.000 0.966 81 Q CA 1.332 57.178 55.803 0.071 0.000 0.845 81 Q CB -0.258 28.528 28.738 0.079 0.000 0.907 81 Q HN 0.749 nan 8.270 nan 0.000 0.439 82 I N 0.629 121.246 120.570 0.078 0.000 2.252 82 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 82 I C 2.350 178.499 176.117 0.054 0.000 1.102 82 I CA 0.844 62.185 61.300 0.068 0.000 1.385 82 I CB -0.387 37.674 38.000 0.101 0.000 1.064 82 I HN 0.132 nan 8.210 nan 0.000 0.414 83 A N 0.730 123.582 122.820 0.053 0.000 2.076 83 A HA -0.081 4.237 4.320 -0.003 0.000 0.220 83 A C 2.278 179.881 177.584 0.033 0.000 1.160 83 A CA 1.738 53.798 52.037 0.039 0.000 0.653 83 A CB -0.583 18.438 19.000 0.034 0.000 0.801 83 A HN 0.450 nan 8.150 nan 0.000 0.455 84 A N -0.862 121.978 122.820 0.033 0.000 2.275 84 A HA 0.493 4.811 4.320 -0.003 0.000 0.212 84 A C 0.743 178.340 177.584 0.022 0.000 1.201 84 A CA -0.362 51.691 52.037 0.027 0.000 0.843 84 A CB -0.306 18.711 19.000 0.027 0.000 0.873 84 A HN 0.422 nan 8.150 nan 0.000 0.492 85 L N 1.265 122.501 121.223 0.022 0.000 2.452 85 L HA 0.182 4.520 4.340 -0.003 0.000 0.267 85 L C 1.244 178.123 176.870 0.016 0.000 1.188 85 L CA -0.321 54.528 54.840 0.014 0.000 0.821 85 L CB 0.793 42.857 42.059 0.008 0.000 1.102 85 L HN 0.431 nan 8.230 nan 0.000 0.470 86 S N 1.546 117.254 115.700 0.013 0.000 2.600 86 S HA 0.214 4.682 4.470 -0.003 0.000 0.265 86 S C -1.800 172.813 174.600 0.022 0.000 1.325 86 S CA -1.077 57.133 58.200 0.017 0.000 1.002 86 S CB 0.870 64.079 63.200 0.016 0.000 0.921 86 S HN 0.442 nan 8.310 nan 0.000 0.554 87 P HA -0.060 nan 4.420 nan 0.000 0.216 87 P C 1.338 178.665 177.300 0.046 0.000 1.150 87 P CA 1.131 64.251 63.100 0.033 0.000 0.837 87 P CB 0.022 31.738 31.700 0.027 0.000 0.786 88 E N -0.071 120.155 120.200 0.043 0.000 2.072 88 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 88 E C 1.659 178.279 176.600 0.033 0.000 0.985 88 E CA 1.343 57.775 56.400 0.053 0.000 0.801 88 E CB -0.892 28.836 29.700 0.047 0.000 0.750 88 E HN 0.108 nan 8.360 nan 0.000 0.452 89 D N -0.677 119.729 120.400 0.009 0.000 2.149 89 D HA -0.123 4.515 4.640 -0.003 0.000 0.201 89 D C 1.780 178.061 176.300 -0.032 0.000 0.972 89 D CA 0.827 54.810 54.000 -0.027 0.000 0.835 89 D CB -0.204 40.578 40.800 -0.031 0.000 0.966 89 D HN 0.201 nan 8.370 nan 0.000 0.476 90 M N 0.574 120.179 119.600 0.009 0.000 2.159 90 M HA -0.082 4.396 4.480 -0.003 0.000 0.263 90 M C 1.990 178.332 176.300 0.070 0.000 1.063 90 M CA 1.120 56.440 55.300 0.032 0.000 1.110 90 M CB -0.387 32.243 32.600 0.050 0.000 1.374 90 M HN -0.248 nan 8.290 nan 0.000 0.411 91 S N 0.420 116.182 115.700 0.103 0.000 2.370 91 S HA -0.117 4.351 4.470 -0.003 0.000 0.226 91 S C 1.845 176.527 174.600 0.137 0.000 1.033 91 S CA 1.620 59.947 58.200 0.212 0.000 1.011 91 S CB -0.540 62.800 63.200 0.235 0.000 0.852 91 S HN 0.585 nan 8.310 nan 0.000 0.457 92 I N 1.426 121.958 120.570 -0.062 0.000 2.091 92 I HA -0.246 3.922 4.170 -0.003 0.000 0.239 92 I C 2.085 178.072 176.117 -0.218 0.000 1.061 92 I CA 1.369 62.435 61.300 -0.389 0.000 1.317 92 I CB -0.528 37.058 38.000 -0.690 0.000 1.031 92 I HN 0.265 nan 8.210 nan 0.000 0.401 93 L N -0.164 120.977 121.223 -0.136 0.000 2.093 93 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 93 L C 2.616 179.534 176.870 0.080 0.000 1.085 93 L CA 1.282 56.086 54.840 -0.060 0.000 0.755 93 L CB -0.631 41.399 42.059 -0.049 0.000 0.904 93 L HN 0.309 nan 8.230 nan 0.000 0.435 94 Q N 0.451 120.337 119.800 0.143 0.000 2.096 94 Q HA -0.051 4.287 4.340 -0.003 0.000 0.197 94 Q C 2.125 178.262 176.000 0.228 0.000 0.964 94 Q CA 1.580 57.527 55.803 0.240 0.000 0.838 94 Q CB -0.384 28.543 28.738 0.314 0.000 0.906 94 Q HN 0.347 nan 8.270 nan 0.000 0.444 95 G N -0.122 108.748 108.800 0.117 0.000 2.586 95 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.218 95 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.218 95 G C 1.256 176.070 174.900 -0.143 0.000 1.216 95 G CA 1.173 46.056 45.100 -0.361 0.000 0.786 95 G HN 0.501 nan 8.290 nan 0.000 0.583 96 Y N 2.032 122.276 120.300 -0.093 0.000 2.114 96 Y HA -0.119 4.429 4.550 -0.003 0.000 0.282 96 Y C 3.018 178.821 175.900 -0.162 0.000 1.165 96 Y CA 1.828 59.853 58.100 -0.125 0.000 1.148 96 Y CB -0.466 37.924 38.460 -0.117 0.000 0.972 96 Y HN 0.264 nan 8.280 nan 0.000 0.504 97 A N -0.303 122.640 122.820 0.205 0.000 1.930 97 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 97 A C 1.958 179.572 177.584 0.050 0.000 1.175 97 A CA 1.791 53.933 52.037 0.175 0.000 0.627 97 A CB -0.722 18.438 19.000 0.267 0.000 0.815 97 A HN 0.517 nan 8.150 nan 0.000 0.443 98 D N -0.090 120.339 120.400 0.049 0.000 2.117 98 D HA -0.098 4.540 4.640 -0.003 0.000 0.197 98 D C 2.072 178.184 176.300 -0.314 0.000 0.987 98 D CA 1.501 55.535 54.000 0.056 0.000 0.829 98 D CB -0.709 40.299 40.800 0.347 0.000 0.961 98 D HN 0.437 nan 8.370 nan 0.000 0.460 99 G N 0.568 108.932 108.800 -0.727 0.000 2.422 99 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 99 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 99 G C 1.673 176.288 174.900 -0.475 0.000 1.146 99 G CA 0.472 44.890 45.100 -1.137 0.000 0.769 99 G HN 0.187 nan 8.290 nan 0.000 0.547 100 M N 0.426 119.790 119.600 -0.394 0.000 2.099 100 M HA -0.047 4.432 4.480 -0.003 0.000 0.262 100 M C 2.469 178.695 176.300 -0.123 0.000 1.067 100 M CA 1.118 56.220 55.300 -0.330 0.000 1.124 100 M CB -0.485 31.790 32.600 -0.541 0.000 1.353 100 M HN 0.122 nan 8.290 nan 0.000 0.410 101 N N 1.088 119.754 118.700 -0.057 0.000 2.104 101 N HA -0.114 4.624 4.740 -0.003 0.000 0.190 101 N C 1.705 177.251 175.510 0.060 0.000 1.024 101 N CA 1.758 54.838 53.050 0.050 0.000 0.853 101 N CB -0.578 37.971 38.487 0.103 0.000 1.008 101 N HN 0.342 nan 8.380 nan 0.000 0.424 102 A N 0.701 123.559 122.820 0.064 0.000 1.865 102 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 102 A C 2.111 179.820 177.584 0.208 0.000 1.191 102 A CA 1.354 53.499 52.037 0.180 0.000 0.623 102 A CB -1.174 17.988 19.000 0.270 0.000 0.826 102 A HN 0.600 nan 8.150 nan 0.000 0.444 103 W N 0.357 121.656 121.300 -0.002 0.000 2.402 103 W HA -0.099 4.558 4.660 -0.005 0.000 0.286 103 W C 1.707 178.159 176.519 -0.112 0.000 1.221 103 W CA 1.440 58.686 57.345 -0.164 0.000 1.257 103 W CB -0.124 29.039 29.460 -0.495 0.000 1.120 103 W HN 0.338 nan 8.180 nan 0.000 0.551 104 I N 0.565 121.119 120.570 -0.025 0.000 2.394 104 I HA -0.282 3.886 4.170 -0.003 0.000 0.251 104 I C 2.000 178.032 176.117 -0.141 0.000 1.136 104 I CA 1.239 62.489 61.300 -0.084 0.000 1.425 104 I CB -0.565 37.453 38.000 0.031 0.000 1.079 104 I HN -0.199 nan 8.210 nan 0.000 0.425 105 D N 1.563 121.907 120.400 -0.092 0.000 2.084 105 D HA -0.169 4.469 4.640 -0.003 0.000 0.194 105 D C 2.137 178.327 176.300 -0.183 0.000 0.990 105 D CA 1.341 55.289 54.000 -0.088 0.000 0.826 105 D CB -0.204 40.588 40.800 -0.014 0.000 0.971 105 D HN 0.352 nan 8.370 nan 0.000 0.453 106 K N 0.614 120.840 120.400 -0.289 0.000 2.103 106 K HA -0.073 4.245 4.320 -0.003 0.000 0.207 106 K C 2.259 178.569 176.600 -0.483 0.000 1.048 106 K CA 0.677 56.723 56.287 -0.402 0.000 0.930 106 K CB -0.271 31.883 32.500 -0.575 0.000 0.716 106 K HN 0.024 nan 8.250 nan 0.000 0.444 107 V N 2.513 122.065 119.914 -0.603 0.000 2.343 107 V HA -0.213 3.906 4.120 -0.003 0.000 0.247 107 V C 1.654 177.594 176.094 -0.257 0.000 1.051 107 V CA 1.720 63.762 62.300 -0.431 0.000 1.036 107 V CB -0.518 31.091 31.823 -0.355 0.000 0.654 107 V HN 0.348 nan 8.190 nan 0.000 0.451 108 N N -0.661 117.910 118.700 -0.216 0.000 2.515 108 N HA -0.070 4.668 4.740 -0.003 0.000 0.185 108 N C 1.700 177.139 175.510 -0.118 0.000 1.109 108 N CA 1.042 54.002 53.050 -0.150 0.000 0.903 108 N CB 0.094 38.511 38.487 -0.117 0.000 0.969 108 N HN 0.386 nan 8.380 nan 0.000 0.450 109 T N -0.541 113.933 114.554 -0.133 0.000 3.051 109 T HA 0.089 4.437 4.350 -0.003 0.000 0.255 109 T C 0.573 175.215 174.700 -0.096 0.000 1.085 109 T CA 0.373 62.412 62.100 -0.101 0.000 1.109 109 T CB 0.190 68.997 68.868 -0.101 0.000 0.921 109 T HN 0.067 nan 8.240 nan 0.000 0.488 110 N N 0.795 119.421 118.700 -0.123 0.000 2.672 110 N HA 0.228 4.966 4.740 -0.003 0.000 0.295 110 N C -2.485 172.970 175.510 -0.092 0.000 1.924 110 N CA -1.445 51.545 53.050 -0.099 0.000 0.851 110 N CB 1.448 39.867 38.487 -0.113 0.000 1.281 110 N HN 0.122 nan 8.380 nan 0.000 0.494 111 P HA -0.006 nan 4.420 nan 0.000 0.229 111 P C 0.569 177.847 177.300 -0.037 0.000 1.160 111 P CA 0.923 63.982 63.100 -0.068 0.000 0.777 111 P CB 0.547 32.206 31.700 -0.069 0.000 0.814 112 E N -0.143 120.039 120.200 -0.030 0.000 2.204 112 E HA -0.111 4.237 4.350 -0.003 0.000 0.195 112 E C 1.590 178.186 176.600 -0.007 0.000 0.990 112 E CA 1.956 58.346 56.400 -0.015 0.000 0.821 112 E CB -1.305 28.387 29.700 -0.014 0.000 0.750 112 E HN 0.401 nan 8.360 nan 0.000 0.477 113 T N -2.582 111.967 114.554 -0.008 0.000 2.964 113 T HA 0.253 4.601 4.350 -0.003 0.000 0.249 113 T C 1.597 176.313 174.700 0.027 0.000 1.000 113 T CA -0.246 61.859 62.100 0.010 0.000 0.992 113 T CB -0.048 68.826 68.868 0.010 0.000 1.087 113 T HN 0.019 nan 8.240 nan 0.000 0.489 114 L N 0.167 121.393 121.223 0.004 0.000 2.590 114 L HA 0.466 4.804 4.340 -0.003 0.000 0.227 114 L C 0.327 177.223 176.870 0.044 0.000 1.099 114 L CA -0.207 54.649 54.840 0.027 0.000 0.872 114 L CB 0.201 42.203 42.059 -0.094 0.000 1.088 114 L HN 0.211 nan 8.230 nan 0.000 0.479 115 L N 2.184 123.415 121.223 0.014 0.000 2.313 115 L HA 0.329 4.668 4.340 -0.003 0.000 0.282 115 L C -2.052 174.893 176.870 0.125 0.000 1.092 115 L CA -1.455 53.407 54.840 0.037 0.000 0.831 115 L CB 0.215 42.265 42.059 -0.015 0.000 1.159 115 L HN -0.211 nan 8.230 nan 0.000 0.442 116 P HA -0.045 nan 4.420 nan 0.000 0.261 116 P C 0.250 177.626 177.300 0.127 0.000 1.173 116 P CA 0.189 63.419 63.100 0.217 0.000 0.760 116 P CB 0.494 32.407 31.700 0.355 0.000 0.783 117 K N 3.335 123.746 120.400 0.018 0.000 2.089 117 K HA -0.315 4.003 4.320 -0.003 0.000 0.210 117 K C 1.516 178.048 176.600 -0.114 0.000 1.048 117 K CA 1.939 58.204 56.287 -0.037 0.000 0.926 117 K CB -0.134 32.331 32.500 -0.058 0.000 0.714 117 K HN 0.351 nan 8.250 nan 0.000 0.448 118 Q N -0.479 119.140 119.800 -0.303 0.000 2.226 118 Q HA -0.106 4.232 4.340 -0.003 0.000 0.204 118 Q C 1.762 177.495 176.000 -0.445 0.000 0.975 118 Q CA 1.587 57.055 55.803 -0.558 0.000 0.866 118 Q CB -0.225 27.725 28.738 -1.314 0.000 0.915 118 Q HN 0.305 nan 8.270 nan 0.000 0.440 119 F N 0.554 120.352 119.950 -0.253 0.000 2.134 119 F HA -0.179 4.347 4.527 -0.002 0.000 0.299 119 F C 1.662 177.392 175.800 -0.116 0.000 1.097 119 F CA 1.358 59.234 58.000 -0.206 0.000 1.264 119 F CB -0.452 38.438 39.000 -0.183 0.000 1.001 119 F HN 0.168 nan 8.300 nan 0.000 0.479 120 N N -0.778 117.977 118.700 0.093 0.000 2.080 120 N HA -0.153 4.586 4.740 -0.003 0.000 0.189 120 N C 1.675 177.189 175.510 0.007 0.000 1.036 120 N CA 1.849 54.926 53.050 0.045 0.000 0.846 120 N CB -0.472 38.023 38.487 0.013 0.000 1.015 120 N HN 0.094 nan 8.380 nan 0.000 0.423 121 T N 0.391 114.901 114.554 -0.072 0.000 2.653 121 T HA -0.168 4.181 4.350 -0.003 0.000 0.268 121 T C 1.170 175.735 174.700 -0.225 0.000 1.035 121 T CA 1.358 63.336 62.100 -0.203 0.000 1.154 121 T CB -0.404 68.249 68.868 -0.359 0.000 0.862 121 T HN 0.199 nan 8.240 nan 0.000 0.441 122 F N 0.582 120.543 119.950 0.019 0.000 2.727 122 F HA 0.408 4.933 4.527 -0.003 0.000 0.302 122 F C 1.712 177.693 175.800 0.301 0.000 1.097 122 F CA -0.132 57.978 58.000 0.182 0.000 1.330 122 F CB -0.069 39.137 39.000 0.343 0.000 1.084 122 F HN 0.287 nan 8.300 nan 0.000 0.578 123 G N 1.355 110.355 108.800 0.334 0.000 2.256 123 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.272 123 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.272 123 G C -0.277 174.878 174.900 0.426 0.000 1.076 123 G CA 0.341 45.619 45.100 0.297 0.000 0.882 123 G HN 0.480 nan 8.290 nan 0.000 0.497 124 F N -2.123 117.993 119.950 0.277 0.000 2.773 124 F HA 0.844 5.369 4.527 -0.003 0.000 0.314 124 F C -0.351 175.642 175.800 0.321 0.000 1.160 124 F CA -0.754 57.398 58.000 0.252 0.000 0.920 124 F CB 0.840 39.974 39.000 0.224 0.000 1.323 124 F HN 0.644 nan 8.300 nan 0.000 0.457 125 T N -0.966 113.687 114.554 0.166 0.000 2.916 125 T HA 0.771 5.120 4.350 -0.003 0.000 0.292 125 T C -3.204 171.399 174.700 -0.162 0.000 1.055 125 T CA -2.288 59.680 62.100 -0.219 0.000 1.009 125 T CB 1.908 70.689 68.868 -0.145 0.000 1.118 125 T HN 0.578 nan 8.240 nan 0.000 0.497 126 P HA 0.322 nan 4.420 nan 0.000 0.269 126 P C -0.602 176.717 177.300 0.032 0.000 1.209 126 P CA -0.349 62.660 63.100 -0.152 0.000 0.776 126 P CB 0.517 32.065 31.700 -0.252 0.000 0.876 127 K N 2.017 122.502 120.400 0.141 0.000 2.295 127 K HA 0.435 4.753 4.320 -0.003 0.000 0.239 127 K C 0.312 177.022 176.600 0.185 0.000 0.991 127 K CA -0.934 55.418 56.287 0.109 0.000 0.845 127 K CB 1.925 34.463 32.500 0.062 0.000 1.197 127 K HN 0.345 nan 8.250 nan 0.000 0.441 128 R N 0.365 120.964 120.500 0.164 0.000 2.582 128 R HA 0.154 4.492 4.340 -0.003 0.000 0.271 128 R C -0.693 175.777 176.300 0.283 0.000 1.078 128 R CA -0.135 56.120 56.100 0.258 0.000 1.127 128 R CB 0.452 30.851 30.300 0.165 0.000 1.038 128 R HN 0.384 nan 8.270 nan 0.000 0.500 129 W N 0.952 122.296 121.300 0.073 0.000 2.578 129 W HA 0.288 4.947 4.660 -0.003 0.000 0.346 129 W C -0.019 176.561 176.519 0.101 0.000 1.075 129 W CA -0.543 56.855 57.345 0.088 0.000 1.233 129 W CB 1.064 30.578 29.460 0.091 0.000 1.358 129 W HN 0.564 nan 8.180 nan 0.000 0.574 130 E N 0.877 121.257 120.200 0.300 0.000 2.378 130 E HA 0.507 4.855 4.350 -0.003 0.000 0.265 130 E C -2.301 174.453 176.600 0.258 0.000 0.932 130 E CA -1.940 54.608 56.400 0.246 0.000 0.795 130 E CB 1.704 31.515 29.700 0.184 0.000 1.296 130 E HN -0.067 nan 8.360 nan 0.000 0.438 131 P HA -0.204 nan 4.420 nan 0.000 0.217 131 P C 0.841 178.241 177.300 0.167 0.000 1.151 131 P CA 1.129 64.329 63.100 0.165 0.000 0.849 131 P CB -0.032 31.750 31.700 0.137 0.000 0.787 132 F N 0.918 120.900 119.950 0.053 0.000 2.171 132 F HA -0.192 4.333 4.527 -0.004 0.000 0.300 132 F C 1.644 177.458 175.800 0.024 0.000 1.090 132 F CA 1.653 59.673 58.000 0.034 0.000 1.293 132 F CB -0.579 38.435 39.000 0.023 0.000 1.013 132 F HN -0.133 nan 8.300 nan 0.000 0.486 133 D N 0.077 120.485 120.400 0.014 0.000 2.144 133 D HA -0.136 4.502 4.640 -0.003 0.000 0.200 133 D C 2.544 178.841 176.300 -0.006 0.000 0.978 133 D CA 1.570 55.486 54.000 -0.140 0.000 0.833 133 D CB -0.484 40.202 40.800 -0.190 0.000 0.961 133 D HN 0.288 nan 8.370 nan 0.000 0.470 134 V N 1.896 121.887 119.914 0.128 0.000 2.295 134 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 134 V C 2.661 178.697 176.094 -0.096 0.000 1.049 134 V CA 1.862 64.174 62.300 0.021 0.000 1.024 134 V CB -0.824 30.918 31.823 -0.134 0.000 0.648 134 V HN 0.169 nan 8.190 nan 0.000 0.447 135 A N -0.688 122.058 122.820 -0.122 0.000 1.930 135 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 135 A C 2.180 179.692 177.584 -0.120 0.000 1.175 135 A CA 1.810 53.780 52.037 -0.113 0.000 0.627 135 A CB -0.451 18.493 19.000 -0.092 0.000 0.815 135 A HN 0.398 nan 8.150 nan 0.000 0.443 136 M N -0.193 119.226 119.600 -0.300 0.000 2.374 136 M HA -0.028 4.450 4.480 -0.003 0.000 0.264 136 M C 1.883 178.063 176.300 -0.199 0.000 1.067 136 M CA 0.709 55.795 55.300 -0.356 0.000 1.103 136 M CB -1.064 31.155 32.600 -0.635 0.000 1.402 136 M HN 0.311 nan 8.290 nan 0.000 0.444 137 I N -0.493 120.023 120.570 -0.089 0.000 2.099 137 I HA -0.325 3.843 4.170 -0.003 0.000 0.239 137 I C 2.424 178.550 176.117 0.014 0.000 1.066 137 I CA 1.672 62.967 61.300 -0.008 0.000 1.324 137 I CB -1.487 36.559 38.000 0.078 0.000 1.037 137 I HN 0.191 nan 8.210 nan 0.000 0.401 138 F N 1.472 121.361 119.950 -0.101 0.000 2.102 138 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 138 F C 2.523 178.278 175.800 -0.075 0.000 1.105 138 F CA 1.535 59.491 58.000 -0.074 0.000 1.239 138 F CB -0.387 38.563 39.000 -0.082 0.000 0.991 138 F HN -0.201 nan 8.300 nan 0.000 0.474 139 V N 0.560 120.468 119.914 -0.010 0.000 2.287 139 V HA -0.290 3.829 4.120 -0.003 0.000 0.248 139 V C 2.734 178.693 176.094 -0.225 0.000 1.053 139 V CA 2.126 64.352 62.300 -0.123 0.000 1.027 139 V CB -1.634 30.152 31.823 -0.062 0.000 0.646 139 V HN 0.575 nan 8.190 nan 0.000 0.447 140 G N -0.453 108.212 108.800 -0.224 0.000 2.408 140 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.217 140 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.217 140 G C 1.620 176.404 174.900 -0.193 0.000 1.150 140 G CA 1.644 46.609 45.100 -0.225 0.000 0.776 140 G HN 0.602 nan 8.290 nan 0.000 0.542 141 T N -3.748 110.696 114.554 -0.183 0.000 3.023 141 T HA 0.344 4.692 4.350 -0.003 0.000 0.253 141 T C 1.795 176.406 174.700 -0.149 0.000 1.038 141 T CA 0.774 62.788 62.100 -0.144 0.000 0.962 141 T CB 0.360 69.189 68.868 -0.064 0.000 1.018 141 T HN 0.121 nan 8.240 nan 0.000 0.521 142 M N 1.528 120.960 119.600 -0.279 0.000 3.049 142 M HA 0.665 5.143 4.480 -0.003 0.000 0.234 142 M C 2.275 178.431 176.300 -0.240 0.000 1.632 142 M CA 1.068 56.208 55.300 -0.267 0.000 1.259 142 M CB -0.565 31.618 32.600 -0.694 0.000 1.199 142 M HN 0.112 nan 8.290 nan 0.000 0.580 143 A N 0.684 123.284 122.820 -0.367 0.000 1.898 143 A HA -0.091 4.228 4.320 -0.003 0.000 0.216 143 A C 1.769 179.273 177.584 -0.134 0.000 1.181 143 A CA 2.082 54.005 52.037 -0.189 0.000 0.620 143 A CB -0.951 17.964 19.000 -0.141 0.000 0.819 143 A HN 0.650 nan 8.150 nan 0.000 0.442 144 N N -1.078 117.520 118.700 -0.170 0.000 2.376 144 N HA -0.010 4.728 4.740 -0.003 0.000 0.177 144 N C 1.711 177.086 175.510 -0.226 0.000 1.024 144 N CA 0.889 53.844 53.050 -0.159 0.000 0.893 144 N CB -0.305 38.088 38.487 -0.157 0.000 0.980 144 N HN 0.576 nan 8.380 nan 0.000 0.439 145 R N -0.719 119.580 120.500 -0.335 0.000 2.080 145 R HA 0.113 4.451 4.340 -0.003 0.000 0.222 145 R C 0.392 176.257 176.300 -0.725 0.000 1.107 145 R CA 1.042 56.762 56.100 -0.633 0.000 0.980 145 R CB 0.076 29.769 30.300 -1.011 0.000 0.879 145 R HN 0.087 nan 8.270 nan 0.000 0.439 146 F N -1.810 118.090 119.950 -0.082 0.000 2.706 146 F HA 0.328 4.853 4.527 -0.003 0.000 0.313 146 F C 0.993 176.757 175.800 -0.059 0.000 1.096 146 F CA -0.199 57.761 58.000 -0.066 0.000 1.219 146 F CB 1.196 40.153 39.000 -0.071 0.000 1.051 146 F HN -0.129 nan 8.300 nan 0.000 0.568 147 S N -0.993 114.750 115.700 0.071 0.000 3.053 147 S HA 0.094 4.562 4.470 -0.003 0.000 0.255 147 S C 0.039 174.640 174.600 0.002 0.000 0.976 147 S CA -0.076 58.145 58.200 0.035 0.000 1.159 147 S CB -0.059 63.158 63.200 0.028 0.000 1.110 147 S HN 0.181 nan 8.310 nan 0.000 0.633 148 D N 1.043 121.431 120.400 -0.020 0.000 2.720 148 D HA 0.343 4.982 4.640 -0.003 0.000 0.285 148 D C -0.625 175.662 176.300 -0.021 0.000 1.359 148 D CA 0.051 54.037 54.000 -0.023 0.000 0.818 148 D CB 0.596 41.371 40.800 -0.041 0.000 1.108 148 D HN 0.080 nan 8.370 nan 0.000 0.474 149 S N -0.088 115.604 115.700 -0.013 0.000 2.489 149 S HA 0.575 5.043 4.470 -0.003 0.000 0.277 149 S C -0.184 174.411 174.600 -0.007 0.000 1.230 149 S CA -0.298 57.894 58.200 -0.013 0.000 1.053 149 S CB 1.570 64.766 63.200 -0.005 0.000 0.955 149 S HN 0.231 nan 8.310 nan 0.000 0.488 150 T N 0.869 115.418 114.554 -0.008 0.000 3.012 150 T HA 0.437 4.785 4.350 -0.003 0.000 0.330 150 T C -0.317 174.382 174.700 -0.001 0.000 1.321 150 T CA -0.606 61.493 62.100 -0.001 0.000 1.067 150 T CB 1.003 69.873 68.868 0.003 0.000 1.235 150 T HN 0.481 nan 8.240 nan 0.000 0.479 151 S N 2.457 118.161 115.700 0.006 0.000 2.941 151 S HA 0.294 4.762 4.470 -0.003 0.000 0.251 151 S C 0.990 175.605 174.600 0.025 0.000 1.029 151 S CA -0.467 57.739 58.200 0.010 0.000 1.062 151 S CB 0.083 63.287 63.200 0.007 0.000 0.977 151 S HN 0.768 nan 8.310 nan 0.000 0.552 152 E N 1.638 121.852 120.200 0.025 0.000 2.097 152 E HA -0.151 4.198 4.350 -0.003 0.000 0.196 152 E C 1.335 177.946 176.600 0.019 0.000 1.000 152 E CA 1.811 58.230 56.400 0.031 0.000 0.804 152 E CB -0.410 29.303 29.700 0.022 0.000 0.740 152 E HN 0.645 nan 8.360 nan 0.000 0.454 153 I N 1.345 121.920 120.570 0.008 0.000 2.226 153 I HA -0.256 3.913 4.170 -0.003 0.000 0.245 153 I C 1.924 178.044 176.117 0.003 0.000 1.100 153 I CA 1.004 62.304 61.300 -0.000 0.000 1.374 153 I CB -0.195 37.803 38.000 -0.003 0.000 1.057 153 I HN 0.016 nan 8.210 nan 0.000 0.413 154 D N 0.759 121.167 120.400 0.013 0.000 2.144 154 D HA -0.131 4.507 4.640 -0.003 0.000 0.200 154 D C 1.863 178.189 176.300 0.043 0.000 0.978 154 D CA 0.993 55.006 54.000 0.021 0.000 0.833 154 D CB -0.459 40.353 40.800 0.021 0.000 0.961 154 D HN 0.295 nan 8.370 nan 0.000 0.470 155 N N 0.936 119.678 118.700 0.071 0.000 2.094 155 N HA -0.159 4.579 4.740 -0.003 0.000 0.191 155 N C 1.874 177.388 175.510 0.006 0.000 1.023 155 N CA 0.455 53.593 53.050 0.147 0.000 0.857 155 N CB -0.536 38.084 38.487 0.222 0.000 1.013 155 N HN 0.196 nan 8.380 nan 0.000 0.426 156 L N 0.547 121.740 121.223 -0.050 0.000 2.093 156 L HA 0.085 4.423 4.340 -0.003 0.000 0.208 156 L C 1.989 178.805 176.870 -0.090 0.000 1.085 156 L CA 1.332 56.102 54.840 -0.118 0.000 0.755 156 L CB -0.691 41.322 42.059 -0.078 0.000 0.904 156 L HN 0.133 nan 8.230 nan 0.000 0.435 157 A N -0.602 122.194 122.820 -0.039 0.000 1.930 157 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 157 A C 2.199 179.778 177.584 -0.009 0.000 1.175 157 A CA 1.727 53.751 52.037 -0.022 0.000 0.627 157 A CB -0.881 18.115 19.000 -0.006 0.000 0.815 157 A HN 0.504 nan 8.150 nan 0.000 0.443 158 L N -0.727 120.507 121.223 0.018 0.000 2.027 158 L HA -0.067 4.271 4.340 -0.003 0.000 0.206 158 L C 2.221 179.107 176.870 0.026 0.000 1.074 158 L CA 2.025 56.905 54.840 0.066 0.000 0.745 158 L CB -0.595 41.558 42.059 0.157 0.000 0.898 158 L HN 0.310 nan 8.230 nan 0.000 0.433 159 L N -0.545 120.600 121.223 -0.130 0.000 2.013 159 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 159 L C 2.363 179.164 176.870 -0.116 0.000 1.073 159 L CA 2.624 57.295 54.840 -0.281 0.000 0.753 159 L CB -1.138 40.538 42.059 -0.640 0.000 0.890 159 L HN 0.388 nan 8.230 nan 0.000 0.432 160 T N -0.204 114.292 114.554 -0.097 0.000 2.684 160 T HA -0.204 4.144 4.350 -0.003 0.000 0.267 160 T C 1.863 176.552 174.700 -0.018 0.000 1.036 160 T CA 1.512 63.580 62.100 -0.053 0.000 1.148 160 T CB -0.557 68.281 68.868 -0.050 0.000 0.863 160 T HN 0.566 nan 8.240 nan 0.000 0.436 161 A N 1.029 123.846 122.820 -0.004 0.000 1.930 161 A HA 0.060 4.378 4.320 -0.003 0.000 0.217 161 A C 2.251 179.856 177.584 0.035 0.000 1.175 161 A CA 1.075 53.118 52.037 0.010 0.000 0.627 161 A CB -0.731 18.280 19.000 0.019 0.000 0.815 161 A HN 0.502 nan 8.150 nan 0.000 0.443 162 L N -1.245 120.029 121.223 0.086 0.000 2.201 162 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 162 L C 2.477 179.451 176.870 0.173 0.000 1.105 162 L CA 1.355 56.310 54.840 0.191 0.000 0.775 162 L CB -0.337 41.874 42.059 0.254 0.000 0.913 162 L HN 0.330 nan 8.230 nan 0.000 0.440 163 K N -0.034 120.414 120.400 0.079 0.000 2.103 163 K HA -0.124 4.194 4.320 -0.003 0.000 0.204 163 K C 1.577 178.198 176.600 0.036 0.000 1.052 163 K CA 1.136 57.458 56.287 0.059 0.000 0.945 163 K CB 0.120 32.628 32.500 0.013 0.000 0.722 163 K HN 0.165 nan 8.250 nan 0.000 0.443 164 D N 0.178 120.582 120.400 0.006 0.000 2.183 164 D HA -0.140 4.498 4.640 -0.003 0.000 0.203 164 D C 1.660 177.926 176.300 -0.058 0.000 0.969 164 D CA 1.115 55.103 54.000 -0.021 0.000 0.842 164 D CB 0.127 40.910 40.800 -0.027 0.000 0.957 164 D HN 0.168 nan 8.370 nan 0.000 0.484 165 K N -0.768 119.568 120.400 -0.107 0.000 2.137 165 K HA -0.056 4.262 4.320 -0.003 0.000 0.202 165 K C 0.769 177.151 176.600 -0.364 0.000 1.052 165 K CA 0.889 57.003 56.287 -0.288 0.000 0.961 165 K CB 0.040 32.284 32.500 -0.426 0.000 0.741 165 K HN 0.100 nan 8.250 nan 0.000 0.452 166 Y N 0.227 120.537 120.300 0.016 0.000 2.557 166 Y HA 0.363 4.912 4.550 -0.003 0.000 0.247 166 Y C 0.337 176.247 175.900 0.015 0.000 1.164 166 Y CA -0.039 58.072 58.100 0.019 0.000 1.218 166 Y CB 1.310 39.787 38.460 0.027 0.000 1.210 166 Y HN 0.293 nan 8.280 nan 0.000 0.529 167 G N -0.189 108.682 108.800 0.120 0.000 2.733 167 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.686 167 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.686 167 G C 0.571 175.520 174.900 0.083 0.000 1.373 167 G CA -0.515 44.633 45.100 0.080 0.000 0.838 167 G HN 0.020 nan 8.290 nan 0.000 0.588 168 V N 1.065 121.008 119.914 0.050 0.000 2.220 168 V HA -0.275 3.843 4.120 -0.003 0.000 0.250 168 V C 3.018 179.137 176.094 0.042 0.000 1.056 168 V CA 3.307 65.629 62.300 0.037 0.000 1.016 168 V CB -1.126 30.710 31.823 0.021 0.000 0.639 168 V HN 1.009 nan 8.190 nan 0.000 0.446 169 S N -0.805 114.919 115.700 0.040 0.000 2.406 169 S HA -0.232 4.236 4.470 -0.003 0.000 0.228 169 S C 1.957 176.583 174.600 0.042 0.000 1.020 169 S CA 1.510 59.732 58.200 0.036 0.000 0.965 169 S CB -0.326 62.891 63.200 0.029 0.000 0.798 169 S HN 0.613 nan 8.310 nan 0.000 0.488 170 Q N 1.680 121.513 119.800 0.055 0.000 2.137 170 Q HA 0.089 4.427 4.340 -0.003 0.000 0.198 170 Q C 2.122 178.147 176.000 0.042 0.000 0.960 170 Q CA 1.589 57.415 55.803 0.039 0.000 0.847 170 Q CB -1.019 27.765 28.738 0.078 0.000 0.915 170 Q HN 0.465 nan 8.270 nan 0.000 0.448 171 G N 0.578 109.452 108.800 0.123 0.000 2.440 171 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.218 171 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.218 171 G C 1.387 176.357 174.900 0.116 0.000 1.154 171 G CA 1.208 46.400 45.100 0.154 0.000 0.767 171 G HN 0.423 nan 8.290 nan 0.000 0.552 172 M N 1.432 121.084 119.600 0.087 0.000 2.175 172 M HA 0.230 4.708 4.480 -0.003 0.000 0.264 172 M C 2.592 178.979 176.300 0.145 0.000 1.063 172 M CA 1.569 56.937 55.300 0.114 0.000 1.119 172 M CB -0.363 32.280 32.600 0.071 0.000 1.377 172 M HN 0.211 nan 8.290 nan 0.000 0.415 173 A N -1.260 121.604 122.820 0.073 0.000 1.968 173 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 173 A C 2.094 179.693 177.584 0.025 0.000 1.169 173 A CA 1.530 53.593 52.037 0.043 0.000 0.638 173 A CB -0.945 18.059 19.000 0.006 0.000 0.812 173 A HN 0.366 nan 8.150 nan 0.000 0.446 174 V N -1.312 118.598 119.914 -0.006 0.000 2.323 174 V HA -0.183 3.935 4.120 -0.003 0.000 0.244 174 V C 2.200 178.339 176.094 0.074 0.000 1.041 174 V CA 1.813 64.089 62.300 -0.040 0.000 1.025 174 V CB -1.013 30.700 31.823 -0.183 0.000 0.656 174 V HN 0.593 nan 8.190 nan 0.000 0.451 175 F N 2.425 122.377 119.950 0.004 0.000 2.087 175 F HA -0.260 4.265 4.527 -0.003 0.000 0.299 175 F C 2.195 178.016 175.800 0.035 0.000 1.100 175 F CA 2.119 60.131 58.000 0.020 0.000 1.226 175 F CB -0.398 38.616 39.000 0.023 0.000 0.983 175 F HN 0.242 nan 8.300 nan 0.000 0.479 176 N N -0.011 118.736 118.700 0.080 0.000 2.512 176 N HA -0.134 4.604 4.740 -0.003 0.000 0.183 176 N C 1.739 177.288 175.510 0.066 0.000 1.073 176 N CA 0.723 53.787 53.050 0.024 0.000 0.911 176 N CB -0.427 38.120 38.487 0.100 0.000 0.964 176 N HN 0.575 nan 8.380 nan 0.000 0.447 177 Q N 0.275 120.106 119.800 0.050 0.000 2.163 177 Q HA 0.117 4.455 4.340 -0.003 0.000 0.198 177 Q C 1.747 177.839 176.000 0.153 0.000 0.954 177 Q CA 0.506 56.378 55.803 0.115 0.000 0.851 177 Q CB 0.264 29.031 28.738 0.049 0.000 0.928 177 Q HN 0.296 nan 8.270 nan 0.000 0.459 178 L N -0.028 121.177 121.223 -0.031 0.000 2.127 178 L HA 0.035 4.373 4.340 -0.003 0.000 0.203 178 L C 1.081 177.722 176.870 -0.381 0.000 1.080 178 L CA 0.679 55.430 54.840 -0.147 0.000 0.768 178 L CB 0.187 42.172 42.059 -0.122 0.000 0.924 178 L HN -0.092 nan 8.230 nan 0.000 0.444 179 K N 0.803 120.904 120.400 -0.499 0.000 2.877 179 K HA 0.140 4.458 4.320 -0.003 0.000 0.176 179 K C -0.963 175.373 176.600 -0.440 0.000 1.075 179 K CA -0.715 55.186 56.287 -0.642 0.000 0.939 179 K CB -0.184 31.831 32.500 -0.809 0.000 1.237 179 K HN 0.078 nan 8.250 nan 0.000 0.607 180 W N 2.454 123.630 121.300 -0.206 0.000 2.148 180 W HA 0.165 4.824 4.660 -0.003 0.000 0.347 180 W C 0.754 177.216 176.519 -0.096 0.000 1.288 180 W CA -1.012 56.254 57.345 -0.132 0.000 1.252 180 W CB 0.119 29.528 29.460 -0.085 0.000 1.156 180 W HN 0.173 nan 8.180 nan 0.000 0.580 181 L N 2.713 124.064 121.223 0.213 0.000 2.023 181 L HA 0.084 4.423 4.340 -0.003 0.000 0.205 181 L C 0.666 177.671 176.870 0.225 0.000 1.073 181 L CA 1.417 56.350 54.840 0.155 0.000 0.745 181 L CB -0.965 41.167 42.059 0.122 0.000 0.900 181 L HN 0.482 nan 8.230 nan 0.000 0.435 182 V N -2.392 117.670 119.914 0.246 0.000 3.049 182 V HA 0.599 4.717 4.120 -0.003 0.000 0.309 182 V C -0.826 175.287 176.094 0.031 0.000 1.148 182 V CA -1.129 61.284 62.300 0.189 0.000 0.990 182 V CB 1.770 33.651 31.823 0.097 0.000 1.039 182 V HN 0.337 nan 8.190 nan 0.000 0.430 183 N N 3.327 121.982 118.700 -0.074 0.000 2.461 183 N HA 0.558 5.296 4.740 -0.003 0.000 0.284 183 N C -2.032 173.378 175.510 -0.167 0.000 1.049 183 N CA -1.840 50.991 53.050 -0.366 0.000 0.889 183 N CB 2.639 40.649 38.487 -0.794 0.000 1.365 183 N HN 0.551 nan 8.380 nan 0.000 0.499 184 P HA 0.021 nan 4.420 nan 0.000 0.233 184 P C 0.683 177.935 177.300 -0.080 0.000 1.167 184 P CA 0.609 63.659 63.100 -0.083 0.000 0.770 184 P CB 0.221 31.877 31.700 -0.073 0.000 0.837 185 S N -1.225 114.404 115.700 -0.117 0.000 2.575 185 S HA 0.324 4.792 4.470 -0.003 0.000 0.215 185 S C 1.158 175.726 174.600 -0.053 0.000 0.966 185 S CA -0.251 57.898 58.200 -0.084 0.000 0.911 185 S CB -0.660 62.479 63.200 -0.101 0.000 0.780 185 S HN 0.180 nan 8.310 nan 0.000 0.514 186 A N 3.502 126.300 122.820 -0.038 0.000 2.566 186 A HA 0.411 4.729 4.320 -0.003 0.000 0.245 186 A C -2.175 175.412 177.584 0.004 0.000 1.056 186 A CA -0.906 51.135 52.037 0.005 0.000 0.757 186 A CB -0.727 18.297 19.000 0.040 0.000 0.979 186 A HN 0.320 nan 8.150 nan 0.000 0.508 187 P HA 0.189 nan 4.420 nan 0.000 0.262 187 P C 0.109 177.413 177.300 0.006 0.000 1.199 187 P CA 0.388 63.491 63.100 0.005 0.000 0.763 187 P CB 0.495 32.199 31.700 0.006 0.000 0.790 188 T N -1.058 113.497 114.554 0.002 0.000 2.918 188 T HA 0.313 4.661 4.350 -0.003 0.000 0.286 188 T C 1.104 175.803 174.700 -0.001 0.000 1.026 188 T CA -0.554 61.547 62.100 0.001 0.000 1.031 188 T CB 1.114 69.983 68.868 0.002 0.000 1.046 188 T HN 0.134 nan 8.240 nan 0.000 0.479 189 T N 1.370 115.922 114.554 -0.004 0.000 2.904 189 T HA 0.154 4.502 4.350 -0.003 0.000 0.267 189 T C 0.761 175.460 174.700 -0.002 0.000 1.059 189 T CA 0.798 62.895 62.100 -0.005 0.000 1.137 189 T CB -0.372 68.490 68.868 -0.009 0.000 0.879 189 T HN 0.552 nan 8.240 nan 0.000 0.467 190 I N 1.677 122.247 120.570 0.000 0.000 2.331 190 I HA 0.428 4.596 4.170 -0.003 0.000 0.292 190 I C 0.444 176.565 176.117 0.007 0.000 0.998 190 I CA -1.062 60.241 61.300 0.005 0.000 1.267 190 I CB 1.161 39.167 38.000 0.010 0.000 1.386 190 I HN 0.061 nan 8.210 nan 0.000 0.476 191 A N 5.400 128.223 122.820 0.006 0.000 2.483 191 A HA 0.188 4.506 4.320 -0.003 0.000 0.238 191 A C 1.400 178.989 177.584 0.009 0.000 1.070 191 A CA -0.105 51.936 52.037 0.006 0.000 0.770 191 A CB 0.480 19.482 19.000 0.004 0.000 1.008 191 A HN 0.826 nan 8.150 nan 0.000 0.497 192 V N 0.400 120.319 119.914 0.008 0.000 2.392 192 V HA -0.307 3.811 4.120 -0.003 0.000 0.249 192 V C 1.879 177.979 176.094 0.010 0.000 1.059 192 V CA 2.456 64.763 62.300 0.010 0.000 1.051 192 V CB -1.513 30.314 31.823 0.007 0.000 0.658 192 V HN 0.874 nan 8.190 nan 0.000 0.455 193 Q N 0.982 120.786 119.800 0.007 0.000 2.197 193 Q HA -0.183 4.155 4.340 -0.003 0.000 0.207 193 Q C 2.219 178.224 176.000 0.009 0.000 0.984 193 Q CA 2.416 58.223 55.803 0.007 0.000 0.869 193 Q CB -0.395 28.346 28.738 0.005 0.000 0.906 193 Q HN 0.838 nan 8.270 nan 0.000 0.426 194 E N 0.056 120.262 120.200 0.011 0.000 2.045 194 E HA 0.063 4.411 4.350 -0.003 0.000 0.190 194 E C 0.719 177.331 176.600 0.019 0.000 0.968 194 E CA 1.152 57.561 56.400 0.014 0.000 0.813 194 E CB 0.137 29.845 29.700 0.013 0.000 0.780 194 E HN 0.318 nan 8.360 nan 0.000 0.455 195 S N 0.688 116.403 115.700 0.025 0.000 2.636 195 S HA 0.418 4.886 4.470 -0.003 0.000 0.268 195 S C -1.047 173.581 174.600 0.046 0.000 1.159 195 S CA -1.156 57.065 58.200 0.034 0.000 0.815 195 S CB 1.885 65.110 63.200 0.040 0.000 1.130 195 S HN 0.287 nan 8.310 nan 0.000 0.471 196 N N -0.200 118.535 118.700 0.059 0.000 2.262 196 N HA 0.359 5.097 4.740 -0.003 0.000 0.295 196 N C -1.247 174.347 175.510 0.140 0.000 1.161 196 N CA -0.495 52.606 53.050 0.084 0.000 0.767 196 N CB 1.172 39.695 38.487 0.060 0.000 1.499 196 N HN 0.620 nan 8.380 nan 0.000 0.476 197 Y N 0.000 120.305 120.300 0.008 0.000 2.660 197 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 197 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 197 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 197 Y HN 0.000 nan 8.280 nan 0.000 0.758