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 2vcz_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.063 177.300 -0.395 0.000 1.155 2 P CA 0.000 62.923 63.100 -0.294 0.000 0.800 2 P CB 0.000 31.399 31.700 -0.502 0.000 0.726 3 N N 1.373 119.866 118.700 -0.345 0.000 2.437 3 N HA 0.239 4.979 4.740 0.000 0.000 0.243 3 N C -1.133 174.219 175.510 -0.262 0.000 1.041 3 N CA -0.088 52.832 53.050 -0.217 0.000 0.940 3 N CB 0.372 38.792 38.487 -0.111 0.000 1.133 3 N HN 0.264 nan 8.380 nan 0.000 0.506 4 Y N 2.094 122.403 120.300 0.015 0.000 2.330 4 Y HA 0.301 4.851 4.550 0.000 0.000 0.336 4 Y C 0.374 176.299 175.900 0.041 0.000 1.036 4 Y CA -0.625 57.497 58.100 0.036 0.000 1.125 4 Y CB 1.427 39.859 38.460 -0.046 0.000 1.194 4 Y HN 0.294 nan 8.280 nan 0.000 0.469 5 K N 3.949 124.501 120.400 0.253 0.000 2.545 5 K HA 0.484 4.804 4.320 0.000 0.000 0.252 5 K C -2.026 174.729 176.600 0.257 0.000 0.948 5 K CA -0.843 55.570 56.287 0.211 0.000 0.827 5 K CB 1.055 33.631 32.500 0.127 0.000 1.128 5 K HN 0.644 nan 8.250 nan 0.000 0.429 6 L N 3.579 124.991 121.223 0.314 0.000 2.275 6 L HA 0.461 4.802 4.340 0.000 0.000 0.288 6 L C -1.048 175.981 176.870 0.265 0.000 1.046 6 L CA 0.440 55.453 54.840 0.287 0.000 0.805 6 L CB 1.705 43.959 42.059 0.326 0.000 1.193 6 L HN 0.596 nan 8.230 nan 0.000 0.426 7 T N 5.246 119.927 114.554 0.211 0.000 2.792 7 T HA 0.574 4.924 4.350 0.000 0.000 0.280 7 T C -1.403 173.361 174.700 0.107 0.000 0.990 7 T CA -0.173 62.030 62.100 0.171 0.000 0.960 7 T CB 0.900 69.893 68.868 0.208 0.000 0.939 7 T HN 0.543 nan 8.240 nan 0.000 0.439 8 Y N 1.809 121.988 120.300 -0.202 0.000 2.871 8 Y HA 0.574 5.124 4.550 0.000 0.000 0.331 8 Y C -1.659 173.997 175.900 -0.407 0.000 1.378 8 Y CA -2.100 55.784 58.100 -0.361 0.000 1.079 8 Y CB 0.730 39.094 38.460 -0.161 0.000 1.441 8 Y HN 0.536 nan 8.280 nan 0.000 0.446 9 F N 1.337 120.779 119.950 -0.847 0.000 2.390 9 F HA 0.218 4.745 4.527 0.000 0.000 0.307 9 F C 0.835 176.480 175.800 -0.258 0.000 1.227 9 F CA -0.343 57.311 58.000 -0.578 0.000 1.179 9 F CB 0.153 38.724 39.000 -0.714 0.000 1.280 9 F HN 0.414 nan 8.300 nan 0.000 0.548 10 N N 2.306 121.041 118.700 0.060 0.000 2.671 10 N HA 0.269 5.009 4.740 0.000 0.000 0.274 10 N C -1.122 174.426 175.510 0.064 0.000 1.188 10 N CA 0.192 53.279 53.050 0.061 0.000 1.065 10 N CB -0.276 38.229 38.487 0.030 0.000 1.415 10 N HN 0.639 nan 8.380 nan 0.000 0.511 11 M N 1.696 121.380 119.600 0.139 0.000 2.660 11 M HA 0.210 4.690 4.480 0.000 0.000 0.281 11 M C -0.168 176.287 176.300 0.259 0.000 1.131 11 M CA -0.697 54.690 55.300 0.144 0.000 0.858 11 M CB 1.121 33.773 32.600 0.087 0.000 1.732 11 M HN 0.222 nan 8.290 nan 0.000 0.516 12 R N 1.479 122.084 120.500 0.175 0.000 2.070 12 R HA 0.183 4.523 4.340 0.000 0.000 0.227 12 R C 1.254 177.641 176.300 0.145 0.000 1.147 12 R CA 1.666 57.863 56.100 0.162 0.000 0.924 12 R CB -0.767 29.584 30.300 0.086 0.000 0.827 12 R HN 1.007 nan 8.270 nan 0.000 0.431 13 G N 0.983 109.833 108.800 0.084 0.000 2.632 13 G HA2 -0.403 3.557 3.960 0.000 0.000 0.322 13 G HA3 -0.403 3.557 3.960 0.000 0.000 0.322 13 G C 0.518 175.367 174.900 -0.084 0.000 1.326 13 G CA 0.911 46.038 45.100 0.044 0.000 0.986 13 G HN 0.423 nan 8.290 nan 0.000 0.541 14 R N 0.831 121.228 120.500 -0.171 0.000 2.299 14 R HA 0.323 4.663 4.340 0.000 0.000 0.197 14 R C 2.646 178.662 176.300 -0.474 0.000 0.971 14 R CA 0.991 56.932 56.100 -0.264 0.000 1.030 14 R CB -0.116 30.093 30.300 -0.152 0.000 0.932 14 R HN 0.525 nan 8.270 nan 0.000 0.477 15 A N 0.672 123.012 122.820 -0.800 0.000 2.147 15 A HA -0.039 4.281 4.320 0.000 0.000 0.211 15 A C 1.824 179.280 177.584 -0.212 0.000 1.160 15 A CA 0.336 52.037 52.037 -0.559 0.000 0.781 15 A CB 0.115 18.714 19.000 -0.669 0.000 0.842 15 A HN 0.091 nan 8.150 nan 0.000 0.475 16 E N 0.323 120.452 120.200 -0.118 0.000 2.118 16 E HA -0.208 4.142 4.350 0.000 0.000 0.195 16 E C 1.574 178.105 176.600 -0.115 0.000 0.992 16 E CA 1.390 57.784 56.400 -0.011 0.000 0.804 16 E CB -0.359 29.331 29.700 -0.016 0.000 0.741 16 E HN 0.510 nan 8.360 nan 0.000 0.458 17 I N 0.240 120.741 120.570 -0.114 0.000 2.264 17 I HA -0.220 3.950 4.170 0.000 0.000 0.248 17 I C 1.911 177.971 176.117 -0.095 0.000 1.111 17 I CA 1.282 62.552 61.300 -0.049 0.000 1.382 17 I CB -0.200 37.883 38.000 0.138 0.000 1.060 17 I HN 0.209 nan 8.210 nan 0.000 0.418 18 I N 0.119 120.567 120.570 -0.203 0.000 2.226 18 I HA -0.291 3.880 4.170 0.000 0.000 0.245 18 I C 2.590 178.467 176.117 -0.401 0.000 1.100 18 I CA 1.240 62.311 61.300 -0.382 0.000 1.374 18 I CB -0.531 37.253 38.000 -0.361 0.000 1.057 18 I HN 0.178 nan 8.210 nan 0.000 0.413 19 R N -0.238 120.127 120.500 -0.224 0.000 2.081 19 R HA -0.191 4.149 4.340 0.000 0.000 0.235 19 R C 2.368 178.466 176.300 -0.337 0.000 1.131 19 R CA 1.508 57.429 56.100 -0.299 0.000 0.960 19 R CB -0.539 29.643 30.300 -0.196 0.000 0.856 19 R HN 0.290 nan 8.270 nan 0.000 0.436 20 Y N 1.046 121.137 120.300 -0.349 0.000 2.181 20 Y HA -0.123 4.428 4.550 0.000 0.000 0.288 20 Y C 2.218 178.059 175.900 -0.097 0.000 1.146 20 Y CA 0.623 58.550 58.100 -0.289 0.000 1.164 20 Y CB -0.432 37.850 38.460 -0.297 0.000 0.982 20 Y HN -0.019 nan 8.280 nan 0.000 0.515 21 I N -1.655 118.981 120.570 0.111 0.000 2.179 21 I HA -0.333 3.837 4.170 0.000 0.000 0.242 21 I C 2.006 178.082 176.117 -0.068 0.000 1.088 21 I CA 1.231 62.552 61.300 0.035 0.000 1.357 21 I CB -0.517 37.319 38.000 -0.273 0.000 1.051 21 I HN 0.032 nan 8.210 nan 0.000 0.409 22 F N 1.146 120.955 119.950 -0.235 0.000 2.095 22 F HA -0.242 4.285 4.527 0.000 0.000 0.298 22 F C 2.644 178.381 175.800 -0.105 0.000 1.104 22 F CA 1.351 59.185 58.000 -0.277 0.000 1.232 22 F CB -1.215 37.430 39.000 -0.591 0.000 0.987 22 F HN 0.017 nan 8.300 nan 0.000 0.475 23 A N -0.866 121.995 122.820 0.068 0.000 1.865 23 A HA -0.306 4.014 4.320 0.000 0.000 0.217 23 A C 2.168 179.813 177.584 0.101 0.000 1.191 23 A CA 1.918 53.979 52.037 0.040 0.000 0.623 23 A CB -1.658 17.282 19.000 -0.099 0.000 0.826 23 A HN 0.489 nan 8.150 nan 0.000 0.444 24 Y N 0.232 120.560 120.300 0.047 0.000 2.181 24 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 24 Y C 1.778 177.725 175.900 0.079 0.000 1.146 24 Y CA 1.867 60.037 58.100 0.117 0.000 1.164 24 Y CB -0.143 38.512 38.460 0.325 0.000 0.982 24 Y HN 0.199 nan 8.280 nan 0.000 0.515 25 L N 0.276 121.601 121.223 0.169 0.000 2.599 25 L HA -0.010 4.330 4.340 0.000 0.000 0.230 25 L C 0.369 177.250 176.870 0.018 0.000 1.141 25 L CA 0.875 55.752 54.840 0.062 0.000 0.877 25 L CB -0.446 41.657 42.059 0.073 0.000 1.009 25 L HN 0.196 nan 8.230 nan 0.000 0.447 26 D N 1.146 121.562 120.400 0.026 0.000 2.699 26 D HA -0.222 4.418 4.640 0.000 0.000 0.239 26 D C -0.342 175.998 176.300 0.067 0.000 1.136 26 D CA 0.604 54.623 54.000 0.032 0.000 0.668 26 D CB -0.971 39.823 40.800 -0.010 0.000 1.060 26 D HN 0.251 nan 8.370 nan 0.000 0.429 27 I N 1.341 121.983 120.570 0.120 0.000 2.339 27 I HA 0.184 4.354 4.170 0.000 0.000 0.290 27 I C 0.688 176.861 176.117 0.093 0.000 0.994 27 I CA -0.985 60.399 61.300 0.140 0.000 1.191 27 I CB 1.463 39.599 38.000 0.226 0.000 1.343 27 I HN -0.086 nan 8.210 nan 0.000 0.458 28 Q N 6.224 126.066 119.800 0.070 0.000 2.293 28 Q HA 0.366 4.707 4.340 0.000 0.000 0.251 28 Q C -1.039 174.958 176.000 -0.005 0.000 0.930 28 Q CA -0.097 55.717 55.803 0.018 0.000 0.893 28 Q CB 1.636 30.376 28.738 0.004 0.000 1.215 28 Q HN 0.606 nan 8.270 nan 0.000 0.425 29 Y N -2.621 117.494 120.300 -0.310 0.000 2.656 29 Y HA 0.415 4.965 4.550 0.000 0.000 0.334 29 Y C -1.031 174.762 175.900 -0.178 0.000 1.179 29 Y CA -1.398 56.495 58.100 -0.345 0.000 1.050 29 Y CB 1.084 38.986 38.460 -0.931 0.000 1.308 29 Y HN 0.572 nan 8.280 nan 0.000 0.456 30 E N 1.557 121.683 120.200 -0.123 0.000 2.167 30 E HA 0.161 4.511 4.350 0.000 0.000 0.284 30 E C -1.302 175.279 176.600 -0.031 0.000 1.016 30 E CA -0.538 55.782 56.400 -0.133 0.000 0.817 30 E CB 0.726 30.419 29.700 -0.011 0.000 1.080 30 E HN 0.675 nan 8.360 nan 0.000 0.397 31 D N 4.032 124.347 120.400 -0.142 0.000 2.522 31 D HA 0.004 4.644 4.640 0.000 0.000 0.218 31 D C -0.884 175.534 176.300 0.197 0.000 1.149 31 D CA -0.166 53.898 54.000 0.107 0.000 0.981 31 D CB -0.111 40.724 40.800 0.057 0.000 1.041 31 D HN 0.469 nan 8.370 nan 0.000 0.518 32 H N 3.912 123.056 119.070 0.125 0.000 2.800 32 H HA 0.299 4.855 4.556 0.000 0.000 0.291 32 H C -0.353 175.043 175.328 0.114 0.000 1.076 32 H CA -0.428 55.681 56.048 0.101 0.000 1.452 32 H CB 0.509 30.323 29.762 0.087 0.000 1.461 32 H HN 0.232 nan 8.280 nan 0.000 0.488 33 R N 5.934 126.325 120.500 -0.181 0.000 2.387 33 R HA 0.329 4.669 4.340 0.000 0.000 0.314 33 R C -0.155 175.950 176.300 -0.324 0.000 0.958 33 R CA -0.728 55.260 56.100 -0.186 0.000 0.846 33 R CB 1.716 32.019 30.300 0.005 0.000 1.147 33 R HN 0.588 nan 8.270 nan 0.000 0.447 34 I N -1.878 118.517 120.570 -0.291 0.000 2.707 34 I HA 0.521 4.691 4.170 0.000 0.000 0.309 34 I C -0.346 175.794 176.117 0.039 0.000 1.001 34 I CA -0.888 60.325 61.300 -0.146 0.000 1.129 34 I CB 1.934 39.863 38.000 -0.119 0.000 1.308 34 I HN 0.434 nan 8.210 nan 0.000 0.466 35 E N 2.613 122.862 120.200 0.082 0.000 2.222 35 E HA 0.215 4.565 4.350 0.000 0.000 0.272 35 E C 0.084 176.778 176.600 0.156 0.000 0.982 35 E CA -0.642 55.814 56.400 0.093 0.000 0.842 35 E CB 1.786 31.524 29.700 0.063 0.000 1.144 35 E HN 0.646 nan 8.360 nan 0.000 0.397 36 Q N 0.863 120.733 119.800 0.117 0.000 2.197 36 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 36 Q C 1.977 178.115 176.000 0.231 0.000 0.993 36 Q CA 1.847 57.759 55.803 0.181 0.000 0.883 36 Q CB -0.311 28.462 28.738 0.058 0.000 0.916 36 Q HN 0.640 nan 8.270 nan 0.000 0.418 37 A N 1.628 124.537 122.820 0.149 0.000 1.978 37 A HA -0.217 4.103 4.320 0.000 0.000 0.220 37 A C 1.473 179.148 177.584 0.153 0.000 1.170 37 A CA 1.833 53.947 52.037 0.128 0.000 0.636 37 A CB -0.293 18.758 19.000 0.086 0.000 0.810 37 A HN 0.277 nan 8.150 nan 0.000 0.448 38 D N -1.704 118.809 120.400 0.188 0.000 2.317 38 D HA -0.103 4.537 4.640 0.000 0.000 0.211 38 D C 1.542 178.010 176.300 0.280 0.000 0.966 38 D CA 0.196 54.316 54.000 0.200 0.000 0.876 38 D CB -0.437 40.484 40.800 0.201 0.000 0.927 38 D HN 0.792 nan 8.370 nan 0.000 0.519 39 W N 1.832 123.190 121.300 0.096 0.000 2.352 39 W HA -0.134 4.526 4.660 0.000 0.000 0.322 39 W C -1.104 175.460 176.519 0.075 0.000 1.208 39 W CA 0.756 58.164 57.345 0.104 0.000 1.286 39 W CB -1.027 28.555 29.460 0.203 0.000 1.167 39 W HN -0.000 nan 8.180 nan 0.000 0.469 40 P HA -0.288 nan 4.420 nan 0.000 0.218 40 P C 1.343 178.512 177.300 -0.219 0.000 1.154 40 P CA 2.781 65.731 63.100 -0.250 0.000 0.872 40 P CB -0.455 31.194 31.700 -0.084 0.000 0.790 41 E N -0.900 119.248 120.200 -0.087 0.000 2.072 41 E HA -0.153 4.197 4.350 0.000 0.000 0.191 41 E C 1.908 178.467 176.600 -0.069 0.000 0.985 41 E CA 0.940 57.305 56.400 -0.058 0.000 0.801 41 E CB -0.312 29.390 29.700 0.002 0.000 0.750 41 E HN -0.010 nan 8.360 nan 0.000 0.452 42 I N 1.749 122.307 120.570 -0.019 0.000 2.179 42 I HA -0.265 3.905 4.170 0.000 0.000 0.242 42 I C 2.545 178.580 176.117 -0.136 0.000 1.088 42 I CA 1.425 62.746 61.300 0.035 0.000 1.357 42 I CB -1.204 36.958 38.000 0.270 0.000 1.051 42 I HN 0.209 nan 8.210 nan 0.000 0.409 43 K N 1.384 121.465 120.400 -0.531 0.000 2.044 43 K HA -0.235 4.085 4.320 0.000 0.000 0.210 43 K C 2.261 178.646 176.600 -0.360 0.000 1.049 43 K CA 2.460 58.266 56.287 -0.802 0.000 0.927 43 K CB -0.070 31.558 32.500 -1.452 0.000 0.713 43 K HN 0.409 nan 8.250 nan 0.000 0.443 44 S N -0.347 115.186 115.700 -0.279 0.000 2.440 44 S HA -0.142 4.328 4.470 0.000 0.000 0.238 44 S C 1.881 176.409 174.600 -0.121 0.000 1.010 44 S CA 1.627 59.723 58.200 -0.173 0.000 0.972 44 S CB -0.777 62.341 63.200 -0.136 0.000 0.774 44 S HN 0.582 nan 8.310 nan 0.000 0.501 45 T N -0.360 114.135 114.554 -0.099 0.000 3.081 45 T HA 0.331 4.681 4.350 0.000 0.000 0.255 45 T C 0.512 175.180 174.700 -0.054 0.000 1.113 45 T CA -0.279 61.785 62.100 -0.059 0.000 1.082 45 T CB -0.565 68.289 68.868 -0.023 0.000 0.939 45 T HN 0.378 nan 8.240 nan 0.000 0.506 46 L N 1.999 123.185 121.223 -0.062 0.000 2.265 46 L HA 0.349 4.689 4.340 0.000 0.000 0.288 46 L C -1.403 175.402 176.870 -0.108 0.000 1.058 46 L CA -2.290 52.528 54.840 -0.037 0.000 0.809 46 L CB 1.213 43.297 42.059 0.042 0.000 1.179 46 L HN -0.087 nan 8.230 nan 0.000 0.429 47 P HA -0.191 nan 4.420 nan 0.000 0.217 47 P C 0.717 177.617 177.300 -0.667 0.000 1.151 47 P CA 1.809 64.671 63.100 -0.398 0.000 0.849 47 P CB 0.115 31.598 31.700 -0.363 0.000 0.787 48 F N -3.465 116.396 119.950 -0.148 0.000 2.706 48 F HA 0.405 4.932 4.527 0.000 0.000 0.313 48 F C 1.553 177.359 175.800 0.010 0.000 1.096 48 F CA 0.189 58.139 58.000 -0.084 0.000 1.219 48 F CB -0.218 38.697 39.000 -0.141 0.000 1.051 48 F HN -0.117 nan 8.300 nan 0.000 0.568 49 G N 1.693 110.561 108.800 0.113 0.000 2.258 49 G HA2 -0.317 3.643 3.960 0.000 0.000 0.274 49 G HA3 -0.317 3.643 3.960 0.000 0.000 0.274 49 G C 0.116 175.215 174.900 0.331 0.000 1.021 49 G CA 0.366 45.531 45.100 0.110 0.000 0.798 49 G HN 0.376 nan 8.290 nan 0.000 0.507 50 K N -0.651 119.988 120.400 0.398 0.000 2.435 50 K HA 0.758 5.078 4.320 0.000 0.000 0.251 50 K C 0.394 177.211 176.600 0.361 0.000 0.954 50 K CA -0.976 55.575 56.287 0.441 0.000 0.820 50 K CB 2.013 34.703 32.500 0.318 0.000 1.292 50 K HN 0.357 nan 8.250 nan 0.000 0.436 51 I N -1.351 119.324 120.570 0.175 0.000 2.846 51 I HA 0.601 4.771 4.170 0.000 0.000 0.307 51 I C -2.488 173.731 176.117 0.170 0.000 1.053 51 I CA -2.767 58.575 61.300 0.070 0.000 1.050 51 I CB 1.709 39.551 38.000 -0.263 0.000 1.239 51 I HN 0.377 nan 8.210 nan 0.000 0.439 52 P HA 0.378 nan 4.420 nan 0.000 0.274 52 P C -0.839 176.512 177.300 0.086 0.000 1.237 52 P CA -0.108 63.030 63.100 0.063 0.000 0.793 52 P CB 1.322 32.926 31.700 -0.160 0.000 0.977 53 I N -1.362 119.274 120.570 0.111 0.000 2.892 53 I HA 0.694 4.864 4.170 0.000 0.000 0.306 53 I C -1.450 174.743 176.117 0.126 0.000 1.078 53 I CA -1.552 59.829 61.300 0.135 0.000 1.032 53 I CB 2.264 40.365 38.000 0.169 0.000 1.229 53 I HN 0.098 nan 8.210 nan 0.000 0.435 54 L N 3.320 124.617 121.223 0.123 0.000 2.409 54 L HA 0.530 4.871 4.340 0.000 0.000 0.272 54 L C -0.932 176.031 176.870 0.156 0.000 0.980 54 L CA 0.067 55.004 54.840 0.162 0.000 0.826 54 L CB 1.908 44.067 42.059 0.166 0.000 1.268 54 L HN 0.690 nan 8.230 nan 0.000 0.407 55 E N 4.388 124.690 120.200 0.170 0.000 2.146 55 E HA 0.485 4.835 4.350 0.000 0.000 0.282 55 E C -1.160 175.519 176.600 0.132 0.000 0.989 55 E CA -0.655 55.819 56.400 0.122 0.000 0.799 55 E CB 2.070 31.827 29.700 0.095 0.000 1.088 55 E HN 0.375 nan 8.360 nan 0.000 0.397 56 V N 3.937 123.899 119.914 0.081 0.000 2.326 56 V HA 0.072 4.193 4.120 0.000 0.000 0.281 56 V C -0.296 175.766 176.094 -0.055 0.000 1.015 56 V CA -0.749 61.553 62.300 0.003 0.000 0.823 56 V CB 1.086 32.960 31.823 0.086 0.000 1.009 56 V HN 0.758 nan 8.190 nan 0.000 0.436 57 D N 4.601 124.938 120.400 -0.105 0.000 2.708 57 D HA -0.205 4.435 4.640 0.000 0.000 0.236 57 D C 1.389 177.670 176.300 -0.033 0.000 1.146 57 D CA 1.851 55.807 54.000 -0.074 0.000 0.662 57 D CB -1.040 39.713 40.800 -0.077 0.000 1.059 57 D HN 1.322 nan 8.370 nan 0.000 0.428 58 G N -1.559 107.232 108.800 -0.016 0.000 2.284 58 G HA2 -0.338 3.622 3.960 0.000 0.000 0.247 58 G HA3 -0.338 3.622 3.960 0.000 0.000 0.247 58 G C 0.385 175.291 174.900 0.010 0.000 1.012 58 G CA 0.288 45.388 45.100 -0.001 0.000 0.618 58 G HN 0.483 nan 8.290 nan 0.000 0.521 59 L N 2.247 123.475 121.223 0.008 0.000 2.319 59 L HA 0.490 4.830 4.340 0.000 0.000 0.280 59 L C 0.430 177.317 176.870 0.027 0.000 1.099 59 L CA -0.353 54.495 54.840 0.012 0.000 0.828 59 L CB 1.366 43.425 42.059 0.000 0.000 1.150 59 L HN 0.062 nan 8.230 nan 0.000 0.442 60 T N 4.963 119.540 114.554 0.039 0.000 2.771 60 T HA 0.549 4.899 4.350 0.000 0.000 0.291 60 T C 0.037 174.782 174.700 0.074 0.000 0.954 60 T CA -0.348 61.791 62.100 0.065 0.000 1.045 60 T CB 0.622 69.533 68.868 0.073 0.000 0.917 60 T HN 0.281 nan 8.240 nan 0.000 0.484 61 L N 3.875 125.142 121.223 0.073 0.000 2.330 61 L HA 0.714 5.054 4.340 0.000 0.000 0.271 61 L C 0.197 177.156 176.870 0.148 0.000 1.013 61 L CA -1.184 53.691 54.840 0.058 0.000 0.816 61 L CB 1.568 43.572 42.059 -0.092 0.000 1.287 61 L HN 0.863 nan 8.230 nan 0.000 0.435 62 H N -0.730 118.328 119.070 -0.020 0.000 2.941 62 H HA 0.574 5.130 4.556 0.000 0.000 0.344 62 H C -1.464 173.832 175.328 -0.054 0.000 1.235 62 H CA -0.897 55.151 56.048 -0.001 0.000 1.149 62 H CB 1.426 31.226 29.762 0.062 0.000 1.885 62 H HN 0.378 nan 8.280 nan 0.000 0.558 63 Q N 0.554 120.250 119.800 -0.174 0.000 2.334 63 Q HA -0.149 4.191 4.340 0.000 0.000 0.295 63 Q C 1.029 176.927 176.000 -0.170 0.000 1.179 63 Q CA 0.694 56.362 55.803 -0.225 0.000 0.704 63 Q CB -1.166 27.321 28.738 -0.419 0.000 0.828 63 Q HN 1.093 nan 8.270 nan 0.000 0.317 64 S N 1.398 117.026 115.700 -0.120 0.000 2.374 64 S HA -0.188 4.282 4.470 0.000 0.000 0.227 64 S C 1.659 176.153 174.600 -0.176 0.000 1.037 64 S CA 1.708 59.819 58.200 -0.149 0.000 1.024 64 S CB -0.072 63.042 63.200 -0.144 0.000 0.861 64 S HN 0.614 nan 8.310 nan 0.000 0.456 65 L N 1.082 122.222 121.223 -0.138 0.000 2.179 65 L HA 0.142 4.482 4.340 0.000 0.000 0.208 65 L C 3.180 179.957 176.870 -0.155 0.000 1.096 65 L CA 0.801 55.576 54.840 -0.108 0.000 0.779 65 L CB -0.833 41.215 42.059 -0.019 0.000 0.922 65 L HN 0.461 nan 8.230 nan 0.000 0.443 66 A N 0.711 123.435 122.820 -0.159 0.000 1.902 66 A HA -0.179 4.142 4.320 0.000 0.000 0.217 66 A C 2.212 179.682 177.584 -0.191 0.000 1.181 66 A CA 1.519 53.453 52.037 -0.170 0.000 0.623 66 A CB -0.589 18.280 19.000 -0.218 0.000 0.818 66 A HN 0.324 nan 8.150 nan 0.000 0.443 67 I N -0.318 120.125 120.570 -0.211 0.000 2.202 67 I HA -0.261 3.909 4.170 0.000 0.000 0.242 67 I C 2.991 178.937 176.117 -0.285 0.000 1.091 67 I CA 1.014 62.204 61.300 -0.184 0.000 1.368 67 I CB -0.363 37.533 38.000 -0.175 0.000 1.058 67 I HN 0.351 nan 8.210 nan 0.000 0.410 68 A N 0.763 123.312 122.820 -0.453 0.000 1.908 68 A HA -0.275 4.045 4.320 0.000 0.000 0.218 68 A C 2.438 179.401 177.584 -1.036 0.000 1.181 68 A CA 2.023 53.597 52.037 -0.770 0.000 0.627 68 A CB -0.702 17.776 19.000 -0.870 0.000 0.818 68 A HN 0.369 nan 8.150 nan 0.000 0.445 69 R N -1.952 118.018 120.500 -0.883 0.000 2.081 69 R HA -0.192 4.148 4.340 0.000 0.000 0.235 69 R C 2.116 178.187 176.300 -0.382 0.000 1.131 69 R CA 1.883 57.587 56.100 -0.659 0.000 0.960 69 R CB -0.550 29.611 30.300 -0.231 0.000 0.856 69 R HN 0.631 nan 8.270 nan 0.000 0.436 70 Y N 1.179 121.261 120.300 -0.363 0.000 2.165 70 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 70 Y C 1.709 177.446 175.900 -0.273 0.000 1.155 70 Y CA 1.797 59.747 58.100 -0.250 0.000 1.164 70 Y CB -0.290 38.056 38.460 -0.191 0.000 0.978 70 Y HN 0.062 nan 8.280 nan 0.000 0.513 71 L N -0.195 120.713 121.223 -0.525 0.000 2.201 71 L HA -0.145 4.195 4.340 0.000 0.000 0.212 71 L C 2.386 178.947 176.870 -0.516 0.000 1.105 71 L CA 1.717 56.180 54.840 -0.628 0.000 0.775 71 L CB -0.827 40.819 42.059 -0.688 0.000 0.913 71 L HN 0.417 nan 8.230 nan 0.000 0.440 72 T N -3.451 110.790 114.554 -0.521 0.000 3.100 72 T HA -0.029 4.321 4.350 0.000 0.000 0.253 72 T C 0.884 175.421 174.700 -0.272 0.000 1.118 72 T CA -0.336 61.523 62.100 -0.401 0.000 1.058 72 T CB -0.120 68.440 68.868 -0.514 0.000 0.953 72 T HN -0.093 nan 8.240 nan 0.000 0.515 73 K N 2.768 122.995 120.400 -0.288 0.000 2.504 73 K HA -0.055 4.265 4.320 0.000 0.000 0.278 73 K C 0.310 176.821 176.600 -0.147 0.000 1.025 73 K CA 0.505 56.675 56.287 -0.196 0.000 1.093 73 K CB -0.588 31.779 32.500 -0.223 0.000 0.873 73 K HN 0.230 nan 8.250 nan 0.000 0.483 74 N N 1.185 119.829 118.700 -0.094 0.000 2.741 74 N HA -0.198 4.542 4.740 0.000 0.000 0.251 74 N C -0.780 174.694 175.510 -0.060 0.000 1.112 74 N CA 1.617 54.627 53.050 -0.066 0.000 0.750 74 N CB -1.881 36.570 38.487 -0.060 0.000 1.119 74 N HN 0.867 nan 8.380 nan 0.000 0.561 75 T N -4.636 109.875 114.554 -0.070 0.000 2.942 75 T HA 0.518 4.868 4.350 0.000 0.000 0.289 75 T C 0.753 175.427 174.700 -0.044 0.000 1.044 75 T CA -0.631 61.439 62.100 -0.050 0.000 1.023 75 T CB 1.964 70.797 68.868 -0.057 0.000 1.123 75 T HN -0.236 nan 8.240 nan 0.000 0.512 76 D N 0.187 120.571 120.400 -0.026 0.000 2.264 76 D HA 0.037 4.677 4.640 0.000 0.000 0.208 76 D C 1.939 178.181 176.300 -0.097 0.000 0.966 76 D CA 0.603 54.576 54.000 -0.045 0.000 0.864 76 D CB -0.226 40.557 40.800 -0.028 0.000 0.933 76 D HN 0.463 nan 8.370 nan 0.000 0.499 77 L N 0.252 121.398 121.223 -0.129 0.000 2.265 77 L HA -0.141 4.199 4.340 0.000 0.000 0.215 77 L C 2.195 179.051 176.870 -0.023 0.000 1.117 77 L CA 0.824 55.533 54.840 -0.220 0.000 0.782 77 L CB -0.253 41.617 42.059 -0.316 0.000 0.914 77 L HN 0.031 nan 8.230 nan 0.000 0.441 78 A N -0.504 122.319 122.820 0.005 0.000 2.067 78 A HA 0.316 4.637 4.320 0.000 0.000 0.217 78 A C 1.142 178.776 177.584 0.082 0.000 1.156 78 A CA 0.985 53.093 52.037 0.118 0.000 0.683 78 A CB -0.203 18.809 19.000 0.019 0.000 0.808 78 A HN 0.461 nan 8.150 nan 0.000 0.455 79 G N -1.631 107.172 108.800 0.004 0.000 2.627 79 G HA2 -0.063 3.897 3.960 0.000 0.000 0.680 79 G HA3 -0.063 3.897 3.960 0.000 0.000 0.680 79 G C -0.186 174.709 174.900 -0.009 0.000 1.341 79 G CA -0.133 44.962 45.100 -0.007 0.000 0.835 79 G HN 0.201 nan 8.290 nan 0.000 0.643 80 N N -0.763 117.933 118.700 -0.007 0.000 2.409 80 N HA 0.160 4.900 4.740 0.000 0.000 0.179 80 N C 1.243 176.753 175.510 -0.000 0.000 1.032 80 N CA 1.366 54.413 53.050 -0.005 0.000 0.898 80 N CB 0.287 38.774 38.487 -0.000 0.000 0.971 80 N HN 0.937 nan 8.380 nan 0.000 0.441 81 T N -3.093 111.463 114.554 0.003 0.000 2.865 81 T HA 0.350 4.700 4.350 0.000 0.000 0.294 81 T C 0.360 175.052 174.700 -0.014 0.000 1.119 81 T CA -0.784 61.314 62.100 -0.002 0.000 1.007 81 T CB 1.727 70.597 68.868 0.004 0.000 1.225 81 T HN -0.262 nan 8.240 nan 0.000 0.515 82 E N -0.009 120.178 120.200 -0.022 0.000 2.153 82 E HA -0.021 4.329 4.350 0.000 0.000 0.194 82 E C 1.779 178.338 176.600 -0.068 0.000 0.988 82 E CA 1.018 57.397 56.400 -0.035 0.000 0.811 82 E CB -0.320 29.361 29.700 -0.031 0.000 0.746 82 E HN 0.607 nan 8.360 nan 0.000 0.466 83 M N 0.802 120.357 119.600 -0.074 0.000 2.099 83 M HA -0.114 4.366 4.480 0.000 0.000 0.262 83 M C 1.529 177.694 176.300 -0.225 0.000 1.067 83 M CA 1.712 56.919 55.300 -0.154 0.000 1.124 83 M CB -0.025 32.527 32.600 -0.080 0.000 1.353 83 M HN 0.005 nan 8.290 nan 0.000 0.410 84 E N -0.624 119.555 120.200 -0.035 0.000 2.110 84 E HA -0.241 4.109 4.350 0.000 0.000 0.193 84 E C 2.049 178.652 176.600 0.005 0.000 0.988 84 E CA 1.403 57.847 56.400 0.073 0.000 0.804 84 E CB -0.266 29.488 29.700 0.089 0.000 0.745 84 E HN 0.678 nan 8.360 nan 0.000 0.458 85 Q N 0.114 119.898 119.800 -0.027 0.000 2.135 85 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 85 Q C 2.387 178.355 176.000 -0.052 0.000 0.981 85 Q CA 1.281 57.075 55.803 -0.015 0.000 0.856 85 Q CB -0.329 28.410 28.738 0.002 0.000 0.902 85 Q HN 0.317 nan 8.270 nan 0.000 0.425 86 C N 0.458 119.681 119.300 -0.129 0.000 2.453 86 C HA -0.150 4.310 4.460 0.000 0.000 0.277 86 C C 2.501 177.407 174.990 -0.140 0.000 1.262 86 C CA 0.721 59.639 59.018 -0.165 0.000 1.718 86 C CB -0.882 26.707 27.740 -0.250 0.000 2.031 86 C HN 0.547 nan 8.230 nan 0.000 0.480 87 H N -0.024 119.033 119.070 -0.021 0.000 2.353 87 H HA -0.069 4.487 4.556 0.000 0.000 0.300 87 H C 2.383 177.657 175.328 -0.089 0.000 1.090 87 H CA 1.948 57.984 56.048 -0.020 0.000 1.327 87 H CB -0.986 28.814 29.762 0.064 0.000 1.383 87 H HN 0.404 nan 8.280 nan 0.000 0.508 88 V N 1.652 121.569 119.914 0.005 0.000 2.255 88 V HA -0.251 3.869 4.120 0.000 0.000 0.247 88 V C 2.153 178.063 176.094 -0.306 0.000 1.051 88 V CA 2.164 64.353 62.300 -0.185 0.000 1.018 88 V CB -0.414 31.281 31.823 -0.213 0.000 0.641 88 V HN 0.325 nan 8.190 nan 0.000 0.445 89 D N 0.182 120.466 120.400 -0.193 0.000 2.123 89 D HA -0.147 4.493 4.640 0.000 0.000 0.196 89 D C 2.187 178.394 176.300 -0.155 0.000 0.992 89 D CA 1.723 55.623 54.000 -0.166 0.000 0.833 89 D CB -0.354 40.420 40.800 -0.042 0.000 0.954 89 D HN 0.460 nan 8.370 nan 0.000 0.455 90 A N 0.868 123.620 122.820 -0.112 0.000 1.898 90 A HA -0.129 4.191 4.320 0.000 0.000 0.216 90 A C 2.207 179.713 177.584 -0.130 0.000 1.181 90 A CA 0.751 52.732 52.037 -0.094 0.000 0.620 90 A CB -0.430 18.534 19.000 -0.060 0.000 0.819 90 A HN 0.115 nan 8.150 nan 0.000 0.442 91 I N 0.006 120.472 120.570 -0.174 0.000 2.226 91 I HA -0.177 3.993 4.170 0.000 0.000 0.245 91 I C 2.533 178.590 176.117 -0.099 0.000 1.100 91 I CA 1.160 62.351 61.300 -0.182 0.000 1.374 91 I CB -1.277 36.606 38.000 -0.196 0.000 1.057 91 I HN 0.133 nan 8.210 nan 0.000 0.413 92 V N 1.185 120.982 119.914 -0.195 0.000 2.287 92 V HA -0.293 3.827 4.120 0.000 0.000 0.248 92 V C 2.215 178.300 176.094 -0.015 0.000 1.053 92 V CA 2.032 64.222 62.300 -0.184 0.000 1.027 92 V CB -0.692 30.736 31.823 -0.660 0.000 0.646 92 V HN 0.318 nan 8.190 nan 0.000 0.447 93 D N -0.276 120.092 120.400 -0.055 0.000 2.144 93 D HA -0.136 4.504 4.640 0.000 0.000 0.199 93 D C 2.301 178.639 176.300 0.064 0.000 0.984 93 D CA 1.804 55.810 54.000 0.011 0.000 0.834 93 D CB -0.422 40.369 40.800 -0.015 0.000 0.955 93 D HN 0.395 nan 8.370 nan 0.000 0.465 94 T N 0.768 115.343 114.554 0.035 0.000 2.746 94 T HA -0.060 4.290 4.350 0.000 0.000 0.267 94 T C 2.192 176.976 174.700 0.140 0.000 1.039 94 T CA 0.567 62.696 62.100 0.049 0.000 1.142 94 T CB -0.234 68.612 68.868 -0.036 0.000 0.866 94 T HN 0.114 nan 8.240 nan 0.000 0.444 95 L N 0.630 121.962 121.223 0.180 0.000 2.056 95 L HA -0.094 4.246 4.340 0.000 0.000 0.207 95 L C 2.516 179.571 176.870 0.308 0.000 1.078 95 L CA 1.369 56.368 54.840 0.264 0.000 0.749 95 L CB -0.465 41.754 42.059 0.267 0.000 0.901 95 L HN 0.219 nan 8.230 nan 0.000 0.433 96 D N -0.158 120.453 120.400 0.351 0.000 2.117 96 D HA -0.201 4.439 4.640 0.000 0.000 0.198 96 D C 1.733 178.173 176.300 0.233 0.000 0.982 96 D CA 1.098 55.295 54.000 0.328 0.000 0.828 96 D CB 0.110 41.074 40.800 0.273 0.000 0.967 96 D HN 0.165 nan 8.370 nan 0.000 0.464 97 D N -0.599 119.918 120.400 0.196 0.000 2.116 97 D HA -0.198 4.442 4.640 0.000 0.000 0.193 97 D C 1.728 178.158 176.300 0.217 0.000 0.998 97 D CA 0.712 54.813 54.000 0.168 0.000 0.836 97 D CB -0.491 40.391 40.800 0.136 0.000 0.951 97 D HN 0.260 nan 8.370 nan 0.000 0.449 98 F N 0.915 120.935 119.950 0.117 0.000 2.113 98 F HA -0.140 4.387 4.527 0.000 0.000 0.297 98 F C 2.188 178.135 175.800 0.246 0.000 1.103 98 F CA 1.040 59.120 58.000 0.134 0.000 1.248 98 F CB -0.204 38.882 39.000 0.143 0.000 0.999 98 F HN -0.171 nan 8.300 nan 0.000 0.475 99 M N 0.203 119.903 119.600 0.166 0.000 2.159 99 M HA -0.157 4.323 4.480 0.000 0.000 0.263 99 M C 2.502 179.005 176.300 0.337 0.000 1.063 99 M CA 1.725 57.158 55.300 0.221 0.000 1.110 99 M CB -2.020 30.712 32.600 0.219 0.000 1.374 99 M HN 0.387 nan 8.290 nan 0.000 0.411 100 S N -0.824 115.008 115.700 0.221 0.000 2.507 100 S HA -0.100 4.370 4.470 0.000 0.000 0.235 100 S C 2.081 176.695 174.600 0.023 0.000 0.988 100 S CA 0.872 59.187 58.200 0.191 0.000 0.944 100 S CB -0.950 62.337 63.200 0.145 0.000 0.762 100 S HN 0.506 nan 8.310 nan 0.000 0.526 101 C N 0.603 119.813 119.300 -0.150 0.000 2.446 101 C HA 0.304 4.764 4.460 0.000 0.000 0.279 101 C C 0.820 175.432 174.990 -0.630 0.000 1.366 101 C CA -0.457 58.329 59.018 -0.386 0.000 1.763 101 C CB -1.599 25.815 27.740 -0.544 0.000 1.929 101 C HN 0.582 nan 8.230 nan 0.000 0.509 102 F N 2.647 122.139 119.950 -0.764 0.000 2.495 102 F HA 0.225 4.753 4.527 0.000 0.000 0.365 102 F C -1.528 173.664 175.800 -1.014 0.000 1.090 102 F CA -1.997 55.235 58.000 -1.279 0.000 1.235 102 F CB 0.113 37.777 39.000 -2.227 0.000 1.119 102 F HN 0.050 nan 8.300 nan 0.000 0.562 103 P HA -0.003 nan 4.420 nan 0.000 0.230 103 P C 0.149 177.472 177.300 0.037 0.000 1.791 103 P CA -0.005 63.013 63.100 -0.136 0.000 1.020 103 P CB -0.407 31.267 31.700 -0.043 0.000 1.977 104 W N 2.049 123.461 121.300 0.187 0.000 2.350 104 W HA -0.092 4.568 4.660 0.000 0.000 0.289 104 W C 2.007 178.595 176.519 0.115 0.000 1.215 104 W CA 0.854 58.311 57.345 0.187 0.000 1.236 104 W CB -0.719 28.819 29.460 0.131 0.000 1.130 104 W HN 0.249 nan 8.180 nan 0.000 0.541 105 A N -0.204 122.789 122.820 0.287 0.000 2.387 105 A HA 0.151 4.471 4.320 0.000 0.000 0.234 105 A C 0.277 177.929 177.584 0.113 0.000 1.253 105 A CA -0.225 51.917 52.037 0.175 0.000 0.894 105 A CB -0.430 18.664 19.000 0.157 0.000 0.963 105 A HN 0.017 nan 8.150 nan 0.000 0.508 106 E N 1.087 121.350 120.200 0.105 0.000 2.417 106 E HA 0.079 4.429 4.350 0.000 0.000 0.261 106 E C 0.714 177.341 176.600 0.044 0.000 1.000 106 E CA 0.604 57.042 56.400 0.063 0.000 0.919 106 E CB 0.450 30.182 29.700 0.053 0.000 0.955 106 E HN 0.362 nan 8.360 nan 0.000 0.455 107 K N 3.080 123.501 120.400 0.034 0.000 2.314 107 K HA 0.066 4.386 4.320 0.000 0.000 0.198 107 K C -0.068 176.540 176.600 0.013 0.000 1.045 107 K CA 0.312 56.613 56.287 0.023 0.000 0.988 107 K CB 0.299 32.814 32.500 0.024 0.000 0.783 107 K HN 0.238 nan 8.250 nan 0.000 0.484 108 K N 2.271 122.678 120.400 0.012 0.000 2.273 108 K HA 0.080 4.400 4.320 0.000 0.000 0.287 108 K C 0.612 177.211 176.600 -0.001 0.000 1.089 108 K CA 0.272 56.562 56.287 0.006 0.000 0.909 108 K CB 1.034 33.539 32.500 0.007 0.000 1.123 108 K HN 0.160 nan 8.250 nan 0.000 0.473 109 Q N 1.120 120.916 119.800 -0.007 0.000 2.135 109 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 109 Q C 1.112 177.100 176.000 -0.020 0.000 0.981 109 Q CA 1.976 57.767 55.803 -0.020 0.000 0.856 109 Q CB 0.123 28.850 28.738 -0.019 0.000 0.902 109 Q HN 0.605 nan 8.270 nan 0.000 0.425 110 D N 0.029 120.424 120.400 -0.007 0.000 2.123 110 D HA -0.115 4.525 4.640 0.000 0.000 0.200 110 D C 1.893 178.196 176.300 0.005 0.000 0.976 110 D CA 0.866 54.865 54.000 -0.001 0.000 0.831 110 D CB -0.585 40.216 40.800 0.003 0.000 0.974 110 D HN 0.092 nan 8.370 nan 0.000 0.469 111 V N 0.839 120.756 119.914 0.005 0.000 2.343 111 V HA -0.233 3.887 4.120 0.000 0.000 0.247 111 V C 2.738 178.846 176.094 0.023 0.000 1.051 111 V CA 1.916 64.222 62.300 0.011 0.000 1.036 111 V CB -0.694 31.134 31.823 0.008 0.000 0.654 111 V HN 0.208 nan 8.190 nan 0.000 0.451 112 K N 0.023 120.431 120.400 0.015 0.000 2.009 112 K HA -0.271 4.049 4.320 0.000 0.000 0.210 112 K C 2.286 178.907 176.600 0.034 0.000 1.049 112 K CA 2.136 58.439 56.287 0.027 0.000 0.929 112 K CB -0.201 32.261 32.500 -0.064 0.000 0.714 112 K HN 0.564 nan 8.250 nan 0.000 0.440 113 E N 0.223 120.405 120.200 -0.029 0.000 2.058 113 E HA -0.272 4.078 4.350 0.000 0.000 0.194 113 E C 2.218 178.863 176.600 0.075 0.000 0.997 113 E CA 1.272 57.670 56.400 -0.003 0.000 0.801 113 E CB -0.000 29.695 29.700 -0.007 0.000 0.746 113 E HN 0.296 nan 8.360 nan 0.000 0.450 114 Q N 0.178 120.011 119.800 0.055 0.000 2.084 114 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 114 Q C 2.164 178.199 176.000 0.058 0.000 0.978 114 Q CA 1.724 57.559 55.803 0.054 0.000 0.844 114 Q CB -0.107 28.650 28.738 0.032 0.000 0.898 114 Q HN 0.421 nan 8.270 nan 0.000 0.426 115 M N -0.841 118.792 119.600 0.056 0.000 2.132 115 M HA -0.128 4.352 4.480 0.000 0.000 0.263 115 M C 2.009 178.283 176.300 -0.042 0.000 1.065 115 M CA 1.154 56.446 55.300 -0.015 0.000 1.122 115 M CB -0.386 32.181 32.600 -0.055 0.000 1.365 115 M HN 0.070 nan 8.290 nan 0.000 0.411 116 F N 1.437 121.302 119.950 -0.142 0.000 2.095 116 F HA -0.249 4.278 4.527 0.000 0.000 0.298 116 F C 2.306 178.103 175.800 -0.006 0.000 1.104 116 F CA 1.568 59.518 58.000 -0.083 0.000 1.232 116 F CB -0.902 38.038 39.000 -0.101 0.000 0.987 116 F HN 0.207 nan 8.300 nan 0.000 0.475 117 N N 0.274 119.092 118.700 0.196 0.000 2.104 117 N HA -0.169 4.572 4.740 0.000 0.000 0.190 117 N C 1.785 177.340 175.510 0.075 0.000 1.024 117 N CA 1.522 54.647 53.050 0.125 0.000 0.853 117 N CB -0.523 38.024 38.487 0.100 0.000 1.008 117 N HN 0.411 nan 8.380 nan 0.000 0.424 118 E N 0.428 120.672 120.200 0.074 0.000 2.051 118 E HA -0.093 4.257 4.350 0.000 0.000 0.192 118 E C 2.045 178.710 176.600 0.108 0.000 0.991 118 E CA 0.670 57.156 56.400 0.142 0.000 0.799 118 E CB -0.159 29.597 29.700 0.093 0.000 0.748 118 E HN 0.292 nan 8.360 nan 0.000 0.449 119 L N 0.489 121.671 121.223 -0.070 0.000 2.083 119 L HA -0.180 4.160 4.340 0.000 0.000 0.209 119 L C 2.347 179.264 176.870 0.078 0.000 1.083 119 L CA 0.855 55.603 54.840 -0.153 0.000 0.752 119 L CB -0.219 41.361 42.059 -0.798 0.000 0.899 119 L HN 0.153 nan 8.230 nan 0.000 0.433 120 L N -1.379 119.912 121.223 0.114 0.000 2.313 120 L HA -0.072 4.269 4.340 0.000 0.000 0.214 120 L C 2.314 179.210 176.870 0.043 0.000 1.119 120 L CA 0.722 55.673 54.840 0.186 0.000 0.809 120 L CB -0.398 41.800 42.059 0.231 0.000 0.933 120 L HN 0.188 nan 8.230 nan 0.000 0.449 121 T N -1.835 112.673 114.554 -0.076 0.000 2.976 121 T HA -0.022 4.328 4.350 0.000 0.000 0.257 121 T C 1.320 175.712 174.700 -0.513 0.000 1.051 121 T CA 1.094 62.996 62.100 -0.329 0.000 1.141 121 T CB 0.011 68.564 68.868 -0.525 0.000 0.881 121 T HN 0.199 nan 8.240 nan 0.000 0.461 122 Y N 1.126 121.355 120.300 -0.119 0.000 2.439 122 Y HA 0.248 4.798 4.550 0.000 0.000 0.281 122 Y C 2.408 178.035 175.900 -0.456 0.000 1.145 122 Y CA 0.041 57.968 58.100 -0.287 0.000 1.252 122 Y CB -0.299 38.056 38.460 -0.176 0.000 1.271 122 Y HN 0.024 nan 8.280 nan 0.000 0.516 123 N N 0.793 119.477 118.700 -0.026 0.000 2.084 123 N HA -0.150 4.590 4.740 0.000 0.000 0.190 123 N C 1.869 177.244 175.510 -0.225 0.000 1.030 123 N CA 1.518 54.543 53.050 -0.041 0.000 0.849 123 N CB -0.645 37.975 38.487 0.222 0.000 1.012 123 N HN 0.366 nan 8.380 nan 0.000 0.423 124 A N 1.334 124.109 122.820 -0.075 0.000 1.865 124 A HA -0.067 4.253 4.320 0.000 0.000 0.217 124 A C -0.177 177.334 177.584 -0.122 0.000 1.191 124 A CA 1.462 53.416 52.037 -0.137 0.000 0.623 124 A CB -1.605 17.557 19.000 0.271 0.000 0.826 124 A HN 0.219 nan 8.150 nan 0.000 0.444 125 P HA -0.139 nan 4.420 nan 0.000 0.218 125 P C 0.900 178.236 177.300 0.061 0.000 1.148 125 P CA 1.554 64.665 63.100 0.018 0.000 0.822 125 P CB -0.300 31.399 31.700 -0.001 0.000 0.784 126 H N -1.356 117.686 119.070 -0.046 0.000 2.321 126 H HA -0.103 4.453 4.556 0.000 0.000 0.300 126 H C 1.926 177.176 175.328 -0.129 0.000 1.087 126 H CA 0.617 56.629 56.048 -0.061 0.000 1.319 126 H CB -0.551 29.184 29.762 -0.045 0.000 1.379 126 H HN 0.009 nan 8.280 nan 0.000 0.501 127 L N 0.445 121.602 121.223 -0.111 0.000 2.083 127 L HA -0.177 4.163 4.340 0.000 0.000 0.209 127 L C 1.989 178.738 176.870 -0.201 0.000 1.083 127 L CA 1.343 56.053 54.840 -0.217 0.000 0.752 127 L CB -0.331 41.451 42.059 -0.462 0.000 0.899 127 L HN 0.232 nan 8.230 nan 0.000 0.433 128 M N -0.970 118.504 119.600 -0.209 0.000 2.159 128 M HA -0.213 4.267 4.480 0.000 0.000 0.263 128 M C 2.251 178.289 176.300 -0.438 0.000 1.063 128 M CA 1.617 56.691 55.300 -0.377 0.000 1.110 128 M CB -1.304 31.011 32.600 -0.477 0.000 1.374 128 M HN 0.425 nan 8.290 nan 0.000 0.411 129 Q N -0.114 119.584 119.800 -0.170 0.000 2.119 129 Q HA -0.167 4.174 4.340 0.000 0.000 0.201 129 Q C 1.640 177.609 176.000 -0.052 0.000 0.972 129 Q CA 1.192 56.989 55.803 -0.009 0.000 0.847 129 Q CB -0.082 28.714 28.738 0.097 0.000 0.903 129 Q HN 0.469 nan 8.270 nan 0.000 0.433 130 D N 0.358 120.712 120.400 -0.077 0.000 2.097 130 D HA -0.130 4.510 4.640 0.000 0.000 0.195 130 D C 1.760 178.010 176.300 -0.082 0.000 0.989 130 D CA 0.782 54.741 54.000 -0.069 0.000 0.827 130 D CB -0.044 40.707 40.800 -0.082 0.000 0.966 130 D HN 0.073 nan 8.370 nan 0.000 0.456 131 L N 1.131 122.252 121.223 -0.169 0.000 2.027 131 L HA -0.125 4.215 4.340 0.000 0.000 0.206 131 L C 1.992 178.748 176.870 -0.190 0.000 1.074 131 L CA 1.548 56.252 54.840 -0.227 0.000 0.745 131 L CB -1.069 40.732 42.059 -0.431 0.000 0.898 131 L HN 0.032 nan 8.230 nan 0.000 0.433 132 D N -0.767 119.505 120.400 -0.214 0.000 2.104 132 D HA -0.186 4.454 4.640 0.000 0.000 0.194 132 D C 2.016 178.282 176.300 -0.057 0.000 0.994 132 D CA 2.022 55.945 54.000 -0.128 0.000 0.830 132 D CB 0.225 41.008 40.800 -0.028 0.000 0.959 132 D HN 0.448 nan 8.370 nan 0.000 0.452 133 T N -2.138 112.399 114.554 -0.028 0.000 2.867 133 T HA -0.187 4.163 4.350 0.000 0.000 0.268 133 T C 2.126 176.812 174.700 -0.023 0.000 1.057 133 T CA 0.972 63.061 62.100 -0.019 0.000 1.136 133 T CB -0.895 67.969 68.868 -0.007 0.000 0.874 133 T HN 0.211 nan 8.240 nan 0.000 0.466 134 Y N 1.521 121.752 120.300 -0.115 0.000 2.200 134 Y HA 0.089 4.640 4.550 0.000 0.000 0.290 134 Y C 2.150 177.975 175.900 -0.124 0.000 1.137 134 Y CA 0.990 59.018 58.100 -0.120 0.000 1.163 134 Y CB -0.427 37.953 38.460 -0.133 0.000 0.988 134 Y HN 0.219 nan 8.280 nan 0.000 0.518 135 L N 0.113 121.299 121.223 -0.062 0.000 2.056 135 L HA 0.143 4.483 4.340 0.000 0.000 0.207 135 L C 1.673 178.449 176.870 -0.157 0.000 1.078 135 L CA 1.649 56.414 54.840 -0.124 0.000 0.749 135 L CB -1.167 40.826 42.059 -0.110 0.000 0.901 135 L HN 0.508 nan 8.230 nan 0.000 0.433 136 G N -0.994 107.732 108.800 -0.124 0.000 2.566 136 G HA2 -0.341 3.620 3.960 0.000 0.000 0.280 136 G HA3 -0.341 3.620 3.960 0.000 0.000 0.280 136 G C 0.732 175.577 174.900 -0.091 0.000 1.225 136 G CA 0.023 45.060 45.100 -0.105 0.000 0.966 136 G HN 0.913 nan 8.290 nan 0.000 0.560 137 G N 0.089 108.838 108.800 -0.086 0.000 3.314 137 G HA2 0.436 4.396 3.960 0.000 0.000 0.238 137 G HA3 0.436 4.396 3.960 0.000 0.000 0.238 137 G C 0.820 175.664 174.900 -0.093 0.000 1.184 137 G CA 0.601 45.654 45.100 -0.078 0.000 0.806 137 G HN 0.682 nan 8.290 nan 0.000 0.536 138 R N -0.260 120.176 120.500 -0.107 0.000 2.637 138 R HA 0.246 4.586 4.340 0.000 0.000 0.269 138 R C 1.081 177.292 176.300 -0.149 0.000 1.089 138 R CA -0.300 55.735 56.100 -0.107 0.000 1.177 138 R CB 1.050 31.290 30.300 -0.099 0.000 1.091 138 R HN 0.240 nan 8.270 nan 0.000 0.540 139 E N 0.641 120.733 120.200 -0.180 0.000 2.046 139 E HA -0.096 4.255 4.350 0.000 0.000 0.190 139 E C -0.427 175.793 176.600 -0.634 0.000 0.982 139 E CA 1.040 57.179 56.400 -0.435 0.000 0.800 139 E CB 0.274 29.716 29.700 -0.430 0.000 0.756 139 E HN 0.372 nan 8.360 nan 0.000 0.449 140 W N -1.259 120.040 121.300 -0.002 0.000 2.992 140 W HA 0.357 5.017 4.660 0.000 0.000 0.342 140 W C 0.706 177.215 176.519 -0.016 0.000 1.176 140 W CA -0.863 56.487 57.345 0.008 0.000 1.118 140 W CB 0.507 29.976 29.460 0.014 0.000 1.457 140 W HN -0.176 nan 8.180 nan 0.000 0.573 141 L N 0.999 122.383 121.223 0.269 0.000 2.042 141 L HA -0.064 4.276 4.340 0.000 0.000 0.210 141 L C 0.270 177.238 176.870 0.164 0.000 1.076 141 L CA 1.454 56.399 54.840 0.174 0.000 0.749 141 L CB -0.386 41.765 42.059 0.153 0.000 0.893 141 L HN 0.253 nan 8.230 nan 0.000 0.432 142 I N -1.121 119.537 120.570 0.146 0.000 2.498 142 I HA 0.535 4.705 4.170 0.000 0.000 0.290 142 I C 0.638 176.806 176.117 0.086 0.000 1.032 142 I CA -0.114 61.245 61.300 0.099 0.000 1.073 142 I CB 1.432 39.489 38.000 0.095 0.000 1.251 142 I HN 0.167 nan 8.210 nan 0.000 0.426 143 G N 5.255 114.092 108.800 0.062 0.000 2.569 143 G HA2 -0.323 3.638 3.960 0.000 0.000 0.259 143 G HA3 -0.323 3.638 3.960 0.000 0.000 0.259 143 G C 0.159 175.129 174.900 0.117 0.000 1.263 143 G CA 0.559 45.698 45.100 0.064 0.000 0.928 143 G HN 0.977 nan 8.290 nan 0.000 0.572 144 N N -0.229 118.541 118.700 0.117 0.000 2.187 144 N HA 0.414 5.154 4.740 0.000 0.000 0.212 144 N C 0.367 176.038 175.510 0.267 0.000 1.152 144 N CA 0.908 54.080 53.050 0.202 0.000 0.872 144 N CB 0.713 39.274 38.487 0.124 0.000 1.025 144 N HN 1.195 nan 8.380 nan 0.000 0.514 145 S N -1.670 114.053 115.700 0.037 0.000 2.627 145 S HA 0.507 4.977 4.470 0.000 0.000 0.283 145 S C -0.569 173.488 174.600 -0.905 0.000 1.127 145 S CA -0.954 57.047 58.200 -0.332 0.000 0.863 145 S CB 1.522 64.618 63.200 -0.173 0.000 1.121 145 S HN -0.038 nan 8.310 nan 0.000 0.479 146 V N 2.524 121.536 119.914 -1.504 0.000 2.763 146 V HA 0.481 4.602 4.120 0.000 0.000 0.306 146 V C 0.385 176.025 176.094 -0.755 0.000 1.059 146 V CA 1.224 62.663 62.300 -1.436 0.000 1.138 146 V CB 0.614 31.562 31.823 -1.457 0.000 0.940 146 V HN 1.310 nan 8.190 nan 0.000 0.489 147 T N 4.287 118.496 114.554 -0.574 0.000 2.887 147 T HA 0.385 4.736 4.350 0.000 0.000 0.292 147 T C 0.682 175.066 174.700 -0.527 0.000 1.087 147 T CA -0.210 61.628 62.100 -0.437 0.000 1.009 147 T CB 1.384 70.107 68.868 -0.242 0.000 1.203 147 T HN 0.886 nan 8.240 nan 0.000 0.518 148 W N 0.351 121.303 121.300 -0.579 0.000 2.721 148 W HA 0.221 4.881 4.660 0.000 0.000 0.245 148 W C 1.365 177.816 176.519 -0.114 0.000 1.276 148 W CA 0.453 57.508 57.345 -0.484 0.000 1.342 148 W CB -1.660 27.604 29.460 -0.327 0.000 1.135 148 W HN 0.803 nan 8.180 nan 0.000 0.654 149 A N 1.657 124.217 122.820 -0.433 0.000 1.929 149 A HA -0.182 4.138 4.320 0.000 0.000 0.216 149 A C 1.859 179.497 177.584 0.091 0.000 1.176 149 A CA 1.771 53.647 52.037 -0.269 0.000 0.628 149 A CB -0.748 18.080 19.000 -0.288 0.000 0.816 149 A HN 0.154 nan 8.150 nan 0.000 0.444 150 D N -0.589 119.889 120.400 0.131 0.000 2.117 150 D HA -0.118 4.522 4.640 0.000 0.000 0.198 150 D C 1.612 178.238 176.300 0.544 0.000 0.982 150 D CA 0.987 55.214 54.000 0.377 0.000 0.828 150 D CB -0.354 40.698 40.800 0.420 0.000 0.967 150 D HN 0.372 nan 8.370 nan 0.000 0.464 151 F N 0.717 120.809 119.950 0.237 0.000 2.069 151 F HA -0.202 4.325 4.527 0.000 0.000 0.298 151 F C 2.415 178.326 175.800 0.185 0.000 1.113 151 F CA 0.437 58.596 58.000 0.265 0.000 1.214 151 F CB -1.332 37.831 39.000 0.271 0.000 0.978 151 F HN 0.001 nan 8.300 nan 0.000 0.474 152 Y N -0.354 120.098 120.300 0.253 0.000 2.224 152 Y HA -0.266 4.284 4.550 0.000 0.000 0.289 152 Y C 2.504 178.477 175.900 0.122 0.000 1.146 152 Y CA 1.398 59.561 58.100 0.105 0.000 1.182 152 Y CB -0.807 37.678 38.460 0.042 0.000 0.983 152 Y HN 0.289 nan 8.280 nan 0.000 0.524 153 W N 1.074 122.437 121.300 0.105 0.000 2.355 153 W HA -0.217 4.444 4.660 0.000 0.000 0.309 153 W C 2.020 178.559 176.519 0.033 0.000 1.206 153 W CA 1.993 59.360 57.345 0.037 0.000 1.284 153 W CB -0.369 29.142 29.460 0.085 0.000 1.145 153 W HN 0.122 nan 8.180 nan 0.000 0.502 154 E N 1.185 121.279 120.200 -0.177 0.000 2.077 154 E HA -0.231 4.120 4.350 0.000 0.000 0.193 154 E C 2.159 178.581 176.600 -0.296 0.000 0.989 154 E CA 1.868 58.104 56.400 -0.274 0.000 0.800 154 E CB -0.676 29.090 29.700 0.111 0.000 0.746 154 E HN 0.435 nan 8.360 nan 0.000 0.452 155 I N 0.231 120.650 120.570 -0.252 0.000 2.142 155 I HA -0.342 3.829 4.170 0.000 0.000 0.240 155 I C 2.774 178.683 176.117 -0.346 0.000 1.078 155 I CA 0.981 62.095 61.300 -0.309 0.000 1.343 155 I CB -0.329 37.444 38.000 -0.379 0.000 1.046 155 I HN 0.200 nan 8.210 nan 0.000 0.405 156 C N 0.523 119.549 119.300 -0.456 0.000 2.432 156 C HA -0.155 4.305 4.460 0.000 0.000 0.277 156 C C 3.326 178.112 174.990 -0.340 0.000 1.249 156 C CA 1.413 60.195 59.018 -0.394 0.000 1.725 156 C CB -1.178 26.334 27.740 -0.381 0.000 2.028 156 C HN 0.654 nan 8.230 nan 0.000 0.477 157 S N 0.356 115.700 115.700 -0.594 0.000 2.382 157 S HA -0.194 4.276 4.470 0.000 0.000 0.228 157 S C 1.566 175.980 174.600 -0.310 0.000 1.027 157 S CA 2.156 59.992 58.200 -0.606 0.000 0.991 157 S CB -1.106 61.334 63.200 -1.267 0.000 0.823 157 S HN 0.616 nan 8.310 nan 0.000 0.469 158 T N 2.223 116.613 114.554 -0.274 0.000 2.699 158 T HA -0.106 4.244 4.350 0.000 0.000 0.268 158 T C 1.947 176.598 174.700 -0.083 0.000 1.036 158 T CA 2.072 64.087 62.100 -0.141 0.000 1.147 158 T CB -0.967 67.841 68.868 -0.100 0.000 0.862 158 T HN 0.610 nan 8.240 nan 0.000 0.446 159 T N 2.119 116.627 114.554 -0.077 0.000 2.737 159 T HA 0.092 4.442 4.350 0.000 0.000 0.265 159 T C 1.997 176.795 174.700 0.163 0.000 1.038 159 T CA 0.788 62.909 62.100 0.034 0.000 1.144 159 T CB -0.391 68.477 68.868 -0.001 0.000 0.866 159 T HN 0.255 nan 8.240 nan 0.000 0.434 160 L N 0.543 121.807 121.223 0.068 0.000 2.083 160 L HA -0.038 4.302 4.340 0.000 0.000 0.209 160 L C 2.403 179.373 176.870 0.167 0.000 1.083 160 L CA 1.039 55.950 54.840 0.119 0.000 0.752 160 L CB -0.628 41.474 42.059 0.072 0.000 0.899 160 L HN 0.243 nan 8.230 nan 0.000 0.433 161 L N -1.057 120.203 121.223 0.062 0.000 2.191 161 L HA -0.175 4.165 4.340 0.000 0.000 0.212 161 L C 2.476 179.351 176.870 0.009 0.000 1.103 161 L CA 0.518 55.382 54.840 0.040 0.000 0.769 161 L CB -0.431 41.626 42.059 -0.004 0.000 0.908 161 L HN 0.062 nan 8.230 nan 0.000 0.438 162 V N -0.594 119.291 119.914 -0.048 0.000 2.392 162 V HA -0.289 3.831 4.120 0.000 0.000 0.249 162 V C 1.965 177.852 176.094 -0.345 0.000 1.059 162 V CA 1.995 64.143 62.300 -0.254 0.000 1.051 162 V CB -0.519 31.041 31.823 -0.438 0.000 0.658 162 V HN 0.318 nan 8.190 nan 0.000 0.455 163 F N -0.627 119.364 119.950 0.068 0.000 2.582 163 F HA 0.266 4.794 4.527 0.000 0.000 0.290 163 F C 1.413 177.271 175.800 0.097 0.000 1.115 163 F CA 0.442 58.504 58.000 0.103 0.000 1.445 163 F CB 0.363 39.492 39.000 0.215 0.000 1.126 163 F HN -0.059 nan 8.300 nan 0.000 0.574 164 K N 0.692 121.235 120.400 0.239 0.000 2.827 164 K HA 0.255 4.575 4.320 0.000 0.000 0.186 164 K C -2.453 174.213 176.600 0.109 0.000 1.093 164 K CA -1.558 54.828 56.287 0.166 0.000 0.993 164 K CB 0.995 33.606 32.500 0.185 0.000 1.199 164 K HN -0.184 nan 8.250 nan 0.000 0.598 165 P HA -0.211 nan 4.420 nan 0.000 0.217 165 P C 0.381 177.715 177.300 0.056 0.000 1.148 165 P CA 1.364 64.491 63.100 0.045 0.000 0.834 165 P CB 0.159 31.873 31.700 0.023 0.000 0.783 166 D N -1.495 118.942 120.400 0.063 0.000 2.328 166 D HA -0.031 4.610 4.640 0.000 0.000 0.221 166 D C 1.614 177.968 176.300 0.090 0.000 1.072 166 D CA -0.132 53.906 54.000 0.063 0.000 0.850 166 D CB -0.919 39.908 40.800 0.045 0.000 0.922 166 D HN 0.051 nan 8.370 nan 0.000 0.516 167 L N 0.141 121.432 121.223 0.114 0.000 2.081 167 L HA -0.087 4.253 4.340 0.000 0.000 0.212 167 L C 1.610 178.608 176.870 0.212 0.000 1.080 167 L CA 1.713 56.645 54.840 0.154 0.000 0.754 167 L CB -0.257 41.901 42.059 0.164 0.000 0.893 167 L HN 0.133 nan 8.230 nan 0.000 0.433 168 L N -1.054 120.287 121.223 0.198 0.000 2.700 168 L HA 0.113 4.453 4.340 0.000 0.000 0.234 168 L C 1.237 178.210 176.870 0.172 0.000 1.156 168 L CA -0.283 54.712 54.840 0.259 0.000 0.946 168 L CB -0.404 41.809 42.059 0.257 0.000 1.216 168 L HN 0.096 nan 8.230 nan 0.000 0.493 169 D N 1.391 121.854 120.400 0.105 0.000 2.221 169 D HA -0.151 4.490 4.640 0.000 0.000 0.204 169 D C 1.503 177.798 176.300 -0.008 0.000 0.982 169 D CA 1.095 55.123 54.000 0.046 0.000 0.857 169 D CB 0.017 40.836 40.800 0.032 0.000 0.934 169 D HN 0.461 nan 8.370 nan 0.000 0.475 170 N N -0.503 118.150 118.700 -0.078 0.000 2.238 170 N HA -0.078 4.662 4.740 0.000 0.000 0.222 170 N C -0.347 174.899 175.510 -0.441 0.000 1.133 170 N CA -0.018 52.888 53.050 -0.241 0.000 0.854 170 N CB 0.001 38.312 38.487 -0.292 0.000 1.041 170 N HN 0.180 nan 8.380 nan 0.000 0.510 171 H N 1.076 120.173 119.070 0.044 0.000 2.386 171 H HA 0.262 4.818 4.556 0.000 0.000 0.232 171 H C -1.681 173.677 175.328 0.050 0.000 1.416 171 H CA -1.101 54.973 56.048 0.042 0.000 1.285 171 H CB 1.510 31.308 29.762 0.059 0.000 1.625 171 H HN 0.158 nan 8.280 nan 0.000 0.521 172 P HA -0.156 nan 4.420 nan 0.000 0.218 172 P C 1.438 178.782 177.300 0.074 0.000 1.148 172 P CA 0.918 64.062 63.100 0.074 0.000 0.822 172 P CB 0.424 32.143 31.700 0.032 0.000 0.784 173 R N -0.428 120.109 120.500 0.062 0.000 2.120 173 R HA 0.005 4.345 4.340 0.000 0.000 0.234 173 R C 2.565 178.888 176.300 0.038 0.000 1.123 173 R CA 0.962 57.077 56.100 0.026 0.000 0.975 173 R CB -0.733 29.565 30.300 -0.004 0.000 0.866 173 R HN 0.282 nan 8.270 nan 0.000 0.446 174 L N 0.092 121.366 121.223 0.085 0.000 2.240 174 L HA -0.078 4.262 4.340 0.000 0.000 0.211 174 L C 2.253 179.329 176.870 0.343 0.000 1.106 174 L CA 0.532 55.455 54.840 0.139 0.000 0.793 174 L CB -0.198 41.925 42.059 0.106 0.000 0.927 174 L HN 0.004 nan 8.230 nan 0.000 0.446 175 V N -0.616 119.444 119.914 0.243 0.000 2.307 175 V HA -0.250 3.870 4.120 0.000 0.000 0.245 175 V C 2.541 178.731 176.094 0.161 0.000 1.045 175 V CA 2.248 64.669 62.300 0.201 0.000 1.024 175 V CB -0.698 31.206 31.823 0.135 0.000 0.651 175 V HN 0.423 nan 8.190 nan 0.000 0.449 176 T N 0.615 115.233 114.554 0.108 0.000 2.759 176 T HA -0.193 4.157 4.350 0.000 0.000 0.269 176 T C 1.877 176.615 174.700 0.063 0.000 1.042 176 T CA 1.755 63.889 62.100 0.055 0.000 1.140 176 T CB -0.337 68.534 68.868 0.004 0.000 0.864 176 T HN 0.259 nan 8.240 nan 0.000 0.455 177 L N 1.243 122.536 121.223 0.116 0.000 2.056 177 L HA 0.030 4.370 4.340 0.000 0.000 0.207 177 L C 2.407 179.466 176.870 0.314 0.000 1.078 177 L CA 1.658 56.603 54.840 0.175 0.000 0.749 177 L CB -0.543 41.636 42.059 0.200 0.000 0.901 177 L HN 0.079 nan 8.230 nan 0.000 0.433 178 R N -0.403 120.313 120.500 0.360 0.000 2.083 178 R HA -0.174 4.166 4.340 0.000 0.000 0.237 178 R C 2.240 178.652 176.300 0.187 0.000 1.137 178 R CA 1.879 58.131 56.100 0.254 0.000 0.951 178 R CB -0.309 30.084 30.300 0.155 0.000 0.851 178 R HN 0.390 nan 8.270 nan 0.000 0.434 179 K N 0.617 121.104 120.400 0.146 0.000 2.097 179 K HA -0.118 4.202 4.320 0.000 0.000 0.206 179 K C 1.980 178.658 176.600 0.129 0.000 1.049 179 K CA 1.216 57.568 56.287 0.109 0.000 0.933 179 K CB 0.003 32.548 32.500 0.074 0.000 0.717 179 K HN 0.165 nan 8.250 nan 0.000 0.442 180 K N 0.637 121.115 120.400 0.131 0.000 2.097 180 K HA -0.077 4.243 4.320 0.000 0.000 0.205 180 K C 2.143 178.962 176.600 0.365 0.000 1.050 180 K CA 1.081 57.462 56.287 0.158 0.000 0.938 180 K CB -0.171 32.276 32.500 -0.089 0.000 0.718 180 K HN -0.034 nan 8.250 nan 0.000 0.442 181 V N 2.089 122.252 119.914 0.414 0.000 2.307 181 V HA -0.231 3.889 4.120 0.000 0.000 0.245 181 V C 2.268 178.513 176.094 0.252 0.000 1.045 181 V CA 1.647 64.218 62.300 0.453 0.000 1.024 181 V CB -0.531 31.579 31.823 0.478 0.000 0.651 181 V HN 0.331 nan 8.190 nan 0.000 0.449 182 Q N 0.020 119.929 119.800 0.181 0.000 2.170 182 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 182 Q C 2.189 178.239 176.000 0.085 0.000 0.976 182 Q CA 1.645 57.504 55.803 0.092 0.000 0.858 182 Q CB -0.360 28.424 28.738 0.077 0.000 0.907 182 Q HN 0.672 nan 8.270 nan 0.000 0.433 183 A N 0.522 123.419 122.820 0.128 0.000 2.169 183 A HA 0.065 4.385 4.320 0.000 0.000 0.212 183 A C 0.872 178.542 177.584 0.144 0.000 1.153 183 A CA -0.127 51.981 52.037 0.118 0.000 0.756 183 A CB -0.174 18.895 19.000 0.116 0.000 0.813 183 A HN 0.220 nan 8.150 nan 0.000 0.471 184 I N 0.921 121.608 120.570 0.195 0.000 2.662 184 I HA 0.000 4.170 4.170 0.000 0.000 0.285 184 I C -1.402 174.798 176.117 0.138 0.000 1.161 184 I CA -1.236 60.198 61.300 0.223 0.000 1.415 184 I CB 0.863 39.065 38.000 0.336 0.000 1.385 184 I HN 0.086 nan 8.210 nan 0.000 0.552 185 P HA -0.273 nan 4.420 nan 0.000 0.216 185 P C 1.364 178.696 177.300 0.053 0.000 1.157 185 P CA 1.667 64.806 63.100 0.065 0.000 0.880 185 P CB 0.209 31.938 31.700 0.047 0.000 0.791 186 A N -1.081 121.771 122.820 0.054 0.000 1.969 186 A HA -0.127 4.193 4.320 0.000 0.000 0.218 186 A C 2.285 179.901 177.584 0.053 0.000 1.169 186 A CA 1.640 53.707 52.037 0.050 0.000 0.635 186 A CB -1.533 17.479 19.000 0.021 0.000 0.810 186 A HN 0.055 nan 8.150 nan 0.000 0.445 187 V N -0.365 119.557 119.914 0.014 0.000 2.346 187 V HA -0.147 3.973 4.120 0.000 0.000 0.244 187 V C 3.037 179.090 176.094 -0.069 0.000 1.037 187 V CA 1.606 63.820 62.300 -0.142 0.000 1.029 187 V CB -1.205 30.455 31.823 -0.272 0.000 0.663 187 V HN 0.581 nan 8.190 nan 0.000 0.454 188 A N 0.433 123.247 122.820 -0.011 0.000 1.892 188 A HA -0.331 3.989 4.320 0.000 0.000 0.218 188 A C 2.196 179.776 177.584 -0.007 0.000 1.188 188 A CA 2.406 54.439 52.037 -0.006 0.000 0.631 188 A CB -0.964 18.049 19.000 0.021 0.000 0.822 188 A HN 0.643 nan 8.150 nan 0.000 0.447 189 N N -1.343 117.375 118.700 0.029 0.000 2.084 189 N HA -0.210 4.530 4.740 0.000 0.000 0.190 189 N C 1.908 177.457 175.510 0.066 0.000 1.030 189 N CA 1.738 54.815 53.050 0.045 0.000 0.849 189 N CB -0.345 38.186 38.487 0.073 0.000 1.012 189 N HN 0.819 nan 8.380 nan 0.000 0.423 190 W N 1.889 123.142 121.300 -0.078 0.000 2.335 190 W HA -0.151 4.509 4.660 0.000 0.000 0.311 190 W C 1.814 178.291 176.519 -0.070 0.000 1.213 190 W CA 0.750 58.050 57.345 -0.075 0.000 1.274 190 W CB -0.348 29.032 29.460 -0.132 0.000 1.148 190 W HN 0.061 nan 8.180 nan 0.000 0.498 191 I N 0.934 121.316 120.570 -0.312 0.000 2.335 191 I HA -0.330 3.840 4.170 0.000 0.000 0.251 191 I C 2.622 178.556 176.117 -0.305 0.000 1.129 191 I CA 1.429 62.517 61.300 -0.353 0.000 1.402 191 I CB -0.583 37.323 38.000 -0.157 0.000 1.069 191 I HN -0.027 nan 8.210 nan 0.000 0.424 192 K N 1.439 121.710 120.400 -0.215 0.000 2.076 192 K HA -0.125 4.195 4.320 0.000 0.000 0.204 192 K C 2.233 178.715 176.600 -0.197 0.000 1.051 192 K CA 1.054 57.247 56.287 -0.158 0.000 0.949 192 K CB 0.085 32.533 32.500 -0.087 0.000 0.726 192 K HN 0.361 nan 8.250 nan 0.000 0.443 193 R N 1.258 121.612 120.500 -0.242 0.000 2.280 193 R HA 0.030 4.370 4.340 0.000 0.000 0.195 193 R C 0.459 176.533 176.300 -0.376 0.000 0.935 193 R CA -0.184 55.782 56.100 -0.223 0.000 1.033 193 R CB -0.331 29.914 30.300 -0.092 0.000 0.964 193 R HN 0.024 nan 8.270 nan 0.000 0.489 194 R N 2.150 122.202 120.500 -0.746 0.000 2.679 194 R HA 0.223 4.563 4.340 0.000 0.000 0.268 194 R C -2.245 173.840 176.300 -0.359 0.000 1.044 194 R CA -1.541 54.044 56.100 -0.858 0.000 1.105 194 R CB -0.447 29.061 30.300 -1.320 0.000 0.989 194 R HN -0.118 nan 8.270 nan 0.000 0.447 195 P HA -0.110 nan 4.420 nan 0.000 0.264 195 P C -0.944 176.303 177.300 -0.089 0.000 1.183 195 P CA 0.176 63.224 63.100 -0.088 0.000 0.763 195 P CB 0.533 32.227 31.700 -0.009 0.000 0.807 196 Q N 2.809 122.563 119.800 -0.076 0.000 2.294 196 Q HA 0.279 4.619 4.340 0.000 0.000 0.257 196 Q C -0.536 175.438 176.000 -0.043 0.000 0.955 196 Q CA 0.201 55.964 55.803 -0.067 0.000 0.936 196 Q CB 0.411 29.109 28.738 -0.068 0.000 1.188 196 Q HN 0.615 nan 8.270 nan 0.000 0.420 197 T N 0.190 114.723 114.554 -0.035 0.000 2.896 197 T HA 0.345 4.695 4.350 0.000 0.000 0.297 197 T C 0.694 175.373 174.700 -0.035 0.000 1.108 197 T CA -0.891 61.194 62.100 -0.025 0.000 1.004 197 T CB 1.687 70.554 68.868 -0.000 0.000 1.159 197 T HN 0.575 nan 8.240 nan 0.000 0.499 198 K N 0.444 120.820 120.400 -0.041 0.000 2.026 198 K HA 0.096 4.416 4.320 0.000 0.000 0.208 198 K C 0.384 176.957 176.600 -0.045 0.000 1.048 198 K CA 0.949 57.199 56.287 -0.061 0.000 0.929 198 K CB -0.120 32.339 32.500 -0.069 0.000 0.713 198 K HN 0.614 nan 8.250 nan 0.000 0.439 199 L N 0.000 121.215 121.223 -0.013 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 199 L CB 0.000 42.062 42.059 0.006 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502