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 3iei_1_F DATA FIRST_RESID 25 DATA SEQUENCE GVRGTCEDAS LCKRFAVSIG YWHDPYIQHF VRLSKERKAP EINRGYFARV DATA SEQUENCE HGVSQLIKAF LRKTECHCQI VNLGAGMDTT FWRLKDEDLL SSKYFEVDFP DATA SEQUENCE MIVTRKLHSI KCKPPLSSPI LELHSEDTLQ MDGHILDSKR YAVIGADLRD DATA SEQUENCE LSELEEKLKK CNMNTQLPTL LIAECVLVYM TPEQSANLLK WAANSFERAM DATA SEQUENCE FINYEQVNMG DRFGQIMIEN LRRRQCDLAG VETCKSLESQ KERLLSNGWE DATA SEQUENCE TASAVDMMEL YNRLPRAEVS RIESLEFLDE MELLEQLMRH YCLCWATKGG DATA SEQUENCE NELGLKEITY 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 25 G C 0.000 174.861 174.900 -0.065 0.000 0.946 25 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 26 V N 0.562 120.411 119.914 -0.109 0.000 3.219 26 V HA 0.229 4.349 4.120 -0.001 0.000 0.240 26 V C 2.428 178.415 176.094 -0.178 0.000 1.222 26 V CA 0.860 63.036 62.300 -0.207 0.000 1.181 26 V CB 0.256 32.031 31.823 -0.079 0.000 0.941 26 V HN 0.188 nan 8.190 nan 0.000 0.471 27 R N 0.827 121.250 120.500 -0.128 0.000 2.115 27 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 27 R C 2.239 178.507 176.300 -0.052 0.000 1.111 27 R CA 1.374 57.426 56.100 -0.081 0.000 0.976 27 R CB -0.565 29.645 30.300 -0.149 0.000 0.870 27 R HN 0.550 nan 8.270 nan 0.000 0.445 28 G N 0.528 109.289 108.800 -0.065 0.000 2.535 28 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 28 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 28 G C 1.444 176.330 174.900 -0.025 0.000 1.122 28 G CA 1.264 46.343 45.100 -0.034 0.000 0.769 28 G HN 0.436 nan 8.290 nan 0.000 0.549 29 T N -2.376 112.136 114.554 -0.070 0.000 2.904 29 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 29 T C 2.393 177.110 174.700 0.030 0.000 1.059 29 T CA 1.157 63.229 62.100 -0.047 0.000 1.137 29 T CB -0.798 67.931 68.868 -0.233 0.000 0.879 29 T HN 0.226 nan 8.240 nan 0.000 0.467 30 C N 1.747 121.062 119.300 0.026 0.000 2.393 30 C HA -0.114 4.346 4.460 -0.001 0.000 0.276 30 C C 2.738 177.768 174.990 0.067 0.000 1.215 30 C CA 1.673 60.727 59.018 0.060 0.000 1.743 30 C CB -1.303 26.474 27.740 0.062 0.000 2.044 30 C HN 0.757 nan 8.230 nan 0.000 0.464 31 E N 0.052 120.284 120.200 0.053 0.000 2.058 31 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 31 E C 1.745 178.376 176.600 0.052 0.000 0.997 31 E CA 2.077 58.509 56.400 0.054 0.000 0.801 31 E CB -0.415 29.309 29.700 0.040 0.000 0.746 31 E HN 0.799 nan 8.360 nan 0.000 0.450 32 D N -0.246 120.186 120.400 0.055 0.000 2.104 32 D HA -0.165 4.475 4.640 -0.001 0.000 0.194 32 D C 1.868 178.218 176.300 0.085 0.000 0.994 32 D CA 1.904 55.941 54.000 0.063 0.000 0.830 32 D CB -0.174 40.677 40.800 0.085 0.000 0.959 32 D HN 0.269 nan 8.370 nan 0.000 0.452 33 A N 0.063 122.965 122.820 0.136 0.000 1.883 33 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 33 A C 2.390 180.036 177.584 0.104 0.000 1.186 33 A CA 2.827 54.979 52.037 0.192 0.000 0.624 33 A CB -1.132 17.998 19.000 0.217 0.000 0.822 33 A HN 0.424 nan 8.150 nan 0.000 0.444 34 S N -0.199 115.555 115.700 0.091 0.000 2.383 34 S HA -0.045 4.424 4.470 -0.001 0.000 0.227 34 S C 1.901 176.529 174.600 0.047 0.000 1.026 34 S CA 1.302 59.554 58.200 0.086 0.000 0.981 34 S CB -0.705 62.556 63.200 0.101 0.000 0.818 34 S HN 0.415 nan 8.310 nan 0.000 0.472 35 L N 0.793 122.030 121.223 0.022 0.000 2.017 35 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 35 L C 2.908 179.747 176.870 -0.052 0.000 1.073 35 L CA 1.298 56.136 54.840 -0.003 0.000 0.745 35 L CB -0.801 41.247 42.059 -0.018 0.000 0.894 35 L HN 0.444 nan 8.230 nan 0.000 0.432 36 C N -0.405 118.800 119.300 -0.158 0.000 2.446 36 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 36 C C 2.788 177.559 174.990 -0.364 0.000 1.275 36 C CA 0.566 59.360 59.018 -0.373 0.000 1.727 36 C CB -0.649 26.612 27.740 -0.797 0.000 2.010 36 C HN 0.421 nan 8.230 nan 0.000 0.486 37 K N 0.497 120.757 120.400 -0.232 0.000 2.026 37 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 37 K C 2.346 178.908 176.600 -0.063 0.000 1.048 37 K CA 1.232 57.541 56.287 0.036 0.000 0.929 37 K CB -0.269 32.403 32.500 0.287 0.000 0.713 37 K HN 0.411 nan 8.250 nan 0.000 0.439 38 R N 0.278 120.764 120.500 -0.024 0.000 2.081 38 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 38 R C 2.171 178.422 176.300 -0.082 0.000 1.131 38 R CA 1.325 57.387 56.100 -0.063 0.000 0.960 38 R CB -0.318 29.976 30.300 -0.011 0.000 0.856 38 R HN 0.117 nan 8.270 nan 0.000 0.436 39 F N 1.012 120.864 119.950 -0.164 0.000 2.069 39 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 39 F C 2.199 177.909 175.800 -0.150 0.000 1.113 39 F CA 1.856 59.774 58.000 -0.137 0.000 1.214 39 F CB -0.588 38.341 39.000 -0.119 0.000 0.978 39 F HN 0.141 nan 8.300 nan 0.000 0.474 40 A N -0.408 122.351 122.820 -0.101 0.000 1.902 40 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 40 A C 2.321 179.700 177.584 -0.342 0.000 1.181 40 A CA 1.949 53.871 52.037 -0.191 0.000 0.623 40 A CB -1.401 17.463 19.000 -0.226 0.000 0.818 40 A HN 0.279 nan 8.150 nan 0.000 0.443 41 V N 0.981 120.513 119.914 -0.637 0.000 2.332 41 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 41 V C 3.037 178.921 176.094 -0.350 0.000 1.055 41 V CA 2.443 64.359 62.300 -0.641 0.000 1.038 41 V CB -0.918 30.530 31.823 -0.626 0.000 0.651 41 V HN 0.848 nan 8.190 nan 0.000 0.450 42 S N 0.015 115.528 115.700 -0.312 0.000 2.399 42 S HA -0.130 4.340 4.470 -0.001 0.000 0.231 42 S C 1.875 176.317 174.600 -0.263 0.000 1.022 42 S CA 1.639 59.678 58.200 -0.270 0.000 0.983 42 S CB -0.642 62.390 63.200 -0.280 0.000 0.803 42 S HN 0.574 nan 8.310 nan 0.000 0.480 43 I N 1.246 121.645 120.570 -0.284 0.000 2.761 43 I HA 0.165 4.334 4.170 -0.001 0.000 0.261 43 I C 2.023 178.009 176.117 -0.217 0.000 1.198 43 I CA 0.819 61.986 61.300 -0.220 0.000 1.482 43 I CB -0.434 37.495 38.000 -0.120 0.000 1.100 43 I HN 0.624 nan 8.210 nan 0.000 0.445 44 G N -0.712 107.970 108.800 -0.196 0.000 2.175 44 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.182 44 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.182 44 G C 0.513 175.310 174.900 -0.172 0.000 1.003 44 G CA -0.292 44.693 45.100 -0.192 0.000 0.666 44 G HN 0.230 nan 8.290 nan 0.000 0.506 45 Y N -0.683 119.551 120.300 -0.111 0.000 2.224 45 Y HA 0.233 4.782 4.550 -0.001 0.000 0.289 45 Y C 1.651 177.801 175.900 0.417 0.000 1.146 45 Y CA 2.246 60.397 58.100 0.085 0.000 1.182 45 Y CB -0.051 38.565 38.460 0.260 0.000 0.983 45 Y HN 0.696 nan 8.280 nan 0.000 0.524 46 W N -3.334 118.159 121.300 0.322 0.000 3.025 46 W HA 0.425 5.084 4.660 -0.001 0.000 0.343 46 W C -1.178 175.478 176.519 0.229 0.000 1.246 46 W CA -1.382 56.145 57.345 0.304 0.000 1.178 46 W CB 0.232 29.913 29.460 0.368 0.000 1.463 46 W HN -0.333 nan 8.180 nan 0.000 0.578 47 H N 1.978 121.246 119.070 0.329 0.000 2.552 47 H HA 0.282 4.837 4.556 -0.000 0.000 0.311 47 H C -1.339 174.124 175.328 0.224 0.000 1.071 47 H CA 0.210 56.349 56.048 0.152 0.000 1.307 47 H CB 1.330 31.171 29.762 0.131 0.000 1.416 47 H HN 0.547 nan 8.280 nan 0.000 0.464 48 D N 7.524 127.717 120.400 -0.345 0.000 2.351 48 D HA 0.109 4.749 4.640 -0.001 0.000 0.235 48 D C -2.162 173.915 176.300 -0.372 0.000 1.331 48 D CA -1.436 52.444 54.000 -0.200 0.000 0.959 48 D CB 1.466 42.334 40.800 0.114 0.000 1.432 48 D HN 0.358 nan 8.370 nan 0.000 0.544 49 P HA 0.019 nan 4.420 nan 0.000 0.242 49 P C 0.591 177.478 177.300 -0.688 0.000 1.197 49 P CA 0.448 63.160 63.100 -0.647 0.000 0.765 49 P CB 0.043 31.308 31.700 -0.725 0.000 0.936 50 Y N -1.240 118.963 120.300 -0.162 0.000 2.522 50 Y HA 0.224 4.773 4.550 -0.001 0.000 0.277 50 Y C 2.411 178.227 175.900 -0.139 0.000 1.104 50 Y CA -0.213 57.794 58.100 -0.154 0.000 1.260 50 Y CB -0.487 37.868 38.460 -0.174 0.000 1.151 50 Y HN -0.193 nan 8.280 nan 0.000 0.539 51 I N 1.430 122.053 120.570 0.089 0.000 2.423 51 I HA -0.364 3.805 4.170 -0.001 0.000 0.254 51 I C 2.384 178.492 176.117 -0.014 0.000 1.151 51 I CA 1.514 62.908 61.300 0.157 0.000 1.421 51 I CB -0.161 37.923 38.000 0.141 0.000 1.079 51 I HN 0.401 nan 8.210 nan 0.000 0.431 52 Q N -0.543 119.112 119.800 -0.243 0.000 2.248 52 Q HA -0.271 4.069 4.340 -0.001 0.000 0.208 52 Q C 1.465 177.237 176.000 -0.381 0.000 0.984 52 Q CA 1.613 57.216 55.803 -0.334 0.000 0.875 52 Q CB -0.644 27.822 28.738 -0.454 0.000 0.910 52 Q HN 0.606 nan 8.270 nan 0.000 0.433 53 H N -1.150 117.757 119.070 -0.271 0.000 2.548 53 H HA 0.082 4.638 4.556 -0.001 0.000 0.268 53 H C 0.616 175.638 175.328 -0.510 0.000 0.975 53 H CA 0.579 56.354 56.048 -0.455 0.000 1.195 53 H CB 0.123 29.481 29.762 -0.673 0.000 1.397 53 H HN 0.400 nan 8.280 nan 0.000 0.572 54 F N -0.516 119.458 119.950 0.039 0.000 2.724 54 F HA 0.282 4.808 4.527 -0.001 0.000 0.306 54 F C 0.543 176.370 175.800 0.044 0.000 1.100 54 F CA -0.090 57.942 58.000 0.053 0.000 1.255 54 F CB 1.419 40.459 39.000 0.067 0.000 1.072 54 F HN -0.173 nan 8.300 nan 0.000 0.589 55 V N 0.684 120.695 119.914 0.161 0.000 3.167 55 V HA 0.341 4.461 4.120 -0.001 0.000 0.293 55 V C -0.920 175.201 176.094 0.045 0.000 1.379 55 V CA -1.234 61.131 62.300 0.108 0.000 1.019 55 V CB 1.994 33.887 31.823 0.116 0.000 1.115 55 V HN 0.197 nan 8.190 nan 0.000 0.442 56 R N 3.693 124.216 120.500 0.038 0.000 2.707 56 R HA 0.492 4.832 4.340 -0.001 0.000 0.270 56 R C -0.757 175.557 176.300 0.023 0.000 1.083 56 R CA -0.481 55.630 56.100 0.019 0.000 1.182 56 R CB 0.625 30.938 30.300 0.022 0.000 1.084 56 R HN 0.512 nan 8.270 nan 0.000 0.528 57 L N 1.493 122.727 121.223 0.020 0.000 2.261 57 L HA 0.193 4.532 4.340 -0.001 0.000 0.289 57 L C -0.142 176.781 176.870 0.088 0.000 1.059 57 L CA 0.248 55.118 54.840 0.051 0.000 0.816 57 L CB 1.274 43.344 42.059 0.018 0.000 1.191 57 L HN 0.804 nan 8.230 nan 0.000 0.431 58 S N 3.874 119.651 115.700 0.129 0.000 2.560 58 S HA 0.149 4.618 4.470 -0.001 0.000 0.284 58 S C 0.921 175.615 174.600 0.158 0.000 1.327 58 S CA 0.117 58.362 58.200 0.074 0.000 1.055 58 S CB 0.383 63.538 63.200 -0.074 0.000 0.868 58 S HN 0.788 nan 8.310 nan 0.000 0.506 59 K N 1.820 122.262 120.400 0.071 0.000 2.402 59 K HA 0.225 4.544 4.320 -0.001 0.000 0.204 59 K C 0.084 176.719 176.600 0.059 0.000 1.056 59 K CA -0.082 56.269 56.287 0.107 0.000 1.069 59 K CB 0.528 33.067 32.500 0.065 0.000 0.888 59 K HN 0.595 nan 8.250 nan 0.000 0.546 60 E N 1.791 121.966 120.200 -0.041 0.000 2.374 60 E HA 0.063 4.413 4.350 -0.001 0.000 0.260 60 E C -0.210 176.333 176.600 -0.094 0.000 1.101 60 E CA -0.389 55.968 56.400 -0.072 0.000 0.907 60 E CB 0.694 30.330 29.700 -0.107 0.000 1.014 60 E HN 0.131 nan 8.360 nan 0.000 0.427 61 R N 1.786 122.266 120.500 -0.033 0.000 2.594 61 R HA 0.232 4.571 4.340 -0.001 0.000 0.272 61 R C -0.493 175.769 176.300 -0.064 0.000 1.074 61 R CA -0.211 55.893 56.100 0.007 0.000 1.105 61 R CB 0.689 31.009 30.300 0.032 0.000 1.008 61 R HN 0.263 nan 8.270 nan 0.000 0.472 62 K N 1.789 122.184 120.400 -0.010 0.000 2.498 62 K HA 0.433 4.753 4.320 -0.001 0.000 0.254 62 K C -1.311 175.328 176.600 0.066 0.000 0.933 62 K CA -0.806 55.456 56.287 -0.041 0.000 0.806 62 K CB 2.205 34.581 32.500 -0.207 0.000 1.301 62 K HN 0.808 nan 8.250 nan 0.000 0.432 63 A N 4.679 127.528 122.820 0.049 0.000 2.524 63 A HA 0.229 4.549 4.320 -0.001 0.000 0.250 63 A C -1.929 175.712 177.584 0.094 0.000 1.078 63 A CA -1.013 51.063 52.037 0.064 0.000 0.761 63 A CB -0.069 18.962 19.000 0.052 0.000 1.012 63 A HN 0.635 nan 8.150 nan 0.000 0.500 64 P HA -0.170 nan 4.420 nan 0.000 0.217 64 P C 0.928 178.285 177.300 0.095 0.000 1.148 64 P CA 1.448 64.626 63.100 0.130 0.000 0.828 64 P CB 0.200 31.969 31.700 0.115 0.000 0.783 65 E N -0.585 119.650 120.200 0.058 0.000 2.097 65 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 65 E C 1.926 178.560 176.600 0.057 0.000 1.000 65 E CA 1.132 57.554 56.400 0.037 0.000 0.804 65 E CB -0.929 28.785 29.700 0.024 0.000 0.740 65 E HN 0.296 nan 8.360 nan 0.000 0.454 66 I N 0.932 121.554 120.570 0.087 0.000 2.252 66 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 66 I C 1.821 178.045 176.117 0.179 0.000 1.102 66 I CA 0.791 62.175 61.300 0.140 0.000 1.385 66 I CB -0.299 37.794 38.000 0.156 0.000 1.064 66 I HN 0.118 nan 8.210 nan 0.000 0.414 67 N N 1.039 119.779 118.700 0.067 0.000 2.120 67 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 67 N C 1.937 177.285 175.510 -0.270 0.000 1.024 67 N CA 1.210 54.162 53.050 -0.164 0.000 0.852 67 N CB -0.312 37.939 38.487 -0.394 0.000 1.003 67 N HN 0.363 nan 8.380 nan 0.000 0.424 68 R N 0.158 120.611 120.500 -0.078 0.000 2.096 68 R HA -0.025 4.315 4.340 -0.001 0.000 0.235 68 R C 2.307 178.747 176.300 0.233 0.000 1.127 68 R CA 1.225 57.428 56.100 0.172 0.000 0.968 68 R CB -0.505 29.933 30.300 0.230 0.000 0.861 68 R HN 0.237 nan 8.270 nan 0.000 0.440 69 G N -0.188 108.673 108.800 0.101 0.000 2.402 69 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 69 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 69 G C 1.048 175.911 174.900 -0.060 0.000 1.162 69 G CA 0.501 45.603 45.100 0.004 0.000 0.777 69 G HN 0.269 nan 8.290 nan 0.000 0.539 70 Y N -0.449 119.856 120.300 0.008 0.000 2.181 70 Y HA -0.058 4.491 4.550 -0.001 0.000 0.288 70 Y C 2.375 178.279 175.900 0.006 0.000 1.146 70 Y CA 1.428 59.542 58.100 0.023 0.000 1.164 70 Y CB -0.370 38.200 38.460 0.184 0.000 0.982 70 Y HN 0.240 nan 8.280 nan 0.000 0.515 71 F N 0.257 120.341 119.950 0.223 0.000 2.075 71 F HA -0.234 4.292 4.527 -0.001 0.000 0.297 71 F C 2.306 178.127 175.800 0.035 0.000 1.113 71 F CA 1.446 59.563 58.000 0.196 0.000 1.218 71 F CB -0.777 38.479 39.000 0.427 0.000 0.984 71 F HN -0.040 nan 8.300 nan 0.000 0.472 72 A N 0.917 123.713 122.820 -0.040 0.000 1.908 72 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 72 A C 2.412 179.850 177.584 -0.244 0.000 1.181 72 A CA 1.843 53.802 52.037 -0.130 0.000 0.627 72 A CB -0.985 18.125 19.000 0.183 0.000 0.818 72 A HN 0.548 nan 8.150 nan 0.000 0.445 73 R N -0.403 119.917 120.500 -0.301 0.000 2.082 73 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 73 R C 1.914 177.884 176.300 -0.550 0.000 1.136 73 R CA 2.143 57.914 56.100 -0.549 0.000 0.935 73 R CB -0.599 29.163 30.300 -0.898 0.000 0.842 73 R HN 0.253 nan 8.270 nan 0.000 0.430 74 V N 0.519 120.072 119.914 -0.602 0.000 2.358 74 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 74 V C 2.256 178.008 176.094 -0.570 0.000 1.047 74 V CA 2.274 64.171 62.300 -0.672 0.000 1.035 74 V CB -0.716 30.409 31.823 -1.164 0.000 0.658 74 V HN 0.532 nan 8.190 nan 0.000 0.452 75 H N 0.405 119.039 119.070 -0.725 0.000 2.321 75 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 75 H C 2.226 177.342 175.328 -0.352 0.000 1.087 75 H CA 2.070 57.769 56.048 -0.581 0.000 1.319 75 H CB -0.548 28.715 29.762 -0.833 0.000 1.379 75 H HN 0.361 nan 8.280 nan 0.000 0.501 76 G N -0.226 108.455 108.800 -0.199 0.000 2.421 76 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 76 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 76 G C 1.845 176.613 174.900 -0.220 0.000 1.171 76 G CA 1.180 46.189 45.100 -0.151 0.000 0.775 76 G HN 0.375 nan 8.290 nan 0.000 0.543 77 V N 0.807 120.573 119.914 -0.246 0.000 2.332 77 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 77 V C 3.046 179.003 176.094 -0.229 0.000 1.055 77 V CA 2.304 64.470 62.300 -0.224 0.000 1.038 77 V CB -0.491 31.195 31.823 -0.229 0.000 0.651 77 V HN 0.493 nan 8.190 nan 0.000 0.450 78 S N -1.137 114.399 115.700 -0.273 0.000 2.368 78 S HA -0.245 4.225 4.470 -0.001 0.000 0.225 78 S C 2.080 176.535 174.600 -0.241 0.000 1.030 78 S CA 1.472 59.525 58.200 -0.245 0.000 0.999 78 S CB -0.243 62.784 63.200 -0.287 0.000 0.844 78 S HN 0.582 nan 8.310 nan 0.000 0.459 79 Q N 0.776 120.384 119.800 -0.320 0.000 2.096 79 Q HA -0.051 4.289 4.340 -0.001 0.000 0.204 79 Q C 2.319 178.201 176.000 -0.198 0.000 0.982 79 Q CA 1.323 56.969 55.803 -0.262 0.000 0.850 79 Q CB -0.663 27.920 28.738 -0.257 0.000 0.901 79 Q HN 0.563 nan 8.270 nan 0.000 0.422 80 L N -0.118 120.965 121.223 -0.233 0.000 2.093 80 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 80 L C 2.405 179.200 176.870 -0.125 0.000 1.085 80 L CA 0.729 55.419 54.840 -0.250 0.000 0.755 80 L CB -0.413 41.429 42.059 -0.362 0.000 0.904 80 L HN 0.175 nan 8.230 nan 0.000 0.435 81 I N -0.116 120.388 120.570 -0.110 0.000 2.179 81 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 81 I C 2.527 178.670 176.117 0.044 0.000 1.088 81 I CA 1.472 62.754 61.300 -0.030 0.000 1.357 81 I CB -0.287 37.690 38.000 -0.039 0.000 1.051 81 I HN 0.189 nan 8.210 nan 0.000 0.409 82 K N 0.858 121.247 120.400 -0.018 0.000 2.097 82 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 82 K C 2.258 178.861 176.600 0.006 0.000 1.049 82 K CA 1.480 57.762 56.287 -0.009 0.000 0.933 82 K CB -0.276 32.193 32.500 -0.051 0.000 0.717 82 K HN 0.327 nan 8.250 nan 0.000 0.442 83 A N 1.034 123.849 122.820 -0.008 0.000 1.902 83 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 83 A C 2.000 179.616 177.584 0.053 0.000 1.181 83 A CA 1.197 53.235 52.037 0.001 0.000 0.623 83 A CB -0.700 18.280 19.000 -0.033 0.000 0.818 83 A HN 0.364 nan 8.150 nan 0.000 0.443 84 F N 0.565 120.486 119.950 -0.048 0.000 2.102 84 F HA -0.154 4.373 4.527 0.000 0.000 0.298 84 F C 1.912 177.707 175.800 -0.008 0.000 1.105 84 F CA 1.827 59.815 58.000 -0.020 0.000 1.239 84 F CB -0.240 38.743 39.000 -0.028 0.000 0.991 84 F HN 0.143 nan 8.300 nan 0.000 0.474 85 L N -0.150 121.132 121.223 0.098 0.000 2.046 85 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 85 L C 2.693 179.524 176.870 -0.065 0.000 1.077 85 L CA 1.345 56.192 54.840 0.011 0.000 0.747 85 L CB -0.671 41.435 42.059 0.079 0.000 0.896 85 L HN 0.049 nan 8.230 nan 0.000 0.432 86 R N -0.025 120.448 120.500 -0.046 0.000 2.080 86 R HA -0.160 4.179 4.340 -0.001 0.000 0.236 86 R C 2.382 178.633 176.300 -0.081 0.000 1.137 86 R CA 1.284 57.353 56.100 -0.050 0.000 0.943 86 R CB -0.162 30.118 30.300 -0.033 0.000 0.846 86 R HN 0.225 nan 8.270 nan 0.000 0.431 87 K N -0.196 120.133 120.400 -0.119 0.000 2.097 87 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 87 K C 1.945 178.438 176.600 -0.178 0.000 1.049 87 K CA 1.859 58.064 56.287 -0.136 0.000 0.933 87 K CB -0.321 32.094 32.500 -0.142 0.000 0.717 87 K HN 0.380 nan 8.250 nan 0.000 0.442 88 T N -1.720 112.665 114.554 -0.281 0.000 3.086 88 T HA 0.110 4.460 4.350 -0.001 0.000 0.250 88 T C 0.142 174.789 174.700 -0.088 0.000 1.074 88 T CA -0.187 61.770 62.100 -0.238 0.000 0.988 88 T CB -0.157 68.453 68.868 -0.431 0.000 0.988 88 T HN 0.240 nan 8.240 nan 0.000 0.530 89 E N -0.441 119.715 120.200 -0.073 0.000 2.403 89 E HA -0.268 4.082 4.350 -0.001 0.000 0.241 89 E C 0.448 177.055 176.600 0.012 0.000 1.201 89 E CA 0.148 56.533 56.400 -0.025 0.000 0.721 89 E CB -2.526 27.162 29.700 -0.019 0.000 1.245 89 E HN 0.730 nan 8.360 nan 0.000 0.392 90 C N -1.669 117.632 119.300 0.002 0.000 4.663 90 C HA -0.231 4.229 4.460 -0.001 0.000 0.272 90 C C 0.895 175.946 174.990 0.102 0.000 1.566 90 C CA 1.096 60.142 59.018 0.048 0.000 1.735 90 C CB -2.160 25.608 27.740 0.047 0.000 1.857 90 C HN 0.766 nan 8.230 nan 0.000 0.674 91 H N 0.790 119.852 119.070 -0.014 0.000 3.092 91 H HA 0.489 5.045 4.556 -0.000 0.000 0.263 91 H C 0.282 175.621 175.328 0.018 0.000 1.611 91 H CA 0.700 56.753 56.048 0.008 0.000 1.457 91 H CB -0.371 29.388 29.762 -0.005 0.000 1.731 91 H HN 0.804 nan 8.280 nan 0.000 0.532 92 C N 1.858 121.115 119.300 -0.071 0.000 3.216 92 C HA 0.497 4.957 4.460 -0.001 0.000 0.346 92 C C -1.386 173.664 174.990 0.101 0.000 1.384 92 C CA -1.199 57.830 59.018 0.018 0.000 1.208 92 C CB 1.292 29.115 27.740 0.139 0.000 1.483 92 C HN 0.661 nan 8.230 nan 0.000 0.453 93 Q N 0.392 120.273 119.800 0.134 0.000 2.306 93 Q HA 0.818 5.158 4.340 -0.001 0.000 0.265 93 Q C -1.120 174.920 176.000 0.068 0.000 1.022 93 Q CA -0.462 55.431 55.803 0.150 0.000 0.853 93 Q CB 2.382 31.215 28.738 0.158 0.000 1.327 93 Q HN 0.671 nan 8.270 nan 0.000 0.449 94 I N 1.561 122.155 120.570 0.041 0.000 2.433 94 I HA 0.408 4.578 4.170 -0.001 0.000 0.292 94 I C -0.940 175.033 176.117 -0.241 0.000 1.001 94 I CA -1.011 60.176 61.300 -0.187 0.000 1.119 94 I CB 1.939 39.799 38.000 -0.232 0.000 1.289 94 I HN 0.244 nan 8.210 nan 0.000 0.438 95 V N 5.039 124.791 119.914 -0.270 0.000 2.349 95 V HA 0.313 4.433 4.120 -0.001 0.000 0.284 95 V C -0.269 175.681 176.094 -0.241 0.000 1.014 95 V CA -0.690 61.499 62.300 -0.186 0.000 0.826 95 V CB 1.455 33.213 31.823 -0.109 0.000 1.009 95 V HN 0.632 nan 8.190 nan 0.000 0.431 96 N N 5.298 123.855 118.700 -0.239 0.000 2.462 96 N HA 0.403 5.143 4.740 -0.001 0.000 0.242 96 N C -0.744 174.723 175.510 -0.071 0.000 1.010 96 N CA -0.237 52.723 53.050 -0.151 0.000 0.939 96 N CB 0.811 39.259 38.487 -0.064 0.000 1.127 96 N HN 0.624 nan 8.380 nan 0.000 0.509 97 L N 2.103 123.280 121.223 -0.077 0.000 2.290 97 L HA 0.399 4.739 4.340 -0.001 0.000 0.284 97 L C 1.358 178.217 176.870 -0.018 0.000 1.078 97 L CA -0.702 54.118 54.840 -0.033 0.000 0.815 97 L CB 1.056 43.119 42.059 0.008 0.000 1.162 97 L HN 0.706 nan 8.230 nan 0.000 0.435 98 G N 2.530 111.309 108.800 -0.036 0.000 2.314 98 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.292 98 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.292 98 G C 0.861 175.775 174.900 0.023 0.000 1.059 98 G CA 0.263 45.352 45.100 -0.020 0.000 0.982 98 G HN 0.922 nan 8.290 nan 0.000 0.505 99 A N -0.480 122.353 122.820 0.022 0.000 2.067 99 A HA 0.478 4.798 4.320 -0.001 0.000 0.219 99 A C 2.863 180.481 177.584 0.055 0.000 1.158 99 A CA 1.954 54.024 52.037 0.054 0.000 0.661 99 A CB -0.526 18.526 19.000 0.086 0.000 0.801 99 A HN 2.711 nan 8.150 nan 0.000 0.452 100 G N -0.567 108.258 108.800 0.042 0.000 2.596 100 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.295 100 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.295 100 G C 0.466 175.348 174.900 -0.029 0.000 1.240 100 G CA 0.581 45.701 45.100 0.032 0.000 0.985 100 G HN 0.371 nan 8.290 nan 0.000 0.555 101 M N 1.571 121.129 119.600 -0.070 0.000 2.723 101 M HA 0.260 4.739 4.480 -0.001 0.000 0.270 101 M C 0.490 176.659 176.300 -0.219 0.000 1.282 101 M CA -0.489 54.632 55.300 -0.300 0.000 0.995 101 M CB -1.054 31.418 32.600 -0.213 0.000 1.430 101 M HN 0.547 nan 8.290 nan 0.000 0.477 102 D N 1.267 121.651 120.400 -0.026 0.000 2.472 102 D HA 0.000 4.640 4.640 -0.001 0.000 0.237 102 D C 1.032 177.446 176.300 0.191 0.000 1.141 102 D CA 0.782 54.843 54.000 0.102 0.000 0.875 102 D CB 1.099 41.982 40.800 0.138 0.000 1.192 102 D HN 0.362 nan 8.370 nan 0.000 0.450 103 T N -1.034 113.687 114.554 0.278 0.000 3.129 103 T HA 0.084 4.434 4.350 -0.001 0.000 0.267 103 T C 1.519 176.421 174.700 0.336 0.000 1.018 103 T CA -0.325 62.057 62.100 0.469 0.000 0.903 103 T CB 0.128 69.258 68.868 0.437 0.000 1.067 103 T HN 0.297 nan 8.240 nan 0.000 0.549 104 T N 1.854 116.503 114.554 0.158 0.000 2.737 104 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 104 T C 1.179 175.710 174.700 -0.282 0.000 1.040 104 T CA 1.493 63.591 62.100 -0.003 0.000 1.142 104 T CB -0.563 68.353 68.868 0.080 0.000 0.861 104 T HN 0.513 nan 8.240 nan 0.000 0.456 105 F N 0.755 120.255 119.950 -0.751 0.000 2.095 105 F HA -0.134 4.393 4.527 0.000 0.000 0.298 105 F C 2.093 177.405 175.800 -0.813 0.000 1.104 105 F CA 1.294 58.586 58.000 -1.181 0.000 1.232 105 F CB -0.399 37.504 39.000 -1.829 0.000 0.987 105 F HN 0.227 nan 8.300 nan 0.000 0.475 106 W N 0.733 121.637 121.300 -0.660 0.000 2.388 106 W HA -0.086 4.574 4.660 -0.001 0.000 0.294 106 W C 2.560 178.738 176.519 -0.567 0.000 1.212 106 W CA 1.195 58.039 57.345 -0.835 0.000 1.271 106 W CB -0.979 27.679 29.460 -1.337 0.000 1.126 106 W HN 0.079 nan 8.180 nan 0.000 0.535 107 R N 0.168 120.616 120.500 -0.086 0.000 2.092 107 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 107 R C 2.283 178.550 176.300 -0.055 0.000 1.119 107 R CA 1.005 57.139 56.100 0.057 0.000 0.970 107 R CB -0.738 29.648 30.300 0.143 0.000 0.864 107 R HN 0.219 nan 8.270 nan 0.000 0.440 108 L N 0.704 121.809 121.223 -0.197 0.000 2.093 108 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 108 L C 2.610 179.333 176.870 -0.244 0.000 1.085 108 L CA 1.223 55.944 54.840 -0.199 0.000 0.755 108 L CB -0.358 41.566 42.059 -0.226 0.000 0.904 108 L HN 0.151 nan 8.230 nan 0.000 0.435 109 K N 0.260 120.401 120.400 -0.430 0.000 2.032 109 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 109 K C 1.632 178.131 176.600 -0.168 0.000 1.048 109 K CA 1.964 58.015 56.287 -0.393 0.000 0.927 109 K CB -0.009 32.113 32.500 -0.630 0.000 0.712 109 K HN 0.195 nan 8.250 nan 0.000 0.441 110 D N 0.712 121.063 120.400 -0.082 0.000 2.178 110 D HA -0.121 4.519 4.640 -0.001 0.000 0.201 110 D C 1.126 177.440 176.300 0.023 0.000 0.980 110 D CA 1.071 55.091 54.000 0.034 0.000 0.842 110 D CB 0.063 40.957 40.800 0.156 0.000 0.948 110 D HN 0.392 nan 8.370 nan 0.000 0.472 111 E N 0.346 120.544 120.200 -0.003 0.000 2.489 111 E HA -0.032 4.318 4.350 -0.001 0.000 0.193 111 E C -0.446 176.141 176.600 -0.021 0.000 1.057 111 E CA -0.038 56.362 56.400 -0.000 0.000 0.866 111 E CB 0.268 29.968 29.700 0.001 0.000 0.916 111 E HN 0.180 nan 8.360 nan 0.000 0.500 112 D N 0.315 120.690 120.400 -0.042 0.000 2.699 112 D HA -0.205 4.435 4.640 -0.001 0.000 0.239 112 D C -0.124 176.149 176.300 -0.045 0.000 1.136 112 D CA 0.600 54.572 54.000 -0.046 0.000 0.668 112 D CB -0.989 39.797 40.800 -0.024 0.000 1.060 112 D HN 0.320 nan 8.370 nan 0.000 0.429 113 L N 0.391 121.574 121.223 -0.066 0.000 3.288 113 L HA 0.163 4.502 4.340 -0.001 0.000 0.293 113 L C 0.293 177.136 176.870 -0.046 0.000 1.294 113 L CA -0.556 54.258 54.840 -0.043 0.000 1.006 113 L CB 0.482 42.522 42.059 -0.032 0.000 1.407 113 L HN -0.020 nan 8.230 nan 0.000 0.592 114 L N 1.262 122.442 121.223 -0.071 0.000 2.499 114 L HA 0.064 4.404 4.340 -0.001 0.000 0.273 114 L C 1.158 178.054 176.870 0.043 0.000 1.195 114 L CA 0.816 55.625 54.840 -0.052 0.000 0.882 114 L CB 0.993 43.011 42.059 -0.067 0.000 1.133 114 L HN 0.359 nan 8.230 nan 0.000 0.483 115 S N 2.325 118.092 115.700 0.112 0.000 2.617 115 S HA 0.186 4.656 4.470 -0.001 0.000 0.259 115 S C 1.396 176.073 174.600 0.129 0.000 1.301 115 S CA -0.221 58.066 58.200 0.146 0.000 0.984 115 S CB 0.755 64.083 63.200 0.213 0.000 0.954 115 S HN 0.576 nan 8.310 nan 0.000 0.572 116 S N 0.715 116.485 115.700 0.117 0.000 2.359 116 S HA -0.037 4.432 4.470 -0.001 0.000 0.224 116 S C 0.715 175.371 174.600 0.094 0.000 1.035 116 S CA 1.456 59.718 58.200 0.103 0.000 1.018 116 S CB -0.446 62.799 63.200 0.074 0.000 0.876 116 S HN 0.778 nan 8.310 nan 0.000 0.448 117 K N -0.808 119.651 120.400 0.097 0.000 2.523 117 K HA 0.380 4.700 4.320 -0.001 0.000 0.257 117 K C -2.169 174.420 176.600 -0.019 0.000 0.932 117 K CA -0.620 55.647 56.287 -0.033 0.000 0.812 117 K CB 1.516 33.900 32.500 -0.193 0.000 1.326 117 K HN 0.119 nan 8.250 nan 0.000 0.433 118 Y N 3.832 124.004 120.300 -0.213 0.000 2.335 118 Y HA 0.502 5.052 4.550 -0.001 0.000 0.338 118 Y C -1.593 174.141 175.900 -0.276 0.000 0.977 118 Y CA -0.583 57.486 58.100 -0.053 0.000 1.114 118 Y CB 0.759 39.319 38.460 0.166 0.000 1.182 118 Y HN 0.432 nan 8.280 nan 0.000 0.463 119 F N 3.805 123.631 119.950 -0.207 0.000 2.495 119 F HA 0.490 5.017 4.527 -0.001 0.000 0.327 119 F C -0.267 175.413 175.800 -0.200 0.000 1.103 119 F CA -0.817 57.089 58.000 -0.157 0.000 0.949 119 F CB 1.718 40.648 39.000 -0.116 0.000 1.142 119 F HN 0.395 nan 8.300 nan 0.000 0.457 120 E N 1.764 121.994 120.200 0.050 0.000 2.238 120 E HA 0.717 5.067 4.350 -0.001 0.000 0.267 120 E C -1.451 175.160 176.600 0.018 0.000 0.887 120 E CA -0.977 55.450 56.400 0.044 0.000 0.769 120 E CB 3.084 32.847 29.700 0.105 0.000 1.187 120 E HN 0.281 nan 8.360 nan 0.000 0.416 121 V N 2.415 122.330 119.914 0.001 0.000 2.638 121 V HA 0.458 4.577 4.120 -0.001 0.000 0.306 121 V C -0.458 175.603 176.094 -0.056 0.000 1.052 121 V CA -0.644 61.638 62.300 -0.029 0.000 0.885 121 V CB 2.001 33.795 31.823 -0.048 0.000 0.999 121 V HN 0.718 nan 8.190 nan 0.000 0.424 122 D N 1.302 121.661 120.400 -0.069 0.000 2.692 122 D HA 0.410 5.050 4.640 -0.001 0.000 0.303 122 D C -0.960 175.277 176.300 -0.105 0.000 1.278 122 D CA -0.532 53.405 54.000 -0.105 0.000 0.852 122 D CB 2.040 42.835 40.800 -0.009 0.000 1.375 122 D HN 0.251 nan 8.370 nan 0.000 0.453 123 F N 0.892 120.824 119.950 -0.030 0.000 2.553 123 F HA 0.091 4.618 4.527 -0.000 0.000 0.356 123 F C -1.035 174.714 175.800 -0.085 0.000 1.142 123 F CA -0.888 57.075 58.000 -0.061 0.000 1.322 123 F CB 0.429 39.394 39.000 -0.058 0.000 1.126 123 F HN 0.266 nan 8.300 nan 0.000 0.599 124 P HA -0.287 nan 4.420 nan 0.000 0.216 124 P C 1.840 179.106 177.300 -0.056 0.000 1.154 124 P CA 1.691 64.672 63.100 -0.198 0.000 0.865 124 P CB -0.016 31.284 31.700 -0.667 0.000 0.789 125 M N -1.349 118.243 119.600 -0.014 0.000 2.086 125 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 125 M C 1.604 177.951 176.300 0.078 0.000 1.067 125 M CA 1.951 57.268 55.300 0.028 0.000 1.116 125 M CB -0.421 32.170 32.600 -0.015 0.000 1.348 125 M HN -0.213 nan 8.290 nan 0.000 0.407 126 I N -0.158 120.474 120.570 0.103 0.000 2.179 126 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 126 I C 2.438 178.622 176.117 0.111 0.000 1.088 126 I CA 1.168 62.533 61.300 0.109 0.000 1.357 126 I CB -1.645 36.431 38.000 0.125 0.000 1.051 126 I HN 0.201 nan 8.210 nan 0.000 0.409 127 V N 0.861 120.841 119.914 0.109 0.000 2.343 127 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 127 V C 2.588 178.773 176.094 0.153 0.000 1.051 127 V CA 2.250 64.619 62.300 0.115 0.000 1.036 127 V CB -1.133 30.752 31.823 0.102 0.000 0.654 127 V HN 0.441 nan 8.190 nan 0.000 0.451 128 T N -0.255 114.403 114.554 0.174 0.000 2.720 128 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 128 T C 2.055 176.859 174.700 0.174 0.000 1.037 128 T CA 1.662 63.869 62.100 0.177 0.000 1.144 128 T CB -0.242 68.734 68.868 0.179 0.000 0.864 128 T HN 0.465 nan 8.240 nan 0.000 0.444 129 R N 0.807 121.407 120.500 0.166 0.000 2.073 129 R HA -0.024 4.316 4.340 -0.001 0.000 0.234 129 R C 2.598 179.065 176.300 0.278 0.000 1.134 129 R CA 1.324 57.547 56.100 0.206 0.000 0.952 129 R CB -0.209 30.191 30.300 0.166 0.000 0.850 129 R HN 0.308 nan 8.270 nan 0.000 0.433 130 K N 1.054 121.601 120.400 0.245 0.000 2.057 130 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 130 K C 2.066 178.887 176.600 0.367 0.000 1.049 130 K CA 1.137 57.611 56.287 0.312 0.000 0.931 130 K CB -0.016 32.581 32.500 0.161 0.000 0.714 130 K HN 0.110 nan 8.250 nan 0.000 0.440 131 L N -0.168 121.212 121.223 0.261 0.000 2.131 131 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 131 L C 2.541 179.547 176.870 0.227 0.000 1.092 131 L CA 1.317 56.291 54.840 0.223 0.000 0.759 131 L CB -0.720 41.432 42.059 0.155 0.000 0.903 131 L HN 0.373 nan 8.230 nan 0.000 0.435 132 H N 0.157 119.309 119.070 0.136 0.000 2.353 132 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 132 H C 2.442 177.823 175.328 0.088 0.000 1.090 132 H CA 1.780 57.887 56.048 0.099 0.000 1.327 132 H CB 0.068 29.884 29.762 0.090 0.000 1.383 132 H HN 0.091 nan 8.280 nan 0.000 0.508 133 S N -0.213 115.525 115.700 0.063 0.000 2.359 133 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 133 S C 2.340 176.866 174.600 -0.123 0.000 1.035 133 S CA 1.416 59.567 58.200 -0.082 0.000 1.018 133 S CB -0.281 62.927 63.200 0.013 0.000 0.876 133 S HN 0.400 nan 8.310 nan 0.000 0.448 134 I N 1.216 121.830 120.570 0.072 0.000 2.179 134 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 134 I C 2.537 178.664 176.117 0.017 0.000 1.088 134 I CA 1.265 62.620 61.300 0.092 0.000 1.357 134 I CB -0.265 37.908 38.000 0.287 0.000 1.051 134 I HN 0.218 nan 8.210 nan 0.000 0.409 135 K N 0.251 120.664 120.400 0.021 0.000 2.097 135 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 135 K C 2.202 178.763 176.600 -0.065 0.000 1.049 135 K CA 1.537 57.825 56.287 0.003 0.000 0.933 135 K CB -0.089 32.440 32.500 0.047 0.000 0.717 135 K HN 0.377 nan 8.250 nan 0.000 0.442 136 C N 1.088 120.292 119.300 -0.159 0.000 2.446 136 C HA 0.085 4.544 4.460 -0.001 0.000 0.279 136 C C 0.287 175.174 174.990 -0.172 0.000 1.366 136 C CA 0.129 59.032 59.018 -0.191 0.000 1.763 136 C CB -0.305 27.246 27.740 -0.316 0.000 1.929 136 C HN 0.200 nan 8.230 nan 0.000 0.509 137 K N 0.521 120.796 120.400 -0.208 0.000 2.521 137 K HA 0.257 4.576 4.320 -0.001 0.000 0.248 137 K C -2.143 174.318 176.600 -0.231 0.000 0.978 137 K CA -1.944 54.169 56.287 -0.291 0.000 0.947 137 K CB 1.116 33.288 32.500 -0.547 0.000 1.165 137 K HN -0.084 nan 8.250 nan 0.000 0.445 138 P HA -0.134 nan 4.420 nan 0.000 0.217 138 P C -1.458 175.793 177.300 -0.082 0.000 1.148 138 P CA 1.092 64.143 63.100 -0.082 0.000 0.828 138 P CB -0.342 31.325 31.700 -0.054 0.000 0.783 139 P HA -0.112 nan 4.420 nan 0.000 0.219 139 P C 1.335 178.585 177.300 -0.083 0.000 1.146 139 P CA 1.211 64.237 63.100 -0.123 0.000 0.808 139 P CB -0.391 31.162 31.700 -0.245 0.000 0.779 140 L N -1.166 119.928 121.223 -0.216 0.000 2.145 140 L HA -0.035 4.304 4.340 -0.001 0.000 0.201 140 L C 2.518 179.565 176.870 0.294 0.000 1.075 140 L CA 1.553 56.319 54.840 -0.122 0.000 0.773 140 L CB -1.023 40.846 42.059 -0.316 0.000 0.936 140 L HN 0.041 nan 8.230 nan 0.000 0.451 141 S N -1.256 114.531 115.700 0.146 0.000 2.387 141 S HA -0.101 4.368 4.470 -0.001 0.000 0.226 141 S C 2.081 176.785 174.600 0.174 0.000 1.026 141 S CA 1.072 59.377 58.200 0.176 0.000 0.972 141 S CB -0.304 62.950 63.200 0.090 0.000 0.814 141 S HN 0.237 nan 8.310 nan 0.000 0.477 142 S N 3.487 119.271 115.700 0.140 0.000 2.368 142 S HA 0.033 4.503 4.470 -0.001 0.000 0.225 142 S C -0.671 174.025 174.600 0.159 0.000 1.030 142 S CA 1.448 59.723 58.200 0.125 0.000 0.999 142 S CB -1.365 61.889 63.200 0.090 0.000 0.844 142 S HN 0.482 nan 8.310 nan 0.000 0.459 143 P HA -0.007 nan 4.420 nan 0.000 0.217 143 P C 1.237 178.660 177.300 0.204 0.000 1.150 143 P CA 0.883 64.111 63.100 0.214 0.000 0.832 143 P CB -0.150 31.737 31.700 0.312 0.000 0.787 144 I N -1.432 119.275 120.570 0.228 0.000 2.179 144 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 144 I C 2.386 178.576 176.117 0.122 0.000 1.088 144 I CA 1.343 62.716 61.300 0.122 0.000 1.357 144 I CB -0.805 37.219 38.000 0.041 0.000 1.051 144 I HN -0.114 nan 8.210 nan 0.000 0.409 145 L N 0.508 121.811 121.223 0.133 0.000 2.042 145 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 145 L C 2.599 179.557 176.870 0.147 0.000 1.076 145 L CA 1.470 56.400 54.840 0.150 0.000 0.749 145 L CB -0.522 41.612 42.059 0.125 0.000 0.893 145 L HN 0.283 nan 8.230 nan 0.000 0.432 146 E N -0.129 120.144 120.200 0.121 0.000 2.171 146 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 146 E C 1.975 178.633 176.600 0.096 0.000 0.997 146 E CA 1.111 57.568 56.400 0.095 0.000 0.810 146 E CB -0.054 29.695 29.700 0.083 0.000 0.738 146 E HN 0.540 nan 8.360 nan 0.000 0.467 147 L N -0.505 120.792 121.223 0.124 0.000 2.585 147 L HA 0.121 4.461 4.340 -0.001 0.000 0.226 147 L C 1.310 178.276 176.870 0.161 0.000 1.113 147 L CA -0.155 54.758 54.840 0.122 0.000 0.876 147 L CB -0.030 42.109 42.059 0.132 0.000 1.072 147 L HN 0.152 nan 8.230 nan 0.000 0.468 148 H N -0.113 118.984 119.070 0.045 0.000 2.505 148 H HA 0.060 4.615 4.556 -0.001 0.000 0.355 148 H C 1.010 176.356 175.328 0.029 0.000 1.179 148 H CA 0.190 56.257 56.048 0.033 0.000 1.343 148 H CB 1.810 31.590 29.762 0.030 0.000 1.501 148 H HN 0.044 nan 8.280 nan 0.000 0.569 149 S N 2.099 117.551 115.700 -0.414 0.000 2.470 149 S HA 0.005 4.474 4.470 -0.001 0.000 0.225 149 S C 0.182 174.552 174.600 -0.383 0.000 1.006 149 S CA 0.056 58.060 58.200 -0.327 0.000 0.934 149 S CB 0.280 63.344 63.200 -0.226 0.000 0.778 149 S HN 0.556 nan 8.310 nan 0.000 0.517 150 E N 1.973 121.755 120.200 -0.697 0.000 2.232 150 E HA 0.274 4.624 4.350 -0.001 0.000 0.264 150 E C -0.364 176.198 176.600 -0.063 0.000 0.973 150 E CA -0.418 55.809 56.400 -0.289 0.000 0.849 150 E CB 0.900 30.485 29.700 -0.191 0.000 1.198 150 E HN 0.369 nan 8.360 nan 0.000 0.407 151 D N -0.837 119.565 120.400 0.002 0.000 2.355 151 D HA -0.004 4.636 4.640 -0.001 0.000 0.218 151 D C 0.097 176.447 176.300 0.084 0.000 1.004 151 D CA 0.378 54.405 54.000 0.046 0.000 0.880 151 D CB 0.149 40.965 40.800 0.027 0.000 0.911 151 D HN 0.048 nan 8.370 nan 0.000 0.528 152 T N -0.036 114.586 114.554 0.113 0.000 2.907 152 T HA 0.509 4.858 4.350 -0.001 0.000 0.292 152 T C -0.405 174.407 174.700 0.186 0.000 1.043 152 T CA -0.784 61.388 62.100 0.120 0.000 1.003 152 T CB 1.721 70.636 68.868 0.078 0.000 1.084 152 T HN -0.050 nan 8.240 nan 0.000 0.483 153 L N 2.538 123.826 121.223 0.107 0.000 2.350 153 L HA 0.449 4.788 4.340 -0.001 0.000 0.275 153 L C 0.081 176.967 176.870 0.026 0.000 1.099 153 L CA -0.819 54.034 54.840 0.022 0.000 0.808 153 L CB 0.779 42.826 42.059 -0.021 0.000 1.149 153 L HN 0.469 nan 8.230 nan 0.000 0.442 154 Q N 3.723 123.521 119.800 -0.003 0.000 2.472 154 Q HA 0.348 4.688 4.340 -0.001 0.000 0.227 154 Q C -0.557 175.435 176.000 -0.014 0.000 1.156 154 Q CA 0.645 56.456 55.803 0.013 0.000 0.924 154 Q CB 0.780 29.540 28.738 0.035 0.000 1.354 154 Q HN 0.457 nan 8.270 nan 0.000 0.525 155 M N 1.627 121.227 119.600 -0.001 0.000 3.106 155 M HA 0.260 4.740 4.480 -0.001 0.000 0.213 155 M C -0.843 175.455 176.300 -0.003 0.000 1.117 155 M CA -0.418 54.882 55.300 -0.001 0.000 0.900 155 M CB 0.807 33.419 32.600 0.019 0.000 1.339 155 M HN 0.175 nan 8.290 nan 0.000 0.542 156 D N 1.607 121.999 120.400 -0.014 0.000 2.347 156 D HA 0.468 5.108 4.640 -0.001 0.000 0.235 156 D C 0.968 177.227 176.300 -0.069 0.000 1.149 156 D CA 0.793 54.774 54.000 -0.031 0.000 0.850 156 D CB 1.424 42.212 40.800 -0.020 0.000 1.061 156 D HN 0.696 nan 8.370 nan 0.000 0.487 157 G N 3.466 112.194 108.800 -0.120 0.000 2.557 157 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.292 157 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.292 157 G C 0.484 175.225 174.900 -0.265 0.000 1.162 157 G CA -0.175 44.747 45.100 -0.296 0.000 0.964 157 G HN 0.662 nan 8.290 nan 0.000 0.541 158 H N 0.772 119.855 119.070 0.022 0.000 2.507 158 H HA 0.556 5.111 4.556 -0.001 0.000 0.294 158 H C 0.492 175.827 175.328 0.011 0.000 1.064 158 H CA 0.456 56.518 56.048 0.024 0.000 1.138 158 H CB 0.151 29.931 29.762 0.029 0.000 1.515 158 H HN 0.377 nan 8.280 nan 0.000 0.547 159 I N 1.574 122.182 120.570 0.064 0.000 2.534 159 I HA 0.167 4.337 4.170 -0.001 0.000 0.288 159 I C -0.828 175.280 176.117 -0.017 0.000 1.077 159 I CA -0.646 60.668 61.300 0.024 0.000 1.051 159 I CB 3.264 41.279 38.000 0.025 0.000 1.234 159 I HN -0.020 nan 8.210 nan 0.000 0.425 160 L N 6.038 127.224 121.223 -0.062 0.000 2.296 160 L HA 0.610 4.950 4.340 -0.001 0.000 0.286 160 L C -1.408 175.360 176.870 -0.170 0.000 1.023 160 L CA -0.120 54.654 54.840 -0.110 0.000 0.812 160 L CB 1.305 43.284 42.059 -0.134 0.000 1.223 160 L HN 0.513 nan 8.230 nan 0.000 0.421 161 D N 2.966 123.279 120.400 -0.145 0.000 2.649 161 D HA 0.654 5.293 4.640 -0.001 0.000 0.249 161 D C -1.107 175.055 176.300 -0.229 0.000 1.112 161 D CA 0.005 53.912 54.000 -0.155 0.000 0.850 161 D CB 2.108 42.877 40.800 -0.052 0.000 1.399 161 D HN 0.631 nan 8.370 nan 0.000 0.503 162 S N 2.191 117.720 115.700 -0.284 0.000 2.671 162 S HA 0.342 4.812 4.470 -0.001 0.000 0.277 162 S C 0.816 175.356 174.600 -0.100 0.000 1.165 162 S CA -0.801 57.122 58.200 -0.462 0.000 0.822 162 S CB 1.712 64.528 63.200 -0.640 0.000 1.150 162 S HN 0.360 nan 8.310 nan 0.000 0.479 163 K N 0.111 120.618 120.400 0.179 0.000 2.063 163 K HA 0.003 4.323 4.320 -0.001 0.000 0.208 163 K C 1.215 177.836 176.600 0.035 0.000 1.048 163 K CA 1.257 57.639 56.287 0.158 0.000 0.928 163 K CB -0.054 32.572 32.500 0.211 0.000 0.713 163 K HN 0.484 nan 8.250 nan 0.000 0.442 164 R N -1.300 119.210 120.500 0.017 0.000 2.437 164 R HA 0.110 4.449 4.340 -0.001 0.000 0.257 164 R C -0.639 175.646 176.300 -0.025 0.000 0.927 164 R CA -0.025 56.096 56.100 0.036 0.000 1.078 164 R CB 0.558 30.950 30.300 0.153 0.000 1.161 164 R HN 0.164 nan 8.270 nan 0.000 0.529 165 Y N 0.099 120.162 120.300 -0.395 0.000 2.390 165 Y HA 0.561 5.111 4.550 -0.000 0.000 0.324 165 Y C -1.822 173.793 175.900 -0.474 0.000 1.151 165 Y CA -1.620 56.122 58.100 -0.597 0.000 1.053 165 Y CB 1.578 39.320 38.460 -1.197 0.000 1.277 165 Y HN 0.036 nan 8.280 nan 0.000 0.432 166 A N 4.595 126.949 122.820 -0.777 0.000 2.414 166 A HA 0.867 5.186 4.320 -0.001 0.000 0.306 166 A C -2.017 175.210 177.584 -0.596 0.000 1.054 166 A CA -0.705 50.971 52.037 -0.602 0.000 0.724 166 A CB 1.605 20.423 19.000 -0.304 0.000 1.267 166 A HN 0.573 nan 8.150 nan 0.000 0.418 167 V N 2.955 122.603 119.914 -0.444 0.000 2.483 167 V HA 0.486 4.606 4.120 -0.001 0.000 0.297 167 V C -0.653 175.385 176.094 -0.093 0.000 1.027 167 V CA -0.110 62.032 62.300 -0.263 0.000 0.855 167 V CB 1.207 32.883 31.823 -0.245 0.000 0.995 167 V HN 0.727 nan 8.190 nan 0.000 0.424 168 I N 3.502 124.055 120.570 -0.029 0.000 2.436 168 I HA 0.550 4.719 4.170 -0.001 0.000 0.289 168 I C 0.796 176.922 176.117 0.014 0.000 1.010 168 I CA -0.492 60.816 61.300 0.012 0.000 1.098 168 I CB 2.067 40.086 38.000 0.033 0.000 1.266 168 I HN 0.718 nan 8.210 nan 0.000 0.434 169 G N 5.112 113.940 108.800 0.047 0.000 2.365 169 G HA2 0.639 4.598 3.960 -0.001 0.000 0.293 169 G HA3 0.639 4.598 3.960 -0.001 0.000 0.293 169 G C -0.448 174.448 174.900 -0.007 0.000 1.128 169 G CA -0.073 45.043 45.100 0.027 0.000 0.971 169 G HN 0.785 nan 8.290 nan 0.000 0.422 170 A N 2.772 125.562 122.820 -0.049 0.000 2.566 170 A HA 0.559 4.879 4.320 -0.001 0.000 0.297 170 A C -1.179 176.319 177.584 -0.143 0.000 1.059 170 A CA -0.729 51.264 52.037 -0.073 0.000 0.691 170 A CB 1.666 20.616 19.000 -0.083 0.000 1.282 170 A HN 0.535 nan 8.150 nan 0.000 0.401 171 D N 1.965 122.302 120.400 -0.105 0.000 2.317 171 D HA 0.312 4.951 4.640 -0.001 0.000 0.252 171 D C 0.973 177.160 176.300 -0.189 0.000 1.174 171 D CA -0.185 53.724 54.000 -0.152 0.000 0.866 171 D CB 0.937 41.767 40.800 0.049 0.000 1.127 171 D HN 0.452 nan 8.370 nan 0.000 0.467 172 L N 3.555 124.622 121.223 -0.259 0.000 2.353 172 L HA -0.082 4.258 4.340 -0.001 0.000 0.220 172 L C 2.134 178.920 176.870 -0.141 0.000 1.133 172 L CA 0.757 55.479 54.840 -0.197 0.000 0.798 172 L CB -0.080 41.881 42.059 -0.163 0.000 0.922 172 L HN 0.272 nan 8.230 nan 0.000 0.445 173 R N -0.875 119.568 120.500 -0.094 0.000 2.297 173 R HA -0.004 4.336 4.340 -0.001 0.000 0.197 173 R C 0.235 176.493 176.300 -0.071 0.000 0.943 173 R CA 0.171 56.240 56.100 -0.052 0.000 1.038 173 R CB -0.002 30.301 30.300 0.005 0.000 0.957 173 R HN 0.066 nan 8.270 nan 0.000 0.484 174 D N 0.723 121.062 120.400 -0.101 0.000 2.505 174 D HA 0.110 4.749 4.640 -0.001 0.000 0.242 174 D C 0.838 177.023 176.300 -0.191 0.000 1.136 174 D CA -0.174 53.762 54.000 -0.108 0.000 0.954 174 D CB 0.561 41.319 40.800 -0.070 0.000 1.002 174 D HN 0.006 nan 8.370 nan 0.000 0.512 175 L N 1.514 122.594 121.223 -0.238 0.000 2.141 175 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 175 L C 2.471 179.115 176.870 -0.376 0.000 1.094 175 L CA 1.039 55.614 54.840 -0.441 0.000 0.763 175 L CB -0.431 41.353 42.059 -0.457 0.000 0.908 175 L HN 0.311 nan 8.230 nan 0.000 0.437 176 S N -0.531 115.057 115.700 -0.187 0.000 2.368 176 S HA -0.264 4.206 4.470 -0.001 0.000 0.225 176 S C 1.863 176.403 174.600 -0.098 0.000 1.030 176 S CA 1.352 59.490 58.200 -0.103 0.000 0.999 176 S CB -0.396 62.773 63.200 -0.052 0.000 0.844 176 S HN 0.518 nan 8.310 nan 0.000 0.459 177 E N 0.794 120.930 120.200 -0.106 0.000 2.077 177 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 177 E C 2.105 178.638 176.600 -0.112 0.000 0.989 177 E CA 1.231 57.581 56.400 -0.083 0.000 0.800 177 E CB -0.246 29.413 29.700 -0.068 0.000 0.746 177 E HN 0.497 nan 8.360 nan 0.000 0.452 178 L N 1.767 122.867 121.223 -0.204 0.000 1.989 178 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 178 L C 2.347 179.102 176.870 -0.191 0.000 1.071 178 L CA 2.363 57.047 54.840 -0.260 0.000 0.749 178 L CB -0.616 41.153 42.059 -0.484 0.000 0.890 178 L HN 0.196 nan 8.230 nan 0.000 0.431 179 E N -0.739 119.343 120.200 -0.197 0.000 2.051 179 E HA -0.300 4.050 4.350 -0.001 0.000 0.192 179 E C 2.156 178.788 176.600 0.055 0.000 0.991 179 E CA 1.519 57.966 56.400 0.079 0.000 0.799 179 E CB -0.176 29.660 29.700 0.225 0.000 0.748 179 E HN 0.675 nan 8.360 nan 0.000 0.449 180 E N 0.277 120.482 120.200 0.008 0.000 2.051 180 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 180 E C 2.018 178.630 176.600 0.019 0.000 0.991 180 E CA 1.363 57.772 56.400 0.015 0.000 0.799 180 E CB 0.136 29.838 29.700 0.002 0.000 0.748 180 E HN 0.131 nan 8.360 nan 0.000 0.449 181 K N 0.098 120.502 120.400 0.006 0.000 2.057 181 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 181 K C 2.271 178.895 176.600 0.039 0.000 1.050 181 K CA 0.954 57.254 56.287 0.021 0.000 0.935 181 K CB -0.102 32.404 32.500 0.010 0.000 0.715 181 K HN 0.155 nan 8.250 nan 0.000 0.439 182 L N 1.206 122.439 121.223 0.017 0.000 2.012 182 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 182 L C 2.273 179.142 176.870 -0.002 0.000 1.073 182 L CA 1.528 56.353 54.840 -0.024 0.000 0.748 182 L CB -0.295 41.721 42.059 -0.071 0.000 0.891 182 L HN 0.127 nan 8.230 nan 0.000 0.431 183 K N -0.203 120.211 120.400 0.024 0.000 2.148 183 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 183 K C 2.092 178.730 176.600 0.064 0.000 1.050 183 K CA 0.947 57.257 56.287 0.038 0.000 0.942 183 K CB -0.025 32.494 32.500 0.031 0.000 0.724 183 K HN 0.215 nan 8.250 nan 0.000 0.446 184 K N 0.146 120.582 120.400 0.061 0.000 2.211 184 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 184 K C 1.329 177.985 176.600 0.094 0.000 1.047 184 K CA 0.909 57.235 56.287 0.066 0.000 0.935 184 K CB -0.045 32.486 32.500 0.052 0.000 0.728 184 K HN 0.174 nan 8.250 nan 0.000 0.452 185 C N 1.287 120.671 119.300 0.140 0.000 2.480 185 C HA 0.184 4.643 4.460 -0.001 0.000 0.317 185 C C 0.550 175.724 174.990 0.306 0.000 1.300 185 C CA -0.542 58.602 59.018 0.210 0.000 1.706 185 C CB -1.943 25.962 27.740 0.276 0.000 1.840 185 C HN 0.571 nan 8.230 nan 0.000 0.596 186 N N -0.093 118.735 118.700 0.213 0.000 2.829 186 N HA -0.203 4.536 4.740 -0.001 0.000 0.250 186 N C -0.088 175.591 175.510 0.281 0.000 1.090 186 N CA 0.499 53.673 53.050 0.206 0.000 0.781 186 N CB -1.190 37.403 38.487 0.176 0.000 1.124 186 N HN 0.722 nan 8.380 nan 0.000 0.559 187 M N 1.065 120.788 119.600 0.205 0.000 2.217 187 M HA 0.092 4.572 4.480 -0.001 0.000 0.352 187 M C -0.059 176.278 176.300 0.060 0.000 1.376 187 M CA -0.099 55.208 55.300 0.011 0.000 1.107 187 M CB 0.206 32.516 32.600 -0.484 0.000 1.723 187 M HN 0.362 nan 8.290 nan 0.000 0.461 188 N N 1.768 120.533 118.700 0.109 0.000 2.361 188 N HA 0.330 5.070 4.740 -0.001 0.000 0.302 188 N C 0.066 175.658 175.510 0.136 0.000 1.074 188 N CA -0.685 52.419 53.050 0.089 0.000 0.850 188 N CB 1.400 39.938 38.487 0.085 0.000 1.228 188 N HN 0.577 nan 8.380 nan 0.000 0.491 189 T N -1.966 112.619 114.554 0.051 0.000 3.194 189 T HA -0.000 4.349 4.350 -0.001 0.000 0.251 189 T C 0.672 175.444 174.700 0.120 0.000 1.132 189 T CA 0.367 62.488 62.100 0.035 0.000 1.028 189 T CB -0.205 68.501 68.868 -0.270 0.000 0.976 189 T HN 0.446 nan 8.240 nan 0.000 0.535 190 Q N 0.403 120.261 119.800 0.097 0.000 2.339 190 Q HA 0.375 4.715 4.340 -0.001 0.000 0.205 190 Q C 0.811 176.856 176.000 0.075 0.000 0.925 190 Q CA 0.174 56.021 55.803 0.073 0.000 0.898 190 Q CB 0.096 28.863 28.738 0.049 0.000 1.013 190 Q HN 0.528 nan 8.270 nan 0.000 0.504 191 L N 3.009 124.273 121.223 0.069 0.000 2.417 191 L HA 0.199 4.539 4.340 -0.001 0.000 0.268 191 L C -2.087 174.811 176.870 0.045 0.000 1.158 191 L CA -1.908 52.932 54.840 0.000 0.000 0.819 191 L CB 0.381 42.407 42.059 -0.054 0.000 1.112 191 L HN -0.119 nan 8.230 nan 0.000 0.458 192 P HA 0.043 nan 4.420 nan 0.000 0.264 192 P C -1.025 176.384 177.300 0.181 0.000 1.193 192 P CA 0.136 63.308 63.100 0.119 0.000 0.763 192 P CB 0.499 32.237 31.700 0.063 0.000 0.810 193 T N 3.703 118.296 114.554 0.065 0.000 2.879 193 T HA 0.444 4.794 4.350 -0.001 0.000 0.290 193 T C -0.771 173.690 174.700 -0.399 0.000 0.993 193 T CA -0.434 61.508 62.100 -0.263 0.000 0.975 193 T CB 0.822 69.094 68.868 -0.992 0.000 0.981 193 T HN 0.149 nan 8.240 nan 0.000 0.439 194 L N 4.683 125.519 121.223 -0.644 0.000 2.272 194 L HA 0.721 5.061 4.340 -0.001 0.000 0.289 194 L C -1.619 174.925 176.870 -0.544 0.000 1.032 194 L CA -0.469 53.851 54.840 -0.867 0.000 0.810 194 L CB 0.432 41.649 42.059 -1.404 0.000 1.205 194 L HN 0.507 nan 8.230 nan 0.000 0.422 195 L N 6.371 127.299 121.223 -0.492 0.000 2.329 195 L HA 0.615 4.954 4.340 -0.001 0.000 0.279 195 L C -0.585 175.784 176.870 -0.836 0.000 1.014 195 L CA -0.126 54.399 54.840 -0.526 0.000 0.814 195 L CB 1.788 43.660 42.059 -0.312 0.000 1.257 195 L HN 0.498 nan 8.230 nan 0.000 0.424 196 I N 2.107 122.291 120.570 -0.644 0.000 2.498 196 I HA 0.725 4.895 4.170 -0.001 0.000 0.290 196 I C -0.417 175.464 176.117 -0.393 0.000 1.032 196 I CA -0.591 60.397 61.300 -0.521 0.000 1.073 196 I CB 2.143 39.971 38.000 -0.286 0.000 1.251 196 I HN 0.664 nan 8.210 nan 0.000 0.426 197 A N 5.078 127.727 122.820 -0.284 0.000 2.545 197 A HA 0.422 4.741 4.320 -0.001 0.000 0.300 197 A C -0.532 177.088 177.584 0.060 0.000 1.252 197 A CA -0.426 51.592 52.037 -0.031 0.000 0.753 197 A CB 0.518 19.608 19.000 0.150 0.000 1.144 197 A HN 0.745 nan 8.150 nan 0.000 0.457 198 E N 1.555 121.791 120.200 0.061 0.000 2.014 198 E HA 0.389 4.739 4.350 -0.001 0.000 0.275 198 E C -0.466 176.247 176.600 0.189 0.000 0.997 198 E CA -0.319 56.150 56.400 0.116 0.000 0.804 198 E CB 0.353 30.057 29.700 0.008 0.000 1.090 198 E HN 0.793 nan 8.360 nan 0.000 0.401 199 C N 3.751 123.219 119.300 0.279 0.000 4.067 199 C HA -0.138 4.321 4.460 -0.001 0.000 0.305 199 C C 1.024 176.176 174.990 0.271 0.000 1.305 199 C CA 0.314 59.493 59.018 0.267 0.000 2.111 199 C CB -2.164 25.774 27.740 0.331 0.000 1.339 199 C HN 0.720 nan 8.230 nan 0.000 0.668 200 V N -0.648 119.376 119.914 0.183 0.000 3.141 200 V HA 0.063 4.183 4.120 -0.001 0.000 0.225 200 V C 1.828 178.009 176.094 0.144 0.000 1.352 200 V CA 0.963 63.409 62.300 0.244 0.000 1.316 200 V CB -0.279 31.645 31.823 0.168 0.000 1.126 200 V HN 0.558 nan 8.190 nan 0.000 0.493 201 L N 0.315 121.580 121.223 0.070 0.000 2.191 201 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 201 L C 2.449 179.292 176.870 -0.045 0.000 1.103 201 L CA 1.134 55.997 54.840 0.038 0.000 0.769 201 L CB -0.449 41.638 42.059 0.046 0.000 0.908 201 L HN 0.307 nan 8.230 nan 0.000 0.438 202 V N -0.807 118.998 119.914 -0.183 0.000 2.867 202 V HA -0.263 3.856 4.120 -0.001 0.000 0.260 202 V C 1.646 177.542 176.094 -0.329 0.000 1.099 202 V CA 1.518 63.632 62.300 -0.310 0.000 1.122 202 V CB -0.464 31.095 31.823 -0.439 0.000 0.708 202 V HN 0.424 nan 8.190 nan 0.000 0.490 203 Y N 0.148 120.482 120.300 0.057 0.000 2.466 203 Y HA 0.349 4.899 4.550 -0.001 0.000 0.272 203 Y C 0.928 176.866 175.900 0.064 0.000 1.169 203 Y CA -0.251 57.890 58.100 0.067 0.000 1.285 203 Y CB 0.025 38.542 38.460 0.095 0.000 1.078 203 Y HN 0.351 nan 8.280 nan 0.000 0.523 204 M N -1.186 118.494 119.600 0.133 0.000 2.761 204 M HA 0.563 5.043 4.480 -0.001 0.000 0.305 204 M C 0.020 176.349 176.300 0.049 0.000 1.235 204 M CA -1.095 54.262 55.300 0.095 0.000 0.850 204 M CB 1.400 34.047 32.600 0.078 0.000 1.744 204 M HN -0.047 nan 8.290 nan 0.000 0.480 205 T N -1.918 112.661 114.554 0.040 0.000 2.900 205 T HA 0.255 4.605 4.350 -0.001 0.000 0.307 205 T C -2.162 172.544 174.700 0.009 0.000 1.065 205 T CA -0.924 61.189 62.100 0.021 0.000 1.105 205 T CB 0.064 68.944 68.868 0.019 0.000 0.979 205 T HN 0.538 nan 8.240 nan 0.000 0.544 206 P HA -0.078 nan 4.420 nan 0.000 0.218 206 P C 1.424 178.722 177.300 -0.003 0.000 1.148 206 P CA 1.010 64.105 63.100 -0.009 0.000 0.822 206 P CB 0.095 31.787 31.700 -0.013 0.000 0.784 207 E N -0.368 119.833 120.200 0.002 0.000 2.072 207 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 207 E C 2.003 178.609 176.600 0.010 0.000 0.985 207 E CA 0.963 57.367 56.400 0.005 0.000 0.801 207 E CB -0.172 29.532 29.700 0.005 0.000 0.750 207 E HN 0.262 nan 8.360 nan 0.000 0.452 208 Q N -0.062 119.745 119.800 0.012 0.000 2.079 208 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 208 Q C 2.367 178.377 176.000 0.017 0.000 0.974 208 Q CA 1.904 57.715 55.803 0.014 0.000 0.840 208 Q CB 0.023 28.773 28.738 0.020 0.000 0.898 208 Q HN 0.289 nan 8.270 nan 0.000 0.430 209 S N 0.260 115.969 115.700 0.015 0.000 2.387 209 S HA -0.035 4.434 4.470 -0.001 0.000 0.226 209 S C 2.178 176.779 174.600 0.001 0.000 1.026 209 S CA 0.672 58.880 58.200 0.012 0.000 0.972 209 S CB -0.325 62.876 63.200 0.001 0.000 0.814 209 S HN 0.364 nan 8.310 nan 0.000 0.477 210 A N 3.227 126.047 122.820 0.000 0.000 1.883 210 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 210 A C 2.156 179.763 177.584 0.038 0.000 1.186 210 A CA 1.879 53.921 52.037 0.007 0.000 0.624 210 A CB -1.042 17.961 19.000 0.005 0.000 0.822 210 A HN 0.547 nan 8.150 nan 0.000 0.444 211 N N -0.303 118.423 118.700 0.042 0.000 2.104 211 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 211 N C 1.585 177.171 175.510 0.126 0.000 1.024 211 N CA 1.548 54.638 53.050 0.067 0.000 0.853 211 N CB -0.594 37.916 38.487 0.038 0.000 1.008 211 N HN 0.439 nan 8.380 nan 0.000 0.424 212 L N 1.055 122.343 121.223 0.110 0.000 2.046 212 L HA -0.004 4.336 4.340 -0.001 0.000 0.208 212 L C 1.980 179.026 176.870 0.293 0.000 1.077 212 L CA 1.272 56.228 54.840 0.192 0.000 0.747 212 L CB -0.643 41.493 42.059 0.128 0.000 0.896 212 L HN 0.100 nan 8.230 nan 0.000 0.432 213 L N -0.560 120.737 121.223 0.123 0.000 2.083 213 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 213 L C 2.572 179.610 176.870 0.280 0.000 1.083 213 L CA 1.417 56.317 54.840 0.099 0.000 0.752 213 L CB -0.564 41.443 42.059 -0.087 0.000 0.899 213 L HN 0.256 nan 8.230 nan 0.000 0.433 214 K N -0.260 120.246 120.400 0.176 0.000 2.062 214 K HA -0.236 4.083 4.320 -0.001 0.000 0.205 214 K C 1.910 178.564 176.600 0.090 0.000 1.051 214 K CA 1.327 57.670 56.287 0.092 0.000 0.941 214 K CB -0.597 31.943 32.500 0.066 0.000 0.719 214 K HN 0.313 nan 8.250 nan 0.000 0.440 215 W N 0.935 122.242 121.300 0.012 0.000 2.338 215 W HA -0.191 4.469 4.660 -0.000 0.000 0.304 215 W C 1.804 178.334 176.519 0.019 0.000 1.212 215 W CA 2.655 59.998 57.345 -0.004 0.000 1.264 215 W CB -0.599 28.868 29.460 0.011 0.000 1.142 215 W HN 0.123 nan 8.180 nan 0.000 0.512 216 A N 0.942 123.827 122.820 0.109 0.000 1.877 216 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 216 A C 2.147 179.677 177.584 -0.090 0.000 1.186 216 A CA 2.764 54.821 52.037 0.033 0.000 0.620 216 A CB -1.626 17.772 19.000 0.665 0.000 0.822 216 A HN 0.495 nan 8.150 nan 0.000 0.443 217 A N 0.160 122.835 122.820 -0.242 0.000 1.902 217 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 217 A C 1.928 179.234 177.584 -0.463 0.000 1.181 217 A CA 1.912 53.524 52.037 -0.708 0.000 0.623 217 A CB -0.676 17.751 19.000 -0.955 0.000 0.818 217 A HN 0.537 nan 8.150 nan 0.000 0.443 218 N N 0.242 118.718 118.700 -0.373 0.000 2.166 218 N HA -0.080 4.660 4.740 -0.001 0.000 0.186 218 N C 1.891 177.140 175.510 -0.434 0.000 1.019 218 N CA 1.573 54.422 53.050 -0.334 0.000 0.856 218 N CB -0.381 37.956 38.487 -0.251 0.000 0.993 218 N HN 0.454 nan 8.380 nan 0.000 0.426 219 S N -0.350 114.941 115.700 -0.682 0.000 2.387 219 S HA 0.089 4.559 4.470 -0.001 0.000 0.226 219 S C 0.137 174.175 174.600 -0.937 0.000 1.026 219 S CA 0.665 58.271 58.200 -0.990 0.000 0.972 219 S CB 0.041 62.221 63.200 -1.700 0.000 0.814 219 S HN 0.159 nan 8.310 nan 0.000 0.477 220 F N 0.993 120.752 119.950 -0.318 0.000 2.493 220 F HA 0.411 4.938 4.527 -0.000 0.000 0.329 220 F C 1.091 176.778 175.800 -0.188 0.000 1.126 220 F CA -1.274 56.602 58.000 -0.207 0.000 0.937 220 F CB 1.279 40.189 39.000 -0.149 0.000 1.146 220 F HN -0.045 nan 8.300 nan 0.000 0.442 221 E N 2.491 122.714 120.200 0.039 0.000 2.107 221 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 221 E C 0.076 176.695 176.600 0.032 0.000 0.982 221 E CA 0.857 57.254 56.400 -0.004 0.000 0.809 221 E CB 0.356 30.053 29.700 -0.005 0.000 0.756 221 E HN 0.552 nan 8.360 nan 0.000 0.459 222 R N 0.048 120.603 120.500 0.092 0.000 2.388 222 R HA 0.609 4.948 4.340 -0.001 0.000 0.314 222 R C -1.144 175.255 176.300 0.165 0.000 0.959 222 R CA -0.291 55.878 56.100 0.115 0.000 0.851 222 R CB 2.039 32.399 30.300 0.099 0.000 1.168 222 R HN 0.050 nan 8.270 nan 0.000 0.472 223 A N 2.999 125.952 122.820 0.222 0.000 2.609 223 A HA 0.740 5.060 4.320 -0.001 0.000 0.291 223 A C -1.548 176.331 177.584 0.492 0.000 1.096 223 A CA -0.760 51.454 52.037 0.294 0.000 0.684 223 A CB 2.192 21.349 19.000 0.263 0.000 1.282 223 A HN 0.655 nan 8.150 nan 0.000 0.412 224 M N 0.860 120.649 119.600 0.314 0.000 2.446 224 M HA 0.765 5.244 4.480 -0.001 0.000 0.294 224 M C -2.331 173.922 176.300 -0.079 0.000 1.158 224 M CA -0.547 54.852 55.300 0.166 0.000 0.899 224 M CB 1.830 34.466 32.600 0.059 0.000 1.687 224 M HN 0.775 nan 8.290 nan 0.000 0.455 225 F N 4.799 124.484 119.950 -0.440 0.000 2.518 225 F HA 0.664 5.191 4.527 -0.001 0.000 0.323 225 F C -1.512 174.126 175.800 -0.271 0.000 1.129 225 F CA -0.571 57.134 58.000 -0.492 0.000 0.920 225 F CB 1.329 39.741 39.000 -0.979 0.000 1.160 225 F HN 0.439 nan 8.300 nan 0.000 0.440 226 I N 4.934 125.311 120.570 -0.322 0.000 2.378 226 I HA 0.317 4.487 4.170 -0.001 0.000 0.291 226 I C -0.987 175.120 176.117 -0.017 0.000 0.992 226 I CA -0.743 60.514 61.300 -0.072 0.000 1.154 226 I CB 1.777 39.694 38.000 -0.140 0.000 1.315 226 I HN 0.511 nan 8.210 nan 0.000 0.448 227 N N 5.753 124.558 118.700 0.175 0.000 2.399 227 N HA 0.313 5.052 4.740 -0.001 0.000 0.284 227 N C -1.730 173.885 175.510 0.175 0.000 1.025 227 N CA -0.461 52.709 53.050 0.199 0.000 0.885 227 N CB 1.194 39.808 38.487 0.212 0.000 1.339 227 N HN 0.453 nan 8.380 nan 0.000 0.487 228 Y N 3.353 123.678 120.300 0.042 0.000 2.341 228 Y HA 0.511 5.061 4.550 -0.001 0.000 0.338 228 Y C -0.485 175.447 175.900 0.055 0.000 0.965 228 Y CA -0.303 57.818 58.100 0.035 0.000 1.108 228 Y CB 0.823 39.278 38.460 -0.009 0.000 1.180 228 Y HN 0.724 nan 8.280 nan 0.000 0.458 229 E N 2.317 122.236 120.200 -0.468 0.000 2.238 229 E HA 0.219 4.569 4.350 -0.001 0.000 0.252 229 E C -1.536 174.862 176.600 -0.336 0.000 1.317 229 E CA -1.240 54.990 56.400 -0.284 0.000 0.921 229 E CB 0.901 30.529 29.700 -0.121 0.000 1.626 229 E HN 0.513 nan 8.360 nan 0.000 0.488 230 Q N 0.127 119.745 119.800 -0.304 0.000 2.474 230 Q HA 0.545 4.885 4.340 -0.001 0.000 0.256 230 Q C -0.708 175.107 176.000 -0.308 0.000 1.048 230 Q CA 0.049 55.566 55.803 -0.477 0.000 0.922 230 Q CB 1.195 29.685 28.738 -0.413 0.000 1.288 230 Q HN 0.369 nan 8.270 nan 0.000 0.484 231 V N 1.121 120.863 119.914 -0.287 0.000 3.216 231 V HA 0.294 4.414 4.120 -0.001 0.000 0.302 231 V C -1.303 174.679 176.094 -0.186 0.000 1.286 231 V CA -0.681 61.499 62.300 -0.201 0.000 1.048 231 V CB 2.281 33.990 31.823 -0.189 0.000 1.081 231 V HN 0.938 nan 8.190 nan 0.000 0.442 232 N N 2.914 121.519 118.700 -0.158 0.000 2.725 232 N HA -0.158 4.581 4.740 -0.001 0.000 0.249 232 N C 0.543 176.059 175.510 0.009 0.000 1.103 232 N CA 1.148 54.108 53.050 -0.151 0.000 0.707 232 N CB -0.617 37.651 38.487 -0.365 0.000 1.043 232 N HN 0.578 nan 8.380 nan 0.000 0.553 233 M N -1.385 118.222 119.600 0.011 0.000 2.595 233 M HA 0.101 4.581 4.480 -0.001 0.000 0.248 233 M C 2.086 178.403 176.300 0.028 0.000 1.119 233 M CA 0.812 56.138 55.300 0.044 0.000 1.079 233 M CB -0.671 31.909 32.600 -0.033 0.000 1.472 233 M HN 0.268 nan 8.290 nan 0.000 0.501 234 G N 0.630 109.441 108.800 0.019 0.000 2.603 234 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.214 234 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.214 234 G C 0.319 175.238 174.900 0.033 0.000 1.140 234 G CA 0.018 45.125 45.100 0.011 0.000 0.800 234 G HN 0.517 nan 8.290 nan 0.000 0.533 235 D N -0.652 119.792 120.400 0.073 0.000 2.380 235 D HA 0.131 4.770 4.640 -0.001 0.000 0.254 235 D C 1.580 177.943 176.300 0.104 0.000 1.288 235 D CA -0.654 53.404 54.000 0.096 0.000 1.008 235 D CB 0.616 41.490 40.800 0.124 0.000 1.099 235 D HN -0.086 nan 8.370 nan 0.000 0.537 236 R N -1.166 119.397 120.500 0.105 0.000 2.073 236 R HA -0.117 4.223 4.340 -0.001 0.000 0.234 236 R C 2.157 178.497 176.300 0.067 0.000 1.134 236 R CA 1.119 57.263 56.100 0.074 0.000 0.952 236 R CB -0.626 29.717 30.300 0.072 0.000 0.850 236 R HN 0.535 nan 8.270 nan 0.000 0.433 237 F N 0.695 120.619 119.950 -0.044 0.000 2.186 237 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 237 F C 2.145 177.776 175.800 -0.281 0.000 1.090 237 F CA 1.534 59.423 58.000 -0.186 0.000 1.307 237 F CB -0.517 38.307 39.000 -0.293 0.000 1.019 237 F HN 0.032 nan 8.300 nan 0.000 0.489 238 G N -0.290 108.481 108.800 -0.048 0.000 2.446 238 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 238 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 238 G C 1.493 176.312 174.900 -0.136 0.000 1.168 238 G CA 0.736 45.804 45.100 -0.054 0.000 0.771 238 G HN 0.306 nan 8.290 nan 0.000 0.551 239 Q N 0.201 119.944 119.800 -0.094 0.000 2.124 239 Q HA 0.003 4.343 4.340 -0.001 0.000 0.202 239 Q C 2.731 178.638 176.000 -0.155 0.000 0.977 239 Q CA 0.738 56.482 55.803 -0.097 0.000 0.850 239 Q CB -0.307 28.398 28.738 -0.055 0.000 0.901 239 Q HN 0.613 nan 8.270 nan 0.000 0.429 240 I N 0.317 120.746 120.570 -0.236 0.000 2.163 240 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 240 I C 2.449 178.358 176.117 -0.346 0.000 1.085 240 I CA 1.193 62.311 61.300 -0.304 0.000 1.347 240 I CB -0.337 37.415 38.000 -0.412 0.000 1.044 240 I HN 0.174 nan 8.210 nan 0.000 0.408 241 M N 0.098 119.414 119.600 -0.472 0.000 2.108 241 M HA -0.239 4.241 4.480 -0.001 0.000 0.261 241 M C 2.398 178.591 176.300 -0.178 0.000 1.066 241 M CA 2.046 57.139 55.300 -0.345 0.000 1.107 241 M CB -0.473 31.920 32.600 -0.344 0.000 1.356 241 M HN 0.195 nan 8.290 nan 0.000 0.406 242 I N -0.284 120.196 120.570 -0.149 0.000 2.226 242 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 242 I C 2.563 178.638 176.117 -0.070 0.000 1.100 242 I CA 1.050 62.298 61.300 -0.087 0.000 1.374 242 I CB -0.420 37.537 38.000 -0.072 0.000 1.057 242 I HN 0.267 nan 8.210 nan 0.000 0.413 243 E N 0.908 121.055 120.200 -0.088 0.000 2.058 243 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 243 E C 1.896 178.461 176.600 -0.059 0.000 0.997 243 E CA 1.178 57.536 56.400 -0.069 0.000 0.801 243 E CB -0.439 29.214 29.700 -0.078 0.000 0.746 243 E HN 0.505 nan 8.360 nan 0.000 0.450 244 N N 0.628 119.280 118.700 -0.079 0.000 2.223 244 N HA -0.128 4.612 4.740 -0.001 0.000 0.185 244 N C 2.103 177.599 175.510 -0.025 0.000 1.016 244 N CA 0.667 53.683 53.050 -0.057 0.000 0.863 244 N CB -0.240 38.201 38.487 -0.076 0.000 0.983 244 N HN 0.184 nan 8.380 nan 0.000 0.429 245 L N 0.681 121.892 121.223 -0.019 0.000 2.109 245 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 245 L C 2.463 179.342 176.870 0.014 0.000 1.086 245 L CA 0.776 55.624 54.840 0.014 0.000 0.760 245 L CB -0.178 41.899 42.059 0.029 0.000 0.910 245 L HN 0.026 nan 8.230 nan 0.000 0.437 246 R N -0.181 120.318 120.500 -0.002 0.000 2.091 246 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 246 R C 2.388 178.687 176.300 -0.002 0.000 1.136 246 R CA 1.365 57.464 56.100 -0.001 0.000 0.959 246 R CB -0.272 30.021 30.300 -0.011 0.000 0.856 246 R HN 0.291 nan 8.270 nan 0.000 0.437 247 R N -0.065 120.430 120.500 -0.008 0.000 2.152 247 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 247 R C 1.901 178.201 176.300 -0.001 0.000 1.117 247 R CA 0.780 56.876 56.100 -0.007 0.000 0.981 247 R CB -0.109 30.183 30.300 -0.013 0.000 0.870 247 R HN 0.112 nan 8.270 nan 0.000 0.451 248 R N 1.010 121.513 120.500 0.005 0.000 2.356 248 R HA -0.008 4.332 4.340 -0.001 0.000 0.234 248 R C 0.033 176.341 176.300 0.013 0.000 0.929 248 R CA 0.086 56.192 56.100 0.011 0.000 1.084 248 R CB 0.100 30.413 30.300 0.022 0.000 1.105 248 R HN 0.177 nan 8.270 nan 0.000 0.515 249 Q N -0.100 119.706 119.800 0.010 0.000 2.475 249 Q HA -0.241 4.098 4.340 -0.001 0.000 0.280 249 Q C -1.648 174.365 176.000 0.022 0.000 1.234 249 Q CA 0.630 56.440 55.803 0.010 0.000 0.873 249 Q CB -1.579 27.160 28.738 0.002 0.000 1.256 249 Q HN 0.394 nan 8.270 nan 0.000 0.475 250 C N 1.276 120.599 119.300 0.038 0.000 2.301 250 C HA 0.487 4.947 4.460 -0.001 0.000 0.323 250 C C -0.246 174.792 174.990 0.080 0.000 1.265 250 C CA -0.651 58.410 59.018 0.071 0.000 1.503 250 C CB 1.024 28.823 27.740 0.100 0.000 2.195 250 C HN 0.510 nan 8.230 nan 0.000 0.477 251 D N 3.904 124.360 120.400 0.093 0.000 2.177 251 D HA 0.411 5.051 4.640 -0.001 0.000 0.247 251 D C -0.568 175.809 176.300 0.129 0.000 1.063 251 D CA -0.164 53.886 54.000 0.083 0.000 0.867 251 D CB 0.938 41.775 40.800 0.062 0.000 1.168 251 D HN 0.594 nan 8.370 nan 0.000 0.445 252 L N 3.984 125.249 121.223 0.069 0.000 2.314 252 L HA 0.386 4.726 4.340 -0.001 0.000 0.275 252 L C 1.464 178.341 176.870 0.012 0.000 1.068 252 L CA -0.697 54.159 54.840 0.026 0.000 0.894 252 L CB 1.014 43.045 42.059 -0.046 0.000 1.275 252 L HN 0.592 nan 8.230 nan 0.000 0.432 253 A N 2.636 125.485 122.820 0.049 0.000 1.978 253 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 253 A C 1.853 179.439 177.584 0.003 0.000 1.170 253 A CA 1.860 53.919 52.037 0.037 0.000 0.636 253 A CB -0.317 18.724 19.000 0.070 0.000 0.810 253 A HN 0.772 nan 8.150 nan 0.000 0.448 254 G N -1.388 107.397 108.800 -0.026 0.000 3.434 254 G HA2 0.282 4.242 3.960 -0.001 0.000 0.258 254 G HA3 0.282 4.242 3.960 -0.001 0.000 0.258 254 G C 0.985 175.847 174.900 -0.063 0.000 1.128 254 G CA 0.607 45.681 45.100 -0.043 0.000 0.792 254 G HN 0.323 nan 8.290 nan 0.000 0.539 255 V N 0.249 120.125 119.914 -0.062 0.000 2.568 255 V HA -0.163 3.956 4.120 -0.001 0.000 0.253 255 V C 2.430 178.488 176.094 -0.060 0.000 1.072 255 V CA 2.436 64.694 62.300 -0.071 0.000 1.084 255 V CB -0.120 31.667 31.823 -0.060 0.000 0.676 255 V HN 0.577 nan 8.190 nan 0.000 0.469 256 E N -0.420 119.753 120.200 -0.045 0.000 2.118 256 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 256 E C 2.076 178.649 176.600 -0.046 0.000 0.992 256 E CA 1.884 58.260 56.400 -0.039 0.000 0.804 256 E CB -0.257 29.425 29.700 -0.029 0.000 0.741 256 E HN 0.646 nan 8.360 nan 0.000 0.458 257 T N -0.150 114.373 114.554 -0.052 0.000 3.035 257 T HA -0.065 4.284 4.350 -0.001 0.000 0.268 257 T C 1.482 176.139 174.700 -0.072 0.000 1.109 257 T CA 0.513 62.578 62.100 -0.058 0.000 1.119 257 T CB -0.073 68.761 68.868 -0.056 0.000 0.900 257 T HN 0.258 nan 8.240 nan 0.000 0.503 258 C N 1.940 121.191 119.300 -0.082 0.000 2.524 258 C HA 0.261 4.721 4.460 -0.001 0.000 0.301 258 C C 2.346 177.283 174.990 -0.088 0.000 1.296 258 C CA -0.929 58.029 59.018 -0.101 0.000 1.683 258 C CB -1.502 26.163 27.740 -0.126 0.000 1.764 258 C HN 0.555 nan 8.230 nan 0.000 0.597 259 K N 2.152 122.511 120.400 -0.069 0.000 2.063 259 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 259 K C 0.870 177.429 176.600 -0.068 0.000 1.048 259 K CA 1.760 58.013 56.287 -0.058 0.000 0.928 259 K CB 0.159 32.632 32.500 -0.046 0.000 0.713 259 K HN 0.662 nan 8.250 nan 0.000 0.442 260 S N -2.658 112.997 115.700 -0.076 0.000 2.611 260 S HA 0.190 4.660 4.470 -0.001 0.000 0.268 260 S C 0.605 175.155 174.600 -0.083 0.000 1.156 260 S CA -0.975 57.177 58.200 -0.081 0.000 0.817 260 S CB 0.506 63.667 63.200 -0.064 0.000 1.122 260 S HN 0.062 nan 8.310 nan 0.000 0.466 261 L N 0.911 122.085 121.223 -0.083 0.000 2.127 261 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 261 L C 2.491 179.317 176.870 -0.072 0.000 1.089 261 L CA 1.333 56.127 54.840 -0.078 0.000 0.757 261 L CB -0.545 41.472 42.059 -0.069 0.000 0.899 261 L HN 0.690 nan 8.230 nan 0.000 0.434 262 E N 0.060 120.222 120.200 -0.063 0.000 2.072 262 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 262 E C 2.437 179.004 176.600 -0.056 0.000 0.985 262 E CA 1.664 58.030 56.400 -0.056 0.000 0.801 262 E CB -0.323 29.350 29.700 -0.046 0.000 0.750 262 E HN 0.567 nan 8.360 nan 0.000 0.452 263 S N 0.844 116.510 115.700 -0.056 0.000 2.402 263 S HA -0.125 4.345 4.470 -0.001 0.000 0.229 263 S C 1.872 176.435 174.600 -0.062 0.000 1.021 263 S CA 0.659 58.826 58.200 -0.054 0.000 0.974 263 S CB -0.092 63.077 63.200 -0.052 0.000 0.800 263 S HN 0.085 nan 8.310 nan 0.000 0.484 264 Q N 1.578 121.335 119.800 -0.072 0.000 2.050 264 Q HA 0.009 4.349 4.340 -0.001 0.000 0.202 264 Q C 2.188 178.137 176.000 -0.086 0.000 0.980 264 Q CA 1.391 57.147 55.803 -0.079 0.000 0.840 264 Q CB -0.329 28.359 28.738 -0.083 0.000 0.898 264 Q HN 0.673 nan 8.270 nan 0.000 0.424 265 K N 0.500 120.848 120.400 -0.086 0.000 2.057 265 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 265 K C 2.031 178.591 176.600 -0.068 0.000 1.050 265 K CA 0.712 56.943 56.287 -0.093 0.000 0.935 265 K CB -0.007 32.435 32.500 -0.098 0.000 0.715 265 K HN 0.105 nan 8.250 nan 0.000 0.439 266 E N 1.749 121.916 120.200 -0.054 0.000 2.085 266 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 266 E C 2.034 178.615 176.600 -0.030 0.000 0.994 266 E CA 1.185 57.564 56.400 -0.036 0.000 0.801 266 E CB -0.013 29.667 29.700 -0.034 0.000 0.743 266 E HN 0.188 nan 8.360 nan 0.000 0.453 267 R N 0.487 120.960 120.500 -0.045 0.000 2.127 267 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 267 R C 2.541 178.815 176.300 -0.042 0.000 1.134 267 R CA 1.158 57.230 56.100 -0.046 0.000 0.975 267 R CB -0.290 29.971 30.300 -0.065 0.000 0.865 267 R HN 0.214 nan 8.270 nan 0.000 0.447 268 L N 0.462 121.646 121.223 -0.065 0.000 2.023 268 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 268 L C 2.557 179.501 176.870 0.125 0.000 1.073 268 L CA 0.943 55.751 54.840 -0.054 0.000 0.745 268 L CB -0.418 41.538 42.059 -0.172 0.000 0.900 268 L HN 0.174 nan 8.230 nan 0.000 0.435 269 L N -0.204 121.058 121.223 0.064 0.000 2.083 269 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 269 L C 2.703 179.609 176.870 0.061 0.000 1.083 269 L CA 1.465 56.350 54.840 0.076 0.000 0.752 269 L CB -0.564 41.510 42.059 0.025 0.000 0.899 269 L HN 0.402 nan 8.230 nan 0.000 0.433 270 S N -1.613 114.111 115.700 0.039 0.000 2.561 270 S HA -0.011 4.459 4.470 -0.001 0.000 0.225 270 S C 1.124 175.743 174.600 0.031 0.000 0.977 270 S CA 0.286 58.500 58.200 0.023 0.000 0.926 270 S CB -0.178 63.026 63.200 0.007 0.000 0.769 270 S HN 0.411 nan 8.310 nan 0.000 0.533 271 N N 0.853 119.597 118.700 0.073 0.000 2.467 271 N HA 0.305 5.044 4.740 -0.001 0.000 0.278 271 N C 0.803 176.338 175.510 0.041 0.000 1.306 271 N CA 0.553 53.648 53.050 0.075 0.000 0.905 271 N CB 0.959 39.505 38.487 0.099 0.000 1.236 271 N HN 0.597 nan 8.380 nan 0.000 0.509 272 G N 0.052 108.832 108.800 -0.034 0.000 2.195 272 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.224 272 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.224 272 G C -0.409 174.286 174.900 -0.340 0.000 0.990 272 G CA -0.556 44.413 45.100 -0.218 0.000 0.639 272 G HN 0.273 nan 8.290 nan 0.000 0.514 273 W N 1.083 122.363 121.300 -0.034 0.000 2.316 273 W HA 0.691 5.351 4.660 -0.001 0.000 0.321 273 W C 1.266 177.774 176.519 -0.018 0.000 1.203 273 W CA -0.326 57.008 57.345 -0.019 0.000 1.214 273 W CB 0.790 30.233 29.460 -0.028 0.000 1.169 273 W HN 0.134 nan 8.180 nan 0.000 0.561 274 E N 0.331 120.652 120.200 0.201 0.000 2.190 274 E HA -0.033 4.317 4.350 -0.001 0.000 0.191 274 E C 0.679 177.341 176.600 0.103 0.000 0.978 274 E CA 0.800 57.264 56.400 0.107 0.000 0.839 274 E CB 0.310 30.054 29.700 0.073 0.000 0.787 274 E HN 0.410 nan 8.360 nan 0.000 0.473 275 T N -1.791 112.846 114.554 0.138 0.000 2.907 275 T HA 0.766 5.115 4.350 -0.001 0.000 0.292 275 T C -0.840 173.858 174.700 -0.003 0.000 1.043 275 T CA -0.990 61.141 62.100 0.051 0.000 1.003 275 T CB 2.241 71.135 68.868 0.043 0.000 1.084 275 T HN -0.002 nan 8.240 nan 0.000 0.483 276 A N 1.640 124.396 122.820 -0.107 0.000 2.429 276 A HA 0.737 5.057 4.320 -0.001 0.000 0.289 276 A C -0.456 176.922 177.584 -0.343 0.000 1.043 276 A CA -0.777 51.134 52.037 -0.209 0.000 0.722 276 A CB 1.502 20.422 19.000 -0.133 0.000 1.243 276 A HN 0.841 nan 8.150 nan 0.000 0.415 277 S N 0.271 115.588 115.700 -0.637 0.000 2.536 277 S HA 0.922 5.391 4.470 -0.001 0.000 0.298 277 S C -0.283 173.889 174.600 -0.713 0.000 1.083 277 S CA -0.050 57.650 58.200 -0.834 0.000 0.995 277 S CB 1.828 64.093 63.200 -1.558 0.000 1.058 277 S HN 1.883 nan 8.310 nan 0.000 0.488 278 A N 1.500 124.090 122.820 -0.382 0.000 2.520 278 A HA 0.839 5.158 4.320 -0.001 0.000 0.298 278 A C -1.478 176.101 177.584 -0.008 0.000 1.051 278 A CA -0.701 51.257 52.037 -0.131 0.000 0.690 278 A CB 1.559 20.498 19.000 -0.102 0.000 1.281 278 A HN 0.779 nan 8.150 nan 0.000 0.402 279 V N 2.115 122.072 119.914 0.073 0.000 2.841 279 V HA 0.614 4.734 4.120 -0.001 0.000 0.310 279 V C -1.131 174.956 176.094 -0.013 0.000 1.090 279 V CA -0.430 61.896 62.300 0.044 0.000 0.930 279 V CB 2.085 33.925 31.823 0.028 0.000 1.014 279 V HN 1.218 nan 8.190 nan 0.000 0.425 280 D N 5.531 125.918 120.400 -0.022 0.000 2.358 280 D HA 0.146 4.786 4.640 -0.001 0.000 0.244 280 D C 0.870 177.163 176.300 -0.012 0.000 1.163 280 D CA -0.424 53.556 54.000 -0.033 0.000 0.945 280 D CB 0.736 41.504 40.800 -0.054 0.000 1.152 280 D HN 0.339 nan 8.370 nan 0.000 0.451 281 M N 0.571 120.185 119.600 0.024 0.000 2.476 281 M HA 0.007 4.487 4.480 -0.001 0.000 0.262 281 M C 1.571 177.922 176.300 0.086 0.000 1.079 281 M CA 0.786 56.125 55.300 0.065 0.000 1.104 281 M CB -0.911 31.770 32.600 0.134 0.000 1.409 281 M HN 0.620 nan 8.290 nan 0.000 0.467 282 M N 0.543 120.177 119.600 0.057 0.000 2.156 282 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 282 M C 2.003 178.376 176.300 0.123 0.000 1.067 282 M CA 1.719 57.060 55.300 0.069 0.000 1.131 282 M CB -0.412 32.197 32.600 0.014 0.000 1.368 282 M HN 0.317 nan 8.290 nan 0.000 0.416 283 E N -0.202 120.047 120.200 0.082 0.000 2.051 283 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 283 E C 2.094 178.773 176.600 0.131 0.000 0.991 283 E CA 1.642 58.105 56.400 0.105 0.000 0.799 283 E CB -0.401 29.354 29.700 0.090 0.000 0.748 283 E HN 0.587 nan 8.360 nan 0.000 0.449 284 L N 0.135 121.382 121.223 0.040 0.000 1.990 284 L HA -0.248 4.092 4.340 -0.001 0.000 0.213 284 L C 2.482 179.436 176.870 0.140 0.000 1.072 284 L CA 1.982 56.811 54.840 -0.018 0.000 0.755 284 L CB -0.485 41.440 42.059 -0.223 0.000 0.889 284 L HN 0.296 nan 8.230 nan 0.000 0.432 285 Y N 0.774 121.099 120.300 0.042 0.000 2.128 285 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 285 Y C 2.406 178.356 175.900 0.084 0.000 1.154 285 Y CA 2.197 60.341 58.100 0.073 0.000 1.149 285 Y CB -0.234 38.272 38.460 0.077 0.000 0.976 285 Y HN 0.348 nan 8.280 nan 0.000 0.505 286 N N 0.282 119.140 118.700 0.263 0.000 2.364 286 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 286 N C 1.251 176.822 175.510 0.102 0.000 1.022 286 N CA 1.304 54.457 53.050 0.171 0.000 0.883 286 N CB -0.245 38.341 38.487 0.165 0.000 0.965 286 N HN 0.469 nan 8.380 nan 0.000 0.438 287 R N -0.106 120.473 120.500 0.132 0.000 2.334 287 R HA 0.247 4.587 4.340 -0.001 0.000 0.216 287 R C 0.151 176.511 176.300 0.101 0.000 0.905 287 R CA -0.259 55.925 56.100 0.140 0.000 1.064 287 R CB 0.287 30.735 30.300 0.246 0.000 1.046 287 R HN 0.112 nan 8.270 nan 0.000 0.508 288 L N 2.608 123.846 121.223 0.026 0.000 2.506 288 L HA 0.067 4.406 4.340 -0.001 0.000 0.281 288 L C -1.857 174.997 176.870 -0.027 0.000 1.228 288 L CA -1.582 53.234 54.840 -0.040 0.000 0.850 288 L CB -0.016 41.934 42.059 -0.183 0.000 1.110 288 L HN -0.204 nan 8.230 nan 0.000 0.496 289 P HA -0.013 nan 4.420 nan 0.000 0.262 289 P C 0.265 177.554 177.300 -0.017 0.000 1.182 289 P CA 0.067 63.173 63.100 0.010 0.000 0.761 289 P CB 0.444 32.171 31.700 0.045 0.000 0.795 290 R N 3.233 123.727 120.500 -0.010 0.000 2.117 290 R HA -0.234 4.106 4.340 -0.001 0.000 0.243 290 R C 1.879 178.165 176.300 -0.023 0.000 1.143 290 R CA 2.003 58.092 56.100 -0.018 0.000 0.968 290 R CB -0.657 29.639 30.300 -0.005 0.000 0.863 290 R HN 0.586 nan 8.270 nan 0.000 0.444 291 A N 0.805 123.619 122.820 -0.010 0.000 1.902 291 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 291 A C 1.925 179.496 177.584 -0.021 0.000 1.181 291 A CA 1.358 53.389 52.037 -0.009 0.000 0.623 291 A CB -0.307 18.697 19.000 0.007 0.000 0.818 291 A HN 0.276 nan 8.150 nan 0.000 0.443 292 E N -0.252 119.939 120.200 -0.014 0.000 2.072 292 E HA -0.077 4.272 4.350 -0.001 0.000 0.190 292 E C 2.262 178.798 176.600 -0.108 0.000 0.982 292 E CA 1.105 57.493 56.400 -0.019 0.000 0.803 292 E CB -0.570 29.162 29.700 0.053 0.000 0.755 292 E HN 0.353 nan 8.360 nan 0.000 0.453 293 V N 1.977 121.823 119.914 -0.114 0.000 2.255 293 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 293 V C 2.630 178.661 176.094 -0.105 0.000 1.051 293 V CA 2.282 64.485 62.300 -0.162 0.000 1.018 293 V CB -0.792 30.928 31.823 -0.173 0.000 0.641 293 V HN 0.351 nan 8.190 nan 0.000 0.445 294 S N 0.250 115.908 115.700 -0.069 0.000 2.383 294 S HA -0.261 4.208 4.470 -0.001 0.000 0.227 294 S C 2.071 176.630 174.600 -0.069 0.000 1.026 294 S CA 1.598 59.771 58.200 -0.046 0.000 0.981 294 S CB -0.532 62.651 63.200 -0.028 0.000 0.818 294 S HN 0.576 nan 8.310 nan 0.000 0.472 295 R N 1.469 121.911 120.500 -0.095 0.000 2.070 295 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 295 R C 2.480 178.663 176.300 -0.196 0.000 1.138 295 R CA 2.013 58.037 56.100 -0.126 0.000 0.936 295 R CB -0.645 29.586 30.300 -0.116 0.000 0.839 295 R HN 0.663 nan 8.270 nan 0.000 0.429 296 I N -0.902 119.505 120.570 -0.271 0.000 2.439 296 I HA -0.081 4.089 4.170 -0.001 0.000 0.251 296 I C 1.548 177.566 176.117 -0.166 0.000 1.139 296 I CA 1.433 62.516 61.300 -0.361 0.000 1.438 296 I CB -0.383 37.282 38.000 -0.558 0.000 1.085 296 I HN 0.138 nan 8.210 nan 0.000 0.427 297 E N 1.339 121.508 120.200 -0.052 0.000 2.204 297 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 297 E C 2.245 178.860 176.600 0.026 0.000 0.989 297 E CA 1.417 57.848 56.400 0.050 0.000 0.824 297 E CB -0.165 29.587 29.700 0.086 0.000 0.756 297 E HN 0.783 nan 8.360 nan 0.000 0.477 298 S N 0.351 116.029 115.700 -0.036 0.000 2.522 298 S HA -0.003 4.467 4.470 -0.001 0.000 0.227 298 S C 1.923 176.485 174.600 -0.063 0.000 0.986 298 S CA 0.216 58.396 58.200 -0.033 0.000 0.929 298 S CB -0.190 62.979 63.200 -0.051 0.000 0.769 298 S HN 0.163 nan 8.310 nan 0.000 0.529 299 L N 0.374 121.511 121.223 -0.143 0.000 2.156 299 L HA 0.241 4.580 4.340 -0.001 0.000 0.208 299 L C 0.759 177.586 176.870 -0.072 0.000 1.095 299 L CA 0.933 55.649 54.840 -0.206 0.000 0.770 299 L CB -0.175 41.567 42.059 -0.528 0.000 0.914 299 L HN 0.367 nan 8.230 nan 0.000 0.439 300 E N -0.938 119.279 120.200 0.030 0.000 2.308 300 E HA 0.226 4.575 4.350 -0.001 0.000 0.275 300 E C -1.498 175.216 176.600 0.190 0.000 0.890 300 E CA -0.621 55.856 56.400 0.129 0.000 0.754 300 E CB 2.437 32.251 29.700 0.189 0.000 1.207 300 E HN -0.071 nan 8.360 nan 0.000 0.426 301 F N 3.729 123.707 119.950 0.046 0.000 2.438 301 F HA 0.325 4.852 4.527 -0.001 0.000 0.356 301 F C -0.944 174.892 175.800 0.059 0.000 1.099 301 F CA -0.714 57.313 58.000 0.044 0.000 1.185 301 F CB 0.422 39.440 39.000 0.030 0.000 1.115 301 F HN 0.274 nan 8.300 nan 0.000 0.526 302 L N 7.360 128.254 121.223 -0.549 0.000 2.342 302 L HA 0.264 4.603 4.340 -0.001 0.000 0.276 302 L C 0.306 176.672 176.870 -0.840 0.000 0.997 302 L CA -0.184 54.319 54.840 -0.561 0.000 0.838 302 L CB 0.952 42.901 42.059 -0.184 0.000 1.224 302 L HN 0.729 nan 8.230 nan 0.000 0.416 303 D N 2.019 121.858 120.400 -0.935 0.000 2.183 303 D HA -0.099 4.541 4.640 -0.001 0.000 0.203 303 D C 0.012 176.192 176.300 -0.200 0.000 0.969 303 D CA 0.922 54.584 54.000 -0.563 0.000 0.842 303 D CB 0.573 41.205 40.800 -0.280 0.000 0.957 303 D HN 0.531 nan 8.370 nan 0.000 0.484 304 E N -0.377 119.720 120.200 -0.172 0.000 2.199 304 E HA 0.209 4.559 4.350 -0.001 0.000 0.265 304 E C 0.326 176.879 176.600 -0.078 0.000 0.882 304 E CA -0.355 55.994 56.400 -0.085 0.000 0.759 304 E CB 1.033 30.699 29.700 -0.058 0.000 1.148 304 E HN -0.189 nan 8.360 nan 0.000 0.412 305 M N 2.478 122.047 119.600 -0.052 0.000 2.541 305 M HA 0.076 4.556 4.480 -0.001 0.000 0.252 305 M C 1.033 177.296 176.300 -0.063 0.000 1.125 305 M CA 0.469 55.738 55.300 -0.052 0.000 1.091 305 M CB -0.282 32.304 32.600 -0.025 0.000 1.420 305 M HN 0.562 nan 8.290 nan 0.000 0.486 306 E N 1.277 121.444 120.200 -0.055 0.000 2.106 306 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 306 E C 1.932 178.472 176.600 -0.100 0.000 0.984 306 E CA 0.884 57.244 56.400 -0.068 0.000 0.806 306 E CB -0.284 29.386 29.700 -0.049 0.000 0.750 306 E HN 0.391 nan 8.360 nan 0.000 0.458 307 L N 0.045 121.222 121.223 -0.077 0.000 2.141 307 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 307 L C 2.183 178.997 176.870 -0.094 0.000 1.094 307 L CA 1.007 55.801 54.840 -0.077 0.000 0.763 307 L CB -0.293 41.760 42.059 -0.010 0.000 0.908 307 L HN 0.292 nan 8.230 nan 0.000 0.437 308 L N 0.548 121.717 121.223 -0.090 0.000 2.017 308 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 308 L C 2.423 179.208 176.870 -0.141 0.000 1.073 308 L CA 2.181 56.951 54.840 -0.117 0.000 0.745 308 L CB -0.524 41.443 42.059 -0.154 0.000 0.894 308 L HN 0.276 nan 8.230 nan 0.000 0.432 309 E N -1.044 119.074 120.200 -0.137 0.000 2.077 309 E HA -0.296 4.054 4.350 -0.001 0.000 0.193 309 E C 2.223 178.742 176.600 -0.134 0.000 0.989 309 E CA 1.433 57.761 56.400 -0.120 0.000 0.800 309 E CB -0.198 29.447 29.700 -0.092 0.000 0.746 309 E HN 0.520 nan 8.360 nan 0.000 0.452 310 Q N 0.150 119.810 119.800 -0.233 0.000 2.050 310 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 310 Q C 2.162 177.977 176.000 -0.308 0.000 0.980 310 Q CA 1.540 57.077 55.803 -0.443 0.000 0.840 310 Q CB -0.307 27.877 28.738 -0.923 0.000 0.898 310 Q HN 0.414 nan 8.270 nan 0.000 0.424 311 L N -0.793 120.326 121.223 -0.174 0.000 2.017 311 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 311 L C 2.290 179.309 176.870 0.248 0.000 1.073 311 L CA 0.992 55.921 54.840 0.149 0.000 0.745 311 L CB -0.344 41.821 42.059 0.177 0.000 0.894 311 L HN 0.350 nan 8.230 nan 0.000 0.432 312 M N -0.921 118.736 119.600 0.096 0.000 2.213 312 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 312 M C 2.110 178.461 176.300 0.085 0.000 1.062 312 M CA 1.393 56.748 55.300 0.092 0.000 1.105 312 M CB -0.913 31.666 32.600 -0.034 0.000 1.385 312 M HN 0.200 nan 8.290 nan 0.000 0.417 313 R N -0.408 120.107 120.500 0.026 0.000 2.328 313 R HA -0.077 4.263 4.340 -0.001 0.000 0.207 313 R C 0.537 176.692 176.300 -0.242 0.000 1.056 313 R CA 0.845 56.890 56.100 -0.091 0.000 1.016 313 R CB -0.684 29.531 30.300 -0.143 0.000 0.872 313 R HN 0.543 nan 8.270 nan 0.000 0.471 314 H N -1.825 117.234 119.070 -0.019 0.000 2.505 314 H HA 0.246 4.802 4.556 -0.001 0.000 0.286 314 H C -0.799 174.274 175.328 -0.426 0.000 1.072 314 H CA -0.000 55.965 56.048 -0.138 0.000 1.141 314 H CB 0.192 29.929 29.762 -0.043 0.000 1.550 314 H HN 0.000 nan 8.280 nan 0.000 0.547 315 Y N -0.352 119.914 120.300 -0.056 0.000 2.545 315 Y HA 0.458 5.008 4.550 -0.001 0.000 0.348 315 Y C -0.077 175.672 175.900 -0.252 0.000 1.002 315 Y CA -1.404 56.566 58.100 -0.217 0.000 1.039 315 Y CB 1.551 39.881 38.460 -0.218 0.000 1.271 315 Y HN 0.174 nan 8.280 nan 0.000 0.467 316 C N 1.306 120.463 119.300 -0.238 0.000 2.994 316 C HA 0.882 5.342 4.460 -0.001 0.000 0.304 316 C C -1.582 173.315 174.990 -0.155 0.000 1.273 316 C CA -1.150 57.775 59.018 -0.155 0.000 1.537 316 C CB 1.123 28.790 27.740 -0.122 0.000 2.001 316 C HN 0.828 nan 8.230 nan 0.000 0.471 317 L N 2.181 123.419 121.223 0.025 0.000 2.349 317 L HA 0.784 5.123 4.340 -0.001 0.000 0.278 317 L C -0.511 176.519 176.870 0.268 0.000 0.996 317 L CA 0.022 54.961 54.840 0.164 0.000 0.825 317 L CB 0.806 42.953 42.059 0.147 0.000 1.243 317 L HN 1.073 nan 8.230 nan 0.000 0.412 318 C N 3.779 123.240 119.300 0.267 0.000 2.561 318 C HA 0.866 5.326 4.460 -0.001 0.000 0.319 318 C C -1.070 174.168 174.990 0.412 0.000 1.198 318 C CA -0.871 58.291 59.018 0.241 0.000 1.665 318 C CB 0.684 28.451 27.740 0.046 0.000 2.258 318 C HN 0.978 nan 8.230 nan 0.000 0.493 319 W N 0.585 121.878 121.300 -0.011 0.000 3.256 319 W HA 0.775 5.435 4.660 -0.001 0.000 0.324 319 W C -0.884 175.602 176.519 -0.054 0.000 1.196 319 W CA -0.768 56.557 57.345 -0.033 0.000 1.206 319 W CB 0.859 30.315 29.460 -0.006 0.000 1.385 319 W HN 0.899 nan 8.180 nan 0.000 0.522 320 A N 2.286 125.083 122.820 -0.039 0.000 2.401 320 A HA 0.930 5.250 4.320 -0.001 0.000 0.310 320 A C -0.418 177.220 177.584 0.090 0.000 1.075 320 A CA -0.387 51.579 52.037 -0.118 0.000 0.746 320 A CB 1.716 20.466 19.000 -0.415 0.000 1.277 320 A HN 1.078 nan 8.150 nan 0.000 0.425 321 T N -0.916 113.828 114.554 0.317 0.000 2.901 321 T HA 0.835 5.185 4.350 -0.001 0.000 0.293 321 T C -0.819 174.190 174.700 0.516 0.000 1.084 321 T CA -0.732 61.646 62.100 0.464 0.000 1.008 321 T CB 1.738 70.795 68.868 0.315 0.000 1.170 321 T HN 1.105 nan 8.240 nan 0.000 0.509 322 K N -0.450 120.178 120.400 0.380 0.000 2.546 322 K HA 0.617 4.936 4.320 -0.001 0.000 0.264 322 K C 0.562 177.224 176.600 0.103 0.000 0.937 322 K CA -0.759 55.614 56.287 0.144 0.000 0.833 322 K CB 1.176 33.627 32.500 -0.081 0.000 1.378 322 K HN 1.414 nan 8.250 nan 0.000 0.432 323 G N 0.832 109.665 108.800 0.055 0.000 2.233 323 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.270 323 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.270 323 G C 0.615 175.558 174.900 0.072 0.000 1.011 323 G CA 0.573 45.701 45.100 0.048 0.000 0.762 323 G HN 0.985 nan 8.290 nan 0.000 0.511 324 G N -0.602 108.256 108.800 0.097 0.000 3.042 324 G HA2 0.108 4.067 3.960 -0.001 0.000 0.212 324 G HA3 0.108 4.067 3.960 -0.001 0.000 0.212 324 G C 1.328 176.271 174.900 0.071 0.000 1.166 324 G CA 0.839 46.001 45.100 0.103 0.000 0.767 324 G HN 0.413 nan 8.290 nan 0.000 0.546 325 N N 1.493 120.227 118.700 0.056 0.000 2.104 325 N HA -0.124 4.616 4.740 -0.001 0.000 0.190 325 N C 2.149 177.678 175.510 0.032 0.000 1.024 325 N CA 1.352 54.428 53.050 0.043 0.000 0.853 325 N CB -0.226 38.282 38.487 0.035 0.000 1.008 325 N HN 0.701 nan 8.380 nan 0.000 0.424 326 E N 0.995 121.211 120.200 0.027 0.000 2.077 326 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 326 E C 1.672 178.279 176.600 0.012 0.000 0.989 326 E CA 0.909 57.319 56.400 0.018 0.000 0.800 326 E CB -0.326 29.384 29.700 0.017 0.000 0.746 326 E HN 0.321 nan 8.360 nan 0.000 0.452 327 L N 0.029 121.259 121.223 0.013 0.000 2.492 327 L HA 0.151 4.491 4.340 -0.001 0.000 0.223 327 L C 1.449 178.320 176.870 0.001 0.000 1.132 327 L CA 0.514 55.349 54.840 -0.007 0.000 0.850 327 L CB -0.061 41.983 42.059 -0.026 0.000 0.966 327 L HN 0.491 nan 8.230 nan 0.000 0.454 328 G N 0.088 108.904 108.800 0.026 0.000 2.198 328 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.257 328 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.257 328 G C 0.759 175.699 174.900 0.066 0.000 1.042 328 G CA 0.255 45.378 45.100 0.039 0.000 0.791 328 G HN 0.297 nan 8.290 nan 0.000 0.502 329 L N -0.250 121.028 121.223 0.092 0.000 2.141 329 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 329 L C 2.946 179.929 176.870 0.188 0.000 1.094 329 L CA 2.100 57.033 54.840 0.155 0.000 0.763 329 L CB -0.426 41.757 42.059 0.206 0.000 0.908 329 L HN 0.644 nan 8.230 nan 0.000 0.437 330 K N 0.427 120.917 120.400 0.150 0.000 2.360 330 K HA -0.161 4.159 4.320 -0.001 0.000 0.201 330 K C 1.336 178.027 176.600 0.150 0.000 1.046 330 K CA 1.291 57.665 56.287 0.146 0.000 0.945 330 K CB -0.130 32.429 32.500 0.098 0.000 0.750 330 K HN 0.381 nan 8.250 nan 0.000 0.464 331 E N 0.834 121.112 120.200 0.129 0.000 2.442 331 E HA 0.114 4.464 4.350 -0.001 0.000 0.195 331 E C 0.085 176.764 176.600 0.131 0.000 1.030 331 E CA -0.222 56.244 56.400 0.110 0.000 0.869 331 E CB 0.100 29.840 29.700 0.067 0.000 0.857 331 E HN 0.314 nan 8.360 nan 0.000 0.505 332 I N 1.453 122.128 120.570 0.175 0.000 2.710 332 I HA -0.049 4.121 4.170 -0.001 0.000 0.286 332 I C 0.601 176.839 176.117 0.201 0.000 1.181 332 I CA 0.743 62.128 61.300 0.141 0.000 1.430 332 I CB 0.786 38.872 38.000 0.144 0.000 1.367 332 I HN -0.065 nan 8.210 nan 0.000 0.577 333 T N 4.595 119.145 114.554 -0.007 0.000 2.778 333 T HA 0.482 4.831 4.350 -0.001 0.000 0.293 333 T C -0.717 173.776 174.700 -0.344 0.000 1.144 333 T CA -0.558 61.479 62.100 -0.105 0.000 1.010 333 T CB 0.944 69.793 68.868 -0.033 0.000 1.325 333 T HN 0.364 nan 8.240 nan 0.000 0.515 334 Y N 0.000 120.097 120.300 -0.338 0.000 2.660 334 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 334 Y CA 0.000 57.924 58.100 -0.294 0.000 1.940 334 Y CB 0.000 38.287 38.460 -0.288 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758