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 3lke_1_C DATA FIRST_RESID 3 DATA SEQUENCE LSYVHTEIQN DALYITLDYP EKKNGLDAEL GTSLLEAIRA GNNETSIHSI DATA SEQUENCE ILQSKHRAYF SSGPRLEDLL ICASDQSDVR LREVLHVLNH CVLEIFTSPK DATA SEQUENCE VTVALINGYA YGGGFNMMLA CDRRIALRRA KFLENFHKMG ISPDLGASYF DATA SEQUENCE LPRIIGYEQT MNLLLEGKLF TSEEALRLGL IQEICENKQE LQERVKNYLK DATA SEQUENCE AVSEGYVPAI AATKKLLKGK AAEELKQQLE QETEELVALF KQTEIKKRLE DATA SEQUENCE AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.546 176.870 -0.540 0.000 1.165 3 L CA 0.000 54.696 54.840 -0.241 0.000 0.813 3 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 4 S N 3.029 118.527 115.700 -0.338 0.000 2.523 4 S HA 0.433 4.905 4.470 0.003 0.000 0.275 4 S C 0.281 174.615 174.600 -0.444 0.000 1.281 4 S CA -0.010 57.956 58.200 -0.390 0.000 1.050 4 S CB 0.425 63.547 63.200 -0.130 0.000 0.937 4 S HN 0.441 nan 8.310 nan 0.000 0.492 5 Y N 3.332 123.462 120.300 -0.283 0.000 2.457 5 Y HA 0.374 4.926 4.550 0.002 0.000 0.263 5 Y C 0.202 175.860 175.900 -0.404 0.000 1.164 5 Y CA -0.335 57.536 58.100 -0.383 0.000 1.274 5 Y CB 0.194 38.253 38.460 -0.668 0.000 1.097 5 Y HN 0.359 nan 8.280 nan 0.000 0.523 6 V N 1.276 121.006 119.914 -0.306 0.000 2.569 6 V HA 0.307 4.429 4.120 0.003 0.000 0.301 6 V C -0.743 175.193 176.094 -0.264 0.000 1.044 6 V CA -1.090 61.052 62.300 -0.264 0.000 0.874 6 V CB 1.429 33.188 31.823 -0.106 0.000 1.002 6 V HN 0.110 nan 8.190 nan 0.000 0.424 7 H N 2.243 121.318 119.070 0.008 0.000 2.533 7 H HA 0.780 5.337 4.556 0.002 0.000 0.343 7 H C 0.020 175.360 175.328 0.019 0.000 1.160 7 H CA -0.554 55.495 56.048 0.002 0.000 1.218 7 H CB 2.251 32.012 29.762 -0.002 0.000 1.566 7 H HN 0.719 nan 8.280 nan 0.000 0.522 8 T N -0.788 113.856 114.554 0.150 0.000 2.893 8 T HA 0.569 4.921 4.350 0.003 0.000 0.293 8 T C -0.407 174.345 174.700 0.087 0.000 1.027 8 T CA -1.077 61.085 62.100 0.104 0.000 0.988 8 T CB 2.697 71.605 68.868 0.066 0.000 1.043 8 T HN 0.668 nan 8.240 nan 0.000 0.461 9 E N 2.147 122.411 120.200 0.107 0.000 2.321 9 E HA 0.490 4.842 4.350 0.003 0.000 0.278 9 E C -1.472 175.210 176.600 0.137 0.000 0.902 9 E CA -0.876 55.574 56.400 0.082 0.000 0.758 9 E CB 2.019 31.741 29.700 0.036 0.000 1.213 9 E HN 0.727 nan 8.360 nan 0.000 0.426 10 I N 3.704 124.328 120.570 0.089 0.000 2.315 10 I HA 0.267 4.439 4.170 0.003 0.000 0.291 10 I C -0.297 175.881 176.117 0.100 0.000 1.006 10 I CA -0.233 61.127 61.300 0.100 0.000 1.265 10 I CB 1.492 39.515 38.000 0.037 0.000 1.387 10 I HN 0.454 nan 8.210 nan 0.000 0.475 11 Q N 7.016 126.925 119.800 0.182 0.000 2.268 11 Q HA 0.266 4.608 4.340 0.003 0.000 0.266 11 Q C -0.793 175.316 176.000 0.182 0.000 1.006 11 Q CA -0.592 55.289 55.803 0.131 0.000 0.824 11 Q CB 1.455 30.205 28.738 0.020 0.000 1.306 11 Q HN 0.642 nan 8.270 nan 0.000 0.424 12 N N 3.711 122.469 118.700 0.098 0.000 2.738 12 N HA -0.172 4.570 4.740 0.003 0.000 0.249 12 N C -1.094 174.437 175.510 0.035 0.000 1.047 12 N CA 1.497 54.606 53.050 0.098 0.000 0.707 12 N CB -0.699 37.879 38.487 0.151 0.000 0.937 12 N HN 0.923 nan 8.380 nan 0.000 0.545 13 D N -2.718 117.655 120.400 -0.044 0.000 2.882 13 D HA -0.203 4.439 4.640 0.003 0.000 0.229 13 D C 0.146 176.167 176.300 -0.465 0.000 1.167 13 D CA 1.669 55.534 54.000 -0.226 0.000 0.759 13 D CB -1.126 39.537 40.800 -0.230 0.000 1.088 13 D HN 0.752 nan 8.370 nan 0.000 0.425 14 A N -0.140 122.554 122.820 -0.210 0.000 2.414 14 A HA 0.669 4.991 4.320 0.003 0.000 0.306 14 A C -0.694 176.825 177.584 -0.109 0.000 1.054 14 A CA -0.805 51.093 52.037 -0.232 0.000 0.724 14 A CB 1.624 20.482 19.000 -0.237 0.000 1.267 14 A HN 0.149 nan 8.150 nan 0.000 0.418 15 L N 2.335 123.474 121.223 -0.140 0.000 2.278 15 L HA 0.549 4.891 4.340 0.003 0.000 0.287 15 L C -1.460 175.340 176.870 -0.118 0.000 1.072 15 L CA -0.057 54.757 54.840 -0.044 0.000 0.819 15 L CB -0.245 41.794 42.059 -0.032 0.000 1.176 15 L HN 0.543 nan 8.230 nan 0.000 0.435 16 Y N 6.020 126.328 120.300 0.012 0.000 2.350 16 Y HA 0.463 5.014 4.550 0.003 0.000 0.340 16 Y C 0.166 176.085 175.900 0.032 0.000 1.006 16 Y CA -0.318 57.798 58.100 0.026 0.000 1.166 16 Y CB 0.793 39.268 38.460 0.024 0.000 1.168 16 Y HN 0.436 nan 8.280 nan 0.000 0.502 17 I N 3.992 124.642 120.570 0.133 0.000 2.330 17 I HA 0.293 4.465 4.170 0.003 0.000 0.289 17 I C -0.409 175.768 176.117 0.100 0.000 1.001 17 I CA -0.347 61.012 61.300 0.097 0.000 1.193 17 I CB 1.231 39.264 38.000 0.056 0.000 1.345 17 I HN 0.532 nan 8.210 nan 0.000 0.461 18 T N 7.217 121.822 114.554 0.085 0.000 2.786 18 T HA 0.476 4.828 4.350 0.003 0.000 0.283 18 T C -0.037 174.644 174.700 -0.033 0.000 0.992 18 T CA -0.534 61.598 62.100 0.054 0.000 0.954 18 T CB 1.063 69.990 68.868 0.097 0.000 0.934 18 T HN 0.288 nan 8.240 nan 0.000 0.440 19 L N 3.602 124.787 121.223 -0.064 0.000 2.361 19 L HA 0.392 4.734 4.340 0.003 0.000 0.278 19 L C 0.218 177.086 176.870 -0.005 0.000 1.113 19 L CA -0.232 54.562 54.840 -0.076 0.000 0.849 19 L CB 0.265 42.227 42.059 -0.160 0.000 1.155 19 L HN 0.609 nan 8.230 nan 0.000 0.452 20 D N 3.130 123.548 120.400 0.031 0.000 2.405 20 D HA 0.122 4.764 4.640 0.003 0.000 0.264 20 D C -1.273 175.250 176.300 0.371 0.000 1.240 20 D CA -0.216 53.913 54.000 0.214 0.000 0.893 20 D CB 0.412 41.267 40.800 0.092 0.000 1.198 20 D HN 0.268 nan 8.370 nan 0.000 0.514 21 Y N 3.610 124.020 120.300 0.182 0.000 2.477 21 Y HA 0.360 4.912 4.550 0.004 0.000 0.340 21 Y C -2.145 173.670 175.900 -0.142 0.000 0.987 21 Y CA -2.410 55.645 58.100 -0.075 0.000 1.127 21 Y CB 1.012 39.330 38.460 -0.236 0.000 1.139 21 Y HN 0.151 nan 8.280 nan 0.000 0.637 22 P HA -0.152 nan 4.420 nan 0.000 0.216 22 P C 1.143 178.308 177.300 -0.226 0.000 1.150 22 P CA 1.630 64.617 63.100 -0.189 0.000 0.837 22 P CB 0.592 32.203 31.700 -0.148 0.000 0.786 23 E N -0.227 119.861 120.200 -0.187 0.000 2.171 23 E HA -0.168 4.183 4.350 0.003 0.000 0.197 23 E C 1.169 177.501 176.600 -0.447 0.000 0.997 23 E CA 1.270 57.526 56.400 -0.240 0.000 0.810 23 E CB -0.434 29.195 29.700 -0.118 0.000 0.738 23 E HN 0.313 nan 8.360 nan 0.000 0.467 24 K N -0.252 119.677 120.400 -0.786 0.000 2.536 24 K HA 0.156 4.478 4.320 0.003 0.000 0.203 24 K C -0.683 175.529 176.600 -0.647 0.000 1.063 24 K CA -0.214 55.619 56.287 -0.758 0.000 1.063 24 K CB 0.817 32.683 32.500 -1.056 0.000 0.843 24 K HN -0.145 nan 8.250 nan 0.000 0.521 25 K N 1.665 121.670 120.400 -0.658 0.000 3.451 25 K HA -0.211 4.111 4.320 0.003 0.000 0.273 25 K C -0.615 175.525 176.600 -0.767 0.000 0.944 25 K CA 0.513 56.153 56.287 -1.079 0.000 0.734 25 K CB -1.657 30.159 32.500 -1.141 0.000 1.437 25 K HN 0.359 nan 8.250 nan 0.000 0.454 26 N N -2.367 116.129 118.700 -0.340 0.000 2.708 26 N HA -0.172 4.570 4.740 0.003 0.000 0.249 26 N C 0.442 175.869 175.510 -0.137 0.000 1.097 26 N CA 1.455 54.450 53.050 -0.091 0.000 0.710 26 N CB -1.210 37.288 38.487 0.018 0.000 1.032 26 N HN 0.708 nan 8.380 nan 0.000 0.551 27 G N -0.413 108.229 108.800 -0.263 0.000 2.594 27 G HA2 0.424 4.386 3.960 0.003 0.000 0.243 27 G HA3 0.424 4.386 3.960 0.003 0.000 0.243 27 G C 0.292 175.197 174.900 0.008 0.000 1.229 27 G CA -0.527 44.481 45.100 -0.155 0.000 0.843 27 G HN 0.268 nan 8.290 nan 0.000 0.578 28 L N 2.158 123.404 121.223 0.037 0.000 2.255 28 L HA 0.350 4.692 4.340 0.003 0.000 0.289 28 L C -0.471 176.451 176.870 0.086 0.000 1.046 28 L CA -0.858 54.031 54.840 0.082 0.000 0.816 28 L CB 0.842 42.950 42.059 0.081 0.000 1.197 28 L HN 0.695 nan 8.230 nan 0.000 0.427 29 D N 2.297 122.770 120.400 0.122 0.000 2.687 29 D HA 0.438 5.080 4.640 0.003 0.000 0.264 29 D C 0.631 176.985 176.300 0.089 0.000 1.091 29 D CA -0.556 53.506 54.000 0.103 0.000 1.123 29 D CB 1.347 42.222 40.800 0.124 0.000 1.407 29 D HN 0.238 nan 8.370 nan 0.000 0.591 30 A N -0.679 122.186 122.820 0.075 0.000 2.014 30 A HA -0.065 4.257 4.320 0.003 0.000 0.218 30 A C 1.675 179.294 177.584 0.058 0.000 1.163 30 A CA 1.237 53.311 52.037 0.063 0.000 0.652 30 A CB -0.692 18.341 19.000 0.055 0.000 0.808 30 A HN 0.492 nan 8.150 nan 0.000 0.449 31 E N -0.099 120.144 120.200 0.073 0.000 2.015 31 E HA -0.120 4.232 4.350 0.003 0.000 0.191 31 E C 1.961 178.585 176.600 0.039 0.000 0.991 31 E CA 1.175 57.614 56.400 0.065 0.000 0.802 31 E CB -0.499 29.271 29.700 0.117 0.000 0.759 31 E HN 0.567 nan 8.360 nan 0.000 0.447 32 L N 0.123 121.364 121.223 0.031 0.000 2.083 32 L HA -0.066 4.276 4.340 0.003 0.000 0.209 32 L C 2.086 178.967 176.870 0.018 0.000 1.083 32 L CA 1.869 56.706 54.840 -0.007 0.000 0.752 32 L CB -0.570 41.488 42.059 -0.003 0.000 0.899 32 L HN 0.268 nan 8.230 nan 0.000 0.433 33 G N -1.230 107.596 108.800 0.042 0.000 2.418 33 G HA2 -0.255 3.707 3.960 0.003 0.000 0.217 33 G HA3 -0.255 3.707 3.960 0.003 0.000 0.217 33 G C 1.425 176.341 174.900 0.026 0.000 1.158 33 G CA 1.180 46.305 45.100 0.042 0.000 0.771 33 G HN 0.400 nan 8.290 nan 0.000 0.545 34 T N 1.152 115.718 114.554 0.020 0.000 2.746 34 T HA -0.109 4.243 4.350 0.003 0.000 0.267 34 T C 2.839 177.535 174.700 -0.008 0.000 1.039 34 T CA 1.594 63.697 62.100 0.006 0.000 1.142 34 T CB -0.275 68.596 68.868 0.004 0.000 0.866 34 T HN 0.255 nan 8.240 nan 0.000 0.444 35 S N 1.162 116.851 115.700 -0.018 0.000 2.368 35 S HA -0.014 4.458 4.470 0.003 0.000 0.224 35 S C 1.929 176.517 174.600 -0.020 0.000 1.029 35 S CA 0.618 58.798 58.200 -0.034 0.000 0.988 35 S CB -0.462 62.699 63.200 -0.065 0.000 0.838 35 S HN 0.263 nan 8.310 nan 0.000 0.462 36 L N 1.616 122.834 121.223 -0.009 0.000 2.046 36 L HA 0.008 4.350 4.340 0.003 0.000 0.208 36 L C 2.013 178.891 176.870 0.013 0.000 1.077 36 L CA 1.432 56.275 54.840 0.004 0.000 0.747 36 L CB -0.757 41.312 42.059 0.017 0.000 0.896 36 L HN 0.271 nan 8.230 nan 0.000 0.432 37 L N -0.176 121.055 121.223 0.013 0.000 2.046 37 L HA -0.199 4.143 4.340 0.003 0.000 0.208 37 L C 2.503 179.374 176.870 0.003 0.000 1.077 37 L CA 2.125 56.974 54.840 0.014 0.000 0.747 37 L CB -0.825 41.238 42.059 0.007 0.000 0.896 37 L HN 0.550 nan 8.230 nan 0.000 0.432 38 E N -0.651 119.545 120.200 -0.006 0.000 2.085 38 E HA -0.242 4.110 4.350 0.003 0.000 0.194 38 E C 2.083 178.682 176.600 -0.002 0.000 0.994 38 E CA 1.242 57.637 56.400 -0.009 0.000 0.801 38 E CB -0.180 29.511 29.700 -0.014 0.000 0.743 38 E HN 0.603 nan 8.360 nan 0.000 0.453 39 A N 0.860 123.680 122.820 0.001 0.000 1.902 39 A HA -0.152 4.170 4.320 0.003 0.000 0.217 39 A C 2.162 179.752 177.584 0.010 0.000 1.181 39 A CA 1.385 53.427 52.037 0.008 0.000 0.623 39 A CB -0.601 18.405 19.000 0.011 0.000 0.818 39 A HN 0.342 nan 8.150 nan 0.000 0.443 40 I N -0.938 119.641 120.570 0.014 0.000 2.179 40 I HA -0.276 3.896 4.170 0.003 0.000 0.242 40 I C 2.779 178.904 176.117 0.013 0.000 1.088 40 I CA 1.517 62.828 61.300 0.018 0.000 1.357 40 I CB -0.350 37.668 38.000 0.030 0.000 1.051 40 I HN 0.265 nan 8.210 nan 0.000 0.409 41 R N 0.685 121.191 120.500 0.010 0.000 2.096 41 R HA -0.117 4.224 4.340 0.003 0.000 0.235 41 R C 2.473 178.773 176.300 0.000 0.000 1.127 41 R CA 1.399 57.502 56.100 0.006 0.000 0.968 41 R CB -0.472 29.828 30.300 -0.001 0.000 0.861 41 R HN 0.382 nan 8.270 nan 0.000 0.440 42 A N 0.705 123.525 122.820 -0.001 0.000 1.877 42 A HA -0.104 4.218 4.320 0.003 0.000 0.216 42 A C 2.386 179.968 177.584 -0.005 0.000 1.186 42 A CA 1.831 53.866 52.037 -0.003 0.000 0.620 42 A CB -1.209 17.790 19.000 -0.000 0.000 0.822 42 A HN 0.472 nan 8.150 nan 0.000 0.443 43 G N -0.092 108.706 108.800 -0.004 0.000 2.421 43 G HA2 -0.276 3.686 3.960 0.003 0.000 0.216 43 G HA3 -0.276 3.686 3.960 0.003 0.000 0.216 43 G C 1.367 176.258 174.900 -0.014 0.000 1.171 43 G CA 1.089 46.182 45.100 -0.011 0.000 0.775 43 G HN 0.525 nan 8.290 nan 0.000 0.543 44 N N 1.137 119.832 118.700 -0.007 0.000 2.289 44 N HA -0.055 4.687 4.740 0.003 0.000 0.184 44 N C 1.378 176.881 175.510 -0.012 0.000 1.016 44 N CA 0.656 53.701 53.050 -0.008 0.000 0.872 44 N CB -0.165 38.323 38.487 0.001 0.000 0.973 44 N HN 0.237 nan 8.380 nan 0.000 0.433 45 N N 0.669 119.363 118.700 -0.010 0.000 2.235 45 N HA -0.030 4.712 4.740 0.003 0.000 0.209 45 N C -0.403 175.098 175.510 -0.014 0.000 1.122 45 N CA 0.077 53.120 53.050 -0.011 0.000 0.845 45 N CB 0.547 39.029 38.487 -0.008 0.000 1.004 45 N HN 0.215 nan 8.380 nan 0.000 0.499 46 E N 1.104 121.294 120.200 -0.018 0.000 2.046 46 E HA 0.112 4.464 4.350 0.003 0.000 0.279 46 E C 1.067 177.651 176.600 -0.027 0.000 0.989 46 E CA -0.318 56.070 56.400 -0.021 0.000 0.798 46 E CB 0.513 30.199 29.700 -0.022 0.000 1.086 46 E HN 0.171 nan 8.360 nan 0.000 0.399 47 T N 0.259 114.799 114.554 -0.023 0.000 3.007 47 T HA -0.148 4.204 4.350 0.003 0.000 0.270 47 T C 1.433 176.118 174.700 -0.025 0.000 1.107 47 T CA 1.071 63.155 62.100 -0.027 0.000 1.118 47 T CB -0.210 68.646 68.868 -0.020 0.000 0.889 47 T HN 0.304 nan 8.240 nan 0.000 0.506 48 S N 1.344 117.029 115.700 -0.024 0.000 2.593 48 S HA 0.276 4.748 4.470 0.003 0.000 0.217 48 S C 0.746 175.315 174.600 -0.052 0.000 0.966 48 S CA -0.710 57.476 58.200 -0.023 0.000 0.914 48 S CB -0.906 62.285 63.200 -0.016 0.000 0.776 48 S HN 0.831 nan 8.310 nan 0.000 0.523 49 I N -0.706 119.819 120.570 -0.075 0.000 2.750 49 I HA 0.675 4.847 4.170 0.003 0.000 0.308 49 I C 0.722 176.770 176.117 -0.114 0.000 1.016 49 I CA -1.197 60.008 61.300 -0.159 0.000 1.098 49 I CB 1.364 39.273 38.000 -0.151 0.000 1.279 49 I HN 0.114 nan 8.210 nan 0.000 0.454 50 H N 0.885 119.940 119.070 -0.024 0.000 2.750 50 H HA 0.504 5.062 4.556 0.003 0.000 0.263 50 H C -0.170 175.138 175.328 -0.034 0.000 0.964 50 H CA -0.440 55.587 56.048 -0.035 0.000 1.205 50 H CB 0.062 29.805 29.762 -0.031 0.000 1.454 50 H HN 0.539 nan 8.280 nan 0.000 0.503 51 S N 0.052 115.779 115.700 0.046 0.000 2.588 51 S HA 0.600 5.072 4.470 0.003 0.000 0.275 51 S C -0.972 173.593 174.600 -0.059 0.000 1.130 51 S CA -0.852 57.393 58.200 0.075 0.000 0.855 51 S CB 2.057 65.380 63.200 0.204 0.000 1.116 51 S HN 0.217 nan 8.310 nan 0.000 0.472 52 I N 2.344 122.885 120.570 -0.048 0.000 2.418 52 I HA 0.419 4.591 4.170 0.003 0.000 0.287 52 I C -1.144 174.909 176.117 -0.106 0.000 1.008 52 I CA -0.624 60.623 61.300 -0.087 0.000 1.104 52 I CB 1.352 39.329 38.000 -0.039 0.000 1.264 52 I HN 0.380 nan 8.210 nan 0.000 0.438 53 I N 7.213 127.659 120.570 -0.207 0.000 2.339 53 I HA 0.385 4.557 4.170 0.003 0.000 0.290 53 I C -0.337 175.759 176.117 -0.036 0.000 0.994 53 I CA -0.578 60.616 61.300 -0.177 0.000 1.191 53 I CB 1.411 39.161 38.000 -0.417 0.000 1.343 53 I HN 0.374 nan 8.210 nan 0.000 0.458 54 L N 7.394 128.644 121.223 0.045 0.000 2.282 54 L HA 0.478 4.820 4.340 0.003 0.000 0.288 54 L C 0.164 177.182 176.870 0.247 0.000 1.033 54 L CA -0.160 54.763 54.840 0.138 0.000 0.807 54 L CB 1.145 43.304 42.059 0.167 0.000 1.209 54 L HN 0.646 nan 8.230 nan 0.000 0.423 55 Q N 1.512 121.460 119.800 0.246 0.000 2.565 55 Q HA 0.692 5.034 4.340 0.003 0.000 0.294 55 Q C -1.289 174.788 176.000 0.128 0.000 1.005 55 Q CA -0.954 55.019 55.803 0.283 0.000 0.771 55 Q CB 2.004 30.860 28.738 0.197 0.000 1.486 55 Q HN 0.394 nan 8.270 nan 0.000 0.422 56 S N -0.668 115.089 115.700 0.095 0.000 2.501 56 S HA 0.290 4.762 4.470 0.003 0.000 0.301 56 S C 0.126 174.657 174.600 -0.116 0.000 1.096 56 S CA -0.623 57.531 58.200 -0.078 0.000 1.063 56 S CB 1.602 64.733 63.200 -0.115 0.000 1.042 56 S HN 0.748 nan 8.310 nan 0.000 0.494 57 K N 1.980 122.235 120.400 -0.241 0.000 2.366 57 K HA 0.055 4.377 4.320 0.003 0.000 0.198 57 K C -0.131 176.113 176.600 -0.593 0.000 1.044 57 K CA 0.606 56.645 56.287 -0.412 0.000 0.973 57 K CB 0.001 32.198 32.500 -0.505 0.000 0.767 57 K HN 0.678 nan 8.250 nan 0.000 0.475 58 H N 0.213 119.132 119.070 -0.251 0.000 2.481 58 H HA 0.113 4.673 4.556 0.006 0.000 0.333 58 H C 0.290 175.331 175.328 -0.478 0.000 1.066 58 H CA -0.421 55.370 56.048 -0.428 0.000 1.209 58 H CB 1.842 31.149 29.762 -0.758 0.000 1.445 58 H HN 0.052 nan 8.280 nan 0.000 0.488 59 R N 2.558 122.923 120.500 -0.224 0.000 2.091 59 R HA -0.139 4.203 4.340 0.003 0.000 0.238 59 R C 1.788 177.947 176.300 -0.235 0.000 1.136 59 R CA 1.517 57.508 56.100 -0.182 0.000 0.959 59 R CB -0.015 30.223 30.300 -0.103 0.000 0.856 59 R HN 0.688 nan 8.270 nan 0.000 0.437 60 A N 0.009 122.639 122.820 -0.317 0.000 1.933 60 A HA -0.094 4.228 4.320 0.003 0.000 0.218 60 A C 0.284 177.672 177.584 -0.326 0.000 1.175 60 A CA 1.185 53.100 52.037 -0.203 0.000 0.628 60 A CB -0.175 18.818 19.000 -0.010 0.000 0.814 60 A HN 0.520 nan 8.150 nan 0.000 0.444 61 Y N -6.706 113.337 120.300 -0.427 0.000 2.534 61 Y HA 0.622 5.171 4.550 -0.001 0.000 0.345 61 Y C 0.146 175.818 175.900 -0.380 0.000 1.031 61 Y CA -1.802 55.809 58.100 -0.814 0.000 1.022 61 Y CB 0.368 38.072 38.460 -1.260 0.000 1.292 61 Y HN -0.027 nan 8.280 nan 0.000 0.459 62 F N 1.408 121.179 119.950 -0.298 0.000 2.104 62 F HA 0.323 4.853 4.527 0.004 0.000 0.288 62 F C 0.587 176.383 175.800 -0.006 0.000 1.107 62 F CA 1.528 59.456 58.000 -0.120 0.000 1.208 62 F CB 0.218 39.158 39.000 -0.101 0.000 1.033 62 F HN 0.554 nan 8.300 nan 0.000 0.478 63 S N -1.116 114.554 115.700 -0.051 0.000 2.543 63 S HA 0.309 4.781 4.470 0.003 0.000 0.273 63 S C 0.198 174.757 174.600 -0.069 0.000 1.152 63 S CA -0.144 57.989 58.200 -0.112 0.000 0.910 63 S CB 1.054 64.194 63.200 -0.101 0.000 1.105 63 S HN 0.376 nan 8.310 nan 0.000 0.465 64 S N 2.886 118.521 115.700 -0.109 0.000 2.603 64 S HA 0.490 4.962 4.470 0.003 0.000 0.220 64 S C 1.334 176.002 174.600 0.114 0.000 0.967 64 S CA 0.523 58.735 58.200 0.020 0.000 0.920 64 S CB -0.927 62.260 63.200 -0.022 0.000 0.773 64 S HN 2.133 nan 8.310 nan 0.000 0.529 65 G N 1.701 110.550 108.800 0.082 0.000 2.698 65 G HA2 -0.177 3.785 3.960 0.003 0.000 0.233 65 G HA3 -0.177 3.785 3.960 0.003 0.000 0.233 65 G C -3.125 171.816 174.900 0.068 0.000 1.352 65 G CA -0.678 44.491 45.100 0.115 0.000 0.879 65 G HN 0.403 nan 8.290 nan 0.000 0.567 66 P HA 0.208 nan 4.420 nan 0.000 0.262 66 P C 0.218 177.542 177.300 0.040 0.000 1.199 66 P CA 0.214 63.350 63.100 0.060 0.000 0.763 66 P CB 0.354 32.104 31.700 0.082 0.000 0.790 67 R N 3.267 123.774 120.500 0.011 0.000 2.490 67 R HA 0.166 4.508 4.340 0.003 0.000 0.280 67 R C 1.540 177.846 176.300 0.009 0.000 1.077 67 R CA -0.479 55.615 56.100 -0.010 0.000 1.065 67 R CB 0.378 30.645 30.300 -0.055 0.000 1.003 67 R HN 0.524 nan 8.270 nan 0.000 0.470 68 L N 1.998 123.220 121.223 -0.001 0.000 2.043 68 L HA -0.269 4.073 4.340 0.003 0.000 0.212 68 L C 1.851 178.728 176.870 0.012 0.000 1.075 68 L CA 1.614 56.456 54.840 0.004 0.000 0.752 68 L CB -0.294 41.752 42.059 -0.021 0.000 0.891 68 L HN 0.587 nan 8.230 nan 0.000 0.432 69 E N 0.081 120.279 120.200 -0.004 0.000 2.085 69 E HA -0.209 4.143 4.350 0.003 0.000 0.194 69 E C 1.851 178.462 176.600 0.019 0.000 0.994 69 E CA 1.378 57.777 56.400 -0.001 0.000 0.801 69 E CB -0.219 29.469 29.700 -0.020 0.000 0.743 69 E HN 0.436 nan 8.360 nan 0.000 0.453 70 D N -0.174 120.239 120.400 0.021 0.000 2.149 70 D HA -0.069 4.573 4.640 0.003 0.000 0.201 70 D C 2.008 178.353 176.300 0.075 0.000 0.972 70 D CA 0.566 54.589 54.000 0.038 0.000 0.835 70 D CB -0.156 40.661 40.800 0.027 0.000 0.966 70 D HN 0.162 nan 8.370 nan 0.000 0.476 71 L N 0.246 121.531 121.223 0.103 0.000 2.017 71 L HA -0.164 4.178 4.340 0.003 0.000 0.208 71 L C 2.406 179.416 176.870 0.233 0.000 1.073 71 L CA 0.501 55.465 54.840 0.208 0.000 0.745 71 L CB -0.371 41.825 42.059 0.229 0.000 0.894 71 L HN 0.080 nan 8.230 nan 0.000 0.432 72 L N 0.341 121.635 121.223 0.120 0.000 2.013 72 L HA -0.248 4.094 4.340 0.003 0.000 0.212 72 L C 2.377 179.303 176.870 0.093 0.000 1.073 72 L CA 1.807 56.695 54.840 0.079 0.000 0.753 72 L CB -0.436 41.643 42.059 0.032 0.000 0.890 72 L HN 0.094 nan 8.230 nan 0.000 0.432 73 I N -1.431 119.186 120.570 0.079 0.000 2.151 73 I HA -0.444 3.728 4.170 0.003 0.000 0.243 73 I C 2.577 178.750 176.117 0.094 0.000 1.080 73 I CA 1.696 63.037 61.300 0.068 0.000 1.339 73 I CB -0.753 37.276 38.000 0.050 0.000 1.039 73 I HN 0.386 nan 8.210 nan 0.000 0.409 74 C N 0.775 120.149 119.300 0.125 0.000 2.413 74 C HA -0.168 4.294 4.460 0.003 0.000 0.277 74 C C 3.190 178.333 174.990 0.253 0.000 1.265 74 C CA 0.977 60.078 59.018 0.140 0.000 1.752 74 C CB -1.318 26.463 27.740 0.068 0.000 1.998 74 C HN 0.627 nan 8.230 nan 0.000 0.489 75 A N 0.131 123.151 122.820 0.333 0.000 1.969 75 A HA -0.107 4.215 4.320 0.003 0.000 0.218 75 A C 2.209 179.865 177.584 0.121 0.000 1.169 75 A CA 2.083 54.274 52.037 0.257 0.000 0.635 75 A CB -0.510 18.517 19.000 0.046 0.000 0.810 75 A HN 0.579 nan 8.150 nan 0.000 0.445 76 S N -0.128 115.626 115.700 0.091 0.000 2.496 76 S HA 0.004 4.475 4.470 0.003 0.000 0.224 76 S C 0.613 175.246 174.600 0.055 0.000 0.996 76 S CA -0.015 58.217 58.200 0.054 0.000 0.927 76 S CB -0.215 63.008 63.200 0.039 0.000 0.774 76 S HN 0.638 nan 8.310 nan 0.000 0.524 77 D N 1.635 122.077 120.400 0.070 0.000 2.414 77 D HA 0.063 4.705 4.640 0.003 0.000 0.242 77 D C 0.747 177.079 176.300 0.053 0.000 1.129 77 D CA 0.180 54.213 54.000 0.055 0.000 0.885 77 D CB 0.644 41.477 40.800 0.055 0.000 1.198 77 D HN -0.027 nan 8.370 nan 0.000 0.437 78 Q N 0.844 120.667 119.800 0.038 0.000 2.360 78 Q HA 0.062 4.404 4.340 0.003 0.000 0.202 78 Q C 0.199 176.218 176.000 0.032 0.000 0.915 78 Q CA 0.158 55.981 55.803 0.034 0.000 0.943 78 Q CB 0.104 28.857 28.738 0.025 0.000 1.064 78 Q HN 0.471 nan 8.270 nan 0.000 0.511 79 S N 0.392 116.110 115.700 0.030 0.000 2.568 79 S HA 0.311 4.782 4.470 0.003 0.000 0.302 79 S C 0.145 174.760 174.600 0.024 0.000 1.082 79 S CA -0.685 57.529 58.200 0.023 0.000 1.009 79 S CB 1.703 64.912 63.200 0.015 0.000 1.069 79 S HN 0.043 nan 8.310 nan 0.000 0.500 80 D N 1.461 121.871 120.400 0.017 0.000 2.328 80 D HA 0.039 4.681 4.640 0.003 0.000 0.226 80 D C 1.268 177.563 176.300 -0.009 0.000 1.066 80 D CA -0.163 53.841 54.000 0.008 0.000 0.861 80 D CB -0.377 40.428 40.800 0.009 0.000 0.912 80 D HN 0.286 nan 8.370 nan 0.000 0.521 81 V N 0.878 120.789 119.914 -0.004 0.000 2.270 81 V HA -0.208 3.914 4.120 0.003 0.000 0.245 81 V C 2.630 178.719 176.094 -0.010 0.000 1.043 81 V CA 1.456 63.751 62.300 -0.009 0.000 1.014 81 V CB -0.381 31.439 31.823 -0.005 0.000 0.645 81 V HN 0.222 nan 8.190 nan 0.000 0.447 82 R N -0.285 120.213 120.500 -0.004 0.000 2.081 82 R HA -0.144 4.197 4.340 0.003 0.000 0.235 82 R C 2.229 178.517 176.300 -0.019 0.000 1.131 82 R CA 1.494 57.593 56.100 -0.002 0.000 0.960 82 R CB -0.904 29.401 30.300 0.008 0.000 0.856 82 R HN 0.423 nan 8.270 nan 0.000 0.436 83 L N 1.312 122.506 121.223 -0.049 0.000 2.056 83 L HA -0.115 4.227 4.340 0.003 0.000 0.207 83 L C 2.283 179.107 176.870 -0.076 0.000 1.078 83 L CA 1.686 56.459 54.840 -0.112 0.000 0.749 83 L CB -0.228 41.703 42.059 -0.213 0.000 0.901 83 L HN -0.049 nan 8.230 nan 0.000 0.433 84 R N -0.615 119.859 120.500 -0.044 0.000 2.148 84 R HA -0.091 4.251 4.340 0.003 0.000 0.223 84 R C 2.135 178.451 176.300 0.027 0.000 1.088 84 R CA 1.282 57.373 56.100 -0.014 0.000 0.985 84 R CB -0.201 30.086 30.300 -0.022 0.000 0.880 84 R HN 0.523 nan 8.270 nan 0.000 0.451 85 E N 0.044 120.256 120.200 0.020 0.000 2.072 85 E HA -0.149 4.203 4.350 0.003 0.000 0.190 85 E C 1.988 178.640 176.600 0.086 0.000 0.982 85 E CA 1.136 57.568 56.400 0.053 0.000 0.803 85 E CB 0.026 29.743 29.700 0.028 0.000 0.755 85 E HN 0.079 nan 8.360 nan 0.000 0.453 86 V N 1.123 121.066 119.914 0.049 0.000 2.379 86 V HA -0.197 3.925 4.120 0.003 0.000 0.245 86 V C 2.060 178.192 176.094 0.062 0.000 1.044 86 V CA 1.314 63.644 62.300 0.051 0.000 1.036 86 V CB -0.184 31.655 31.823 0.027 0.000 0.664 86 V HN 0.241 nan 8.190 nan 0.000 0.453 87 L N -0.315 120.936 121.223 0.047 0.000 2.042 87 L HA -0.219 4.123 4.340 0.003 0.000 0.210 87 L C 2.555 179.488 176.870 0.105 0.000 1.076 87 L CA 2.182 57.054 54.840 0.054 0.000 0.749 87 L CB -0.848 41.225 42.059 0.023 0.000 0.893 87 L HN 0.496 nan 8.230 nan 0.000 0.432 88 H N -0.428 118.669 119.070 0.044 0.000 2.321 88 H HA -0.146 4.412 4.556 0.003 0.000 0.300 88 H C 2.036 177.466 175.328 0.170 0.000 1.087 88 H CA 1.990 58.099 56.048 0.102 0.000 1.319 88 H CB -0.019 29.799 29.762 0.092 0.000 1.379 88 H HN 0.030 nan 8.280 nan 0.000 0.501 89 V N 0.358 120.347 119.914 0.126 0.000 2.323 89 V HA -0.203 3.919 4.120 0.003 0.000 0.244 89 V C 2.700 178.831 176.094 0.062 0.000 1.041 89 V CA 1.695 64.034 62.300 0.065 0.000 1.025 89 V CB -0.667 31.196 31.823 0.068 0.000 0.656 89 V HN 0.358 nan 8.190 nan 0.000 0.451 90 L N 0.271 121.532 121.223 0.062 0.000 2.046 90 L HA -0.152 4.190 4.340 0.003 0.000 0.208 90 L C 2.532 179.427 176.870 0.042 0.000 1.077 90 L CA 1.433 56.309 54.840 0.059 0.000 0.747 90 L CB -0.823 41.277 42.059 0.067 0.000 0.896 90 L HN 0.364 nan 8.230 nan 0.000 0.432 91 N N -0.705 118.000 118.700 0.010 0.000 2.104 91 N HA -0.200 4.542 4.740 0.003 0.000 0.190 91 N C 1.833 177.273 175.510 -0.118 0.000 1.024 91 N CA 1.206 54.222 53.050 -0.058 0.000 0.853 91 N CB -0.431 37.995 38.487 -0.101 0.000 1.008 91 N HN 0.397 nan 8.380 nan 0.000 0.424 92 H N -0.182 118.818 119.070 -0.116 0.000 2.387 92 H HA -0.003 4.555 4.556 0.003 0.000 0.299 92 H C 2.111 177.418 175.328 -0.036 0.000 1.090 92 H CA 0.997 56.980 56.048 -0.108 0.000 1.332 92 H CB -0.229 29.427 29.762 -0.177 0.000 1.386 92 H HN 0.257 nan 8.280 nan 0.000 0.516 93 C N 0.128 119.485 119.300 0.094 0.000 2.413 93 C HA -0.119 4.343 4.460 0.003 0.000 0.276 93 C C 3.014 178.050 174.990 0.077 0.000 1.236 93 C CA 0.777 59.841 59.018 0.076 0.000 1.735 93 C CB -0.964 26.816 27.740 0.066 0.000 2.031 93 C HN 0.293 nan 8.230 nan 0.000 0.474 94 V N 0.669 120.625 119.914 0.069 0.000 2.287 94 V HA -0.215 3.907 4.120 0.003 0.000 0.248 94 V C 2.352 178.520 176.094 0.122 0.000 1.053 94 V CA 2.130 64.488 62.300 0.097 0.000 1.027 94 V CB -0.792 31.094 31.823 0.104 0.000 0.646 94 V HN 0.507 nan 8.190 nan 0.000 0.447 95 L N 0.012 121.264 121.223 0.048 0.000 2.056 95 L HA -0.111 4.231 4.340 0.003 0.000 0.207 95 L C 2.414 179.365 176.870 0.134 0.000 1.078 95 L CA 1.881 56.752 54.840 0.052 0.000 0.749 95 L CB -0.783 41.223 42.059 -0.088 0.000 0.901 95 L HN 0.330 nan 8.230 nan 0.000 0.433 96 E N -0.539 119.725 120.200 0.107 0.000 2.208 96 E HA -0.141 4.211 4.350 0.003 0.000 0.193 96 E C 2.299 178.956 176.600 0.095 0.000 0.988 96 E CA 1.165 57.626 56.400 0.101 0.000 0.828 96 E CB -0.012 29.743 29.700 0.090 0.000 0.763 96 E HN 0.580 nan 8.360 nan 0.000 0.478 97 I N 0.377 121.013 120.570 0.110 0.000 2.202 97 I HA -0.250 3.922 4.170 0.003 0.000 0.242 97 I C 2.320 178.516 176.117 0.132 0.000 1.091 97 I CA 0.893 62.251 61.300 0.097 0.000 1.368 97 I CB -0.241 37.810 38.000 0.085 0.000 1.058 97 I HN 0.018 nan 8.210 nan 0.000 0.410 98 F N 1.835 121.817 119.950 0.054 0.000 2.171 98 F HA -0.233 4.296 4.527 0.003 0.000 0.300 98 F C 2.507 178.341 175.800 0.057 0.000 1.090 98 F CA 1.866 59.918 58.000 0.087 0.000 1.293 98 F CB -0.269 38.823 39.000 0.154 0.000 1.013 98 F HN 0.091 nan 8.300 nan 0.000 0.486 99 T N -2.559 112.063 114.554 0.114 0.000 3.163 99 T HA 0.155 4.507 4.350 0.003 0.000 0.252 99 T C 0.841 175.529 174.700 -0.020 0.000 1.056 99 T CA 0.214 62.324 62.100 0.016 0.000 0.947 99 T CB -0.640 68.282 68.868 0.091 0.000 1.016 99 T HN 0.152 nan 8.240 nan 0.000 0.554 100 S N 3.367 119.055 115.700 -0.021 0.000 2.549 100 S HA 0.170 4.642 4.470 0.003 0.000 0.286 100 S C -1.045 173.528 174.600 -0.045 0.000 1.314 100 S CA -1.145 57.042 58.200 -0.021 0.000 1.062 100 S CB 0.866 64.059 63.200 -0.012 0.000 0.865 100 S HN 0.244 nan 8.310 nan 0.000 0.498 101 P HA 0.086 nan 4.420 nan 0.000 0.245 101 P C -0.319 176.959 177.300 -0.036 0.000 1.206 101 P CA 0.414 63.488 63.100 -0.043 0.000 0.781 101 P CB 0.200 31.876 31.700 -0.040 0.000 0.994 102 K N 0.277 120.663 120.400 -0.023 0.000 2.098 102 K HA 0.307 4.629 4.320 0.003 0.000 0.257 102 K C 0.065 176.669 176.600 0.006 0.000 0.999 102 K CA -1.067 55.218 56.287 -0.003 0.000 0.924 102 K CB 0.883 33.380 32.500 -0.004 0.000 1.028 102 K HN -0.200 nan 8.250 nan 0.000 0.466 103 V N 2.160 122.098 119.914 0.040 0.000 2.521 103 V HA 0.059 4.180 4.120 0.003 0.000 0.286 103 V C 0.556 176.688 176.094 0.064 0.000 1.034 103 V CA -0.081 62.255 62.300 0.061 0.000 1.045 103 V CB 0.353 32.234 31.823 0.097 0.000 0.974 103 V HN 0.883 nan 8.190 nan 0.000 0.480 104 T N 2.664 117.243 114.554 0.042 0.000 2.779 104 T HA 0.761 5.113 4.350 0.003 0.000 0.280 104 T C -0.805 173.898 174.700 0.004 0.000 0.987 104 T CA -0.692 61.417 62.100 0.015 0.000 0.966 104 T CB 1.488 70.355 68.868 -0.002 0.000 0.933 104 T HN 0.312 nan 8.240 nan 0.000 0.442 105 V N 1.963 121.863 119.914 -0.022 0.000 2.588 105 V HA 0.823 4.945 4.120 0.003 0.000 0.304 105 V C 0.055 176.118 176.094 -0.053 0.000 1.042 105 V CA -1.173 61.082 62.300 -0.074 0.000 0.877 105 V CB 1.687 33.421 31.823 -0.149 0.000 0.996 105 V HN 1.280 nan 8.190 nan 0.000 0.425 106 A N 4.854 127.636 122.820 -0.063 0.000 2.304 106 A HA 0.862 5.184 4.320 0.003 0.000 0.323 106 A C -1.123 176.410 177.584 -0.085 0.000 1.195 106 A CA -0.480 51.529 52.037 -0.048 0.000 0.826 106 A CB 0.797 19.744 19.000 -0.088 0.000 1.184 106 A HN 0.631 nan 8.150 nan 0.000 0.496 107 L N 4.235 125.437 121.223 -0.036 0.000 2.264 107 L HA 0.333 4.675 4.340 0.003 0.000 0.287 107 L C -0.330 176.469 176.870 -0.118 0.000 1.039 107 L CA -0.221 54.597 54.840 -0.036 0.000 0.829 107 L CB 0.867 42.955 42.059 0.049 0.000 1.211 107 L HN 0.503 nan 8.230 nan 0.000 0.427 108 I N 4.610 125.052 120.570 -0.214 0.000 2.282 108 I HA 0.159 4.331 4.170 0.003 0.000 0.290 108 I C 1.083 177.135 176.117 -0.108 0.000 1.090 108 I CA -0.122 60.982 61.300 -0.328 0.000 1.231 108 I CB 0.437 38.292 38.000 -0.241 0.000 1.434 108 I HN 0.591 nan 8.210 nan 0.000 0.487 109 N N 4.905 123.600 118.700 -0.008 0.000 2.258 109 N HA -0.008 4.734 4.740 0.003 0.000 0.183 109 N C 0.848 176.310 175.510 -0.080 0.000 1.029 109 N CA 0.548 53.583 53.050 -0.024 0.000 0.857 109 N CB 0.047 38.533 38.487 -0.002 0.000 1.008 109 N HN 0.447 nan 8.380 nan 0.000 0.433 110 G N -0.623 108.113 108.800 -0.107 0.000 3.008 110 G HA2 0.454 4.416 3.960 0.003 0.000 0.181 110 G HA3 0.454 4.416 3.960 0.003 0.000 0.181 110 G C -0.962 173.787 174.900 -0.253 0.000 1.309 110 G CA -0.481 44.512 45.100 -0.180 0.000 1.009 110 G HN 0.332 nan 8.290 nan 0.000 0.584 111 Y N -0.917 119.247 120.300 -0.226 0.000 2.457 111 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 111 Y C 0.086 175.730 175.900 -0.428 0.000 1.240 111 Y CA -1.264 56.578 58.100 -0.431 0.000 1.437 111 Y CB 0.670 38.843 38.460 -0.477 0.000 1.328 111 Y HN 0.545 nan 8.280 nan 0.000 0.588 112 A N 3.471 126.120 122.820 -0.285 0.000 2.411 112 A HA 0.589 4.911 4.320 0.003 0.000 0.285 112 A C -2.024 175.671 177.584 0.185 0.000 1.129 112 A CA -0.681 51.348 52.037 -0.013 0.000 0.736 112 A CB 0.027 19.091 19.000 0.106 0.000 1.186 112 A HN 0.623 nan 8.150 nan 0.000 0.445 113 Y N 1.452 121.885 120.300 0.222 0.000 2.360 113 Y HA 0.611 5.162 4.550 0.002 0.000 0.337 113 Y C 1.341 177.338 175.900 0.161 0.000 1.039 113 Y CA -0.156 58.027 58.100 0.139 0.000 1.109 113 Y CB 1.238 39.732 38.460 0.057 0.000 1.201 113 Y HN 1.403 nan 8.280 nan 0.000 0.458 114 G N 2.087 111.069 108.800 0.303 0.000 2.634 114 G HA2 -0.357 3.604 3.960 0.003 0.000 0.309 114 G HA3 -0.357 3.604 3.960 0.003 0.000 0.309 114 G C 1.414 176.500 174.900 0.309 0.000 1.265 114 G CA 0.555 45.761 45.100 0.177 0.000 0.998 114 G HN 1.204 nan 8.290 nan 0.000 0.551 115 G N 0.416 109.370 108.800 0.258 0.000 2.462 115 G HA2 0.165 4.127 3.960 0.003 0.000 0.220 115 G HA3 0.165 4.127 3.960 0.003 0.000 0.220 115 G C 1.863 176.909 174.900 0.243 0.000 1.121 115 G CA 1.894 47.147 45.100 0.255 0.000 0.758 115 G HN 1.789 nan 8.290 nan 0.000 0.559 116 G N 0.109 109.066 108.800 0.262 0.000 2.450 116 G HA2 -0.184 3.778 3.960 0.003 0.000 0.220 116 G HA3 -0.184 3.778 3.960 0.003 0.000 0.220 116 G C 1.501 176.674 174.900 0.455 0.000 1.130 116 G CA 1.035 46.309 45.100 0.291 0.000 0.760 116 G HN 0.411 nan 8.290 nan 0.000 0.557 117 F N 1.484 121.606 119.950 0.286 0.000 2.343 117 F HA 0.213 4.742 4.527 0.003 0.000 0.286 117 F C 2.217 178.147 175.800 0.218 0.000 1.057 117 F CA 0.543 58.704 58.000 0.268 0.000 1.365 117 F CB -0.213 38.987 39.000 0.332 0.000 1.114 117 F HN -0.010 nan 8.300 nan 0.000 0.545 118 N N 0.767 119.516 118.700 0.081 0.000 2.149 118 N HA -0.200 4.542 4.740 0.003 0.000 0.188 118 N C 1.973 177.412 175.510 -0.119 0.000 1.019 118 N CA 1.788 54.805 53.050 -0.055 0.000 0.857 118 N CB -0.506 38.111 38.487 0.216 0.000 0.997 118 N HN 0.376 nan 8.380 nan 0.000 0.426 119 M N -0.130 119.469 119.600 -0.003 0.000 2.149 119 M HA -0.078 4.404 4.480 0.003 0.000 0.261 119 M C 1.363 177.594 176.300 -0.115 0.000 1.064 119 M CA 1.141 56.441 55.300 0.001 0.000 1.102 119 M CB -0.239 32.410 32.600 0.082 0.000 1.369 119 M HN 0.074 nan 8.290 nan 0.000 0.408 120 M N -0.100 119.393 119.600 -0.177 0.000 2.557 120 M HA -0.025 4.457 4.480 0.003 0.000 0.259 120 M C 1.840 177.905 176.300 -0.392 0.000 1.086 120 M CA 1.001 56.167 55.300 -0.225 0.000 1.096 120 M CB -1.101 31.388 32.600 -0.185 0.000 1.424 120 M HN 0.332 nan 8.290 nan 0.000 0.488 121 L N -0.192 120.683 121.223 -0.580 0.000 2.456 121 L HA -0.099 4.243 4.340 0.003 0.000 0.224 121 L C 2.403 178.722 176.870 -0.920 0.000 1.148 121 L CA 0.469 54.898 54.840 -0.686 0.000 0.825 121 L CB -0.770 40.892 42.059 -0.663 0.000 0.937 121 L HN 0.252 nan 8.230 nan 0.000 0.450 122 A N -1.202 121.153 122.820 -0.774 0.000 2.167 122 A HA -0.032 4.290 4.320 0.003 0.000 0.214 122 A C 1.199 178.754 177.584 -0.049 0.000 1.151 122 A CA 0.071 51.903 52.037 -0.341 0.000 0.735 122 A CB -0.590 18.423 19.000 0.022 0.000 0.802 122 A HN 0.422 nan 8.150 nan 0.000 0.467 123 C N 0.494 119.720 119.300 -0.123 0.000 2.595 123 C HA 0.190 4.652 4.460 0.003 0.000 0.384 123 C C 1.402 176.369 174.990 -0.039 0.000 1.289 123 C CA -0.466 58.517 59.018 -0.058 0.000 2.372 123 C CB 0.320 28.020 27.740 -0.067 0.000 2.593 123 C HN 0.593 nan 8.230 nan 0.000 0.639 124 D N 0.152 120.542 120.400 -0.017 0.000 2.178 124 D HA -0.036 4.606 4.640 0.003 0.000 0.201 124 D C 0.899 177.207 176.300 0.014 0.000 0.980 124 D CA 1.383 55.388 54.000 0.008 0.000 0.842 124 D CB 0.143 40.963 40.800 0.033 0.000 0.948 124 D HN 0.520 nan 8.370 nan 0.000 0.472 125 R N -0.502 119.986 120.500 -0.019 0.000 2.584 125 R HA 0.398 4.740 4.340 0.003 0.000 0.276 125 R C -1.442 174.810 176.300 -0.080 0.000 1.046 125 R CA -0.657 55.413 56.100 -0.050 0.000 0.906 125 R CB 1.450 31.687 30.300 -0.105 0.000 1.215 125 R HN -0.267 nan 8.270 nan 0.000 0.449 126 R N 3.768 124.237 120.500 -0.053 0.000 2.393 126 R HA 0.504 4.846 4.340 0.003 0.000 0.315 126 R C -0.848 175.438 176.300 -0.024 0.000 0.952 126 R CA -0.276 55.806 56.100 -0.029 0.000 0.842 126 R CB 1.415 31.741 30.300 0.044 0.000 1.163 126 R HN 0.447 nan 8.270 nan 0.000 0.450 127 I N 1.888 122.428 120.570 -0.049 0.000 2.433 127 I HA 0.651 4.823 4.170 0.003 0.000 0.292 127 I C -0.201 175.911 176.117 -0.008 0.000 1.001 127 I CA -0.915 60.361 61.300 -0.040 0.000 1.119 127 I CB 2.137 40.085 38.000 -0.086 0.000 1.289 127 I HN 0.595 nan 8.210 nan 0.000 0.438 128 A N 6.835 129.672 122.820 0.029 0.000 2.355 128 A HA 0.801 5.123 4.320 0.003 0.000 0.324 128 A C -0.604 176.999 177.584 0.031 0.000 1.117 128 A CA -0.629 51.440 52.037 0.054 0.000 0.785 128 A CB 1.099 20.205 19.000 0.177 0.000 1.254 128 A HN 0.678 nan 8.150 nan 0.000 0.453 129 L N 1.349 122.578 121.223 0.011 0.000 2.417 129 L HA 0.240 4.582 4.340 0.003 0.000 0.268 129 L C 1.958 178.841 176.870 0.022 0.000 1.158 129 L CA -0.414 54.431 54.840 0.007 0.000 0.819 129 L CB 0.593 42.646 42.059 -0.010 0.000 1.112 129 L HN 1.069 nan 8.230 nan 0.000 0.458 130 R N 1.924 122.439 120.500 0.024 0.000 2.139 130 R HA -0.189 4.153 4.340 0.003 0.000 0.243 130 R C 2.077 178.397 176.300 0.033 0.000 1.145 130 R CA 2.027 58.148 56.100 0.035 0.000 0.976 130 R CB -0.157 30.159 30.300 0.026 0.000 0.866 130 R HN 0.679 nan 8.270 nan 0.000 0.449 131 R N -0.318 120.188 120.500 0.011 0.000 2.299 131 R HA 0.281 4.623 4.340 0.003 0.000 0.197 131 R C 0.367 176.649 176.300 -0.030 0.000 0.971 131 R CA 0.472 56.573 56.100 0.001 0.000 1.030 131 R CB -0.174 30.123 30.300 -0.004 0.000 0.932 131 R HN 0.121 nan 8.270 nan 0.000 0.477 132 A N 2.068 124.850 122.820 -0.063 0.000 2.520 132 A HA 0.174 4.496 4.320 0.003 0.000 0.235 132 A C -0.332 177.073 177.584 -0.297 0.000 1.065 132 A CA 0.219 52.119 52.037 -0.229 0.000 0.764 132 A CB 0.329 19.159 19.000 -0.284 0.000 1.002 132 A HN 0.205 nan 8.150 nan 0.000 0.502 133 K N 0.494 120.573 120.400 -0.535 0.000 2.435 133 K HA 0.682 5.004 4.320 0.003 0.000 0.251 133 K C -1.501 174.629 176.600 -0.784 0.000 0.954 133 K CA -0.168 55.876 56.287 -0.405 0.000 0.820 133 K CB 1.870 34.314 32.500 -0.093 0.000 1.292 133 K HN 0.595 nan 8.250 nan 0.000 0.436 134 F N 0.912 120.543 119.950 -0.531 0.000 2.588 134 F HA 0.631 5.162 4.527 0.006 0.000 0.314 134 F C -0.557 174.911 175.800 -0.552 0.000 1.069 134 F CA -1.258 56.311 58.000 -0.719 0.000 0.931 134 F CB 1.735 39.848 39.000 -1.478 0.000 1.260 134 F HN 0.184 nan 8.300 nan 0.000 0.465 135 L N 1.960 123.214 121.223 0.052 0.000 2.526 135 L HA 0.526 4.868 4.340 0.003 0.000 0.263 135 L C -1.568 175.432 176.870 0.217 0.000 0.943 135 L CA -0.291 54.610 54.840 0.101 0.000 0.859 135 L CB 2.084 44.042 42.059 -0.169 0.000 1.313 135 L HN 0.506 nan 8.230 nan 0.000 0.406 136 E N 3.658 124.015 120.200 0.261 0.000 2.186 136 E HA 0.331 4.683 4.350 0.003 0.000 0.255 136 E C -0.764 175.893 176.600 0.095 0.000 0.881 136 E CA -0.223 56.315 56.400 0.231 0.000 0.752 136 E CB 1.530 31.476 29.700 0.410 0.000 1.176 136 E HN 0.475 nan 8.360 nan 0.000 0.421 137 N N 2.040 120.654 118.700 -0.142 0.000 2.338 137 N HA 0.147 4.889 4.740 0.003 0.000 0.251 137 N C 0.363 175.818 175.510 -0.092 0.000 1.199 137 N CA -0.223 52.764 53.050 -0.105 0.000 0.879 137 N CB -0.011 38.379 38.487 -0.162 0.000 1.159 137 N HN 0.225 nan 8.380 nan 0.000 0.514 138 F N -0.428 119.589 119.950 0.112 0.000 2.171 138 F HA -0.076 4.454 4.527 0.005 0.000 0.300 138 F C 2.372 178.234 175.800 0.104 0.000 1.090 138 F CA 1.067 59.131 58.000 0.107 0.000 1.293 138 F CB -0.362 38.709 39.000 0.119 0.000 1.013 138 F HN 0.310 nan 8.300 nan 0.000 0.486 139 H N 0.781 119.970 119.070 0.198 0.000 2.293 139 H HA -0.094 4.463 4.556 0.003 0.000 0.300 139 H C 2.123 177.485 175.328 0.056 0.000 1.082 139 H CA 1.801 57.913 56.048 0.107 0.000 1.308 139 H CB 0.024 29.832 29.762 0.077 0.000 1.375 139 H HN -0.183 nan 8.280 nan 0.000 0.495 140 K N 0.139 120.567 120.400 0.046 0.000 2.147 140 K HA -0.091 4.231 4.320 0.003 0.000 0.205 140 K C 2.209 178.770 176.600 -0.063 0.000 1.049 140 K CA 1.377 57.636 56.287 -0.047 0.000 0.936 140 K CB -0.302 32.190 32.500 -0.013 0.000 0.722 140 K HN 0.495 nan 8.250 nan 0.000 0.446 141 M N -0.428 119.155 119.600 -0.028 0.000 2.476 141 M HA 0.039 4.521 4.480 0.003 0.000 0.262 141 M C 0.924 177.195 176.300 -0.048 0.000 1.079 141 M CA 1.015 56.292 55.300 -0.038 0.000 1.104 141 M CB -0.159 32.430 32.600 -0.018 0.000 1.409 141 M HN 0.338 nan 8.290 nan 0.000 0.467 142 G N 2.682 111.460 108.800 -0.036 0.000 2.176 142 G HA2 -0.239 3.723 3.960 0.003 0.000 0.252 142 G HA3 -0.239 3.723 3.960 0.003 0.000 0.252 142 G C 0.053 174.956 174.900 0.005 0.000 1.024 142 G CA 0.542 45.614 45.100 -0.047 0.000 0.755 142 G HN 0.644 nan 8.290 nan 0.000 0.507 143 I N -2.494 118.141 120.570 0.109 0.000 2.957 143 I HA 0.887 5.059 4.170 0.003 0.000 0.310 143 I C 0.429 176.685 176.117 0.231 0.000 1.063 143 I CA -0.743 60.669 61.300 0.187 0.000 1.033 143 I CB 2.114 40.293 38.000 0.298 0.000 1.230 143 I HN 0.229 nan 8.210 nan 0.000 0.447 144 S N 2.065 117.863 115.700 0.163 0.000 2.652 144 S HA 0.608 5.080 4.470 0.003 0.000 0.270 144 S C -2.638 171.868 174.600 -0.158 0.000 1.243 144 S CA -1.202 57.011 58.200 0.023 0.000 0.999 144 S CB 0.466 63.681 63.200 0.024 0.000 0.973 144 S HN 0.545 nan 8.310 nan 0.000 0.544 145 P HA 0.356 nan 4.420 nan 0.000 0.275 145 P C -0.812 176.310 177.300 -0.297 0.000 1.227 145 P CA -0.146 62.382 63.100 -0.954 0.000 0.781 145 P CB 0.493 31.751 31.700 -0.736 0.000 0.906 146 D N 1.298 121.645 120.400 -0.089 0.000 2.732 146 D HA 0.243 4.885 4.640 0.003 0.000 0.292 146 D C 0.117 176.499 176.300 0.138 0.000 1.135 146 D CA -0.796 53.248 54.000 0.074 0.000 1.071 146 D CB 0.224 41.112 40.800 0.147 0.000 1.457 146 D HN 0.243 nan 8.370 nan 0.000 0.547 147 L N -0.153 121.141 121.223 0.118 0.000 3.839 147 L HA -0.196 4.146 4.340 0.003 0.000 0.416 147 L C 1.241 178.205 176.870 0.157 0.000 1.195 147 L CA 0.675 55.592 54.840 0.128 0.000 0.946 147 L CB -2.109 40.048 42.059 0.163 0.000 1.891 147 L HN 1.038 nan 8.230 nan 0.000 0.963 148 G N -1.889 106.980 108.800 0.114 0.000 2.199 148 G HA2 -0.277 3.685 3.960 0.003 0.000 0.254 148 G HA3 -0.277 3.685 3.960 0.003 0.000 0.254 148 G C 1.007 176.047 174.900 0.233 0.000 0.982 148 G CA 0.732 45.918 45.100 0.144 0.000 0.632 148 G HN 0.966 nan 8.290 nan 0.000 0.529 149 A N 0.893 123.827 122.820 0.191 0.000 1.978 149 A HA 0.160 4.482 4.320 0.003 0.000 0.220 149 A C 2.657 180.285 177.584 0.072 0.000 1.170 149 A CA 2.811 54.952 52.037 0.173 0.000 0.636 149 A CB -0.710 18.362 19.000 0.120 0.000 0.810 149 A HN 1.776 nan 8.150 nan 0.000 0.448 150 S N -2.322 113.378 115.700 -0.000 0.000 2.481 150 S HA -0.108 4.364 4.470 0.003 0.000 0.231 150 S C 1.737 176.332 174.600 -0.009 0.000 0.996 150 S CA 1.103 59.287 58.200 -0.027 0.000 0.942 150 S CB -0.541 62.631 63.200 -0.047 0.000 0.768 150 S HN 0.655 nan 8.310 nan 0.000 0.520 151 Y N 0.878 121.076 120.300 -0.170 0.000 2.266 151 Y HA 0.262 4.814 4.550 0.003 0.000 0.294 151 Y C 1.558 177.285 175.900 -0.289 0.000 1.127 151 Y CA 0.743 58.655 58.100 -0.313 0.000 1.140 151 Y CB -0.294 37.823 38.460 -0.572 0.000 1.071 151 Y HN 0.205 nan 8.280 nan 0.000 0.525 152 F N 0.198 120.177 119.950 0.047 0.000 2.163 152 F HA -0.127 4.402 4.527 0.003 0.000 0.297 152 F C 2.162 177.932 175.800 -0.051 0.000 1.094 152 F CA 1.284 59.277 58.000 -0.013 0.000 1.290 152 F CB -0.922 38.123 39.000 0.075 0.000 1.017 152 F HN 0.016 nan 8.300 nan 0.000 0.483 153 L N 0.333 121.651 121.223 0.159 0.000 1.989 153 L HA -0.187 4.155 4.340 0.003 0.000 0.211 153 L C -0.257 176.627 176.870 0.023 0.000 1.071 153 L CA 1.561 56.457 54.840 0.094 0.000 0.749 153 L CB -2.127 39.980 42.059 0.080 0.000 0.890 153 L HN 0.068 nan 8.230 nan 0.000 0.431 154 P HA -0.139 nan 4.420 nan 0.000 0.219 154 P C 1.364 178.644 177.300 -0.035 0.000 1.150 154 P CA 1.382 64.477 63.100 -0.009 0.000 0.814 154 P CB -0.100 31.615 31.700 0.025 0.000 0.787 155 R N -0.771 119.668 120.500 -0.101 0.000 2.115 155 R HA 0.065 4.407 4.340 0.003 0.000 0.226 155 R C 2.413 178.706 176.300 -0.011 0.000 1.100 155 R CA 0.929 56.966 56.100 -0.104 0.000 0.980 155 R CB -0.447 29.706 30.300 -0.245 0.000 0.875 155 R HN 0.257 nan 8.270 nan 0.000 0.445 156 I N 0.127 120.715 120.570 0.030 0.000 2.429 156 I HA -0.096 4.076 4.170 0.003 0.000 0.247 156 I C 2.123 178.257 176.117 0.027 0.000 1.099 156 I CA 0.957 62.289 61.300 0.053 0.000 1.422 156 I CB 0.099 38.153 38.000 0.089 0.000 1.112 156 I HN 0.132 nan 8.210 nan 0.000 0.430 157 I N -1.788 118.792 120.570 0.016 0.000 4.057 157 I HA 0.524 4.696 4.170 0.003 0.000 0.334 157 I C 0.681 176.789 176.117 -0.015 0.000 1.308 157 I CA -0.039 61.256 61.300 -0.008 0.000 1.125 157 I CB 0.516 38.500 38.000 -0.028 0.000 1.034 157 I HN 0.166 nan 8.210 nan 0.000 0.401 158 G N 1.163 109.962 108.800 -0.001 0.000 2.650 158 G HA2 -0.305 3.657 3.960 0.003 0.000 0.686 158 G HA3 -0.305 3.657 3.960 0.003 0.000 0.686 158 G C -0.354 174.563 174.900 0.028 0.000 1.205 158 G CA -0.016 45.096 45.100 0.019 0.000 0.781 158 G HN 0.317 nan 8.290 nan 0.000 0.648 159 Y N 0.927 121.201 120.300 -0.043 0.000 2.114 159 Y HA -0.064 4.488 4.550 0.004 0.000 0.284 159 Y C 2.678 178.556 175.900 -0.037 0.000 1.143 159 Y CA 2.920 60.995 58.100 -0.042 0.000 1.135 159 Y CB -0.113 38.322 38.460 -0.042 0.000 0.980 159 Y HN 0.738 nan 8.280 nan 0.000 0.499 160 E N 0.154 120.352 120.200 -0.002 0.000 2.085 160 E HA -0.252 4.100 4.350 0.003 0.000 0.194 160 E C 2.041 178.546 176.600 -0.159 0.000 0.994 160 E CA 1.926 58.272 56.400 -0.090 0.000 0.801 160 E CB -0.236 29.480 29.700 0.026 0.000 0.743 160 E HN 0.602 nan 8.360 nan 0.000 0.453 161 Q N -0.465 119.266 119.800 -0.115 0.000 2.172 161 Q HA -0.028 4.314 4.340 0.003 0.000 0.200 161 Q C 2.119 178.029 176.000 -0.151 0.000 0.964 161 Q CA 1.602 57.334 55.803 -0.118 0.000 0.855 161 Q CB -0.217 28.468 28.738 -0.087 0.000 0.918 161 Q HN 0.182 nan 8.270 nan 0.000 0.444 162 T N 0.591 115.040 114.554 -0.175 0.000 2.708 162 T HA -0.111 4.241 4.350 0.003 0.000 0.266 162 T C 1.672 176.243 174.700 -0.215 0.000 1.037 162 T CA 1.117 63.115 62.100 -0.169 0.000 1.146 162 T CB -0.096 68.672 68.868 -0.166 0.000 0.865 162 T HN 0.164 nan 8.240 nan 0.000 0.435 163 M N 1.613 121.001 119.600 -0.353 0.000 2.108 163 M HA -0.090 4.392 4.480 0.003 0.000 0.261 163 M C 2.222 178.399 176.300 -0.205 0.000 1.066 163 M CA 1.268 56.381 55.300 -0.312 0.000 1.107 163 M CB -1.327 31.023 32.600 -0.418 0.000 1.356 163 M HN 0.335 nan 8.290 nan 0.000 0.406 164 N N 0.343 118.933 118.700 -0.182 0.000 2.188 164 N HA -0.143 4.599 4.740 0.003 0.000 0.184 164 N C 1.792 177.224 175.510 -0.130 0.000 1.018 164 N CA 0.776 53.740 53.050 -0.143 0.000 0.858 164 N CB 0.141 38.556 38.487 -0.120 0.000 0.989 164 N HN 0.143 nan 8.380 nan 0.000 0.426 165 L N 1.615 122.760 121.223 -0.129 0.000 2.042 165 L HA -0.100 4.242 4.340 0.003 0.000 0.210 165 L C 2.137 178.984 176.870 -0.038 0.000 1.076 165 L CA 1.337 56.111 54.840 -0.109 0.000 0.749 165 L CB -0.445 41.542 42.059 -0.120 0.000 0.893 165 L HN 0.182 nan 8.230 nan 0.000 0.432 166 L N -1.608 119.594 121.223 -0.034 0.000 2.072 166 L HA -0.194 4.148 4.340 0.003 0.000 0.205 166 L C 2.474 179.298 176.870 -0.077 0.000 1.079 166 L CA 1.002 55.861 54.840 0.031 0.000 0.752 166 L CB -0.499 41.584 42.059 0.040 0.000 0.906 166 L HN 0.280 nan 8.230 nan 0.000 0.436 167 L N -0.367 120.718 121.223 -0.229 0.000 2.012 167 L HA -0.229 4.113 4.340 0.003 0.000 0.210 167 L C 2.553 179.281 176.870 -0.236 0.000 1.073 167 L CA 1.475 56.047 54.840 -0.446 0.000 0.748 167 L CB -0.451 41.406 42.059 -0.336 0.000 0.891 167 L HN 0.290 nan 8.230 nan 0.000 0.431 168 E N -0.113 120.020 120.200 -0.113 0.000 2.152 168 E HA -0.066 4.286 4.350 0.003 0.000 0.192 168 E C 1.268 177.874 176.600 0.011 0.000 0.983 168 E CA 0.523 56.896 56.400 -0.044 0.000 0.818 168 E CB -0.158 29.517 29.700 -0.042 0.000 0.758 168 E HN 0.540 nan 8.360 nan 0.000 0.467 169 G N 2.836 111.659 108.800 0.038 0.000 2.412 169 G HA2 -0.322 3.640 3.960 0.003 0.000 0.297 169 G HA3 -0.322 3.640 3.960 0.003 0.000 0.297 169 G C -0.292 174.650 174.900 0.070 0.000 0.965 169 G CA 0.776 45.924 45.100 0.079 0.000 1.134 169 G HN 0.139 nan 8.290 nan 0.000 0.511 170 K N -0.748 119.715 120.400 0.105 0.000 2.098 170 K HA 0.551 4.873 4.320 0.003 0.000 0.258 170 K C 0.714 177.424 176.600 0.183 0.000 0.973 170 K CA -1.025 55.328 56.287 0.109 0.000 0.898 170 K CB 1.627 34.190 32.500 0.105 0.000 1.057 170 K HN 0.154 nan 8.250 nan 0.000 0.447 171 L N 4.208 125.483 121.223 0.088 0.000 2.477 171 L HA 0.131 4.473 4.340 0.003 0.000 0.272 171 L C -0.477 176.497 176.870 0.173 0.000 1.157 171 L CA -0.040 54.837 54.840 0.062 0.000 0.889 171 L CB -0.266 41.785 42.059 -0.013 0.000 1.158 171 L HN 0.501 nan 8.230 nan 0.000 0.473 172 F N 1.134 121.147 119.950 0.106 0.000 2.556 172 F HA 0.741 5.271 4.527 0.005 0.000 0.327 172 F C 0.351 176.260 175.800 0.182 0.000 1.059 172 F CA -1.008 57.053 58.000 0.102 0.000 0.953 172 F CB 0.760 39.790 39.000 0.051 0.000 1.227 172 F HN 0.390 nan 8.300 nan 0.000 0.478 173 T N -1.603 113.137 114.554 0.309 0.000 2.816 173 T HA 0.266 4.618 4.350 0.003 0.000 0.282 173 T C 1.158 176.020 174.700 0.270 0.000 0.993 173 T CA -0.027 62.205 62.100 0.221 0.000 0.994 173 T CB 1.116 70.075 68.868 0.151 0.000 1.025 173 T HN 0.926 nan 8.240 nan 0.000 0.529 174 S N 0.415 116.271 115.700 0.260 0.000 2.383 174 S HA -0.184 4.287 4.470 0.003 0.000 0.229 174 S C 1.656 176.309 174.600 0.088 0.000 1.030 174 S CA 1.213 59.547 58.200 0.224 0.000 1.002 174 S CB -0.782 62.538 63.200 0.199 0.000 0.829 174 S HN 0.800 nan 8.310 nan 0.000 0.467 175 E N 1.482 121.736 120.200 0.091 0.000 2.058 175 E HA -0.137 4.215 4.350 0.003 0.000 0.194 175 E C 2.119 178.746 176.600 0.046 0.000 0.997 175 E CA 1.507 57.941 56.400 0.057 0.000 0.801 175 E CB -0.318 29.414 29.700 0.053 0.000 0.746 175 E HN 0.720 nan 8.360 nan 0.000 0.450 176 E N 0.327 120.578 120.200 0.086 0.000 2.107 176 E HA -0.069 4.283 4.350 0.003 0.000 0.191 176 E C 1.820 178.419 176.600 -0.001 0.000 0.982 176 E CA 1.208 57.639 56.400 0.051 0.000 0.809 176 E CB -0.282 29.479 29.700 0.102 0.000 0.756 176 E HN 0.222 nan 8.360 nan 0.000 0.459 177 A N 0.611 123.458 122.820 0.044 0.000 1.902 177 A HA -0.137 4.185 4.320 0.003 0.000 0.217 177 A C 2.187 179.710 177.584 -0.101 0.000 1.181 177 A CA 1.563 53.530 52.037 -0.117 0.000 0.623 177 A CB -0.857 17.759 19.000 -0.640 0.000 0.818 177 A HN 0.396 nan 8.150 nan 0.000 0.443 178 L N -0.113 121.072 121.223 -0.062 0.000 2.017 178 L HA -0.123 4.219 4.340 0.003 0.000 0.208 178 L C 2.461 179.318 176.870 -0.021 0.000 1.073 178 L CA 2.462 57.285 54.840 -0.028 0.000 0.745 178 L CB -0.705 41.351 42.059 -0.006 0.000 0.894 178 L HN 0.475 nan 8.230 nan 0.000 0.432 179 R N -0.616 119.871 120.500 -0.022 0.000 2.096 179 R HA -0.196 4.146 4.340 0.003 0.000 0.240 179 R C 2.284 178.563 176.300 -0.036 0.000 1.139 179 R CA 2.197 58.282 56.100 -0.025 0.000 0.952 179 R CB -0.459 29.824 30.300 -0.028 0.000 0.854 179 R HN 0.473 nan 8.270 nan 0.000 0.436 180 L N -1.093 120.095 121.223 -0.059 0.000 2.201 180 L HA 0.021 4.363 4.340 0.003 0.000 0.212 180 L C 1.539 178.392 176.870 -0.029 0.000 1.105 180 L CA 1.017 55.817 54.840 -0.065 0.000 0.775 180 L CB -0.040 41.948 42.059 -0.119 0.000 0.913 180 L HN 0.708 nan 8.230 nan 0.000 0.440 181 G N -0.930 107.861 108.800 -0.015 0.000 2.176 181 G HA2 -0.264 3.698 3.960 0.003 0.000 0.232 181 G HA3 -0.264 3.698 3.960 0.003 0.000 0.232 181 G C 0.810 175.730 174.900 0.033 0.000 0.986 181 G CA 0.263 45.368 45.100 0.009 0.000 0.643 181 G HN 0.250 nan 8.290 nan 0.000 0.522 182 L N 0.410 121.658 121.223 0.041 0.000 2.083 182 L HA 0.200 4.542 4.340 0.003 0.000 0.209 182 L C 1.914 178.880 176.870 0.159 0.000 1.083 182 L CA 1.708 56.630 54.840 0.137 0.000 0.752 182 L CB -0.345 41.835 42.059 0.203 0.000 0.899 182 L HN 0.655 nan 8.230 nan 0.000 0.433 183 I N -4.902 115.697 120.570 0.048 0.000 2.910 183 I HA 0.310 4.482 4.170 0.003 0.000 0.310 183 I C 0.268 176.396 176.117 0.019 0.000 1.043 183 I CA -0.807 60.521 61.300 0.047 0.000 1.053 183 I CB 1.653 39.664 38.000 0.018 0.000 1.242 183 I HN -0.236 nan 8.210 nan 0.000 0.452 184 Q N 1.250 121.058 119.800 0.014 0.000 2.373 184 Q HA 0.215 4.557 4.340 0.003 0.000 0.210 184 Q C -0.409 175.595 176.000 0.007 0.000 0.913 184 Q CA 0.764 56.574 55.803 0.010 0.000 0.911 184 Q CB 0.438 29.179 28.738 0.006 0.000 1.040 184 Q HN 0.827 nan 8.270 nan 0.000 0.521 185 E N -1.452 118.749 120.200 0.002 0.000 2.416 185 E HA 0.452 4.804 4.350 0.003 0.000 0.280 185 E C -1.266 175.340 176.600 0.009 0.000 1.055 185 E CA -0.671 55.732 56.400 0.005 0.000 0.825 185 E CB 0.810 30.512 29.700 0.003 0.000 1.312 185 E HN -0.047 nan 8.360 nan 0.000 0.452 186 I N 1.006 121.585 120.570 0.015 0.000 2.465 186 I HA 0.433 4.605 4.170 0.003 0.000 0.291 186 I C -0.800 175.327 176.117 0.017 0.000 1.014 186 I CA -0.918 60.395 61.300 0.022 0.000 1.093 186 I CB 1.848 39.865 38.000 0.030 0.000 1.267 186 I HN 0.595 nan 8.210 nan 0.000 0.431 187 C N 4.460 123.769 119.300 0.015 0.000 2.435 187 C HA 0.300 4.762 4.460 0.003 0.000 0.333 187 C C 1.579 176.578 174.990 0.014 0.000 1.202 187 C CA -0.580 58.446 59.018 0.013 0.000 1.830 187 C CB 1.609 29.354 27.740 0.009 0.000 2.326 187 C HN 0.748 nan 8.230 nan 0.000 0.507 188 E N 1.614 121.822 120.200 0.013 0.000 2.152 188 E HA -0.048 4.304 4.350 0.003 0.000 0.192 188 E C 0.264 176.869 176.600 0.008 0.000 0.983 188 E CA 1.094 57.502 56.400 0.012 0.000 0.818 188 E CB -0.029 29.679 29.700 0.012 0.000 0.758 188 E HN 0.907 nan 8.360 nan 0.000 0.467 189 N N -1.761 116.943 118.700 0.007 0.000 2.934 189 N HA 0.151 4.893 4.740 0.003 0.000 0.253 189 N C 0.056 175.567 175.510 0.002 0.000 1.466 189 N CA -0.645 52.407 53.050 0.002 0.000 0.858 189 N CB 0.864 39.352 38.487 0.002 0.000 1.459 189 N HN -0.408 nan 8.380 nan 0.000 0.532 190 K N -0.489 119.910 120.400 -0.003 0.000 2.074 190 K HA -0.096 4.226 4.320 0.003 0.000 0.209 190 K C 1.530 178.131 176.600 0.002 0.000 1.048 190 K CA 1.842 58.127 56.287 -0.003 0.000 0.926 190 K CB -0.148 32.345 32.500 -0.012 0.000 0.713 190 K HN 0.510 nan 8.250 nan 0.000 0.444 191 Q N -0.183 119.618 119.800 0.002 0.000 2.083 191 Q HA -0.154 4.187 4.340 0.003 0.000 0.198 191 Q C 2.055 178.062 176.000 0.012 0.000 0.969 191 Q CA 1.298 57.104 55.803 0.005 0.000 0.838 191 Q CB -0.095 28.644 28.738 0.002 0.000 0.900 191 Q HN 0.541 nan 8.270 nan 0.000 0.436 192 E N 0.473 120.681 120.200 0.012 0.000 2.110 192 E HA -0.180 4.172 4.350 0.003 0.000 0.193 192 E C 1.989 178.602 176.600 0.022 0.000 0.988 192 E CA 0.514 56.924 56.400 0.017 0.000 0.804 192 E CB 0.054 29.763 29.700 0.015 0.000 0.745 192 E HN 0.141 nan 8.360 nan 0.000 0.458 193 L N 1.286 122.520 121.223 0.019 0.000 2.056 193 L HA -0.179 4.163 4.340 0.003 0.000 0.207 193 L C 2.255 179.146 176.870 0.036 0.000 1.078 193 L CA 1.772 56.625 54.840 0.021 0.000 0.749 193 L CB -0.458 41.610 42.059 0.016 0.000 0.901 193 L HN 0.140 nan 8.230 nan 0.000 0.433 194 Q N -0.829 118.991 119.800 0.034 0.000 2.061 194 Q HA -0.270 4.072 4.340 0.003 0.000 0.204 194 Q C 2.177 178.211 176.000 0.056 0.000 0.984 194 Q CA 1.903 57.733 55.803 0.045 0.000 0.846 194 Q CB -0.104 28.648 28.738 0.023 0.000 0.902 194 Q HN 0.478 nan 8.270 nan 0.000 0.421 195 E N 0.503 120.729 120.200 0.044 0.000 2.106 195 E HA -0.181 4.171 4.350 0.003 0.000 0.192 195 E C 1.784 178.422 176.600 0.063 0.000 0.984 195 E CA 0.951 57.381 56.400 0.049 0.000 0.806 195 E CB 0.029 29.750 29.700 0.036 0.000 0.750 195 E HN 0.050 nan 8.360 nan 0.000 0.458 196 R N -0.150 120.385 120.500 0.058 0.000 2.073 196 R HA -0.064 4.278 4.340 0.003 0.000 0.234 196 R C 2.088 178.450 176.300 0.103 0.000 1.134 196 R CA 1.747 57.888 56.100 0.069 0.000 0.952 196 R CB -0.944 29.381 30.300 0.043 0.000 0.850 196 R HN 0.152 nan 8.270 nan 0.000 0.433 197 V N 1.489 121.458 119.914 0.091 0.000 2.343 197 V HA -0.246 3.876 4.120 0.003 0.000 0.247 197 V C 2.460 178.667 176.094 0.187 0.000 1.051 197 V CA 2.233 64.609 62.300 0.127 0.000 1.036 197 V CB -0.622 31.276 31.823 0.124 0.000 0.654 197 V HN 0.459 nan 8.190 nan 0.000 0.451 198 K N 0.261 120.752 120.400 0.152 0.000 2.032 198 K HA -0.242 4.080 4.320 0.003 0.000 0.209 198 K C 2.016 178.694 176.600 0.129 0.000 1.048 198 K CA 2.004 58.376 56.287 0.142 0.000 0.927 198 K CB -0.191 32.369 32.500 0.100 0.000 0.712 198 K HN 0.433 nan 8.250 nan 0.000 0.441 199 N N -0.068 118.703 118.700 0.118 0.000 2.142 199 N HA -0.175 4.567 4.740 0.003 0.000 0.186 199 N C 1.603 177.180 175.510 0.112 0.000 1.023 199 N CA 1.106 54.213 53.050 0.096 0.000 0.852 199 N CB -0.488 38.049 38.487 0.084 0.000 0.998 199 N HN 0.302 nan 8.380 nan 0.000 0.424 200 Y N 1.675 121.990 120.300 0.027 0.000 2.145 200 Y HA -0.070 4.482 4.550 0.004 0.000 0.286 200 Y C 2.165 178.068 175.900 0.006 0.000 1.145 200 Y CA 1.363 59.471 58.100 0.014 0.000 1.148 200 Y CB -0.354 38.118 38.460 0.019 0.000 0.981 200 Y HN -0.037 nan 8.280 nan 0.000 0.507 201 L N 0.137 121.481 121.223 0.202 0.000 2.083 201 L HA -0.233 4.109 4.340 0.003 0.000 0.209 201 L C 2.456 179.321 176.870 -0.009 0.000 1.083 201 L CA 1.664 56.585 54.840 0.136 0.000 0.752 201 L CB -0.593 41.624 42.059 0.264 0.000 0.899 201 L HN 0.140 nan 8.230 nan 0.000 0.433 202 K N 0.825 121.233 120.400 0.013 0.000 2.032 202 K HA -0.155 4.167 4.320 0.003 0.000 0.209 202 K C 2.046 178.578 176.600 -0.114 0.000 1.048 202 K CA 1.729 58.001 56.287 -0.025 0.000 0.927 202 K CB -0.432 32.072 32.500 0.008 0.000 0.712 202 K HN 0.217 nan 8.250 nan 0.000 0.441 203 A N 0.091 122.821 122.820 -0.150 0.000 1.902 203 A HA -0.118 4.204 4.320 0.003 0.000 0.217 203 A C 2.338 179.753 177.584 -0.282 0.000 1.181 203 A CA 1.962 53.878 52.037 -0.201 0.000 0.623 203 A CB -0.863 17.998 19.000 -0.231 0.000 0.818 203 A HN 0.131 nan 8.150 nan 0.000 0.443 204 V N 1.072 120.744 119.914 -0.403 0.000 2.332 204 V HA -0.262 3.860 4.120 0.003 0.000 0.248 204 V C 2.954 178.727 176.094 -0.534 0.000 1.055 204 V CA 2.396 64.417 62.300 -0.465 0.000 1.038 204 V CB -1.105 30.422 31.823 -0.493 0.000 0.651 204 V HN 0.828 nan 8.190 nan 0.000 0.450 205 S N -0.182 115.147 115.700 -0.617 0.000 2.442 205 S HA -0.187 4.285 4.470 0.003 0.000 0.236 205 S C 1.678 176.186 174.600 -0.153 0.000 1.007 205 S CA 1.164 59.105 58.200 -0.432 0.000 0.965 205 S CB -0.441 62.679 63.200 -0.133 0.000 0.773 205 S HN 0.672 nan 8.310 nan 0.000 0.504 206 E N 1.632 121.748 120.200 -0.139 0.000 2.338 206 E HA 0.070 4.422 4.350 0.003 0.000 0.197 206 E C 1.273 177.846 176.600 -0.044 0.000 1.007 206 E CA 0.692 57.050 56.400 -0.071 0.000 0.849 206 E CB -0.502 29.153 29.700 -0.074 0.000 0.774 206 E HN 0.689 nan 8.360 nan 0.000 0.506 207 G N -0.080 108.682 108.800 -0.063 0.000 2.525 207 G HA2 0.203 4.165 3.960 0.003 0.000 0.287 207 G HA3 0.203 4.165 3.960 0.003 0.000 0.287 207 G C -1.243 173.716 174.900 0.099 0.000 1.350 207 G CA -0.435 44.665 45.100 -0.001 0.000 1.039 207 G HN 0.083 nan 8.290 nan 0.000 0.513 208 Y N -0.108 120.170 120.300 -0.036 0.000 2.328 208 Y HA 0.415 4.967 4.550 0.003 0.000 0.336 208 Y C 1.007 176.904 175.900 -0.005 0.000 0.960 208 Y CA -1.015 57.077 58.100 -0.014 0.000 1.134 208 Y CB 1.657 40.110 38.460 -0.013 0.000 1.166 208 Y HN 0.170 nan 8.280 nan 0.000 0.464 209 V N 7.687 127.404 119.914 -0.328 0.000 2.282 209 V HA -0.227 3.895 4.120 0.003 0.000 0.249 209 V C -1.101 174.773 176.094 -0.366 0.000 1.057 209 V CA 2.533 64.666 62.300 -0.279 0.000 1.032 209 V CB -1.293 30.423 31.823 -0.179 0.000 0.645 209 V HN 0.659 nan 8.190 nan 0.000 0.447 210 P HA -0.061 nan 4.420 nan 0.000 0.221 210 P C 1.523 178.700 177.300 -0.205 0.000 1.150 210 P CA 1.619 64.483 63.100 -0.393 0.000 0.800 210 P CB -0.097 31.337 31.700 -0.444 0.000 0.787 211 A N -0.671 122.050 122.820 -0.165 0.000 1.929 211 A HA -0.114 4.208 4.320 0.003 0.000 0.216 211 A C 2.141 179.712 177.584 -0.022 0.000 1.176 211 A CA 1.076 53.120 52.037 0.011 0.000 0.628 211 A CB -1.474 17.616 19.000 0.150 0.000 0.816 211 A HN 0.088 nan 8.150 nan 0.000 0.444 212 I N -0.079 120.461 120.570 -0.052 0.000 2.163 212 I HA -0.304 3.868 4.170 0.003 0.000 0.243 212 I C 2.973 179.059 176.117 -0.051 0.000 1.085 212 I CA 1.153 62.425 61.300 -0.047 0.000 1.347 212 I CB -0.303 37.666 38.000 -0.052 0.000 1.044 212 I HN 0.356 nan 8.210 nan 0.000 0.408 213 A N 0.605 123.384 122.820 -0.068 0.000 1.902 213 A HA -0.153 4.169 4.320 0.003 0.000 0.217 213 A C 2.517 180.073 177.584 -0.047 0.000 1.181 213 A CA 1.871 53.872 52.037 -0.061 0.000 0.623 213 A CB -0.845 18.112 19.000 -0.072 0.000 0.818 213 A HN 0.437 nan 8.150 nan 0.000 0.443 214 A N -1.212 121.584 122.820 -0.039 0.000 1.930 214 A HA -0.032 4.290 4.320 0.003 0.000 0.217 214 A C 2.279 179.853 177.584 -0.017 0.000 1.175 214 A CA 2.150 54.174 52.037 -0.021 0.000 0.627 214 A CB -1.134 17.862 19.000 -0.007 0.000 0.815 214 A HN 0.421 nan 8.150 nan 0.000 0.443 215 T N 0.103 114.647 114.554 -0.018 0.000 2.708 215 T HA -0.132 4.220 4.350 0.003 0.000 0.266 215 T C 1.942 176.628 174.700 -0.025 0.000 1.037 215 T CA 1.734 63.825 62.100 -0.015 0.000 1.146 215 T CB -0.187 68.673 68.868 -0.014 0.000 0.865 215 T HN 0.529 nan 8.240 nan 0.000 0.435 216 K N 0.883 121.259 120.400 -0.040 0.000 2.057 216 K HA -0.081 4.241 4.320 0.003 0.000 0.207 216 K C 2.414 178.974 176.600 -0.066 0.000 1.049 216 K CA 1.053 57.302 56.287 -0.064 0.000 0.931 216 K CB -0.133 32.316 32.500 -0.085 0.000 0.714 216 K HN 0.251 nan 8.250 nan 0.000 0.440 217 K N 1.429 121.801 120.400 -0.048 0.000 2.032 217 K HA -0.148 4.173 4.320 0.003 0.000 0.209 217 K C 2.104 178.697 176.600 -0.012 0.000 1.048 217 K CA 1.154 57.422 56.287 -0.031 0.000 0.927 217 K CB -0.079 32.409 32.500 -0.020 0.000 0.712 217 K HN 0.042 nan 8.250 nan 0.000 0.441 218 L N 0.939 122.157 121.223 -0.007 0.000 2.017 218 L HA -0.208 4.134 4.340 0.003 0.000 0.208 218 L C 2.486 179.362 176.870 0.010 0.000 1.073 218 L CA 1.140 55.983 54.840 0.004 0.000 0.745 218 L CB -0.424 41.638 42.059 0.005 0.000 0.894 218 L HN 0.238 nan 8.230 nan 0.000 0.432 219 L N -0.415 120.810 121.223 0.003 0.000 2.079 219 L HA -0.248 4.094 4.340 0.003 0.000 0.210 219 L C 2.567 179.457 176.870 0.032 0.000 1.081 219 L CA 1.460 56.308 54.840 0.013 0.000 0.752 219 L CB -0.442 41.618 42.059 0.002 0.000 0.896 219 L HN 0.231 nan 8.230 nan 0.000 0.433 220 K N -0.437 119.973 120.400 0.016 0.000 2.155 220 K HA 0.034 4.356 4.320 0.003 0.000 0.203 220 K C 1.467 178.129 176.600 0.102 0.000 1.052 220 K CA 0.578 56.904 56.287 0.064 0.000 0.948 220 K CB -0.202 32.286 32.500 -0.021 0.000 0.728 220 K HN 0.394 nan 8.250 nan 0.000 0.448 221 G N 1.889 110.727 108.800 0.062 0.000 2.629 221 G HA2 -0.354 3.608 3.960 0.003 0.000 0.313 221 G HA3 -0.354 3.608 3.960 0.003 0.000 0.313 221 G C 0.469 175.413 174.900 0.074 0.000 1.217 221 G CA 0.630 45.766 45.100 0.060 0.000 0.994 221 G HN 0.160 nan 8.290 nan 0.000 0.549 222 K N 1.601 122.047 120.400 0.075 0.000 2.444 222 K HA 0.465 4.787 4.320 0.003 0.000 0.193 222 K C 2.515 179.171 176.600 0.092 0.000 1.024 222 K CA 1.217 57.545 56.287 0.069 0.000 1.077 222 K CB -0.346 32.182 32.500 0.047 0.000 0.833 222 K HN 0.702 nan 8.250 nan 0.000 0.517 223 A N 1.169 124.086 122.820 0.162 0.000 2.019 223 A HA -0.073 4.249 4.320 0.003 0.000 0.219 223 A C 2.304 179.955 177.584 0.111 0.000 1.164 223 A CA 1.746 53.910 52.037 0.211 0.000 0.644 223 A CB -0.298 18.958 19.000 0.427 0.000 0.805 223 A HN 0.267 nan 8.150 nan 0.000 0.449 224 A N -0.217 122.747 122.820 0.240 0.000 1.930 224 A HA -0.106 4.216 4.320 0.003 0.000 0.217 224 A C 1.970 179.532 177.584 -0.037 0.000 1.175 224 A CA 2.014 54.159 52.037 0.180 0.000 0.627 224 A CB -0.386 18.757 19.000 0.239 0.000 0.815 224 A HN 0.527 nan 8.150 nan 0.000 0.443 225 E N 0.131 120.321 120.200 -0.017 0.000 2.072 225 E HA -0.156 4.196 4.350 0.003 0.000 0.191 225 E C 1.796 178.333 176.600 -0.106 0.000 0.985 225 E CA 1.591 57.961 56.400 -0.050 0.000 0.801 225 E CB -0.253 29.439 29.700 -0.015 0.000 0.750 225 E HN 0.524 nan 8.360 nan 0.000 0.452 226 E N -0.056 120.082 120.200 -0.104 0.000 2.070 226 E HA -0.173 4.179 4.350 0.003 0.000 0.197 226 E C 1.907 178.302 176.600 -0.343 0.000 1.004 226 E CA 1.230 57.553 56.400 -0.128 0.000 0.805 226 E CB -0.461 29.242 29.700 0.005 0.000 0.744 226 E HN 0.304 nan 8.360 nan 0.000 0.451 227 L N 1.165 121.979 121.223 -0.682 0.000 2.017 227 L HA -0.167 4.175 4.340 0.003 0.000 0.208 227 L C 2.096 178.650 176.870 -0.526 0.000 1.073 227 L CA 2.015 56.236 54.840 -1.030 0.000 0.745 227 L CB -0.511 40.731 42.059 -1.361 0.000 0.894 227 L HN 0.022 nan 8.230 nan 0.000 0.432 228 K N -0.900 119.293 120.400 -0.345 0.000 2.032 228 K HA -0.240 4.081 4.320 0.003 0.000 0.209 228 K C 2.062 178.555 176.600 -0.179 0.000 1.048 228 K CA 2.044 58.194 56.287 -0.228 0.000 0.927 228 K CB -0.196 32.213 32.500 -0.151 0.000 0.712 228 K HN 0.556 nan 8.250 nan 0.000 0.441 229 Q N 0.079 119.788 119.800 -0.152 0.000 2.084 229 Q HA -0.249 4.093 4.340 0.003 0.000 0.202 229 Q C 2.251 178.188 176.000 -0.106 0.000 0.978 229 Q CA 1.872 57.614 55.803 -0.102 0.000 0.844 229 Q CB -0.092 28.602 28.738 -0.075 0.000 0.898 229 Q HN 0.427 nan 8.270 nan 0.000 0.426 230 Q N 0.845 120.554 119.800 -0.151 0.000 2.167 230 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 230 Q C 1.913 177.844 176.000 -0.114 0.000 0.970 230 Q CA 0.911 56.644 55.803 -0.118 0.000 0.855 230 Q CB 0.002 28.673 28.738 -0.111 0.000 0.911 230 Q HN 0.357 nan 8.270 nan 0.000 0.438 231 L N 0.229 121.356 121.223 -0.160 0.000 2.083 231 L HA -0.186 4.156 4.340 0.003 0.000 0.209 231 L C 2.173 179.000 176.870 -0.072 0.000 1.083 231 L CA 1.445 56.213 54.840 -0.119 0.000 0.752 231 L CB -0.353 41.611 42.059 -0.158 0.000 0.899 231 L HN 0.311 nan 8.230 nan 0.000 0.433 232 E N -0.594 119.563 120.200 -0.071 0.000 2.106 232 E HA -0.207 4.145 4.350 0.003 0.000 0.192 232 E C 2.267 178.854 176.600 -0.022 0.000 0.984 232 E CA 0.725 57.104 56.400 -0.035 0.000 0.806 232 E CB 0.003 29.683 29.700 -0.032 0.000 0.750 232 E HN 0.455 nan 8.360 nan 0.000 0.458 233 Q N 0.870 120.652 119.800 -0.030 0.000 2.079 233 Q HA -0.152 4.190 4.340 0.003 0.000 0.200 233 Q C 1.899 177.893 176.000 -0.009 0.000 0.974 233 Q CA 1.185 56.978 55.803 -0.017 0.000 0.840 233 Q CB -0.181 28.546 28.738 -0.020 0.000 0.898 233 Q HN 0.436 nan 8.270 nan 0.000 0.430 234 E N 0.017 120.207 120.200 -0.016 0.000 2.077 234 E HA -0.130 4.222 4.350 0.003 0.000 0.193 234 E C 1.971 178.577 176.600 0.010 0.000 0.989 234 E CA 1.474 57.871 56.400 -0.006 0.000 0.800 234 E CB -0.027 29.665 29.700 -0.012 0.000 0.746 234 E HN 0.300 nan 8.360 nan 0.000 0.452 235 T N 0.881 115.437 114.554 0.004 0.000 2.708 235 T HA -0.196 4.155 4.350 0.003 0.000 0.266 235 T C 1.825 176.533 174.700 0.013 0.000 1.037 235 T CA 1.428 63.533 62.100 0.007 0.000 1.146 235 T CB -0.188 68.686 68.868 0.011 0.000 0.865 235 T HN 0.277 nan 8.240 nan 0.000 0.435 236 E N 0.593 120.801 120.200 0.013 0.000 2.085 236 E HA -0.203 4.149 4.350 0.003 0.000 0.194 236 E C 2.058 178.678 176.600 0.032 0.000 0.994 236 E CA 1.109 57.520 56.400 0.018 0.000 0.801 236 E CB 0.088 29.795 29.700 0.012 0.000 0.743 236 E HN 0.390 nan 8.360 nan 0.000 0.453 237 E N 0.341 120.561 120.200 0.035 0.000 2.112 237 E HA -0.136 4.216 4.350 0.003 0.000 0.190 237 E C 2.165 178.818 176.600 0.089 0.000 0.979 237 E CA 0.376 56.807 56.400 0.051 0.000 0.814 237 E CB -0.234 29.490 29.700 0.039 0.000 0.762 237 E HN 0.263 nan 8.360 nan 0.000 0.460 238 L N 0.823 122.102 121.223 0.094 0.000 2.056 238 L HA -0.111 4.231 4.340 0.003 0.000 0.207 238 L C 2.321 179.305 176.870 0.190 0.000 1.078 238 L CA 1.020 55.961 54.840 0.168 0.000 0.749 238 L CB -0.374 41.748 42.059 0.104 0.000 0.901 238 L HN -0.116 nan 8.230 nan 0.000 0.433 239 V N -0.108 119.854 119.914 0.080 0.000 2.287 239 V HA -0.342 3.780 4.120 0.003 0.000 0.248 239 V C 2.744 178.914 176.094 0.127 0.000 1.053 239 V CA 1.752 64.095 62.300 0.073 0.000 1.027 239 V CB -1.299 30.541 31.823 0.028 0.000 0.646 239 V HN 0.588 nan 8.190 nan 0.000 0.447 240 A N -0.584 122.297 122.820 0.103 0.000 1.933 240 A HA -0.139 4.183 4.320 0.003 0.000 0.218 240 A C 2.202 179.851 177.584 0.109 0.000 1.175 240 A CA 1.730 53.820 52.037 0.088 0.000 0.628 240 A CB -0.480 18.557 19.000 0.061 0.000 0.814 240 A HN 0.515 nan 8.150 nan 0.000 0.444 241 L N -2.378 118.934 121.223 0.148 0.000 2.156 241 L HA -0.061 4.281 4.340 0.003 0.000 0.208 241 L C 2.126 179.059 176.870 0.104 0.000 1.095 241 L CA 0.776 55.687 54.840 0.117 0.000 0.770 241 L CB -0.364 41.769 42.059 0.123 0.000 0.914 241 L HN 0.348 nan 8.230 nan 0.000 0.439 242 F N 0.384 120.351 119.950 0.030 0.000 2.604 242 F HA -0.109 4.420 4.527 0.002 0.000 0.298 242 F C 2.162 177.975 175.800 0.020 0.000 1.131 242 F CA 1.005 59.021 58.000 0.028 0.000 1.457 242 F CB -0.305 38.715 39.000 0.033 0.000 1.095 242 F HN -0.063 nan 8.300 nan 0.000 0.574 243 K N -0.223 120.267 120.400 0.151 0.000 2.432 243 K HA -0.026 4.296 4.320 0.003 0.000 0.196 243 K C 0.350 176.972 176.600 0.036 0.000 1.038 243 K CA 0.359 56.697 56.287 0.084 0.000 0.986 243 K CB -0.002 32.539 32.500 0.069 0.000 0.782 243 K HN 0.306 nan 8.250 nan 0.000 0.485 244 Q N 0.043 119.849 119.800 0.010 0.000 2.243 244 Q HA 0.108 4.450 4.340 0.003 0.000 0.252 244 Q C 0.572 176.546 176.000 -0.043 0.000 0.909 244 Q CA -0.267 55.526 55.803 -0.016 0.000 0.922 244 Q CB 1.545 30.272 28.738 -0.018 0.000 1.215 244 Q HN -0.054 nan 8.270 nan 0.000 0.427 245 T N 1.464 115.999 114.554 -0.032 0.000 2.778 245 T HA -0.221 4.131 4.350 0.003 0.000 0.269 245 T C 1.518 176.182 174.700 -0.059 0.000 1.050 245 T CA 1.729 63.806 62.100 -0.038 0.000 1.137 245 T CB 0.016 68.869 68.868 -0.025 0.000 0.860 245 T HN 0.625 nan 8.240 nan 0.000 0.468 246 E N 0.752 120.915 120.200 -0.062 0.000 2.118 246 E HA -0.117 4.235 4.350 0.003 0.000 0.195 246 E C 1.808 178.344 176.600 -0.107 0.000 0.992 246 E CA 0.998 57.354 56.400 -0.073 0.000 0.804 246 E CB -0.411 29.250 29.700 -0.064 0.000 0.741 246 E HN 0.384 nan 8.360 nan 0.000 0.458 247 I N 1.010 121.489 120.570 -0.152 0.000 2.179 247 I HA -0.213 3.959 4.170 0.003 0.000 0.242 247 I C 2.390 178.374 176.117 -0.222 0.000 1.088 247 I CA 1.473 62.624 61.300 -0.249 0.000 1.357 247 I CB -0.520 37.210 38.000 -0.449 0.000 1.051 247 I HN 0.110 nan 8.210 nan 0.000 0.409 248 K N 0.602 120.901 120.400 -0.169 0.000 2.063 248 K HA -0.215 4.107 4.320 0.003 0.000 0.208 248 K C 2.079 178.632 176.600 -0.079 0.000 1.048 248 K CA 1.289 57.512 56.287 -0.106 0.000 0.928 248 K CB 0.085 32.548 32.500 -0.061 0.000 0.713 248 K HN 0.096 nan 8.250 nan 0.000 0.442 249 K N 0.612 120.967 120.400 -0.075 0.000 2.057 249 K HA -0.133 4.189 4.320 0.003 0.000 0.207 249 K C 2.240 178.802 176.600 -0.063 0.000 1.049 249 K CA 1.378 57.630 56.287 -0.059 0.000 0.931 249 K CB -0.241 32.227 32.500 -0.053 0.000 0.714 249 K HN 0.258 nan 8.250 nan 0.000 0.440 250 R N 0.623 121.074 120.500 -0.081 0.000 2.090 250 R HA 0.061 4.403 4.340 0.003 0.000 0.228 250 R C 2.541 178.797 176.300 -0.073 0.000 1.110 250 R CA 0.714 56.767 56.100 -0.078 0.000 0.973 250 R CB -0.302 29.942 30.300 -0.092 0.000 0.869 250 R HN 0.104 nan 8.270 nan 0.000 0.440 251 L N 0.584 121.758 121.223 -0.082 0.000 2.046 251 L HA -0.169 4.173 4.340 0.003 0.000 0.208 251 L C 2.175 179.018 176.870 -0.044 0.000 1.077 251 L CA 1.484 56.287 54.840 -0.061 0.000 0.747 251 L CB -0.538 41.486 42.059 -0.059 0.000 0.896 251 L HN 0.241 nan 8.230 nan 0.000 0.432 252 E N 0.523 120.697 120.200 -0.043 0.000 2.058 252 E HA -0.245 4.107 4.350 0.003 0.000 0.194 252 E C 2.337 178.916 176.600 -0.035 0.000 0.997 252 E CA 1.278 57.658 56.400 -0.033 0.000 0.801 252 E CB -0.237 29.445 29.700 -0.030 0.000 0.746 252 E HN 0.497 nan 8.360 nan 0.000 0.450 253 A N 1.612 124.408 122.820 -0.040 0.000 1.892 253 A HA -0.151 4.171 4.320 0.003 0.000 0.218 253 A C 1.516 179.075 177.584 -0.042 0.000 1.188 253 A CA 0.997 53.011 52.037 -0.039 0.000 0.631 253 A CB -0.831 18.144 19.000 -0.042 0.000 0.822 253 A HN 0.077 nan 8.150 nan 0.000 0.447 254 L N 0.000 121.195 121.223 -0.047 0.000 2.949 254 L HA 0.000 4.342 4.340 0.003 0.000 0.249 254 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 254 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502