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_D 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 3.961 3.960 0.002 0.000 0.244 25 G C 0.000 174.839 174.900 -0.101 0.000 0.946 25 G CA 0.000 45.067 45.100 -0.056 0.000 0.502 26 V N 1.574 121.412 119.914 -0.126 0.000 2.407 26 V HA 0.001 4.122 4.120 0.002 0.000 0.248 26 V C 2.407 178.390 176.094 -0.185 0.000 1.055 26 V CA 1.856 64.018 62.300 -0.230 0.000 1.049 26 V CB -0.441 31.323 31.823 -0.098 0.000 0.662 26 V HN 0.269 nan 8.190 nan 0.000 0.455 27 R N 0.090 120.496 120.500 -0.156 0.000 2.325 27 R HA 0.095 4.436 4.340 0.002 0.000 0.214 27 R C 1.792 178.044 176.300 -0.079 0.000 0.961 27 R CA 0.530 56.553 56.100 -0.127 0.000 1.086 27 R CB -0.097 30.061 30.300 -0.236 0.000 1.037 27 R HN 0.565 nan 8.270 nan 0.000 0.493 28 G N -0.491 108.260 108.800 -0.082 0.000 2.921 28 G HA2 -0.125 3.836 3.960 0.002 0.000 0.213 28 G HA3 -0.125 3.836 3.960 0.002 0.000 0.213 28 G C 1.354 176.232 174.900 -0.037 0.000 1.143 28 G CA 0.205 45.278 45.100 -0.046 0.000 0.764 28 G HN 0.311 nan 8.290 nan 0.000 0.542 29 T N -2.087 112.414 114.554 -0.088 0.000 2.867 29 T HA -0.192 4.159 4.350 0.002 0.000 0.268 29 T C 2.372 177.083 174.700 0.018 0.000 1.057 29 T CA 1.282 63.340 62.100 -0.070 0.000 1.136 29 T CB -0.772 67.919 68.868 -0.294 0.000 0.874 29 T HN 0.177 nan 8.240 nan 0.000 0.466 30 C N 1.617 120.929 119.300 0.020 0.000 2.413 30 C HA -0.062 4.399 4.460 0.002 0.000 0.276 30 C C 2.755 177.782 174.990 0.061 0.000 1.236 30 C CA 1.521 60.573 59.018 0.057 0.000 1.735 30 C CB -1.276 26.500 27.740 0.060 0.000 2.031 30 C HN 0.762 nan 8.230 nan 0.000 0.474 31 E N 0.092 120.320 120.200 0.047 0.000 2.058 31 E HA -0.288 4.064 4.350 0.002 0.000 0.194 31 E C 1.722 178.351 176.600 0.049 0.000 0.997 31 E CA 2.050 58.479 56.400 0.048 0.000 0.801 31 E CB -0.386 29.334 29.700 0.034 0.000 0.746 31 E HN 0.798 nan 8.360 nan 0.000 0.450 32 D N -0.282 120.150 120.400 0.052 0.000 2.097 32 D HA -0.155 4.486 4.640 0.002 0.000 0.195 32 D C 1.884 178.236 176.300 0.088 0.000 0.989 32 D CA 1.869 55.907 54.000 0.064 0.000 0.827 32 D CB -0.163 40.687 40.800 0.083 0.000 0.966 32 D HN 0.266 nan 8.370 nan 0.000 0.456 33 A N -0.237 122.665 122.820 0.137 0.000 1.908 33 A HA -0.171 4.150 4.320 0.002 0.000 0.218 33 A C 2.406 180.051 177.584 0.101 0.000 1.181 33 A CA 2.116 54.266 52.037 0.187 0.000 0.627 33 A CB -0.879 18.251 19.000 0.217 0.000 0.818 33 A HN 0.273 nan 8.150 nan 0.000 0.445 34 S N -0.350 115.402 115.700 0.087 0.000 2.356 34 S HA -0.093 4.378 4.470 0.002 0.000 0.223 34 S C 1.866 176.493 174.600 0.045 0.000 1.032 34 S CA 1.414 59.662 58.200 0.080 0.000 1.005 34 S CB -0.454 62.798 63.200 0.088 0.000 0.867 34 S HN 0.496 nan 8.310 nan 0.000 0.449 35 L N 0.607 121.844 121.223 0.023 0.000 2.012 35 L HA -0.194 4.147 4.340 0.002 0.000 0.210 35 L C 2.613 179.459 176.870 -0.039 0.000 1.073 35 L CA 1.103 55.944 54.840 0.001 0.000 0.748 35 L CB -0.606 41.445 42.059 -0.014 0.000 0.891 35 L HN 0.424 nan 8.230 nan 0.000 0.431 36 C N -0.354 118.863 119.300 -0.138 0.000 2.429 36 C HA -0.149 4.312 4.460 0.002 0.000 0.277 36 C C 2.769 177.543 174.990 -0.359 0.000 1.262 36 C CA 0.657 59.469 59.018 -0.343 0.000 1.733 36 C CB -0.711 26.584 27.740 -0.743 0.000 2.010 36 C HN 0.426 nan 8.230 nan 0.000 0.483 37 K N 0.402 120.660 120.400 -0.237 0.000 2.057 37 K HA -0.145 4.176 4.320 0.002 0.000 0.206 37 K C 2.331 178.879 176.600 -0.087 0.000 1.050 37 K CA 1.107 57.400 56.287 0.009 0.000 0.935 37 K CB -0.254 32.414 32.500 0.279 0.000 0.715 37 K HN 0.427 nan 8.250 nan 0.000 0.439 38 R N 0.317 120.794 120.500 -0.037 0.000 2.081 38 R HA -0.144 4.197 4.340 0.002 0.000 0.235 38 R C 2.151 178.392 176.300 -0.099 0.000 1.131 38 R CA 1.236 57.292 56.100 -0.074 0.000 0.960 38 R CB -0.277 30.013 30.300 -0.017 0.000 0.856 38 R HN 0.121 nan 8.270 nan 0.000 0.436 39 F N 0.984 120.832 119.950 -0.170 0.000 2.102 39 F HA -0.135 4.394 4.527 0.002 0.000 0.298 39 F C 2.132 177.839 175.800 -0.154 0.000 1.105 39 F CA 1.649 59.564 58.000 -0.141 0.000 1.239 39 F CB -0.480 38.450 39.000 -0.115 0.000 0.991 39 F HN 0.125 nan 8.300 nan 0.000 0.474 40 A N -0.316 122.411 122.820 -0.156 0.000 1.902 40 A HA -0.130 4.191 4.320 0.002 0.000 0.217 40 A C 2.316 179.670 177.584 -0.384 0.000 1.181 40 A CA 1.882 53.776 52.037 -0.239 0.000 0.623 40 A CB -1.392 17.457 19.000 -0.251 0.000 0.818 40 A HN 0.262 nan 8.150 nan 0.000 0.443 41 V N 1.066 120.563 119.914 -0.695 0.000 2.332 41 V HA -0.282 3.840 4.120 0.002 0.000 0.248 41 V C 3.048 178.915 176.094 -0.378 0.000 1.055 41 V CA 2.498 64.386 62.300 -0.686 0.000 1.038 41 V CB -0.984 30.440 31.823 -0.664 0.000 0.651 41 V HN 0.849 nan 8.190 nan 0.000 0.450 42 S N 0.079 115.571 115.700 -0.346 0.000 2.399 42 S HA -0.145 4.326 4.470 0.002 0.000 0.231 42 S C 1.873 176.299 174.600 -0.291 0.000 1.022 42 S CA 1.744 59.765 58.200 -0.299 0.000 0.983 42 S CB -0.668 62.349 63.200 -0.306 0.000 0.803 42 S HN 0.583 nan 8.310 nan 0.000 0.480 43 I N 1.232 121.608 120.570 -0.323 0.000 2.546 43 I HA 0.169 4.341 4.170 0.002 0.000 0.255 43 I C 1.963 177.949 176.117 -0.219 0.000 1.163 43 I CA 0.806 61.961 61.300 -0.242 0.000 1.457 43 I CB -0.496 37.415 38.000 -0.148 0.000 1.092 43 I HN 0.620 nan 8.210 nan 0.000 0.434 44 G N -0.710 107.972 108.800 -0.196 0.000 2.151 44 G HA2 -0.249 3.713 3.960 0.002 0.000 0.140 44 G HA3 -0.249 3.713 3.960 0.002 0.000 0.140 44 G C 0.422 175.228 174.900 -0.157 0.000 1.020 44 G CA -0.378 44.615 45.100 -0.179 0.000 0.688 44 G HN 0.220 nan 8.290 nan 0.000 0.500 45 Y N -0.772 119.466 120.300 -0.104 0.000 2.181 45 Y HA 0.242 4.793 4.550 0.002 0.000 0.288 45 Y C 1.669 177.821 175.900 0.420 0.000 1.146 45 Y CA 2.325 60.482 58.100 0.094 0.000 1.164 45 Y CB -0.003 38.605 38.460 0.247 0.000 0.982 45 Y HN 0.678 nan 8.280 nan 0.000 0.515 46 W N -3.198 118.304 121.300 0.337 0.000 3.042 46 W HA 0.422 5.083 4.660 0.002 0.000 0.342 46 W C -1.131 175.523 176.519 0.224 0.000 1.240 46 W CA -1.376 56.153 57.345 0.305 0.000 1.166 46 W CB 0.181 29.856 29.460 0.358 0.000 1.469 46 W HN -0.336 nan 8.180 nan 0.000 0.579 47 H N 2.035 121.292 119.070 0.312 0.000 2.562 47 H HA 0.254 4.812 4.556 0.002 0.000 0.314 47 H C -1.305 174.152 175.328 0.214 0.000 1.079 47 H CA 0.382 56.516 56.048 0.143 0.000 1.349 47 H CB 1.286 31.124 29.762 0.127 0.000 1.432 47 H HN 0.546 nan 8.280 nan 0.000 0.479 48 D N 7.446 127.624 120.400 -0.369 0.000 2.351 48 D HA 0.106 4.747 4.640 0.002 0.000 0.235 48 D C -2.188 173.871 176.300 -0.402 0.000 1.331 48 D CA -1.419 52.450 54.000 -0.218 0.000 0.959 48 D CB 1.542 42.399 40.800 0.094 0.000 1.432 48 D HN 0.356 nan 8.370 nan 0.000 0.544 49 P HA 0.038 nan 4.420 nan 0.000 0.245 49 P C 0.592 177.501 177.300 -0.652 0.000 1.212 49 P CA 0.359 63.073 63.100 -0.642 0.000 0.774 49 P CB 0.068 31.348 31.700 -0.699 0.000 0.999 50 Y N -1.123 119.080 120.300 -0.162 0.000 2.524 50 Y HA 0.223 4.774 4.550 0.002 0.000 0.270 50 Y C 2.402 178.207 175.900 -0.158 0.000 1.094 50 Y CA -0.183 57.824 58.100 -0.155 0.000 1.276 50 Y CB -0.426 37.932 38.460 -0.169 0.000 1.130 50 Y HN -0.184 nan 8.280 nan 0.000 0.536 51 I N 1.365 121.979 120.570 0.073 0.000 2.454 51 I HA -0.341 3.830 4.170 0.002 0.000 0.254 51 I C 2.375 178.486 176.117 -0.010 0.000 1.156 51 I CA 1.381 62.771 61.300 0.151 0.000 1.433 51 I CB -0.153 37.929 38.000 0.136 0.000 1.082 51 I HN 0.387 nan 8.210 nan 0.000 0.432 52 Q N -0.551 119.103 119.800 -0.242 0.000 2.234 52 Q HA -0.266 4.075 4.340 0.002 0.000 0.206 52 Q C 1.420 177.205 176.000 -0.358 0.000 0.980 52 Q CA 1.568 57.172 55.803 -0.331 0.000 0.869 52 Q CB -0.644 27.809 28.738 -0.475 0.000 0.912 52 Q HN 0.602 nan 8.270 nan 0.000 0.436 53 H N -1.244 117.666 119.070 -0.266 0.000 2.551 53 H HA 0.103 4.660 4.556 0.002 0.000 0.266 53 H C 0.607 175.655 175.328 -0.467 0.000 0.977 53 H CA 0.514 56.305 56.048 -0.428 0.000 1.163 53 H CB 0.131 29.513 29.762 -0.632 0.000 1.381 53 H HN 0.389 nan 8.280 nan 0.000 0.581 54 F N -0.509 119.455 119.950 0.024 0.000 2.724 54 F HA 0.264 4.792 4.527 0.002 0.000 0.306 54 F C 0.563 176.383 175.800 0.032 0.000 1.100 54 F CA -0.104 57.918 58.000 0.036 0.000 1.255 54 F CB 1.461 40.489 39.000 0.046 0.000 1.072 54 F HN -0.166 nan 8.300 nan 0.000 0.589 55 V N 0.591 120.602 119.914 0.161 0.000 3.167 55 V HA 0.346 4.467 4.120 0.002 0.000 0.293 55 V C -0.961 175.159 176.094 0.044 0.000 1.379 55 V CA -1.197 61.166 62.300 0.105 0.000 1.019 55 V CB 2.053 33.943 31.823 0.111 0.000 1.115 55 V HN 0.185 nan 8.190 nan 0.000 0.442 56 R N 3.540 124.061 120.500 0.036 0.000 2.707 56 R HA 0.514 4.855 4.340 0.002 0.000 0.270 56 R C -0.760 175.551 176.300 0.019 0.000 1.083 56 R CA -0.493 55.617 56.100 0.017 0.000 1.182 56 R CB 0.655 30.967 30.300 0.019 0.000 1.084 56 R HN 0.510 nan 8.270 nan 0.000 0.528 57 L N 1.535 122.767 121.223 0.016 0.000 2.261 57 L HA 0.199 4.541 4.340 0.002 0.000 0.289 57 L C -0.121 176.797 176.870 0.081 0.000 1.059 57 L CA 0.244 55.112 54.840 0.047 0.000 0.816 57 L CB 1.212 43.282 42.059 0.019 0.000 1.191 57 L HN 0.804 nan 8.230 nan 0.000 0.431 58 S N 3.725 119.494 115.700 0.115 0.000 2.563 58 S HA 0.119 4.590 4.470 0.002 0.000 0.284 58 S C 0.995 175.677 174.600 0.136 0.000 1.331 58 S CA 0.137 58.367 58.200 0.050 0.000 1.047 58 S CB 0.398 63.532 63.200 -0.111 0.000 0.859 58 S HN 0.789 nan 8.310 nan 0.000 0.514 59 K N 1.678 122.103 120.400 0.042 0.000 2.374 59 K HA 0.226 4.547 4.320 0.002 0.000 0.202 59 K C -0.095 176.539 176.600 0.056 0.000 1.040 59 K CA 0.031 56.373 56.287 0.091 0.000 1.085 59 K CB 0.511 33.039 32.500 0.047 0.000 0.873 59 K HN 0.574 nan 8.250 nan 0.000 0.539 60 E N 2.003 122.151 120.200 -0.087 0.000 2.227 60 E HA 0.184 4.535 4.350 0.002 0.000 0.282 60 E C -0.564 175.938 176.600 -0.164 0.000 1.015 60 E CA -0.468 55.868 56.400 -0.108 0.000 0.823 60 E CB 1.157 30.774 29.700 -0.138 0.000 1.081 60 E HN 0.082 nan 8.360 nan 0.000 0.396 61 R N 2.351 122.869 120.500 0.029 0.000 2.734 61 R HA 0.118 4.459 4.340 0.002 0.000 0.266 61 R C 0.244 176.547 176.300 0.003 0.000 1.044 61 R CA 0.465 56.636 56.100 0.119 0.000 1.128 61 R CB 0.314 30.696 30.300 0.137 0.000 1.010 61 R HN 0.532 nan 8.270 nan 0.000 0.461 62 K N -0.333 120.106 120.400 0.065 0.000 2.495 62 K HA 0.586 4.908 4.320 0.002 0.000 0.268 62 K C -1.233 175.431 176.600 0.106 0.000 1.008 62 K CA -1.121 55.185 56.287 0.033 0.000 0.882 62 K CB 1.366 33.835 32.500 -0.052 0.000 1.443 62 K HN 0.483 nan 8.250 nan 0.000 0.447 63 A N 1.595 124.470 122.820 0.091 0.000 2.573 63 A HA 0.120 4.441 4.320 0.002 0.000 0.250 63 A C -1.713 175.950 177.584 0.131 0.000 1.049 63 A CA -0.764 51.337 52.037 0.107 0.000 0.767 63 A CB -0.653 18.406 19.000 0.097 0.000 0.965 63 A HN 0.598 nan 8.150 nan 0.000 0.514 64 P HA -0.154 nan 4.420 nan 0.000 0.219 64 P C 0.938 178.315 177.300 0.129 0.000 1.146 64 P CA 1.417 64.617 63.100 0.166 0.000 0.808 64 P CB 0.214 32.010 31.700 0.161 0.000 0.779 65 E N -0.694 119.563 120.200 0.095 0.000 2.118 65 E HA -0.164 4.188 4.350 0.002 0.000 0.195 65 E C 1.920 178.571 176.600 0.086 0.000 0.992 65 E CA 0.998 57.438 56.400 0.067 0.000 0.804 65 E CB -0.855 28.878 29.700 0.055 0.000 0.741 65 E HN 0.285 nan 8.360 nan 0.000 0.458 66 I N 1.025 121.667 120.570 0.119 0.000 2.179 66 I HA -0.270 3.901 4.170 0.002 0.000 0.242 66 I C 1.808 178.050 176.117 0.207 0.000 1.088 66 I CA 0.861 62.260 61.300 0.166 0.000 1.357 66 I CB -0.297 37.819 38.000 0.192 0.000 1.051 66 I HN 0.134 nan 8.210 nan 0.000 0.409 67 N N 0.998 119.762 118.700 0.106 0.000 2.120 67 N HA -0.134 4.607 4.740 0.002 0.000 0.188 67 N C 1.926 177.290 175.510 -0.242 0.000 1.024 67 N CA 1.208 54.187 53.050 -0.118 0.000 0.852 67 N CB -0.337 37.948 38.487 -0.337 0.000 1.003 67 N HN 0.346 nan 8.380 nan 0.000 0.424 68 R N 0.233 120.703 120.500 -0.051 0.000 2.096 68 R HA -0.042 4.299 4.340 0.002 0.000 0.235 68 R C 2.318 178.764 176.300 0.243 0.000 1.127 68 R CA 1.250 57.468 56.100 0.198 0.000 0.968 68 R CB -0.572 29.875 30.300 0.245 0.000 0.861 68 R HN 0.245 nan 8.270 nan 0.000 0.440 69 G N 0.085 108.952 108.800 0.111 0.000 2.421 69 G HA2 -0.283 3.678 3.960 0.002 0.000 0.216 69 G HA3 -0.283 3.678 3.960 0.002 0.000 0.216 69 G C 1.066 175.931 174.900 -0.058 0.000 1.171 69 G CA 0.674 45.779 45.100 0.008 0.000 0.775 69 G HN 0.281 nan 8.290 nan 0.000 0.543 70 Y N -0.419 119.886 120.300 0.009 0.000 2.165 70 Y HA -0.097 4.454 4.550 0.002 0.000 0.286 70 Y C 2.410 178.310 175.900 0.001 0.000 1.155 70 Y CA 1.513 59.627 58.100 0.023 0.000 1.164 70 Y CB -0.428 38.142 38.460 0.184 0.000 0.978 70 Y HN 0.238 nan 8.280 nan 0.000 0.513 71 F N 0.266 120.348 119.950 0.219 0.000 2.069 71 F HA -0.262 4.266 4.527 0.002 0.000 0.298 71 F C 2.323 178.142 175.800 0.033 0.000 1.113 71 F CA 1.476 59.590 58.000 0.191 0.000 1.214 71 F CB -0.782 38.467 39.000 0.416 0.000 0.978 71 F HN -0.031 nan 8.300 nan 0.000 0.474 72 A N 0.902 123.720 122.820 -0.003 0.000 1.908 72 A HA -0.239 4.082 4.320 0.002 0.000 0.218 72 A C 2.409 179.853 177.584 -0.234 0.000 1.181 72 A CA 1.893 53.875 52.037 -0.091 0.000 0.627 72 A CB -1.007 18.112 19.000 0.199 0.000 0.818 72 A HN 0.550 nan 8.150 nan 0.000 0.445 73 R N -0.368 119.955 120.500 -0.295 0.000 2.080 73 R HA -0.129 4.213 4.340 0.002 0.000 0.236 73 R C 1.887 177.854 176.300 -0.555 0.000 1.137 73 R CA 2.194 57.959 56.100 -0.560 0.000 0.943 73 R CB -0.597 29.140 30.300 -0.938 0.000 0.846 73 R HN 0.260 nan 8.270 nan 0.000 0.431 74 V N 0.486 120.036 119.914 -0.606 0.000 2.427 74 V HA -0.210 3.911 4.120 0.002 0.000 0.248 74 V C 2.245 177.991 176.094 -0.580 0.000 1.051 74 V CA 2.227 64.123 62.300 -0.674 0.000 1.048 74 V CB -0.730 30.418 31.823 -1.126 0.000 0.666 74 V HN 0.523 nan 8.190 nan 0.000 0.456 75 H N 0.526 119.157 119.070 -0.731 0.000 2.321 75 H HA -0.080 4.477 4.556 0.002 0.000 0.300 75 H C 2.231 177.352 175.328 -0.344 0.000 1.087 75 H CA 2.040 57.740 56.048 -0.580 0.000 1.319 75 H CB -0.537 28.740 29.762 -0.808 0.000 1.379 75 H HN 0.352 nan 8.280 nan 0.000 0.501 76 G N -0.199 108.478 108.800 -0.204 0.000 2.433 76 G HA2 -0.239 3.723 3.960 0.002 0.000 0.216 76 G HA3 -0.239 3.723 3.960 0.002 0.000 0.216 76 G C 1.853 176.625 174.900 -0.214 0.000 1.186 76 G CA 1.213 46.223 45.100 -0.150 0.000 0.779 76 G HN 0.371 nan 8.290 nan 0.000 0.543 77 V N 0.883 120.655 119.914 -0.237 0.000 2.287 77 V HA -0.218 3.903 4.120 0.002 0.000 0.248 77 V C 3.053 179.013 176.094 -0.222 0.000 1.053 77 V CA 2.363 64.534 62.300 -0.216 0.000 1.027 77 V CB -0.626 31.064 31.823 -0.222 0.000 0.646 77 V HN 0.494 nan 8.190 nan 0.000 0.447 78 S N -1.189 114.350 115.700 -0.269 0.000 2.368 78 S HA -0.255 4.217 4.470 0.002 0.000 0.225 78 S C 2.074 176.533 174.600 -0.234 0.000 1.030 78 S CA 1.552 59.607 58.200 -0.240 0.000 0.999 78 S CB -0.246 62.782 63.200 -0.287 0.000 0.844 78 S HN 0.596 nan 8.310 nan 0.000 0.459 79 Q N 0.771 120.387 119.800 -0.306 0.000 2.096 79 Q HA -0.033 4.308 4.340 0.002 0.000 0.204 79 Q C 2.338 178.223 176.000 -0.191 0.000 0.982 79 Q CA 1.323 56.976 55.803 -0.250 0.000 0.850 79 Q CB -0.670 27.922 28.738 -0.243 0.000 0.901 79 Q HN 0.563 nan 8.270 nan 0.000 0.422 80 L N -0.080 121.007 121.223 -0.226 0.000 2.056 80 L HA -0.152 4.189 4.340 0.002 0.000 0.207 80 L C 2.429 179.225 176.870 -0.124 0.000 1.078 80 L CA 0.740 55.432 54.840 -0.247 0.000 0.749 80 L CB -0.447 41.400 42.059 -0.353 0.000 0.901 80 L HN 0.169 nan 8.230 nan 0.000 0.433 81 I N -0.046 120.457 120.570 -0.112 0.000 2.142 81 I HA -0.322 3.850 4.170 0.002 0.000 0.240 81 I C 2.551 178.693 176.117 0.042 0.000 1.078 81 I CA 1.526 62.804 61.300 -0.037 0.000 1.343 81 I CB -0.286 37.688 38.000 -0.044 0.000 1.046 81 I HN 0.200 nan 8.210 nan 0.000 0.405 82 K N 0.759 121.149 120.400 -0.017 0.000 2.097 82 K HA -0.142 4.179 4.320 0.002 0.000 0.206 82 K C 2.243 178.846 176.600 0.006 0.000 1.049 82 K CA 1.441 57.724 56.287 -0.007 0.000 0.933 82 K CB -0.250 32.221 32.500 -0.048 0.000 0.717 82 K HN 0.329 nan 8.250 nan 0.000 0.442 83 A N 0.960 123.775 122.820 -0.009 0.000 1.902 83 A HA -0.178 4.143 4.320 0.002 0.000 0.217 83 A C 1.988 179.601 177.584 0.049 0.000 1.181 83 A CA 1.157 53.192 52.037 -0.002 0.000 0.623 83 A CB -0.681 18.296 19.000 -0.039 0.000 0.818 83 A HN 0.365 nan 8.150 nan 0.000 0.443 84 F N 0.549 120.467 119.950 -0.053 0.000 2.102 84 F HA -0.147 4.381 4.527 0.002 0.000 0.298 84 F C 1.903 177.695 175.800 -0.013 0.000 1.105 84 F CA 1.782 59.766 58.000 -0.026 0.000 1.239 84 F CB -0.229 38.750 39.000 -0.036 0.000 0.991 84 F HN 0.139 nan 8.300 nan 0.000 0.474 85 L N -0.200 121.085 121.223 0.102 0.000 2.083 85 L HA -0.202 4.140 4.340 0.002 0.000 0.209 85 L C 2.694 179.528 176.870 -0.061 0.000 1.083 85 L CA 1.285 56.136 54.840 0.018 0.000 0.752 85 L CB -0.591 41.518 42.059 0.082 0.000 0.899 85 L HN 0.074 nan 8.230 nan 0.000 0.433 86 R N -0.223 120.249 120.500 -0.046 0.000 2.066 86 R HA -0.127 4.214 4.340 0.002 0.000 0.232 86 R C 2.382 178.632 176.300 -0.083 0.000 1.131 86 R CA 1.037 57.107 56.100 -0.051 0.000 0.955 86 R CB -0.079 30.201 30.300 -0.033 0.000 0.851 86 R HN 0.168 nan 8.270 nan 0.000 0.432 87 K N -0.076 120.253 120.400 -0.118 0.000 2.103 87 K HA -0.109 4.212 4.320 0.002 0.000 0.207 87 K C 1.979 178.472 176.600 -0.179 0.000 1.048 87 K CA 1.988 58.193 56.287 -0.136 0.000 0.930 87 K CB -0.486 31.924 32.500 -0.149 0.000 0.716 87 K HN 0.376 nan 8.250 nan 0.000 0.444 88 T N -1.632 112.752 114.554 -0.284 0.000 3.107 88 T HA 0.083 4.434 4.350 0.002 0.000 0.249 88 T C 0.178 174.820 174.700 -0.095 0.000 1.096 88 T CA -0.120 61.830 62.100 -0.249 0.000 1.012 88 T CB -0.197 68.394 68.868 -0.461 0.000 0.977 88 T HN 0.267 nan 8.240 nan 0.000 0.527 89 E N -0.377 119.777 120.200 -0.076 0.000 2.328 89 E HA -0.266 4.086 4.350 0.002 0.000 0.233 89 E C 0.418 177.026 176.600 0.014 0.000 1.219 89 E CA 0.142 56.526 56.400 -0.026 0.000 0.717 89 E CB -2.567 27.121 29.700 -0.020 0.000 1.210 89 E HN 0.741 nan 8.360 nan 0.000 0.381 90 C N -1.600 117.702 119.300 0.003 0.000 4.378 90 C HA -0.232 4.229 4.460 0.002 0.000 0.279 90 C C 0.878 175.920 174.990 0.086 0.000 1.481 90 C CA 1.199 60.244 59.018 0.044 0.000 1.849 90 C CB -2.294 25.474 27.740 0.047 0.000 1.542 90 C HN 0.762 nan 8.230 nan 0.000 0.743 91 H N 0.533 119.593 119.070 -0.017 0.000 2.914 91 H HA 0.502 5.059 4.556 0.002 0.000 0.264 91 H C 0.262 175.596 175.328 0.011 0.000 1.433 91 H CA 0.733 56.784 56.048 0.005 0.000 1.342 91 H CB -0.237 29.521 29.762 -0.006 0.000 1.582 91 H HN 0.799 nan 8.280 nan 0.000 0.525 92 C N 1.885 121.117 119.300 -0.113 0.000 3.165 92 C HA 0.455 4.916 4.460 0.002 0.000 0.345 92 C C -1.585 173.451 174.990 0.077 0.000 1.367 92 C CA -1.168 57.854 59.018 0.007 0.000 1.205 92 C CB 1.182 28.987 27.740 0.107 0.000 1.447 92 C HN 0.680 nan 8.230 nan 0.000 0.451 93 Q N 0.362 120.237 119.800 0.124 0.000 2.348 93 Q HA 0.820 5.161 4.340 0.002 0.000 0.271 93 Q C -1.112 174.909 176.000 0.035 0.000 1.067 93 Q CA -0.527 55.351 55.803 0.125 0.000 0.839 93 Q CB 2.435 31.268 28.738 0.159 0.000 1.354 93 Q HN 0.677 nan 8.270 nan 0.000 0.447 94 I N 1.491 122.042 120.570 -0.032 0.000 2.433 94 I HA 0.423 4.594 4.170 0.002 0.000 0.292 94 I C -0.929 175.017 176.117 -0.286 0.000 1.001 94 I CA -1.009 60.127 61.300 -0.273 0.000 1.119 94 I CB 1.901 39.650 38.000 -0.419 0.000 1.289 94 I HN 0.237 nan 8.210 nan 0.000 0.438 95 V N 5.128 124.868 119.914 -0.289 0.000 2.380 95 V HA 0.305 4.427 4.120 0.002 0.000 0.286 95 V C -0.280 175.677 176.094 -0.228 0.000 1.015 95 V CA -0.692 61.502 62.300 -0.178 0.000 0.834 95 V CB 1.497 33.256 31.823 -0.107 0.000 1.009 95 V HN 0.638 nan 8.190 nan 0.000 0.428 96 N N 5.324 123.906 118.700 -0.197 0.000 2.462 96 N HA 0.409 5.150 4.740 0.002 0.000 0.242 96 N C -0.788 174.692 175.510 -0.051 0.000 1.010 96 N CA -0.235 52.741 53.050 -0.123 0.000 0.939 96 N CB 0.920 39.394 38.487 -0.022 0.000 1.127 96 N HN 0.624 nan 8.380 nan 0.000 0.509 97 L N 2.168 123.352 121.223 -0.066 0.000 2.276 97 L HA 0.396 4.737 4.340 0.002 0.000 0.286 97 L C 1.351 178.217 176.870 -0.007 0.000 1.061 97 L CA -0.676 54.148 54.840 -0.026 0.000 0.807 97 L CB 1.158 43.222 42.059 0.010 0.000 1.177 97 L HN 0.724 nan 8.230 nan 0.000 0.429 98 G N 2.527 111.313 108.800 -0.024 0.000 2.298 98 G HA2 -0.267 3.694 3.960 0.002 0.000 0.287 98 G HA3 -0.267 3.694 3.960 0.002 0.000 0.287 98 G C 0.877 175.799 174.900 0.038 0.000 1.075 98 G CA 0.278 45.376 45.100 -0.003 0.000 0.960 98 G HN 0.911 nan 8.290 nan 0.000 0.502 99 A N -0.514 122.327 122.820 0.035 0.000 2.067 99 A HA 0.466 4.787 4.320 0.002 0.000 0.219 99 A C 2.893 180.515 177.584 0.063 0.000 1.158 99 A CA 1.989 54.066 52.037 0.065 0.000 0.661 99 A CB -0.557 18.502 19.000 0.098 0.000 0.801 99 A HN 2.703 nan 8.150 nan 0.000 0.452 100 G N -0.590 108.239 108.800 0.048 0.000 2.614 100 G HA2 -0.314 3.647 3.960 0.002 0.000 0.303 100 G HA3 -0.314 3.647 3.960 0.002 0.000 0.303 100 G C 0.506 175.386 174.900 -0.035 0.000 1.270 100 G CA 0.571 45.690 45.100 0.033 0.000 0.988 100 G HN 0.373 nan 8.290 nan 0.000 0.551 101 M N 1.549 121.099 119.600 -0.082 0.000 2.631 101 M HA 0.233 4.714 4.480 0.002 0.000 0.241 101 M C 0.563 176.719 176.300 -0.239 0.000 1.255 101 M CA -0.358 54.748 55.300 -0.322 0.000 0.983 101 M CB -1.237 31.214 32.600 -0.250 0.000 1.580 101 M HN 0.540 nan 8.290 nan 0.000 0.464 102 D N 1.322 121.704 120.400 -0.030 0.000 2.472 102 D HA -0.005 4.636 4.640 0.002 0.000 0.237 102 D C 1.013 177.436 176.300 0.205 0.000 1.141 102 D CA 0.762 54.825 54.000 0.104 0.000 0.875 102 D CB 1.063 41.948 40.800 0.142 0.000 1.192 102 D HN 0.354 nan 8.370 nan 0.000 0.450 103 T N -0.957 113.771 114.554 0.289 0.000 3.129 103 T HA 0.094 4.446 4.350 0.002 0.000 0.267 103 T C 1.473 176.390 174.700 0.362 0.000 1.018 103 T CA -0.377 62.014 62.100 0.485 0.000 0.903 103 T CB 0.191 69.321 68.868 0.437 0.000 1.067 103 T HN 0.282 nan 8.240 nan 0.000 0.549 104 T N 1.711 116.378 114.554 0.189 0.000 2.803 104 T HA -0.024 4.327 4.350 0.002 0.000 0.269 104 T C 1.171 175.756 174.700 -0.192 0.000 1.052 104 T CA 1.224 63.358 62.100 0.057 0.000 1.136 104 T CB -0.531 68.418 68.868 0.134 0.000 0.864 104 T HN 0.506 nan 8.240 nan 0.000 0.467 105 F N 0.873 120.407 119.950 -0.693 0.000 2.069 105 F HA -0.147 4.381 4.527 0.002 0.000 0.298 105 F C 2.073 177.414 175.800 -0.765 0.000 1.113 105 F CA 1.324 58.640 58.000 -1.140 0.000 1.214 105 F CB -0.397 37.525 39.000 -1.796 0.000 0.978 105 F HN 0.229 nan 8.300 nan 0.000 0.474 106 W N 0.853 121.764 121.300 -0.649 0.000 2.381 106 W HA -0.119 4.542 4.660 0.002 0.000 0.301 106 W C 2.587 178.780 176.519 -0.544 0.000 1.205 106 W CA 1.381 58.232 57.345 -0.824 0.000 1.285 106 W CB -1.073 27.603 29.460 -1.307 0.000 1.133 106 W HN 0.083 nan 8.180 nan 0.000 0.521 107 R N 0.196 120.664 120.500 -0.053 0.000 2.081 107 R HA -0.124 4.217 4.340 0.002 0.000 0.235 107 R C 2.293 178.583 176.300 -0.016 0.000 1.131 107 R CA 1.212 57.369 56.100 0.096 0.000 0.960 107 R CB -0.880 29.524 30.300 0.173 0.000 0.856 107 R HN 0.228 nan 8.270 nan 0.000 0.436 108 L N 0.791 121.930 121.223 -0.140 0.000 2.056 108 L HA -0.161 4.180 4.340 0.002 0.000 0.207 108 L C 2.659 179.408 176.870 -0.202 0.000 1.078 108 L CA 1.285 56.037 54.840 -0.147 0.000 0.749 108 L CB -0.397 41.571 42.059 -0.151 0.000 0.901 108 L HN 0.169 nan 8.230 nan 0.000 0.433 109 K N 0.158 120.328 120.400 -0.384 0.000 2.103 109 K HA -0.220 4.102 4.320 0.002 0.000 0.207 109 K C 1.533 178.042 176.600 -0.151 0.000 1.048 109 K CA 1.770 57.841 56.287 -0.361 0.000 0.930 109 K CB 0.027 32.157 32.500 -0.617 0.000 0.716 109 K HN 0.218 nan 8.250 nan 0.000 0.444 110 D N 0.809 121.169 120.400 -0.067 0.000 2.219 110 D HA -0.095 4.547 4.640 0.002 0.000 0.205 110 D C 0.694 177.014 176.300 0.032 0.000 0.970 110 D CA 0.983 55.009 54.000 0.044 0.000 0.851 110 D CB 0.144 41.045 40.800 0.168 0.000 0.943 110 D HN 0.372 nan 8.370 nan 0.000 0.488 111 E N 0.586 120.790 120.200 0.007 0.000 2.419 111 E HA -0.000 4.351 4.350 0.002 0.000 0.190 111 E C -0.487 176.105 176.600 -0.013 0.000 1.040 111 E CA -0.125 56.280 56.400 0.008 0.000 0.900 111 E CB 0.373 30.083 29.700 0.016 0.000 1.054 111 E HN 0.069 nan 8.360 nan 0.000 0.462 112 D N 0.692 121.075 120.400 -0.029 0.000 2.772 112 D HA -0.194 4.447 4.640 0.002 0.000 0.233 112 D C -0.743 175.536 176.300 -0.034 0.000 1.143 112 D CA 0.935 54.916 54.000 -0.033 0.000 0.700 112 D CB -1.093 39.699 40.800 -0.015 0.000 1.076 112 D HN 0.298 nan 8.370 nan 0.000 0.430 113 L N 0.628 121.819 121.223 -0.054 0.000 2.342 113 L HA 0.477 4.818 4.340 0.002 0.000 0.276 113 L C -0.489 176.341 176.870 -0.066 0.000 0.997 113 L CA -0.724 54.093 54.840 -0.038 0.000 0.838 113 L CB 1.648 43.695 42.059 -0.021 0.000 1.224 113 L HN -0.137 nan 8.230 nan 0.000 0.416 114 L N 3.190 124.395 121.223 -0.030 0.000 2.441 114 L HA 0.445 4.787 4.340 0.002 0.000 0.270 114 L C 0.312 177.215 176.870 0.055 0.000 0.973 114 L CA -0.143 54.682 54.840 -0.024 0.000 0.842 114 L CB 2.095 44.127 42.059 -0.044 0.000 1.239 114 L HN 0.644 nan 8.230 nan 0.000 0.406 115 S N 1.917 117.688 115.700 0.117 0.000 2.617 115 S HA 0.256 4.727 4.470 0.002 0.000 0.259 115 S C 1.244 175.911 174.600 0.111 0.000 1.301 115 S CA 0.109 58.389 58.200 0.133 0.000 0.984 115 S CB 0.744 64.055 63.200 0.185 0.000 0.954 115 S HN 0.586 nan 8.310 nan 0.000 0.572 116 S N 0.744 116.492 115.700 0.079 0.000 2.359 116 S HA -0.015 4.456 4.470 0.002 0.000 0.224 116 S C 0.713 175.349 174.600 0.060 0.000 1.035 116 S CA 1.406 59.639 58.200 0.054 0.000 1.018 116 S CB -0.439 62.752 63.200 -0.015 0.000 0.876 116 S HN 0.779 nan 8.310 nan 0.000 0.448 117 K N -0.789 119.648 120.400 0.062 0.000 2.542 117 K HA 0.373 4.695 4.320 0.002 0.000 0.259 117 K C -2.161 174.403 176.600 -0.059 0.000 0.932 117 K CA -0.599 55.652 56.287 -0.061 0.000 0.820 117 K CB 1.511 33.891 32.500 -0.201 0.000 1.345 117 K HN 0.127 nan 8.250 nan 0.000 0.432 118 Y N 3.878 124.029 120.300 -0.250 0.000 2.328 118 Y HA 0.495 5.046 4.550 0.002 0.000 0.337 118 Y C -1.545 174.141 175.900 -0.357 0.000 0.966 118 Y CA -0.582 57.459 58.100 -0.098 0.000 1.136 118 Y CB 0.735 39.288 38.460 0.154 0.000 1.170 118 Y HN 0.430 nan 8.280 nan 0.000 0.470 119 F N 3.786 123.645 119.950 -0.151 0.000 2.495 119 F HA 0.475 5.003 4.527 0.002 0.000 0.327 119 F C -0.285 175.439 175.800 -0.128 0.000 1.103 119 F CA -0.826 57.098 58.000 -0.126 0.000 0.949 119 F CB 1.698 40.637 39.000 -0.102 0.000 1.142 119 F HN 0.393 nan 8.300 nan 0.000 0.457 120 E N 1.843 122.091 120.200 0.079 0.000 2.212 120 E HA 0.709 5.060 4.350 0.002 0.000 0.268 120 E C -1.422 175.196 176.600 0.030 0.000 0.902 120 E CA -0.979 55.461 56.400 0.068 0.000 0.779 120 E CB 3.034 32.794 29.700 0.101 0.000 1.172 120 E HN 0.277 nan 8.360 nan 0.000 0.409 121 V N 2.362 122.284 119.914 0.012 0.000 2.588 121 V HA 0.470 4.591 4.120 0.002 0.000 0.304 121 V C -0.416 175.648 176.094 -0.051 0.000 1.042 121 V CA -0.650 61.635 62.300 -0.025 0.000 0.877 121 V CB 1.991 33.785 31.823 -0.048 0.000 0.996 121 V HN 0.720 nan 8.190 nan 0.000 0.425 122 D N 1.226 121.585 120.400 -0.068 0.000 2.692 122 D HA 0.400 5.041 4.640 0.002 0.000 0.303 122 D C -0.938 175.297 176.300 -0.109 0.000 1.278 122 D CA -0.533 53.405 54.000 -0.102 0.000 0.852 122 D CB 2.014 42.813 40.800 -0.001 0.000 1.375 122 D HN 0.242 nan 8.370 nan 0.000 0.453 123 F N 0.887 120.820 119.950 -0.029 0.000 2.595 123 F HA 0.079 4.607 4.527 0.002 0.000 0.359 123 F C -1.028 174.721 175.800 -0.085 0.000 1.147 123 F CA -0.751 57.214 58.000 -0.060 0.000 1.341 123 F CB 0.311 39.278 39.000 -0.056 0.000 1.104 123 F HN 0.274 nan 8.300 nan 0.000 0.603 124 P HA -0.285 nan 4.420 nan 0.000 0.216 124 P C 1.849 179.113 177.300 -0.059 0.000 1.154 124 P CA 1.692 64.672 63.100 -0.200 0.000 0.865 124 P CB -0.027 31.308 31.700 -0.610 0.000 0.789 125 M N -1.477 118.121 119.600 -0.003 0.000 2.159 125 M HA -0.144 4.337 4.480 0.002 0.000 0.263 125 M C 1.521 177.868 176.300 0.078 0.000 1.063 125 M CA 1.870 57.188 55.300 0.031 0.000 1.110 125 M CB -0.320 32.270 32.600 -0.017 0.000 1.374 125 M HN -0.193 nan 8.290 nan 0.000 0.411 126 I N -0.267 120.367 120.570 0.107 0.000 2.202 126 I HA -0.184 3.987 4.170 0.002 0.000 0.242 126 I C 2.408 178.591 176.117 0.111 0.000 1.091 126 I CA 1.032 62.398 61.300 0.111 0.000 1.368 126 I CB -1.510 36.569 38.000 0.132 0.000 1.058 126 I HN 0.172 nan 8.210 nan 0.000 0.410 127 V N 0.902 120.882 119.914 0.110 0.000 2.407 127 V HA -0.267 3.854 4.120 0.002 0.000 0.248 127 V C 2.582 178.770 176.094 0.156 0.000 1.055 127 V CA 2.165 64.536 62.300 0.118 0.000 1.049 127 V CB -1.140 30.746 31.823 0.104 0.000 0.662 127 V HN 0.432 nan 8.190 nan 0.000 0.455 128 T N -0.142 114.517 114.554 0.175 0.000 2.684 128 T HA -0.237 4.115 4.350 0.002 0.000 0.267 128 T C 2.057 176.862 174.700 0.174 0.000 1.036 128 T CA 1.807 64.013 62.100 0.176 0.000 1.148 128 T CB -0.255 68.715 68.868 0.170 0.000 0.863 128 T HN 0.465 nan 8.240 nan 0.000 0.436 129 R N 0.814 121.412 120.500 0.165 0.000 2.083 129 R HA -0.053 4.288 4.340 0.002 0.000 0.237 129 R C 2.608 179.071 176.300 0.272 0.000 1.137 129 R CA 1.457 57.680 56.100 0.206 0.000 0.951 129 R CB -0.234 30.164 30.300 0.163 0.000 0.851 129 R HN 0.315 nan 8.270 nan 0.000 0.434 130 K N 1.005 121.546 120.400 0.236 0.000 2.057 130 K HA -0.097 4.224 4.320 0.002 0.000 0.207 130 K C 2.068 178.883 176.600 0.359 0.000 1.049 130 K CA 1.147 57.613 56.287 0.299 0.000 0.931 130 K CB -0.020 32.573 32.500 0.155 0.000 0.714 130 K HN 0.116 nan 8.250 nan 0.000 0.440 131 L N -0.194 121.187 121.223 0.263 0.000 2.141 131 L HA -0.182 4.160 4.340 0.002 0.000 0.209 131 L C 2.532 179.543 176.870 0.235 0.000 1.094 131 L CA 1.278 56.256 54.840 0.230 0.000 0.763 131 L CB -0.683 41.475 42.059 0.165 0.000 0.908 131 L HN 0.370 nan 8.230 nan 0.000 0.437 132 H N 0.133 119.286 119.070 0.138 0.000 2.326 132 H HA -0.110 4.447 4.556 0.002 0.000 0.301 132 H C 2.429 177.811 175.328 0.091 0.000 1.081 132 H CA 1.729 57.837 56.048 0.100 0.000 1.334 132 H CB 0.061 29.877 29.762 0.090 0.000 1.385 132 H HN 0.086 nan 8.280 nan 0.000 0.504 133 S N -0.115 115.627 115.700 0.070 0.000 2.359 133 S HA -0.137 4.334 4.470 0.002 0.000 0.224 133 S C 2.348 176.879 174.600 -0.114 0.000 1.035 133 S CA 1.463 59.624 58.200 -0.066 0.000 1.018 133 S CB -0.300 62.934 63.200 0.058 0.000 0.876 133 S HN 0.398 nan 8.310 nan 0.000 0.448 134 I N 1.166 121.777 120.570 0.069 0.000 2.179 134 I HA -0.224 3.948 4.170 0.002 0.000 0.242 134 I C 2.532 178.659 176.117 0.016 0.000 1.088 134 I CA 1.297 62.647 61.300 0.082 0.000 1.357 134 I CB -0.262 37.906 38.000 0.281 0.000 1.051 134 I HN 0.206 nan 8.210 nan 0.000 0.409 135 K N 0.242 120.661 120.400 0.032 0.000 2.097 135 K HA -0.175 4.146 4.320 0.002 0.000 0.206 135 K C 2.155 178.724 176.600 -0.052 0.000 1.049 135 K CA 1.557 57.852 56.287 0.014 0.000 0.933 135 K CB -0.101 32.435 32.500 0.059 0.000 0.717 135 K HN 0.384 nan 8.250 nan 0.000 0.442 136 C N 0.952 120.169 119.300 -0.139 0.000 2.468 136 C HA 0.109 4.570 4.460 0.002 0.000 0.277 136 C C 0.388 175.280 174.990 -0.164 0.000 1.400 136 C CA 0.026 58.940 59.018 -0.173 0.000 1.770 136 C CB -0.306 27.259 27.740 -0.292 0.000 1.905 136 C HN 0.189 nan 8.230 nan 0.000 0.519 137 K N 0.584 120.865 120.400 -0.200 0.000 2.521 137 K HA 0.238 4.559 4.320 0.002 0.000 0.248 137 K C -2.134 174.324 176.600 -0.237 0.000 0.978 137 K CA -1.663 54.455 56.287 -0.281 0.000 0.947 137 K CB 1.356 33.562 32.500 -0.489 0.000 1.165 137 K HN -0.076 nan 8.250 nan 0.000 0.445 138 P HA -0.148 nan 4.420 nan 0.000 0.217 138 P C -1.501 175.741 177.300 -0.096 0.000 1.151 138 P CA 1.184 64.229 63.100 -0.091 0.000 0.849 138 P CB -0.358 31.303 31.700 -0.064 0.000 0.787 139 P HA -0.109 nan 4.420 nan 0.000 0.221 139 P C 1.302 178.543 177.300 -0.098 0.000 1.145 139 P CA 1.200 64.216 63.100 -0.139 0.000 0.795 139 P CB -0.384 31.154 31.700 -0.270 0.000 0.775 140 L N -1.276 119.812 121.223 -0.227 0.000 2.200 140 L HA -0.023 4.319 4.340 0.002 0.000 0.200 140 L C 2.509 179.527 176.870 0.246 0.000 1.072 140 L CA 1.453 56.194 54.840 -0.165 0.000 0.787 140 L CB -1.030 40.802 42.059 -0.379 0.000 0.957 140 L HN 0.028 nan 8.230 nan 0.000 0.459 141 S N -1.242 114.528 115.700 0.116 0.000 2.387 141 S HA -0.108 4.363 4.470 0.002 0.000 0.226 141 S C 2.076 176.765 174.600 0.150 0.000 1.026 141 S CA 1.159 59.449 58.200 0.150 0.000 0.972 141 S CB -0.303 62.941 63.200 0.074 0.000 0.814 141 S HN 0.236 nan 8.310 nan 0.000 0.477 142 S N 3.345 119.116 115.700 0.119 0.000 2.368 142 S HA 0.058 4.529 4.470 0.002 0.000 0.225 142 S C -0.714 173.970 174.600 0.139 0.000 1.030 142 S CA 1.330 59.594 58.200 0.108 0.000 0.999 142 S CB -1.266 61.978 63.200 0.074 0.000 0.844 142 S HN 0.490 nan 8.310 nan 0.000 0.459 143 P HA 0.027 nan 4.420 nan 0.000 0.219 143 P C 1.158 178.558 177.300 0.165 0.000 1.150 143 P CA 0.817 64.025 63.100 0.180 0.000 0.814 143 P CB -0.127 31.723 31.700 0.250 0.000 0.787 144 I N -1.382 119.301 120.570 0.187 0.000 2.202 144 I HA -0.205 3.966 4.170 0.002 0.000 0.242 144 I C 2.382 178.561 176.117 0.103 0.000 1.091 144 I CA 1.274 62.633 61.300 0.099 0.000 1.368 144 I CB -0.700 37.318 38.000 0.029 0.000 1.058 144 I HN -0.105 nan 8.210 nan 0.000 0.410 145 L N 0.529 121.822 121.223 0.117 0.000 2.083 145 L HA -0.218 4.123 4.340 0.002 0.000 0.209 145 L C 2.546 179.496 176.870 0.134 0.000 1.083 145 L CA 1.465 56.387 54.840 0.137 0.000 0.752 145 L CB -0.466 41.662 42.059 0.114 0.000 0.899 145 L HN 0.301 nan 8.230 nan 0.000 0.433 146 E N -0.109 120.156 120.200 0.108 0.000 2.147 146 E HA -0.259 4.092 4.350 0.002 0.000 0.199 146 E C 1.906 178.560 176.600 0.091 0.000 1.005 146 E CA 1.231 57.683 56.400 0.087 0.000 0.810 146 E CB -0.046 29.698 29.700 0.075 0.000 0.736 146 E HN 0.518 nan 8.360 nan 0.000 0.460 147 L N -0.614 120.679 121.223 0.116 0.000 2.640 147 L HA 0.137 4.479 4.340 0.002 0.000 0.230 147 L C 1.188 178.154 176.870 0.159 0.000 1.123 147 L CA -0.232 54.678 54.840 0.116 0.000 0.900 147 L CB 0.016 42.150 42.059 0.124 0.000 1.146 147 L HN 0.155 nan 8.230 nan 0.000 0.484 148 H N 0.001 119.095 119.070 0.040 0.000 2.505 148 H HA 0.070 4.627 4.556 0.002 0.000 0.355 148 H C 0.849 176.193 175.328 0.027 0.000 1.179 148 H CA 0.110 56.175 56.048 0.030 0.000 1.343 148 H CB 1.683 31.463 29.762 0.029 0.000 1.501 148 H HN 0.051 nan 8.280 nan 0.000 0.569 149 S N 1.997 117.457 115.700 -0.400 0.000 2.593 149 S HA 0.115 4.586 4.470 0.002 0.000 0.217 149 S C 0.004 174.348 174.600 -0.426 0.000 0.966 149 S CA -0.183 57.816 58.200 -0.335 0.000 0.914 149 S CB 0.209 63.280 63.200 -0.215 0.000 0.776 149 S HN 0.584 nan 8.310 nan 0.000 0.523 150 E N 1.009 120.811 120.200 -0.664 0.000 2.393 150 E HA 0.232 4.583 4.350 0.002 0.000 0.273 150 E C -0.966 175.604 176.600 -0.050 0.000 0.918 150 E CA -0.505 55.725 56.400 -0.284 0.000 0.773 150 E CB 1.410 30.980 29.700 -0.216 0.000 1.275 150 E HN 0.237 nan 8.360 nan 0.000 0.451 151 D N -0.556 119.847 120.400 0.006 0.000 2.355 151 D HA -0.018 4.623 4.640 0.002 0.000 0.218 151 D C 0.497 176.846 176.300 0.083 0.000 1.004 151 D CA 0.533 54.561 54.000 0.047 0.000 0.880 151 D CB 0.260 41.076 40.800 0.027 0.000 0.911 151 D HN 0.113 nan 8.370 nan 0.000 0.528 152 T N -0.466 114.153 114.554 0.109 0.000 2.916 152 T HA 0.593 4.944 4.350 0.002 0.000 0.292 152 T C -1.278 173.521 174.700 0.165 0.000 1.055 152 T CA -0.881 61.286 62.100 0.112 0.000 1.009 152 T CB 0.982 69.894 68.868 0.075 0.000 1.118 152 T HN -0.054 nan 8.240 nan 0.000 0.497 153 L N 3.384 124.667 121.223 0.101 0.000 2.296 153 L HA 0.491 4.832 4.340 0.002 0.000 0.286 153 L C 0.375 177.272 176.870 0.045 0.000 1.023 153 L CA -0.669 54.202 54.840 0.051 0.000 0.812 153 L CB 1.514 43.583 42.059 0.015 0.000 1.223 153 L HN 0.524 nan 8.230 nan 0.000 0.421 154 Q N 4.697 124.520 119.800 0.039 0.000 2.361 154 Q HA 0.336 4.677 4.340 0.002 0.000 0.250 154 Q C -0.478 175.529 176.000 0.011 0.000 1.023 154 Q CA 0.144 55.965 55.803 0.031 0.000 0.915 154 Q CB 1.121 29.883 28.738 0.039 0.000 1.238 154 Q HN 0.608 nan 8.270 nan 0.000 0.451 155 M N 2.269 121.880 119.600 0.019 0.000 3.136 155 M HA 0.229 4.710 4.480 0.002 0.000 0.240 155 M C -0.982 175.326 176.300 0.013 0.000 1.138 155 M CA -0.370 54.943 55.300 0.020 0.000 0.866 155 M CB 0.699 33.326 32.600 0.044 0.000 1.340 155 M HN 0.217 nan 8.290 nan 0.000 0.539 156 D N 1.421 121.819 120.400 -0.003 0.000 2.295 156 D HA 0.435 5.077 4.640 0.002 0.000 0.248 156 D C 1.037 177.296 176.300 -0.069 0.000 1.154 156 D CA 0.896 54.880 54.000 -0.027 0.000 0.857 156 D CB 1.433 42.221 40.800 -0.020 0.000 1.117 156 D HN 0.639 nan 8.370 nan 0.000 0.468 157 G N 3.549 112.272 108.800 -0.129 0.000 2.601 157 G HA2 -0.324 3.638 3.960 0.002 0.000 0.306 157 G HA3 -0.324 3.638 3.960 0.002 0.000 0.306 157 G C 0.568 175.290 174.900 -0.297 0.000 1.172 157 G CA 0.026 44.925 45.100 -0.334 0.000 0.966 157 G HN 0.668 nan 8.290 nan 0.000 0.542 158 H N 0.631 119.716 119.070 0.025 0.000 2.592 158 H HA 0.547 5.104 4.556 0.003 0.000 0.279 158 H C 0.516 175.853 175.328 0.016 0.000 1.089 158 H CA 0.408 56.472 56.048 0.027 0.000 1.150 158 H CB 0.391 30.171 29.762 0.029 0.000 1.575 158 H HN 0.405 nan 8.280 nan 0.000 0.547 159 I N 1.577 122.191 120.570 0.074 0.000 2.534 159 I HA 0.173 4.344 4.170 0.002 0.000 0.288 159 I C -0.822 175.295 176.117 -0.001 0.000 1.077 159 I CA -0.623 60.698 61.300 0.035 0.000 1.051 159 I CB 3.297 41.317 38.000 0.033 0.000 1.234 159 I HN -0.060 nan 8.210 nan 0.000 0.425 160 L N 5.918 127.117 121.223 -0.040 0.000 2.287 160 L HA 0.594 4.935 4.340 0.002 0.000 0.287 160 L C -1.390 175.395 176.870 -0.142 0.000 1.022 160 L CA -0.134 54.657 54.840 -0.081 0.000 0.814 160 L CB 1.215 43.220 42.059 -0.090 0.000 1.217 160 L HN 0.520 nan 8.230 nan 0.000 0.420 161 D N 3.004 123.332 120.400 -0.119 0.000 2.649 161 D HA 0.634 5.275 4.640 0.002 0.000 0.249 161 D C -1.025 175.148 176.300 -0.212 0.000 1.112 161 D CA 0.015 53.934 54.000 -0.136 0.000 0.850 161 D CB 2.107 42.884 40.800 -0.039 0.000 1.399 161 D HN 0.621 nan 8.370 nan 0.000 0.503 162 S N 2.252 117.787 115.700 -0.275 0.000 2.705 162 S HA 0.364 4.835 4.470 0.002 0.000 0.280 162 S C 0.848 175.381 174.600 -0.112 0.000 1.174 162 S CA -0.795 57.129 58.200 -0.461 0.000 0.823 162 S CB 1.774 64.604 63.200 -0.616 0.000 1.162 162 S HN 0.344 nan 8.310 nan 0.000 0.487 163 K N 0.011 120.505 120.400 0.157 0.000 2.063 163 K HA -0.005 4.316 4.320 0.002 0.000 0.208 163 K C 1.150 177.764 176.600 0.024 0.000 1.048 163 K CA 1.181 57.559 56.287 0.152 0.000 0.928 163 K CB -0.072 32.557 32.500 0.216 0.000 0.713 163 K HN 0.470 nan 8.250 nan 0.000 0.442 164 R N -1.329 119.173 120.500 0.004 0.000 2.437 164 R HA 0.104 4.445 4.340 0.002 0.000 0.257 164 R C -0.546 175.711 176.300 -0.072 0.000 0.927 164 R CA -0.010 56.099 56.100 0.015 0.000 1.078 164 R CB 0.413 30.796 30.300 0.139 0.000 1.161 164 R HN 0.151 nan 8.270 nan 0.000 0.529 165 Y N 0.050 120.088 120.300 -0.437 0.000 2.442 165 Y HA 0.567 5.118 4.550 0.002 0.000 0.330 165 Y C -1.797 173.807 175.900 -0.493 0.000 1.100 165 Y CA -1.581 56.127 58.100 -0.654 0.000 1.034 165 Y CB 1.744 39.482 38.460 -1.203 0.000 1.285 165 Y HN 0.033 nan 8.280 nan 0.000 0.440 166 A N 4.703 127.007 122.820 -0.860 0.000 2.422 166 A HA 0.830 5.151 4.320 0.002 0.000 0.302 166 A C -2.090 175.140 177.584 -0.591 0.000 1.041 166 A CA -0.671 50.995 52.037 -0.620 0.000 0.708 166 A CB 1.456 20.267 19.000 -0.316 0.000 1.257 166 A HN 0.566 nan 8.150 nan 0.000 0.414 167 V N 2.930 122.582 119.914 -0.436 0.000 2.444 167 V HA 0.528 4.650 4.120 0.002 0.000 0.294 167 V C -0.700 175.347 176.094 -0.079 0.000 1.022 167 V CA -0.168 61.984 62.300 -0.247 0.000 0.850 167 V CB 1.303 32.994 31.823 -0.220 0.000 0.992 167 V HN 0.731 nan 8.190 nan 0.000 0.426 168 I N 3.371 123.929 120.570 -0.019 0.000 2.447 168 I HA 0.572 4.743 4.170 0.002 0.000 0.287 168 I C 0.778 176.902 176.117 0.013 0.000 1.023 168 I CA -0.230 61.079 61.300 0.016 0.000 1.083 168 I CB 2.031 40.048 38.000 0.028 0.000 1.245 168 I HN 0.722 nan 8.210 nan 0.000 0.434 169 G N 5.163 113.988 108.800 0.042 0.000 2.365 169 G HA2 0.662 4.623 3.960 0.002 0.000 0.293 169 G HA3 0.662 4.623 3.960 0.002 0.000 0.293 169 G C -0.519 174.366 174.900 -0.025 0.000 1.128 169 G CA -0.067 45.040 45.100 0.012 0.000 0.971 169 G HN 0.790 nan 8.290 nan 0.000 0.422 170 A N 2.729 125.507 122.820 -0.070 0.000 2.589 170 A HA 0.565 4.887 4.320 0.002 0.000 0.296 170 A C -1.224 176.252 177.584 -0.179 0.000 1.062 170 A CA -0.728 51.252 52.037 -0.096 0.000 0.686 170 A CB 1.688 20.628 19.000 -0.100 0.000 1.282 170 A HN 0.537 nan 8.150 nan 0.000 0.404 171 D N 1.887 122.202 120.400 -0.142 0.000 2.316 171 D HA 0.323 4.964 4.640 0.002 0.000 0.245 171 D C 0.926 177.096 176.300 -0.217 0.000 1.171 171 D CA -0.187 53.694 54.000 -0.199 0.000 0.856 171 D CB 0.903 41.709 40.800 0.011 0.000 1.090 171 D HN 0.445 nan 8.370 nan 0.000 0.476 172 L N 3.503 124.556 121.223 -0.283 0.000 2.450 172 L HA -0.057 4.284 4.340 0.002 0.000 0.224 172 L C 1.993 178.772 176.870 -0.151 0.000 1.149 172 L CA 0.700 55.413 54.840 -0.212 0.000 0.816 172 L CB -0.080 41.877 42.059 -0.170 0.000 0.932 172 L HN 0.244 nan 8.230 nan 0.000 0.449 173 R N -0.925 119.512 120.500 -0.105 0.000 2.317 173 R HA 0.030 4.372 4.340 0.002 0.000 0.208 173 R C 0.147 176.404 176.300 -0.072 0.000 0.914 173 R CA 0.059 56.125 56.100 -0.057 0.000 1.060 173 R CB 0.051 30.352 30.300 0.002 0.000 1.015 173 R HN 0.046 nan 8.270 nan 0.000 0.498 174 D N 0.767 121.103 120.400 -0.108 0.000 2.458 174 D HA 0.118 4.759 4.640 0.002 0.000 0.258 174 D C 0.817 177.003 176.300 -0.191 0.000 1.134 174 D CA -0.211 53.722 54.000 -0.111 0.000 0.915 174 D CB 0.605 41.361 40.800 -0.074 0.000 1.028 174 D HN 0.007 nan 8.370 nan 0.000 0.508 175 L N 1.527 122.612 121.223 -0.229 0.000 2.093 175 L HA -0.148 4.193 4.340 0.002 0.000 0.208 175 L C 2.464 179.121 176.870 -0.355 0.000 1.085 175 L CA 1.139 55.730 54.840 -0.414 0.000 0.755 175 L CB -0.380 41.439 42.059 -0.401 0.000 0.904 175 L HN 0.316 nan 8.230 nan 0.000 0.435 176 S N -0.739 114.855 115.700 -0.176 0.000 2.383 176 S HA -0.247 4.224 4.470 0.002 0.000 0.227 176 S C 1.836 176.379 174.600 -0.096 0.000 1.026 176 S CA 1.228 59.369 58.200 -0.098 0.000 0.981 176 S CB -0.361 62.811 63.200 -0.046 0.000 0.818 176 S HN 0.496 nan 8.310 nan 0.000 0.472 177 E N 0.906 121.043 120.200 -0.105 0.000 2.051 177 E HA -0.183 4.168 4.350 0.002 0.000 0.192 177 E C 2.097 178.628 176.600 -0.116 0.000 0.991 177 E CA 1.358 57.707 56.400 -0.086 0.000 0.799 177 E CB -0.276 29.380 29.700 -0.074 0.000 0.748 177 E HN 0.476 nan 8.360 nan 0.000 0.449 178 L N 1.789 122.887 121.223 -0.208 0.000 1.990 178 L HA -0.236 4.105 4.340 0.002 0.000 0.213 178 L C 2.378 179.135 176.870 -0.188 0.000 1.072 178 L CA 2.488 57.168 54.840 -0.267 0.000 0.755 178 L CB -0.667 41.090 42.059 -0.504 0.000 0.889 178 L HN 0.236 nan 8.230 nan 0.000 0.432 179 E N -0.683 119.403 120.200 -0.189 0.000 2.051 179 E HA -0.275 4.076 4.350 0.002 0.000 0.192 179 E C 2.023 178.653 176.600 0.051 0.000 0.991 179 E CA 1.650 58.096 56.400 0.076 0.000 0.799 179 E CB -0.162 29.670 29.700 0.220 0.000 0.748 179 E HN 0.666 nan 8.360 nan 0.000 0.449 180 E N 0.371 120.575 120.200 0.007 0.000 2.058 180 E HA -0.218 4.133 4.350 0.002 0.000 0.194 180 E C 2.162 178.771 176.600 0.015 0.000 0.997 180 E CA 1.503 57.910 56.400 0.012 0.000 0.801 180 E CB 0.009 29.710 29.700 0.001 0.000 0.746 180 E HN 0.169 nan 8.360 nan 0.000 0.450 181 K N 0.357 120.758 120.400 0.002 0.000 2.097 181 K HA -0.094 4.228 4.320 0.002 0.000 0.205 181 K C 2.184 178.802 176.600 0.030 0.000 1.050 181 K CA 0.798 57.094 56.287 0.016 0.000 0.938 181 K CB -0.061 32.443 32.500 0.006 0.000 0.718 181 K HN 0.085 nan 8.250 nan 0.000 0.442 182 L N 1.066 122.296 121.223 0.011 0.000 2.056 182 L HA -0.194 4.147 4.340 0.002 0.000 0.207 182 L C 2.261 179.126 176.870 -0.009 0.000 1.078 182 L CA 1.369 56.193 54.840 -0.027 0.000 0.749 182 L CB -0.233 41.788 42.059 -0.063 0.000 0.901 182 L HN 0.115 nan 8.230 nan 0.000 0.433 183 K N -0.027 120.384 120.400 0.018 0.000 2.097 183 K HA -0.178 4.143 4.320 0.002 0.000 0.206 183 K C 2.115 178.746 176.600 0.051 0.000 1.049 183 K CA 1.140 57.444 56.287 0.028 0.000 0.933 183 K CB -0.061 32.453 32.500 0.024 0.000 0.717 183 K HN 0.216 nan 8.250 nan 0.000 0.442 184 K N 0.183 120.614 120.400 0.051 0.000 2.160 184 K HA -0.140 4.181 4.320 0.002 0.000 0.206 184 K C 1.468 178.120 176.600 0.086 0.000 1.047 184 K CA 1.129 57.451 56.287 0.059 0.000 0.930 184 K CB -0.085 32.443 32.500 0.048 0.000 0.720 184 K HN 0.192 nan 8.250 nan 0.000 0.450 185 C N 1.514 120.890 119.300 0.127 0.000 2.525 185 C HA 0.210 4.672 4.460 0.002 0.000 0.313 185 C C -0.003 175.156 174.990 0.283 0.000 1.311 185 C CA -0.652 58.485 59.018 0.198 0.000 1.725 185 C CB -1.682 26.221 27.740 0.273 0.000 1.926 185 C HN 0.484 nan 8.230 nan 0.000 0.595 186 N N 0.242 119.054 118.700 0.188 0.000 2.754 186 N HA -0.182 4.559 4.740 0.002 0.000 0.248 186 N C -0.143 175.519 175.510 0.253 0.000 1.093 186 N CA 0.648 53.806 53.050 0.180 0.000 0.699 186 N CB -0.974 37.607 38.487 0.157 0.000 1.016 186 N HN 0.679 nan 8.380 nan 0.000 0.552 187 M N 0.879 120.567 119.600 0.147 0.000 2.246 187 M HA 0.039 4.520 4.480 0.002 0.000 0.350 187 M C 0.359 176.694 176.300 0.058 0.000 1.406 187 M CA 0.242 55.528 55.300 -0.024 0.000 1.089 187 M CB 0.297 32.649 32.600 -0.413 0.000 1.782 187 M HN 0.078 nan 8.290 nan 0.000 0.457 188 N N 3.088 121.862 118.700 0.123 0.000 2.501 188 N HA 0.147 4.888 4.740 0.002 0.000 0.245 188 N C 0.644 176.245 175.510 0.151 0.000 0.974 188 N CA -0.202 52.912 53.050 0.107 0.000 0.941 188 N CB 1.140 39.690 38.487 0.106 0.000 1.122 188 N HN 0.734 nan 8.380 nan 0.000 0.507 189 T N 0.324 114.917 114.554 0.066 0.000 3.098 189 T HA -0.073 4.278 4.350 0.002 0.000 0.266 189 T C 0.830 175.604 174.700 0.124 0.000 1.145 189 T CA 0.930 63.048 62.100 0.029 0.000 1.092 189 T CB 0.015 68.711 68.868 -0.288 0.000 0.908 189 T HN 0.364 nan 8.240 nan 0.000 0.526 190 Q N 0.263 120.120 119.800 0.095 0.000 2.360 190 Q HA 0.408 4.749 4.340 0.002 0.000 0.202 190 Q C 0.375 176.433 176.000 0.097 0.000 0.915 190 Q CA 0.062 55.914 55.803 0.081 0.000 0.943 190 Q CB 0.199 28.969 28.738 0.054 0.000 1.064 190 Q HN 0.566 nan 8.270 nan 0.000 0.511 191 L N 1.949 123.240 121.223 0.114 0.000 2.343 191 L HA 0.369 4.710 4.340 0.002 0.000 0.275 191 L C -2.204 174.721 176.870 0.093 0.000 1.056 191 L CA -2.179 52.700 54.840 0.064 0.000 0.804 191 L CB 1.116 43.176 42.059 0.003 0.000 1.203 191 L HN -0.182 nan 8.230 nan 0.000 0.440 192 P HA 0.094 nan 4.420 nan 0.000 0.267 192 P C -1.018 176.402 177.300 0.201 0.000 1.205 192 P CA 0.042 63.225 63.100 0.139 0.000 0.765 192 P CB 0.594 32.342 31.700 0.080 0.000 0.828 193 T N 3.735 118.336 114.554 0.079 0.000 2.879 193 T HA 0.435 4.786 4.350 0.002 0.000 0.290 193 T C -0.754 173.715 174.700 -0.386 0.000 0.993 193 T CA -0.435 61.523 62.100 -0.237 0.000 0.975 193 T CB 0.824 69.127 68.868 -0.942 0.000 0.981 193 T HN 0.149 nan 8.240 nan 0.000 0.439 194 L N 4.707 125.534 121.223 -0.659 0.000 2.282 194 L HA 0.714 5.056 4.340 0.002 0.000 0.288 194 L C -1.589 174.934 176.870 -0.579 0.000 1.033 194 L CA -0.412 53.883 54.840 -0.908 0.000 0.807 194 L CB 0.369 41.523 42.059 -1.509 0.000 1.209 194 L HN 0.509 nan 8.230 nan 0.000 0.423 195 L N 6.372 127.272 121.223 -0.538 0.000 2.329 195 L HA 0.610 4.952 4.340 0.002 0.000 0.279 195 L C -0.601 175.750 176.870 -0.864 0.000 1.014 195 L CA -0.138 54.351 54.840 -0.584 0.000 0.814 195 L CB 1.787 43.581 42.059 -0.443 0.000 1.257 195 L HN 0.499 nan 8.230 nan 0.000 0.424 196 I N 2.142 122.327 120.570 -0.642 0.000 2.498 196 I HA 0.703 4.874 4.170 0.002 0.000 0.290 196 I C -0.371 175.533 176.117 -0.354 0.000 1.032 196 I CA -0.591 60.407 61.300 -0.502 0.000 1.073 196 I CB 2.111 39.941 38.000 -0.283 0.000 1.251 196 I HN 0.659 nan 8.210 nan 0.000 0.426 197 A N 5.148 127.826 122.820 -0.235 0.000 2.586 197 A HA 0.417 4.738 4.320 0.002 0.000 0.320 197 A C -0.447 177.188 177.584 0.084 0.000 1.281 197 A CA -0.420 51.622 52.037 0.009 0.000 0.775 197 A CB 0.433 19.547 19.000 0.191 0.000 1.122 197 A HN 0.750 nan 8.150 nan 0.000 0.470 198 E N 1.654 121.903 120.200 0.081 0.000 2.014 198 E HA 0.346 4.698 4.350 0.002 0.000 0.275 198 E C -0.286 176.439 176.600 0.208 0.000 0.997 198 E CA -0.333 56.150 56.400 0.139 0.000 0.804 198 E CB 0.540 30.258 29.700 0.030 0.000 1.090 198 E HN 0.893 nan 8.360 nan 0.000 0.401 199 C N 4.248 123.721 119.300 0.288 0.000 3.690 199 C HA -0.151 4.311 4.460 0.002 0.000 0.295 199 C C 0.764 175.908 174.990 0.257 0.000 1.283 199 C CA 0.484 59.653 59.018 0.252 0.000 2.212 199 C CB -1.879 26.061 27.740 0.333 0.000 1.407 199 C HN 0.738 nan 8.230 nan 0.000 0.595 200 V N 1.211 121.226 119.914 0.169 0.000 3.141 200 V HA 0.071 4.192 4.120 0.002 0.000 0.225 200 V C 1.893 178.068 176.094 0.135 0.000 1.352 200 V CA 1.032 63.475 62.300 0.239 0.000 1.316 200 V CB -0.342 31.584 31.823 0.171 0.000 1.126 200 V HN 0.581 nan 8.190 nan 0.000 0.493 201 L N 0.260 121.519 121.223 0.060 0.000 2.131 201 L HA -0.110 4.231 4.340 0.002 0.000 0.210 201 L C 2.461 179.299 176.870 -0.053 0.000 1.092 201 L CA 1.242 56.099 54.840 0.028 0.000 0.759 201 L CB -0.514 41.563 42.059 0.030 0.000 0.903 201 L HN 0.296 nan 8.230 nan 0.000 0.435 202 V N -0.777 119.021 119.914 -0.193 0.000 2.867 202 V HA -0.274 3.847 4.120 0.002 0.000 0.260 202 V C 1.738 177.642 176.094 -0.317 0.000 1.099 202 V CA 1.572 63.687 62.300 -0.308 0.000 1.122 202 V CB -0.481 31.084 31.823 -0.430 0.000 0.708 202 V HN 0.417 nan 8.190 nan 0.000 0.490 203 Y N -0.220 120.115 120.300 0.059 0.000 2.466 203 Y HA 0.308 4.859 4.550 0.002 0.000 0.272 203 Y C 1.035 176.974 175.900 0.065 0.000 1.169 203 Y CA -0.141 58.001 58.100 0.069 0.000 1.285 203 Y CB 0.077 38.596 38.460 0.098 0.000 1.078 203 Y HN 0.346 nan 8.280 nan 0.000 0.523 204 M N -0.865 118.820 119.600 0.142 0.000 2.761 204 M HA 0.554 5.036 4.480 0.002 0.000 0.305 204 M C 0.072 176.403 176.300 0.052 0.000 1.235 204 M CA -1.022 54.338 55.300 0.100 0.000 0.850 204 M CB 1.425 34.075 32.600 0.083 0.000 1.744 204 M HN -0.050 nan 8.290 nan 0.000 0.480 205 T N -1.951 112.627 114.554 0.041 0.000 2.856 205 T HA 0.291 4.642 4.350 0.002 0.000 0.306 205 T C -2.170 172.535 174.700 0.009 0.000 1.062 205 T CA -1.015 61.098 62.100 0.022 0.000 1.083 205 T CB 0.121 69.001 68.868 0.020 0.000 0.984 205 T HN 0.540 nan 8.240 nan 0.000 0.542 206 P HA -0.060 nan 4.420 nan 0.000 0.218 206 P C 1.436 178.734 177.300 -0.004 0.000 1.148 206 P CA 0.965 64.059 63.100 -0.010 0.000 0.822 206 P CB 0.085 31.776 31.700 -0.015 0.000 0.784 207 E N -0.256 119.945 120.200 0.002 0.000 2.072 207 E HA -0.229 4.122 4.350 0.002 0.000 0.191 207 E C 1.999 178.606 176.600 0.011 0.000 0.985 207 E CA 1.051 57.455 56.400 0.006 0.000 0.801 207 E CB -0.184 29.520 29.700 0.006 0.000 0.750 207 E HN 0.253 nan 8.360 nan 0.000 0.452 208 Q N -0.040 119.768 119.800 0.013 0.000 2.084 208 Q HA -0.139 4.203 4.340 0.002 0.000 0.202 208 Q C 2.366 178.377 176.000 0.018 0.000 0.978 208 Q CA 1.930 57.742 55.803 0.015 0.000 0.844 208 Q CB 0.021 28.771 28.738 0.020 0.000 0.898 208 Q HN 0.298 nan 8.270 nan 0.000 0.426 209 S N 0.342 116.051 115.700 0.015 0.000 2.371 209 S HA -0.057 4.414 4.470 0.002 0.000 0.224 209 S C 2.180 176.781 174.600 0.001 0.000 1.029 209 S CA 0.713 58.920 58.200 0.011 0.000 0.978 209 S CB -0.366 62.832 63.200 -0.004 0.000 0.833 209 S HN 0.374 nan 8.310 nan 0.000 0.466 210 A N 3.331 126.151 122.820 -0.000 0.000 1.883 210 A HA -0.167 4.154 4.320 0.002 0.000 0.217 210 A C 2.132 179.742 177.584 0.043 0.000 1.186 210 A CA 1.853 53.895 52.037 0.009 0.000 0.624 210 A CB -0.988 18.015 19.000 0.006 0.000 0.822 210 A HN 0.552 nan 8.150 nan 0.000 0.444 211 N N -0.237 118.492 118.700 0.047 0.000 2.120 211 N HA -0.141 4.600 4.740 0.002 0.000 0.188 211 N C 1.575 177.166 175.510 0.135 0.000 1.024 211 N CA 1.505 54.599 53.050 0.074 0.000 0.852 211 N CB -0.622 37.891 38.487 0.043 0.000 1.003 211 N HN 0.447 nan 8.380 nan 0.000 0.424 212 L N 1.012 122.305 121.223 0.117 0.000 2.017 212 L HA -0.010 4.331 4.340 0.002 0.000 0.208 212 L C 1.995 179.058 176.870 0.321 0.000 1.073 212 L CA 1.296 56.257 54.840 0.201 0.000 0.745 212 L CB -0.648 41.491 42.059 0.133 0.000 0.894 212 L HN 0.083 nan 8.230 nan 0.000 0.432 213 L N -0.576 120.736 121.223 0.148 0.000 2.083 213 L HA -0.204 4.137 4.340 0.002 0.000 0.209 213 L C 2.589 179.656 176.870 0.329 0.000 1.083 213 L CA 1.415 56.328 54.840 0.122 0.000 0.752 213 L CB -0.523 41.461 42.059 -0.126 0.000 0.899 213 L HN 0.255 nan 8.230 nan 0.000 0.433 214 K N -0.309 120.216 120.400 0.208 0.000 2.057 214 K HA -0.251 4.071 4.320 0.002 0.000 0.206 214 K C 1.902 178.578 176.600 0.128 0.000 1.050 214 K CA 1.460 57.823 56.287 0.128 0.000 0.935 214 K CB -0.618 31.934 32.500 0.087 0.000 0.715 214 K HN 0.326 nan 8.250 nan 0.000 0.439 215 W N 0.876 122.200 121.300 0.041 0.000 2.335 215 W HA -0.211 4.450 4.660 0.002 0.000 0.311 215 W C 1.817 178.370 176.519 0.057 0.000 1.213 215 W CA 2.676 60.035 57.345 0.024 0.000 1.274 215 W CB -0.620 28.858 29.460 0.031 0.000 1.148 215 W HN 0.123 nan 8.180 nan 0.000 0.498 216 A N 0.926 123.843 122.820 0.161 0.000 1.877 216 A HA -0.073 4.248 4.320 0.002 0.000 0.216 216 A C 2.145 179.700 177.584 -0.048 0.000 1.186 216 A CA 2.766 54.847 52.037 0.072 0.000 0.620 216 A CB -1.618 17.805 19.000 0.704 0.000 0.822 216 A HN 0.500 nan 8.150 nan 0.000 0.443 217 A N 0.247 122.968 122.820 -0.164 0.000 1.877 217 A HA -0.211 4.111 4.320 0.002 0.000 0.216 217 A C 1.906 179.239 177.584 -0.419 0.000 1.186 217 A CA 1.883 53.544 52.037 -0.626 0.000 0.620 217 A CB -0.689 17.821 19.000 -0.816 0.000 0.822 217 A HN 0.539 nan 8.150 nan 0.000 0.443 218 N N 0.357 118.862 118.700 -0.325 0.000 2.223 218 N HA -0.087 4.655 4.740 0.002 0.000 0.185 218 N C 1.840 177.106 175.510 -0.407 0.000 1.016 218 N CA 1.613 54.483 53.050 -0.300 0.000 0.863 218 N CB -0.409 37.948 38.487 -0.216 0.000 0.983 218 N HN 0.455 nan 8.380 nan 0.000 0.429 219 S N -0.497 114.820 115.700 -0.638 0.000 2.414 219 S HA 0.116 4.588 4.470 0.002 0.000 0.227 219 S C 0.061 174.095 174.600 -0.944 0.000 1.022 219 S CA 0.542 58.177 58.200 -0.942 0.000 0.958 219 S CB 0.092 62.337 63.200 -1.591 0.000 0.797 219 S HN 0.155 nan 8.310 nan 0.000 0.493 220 F N 1.044 120.802 119.950 -0.320 0.000 2.507 220 F HA 0.384 4.912 4.527 0.002 0.000 0.328 220 F C 1.033 176.716 175.800 -0.195 0.000 1.136 220 F CA -1.312 56.561 58.000 -0.212 0.000 0.930 220 F CB 1.287 40.195 39.000 -0.154 0.000 1.166 220 F HN -0.044 nan 8.300 nan 0.000 0.436 221 E N 3.036 123.255 120.200 0.032 0.000 2.106 221 E HA -0.059 4.292 4.350 0.002 0.000 0.192 221 E C 0.019 176.632 176.600 0.023 0.000 0.984 221 E CA 1.030 57.424 56.400 -0.010 0.000 0.806 221 E CB 0.336 30.034 29.700 -0.004 0.000 0.750 221 E HN 0.571 nan 8.360 nan 0.000 0.458 222 R N -0.078 120.476 120.500 0.090 0.000 2.435 222 R HA 0.625 4.966 4.340 0.002 0.000 0.308 222 R C -1.098 175.296 176.300 0.157 0.000 0.975 222 R CA -0.250 55.916 56.100 0.110 0.000 0.867 222 R CB 2.086 32.447 30.300 0.101 0.000 1.171 222 R HN 0.084 nan 8.270 nan 0.000 0.470 223 A N 2.970 125.916 122.820 0.209 0.000 2.610 223 A HA 0.728 5.050 4.320 0.002 0.000 0.291 223 A C -1.604 176.265 177.584 0.475 0.000 1.086 223 A CA -0.762 51.439 52.037 0.273 0.000 0.677 223 A CB 2.204 21.342 19.000 0.231 0.000 1.278 223 A HN 0.657 nan 8.150 nan 0.000 0.414 224 M N 0.735 120.521 119.600 0.310 0.000 2.501 224 M HA 0.781 5.262 4.480 0.002 0.000 0.293 224 M C -2.311 173.954 176.300 -0.059 0.000 1.192 224 M CA -0.567 54.850 55.300 0.195 0.000 0.886 224 M CB 1.837 34.487 32.600 0.083 0.000 1.710 224 M HN 0.774 nan 8.290 nan 0.000 0.457 225 F N 4.547 124.253 119.950 -0.408 0.000 2.518 225 F HA 0.655 5.183 4.527 0.002 0.000 0.323 225 F C -1.462 174.178 175.800 -0.267 0.000 1.129 225 F CA -0.577 57.124 58.000 -0.498 0.000 0.920 225 F CB 1.357 39.731 39.000 -1.043 0.000 1.160 225 F HN 0.443 nan 8.300 nan 0.000 0.440 226 I N 4.828 125.244 120.570 -0.257 0.000 2.354 226 I HA 0.314 4.485 4.170 0.002 0.000 0.292 226 I C -0.973 175.180 176.117 0.061 0.000 0.989 226 I CA -0.695 60.593 61.300 -0.021 0.000 1.188 226 I CB 1.771 39.706 38.000 -0.108 0.000 1.342 226 I HN 0.520 nan 8.210 nan 0.000 0.457 227 N N 5.594 124.419 118.700 0.209 0.000 2.346 227 N HA 0.323 5.064 4.740 0.002 0.000 0.289 227 N C -1.703 173.916 175.510 0.181 0.000 1.027 227 N CA -0.483 52.693 53.050 0.210 0.000 0.864 227 N CB 1.197 39.800 38.487 0.192 0.000 1.370 227 N HN 0.451 nan 8.380 nan 0.000 0.481 228 Y N 3.298 123.628 120.300 0.050 0.000 2.341 228 Y HA 0.512 5.063 4.550 0.002 0.000 0.338 228 Y C -0.462 175.471 175.900 0.055 0.000 0.965 228 Y CA -0.283 57.841 58.100 0.040 0.000 1.108 228 Y CB 0.815 39.274 38.460 -0.002 0.000 1.180 228 Y HN 0.744 nan 8.280 nan 0.000 0.458 229 E N 2.322 122.217 120.200 -0.508 0.000 2.238 229 E HA 0.218 4.569 4.350 0.002 0.000 0.252 229 E C -1.567 174.843 176.600 -0.315 0.000 1.317 229 E CA -1.216 54.998 56.400 -0.309 0.000 0.921 229 E CB 0.869 30.488 29.700 -0.134 0.000 1.626 229 E HN 0.520 nan 8.360 nan 0.000 0.488 230 Q N 0.177 119.816 119.800 -0.268 0.000 2.474 230 Q HA 0.549 4.890 4.340 0.002 0.000 0.256 230 Q C -0.695 175.128 176.000 -0.296 0.000 1.048 230 Q CA 0.070 55.610 55.803 -0.438 0.000 0.922 230 Q CB 1.321 29.828 28.738 -0.384 0.000 1.288 230 Q HN 0.377 nan 8.270 nan 0.000 0.484 231 V N 1.157 120.900 119.914 -0.285 0.000 3.232 231 V HA 0.300 4.422 4.120 0.002 0.000 0.303 231 V C -1.248 174.719 176.094 -0.211 0.000 1.311 231 V CA -0.694 61.483 62.300 -0.206 0.000 1.061 231 V CB 2.297 34.007 31.823 -0.189 0.000 1.085 231 V HN 0.950 nan 8.190 nan 0.000 0.447 232 N N 2.596 121.181 118.700 -0.192 0.000 2.725 232 N HA -0.164 4.577 4.740 0.002 0.000 0.249 232 N C 0.566 176.050 175.510 -0.044 0.000 1.103 232 N CA 1.166 54.090 53.050 -0.209 0.000 0.707 232 N CB -0.609 37.603 38.487 -0.459 0.000 1.043 232 N HN 0.583 nan 8.380 nan 0.000 0.553 233 M N -1.372 118.223 119.600 -0.008 0.000 2.659 233 M HA 0.089 4.570 4.480 0.002 0.000 0.243 233 M C 2.023 178.339 176.300 0.026 0.000 1.111 233 M CA 0.757 56.082 55.300 0.041 0.000 1.070 233 M CB -0.632 31.946 32.600 -0.037 0.000 1.525 233 M HN 0.253 nan 8.290 nan 0.000 0.517 234 G N 0.544 109.355 108.800 0.018 0.000 2.939 234 G HA2 -0.010 3.951 3.960 0.002 0.000 0.210 234 G HA3 -0.010 3.951 3.960 0.002 0.000 0.210 234 G C 0.255 175.175 174.900 0.033 0.000 1.160 234 G CA -0.112 44.995 45.100 0.011 0.000 0.770 234 G HN 0.499 nan 8.290 nan 0.000 0.543 235 D N -0.702 119.746 120.400 0.080 0.000 2.451 235 D HA 0.195 4.836 4.640 0.002 0.000 0.259 235 D C 1.517 177.876 176.300 0.098 0.000 1.201 235 D CA -0.810 53.250 54.000 0.100 0.000 1.028 235 D CB 0.694 41.577 40.800 0.138 0.000 1.095 235 D HN -0.040 nan 8.370 nan 0.000 0.539 236 R N -1.092 119.465 120.500 0.095 0.000 2.094 236 R HA -0.145 4.196 4.340 0.002 0.000 0.239 236 R C 2.157 178.493 176.300 0.060 0.000 1.137 236 R CA 1.519 57.660 56.100 0.068 0.000 0.943 236 R CB -0.693 29.651 30.300 0.074 0.000 0.850 236 R HN 0.465 nan 8.270 nan 0.000 0.433 237 F N 0.953 120.870 119.950 -0.055 0.000 2.171 237 F HA -0.063 4.465 4.527 0.002 0.000 0.300 237 F C 2.222 177.858 175.800 -0.273 0.000 1.090 237 F CA 1.653 59.543 58.000 -0.184 0.000 1.293 237 F CB -0.582 38.248 39.000 -0.283 0.000 1.013 237 F HN 0.031 nan 8.300 nan 0.000 0.486 238 G N -0.339 108.383 108.800 -0.130 0.000 2.440 238 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 238 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 238 G C 1.486 176.281 174.900 -0.176 0.000 1.154 238 G CA 0.682 45.707 45.100 -0.126 0.000 0.767 238 G HN 0.320 nan 8.290 nan 0.000 0.552 239 Q N 0.170 119.898 119.800 -0.121 0.000 2.119 239 Q HA 0.027 4.368 4.340 0.002 0.000 0.201 239 Q C 2.718 178.618 176.000 -0.166 0.000 0.972 239 Q CA 0.684 56.421 55.803 -0.110 0.000 0.847 239 Q CB -0.278 28.423 28.738 -0.061 0.000 0.903 239 Q HN 0.583 nan 8.270 nan 0.000 0.433 240 I N 0.331 120.750 120.570 -0.251 0.000 2.226 240 I HA -0.297 3.874 4.170 0.002 0.000 0.245 240 I C 2.406 178.317 176.117 -0.344 0.000 1.100 240 I CA 1.036 62.159 61.300 -0.295 0.000 1.374 240 I CB -0.288 37.499 38.000 -0.355 0.000 1.057 240 I HN 0.199 nan 8.210 nan 0.000 0.413 241 M N 0.224 119.524 119.600 -0.500 0.000 2.082 241 M HA -0.255 4.226 4.480 0.002 0.000 0.258 241 M C 2.359 178.548 176.300 -0.184 0.000 1.069 241 M CA 2.069 57.150 55.300 -0.364 0.000 1.102 241 M CB -0.479 31.888 32.600 -0.388 0.000 1.336 241 M HN 0.187 nan 8.290 nan 0.000 0.404 242 I N -0.181 120.293 120.570 -0.160 0.000 2.226 242 I HA -0.263 3.908 4.170 0.002 0.000 0.245 242 I C 2.496 178.573 176.117 -0.067 0.000 1.100 242 I CA 1.112 62.358 61.300 -0.089 0.000 1.374 242 I CB -0.454 37.501 38.000 -0.076 0.000 1.057 242 I HN 0.277 nan 8.210 nan 0.000 0.413 243 E N 0.741 120.891 120.200 -0.083 0.000 2.072 243 E HA -0.174 4.178 4.350 0.002 0.000 0.191 243 E C 1.884 178.454 176.600 -0.051 0.000 0.985 243 E CA 0.993 57.357 56.400 -0.060 0.000 0.801 243 E CB -0.560 29.102 29.700 -0.064 0.000 0.750 243 E HN 0.477 nan 8.360 nan 0.000 0.452 244 N N 0.985 119.642 118.700 -0.071 0.000 2.094 244 N HA -0.139 4.602 4.740 0.002 0.000 0.191 244 N C 2.090 177.590 175.510 -0.016 0.000 1.023 244 N CA 0.821 53.842 53.050 -0.048 0.000 0.857 244 N CB -0.425 38.021 38.487 -0.068 0.000 1.013 244 N HN 0.180 nan 8.380 nan 0.000 0.426 245 L N 0.342 121.559 121.223 -0.010 0.000 2.056 245 L HA -0.024 4.317 4.340 0.002 0.000 0.207 245 L C 2.481 179.366 176.870 0.025 0.000 1.078 245 L CA 0.798 55.654 54.840 0.026 0.000 0.749 245 L CB -0.277 41.809 42.059 0.045 0.000 0.901 245 L HN 0.111 nan 8.230 nan 0.000 0.433 246 R N 0.115 120.620 120.500 0.008 0.000 2.193 246 R HA -0.147 4.194 4.340 0.002 0.000 0.229 246 R C 2.368 178.671 176.300 0.005 0.000 1.110 246 R CA 1.024 57.129 56.100 0.008 0.000 0.988 246 R CB -0.035 30.263 30.300 -0.002 0.000 0.871 246 R HN 0.239 nan 8.270 nan 0.000 0.458 247 R N -0.035 120.465 120.500 0.000 0.000 2.200 247 R HA 0.046 4.387 4.340 0.002 0.000 0.208 247 R C 1.009 177.312 176.300 0.004 0.000 1.033 247 R CA 0.512 56.611 56.100 -0.001 0.000 1.000 247 R CB 0.256 30.553 30.300 -0.006 0.000 0.906 247 R HN 0.100 nan 8.270 nan 0.000 0.462 248 R N 0.532 121.039 120.500 0.012 0.000 2.449 248 R HA 0.088 4.429 4.340 0.002 0.000 0.262 248 R C -0.054 176.256 176.300 0.016 0.000 1.006 248 R CA -0.011 56.099 56.100 0.016 0.000 1.104 248 R CB 0.232 30.549 30.300 0.028 0.000 1.206 248 R HN 0.215 nan 8.270 nan 0.000 0.538 249 Q N -0.621 119.186 119.800 0.012 0.000 2.461 249 Q HA -0.243 4.098 4.340 0.002 0.000 0.273 249 Q C -0.956 175.054 176.000 0.018 0.000 1.163 249 Q CA 0.820 56.628 55.803 0.009 0.000 0.929 249 Q CB -1.515 27.222 28.738 -0.001 0.000 1.334 249 Q HN 0.426 nan 8.270 nan 0.000 0.499 250 C N 0.916 120.239 119.300 0.038 0.000 2.291 250 C HA 0.485 4.946 4.460 0.002 0.000 0.322 250 C C -0.151 174.896 174.990 0.094 0.000 1.205 250 C CA -0.679 58.381 59.018 0.071 0.000 1.495 250 C CB 0.743 28.543 27.740 0.099 0.000 2.127 250 C HN 0.352 nan 8.230 nan 0.000 0.452 251 D N 3.046 123.507 120.400 0.100 0.000 2.193 251 D HA 0.516 5.157 4.640 0.002 0.000 0.249 251 D C -0.559 175.832 176.300 0.151 0.000 1.034 251 D CA -0.143 53.914 54.000 0.094 0.000 0.902 251 D CB 1.114 41.952 40.800 0.063 0.000 1.182 251 D HN 0.582 nan 8.370 nan 0.000 0.436 252 L N 3.072 124.348 121.223 0.089 0.000 2.321 252 L HA 0.397 4.738 4.340 0.002 0.000 0.272 252 L C 1.162 178.047 176.870 0.024 0.000 1.050 252 L CA -0.632 54.238 54.840 0.049 0.000 0.893 252 L CB 1.217 43.258 42.059 -0.031 0.000 1.272 252 L HN 0.531 nan 8.230 nan 0.000 0.435 253 A N 2.258 125.114 122.820 0.059 0.000 2.076 253 A HA -0.068 4.253 4.320 0.002 0.000 0.220 253 A C 1.845 179.433 177.584 0.007 0.000 1.160 253 A CA 1.706 53.767 52.037 0.041 0.000 0.653 253 A CB -0.244 18.798 19.000 0.069 0.000 0.801 253 A HN 0.772 nan 8.150 nan 0.000 0.455 254 G N -1.506 107.281 108.800 -0.021 0.000 3.337 254 G HA2 0.267 4.228 3.960 0.002 0.000 0.246 254 G HA3 0.267 4.228 3.960 0.002 0.000 0.246 254 G C 1.001 175.864 174.900 -0.062 0.000 1.131 254 G CA 0.609 45.684 45.100 -0.041 0.000 0.773 254 G HN 0.266 nan 8.290 nan 0.000 0.544 255 V N 0.261 120.140 119.914 -0.059 0.000 2.594 255 V HA -0.154 3.967 4.120 0.002 0.000 0.253 255 V C 2.494 178.553 176.094 -0.059 0.000 1.069 255 V CA 2.535 64.794 62.300 -0.069 0.000 1.082 255 V CB 0.149 31.936 31.823 -0.059 0.000 0.680 255 V HN 0.649 nan 8.190 nan 0.000 0.469 256 E N -0.409 119.764 120.200 -0.044 0.000 2.097 256 E HA -0.261 4.091 4.350 0.002 0.000 0.196 256 E C 1.961 178.532 176.600 -0.048 0.000 1.000 256 E CA 2.055 58.431 56.400 -0.039 0.000 0.804 256 E CB -0.212 29.470 29.700 -0.029 0.000 0.740 256 E HN 0.675 nan 8.360 nan 0.000 0.454 257 T N -0.325 114.197 114.554 -0.054 0.000 3.072 257 T HA -0.063 4.289 4.350 0.002 0.000 0.266 257 T C 1.502 176.157 174.700 -0.075 0.000 1.127 257 T CA 0.726 62.790 62.100 -0.061 0.000 1.107 257 T CB -0.143 68.688 68.868 -0.060 0.000 0.910 257 T HN 0.281 nan 8.240 nan 0.000 0.513 258 C N 1.711 120.961 119.300 -0.084 0.000 2.551 258 C HA 0.233 4.694 4.460 0.002 0.000 0.284 258 C C 2.420 177.355 174.990 -0.092 0.000 1.329 258 C CA -0.844 58.112 59.018 -0.103 0.000 1.683 258 C CB -1.409 26.258 27.740 -0.122 0.000 1.730 258 C HN 0.579 nan 8.230 nan 0.000 0.591 259 K N 2.267 122.623 120.400 -0.073 0.000 2.044 259 K HA -0.141 4.181 4.320 0.002 0.000 0.210 259 K C 0.870 177.425 176.600 -0.076 0.000 1.049 259 K CA 1.893 58.143 56.287 -0.063 0.000 0.927 259 K CB 0.118 32.588 32.500 -0.050 0.000 0.713 259 K HN 0.651 nan 8.250 nan 0.000 0.443 260 S N -2.713 112.938 115.700 -0.082 0.000 2.611 260 S HA 0.208 4.680 4.470 0.002 0.000 0.268 260 S C 0.605 175.153 174.600 -0.088 0.000 1.156 260 S CA -0.996 57.152 58.200 -0.087 0.000 0.817 260 S CB 0.618 63.777 63.200 -0.068 0.000 1.122 260 S HN 0.080 nan 8.310 nan 0.000 0.466 261 L N 0.893 122.064 121.223 -0.087 0.000 2.127 261 L HA -0.073 4.268 4.340 0.002 0.000 0.211 261 L C 2.453 179.277 176.870 -0.076 0.000 1.089 261 L CA 1.305 56.097 54.840 -0.081 0.000 0.757 261 L CB -0.518 41.498 42.059 -0.071 0.000 0.899 261 L HN 0.700 nan 8.230 nan 0.000 0.434 262 E N -0.002 120.158 120.200 -0.067 0.000 2.106 262 E HA -0.164 4.187 4.350 0.002 0.000 0.192 262 E C 2.423 178.987 176.600 -0.060 0.000 0.984 262 E CA 1.608 57.972 56.400 -0.060 0.000 0.806 262 E CB -0.274 29.397 29.700 -0.049 0.000 0.750 262 E HN 0.564 nan 8.360 nan 0.000 0.458 263 S N 0.804 116.468 115.700 -0.061 0.000 2.383 263 S HA -0.123 4.349 4.470 0.002 0.000 0.227 263 S C 1.888 176.448 174.600 -0.068 0.000 1.026 263 S CA 0.619 58.784 58.200 -0.059 0.000 0.981 263 S CB -0.089 63.077 63.200 -0.057 0.000 0.818 263 S HN 0.068 nan 8.310 nan 0.000 0.472 264 Q N 1.641 121.394 119.800 -0.078 0.000 2.050 264 Q HA -0.015 4.326 4.340 0.002 0.000 0.202 264 Q C 2.224 178.167 176.000 -0.095 0.000 0.980 264 Q CA 1.505 57.256 55.803 -0.087 0.000 0.840 264 Q CB -0.385 28.299 28.738 -0.090 0.000 0.898 264 Q HN 0.665 nan 8.270 nan 0.000 0.424 265 K N 0.511 120.854 120.400 -0.094 0.000 2.057 265 K HA -0.136 4.185 4.320 0.002 0.000 0.206 265 K C 2.034 178.588 176.600 -0.076 0.000 1.050 265 K CA 0.806 57.032 56.287 -0.101 0.000 0.935 265 K CB -0.031 32.407 32.500 -0.104 0.000 0.715 265 K HN 0.138 nan 8.250 nan 0.000 0.439 266 E N 1.655 121.819 120.200 -0.061 0.000 2.110 266 E HA -0.235 4.116 4.350 0.002 0.000 0.193 266 E C 2.032 178.610 176.600 -0.037 0.000 0.988 266 E CA 1.110 57.485 56.400 -0.042 0.000 0.804 266 E CB 0.018 29.696 29.700 -0.037 0.000 0.745 266 E HN 0.213 nan 8.360 nan 0.000 0.458 267 R N 0.553 121.021 120.500 -0.054 0.000 2.120 267 R HA -0.119 4.222 4.340 0.002 0.000 0.234 267 R C 2.486 178.753 176.300 -0.055 0.000 1.123 267 R CA 0.980 57.047 56.100 -0.055 0.000 0.975 267 R CB -0.316 29.939 30.300 -0.075 0.000 0.866 267 R HN 0.204 nan 8.270 nan 0.000 0.446 268 L N 0.673 121.846 121.223 -0.083 0.000 2.007 268 L HA -0.126 4.216 4.340 0.002 0.000 0.205 268 L C 2.597 179.528 176.870 0.102 0.000 1.073 268 L CA 1.048 55.841 54.840 -0.079 0.000 0.744 268 L CB -0.474 41.477 42.059 -0.181 0.000 0.898 268 L HN 0.163 nan 8.230 nan 0.000 0.435 269 L N -0.213 121.041 121.223 0.052 0.000 2.042 269 L HA -0.192 4.149 4.340 0.002 0.000 0.210 269 L C 2.664 179.569 176.870 0.059 0.000 1.076 269 L CA 1.629 56.510 54.840 0.069 0.000 0.749 269 L CB -0.672 41.399 42.059 0.020 0.000 0.893 269 L HN 0.409 nan 8.230 nan 0.000 0.432 270 S N -1.654 114.067 115.700 0.036 0.000 2.603 270 S HA 0.006 4.478 4.470 0.002 0.000 0.220 270 S C 1.067 175.687 174.600 0.034 0.000 0.967 270 S CA 0.167 58.381 58.200 0.022 0.000 0.920 270 S CB -0.209 62.995 63.200 0.006 0.000 0.773 270 S HN 0.417 nan 8.310 nan 0.000 0.529 271 N N 0.910 119.656 118.700 0.076 0.000 2.416 271 N HA 0.288 5.029 4.740 0.002 0.000 0.267 271 N C 0.761 176.320 175.510 0.083 0.000 1.294 271 N CA 0.523 53.627 53.050 0.089 0.000 0.891 271 N CB 0.984 39.532 38.487 0.102 0.000 1.238 271 N HN 0.595 nan 8.380 nan 0.000 0.508 272 G N 0.186 108.988 108.800 0.005 0.000 2.176 272 G HA2 -0.222 3.740 3.960 0.002 0.000 0.232 272 G HA3 -0.222 3.740 3.960 0.002 0.000 0.232 272 G C -0.450 174.263 174.900 -0.311 0.000 0.986 272 G CA -0.511 44.488 45.100 -0.169 0.000 0.643 272 G HN 0.272 nan 8.290 nan 0.000 0.522 273 W N 0.873 122.153 121.300 -0.034 0.000 2.376 273 W HA 0.686 5.348 4.660 0.002 0.000 0.322 273 W C 1.263 177.771 176.519 -0.018 0.000 1.160 273 W CA -0.376 56.957 57.345 -0.019 0.000 1.218 273 W CB 0.794 30.235 29.460 -0.032 0.000 1.205 273 W HN 0.140 nan 8.180 nan 0.000 0.559 274 E N 0.346 120.656 120.200 0.183 0.000 2.190 274 E HA -0.028 4.324 4.350 0.002 0.000 0.191 274 E C 0.708 177.366 176.600 0.097 0.000 0.978 274 E CA 0.783 57.242 56.400 0.098 0.000 0.839 274 E CB 0.268 30.004 29.700 0.060 0.000 0.787 274 E HN 0.405 nan 8.360 nan 0.000 0.473 275 T N -1.555 113.078 114.554 0.133 0.000 2.908 275 T HA 0.766 5.117 4.350 0.002 0.000 0.290 275 T C -0.738 173.963 174.700 0.003 0.000 1.034 275 T CA -0.972 61.160 62.100 0.053 0.000 1.010 275 T CB 2.219 71.116 68.868 0.048 0.000 1.068 275 T HN 0.019 nan 8.240 nan 0.000 0.481 276 A N 1.656 124.413 122.820 -0.104 0.000 2.429 276 A HA 0.725 5.046 4.320 0.002 0.000 0.289 276 A C -0.431 176.945 177.584 -0.347 0.000 1.043 276 A CA -0.794 51.117 52.037 -0.210 0.000 0.722 276 A CB 1.477 20.395 19.000 -0.137 0.000 1.243 276 A HN 0.848 nan 8.150 nan 0.000 0.415 277 S N 0.202 115.506 115.700 -0.660 0.000 2.566 277 S HA 0.944 5.416 4.470 0.002 0.000 0.298 277 S C -0.240 173.914 174.600 -0.743 0.000 1.083 277 S CA -0.050 57.639 58.200 -0.852 0.000 0.978 277 S CB 1.868 64.135 63.200 -1.555 0.000 1.073 277 S HN 1.944 nan 8.310 nan 0.000 0.491 278 A N 1.158 123.732 122.820 -0.411 0.000 2.574 278 A HA 0.834 5.156 4.320 0.002 0.000 0.297 278 A C -1.541 176.037 177.584 -0.009 0.000 1.062 278 A CA -0.698 51.251 52.037 -0.147 0.000 0.686 278 A CB 1.530 20.463 19.000 -0.112 0.000 1.285 278 A HN 0.826 nan 8.150 nan 0.000 0.403 279 V N 1.947 121.906 119.914 0.075 0.000 2.888 279 V HA 0.622 4.744 4.120 0.002 0.000 0.309 279 V C -1.328 174.764 176.094 -0.004 0.000 1.114 279 V CA -0.401 61.929 62.300 0.050 0.000 0.940 279 V CB 2.132 33.977 31.823 0.036 0.000 1.021 279 V HN 1.243 nan 8.190 nan 0.000 0.426 280 D N 5.604 125.995 120.400 -0.013 0.000 2.344 280 D HA 0.176 4.818 4.640 0.002 0.000 0.244 280 D C 0.905 177.206 176.300 0.002 0.000 1.134 280 D CA -0.476 53.512 54.000 -0.019 0.000 0.930 280 D CB 0.814 41.590 40.800 -0.040 0.000 1.175 280 D HN 0.335 nan 8.370 nan 0.000 0.437 281 M N 0.673 120.299 119.600 0.043 0.000 2.394 281 M HA -0.016 4.466 4.480 0.002 0.000 0.264 281 M C 1.661 178.021 176.300 0.100 0.000 1.073 281 M CA 0.876 56.226 55.300 0.083 0.000 1.111 281 M CB -0.974 31.720 32.600 0.156 0.000 1.401 281 M HN 0.615 nan 8.290 nan 0.000 0.448 282 M N 0.667 120.309 119.600 0.069 0.000 2.132 282 M HA -0.163 4.318 4.480 0.002 0.000 0.263 282 M C 2.019 178.394 176.300 0.126 0.000 1.065 282 M CA 1.782 57.127 55.300 0.076 0.000 1.122 282 M CB -0.439 32.174 32.600 0.022 0.000 1.365 282 M HN 0.343 nan 8.290 nan 0.000 0.411 283 E N -0.376 119.875 120.200 0.084 0.000 2.077 283 E HA -0.232 4.119 4.350 0.002 0.000 0.193 283 E C 2.091 178.765 176.600 0.125 0.000 0.989 283 E CA 1.442 57.905 56.400 0.105 0.000 0.800 283 E CB -0.350 29.406 29.700 0.093 0.000 0.746 283 E HN 0.605 nan 8.360 nan 0.000 0.452 284 L N 0.083 121.325 121.223 0.031 0.000 2.012 284 L HA -0.221 4.120 4.340 0.002 0.000 0.210 284 L C 2.433 179.383 176.870 0.134 0.000 1.073 284 L CA 1.774 56.593 54.840 -0.036 0.000 0.748 284 L CB -0.452 41.468 42.059 -0.231 0.000 0.891 284 L HN 0.272 nan 8.230 nan 0.000 0.431 285 Y N 0.899 121.224 120.300 0.042 0.000 2.114 285 Y HA -0.340 4.212 4.550 0.002 0.000 0.282 285 Y C 2.382 178.330 175.900 0.080 0.000 1.165 285 Y CA 2.247 60.391 58.100 0.074 0.000 1.148 285 Y CB -0.225 38.281 38.460 0.077 0.000 0.972 285 Y HN 0.348 nan 8.280 nan 0.000 0.504 286 N N 0.166 119.020 118.700 0.257 0.000 2.453 286 N HA -0.105 4.637 4.740 0.002 0.000 0.183 286 N C 1.210 176.779 175.510 0.098 0.000 1.041 286 N CA 1.154 54.302 53.050 0.164 0.000 0.900 286 N CB -0.220 38.364 38.487 0.161 0.000 0.961 286 N HN 0.466 nan 8.380 nan 0.000 0.443 287 R N -0.188 120.388 120.500 0.125 0.000 2.362 287 R HA 0.252 4.593 4.340 0.002 0.000 0.227 287 R C 0.167 176.523 176.300 0.093 0.000 0.905 287 R CA -0.246 55.934 56.100 0.135 0.000 1.067 287 R CB 0.348 30.796 30.300 0.247 0.000 1.078 287 R HN 0.103 nan 8.270 nan 0.000 0.516 288 L N 2.260 123.492 121.223 0.015 0.000 2.483 288 L HA 0.104 4.446 4.340 0.002 0.000 0.275 288 L C -1.871 174.976 176.870 -0.038 0.000 1.220 288 L CA -1.667 53.144 54.840 -0.049 0.000 0.833 288 L CB -0.024 41.919 42.059 -0.192 0.000 1.102 288 L HN -0.218 nan 8.230 nan 0.000 0.490 289 P HA 0.043 nan 4.420 nan 0.000 0.265 289 P C 0.229 177.508 177.300 -0.035 0.000 1.193 289 P CA -0.012 63.084 63.100 -0.007 0.000 0.765 289 P CB 0.484 32.197 31.700 0.021 0.000 0.823 290 R N 2.648 123.134 120.500 -0.024 0.000 2.103 290 R HA -0.219 4.122 4.340 0.002 0.000 0.242 290 R C 1.881 178.158 176.300 -0.039 0.000 1.142 290 R CA 2.085 58.166 56.100 -0.031 0.000 0.960 290 R CB -0.750 29.541 30.300 -0.015 0.000 0.858 290 R HN 0.556 nan 8.270 nan 0.000 0.439 291 A N 0.685 123.489 122.820 -0.027 0.000 1.968 291 A HA -0.117 4.205 4.320 0.002 0.000 0.217 291 A C 1.914 179.470 177.584 -0.046 0.000 1.169 291 A CA 0.974 52.994 52.037 -0.029 0.000 0.638 291 A CB -0.132 18.861 19.000 -0.012 0.000 0.812 291 A HN 0.147 nan 8.150 nan 0.000 0.446 292 E N -0.026 120.148 120.200 -0.043 0.000 2.047 292 E HA -0.097 4.254 4.350 0.002 0.000 0.191 292 E C 2.244 178.754 176.600 -0.150 0.000 0.987 292 E CA 1.268 57.630 56.400 -0.064 0.000 0.799 292 E CB -0.484 29.214 29.700 -0.004 0.000 0.752 292 E HN 0.354 nan 8.360 nan 0.000 0.449 293 V N 1.786 121.608 119.914 -0.154 0.000 2.295 293 V HA -0.270 3.852 4.120 0.002 0.000 0.246 293 V C 2.650 178.668 176.094 -0.126 0.000 1.049 293 V CA 2.094 64.273 62.300 -0.201 0.000 1.024 293 V CB -0.822 30.863 31.823 -0.229 0.000 0.648 293 V HN 0.335 nan 8.190 nan 0.000 0.447 294 S N 0.533 116.179 115.700 -0.089 0.000 2.383 294 S HA -0.272 4.199 4.470 0.002 0.000 0.227 294 S C 2.113 176.664 174.600 -0.082 0.000 1.026 294 S CA 1.653 59.815 58.200 -0.062 0.000 0.981 294 S CB -0.518 62.656 63.200 -0.042 0.000 0.818 294 S HN 0.578 nan 8.310 nan 0.000 0.472 295 R N 0.454 120.889 120.500 -0.108 0.000 2.080 295 R HA -0.058 4.283 4.340 0.002 0.000 0.236 295 R C 2.160 178.337 176.300 -0.205 0.000 1.137 295 R CA 1.784 57.802 56.100 -0.138 0.000 0.943 295 R CB -0.555 29.666 30.300 -0.131 0.000 0.846 295 R HN 0.436 nan 8.270 nan 0.000 0.431 296 I N 1.807 122.215 120.570 -0.270 0.000 2.163 296 I HA -0.249 3.923 4.170 0.002 0.000 0.243 296 I C 2.020 178.039 176.117 -0.163 0.000 1.085 296 I CA 1.660 62.758 61.300 -0.336 0.000 1.347 296 I CB -0.414 37.319 38.000 -0.446 0.000 1.044 296 I HN 0.278 nan 8.210 nan 0.000 0.408 297 E N -0.427 119.739 120.200 -0.058 0.000 2.204 297 E HA -0.173 4.178 4.350 0.002 0.000 0.194 297 E C 2.194 178.784 176.600 -0.016 0.000 0.989 297 E CA 1.298 57.710 56.400 0.019 0.000 0.824 297 E CB -0.229 29.500 29.700 0.048 0.000 0.756 297 E HN 0.584 nan 8.360 nan 0.000 0.477 298 S N 0.709 116.373 115.700 -0.060 0.000 2.481 298 S HA -0.043 4.429 4.470 0.002 0.000 0.231 298 S C 1.991 176.552 174.600 -0.066 0.000 0.996 298 S CA 0.333 58.504 58.200 -0.048 0.000 0.942 298 S CB -0.283 62.881 63.200 -0.059 0.000 0.768 298 S HN 0.181 nan 8.310 nan 0.000 0.520 299 L N 0.423 121.558 121.223 -0.147 0.000 2.141 299 L HA 0.169 4.510 4.340 0.002 0.000 0.209 299 L C 0.869 177.708 176.870 -0.053 0.000 1.094 299 L CA 1.050 55.771 54.840 -0.198 0.000 0.763 299 L CB -0.262 41.479 42.059 -0.529 0.000 0.908 299 L HN 0.400 nan 8.230 nan 0.000 0.437 300 E N -1.186 119.037 120.200 0.038 0.000 2.314 300 E HA 0.231 4.582 4.350 0.002 0.000 0.272 300 E C -1.484 175.210 176.600 0.156 0.000 0.884 300 E CA -0.795 55.685 56.400 0.134 0.000 0.753 300 E CB 2.436 32.258 29.700 0.203 0.000 1.213 300 E HN -0.121 nan 8.360 nan 0.000 0.432 301 F N 3.351 123.332 119.950 0.052 0.000 2.472 301 F HA 0.358 4.886 4.527 0.002 0.000 0.364 301 F C -1.123 174.711 175.800 0.057 0.000 1.090 301 F CA -0.258 57.769 58.000 0.045 0.000 1.188 301 F CB 0.278 39.299 39.000 0.034 0.000 1.105 301 F HN 0.245 nan 8.300 nan 0.000 0.536 302 L N 7.271 128.106 121.223 -0.647 0.000 2.482 302 L HA 0.318 4.659 4.340 0.002 0.000 0.269 302 L C -0.236 176.238 176.870 -0.659 0.000 0.967 302 L CA -0.325 54.216 54.840 -0.498 0.000 0.851 302 L CB 1.400 43.356 42.059 -0.171 0.000 1.242 302 L HN 0.719 nan 8.230 nan 0.000 0.404 303 D N 1.655 121.701 120.400 -0.591 0.000 2.338 303 D HA -0.015 4.627 4.640 0.002 0.000 0.224 303 D C 0.349 176.563 176.300 -0.143 0.000 0.967 303 D CA 0.340 54.140 54.000 -0.334 0.000 0.896 303 D CB -0.070 40.636 40.800 -0.157 0.000 1.028 303 D HN 0.491 nan 8.370 nan 0.000 0.493 304 E N 0.571 120.715 120.200 -0.094 0.000 2.313 304 E HA 0.043 4.395 4.350 0.002 0.000 0.276 304 E C 0.183 176.746 176.600 -0.061 0.000 1.031 304 E CA -0.254 56.115 56.400 -0.050 0.000 0.857 304 E CB 1.395 31.084 29.700 -0.018 0.000 1.040 304 E HN -0.043 nan 8.360 nan 0.000 0.408 305 M N 2.740 122.309 119.600 -0.052 0.000 2.367 305 M HA 0.095 4.576 4.480 0.002 0.000 0.256 305 M C 1.171 177.430 176.300 -0.068 0.000 1.091 305 M CA 0.293 55.558 55.300 -0.059 0.000 1.049 305 M CB -0.509 32.063 32.600 -0.047 0.000 1.406 305 M HN 0.501 nan 8.290 nan 0.000 0.498 306 E N 0.938 121.102 120.200 -0.060 0.000 2.051 306 E HA -0.114 4.237 4.350 0.002 0.000 0.192 306 E C 2.017 178.545 176.600 -0.119 0.000 0.991 306 E CA 1.072 57.426 56.400 -0.076 0.000 0.799 306 E CB -0.169 29.499 29.700 -0.053 0.000 0.748 306 E HN 0.312 nan 8.360 nan 0.000 0.449 307 L N 0.262 121.432 121.223 -0.088 0.000 2.093 307 L HA -0.132 4.210 4.340 0.002 0.000 0.208 307 L C 2.200 179.004 176.870 -0.109 0.000 1.085 307 L CA 0.776 55.559 54.840 -0.096 0.000 0.755 307 L CB -0.163 41.895 42.059 -0.001 0.000 0.904 307 L HN 0.254 nan 8.230 nan 0.000 0.435 308 L N 0.506 121.675 121.223 -0.091 0.000 1.994 308 L HA -0.265 4.077 4.340 0.002 0.000 0.208 308 L C 2.432 179.219 176.870 -0.138 0.000 1.071 308 L CA 2.208 56.982 54.840 -0.111 0.000 0.745 308 L CB -0.509 41.467 42.059 -0.140 0.000 0.892 308 L HN 0.268 nan 8.230 nan 0.000 0.431 309 E N -1.036 119.081 120.200 -0.138 0.000 2.085 309 E HA -0.303 4.048 4.350 0.002 0.000 0.194 309 E C 2.209 178.730 176.600 -0.132 0.000 0.994 309 E CA 1.506 57.834 56.400 -0.121 0.000 0.801 309 E CB -0.209 29.433 29.700 -0.096 0.000 0.743 309 E HN 0.522 nan 8.360 nan 0.000 0.453 310 Q N -0.339 119.311 119.800 -0.251 0.000 2.030 310 Q HA -0.143 4.198 4.340 0.002 0.000 0.204 310 Q C 1.980 177.821 176.000 -0.265 0.000 0.986 310 Q CA 1.478 56.990 55.803 -0.484 0.000 0.843 310 Q CB -0.462 27.588 28.738 -1.147 0.000 0.904 310 Q HN 0.314 nan 8.270 nan 0.000 0.420 311 L N -0.440 120.698 121.223 -0.142 0.000 2.017 311 L HA -0.147 4.195 4.340 0.002 0.000 0.208 311 L C 2.108 179.145 176.870 0.278 0.000 1.073 311 L CA 1.763 56.726 54.840 0.205 0.000 0.745 311 L CB -0.942 41.242 42.059 0.208 0.000 0.894 311 L HN 0.397 nan 8.230 nan 0.000 0.432 312 M N -1.090 118.580 119.600 0.115 0.000 2.159 312 M HA -0.164 4.318 4.480 0.002 0.000 0.263 312 M C 1.958 178.321 176.300 0.106 0.000 1.063 312 M CA 1.273 56.634 55.300 0.102 0.000 1.110 312 M CB -0.918 31.663 32.600 -0.032 0.000 1.374 312 M HN 0.200 nan 8.290 nan 0.000 0.411 313 R N -0.581 119.957 120.500 0.063 0.000 2.339 313 R HA -0.056 4.285 4.340 0.002 0.000 0.199 313 R C 0.497 176.707 176.300 -0.150 0.000 1.018 313 R CA 0.769 56.851 56.100 -0.030 0.000 1.036 313 R CB -0.588 29.670 30.300 -0.069 0.000 0.899 313 R HN 0.538 nan 8.270 nan 0.000 0.473 314 H N -1.846 117.215 119.070 -0.015 0.000 2.592 314 H HA 0.250 4.808 4.556 0.002 0.000 0.279 314 H C -0.819 174.245 175.328 -0.439 0.000 1.089 314 H CA -0.024 55.937 56.048 -0.146 0.000 1.150 314 H CB 0.270 29.996 29.762 -0.060 0.000 1.575 314 H HN -0.003 nan 8.280 nan 0.000 0.547 315 Y N -0.299 119.984 120.300 -0.028 0.000 2.536 315 Y HA 0.468 5.019 4.550 0.002 0.000 0.347 315 Y C 0.017 175.786 175.900 -0.217 0.000 1.000 315 Y CA -1.371 56.612 58.100 -0.195 0.000 1.051 315 Y CB 1.530 39.866 38.460 -0.206 0.000 1.259 315 Y HN 0.164 nan 8.280 nan 0.000 0.468 316 C N 1.320 120.507 119.300 -0.188 0.000 2.994 316 C HA 0.872 5.333 4.460 0.002 0.000 0.304 316 C C -1.561 173.368 174.990 -0.101 0.000 1.273 316 C CA -1.141 57.808 59.018 -0.115 0.000 1.537 316 C CB 1.058 28.736 27.740 -0.103 0.000 2.001 316 C HN 0.826 nan 8.230 nan 0.000 0.471 317 L N 2.134 123.393 121.223 0.060 0.000 2.325 317 L HA 0.801 5.143 4.340 0.002 0.000 0.281 317 L C -0.541 176.497 176.870 0.279 0.000 1.004 317 L CA 0.013 54.968 54.840 0.190 0.000 0.823 317 L CB 0.859 43.022 42.059 0.173 0.000 1.236 317 L HN 1.071 nan 8.230 nan 0.000 0.415 318 C N 3.980 123.448 119.300 0.280 0.000 2.563 318 C HA 0.844 5.305 4.460 0.002 0.000 0.314 318 C C -1.199 174.022 174.990 0.384 0.000 1.199 318 C CA -0.860 58.293 59.018 0.225 0.000 1.564 318 C CB 0.747 28.509 27.740 0.037 0.000 2.173 318 C HN 0.970 nan 8.230 nan 0.000 0.485 319 W N 0.944 122.243 121.300 -0.003 0.000 3.274 319 W HA 0.782 5.443 4.660 0.002 0.000 0.327 319 W C -0.805 175.692 176.519 -0.035 0.000 1.172 319 W CA -0.733 56.600 57.345 -0.019 0.000 1.217 319 W CB 0.748 30.213 29.460 0.008 0.000 1.376 319 W HN 0.898 nan 8.180 nan 0.000 0.507 320 A N 2.379 125.190 122.820 -0.016 0.000 2.380 320 A HA 0.956 5.277 4.320 0.002 0.000 0.315 320 A C -0.351 177.335 177.584 0.171 0.000 1.101 320 A CA -0.371 51.630 52.037 -0.062 0.000 0.771 320 A CB 1.696 20.508 19.000 -0.312 0.000 1.287 320 A HN 1.078 nan 8.150 nan 0.000 0.436 321 T N -1.069 113.705 114.554 0.367 0.000 2.901 321 T HA 0.809 5.160 4.350 0.002 0.000 0.293 321 T C -0.938 174.050 174.700 0.481 0.000 1.084 321 T CA -0.767 61.621 62.100 0.480 0.000 1.008 321 T CB 1.728 70.791 68.868 0.325 0.000 1.170 321 T HN 1.105 nan 8.240 nan 0.000 0.509 322 K N -0.262 120.340 120.400 0.336 0.000 2.542 322 K HA 0.608 4.930 4.320 0.002 0.000 0.259 322 K C 0.557 177.205 176.600 0.080 0.000 0.932 322 K CA -0.716 55.636 56.287 0.108 0.000 0.820 322 K CB 1.232 33.650 32.500 -0.136 0.000 1.345 322 K HN 1.487 nan 8.250 nan 0.000 0.432 323 G N 1.154 109.980 108.800 0.044 0.000 2.187 323 G HA2 -0.287 3.674 3.960 0.002 0.000 0.261 323 G HA3 -0.287 3.674 3.960 0.002 0.000 0.261 323 G C 0.617 175.555 174.900 0.064 0.000 1.000 323 G CA 0.478 45.601 45.100 0.039 0.000 0.718 323 G HN 0.996 nan 8.290 nan 0.000 0.519 324 G N -0.489 108.364 108.800 0.089 0.000 3.042 324 G HA2 0.160 4.122 3.960 0.002 0.000 0.212 324 G HA3 0.160 4.122 3.960 0.002 0.000 0.212 324 G C 1.275 176.215 174.900 0.066 0.000 1.166 324 G CA 0.894 46.052 45.100 0.095 0.000 0.767 324 G HN 0.399 nan 8.290 nan 0.000 0.546 325 N N 1.103 119.834 118.700 0.052 0.000 2.149 325 N HA -0.115 4.626 4.740 0.002 0.000 0.188 325 N C 1.896 177.423 175.510 0.028 0.000 1.019 325 N CA 1.087 54.160 53.050 0.039 0.000 0.857 325 N CB -0.184 38.322 38.487 0.031 0.000 0.997 325 N HN 0.565 nan 8.380 nan 0.000 0.426 326 E N 0.370 120.583 120.200 0.023 0.000 2.077 326 E HA -0.089 4.262 4.350 0.002 0.000 0.193 326 E C 1.618 178.222 176.600 0.007 0.000 0.989 326 E CA 0.711 57.119 56.400 0.013 0.000 0.800 326 E CB -0.008 29.699 29.700 0.011 0.000 0.746 326 E HN 0.298 nan 8.360 nan 0.000 0.452 327 L N -0.670 120.557 121.223 0.008 0.000 2.418 327 L HA 0.115 4.457 4.340 0.002 0.000 0.218 327 L C 1.398 178.267 176.870 -0.002 0.000 1.125 327 L CA 0.489 55.322 54.840 -0.011 0.000 0.835 327 L CB 0.094 42.134 42.059 -0.031 0.000 0.953 327 L HN 0.398 nan 8.230 nan 0.000 0.454 328 G N 0.008 108.822 108.800 0.023 0.000 2.198 328 G HA2 -0.271 3.690 3.960 0.002 0.000 0.257 328 G HA3 -0.271 3.690 3.960 0.002 0.000 0.257 328 G C 0.788 175.727 174.900 0.065 0.000 1.042 328 G CA 0.265 45.387 45.100 0.038 0.000 0.791 328 G HN 0.285 nan 8.290 nan 0.000 0.502 329 L N -0.127 121.150 121.223 0.090 0.000 2.083 329 L HA -0.111 4.230 4.340 0.002 0.000 0.209 329 L C 2.984 179.968 176.870 0.190 0.000 1.083 329 L CA 2.240 57.173 54.840 0.154 0.000 0.752 329 L CB -0.416 41.767 42.059 0.206 0.000 0.899 329 L HN 0.664 nan 8.230 nan 0.000 0.433 330 K N 0.372 120.865 120.400 0.155 0.000 2.360 330 K HA -0.171 4.150 4.320 0.002 0.000 0.201 330 K C 1.332 178.027 176.600 0.158 0.000 1.046 330 K CA 1.333 57.712 56.287 0.154 0.000 0.945 330 K CB -0.125 32.437 32.500 0.104 0.000 0.750 330 K HN 0.407 nan 8.250 nan 0.000 0.464 331 E N 0.836 121.116 120.200 0.133 0.000 2.442 331 E HA 0.108 4.459 4.350 0.002 0.000 0.195 331 E C 0.141 176.821 176.600 0.134 0.000 1.030 331 E CA -0.218 56.250 56.400 0.113 0.000 0.869 331 E CB 0.087 29.827 29.700 0.067 0.000 0.857 331 E HN 0.305 nan 8.360 nan 0.000 0.505 332 I N 1.499 122.172 120.570 0.172 0.000 2.775 332 I HA -0.074 4.097 4.170 0.002 0.000 0.290 332 I C 0.599 176.814 176.117 0.162 0.000 1.203 332 I CA 0.832 62.207 61.300 0.126 0.000 1.433 332 I CB 0.678 38.753 38.000 0.125 0.000 1.354 332 I HN -0.067 nan 8.210 nan 0.000 0.579 333 T N 4.650 119.180 114.554 -0.040 0.000 2.812 333 T HA 0.483 4.835 4.350 0.002 0.000 0.294 333 T C -0.655 173.827 174.700 -0.363 0.000 1.159 333 T CA -0.575 61.435 62.100 -0.150 0.000 1.008 333 T CB 0.906 69.736 68.868 -0.065 0.000 1.289 333 T HN 0.358 nan 8.240 nan 0.000 0.514 334 Y N 0.000 120.083 120.300 -0.362 0.000 2.660 334 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 334 Y CA 0.000 57.918 58.100 -0.304 0.000 1.940 334 Y CB 0.000 38.290 38.460 -0.283 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758