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_C 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 3.584 3.960 -0.626 0.000 0.244 25 G C 0.000 174.848 174.900 -0.087 0.000 0.946 25 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 26 V N 1.551 121.398 119.914 -0.112 0.000 2.488 26 V HA 0.039 3.784 4.120 -0.626 0.000 0.246 26 V C 2.747 178.732 176.094 -0.182 0.000 1.046 26 V CA 2.022 64.198 62.300 -0.205 0.000 1.053 26 V CB -0.383 31.406 31.823 -0.057 0.000 0.679 26 V HN 0.274 nan 8.190 nan 0.000 0.458 27 R N 0.239 120.658 120.500 -0.135 0.000 2.148 27 R HA -0.064 3.900 4.340 -0.626 0.000 0.227 27 R C 2.333 178.601 176.300 -0.054 0.000 1.103 27 R CA 1.145 57.195 56.100 -0.084 0.000 0.983 27 R CB -0.615 29.588 30.300 -0.163 0.000 0.874 27 R HN 0.577 nan 8.270 nan 0.000 0.451 28 G N 0.419 109.178 108.800 -0.068 0.000 2.535 28 G HA2 -0.256 3.328 3.960 -0.626 0.000 0.218 28 G HA3 -0.256 3.328 3.960 -0.626 0.000 0.218 28 G C 1.450 176.336 174.900 -0.023 0.000 1.122 28 G CA 1.266 46.345 45.100 -0.034 0.000 0.769 28 G HN 0.434 nan 8.290 nan 0.000 0.549 29 T N -2.285 112.226 114.554 -0.073 0.000 2.904 29 T HA -0.196 3.778 4.350 -0.626 0.000 0.267 29 T C 2.387 177.110 174.700 0.039 0.000 1.059 29 T CA 1.230 63.303 62.100 -0.045 0.000 1.137 29 T CB -0.847 67.869 68.868 -0.255 0.000 0.879 29 T HN 0.218 nan 8.240 nan 0.000 0.467 30 C N 1.735 121.055 119.300 0.034 0.000 2.393 30 C HA -0.105 3.979 4.460 -0.626 0.000 0.276 30 C C 2.772 177.807 174.990 0.076 0.000 1.215 30 C CA 1.662 60.721 59.018 0.070 0.000 1.743 30 C CB -1.311 26.471 27.740 0.071 0.000 2.044 30 C HN 0.775 nan 8.230 nan 0.000 0.464 31 E N -0.025 120.212 120.200 0.061 0.000 2.077 31 E HA -0.275 3.699 4.350 -0.626 0.000 0.193 31 E C 1.726 178.362 176.600 0.060 0.000 0.989 31 E CA 1.964 58.400 56.400 0.061 0.000 0.800 31 E CB -0.378 29.350 29.700 0.047 0.000 0.746 31 E HN 0.780 nan 8.360 nan 0.000 0.452 32 D N -0.179 120.259 120.400 0.065 0.000 2.097 32 D HA -0.148 4.116 4.640 -0.626 0.000 0.195 32 D C 1.875 178.232 176.300 0.095 0.000 0.989 32 D CA 1.856 55.902 54.000 0.075 0.000 0.827 32 D CB -0.185 40.675 40.800 0.100 0.000 0.966 32 D HN 0.267 nan 8.370 nan 0.000 0.456 33 A N -0.217 122.692 122.820 0.148 0.000 1.883 33 A HA -0.175 3.769 4.320 -0.626 0.000 0.217 33 A C 2.394 180.034 177.584 0.094 0.000 1.186 33 A CA 2.254 54.410 52.037 0.198 0.000 0.624 33 A CB -0.823 18.321 19.000 0.240 0.000 0.822 33 A HN 0.289 nan 8.150 nan 0.000 0.444 34 S N -0.225 115.529 115.700 0.091 0.000 2.368 34 S HA -0.060 4.034 4.470 -0.626 0.000 0.224 34 S C 1.837 176.465 174.600 0.046 0.000 1.029 34 S CA 1.315 59.567 58.200 0.087 0.000 0.988 34 S CB -0.446 62.817 63.200 0.106 0.000 0.838 34 S HN 0.478 nan 8.310 nan 0.000 0.462 35 L N 0.745 121.983 121.223 0.025 0.000 2.017 35 L HA -0.182 3.782 4.340 -0.626 0.000 0.208 35 L C 2.606 179.451 176.870 -0.043 0.000 1.073 35 L CA 1.078 55.919 54.840 0.003 0.000 0.745 35 L CB -0.624 41.432 42.059 -0.006 0.000 0.894 35 L HN 0.405 nan 8.230 nan 0.000 0.432 36 C N -0.336 118.874 119.300 -0.149 0.000 2.429 36 C HA -0.151 3.933 4.460 -0.626 0.000 0.277 36 C C 2.780 177.566 174.990 -0.339 0.000 1.262 36 C CA 0.669 59.479 59.018 -0.346 0.000 1.733 36 C CB -0.707 26.562 27.740 -0.784 0.000 2.010 36 C HN 0.427 nan 8.230 nan 0.000 0.483 37 K N 0.376 120.627 120.400 -0.248 0.000 2.026 37 K HA -0.158 3.786 4.320 -0.626 0.000 0.208 37 K C 2.363 178.915 176.600 -0.081 0.000 1.048 37 K CA 1.155 57.454 56.287 0.020 0.000 0.929 37 K CB -0.287 32.378 32.500 0.275 0.000 0.713 37 K HN 0.427 nan 8.250 nan 0.000 0.439 38 R N 0.347 120.824 120.500 -0.039 0.000 2.081 38 R HA -0.157 3.807 4.340 -0.626 0.000 0.235 38 R C 2.212 178.443 176.300 -0.115 0.000 1.131 38 R CA 1.347 57.398 56.100 -0.082 0.000 0.960 38 R CB -0.303 29.984 30.300 -0.022 0.000 0.856 38 R HN 0.132 nan 8.270 nan 0.000 0.436 39 F N 1.061 120.909 119.950 -0.170 0.000 2.095 39 F HA -0.194 3.956 4.527 -0.628 0.000 0.298 39 F C 2.164 177.866 175.800 -0.164 0.000 1.104 39 F CA 1.764 59.677 58.000 -0.145 0.000 1.232 39 F CB -0.535 38.395 39.000 -0.117 0.000 0.987 39 F HN 0.120 nan 8.300 nan 0.000 0.475 40 A N -0.296 122.414 122.820 -0.185 0.000 1.902 40 A HA -0.141 3.803 4.320 -0.626 0.000 0.217 40 A C 2.309 179.644 177.584 -0.414 0.000 1.181 40 A CA 1.953 53.823 52.037 -0.277 0.000 0.623 40 A CB -1.406 17.439 19.000 -0.258 0.000 0.818 40 A HN 0.280 nan 8.150 nan 0.000 0.443 41 V N 1.029 120.518 119.914 -0.709 0.000 2.343 41 V HA -0.260 3.484 4.120 -0.626 0.000 0.247 41 V C 3.011 178.865 176.094 -0.401 0.000 1.051 41 V CA 2.398 64.279 62.300 -0.698 0.000 1.036 41 V CB -0.948 30.453 31.823 -0.703 0.000 0.654 41 V HN 0.842 nan 8.190 nan 0.000 0.451 42 S N -0.013 115.462 115.700 -0.375 0.000 2.399 42 S HA -0.094 4.000 4.470 -0.626 0.000 0.231 42 S C 1.830 176.240 174.600 -0.316 0.000 1.022 42 S CA 1.483 59.489 58.200 -0.322 0.000 0.983 42 S CB -0.575 62.435 63.200 -0.316 0.000 0.803 42 S HN 0.585 nan 8.310 nan 0.000 0.480 43 I N 1.170 121.523 120.570 -0.362 0.000 3.251 43 I HA 0.180 3.974 4.170 -0.626 0.000 0.277 43 I C 1.933 177.926 176.117 -0.206 0.000 1.268 43 I CA 0.669 61.816 61.300 -0.256 0.000 1.449 43 I CB -0.561 37.343 38.000 -0.160 0.000 1.083 43 I HN 0.623 nan 8.210 nan 0.000 0.464 44 G N -0.090 108.593 108.800 -0.194 0.000 2.168 44 G HA2 -0.295 3.289 3.960 -0.626 0.000 0.197 44 G HA3 -0.295 3.289 3.960 -0.626 0.000 0.197 44 G C 0.516 175.320 174.900 -0.159 0.000 0.997 44 G CA -0.231 44.761 45.100 -0.181 0.000 0.658 44 G HN 0.258 nan 8.290 nan 0.000 0.513 45 Y N -0.777 119.449 120.300 -0.124 0.000 2.165 45 Y HA 0.230 4.405 4.550 -0.625 0.000 0.286 45 Y C 1.657 177.799 175.900 0.404 0.000 1.155 45 Y CA 2.297 60.443 58.100 0.076 0.000 1.164 45 Y CB -0.053 38.535 38.460 0.212 0.000 0.978 45 Y HN 0.719 nan 8.280 nan 0.000 0.513 46 W N -3.350 118.134 121.300 0.306 0.000 3.025 46 W HA 0.398 4.682 4.660 -0.627 0.000 0.343 46 W C -1.164 175.480 176.519 0.209 0.000 1.246 46 W CA -1.383 56.136 57.345 0.291 0.000 1.178 46 W CB 0.177 29.851 29.460 0.357 0.000 1.463 46 W HN -0.327 nan 8.180 nan 0.000 0.578 47 H N 2.239 121.502 119.070 0.322 0.000 2.668 47 H HA 0.258 4.438 4.556 -0.627 0.000 0.303 47 H C -1.285 174.175 175.328 0.220 0.000 1.074 47 H CA 0.488 56.627 56.048 0.152 0.000 1.406 47 H CB 1.116 30.959 29.762 0.134 0.000 1.442 47 H HN 0.543 nan 8.280 nan 0.000 0.482 48 D N 7.676 127.856 120.400 -0.367 0.000 2.351 48 D HA 0.109 4.373 4.640 -0.626 0.000 0.235 48 D C -2.164 173.900 176.300 -0.394 0.000 1.331 48 D CA -1.385 52.488 54.000 -0.211 0.000 0.959 48 D CB 1.454 42.315 40.800 0.102 0.000 1.432 48 D HN 0.357 nan 8.370 nan 0.000 0.544 49 P HA 0.033 nan 4.420 nan 0.000 0.245 49 P C 0.618 177.509 177.300 -0.682 0.000 1.212 49 P CA 0.356 63.061 63.100 -0.657 0.000 0.774 49 P CB 0.055 31.314 31.700 -0.734 0.000 0.999 50 Y N -1.142 119.050 120.300 -0.180 0.000 2.479 50 Y HA 0.124 4.297 4.550 -0.627 0.000 0.283 50 Y C 2.283 178.093 175.900 -0.149 0.000 1.109 50 Y CA -0.291 57.707 58.100 -0.170 0.000 1.239 50 Y CB -0.561 37.808 38.460 -0.151 0.000 1.108 50 Y HN -0.185 nan 8.280 nan 0.000 0.548 51 I N 1.644 122.269 120.570 0.092 0.000 2.335 51 I HA -0.331 3.463 4.170 -0.626 0.000 0.251 51 I C 2.411 178.526 176.117 -0.003 0.000 1.129 51 I CA 1.593 62.996 61.300 0.173 0.000 1.402 51 I CB -0.487 37.602 38.000 0.147 0.000 1.069 51 I HN 0.372 nan 8.210 nan 0.000 0.424 52 Q N -0.960 118.693 119.800 -0.245 0.000 2.248 52 Q HA -0.268 3.696 4.340 -0.626 0.000 0.208 52 Q C 1.556 177.344 176.000 -0.354 0.000 0.984 52 Q CA 1.901 57.509 55.803 -0.326 0.000 0.875 52 Q CB -0.913 27.550 28.738 -0.459 0.000 0.910 52 Q HN 0.571 nan 8.270 nan 0.000 0.433 53 H N -1.073 117.821 119.070 -0.294 0.000 2.547 53 H HA 0.057 4.237 4.556 -0.626 0.000 0.272 53 H C 0.693 175.698 175.328 -0.539 0.000 0.989 53 H CA 0.656 56.410 56.048 -0.489 0.000 1.214 53 H CB 0.073 29.406 29.762 -0.715 0.000 1.389 53 H HN 0.408 nan 8.280 nan 0.000 0.577 54 F N -0.585 119.392 119.950 0.045 0.000 2.724 54 F HA 0.279 4.430 4.527 -0.626 0.000 0.306 54 F C 0.586 176.415 175.800 0.048 0.000 1.100 54 F CA -0.100 57.934 58.000 0.058 0.000 1.255 54 F CB 1.384 40.427 39.000 0.070 0.000 1.072 54 F HN -0.166 nan 8.300 nan 0.000 0.589 55 V N 0.597 120.608 119.914 0.162 0.000 3.147 55 V HA 0.354 4.098 4.120 -0.626 0.000 0.299 55 V C -0.911 175.211 176.094 0.047 0.000 1.302 55 V CA -1.249 61.116 62.300 0.109 0.000 1.015 55 V CB 2.023 33.916 31.823 0.115 0.000 1.086 55 V HN 0.193 nan 8.190 nan 0.000 0.437 56 R N 3.468 123.991 120.500 0.039 0.000 2.774 56 R HA 0.475 4.439 4.340 -0.626 0.000 0.269 56 R C -0.687 175.625 176.300 0.021 0.000 1.068 56 R CA -0.467 55.645 56.100 0.019 0.000 1.180 56 R CB 0.556 30.868 30.300 0.021 0.000 1.077 56 R HN 0.520 nan 8.270 nan 0.000 0.513 57 L N 1.295 122.528 121.223 0.017 0.000 2.281 57 L HA 0.195 4.159 4.340 -0.626 0.000 0.285 57 L C -0.136 176.776 176.870 0.069 0.000 1.074 57 L CA 0.332 55.201 54.840 0.047 0.000 0.817 57 L CB 1.414 43.489 42.059 0.028 0.000 1.168 57 L HN 0.787 nan 8.230 nan 0.000 0.434 58 S N 3.674 119.430 115.700 0.094 0.000 2.576 58 S HA 0.230 4.324 4.470 -0.626 0.000 0.276 58 S C 0.827 175.462 174.600 0.057 0.000 1.339 58 S CA -0.084 58.126 58.200 0.018 0.000 1.039 58 S CB 0.508 63.646 63.200 -0.104 0.000 0.902 58 S HN 0.768 nan 8.310 nan 0.000 0.516 59 K N 1.543 121.939 120.400 -0.007 0.000 2.447 59 K HA 0.262 4.206 4.320 -0.626 0.000 0.205 59 K C -0.104 176.479 176.600 -0.028 0.000 1.059 59 K CA -0.025 56.281 56.287 0.030 0.000 1.065 59 K CB 0.611 33.131 32.500 0.034 0.000 0.885 59 K HN 0.596 nan 8.250 nan 0.000 0.545 60 E N 0.733 120.853 120.200 -0.133 0.000 2.283 60 E HA 0.232 4.206 4.350 -0.626 0.000 0.267 60 E C -0.496 175.986 176.600 -0.196 0.000 1.045 60 E CA -0.622 55.696 56.400 -0.136 0.000 0.884 60 E CB 0.951 30.574 29.700 -0.127 0.000 1.106 60 E HN 0.009 nan 8.360 nan 0.000 0.408 61 R N 1.787 122.227 120.500 -0.100 0.000 2.570 61 R HA 0.089 4.053 4.340 -0.626 0.000 0.277 61 R C -0.166 176.067 176.300 -0.112 0.000 1.039 61 R CA 0.652 56.715 56.100 -0.061 0.000 1.065 61 R CB 0.439 30.732 30.300 -0.012 0.000 0.964 61 R HN 0.262 nan 8.270 nan 0.000 0.428 62 K N 1.188 121.544 120.400 -0.073 0.000 2.375 62 K HA 0.368 4.312 4.320 -0.626 0.000 0.249 62 K C -0.880 175.747 176.600 0.045 0.000 0.942 62 K CA -0.823 55.431 56.287 -0.054 0.000 0.806 62 K CB 2.332 34.774 32.500 -0.097 0.000 1.227 62 K HN 0.596 nan 8.250 nan 0.000 0.430 63 A N 3.095 125.942 122.820 0.045 0.000 2.492 63 A HA 0.209 4.153 4.320 -0.626 0.000 0.254 63 A C -1.797 175.842 177.584 0.092 0.000 1.091 63 A CA -0.991 51.086 52.037 0.065 0.000 0.768 63 A CB -0.057 18.978 19.000 0.059 0.000 1.028 63 A HN 0.408 nan 8.150 nan 0.000 0.498 64 P HA -0.177 nan 4.420 nan 0.000 0.217 64 P C 0.919 178.275 177.300 0.093 0.000 1.148 64 P CA 1.460 64.639 63.100 0.132 0.000 0.828 64 P CB 0.234 32.012 31.700 0.130 0.000 0.783 65 E N -0.710 119.526 120.200 0.061 0.000 2.097 65 E HA -0.174 3.800 4.350 -0.626 0.000 0.196 65 E C 1.929 178.563 176.600 0.057 0.000 1.000 65 E CA 1.060 57.482 56.400 0.036 0.000 0.804 65 E CB -0.884 28.831 29.700 0.025 0.000 0.740 65 E HN 0.291 nan 8.360 nan 0.000 0.454 66 I N 0.987 121.610 120.570 0.089 0.000 2.252 66 I HA -0.260 3.534 4.170 -0.626 0.000 0.245 66 I C 1.801 178.026 176.117 0.180 0.000 1.102 66 I CA 0.801 62.187 61.300 0.143 0.000 1.385 66 I CB -0.304 37.796 38.000 0.167 0.000 1.064 66 I HN 0.123 nan 8.210 nan 0.000 0.414 67 N N 1.047 119.781 118.700 0.057 0.000 2.120 67 N HA -0.145 4.219 4.740 -0.626 0.000 0.188 67 N C 1.932 177.305 175.510 -0.229 0.000 1.024 67 N CA 1.243 54.180 53.050 -0.187 0.000 0.852 67 N CB -0.322 37.840 38.487 -0.541 0.000 1.003 67 N HN 0.365 nan 8.380 nan 0.000 0.424 68 R N 0.142 120.618 120.500 -0.040 0.000 2.092 68 R HA -0.017 3.947 4.340 -0.626 0.000 0.231 68 R C 2.311 178.757 176.300 0.244 0.000 1.119 68 R CA 1.176 57.403 56.100 0.211 0.000 0.970 68 R CB -0.486 29.951 30.300 0.229 0.000 0.864 68 R HN 0.236 nan 8.270 nan 0.000 0.440 69 G N -0.040 108.822 108.800 0.102 0.000 2.421 69 G HA2 -0.272 3.312 3.960 -0.626 0.000 0.216 69 G HA3 -0.272 3.312 3.960 -0.626 0.000 0.216 69 G C 1.049 175.905 174.900 -0.074 0.000 1.171 69 G CA 0.548 45.642 45.100 -0.010 0.000 0.775 69 G HN 0.266 nan 8.290 nan 0.000 0.543 70 Y N -0.372 119.933 120.300 0.009 0.000 2.165 70 Y HA -0.094 4.086 4.550 -0.618 0.000 0.286 70 Y C 2.392 178.280 175.900 -0.021 0.000 1.155 70 Y CA 1.541 59.650 58.100 0.016 0.000 1.164 70 Y CB -0.399 38.171 38.460 0.183 0.000 0.978 70 Y HN 0.248 nan 8.280 nan 0.000 0.513 71 F N 0.223 120.296 119.950 0.206 0.000 2.102 71 F HA -0.216 3.933 4.527 -0.630 0.000 0.298 71 F C 2.290 178.102 175.800 0.020 0.000 1.105 71 F CA 1.372 59.471 58.000 0.166 0.000 1.239 71 F CB -0.702 38.561 39.000 0.439 0.000 0.991 71 F HN -0.040 nan 8.300 nan 0.000 0.474 72 A N 0.988 123.798 122.820 -0.016 0.000 1.902 72 A HA -0.219 3.725 4.320 -0.626 0.000 0.217 72 A C 2.410 179.852 177.584 -0.237 0.000 1.181 72 A CA 1.803 53.779 52.037 -0.101 0.000 0.623 72 A CB -0.979 18.128 19.000 0.179 0.000 0.818 72 A HN 0.540 nan 8.150 nan 0.000 0.443 73 R N -0.383 119.931 120.500 -0.311 0.000 2.082 73 R HA -0.125 3.839 4.340 -0.626 0.000 0.234 73 R C 1.910 177.874 176.300 -0.559 0.000 1.136 73 R CA 2.176 57.924 56.100 -0.586 0.000 0.935 73 R CB -0.568 29.163 30.300 -0.950 0.000 0.842 73 R HN 0.263 nan 8.270 nan 0.000 0.430 74 V N 0.980 120.535 119.914 -0.598 0.000 2.358 74 V HA -0.231 3.513 4.120 -0.626 0.000 0.246 74 V C 2.523 178.283 176.094 -0.558 0.000 1.047 74 V CA 2.027 63.937 62.300 -0.650 0.000 1.035 74 V CB -0.832 30.341 31.823 -1.083 0.000 0.658 74 V HN 0.519 nan 8.190 nan 0.000 0.452 75 H N 0.647 119.284 119.070 -0.722 0.000 2.321 75 H HA -0.141 4.039 4.556 -0.628 0.000 0.300 75 H C 2.278 177.393 175.328 -0.354 0.000 1.087 75 H CA 2.081 57.776 56.048 -0.589 0.000 1.319 75 H CB -0.304 28.938 29.762 -0.867 0.000 1.379 75 H HN 0.427 nan 8.280 nan 0.000 0.501 76 G N 0.330 108.997 108.800 -0.222 0.000 2.433 76 G HA2 -0.192 3.392 3.960 -0.626 0.000 0.216 76 G HA3 -0.192 3.392 3.960 -0.626 0.000 0.216 76 G C 1.995 176.759 174.900 -0.227 0.000 1.186 76 G CA 1.147 46.148 45.100 -0.164 0.000 0.779 76 G HN 0.352 nan 8.290 nan 0.000 0.543 77 V N 0.969 120.736 119.914 -0.246 0.000 2.287 77 V HA -0.213 3.531 4.120 -0.626 0.000 0.248 77 V C 3.063 179.022 176.094 -0.225 0.000 1.053 77 V CA 2.341 64.510 62.300 -0.220 0.000 1.027 77 V CB -0.593 31.097 31.823 -0.223 0.000 0.646 77 V HN 0.503 nan 8.190 nan 0.000 0.447 78 S N -1.055 114.484 115.700 -0.269 0.000 2.368 78 S HA -0.255 3.839 4.470 -0.626 0.000 0.225 78 S C 2.062 176.520 174.600 -0.237 0.000 1.030 78 S CA 1.554 59.611 58.200 -0.238 0.000 0.999 78 S CB -0.240 62.795 63.200 -0.275 0.000 0.844 78 S HN 0.603 nan 8.310 nan 0.000 0.459 79 Q N 0.787 120.397 119.800 -0.317 0.000 2.084 79 Q HA -0.001 3.963 4.340 -0.626 0.000 0.202 79 Q C 2.352 178.233 176.000 -0.199 0.000 0.978 79 Q CA 1.211 56.855 55.803 -0.265 0.000 0.844 79 Q CB -0.666 27.909 28.738 -0.273 0.000 0.898 79 Q HN 0.560 nan 8.270 nan 0.000 0.426 80 L N 0.027 121.110 121.223 -0.233 0.000 2.046 80 L HA -0.180 3.785 4.340 -0.626 0.000 0.208 80 L C 2.433 179.230 176.870 -0.122 0.000 1.077 80 L CA 0.879 55.570 54.840 -0.249 0.000 0.747 80 L CB -0.494 41.353 42.059 -0.353 0.000 0.896 80 L HN 0.174 nan 8.230 nan 0.000 0.432 81 I N -0.070 120.436 120.570 -0.107 0.000 2.127 81 I HA -0.334 3.460 4.170 -0.626 0.000 0.241 81 I C 2.546 178.692 176.117 0.049 0.000 1.075 81 I CA 1.558 62.844 61.300 -0.024 0.000 1.334 81 I CB -0.299 37.684 38.000 -0.029 0.000 1.040 81 I HN 0.190 nan 8.210 nan 0.000 0.405 82 K N 0.741 121.132 120.400 -0.013 0.000 2.097 82 K HA -0.132 3.813 4.320 -0.626 0.000 0.206 82 K C 2.247 178.849 176.600 0.003 0.000 1.049 82 K CA 1.409 57.693 56.287 -0.006 0.000 0.933 82 K CB -0.265 32.207 32.500 -0.046 0.000 0.717 82 K HN 0.335 nan 8.250 nan 0.000 0.442 83 A N 0.919 123.732 122.820 -0.012 0.000 1.902 83 A HA -0.181 3.763 4.320 -0.626 0.000 0.217 83 A C 1.997 179.606 177.584 0.043 0.000 1.181 83 A CA 1.196 53.230 52.037 -0.006 0.000 0.623 83 A CB -0.676 18.299 19.000 -0.041 0.000 0.818 83 A HN 0.367 nan 8.150 nan 0.000 0.443 84 F N 0.494 120.411 119.950 -0.054 0.000 2.134 84 F HA -0.121 4.030 4.527 -0.626 0.000 0.299 84 F C 1.892 177.684 175.800 -0.013 0.000 1.097 84 F CA 1.711 59.694 58.000 -0.028 0.000 1.264 84 F CB -0.232 38.745 39.000 -0.039 0.000 1.001 84 F HN 0.137 nan 8.300 nan 0.000 0.479 85 L N -0.135 121.135 121.223 0.079 0.000 2.083 85 L HA -0.200 3.764 4.340 -0.626 0.000 0.209 85 L C 2.686 179.512 176.870 -0.073 0.000 1.083 85 L CA 1.305 56.146 54.840 0.001 0.000 0.752 85 L CB -0.635 41.471 42.059 0.077 0.000 0.899 85 L HN 0.045 nan 8.230 nan 0.000 0.433 86 R N -0.076 120.392 120.500 -0.053 0.000 2.080 86 R HA -0.149 3.815 4.340 -0.626 0.000 0.236 86 R C 2.375 178.623 176.300 -0.086 0.000 1.137 86 R CA 1.213 57.279 56.100 -0.055 0.000 0.943 86 R CB -0.178 30.100 30.300 -0.037 0.000 0.846 86 R HN 0.210 nan 8.270 nan 0.000 0.431 87 K N -0.085 120.240 120.400 -0.124 0.000 2.103 87 K HA -0.102 3.842 4.320 -0.626 0.000 0.207 87 K C 1.976 178.469 176.600 -0.179 0.000 1.048 87 K CA 1.923 58.127 56.287 -0.139 0.000 0.930 87 K CB -0.392 32.018 32.500 -0.150 0.000 0.716 87 K HN 0.390 nan 8.250 nan 0.000 0.444 88 T N -1.851 112.533 114.554 -0.284 0.000 3.107 88 T HA 0.105 4.079 4.350 -0.626 0.000 0.249 88 T C 0.222 174.866 174.700 -0.092 0.000 1.096 88 T CA -0.122 61.831 62.100 -0.246 0.000 1.012 88 T CB -0.113 68.485 68.868 -0.450 0.000 0.977 88 T HN 0.256 nan 8.240 nan 0.000 0.527 89 E N -0.534 119.620 120.200 -0.076 0.000 2.494 89 E HA -0.263 3.711 4.350 -0.626 0.000 0.249 89 E C 0.358 176.965 176.600 0.011 0.000 1.184 89 E CA 0.175 56.559 56.400 -0.026 0.000 0.727 89 E CB -2.551 27.140 29.700 -0.015 0.000 1.281 89 E HN 0.733 nan 8.360 nan 0.000 0.405 90 C N -1.519 117.783 119.300 0.003 0.000 4.473 90 C HA -0.214 3.870 4.460 -0.626 0.000 0.272 90 C C 0.723 175.785 174.990 0.120 0.000 1.434 90 C CA 0.982 60.033 59.018 0.055 0.000 1.761 90 C CB -2.210 25.563 27.740 0.055 0.000 1.564 90 C HN 0.720 nan 8.230 nan 0.000 0.725 91 H N 0.785 119.847 119.070 -0.013 0.000 2.914 91 H HA 0.526 4.706 4.556 -0.626 0.000 0.264 91 H C 0.218 175.559 175.328 0.021 0.000 1.433 91 H CA 0.472 56.527 56.048 0.011 0.000 1.342 91 H CB -0.252 29.509 29.762 -0.001 0.000 1.582 91 H HN 0.817 nan 8.280 nan 0.000 0.525 92 C N 1.951 121.228 119.300 -0.038 0.000 3.165 92 C HA 0.511 4.595 4.460 -0.626 0.000 0.345 92 C C -1.490 173.571 174.990 0.117 0.000 1.367 92 C CA -1.168 57.870 59.018 0.033 0.000 1.205 92 C CB 1.231 29.055 27.740 0.138 0.000 1.447 92 C HN 0.663 nan 8.230 nan 0.000 0.451 93 Q N 0.341 120.228 119.800 0.144 0.000 2.377 93 Q HA 0.819 4.784 4.340 -0.626 0.000 0.271 93 Q C -1.130 174.899 176.000 0.048 0.000 1.077 93 Q CA -0.510 55.385 55.803 0.152 0.000 0.820 93 Q CB 2.450 31.298 28.738 0.184 0.000 1.347 93 Q HN 0.676 nan 8.270 nan 0.000 0.444 94 I N 1.589 122.156 120.570 -0.004 0.000 2.433 94 I HA 0.427 4.221 4.170 -0.626 0.000 0.292 94 I C -0.886 175.049 176.117 -0.302 0.000 1.001 94 I CA -1.044 60.103 61.300 -0.255 0.000 1.119 94 I CB 1.847 39.631 38.000 -0.360 0.000 1.289 94 I HN 0.240 nan 8.210 nan 0.000 0.438 95 V N 5.091 124.819 119.914 -0.310 0.000 2.349 95 V HA 0.293 4.037 4.120 -0.626 0.000 0.284 95 V C -0.228 175.713 176.094 -0.254 0.000 1.014 95 V CA -0.681 61.493 62.300 -0.210 0.000 0.826 95 V CB 1.471 33.210 31.823 -0.140 0.000 1.009 95 V HN 0.634 nan 8.190 nan 0.000 0.431 96 N N 5.272 123.834 118.700 -0.229 0.000 2.437 96 N HA 0.402 4.766 4.740 -0.626 0.000 0.243 96 N C -0.774 174.698 175.510 -0.062 0.000 1.041 96 N CA -0.200 52.768 53.050 -0.136 0.000 0.940 96 N CB 0.826 39.300 38.487 -0.022 0.000 1.133 96 N HN 0.622 nan 8.380 nan 0.000 0.506 97 L N 2.136 123.315 121.223 -0.074 0.000 2.276 97 L HA 0.400 4.364 4.340 -0.626 0.000 0.286 97 L C 1.334 178.197 176.870 -0.013 0.000 1.061 97 L CA -0.710 54.111 54.840 -0.031 0.000 0.807 97 L CB 1.171 43.234 42.059 0.007 0.000 1.177 97 L HN 0.720 nan 8.230 nan 0.000 0.429 98 G N 2.542 111.323 108.800 -0.032 0.000 2.298 98 G HA2 -0.275 3.309 3.960 -0.626 0.000 0.287 98 G HA3 -0.275 3.309 3.960 -0.626 0.000 0.287 98 G C 0.910 175.827 174.900 0.029 0.000 1.075 98 G CA 0.291 45.382 45.100 -0.016 0.000 0.960 98 G HN 0.914 nan 8.290 nan 0.000 0.502 99 A N -0.531 122.305 122.820 0.027 0.000 2.070 99 A HA 0.440 4.385 4.320 -0.626 0.000 0.220 99 A C 2.948 180.567 177.584 0.060 0.000 1.159 99 A CA 2.026 54.099 52.037 0.059 0.000 0.656 99 A CB -0.574 18.480 19.000 0.089 0.000 0.800 99 A HN 2.712 nan 8.150 nan 0.000 0.453 100 G N -0.684 108.145 108.800 0.047 0.000 2.614 100 G HA2 -0.318 3.267 3.960 -0.626 0.000 0.303 100 G HA3 -0.318 3.267 3.960 -0.626 0.000 0.303 100 G C 0.495 175.381 174.900 -0.025 0.000 1.270 100 G CA 0.608 45.731 45.100 0.039 0.000 0.988 100 G HN 0.398 nan 8.290 nan 0.000 0.551 101 M N 1.553 121.114 119.600 -0.065 0.000 2.631 101 M HA 0.252 4.356 4.480 -0.626 0.000 0.241 101 M C 0.509 176.679 176.300 -0.217 0.000 1.255 101 M CA -0.455 54.668 55.300 -0.295 0.000 0.983 101 M CB -1.113 31.360 32.600 -0.212 0.000 1.580 101 M HN 0.535 nan 8.290 nan 0.000 0.464 102 D N 1.401 121.786 120.400 -0.024 0.000 2.488 102 D HA -0.013 4.251 4.640 -0.626 0.000 0.238 102 D C 1.074 177.486 176.300 0.187 0.000 1.138 102 D CA 0.813 54.873 54.000 0.100 0.000 0.873 102 D CB 1.077 41.960 40.800 0.139 0.000 1.183 102 D HN 0.369 nan 8.370 nan 0.000 0.458 103 T N -1.060 113.659 114.554 0.275 0.000 3.129 103 T HA 0.075 4.049 4.350 -0.626 0.000 0.267 103 T C 1.554 176.460 174.700 0.344 0.000 1.018 103 T CA -0.280 62.099 62.100 0.465 0.000 0.903 103 T CB 0.125 69.257 68.868 0.441 0.000 1.067 103 T HN 0.296 nan 8.240 nan 0.000 0.549 104 T N 1.903 116.561 114.554 0.173 0.000 2.737 104 T HA -0.097 3.877 4.350 -0.626 0.000 0.269 104 T C 1.177 175.758 174.700 -0.197 0.000 1.040 104 T CA 1.588 63.711 62.100 0.038 0.000 1.142 104 T CB -0.581 68.353 68.868 0.111 0.000 0.861 104 T HN 0.503 nan 8.240 nan 0.000 0.456 105 F N 0.795 120.337 119.950 -0.680 0.000 2.069 105 F HA -0.142 4.009 4.527 -0.627 0.000 0.298 105 F C 2.119 177.482 175.800 -0.729 0.000 1.113 105 F CA 1.327 58.678 58.000 -1.080 0.000 1.214 105 F CB -0.426 37.549 39.000 -1.709 0.000 0.978 105 F HN 0.231 nan 8.300 nan 0.000 0.474 106 W N 0.709 121.627 121.300 -0.637 0.000 2.388 106 W HA -0.091 4.192 4.660 -0.628 0.000 0.294 106 W C 2.560 178.770 176.519 -0.515 0.000 1.212 106 W CA 1.191 58.049 57.345 -0.812 0.000 1.271 106 W CB -0.988 27.695 29.460 -1.296 0.000 1.126 106 W HN 0.081 nan 8.180 nan 0.000 0.535 107 R N 0.189 120.677 120.500 -0.020 0.000 2.092 107 R HA -0.094 3.870 4.340 -0.626 0.000 0.231 107 R C 2.269 178.574 176.300 0.009 0.000 1.119 107 R CA 1.001 57.179 56.100 0.130 0.000 0.970 107 R CB -0.732 29.691 30.300 0.205 0.000 0.864 107 R HN 0.231 nan 8.270 nan 0.000 0.440 108 L N 0.665 121.813 121.223 -0.125 0.000 2.109 108 L HA -0.140 3.824 4.340 -0.626 0.000 0.207 108 L C 2.615 179.369 176.870 -0.194 0.000 1.086 108 L CA 1.195 55.953 54.840 -0.138 0.000 0.760 108 L CB -0.356 41.613 42.059 -0.149 0.000 0.910 108 L HN 0.144 nan 8.230 nan 0.000 0.437 109 K N 0.252 120.429 120.400 -0.371 0.000 2.063 109 K HA -0.225 3.719 4.320 -0.626 0.000 0.208 109 K C 1.520 178.033 176.600 -0.145 0.000 1.048 109 K CA 1.858 57.929 56.287 -0.359 0.000 0.928 109 K CB 0.014 32.148 32.500 -0.610 0.000 0.713 109 K HN 0.214 nan 8.250 nan 0.000 0.442 110 D N 0.686 121.054 120.400 -0.054 0.000 2.264 110 D HA -0.099 4.165 4.640 -0.626 0.000 0.208 110 D C 0.726 177.048 176.300 0.036 0.000 0.966 110 D CA 0.989 55.020 54.000 0.051 0.000 0.864 110 D CB 0.126 41.034 40.800 0.179 0.000 0.933 110 D HN 0.377 nan 8.370 nan 0.000 0.499 111 E N 0.444 120.649 120.200 0.009 0.000 2.444 111 E HA 0.002 3.976 4.350 -0.626 0.000 0.191 111 E C -0.507 176.085 176.600 -0.013 0.000 1.041 111 E CA -0.125 56.280 56.400 0.008 0.000 0.883 111 E CB 0.333 30.042 29.700 0.015 0.000 1.024 111 E HN 0.117 nan 8.360 nan 0.000 0.470 112 D N 0.781 121.163 120.400 -0.030 0.000 2.689 112 D HA -0.205 4.060 4.640 -0.626 0.000 0.237 112 D C -0.715 175.565 176.300 -0.034 0.000 1.148 112 D CA 0.879 54.859 54.000 -0.034 0.000 0.656 112 D CB -0.994 39.795 40.800 -0.017 0.000 1.050 112 D HN 0.288 nan 8.370 nan 0.000 0.426 113 L N 0.920 122.111 121.223 -0.053 0.000 2.377 113 L HA 0.414 4.378 4.340 -0.626 0.000 0.270 113 L C -0.564 176.269 176.870 -0.061 0.000 0.991 113 L CA -0.668 54.150 54.840 -0.035 0.000 0.851 113 L CB 1.548 43.595 42.059 -0.019 0.000 1.218 113 L HN -0.138 nan 8.230 nan 0.000 0.420 114 L N 2.683 123.891 121.223 -0.025 0.000 2.381 114 L HA 0.494 4.458 4.340 -0.626 0.000 0.274 114 L C 0.366 177.281 176.870 0.075 0.000 0.988 114 L CA -0.217 54.618 54.840 -0.008 0.000 0.824 114 L CB 2.135 44.181 42.059 -0.021 0.000 1.263 114 L HN 0.626 nan 8.230 nan 0.000 0.410 115 S N 1.517 117.304 115.700 0.145 0.000 2.608 115 S HA 0.270 4.364 4.470 -0.626 0.000 0.261 115 S C 1.264 175.957 174.600 0.156 0.000 1.314 115 S CA -0.030 58.272 58.200 0.169 0.000 0.992 115 S CB 0.705 64.040 63.200 0.224 0.000 0.935 115 S HN 0.557 nan 8.310 nan 0.000 0.564 116 S N 0.730 116.519 115.700 0.149 0.000 2.370 116 S HA -0.037 4.057 4.470 -0.626 0.000 0.226 116 S C 0.705 175.375 174.600 0.116 0.000 1.033 116 S CA 1.462 59.746 58.200 0.140 0.000 1.011 116 S CB -0.450 62.830 63.200 0.134 0.000 0.852 116 S HN 0.785 nan 8.310 nan 0.000 0.457 117 K N -0.809 119.660 120.400 0.114 0.000 2.543 117 K HA 0.362 4.306 4.320 -0.626 0.000 0.255 117 K C -2.200 174.394 176.600 -0.011 0.000 0.934 117 K CA -0.594 55.680 56.287 -0.021 0.000 0.810 117 K CB 1.461 33.860 32.500 -0.168 0.000 1.315 117 K HN 0.123 nan 8.250 nan 0.000 0.433 118 Y N 4.002 124.176 120.300 -0.212 0.000 2.335 118 Y HA 0.514 4.688 4.550 -0.627 0.000 0.338 118 Y C -1.563 174.149 175.900 -0.312 0.000 0.977 118 Y CA -0.589 57.476 58.100 -0.059 0.000 1.114 118 Y CB 0.761 39.322 38.460 0.168 0.000 1.182 118 Y HN 0.431 nan 8.280 nan 0.000 0.463 119 F N 3.649 123.484 119.950 -0.192 0.000 2.495 119 F HA 0.495 4.646 4.527 -0.627 0.000 0.327 119 F C -0.325 175.372 175.800 -0.171 0.000 1.103 119 F CA -0.875 57.031 58.000 -0.157 0.000 0.949 119 F CB 1.776 40.705 39.000 -0.120 0.000 1.142 119 F HN 0.389 nan 8.300 nan 0.000 0.457 120 E N 1.697 121.925 120.200 0.046 0.000 2.238 120 E HA 0.697 4.671 4.350 -0.626 0.000 0.267 120 E C -1.471 175.138 176.600 0.014 0.000 0.887 120 E CA -0.955 55.471 56.400 0.043 0.000 0.769 120 E CB 3.077 32.824 29.700 0.078 0.000 1.187 120 E HN 0.282 nan 8.360 nan 0.000 0.416 121 V N 2.531 122.447 119.914 0.002 0.000 2.588 121 V HA 0.468 4.212 4.120 -0.626 0.000 0.304 121 V C -0.402 175.660 176.094 -0.053 0.000 1.042 121 V CA -0.630 61.653 62.300 -0.028 0.000 0.877 121 V CB 1.961 33.756 31.823 -0.047 0.000 0.996 121 V HN 0.716 nan 8.190 nan 0.000 0.425 122 D N 1.337 121.698 120.400 -0.066 0.000 2.692 122 D HA 0.399 4.663 4.640 -0.626 0.000 0.303 122 D C -0.904 175.336 176.300 -0.099 0.000 1.278 122 D CA -0.547 53.392 54.000 -0.102 0.000 0.852 122 D CB 2.032 42.828 40.800 -0.006 0.000 1.375 122 D HN 0.252 nan 8.370 nan 0.000 0.453 123 F N 0.951 120.885 119.950 -0.027 0.000 2.602 123 F HA 0.062 4.212 4.527 -0.628 0.000 0.367 123 F C -1.013 174.736 175.800 -0.084 0.000 1.126 123 F CA -0.827 57.138 58.000 -0.058 0.000 1.321 123 F CB 0.365 39.332 39.000 -0.054 0.000 1.094 123 F HN 0.277 nan 8.300 nan 0.000 0.594 124 P HA -0.297 nan 4.420 nan 0.000 0.216 124 P C 1.847 179.103 177.300 -0.072 0.000 1.154 124 P CA 1.733 64.697 63.100 -0.228 0.000 0.865 124 P CB -0.031 31.265 31.700 -0.672 0.000 0.789 125 M N -1.461 118.128 119.600 -0.017 0.000 2.117 125 M HA -0.158 3.946 4.480 -0.626 0.000 0.262 125 M C 1.554 177.908 176.300 0.089 0.000 1.065 125 M CA 1.938 57.260 55.300 0.036 0.000 1.114 125 M CB -0.387 32.207 32.600 -0.010 0.000 1.361 125 M HN -0.211 nan 8.290 nan 0.000 0.408 126 I N -0.297 120.342 120.570 0.115 0.000 2.252 126 I HA -0.195 3.599 4.170 -0.626 0.000 0.245 126 I C 2.422 178.613 176.117 0.124 0.000 1.102 126 I CA 1.074 62.447 61.300 0.121 0.000 1.385 126 I CB -1.590 36.492 38.000 0.137 0.000 1.064 126 I HN 0.185 nan 8.210 nan 0.000 0.414 127 V N 0.809 120.796 119.914 0.123 0.000 2.407 127 V HA -0.264 3.480 4.120 -0.626 0.000 0.248 127 V C 2.571 178.769 176.094 0.174 0.000 1.055 127 V CA 2.174 64.553 62.300 0.132 0.000 1.049 127 V CB -1.078 30.814 31.823 0.115 0.000 0.662 127 V HN 0.429 nan 8.190 nan 0.000 0.455 128 T N -0.199 114.477 114.554 0.202 0.000 2.684 128 T HA -0.231 3.743 4.350 -0.626 0.000 0.267 128 T C 2.059 176.870 174.700 0.185 0.000 1.036 128 T CA 1.740 63.958 62.100 0.198 0.000 1.148 128 T CB -0.254 68.738 68.868 0.206 0.000 0.863 128 T HN 0.451 nan 8.240 nan 0.000 0.436 129 R N 0.775 121.380 120.500 0.176 0.000 2.081 129 R HA -0.034 3.931 4.340 -0.626 0.000 0.235 129 R C 2.604 179.075 176.300 0.286 0.000 1.131 129 R CA 1.326 57.553 56.100 0.213 0.000 0.960 129 R CB -0.192 30.212 30.300 0.174 0.000 0.856 129 R HN 0.313 nan 8.270 nan 0.000 0.436 130 K N 1.012 121.566 120.400 0.256 0.000 2.057 130 K HA -0.080 3.865 4.320 -0.626 0.000 0.206 130 K C 2.060 178.885 176.600 0.373 0.000 1.050 130 K CA 1.063 57.545 56.287 0.326 0.000 0.935 130 K CB 0.004 32.609 32.500 0.175 0.000 0.715 130 K HN 0.115 nan 8.250 nan 0.000 0.439 131 L N -0.069 121.317 121.223 0.272 0.000 2.131 131 L HA -0.189 3.776 4.340 -0.626 0.000 0.210 131 L C 2.539 179.547 176.870 0.231 0.000 1.092 131 L CA 1.252 56.232 54.840 0.234 0.000 0.759 131 L CB -0.675 41.484 42.059 0.166 0.000 0.903 131 L HN 0.357 nan 8.230 nan 0.000 0.435 132 H N 0.040 119.192 119.070 0.138 0.000 2.353 132 H HA -0.122 4.058 4.556 -0.627 0.000 0.300 132 H C 2.445 177.822 175.328 0.081 0.000 1.090 132 H CA 1.766 57.872 56.048 0.096 0.000 1.327 132 H CB 0.067 29.882 29.762 0.088 0.000 1.383 132 H HN 0.088 nan 8.280 nan 0.000 0.508 133 S N -0.276 115.455 115.700 0.052 0.000 2.356 133 S HA -0.116 3.978 4.470 -0.626 0.000 0.223 133 S C 2.335 176.850 174.600 -0.141 0.000 1.032 133 S CA 1.356 59.494 58.200 -0.104 0.000 1.005 133 S CB -0.263 62.919 63.200 -0.030 0.000 0.867 133 S HN 0.395 nan 8.310 nan 0.000 0.449 134 I N 1.121 121.725 120.570 0.057 0.000 2.163 134 I HA -0.226 3.568 4.170 -0.626 0.000 0.243 134 I C 2.520 178.640 176.117 0.005 0.000 1.085 134 I CA 1.303 62.652 61.300 0.082 0.000 1.347 134 I CB -0.243 37.925 38.000 0.281 0.000 1.044 134 I HN 0.204 nan 8.210 nan 0.000 0.408 135 K N 0.091 120.498 120.400 0.011 0.000 2.148 135 K HA -0.142 3.802 4.320 -0.626 0.000 0.204 135 K C 2.181 178.735 176.600 -0.077 0.000 1.050 135 K CA 1.300 57.585 56.287 -0.005 0.000 0.942 135 K CB -0.062 32.464 32.500 0.042 0.000 0.724 135 K HN 0.373 nan 8.250 nan 0.000 0.446 136 C N 1.059 120.252 119.300 -0.178 0.000 2.464 136 C HA 0.086 4.171 4.460 -0.626 0.000 0.278 136 C C 0.326 175.201 174.990 -0.191 0.000 1.375 136 C CA 0.143 59.035 59.018 -0.209 0.000 1.761 136 C CB -0.271 27.267 27.740 -0.336 0.000 1.944 136 C HN 0.188 nan 8.230 nan 0.000 0.509 137 K N 0.656 120.917 120.400 -0.232 0.000 2.464 137 K HA 0.247 4.191 4.320 -0.626 0.000 0.252 137 K C -2.094 174.358 176.600 -0.246 0.000 1.000 137 K CA -1.829 54.266 56.287 -0.320 0.000 0.951 137 K CB 1.142 33.275 32.500 -0.611 0.000 1.183 137 K HN -0.054 nan 8.250 nan 0.000 0.445 138 P HA -0.152 nan 4.420 nan 0.000 0.217 138 P C -1.481 175.772 177.300 -0.078 0.000 1.151 138 P CA 1.223 64.272 63.100 -0.085 0.000 0.849 138 P CB -0.392 31.273 31.700 -0.060 0.000 0.787 139 P HA -0.100 nan 4.420 nan 0.000 0.221 139 P C 1.333 178.600 177.300 -0.055 0.000 1.145 139 P CA 1.175 64.229 63.100 -0.076 0.000 0.795 139 P CB -0.400 31.224 31.700 -0.127 0.000 0.775 140 L N -1.120 119.980 121.223 -0.206 0.000 2.145 140 L HA -0.039 3.925 4.340 -0.626 0.000 0.201 140 L C 2.519 179.547 176.870 0.263 0.000 1.075 140 L CA 1.594 56.339 54.840 -0.159 0.000 0.773 140 L CB -1.080 40.770 42.059 -0.348 0.000 0.936 140 L HN 0.041 nan 8.230 nan 0.000 0.451 141 S N -1.191 114.586 115.700 0.127 0.000 2.387 141 S HA -0.101 3.994 4.470 -0.626 0.000 0.226 141 S C 2.085 176.781 174.600 0.160 0.000 1.026 141 S CA 1.048 59.344 58.200 0.161 0.000 0.972 141 S CB -0.314 62.935 63.200 0.082 0.000 0.814 141 S HN 0.249 nan 8.310 nan 0.000 0.477 142 S N 3.568 119.344 115.700 0.127 0.000 2.359 142 S HA 0.013 4.108 4.470 -0.626 0.000 0.224 142 S C -0.657 174.031 174.600 0.146 0.000 1.035 142 S CA 1.546 59.815 58.200 0.115 0.000 1.018 142 S CB -1.451 61.798 63.200 0.083 0.000 0.876 142 S HN 0.497 nan 8.310 nan 0.000 0.448 143 P HA 0.006 nan 4.420 nan 0.000 0.218 143 P C 1.198 178.605 177.300 0.177 0.000 1.149 143 P CA 0.869 64.080 63.100 0.186 0.000 0.817 143 P CB -0.151 31.708 31.700 0.264 0.000 0.785 144 I N -1.419 119.273 120.570 0.204 0.000 2.202 144 I HA -0.200 3.594 4.170 -0.626 0.000 0.242 144 I C 2.401 178.589 176.117 0.119 0.000 1.091 144 I CA 1.232 62.603 61.300 0.119 0.000 1.368 144 I CB -0.756 37.277 38.000 0.054 0.000 1.058 144 I HN -0.131 nan 8.210 nan 0.000 0.410 145 L N 0.494 121.795 121.223 0.131 0.000 2.042 145 L HA -0.239 3.725 4.340 -0.626 0.000 0.210 145 L C 2.613 179.570 176.870 0.145 0.000 1.076 145 L CA 1.408 56.339 54.840 0.152 0.000 0.749 145 L CB -0.527 41.607 42.059 0.124 0.000 0.893 145 L HN 0.290 nan 8.230 nan 0.000 0.432 146 E N -0.019 120.252 120.200 0.117 0.000 2.108 146 E HA -0.279 3.696 4.350 -0.626 0.000 0.203 146 E C 1.974 178.632 176.600 0.096 0.000 1.022 146 E CA 1.580 58.035 56.400 0.093 0.000 0.823 146 E CB -0.138 29.611 29.700 0.082 0.000 0.744 146 E HN 0.513 nan 8.360 nan 0.000 0.456 147 L N -0.690 120.605 121.223 0.121 0.000 2.607 147 L HA 0.121 4.085 4.340 -0.626 0.000 0.228 147 L C 1.385 178.351 176.870 0.161 0.000 1.123 147 L CA -0.219 54.693 54.840 0.119 0.000 0.890 147 L CB -0.057 42.078 42.059 0.126 0.000 1.103 147 L HN 0.144 nan 8.230 nan 0.000 0.468 148 H N 0.006 119.104 119.070 0.046 0.000 2.546 148 H HA 0.060 4.240 4.556 -0.626 0.000 0.365 148 H C 0.903 176.249 175.328 0.030 0.000 1.220 148 H CA 0.168 56.237 56.048 0.035 0.000 1.386 148 H CB 1.592 31.375 29.762 0.035 0.000 1.510 148 H HN 0.070 nan 8.280 nan 0.000 0.591 149 S N 1.838 117.292 115.700 -0.411 0.000 2.558 149 S HA 0.078 4.172 4.470 -0.626 0.000 0.217 149 S C 0.080 174.437 174.600 -0.406 0.000 0.975 149 S CA -0.158 57.846 58.200 -0.327 0.000 0.912 149 S CB 0.347 63.428 63.200 -0.198 0.000 0.776 149 S HN 0.537 nan 8.310 nan 0.000 0.526 150 E N 1.704 121.484 120.200 -0.700 0.000 2.320 150 E HA 0.255 4.229 4.350 -0.626 0.000 0.264 150 E C -0.586 175.958 176.600 -0.093 0.000 0.923 150 E CA -0.464 55.749 56.400 -0.312 0.000 0.796 150 E CB 1.042 30.604 29.700 -0.231 0.000 1.262 150 E HN 0.281 nan 8.360 nan 0.000 0.428 151 D N -0.875 119.519 120.400 -0.010 0.000 2.340 151 D HA 0.009 4.274 4.640 -0.626 0.000 0.220 151 D C 0.030 176.377 176.300 0.079 0.000 1.039 151 D CA 0.261 54.284 54.000 0.039 0.000 0.866 151 D CB 0.204 41.018 40.800 0.023 0.000 0.913 151 D HN 0.044 nan 8.370 nan 0.000 0.523 152 T N 0.402 115.020 114.554 0.107 0.000 2.893 152 T HA 0.487 4.461 4.350 -0.626 0.000 0.291 152 T C -0.358 174.451 174.700 0.181 0.000 1.028 152 T CA -0.722 61.447 62.100 0.116 0.000 0.995 152 T CB 1.867 70.782 68.868 0.078 0.000 1.051 152 T HN -0.022 nan 8.240 nan 0.000 0.470 153 L N 3.058 124.351 121.223 0.117 0.000 2.276 153 L HA 0.416 4.380 4.340 -0.626 0.000 0.286 153 L C 0.475 177.376 176.870 0.051 0.000 1.061 153 L CA -0.575 54.302 54.840 0.061 0.000 0.807 153 L CB 0.946 43.021 42.059 0.026 0.000 1.177 153 L HN 0.469 nan 8.230 nan 0.000 0.429 154 Q N 5.313 125.137 119.800 0.040 0.000 2.421 154 Q HA 0.364 4.328 4.340 -0.626 0.000 0.242 154 Q C -0.655 175.352 176.000 0.012 0.000 1.024 154 Q CA -0.004 55.819 55.803 0.034 0.000 0.891 154 Q CB 1.349 30.115 28.738 0.048 0.000 1.222 154 Q HN 0.614 nan 8.270 nan 0.000 0.483 155 M N 2.201 121.811 119.600 0.018 0.000 2.999 155 M HA 0.245 4.349 4.480 -0.626 0.000 0.206 155 M C -0.946 175.359 176.300 0.008 0.000 1.111 155 M CA -0.337 54.973 55.300 0.017 0.000 0.946 155 M CB 0.784 33.408 32.600 0.039 0.000 1.330 155 M HN 0.189 nan 8.290 nan 0.000 0.533 156 D N 1.840 122.237 120.400 -0.005 0.000 2.339 156 D HA 0.409 4.673 4.640 -0.626 0.000 0.241 156 D C 1.005 177.265 176.300 -0.067 0.000 1.183 156 D CA 0.806 54.791 54.000 -0.026 0.000 0.859 156 D CB 1.466 42.258 40.800 -0.015 0.000 1.067 156 D HN 0.713 nan 8.370 nan 0.000 0.484 157 G N 3.575 112.297 108.800 -0.129 0.000 2.601 157 G HA2 -0.309 3.275 3.960 -0.626 0.000 0.306 157 G HA3 -0.309 3.275 3.960 -0.626 0.000 0.306 157 G C 0.445 175.156 174.900 -0.316 0.000 1.172 157 G CA -0.144 44.758 45.100 -0.330 0.000 0.966 157 G HN 0.684 nan 8.290 nan 0.000 0.542 158 H N 0.674 119.761 119.070 0.028 0.000 2.486 158 H HA 0.556 4.736 4.556 -0.626 0.000 0.284 158 H C 0.380 175.720 175.328 0.019 0.000 1.103 158 H CA 0.385 56.451 56.048 0.031 0.000 1.089 158 H CB 0.238 30.020 29.762 0.034 0.000 1.603 158 H HN 0.390 nan 8.280 nan 0.000 0.557 159 I N 1.623 122.238 120.570 0.075 0.000 2.548 159 I HA 0.159 3.953 4.170 -0.626 0.000 0.287 159 I C -0.818 175.299 176.117 -0.001 0.000 1.103 159 I CA -0.604 60.717 61.300 0.035 0.000 1.049 159 I CB 3.306 41.327 38.000 0.034 0.000 1.232 159 I HN -0.024 nan 8.210 nan 0.000 0.429 160 L N 5.944 127.143 121.223 -0.040 0.000 2.287 160 L HA 0.589 4.553 4.340 -0.626 0.000 0.287 160 L C -1.304 175.483 176.870 -0.138 0.000 1.022 160 L CA -0.124 54.669 54.840 -0.079 0.000 0.814 160 L CB 1.190 43.199 42.059 -0.084 0.000 1.217 160 L HN 0.512 nan 8.230 nan 0.000 0.420 161 D N 3.010 123.341 120.400 -0.115 0.000 2.498 161 D HA 0.656 4.920 4.640 -0.626 0.000 0.247 161 D C -1.048 175.128 176.300 -0.207 0.000 1.070 161 D CA 0.031 53.951 54.000 -0.133 0.000 0.842 161 D CB 2.091 42.867 40.800 -0.040 0.000 1.361 161 D HN 0.627 nan 8.370 nan 0.000 0.484 162 S N 2.102 117.644 115.700 -0.264 0.000 2.671 162 S HA 0.332 4.426 4.470 -0.626 0.000 0.277 162 S C 0.809 175.350 174.600 -0.098 0.000 1.165 162 S CA -0.826 57.117 58.200 -0.429 0.000 0.822 162 S CB 1.741 64.568 63.200 -0.622 0.000 1.150 162 S HN 0.364 nan 8.310 nan 0.000 0.479 163 K N 0.015 120.516 120.400 0.168 0.000 2.063 163 K HA -0.023 3.921 4.320 -0.626 0.000 0.208 163 K C 1.132 177.750 176.600 0.030 0.000 1.048 163 K CA 1.230 57.606 56.287 0.148 0.000 0.928 163 K CB -0.053 32.571 32.500 0.206 0.000 0.713 163 K HN 0.487 nan 8.250 nan 0.000 0.442 164 R N -1.489 119.015 120.500 0.008 0.000 2.446 164 R HA 0.099 4.064 4.340 -0.626 0.000 0.254 164 R C -0.543 175.716 176.300 -0.068 0.000 0.918 164 R CA -0.010 56.102 56.100 0.020 0.000 1.069 164 R CB 0.481 30.867 30.300 0.144 0.000 1.194 164 R HN 0.135 nan 8.270 nan 0.000 0.534 165 Y N 0.288 120.332 120.300 -0.426 0.000 2.401 165 Y HA 0.591 4.765 4.550 -0.627 0.000 0.330 165 Y C -1.712 173.892 175.900 -0.494 0.000 1.071 165 Y CA -1.534 56.175 58.100 -0.651 0.000 1.049 165 Y CB 1.703 39.419 38.460 -1.241 0.000 1.239 165 Y HN 0.039 nan 8.280 nan 0.000 0.437 166 A N 4.736 127.056 122.820 -0.834 0.000 2.414 166 A HA 0.853 4.797 4.320 -0.626 0.000 0.306 166 A C -1.977 175.229 177.584 -0.629 0.000 1.054 166 A CA -0.706 50.962 52.037 -0.615 0.000 0.724 166 A CB 1.492 20.291 19.000 -0.334 0.000 1.267 166 A HN 0.558 nan 8.150 nan 0.000 0.418 167 V N 2.996 122.643 119.914 -0.445 0.000 2.444 167 V HA 0.475 4.219 4.120 -0.626 0.000 0.294 167 V C -0.640 175.402 176.094 -0.087 0.000 1.022 167 V CA -0.108 62.034 62.300 -0.264 0.000 0.850 167 V CB 1.165 32.853 31.823 -0.224 0.000 0.992 167 V HN 0.721 nan 8.190 nan 0.000 0.426 168 I N 3.671 124.224 120.570 -0.027 0.000 2.410 168 I HA 0.528 4.322 4.170 -0.626 0.000 0.286 168 I C 0.861 176.986 176.117 0.014 0.000 1.009 168 I CA -0.433 60.875 61.300 0.013 0.000 1.111 168 I CB 1.952 39.970 38.000 0.030 0.000 1.262 168 I HN 0.722 nan 8.210 nan 0.000 0.443 169 G N 5.178 114.005 108.800 0.045 0.000 2.372 169 G HA2 0.618 4.202 3.960 -0.626 0.000 0.286 169 G HA3 0.618 4.202 3.960 -0.626 0.000 0.286 169 G C -0.393 174.500 174.900 -0.011 0.000 1.153 169 G CA -0.026 45.087 45.100 0.022 0.000 0.985 169 G HN 0.791 nan 8.290 nan 0.000 0.429 170 A N 2.734 125.523 122.820 -0.052 0.000 2.594 170 A HA 0.557 4.501 4.320 -0.626 0.000 0.296 170 A C -1.163 176.334 177.584 -0.145 0.000 1.061 170 A CA -0.733 51.259 52.037 -0.075 0.000 0.689 170 A CB 1.630 20.578 19.000 -0.087 0.000 1.280 170 A HN 0.553 nan 8.150 nan 0.000 0.406 171 D N 1.755 122.091 120.400 -0.107 0.000 2.317 171 D HA 0.326 4.590 4.640 -0.626 0.000 0.252 171 D C 0.950 177.135 176.300 -0.192 0.000 1.174 171 D CA -0.183 53.724 54.000 -0.155 0.000 0.866 171 D CB 0.952 41.776 40.800 0.039 0.000 1.127 171 D HN 0.445 nan 8.370 nan 0.000 0.467 172 L N 3.554 124.623 121.223 -0.258 0.000 2.456 172 L HA -0.059 3.905 4.340 -0.626 0.000 0.224 172 L C 2.129 178.912 176.870 -0.144 0.000 1.148 172 L CA 0.684 55.405 54.840 -0.198 0.000 0.825 172 L CB -0.088 41.875 42.059 -0.160 0.000 0.937 172 L HN 0.254 nan 8.230 nan 0.000 0.450 173 R N -0.799 119.643 120.500 -0.097 0.000 2.297 173 R HA -0.001 3.964 4.340 -0.626 0.000 0.197 173 R C 0.210 176.467 176.300 -0.072 0.000 0.943 173 R CA 0.180 56.248 56.100 -0.053 0.000 1.038 173 R CB 0.001 30.303 30.300 0.004 0.000 0.957 173 R HN 0.069 nan 8.270 nan 0.000 0.484 174 D N 0.627 120.965 120.400 -0.104 0.000 2.479 174 D HA 0.113 4.377 4.640 -0.626 0.000 0.247 174 D C 0.773 176.957 176.300 -0.194 0.000 1.119 174 D CA -0.187 53.747 54.000 -0.111 0.000 0.922 174 D CB 0.656 41.413 40.800 -0.072 0.000 1.014 174 D HN -0.008 nan 8.370 nan 0.000 0.510 175 L N 1.748 122.828 121.223 -0.238 0.000 2.156 175 L HA -0.114 3.850 4.340 -0.626 0.000 0.208 175 L C 2.452 179.100 176.870 -0.370 0.000 1.095 175 L CA 0.980 55.557 54.840 -0.437 0.000 0.770 175 L CB -0.344 41.454 42.059 -0.436 0.000 0.914 175 L HN 0.330 nan 8.230 nan 0.000 0.439 176 S N -0.587 115.003 115.700 -0.183 0.000 2.368 176 S HA -0.246 3.848 4.470 -0.626 0.000 0.224 176 S C 1.883 176.425 174.600 -0.097 0.000 1.029 176 S CA 1.242 59.381 58.200 -0.100 0.000 0.988 176 S CB -0.355 62.816 63.200 -0.048 0.000 0.838 176 S HN 0.501 nan 8.310 nan 0.000 0.462 177 E N 0.868 121.004 120.200 -0.106 0.000 2.077 177 E HA -0.167 3.807 4.350 -0.626 0.000 0.193 177 E C 2.115 178.648 176.600 -0.111 0.000 0.989 177 E CA 1.328 57.678 56.400 -0.083 0.000 0.800 177 E CB -0.296 29.362 29.700 -0.070 0.000 0.746 177 E HN 0.516 nan 8.360 nan 0.000 0.452 178 L N 1.873 122.974 121.223 -0.203 0.000 1.989 178 L HA -0.200 3.764 4.340 -0.626 0.000 0.211 178 L C 2.446 179.209 176.870 -0.178 0.000 1.071 178 L CA 2.466 57.152 54.840 -0.256 0.000 0.749 178 L CB -0.684 41.090 42.059 -0.475 0.000 0.890 178 L HN 0.206 nan 8.230 nan 0.000 0.431 179 E N -0.672 119.422 120.200 -0.176 0.000 2.058 179 E HA -0.320 3.655 4.350 -0.626 0.000 0.194 179 E C 2.129 178.768 176.600 0.065 0.000 0.997 179 E CA 1.514 57.981 56.400 0.112 0.000 0.801 179 E CB -0.235 29.626 29.700 0.269 0.000 0.746 179 E HN 0.715 nan 8.360 nan 0.000 0.450 180 E N 0.572 120.780 120.200 0.014 0.000 2.058 180 E HA -0.250 3.724 4.350 -0.626 0.000 0.194 180 E C 2.017 178.629 176.600 0.020 0.000 0.997 180 E CA 1.458 57.868 56.400 0.016 0.000 0.801 180 E CB 0.045 29.747 29.700 0.002 0.000 0.746 180 E HN 0.130 nan 8.360 nan 0.000 0.450 181 K N 0.139 120.544 120.400 0.008 0.000 2.057 181 K HA -0.114 3.830 4.320 -0.626 0.000 0.207 181 K C 2.320 178.945 176.600 0.042 0.000 1.049 181 K CA 1.294 57.594 56.287 0.022 0.000 0.931 181 K CB -0.121 32.384 32.500 0.008 0.000 0.714 181 K HN 0.192 nan 8.250 nan 0.000 0.440 182 L N 1.070 122.308 121.223 0.025 0.000 2.017 182 L HA -0.216 3.748 4.340 -0.626 0.000 0.208 182 L C 2.294 179.174 176.870 0.017 0.000 1.073 182 L CA 1.455 56.293 54.840 -0.004 0.000 0.745 182 L CB -0.266 41.761 42.059 -0.053 0.000 0.894 182 L HN 0.113 nan 8.230 nan 0.000 0.432 183 K N -0.068 120.350 120.400 0.030 0.000 2.097 183 K HA -0.183 3.761 4.320 -0.626 0.000 0.206 183 K C 2.125 178.764 176.600 0.066 0.000 1.049 183 K CA 1.187 57.498 56.287 0.040 0.000 0.933 183 K CB -0.054 32.464 32.500 0.030 0.000 0.717 183 K HN 0.215 nan 8.250 nan 0.000 0.442 184 K N 0.127 120.565 120.400 0.064 0.000 2.152 184 K HA -0.117 3.827 4.320 -0.626 0.000 0.206 184 K C 1.387 178.045 176.600 0.097 0.000 1.048 184 K CA 1.004 57.333 56.287 0.069 0.000 0.933 184 K CB -0.046 32.487 32.500 0.055 0.000 0.721 184 K HN 0.174 nan 8.250 nan 0.000 0.447 185 C N 1.414 120.800 119.300 0.144 0.000 2.396 185 C HA 0.169 4.254 4.460 -0.626 0.000 0.334 185 C C 0.427 175.600 174.990 0.305 0.000 1.313 185 C CA -0.603 58.541 59.018 0.210 0.000 1.719 185 C CB -2.094 25.810 27.740 0.273 0.000 1.893 185 C HN 0.570 nan 8.230 nan 0.000 0.589 186 N N 0.327 119.156 118.700 0.215 0.000 2.754 186 N HA -0.219 4.145 4.740 -0.626 0.000 0.248 186 N C -0.150 175.541 175.510 0.301 0.000 1.093 186 N CA 0.413 53.588 53.050 0.208 0.000 0.699 186 N CB -1.029 37.561 38.487 0.171 0.000 1.016 186 N HN 0.727 nan 8.380 nan 0.000 0.552 187 M N 0.453 120.174 119.600 0.202 0.000 2.251 187 M HA 0.101 4.205 4.480 -0.626 0.000 0.346 187 M C -0.066 176.271 176.300 0.061 0.000 1.499 187 M CA -0.136 55.165 55.300 0.002 0.000 1.128 187 M CB 0.203 32.538 32.600 -0.443 0.000 1.809 187 M HN 0.248 nan 8.290 nan 0.000 0.464 188 N N 3.209 121.983 118.700 0.123 0.000 2.457 188 N HA 0.152 4.516 4.740 -0.626 0.000 0.250 188 N C 0.611 176.200 175.510 0.132 0.000 0.982 188 N CA -0.148 52.962 53.050 0.100 0.000 0.941 188 N CB 1.263 39.813 38.487 0.105 0.000 1.120 188 N HN 0.724 nan 8.380 nan 0.000 0.505 189 T N 0.358 114.940 114.554 0.046 0.000 3.163 189 T HA -0.040 3.934 4.350 -0.626 0.000 0.260 189 T C 0.944 175.701 174.700 0.094 0.000 1.156 189 T CA 0.746 62.852 62.100 0.010 0.000 1.072 189 T CB 0.072 68.758 68.868 -0.303 0.000 0.937 189 T HN 0.362 nan 8.240 nan 0.000 0.528 190 Q N 0.310 120.151 119.800 0.069 0.000 2.424 190 Q HA 0.370 4.334 4.340 -0.626 0.000 0.204 190 Q C 0.707 176.739 176.000 0.054 0.000 0.933 190 Q CA 0.140 55.974 55.803 0.052 0.000 0.929 190 Q CB 0.041 28.798 28.738 0.031 0.000 1.037 190 Q HN 0.550 nan 8.270 nan 0.000 0.511 191 L N 2.446 123.706 121.223 0.062 0.000 2.375 191 L HA 0.259 4.224 4.340 -0.626 0.000 0.271 191 L C -2.117 174.781 176.870 0.045 0.000 1.107 191 L CA -2.032 52.803 54.840 -0.008 0.000 0.806 191 L CB 0.618 42.648 42.059 -0.048 0.000 1.146 191 L HN -0.159 nan 8.230 nan 0.000 0.447 192 P HA 0.047 nan 4.420 nan 0.000 0.264 192 P C -1.037 176.368 177.300 0.176 0.000 1.193 192 P CA 0.155 63.324 63.100 0.113 0.000 0.763 192 P CB 0.499 32.235 31.700 0.061 0.000 0.810 193 T N 3.928 118.502 114.554 0.033 0.000 2.879 193 T HA 0.418 4.392 4.350 -0.626 0.000 0.290 193 T C -0.709 173.726 174.700 -0.443 0.000 0.993 193 T CA -0.446 61.481 62.100 -0.289 0.000 0.975 193 T CB 0.761 69.045 68.868 -0.972 0.000 0.981 193 T HN 0.135 nan 8.240 nan 0.000 0.439 194 L N 4.901 125.714 121.223 -0.683 0.000 2.264 194 L HA 0.674 4.638 4.340 -0.626 0.000 0.289 194 L C -1.499 175.019 176.870 -0.586 0.000 1.044 194 L CA -0.408 53.886 54.840 -0.910 0.000 0.807 194 L CB 0.227 41.409 42.059 -1.462 0.000 1.192 194 L HN 0.505 nan 8.230 nan 0.000 0.425 195 L N 6.390 127.290 121.223 -0.538 0.000 2.334 195 L HA 0.608 4.572 4.340 -0.626 0.000 0.276 195 L C -0.511 175.826 176.870 -0.888 0.000 1.014 195 L CA -0.120 54.370 54.840 -0.582 0.000 0.815 195 L CB 1.734 43.566 42.059 -0.379 0.000 1.268 195 L HN 0.498 nan 8.230 nan 0.000 0.428 196 I N 2.039 122.197 120.570 -0.687 0.000 2.498 196 I HA 0.707 4.501 4.170 -0.626 0.000 0.290 196 I C -0.451 175.426 176.117 -0.400 0.000 1.032 196 I CA -0.598 60.373 61.300 -0.548 0.000 1.073 196 I CB 2.145 39.966 38.000 -0.300 0.000 1.251 196 I HN 0.661 nan 8.210 nan 0.000 0.426 197 A N 5.058 127.717 122.820 -0.269 0.000 2.646 197 A HA 0.396 4.340 4.320 -0.626 0.000 0.312 197 A C -0.503 177.128 177.584 0.077 0.000 1.245 197 A CA -0.425 51.609 52.037 -0.005 0.000 0.755 197 A CB 0.481 19.598 19.000 0.194 0.000 1.132 197 A HN 0.746 nan 8.150 nan 0.000 0.458 198 E N 1.475 121.718 120.200 0.073 0.000 2.014 198 E HA 0.377 4.351 4.350 -0.626 0.000 0.275 198 E C -0.440 176.282 176.600 0.203 0.000 0.997 198 E CA -0.284 56.194 56.400 0.130 0.000 0.804 198 E CB 0.263 29.979 29.700 0.027 0.000 1.090 198 E HN 0.786 nan 8.360 nan 0.000 0.401 199 C N 3.686 123.156 119.300 0.283 0.000 4.209 199 C HA -0.141 3.943 4.460 -0.626 0.000 0.305 199 C C 1.039 176.185 174.990 0.260 0.000 1.339 199 C CA 0.298 59.473 59.018 0.261 0.000 2.062 199 C CB -2.200 25.740 27.740 0.334 0.000 1.307 199 C HN 0.716 nan 8.230 nan 0.000 0.706 200 V N -0.663 119.357 119.914 0.176 0.000 3.177 200 V HA 0.056 3.800 4.120 -0.626 0.000 0.219 200 V C 1.889 178.065 176.094 0.136 0.000 1.344 200 V CA 0.994 63.435 62.300 0.236 0.000 1.324 200 V CB -0.357 31.568 31.823 0.171 0.000 1.165 200 V HN 0.547 nan 8.190 nan 0.000 0.510 201 L N 0.380 121.647 121.223 0.073 0.000 2.187 201 L HA -0.138 3.826 4.340 -0.626 0.000 0.213 201 L C 2.474 179.321 176.870 -0.037 0.000 1.100 201 L CA 1.295 56.158 54.840 0.039 0.000 0.765 201 L CB -0.577 41.505 42.059 0.039 0.000 0.904 201 L HN 0.304 nan 8.230 nan 0.000 0.437 202 V N -0.847 118.968 119.914 -0.166 0.000 2.867 202 V HA -0.271 3.473 4.120 -0.626 0.000 0.260 202 V C 1.746 177.664 176.094 -0.293 0.000 1.099 202 V CA 1.550 63.681 62.300 -0.282 0.000 1.122 202 V CB -0.462 31.113 31.823 -0.412 0.000 0.708 202 V HN 0.418 nan 8.190 nan 0.000 0.490 203 Y N -0.098 120.239 120.300 0.061 0.000 2.466 203 Y HA 0.302 4.480 4.550 -0.621 0.000 0.272 203 Y C 1.069 177.009 175.900 0.068 0.000 1.169 203 Y CA -0.164 57.980 58.100 0.072 0.000 1.285 203 Y CB 0.044 38.565 38.460 0.101 0.000 1.078 203 Y HN 0.341 nan 8.280 nan 0.000 0.523 204 M N -0.912 118.774 119.600 0.144 0.000 2.777 204 M HA 0.549 4.653 4.480 -0.626 0.000 0.307 204 M C 0.101 176.434 176.300 0.055 0.000 1.228 204 M CA -1.048 54.313 55.300 0.102 0.000 0.871 204 M CB 1.267 33.916 32.600 0.081 0.000 1.721 204 M HN -0.051 nan 8.290 nan 0.000 0.487 205 T N -2.051 112.530 114.554 0.044 0.000 2.856 205 T HA 0.269 4.244 4.350 -0.626 0.000 0.306 205 T C -2.157 172.550 174.700 0.012 0.000 1.062 205 T CA -1.028 61.086 62.100 0.025 0.000 1.083 205 T CB 0.129 69.010 68.868 0.022 0.000 0.984 205 T HN 0.522 nan 8.240 nan 0.000 0.542 206 P HA -0.100 nan 4.420 nan 0.000 0.217 206 P C 1.425 178.725 177.300 -0.001 0.000 1.148 206 P CA 1.110 64.206 63.100 -0.006 0.000 0.828 206 P CB 0.094 31.788 31.700 -0.011 0.000 0.783 207 E N -0.341 119.861 120.200 0.004 0.000 2.072 207 E HA -0.225 3.749 4.350 -0.626 0.000 0.191 207 E C 2.016 178.623 176.600 0.012 0.000 0.985 207 E CA 1.025 57.430 56.400 0.007 0.000 0.801 207 E CB -0.226 29.478 29.700 0.007 0.000 0.750 207 E HN 0.243 nan 8.360 nan 0.000 0.452 208 Q N 0.026 119.834 119.800 0.014 0.000 2.084 208 Q HA -0.146 3.818 4.340 -0.626 0.000 0.202 208 Q C 2.398 178.409 176.000 0.019 0.000 0.978 208 Q CA 1.962 57.774 55.803 0.015 0.000 0.844 208 Q CB -0.026 28.724 28.738 0.020 0.000 0.898 208 Q HN 0.316 nan 8.270 nan 0.000 0.426 209 S N 0.194 115.905 115.700 0.018 0.000 2.387 209 S HA -0.034 4.060 4.470 -0.626 0.000 0.226 209 S C 2.160 176.763 174.600 0.005 0.000 1.026 209 S CA 0.691 58.900 58.200 0.015 0.000 0.972 209 S CB -0.279 62.922 63.200 0.002 0.000 0.814 209 S HN 0.362 nan 8.310 nan 0.000 0.477 210 A N 3.054 125.876 122.820 0.003 0.000 1.908 210 A HA -0.129 3.816 4.320 -0.626 0.000 0.218 210 A C 2.147 179.757 177.584 0.043 0.000 1.181 210 A CA 1.779 53.822 52.037 0.010 0.000 0.627 210 A CB -0.970 18.035 19.000 0.007 0.000 0.818 210 A HN 0.553 nan 8.150 nan 0.000 0.445 211 N N -0.292 118.436 118.700 0.047 0.000 2.166 211 N HA -0.128 4.237 4.740 -0.626 0.000 0.186 211 N C 1.555 177.146 175.510 0.135 0.000 1.019 211 N CA 1.414 54.508 53.050 0.073 0.000 0.856 211 N CB -0.556 37.956 38.487 0.043 0.000 0.993 211 N HN 0.425 nan 8.380 nan 0.000 0.426 212 L N 1.055 122.348 121.223 0.117 0.000 2.046 212 L HA 0.001 3.965 4.340 -0.626 0.000 0.208 212 L C 1.961 179.016 176.870 0.309 0.000 1.077 212 L CA 1.277 56.239 54.840 0.203 0.000 0.747 212 L CB -0.663 41.478 42.059 0.137 0.000 0.896 212 L HN 0.110 nan 8.230 nan 0.000 0.432 213 L N -0.627 120.680 121.223 0.141 0.000 2.046 213 L HA -0.216 3.748 4.340 -0.626 0.000 0.208 213 L C 2.593 179.649 176.870 0.309 0.000 1.077 213 L CA 1.430 56.346 54.840 0.127 0.000 0.747 213 L CB -0.550 41.472 42.059 -0.061 0.000 0.896 213 L HN 0.256 nan 8.230 nan 0.000 0.432 214 K N -0.256 120.259 120.400 0.191 0.000 2.057 214 K HA -0.243 3.701 4.320 -0.626 0.000 0.206 214 K C 1.879 178.539 176.600 0.101 0.000 1.050 214 K CA 1.428 57.775 56.287 0.100 0.000 0.935 214 K CB -0.597 31.946 32.500 0.072 0.000 0.715 214 K HN 0.330 nan 8.250 nan 0.000 0.439 215 W N 0.820 122.137 121.300 0.027 0.000 2.355 215 W HA -0.161 4.122 4.660 -0.628 0.000 0.309 215 W C 1.823 178.369 176.519 0.045 0.000 1.206 215 W CA 2.564 59.916 57.345 0.012 0.000 1.284 215 W CB -0.621 28.853 29.460 0.023 0.000 1.145 215 W HN 0.107 nan 8.180 nan 0.000 0.502 216 A N 1.052 123.939 122.820 0.113 0.000 1.883 216 A HA -0.102 3.842 4.320 -0.626 0.000 0.217 216 A C 2.153 179.700 177.584 -0.061 0.000 1.186 216 A CA 2.861 54.920 52.037 0.036 0.000 0.624 216 A CB -1.642 17.755 19.000 0.661 0.000 0.822 216 A HN 0.508 nan 8.150 nan 0.000 0.444 217 A N 0.125 122.819 122.820 -0.209 0.000 1.883 217 A HA -0.225 3.719 4.320 -0.626 0.000 0.217 217 A C 1.919 179.225 177.584 -0.463 0.000 1.186 217 A CA 1.998 53.604 52.037 -0.717 0.000 0.624 217 A CB -0.704 17.729 19.000 -0.944 0.000 0.822 217 A HN 0.532 nan 8.150 nan 0.000 0.444 218 N N 0.208 118.689 118.700 -0.365 0.000 2.223 218 N HA -0.069 4.295 4.740 -0.626 0.000 0.185 218 N C 1.805 177.057 175.510 -0.430 0.000 1.016 218 N CA 1.509 54.361 53.050 -0.329 0.000 0.863 218 N CB -0.325 38.020 38.487 -0.238 0.000 0.983 218 N HN 0.459 nan 8.380 nan 0.000 0.429 219 S N -0.570 114.729 115.700 -0.668 0.000 2.436 219 S HA 0.125 4.219 4.470 -0.626 0.000 0.228 219 S C 0.020 174.037 174.600 -0.972 0.000 1.014 219 S CA 0.508 58.123 58.200 -0.974 0.000 0.950 219 S CB 0.100 62.328 63.200 -1.620 0.000 0.784 219 S HN 0.153 nan 8.310 nan 0.000 0.504 220 F N 0.874 120.632 119.950 -0.321 0.000 2.518 220 F HA 0.412 4.563 4.527 -0.626 0.000 0.323 220 F C 1.025 176.708 175.800 -0.195 0.000 1.129 220 F CA -1.260 56.611 58.000 -0.215 0.000 0.920 220 F CB 1.442 40.346 39.000 -0.161 0.000 1.160 220 F HN -0.076 nan 8.300 nan 0.000 0.440 221 E N 2.379 122.596 120.200 0.028 0.000 2.107 221 E HA 0.006 3.980 4.350 -0.626 0.000 0.191 221 E C 0.071 176.687 176.600 0.027 0.000 0.982 221 E CA 0.915 57.309 56.400 -0.010 0.000 0.809 221 E CB 0.376 30.069 29.700 -0.011 0.000 0.756 221 E HN 0.531 nan 8.360 nan 0.000 0.459 222 R N -0.042 120.509 120.500 0.086 0.000 2.360 222 R HA 0.642 4.607 4.340 -0.626 0.000 0.318 222 R C -1.172 175.220 176.300 0.153 0.000 0.950 222 R CA -0.320 55.844 56.100 0.107 0.000 0.837 222 R CB 2.090 32.444 30.300 0.091 0.000 1.165 222 R HN 0.053 nan 8.270 nan 0.000 0.458 223 A N 3.002 125.946 122.820 0.207 0.000 2.610 223 A HA 0.732 4.676 4.320 -0.626 0.000 0.291 223 A C -1.579 176.281 177.584 0.461 0.000 1.086 223 A CA -0.768 51.429 52.037 0.267 0.000 0.677 223 A CB 2.187 21.328 19.000 0.235 0.000 1.278 223 A HN 0.672 nan 8.150 nan 0.000 0.414 224 M N 0.838 120.609 119.600 0.285 0.000 2.433 224 M HA 0.765 4.870 4.480 -0.626 0.000 0.290 224 M C -2.319 173.915 176.300 -0.109 0.000 1.173 224 M CA -0.530 54.853 55.300 0.139 0.000 0.905 224 M CB 1.804 34.419 32.600 0.025 0.000 1.692 224 M HN 0.787 nan 8.290 nan 0.000 0.462 225 F N 4.687 124.356 119.950 -0.470 0.000 2.529 225 F HA 0.691 4.841 4.527 -0.629 0.000 0.320 225 F C -1.506 174.124 175.800 -0.283 0.000 1.118 225 F CA -0.606 57.085 58.000 -0.515 0.000 0.915 225 F CB 1.387 39.787 39.000 -1.000 0.000 1.161 225 F HN 0.449 nan 8.300 nan 0.000 0.445 226 I N 4.734 125.130 120.570 -0.290 0.000 2.404 226 I HA 0.323 4.117 4.170 -0.626 0.000 0.293 226 I C -1.046 175.091 176.117 0.035 0.000 0.992 226 I CA -0.776 60.498 61.300 -0.043 0.000 1.149 226 I CB 1.864 39.789 38.000 -0.125 0.000 1.315 226 I HN 0.514 nan 8.210 nan 0.000 0.446 227 N N 5.449 124.273 118.700 0.208 0.000 2.346 227 N HA 0.327 4.691 4.740 -0.626 0.000 0.289 227 N C -1.731 173.891 175.510 0.185 0.000 1.027 227 N CA -0.461 52.720 53.050 0.219 0.000 0.864 227 N CB 1.265 39.877 38.487 0.208 0.000 1.370 227 N HN 0.454 nan 8.380 nan 0.000 0.481 228 Y N 3.238 123.568 120.300 0.051 0.000 2.341 228 Y HA 0.508 4.688 4.550 -0.616 0.000 0.338 228 Y C -0.453 175.482 175.900 0.059 0.000 0.965 228 Y CA -0.297 57.828 58.100 0.042 0.000 1.108 228 Y CB 0.803 39.262 38.460 -0.002 0.000 1.180 228 Y HN 0.739 nan 8.280 nan 0.000 0.458 229 E N 2.319 122.237 120.200 -0.471 0.000 2.238 229 E HA 0.235 4.210 4.350 -0.626 0.000 0.252 229 E C -1.545 174.858 176.600 -0.328 0.000 1.317 229 E CA -1.222 55.000 56.400 -0.297 0.000 0.921 229 E CB 0.904 30.527 29.700 -0.127 0.000 1.626 229 E HN 0.509 nan 8.360 nan 0.000 0.488 230 Q N 0.106 119.735 119.800 -0.284 0.000 2.492 230 Q HA 0.584 4.548 4.340 -0.626 0.000 0.238 230 Q C -0.763 175.062 176.000 -0.293 0.000 1.045 230 Q CA -0.048 55.493 55.803 -0.437 0.000 0.934 230 Q CB 1.342 29.855 28.738 -0.375 0.000 1.276 230 Q HN 0.374 nan 8.270 nan 0.000 0.521 231 V N 1.063 120.811 119.914 -0.277 0.000 3.242 231 V HA 0.293 4.037 4.120 -0.626 0.000 0.298 231 V C -1.327 174.652 176.094 -0.191 0.000 1.352 231 V CA -0.656 61.524 62.300 -0.199 0.000 1.052 231 V CB 2.265 33.974 31.823 -0.190 0.000 1.101 231 V HN 0.930 nan 8.190 nan 0.000 0.446 232 N N 2.956 121.556 118.700 -0.166 0.000 2.725 232 N HA -0.159 4.205 4.740 -0.626 0.000 0.249 232 N C 0.573 176.083 175.510 -0.000 0.000 1.103 232 N CA 1.173 54.121 53.050 -0.169 0.000 0.707 232 N CB -0.639 37.601 38.487 -0.412 0.000 1.043 232 N HN 0.586 nan 8.380 nan 0.000 0.553 233 M N -1.276 118.333 119.600 0.014 0.000 2.619 233 M HA 0.092 4.196 4.480 -0.626 0.000 0.251 233 M C 2.084 178.406 176.300 0.037 0.000 1.106 233 M CA 0.854 56.188 55.300 0.055 0.000 1.086 233 M CB -0.748 31.838 32.600 -0.023 0.000 1.465 233 M HN 0.271 nan 8.290 nan 0.000 0.506 234 G N 0.488 109.302 108.800 0.025 0.000 2.683 234 G HA2 -0.043 3.541 3.960 -0.626 0.000 0.213 234 G HA3 -0.043 3.541 3.960 -0.626 0.000 0.213 234 G C 0.327 175.249 174.900 0.036 0.000 1.142 234 G CA -0.019 45.090 45.100 0.015 0.000 0.793 234 G HN 0.510 nan 8.290 nan 0.000 0.534 235 D N -0.707 119.740 120.400 0.079 0.000 2.414 235 D HA 0.097 4.361 4.640 -0.626 0.000 0.259 235 D C 1.631 177.992 176.300 0.103 0.000 1.269 235 D CA -0.791 53.269 54.000 0.099 0.000 1.028 235 D CB 0.538 41.415 40.800 0.128 0.000 1.093 235 D HN -0.027 nan 8.370 nan 0.000 0.545 236 R N -0.896 119.664 120.500 0.100 0.000 2.094 236 R HA -0.198 3.766 4.340 -0.626 0.000 0.239 236 R C 2.194 178.529 176.300 0.058 0.000 1.137 236 R CA 1.361 57.503 56.100 0.070 0.000 0.943 236 R CB -0.616 29.730 30.300 0.077 0.000 0.850 236 R HN 0.555 nan 8.270 nan 0.000 0.433 237 F N 0.555 120.478 119.950 -0.044 0.000 2.186 237 F HA 0.000 4.171 4.527 -0.594 0.000 0.299 237 F C 2.059 177.678 175.800 -0.300 0.000 1.090 237 F CA 1.707 59.591 58.000 -0.193 0.000 1.307 237 F CB -0.504 38.321 39.000 -0.292 0.000 1.019 237 F HN 0.144 nan 8.300 nan 0.000 0.489 238 G N -0.473 108.293 108.800 -0.057 0.000 2.418 238 G HA2 -0.223 3.361 3.960 -0.626 0.000 0.217 238 G HA3 -0.223 3.361 3.960 -0.626 0.000 0.217 238 G C 1.479 176.307 174.900 -0.121 0.000 1.158 238 G CA 0.562 45.627 45.100 -0.059 0.000 0.771 238 G HN 0.296 nan 8.290 nan 0.000 0.545 239 Q N 0.189 119.936 119.800 -0.088 0.000 2.119 239 Q HA 0.021 3.985 4.340 -0.626 0.000 0.201 239 Q C 2.716 178.628 176.000 -0.147 0.000 0.972 239 Q CA 0.675 56.424 55.803 -0.091 0.000 0.847 239 Q CB -0.253 28.453 28.738 -0.052 0.000 0.903 239 Q HN 0.592 nan 8.270 nan 0.000 0.433 240 I N 0.339 120.772 120.570 -0.229 0.000 2.179 240 I HA -0.312 3.482 4.170 -0.626 0.000 0.242 240 I C 2.458 178.382 176.117 -0.321 0.000 1.088 240 I CA 1.147 62.270 61.300 -0.295 0.000 1.357 240 I CB -0.334 37.415 38.000 -0.418 0.000 1.051 240 I HN 0.176 nan 8.210 nan 0.000 0.409 241 M N 0.251 119.597 119.600 -0.423 0.000 2.082 241 M HA -0.249 3.855 4.480 -0.626 0.000 0.258 241 M C 2.377 178.585 176.300 -0.153 0.000 1.069 241 M CA 2.095 57.216 55.300 -0.297 0.000 1.102 241 M CB -0.462 31.970 32.600 -0.281 0.000 1.336 241 M HN 0.188 nan 8.290 nan 0.000 0.404 242 I N -0.550 119.943 120.570 -0.129 0.000 2.286 242 I HA -0.243 3.551 4.170 -0.626 0.000 0.248 242 I C 2.558 178.637 176.117 -0.063 0.000 1.115 242 I CA 0.949 62.204 61.300 -0.074 0.000 1.392 242 I CB -0.477 37.487 38.000 -0.061 0.000 1.065 242 I HN 0.279 nan 8.210 nan 0.000 0.418 243 E N 1.050 121.199 120.200 -0.085 0.000 2.051 243 E HA -0.191 3.783 4.350 -0.626 0.000 0.192 243 E C 1.890 178.454 176.600 -0.059 0.000 0.991 243 E CA 1.183 57.542 56.400 -0.069 0.000 0.799 243 E CB -0.344 29.308 29.700 -0.080 0.000 0.748 243 E HN 0.462 nan 8.360 nan 0.000 0.449 244 N N 0.562 119.214 118.700 -0.078 0.000 2.223 244 N HA -0.117 4.247 4.740 -0.626 0.000 0.185 244 N C 1.992 177.489 175.510 -0.023 0.000 1.016 244 N CA 0.589 53.606 53.050 -0.056 0.000 0.863 244 N CB -0.251 38.192 38.487 -0.074 0.000 0.983 244 N HN 0.210 nan 8.380 nan 0.000 0.429 245 L N 0.238 121.452 121.223 -0.016 0.000 2.240 245 L HA 0.027 3.991 4.340 -0.626 0.000 0.211 245 L C 2.304 179.183 176.870 0.016 0.000 1.106 245 L CA 0.544 55.394 54.840 0.017 0.000 0.793 245 L CB -0.102 41.978 42.059 0.034 0.000 0.927 245 L HN 0.056 nan 8.230 nan 0.000 0.446 246 R N -0.028 120.472 120.500 -0.001 0.000 2.092 246 R HA -0.095 3.869 4.340 -0.626 0.000 0.231 246 R C 2.355 178.654 176.300 -0.001 0.000 1.119 246 R CA 1.117 57.217 56.100 0.000 0.000 0.970 246 R CB -0.108 30.186 30.300 -0.010 0.000 0.864 246 R HN 0.281 nan 8.270 nan 0.000 0.440 247 R N -0.028 120.467 120.500 -0.007 0.000 2.148 247 R HA -0.034 3.930 4.340 -0.626 0.000 0.227 247 R C 1.714 178.013 176.300 -0.000 0.000 1.103 247 R CA 0.988 57.084 56.100 -0.007 0.000 0.983 247 R CB 0.001 30.293 30.300 -0.013 0.000 0.874 247 R HN 0.131 nan 8.270 nan 0.000 0.451 248 R N 0.467 120.971 120.500 0.006 0.000 2.317 248 R HA 0.072 4.036 4.340 -0.626 0.000 0.208 248 R C 0.144 176.453 176.300 0.015 0.000 0.914 248 R CA 0.084 56.192 56.100 0.013 0.000 1.060 248 R CB 0.242 30.556 30.300 0.023 0.000 1.015 248 R HN 0.213 nan 8.270 nan 0.000 0.498 249 Q N -1.190 118.619 119.800 0.014 0.000 2.489 249 Q HA -0.214 3.750 4.340 -0.626 0.000 0.259 249 Q C -0.718 175.297 176.000 0.026 0.000 0.934 249 Q CA 0.693 56.504 55.803 0.014 0.000 1.131 249 Q CB -2.237 26.505 28.738 0.006 0.000 1.472 249 Q HN 0.398 nan 8.270 nan 0.000 0.560 250 C N 1.443 120.768 119.300 0.042 0.000 2.285 250 C HA 0.480 4.564 4.460 -0.626 0.000 0.335 250 C C 0.018 175.059 174.990 0.085 0.000 1.267 250 C CA -0.417 58.645 59.018 0.074 0.000 1.762 250 C CB 0.641 28.444 27.740 0.104 0.000 2.365 250 C HN 0.339 nan 8.230 nan 0.000 0.527 251 D N 4.168 124.627 120.400 0.098 0.000 2.217 251 D HA 0.432 4.697 4.640 -0.626 0.000 0.243 251 D C -0.661 175.719 176.300 0.133 0.000 1.054 251 D CA -0.238 53.815 54.000 0.087 0.000 0.838 251 D CB 0.952 41.790 40.800 0.063 0.000 1.162 251 D HN 0.606 nan 8.370 nan 0.000 0.472 252 L N 4.016 125.287 121.223 0.079 0.000 2.314 252 L HA 0.411 4.375 4.340 -0.626 0.000 0.275 252 L C 1.436 178.319 176.870 0.022 0.000 1.068 252 L CA -0.705 54.160 54.840 0.040 0.000 0.894 252 L CB 1.081 43.119 42.059 -0.036 0.000 1.275 252 L HN 0.589 nan 8.230 nan 0.000 0.432 253 A N 2.684 125.539 122.820 0.057 0.000 1.978 253 A HA -0.089 3.855 4.320 -0.626 0.000 0.220 253 A C 1.851 179.440 177.584 0.009 0.000 1.170 253 A CA 1.751 53.813 52.037 0.042 0.000 0.636 253 A CB -0.292 18.751 19.000 0.073 0.000 0.810 253 A HN 0.785 nan 8.150 nan 0.000 0.448 254 G N -1.372 107.417 108.800 -0.018 0.000 3.434 254 G HA2 0.283 3.867 3.960 -0.626 0.000 0.258 254 G HA3 0.283 3.867 3.960 -0.626 0.000 0.258 254 G C 0.974 175.840 174.900 -0.057 0.000 1.128 254 G CA 0.582 45.660 45.100 -0.036 0.000 0.792 254 G HN 0.267 nan 8.290 nan 0.000 0.539 255 V N 0.268 120.149 119.914 -0.055 0.000 2.568 255 V HA -0.133 3.611 4.120 -0.626 0.000 0.253 255 V C 2.501 178.562 176.094 -0.055 0.000 1.072 255 V CA 2.013 64.275 62.300 -0.064 0.000 1.084 255 V CB 0.035 31.827 31.823 -0.053 0.000 0.676 255 V HN 0.366 nan 8.190 nan 0.000 0.469 256 E N -0.202 119.973 120.200 -0.042 0.000 2.153 256 E HA -0.157 3.817 4.350 -0.626 0.000 0.194 256 E C 2.153 178.726 176.600 -0.045 0.000 0.988 256 E CA 1.746 58.124 56.400 -0.037 0.000 0.811 256 E CB -0.506 29.177 29.700 -0.027 0.000 0.746 256 E HN 0.658 nan 8.360 nan 0.000 0.466 257 T N 0.075 114.599 114.554 -0.051 0.000 3.035 257 T HA -0.069 3.906 4.350 -0.626 0.000 0.268 257 T C 1.668 176.325 174.700 -0.072 0.000 1.109 257 T CA 0.490 62.555 62.100 -0.058 0.000 1.119 257 T CB -0.184 68.649 68.868 -0.058 0.000 0.900 257 T HN 0.192 nan 8.240 nan 0.000 0.503 258 C N 1.923 121.174 119.300 -0.080 0.000 2.524 258 C HA 0.253 4.337 4.460 -0.626 0.000 0.301 258 C C 2.366 177.305 174.990 -0.086 0.000 1.296 258 C CA -0.884 58.075 59.018 -0.098 0.000 1.683 258 C CB -1.457 26.212 27.740 -0.118 0.000 1.764 258 C HN 0.554 nan 8.230 nan 0.000 0.597 259 K N 2.106 122.465 120.400 -0.068 0.000 2.032 259 K HA -0.112 3.832 4.320 -0.626 0.000 0.209 259 K C 0.895 177.454 176.600 -0.070 0.000 1.048 259 K CA 1.788 58.040 56.287 -0.058 0.000 0.927 259 K CB 0.145 32.617 32.500 -0.047 0.000 0.712 259 K HN 0.653 nan 8.250 nan 0.000 0.441 260 S N -2.627 113.027 115.700 -0.078 0.000 2.611 260 S HA 0.198 4.292 4.470 -0.626 0.000 0.268 260 S C 0.624 175.172 174.600 -0.086 0.000 1.156 260 S CA -0.987 57.162 58.200 -0.084 0.000 0.817 260 S CB 0.538 63.699 63.200 -0.067 0.000 1.122 260 S HN 0.072 nan 8.310 nan 0.000 0.466 261 L N 0.914 122.085 121.223 -0.086 0.000 2.131 261 L HA -0.063 3.901 4.340 -0.626 0.000 0.210 261 L C 2.477 179.301 176.870 -0.077 0.000 1.092 261 L CA 1.274 56.064 54.840 -0.082 0.000 0.759 261 L CB -0.564 41.451 42.059 -0.074 0.000 0.903 261 L HN 0.691 nan 8.230 nan 0.000 0.435 262 E N 0.198 120.358 120.200 -0.067 0.000 2.051 262 E HA -0.185 3.790 4.350 -0.626 0.000 0.192 262 E C 2.428 178.993 176.600 -0.059 0.000 0.991 262 E CA 1.730 58.094 56.400 -0.059 0.000 0.799 262 E CB -0.398 29.273 29.700 -0.048 0.000 0.748 262 E HN 0.559 nan 8.360 nan 0.000 0.449 263 S N 0.949 116.613 115.700 -0.059 0.000 2.383 263 S HA -0.146 3.949 4.470 -0.626 0.000 0.227 263 S C 1.877 176.438 174.600 -0.065 0.000 1.026 263 S CA 0.738 58.904 58.200 -0.056 0.000 0.981 263 S CB -0.152 63.016 63.200 -0.054 0.000 0.818 263 S HN 0.103 nan 8.310 nan 0.000 0.472 264 Q N 1.596 121.351 119.800 -0.076 0.000 2.050 264 Q HA -0.018 3.946 4.340 -0.626 0.000 0.202 264 Q C 2.226 178.171 176.000 -0.092 0.000 0.980 264 Q CA 1.431 57.183 55.803 -0.084 0.000 0.840 264 Q CB -0.369 28.317 28.738 -0.087 0.000 0.898 264 Q HN 0.670 nan 8.270 nan 0.000 0.424 265 K N 0.528 120.872 120.400 -0.093 0.000 2.097 265 K HA -0.182 3.762 4.320 -0.626 0.000 0.205 265 K C 2.026 178.582 176.600 -0.074 0.000 1.050 265 K CA 1.228 57.455 56.287 -0.100 0.000 0.938 265 K CB -0.021 32.416 32.500 -0.105 0.000 0.718 265 K HN 0.050 nan 8.250 nan 0.000 0.442 266 E N 1.751 121.916 120.200 -0.059 0.000 2.110 266 E HA -0.209 3.765 4.350 -0.626 0.000 0.193 266 E C 1.878 178.458 176.600 -0.033 0.000 0.988 266 E CA 1.379 57.756 56.400 -0.040 0.000 0.804 266 E CB -0.092 29.586 29.700 -0.036 0.000 0.745 266 E HN 0.181 nan 8.360 nan 0.000 0.458 267 R N -0.119 120.352 120.500 -0.048 0.000 2.105 267 R HA -0.111 3.853 4.340 -0.626 0.000 0.239 267 R C 2.286 178.563 176.300 -0.039 0.000 1.135 267 R CA 1.599 57.671 56.100 -0.048 0.000 0.967 267 R CB -0.320 29.937 30.300 -0.071 0.000 0.861 267 R HN 0.308 nan 8.270 nan 0.000 0.442 268 L N 0.355 121.537 121.223 -0.067 0.000 2.023 268 L HA -0.133 3.831 4.340 -0.626 0.000 0.205 268 L C 2.469 179.416 176.870 0.128 0.000 1.073 268 L CA 1.081 55.891 54.840 -0.051 0.000 0.745 268 L CB -0.434 41.517 42.059 -0.179 0.000 0.900 268 L HN 0.215 nan 8.230 nan 0.000 0.435 269 L N -0.243 121.018 121.223 0.063 0.000 2.083 269 L HA -0.167 3.797 4.340 -0.626 0.000 0.209 269 L C 2.713 179.618 176.870 0.059 0.000 1.083 269 L CA 1.473 56.357 54.840 0.074 0.000 0.752 269 L CB -0.622 41.452 42.059 0.024 0.000 0.899 269 L HN 0.401 nan 8.230 nan 0.000 0.433 270 S N -1.567 114.156 115.700 0.038 0.000 2.561 270 S HA -0.012 4.082 4.470 -0.626 0.000 0.225 270 S C 1.135 175.754 174.600 0.032 0.000 0.977 270 S CA 0.286 58.499 58.200 0.022 0.000 0.926 270 S CB -0.185 63.019 63.200 0.007 0.000 0.769 270 S HN 0.416 nan 8.310 nan 0.000 0.533 271 N N 0.907 119.651 118.700 0.074 0.000 2.467 271 N HA 0.299 4.663 4.740 -0.626 0.000 0.278 271 N C 0.749 176.284 175.510 0.041 0.000 1.306 271 N CA 0.539 53.636 53.050 0.077 0.000 0.905 271 N CB 0.941 39.490 38.487 0.103 0.000 1.236 271 N HN 0.601 nan 8.380 nan 0.000 0.509 272 G N 0.130 108.910 108.800 -0.033 0.000 2.176 272 G HA2 -0.221 3.363 3.960 -0.626 0.000 0.232 272 G HA3 -0.221 3.363 3.960 -0.626 0.000 0.232 272 G C -0.423 174.269 174.900 -0.347 0.000 0.986 272 G CA -0.524 44.449 45.100 -0.212 0.000 0.643 272 G HN 0.281 nan 8.290 nan 0.000 0.522 273 W N 0.896 122.175 121.300 -0.036 0.000 2.316 273 W HA 0.680 4.967 4.660 -0.622 0.000 0.321 273 W C 1.273 177.780 176.519 -0.020 0.000 1.203 273 W CA -0.367 56.964 57.345 -0.022 0.000 1.214 273 W CB 0.770 30.209 29.460 -0.034 0.000 1.169 273 W HN 0.136 nan 8.180 nan 0.000 0.561 274 E N 0.350 120.670 120.200 0.200 0.000 2.216 274 E HA -0.019 3.955 4.350 -0.626 0.000 0.192 274 E C 0.671 177.330 176.600 0.099 0.000 0.973 274 E CA 0.716 57.178 56.400 0.104 0.000 0.851 274 E CB 0.328 30.069 29.700 0.069 0.000 0.804 274 E HN 0.412 nan 8.360 nan 0.000 0.477 275 T N -1.572 113.062 114.554 0.133 0.000 2.907 275 T HA 0.764 4.738 4.350 -0.626 0.000 0.292 275 T C -0.808 173.893 174.700 0.002 0.000 1.043 275 T CA -0.982 61.149 62.100 0.051 0.000 1.003 275 T CB 2.255 71.150 68.868 0.045 0.000 1.084 275 T HN 0.012 nan 8.240 nan 0.000 0.483 276 A N 1.629 124.387 122.820 -0.103 0.000 2.429 276 A HA 0.729 4.673 4.320 -0.626 0.000 0.289 276 A C -0.449 176.931 177.584 -0.340 0.000 1.043 276 A CA -0.775 51.138 52.037 -0.206 0.000 0.722 276 A CB 1.466 20.386 19.000 -0.134 0.000 1.243 276 A HN 0.843 nan 8.150 nan 0.000 0.415 277 S N 0.223 115.541 115.700 -0.637 0.000 2.536 277 S HA 0.939 5.034 4.470 -0.626 0.000 0.298 277 S C -0.280 173.860 174.600 -0.768 0.000 1.083 277 S CA -0.040 57.646 58.200 -0.857 0.000 0.995 277 S CB 1.859 64.103 63.200 -1.593 0.000 1.058 277 S HN 1.941 nan 8.310 nan 0.000 0.488 278 A N 1.308 123.863 122.820 -0.440 0.000 2.547 278 A HA 0.828 4.772 4.320 -0.626 0.000 0.297 278 A C -1.524 176.048 177.584 -0.021 0.000 1.056 278 A CA -0.678 51.261 52.037 -0.164 0.000 0.688 278 A CB 1.501 20.430 19.000 -0.118 0.000 1.282 278 A HN 0.798 nan 8.150 nan 0.000 0.400 279 V N 1.940 121.898 119.914 0.074 0.000 2.841 279 V HA 0.637 4.381 4.120 -0.626 0.000 0.310 279 V C -1.199 174.891 176.094 -0.006 0.000 1.090 279 V CA -0.377 61.951 62.300 0.047 0.000 0.930 279 V CB 2.134 33.976 31.823 0.032 0.000 1.014 279 V HN 1.239 nan 8.190 nan 0.000 0.425 280 D N 5.385 125.773 120.400 -0.020 0.000 2.354 280 D HA 0.179 4.443 4.640 -0.626 0.000 0.247 280 D C 0.867 177.163 176.300 -0.007 0.000 1.138 280 D CA -0.460 53.522 54.000 -0.029 0.000 0.958 280 D CB 0.776 41.543 40.800 -0.054 0.000 1.144 280 D HN 0.336 nan 8.370 nan 0.000 0.458 281 M N 0.503 120.122 119.600 0.032 0.000 2.476 281 M HA 0.005 4.109 4.480 -0.626 0.000 0.262 281 M C 1.619 177.971 176.300 0.086 0.000 1.079 281 M CA 0.798 56.142 55.300 0.072 0.000 1.104 281 M CB -0.944 31.742 32.600 0.144 0.000 1.409 281 M HN 0.605 nan 8.290 nan 0.000 0.467 282 M N 0.636 120.269 119.600 0.055 0.000 2.156 282 M HA -0.132 3.972 4.480 -0.626 0.000 0.264 282 M C 2.012 178.384 176.300 0.120 0.000 1.067 282 M CA 1.734 57.073 55.300 0.065 0.000 1.131 282 M CB -0.408 32.198 32.600 0.010 0.000 1.368 282 M HN 0.322 nan 8.290 nan 0.000 0.416 283 E N -0.342 119.905 120.200 0.078 0.000 2.072 283 E HA -0.224 3.750 4.350 -0.626 0.000 0.191 283 E C 2.091 178.763 176.600 0.120 0.000 0.985 283 E CA 1.346 57.806 56.400 0.100 0.000 0.801 283 E CB -0.316 29.435 29.700 0.086 0.000 0.750 283 E HN 0.597 nan 8.360 nan 0.000 0.452 284 L N 0.190 121.430 121.223 0.028 0.000 2.012 284 L HA -0.229 3.736 4.340 -0.626 0.000 0.210 284 L C 2.462 179.416 176.870 0.140 0.000 1.073 284 L CA 1.815 56.638 54.840 -0.029 0.000 0.748 284 L CB -0.457 41.467 42.059 -0.226 0.000 0.891 284 L HN 0.270 nan 8.230 nan 0.000 0.431 285 Y N 0.833 121.160 120.300 0.045 0.000 2.128 285 Y HA -0.326 3.854 4.550 -0.617 0.000 0.284 285 Y C 2.373 178.323 175.900 0.084 0.000 1.154 285 Y CA 2.185 60.331 58.100 0.077 0.000 1.149 285 Y CB -0.237 38.270 38.460 0.078 0.000 0.976 285 Y HN 0.339 nan 8.280 nan 0.000 0.505 286 N N 0.284 119.137 118.700 0.254 0.000 2.364 286 N HA -0.120 4.244 4.740 -0.626 0.000 0.183 286 N C 1.203 176.768 175.510 0.092 0.000 1.022 286 N CA 1.232 54.378 53.050 0.159 0.000 0.883 286 N CB -0.230 38.355 38.487 0.162 0.000 0.965 286 N HN 0.470 nan 8.380 nan 0.000 0.438 287 R N -0.161 120.413 120.500 0.123 0.000 2.362 287 R HA 0.254 4.218 4.340 -0.626 0.000 0.227 287 R C 0.097 176.457 176.300 0.100 0.000 0.905 287 R CA -0.265 55.917 56.100 0.137 0.000 1.067 287 R CB 0.355 30.807 30.300 0.254 0.000 1.078 287 R HN 0.110 nan 8.270 nan 0.000 0.516 288 L N 2.624 123.860 121.223 0.022 0.000 2.483 288 L HA 0.078 4.042 4.340 -0.626 0.000 0.276 288 L C -1.877 174.977 176.870 -0.027 0.000 1.213 288 L CA -1.573 53.244 54.840 -0.038 0.000 0.843 288 L CB -0.013 41.940 42.059 -0.176 0.000 1.107 288 L HN -0.228 nan 8.230 nan 0.000 0.487 289 P HA 0.018 nan 4.420 nan 0.000 0.264 289 P C 0.246 177.533 177.300 -0.022 0.000 1.183 289 P CA 0.083 63.187 63.100 0.007 0.000 0.763 289 P CB 0.449 32.171 31.700 0.037 0.000 0.807 290 R N 2.904 123.395 120.500 -0.016 0.000 2.117 290 R HA -0.213 3.751 4.340 -0.626 0.000 0.243 290 R C 1.920 178.203 176.300 -0.029 0.000 1.143 290 R CA 1.918 58.003 56.100 -0.024 0.000 0.968 290 R CB -0.776 29.518 30.300 -0.009 0.000 0.863 290 R HN 0.538 nan 8.270 nan 0.000 0.444 291 A N 0.925 123.735 122.820 -0.016 0.000 1.969 291 A HA -0.143 3.801 4.320 -0.626 0.000 0.218 291 A C 1.896 179.462 177.584 -0.029 0.000 1.169 291 A CA 1.137 53.165 52.037 -0.016 0.000 0.635 291 A CB -0.116 18.885 19.000 0.001 0.000 0.810 291 A HN 0.146 nan 8.150 nan 0.000 0.445 292 E N -0.146 120.037 120.200 -0.029 0.000 2.076 292 E HA -0.064 3.910 4.350 -0.626 0.000 0.190 292 E C 2.263 178.784 176.600 -0.131 0.000 0.979 292 E CA 1.163 57.536 56.400 -0.046 0.000 0.807 292 E CB -0.474 29.238 29.700 0.020 0.000 0.761 292 E HN 0.382 nan 8.360 nan 0.000 0.454 293 V N 2.002 121.834 119.914 -0.136 0.000 2.287 293 V HA -0.288 3.456 4.120 -0.626 0.000 0.248 293 V C 2.668 178.699 176.094 -0.105 0.000 1.053 293 V CA 2.179 64.375 62.300 -0.175 0.000 1.027 293 V CB -1.018 30.693 31.823 -0.188 0.000 0.646 293 V HN 0.322 nan 8.190 nan 0.000 0.447 294 S N 0.623 116.281 115.700 -0.071 0.000 2.368 294 S HA -0.281 3.813 4.470 -0.626 0.000 0.225 294 S C 2.127 176.686 174.600 -0.068 0.000 1.030 294 S CA 1.698 59.871 58.200 -0.045 0.000 0.999 294 S CB -0.556 62.627 63.200 -0.029 0.000 0.844 294 S HN 0.572 nan 8.310 nan 0.000 0.459 295 R N 0.421 120.864 120.500 -0.095 0.000 2.080 295 R HA -0.049 3.916 4.340 -0.626 0.000 0.236 295 R C 2.174 178.357 176.300 -0.194 0.000 1.137 295 R CA 1.725 57.750 56.100 -0.125 0.000 0.943 295 R CB -0.523 29.707 30.300 -0.116 0.000 0.846 295 R HN 0.445 nan 8.270 nan 0.000 0.431 296 I N 1.687 122.105 120.570 -0.252 0.000 2.208 296 I HA -0.234 3.560 4.170 -0.626 0.000 0.245 296 I C 1.881 177.905 176.117 -0.156 0.000 1.097 296 I CA 1.648 62.759 61.300 -0.316 0.000 1.363 296 I CB -0.300 37.476 38.000 -0.374 0.000 1.051 296 I HN 0.253 nan 8.210 nan 0.000 0.413 297 E N -0.677 119.492 120.200 -0.051 0.000 2.347 297 E HA -0.133 3.842 4.350 -0.626 0.000 0.196 297 E C 2.087 178.708 176.600 0.035 0.000 1.008 297 E CA 1.090 57.514 56.400 0.040 0.000 0.852 297 E CB -0.160 29.587 29.700 0.079 0.000 0.783 297 E HN 0.530 nan 8.360 nan 0.000 0.505 298 S N 0.166 115.847 115.700 -0.032 0.000 2.562 298 S HA 0.034 4.128 4.470 -0.626 0.000 0.221 298 S C 1.815 176.374 174.600 -0.069 0.000 0.975 298 S CA 0.112 58.292 58.200 -0.034 0.000 0.918 298 S CB -0.093 63.074 63.200 -0.054 0.000 0.772 298 S HN 0.155 nan 8.310 nan 0.000 0.531 299 L N 0.263 121.403 121.223 -0.139 0.000 2.102 299 L HA 0.320 4.284 4.340 -0.626 0.000 0.202 299 L C 0.718 177.558 176.870 -0.051 0.000 1.076 299 L CA 0.797 55.520 54.840 -0.195 0.000 0.761 299 L CB -0.160 41.585 42.059 -0.523 0.000 0.921 299 L HN 0.333 nan 8.230 nan 0.000 0.444 300 E N -0.803 119.420 120.200 0.039 0.000 2.308 300 E HA 0.263 4.237 4.350 -0.626 0.000 0.275 300 E C -1.591 175.122 176.600 0.188 0.000 0.890 300 E CA -0.596 55.889 56.400 0.140 0.000 0.754 300 E CB 2.618 32.441 29.700 0.205 0.000 1.207 300 E HN -0.076 nan 8.360 nan 0.000 0.426 301 F N 3.326 123.307 119.950 0.052 0.000 2.410 301 F HA 0.421 4.575 4.527 -0.620 0.000 0.348 301 F C -1.183 174.653 175.800 0.059 0.000 1.106 301 F CA -0.738 57.290 58.000 0.047 0.000 1.163 301 F CB 0.489 39.507 39.000 0.031 0.000 1.129 301 F HN 0.259 nan 8.300 nan 0.000 0.516 302 L N 6.832 127.598 121.223 -0.762 0.000 2.406 302 L HA 0.279 4.243 4.340 -0.626 0.000 0.272 302 L C 0.063 176.357 176.870 -0.960 0.000 0.980 302 L CA -0.108 54.326 54.840 -0.676 0.000 0.831 302 L CB 1.343 43.253 42.059 -0.248 0.000 1.253 302 L HN 0.719 nan 8.230 nan 0.000 0.406 303 D N 1.568 121.472 120.400 -0.827 0.000 2.320 303 D HA 0.042 4.306 4.640 -0.626 0.000 0.228 303 D C -0.171 176.023 176.300 -0.176 0.000 0.978 303 D CA 0.756 54.494 54.000 -0.437 0.000 0.905 303 D CB 0.662 41.369 40.800 -0.154 0.000 1.051 303 D HN 0.573 nan 8.370 nan 0.000 0.471 304 E N 0.664 120.783 120.200 -0.135 0.000 2.200 304 E HA 0.127 4.101 4.350 -0.626 0.000 0.283 304 E C 0.665 177.217 176.600 -0.080 0.000 1.015 304 E CA -0.266 56.091 56.400 -0.072 0.000 0.819 304 E CB 1.496 31.171 29.700 -0.041 0.000 1.081 304 E HN 0.127 nan 8.360 nan 0.000 0.397 305 M N 1.864 121.427 119.600 -0.062 0.000 2.428 305 M HA 0.028 4.133 4.480 -0.626 0.000 0.239 305 M C 1.323 177.582 176.300 -0.069 0.000 1.121 305 M CA 0.377 55.637 55.300 -0.067 0.000 1.019 305 M CB -0.222 32.349 32.600 -0.048 0.000 1.485 305 M HN 0.410 nan 8.290 nan 0.000 0.484 306 E N 1.641 121.807 120.200 -0.057 0.000 2.047 306 E HA -0.088 3.887 4.350 -0.626 0.000 0.191 306 E C 1.923 178.466 176.600 -0.096 0.000 0.987 306 E CA 1.132 57.494 56.400 -0.064 0.000 0.799 306 E CB -0.209 29.468 29.700 -0.038 0.000 0.752 306 E HN 0.431 nan 8.360 nan 0.000 0.449 307 L N -0.085 121.097 121.223 -0.067 0.000 2.017 307 L HA -0.157 3.807 4.340 -0.626 0.000 0.208 307 L C 2.381 179.190 176.870 -0.102 0.000 1.073 307 L CA 1.240 56.043 54.840 -0.062 0.000 0.745 307 L CB -0.371 41.693 42.059 0.007 0.000 0.894 307 L HN 0.294 nan 8.230 nan 0.000 0.432 308 L N 0.504 121.670 121.223 -0.096 0.000 2.012 308 L HA -0.280 3.684 4.340 -0.626 0.000 0.210 308 L C 2.430 179.207 176.870 -0.154 0.000 1.073 308 L CA 2.255 57.018 54.840 -0.128 0.000 0.748 308 L CB -0.487 41.472 42.059 -0.167 0.000 0.891 308 L HN 0.301 nan 8.230 nan 0.000 0.431 309 E N -1.230 118.881 120.200 -0.149 0.000 2.077 309 E HA -0.251 3.723 4.350 -0.626 0.000 0.193 309 E C 2.146 178.648 176.600 -0.163 0.000 0.989 309 E CA 1.378 57.697 56.400 -0.135 0.000 0.800 309 E CB -0.151 29.487 29.700 -0.103 0.000 0.746 309 E HN 0.502 nan 8.360 nan 0.000 0.452 310 Q N -0.232 119.397 119.800 -0.285 0.000 2.050 310 Q HA -0.129 3.835 4.340 -0.626 0.000 0.202 310 Q C 2.170 177.928 176.000 -0.404 0.000 0.980 310 Q CA 0.886 56.356 55.803 -0.556 0.000 0.840 310 Q CB -0.427 27.564 28.738 -1.245 0.000 0.898 310 Q HN 0.309 nan 8.270 nan 0.000 0.424 311 L N 0.265 121.343 121.223 -0.242 0.000 2.017 311 L HA -0.109 3.855 4.340 -0.626 0.000 0.208 311 L C 2.239 179.241 176.870 0.220 0.000 1.073 311 L CA 1.595 56.494 54.840 0.098 0.000 0.745 311 L CB -0.963 41.175 42.059 0.133 0.000 0.894 311 L HN 0.249 nan 8.230 nan 0.000 0.432 312 M N -1.272 118.373 119.600 0.075 0.000 2.229 312 M HA -0.116 3.989 4.480 -0.626 0.000 0.264 312 M C 1.949 178.291 176.300 0.071 0.000 1.063 312 M CA 1.068 56.416 55.300 0.081 0.000 1.114 312 M CB -0.794 31.784 32.600 -0.038 0.000 1.387 312 M HN 0.178 nan 8.290 nan 0.000 0.420 313 R N -0.385 120.120 120.500 0.009 0.000 2.316 313 R HA -0.064 3.900 4.340 -0.626 0.000 0.202 313 R C 0.511 176.666 176.300 -0.243 0.000 1.029 313 R CA 0.840 56.880 56.100 -0.099 0.000 1.018 313 R CB -0.679 29.534 30.300 -0.146 0.000 0.888 313 R HN 0.535 nan 8.270 nan 0.000 0.471 314 H N -1.808 117.224 119.070 -0.064 0.000 2.528 314 H HA 0.251 4.762 4.556 -0.076 0.000 0.282 314 H C -0.804 174.241 175.328 -0.472 0.000 1.097 314 H CA -0.011 55.926 56.048 -0.185 0.000 1.121 314 H CB 0.218 29.916 29.762 -0.106 0.000 1.590 314 H HN -0.001 nan 8.280 nan 0.000 0.553 315 Y N -0.346 119.916 120.300 -0.062 0.000 2.545 315 Y HA 0.465 4.646 4.550 -0.615 0.000 0.348 315 Y C -0.105 175.652 175.900 -0.238 0.000 1.002 315 Y CA -1.392 56.576 58.100 -0.220 0.000 1.039 315 Y CB 1.578 39.904 38.460 -0.224 0.000 1.271 315 Y HN 0.164 nan 8.280 nan 0.000 0.467 316 C N 1.330 120.504 119.300 -0.210 0.000 2.898 316 C HA 0.863 4.947 4.460 -0.626 0.000 0.304 316 C C -1.594 173.331 174.990 -0.109 0.000 1.237 316 C CA -1.153 57.789 59.018 -0.126 0.000 1.529 316 C CB 0.984 28.657 27.740 -0.110 0.000 2.021 316 C HN 0.836 nan 8.230 nan 0.000 0.474 317 L N 2.426 123.684 121.223 0.058 0.000 2.325 317 L HA 0.782 4.746 4.340 -0.626 0.000 0.281 317 L C -0.452 176.593 176.870 0.291 0.000 1.004 317 L CA 0.081 55.036 54.840 0.190 0.000 0.823 317 L CB 0.749 42.910 42.059 0.170 0.000 1.236 317 L HN 1.061 nan 8.230 nan 0.000 0.415 318 C N 3.913 123.380 119.300 0.278 0.000 2.561 318 C HA 0.855 4.939 4.460 -0.626 0.000 0.319 318 C C -1.070 174.164 174.990 0.408 0.000 1.198 318 C CA -0.837 58.321 59.018 0.233 0.000 1.665 318 C CB 0.643 28.409 27.740 0.044 0.000 2.258 318 C HN 0.977 nan 8.230 nan 0.000 0.493 319 W N 0.714 122.006 121.300 -0.012 0.000 3.256 319 W HA 0.770 5.050 4.660 -0.634 0.000 0.324 319 W C -0.877 175.609 176.519 -0.056 0.000 1.196 319 W CA -0.745 56.580 57.345 -0.033 0.000 1.206 319 W CB 0.788 30.245 29.460 -0.004 0.000 1.385 319 W HN 0.896 nan 8.180 nan 0.000 0.522 320 A N 2.316 125.117 122.820 -0.032 0.000 2.413 320 A HA 0.943 4.887 4.320 -0.626 0.000 0.307 320 A C -0.400 177.242 177.584 0.096 0.000 1.087 320 A CA -0.349 51.623 52.037 -0.109 0.000 0.750 320 A CB 1.747 20.502 19.000 -0.409 0.000 1.296 320 A HN 1.113 nan 8.150 nan 0.000 0.423 321 T N -1.050 113.693 114.554 0.316 0.000 2.901 321 T HA 0.836 4.810 4.350 -0.626 0.000 0.293 321 T C -0.888 174.109 174.700 0.496 0.000 1.084 321 T CA -0.709 61.661 62.100 0.450 0.000 1.008 321 T CB 1.775 70.827 68.868 0.306 0.000 1.170 321 T HN 1.195 nan 8.240 nan 0.000 0.509 322 K N -0.494 120.122 120.400 0.359 0.000 2.562 322 K HA 0.590 4.534 4.320 -0.626 0.000 0.267 322 K C 0.534 177.192 176.600 0.096 0.000 0.938 322 K CA -0.654 55.716 56.287 0.139 0.000 0.840 322 K CB 1.115 33.568 32.500 -0.079 0.000 1.390 322 K HN 1.507 nan 8.250 nan 0.000 0.428 323 G N 0.999 109.828 108.800 0.050 0.000 2.233 323 G HA2 -0.286 3.298 3.960 -0.626 0.000 0.270 323 G HA3 -0.286 3.298 3.960 -0.626 0.000 0.270 323 G C 0.599 175.538 174.900 0.064 0.000 1.011 323 G CA 0.581 45.706 45.100 0.042 0.000 0.762 323 G HN 1.012 nan 8.290 nan 0.000 0.511 324 G N -0.649 108.204 108.800 0.089 0.000 3.088 324 G HA2 0.155 3.739 3.960 -0.626 0.000 0.217 324 G HA3 0.155 3.739 3.960 -0.626 0.000 0.217 324 G C 1.291 176.232 174.900 0.067 0.000 1.159 324 G CA 0.850 46.007 45.100 0.096 0.000 0.760 324 G HN 0.397 nan 8.290 nan 0.000 0.550 325 N N 1.556 120.287 118.700 0.053 0.000 2.120 325 N HA -0.094 4.270 4.740 -0.626 0.000 0.188 325 N C 2.015 177.543 175.510 0.029 0.000 1.024 325 N CA 1.051 54.125 53.050 0.041 0.000 0.852 325 N CB -0.170 38.337 38.487 0.033 0.000 1.003 325 N HN 0.503 nan 8.380 nan 0.000 0.424 326 E N 0.307 120.521 120.200 0.024 0.000 2.118 326 E HA -0.104 3.870 4.350 -0.626 0.000 0.195 326 E C 1.649 178.256 176.600 0.011 0.000 0.992 326 E CA 0.709 57.119 56.400 0.016 0.000 0.804 326 E CB -0.105 29.604 29.700 0.015 0.000 0.741 326 E HN 0.344 nan 8.360 nan 0.000 0.458 327 L N -0.716 120.513 121.223 0.011 0.000 2.446 327 L HA 0.144 4.108 4.340 -0.626 0.000 0.219 327 L C 1.349 178.218 176.870 -0.001 0.000 1.116 327 L CA 0.350 55.185 54.840 -0.008 0.000 0.844 327 L CB 0.085 42.127 42.059 -0.029 0.000 0.970 327 L HN 0.265 nan 8.230 nan 0.000 0.457 328 G N 0.209 109.023 108.800 0.024 0.000 2.182 328 G HA2 -0.269 3.315 3.960 -0.626 0.000 0.248 328 G HA3 -0.269 3.315 3.960 -0.626 0.000 0.248 328 G C 0.781 175.718 174.900 0.061 0.000 1.042 328 G CA 0.289 45.410 45.100 0.036 0.000 0.775 328 G HN 0.283 nan 8.290 nan 0.000 0.501 329 L N -0.177 121.098 121.223 0.086 0.000 2.083 329 L HA -0.087 3.877 4.340 -0.626 0.000 0.209 329 L C 2.949 179.928 176.870 0.181 0.000 1.083 329 L CA 2.190 57.118 54.840 0.147 0.000 0.752 329 L CB -0.407 41.770 42.059 0.197 0.000 0.899 329 L HN 0.642 nan 8.230 nan 0.000 0.433 330 K N 0.355 120.844 120.400 0.148 0.000 2.442 330 K HA -0.154 3.790 4.320 -0.626 0.000 0.198 330 K C 1.343 178.032 176.600 0.148 0.000 1.042 330 K CA 1.226 57.601 56.287 0.147 0.000 0.958 330 K CB -0.109 32.451 32.500 0.100 0.000 0.766 330 K HN 0.380 nan 8.250 nan 0.000 0.474 331 E N 0.870 121.145 120.200 0.125 0.000 2.442 331 E HA 0.101 4.075 4.350 -0.626 0.000 0.195 331 E C 0.086 176.761 176.600 0.125 0.000 1.030 331 E CA -0.198 56.265 56.400 0.106 0.000 0.869 331 E CB 0.077 29.815 29.700 0.063 0.000 0.857 331 E HN 0.317 nan 8.360 nan 0.000 0.505 332 I N 1.501 122.170 120.570 0.165 0.000 2.710 332 I HA -0.069 3.725 4.170 -0.626 0.000 0.286 332 I C 0.621 176.850 176.117 0.186 0.000 1.181 332 I CA 0.793 62.171 61.300 0.130 0.000 1.430 332 I CB 0.693 38.773 38.000 0.133 0.000 1.367 332 I HN -0.056 nan 8.210 nan 0.000 0.577 333 T N 4.695 119.239 114.554 -0.015 0.000 2.778 333 T HA 0.490 4.464 4.350 -0.626 0.000 0.293 333 T C -0.700 173.786 174.700 -0.356 0.000 1.144 333 T CA -0.566 61.465 62.100 -0.116 0.000 1.010 333 T CB 0.930 69.775 68.868 -0.039 0.000 1.325 333 T HN 0.361 nan 8.240 nan 0.000 0.515 334 Y N 0.000 120.098 120.300 -0.337 0.000 2.660 334 Y HA 0.000 4.180 4.550 -0.617 0.000 0.201 334 Y CA 0.000 57.914 58.100 -0.309 0.000 1.940 334 Y CB 0.000 38.277 38.460 -0.306 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758