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 1kdt_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIAPVITIDG PSGAGKGTLC KAMAEALQWH LLDSGAIYRV LALAALHHHV DATA SEQUENCE DVASEDALVP LASHLDVRFV STNGNLEVIL EGEDVSGEIR TQEVANAASQ DATA SEQUENCE VAAFPRVREA LLRRQRAFRE LPGLIADGRD MGTVVFPDAP VKIFLDASSE DATA SEQUENCE ERAHRRMLQL QEKGFSVNFE RLLAEIKERD DRDRNRAVAP LVPAADALVL DATA SEQUENCE DSTTLSIEQV IEKALQYARQ KLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.567 177.584 -0.028 0.000 1.274 3 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 3 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 4 I N 1.143 121.696 120.570 -0.028 0.000 3.211 4 I HA 0.606 4.774 4.170 -0.004 0.000 0.297 4 I C 1.006 177.077 176.117 -0.077 0.000 1.095 4 I CA 0.486 61.760 61.300 -0.042 0.000 1.239 4 I CB 1.119 39.105 38.000 -0.022 0.000 1.455 4 I HN 0.772 nan 8.210 nan 0.000 0.630 5 A N 5.831 128.582 122.820 -0.115 0.000 2.445 5 A HA 0.433 4.751 4.320 -0.004 0.000 0.242 5 A C -2.313 175.131 177.584 -0.235 0.000 1.075 5 A CA -0.980 50.939 52.037 -0.196 0.000 0.777 5 A CB -0.939 17.919 19.000 -0.236 0.000 1.013 5 A HN 0.568 nan 8.150 nan 0.000 0.493 6 P HA 0.365 nan 4.420 nan 0.000 0.275 6 P C -0.879 176.217 177.300 -0.340 0.000 1.228 6 P CA -0.086 62.870 63.100 -0.241 0.000 0.786 6 P CB 1.131 32.745 31.700 -0.144 0.000 0.927 7 V N 3.914 123.731 119.914 -0.162 0.000 2.709 7 V HA 0.402 4.520 4.120 -0.004 0.000 0.308 7 V C 0.174 176.287 176.094 0.031 0.000 1.062 7 V CA -0.621 61.576 62.300 -0.172 0.000 0.901 7 V CB 2.138 33.706 31.823 -0.425 0.000 1.003 7 V HN 0.406 nan 8.190 nan 0.000 0.425 8 I N 3.926 124.568 120.570 0.121 0.000 2.382 8 I HA 0.397 4.565 4.170 -0.004 0.000 0.285 8 I C 0.236 176.414 176.117 0.101 0.000 1.007 8 I CA -0.274 61.115 61.300 0.148 0.000 1.142 8 I CB 2.159 40.276 38.000 0.195 0.000 1.289 8 I HN 0.747 nan 8.210 nan 0.000 0.453 9 T N 4.739 119.361 114.554 0.113 0.000 2.837 9 T HA 0.709 5.057 4.350 -0.004 0.000 0.285 9 T C -0.410 174.356 174.700 0.110 0.000 0.984 9 T CA -0.550 61.627 62.100 0.128 0.000 1.049 9 T CB 1.433 70.409 68.868 0.181 0.000 0.947 9 T HN 0.339 nan 8.240 nan 0.000 0.472 10 I N 3.072 123.687 120.570 0.075 0.000 2.448 10 I HA 0.368 4.536 4.170 -0.004 0.000 0.281 10 I C -0.619 175.490 176.117 -0.014 0.000 1.027 10 I CA -0.753 60.565 61.300 0.029 0.000 1.111 10 I CB 1.357 39.360 38.000 0.004 0.000 1.236 10 I HN 0.658 nan 8.210 nan 0.000 0.452 11 D N 4.593 124.967 120.400 -0.043 0.000 2.350 11 D HA 0.822 5.459 4.640 -0.004 0.000 0.238 11 D C -0.030 175.925 176.300 -0.575 0.000 0.989 11 D CA -0.125 53.796 54.000 -0.131 0.000 0.921 11 D CB 2.772 43.638 40.800 0.110 0.000 1.297 11 D HN 0.724 nan 8.370 nan 0.000 0.490 12 G N 0.649 109.096 108.800 -0.589 0.000 2.350 12 G HA2 0.153 4.110 3.960 -0.004 0.000 0.305 12 G HA3 0.153 4.110 3.960 -0.004 0.000 0.305 12 G C -3.186 171.508 174.900 -0.344 0.000 1.479 12 G CA -0.952 43.641 45.100 -0.844 0.000 0.949 12 G HN 0.229 nan 8.290 nan 0.000 0.651 13 P HA 0.272 nan 4.420 nan 0.000 0.271 13 P C 0.327 177.558 177.300 -0.115 0.000 1.244 13 P CA 0.073 63.101 63.100 -0.119 0.000 0.793 13 P CB 0.582 32.242 31.700 -0.066 0.000 0.984 14 S N -0.540 115.109 115.700 -0.085 0.000 2.562 14 S HA 0.387 4.855 4.470 -0.004 0.000 0.281 14 S C 1.459 176.024 174.600 -0.057 0.000 1.333 14 S CA 0.897 59.054 58.200 -0.071 0.000 1.052 14 S CB -0.274 62.889 63.200 -0.062 0.000 0.884 14 S HN 0.931 nan 8.310 nan 0.000 0.506 15 G N 1.440 110.211 108.800 -0.050 0.000 2.176 15 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.253 15 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.253 15 G C 0.794 175.670 174.900 -0.039 0.000 0.979 15 G CA 0.302 45.383 45.100 -0.032 0.000 0.641 15 G HN 1.016 nan 8.290 nan 0.000 0.530 16 A N -0.076 122.704 122.820 -0.066 0.000 2.167 16 A HA 0.537 4.855 4.320 -0.004 0.000 0.214 16 A C 2.527 180.070 177.584 -0.068 0.000 1.151 16 A CA 2.108 54.098 52.037 -0.077 0.000 0.735 16 A CB -0.394 18.526 19.000 -0.134 0.000 0.802 16 A HN 2.484 nan 8.150 nan 0.000 0.467 17 G N -0.791 107.973 108.800 -0.060 0.000 2.138 17 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.193 17 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.193 17 G C 0.781 175.649 174.900 -0.053 0.000 0.998 17 G CA 0.494 45.565 45.100 -0.048 0.000 0.668 17 G HN 0.467 nan 8.290 nan 0.000 0.516 18 K N 0.155 120.514 120.400 -0.068 0.000 2.026 18 K HA -0.025 4.293 4.320 -0.004 0.000 0.208 18 K C 2.792 179.367 176.600 -0.043 0.000 1.048 18 K CA 1.406 57.654 56.287 -0.065 0.000 0.929 18 K CB -0.344 32.107 32.500 -0.082 0.000 0.713 18 K HN 0.401 nan 8.250 nan 0.000 0.439 19 G N 1.473 110.251 108.800 -0.037 0.000 2.459 19 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.217 19 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.217 19 G C 1.723 176.612 174.900 -0.018 0.000 1.183 19 G CA 1.897 46.982 45.100 -0.025 0.000 0.776 19 G HN 0.465 nan 8.290 nan 0.000 0.552 20 T N -0.619 113.924 114.554 -0.018 0.000 2.788 20 T HA 0.018 4.366 4.350 -0.004 0.000 0.268 20 T C 2.342 177.032 174.700 -0.017 0.000 1.044 20 T CA 1.150 63.241 62.100 -0.015 0.000 1.139 20 T CB -0.258 68.601 68.868 -0.015 0.000 0.867 20 T HN 0.143 nan 8.240 nan 0.000 0.454 21 L N 0.296 121.505 121.223 -0.022 0.000 2.017 21 L HA -0.070 4.268 4.340 -0.004 0.000 0.208 21 L C 2.765 179.623 176.870 -0.019 0.000 1.073 21 L CA 1.728 56.555 54.840 -0.023 0.000 0.745 21 L CB -0.809 41.234 42.059 -0.026 0.000 0.894 21 L HN 0.430 nan 8.230 nan 0.000 0.432 22 C N 0.428 119.719 119.300 -0.016 0.000 2.413 22 C HA -0.179 4.278 4.460 -0.004 0.000 0.277 22 C C 3.231 178.219 174.990 -0.003 0.000 1.265 22 C CA 1.442 60.456 59.018 -0.007 0.000 1.752 22 C CB -1.235 26.499 27.740 -0.010 0.000 1.998 22 C HN 0.627 nan 8.230 nan 0.000 0.489 23 K N 0.474 120.871 120.400 -0.005 0.000 2.057 23 K HA 0.094 4.412 4.320 -0.004 0.000 0.206 23 K C 2.110 178.705 176.600 -0.008 0.000 1.050 23 K CA 1.750 58.038 56.287 0.001 0.000 0.935 23 K CB -1.056 31.446 32.500 0.003 0.000 0.715 23 K HN 0.592 nan 8.250 nan 0.000 0.439 24 A N 0.774 123.584 122.820 -0.017 0.000 1.898 24 A HA -0.028 4.290 4.320 -0.004 0.000 0.216 24 A C 2.539 180.095 177.584 -0.047 0.000 1.181 24 A CA 1.866 53.886 52.037 -0.028 0.000 0.620 24 A CB -0.341 18.642 19.000 -0.028 0.000 0.819 24 A HN 0.544 nan 8.150 nan 0.000 0.442 25 M N -0.643 118.927 119.600 -0.051 0.000 2.175 25 M HA -0.086 4.391 4.480 -0.004 0.000 0.264 25 M C 2.521 178.758 176.300 -0.104 0.000 1.063 25 M CA 1.225 56.470 55.300 -0.091 0.000 1.119 25 M CB -0.414 32.140 32.600 -0.076 0.000 1.377 25 M HN 0.481 nan 8.290 nan 0.000 0.415 26 A N 0.221 123.023 122.820 -0.031 0.000 1.902 26 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 26 A C 2.005 179.577 177.584 -0.020 0.000 1.181 26 A CA 1.951 53.998 52.037 0.017 0.000 0.623 26 A CB -0.704 18.329 19.000 0.056 0.000 0.818 26 A HN 0.553 nan 8.150 nan 0.000 0.443 27 E N -0.261 119.921 120.200 -0.030 0.000 2.047 27 E HA -0.074 4.273 4.350 -0.004 0.000 0.191 27 E C 2.198 178.759 176.600 -0.066 0.000 0.987 27 E CA 0.906 57.286 56.400 -0.034 0.000 0.799 27 E CB -0.259 29.427 29.700 -0.023 0.000 0.752 27 E HN 0.507 nan 8.360 nan 0.000 0.449 28 A N 0.603 123.368 122.820 -0.092 0.000 1.908 28 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 28 A C 1.965 179.443 177.584 -0.177 0.000 1.181 28 A CA 1.288 53.254 52.037 -0.119 0.000 0.627 28 A CB -0.352 18.573 19.000 -0.125 0.000 0.818 28 A HN 0.285 nan 8.150 nan 0.000 0.445 29 L N -1.491 119.567 121.223 -0.275 0.000 2.477 29 L HA 0.121 4.458 4.340 -0.004 0.000 0.220 29 L C 0.673 177.392 176.870 -0.252 0.000 1.106 29 L CA 1.020 55.585 54.840 -0.459 0.000 0.851 29 L CB -0.722 40.693 42.059 -1.074 0.000 0.994 29 L HN 0.566 nan 8.230 nan 0.000 0.462 30 Q N -1.757 117.987 119.800 -0.094 0.000 2.470 30 Q HA -0.230 4.107 4.340 -0.004 0.000 0.290 30 Q C -1.015 175.096 176.000 0.184 0.000 1.353 30 Q CA 0.300 56.118 55.803 0.025 0.000 0.787 30 Q CB -1.591 27.160 28.738 0.022 0.000 1.158 30 Q HN 0.286 nan 8.270 nan 0.000 0.426 31 W N -0.289 120.921 121.300 -0.149 0.000 2.703 31 W HA 0.479 5.137 4.660 -0.004 0.000 0.359 31 W C 0.944 177.325 176.519 -0.231 0.000 1.168 31 W CA -0.872 56.350 57.345 -0.204 0.000 1.177 31 W CB 0.371 29.773 29.460 -0.096 0.000 1.434 31 W HN 0.170 nan 8.180 nan 0.000 0.618 32 H N 0.417 119.593 119.070 0.176 0.000 2.547 32 H HA 0.521 5.075 4.556 -0.004 0.000 0.362 32 H C -0.401 174.998 175.328 0.118 0.000 1.181 32 H CA -0.386 55.725 56.048 0.104 0.000 1.376 32 H CB 1.097 30.882 29.762 0.039 0.000 1.488 32 H HN 0.217 nan 8.280 nan 0.000 0.583 33 L N 2.260 123.616 121.223 0.222 0.000 2.388 33 L HA 0.448 4.785 4.340 -0.004 0.000 0.264 33 L C -1.765 175.118 176.870 0.021 0.000 0.998 33 L CA -0.990 53.913 54.840 0.104 0.000 0.817 33 L CB 1.717 43.811 42.059 0.059 0.000 1.338 33 L HN 0.477 nan 8.230 nan 0.000 0.414 34 L N 4.288 125.442 121.223 -0.116 0.000 2.406 34 L HA 0.430 4.767 4.340 -0.004 0.000 0.270 34 L C -1.610 175.035 176.870 -0.373 0.000 0.982 34 L CA -0.266 54.317 54.840 -0.428 0.000 0.843 34 L CB 1.594 43.346 42.059 -0.513 0.000 1.225 34 L HN 0.698 nan 8.230 nan 0.000 0.412 35 D N 2.660 122.780 120.400 -0.466 0.000 2.468 35 D HA 0.134 4.772 4.640 -0.004 0.000 0.218 35 D C 1.318 177.465 176.300 -0.255 0.000 1.155 35 D CA 0.142 53.984 54.000 -0.264 0.000 0.924 35 D CB 1.232 41.924 40.800 -0.180 0.000 1.029 35 D HN 0.624 nan 8.370 nan 0.000 0.515 36 S N 1.706 117.309 115.700 -0.160 0.000 2.402 36 S HA -0.087 4.380 4.470 -0.004 0.000 0.229 36 S C 2.097 176.784 174.600 0.145 0.000 1.021 36 S CA 0.818 58.990 58.200 -0.046 0.000 0.974 36 S CB -0.360 62.860 63.200 0.034 0.000 0.800 36 S HN 0.413 nan 8.310 nan 0.000 0.484 37 G N 1.465 110.326 108.800 0.102 0.000 2.432 37 G HA2 0.050 4.008 3.960 -0.004 0.000 0.219 37 G HA3 0.050 4.008 3.960 -0.004 0.000 0.219 37 G C 1.636 176.642 174.900 0.176 0.000 1.135 37 G CA 0.732 45.917 45.100 0.141 0.000 0.767 37 G HN 0.793 nan 8.290 nan 0.000 0.550 38 A N 0.664 123.577 122.820 0.155 0.000 1.972 38 A HA 0.075 4.392 4.320 -0.004 0.000 0.219 38 A C 2.353 180.090 177.584 0.255 0.000 1.169 38 A CA 1.107 53.284 52.037 0.233 0.000 0.635 38 A CB -0.279 18.965 19.000 0.407 0.000 0.810 38 A HN 0.401 nan 8.150 nan 0.000 0.446 39 I N -2.151 118.564 120.570 0.241 0.000 2.315 39 I HA -0.241 3.927 4.170 -0.004 0.000 0.248 39 I C 2.241 178.365 176.117 0.011 0.000 1.117 39 I CA 1.256 62.635 61.300 0.132 0.000 1.404 39 I CB -0.383 37.635 38.000 0.030 0.000 1.071 39 I HN 0.379 nan 8.210 nan 0.000 0.419 40 Y N 0.807 121.138 120.300 0.052 0.000 2.314 40 Y HA -0.127 4.420 4.550 -0.004 0.000 0.293 40 Y C 2.706 178.621 175.900 0.024 0.000 1.129 40 Y CA 1.115 59.234 58.100 0.033 0.000 1.201 40 Y CB -0.323 38.145 38.460 0.014 0.000 0.999 40 Y HN -0.019 nan 8.280 nan 0.000 0.541 41 R N -0.705 119.897 120.500 0.170 0.000 2.075 41 R HA -0.114 4.223 4.340 -0.004 0.000 0.232 41 R C 2.157 178.477 176.300 0.033 0.000 1.126 41 R CA 1.435 57.586 56.100 0.084 0.000 0.963 41 R CB -0.628 29.712 30.300 0.066 0.000 0.858 41 R HN 0.149 nan 8.270 nan 0.000 0.435 42 V N 1.336 121.268 119.914 0.030 0.000 2.407 42 V HA -0.216 3.901 4.120 -0.004 0.000 0.248 42 V C 2.126 178.205 176.094 -0.026 0.000 1.055 42 V CA 1.420 63.707 62.300 -0.021 0.000 1.049 42 V CB -0.407 31.399 31.823 -0.029 0.000 0.662 42 V HN 0.257 nan 8.190 nan 0.000 0.455 43 L N 0.973 122.196 121.223 0.000 0.000 2.046 43 L HA -0.076 4.261 4.340 -0.004 0.000 0.208 43 L C 2.429 179.310 176.870 0.019 0.000 1.077 43 L CA 2.402 57.247 54.840 0.008 0.000 0.747 43 L CB -0.879 41.179 42.059 -0.002 0.000 0.896 43 L HN 0.204 nan 8.230 nan 0.000 0.432 44 A N -0.642 122.195 122.820 0.029 0.000 1.898 44 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 44 A C 2.228 179.786 177.584 -0.042 0.000 1.181 44 A CA 1.821 53.871 52.037 0.022 0.000 0.620 44 A CB -1.005 18.017 19.000 0.036 0.000 0.819 44 A HN 0.498 nan 8.150 nan 0.000 0.442 45 L N -0.281 120.881 121.223 -0.101 0.000 2.093 45 L HA -0.001 4.336 4.340 -0.004 0.000 0.208 45 L C 2.581 179.250 176.870 -0.335 0.000 1.085 45 L CA 2.093 56.785 54.840 -0.247 0.000 0.755 45 L CB -0.751 41.148 42.059 -0.266 0.000 0.904 45 L HN 0.322 nan 8.230 nan 0.000 0.435 46 A N -0.351 122.345 122.820 -0.206 0.000 1.902 46 A HA -0.078 4.240 4.320 -0.004 0.000 0.217 46 A C 2.465 179.969 177.584 -0.133 0.000 1.181 46 A CA 1.755 53.659 52.037 -0.221 0.000 0.623 46 A CB -1.161 17.815 19.000 -0.040 0.000 0.818 46 A HN 0.574 nan 8.150 nan 0.000 0.443 47 A N -0.148 122.669 122.820 -0.006 0.000 1.877 47 A HA -0.051 4.267 4.320 -0.004 0.000 0.216 47 A C 2.168 179.801 177.584 0.083 0.000 1.186 47 A CA 1.510 53.593 52.037 0.076 0.000 0.620 47 A CB -0.654 18.393 19.000 0.078 0.000 0.822 47 A HN 0.475 nan 8.150 nan 0.000 0.443 48 L N -1.486 119.752 121.223 0.026 0.000 2.042 48 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 48 L C 2.542 179.551 176.870 0.232 0.000 1.076 48 L CA 1.740 56.628 54.840 0.080 0.000 0.749 48 L CB -0.754 41.319 42.059 0.023 0.000 0.893 48 L HN 0.552 nan 8.230 nan 0.000 0.432 49 H N -1.853 117.207 119.070 -0.017 0.000 2.436 49 H HA -0.065 4.488 4.556 -0.004 0.000 0.294 49 H C 1.393 176.732 175.328 0.017 0.000 1.048 49 H CA 0.759 56.786 56.048 -0.036 0.000 1.353 49 H CB 0.196 29.837 29.762 -0.203 0.000 1.414 49 H HN 0.485 nan 8.280 nan 0.000 0.536 50 H N -0.420 118.780 119.070 0.217 0.000 2.533 50 H HA -0.003 4.551 4.556 -0.004 0.000 0.271 50 H C -0.122 175.306 175.328 0.166 0.000 1.000 50 H CA -0.315 55.791 56.048 0.097 0.000 1.149 50 H CB 0.297 30.098 29.762 0.066 0.000 1.375 50 H HN 0.339 nan 8.280 nan 0.000 0.582 51 H N -1.230 117.927 119.070 0.146 0.000 2.791 51 H HA -0.134 4.420 4.556 -0.004 0.000 0.302 51 H C -0.655 174.722 175.328 0.082 0.000 1.198 51 H CA 0.204 56.308 56.048 0.093 0.000 1.145 51 H CB -2.312 27.494 29.762 0.073 0.000 1.385 51 H HN 0.127 nan 8.280 nan 0.000 0.409 52 V N 0.858 120.892 119.914 0.199 0.000 2.432 52 V HA 0.073 4.191 4.120 -0.004 0.000 0.275 52 V C 1.012 177.158 176.094 0.087 0.000 1.043 52 V CA -0.735 61.642 62.300 0.127 0.000 0.925 52 V CB 1.602 33.502 31.823 0.128 0.000 0.985 52 V HN 0.323 nan 8.190 nan 0.000 0.466 53 D N 3.956 124.391 120.400 0.058 0.000 2.368 53 D HA -0.047 4.590 4.640 -0.004 0.000 0.268 53 D C 0.923 177.255 176.300 0.054 0.000 1.298 53 D CA 0.456 54.481 54.000 0.042 0.000 0.938 53 D CB 1.414 42.226 40.800 0.021 0.000 1.101 53 D HN 0.341 nan 8.370 nan 0.000 0.509 54 V N 4.161 124.123 119.914 0.080 0.000 2.867 54 V HA -0.178 3.939 4.120 -0.004 0.000 0.260 54 V C 1.761 177.981 176.094 0.210 0.000 1.099 54 V CA 2.230 64.607 62.300 0.129 0.000 1.122 54 V CB -0.301 31.585 31.823 0.106 0.000 0.708 54 V HN 0.663 nan 8.190 nan 0.000 0.490 55 A N -1.133 121.778 122.820 0.152 0.000 2.308 55 A HA 0.315 4.633 4.320 -0.004 0.000 0.217 55 A C 1.310 178.938 177.584 0.073 0.000 1.216 55 A CA 0.720 52.886 52.037 0.215 0.000 0.864 55 A CB -0.028 19.054 19.000 0.137 0.000 0.902 55 A HN 0.487 nan 8.150 nan 0.000 0.499 56 S N -0.152 115.491 115.700 -0.096 0.000 2.448 56 S HA 0.276 4.743 4.470 -0.004 0.000 0.320 56 S C 0.705 174.982 174.600 -0.538 0.000 1.071 56 S CA -0.380 57.660 58.200 -0.267 0.000 1.113 56 S CB 0.974 64.099 63.200 -0.124 0.000 0.972 56 S HN 0.495 nan 8.310 nan 0.000 0.465 57 E N 3.498 123.125 120.200 -0.955 0.000 2.110 57 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 57 E C 0.718 177.107 176.600 -0.352 0.000 0.988 57 E CA 1.477 57.322 56.400 -0.925 0.000 0.804 57 E CB 0.055 29.252 29.700 -0.838 0.000 0.745 57 E HN 0.766 nan 8.360 nan 0.000 0.458 58 D N 0.373 120.622 120.400 -0.251 0.000 2.084 58 D HA -0.183 4.454 4.640 -0.004 0.000 0.194 58 D C 1.883 178.130 176.300 -0.089 0.000 0.990 58 D CA 1.482 55.406 54.000 -0.127 0.000 0.826 58 D CB -0.234 40.510 40.800 -0.093 0.000 0.971 58 D HN 0.308 nan 8.370 nan 0.000 0.453 59 A N 0.846 123.611 122.820 -0.092 0.000 1.972 59 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 59 A C 2.427 179.998 177.584 -0.022 0.000 1.169 59 A CA 0.799 52.810 52.037 -0.042 0.000 0.635 59 A CB -0.667 18.316 19.000 -0.028 0.000 0.810 59 A HN 0.170 nan 8.150 nan 0.000 0.446 60 L N -0.792 120.399 121.223 -0.052 0.000 2.156 60 L HA -0.111 4.227 4.340 -0.004 0.000 0.208 60 L C 2.470 179.352 176.870 0.019 0.000 1.095 60 L CA 0.593 55.432 54.840 -0.001 0.000 0.770 60 L CB -0.519 41.544 42.059 0.006 0.000 0.914 60 L HN 0.219 nan 8.230 nan 0.000 0.439 61 V N 0.733 120.643 119.914 -0.007 0.000 2.252 61 V HA -0.210 3.907 4.120 -0.004 0.000 0.249 61 V C -0.162 175.960 176.094 0.046 0.000 1.056 61 V CA 2.323 64.631 62.300 0.014 0.000 1.022 61 V CB -1.633 30.189 31.823 -0.002 0.000 0.641 61 V HN 0.383 nan 8.190 nan 0.000 0.445 62 P HA -0.120 nan 4.420 nan 0.000 0.218 62 P C 1.868 179.293 177.300 0.207 0.000 1.149 62 P CA 1.089 64.291 63.100 0.170 0.000 0.817 62 P CB -0.057 31.703 31.700 0.101 0.000 0.785 63 L N -0.109 121.181 121.223 0.112 0.000 2.017 63 L HA -0.078 4.259 4.340 -0.004 0.000 0.208 63 L C 2.366 179.297 176.870 0.101 0.000 1.073 63 L CA 2.107 57.015 54.840 0.113 0.000 0.745 63 L CB -1.455 40.668 42.059 0.107 0.000 0.894 63 L HN -0.097 nan 8.230 nan 0.000 0.432 64 A N -0.970 121.888 122.820 0.063 0.000 1.873 64 A HA -0.192 4.126 4.320 -0.004 0.000 0.215 64 A C 2.457 180.032 177.584 -0.015 0.000 1.186 64 A CA 1.922 53.969 52.037 0.016 0.000 0.616 64 A CB -1.143 17.858 19.000 0.001 0.000 0.823 64 A HN 0.636 nan 8.150 nan 0.000 0.442 65 S N -0.515 115.157 115.700 -0.045 0.000 2.423 65 S HA -0.174 4.293 4.470 -0.004 0.000 0.231 65 S C 1.208 175.627 174.600 -0.302 0.000 1.014 65 S CA 1.511 59.595 58.200 -0.194 0.000 0.965 65 S CB -0.636 62.388 63.200 -0.294 0.000 0.785 65 S HN 0.724 nan 8.310 nan 0.000 0.495 66 H N 0.059 119.130 119.070 0.001 0.000 2.528 66 H HA 0.487 5.041 4.556 -0.004 0.000 0.282 66 H C -0.249 175.085 175.328 0.011 0.000 1.097 66 H CA -0.764 55.285 56.048 0.001 0.000 1.121 66 H CB 0.034 29.792 29.762 -0.008 0.000 1.590 66 H HN 0.232 nan 8.280 nan 0.000 0.553 67 L N 2.444 123.723 121.223 0.094 0.000 2.628 67 L HA -0.027 4.310 4.340 -0.004 0.000 0.274 67 L C 0.066 176.976 176.870 0.066 0.000 1.209 67 L CA 0.152 55.038 54.840 0.077 0.000 0.930 67 L CB 0.192 42.277 42.059 0.042 0.000 1.183 67 L HN 0.207 nan 8.230 nan 0.000 0.492 68 D N 4.751 125.191 120.400 0.066 0.000 2.479 68 D HA 0.287 4.925 4.640 -0.004 0.000 0.218 68 D C -1.003 175.308 176.300 0.019 0.000 1.131 68 D CA -0.001 54.025 54.000 0.044 0.000 0.916 68 D CB 0.524 41.351 40.800 0.045 0.000 1.022 68 D HN 0.301 nan 8.370 nan 0.000 0.515 69 V N 4.469 124.394 119.914 0.018 0.000 2.789 69 V HA 0.704 4.822 4.120 -0.004 0.000 0.311 69 V C -1.070 175.017 176.094 -0.013 0.000 1.073 69 V CA -0.607 61.675 62.300 -0.031 0.000 0.921 69 V CB 1.777 33.593 31.823 -0.011 0.000 1.009 69 V HN 0.510 nan 8.190 nan 0.000 0.426 70 R N 4.252 124.669 120.500 -0.137 0.000 2.739 70 R HA 0.661 4.998 4.340 -0.004 0.000 0.271 70 R C -2.000 174.159 176.300 -0.236 0.000 1.010 70 R CA -0.473 55.601 56.100 -0.043 0.000 0.897 70 R CB 2.439 32.727 30.300 -0.020 0.000 1.236 70 R HN 0.600 nan 8.270 nan 0.000 0.466 71 F N 0.611 120.623 119.950 0.103 0.000 2.563 71 F HA 0.599 5.124 4.527 -0.004 0.000 0.316 71 F C -0.219 175.628 175.800 0.079 0.000 1.076 71 F CA -0.948 57.121 58.000 0.116 0.000 0.921 71 F CB 2.246 41.365 39.000 0.198 0.000 1.209 71 F HN 0.161 nan 8.300 nan 0.000 0.462 72 V N -0.810 119.245 119.914 0.235 0.000 2.638 72 V HA 0.609 4.726 4.120 -0.004 0.000 0.306 72 V C 0.062 176.242 176.094 0.142 0.000 1.052 72 V CA -1.312 61.078 62.300 0.151 0.000 0.885 72 V CB 1.105 32.980 31.823 0.086 0.000 0.999 72 V HN 0.866 nan 8.190 nan 0.000 0.424 73 S N 3.345 119.120 115.700 0.124 0.000 4.039 73 S HA -0.114 4.353 4.470 -0.004 0.000 0.484 73 S C 0.544 175.200 174.600 0.093 0.000 1.094 73 S CA 1.033 59.296 58.200 0.105 0.000 0.867 73 S CB -0.449 62.799 63.200 0.081 0.000 0.695 73 S HN 1.210 nan 8.310 nan 0.000 0.468 74 T N 6.960 121.568 114.554 0.091 0.000 2.747 74 T HA 0.285 4.633 4.350 -0.004 0.000 0.301 74 T C 0.714 175.447 174.700 0.055 0.000 0.952 74 T CA -0.547 61.599 62.100 0.075 0.000 0.983 74 T CB 0.634 69.547 68.868 0.076 0.000 0.930 74 T HN 0.735 nan 8.240 nan 0.000 0.494 75 N N 1.834 120.562 118.700 0.048 0.000 2.646 75 N HA 0.197 4.934 4.740 -0.004 0.000 0.214 75 N C 2.095 177.624 175.510 0.032 0.000 1.042 75 N CA 0.108 53.180 53.050 0.037 0.000 0.925 75 N CB 0.112 38.619 38.487 0.034 0.000 1.383 75 N HN 0.576 nan 8.380 nan 0.000 0.439 76 G N -1.224 107.596 108.800 0.034 0.000 2.673 76 G HA2 0.176 4.134 3.960 -0.004 0.000 0.208 76 G HA3 0.176 4.134 3.960 -0.004 0.000 0.208 76 G C 0.268 175.189 174.900 0.035 0.000 1.128 76 G CA 0.140 45.258 45.100 0.030 0.000 0.805 76 G HN 0.218 nan 8.290 nan 0.000 0.526 77 N N -1.467 117.259 118.700 0.043 0.000 3.951 77 N HA 0.069 4.806 4.740 -0.004 0.000 0.222 77 N C -2.255 173.296 175.510 0.068 0.000 1.352 77 N CA -0.622 52.458 53.050 0.051 0.000 0.852 77 N CB 1.041 39.554 38.487 0.045 0.000 1.444 77 N HN 0.009 nan 8.380 nan 0.000 0.473 78 L N 1.852 123.127 121.223 0.087 0.000 2.275 78 L HA 0.458 4.796 4.340 -0.004 0.000 0.288 78 L C -0.055 176.885 176.870 0.117 0.000 1.046 78 L CA 0.033 54.948 54.840 0.125 0.000 0.805 78 L CB 0.537 42.700 42.059 0.173 0.000 1.193 78 L HN 0.370 nan 8.230 nan 0.000 0.426 79 E N 4.649 124.910 120.200 0.100 0.000 2.105 79 E HA 0.223 4.571 4.350 -0.004 0.000 0.285 79 E C -0.934 175.666 176.600 -0.001 0.000 1.055 79 E CA -0.465 55.964 56.400 0.048 0.000 0.843 79 E CB 1.325 31.042 29.700 0.029 0.000 1.067 79 E HN 0.420 nan 8.360 nan 0.000 0.398 80 V N 6.125 126.003 119.914 -0.060 0.000 2.385 80 V HA 0.230 4.348 4.120 -0.004 0.000 0.269 80 V C 0.253 176.204 176.094 -0.238 0.000 1.043 80 V CA -0.242 61.892 62.300 -0.277 0.000 0.906 80 V CB 0.313 32.034 31.823 -0.169 0.000 0.995 80 V HN 0.553 nan 8.190 nan 0.000 0.467 81 I N 6.272 126.660 120.570 -0.303 0.000 2.362 81 I HA 0.396 4.563 4.170 -0.004 0.000 0.289 81 I C -0.624 175.399 176.117 -0.157 0.000 0.994 81 I CA -0.635 60.564 61.300 -0.169 0.000 1.158 81 I CB 1.728 39.663 38.000 -0.108 0.000 1.315 81 I HN 0.422 nan 8.210 nan 0.000 0.451 82 L N 6.591 127.757 121.223 -0.095 0.000 2.305 82 L HA 0.394 4.732 4.340 -0.004 0.000 0.284 82 L C 0.289 177.151 176.870 -0.013 0.000 1.013 82 L CA 0.024 54.829 54.840 -0.058 0.000 0.819 82 L CB 0.709 42.731 42.059 -0.061 0.000 1.227 82 L HN 0.644 nan 8.230 nan 0.000 0.417 83 E N 4.319 124.525 120.200 0.009 0.000 2.238 83 E HA -0.254 4.094 4.350 -0.004 0.000 0.219 83 E C 1.052 177.663 176.600 0.018 0.000 1.275 83 E CA 0.773 57.192 56.400 0.032 0.000 0.714 83 E CB -1.459 28.287 29.700 0.077 0.000 1.154 83 E HN 1.280 nan 8.360 nan 0.000 0.363 84 G N -0.628 108.172 108.800 0.000 0.000 2.179 84 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.260 84 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.260 84 G C -0.073 174.826 174.900 -0.003 0.000 0.977 84 G CA 0.619 45.718 45.100 -0.002 0.000 0.641 84 G HN 0.277 nan 8.290 nan 0.000 0.533 85 E N 0.723 120.921 120.200 -0.004 0.000 2.199 85 E HA 0.424 4.771 4.350 -0.004 0.000 0.269 85 E C -0.927 175.664 176.600 -0.016 0.000 0.899 85 E CA -0.904 55.495 56.400 -0.001 0.000 0.772 85 E CB 1.624 31.334 29.700 0.016 0.000 1.155 85 E HN 0.192 nan 8.360 nan 0.000 0.408 86 D N 1.919 122.313 120.400 -0.011 0.000 2.358 86 D HA 0.055 4.693 4.640 -0.004 0.000 0.258 86 D C 0.405 176.697 176.300 -0.013 0.000 1.223 86 D CA -0.209 53.780 54.000 -0.019 0.000 0.886 86 D CB 0.684 41.482 40.800 -0.004 0.000 1.120 86 D HN 0.219 nan 8.370 nan 0.000 0.482 87 V N 1.197 121.091 119.914 -0.033 0.000 2.988 87 V HA 0.182 4.300 4.120 -0.004 0.000 0.356 87 V C 1.540 177.621 176.094 -0.022 0.000 1.380 87 V CA -0.317 61.968 62.300 -0.025 0.000 1.184 87 V CB -0.043 31.753 31.823 -0.046 0.000 1.204 87 V HN 0.336 nan 8.190 nan 0.000 0.530 88 S N 2.210 117.903 115.700 -0.013 0.000 2.392 88 S HA -0.131 4.337 4.470 -0.004 0.000 0.232 88 S C 1.921 176.529 174.600 0.013 0.000 1.041 88 S CA 2.358 60.563 58.200 0.008 0.000 1.026 88 S CB -0.366 62.847 63.200 0.021 0.000 0.845 88 S HN 0.869 nan 8.310 nan 0.000 0.465 89 G N 0.313 109.120 108.800 0.011 0.000 2.441 89 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.212 89 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.212 89 G C 1.161 176.062 174.900 0.003 0.000 1.164 89 G CA 0.328 45.434 45.100 0.011 0.000 0.811 89 G HN 0.513 nan 8.290 nan 0.000 0.535 90 E N 0.488 120.691 120.200 0.005 0.000 2.110 90 E HA -0.132 4.215 4.350 -0.004 0.000 0.193 90 E C 2.447 179.034 176.600 -0.021 0.000 0.988 90 E CA 1.122 57.522 56.400 -0.000 0.000 0.804 90 E CB -0.218 29.486 29.700 0.007 0.000 0.745 90 E HN 0.666 nan 8.360 nan 0.000 0.458 91 I N -1.947 118.609 120.570 -0.023 0.000 3.001 91 I HA -0.041 4.127 4.170 -0.004 0.000 0.268 91 I C 1.327 177.434 176.117 -0.016 0.000 1.267 91 I CA 0.546 61.834 61.300 -0.020 0.000 1.472 91 I CB 0.082 38.079 38.000 -0.004 0.000 1.089 91 I HN -0.128 nan 8.210 nan 0.000 0.468 92 R N 1.943 122.430 120.500 -0.022 0.000 2.334 92 R HA 0.181 4.518 4.340 -0.004 0.000 0.220 92 R C 0.731 176.983 176.300 -0.079 0.000 0.917 92 R CA 0.463 56.539 56.100 -0.040 0.000 1.073 92 R CB -0.977 29.302 30.300 -0.035 0.000 1.056 92 R HN 0.564 nan 8.270 nan 0.000 0.506 93 T N -2.514 111.998 114.554 -0.069 0.000 2.868 93 T HA 0.126 4.474 4.350 -0.004 0.000 0.292 93 T C 1.259 175.906 174.700 -0.088 0.000 1.028 93 T CA -0.489 61.554 62.100 -0.096 0.000 1.059 93 T CB 1.513 70.355 68.868 -0.043 0.000 0.991 93 T HN 0.068 nan 8.240 nan 0.000 0.531 94 Q N -0.006 119.731 119.800 -0.106 0.000 2.124 94 Q HA -0.135 4.203 4.340 -0.004 0.000 0.202 94 Q C 2.313 178.292 176.000 -0.035 0.000 0.977 94 Q CA 1.619 57.378 55.803 -0.072 0.000 0.850 94 Q CB -0.109 28.591 28.738 -0.063 0.000 0.901 94 Q HN 0.917 nan 8.270 nan 0.000 0.429 95 E N 0.200 120.389 120.200 -0.019 0.000 2.012 95 E HA -0.215 4.132 4.350 -0.004 0.000 0.197 95 E C 2.005 178.599 176.600 -0.010 0.000 1.007 95 E CA 1.603 58.000 56.400 -0.004 0.000 0.816 95 E CB 0.044 29.750 29.700 0.011 0.000 0.762 95 E HN 0.132 nan 8.360 nan 0.000 0.451 96 V N 1.393 121.297 119.914 -0.017 0.000 2.282 96 V HA -0.330 3.787 4.120 -0.004 0.000 0.249 96 V C 2.501 178.589 176.094 -0.011 0.000 1.057 96 V CA 2.015 64.304 62.300 -0.019 0.000 1.032 96 V CB -0.951 30.854 31.823 -0.030 0.000 0.645 96 V HN 0.501 nan 8.190 nan 0.000 0.447 97 A N 0.362 123.170 122.820 -0.020 0.000 1.908 97 A HA -0.263 4.054 4.320 -0.004 0.000 0.218 97 A C 2.059 179.630 177.584 -0.021 0.000 1.181 97 A CA 2.221 54.246 52.037 -0.021 0.000 0.627 97 A CB -0.652 18.326 19.000 -0.037 0.000 0.818 97 A HN 0.637 nan 8.150 nan 0.000 0.445 98 N N 0.233 118.920 118.700 -0.022 0.000 2.171 98 N HA -0.046 4.692 4.740 -0.004 0.000 0.184 98 N C 1.867 177.369 175.510 -0.013 0.000 1.021 98 N CA 1.442 54.478 53.050 -0.023 0.000 0.854 98 N CB -0.573 37.902 38.487 -0.020 0.000 0.994 98 N HN 0.467 nan 8.380 nan 0.000 0.426 99 A N 1.072 123.892 122.820 0.000 0.000 2.015 99 A HA 0.091 4.409 4.320 -0.004 0.000 0.219 99 A C 2.347 179.950 177.584 0.032 0.000 1.163 99 A CA 1.570 53.618 52.037 0.017 0.000 0.646 99 A CB -0.559 18.454 19.000 0.022 0.000 0.806 99 A HN 0.301 nan 8.150 nan 0.000 0.448 100 A N -0.639 122.199 122.820 0.031 0.000 1.902 100 A HA -0.082 4.235 4.320 -0.004 0.000 0.217 100 A C 2.428 180.026 177.584 0.022 0.000 1.181 100 A CA 2.042 54.118 52.037 0.065 0.000 0.623 100 A CB -0.793 18.244 19.000 0.062 0.000 0.818 100 A HN 0.426 nan 8.150 nan 0.000 0.443 101 S N -1.066 114.614 115.700 -0.033 0.000 2.402 101 S HA -0.152 4.316 4.470 -0.004 0.000 0.229 101 S C 2.105 176.652 174.600 -0.088 0.000 1.021 101 S CA 1.296 59.446 58.200 -0.084 0.000 0.974 101 S CB -0.200 62.950 63.200 -0.083 0.000 0.800 101 S HN 0.737 nan 8.310 nan 0.000 0.484 102 Q N 1.045 120.813 119.800 -0.053 0.000 2.016 102 Q HA -0.124 4.214 4.340 -0.004 0.000 0.200 102 Q C 2.165 178.109 176.000 -0.093 0.000 0.978 102 Q CA 2.089 57.849 55.803 -0.071 0.000 0.833 102 Q CB -0.204 28.530 28.738 -0.006 0.000 0.895 102 Q HN 0.531 nan 8.270 nan 0.000 0.427 103 V N -1.770 118.173 119.914 0.048 0.000 2.809 103 V HA 0.052 4.169 4.120 -0.004 0.000 0.256 103 V C 2.037 178.226 176.094 0.158 0.000 1.080 103 V CA 1.426 63.833 62.300 0.178 0.000 1.102 103 V CB -1.094 30.862 31.823 0.221 0.000 0.705 103 V HN 0.382 nan 8.190 nan 0.000 0.475 104 A N 0.315 123.187 122.820 0.085 0.000 2.168 104 A HA 0.375 4.692 4.320 -0.004 0.000 0.215 104 A C 2.338 179.889 177.584 -0.055 0.000 1.152 104 A CA 1.399 53.482 52.037 0.076 0.000 0.716 104 A CB -0.589 18.285 19.000 -0.210 0.000 0.794 104 A HN 0.869 nan 8.150 nan 0.000 0.465 105 A N -0.376 122.309 122.820 -0.224 0.000 1.929 105 A HA 0.215 4.532 4.320 -0.004 0.000 0.216 105 A C 0.672 178.108 177.584 -0.247 0.000 1.176 105 A CA 0.035 51.885 52.037 -0.311 0.000 0.628 105 A CB -0.522 18.184 19.000 -0.491 0.000 0.816 105 A HN 0.422 nan 8.150 nan 0.000 0.444 106 F N 0.450 120.427 119.950 0.045 0.000 2.557 106 F HA 0.152 4.677 4.527 -0.004 0.000 0.384 106 F C -1.308 174.519 175.800 0.045 0.000 1.057 106 F CA -1.603 56.421 58.000 0.041 0.000 1.169 106 F CB 0.309 39.335 39.000 0.043 0.000 1.070 106 F HN 0.118 nan 8.300 nan 0.000 0.554 107 P HA -0.212 nan 4.420 nan 0.000 0.215 107 P C 1.356 178.725 177.300 0.115 0.000 1.157 107 P CA 1.869 65.042 63.100 0.123 0.000 0.874 107 P CB 0.118 31.874 31.700 0.093 0.000 0.790 108 R N -0.845 119.728 120.500 0.121 0.000 2.115 108 R HA -0.050 4.288 4.340 -0.004 0.000 0.230 108 R C 2.109 178.458 176.300 0.082 0.000 1.111 108 R CA 0.982 57.127 56.100 0.075 0.000 0.976 108 R CB -1.070 29.256 30.300 0.043 0.000 0.870 108 R HN 0.126 nan 8.270 nan 0.000 0.445 109 V N 1.019 121.019 119.914 0.144 0.000 2.358 109 V HA -0.219 3.898 4.120 -0.004 0.000 0.246 109 V C 2.265 178.425 176.094 0.111 0.000 1.047 109 V CA 1.659 64.043 62.300 0.140 0.000 1.035 109 V CB -0.419 31.554 31.823 0.250 0.000 0.658 109 V HN 0.299 nan 8.190 nan 0.000 0.452 110 R N 0.012 120.600 120.500 0.148 0.000 2.073 110 R HA -0.205 4.132 4.340 -0.004 0.000 0.234 110 R C 2.340 178.675 176.300 0.059 0.000 1.134 110 R CA 1.670 57.855 56.100 0.141 0.000 0.952 110 R CB -0.380 30.014 30.300 0.157 0.000 0.850 110 R HN 0.475 nan 8.270 nan 0.000 0.433 111 E N 1.355 121.584 120.200 0.048 0.000 2.085 111 E HA -0.177 4.171 4.350 -0.004 0.000 0.194 111 E C 1.771 178.366 176.600 -0.007 0.000 0.994 111 E CA 1.768 58.178 56.400 0.015 0.000 0.801 111 E CB -0.212 29.498 29.700 0.018 0.000 0.743 111 E HN 0.338 nan 8.360 nan 0.000 0.453 112 A N -0.110 122.706 122.820 -0.007 0.000 2.125 112 A HA -0.063 4.254 4.320 -0.004 0.000 0.219 112 A C 2.049 179.601 177.584 -0.053 0.000 1.156 112 A CA 1.164 53.181 52.037 -0.033 0.000 0.671 112 A CB -0.400 18.585 19.000 -0.025 0.000 0.794 112 A HN 0.352 nan 8.150 nan 0.000 0.459 113 L N -0.949 120.238 121.223 -0.059 0.000 2.585 113 L HA 0.137 4.474 4.340 -0.004 0.000 0.226 113 L C 1.947 178.776 176.870 -0.068 0.000 1.113 113 L CA -0.106 54.678 54.840 -0.093 0.000 0.876 113 L CB -0.159 41.774 42.059 -0.210 0.000 1.072 113 L HN 0.322 nan 8.230 nan 0.000 0.468 114 L N -0.109 121.082 121.223 -0.054 0.000 2.042 114 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 114 L C 2.794 179.634 176.870 -0.051 0.000 1.076 114 L CA 1.437 56.237 54.840 -0.068 0.000 0.749 114 L CB -0.508 41.512 42.059 -0.066 0.000 0.893 114 L HN 0.300 nan 8.230 nan 0.000 0.432 115 R N 0.267 120.748 120.500 -0.032 0.000 2.094 115 R HA -0.254 4.083 4.340 -0.004 0.000 0.239 115 R C 2.494 178.812 176.300 0.032 0.000 1.137 115 R CA 1.946 58.040 56.100 -0.010 0.000 0.943 115 R CB -0.151 30.135 30.300 -0.024 0.000 0.850 115 R HN 0.078 nan 8.270 nan 0.000 0.433 116 R N 0.683 121.209 120.500 0.043 0.000 2.083 116 R HA -0.133 4.204 4.340 -0.004 0.000 0.237 116 R C 2.237 178.697 176.300 0.267 0.000 1.137 116 R CA 2.104 58.278 56.100 0.124 0.000 0.951 116 R CB -0.293 30.073 30.300 0.111 0.000 0.851 116 R HN 0.423 nan 8.270 nan 0.000 0.434 117 Q N -0.514 119.384 119.800 0.163 0.000 2.084 117 Q HA -0.121 4.217 4.340 -0.004 0.000 0.202 117 Q C 2.145 178.335 176.000 0.317 0.000 0.978 117 Q CA 1.787 57.691 55.803 0.168 0.000 0.844 117 Q CB -0.131 28.586 28.738 -0.035 0.000 0.898 117 Q HN 0.285 nan 8.270 nan 0.000 0.426 118 R N 0.184 120.773 120.500 0.149 0.000 2.237 118 R HA -0.026 4.311 4.340 -0.004 0.000 0.219 118 R C 1.974 178.450 176.300 0.294 0.000 1.080 118 R CA 0.783 57.025 56.100 0.236 0.000 0.995 118 R CB -0.142 30.183 30.300 0.043 0.000 0.875 118 R HN 0.188 nan 8.270 nan 0.000 0.462 119 A N -0.006 122.954 122.820 0.233 0.000 2.119 119 A HA -0.063 4.255 4.320 -0.004 0.000 0.217 119 A C 1.363 178.974 177.584 0.045 0.000 1.153 119 A CA 0.709 52.803 52.037 0.094 0.000 0.692 119 A CB -0.313 18.692 19.000 0.009 0.000 0.799 119 A HN 0.203 nan 8.150 nan 0.000 0.458 120 F N -0.016 119.973 119.950 0.065 0.000 2.699 120 F HA 0.085 4.610 4.527 -0.004 0.000 0.298 120 F C 1.423 177.189 175.800 -0.057 0.000 1.154 120 F CA 0.423 58.426 58.000 0.004 0.000 1.457 120 F CB -0.023 38.997 39.000 0.033 0.000 1.106 120 F HN 0.048 nan 8.300 nan 0.000 0.585 121 R N 2.267 122.844 120.500 0.129 0.000 2.357 121 R HA 0.117 4.455 4.340 -0.004 0.000 0.330 121 R C -0.589 175.653 176.300 -0.098 0.000 1.102 121 R CA 0.400 56.475 56.100 -0.043 0.000 0.974 121 R CB -0.245 30.043 30.300 -0.021 0.000 1.002 121 R HN 0.308 nan 8.270 nan 0.000 0.463 122 E N 3.424 123.531 120.200 -0.155 0.000 2.369 122 E HA 0.274 4.622 4.350 -0.004 0.000 0.270 122 E C -0.631 175.900 176.600 -0.116 0.000 0.909 122 E CA -0.983 55.306 56.400 -0.184 0.000 0.775 122 E CB 2.055 31.523 29.700 -0.386 0.000 1.270 122 E HN 0.340 nan 8.360 nan 0.000 0.445 123 L N 2.722 123.894 121.223 -0.086 0.000 2.436 123 L HA 0.177 4.514 4.340 -0.004 0.000 0.265 123 L C -1.120 175.777 176.870 0.045 0.000 1.168 123 L CA -1.208 53.576 54.840 -0.093 0.000 0.815 123 L CB 0.452 42.467 42.059 -0.073 0.000 1.109 123 L HN 0.485 nan 8.230 nan 0.000 0.462 124 P HA 0.019 nan 4.420 nan 0.000 0.223 124 P C 0.352 177.193 177.300 -0.764 0.000 1.151 124 P CA 0.739 63.671 63.100 -0.280 0.000 0.787 124 P CB 0.542 32.182 31.700 -0.100 0.000 0.788 125 G N -0.720 107.414 108.800 -1.111 0.000 2.451 125 G HA2 0.469 4.426 3.960 -0.004 0.000 0.292 125 G HA3 0.469 4.426 3.960 -0.004 0.000 0.292 125 G C -2.585 171.817 174.900 -0.830 0.000 1.427 125 G CA -0.430 43.645 45.100 -1.709 0.000 0.792 125 G HN 0.147 nan 8.290 nan 0.000 0.498 126 L N 0.966 121.881 121.223 -0.513 0.000 2.410 126 L HA 0.627 4.964 4.340 -0.004 0.000 0.270 126 L C -1.134 175.792 176.870 0.093 0.000 0.983 126 L CA -0.891 53.899 54.840 -0.082 0.000 0.822 126 L CB 1.578 43.534 42.059 -0.173 0.000 1.285 126 L HN 0.444 nan 8.230 nan 0.000 0.409 127 I N 4.663 125.344 120.570 0.185 0.000 2.307 127 I HA 0.388 4.556 4.170 -0.004 0.000 0.289 127 I C 0.527 176.675 176.117 0.052 0.000 1.021 127 I CA -0.370 61.021 61.300 0.152 0.000 1.224 127 I CB 1.193 39.279 38.000 0.144 0.000 1.376 127 I HN 0.657 nan 8.210 nan 0.000 0.470 128 A N 5.964 128.803 122.820 0.032 0.000 2.271 128 A HA 0.427 4.745 4.320 -0.004 0.000 0.317 128 A C -0.333 177.276 177.584 0.041 0.000 1.245 128 A CA -0.613 51.446 52.037 0.036 0.000 0.857 128 A CB 0.752 19.832 19.000 0.134 0.000 1.175 128 A HN 0.663 nan 8.150 nan 0.000 0.512 129 D N 2.155 122.551 120.400 -0.008 0.000 2.198 129 D HA 0.637 5.275 4.640 -0.004 0.000 0.245 129 D C 0.357 176.648 176.300 -0.014 0.000 1.079 129 D CA 0.756 54.744 54.000 -0.019 0.000 0.854 129 D CB 1.640 42.413 40.800 -0.045 0.000 1.148 129 D HN 0.765 nan 8.370 nan 0.000 0.456 130 G N 3.192 111.985 108.800 -0.012 0.000 2.450 130 G HA2 0.107 4.065 3.960 -0.004 0.000 0.273 130 G HA3 0.107 4.065 3.960 -0.004 0.000 0.273 130 G C 0.155 175.033 174.900 -0.036 0.000 1.221 130 G CA -0.372 44.721 45.100 -0.011 0.000 0.900 130 G HN 0.336 nan 8.290 nan 0.000 0.483 131 R N -0.199 120.283 120.500 -0.029 0.000 2.342 131 R HA 0.214 4.551 4.340 -0.004 0.000 0.204 131 R C 0.233 176.562 176.300 0.047 0.000 0.882 131 R CA 1.281 57.366 56.100 -0.024 0.000 1.041 131 R CB 0.616 30.862 30.300 -0.091 0.000 1.188 131 R HN 0.663 nan 8.270 nan 0.000 0.598 132 D N -0.902 119.524 120.400 0.042 0.000 2.760 132 D HA 0.048 4.686 4.640 -0.004 0.000 0.314 132 D C 1.089 177.425 176.300 0.061 0.000 1.464 132 D CA -0.121 53.915 54.000 0.059 0.000 0.797 132 D CB 0.159 40.977 40.800 0.029 0.000 1.149 132 D HN -0.216 nan 8.370 nan 0.000 0.455 133 M N 0.560 120.215 119.600 0.092 0.000 2.159 133 M HA 0.103 4.580 4.480 -0.004 0.000 0.263 133 M C 2.080 178.491 176.300 0.184 0.000 1.063 133 M CA 1.692 57.077 55.300 0.142 0.000 1.110 133 M CB -1.265 31.459 32.600 0.208 0.000 1.374 133 M HN 0.298 nan 8.290 nan 0.000 0.411 134 G N -0.350 108.549 108.800 0.165 0.000 2.494 134 G HA2 -0.077 3.880 3.960 -0.004 0.000 0.216 134 G HA3 -0.077 3.880 3.960 -0.004 0.000 0.216 134 G C 1.575 176.542 174.900 0.112 0.000 1.140 134 G CA 1.151 46.347 45.100 0.160 0.000 0.801 134 G HN 0.547 nan 8.290 nan 0.000 0.536 135 T N -2.024 112.581 114.554 0.084 0.000 3.010 135 T HA 0.153 4.500 4.350 -0.004 0.000 0.252 135 T C 1.999 176.716 174.700 0.028 0.000 1.047 135 T CA 1.145 63.275 62.100 0.049 0.000 1.140 135 T CB 0.281 69.170 68.868 0.035 0.000 0.885 135 T HN -0.006 nan 8.240 nan 0.000 0.464 136 V N 0.379 120.301 119.914 0.013 0.000 2.948 136 V HA 0.160 4.278 4.120 -0.004 0.000 0.234 136 V C 2.675 178.718 176.094 -0.086 0.000 1.205 136 V CA 0.244 62.531 62.300 -0.021 0.000 1.234 136 V CB 0.076 31.890 31.823 -0.015 0.000 1.020 136 V HN 0.254 nan 8.190 nan 0.000 0.491 137 V N -0.475 119.347 119.914 -0.153 0.000 2.270 137 V HA -0.092 4.025 4.120 -0.004 0.000 0.245 137 V C 0.867 176.585 176.094 -0.627 0.000 1.043 137 V CA 1.869 63.905 62.300 -0.439 0.000 1.014 137 V CB -0.485 31.003 31.823 -0.559 0.000 0.645 137 V HN 0.499 nan 8.190 nan 0.000 0.447 138 F N 0.765 120.739 119.950 0.039 0.000 2.531 138 F HA 0.405 4.929 4.527 -0.005 0.000 0.333 138 F C -1.615 174.208 175.800 0.039 0.000 1.292 138 F CA -2.424 55.598 58.000 0.036 0.000 1.184 138 F CB 0.708 39.731 39.000 0.038 0.000 1.426 138 F HN 0.071 nan 8.300 nan 0.000 0.559 139 P HA -0.138 nan 4.420 nan 0.000 0.226 139 P C 0.760 178.124 177.300 0.106 0.000 1.153 139 P CA 1.284 64.446 63.100 0.103 0.000 0.777 139 P CB 0.278 32.012 31.700 0.058 0.000 0.794 140 D N -0.146 120.328 120.400 0.123 0.000 2.350 140 D HA 0.045 4.683 4.640 -0.004 0.000 0.213 140 D C 0.690 177.046 176.300 0.093 0.000 1.031 140 D CA -0.167 53.890 54.000 0.094 0.000 0.861 140 D CB -0.927 39.922 40.800 0.082 0.000 0.926 140 D HN -0.007 nan 8.370 nan 0.000 0.520 141 A N 2.774 125.669 122.820 0.124 0.000 2.583 141 A HA 0.059 4.376 4.320 -0.004 0.000 0.249 141 A C -0.807 176.823 177.584 0.076 0.000 1.035 141 A CA -0.468 51.623 52.037 0.091 0.000 0.777 141 A CB 0.123 19.197 19.000 0.122 0.000 0.942 141 A HN 0.143 nan 8.150 nan 0.000 0.516 142 P HA -0.059 nan 4.420 nan 0.000 0.219 142 P C 0.138 177.461 177.300 0.038 0.000 1.146 142 P CA 1.190 64.315 63.100 0.041 0.000 0.808 142 P CB 0.011 31.732 31.700 0.035 0.000 0.779 143 V N 0.517 120.469 119.914 0.064 0.000 2.577 143 V HA 0.327 4.445 4.120 -0.004 0.000 0.303 143 V C -0.113 176.074 176.094 0.156 0.000 1.042 143 V CA -0.639 61.708 62.300 0.079 0.000 0.872 143 V CB 2.413 34.251 31.823 0.025 0.000 0.998 143 V HN -0.091 nan 8.190 nan 0.000 0.423 144 K N 5.598 126.137 120.400 0.233 0.000 2.471 144 K HA 0.729 5.046 4.320 -0.004 0.000 0.252 144 K C -1.447 175.290 176.600 0.228 0.000 0.938 144 K CA -0.545 55.867 56.287 0.208 0.000 0.796 144 K CB 2.764 35.367 32.500 0.172 0.000 1.161 144 K HN 0.512 nan 8.250 nan 0.000 0.425 145 I N 2.687 123.367 120.570 0.183 0.000 2.509 145 I HA 0.386 4.553 4.170 -0.004 0.000 0.293 145 I C -1.137 175.073 176.117 0.155 0.000 1.020 145 I CA -0.955 60.427 61.300 0.137 0.000 1.088 145 I CB 1.445 39.507 38.000 0.103 0.000 1.267 145 I HN 0.501 nan 8.210 nan 0.000 0.430 146 F N 7.183 127.128 119.950 -0.007 0.000 2.403 146 F HA 0.514 5.038 4.527 -0.005 0.000 0.355 146 F C -1.158 174.630 175.800 -0.020 0.000 1.119 146 F CA -0.701 57.294 58.000 -0.009 0.000 1.007 146 F CB 1.042 40.034 39.000 -0.013 0.000 1.194 146 F HN 0.195 nan 8.300 nan 0.000 0.443 147 L N 6.014 126.992 121.223 -0.409 0.000 2.264 147 L HA 0.419 4.757 4.340 -0.004 0.000 0.289 147 L C -0.448 176.201 176.870 -0.368 0.000 1.044 147 L CA 0.157 54.834 54.840 -0.271 0.000 0.807 147 L CB 0.822 42.757 42.059 -0.206 0.000 1.192 147 L HN 0.576 nan 8.230 nan 0.000 0.425 148 D N 2.265 122.590 120.400 -0.125 0.000 2.531 148 D HA 0.898 5.536 4.640 -0.004 0.000 0.244 148 D C -1.450 174.840 176.300 -0.017 0.000 1.090 148 D CA -0.259 53.710 54.000 -0.050 0.000 0.989 148 D CB 2.539 43.425 40.800 0.144 0.000 1.433 148 D HN 0.612 nan 8.370 nan 0.000 0.492 149 A N -0.023 122.797 122.820 0.001 0.000 2.586 149 A HA 0.556 4.873 4.320 -0.004 0.000 0.291 149 A C -0.575 177.021 177.584 0.021 0.000 1.062 149 A CA -0.274 51.767 52.037 0.007 0.000 0.666 149 A CB 0.530 19.526 19.000 -0.007 0.000 1.281 149 A HN 0.567 nan 8.150 nan 0.000 0.421 150 S N 0.440 116.157 115.700 0.029 0.000 2.584 150 S HA 0.337 4.805 4.470 -0.004 0.000 0.270 150 S C 1.082 175.707 174.600 0.042 0.000 1.346 150 S CA 0.480 58.703 58.200 0.039 0.000 1.018 150 S CB 0.946 64.175 63.200 0.048 0.000 0.899 150 S HN 1.044 nan 8.310 nan 0.000 0.542 151 S N 1.498 117.221 115.700 0.039 0.000 2.356 151 S HA -0.111 4.357 4.470 -0.004 0.000 0.223 151 S C 2.012 176.645 174.600 0.055 0.000 1.032 151 S CA 1.257 59.471 58.200 0.023 0.000 1.005 151 S CB -0.546 62.657 63.200 0.005 0.000 0.867 151 S HN 0.805 nan 8.310 nan 0.000 0.449 152 E N 1.245 121.517 120.200 0.120 0.000 2.049 152 E HA -0.222 4.126 4.350 -0.004 0.000 0.198 152 E C 2.127 178.916 176.600 0.315 0.000 1.007 152 E CA 1.363 57.930 56.400 0.277 0.000 0.809 152 E CB -0.493 29.360 29.700 0.255 0.000 0.749 152 E HN 0.492 nan 8.360 nan 0.000 0.450 153 E N 1.370 121.683 120.200 0.188 0.000 2.077 153 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 153 E C 2.123 178.812 176.600 0.148 0.000 0.989 153 E CA 1.238 57.731 56.400 0.156 0.000 0.800 153 E CB -0.081 29.659 29.700 0.066 0.000 0.746 153 E HN 0.131 nan 8.360 nan 0.000 0.452 154 R N -0.211 120.344 120.500 0.091 0.000 2.096 154 R HA -0.027 4.310 4.340 -0.004 0.000 0.235 154 R C 2.354 178.695 176.300 0.068 0.000 1.127 154 R CA 1.149 57.281 56.100 0.054 0.000 0.968 154 R CB -0.375 29.931 30.300 0.010 0.000 0.861 154 R HN 0.243 nan 8.270 nan 0.000 0.440 155 A N 0.023 122.885 122.820 0.070 0.000 1.898 155 A HA -0.205 4.112 4.320 -0.004 0.000 0.216 155 A C 1.851 179.552 177.584 0.195 0.000 1.181 155 A CA 1.466 53.501 52.037 -0.003 0.000 0.620 155 A CB -0.672 18.145 19.000 -0.305 0.000 0.819 155 A HN 0.420 nan 8.150 nan 0.000 0.442 156 H N -0.803 118.453 119.070 0.311 0.000 2.353 156 H HA -0.057 4.496 4.556 -0.006 0.000 0.300 156 H C 2.446 177.854 175.328 0.134 0.000 1.090 156 H CA 1.540 57.766 56.048 0.296 0.000 1.327 156 H CB 0.074 29.958 29.762 0.203 0.000 1.383 156 H HN 0.413 nan 8.280 nan 0.000 0.508 157 R N -0.212 120.436 120.500 0.247 0.000 2.081 157 R HA -0.134 4.203 4.340 -0.004 0.000 0.235 157 R C 2.435 178.794 176.300 0.098 0.000 1.131 157 R CA 1.341 57.517 56.100 0.126 0.000 0.960 157 R CB -0.099 30.238 30.300 0.061 0.000 0.856 157 R HN 0.131 nan 8.270 nan 0.000 0.436 158 R N 1.170 121.718 120.500 0.080 0.000 2.096 158 R HA -0.059 4.278 4.340 -0.004 0.000 0.235 158 R C 2.069 178.402 176.300 0.055 0.000 1.127 158 R CA 1.562 57.685 56.100 0.039 0.000 0.968 158 R CB -0.461 29.841 30.300 0.005 0.000 0.861 158 R HN 0.214 nan 8.270 nan 0.000 0.440 159 M N -0.472 119.186 119.600 0.097 0.000 2.086 159 M HA -0.145 4.333 4.480 -0.004 0.000 0.261 159 M C 1.629 177.991 176.300 0.104 0.000 1.067 159 M CA 1.720 57.081 55.300 0.101 0.000 1.116 159 M CB -0.068 32.613 32.600 0.136 0.000 1.348 159 M HN 0.233 nan 8.290 nan 0.000 0.407 160 L N 0.164 121.467 121.223 0.134 0.000 2.141 160 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 160 L C 3.116 180.031 176.870 0.074 0.000 1.094 160 L CA 1.630 56.537 54.840 0.112 0.000 0.763 160 L CB -1.187 40.947 42.059 0.126 0.000 0.908 160 L HN 0.511 nan 8.230 nan 0.000 0.437 161 Q N 0.254 120.088 119.800 0.057 0.000 2.119 161 Q HA -0.121 4.216 4.340 -0.004 0.000 0.201 161 Q C 2.100 178.113 176.000 0.021 0.000 0.972 161 Q CA 1.631 57.451 55.803 0.029 0.000 0.847 161 Q CB -0.858 27.885 28.738 0.008 0.000 0.903 161 Q HN 0.567 nan 8.270 nan 0.000 0.433 162 L N -0.162 121.077 121.223 0.026 0.000 2.109 162 L HA -0.179 4.158 4.340 -0.004 0.000 0.207 162 L C 2.895 179.841 176.870 0.127 0.000 1.086 162 L CA 1.366 56.225 54.840 0.031 0.000 0.760 162 L CB -0.195 41.885 42.059 0.035 0.000 0.910 162 L HN 0.502 nan 8.230 nan 0.000 0.437 163 Q N -0.557 119.309 119.800 0.109 0.000 2.172 163 Q HA -0.206 4.132 4.340 -0.004 0.000 0.200 163 Q C 2.085 178.148 176.000 0.106 0.000 0.964 163 Q CA 0.898 56.769 55.803 0.114 0.000 0.855 163 Q CB -0.059 28.731 28.738 0.086 0.000 0.918 163 Q HN 0.372 nan 8.270 nan 0.000 0.444 164 E N 1.726 121.978 120.200 0.087 0.000 2.110 164 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 164 E C 0.798 177.455 176.600 0.096 0.000 0.988 164 E CA 1.071 57.515 56.400 0.073 0.000 0.804 164 E CB 0.178 29.909 29.700 0.052 0.000 0.745 164 E HN 0.276 nan 8.360 nan 0.000 0.458 165 K N -0.781 119.700 120.400 0.136 0.000 2.417 165 K HA 0.156 4.474 4.320 -0.004 0.000 0.196 165 K C 0.737 177.553 176.600 0.360 0.000 1.023 165 K CA 0.447 56.860 56.287 0.210 0.000 1.122 165 K CB 0.521 33.109 32.500 0.146 0.000 0.850 165 K HN 0.217 nan 8.250 nan 0.000 0.521 166 G N 1.600 110.548 108.800 0.247 0.000 2.198 166 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.257 166 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.257 166 G C -0.413 174.526 174.900 0.064 0.000 1.042 166 G CA -0.268 44.911 45.100 0.132 0.000 0.791 166 G HN 0.179 nan 8.290 nan 0.000 0.502 167 F N 1.060 121.019 119.950 0.015 0.000 2.480 167 F HA 0.654 5.178 4.527 -0.005 0.000 0.329 167 F C 0.907 176.715 175.800 0.014 0.000 1.091 167 F CA -0.775 57.233 58.000 0.013 0.000 0.972 167 F CB 2.128 41.136 39.000 0.013 0.000 1.150 167 F HN 0.250 nan 8.300 nan 0.000 0.467 168 S N 2.745 118.520 115.700 0.126 0.000 2.422 168 S HA 0.786 5.253 4.470 -0.004 0.000 0.298 168 S C -0.718 173.938 174.600 0.092 0.000 1.118 168 S CA -0.574 57.675 58.200 0.082 0.000 1.083 168 S CB 0.599 63.816 63.200 0.028 0.000 0.971 168 S HN 0.621 nan 8.310 nan 0.000 0.478 169 V N 0.129 120.093 119.914 0.083 0.000 3.130 169 V HA 0.737 4.855 4.120 -0.004 0.000 0.310 169 V C -1.070 175.057 176.094 0.054 0.000 1.158 169 V CA -1.241 61.098 62.300 0.064 0.000 1.029 169 V CB 2.015 33.875 31.823 0.061 0.000 1.057 169 V HN 0.965 nan 8.190 nan 0.000 0.436 170 N N 0.583 119.308 118.700 0.042 0.000 2.314 170 N HA 0.316 5.053 4.740 -0.004 0.000 0.304 170 N C 0.201 175.749 175.510 0.064 0.000 1.073 170 N CA -0.662 52.423 53.050 0.058 0.000 0.822 170 N CB 2.378 40.892 38.487 0.045 0.000 1.280 170 N HN 0.718 nan 8.380 nan 0.000 0.489 171 F N 1.911 121.829 119.950 -0.053 0.000 2.063 171 F HA -0.227 4.300 4.527 0.001 0.000 0.298 171 F C 1.994 177.767 175.800 -0.045 0.000 1.109 171 F CA 1.919 59.876 58.000 -0.072 0.000 1.212 171 F CB 0.043 38.974 39.000 -0.115 0.000 0.973 171 F HN 0.509 nan 8.300 nan 0.000 0.480 172 E N 0.197 120.396 120.200 -0.002 0.000 2.130 172 E HA -0.275 4.073 4.350 -0.004 0.000 0.196 172 E C 2.343 178.846 176.600 -0.161 0.000 0.998 172 E CA 1.429 57.767 56.400 -0.102 0.000 0.806 172 E CB -0.631 29.079 29.700 0.016 0.000 0.738 172 E HN 0.495 nan 8.360 nan 0.000 0.459 173 R N 0.668 121.105 120.500 -0.106 0.000 2.073 173 R HA -0.086 4.251 4.340 -0.004 0.000 0.234 173 R C 2.594 178.811 176.300 -0.139 0.000 1.134 173 R CA 1.060 57.104 56.100 -0.093 0.000 0.952 173 R CB -0.271 30.000 30.300 -0.048 0.000 0.850 173 R HN 0.134 nan 8.270 nan 0.000 0.433 174 L N 0.693 121.806 121.223 -0.182 0.000 2.042 174 L HA -0.203 4.135 4.340 -0.004 0.000 0.210 174 L C 2.532 179.245 176.870 -0.262 0.000 1.076 174 L CA 0.746 55.468 54.840 -0.197 0.000 0.749 174 L CB -0.584 41.362 42.059 -0.188 0.000 0.893 174 L HN 0.284 nan 8.230 nan 0.000 0.432 175 L N 0.345 121.308 121.223 -0.433 0.000 2.017 175 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 175 L C 2.694 179.439 176.870 -0.208 0.000 1.073 175 L CA 2.024 56.626 54.840 -0.396 0.000 0.745 175 L CB -0.750 40.959 42.059 -0.583 0.000 0.894 175 L HN 0.139 nan 8.230 nan 0.000 0.432 176 A N -0.772 121.943 122.820 -0.174 0.000 1.883 176 A HA -0.263 4.055 4.320 -0.004 0.000 0.217 176 A C 2.174 179.704 177.584 -0.089 0.000 1.186 176 A CA 1.991 53.965 52.037 -0.104 0.000 0.624 176 A CB -0.742 18.209 19.000 -0.081 0.000 0.822 176 A HN 0.618 nan 8.150 nan 0.000 0.444 177 E N -0.451 119.691 120.200 -0.097 0.000 2.058 177 E HA -0.191 4.156 4.350 -0.004 0.000 0.194 177 E C 1.918 178.473 176.600 -0.075 0.000 0.997 177 E CA 1.462 57.815 56.400 -0.078 0.000 0.801 177 E CB -0.330 29.324 29.700 -0.076 0.000 0.746 177 E HN 0.724 nan 8.360 nan 0.000 0.450 178 I N 1.022 121.538 120.570 -0.089 0.000 2.315 178 I HA -0.266 3.901 4.170 -0.004 0.000 0.248 178 I C 2.357 178.438 176.117 -0.060 0.000 1.117 178 I CA 1.077 62.333 61.300 -0.075 0.000 1.404 178 I CB -0.191 37.759 38.000 -0.083 0.000 1.071 178 I HN 0.023 nan 8.210 nan 0.000 0.419 179 K N 0.444 120.806 120.400 -0.063 0.000 2.026 179 K HA -0.237 4.081 4.320 -0.004 0.000 0.208 179 K C 2.105 178.681 176.600 -0.040 0.000 1.048 179 K CA 1.558 57.818 56.287 -0.045 0.000 0.929 179 K CB -0.170 32.303 32.500 -0.045 0.000 0.713 179 K HN 0.103 nan 8.250 nan 0.000 0.439 180 E N 1.324 121.497 120.200 -0.046 0.000 2.085 180 E HA -0.181 4.167 4.350 -0.004 0.000 0.194 180 E C 1.877 178.450 176.600 -0.044 0.000 0.994 180 E CA 1.540 57.915 56.400 -0.042 0.000 0.801 180 E CB 0.057 29.731 29.700 -0.043 0.000 0.743 180 E HN 0.148 nan 8.360 nan 0.000 0.453 181 R N 0.028 120.498 120.500 -0.049 0.000 2.073 181 R HA -0.069 4.268 4.340 -0.004 0.000 0.229 181 R C 1.979 178.252 176.300 -0.045 0.000 1.120 181 R CA 1.354 57.422 56.100 -0.053 0.000 0.967 181 R CB -0.175 30.089 30.300 -0.059 0.000 0.862 181 R HN 0.227 nan 8.270 nan 0.000 0.436 182 D N 0.601 120.980 120.400 -0.036 0.000 2.123 182 D HA -0.185 4.452 4.640 -0.004 0.000 0.196 182 D C 1.490 177.779 176.300 -0.019 0.000 0.992 182 D CA 1.175 55.163 54.000 -0.021 0.000 0.833 182 D CB -0.311 40.481 40.800 -0.013 0.000 0.954 182 D HN 0.154 nan 8.370 nan 0.000 0.455 183 D N 0.232 120.617 120.400 -0.024 0.000 2.104 183 D HA -0.116 4.522 4.640 -0.004 0.000 0.194 183 D C 2.128 178.412 176.300 -0.027 0.000 0.994 183 D CA 0.802 54.789 54.000 -0.022 0.000 0.830 183 D CB 0.239 41.025 40.800 -0.024 0.000 0.959 183 D HN 0.216 nan 8.370 nan 0.000 0.452 184 R N 0.364 120.842 120.500 -0.036 0.000 2.057 184 R HA -0.069 4.269 4.340 -0.004 0.000 0.229 184 R C 1.955 178.228 176.300 -0.045 0.000 1.136 184 R CA 1.126 57.200 56.100 -0.044 0.000 0.952 184 R CB -0.163 30.102 30.300 -0.059 0.000 0.848 184 R HN 0.152 nan 8.270 nan 0.000 0.430 185 D N 0.639 121.011 120.400 -0.046 0.000 2.117 185 D HA -0.117 4.520 4.640 -0.004 0.000 0.197 185 D C 1.933 178.221 176.300 -0.020 0.000 0.987 185 D CA 1.185 55.159 54.000 -0.042 0.000 0.829 185 D CB -0.153 40.619 40.800 -0.047 0.000 0.961 185 D HN 0.189 nan 8.370 nan 0.000 0.460 186 R N 0.214 120.709 120.500 -0.009 0.000 2.189 186 R HA 0.083 4.420 4.340 -0.004 0.000 0.218 186 R C 1.159 177.451 176.300 -0.013 0.000 1.074 186 R CA 0.581 56.681 56.100 0.001 0.000 0.991 186 R CB 0.108 30.414 30.300 0.010 0.000 0.883 186 R HN 0.164 nan 8.270 nan 0.000 0.457 187 N N 0.409 119.098 118.700 -0.018 0.000 2.184 187 N HA -0.007 4.730 4.740 -0.004 0.000 0.206 187 N C 0.139 175.637 175.510 -0.021 0.000 1.151 187 N CA -0.152 52.886 53.050 -0.020 0.000 0.878 187 N CB 0.539 39.015 38.487 -0.018 0.000 1.014 187 N HN 0.071 nan 8.380 nan 0.000 0.512 188 R N 1.190 121.676 120.500 -0.024 0.000 2.619 188 R HA -0.004 4.333 4.340 -0.004 0.000 0.268 188 R C 1.252 177.541 176.300 -0.018 0.000 0.990 188 R CA 0.350 56.434 56.100 -0.026 0.000 1.092 188 R CB 0.529 30.807 30.300 -0.036 0.000 0.935 188 R HN 0.064 nan 8.270 nan 0.000 0.415 189 A N 4.645 127.456 122.820 -0.014 0.000 1.898 189 A HA 0.001 4.318 4.320 -0.004 0.000 0.216 189 A C 0.511 178.093 177.584 -0.004 0.000 1.181 189 A CA 0.968 53.000 52.037 -0.007 0.000 0.620 189 A CB 0.156 19.155 19.000 -0.001 0.000 0.819 189 A HN 0.409 nan 8.150 nan 0.000 0.442 190 V N -0.683 119.230 119.914 -0.003 0.000 2.439 190 V HA 0.545 4.662 4.120 -0.004 0.000 0.282 190 V C 0.925 177.018 176.094 -0.002 0.000 1.039 190 V CA -0.157 62.145 62.300 0.003 0.000 0.913 190 V CB 0.435 32.267 31.823 0.015 0.000 0.983 190 V HN 1.219 nan 8.190 nan 0.000 0.460 191 A N 5.502 128.323 122.820 0.002 0.000 2.511 191 A HA -0.110 4.207 4.320 -0.004 0.000 0.297 191 A C -1.327 176.253 177.584 -0.006 0.000 1.476 191 A CA 0.330 52.368 52.037 0.001 0.000 0.757 191 A CB -1.696 17.309 19.000 0.008 0.000 1.072 191 A HN 0.676 nan 8.150 nan 0.000 0.413 192 P HA 0.279 nan 4.420 nan 0.000 0.271 192 P C 0.036 177.342 177.300 0.011 0.000 1.233 192 P CA -0.370 62.725 63.100 -0.009 0.000 0.789 192 P CB 0.639 32.330 31.700 -0.016 0.000 0.951 193 L N 3.336 124.575 121.223 0.026 0.000 2.375 193 L HA 0.252 4.590 4.340 -0.004 0.000 0.276 193 L C -0.352 176.573 176.870 0.092 0.000 1.162 193 L CA -0.186 54.714 54.840 0.100 0.000 0.991 193 L CB -0.976 41.143 42.059 0.100 0.000 1.315 193 L HN 0.194 nan 8.230 nan 0.000 0.431 194 V N 2.773 122.686 119.914 -0.001 0.000 3.049 194 V HA 0.785 4.902 4.120 -0.004 0.000 0.309 194 V C -2.662 173.139 176.094 -0.490 0.000 1.148 194 V CA -1.662 60.477 62.300 -0.270 0.000 0.990 194 V CB 1.732 33.452 31.823 -0.173 0.000 1.039 194 V HN 0.494 nan 8.190 nan 0.000 0.430 195 P HA 0.398 nan 4.420 nan 0.000 0.274 195 P C -0.162 176.995 177.300 -0.238 0.000 1.231 195 P CA 0.177 62.856 63.100 -0.701 0.000 0.790 195 P CB 1.225 32.460 31.700 -0.776 0.000 0.951 196 A N 2.166 124.943 122.820 -0.072 0.000 2.332 196 A HA 0.443 4.761 4.320 -0.004 0.000 0.258 196 A C 1.737 179.304 177.584 -0.028 0.000 1.087 196 A CA 0.196 52.221 52.037 -0.020 0.000 0.802 196 A CB -0.243 18.783 19.000 0.044 0.000 1.042 196 A HN 0.590 nan 8.150 nan 0.000 0.489 197 A N 0.936 123.746 122.820 -0.017 0.000 1.903 197 A HA -0.207 4.111 4.320 -0.004 0.000 0.219 197 A C 1.443 179.030 177.584 0.005 0.000 1.191 197 A CA 2.141 54.170 52.037 -0.014 0.000 0.638 197 A CB -0.557 18.442 19.000 -0.003 0.000 0.823 197 A HN 0.912 nan 8.150 nan 0.000 0.451 198 D N -0.522 119.897 120.400 0.033 0.000 2.358 198 D HA 0.387 5.025 4.640 -0.004 0.000 0.224 198 D C 0.444 176.797 176.300 0.088 0.000 1.123 198 D CA 0.486 54.523 54.000 0.061 0.000 0.833 198 D CB -0.292 40.555 40.800 0.077 0.000 0.946 198 D HN 0.379 nan 8.370 nan 0.000 0.505 199 A N 1.163 124.019 122.820 0.059 0.000 2.354 199 A HA 0.361 4.679 4.320 -0.004 0.000 0.269 199 A C 0.108 177.696 177.584 0.008 0.000 1.109 199 A CA -0.646 51.437 52.037 0.078 0.000 0.800 199 A CB 0.710 19.766 19.000 0.093 0.000 1.045 199 A HN 0.372 nan 8.150 nan 0.000 0.489 200 L N 4.555 125.745 121.223 -0.055 0.000 2.283 200 L HA 0.327 4.664 4.340 -0.004 0.000 0.287 200 L C -0.557 176.262 176.870 -0.085 0.000 1.073 200 L CA 0.114 54.798 54.840 -0.259 0.000 0.822 200 L CB 0.394 41.985 42.059 -0.781 0.000 1.186 200 L HN 0.433 nan 8.230 nan 0.000 0.436 201 V N 7.350 127.239 119.914 -0.042 0.000 2.455 201 V HA 0.281 4.399 4.120 -0.004 0.000 0.273 201 V C 0.465 176.570 176.094 0.018 0.000 1.045 201 V CA -0.338 61.995 62.300 0.056 0.000 0.976 201 V CB 1.303 33.151 31.823 0.042 0.000 0.993 201 V HN 0.589 nan 8.190 nan 0.000 0.475 202 L N 4.574 125.822 121.223 0.041 0.000 2.362 202 L HA 0.570 4.908 4.340 -0.004 0.000 0.275 202 L C -0.250 176.629 176.870 0.016 0.000 0.998 202 L CA -0.389 54.452 54.840 0.002 0.000 0.820 202 L CB 2.115 44.160 42.059 -0.023 0.000 1.270 202 L HN 0.572 nan 8.230 nan 0.000 0.415 203 D N 1.237 121.641 120.400 0.008 0.000 2.303 203 D HA 0.159 4.797 4.640 -0.004 0.000 0.236 203 D C 0.331 176.627 176.300 -0.007 0.000 1.068 203 D CA -0.139 53.866 54.000 0.009 0.000 0.830 203 D CB 1.865 42.674 40.800 0.014 0.000 1.109 203 D HN 0.555 nan 8.370 nan 0.000 0.496 204 S N 1.666 117.357 115.700 -0.015 0.000 2.568 204 S HA 0.013 4.480 4.470 -0.004 0.000 0.232 204 S C 1.422 176.012 174.600 -0.017 0.000 0.975 204 S CA -0.262 57.925 58.200 -0.020 0.000 0.949 204 S CB 0.351 63.533 63.200 -0.030 0.000 0.829 204 S HN 0.413 nan 8.310 nan 0.000 0.479 205 T N 3.106 117.654 114.554 -0.009 0.000 2.653 205 T HA -0.135 4.212 4.350 -0.004 0.000 0.268 205 T C 1.678 176.369 174.700 -0.015 0.000 1.035 205 T CA 2.339 64.436 62.100 -0.005 0.000 1.154 205 T CB -0.698 68.173 68.868 0.005 0.000 0.862 205 T HN 0.823 nan 8.240 nan 0.000 0.441 206 T N -1.302 113.243 114.554 -0.015 0.000 3.200 206 T HA 0.508 4.856 4.350 -0.004 0.000 0.284 206 T C 0.170 174.858 174.700 -0.021 0.000 1.009 206 T CA -0.364 61.723 62.100 -0.021 0.000 0.907 206 T CB -0.177 68.681 68.868 -0.018 0.000 1.120 206 T HN 0.150 nan 8.240 nan 0.000 0.534 207 L N 2.944 124.155 121.223 -0.020 0.000 2.325 207 L HA 0.571 4.908 4.340 -0.004 0.000 0.279 207 L C 0.786 177.642 176.870 -0.023 0.000 1.054 207 L CA -0.910 53.918 54.840 -0.020 0.000 0.804 207 L CB 1.686 43.734 42.059 -0.019 0.000 1.200 207 L HN 0.370 nan 8.230 nan 0.000 0.436 208 S N 2.243 117.930 115.700 -0.021 0.000 2.614 208 S HA 0.276 4.744 4.470 -0.004 0.000 0.265 208 S C 1.239 175.826 174.600 -0.021 0.000 1.303 208 S CA -0.671 57.516 58.200 -0.022 0.000 1.000 208 S CB 0.946 64.134 63.200 -0.020 0.000 0.935 208 S HN 0.521 nan 8.310 nan 0.000 0.551 209 I N 0.847 121.404 120.570 -0.021 0.000 2.163 209 I HA -0.163 4.004 4.170 -0.004 0.000 0.243 209 I C 2.600 178.705 176.117 -0.019 0.000 1.085 209 I CA 1.412 62.700 61.300 -0.020 0.000 1.347 209 I CB -0.519 37.470 38.000 -0.018 0.000 1.044 209 I HN 0.683 nan 8.210 nan 0.000 0.408 210 E N 0.744 120.933 120.200 -0.017 0.000 2.160 210 E HA -0.263 4.084 4.350 -0.004 0.000 0.195 210 E C 2.154 178.745 176.600 -0.016 0.000 0.991 210 E CA 1.320 57.710 56.400 -0.017 0.000 0.810 210 E CB -0.252 29.439 29.700 -0.015 0.000 0.742 210 E HN 0.638 nan 8.360 nan 0.000 0.466 211 Q N 0.088 119.878 119.800 -0.016 0.000 2.123 211 Q HA -0.073 4.264 4.340 -0.004 0.000 0.199 211 Q C 2.399 178.390 176.000 -0.015 0.000 0.966 211 Q CA 0.981 56.776 55.803 -0.015 0.000 0.845 211 Q CB 0.116 28.844 28.738 -0.015 0.000 0.907 211 Q HN 0.097 nan 8.270 nan 0.000 0.439 212 V N 1.065 120.969 119.914 -0.017 0.000 2.261 212 V HA -0.274 3.843 4.120 -0.004 0.000 0.246 212 V C 2.143 178.228 176.094 -0.015 0.000 1.047 212 V CA 1.643 63.932 62.300 -0.018 0.000 1.015 212 V CB -0.494 31.315 31.823 -0.023 0.000 0.642 212 V HN 0.344 nan 8.190 nan 0.000 0.446 213 I N 0.039 120.599 120.570 -0.017 0.000 2.127 213 I HA -0.303 3.864 4.170 -0.004 0.000 0.241 213 I C 2.636 178.744 176.117 -0.016 0.000 1.075 213 I CA 2.162 63.451 61.300 -0.019 0.000 1.334 213 I CB -0.468 37.518 38.000 -0.023 0.000 1.040 213 I HN 0.440 nan 8.210 nan 0.000 0.405 214 E N 1.344 121.535 120.200 -0.015 0.000 2.049 214 E HA -0.290 4.058 4.350 -0.004 0.000 0.198 214 E C 2.223 178.822 176.600 -0.001 0.000 1.007 214 E CA 1.517 57.910 56.400 -0.012 0.000 0.809 214 E CB 0.086 29.779 29.700 -0.011 0.000 0.749 214 E HN 0.241 nan 8.360 nan 0.000 0.450 215 K N 0.033 120.435 120.400 0.003 0.000 2.026 215 K HA -0.131 4.187 4.320 -0.004 0.000 0.208 215 K C 2.089 178.717 176.600 0.045 0.000 1.048 215 K CA 1.131 57.427 56.287 0.015 0.000 0.929 215 K CB -0.502 31.996 32.500 -0.002 0.000 0.713 215 K HN 0.239 nan 8.250 nan 0.000 0.439 216 A N 1.374 124.216 122.820 0.036 0.000 1.877 216 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 216 A C 2.352 179.978 177.584 0.070 0.000 1.186 216 A CA 1.318 53.398 52.037 0.071 0.000 0.620 216 A CB -0.702 18.319 19.000 0.035 0.000 0.822 216 A HN 0.214 nan 8.150 nan 0.000 0.443 217 L N -0.835 120.393 121.223 0.008 0.000 2.131 217 L HA -0.233 4.104 4.340 -0.004 0.000 0.210 217 L C 2.888 179.744 176.870 -0.023 0.000 1.092 217 L CA 1.711 56.528 54.840 -0.038 0.000 0.759 217 L CB -0.424 41.598 42.059 -0.062 0.000 0.903 217 L HN 0.630 nan 8.230 nan 0.000 0.435 218 Q N -0.562 119.248 119.800 0.016 0.000 2.079 218 Q HA -0.266 4.071 4.340 -0.004 0.000 0.200 218 Q C 2.247 178.283 176.000 0.060 0.000 0.974 218 Q CA 1.776 57.594 55.803 0.025 0.000 0.840 218 Q CB -0.206 28.554 28.738 0.037 0.000 0.898 218 Q HN 0.561 nan 8.270 nan 0.000 0.430 219 Y N -0.027 120.256 120.300 -0.027 0.000 2.163 219 Y HA -0.135 4.413 4.550 -0.003 0.000 0.288 219 Y C 2.115 178.003 175.900 -0.020 0.000 1.136 219 Y CA 1.452 59.542 58.100 -0.016 0.000 1.147 219 Y CB -0.254 38.201 38.460 -0.007 0.000 0.987 219 Y HN 0.235 nan 8.280 nan 0.000 0.509 220 A N 0.825 123.560 122.820 -0.141 0.000 1.933 220 A HA -0.183 4.134 4.320 -0.004 0.000 0.218 220 A C 2.199 179.655 177.584 -0.213 0.000 1.175 220 A CA 1.729 53.627 52.037 -0.231 0.000 0.628 220 A CB -0.598 18.323 19.000 -0.132 0.000 0.814 220 A HN 0.541 nan 8.150 nan 0.000 0.444 221 R N -1.280 119.128 120.500 -0.153 0.000 2.189 221 R HA -0.089 4.249 4.340 -0.004 0.000 0.218 221 R C 2.302 178.536 176.300 -0.109 0.000 1.074 221 R CA 1.271 57.295 56.100 -0.126 0.000 0.991 221 R CB -0.093 30.148 30.300 -0.098 0.000 0.883 221 R HN 0.639 nan 8.270 nan 0.000 0.457 222 Q N 1.078 120.800 119.800 -0.129 0.000 2.062 222 Q HA -0.080 4.257 4.340 -0.004 0.000 0.196 222 Q C 1.729 177.649 176.000 -0.132 0.000 0.967 222 Q CA 1.563 57.304 55.803 -0.103 0.000 0.832 222 Q CB 0.155 28.852 28.738 -0.069 0.000 0.899 222 Q HN 0.018 nan 8.270 nan 0.000 0.442 223 K N -1.116 119.140 120.400 -0.239 0.000 2.305 223 K HA 0.063 4.381 4.320 -0.004 0.000 0.199 223 K C 1.394 177.920 176.600 -0.124 0.000 1.047 223 K CA 0.403 56.566 56.287 -0.207 0.000 0.976 223 K CB 0.265 32.550 32.500 -0.357 0.000 0.765 223 K HN 0.217 nan 8.250 nan 0.000 0.474 224 L N -0.237 120.918 121.223 -0.114 0.000 2.924 224 L HA 0.296 4.634 4.340 -0.004 0.000 0.172 224 L C 0.924 177.782 176.870 -0.020 0.000 1.292 224 L CA 0.232 55.048 54.840 -0.039 0.000 0.870 224 L CB -0.515 41.541 42.059 -0.005 0.000 1.305 224 L HN 0.101 nan 8.230 nan 0.000 0.535 225 A N 0.000 122.797 122.820 -0.039 0.000 2.254 225 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 225 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 225 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486