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 1yj6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWDIR GLAHAIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGAHKIT QSNAILCYIA RKHNLCGETE EEKIRVDILE DATA SEQUENCE NQTMDNHMQL GMICYNPEFE KLKPKYLEEL PEKLKLYSEF LGKRPWFAGN DATA SEQUENCE KITFVDFLVY DVLDLHRIFE PKCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFSK MAVWGNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.362 177.300 0.103 0.000 1.155 1 P CA 0.000 63.144 63.100 0.073 0.000 0.800 1 P CB 0.000 31.734 31.700 0.056 0.000 0.726 2 M N 0.677 120.359 119.600 0.137 0.000 2.252 2 M HA 0.256 4.703 4.480 -0.056 0.000 0.321 2 M C 0.351 176.755 176.300 0.173 0.000 1.070 2 M CA 0.306 55.702 55.300 0.161 0.000 1.143 2 M CB 0.181 32.885 32.600 0.172 0.000 1.498 2 M HN 0.386 nan 8.290 nan 0.000 0.445 3 I N 3.928 124.593 120.570 0.158 0.000 2.534 3 I HA 0.377 4.514 4.170 -0.056 0.000 0.288 3 I C -1.993 174.176 176.117 0.086 0.000 1.077 3 I CA -0.991 60.397 61.300 0.147 0.000 1.051 3 I CB 1.501 39.594 38.000 0.156 0.000 1.234 3 I HN 0.573 nan 8.210 nan 0.000 0.425 4 L N 8.450 129.684 121.223 0.020 0.000 2.301 4 L HA 0.726 5.032 4.340 -0.056 0.000 0.278 4 L C -0.007 176.675 176.870 -0.312 0.000 1.022 4 L CA 0.059 54.809 54.840 -0.151 0.000 0.854 4 L CB 0.990 42.987 42.059 -0.104 0.000 1.226 4 L HN 0.653 nan 8.230 nan 0.000 0.429 5 G N 3.223 111.493 108.800 -0.884 0.000 2.395 5 G HA2 0.461 4.388 3.960 -0.056 0.000 0.283 5 G HA3 0.461 4.388 3.960 -0.056 0.000 0.283 5 G C -1.650 172.954 174.900 -0.494 0.000 1.178 5 G CA -0.018 44.518 45.100 -0.939 0.000 0.837 5 G HN 0.626 nan 8.290 nan 0.000 0.518 6 Y N -0.161 119.944 120.300 -0.325 0.000 2.851 6 Y HA 0.354 4.873 4.550 -0.053 0.000 0.359 6 Y C -1.242 174.554 175.900 -0.172 0.000 1.231 6 Y CA -1.946 55.956 58.100 -0.330 0.000 1.106 6 Y CB 0.418 38.768 38.460 -0.183 0.000 1.409 6 Y HN 0.679 nan 8.280 nan 0.000 0.454 7 W N 2.221 123.027 121.300 -0.823 0.000 2.093 7 W HA 0.214 4.841 4.660 -0.055 0.000 0.352 7 W C 0.614 177.020 176.519 -0.189 0.000 1.294 7 W CA 0.091 57.157 57.345 -0.466 0.000 1.290 7 W CB 0.372 29.454 29.460 -0.629 0.000 1.149 7 W HN 0.443 nan 8.180 nan 0.000 0.606 8 D N 2.853 123.389 120.400 0.226 0.000 2.982 8 D HA 0.121 4.727 4.640 -0.056 0.000 0.238 8 D C -0.502 175.873 176.300 0.125 0.000 1.168 8 D CA 0.190 54.281 54.000 0.151 0.000 0.947 8 D CB -0.931 39.944 40.800 0.126 0.000 1.147 8 D HN 0.318 nan 8.370 nan 0.000 0.450 9 I N -3.779 116.888 120.570 0.162 0.000 3.352 9 I HA 0.475 4.612 4.170 -0.056 0.000 0.316 9 I C 1.058 177.326 176.117 0.252 0.000 1.214 9 I CA -1.269 60.114 61.300 0.137 0.000 0.934 9 I CB 1.929 39.985 38.000 0.092 0.000 1.310 9 I HN -0.271 nan 8.210 nan 0.000 0.475 10 R N 1.503 122.088 120.500 0.141 0.000 2.065 10 R HA 0.210 4.517 4.340 -0.056 0.000 0.224 10 R C 1.392 177.862 176.300 0.283 0.000 1.161 10 R CA 1.963 58.146 56.100 0.138 0.000 0.923 10 R CB -1.036 29.190 30.300 -0.124 0.000 0.822 10 R HN 1.135 nan 8.270 nan 0.000 0.437 11 G N 0.369 109.295 108.800 0.211 0.000 2.652 11 G HA2 -0.375 3.552 3.960 -0.056 0.000 0.318 11 G HA3 -0.375 3.552 3.960 -0.056 0.000 0.318 11 G C 0.684 175.723 174.900 0.231 0.000 1.295 11 G CA 0.671 45.990 45.100 0.365 0.000 0.999 11 G HN 0.385 nan 8.290 nan 0.000 0.548 12 L N 1.219 122.514 121.223 0.119 0.000 2.509 12 L HA 0.321 4.627 4.340 -0.056 0.000 0.222 12 L C 3.148 179.834 176.870 -0.308 0.000 1.123 12 L CA 1.093 55.846 54.840 -0.146 0.000 0.856 12 L CB -0.336 41.650 42.059 -0.122 0.000 0.985 12 L HN 0.660 nan 8.230 nan 0.000 0.456 13 A N -0.968 121.503 122.820 -0.582 0.000 2.119 13 A HA -0.182 4.105 4.320 -0.056 0.000 0.216 13 A C 1.901 179.422 177.584 -0.105 0.000 1.152 13 A CA 0.740 52.485 52.037 -0.486 0.000 0.708 13 A CB -0.516 18.063 19.000 -0.702 0.000 0.805 13 A HN 0.378 nan 8.150 nan 0.000 0.460 14 H N 0.708 119.745 119.070 -0.055 0.000 2.251 14 H HA -0.145 4.379 4.556 -0.054 0.000 0.294 14 H C 2.312 177.727 175.328 0.143 0.000 1.078 14 H CA 2.456 58.559 56.048 0.092 0.000 1.246 14 H CB -0.332 29.505 29.762 0.125 0.000 1.358 14 H HN 0.389 nan 8.280 nan 0.000 0.488 15 A N 0.303 123.222 122.820 0.164 0.000 1.978 15 A HA -0.153 4.133 4.320 -0.056 0.000 0.220 15 A C 2.658 180.260 177.584 0.030 0.000 1.170 15 A CA 1.787 53.932 52.037 0.181 0.000 0.636 15 A CB -0.885 18.235 19.000 0.201 0.000 0.810 15 A HN 0.524 nan 8.150 nan 0.000 0.448 16 I N -1.065 119.457 120.570 -0.079 0.000 2.142 16 I HA -0.287 3.849 4.170 -0.056 0.000 0.240 16 I C 2.785 178.752 176.117 -0.251 0.000 1.078 16 I CA 1.578 62.763 61.300 -0.191 0.000 1.343 16 I CB -0.430 37.439 38.000 -0.218 0.000 1.046 16 I HN 0.291 nan 8.210 nan 0.000 0.405 17 R N 0.757 121.129 120.500 -0.212 0.000 2.094 17 R HA -0.193 4.114 4.340 -0.056 0.000 0.239 17 R C 2.343 178.463 176.300 -0.301 0.000 1.137 17 R CA 1.549 57.491 56.100 -0.263 0.000 0.943 17 R CB -0.666 29.601 30.300 -0.056 0.000 0.850 17 R HN 0.326 nan 8.270 nan 0.000 0.433 18 L N 0.406 121.560 121.223 -0.114 0.000 2.043 18 L HA -0.235 4.072 4.340 -0.056 0.000 0.212 18 L C 2.490 179.417 176.870 0.095 0.000 1.075 18 L CA 0.892 55.785 54.840 0.087 0.000 0.752 18 L CB -0.534 41.811 42.059 0.477 0.000 0.891 18 L HN 0.211 nan 8.230 nan 0.000 0.432 19 L N -0.202 120.893 121.223 -0.213 0.000 2.027 19 L HA -0.184 4.123 4.340 -0.056 0.000 0.206 19 L C 2.364 179.013 176.870 -0.368 0.000 1.074 19 L CA 1.628 56.081 54.840 -0.645 0.000 0.745 19 L CB -0.424 41.170 42.059 -0.775 0.000 0.898 19 L HN 0.077 nan 8.230 nan 0.000 0.433 20 L N -0.637 120.357 121.223 -0.381 0.000 2.042 20 L HA -0.214 4.092 4.340 -0.056 0.000 0.210 20 L C 2.679 179.400 176.870 -0.249 0.000 1.076 20 L CA 1.265 55.868 54.840 -0.396 0.000 0.749 20 L CB -0.643 40.972 42.059 -0.740 0.000 0.893 20 L HN 0.340 nan 8.230 nan 0.000 0.432 21 E N -0.690 119.363 120.200 -0.245 0.000 2.047 21 E HA -0.256 4.061 4.350 -0.056 0.000 0.191 21 E C 2.002 178.557 176.600 -0.074 0.000 0.987 21 E CA 1.371 57.673 56.400 -0.162 0.000 0.799 21 E CB -0.380 29.078 29.700 -0.403 0.000 0.752 21 E HN 0.513 nan 8.360 nan 0.000 0.449 22 Y N 2.037 122.249 120.300 -0.147 0.000 2.274 22 Y HA -0.188 4.322 4.550 -0.066 0.000 0.290 22 Y C 2.276 178.072 175.900 -0.174 0.000 1.145 22 Y CA 2.076 60.113 58.100 -0.104 0.000 1.203 22 Y CB -0.127 38.367 38.460 0.056 0.000 0.984 22 Y HN 0.050 nan 8.280 nan 0.000 0.533 23 T N -3.463 110.984 114.554 -0.179 0.000 3.148 23 T HA 0.015 4.331 4.350 -0.056 0.000 0.253 23 T C 0.776 175.294 174.700 -0.304 0.000 1.134 23 T CA 0.625 62.445 62.100 -0.468 0.000 1.051 23 T CB -0.287 68.070 68.868 -0.851 0.000 0.959 23 T HN 0.396 nan 8.240 nan 0.000 0.525 24 D N 0.844 121.138 120.400 -0.178 0.000 2.837 24 D HA -0.142 4.465 4.640 -0.056 0.000 0.230 24 D C -0.531 175.766 176.300 -0.004 0.000 1.152 24 D CA 0.462 54.416 54.000 -0.077 0.000 0.736 24 D CB -1.572 39.178 40.800 -0.084 0.000 1.084 24 D HN 0.516 nan 8.370 nan 0.000 0.429 25 S N -0.390 115.310 115.700 -0.001 0.000 2.572 25 S HA 0.212 4.649 4.470 -0.056 0.000 0.279 25 S C 0.318 175.030 174.600 0.186 0.000 1.341 25 S CA -0.136 58.110 58.200 0.077 0.000 1.043 25 S CB 1.671 64.882 63.200 0.019 0.000 0.887 25 S HN 0.277 nan 8.310 nan 0.000 0.516 26 S N 2.427 118.219 115.700 0.153 0.000 2.430 26 S HA 0.582 5.019 4.470 -0.056 0.000 0.289 26 S C -0.968 173.760 174.600 0.213 0.000 1.143 26 S CA -0.594 57.682 58.200 0.126 0.000 1.067 26 S CB -0.433 62.807 63.200 0.067 0.000 0.964 26 S HN 0.602 nan 8.310 nan 0.000 0.485 27 Y N 1.633 121.935 120.300 0.004 0.000 2.656 27 Y HA 0.693 5.210 4.550 -0.054 0.000 0.334 27 Y C -0.840 175.067 175.900 0.011 0.000 1.179 27 Y CA -1.134 56.971 58.100 0.008 0.000 1.050 27 Y CB 0.562 39.018 38.460 -0.006 0.000 1.308 27 Y HN 0.464 nan 8.280 nan 0.000 0.456 28 E N 0.731 120.975 120.200 0.074 0.000 2.396 28 E HA 0.533 4.850 4.350 -0.056 0.000 0.251 28 E C -1.393 175.297 176.600 0.151 0.000 0.949 28 E CA -1.268 55.129 56.400 -0.004 0.000 0.834 28 E CB 2.322 32.036 29.700 0.022 0.000 1.309 28 E HN 0.696 nan 8.360 nan 0.000 0.405 29 E N 0.808 121.053 120.200 0.075 0.000 2.278 29 E HA 0.189 4.506 4.350 -0.056 0.000 0.272 29 E C -1.080 175.515 176.600 -0.008 0.000 0.890 29 E CA -0.624 55.822 56.400 0.077 0.000 0.770 29 E CB 1.956 31.731 29.700 0.124 0.000 1.212 29 E HN -0.020 nan 8.360 nan 0.000 0.415 30 K N 3.571 123.930 120.400 -0.068 0.000 2.360 30 K HA 0.223 4.510 4.320 -0.056 0.000 0.235 30 K C -0.897 175.519 176.600 -0.307 0.000 1.077 30 K CA -0.338 55.837 56.287 -0.187 0.000 1.035 30 K CB 0.107 32.533 32.500 -0.122 0.000 1.623 30 K HN 0.397 nan 8.250 nan 0.000 0.462 31 K N 2.495 122.776 120.400 -0.199 0.000 2.322 31 K HA 0.110 4.396 4.320 -0.056 0.000 0.283 31 K C -0.537 175.935 176.600 -0.214 0.000 1.042 31 K CA -0.084 56.137 56.287 -0.110 0.000 0.958 31 K CB 0.510 33.010 32.500 -0.000 0.000 0.984 31 K HN 0.217 nan 8.250 nan 0.000 0.473 32 Y N 0.903 121.175 120.300 -0.046 0.000 2.331 32 Y HA 0.156 4.672 4.550 -0.057 0.000 0.338 32 Y C 0.494 176.532 175.900 0.230 0.000 0.992 32 Y CA -0.642 57.462 58.100 0.007 0.000 1.121 32 Y CB 1.779 40.062 38.460 -0.296 0.000 1.184 32 Y HN 0.455 nan 8.280 nan 0.000 0.469 33 T N 5.331 120.104 114.554 0.364 0.000 2.806 33 T HA 0.312 4.629 4.350 -0.056 0.000 0.290 33 T C -0.203 174.730 174.700 0.388 0.000 0.966 33 T CA -0.539 61.751 62.100 0.316 0.000 1.060 33 T CB 0.431 69.409 68.868 0.184 0.000 0.927 33 T HN 0.553 nan 8.240 nan 0.000 0.485 34 M N 2.840 122.611 119.600 0.284 0.000 2.264 34 M HA 0.551 4.998 4.480 -0.056 0.000 0.352 34 M C 0.640 177.022 176.300 0.136 0.000 1.173 34 M CA -0.526 54.872 55.300 0.164 0.000 1.075 34 M CB 0.704 33.200 32.600 -0.173 0.000 1.621 34 M HN 0.741 nan 8.290 nan 0.000 0.457 35 G N 2.875 111.764 108.800 0.148 0.000 2.594 35 G HA2 0.135 4.062 3.960 -0.056 0.000 0.243 35 G HA3 0.135 4.062 3.960 -0.056 0.000 0.243 35 G C -0.499 174.460 174.900 0.098 0.000 1.229 35 G CA -0.584 44.580 45.100 0.108 0.000 0.843 35 G HN 0.757 nan 8.290 nan 0.000 0.578 36 D N -0.093 120.322 120.400 0.025 0.000 2.363 36 D HA 0.375 4.982 4.640 -0.056 0.000 0.240 36 D C 1.000 177.145 176.300 -0.259 0.000 1.236 36 D CA 0.327 54.305 54.000 -0.037 0.000 0.927 36 D CB 1.052 41.828 40.800 -0.040 0.000 1.150 36 D HN 0.518 nan 8.370 nan 0.000 0.458 37 A N 1.488 124.043 122.820 -0.443 0.000 2.429 37 A HA 0.215 4.502 4.320 -0.056 0.000 0.242 37 A C -1.118 176.238 177.584 -0.380 0.000 1.088 37 A CA -0.585 50.981 52.037 -0.786 0.000 0.784 37 A CB -0.163 18.504 19.000 -0.555 0.000 1.038 37 A HN 0.493 nan 8.150 nan 0.000 0.501 38 P HA 0.049 nan 4.420 nan 0.000 0.251 38 P C -0.132 176.930 177.300 -0.397 0.000 1.223 38 P CA 0.623 63.487 63.100 -0.393 0.000 0.796 38 P CB 0.300 31.897 31.700 -0.172 0.000 1.068 39 D N -0.549 119.672 120.400 -0.297 0.000 2.149 39 D HA -0.092 4.515 4.640 -0.056 0.000 0.201 39 D C 0.030 176.319 176.300 -0.018 0.000 0.972 39 D CA 0.734 54.661 54.000 -0.123 0.000 0.835 39 D CB -0.644 40.123 40.800 -0.054 0.000 0.966 39 D HN -0.004 nan 8.370 nan 0.000 0.476 40 Y N 0.229 120.530 120.300 0.001 0.000 3.168 40 Y HA -0.248 4.269 4.550 -0.055 0.000 0.207 40 Y C -0.094 175.814 175.900 0.013 0.000 1.280 40 Y CA -0.303 57.788 58.100 -0.015 0.000 1.235 40 Y CB -2.576 35.861 38.460 -0.038 0.000 1.370 40 Y HN -0.003 nan 8.280 nan 0.000 0.537 41 D N 0.854 121.340 120.400 0.143 0.000 2.520 41 D HA 0.078 4.685 4.640 -0.056 0.000 0.243 41 D C 0.837 177.257 176.300 0.201 0.000 1.160 41 D CA 0.484 54.570 54.000 0.143 0.000 0.877 41 D CB 0.586 41.451 40.800 0.108 0.000 1.150 41 D HN 0.410 nan 8.370 nan 0.000 0.494 42 R N 2.146 122.787 120.500 0.235 0.000 2.586 42 R HA 0.085 4.392 4.340 -0.056 0.000 0.336 42 R C 1.758 178.256 176.300 0.330 0.000 1.060 42 R CA 0.154 56.480 56.100 0.377 0.000 1.079 42 R CB 0.252 30.811 30.300 0.432 0.000 1.317 42 R HN 0.467 nan 8.270 nan 0.000 0.568 43 S N 0.460 116.295 115.700 0.225 0.000 2.399 43 S HA -0.275 4.162 4.470 -0.056 0.000 0.231 43 S C 1.959 176.669 174.600 0.183 0.000 1.022 43 S CA 0.916 59.212 58.200 0.161 0.000 0.983 43 S CB -0.053 63.220 63.200 0.120 0.000 0.803 43 S HN 0.378 nan 8.310 nan 0.000 0.480 44 Q N -0.204 119.754 119.800 0.263 0.000 2.181 44 Q HA -0.150 4.157 4.340 -0.056 0.000 0.205 44 Q C 1.844 178.091 176.000 0.410 0.000 0.980 44 Q CA 1.664 57.659 55.803 0.320 0.000 0.862 44 Q CB -0.200 28.760 28.738 0.370 0.000 0.905 44 Q HN 0.927 nan 8.270 nan 0.000 0.429 45 W N -0.188 121.143 121.300 0.051 0.000 2.574 45 W HA -0.010 4.616 4.660 -0.056 0.000 0.282 45 W C 1.140 177.539 176.519 -0.201 0.000 1.197 45 W CA 0.129 57.261 57.345 -0.355 0.000 1.376 45 W CB 0.003 29.008 29.460 -0.758 0.000 1.091 45 W HN 0.075 nan 8.180 nan 0.000 0.569 46 L N 1.740 122.777 121.223 -0.310 0.000 2.191 46 L HA -0.209 4.098 4.340 -0.056 0.000 0.212 46 L C 1.087 177.810 176.870 -0.244 0.000 1.103 46 L CA 1.164 55.758 54.840 -0.409 0.000 0.769 46 L CB -0.992 40.998 42.059 -0.115 0.000 0.908 46 L HN -0.052 nan 8.230 nan 0.000 0.438 47 N N -0.093 118.546 118.700 -0.101 0.000 2.421 47 N HA -0.065 4.642 4.740 -0.056 0.000 0.201 47 N C 0.929 176.413 175.510 -0.044 0.000 1.198 47 N CA 0.430 53.461 53.050 -0.031 0.000 0.838 47 N CB 0.239 38.747 38.487 0.035 0.000 1.011 47 N HN 0.422 nan 8.380 nan 0.000 0.463 48 E N -1.166 118.935 120.200 -0.165 0.000 2.581 48 E HA 0.041 4.357 4.350 -0.056 0.000 0.195 48 E C 1.213 177.573 176.600 -0.400 0.000 0.936 48 E CA -0.007 56.313 56.400 -0.132 0.000 1.387 48 E CB 0.272 30.026 29.700 0.090 0.000 1.424 48 E HN 0.024 nan 8.360 nan 0.000 0.742 49 K N 0.220 120.094 120.400 -0.876 0.000 2.044 49 K HA -0.124 4.163 4.320 -0.056 0.000 0.210 49 K C 0.878 176.874 176.600 -1.007 0.000 1.049 49 K CA 1.822 57.195 56.287 -1.523 0.000 0.927 49 K CB -0.083 31.253 32.500 -1.940 0.000 0.713 49 K HN 0.085 nan 8.250 nan 0.000 0.443 50 F N -0.065 119.669 119.950 -0.360 0.000 2.727 50 F HA 0.181 4.675 4.527 -0.055 0.000 0.302 50 F C 1.322 177.022 175.800 -0.166 0.000 1.097 50 F CA -0.101 57.764 58.000 -0.224 0.000 1.330 50 F CB 0.543 39.434 39.000 -0.182 0.000 1.084 50 F HN -0.129 nan 8.300 nan 0.000 0.578 51 K N 0.182 120.551 120.400 -0.052 0.000 2.361 51 K HA 0.225 4.512 4.320 -0.056 0.000 0.194 51 K C 1.474 178.037 176.600 -0.062 0.000 1.032 51 K CA 0.326 56.591 56.287 -0.036 0.000 1.048 51 K CB -0.018 32.467 32.500 -0.025 0.000 0.842 51 K HN 0.256 nan 8.250 nan 0.000 0.526 52 L N -0.213 120.940 121.223 -0.118 0.000 2.610 52 L HA 0.096 4.403 4.340 -0.056 0.000 0.232 52 L C 0.925 177.729 176.870 -0.110 0.000 1.149 52 L CA 0.548 55.307 54.840 -0.135 0.000 0.872 52 L CB -0.490 41.408 42.059 -0.268 0.000 0.992 52 L HN 0.421 nan 8.230 nan 0.000 0.447 53 G N 0.728 109.477 108.800 -0.085 0.000 2.160 53 G HA2 -0.285 3.642 3.960 -0.056 0.000 0.251 53 G HA3 -0.285 3.642 3.960 -0.056 0.000 0.251 53 G C 0.167 175.021 174.900 -0.075 0.000 1.008 53 G CA -0.142 44.918 45.100 -0.067 0.000 0.724 53 G HN 0.254 nan 8.290 nan 0.000 0.514 54 L N 0.259 121.424 121.223 -0.096 0.000 2.397 54 L HA 0.275 4.582 4.340 -0.056 0.000 0.271 54 L C 1.503 178.326 176.870 -0.078 0.000 1.148 54 L CA -0.672 54.123 54.840 -0.075 0.000 0.825 54 L CB 0.511 42.522 42.059 -0.081 0.000 1.117 54 L HN 0.064 nan 8.230 nan 0.000 0.456 55 D N 2.185 122.539 120.400 -0.076 0.000 2.084 55 D HA -0.125 4.482 4.640 -0.056 0.000 0.194 55 D C 0.142 176.183 176.300 -0.432 0.000 0.990 55 D CA 1.980 55.837 54.000 -0.238 0.000 0.826 55 D CB 0.127 40.829 40.800 -0.163 0.000 0.971 55 D HN 0.274 nan 8.370 nan 0.000 0.453 56 F N 0.594 120.559 119.950 0.026 0.000 2.453 56 F HA 0.312 4.805 4.527 -0.057 0.000 0.358 56 F C -2.278 173.543 175.800 0.034 0.000 1.129 56 F CA -2.177 55.848 58.000 0.041 0.000 1.200 56 F CB 1.402 40.428 39.000 0.042 0.000 1.431 56 F HN -0.345 nan 8.300 nan 0.000 0.503 57 P HA -0.076 nan 4.420 nan 0.000 0.255 57 P C -0.257 177.142 177.300 0.166 0.000 1.151 57 P CA 0.856 63.950 63.100 -0.010 0.000 0.767 57 P CB 0.293 31.744 31.700 -0.416 0.000 0.736 58 N N 2.686 121.567 118.700 0.301 0.000 3.116 58 N HA 0.439 5.146 4.740 -0.056 0.000 0.244 58 N C -1.982 173.591 175.510 0.106 0.000 1.485 58 N CA -0.556 52.659 53.050 0.275 0.000 0.884 58 N CB 0.999 39.595 38.487 0.182 0.000 1.415 58 N HN 0.044 nan 8.380 nan 0.000 0.524 59 L N 1.919 123.097 121.223 -0.075 0.000 2.362 59 L HA 0.599 4.906 4.340 -0.056 0.000 0.275 59 L C -1.998 174.928 176.870 0.093 0.000 0.998 59 L CA -1.515 53.207 54.840 -0.197 0.000 0.820 59 L CB 2.376 44.008 42.059 -0.711 0.000 1.270 59 L HN 0.469 nan 8.230 nan 0.000 0.415 60 P HA 0.246 nan 4.420 nan 0.000 0.276 60 P C -1.768 175.529 177.300 -0.005 0.000 1.261 60 P CA -0.173 62.897 63.100 -0.049 0.000 0.800 60 P CB 0.999 32.532 31.700 -0.279 0.000 1.066 61 Y N -1.133 119.134 120.300 -0.054 0.000 2.562 61 Y HA 0.745 5.260 4.550 -0.057 0.000 0.345 61 Y C -1.939 173.954 175.900 -0.011 0.000 1.045 61 Y CA -1.733 56.354 58.100 -0.022 0.000 1.028 61 Y CB 1.017 39.487 38.460 0.016 0.000 1.297 61 Y HN 0.261 nan 8.280 nan 0.000 0.463 62 L N 3.733 125.087 121.223 0.218 0.000 2.410 62 L HA 0.695 5.002 4.340 -0.056 0.000 0.270 62 L C -1.710 175.272 176.870 0.186 0.000 0.983 62 L CA -0.840 54.079 54.840 0.132 0.000 0.822 62 L CB 1.741 43.819 42.059 0.031 0.000 1.285 62 L HN 0.771 nan 8.230 nan 0.000 0.409 63 I N 4.155 124.852 120.570 0.212 0.000 2.382 63 I HA 0.325 4.462 4.170 -0.056 0.000 0.285 63 I C -0.968 175.240 176.117 0.152 0.000 1.007 63 I CA -0.359 61.043 61.300 0.170 0.000 1.142 63 I CB 1.558 39.671 38.000 0.189 0.000 1.289 63 I HN 0.526 nan 8.210 nan 0.000 0.453 64 D N 5.875 126.370 120.400 0.158 0.000 2.460 64 D HA 0.449 5.055 4.640 -0.056 0.000 0.268 64 D C 0.701 177.110 176.300 0.181 0.000 1.153 64 D CA 0.497 54.621 54.000 0.207 0.000 0.929 64 D CB 0.741 41.751 40.800 0.350 0.000 1.015 64 D HN 0.792 nan 8.370 nan 0.000 0.502 65 G N 2.892 111.758 108.800 0.111 0.000 2.595 65 G HA2 -0.353 3.574 3.960 -0.056 0.000 0.297 65 G HA3 -0.353 3.574 3.960 -0.056 0.000 0.297 65 G C 1.170 176.070 174.900 0.000 0.000 1.181 65 G CA 0.649 45.783 45.100 0.058 0.000 0.963 65 G HN 0.944 nan 8.290 nan 0.000 0.541 66 A N -0.183 122.584 122.820 -0.090 0.000 2.178 66 A HA 0.349 4.636 4.320 -0.056 0.000 0.211 66 A C 0.931 178.359 177.584 -0.260 0.000 1.157 66 A CA 1.001 52.920 52.037 -0.196 0.000 0.780 66 A CB -0.198 18.635 19.000 -0.279 0.000 0.828 66 A HN 0.678 nan 8.150 nan 0.000 0.476 67 H N 0.927 119.989 119.070 -0.012 0.000 2.705 67 H HA 0.389 4.917 4.556 -0.047 0.000 0.291 67 H C -0.842 174.427 175.328 -0.098 0.000 1.085 67 H CA -0.043 55.953 56.048 -0.087 0.000 1.357 67 H CB 0.744 30.415 29.762 -0.151 0.000 1.419 67 H HN 0.043 nan 8.280 nan 0.000 0.462 68 K N 4.154 124.566 120.400 0.019 0.000 2.293 68 K HA 0.448 4.735 4.320 -0.056 0.000 0.267 68 K C -0.131 176.464 176.600 -0.008 0.000 1.010 68 K CA -0.167 56.125 56.287 0.009 0.000 0.875 68 K CB 1.301 33.794 32.500 -0.013 0.000 1.106 68 K HN 0.460 nan 8.250 nan 0.000 0.450 69 I N 1.674 122.240 120.570 -0.007 0.000 2.740 69 I HA 0.507 4.643 4.170 -0.056 0.000 0.303 69 I C 0.099 176.255 176.117 0.066 0.000 1.044 69 I CA -0.816 60.469 61.300 -0.025 0.000 1.064 69 I CB 2.386 40.288 38.000 -0.163 0.000 1.249 69 I HN 0.640 nan 8.210 nan 0.000 0.433 70 T N 0.529 115.123 114.554 0.067 0.000 2.865 70 T HA 0.555 4.872 4.350 -0.056 0.000 0.294 70 T C -1.184 173.541 174.700 0.041 0.000 1.119 70 T CA -0.738 61.420 62.100 0.096 0.000 1.007 70 T CB 1.990 70.946 68.868 0.147 0.000 1.225 70 T HN 0.512 nan 8.240 nan 0.000 0.515 71 Q N 0.612 120.430 119.800 0.031 0.000 2.344 71 Q HA -0.138 4.169 4.340 -0.056 0.000 0.269 71 Q C 1.246 177.228 176.000 -0.030 0.000 1.142 71 Q CA 0.696 56.498 55.803 -0.002 0.000 0.604 71 Q CB -1.652 27.076 28.738 -0.017 0.000 0.724 71 Q HN 1.304 nan 8.270 nan 0.000 0.319 72 S N 1.628 117.302 115.700 -0.044 0.000 2.378 72 S HA -0.293 4.143 4.470 -0.056 0.000 0.229 72 S C 1.256 175.816 174.600 -0.067 0.000 1.052 72 S CA 1.910 60.064 58.200 -0.077 0.000 1.084 72 S CB -0.059 63.084 63.200 -0.094 0.000 0.950 72 S HN 0.625 nan 8.310 nan 0.000 0.440 73 N N 2.566 121.246 118.700 -0.033 0.000 2.223 73 N HA 0.095 4.801 4.740 -0.056 0.000 0.185 73 N C 1.923 177.378 175.510 -0.092 0.000 1.016 73 N CA 1.428 54.470 53.050 -0.013 0.000 0.863 73 N CB -1.017 37.499 38.487 0.047 0.000 0.983 73 N HN 0.683 nan 8.380 nan 0.000 0.429 74 A N 0.893 123.669 122.820 -0.073 0.000 1.873 74 A HA -0.016 4.271 4.320 -0.056 0.000 0.215 74 A C 2.279 179.805 177.584 -0.097 0.000 1.186 74 A CA 0.786 52.775 52.037 -0.079 0.000 0.616 74 A CB -0.622 18.348 19.000 -0.049 0.000 0.823 74 A HN 0.200 nan 8.150 nan 0.000 0.442 75 I N -0.167 120.350 120.570 -0.089 0.000 2.208 75 I HA -0.295 3.842 4.170 -0.056 0.000 0.245 75 I C 2.410 178.457 176.117 -0.117 0.000 1.097 75 I CA 1.232 62.490 61.300 -0.069 0.000 1.363 75 I CB -0.406 37.544 38.000 -0.084 0.000 1.051 75 I HN 0.301 nan 8.210 nan 0.000 0.413 76 L N -0.203 120.884 121.223 -0.227 0.000 2.012 76 L HA -0.276 4.031 4.340 -0.056 0.000 0.210 76 L C 2.740 179.222 176.870 -0.647 0.000 1.073 76 L CA 1.396 55.996 54.840 -0.400 0.000 0.748 76 L CB -0.664 41.168 42.059 -0.379 0.000 0.891 76 L HN 0.407 nan 8.230 nan 0.000 0.431 77 C N -1.538 117.346 119.300 -0.693 0.000 2.440 77 C HA -0.202 4.224 4.460 -0.056 0.000 0.278 77 C C 2.714 177.549 174.990 -0.258 0.000 1.295 77 C CA 0.235 58.889 59.018 -0.606 0.000 1.738 77 C CB -0.812 26.711 27.740 -0.361 0.000 1.987 77 C HN 0.518 nan 8.230 nan 0.000 0.492 78 Y N 1.782 121.919 120.300 -0.271 0.000 2.097 78 Y HA -0.169 4.365 4.550 -0.028 0.000 0.282 78 Y C 2.158 177.963 175.900 -0.157 0.000 1.152 78 Y CA 1.583 59.570 58.100 -0.189 0.000 1.136 78 Y CB -0.529 37.833 38.460 -0.163 0.000 0.975 78 Y HN 0.295 nan 8.280 nan 0.000 0.498 79 I N -0.076 120.371 120.570 -0.206 0.000 2.252 79 I HA -0.296 3.841 4.170 -0.056 0.000 0.245 79 I C 2.662 178.692 176.117 -0.145 0.000 1.102 79 I CA 1.207 62.374 61.300 -0.221 0.000 1.385 79 I CB -0.814 37.072 38.000 -0.190 0.000 1.064 79 I HN 0.299 nan 8.210 nan 0.000 0.414 80 A N 0.783 123.485 122.820 -0.197 0.000 1.902 80 A HA -0.196 4.090 4.320 -0.056 0.000 0.217 80 A C 2.409 179.969 177.584 -0.040 0.000 1.181 80 A CA 1.404 53.384 52.037 -0.096 0.000 0.623 80 A CB -0.575 18.353 19.000 -0.121 0.000 0.818 80 A HN 0.298 nan 8.150 nan 0.000 0.443 81 R N -0.239 120.191 120.500 -0.117 0.000 2.120 81 R HA -0.111 4.196 4.340 -0.056 0.000 0.234 81 R C 1.904 178.121 176.300 -0.137 0.000 1.123 81 R CA 1.562 57.600 56.100 -0.103 0.000 0.975 81 R CB -0.233 29.994 30.300 -0.121 0.000 0.866 81 R HN 0.522 nan 8.270 nan 0.000 0.446 82 K N -0.662 119.613 120.400 -0.210 0.000 2.362 82 K HA -0.109 4.177 4.320 -0.056 0.000 0.200 82 K C 0.439 176.754 176.600 -0.475 0.000 1.046 82 K CA 1.040 57.123 56.287 -0.340 0.000 0.952 82 K CB 0.078 32.326 32.500 -0.420 0.000 0.753 82 K HN 0.376 nan 8.250 nan 0.000 0.466 83 H N -0.478 118.534 119.070 -0.097 0.000 2.649 83 H HA 0.203 4.742 4.556 -0.029 0.000 0.258 83 H C -0.765 174.556 175.328 -0.011 0.000 1.165 83 H CA -0.661 55.359 56.048 -0.047 0.000 1.006 83 H CB 0.345 30.088 29.762 -0.031 0.000 1.743 83 H HN 0.051 nan 8.280 nan 0.000 0.609 84 N N 1.217 119.951 118.700 0.056 0.000 2.705 84 N HA -0.172 4.535 4.740 -0.056 0.000 0.255 84 N C -0.444 175.121 175.510 0.091 0.000 1.008 84 N CA 0.565 53.649 53.050 0.057 0.000 0.742 84 N CB -1.238 37.274 38.487 0.041 0.000 0.906 84 N HN 0.534 nan 8.380 nan 0.000 0.541 85 L N -1.939 119.351 121.223 0.112 0.000 3.202 85 L HA 0.245 4.551 4.340 -0.056 0.000 0.278 85 L C 1.087 178.094 176.870 0.228 0.000 1.268 85 L CA -0.223 54.701 54.840 0.141 0.000 1.034 85 L CB 0.640 42.779 42.059 0.133 0.000 1.407 85 L HN 0.258 nan 8.230 nan 0.000 0.581 86 C N 0.676 120.091 119.300 0.193 0.000 3.038 86 C HA 0.604 5.031 4.460 -0.056 0.000 0.279 86 C C 1.272 176.372 174.990 0.184 0.000 1.276 86 C CA 0.473 59.650 59.018 0.266 0.000 1.697 86 C CB -0.924 26.914 27.740 0.164 0.000 2.032 86 C HN 0.770 nan 8.230 nan 0.000 0.636 87 G N 0.773 109.648 108.800 0.125 0.000 2.650 87 G HA2 -0.075 3.852 3.960 -0.056 0.000 0.686 87 G HA3 -0.075 3.852 3.960 -0.056 0.000 0.686 87 G C -0.297 174.647 174.900 0.074 0.000 1.205 87 G CA 0.024 45.178 45.100 0.091 0.000 0.781 87 G HN 0.402 nan 8.290 nan 0.000 0.648 88 E N -0.872 119.364 120.200 0.061 0.000 3.100 88 E HA 0.175 4.492 4.350 -0.056 0.000 0.191 88 E C 1.680 178.306 176.600 0.045 0.000 1.097 88 E CA 0.392 56.822 56.400 0.050 0.000 1.339 88 E CB 0.084 29.812 29.700 0.045 0.000 1.330 88 E HN 0.956 nan 8.360 nan 0.000 0.511 89 T N 0.124 114.705 114.554 0.044 0.000 2.748 89 T HA 0.013 4.330 4.350 -0.056 0.000 0.304 89 T C 1.094 175.819 174.700 0.042 0.000 1.041 89 T CA -0.091 62.033 62.100 0.039 0.000 1.033 89 T CB 1.234 70.124 68.868 0.036 0.000 0.995 89 T HN -0.023 nan 8.240 nan 0.000 0.536 90 E N 0.231 120.453 120.200 0.037 0.000 2.031 90 E HA -0.158 4.159 4.350 -0.056 0.000 0.193 90 E C 2.098 178.725 176.600 0.045 0.000 0.994 90 E CA 1.407 57.830 56.400 0.039 0.000 0.800 90 E CB -0.430 29.289 29.700 0.032 0.000 0.752 90 E HN 0.692 nan 8.360 nan 0.000 0.447 91 E N 0.489 120.714 120.200 0.043 0.000 2.160 91 E HA -0.193 4.124 4.350 -0.056 0.000 0.195 91 E C 1.981 178.615 176.600 0.057 0.000 0.991 91 E CA 0.975 57.405 56.400 0.049 0.000 0.810 91 E CB -0.059 29.664 29.700 0.039 0.000 0.742 91 E HN 0.479 nan 8.360 nan 0.000 0.466 92 E N 0.368 120.600 120.200 0.053 0.000 2.047 92 E HA -0.156 4.161 4.350 -0.056 0.000 0.191 92 E C 2.071 178.712 176.600 0.068 0.000 0.987 92 E CA 0.947 57.382 56.400 0.059 0.000 0.799 92 E CB 0.017 29.752 29.700 0.058 0.000 0.752 92 E HN 0.162 nan 8.360 nan 0.000 0.449 93 K N 0.436 120.877 120.400 0.068 0.000 2.097 93 K HA -0.111 4.176 4.320 -0.056 0.000 0.206 93 K C 2.163 178.807 176.600 0.075 0.000 1.049 93 K CA 0.903 57.235 56.287 0.075 0.000 0.933 93 K CB -0.093 32.448 32.500 0.069 0.000 0.717 93 K HN 0.145 nan 8.250 nan 0.000 0.442 94 I N 1.000 121.613 120.570 0.073 0.000 2.113 94 I HA -0.301 3.835 4.170 -0.056 0.000 0.238 94 I C 2.402 178.582 176.117 0.104 0.000 1.070 94 I CA 1.397 62.743 61.300 0.077 0.000 1.332 94 I CB -0.311 37.735 38.000 0.076 0.000 1.044 94 I HN 0.135 nan 8.210 nan 0.000 0.402 95 R N 0.277 120.864 120.500 0.144 0.000 2.091 95 R HA -0.146 4.160 4.340 -0.056 0.000 0.238 95 R C 2.276 178.671 176.300 0.158 0.000 1.136 95 R CA 1.376 57.621 56.100 0.241 0.000 0.959 95 R CB -0.652 29.772 30.300 0.206 0.000 0.856 95 R HN 0.240 nan 8.270 nan 0.000 0.437 96 V N 1.653 121.612 119.914 0.074 0.000 2.295 96 V HA -0.255 3.832 4.120 -0.056 0.000 0.246 96 V C 1.709 177.806 176.094 0.006 0.000 1.049 96 V CA 1.990 64.278 62.300 -0.019 0.000 1.024 96 V CB -0.444 31.370 31.823 -0.015 0.000 0.648 96 V HN 0.282 nan 8.190 nan 0.000 0.447 97 D N 0.026 120.460 120.400 0.056 0.000 2.104 97 D HA -0.144 4.463 4.640 -0.056 0.000 0.194 97 D C 2.106 178.421 176.300 0.026 0.000 0.994 97 D CA 1.511 55.546 54.000 0.058 0.000 0.830 97 D CB -0.223 40.610 40.800 0.056 0.000 0.959 97 D HN 0.394 nan 8.370 nan 0.000 0.452 98 I N 0.712 121.290 120.570 0.014 0.000 2.127 98 I HA -0.265 3.872 4.170 -0.056 0.000 0.241 98 I C 2.572 178.650 176.117 -0.065 0.000 1.075 98 I CA 0.884 62.158 61.300 -0.043 0.000 1.334 98 I CB -0.311 37.639 38.000 -0.084 0.000 1.040 98 I HN -0.016 nan 8.210 nan 0.000 0.405 99 L N 0.361 121.566 121.223 -0.031 0.000 2.046 99 L HA -0.238 4.069 4.340 -0.056 0.000 0.208 99 L C 2.644 179.492 176.870 -0.036 0.000 1.077 99 L CA 1.481 56.296 54.840 -0.041 0.000 0.747 99 L CB -0.691 41.362 42.059 -0.010 0.000 0.896 99 L HN 0.347 nan 8.230 nan 0.000 0.432 100 E N 0.372 120.554 120.200 -0.030 0.000 2.147 100 E HA -0.271 4.046 4.350 -0.056 0.000 0.199 100 E C 1.746 178.373 176.600 0.045 0.000 1.005 100 E CA 1.668 58.089 56.400 0.034 0.000 0.810 100 E CB 0.114 29.886 29.700 0.120 0.000 0.736 100 E HN 0.518 nan 8.360 nan 0.000 0.460 101 N N -0.367 118.343 118.700 0.017 0.000 2.387 101 N HA -0.097 4.609 4.740 -0.056 0.000 0.176 101 N C 1.800 177.306 175.510 -0.007 0.000 1.022 101 N CA 0.628 53.683 53.050 0.008 0.000 0.883 101 N CB -0.185 38.299 38.487 -0.004 0.000 1.019 101 N HN 0.129 nan 8.380 nan 0.000 0.435 102 Q N 1.360 121.137 119.800 -0.038 0.000 2.030 102 Q HA -0.125 4.182 4.340 -0.056 0.000 0.204 102 Q C 2.000 178.011 176.000 0.019 0.000 0.986 102 Q CA 2.526 58.290 55.803 -0.065 0.000 0.843 102 Q CB -0.753 27.887 28.738 -0.163 0.000 0.904 102 Q HN 0.490 nan 8.270 nan 0.000 0.420 103 T N -1.614 112.978 114.554 0.064 0.000 2.720 103 T HA -0.250 4.067 4.350 -0.056 0.000 0.268 103 T C 1.727 176.501 174.700 0.124 0.000 1.037 103 T CA 1.700 63.870 62.100 0.117 0.000 1.144 103 T CB -0.464 68.435 68.868 0.051 0.000 0.864 103 T HN 0.313 nan 8.240 nan 0.000 0.444 104 M N 2.169 121.816 119.600 0.078 0.000 2.149 104 M HA -0.074 4.373 4.480 -0.056 0.000 0.261 104 M C 1.341 177.714 176.300 0.122 0.000 1.064 104 M CA 1.595 56.943 55.300 0.081 0.000 1.102 104 M CB -0.850 31.775 32.600 0.042 0.000 1.369 104 M HN 0.136 nan 8.290 nan 0.000 0.408 105 D N -0.197 120.252 120.400 0.083 0.000 2.077 105 D HA -0.119 4.488 4.640 -0.056 0.000 0.196 105 D C 1.716 178.080 176.300 0.108 0.000 0.986 105 D CA 1.711 55.753 54.000 0.069 0.000 0.829 105 D CB -0.694 40.114 40.800 0.014 0.000 0.983 105 D HN 0.554 nan 8.370 nan 0.000 0.453 106 N N -0.718 118.051 118.700 0.115 0.000 2.149 106 N HA -0.203 4.503 4.740 -0.056 0.000 0.188 106 N C 1.738 177.390 175.510 0.238 0.000 1.019 106 N CA 0.926 54.066 53.050 0.149 0.000 0.857 106 N CB -0.101 38.481 38.487 0.159 0.000 0.997 106 N HN 0.291 nan 8.380 nan 0.000 0.426 107 H N 0.469 119.632 119.070 0.155 0.000 2.326 107 H HA 0.046 4.570 4.556 -0.054 0.000 0.301 107 H C 2.143 177.574 175.328 0.172 0.000 1.081 107 H CA 1.513 57.667 56.048 0.178 0.000 1.334 107 H CB 0.112 29.962 29.762 0.147 0.000 1.385 107 H HN 0.126 nan 8.280 nan 0.000 0.504 108 M N 0.129 119.891 119.600 0.270 0.000 2.117 108 M HA -0.210 4.237 4.480 -0.056 0.000 0.262 108 M C 2.308 178.663 176.300 0.093 0.000 1.065 108 M CA 1.692 57.091 55.300 0.165 0.000 1.114 108 M CB -0.242 32.437 32.600 0.131 0.000 1.361 108 M HN 0.491 nan 8.290 nan 0.000 0.408 109 Q N 0.068 119.946 119.800 0.130 0.000 2.133 109 Q HA -0.251 4.055 4.340 -0.056 0.000 0.208 109 Q C 2.049 178.161 176.000 0.185 0.000 0.991 109 Q CA 1.507 57.417 55.803 0.179 0.000 0.867 109 Q CB -0.421 28.447 28.738 0.217 0.000 0.911 109 Q HN 0.381 nan 8.270 nan 0.000 0.417 110 L N 0.338 121.630 121.223 0.115 0.000 1.988 110 L HA -0.015 4.291 4.340 -0.056 0.000 0.207 110 L C 2.223 178.930 176.870 -0.272 0.000 1.071 110 L CA 2.316 57.032 54.840 -0.206 0.000 0.744 110 L CB -1.117 40.832 42.059 -0.182 0.000 0.893 110 L HN 0.181 nan 8.230 nan 0.000 0.433 111 G N -0.783 107.907 108.800 -0.184 0.000 2.450 111 G HA2 -0.307 3.620 3.960 -0.056 0.000 0.220 111 G HA3 -0.307 3.620 3.960 -0.056 0.000 0.220 111 G C 1.563 176.372 174.900 -0.153 0.000 1.130 111 G CA 1.177 46.073 45.100 -0.341 0.000 0.760 111 G HN 0.411 nan 8.290 nan 0.000 0.557 112 M N 0.326 119.882 119.600 -0.073 0.000 2.067 112 M HA 0.003 4.450 4.480 -0.056 0.000 0.260 112 M C 2.639 178.934 176.300 -0.008 0.000 1.069 112 M CA 1.650 56.937 55.300 -0.022 0.000 1.117 112 M CB -0.360 32.244 32.600 0.006 0.000 1.334 112 M HN 0.477 nan 8.290 nan 0.000 0.407 113 I N -2.776 117.767 120.570 -0.046 0.000 2.546 113 I HA -0.164 3.973 4.170 -0.056 0.000 0.255 113 I C 2.052 178.253 176.117 0.140 0.000 1.163 113 I CA 1.041 62.352 61.300 0.018 0.000 1.457 113 I CB -0.661 37.296 38.000 -0.072 0.000 1.092 113 I HN 0.210 nan 8.210 nan 0.000 0.434 114 C N 0.331 119.587 119.300 -0.074 0.000 2.448 114 C HA -0.020 4.407 4.460 -0.056 0.000 0.280 114 C C 2.369 177.121 174.990 -0.397 0.000 1.398 114 C CA 0.498 59.352 59.018 -0.274 0.000 1.774 114 C CB -1.348 26.123 27.740 -0.448 0.000 1.888 114 C HN 0.582 nan 8.230 nan 0.000 0.519 115 Y N -0.073 120.072 120.300 -0.259 0.000 2.478 115 Y HA 0.205 4.722 4.550 -0.056 0.000 0.261 115 Y C 1.211 177.052 175.900 -0.099 0.000 1.127 115 Y CA 0.238 58.208 58.100 -0.217 0.000 1.288 115 Y CB -0.207 38.100 38.460 -0.255 0.000 1.084 115 Y HN 0.186 nan 8.280 nan 0.000 0.530 116 N N 1.527 120.279 118.700 0.087 0.000 2.452 116 N HA 0.029 4.735 4.740 -0.056 0.000 0.266 116 N C -2.038 173.535 175.510 0.106 0.000 1.175 116 N CA -1.672 51.432 53.050 0.090 0.000 0.945 116 N CB 1.332 39.871 38.487 0.088 0.000 1.063 116 N HN -0.033 nan 8.380 nan 0.000 0.472 117 P HA -0.124 nan 4.420 nan 0.000 0.217 117 P C -0.271 177.093 177.300 0.106 0.000 1.148 117 P CA 1.394 64.543 63.100 0.081 0.000 0.828 117 P CB 0.242 31.979 31.700 0.062 0.000 0.783 118 E N -2.114 118.145 120.200 0.099 0.000 2.311 118 E HA 0.038 4.354 4.350 -0.056 0.000 0.198 118 E C 0.943 177.603 176.600 0.101 0.000 1.115 118 E CA -0.404 56.047 56.400 0.085 0.000 1.140 118 E CB -0.792 28.936 29.700 0.047 0.000 1.204 118 E HN 0.226 nan 8.360 nan 0.000 0.446 119 F N 2.090 122.045 119.950 0.009 0.000 2.085 119 F HA -0.332 4.161 4.527 -0.056 0.000 0.299 119 F C 2.059 177.871 175.800 0.019 0.000 1.096 119 F CA 1.946 59.950 58.000 0.006 0.000 1.227 119 F CB 0.146 39.158 39.000 0.019 0.000 0.983 119 F HN 0.042 nan 8.300 nan 0.000 0.482 120 E N 0.463 120.624 120.200 -0.065 0.000 2.160 120 E HA -0.235 4.082 4.350 -0.056 0.000 0.195 120 E C 2.174 178.661 176.600 -0.188 0.000 0.991 120 E CA 1.470 57.762 56.400 -0.180 0.000 0.810 120 E CB -0.288 29.430 29.700 0.030 0.000 0.742 120 E HN 0.541 nan 8.360 nan 0.000 0.466 121 K N -0.687 119.646 120.400 -0.112 0.000 2.076 121 K HA -0.063 4.224 4.320 -0.056 0.000 0.204 121 K C 1.597 178.139 176.600 -0.096 0.000 1.051 121 K CA 0.651 56.892 56.287 -0.078 0.000 0.949 121 K CB 0.057 32.539 32.500 -0.030 0.000 0.726 121 K HN 0.071 nan 8.250 nan 0.000 0.443 122 L N 1.681 122.832 121.223 -0.120 0.000 2.217 122 L HA -0.025 4.282 4.340 -0.056 0.000 0.211 122 L C 2.204 179.008 176.870 -0.111 0.000 1.107 122 L CA 1.346 56.133 54.840 -0.088 0.000 0.783 122 L CB -0.499 41.526 42.059 -0.055 0.000 0.919 122 L HN 0.128 nan 8.230 nan 0.000 0.442 123 K N 0.121 120.357 120.400 -0.274 0.000 2.059 123 K HA -0.222 4.065 4.320 -0.056 0.000 0.212 123 K C -0.430 176.144 176.600 -0.043 0.000 1.050 123 K CA 1.886 58.026 56.287 -0.245 0.000 0.927 123 K CB -0.919 31.282 32.500 -0.499 0.000 0.714 123 K HN 0.218 nan 8.250 nan 0.000 0.447 124 P HA -0.204 nan 4.420 nan 0.000 0.215 124 P C 0.777 178.093 177.300 0.025 0.000 1.153 124 P CA 1.417 64.510 63.100 -0.012 0.000 0.853 124 P CB 0.030 31.713 31.700 -0.028 0.000 0.788 125 K N -1.414 119.004 120.400 0.029 0.000 2.031 125 K HA -0.185 4.102 4.320 -0.056 0.000 0.205 125 K C 2.237 178.878 176.600 0.069 0.000 1.049 125 K CA 1.118 57.426 56.287 0.036 0.000 0.939 125 K CB -0.704 31.812 32.500 0.027 0.000 0.717 125 K HN 0.024 nan 8.250 nan 0.000 0.438 126 Y N 1.469 121.756 120.300 -0.022 0.000 2.165 126 Y HA -0.208 4.308 4.550 -0.056 0.000 0.286 126 Y C 1.777 177.695 175.900 0.030 0.000 1.155 126 Y CA 1.573 59.669 58.100 -0.006 0.000 1.164 126 Y CB -0.012 38.436 38.460 -0.021 0.000 0.978 126 Y HN 0.030 nan 8.280 nan 0.000 0.513 127 L N 0.044 121.423 121.223 0.261 0.000 2.141 127 L HA -0.191 4.115 4.340 -0.056 0.000 0.209 127 L C 2.515 179.429 176.870 0.072 0.000 1.094 127 L CA 1.675 56.633 54.840 0.197 0.000 0.763 127 L CB -0.522 41.636 42.059 0.165 0.000 0.908 127 L HN 0.326 nan 8.230 nan 0.000 0.437 128 E N 0.582 120.804 120.200 0.036 0.000 2.106 128 E HA -0.232 4.085 4.350 -0.056 0.000 0.192 128 E C 1.752 178.337 176.600 -0.024 0.000 0.984 128 E CA 1.275 57.679 56.400 0.007 0.000 0.806 128 E CB 0.172 29.873 29.700 0.001 0.000 0.750 128 E HN 0.566 nan 8.360 nan 0.000 0.458 129 E N 0.169 120.324 120.200 -0.075 0.000 2.318 129 E HA -0.094 4.223 4.350 -0.056 0.000 0.193 129 E C 2.048 178.549 176.600 -0.165 0.000 0.998 129 E CA 0.057 56.380 56.400 -0.128 0.000 0.859 129 E CB 0.037 29.628 29.700 -0.181 0.000 0.812 129 E HN 0.163 nan 8.360 nan 0.000 0.492 130 L N 2.037 123.150 121.223 -0.184 0.000 2.013 130 L HA -0.142 4.164 4.340 -0.056 0.000 0.212 130 L C -0.949 175.889 176.870 -0.054 0.000 1.073 130 L CA 2.152 56.895 54.840 -0.162 0.000 0.753 130 L CB -0.954 41.085 42.059 -0.034 0.000 0.890 130 L HN -0.011 nan 8.230 nan 0.000 0.432 131 P HA -0.213 nan 4.420 nan 0.000 0.216 131 P C 1.424 178.777 177.300 0.088 0.000 1.153 131 P CA 1.615 64.803 63.100 0.146 0.000 0.858 131 P CB 0.051 31.834 31.700 0.139 0.000 0.789 132 E N 0.353 120.553 120.200 -0.000 0.000 2.072 132 E HA -0.182 4.134 4.350 -0.056 0.000 0.191 132 E C 1.771 178.295 176.600 -0.126 0.000 0.985 132 E CA 1.624 57.996 56.400 -0.047 0.000 0.801 132 E CB -0.619 29.043 29.700 -0.063 0.000 0.750 132 E HN 0.078 nan 8.360 nan 0.000 0.452 133 K N -0.280 120.027 120.400 -0.154 0.000 2.032 133 K HA -0.159 4.128 4.320 -0.056 0.000 0.209 133 K C 2.033 178.526 176.600 -0.178 0.000 1.048 133 K CA 1.369 57.538 56.287 -0.197 0.000 0.927 133 K CB -0.270 32.104 32.500 -0.210 0.000 0.712 133 K HN 0.120 nan 8.250 nan 0.000 0.441 134 L N 1.971 123.090 121.223 -0.173 0.000 2.017 134 L HA -0.187 4.120 4.340 -0.056 0.000 0.208 134 L C 2.366 178.881 176.870 -0.591 0.000 1.073 134 L CA 1.708 56.386 54.840 -0.269 0.000 0.745 134 L CB -0.939 40.964 42.059 -0.260 0.000 0.894 134 L HN 0.184 nan 8.230 nan 0.000 0.432 135 K N -0.092 119.899 120.400 -0.681 0.000 2.089 135 K HA -0.227 4.060 4.320 -0.056 0.000 0.210 135 K C 2.124 178.554 176.600 -0.285 0.000 1.048 135 K CA 1.633 57.582 56.287 -0.562 0.000 0.926 135 K CB -0.271 32.168 32.500 -0.102 0.000 0.714 135 K HN 0.294 nan 8.250 nan 0.000 0.448 136 L N -0.118 120.960 121.223 -0.242 0.000 2.012 136 L HA -0.233 4.073 4.340 -0.056 0.000 0.210 136 L C 2.550 179.323 176.870 -0.162 0.000 1.073 136 L CA 1.634 56.335 54.840 -0.233 0.000 0.748 136 L CB -0.757 41.085 42.059 -0.362 0.000 0.891 136 L HN 0.194 nan 8.230 nan 0.000 0.431 137 Y N -0.372 119.850 120.300 -0.130 0.000 2.165 137 Y HA -0.281 4.235 4.550 -0.057 0.000 0.286 137 Y C 3.114 179.087 175.900 0.121 0.000 1.155 137 Y CA 1.713 59.823 58.100 0.017 0.000 1.164 137 Y CB -0.730 37.672 38.460 -0.097 0.000 0.978 137 Y HN 0.152 nan 8.280 nan 0.000 0.513 138 S N -0.181 115.561 115.700 0.069 0.000 2.351 138 S HA -0.209 4.228 4.470 -0.056 0.000 0.220 138 S C 2.048 176.694 174.600 0.077 0.000 1.035 138 S CA 1.603 59.819 58.200 0.027 0.000 1.031 138 S CB -0.256 62.878 63.200 -0.110 0.000 0.928 138 S HN 0.439 nan 8.310 nan 0.000 0.433 139 E N 0.281 120.518 120.200 0.061 0.000 2.097 139 E HA -0.165 4.151 4.350 -0.056 0.000 0.196 139 E C 1.785 178.480 176.600 0.159 0.000 1.000 139 E CA 1.136 57.586 56.400 0.084 0.000 0.804 139 E CB -0.619 29.112 29.700 0.051 0.000 0.740 139 E HN 0.638 nan 8.360 nan 0.000 0.454 140 F N 1.309 121.272 119.950 0.022 0.000 2.113 140 F HA -0.145 4.348 4.527 -0.057 0.000 0.297 140 F C 2.306 178.150 175.800 0.073 0.000 1.103 140 F CA 0.827 58.867 58.000 0.066 0.000 1.248 140 F CB -0.574 38.493 39.000 0.112 0.000 0.999 140 F HN -0.009 nan 8.300 nan 0.000 0.475 141 L N 0.045 121.285 121.223 0.028 0.000 1.994 141 L HA 0.128 4.435 4.340 -0.056 0.000 0.208 141 L C 1.786 178.495 176.870 -0.269 0.000 1.071 141 L CA 1.781 56.391 54.840 -0.384 0.000 0.745 141 L CB -1.256 40.407 42.059 -0.660 0.000 0.892 141 L HN 0.470 nan 8.230 nan 0.000 0.431 142 G N -0.587 108.133 108.800 -0.133 0.000 2.550 142 G HA2 -0.436 3.491 3.960 -0.056 0.000 0.277 142 G HA3 -0.436 3.491 3.960 -0.056 0.000 0.277 142 G C 0.768 175.600 174.900 -0.114 0.000 1.190 142 G CA 0.522 45.567 45.100 -0.091 0.000 0.971 142 G HN 0.399 nan 8.290 nan 0.000 0.559 143 K N 1.047 121.386 120.400 -0.102 0.000 2.458 143 K HA 0.160 4.447 4.320 -0.056 0.000 0.194 143 K C 1.241 177.758 176.600 -0.138 0.000 1.024 143 K CA -0.030 56.197 56.287 -0.102 0.000 1.108 143 K CB 0.180 32.639 32.500 -0.070 0.000 0.846 143 K HN 0.351 nan 8.250 nan 0.000 0.518 144 R N 1.534 121.927 120.500 -0.178 0.000 2.594 144 R HA 0.029 4.336 4.340 -0.056 0.000 0.272 144 R C -1.548 174.589 176.300 -0.271 0.000 1.074 144 R CA -1.216 54.766 56.100 -0.197 0.000 1.105 144 R CB 0.207 30.381 30.300 -0.210 0.000 1.008 144 R HN -0.023 nan 8.270 nan 0.000 0.472 145 P HA -0.104 nan 4.420 nan 0.000 0.220 145 P C -0.497 176.309 177.300 -0.823 0.000 1.152 145 P CA 1.196 63.939 63.100 -0.595 0.000 0.812 145 P CB 0.349 31.687 31.700 -0.602 0.000 0.792 146 W N -2.543 118.729 121.300 -0.048 0.000 2.902 146 W HA 0.424 5.058 4.660 -0.044 0.000 0.346 146 W C 1.092 177.515 176.519 -0.160 0.000 1.139 146 W CA -0.984 56.364 57.345 0.005 0.000 1.139 146 W CB 0.330 29.841 29.460 0.085 0.000 1.439 146 W HN -0.318 nan 8.180 nan 0.000 0.558 147 F N 0.992 121.100 119.950 0.264 0.000 2.146 147 F HA -0.130 4.362 4.527 -0.059 0.000 0.298 147 F C 2.299 178.063 175.800 -0.060 0.000 1.096 147 F CA 2.009 60.007 58.000 -0.003 0.000 1.275 147 F CB -0.730 38.264 39.000 -0.009 0.000 1.008 147 F HN 0.501 nan 8.300 nan 0.000 0.480 148 A N -0.495 122.452 122.820 0.212 0.000 1.930 148 A HA 0.339 4.626 4.320 -0.056 0.000 0.217 148 A C 1.691 179.312 177.584 0.060 0.000 1.175 148 A CA 1.804 53.905 52.037 0.107 0.000 0.627 148 A CB -0.951 18.109 19.000 0.099 0.000 0.815 148 A HN 0.497 nan 8.150 nan 0.000 0.443 149 G N -1.653 107.207 108.800 0.099 0.000 2.579 149 G HA2 0.005 3.931 3.960 -0.056 0.000 0.080 149 G HA3 0.005 3.931 3.960 -0.056 0.000 0.080 149 G C 0.215 175.192 174.900 0.128 0.000 1.040 149 G CA 0.191 45.327 45.100 0.060 0.000 1.118 149 G HN 0.182 nan 8.290 nan 0.000 0.485 150 N N 0.364 119.142 118.700 0.129 0.000 2.416 150 N HA 0.163 4.869 4.740 -0.056 0.000 0.177 150 N C 0.508 176.226 175.510 0.346 0.000 1.036 150 N CA 0.567 53.718 53.050 0.170 0.000 0.901 150 N CB 0.231 38.778 38.487 0.099 0.000 0.976 150 N HN 0.139 nan 8.380 nan 0.000 0.444 151 K N 1.083 121.646 120.400 0.272 0.000 2.138 151 K HA 0.300 4.586 4.320 -0.056 0.000 0.263 151 K C -0.596 176.022 176.600 0.030 0.000 0.965 151 K CA -0.672 55.733 56.287 0.196 0.000 0.868 151 K CB 2.301 34.861 32.500 0.101 0.000 1.083 151 K HN 0.017 nan 8.250 nan 0.000 0.443 152 I N 2.281 122.594 120.570 -0.429 0.000 2.634 152 I HA 0.050 4.186 4.170 -0.056 0.000 0.284 152 I C -0.220 175.743 176.117 -0.257 0.000 1.124 152 I CA 0.501 61.297 61.300 -0.839 0.000 1.417 152 I CB 0.649 37.810 38.000 -1.398 0.000 1.396 152 I HN 0.725 nan 8.210 nan 0.000 0.571 153 T N 3.132 117.620 114.554 -0.111 0.000 2.864 153 T HA 0.303 4.620 4.350 -0.056 0.000 0.289 153 T C 0.532 175.327 174.700 0.157 0.000 1.082 153 T CA -0.545 61.578 62.100 0.038 0.000 1.009 153 T CB 1.103 69.974 68.868 0.005 0.000 1.234 153 T HN 0.579 nan 8.240 nan 0.000 0.526 154 F N 1.041 121.047 119.950 0.093 0.000 2.333 154 F HA 0.000 4.490 4.527 -0.062 0.000 0.300 154 F C 1.945 177.885 175.800 0.232 0.000 1.083 154 F CA 0.911 58.953 58.000 0.070 0.000 1.395 154 F CB -1.304 37.630 39.000 -0.109 0.000 1.056 154 F HN 0.349 nan 8.300 nan 0.000 0.529 155 V N -1.508 118.066 119.914 -0.567 0.000 2.626 155 V HA -0.203 3.883 4.120 -0.056 0.000 0.252 155 V C 1.811 177.907 176.094 0.003 0.000 1.067 155 V CA 1.980 64.058 62.300 -0.369 0.000 1.081 155 V CB -0.958 30.614 31.823 -0.417 0.000 0.686 155 V HN 0.343 nan 8.190 nan 0.000 0.468 156 D N 0.274 120.784 120.400 0.183 0.000 2.218 156 D HA -0.115 4.492 4.640 -0.056 0.000 0.204 156 D C 1.879 178.285 176.300 0.177 0.000 0.976 156 D CA 1.537 55.752 54.000 0.358 0.000 0.853 156 D CB -0.095 40.933 40.800 0.381 0.000 0.939 156 D HN 0.579 nan 8.370 nan 0.000 0.481 157 F N 0.816 120.811 119.950 0.075 0.000 2.187 157 F HA 0.010 4.506 4.527 -0.052 0.000 0.295 157 F C 2.461 178.295 175.800 0.055 0.000 1.091 157 F CA 0.375 58.401 58.000 0.043 0.000 1.308 157 F CB -0.617 38.473 39.000 0.149 0.000 1.030 157 F HN -0.128 nan 8.300 nan 0.000 0.487 158 L N -0.683 120.678 121.223 0.230 0.000 2.046 158 L HA -0.185 4.122 4.340 -0.056 0.000 0.208 158 L C 2.340 179.199 176.870 -0.018 0.000 1.077 158 L CA 0.771 55.672 54.840 0.101 0.000 0.747 158 L CB -0.756 41.341 42.059 0.063 0.000 0.896 158 L HN -0.023 nan 8.230 nan 0.000 0.432 159 V N -0.937 118.901 119.914 -0.125 0.000 2.358 159 V HA -0.331 3.755 4.120 -0.056 0.000 0.246 159 V C 2.183 178.159 176.094 -0.198 0.000 1.047 159 V CA 1.841 63.913 62.300 -0.379 0.000 1.035 159 V CB -0.717 30.600 31.823 -0.843 0.000 0.658 159 V HN 0.434 nan 8.190 nan 0.000 0.452 160 Y N 1.524 121.791 120.300 -0.055 0.000 2.070 160 Y HA -0.327 4.189 4.550 -0.056 0.000 0.280 160 Y C 2.527 178.427 175.900 -0.000 0.000 1.148 160 Y CA 2.329 60.433 58.100 0.008 0.000 1.125 160 Y CB -0.428 37.662 38.460 -0.617 0.000 0.975 160 Y HN 0.345 nan 8.280 nan 0.000 0.492 161 D N 0.001 120.264 120.400 -0.228 0.000 2.126 161 D HA -0.220 4.386 4.640 -0.056 0.000 0.190 161 D C 2.197 178.419 176.300 -0.130 0.000 1.001 161 D CA 2.108 56.012 54.000 -0.160 0.000 0.841 161 D CB -0.504 40.375 40.800 0.132 0.000 0.949 161 D HN 0.306 nan 8.370 nan 0.000 0.446 162 V N 0.673 120.559 119.914 -0.047 0.000 2.233 162 V HA -0.263 3.824 4.120 -0.056 0.000 0.247 162 V C 2.851 178.984 176.094 0.064 0.000 1.050 162 V CA 1.712 64.038 62.300 0.044 0.000 1.010 162 V CB -0.631 31.173 31.823 -0.031 0.000 0.637 162 V HN 0.292 nan 8.190 nan 0.000 0.444 163 L N -0.035 121.121 121.223 -0.112 0.000 2.042 163 L HA -0.245 4.062 4.340 -0.056 0.000 0.210 163 L C 2.400 179.277 176.870 0.011 0.000 1.076 163 L CA 2.150 56.964 54.840 -0.044 0.000 0.749 163 L CB -0.776 41.256 42.059 -0.045 0.000 0.893 163 L HN 0.418 nan 8.230 nan 0.000 0.432 164 D N 0.383 120.678 120.400 -0.176 0.000 2.084 164 D HA -0.186 4.421 4.640 -0.056 0.000 0.194 164 D C 2.310 178.584 176.300 -0.044 0.000 0.990 164 D CA 1.236 55.135 54.000 -0.169 0.000 0.826 164 D CB -0.095 40.413 40.800 -0.487 0.000 0.971 164 D HN 0.168 nan 8.370 nan 0.000 0.453 165 L N -0.639 120.534 121.223 -0.084 0.000 2.129 165 L HA -0.222 4.084 4.340 -0.056 0.000 0.212 165 L C 2.093 178.887 176.870 -0.127 0.000 1.087 165 L CA 1.359 56.132 54.840 -0.111 0.000 0.757 165 L CB -0.472 41.467 42.059 -0.201 0.000 0.896 165 L HN 0.270 nan 8.230 nan 0.000 0.434 166 H N -1.063 118.034 119.070 0.044 0.000 2.482 166 H HA -0.029 4.494 4.556 -0.056 0.000 0.286 166 H C 2.270 177.698 175.328 0.166 0.000 1.017 166 H CA 0.790 56.907 56.048 0.115 0.000 1.322 166 H CB 0.112 29.927 29.762 0.089 0.000 1.426 166 H HN 0.268 nan 8.280 nan 0.000 0.546 167 R N 0.880 121.510 120.500 0.218 0.000 2.148 167 R HA -0.030 4.276 4.340 -0.056 0.000 0.223 167 R C 1.463 177.870 176.300 0.178 0.000 1.088 167 R CA 1.326 57.538 56.100 0.188 0.000 0.985 167 R CB -0.413 29.983 30.300 0.161 0.000 0.880 167 R HN 0.308 nan 8.270 nan 0.000 0.451 168 I N 0.411 121.092 120.570 0.186 0.000 2.286 168 I HA -0.182 3.955 4.170 -0.056 0.000 0.245 168 I C 2.207 178.511 176.117 0.313 0.000 1.104 168 I CA 1.162 62.600 61.300 0.229 0.000 1.397 168 I CB -0.258 37.885 38.000 0.237 0.000 1.072 168 I HN 0.066 nan 8.210 nan 0.000 0.417 169 F N 1.524 121.513 119.950 0.064 0.000 2.163 169 F HA -0.089 4.405 4.527 -0.055 0.000 0.297 169 F C 1.278 177.072 175.800 -0.010 0.000 1.094 169 F CA 1.030 58.955 58.000 -0.125 0.000 1.290 169 F CB 0.346 39.081 39.000 -0.441 0.000 1.017 169 F HN -0.067 nan 8.300 nan 0.000 0.483 170 E N -0.383 119.930 120.200 0.188 0.000 2.761 170 E HA 0.285 4.602 4.350 -0.056 0.000 0.266 170 E C -2.216 174.472 176.600 0.146 0.000 1.097 170 E CA -2.510 53.963 56.400 0.121 0.000 0.773 170 E CB 1.054 30.878 29.700 0.207 0.000 1.453 170 E HN -0.072 nan 8.360 nan 0.000 0.388 171 P HA -0.222 nan 4.420 nan 0.000 0.217 171 P C 0.367 177.728 177.300 0.102 0.000 1.158 171 P CA 1.617 64.781 63.100 0.108 0.000 0.887 171 P CB 0.274 32.023 31.700 0.081 0.000 0.792 172 K N -0.884 119.565 120.400 0.083 0.000 2.486 172 K HA -0.048 4.239 4.320 -0.056 0.000 0.194 172 K C 2.059 178.710 176.600 0.086 0.000 1.033 172 K CA 0.917 57.245 56.287 0.068 0.000 1.004 172 K CB -0.789 31.736 32.500 0.042 0.000 0.798 172 K HN 0.357 nan 8.250 nan 0.000 0.495 173 C N -0.190 119.190 119.300 0.133 0.000 2.403 173 C HA -0.082 4.344 4.460 -0.056 0.000 0.277 173 C C 1.915 177.043 174.990 0.230 0.000 1.248 173 C CA 0.284 59.411 59.018 0.182 0.000 1.762 173 C CB -0.881 26.996 27.740 0.228 0.000 2.014 173 C HN 0.228 nan 8.230 nan 0.000 0.486 174 L N 1.342 122.692 121.223 0.211 0.000 2.446 174 L HA 0.124 4.431 4.340 -0.056 0.000 0.219 174 L C 2.056 179.003 176.870 0.128 0.000 1.116 174 L CA 1.358 56.358 54.840 0.268 0.000 0.844 174 L CB -1.013 41.187 42.059 0.235 0.000 0.970 174 L HN 0.254 nan 8.230 nan 0.000 0.457 175 D N 0.519 120.939 120.400 0.034 0.000 2.172 175 D HA -0.224 4.383 4.640 -0.056 0.000 0.196 175 D C 2.126 178.331 176.300 -0.158 0.000 0.999 175 D CA 1.570 55.548 54.000 -0.035 0.000 0.856 175 D CB -0.042 40.739 40.800 -0.031 0.000 0.934 175 D HN 0.330 nan 8.370 nan 0.000 0.453 176 A N -0.463 122.125 122.820 -0.387 0.000 2.167 176 A HA 0.035 4.321 4.320 -0.056 0.000 0.214 176 A C 0.209 177.274 177.584 -0.864 0.000 1.151 176 A CA 0.205 51.831 52.037 -0.686 0.000 0.735 176 A CB -0.268 18.183 19.000 -0.916 0.000 0.802 176 A HN 0.115 nan 8.150 nan 0.000 0.467 177 F N -0.146 119.832 119.950 0.045 0.000 2.451 177 F HA 0.331 4.825 4.527 -0.055 0.000 0.367 177 F C -1.651 174.179 175.800 0.051 0.000 1.100 177 F CA -2.693 55.336 58.000 0.048 0.000 1.171 177 F CB 1.100 40.138 39.000 0.063 0.000 1.405 177 F HN -0.016 nan 8.300 nan 0.000 0.482 178 P HA -0.222 nan 4.420 nan 0.000 0.215 178 P C 0.937 178.300 177.300 0.105 0.000 1.153 178 P CA 1.940 65.093 63.100 0.089 0.000 0.853 178 P CB 0.096 31.823 31.700 0.043 0.000 0.788 179 N N 0.130 118.894 118.700 0.107 0.000 2.289 179 N HA -0.117 4.590 4.740 -0.056 0.000 0.184 179 N C 1.986 177.560 175.510 0.107 0.000 1.016 179 N CA 0.675 53.766 53.050 0.069 0.000 0.872 179 N CB -0.956 37.549 38.487 0.030 0.000 0.973 179 N HN 0.152 nan 8.380 nan 0.000 0.433 180 L N 0.066 121.394 121.223 0.176 0.000 2.179 180 L HA 0.030 4.337 4.340 -0.056 0.000 0.208 180 L C 2.443 179.480 176.870 0.278 0.000 1.096 180 L CA 0.848 55.822 54.840 0.224 0.000 0.779 180 L CB -0.220 41.975 42.059 0.227 0.000 0.922 180 L HN 0.193 nan 8.230 nan 0.000 0.443 181 K N 0.016 120.544 120.400 0.214 0.000 2.062 181 K HA -0.138 4.149 4.320 -0.056 0.000 0.205 181 K C 1.627 178.318 176.600 0.151 0.000 1.051 181 K CA 1.243 57.640 56.287 0.183 0.000 0.941 181 K CB -0.020 32.560 32.500 0.133 0.000 0.719 181 K HN 0.200 nan 8.250 nan 0.000 0.440 182 D N 0.362 120.829 120.400 0.112 0.000 2.178 182 D HA -0.172 4.435 4.640 -0.056 0.000 0.201 182 D C 1.558 177.885 176.300 0.044 0.000 0.980 182 D CA 0.821 54.849 54.000 0.047 0.000 0.842 182 D CB -0.164 40.639 40.800 0.004 0.000 0.948 182 D HN 0.105 nan 8.370 nan 0.000 0.472 183 F N 1.433 121.372 119.950 -0.018 0.000 2.102 183 F HA -0.111 4.381 4.527 -0.059 0.000 0.298 183 F C 2.127 178.007 175.800 0.133 0.000 1.105 183 F CA 1.137 59.136 58.000 -0.002 0.000 1.239 183 F CB -0.275 38.754 39.000 0.048 0.000 0.991 183 F HN -0.150 nan 8.300 nan 0.000 0.474 184 I N -0.403 120.276 120.570 0.181 0.000 2.226 184 I HA -0.314 3.822 4.170 -0.056 0.000 0.245 184 I C 2.416 178.570 176.117 0.062 0.000 1.100 184 I CA 1.380 62.782 61.300 0.170 0.000 1.374 184 I CB -0.789 37.411 38.000 0.332 0.000 1.057 184 I HN 0.134 nan 8.210 nan 0.000 0.413 185 S N 0.467 116.192 115.700 0.042 0.000 2.348 185 S HA -0.222 4.215 4.470 -0.056 0.000 0.221 185 S C 2.073 176.642 174.600 -0.052 0.000 1.033 185 S CA 1.387 59.591 58.200 0.006 0.000 1.010 185 S CB -0.391 62.812 63.200 0.006 0.000 0.891 185 S HN 0.360 nan 8.310 nan 0.000 0.442 186 R N -0.014 120.423 120.500 -0.104 0.000 2.105 186 R HA -0.123 4.183 4.340 -0.056 0.000 0.239 186 R C 2.077 178.331 176.300 -0.077 0.000 1.135 186 R CA 1.492 57.504 56.100 -0.146 0.000 0.967 186 R CB -0.368 29.739 30.300 -0.321 0.000 0.861 186 R HN 0.434 nan 8.270 nan 0.000 0.442 187 F N 1.243 120.999 119.950 -0.324 0.000 2.098 187 F HA -0.037 4.455 4.527 -0.059 0.000 0.294 187 F C 1.704 177.287 175.800 -0.361 0.000 1.107 187 F CA 1.538 59.301 58.000 -0.395 0.000 1.234 187 F CB 0.033 38.554 39.000 -0.798 0.000 1.002 187 F HN 0.027 nan 8.300 nan 0.000 0.472 188 E N -0.338 119.760 120.200 -0.170 0.000 2.409 188 E HA -0.066 4.251 4.350 -0.056 0.000 0.198 188 E C 2.194 178.694 176.600 -0.168 0.000 1.024 188 E CA 0.568 56.859 56.400 -0.181 0.000 0.861 188 E CB -0.388 29.296 29.700 -0.026 0.000 0.788 188 E HN 0.578 nan 8.360 nan 0.000 0.521 189 G N 0.836 109.551 108.800 -0.142 0.000 2.623 189 G HA2 -0.027 3.899 3.960 -0.056 0.000 0.214 189 G HA3 -0.027 3.899 3.960 -0.056 0.000 0.214 189 G C 0.663 175.503 174.900 -0.100 0.000 1.138 189 G CA -0.239 44.803 45.100 -0.096 0.000 0.794 189 G HN 0.045 nan 8.290 nan 0.000 0.535 190 L N 0.981 122.107 121.223 -0.162 0.000 2.490 190 L HA 0.073 4.380 4.340 -0.056 0.000 0.274 190 L C 1.749 178.560 176.870 -0.098 0.000 1.201 190 L CA -0.262 54.511 54.840 -0.113 0.000 0.869 190 L CB 0.858 42.806 42.059 -0.184 0.000 1.123 190 L HN 0.276 nan 8.230 nan 0.000 0.484 191 E N 3.139 123.305 120.200 -0.057 0.000 2.035 191 E HA -0.267 4.049 4.350 -0.056 0.000 0.204 191 E C 1.639 178.203 176.600 -0.060 0.000 1.025 191 E CA 2.062 58.427 56.400 -0.059 0.000 0.835 191 E CB 0.149 29.815 29.700 -0.057 0.000 0.764 191 E HN 0.569 nan 8.360 nan 0.000 0.457 192 K N -0.139 120.220 120.400 -0.068 0.000 2.211 192 K HA -0.104 4.182 4.320 -0.056 0.000 0.203 192 K C 2.133 178.731 176.600 -0.003 0.000 1.050 192 K CA 0.682 56.942 56.287 -0.044 0.000 0.945 192 K CB 0.042 32.485 32.500 -0.095 0.000 0.732 192 K HN 0.260 nan 8.250 nan 0.000 0.451 193 I N 0.546 121.080 120.570 -0.060 0.000 2.233 193 I HA -0.194 3.943 4.170 -0.056 0.000 0.243 193 I C 2.512 178.578 176.117 -0.086 0.000 1.093 193 I CA 1.158 62.392 61.300 -0.110 0.000 1.380 193 I CB -1.154 36.583 38.000 -0.438 0.000 1.067 193 I HN 0.096 nan 8.210 nan 0.000 0.413 194 S N 0.829 116.459 115.700 -0.116 0.000 2.353 194 S HA -0.174 4.263 4.470 -0.056 0.000 0.222 194 S C 2.282 176.829 174.600 -0.087 0.000 1.035 194 S CA 1.695 59.828 58.200 -0.111 0.000 1.025 194 S CB -0.230 62.916 63.200 -0.089 0.000 0.902 194 S HN 0.460 nan 8.310 nan 0.000 0.440 195 A N 0.307 123.103 122.820 -0.040 0.000 1.892 195 A HA -0.147 4.140 4.320 -0.056 0.000 0.218 195 A C 2.086 179.678 177.584 0.013 0.000 1.188 195 A CA 2.035 54.065 52.037 -0.012 0.000 0.631 195 A CB -1.371 17.634 19.000 0.008 0.000 0.822 195 A HN 0.795 nan 8.150 nan 0.000 0.447 196 Y N 0.006 120.261 120.300 -0.074 0.000 2.224 196 Y HA -0.142 4.377 4.550 -0.051 0.000 0.289 196 Y C 2.227 178.049 175.900 -0.131 0.000 1.146 196 Y CA 1.946 60.022 58.100 -0.040 0.000 1.182 196 Y CB -0.348 38.117 38.460 0.008 0.000 0.983 196 Y HN 0.289 nan 8.280 nan 0.000 0.524 197 M N -0.235 119.105 119.600 -0.433 0.000 2.374 197 M HA -0.179 4.267 4.480 -0.056 0.000 0.264 197 M C 1.550 177.521 176.300 -0.549 0.000 1.067 197 M CA 1.639 56.361 55.300 -0.964 0.000 1.103 197 M CB -0.090 32.042 32.600 -0.779 0.000 1.402 197 M HN 0.136 nan 8.290 nan 0.000 0.444 198 K N -0.285 119.956 120.400 -0.265 0.000 2.367 198 K HA 0.071 4.357 4.320 -0.056 0.000 0.194 198 K C 0.907 177.465 176.600 -0.070 0.000 1.027 198 K CA 0.011 56.224 56.287 -0.124 0.000 1.075 198 K CB 0.329 32.782 32.500 -0.079 0.000 0.845 198 K HN 0.291 nan 8.250 nan 0.000 0.529 199 S N 0.002 115.647 115.700 -0.092 0.000 2.661 199 S HA 0.048 4.484 4.470 -0.056 0.000 0.265 199 S C 1.323 175.920 174.600 -0.006 0.000 1.225 199 S CA -0.268 57.914 58.200 -0.030 0.000 0.986 199 S CB 1.437 64.645 63.200 0.013 0.000 1.008 199 S HN 0.152 nan 8.310 nan 0.000 0.565 200 S N 0.156 115.868 115.700 0.021 0.000 2.489 200 S HA 0.010 4.447 4.470 -0.056 0.000 0.228 200 S C 1.616 176.245 174.600 0.048 0.000 0.995 200 S CA -0.036 58.185 58.200 0.034 0.000 0.934 200 S CB -0.480 62.737 63.200 0.030 0.000 0.771 200 S HN 0.721 nan 8.310 nan 0.000 0.522 201 R N -0.010 120.527 120.500 0.062 0.000 2.115 201 R HA 0.165 4.472 4.340 -0.056 0.000 0.226 201 R C 0.181 176.542 176.300 0.103 0.000 1.100 201 R CA 0.322 56.504 56.100 0.137 0.000 0.980 201 R CB -0.422 30.068 30.300 0.317 0.000 0.875 201 R HN 0.454 nan 8.270 nan 0.000 0.445 202 F N 2.097 121.845 119.950 -0.338 0.000 2.569 202 F HA -0.024 4.469 4.527 -0.057 0.000 0.395 202 F C 0.061 175.836 175.800 -0.042 0.000 1.028 202 F CA -0.363 57.412 58.000 -0.376 0.000 1.158 202 F CB 0.319 39.057 39.000 -0.437 0.000 1.023 202 F HN -0.137 nan 8.300 nan 0.000 0.547 203 L N 10.796 131.820 121.223 -0.332 0.000 2.502 203 L HA 0.452 4.759 4.340 -0.056 0.000 0.247 203 L C -1.899 174.742 176.870 -0.382 0.000 1.180 203 L CA -1.567 53.107 54.840 -0.277 0.000 0.956 203 L CB 0.709 42.765 42.059 -0.006 0.000 1.282 203 L HN 0.382 nan 8.230 nan 0.000 0.470 204 P HA -0.015 nan 4.420 nan 0.000 0.229 204 P C -0.115 176.993 177.300 -0.321 0.000 1.160 204 P CA 0.685 63.469 63.100 -0.526 0.000 0.777 204 P CB 0.468 31.848 31.700 -0.533 0.000 0.814 205 R N -0.912 119.438 120.500 -0.251 0.000 2.739 205 R HA 0.509 4.815 4.340 -0.056 0.000 0.271 205 R C -2.878 173.339 176.300 -0.139 0.000 1.010 205 R CA -2.273 53.707 56.100 -0.199 0.000 0.897 205 R CB 0.814 30.998 30.300 -0.194 0.000 1.236 205 R HN -0.182 nan 8.270 nan 0.000 0.466 206 P HA -0.008 nan 4.420 nan 0.000 0.268 206 P C 0.550 177.734 177.300 -0.193 0.000 1.205 206 P CA -0.203 62.798 63.100 -0.164 0.000 0.771 206 P CB 0.705 32.333 31.700 -0.120 0.000 0.858 207 V N 1.983 121.715 119.914 -0.303 0.000 2.307 207 V HA -0.151 3.936 4.120 -0.056 0.000 0.245 207 V C 0.866 176.629 176.094 -0.551 0.000 1.045 207 V CA 1.846 63.864 62.300 -0.471 0.000 1.024 207 V CB -0.748 30.723 31.823 -0.587 0.000 0.651 207 V HN 0.422 nan 8.190 nan 0.000 0.449 208 F N -1.022 118.883 119.950 -0.075 0.000 2.746 208 F HA 0.567 5.060 4.527 -0.056 0.000 0.378 208 F C 0.838 176.577 175.800 -0.101 0.000 1.165 208 F CA -0.620 57.354 58.000 -0.044 0.000 1.089 208 F CB 0.780 39.677 39.000 -0.173 0.000 1.439 208 F HN -0.076 nan 8.300 nan 0.000 0.516 209 S N 0.014 115.809 115.700 0.159 0.000 2.661 209 S HA 0.253 4.690 4.470 -0.056 0.000 0.265 209 S C 0.730 175.240 174.600 -0.149 0.000 1.225 209 S CA -0.459 57.689 58.200 -0.086 0.000 0.986 209 S CB 0.719 63.775 63.200 -0.239 0.000 1.008 209 S HN 0.595 nan 8.310 nan 0.000 0.565 210 K N 0.037 120.319 120.400 -0.197 0.000 2.283 210 K HA 0.038 4.325 4.320 -0.056 0.000 0.202 210 K C 1.911 178.357 176.600 -0.256 0.000 1.048 210 K CA 1.273 57.480 56.287 -0.134 0.000 0.948 210 K CB -0.435 32.092 32.500 0.045 0.000 0.742 210 K HN 0.602 nan 8.250 nan 0.000 0.458 211 M N 0.893 120.180 119.600 -0.522 0.000 2.549 211 M HA -0.004 4.442 4.480 -0.056 0.000 0.260 211 M C 0.866 176.993 176.300 -0.289 0.000 1.076 211 M CA 0.204 55.163 55.300 -0.568 0.000 1.090 211 M CB -0.219 32.102 32.600 -0.464 0.000 1.418 211 M HN 0.019 nan 8.290 nan 0.000 0.486 212 A N 0.413 122.960 122.820 -0.456 0.000 2.386 212 A HA 0.282 4.568 4.320 -0.056 0.000 0.248 212 A C 1.205 178.559 177.584 -0.383 0.000 1.082 212 A CA -0.464 51.144 52.037 -0.714 0.000 0.789 212 A CB 0.510 18.999 19.000 -0.851 0.000 1.025 212 A HN 0.100 nan 8.150 nan 0.000 0.490 213 V N -0.253 119.429 119.914 -0.387 0.000 2.825 213 V HA 0.035 4.122 4.120 -0.056 0.000 0.246 213 V C 0.436 176.325 176.094 -0.342 0.000 1.068 213 V CA 0.994 63.128 62.300 -0.276 0.000 1.088 213 V CB -0.625 31.074 31.823 -0.206 0.000 0.733 213 V HN 0.804 nan 8.190 nan 0.000 0.468 214 W N -0.738 120.175 121.300 -0.645 0.000 2.819 214 W HA 0.581 5.207 4.660 -0.057 0.000 0.337 214 W C 0.887 177.274 176.519 -0.220 0.000 1.077 214 W CA 0.060 57.090 57.345 -0.524 0.000 1.226 214 W CB 1.703 30.657 29.460 -0.843 0.000 1.419 214 W HN 0.199 nan 8.180 nan 0.000 0.502 215 G N 3.361 111.501 108.800 -1.099 0.000 2.203 215 G HA2 -0.488 3.438 3.960 -0.056 0.000 0.263 215 G HA3 -0.488 3.438 3.960 -0.056 0.000 0.263 215 G C 0.678 175.352 174.900 -0.376 0.000 1.012 215 G CA 0.989 45.539 45.100 -0.917 0.000 0.749 215 G HN 0.913 nan 8.290 nan 0.000 0.512 216 N N -1.047 117.459 118.700 -0.324 0.000 2.396 216 N HA 0.140 4.847 4.740 -0.056 0.000 0.180 216 N C 1.068 176.466 175.510 -0.187 0.000 1.028 216 N CA 1.224 54.145 53.050 -0.215 0.000 0.893 216 N CB 0.134 38.498 38.487 -0.206 0.000 0.967 216 N HN 0.513 nan 8.380 nan 0.000 0.440 217 K N 0.000 120.260 120.400 -0.233 0.000 2.780 217 K HA 0.000 4.287 4.320 -0.056 0.000 0.191 217 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 217 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543