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 3mxt_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXQVITSVKE AKQIVKDWKS HQLSIGYVPT XGFLHDGHLS LVKHAKTQDK DATA SEQUENCE VIVSIFVNPX QFGPNEDFSS YPRDLERDIK XCQDNGVDXV FIPDATQXYL DATA SEQUENCE KNFSTYVDXN TITDKLCGAK RPGHFRGVCT VLTKFFNILN PDIVYXGQKD DATA SEQUENCE AQQCVVVRHX VDDLNFDLKI QICPIIREED GLAKSSRNVY LSKEERKASL DATA SEQUENCE AISQSIFLAE KLVREGEKNT SKIIQAXKDI LEKEKLIKID YIELVDFNTX DATA SEQUENCE ENIENITDNV LGAVAAFVGK TRLIDNFLVQ GLK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.621 177.584 0.062 0.000 1.274 0 A CA 0.000 52.063 52.037 0.043 0.000 0.836 0 A CB 0.000 19.021 19.000 0.034 0.000 0.831 3 V N 3.921 123.880 119.914 0.076 0.000 2.328 3 V HA 0.483 4.603 4.120 0.000 0.000 0.278 3 V C -0.460 175.690 176.094 0.094 0.000 1.021 3 V CA -0.459 61.893 62.300 0.086 0.000 0.838 3 V CB 0.917 32.779 31.823 0.064 0.000 0.999 3 V HN 0.560 nan 8.190 nan 0.000 0.447 4 I N 4.968 125.627 120.570 0.149 0.000 2.436 4 I HA 0.353 4.523 4.170 0.000 0.000 0.289 4 I C 1.111 177.380 176.117 0.253 0.000 1.010 4 I CA -0.195 61.213 61.300 0.180 0.000 1.098 4 I CB 1.945 40.042 38.000 0.162 0.000 1.266 4 I HN 0.716 nan 8.210 nan 0.000 0.434 5 T N 0.198 114.847 114.554 0.159 0.000 3.023 5 T HA 0.144 4.495 4.350 0.000 0.000 0.253 5 T C 0.603 175.382 174.700 0.131 0.000 1.038 5 T CA -0.149 62.006 62.100 0.091 0.000 0.962 5 T CB 0.026 68.912 68.868 0.030 0.000 1.018 5 T HN 0.518 nan 8.240 nan 0.000 0.521 6 S N 0.648 116.465 115.700 0.195 0.000 2.475 6 S HA 0.589 5.060 4.470 0.000 0.000 0.298 6 S C 1.120 175.843 174.600 0.205 0.000 1.119 6 S CA -0.763 57.525 58.200 0.146 0.000 1.085 6 S CB 1.842 65.075 63.200 0.056 0.000 1.028 6 S HN -0.041 nan 8.310 nan 0.000 0.489 7 V N 3.078 123.092 119.914 0.166 0.000 2.287 7 V HA -0.203 3.917 4.120 0.000 0.000 0.248 7 V C 2.750 178.810 176.094 -0.057 0.000 1.053 7 V CA 2.310 64.659 62.300 0.081 0.000 1.027 7 V CB -0.826 31.025 31.823 0.047 0.000 0.646 7 V HN 1.055 nan 8.190 nan 0.000 0.447 8 K N 0.016 120.397 120.400 -0.033 0.000 2.063 8 K HA -0.246 4.074 4.320 0.000 0.000 0.208 8 K C 2.083 178.629 176.600 -0.089 0.000 1.048 8 K CA 2.080 58.333 56.287 -0.056 0.000 0.928 8 K CB -0.131 32.349 32.500 -0.033 0.000 0.713 8 K HN 0.600 nan 8.250 nan 0.000 0.442 9 E N -0.228 119.924 120.200 -0.079 0.000 2.152 9 E HA -0.117 4.233 4.350 0.000 0.000 0.192 9 E C 1.967 178.449 176.600 -0.197 0.000 0.983 9 E CA 0.718 57.054 56.400 -0.107 0.000 0.818 9 E CB -0.035 29.630 29.700 -0.059 0.000 0.758 9 E HN 0.420 nan 8.360 nan 0.000 0.467 10 A N 2.043 124.699 122.820 -0.274 0.000 1.902 10 A HA -0.227 4.093 4.320 0.000 0.000 0.217 10 A C 1.991 179.337 177.584 -0.396 0.000 1.181 10 A CA 1.364 53.116 52.037 -0.475 0.000 0.623 10 A CB -0.276 18.117 19.000 -1.010 0.000 0.818 10 A HN 0.024 nan 8.150 nan 0.000 0.443 11 K N -0.578 119.647 120.400 -0.292 0.000 2.032 11 K HA -0.215 4.105 4.320 0.000 0.000 0.209 11 K C 2.342 178.822 176.600 -0.200 0.000 1.048 11 K CA 1.840 58.002 56.287 -0.209 0.000 0.927 11 K CB -0.266 32.151 32.500 -0.137 0.000 0.712 11 K HN 0.647 nan 8.250 nan 0.000 0.441 12 Q N 0.463 120.148 119.800 -0.191 0.000 2.096 12 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 12 Q C 2.201 178.048 176.000 -0.254 0.000 0.982 12 Q CA 1.364 57.062 55.803 -0.175 0.000 0.850 12 Q CB -0.160 28.494 28.738 -0.139 0.000 0.901 12 Q HN 0.336 nan 8.270 nan 0.000 0.422 13 I N -0.161 120.186 120.570 -0.372 0.000 2.252 13 I HA -0.244 3.926 4.170 0.000 0.000 0.245 13 I C 2.166 177.774 176.117 -0.847 0.000 1.102 13 I CA 0.787 61.710 61.300 -0.629 0.000 1.385 13 I CB -0.174 37.374 38.000 -0.754 0.000 1.064 13 I HN 0.046 nan 8.210 nan 0.000 0.414 14 V N 1.083 120.635 119.914 -0.604 0.000 2.358 14 V HA -0.297 3.823 4.120 0.000 0.000 0.246 14 V C 2.512 178.535 176.094 -0.119 0.000 1.047 14 V CA 1.937 64.045 62.300 -0.320 0.000 1.035 14 V CB -0.680 31.037 31.823 -0.177 0.000 0.658 14 V HN 0.433 nan 8.190 nan 0.000 0.452 15 K N 0.388 120.703 120.400 -0.141 0.000 2.057 15 K HA -0.278 4.042 4.320 0.000 0.000 0.207 15 K C 1.905 178.481 176.600 -0.040 0.000 1.049 15 K CA 2.240 58.485 56.287 -0.069 0.000 0.931 15 K CB -0.292 32.161 32.500 -0.077 0.000 0.714 15 K HN 0.563 nan 8.250 nan 0.000 0.440 16 D N -0.429 119.925 120.400 -0.077 0.000 2.097 16 D HA -0.187 4.453 4.640 0.000 0.000 0.195 16 D C 1.544 177.975 176.300 0.217 0.000 0.989 16 D CA 1.264 55.274 54.000 0.016 0.000 0.827 16 D CB -0.025 40.767 40.800 -0.013 0.000 0.966 16 D HN 0.311 nan 8.370 nan 0.000 0.456 17 W N 1.177 122.530 121.300 0.088 0.000 2.338 17 W HA -0.067 4.594 4.660 0.000 0.000 0.304 17 W C 2.153 178.722 176.519 0.083 0.000 1.212 17 W CA 0.554 57.965 57.345 0.109 0.000 1.264 17 W CB -0.813 28.679 29.460 0.055 0.000 1.142 17 W HN 0.075 nan 8.180 nan 0.000 0.512 18 K N 0.445 120.997 120.400 0.253 0.000 2.147 18 K HA -0.111 4.209 4.320 0.000 0.000 0.205 18 K C 1.981 178.610 176.600 0.048 0.000 1.049 18 K CA 1.579 57.944 56.287 0.130 0.000 0.936 18 K CB -1.001 31.547 32.500 0.081 0.000 0.722 18 K HN 0.235 nan 8.250 nan 0.000 0.446 19 S N 0.391 116.078 115.700 -0.022 0.000 2.507 19 S HA -0.116 4.354 4.470 0.000 0.000 0.235 19 S C 1.139 175.533 174.600 -0.344 0.000 0.988 19 S CA 0.724 58.805 58.200 -0.198 0.000 0.944 19 S CB -0.314 62.709 63.200 -0.295 0.000 0.762 19 S HN 0.298 nan 8.310 nan 0.000 0.526 20 H N 0.441 119.559 119.070 0.080 0.000 2.528 20 H HA 0.318 4.874 4.556 0.000 0.000 0.282 20 H C -0.066 175.291 175.328 0.049 0.000 1.097 20 H CA 0.073 56.159 56.048 0.064 0.000 1.121 20 H CB 0.150 29.959 29.762 0.078 0.000 1.590 20 H HN 0.347 nan 8.280 nan 0.000 0.553 21 Q N 0.384 120.247 119.800 0.105 0.000 2.457 21 Q HA -0.177 4.163 4.340 0.000 0.000 0.283 21 Q C -0.520 175.525 176.000 0.075 0.000 1.234 21 Q CA 0.384 56.232 55.803 0.075 0.000 0.877 21 Q CB -2.140 26.629 28.738 0.052 0.000 1.250 21 Q HN 0.500 nan 8.270 nan 0.000 0.481 22 L N 0.297 121.578 121.223 0.096 0.000 2.326 22 L HA 0.446 4.786 4.340 0.000 0.000 0.278 22 L C 0.834 177.725 176.870 0.035 0.000 1.092 22 L CA -0.492 54.370 54.840 0.037 0.000 0.810 22 L CB 1.210 43.260 42.059 -0.015 0.000 1.153 22 L HN 0.251 nan 8.230 nan 0.000 0.439 23 S N 2.966 118.668 115.700 0.005 0.000 2.601 23 S HA 0.634 5.105 4.470 0.000 0.000 0.271 23 S C -0.399 174.207 174.600 0.011 0.000 1.305 23 S CA -0.695 57.519 58.200 0.023 0.000 1.022 23 S CB 1.221 64.436 63.200 0.026 0.000 0.940 23 S HN 0.435 nan 8.310 nan 0.000 0.525 24 I N 1.486 122.094 120.570 0.064 0.000 2.436 24 I HA 0.497 4.667 4.170 0.000 0.000 0.289 24 I C 0.541 176.748 176.117 0.151 0.000 1.010 24 I CA -0.678 60.680 61.300 0.095 0.000 1.098 24 I CB 1.899 40.002 38.000 0.172 0.000 1.266 24 I HN 0.880 nan 8.210 nan 0.000 0.434 25 G N 4.932 113.838 108.800 0.178 0.000 2.379 25 G HA2 0.499 4.459 3.960 0.000 0.000 0.327 25 G HA3 0.499 4.459 3.960 0.000 0.000 0.327 25 G C -1.855 173.265 174.900 0.367 0.000 1.145 25 G CA -0.228 45.069 45.100 0.330 0.000 0.905 25 G HN 0.435 nan 8.290 nan 0.000 0.466 26 Y N 2.408 122.874 120.300 0.276 0.000 2.391 26 Y HA 0.577 5.127 4.550 0.000 0.000 0.341 26 Y C -1.139 174.906 175.900 0.242 0.000 0.965 26 Y CA -1.584 56.639 58.100 0.205 0.000 1.067 26 Y CB 2.289 40.844 38.460 0.158 0.000 1.199 26 Y HN 0.378 nan 8.280 nan 0.000 0.450 27 V N 9.064 128.872 119.914 -0.177 0.000 2.305 27 V HA 0.376 4.496 4.120 0.000 0.000 0.275 27 V C -2.423 173.364 176.094 -0.513 0.000 1.020 27 V CA -1.741 60.405 62.300 -0.256 0.000 0.811 27 V CB 1.126 32.935 31.823 -0.022 0.000 1.031 27 V HN 0.637 nan 8.190 nan 0.000 0.439 28 P HA 0.362 nan 4.420 nan 0.000 0.281 28 P C -0.207 177.000 177.300 -0.156 0.000 1.252 28 P CA 0.325 63.118 63.100 -0.512 0.000 0.778 28 P CB 1.545 32.999 31.700 -0.410 0.000 0.895 32 F N 0.107 120.043 119.950 -0.022 0.000 2.773 32 F HA -0.160 4.367 4.527 0.000 0.000 0.251 32 F C 0.505 176.288 175.800 -0.028 0.000 1.020 32 F CA -0.025 57.963 58.000 -0.020 0.000 0.924 32 F CB -0.967 38.014 39.000 -0.032 0.000 0.919 32 F HN 0.422 nan 8.300 nan 0.000 0.846 33 L N 2.733 123.812 121.223 -0.240 0.000 2.452 33 L HA 0.361 4.701 4.340 0.000 0.000 0.267 33 L C 0.658 177.496 176.870 -0.053 0.000 1.188 33 L CA -0.086 54.588 54.840 -0.276 0.000 0.821 33 L CB 0.685 42.561 42.059 -0.306 0.000 1.102 33 L HN 0.562 nan 8.230 nan 0.000 0.470 34 H N -2.068 117.200 119.070 0.330 0.000 2.959 34 H HA 0.329 4.885 4.556 0.000 0.000 0.296 34 H C -0.284 175.102 175.328 0.098 0.000 1.421 34 H CA -0.981 55.140 56.048 0.123 0.000 1.206 34 H CB 0.276 30.090 29.762 0.087 0.000 1.891 34 H HN 0.343 nan 8.280 nan 0.000 0.573 35 D N -0.116 120.465 120.400 0.302 0.000 2.263 35 D HA -0.049 4.591 4.640 0.000 0.000 0.208 35 D C 2.144 178.558 176.300 0.190 0.000 0.971 35 D CA 1.539 55.642 54.000 0.172 0.000 0.867 35 D CB -0.650 40.206 40.800 0.093 0.000 0.929 35 D HN 0.772 nan 8.370 nan 0.000 0.492 36 G N 0.092 109.113 108.800 0.369 0.000 2.421 36 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 36 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 36 G C 1.300 176.208 174.900 0.014 0.000 1.171 36 G CA 0.817 46.024 45.100 0.179 0.000 0.775 36 G HN 0.383 nan 8.290 nan 0.000 0.543 37 H N 0.037 119.098 119.070 -0.015 0.000 2.357 37 H HA 0.123 4.679 4.556 0.000 0.000 0.301 37 H C 2.612 177.923 175.328 -0.029 0.000 1.082 37 H CA 0.942 56.937 56.048 -0.088 0.000 1.342 37 H CB -0.095 29.532 29.762 -0.226 0.000 1.389 37 H HN 0.190 nan 8.280 nan 0.000 0.511 38 L N -0.277 121.010 121.223 0.106 0.000 2.131 38 L HA -0.204 4.137 4.340 0.000 0.000 0.210 38 L C 2.593 179.484 176.870 0.035 0.000 1.092 38 L CA 1.233 56.104 54.840 0.051 0.000 0.759 38 L CB -0.463 41.619 42.059 0.039 0.000 0.903 38 L HN 0.315 nan 8.230 nan 0.000 0.435 39 S N 0.306 116.044 115.700 0.064 0.000 2.382 39 S HA -0.129 4.341 4.470 0.000 0.000 0.228 39 S C 2.000 176.698 174.600 0.163 0.000 1.027 39 S CA 0.977 59.227 58.200 0.084 0.000 0.991 39 S CB -0.116 63.157 63.200 0.122 0.000 0.823 39 S HN 0.334 nan 8.310 nan 0.000 0.469 40 L N 0.943 122.247 121.223 0.136 0.000 2.046 40 L HA -0.051 4.290 4.340 0.000 0.000 0.208 40 L C 2.552 179.398 176.870 -0.040 0.000 1.077 40 L CA 1.031 55.938 54.840 0.113 0.000 0.747 40 L CB -0.824 41.300 42.059 0.109 0.000 0.896 40 L HN 0.226 nan 8.230 nan 0.000 0.432 41 V N 0.134 120.029 119.914 -0.031 0.000 2.295 41 V HA -0.293 3.827 4.120 0.000 0.000 0.246 41 V C 2.526 178.533 176.094 -0.145 0.000 1.049 41 V CA 1.786 64.034 62.300 -0.087 0.000 1.024 41 V CB -0.562 31.239 31.823 -0.037 0.000 0.648 41 V HN 0.417 nan 8.190 nan 0.000 0.447 42 K N -1.007 119.320 120.400 -0.122 0.000 2.063 42 K HA -0.201 4.119 4.320 0.000 0.000 0.208 42 K C 2.168 178.610 176.600 -0.263 0.000 1.048 42 K CA 1.631 57.809 56.287 -0.182 0.000 0.928 42 K CB -0.311 32.070 32.500 -0.199 0.000 0.713 42 K HN 0.587 nan 8.250 nan 0.000 0.442 43 H N -0.285 118.636 119.070 -0.248 0.000 2.389 43 H HA -0.008 4.549 4.556 0.000 0.000 0.299 43 H C 2.046 176.989 175.328 -0.641 0.000 1.081 43 H CA 1.350 57.205 56.048 -0.321 0.000 1.345 43 H CB 0.043 29.669 29.762 -0.226 0.000 1.393 43 H HN 0.249 nan 8.280 nan 0.000 0.520 44 A N 1.388 123.711 122.820 -0.828 0.000 2.067 44 A HA -0.094 4.226 4.320 0.000 0.000 0.219 44 A C 2.086 179.512 177.584 -0.264 0.000 1.158 44 A CA 0.763 52.295 52.037 -0.842 0.000 0.661 44 A CB -0.096 18.576 19.000 -0.546 0.000 0.801 44 A HN 0.103 nan 8.150 nan 0.000 0.452 45 K N 0.489 120.766 120.400 -0.205 0.000 2.574 45 K HA -0.076 4.244 4.320 0.000 0.000 0.193 45 K C 1.793 178.346 176.600 -0.078 0.000 1.035 45 K CA 1.392 57.608 56.287 -0.119 0.000 0.982 45 K CB -0.852 31.582 32.500 -0.111 0.000 0.795 45 K HN 0.772 nan 8.250 nan 0.000 0.491 46 T N -1.376 113.146 114.554 -0.055 0.000 3.007 46 T HA -0.059 4.291 4.350 0.000 0.000 0.270 46 T C 0.909 175.620 174.700 0.019 0.000 1.107 46 T CA 0.519 62.622 62.100 0.005 0.000 1.118 46 T CB 0.129 69.039 68.868 0.069 0.000 0.889 46 T HN -0.034 nan 8.240 nan 0.000 0.506 47 Q N 1.268 121.079 119.800 0.018 0.000 2.212 47 Q HA 0.311 4.652 4.340 0.000 0.000 0.238 47 Q C 0.679 176.646 176.000 -0.055 0.000 0.955 47 Q CA -0.598 55.214 55.803 0.014 0.000 0.906 47 Q CB 0.991 29.767 28.738 0.065 0.000 1.215 47 Q HN 0.206 nan 8.270 nan 0.000 0.478 48 D N 0.452 120.804 120.400 -0.079 0.000 2.117 48 D HA -0.071 4.569 4.640 0.000 0.000 0.198 48 D C -0.144 176.000 176.300 -0.260 0.000 0.982 48 D CA 1.494 55.407 54.000 -0.146 0.000 0.828 48 D CB 0.473 41.190 40.800 -0.138 0.000 0.967 48 D HN 0.156 nan 8.370 nan 0.000 0.464 49 K N 0.446 120.650 120.400 -0.326 0.000 2.371 49 K HA 0.486 4.806 4.320 0.000 0.000 0.251 49 K C -0.864 175.582 176.600 -0.257 0.000 0.934 49 K CA -0.751 55.217 56.287 -0.532 0.000 0.798 49 K CB 3.321 35.025 32.500 -1.327 0.000 1.204 49 K HN -0.243 nan 8.250 nan 0.000 0.427 50 V N 4.269 124.085 119.914 -0.163 0.000 2.417 50 V HA 0.495 4.615 4.120 0.000 0.000 0.291 50 V C 0.036 176.205 176.094 0.125 0.000 1.024 50 V CA -0.811 61.493 62.300 0.005 0.000 0.861 50 V CB 1.414 33.227 31.823 -0.018 0.000 0.985 50 V HN 0.578 nan 8.190 nan 0.000 0.436 51 I N 4.900 125.612 120.570 0.238 0.000 2.404 51 I HA 0.511 4.681 4.170 0.000 0.000 0.293 51 I C -0.642 175.669 176.117 0.324 0.000 0.992 51 I CA -0.856 60.633 61.300 0.315 0.000 1.149 51 I CB 2.096 40.310 38.000 0.355 0.000 1.315 51 I HN 0.250 nan 8.210 nan 0.000 0.446 52 V N 4.970 125.030 119.914 0.242 0.000 2.384 52 V HA 0.320 4.441 4.120 0.000 0.000 0.287 52 V C 0.198 176.416 176.094 0.206 0.000 1.020 52 V CA -0.491 61.913 62.300 0.173 0.000 0.850 52 V CB 1.813 33.680 31.823 0.073 0.000 0.987 52 V HN 0.885 nan 8.190 nan 0.000 0.436 53 S N 5.943 121.759 115.700 0.194 0.000 2.578 53 S HA 0.790 5.260 4.470 0.000 0.000 0.283 53 S C -0.690 173.905 174.600 -0.008 0.000 1.195 53 S CA -0.633 57.612 58.200 0.075 0.000 1.050 53 S CB 1.351 64.422 63.200 -0.215 0.000 1.012 53 S HN 0.507 nan 8.310 nan 0.000 0.511 54 I N 3.093 123.679 120.570 0.026 0.000 2.439 54 I HA 0.532 4.702 4.170 0.000 0.000 0.283 54 I C -1.430 174.807 176.117 0.200 0.000 1.023 54 I CA -0.460 60.880 61.300 0.066 0.000 1.100 54 I CB 1.483 39.508 38.000 0.041 0.000 1.238 54 I HN 0.703 nan 8.210 nan 0.000 0.445 55 F N 7.017 126.996 119.950 0.048 0.000 2.839 55 F HA 0.347 4.874 4.527 0.000 0.000 0.344 55 F C -1.174 174.704 175.800 0.130 0.000 1.242 55 F CA -0.802 57.261 58.000 0.106 0.000 1.091 55 F CB 1.240 40.388 39.000 0.246 0.000 1.374 55 F HN 0.002 nan 8.300 nan 0.000 0.553 56 V N 5.535 125.317 119.914 -0.220 0.000 2.326 56 V HA 0.082 4.202 4.120 0.000 0.000 0.249 56 V C 0.283 176.081 176.094 -0.494 0.000 1.114 56 V CA -0.315 61.821 62.300 -0.274 0.000 1.028 56 V CB -0.099 31.541 31.823 -0.305 0.000 1.170 56 V HN 0.644 nan 8.190 nan 0.000 0.494 57 N N 8.673 127.102 118.700 -0.451 0.000 2.399 57 N HA 0.181 4.921 4.740 0.000 0.000 0.259 57 N C -1.838 173.674 175.510 0.003 0.000 1.160 57 N CA -1.490 51.229 53.050 -0.552 0.000 0.946 57 N CB 0.838 39.266 38.487 -0.099 0.000 1.156 57 N HN 0.316 nan 8.380 nan 0.000 0.489 61 F N 1.171 121.117 119.950 -0.007 0.000 2.480 61 F HA 0.792 5.319 4.527 0.000 0.000 0.329 61 F C 1.047 176.828 175.800 -0.031 0.000 1.091 61 F CA -0.512 57.499 58.000 0.019 0.000 0.972 61 F CB 1.841 40.880 39.000 0.064 0.000 1.150 61 F HN 0.092 nan 8.300 nan 0.000 0.467 62 G N 1.718 110.616 108.800 0.164 0.000 2.488 62 G HA2 0.427 4.387 3.960 0.000 0.000 0.318 62 G HA3 0.427 4.387 3.960 0.000 0.000 0.318 62 G C -2.179 172.777 174.900 0.093 0.000 1.188 62 G CA -1.561 43.589 45.100 0.083 0.000 0.944 62 G HN 0.387 nan 8.290 nan 0.000 0.495 63 P HA -0.117 nan 4.420 nan 0.000 0.218 63 P C 1.419 178.749 177.300 0.050 0.000 1.148 63 P CA 1.120 64.238 63.100 0.029 0.000 0.822 63 P CB 0.179 31.883 31.700 0.006 0.000 0.784 64 N N -1.048 117.686 118.700 0.056 0.000 2.398 64 N HA -0.019 4.722 4.740 0.000 0.000 0.188 64 N C 0.483 176.048 175.510 0.091 0.000 1.122 64 N CA 0.383 53.466 53.050 0.055 0.000 0.866 64 N CB -0.105 38.407 38.487 0.040 0.000 0.970 64 N HN 0.252 nan 8.380 nan 0.000 0.462 65 E N 0.523 120.809 120.200 0.144 0.000 3.029 65 E HA 0.096 4.446 4.350 0.000 0.000 0.249 65 E C -0.355 176.399 176.600 0.256 0.000 1.089 65 E CA -0.542 55.987 56.400 0.216 0.000 1.089 65 E CB 0.361 30.218 29.700 0.262 0.000 1.428 65 E HN 0.237 nan 8.360 nan 0.000 0.555 66 D N 0.250 120.886 120.400 0.393 0.000 2.643 66 D HA -0.003 4.637 4.640 0.000 0.000 0.244 66 D C 0.765 177.199 176.300 0.223 0.000 1.257 66 D CA -0.265 53.914 54.000 0.300 0.000 0.831 66 D CB -0.384 40.615 40.800 0.331 0.000 1.043 66 D HN 0.291 nan 8.370 nan 0.000 0.488 67 F N 2.037 121.897 119.950 -0.150 0.000 2.091 67 F HA -0.231 4.296 4.527 0.000 0.000 0.299 67 F C 1.912 177.524 175.800 -0.315 0.000 1.103 67 F CA 1.632 59.195 58.000 -0.730 0.000 1.228 67 F CB -0.039 38.528 39.000 -0.721 0.000 0.984 67 F HN -0.039 nan 8.300 nan 0.000 0.477 68 S N -0.987 114.662 115.700 -0.084 0.000 2.428 68 S HA -0.101 4.369 4.470 0.000 0.000 0.230 68 S C 1.903 176.422 174.600 -0.134 0.000 1.014 68 S CA 1.147 59.269 58.200 -0.130 0.000 0.957 68 S CB -0.237 62.972 63.200 0.015 0.000 0.784 68 S HN 0.354 nan 8.310 nan 0.000 0.499 69 S N -0.014 115.648 115.700 -0.063 0.000 2.548 69 S HA 0.213 4.684 4.470 0.000 0.000 0.215 69 S C 0.230 174.871 174.600 0.068 0.000 0.976 69 S CA -0.441 57.745 58.200 -0.024 0.000 0.908 69 S CB -0.150 62.997 63.200 -0.089 0.000 0.781 69 S HN 0.559 nan 8.310 nan 0.000 0.519 70 Y N 3.922 124.172 120.300 -0.083 0.000 2.717 70 Y HA 0.087 4.637 4.550 0.000 0.000 0.330 70 Y C -2.565 173.240 175.900 -0.157 0.000 1.217 70 Y CA -1.984 56.085 58.100 -0.051 0.000 1.506 70 Y CB 0.195 38.562 38.460 -0.155 0.000 1.268 70 Y HN 0.075 nan 8.280 nan 0.000 0.561 71 P HA 0.111 nan 4.420 nan 0.000 0.264 71 P C -1.269 175.831 177.300 -0.334 0.000 1.193 71 P CA 0.469 63.114 63.100 -0.759 0.000 0.763 71 P CB 0.491 31.221 31.700 -1.616 0.000 0.810 72 R N 2.203 122.621 120.500 -0.138 0.000 2.533 72 R HA 0.514 4.854 4.340 0.000 0.000 0.288 72 R C -1.157 175.251 176.300 0.179 0.000 1.039 72 R CA -0.524 55.630 56.100 0.090 0.000 0.909 72 R CB 1.781 32.096 30.300 0.024 0.000 1.195 72 R HN 0.312 nan 8.270 nan 0.000 0.438 73 D N 4.073 124.626 120.400 0.255 0.000 2.634 73 D HA 0.096 4.736 4.640 0.000 0.000 0.236 73 D C 0.489 176.846 176.300 0.094 0.000 1.323 73 D CA -0.223 53.887 54.000 0.183 0.000 0.884 73 D CB 0.808 41.762 40.800 0.257 0.000 1.496 73 D HN 0.447 nan 8.370 nan 0.000 0.525 74 L N 1.134 122.398 121.223 0.069 0.000 2.083 74 L HA -0.095 4.246 4.340 0.000 0.000 0.209 74 L C 2.241 179.124 176.870 0.021 0.000 1.083 74 L CA 1.133 55.998 54.840 0.042 0.000 0.752 74 L CB 0.025 42.109 42.059 0.040 0.000 0.899 74 L HN 0.436 nan 8.230 nan 0.000 0.433 75 E N 0.197 120.409 120.200 0.021 0.000 2.077 75 E HA -0.276 4.074 4.350 0.000 0.000 0.193 75 E C 2.383 178.976 176.600 -0.011 0.000 0.989 75 E CA 0.999 57.404 56.400 0.008 0.000 0.800 75 E CB 0.006 29.713 29.700 0.012 0.000 0.746 75 E HN 0.242 nan 8.360 nan 0.000 0.452 76 R N 0.638 121.123 120.500 -0.025 0.000 2.096 76 R HA -0.202 4.138 4.340 0.000 0.000 0.240 76 R C 1.421 177.672 176.300 -0.082 0.000 1.139 76 R CA 2.164 58.221 56.100 -0.072 0.000 0.952 76 R CB -0.326 29.892 30.300 -0.137 0.000 0.854 76 R HN 0.200 nan 8.270 nan 0.000 0.436 77 D N 0.519 120.878 120.400 -0.070 0.000 2.117 77 D HA -0.121 4.519 4.640 0.000 0.000 0.198 77 D C 2.064 178.340 176.300 -0.040 0.000 0.982 77 D CA 1.265 55.221 54.000 -0.072 0.000 0.828 77 D CB -0.259 40.509 40.800 -0.053 0.000 0.967 77 D HN 0.341 nan 8.370 nan 0.000 0.464 78 I N 0.640 121.200 120.570 -0.016 0.000 2.226 78 I HA -0.199 3.971 4.170 0.000 0.000 0.245 78 I C 1.637 177.751 176.117 -0.006 0.000 1.100 78 I CA 0.722 62.022 61.300 -0.000 0.000 1.374 78 I CB -0.148 37.859 38.000 0.012 0.000 1.057 78 I HN -0.047 nan 8.210 nan 0.000 0.413 82 Q N 2.199 122.002 119.800 0.004 0.000 2.061 82 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 82 Q C 1.084 177.084 176.000 -0.001 0.000 0.984 82 Q CA 2.577 58.384 55.803 0.007 0.000 0.846 82 Q CB -0.191 28.551 28.738 0.007 0.000 0.902 82 Q HN 0.657 nan 8.270 nan 0.000 0.421 83 D N -0.538 119.857 120.400 -0.008 0.000 2.348 83 D HA -0.049 4.591 4.640 0.000 0.000 0.216 83 D C 0.452 176.743 176.300 -0.015 0.000 0.970 83 D CA 0.617 54.610 54.000 -0.011 0.000 0.889 83 D CB -0.042 40.750 40.800 -0.014 0.000 0.912 83 D HN 0.355 nan 8.370 nan 0.000 0.524 84 N N -0.474 118.217 118.700 -0.015 0.000 2.200 84 N HA 0.149 4.889 4.740 0.000 0.000 0.224 84 N C 0.746 176.242 175.510 -0.024 0.000 1.179 84 N CA 0.278 53.316 53.050 -0.021 0.000 0.877 84 N CB 1.744 40.218 38.487 -0.021 0.000 1.072 84 N HN 0.086 nan 8.380 nan 0.000 0.519 85 G N 0.971 109.761 108.800 -0.018 0.000 2.160 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 85 G C 0.075 174.965 174.900 -0.017 0.000 1.022 85 G CA -0.093 44.995 45.100 -0.021 0.000 0.741 85 G HN 0.152 nan 8.290 nan 0.000 0.508 86 V N 1.288 121.203 119.914 0.002 0.000 2.637 86 V HA 0.250 4.370 4.120 0.000 0.000 0.296 86 V C 0.890 177.015 176.094 0.050 0.000 1.046 86 V CA -0.242 62.073 62.300 0.026 0.000 1.066 86 V CB 1.051 32.900 31.823 0.043 0.000 0.968 86 V HN 0.363 nan 8.190 nan 0.000 0.483 90 F N 6.666 126.659 119.950 0.072 0.000 2.361 90 F HA 0.719 5.246 4.527 0.000 0.000 0.364 90 F C -0.061 175.791 175.800 0.085 0.000 1.120 90 F CA -1.312 56.728 58.000 0.068 0.000 1.102 90 F CB 1.013 40.059 39.000 0.076 0.000 1.183 90 F HN 0.412 nan 8.300 nan 0.000 0.476 91 I N 9.132 129.603 120.570 -0.164 0.000 2.697 91 I HA 0.245 4.416 4.170 0.000 0.000 0.279 91 I C -2.332 173.580 176.117 -0.341 0.000 1.171 91 I CA -1.733 59.447 61.300 -0.201 0.000 1.135 91 I CB 0.631 38.613 38.000 -0.030 0.000 1.445 91 I HN 0.352 nan 8.210 nan 0.000 0.541 92 P HA 0.160 nan 4.420 nan 0.000 0.276 92 P C -0.988 176.088 177.300 -0.375 0.000 1.244 92 P CA -0.075 62.670 63.100 -0.591 0.000 0.801 92 P CB 1.165 32.325 31.700 -0.900 0.000 1.006 93 D N -0.228 120.030 120.400 -0.237 0.000 2.442 93 D HA 0.275 4.915 4.640 0.000 0.000 0.254 93 D C 0.923 177.167 176.300 -0.093 0.000 1.069 93 D CA -0.886 53.082 54.000 -0.054 0.000 1.017 93 D CB 0.772 41.586 40.800 0.023 0.000 1.172 93 D HN 0.256 nan 8.370 nan 0.000 0.561 94 A N -0.055 122.872 122.820 0.178 0.000 2.015 94 A HA -0.101 4.219 4.320 0.000 0.000 0.219 94 A C 2.027 179.644 177.584 0.056 0.000 1.163 94 A CA 2.305 54.479 52.037 0.229 0.000 0.646 94 A CB -1.276 17.959 19.000 0.392 0.000 0.806 94 A HN 0.775 nan 8.150 nan 0.000 0.448 95 T N -2.820 111.751 114.554 0.029 0.000 2.962 95 T HA -0.036 4.314 4.350 0.000 0.000 0.270 95 T C 1.152 175.821 174.700 -0.052 0.000 1.088 95 T CA 0.708 62.812 62.100 0.007 0.000 1.127 95 T CB -0.203 68.677 68.868 0.020 0.000 0.883 95 T HN 0.381 nan 8.240 nan 0.000 0.493 99 L N 2.895 124.203 121.223 0.141 0.000 2.474 99 L HA 0.214 4.554 4.340 0.000 0.000 0.259 99 L C 1.843 178.814 176.870 0.168 0.000 1.232 99 L CA -0.075 54.843 54.840 0.131 0.000 0.821 99 L CB 0.647 42.776 42.059 0.117 0.000 1.108 99 L HN 0.698 nan 8.230 nan 0.000 0.495 100 K N 0.145 120.613 120.400 0.113 0.000 2.089 100 K HA -0.197 4.123 4.320 0.000 0.000 0.210 100 K C 0.543 177.212 176.600 0.115 0.000 1.048 100 K CA 2.105 58.450 56.287 0.097 0.000 0.926 100 K CB -0.207 32.331 32.500 0.064 0.000 0.714 100 K HN 0.494 nan 8.250 nan 0.000 0.448 101 N N 0.109 118.883 118.700 0.123 0.000 2.214 101 N HA 0.077 4.817 4.740 0.000 0.000 0.214 101 N C -0.656 174.930 175.510 0.127 0.000 1.132 101 N CA -0.350 52.760 53.050 0.100 0.000 0.856 101 N CB 0.048 38.569 38.487 0.058 0.000 1.020 101 N HN 0.126 nan 8.380 nan 0.000 0.509 102 F N 2.663 122.648 119.950 0.057 0.000 2.623 102 F HA -0.128 4.399 4.527 0.000 0.000 0.386 102 F C 1.303 177.136 175.800 0.056 0.000 1.068 102 F CA 0.656 58.704 58.000 0.080 0.000 1.265 102 F CB 0.659 39.747 39.000 0.146 0.000 1.026 102 F HN 0.042 nan 8.300 nan 0.000 0.568 103 S N 1.275 116.577 115.700 -0.663 0.000 2.760 103 S HA 0.157 4.627 4.470 0.000 0.000 0.263 103 S C 0.107 174.473 174.600 -0.391 0.000 1.007 103 S CA -0.148 57.827 58.200 -0.375 0.000 1.358 103 S CB -0.489 62.628 63.200 -0.138 0.000 1.228 103 S HN 0.545 nan 8.310 nan 0.000 0.684 104 T N 3.091 117.202 114.554 -0.738 0.000 2.899 104 T HA 0.663 5.014 4.350 0.000 0.000 0.284 104 T C -0.671 173.954 174.700 -0.124 0.000 1.004 104 T CA -0.203 61.663 62.100 -0.390 0.000 1.043 104 T CB 0.549 69.210 68.868 -0.346 0.000 1.013 104 T HN 0.583 nan 8.240 nan 0.000 0.518 105 Y N -1.949 118.305 120.300 -0.077 0.000 2.638 105 Y HA 0.752 5.302 4.550 0.000 0.000 0.335 105 Y C -1.612 174.319 175.900 0.051 0.000 1.155 105 Y CA -1.537 56.587 58.100 0.040 0.000 1.046 105 Y CB 0.710 39.194 38.460 0.041 0.000 1.303 105 Y HN 0.341 nan 8.280 nan 0.000 0.460 106 V N 1.982 122.044 119.914 0.247 0.000 2.604 106 V HA 0.594 4.714 4.120 0.000 0.000 0.305 106 V C -1.038 175.206 176.094 0.250 0.000 1.043 106 V CA -0.271 62.127 62.300 0.164 0.000 0.888 106 V CB 1.478 33.390 31.823 0.149 0.000 0.995 106 V HN 0.914 nan 8.190 nan 0.000 0.429 110 T N -2.376 112.192 114.554 0.023 0.000 2.864 110 T HA 0.672 5.022 4.350 0.000 0.000 0.289 110 T C 0.812 175.465 174.700 -0.078 0.000 1.082 110 T CA -0.393 61.684 62.100 -0.038 0.000 1.009 110 T CB 2.099 70.918 68.868 -0.082 0.000 1.234 110 T HN 0.002 nan 8.240 nan 0.000 0.526 111 I N -1.542 118.950 120.570 -0.130 0.000 4.407 111 I HA -0.379 3.792 4.170 0.000 0.000 0.066 111 I C 2.051 178.059 176.117 -0.182 0.000 0.591 111 I CA 2.058 63.247 61.300 -0.185 0.000 1.050 111 I CB -2.100 35.753 38.000 -0.245 0.000 0.939 111 I HN 0.944 nan 8.210 nan 0.000 0.169 112 T N -1.015 113.452 114.554 -0.146 0.000 3.072 112 T HA -0.063 4.287 4.350 0.000 0.000 0.266 112 T C 1.102 175.847 174.700 0.074 0.000 1.127 112 T CA 1.116 63.159 62.100 -0.095 0.000 1.107 112 T CB -0.413 68.477 68.868 0.036 0.000 0.910 112 T HN 0.707 nan 8.240 nan 0.000 0.513 113 D N 0.338 120.751 120.400 0.021 0.000 2.349 113 D HA 0.024 4.665 4.640 0.000 0.000 0.224 113 D C 0.628 176.936 176.300 0.013 0.000 1.029 113 D CA 0.105 54.127 54.000 0.037 0.000 0.879 113 D CB 0.152 40.961 40.800 0.015 0.000 0.906 113 D HN 0.232 nan 8.370 nan 0.000 0.528 114 K N 0.571 120.960 120.400 -0.017 0.000 2.245 114 K HA 0.399 4.720 4.320 0.000 0.000 0.234 114 K C 1.421 177.972 176.600 -0.082 0.000 1.021 114 K CA -0.965 55.280 56.287 -0.070 0.000 0.898 114 K CB 1.706 34.142 32.500 -0.107 0.000 1.163 114 K HN -0.050 nan 8.250 nan 0.000 0.459 115 L N -0.766 120.307 121.223 -0.250 0.000 6.032 115 L HA -0.478 3.862 4.340 0.000 0.000 0.053 115 L C 1.862 178.668 176.870 -0.107 0.000 2.286 115 L CA 1.351 55.892 54.840 -0.499 0.000 1.682 115 L CB -1.595 40.255 42.059 -0.348 0.000 2.737 115 L HN 0.717 nan 8.230 nan 0.000 0.986 116 C N 0.410 119.816 119.300 0.176 0.000 2.419 116 C HA -0.070 4.390 4.460 0.000 0.000 0.281 116 C C 2.556 177.649 174.990 0.172 0.000 1.336 116 C CA 0.810 59.975 59.018 0.246 0.000 1.770 116 C CB -1.753 26.089 27.740 0.170 0.000 1.929 116 C HN 0.870 nan 8.230 nan 0.000 0.509 117 G N 0.488 109.485 108.800 0.328 0.000 2.422 117 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 117 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 117 G C 1.823 176.825 174.900 0.170 0.000 1.146 117 G CA 0.974 46.295 45.100 0.369 0.000 0.769 117 G HN 0.611 nan 8.290 nan 0.000 0.547 118 A N 0.223 123.110 122.820 0.111 0.000 2.014 118 A HA 0.118 4.438 4.320 0.000 0.000 0.218 118 A C 2.254 179.882 177.584 0.073 0.000 1.163 118 A CA 1.427 53.507 52.037 0.071 0.000 0.652 118 A CB -0.076 18.946 19.000 0.036 0.000 0.808 118 A HN 0.215 nan 8.150 nan 0.000 0.449 119 K N -0.404 120.050 120.400 0.089 0.000 2.356 119 K HA 0.117 4.438 4.320 0.000 0.000 0.195 119 K C 0.112 176.739 176.600 0.045 0.000 1.037 119 K CA 0.362 56.702 56.287 0.089 0.000 1.014 119 K CB 0.298 32.876 32.500 0.129 0.000 0.815 119 K HN 0.431 nan 8.250 nan 0.000 0.507 120 R N 1.764 122.273 120.500 0.014 0.000 2.629 120 R HA 0.221 4.561 4.340 0.000 0.000 0.277 120 R C -2.574 173.729 176.300 0.005 0.000 1.637 120 R CA -1.477 54.601 56.100 -0.036 0.000 1.663 120 R CB 1.010 31.193 30.300 -0.196 0.000 1.228 120 R HN -0.065 nan 8.270 nan 0.000 0.632 121 P HA -0.036 nan 4.420 nan 0.000 0.264 121 P C 0.911 178.219 177.300 0.014 0.000 1.193 121 P CA 1.039 64.155 63.100 0.027 0.000 0.763 121 P CB 0.988 32.699 31.700 0.017 0.000 0.810 122 G N 2.163 110.973 108.800 0.016 0.000 2.225 122 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 122 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 122 G C 1.056 175.944 174.900 -0.020 0.000 0.988 122 G CA 0.796 45.889 45.100 -0.012 0.000 0.625 122 G HN 0.676 nan 8.290 nan 0.000 0.527 123 H N -0.091 118.890 119.070 -0.148 0.000 2.293 123 H HA 0.100 4.656 4.556 0.000 0.000 0.300 123 H C 2.288 177.450 175.328 -0.276 0.000 1.082 123 H CA 2.452 58.324 56.048 -0.295 0.000 1.308 123 H CB -0.351 29.106 29.762 -0.509 0.000 1.375 123 H HN 0.411 nan 8.280 nan 0.000 0.495 124 F N 0.424 120.319 119.950 -0.091 0.000 2.325 124 F HA 0.045 4.572 4.527 0.000 0.000 0.299 124 F C 2.822 178.579 175.800 -0.071 0.000 1.090 124 F CA 1.152 59.077 58.000 -0.126 0.000 1.392 124 F CB -0.447 38.559 39.000 0.010 0.000 1.053 124 F HN 0.166 nan 8.300 nan 0.000 0.521 125 R N 0.480 121.046 120.500 0.111 0.000 2.096 125 R HA -0.105 4.235 4.340 0.000 0.000 0.235 125 R C 2.465 178.807 176.300 0.070 0.000 1.127 125 R CA 1.504 57.665 56.100 0.102 0.000 0.968 125 R CB -0.863 29.463 30.300 0.044 0.000 0.861 125 R HN 0.345 nan 8.270 nan 0.000 0.440 126 G N 0.088 108.876 108.800 -0.020 0.000 2.418 126 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 126 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 126 G C 1.392 176.290 174.900 -0.005 0.000 1.158 126 G CA 0.825 45.913 45.100 -0.019 0.000 0.771 126 G HN 0.215 nan 8.290 nan 0.000 0.545 127 V N 0.581 120.434 119.914 -0.103 0.000 2.261 127 V HA -0.214 3.906 4.120 0.000 0.000 0.246 127 V C 3.075 179.197 176.094 0.048 0.000 1.047 127 V CA 1.831 64.110 62.300 -0.036 0.000 1.015 127 V CB -0.798 30.997 31.823 -0.047 0.000 0.642 127 V HN 0.493 nan 8.190 nan 0.000 0.446 128 C N -0.172 119.178 119.300 0.085 0.000 2.413 128 C HA -0.172 4.288 4.460 0.000 0.000 0.276 128 C C 3.002 178.039 174.990 0.079 0.000 1.248 128 C CA 1.783 60.850 59.018 0.082 0.000 1.742 128 C CB -1.328 26.487 27.740 0.126 0.000 2.017 128 C HN 0.647 nan 8.230 nan 0.000 0.481 129 T N -0.057 114.580 114.554 0.139 0.000 2.737 129 T HA -0.151 4.199 4.350 0.000 0.000 0.265 129 T C 1.824 176.616 174.700 0.153 0.000 1.038 129 T CA 1.482 63.702 62.100 0.200 0.000 1.144 129 T CB -0.445 68.609 68.868 0.310 0.000 0.866 129 T HN 0.360 nan 8.240 nan 0.000 0.434 130 V N 1.154 121.154 119.914 0.143 0.000 2.427 130 V HA -0.018 4.102 4.120 0.000 0.000 0.248 130 V C 2.241 178.340 176.094 0.008 0.000 1.051 130 V CA 1.366 63.715 62.300 0.082 0.000 1.048 130 V CB -0.429 31.535 31.823 0.235 0.000 0.666 130 V HN 0.453 nan 8.190 nan 0.000 0.456 131 L N -0.820 120.377 121.223 -0.044 0.000 2.109 131 L HA -0.116 4.224 4.340 0.000 0.000 0.207 131 L C 2.549 178.952 176.870 -0.779 0.000 1.086 131 L CA 1.820 56.423 54.840 -0.394 0.000 0.760 131 L CB -0.909 40.812 42.059 -0.565 0.000 0.910 131 L HN 0.307 nan 8.230 nan 0.000 0.437 132 T N -0.126 114.202 114.554 -0.377 0.000 2.720 132 T HA -0.229 4.121 4.350 0.000 0.000 0.268 132 T C 1.930 176.639 174.700 0.015 0.000 1.037 132 T CA 1.482 63.512 62.100 -0.117 0.000 1.144 132 T CB -0.071 68.899 68.868 0.171 0.000 0.864 132 T HN 0.277 nan 8.240 nan 0.000 0.444 133 K N 0.063 120.445 120.400 -0.030 0.000 2.002 133 K HA -0.042 4.279 4.320 0.000 0.000 0.209 133 K C 2.025 178.600 176.600 -0.042 0.000 1.048 133 K CA 1.366 57.617 56.287 -0.059 0.000 0.930 133 K CB -0.349 32.023 32.500 -0.213 0.000 0.714 133 K HN 0.215 nan 8.250 nan 0.000 0.438 134 F N 0.332 120.265 119.950 -0.028 0.000 2.126 134 F HA -0.189 4.338 4.527 0.000 0.000 0.299 134 F C 2.099 177.933 175.800 0.057 0.000 1.096 134 F CA 1.172 59.182 58.000 0.017 0.000 1.255 134 F CB -0.512 38.556 39.000 0.113 0.000 0.997 134 F HN -0.044 nan 8.300 nan 0.000 0.479 135 F N 0.244 120.268 119.950 0.123 0.000 2.134 135 F HA -0.178 4.349 4.527 0.000 0.000 0.299 135 F C 2.279 178.138 175.800 0.098 0.000 1.097 135 F CA 0.896 58.898 58.000 0.003 0.000 1.264 135 F CB -1.603 37.222 39.000 -0.292 0.000 1.001 135 F HN 0.000 nan 8.300 nan 0.000 0.479 136 N N 0.509 119.422 118.700 0.355 0.000 2.188 136 N HA -0.115 4.625 4.740 0.000 0.000 0.184 136 N C 2.089 177.672 175.510 0.122 0.000 1.018 136 N CA 0.989 54.192 53.050 0.256 0.000 0.858 136 N CB -0.452 38.167 38.487 0.221 0.000 0.989 136 N HN 0.256 nan 8.380 nan 0.000 0.426 137 I N 0.324 120.943 120.570 0.082 0.000 2.252 137 I HA -0.174 3.996 4.170 0.000 0.000 0.245 137 I C 1.650 177.725 176.117 -0.070 0.000 1.102 137 I CA 0.999 62.292 61.300 -0.010 0.000 1.385 137 I CB 0.011 38.004 38.000 -0.012 0.000 1.064 137 I HN 0.042 nan 8.210 nan 0.000 0.414 138 L N -0.584 120.610 121.223 -0.049 0.000 2.556 138 L HA 0.159 4.499 4.340 0.000 0.000 0.226 138 L C 0.522 177.370 176.870 -0.036 0.000 1.089 138 L CA -0.050 54.715 54.840 -0.125 0.000 0.864 138 L CB -0.135 41.757 42.059 -0.279 0.000 1.067 138 L HN 0.286 nan 8.230 nan 0.000 0.477 139 N N 0.705 119.422 118.700 0.028 0.000 2.705 139 N HA -0.115 4.625 4.740 0.000 0.000 0.255 139 N C -2.328 173.212 175.510 0.050 0.000 1.008 139 N CA 0.156 53.242 53.050 0.060 0.000 0.742 139 N CB -0.506 38.013 38.487 0.053 0.000 0.906 139 N HN 0.189 nan 8.380 nan 0.000 0.541 140 P HA 0.220 nan 4.420 nan 0.000 0.276 140 P C 0.145 177.452 177.300 0.012 0.000 1.252 140 P CA -0.132 62.996 63.100 0.046 0.000 0.802 140 P CB 0.838 32.587 31.700 0.081 0.000 1.035 141 D N 0.031 120.453 120.400 0.037 0.000 2.338 141 D HA 0.171 4.811 4.640 0.000 0.000 0.224 141 D C 0.640 176.913 176.300 -0.046 0.000 0.967 141 D CA 1.067 55.070 54.000 0.005 0.000 0.896 141 D CB 0.530 41.350 40.800 0.033 0.000 1.028 141 D HN 0.335 nan 8.370 nan 0.000 0.493 142 I N 1.246 121.796 120.570 -0.033 0.000 2.545 142 I HA 0.237 4.407 4.170 0.000 0.000 0.292 142 I C -0.835 175.147 176.117 -0.226 0.000 1.040 142 I CA -0.859 60.322 61.300 -0.198 0.000 1.068 142 I CB 3.127 40.962 38.000 -0.275 0.000 1.251 142 I HN -0.383 nan 8.210 nan 0.000 0.424 143 V N 6.119 125.825 119.914 -0.347 0.000 2.409 143 V HA 0.411 4.531 4.120 0.000 0.000 0.291 143 V C -0.661 175.242 176.094 -0.319 0.000 1.020 143 V CA -0.554 61.641 62.300 -0.175 0.000 0.848 143 V CB 1.222 32.979 31.823 -0.109 0.000 0.990 143 V HN 0.461 nan 8.190 nan 0.000 0.430 147 Q N 1.065 120.900 119.800 0.058 0.000 2.297 147 Q HA -0.156 4.184 4.340 0.000 0.000 0.208 147 Q C 2.162 178.206 176.000 0.072 0.000 0.981 147 Q CA 1.496 57.338 55.803 0.066 0.000 0.876 147 Q CB 0.010 28.765 28.738 0.029 0.000 0.921 147 Q HN 0.540 nan 8.270 nan 0.000 0.446 148 K N 0.844 121.281 120.400 0.063 0.000 2.074 148 K HA -0.150 4.170 4.320 0.000 0.000 0.209 148 K C -0.160 176.488 176.600 0.079 0.000 1.048 148 K CA 1.246 57.568 56.287 0.058 0.000 0.926 148 K CB -0.041 32.485 32.500 0.043 0.000 0.713 148 K HN 0.291 nan 8.250 nan 0.000 0.444 149 D N 0.571 121.033 120.400 0.103 0.000 2.767 149 D HA 0.121 4.761 4.640 0.000 0.000 0.241 149 D C 0.581 176.977 176.300 0.159 0.000 1.187 149 D CA 0.034 54.119 54.000 0.141 0.000 0.999 149 D CB 1.044 41.940 40.800 0.159 0.000 1.042 149 D HN 0.164 nan 8.370 nan 0.000 0.510 150 A N 1.460 124.372 122.820 0.153 0.000 1.873 150 A HA -0.231 4.089 4.320 0.000 0.000 0.215 150 A C 2.073 179.750 177.584 0.156 0.000 1.186 150 A CA 1.127 53.276 52.037 0.186 0.000 0.616 150 A CB -0.289 18.829 19.000 0.197 0.000 0.823 150 A HN 0.398 nan 8.150 nan 0.000 0.442 151 Q N -0.657 119.217 119.800 0.123 0.000 2.061 151 Q HA -0.303 4.037 4.340 0.000 0.000 0.204 151 Q C 2.276 178.241 176.000 -0.057 0.000 0.984 151 Q CA 2.097 57.903 55.803 0.005 0.000 0.846 151 Q CB -0.212 28.559 28.738 0.056 0.000 0.902 151 Q HN 0.798 nan 8.270 nan 0.000 0.421 152 Q N -0.560 119.337 119.800 0.161 0.000 2.096 152 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 152 Q C 2.154 178.206 176.000 0.087 0.000 0.982 152 Q CA 1.961 57.894 55.803 0.218 0.000 0.850 152 Q CB -0.155 28.808 28.738 0.375 0.000 0.901 152 Q HN 0.563 nan 8.270 nan 0.000 0.422 153 C N -0.731 118.624 119.300 0.092 0.000 2.413 153 C HA -0.105 4.355 4.460 0.000 0.000 0.276 153 C C 2.601 177.591 174.990 0.000 0.000 1.236 153 C CA 0.692 59.755 59.018 0.074 0.000 1.735 153 C CB -0.897 26.916 27.740 0.122 0.000 2.031 153 C HN 0.434 nan 8.230 nan 0.000 0.474 154 V N 0.457 120.317 119.914 -0.091 0.000 2.358 154 V HA -0.162 3.958 4.120 0.000 0.000 0.246 154 V C 2.421 178.430 176.094 -0.142 0.000 1.047 154 V CA 1.805 63.975 62.300 -0.216 0.000 1.035 154 V CB -0.685 30.887 31.823 -0.419 0.000 0.658 154 V HN 0.456 nan 8.190 nan 0.000 0.452 155 V N -0.129 119.681 119.914 -0.174 0.000 2.287 155 V HA -0.236 3.884 4.120 0.000 0.000 0.248 155 V C 2.424 178.518 176.094 -0.001 0.000 1.053 155 V CA 2.121 64.329 62.300 -0.153 0.000 1.027 155 V CB -0.435 31.157 31.823 -0.384 0.000 0.646 155 V HN 0.412 nan 8.190 nan 0.000 0.447 156 V N -0.501 119.430 119.914 0.028 0.000 2.358 156 V HA -0.231 3.889 4.120 0.000 0.000 0.246 156 V C 2.527 178.687 176.094 0.110 0.000 1.047 156 V CA 2.106 64.465 62.300 0.099 0.000 1.035 156 V CB -0.777 31.131 31.823 0.141 0.000 0.658 156 V HN 0.431 nan 8.190 nan 0.000 0.452 157 R N -0.906 119.637 120.500 0.072 0.000 2.091 157 R HA -0.165 4.176 4.340 0.000 0.000 0.238 157 R C 1.540 177.898 176.300 0.097 0.000 1.136 157 R CA 1.301 57.439 56.100 0.064 0.000 0.959 157 R CB -0.247 30.066 30.300 0.023 0.000 0.856 157 R HN 0.655 nan 8.270 nan 0.000 0.437 161 D N 1.078 121.519 120.400 0.067 0.000 2.117 161 D HA -0.155 4.485 4.640 0.000 0.000 0.198 161 D C 1.519 177.803 176.300 -0.025 0.000 0.982 161 D CA 2.037 56.052 54.000 0.025 0.000 0.828 161 D CB 0.127 40.947 40.800 0.032 0.000 0.967 161 D HN 0.470 nan 8.370 nan 0.000 0.464 162 D N -0.610 119.721 120.400 -0.116 0.000 2.144 162 D HA -0.031 4.610 4.640 0.000 0.000 0.200 162 D C 1.571 177.831 176.300 -0.066 0.000 0.978 162 D CA 0.594 54.507 54.000 -0.144 0.000 0.833 162 D CB 0.028 40.650 40.800 -0.298 0.000 0.961 162 D HN 0.304 nan 8.370 nan 0.000 0.470 163 L N 0.146 121.362 121.223 -0.012 0.000 2.607 163 L HA 0.160 4.501 4.340 0.000 0.000 0.228 163 L C 0.003 176.792 176.870 -0.135 0.000 1.123 163 L CA -0.032 54.779 54.840 -0.048 0.000 0.890 163 L CB -0.054 42.024 42.059 0.032 0.000 1.103 163 L HN -0.015 nan 8.230 nan 0.000 0.468 164 N N -0.099 118.575 118.700 -0.043 0.000 2.747 164 N HA -0.206 4.534 4.740 0.000 0.000 0.249 164 N C -0.277 175.192 175.510 -0.069 0.000 1.107 164 N CA 0.630 53.648 53.050 -0.053 0.000 0.707 164 N CB -1.485 36.949 38.487 -0.089 0.000 1.054 164 N HN 0.149 nan 8.380 nan 0.000 0.555 165 F N 1.304 121.269 119.950 0.024 0.000 2.538 165 F HA 0.033 4.560 4.527 0.000 0.000 0.371 165 F C 1.548 177.340 175.800 -0.015 0.000 1.087 165 F CA -0.020 57.997 58.000 0.028 0.000 1.250 165 F CB 0.416 39.456 39.000 0.068 0.000 1.110 165 F HN -0.092 nan 8.300 nan 0.000 0.570 166 D N 5.329 125.828 120.400 0.166 0.000 2.713 166 D HA 0.348 4.988 4.640 0.000 0.000 0.229 166 D C -1.148 175.181 176.300 0.048 0.000 1.136 166 D CA 0.044 54.089 54.000 0.075 0.000 1.010 166 D CB -0.591 40.238 40.800 0.048 0.000 1.084 166 D HN 0.356 nan 8.370 nan 0.000 0.495 167 L N -1.082 120.152 121.223 0.018 0.000 2.838 167 L HA 0.659 4.999 4.340 0.000 0.000 0.266 167 L C -1.138 175.680 176.870 -0.086 0.000 1.040 167 L CA -1.273 53.525 54.840 -0.069 0.000 0.906 167 L CB 1.147 43.094 42.059 -0.188 0.000 1.501 167 L HN -0.201 nan 8.230 nan 0.000 0.407 168 K N 0.781 121.105 120.400 -0.128 0.000 2.259 168 K HA 0.786 5.106 4.320 0.000 0.000 0.252 168 K C -1.409 175.081 176.600 -0.184 0.000 0.936 168 K CA -0.563 55.651 56.287 -0.122 0.000 0.810 168 K CB 1.554 33.992 32.500 -0.104 0.000 1.143 168 K HN 0.666 nan 8.250 nan 0.000 0.427 169 I N 3.805 124.294 120.570 -0.135 0.000 2.321 169 I HA 0.226 4.397 4.170 0.000 0.000 0.291 169 I C -0.550 175.482 176.117 -0.142 0.000 0.998 169 I CA -0.418 60.801 61.300 -0.136 0.000 1.227 169 I CB 1.086 39.061 38.000 -0.042 0.000 1.368 169 I HN 0.725 nan 8.210 nan 0.000 0.466 170 Q N 6.759 126.416 119.800 -0.238 0.000 2.347 170 Q HA 0.517 4.857 4.340 0.000 0.000 0.262 170 Q C -1.162 174.779 176.000 -0.098 0.000 0.980 170 Q CA -0.209 55.474 55.803 -0.201 0.000 0.867 170 Q CB 1.293 29.807 28.738 -0.373 0.000 1.242 170 Q HN 0.557 nan 8.270 nan 0.000 0.453 171 I N 4.024 124.572 120.570 -0.037 0.000 2.342 171 I HA 0.336 4.506 4.170 0.000 0.000 0.291 171 I C -0.475 175.613 176.117 -0.048 0.000 1.010 171 I CA -0.721 60.579 61.300 -0.000 0.000 1.308 171 I CB 0.867 38.904 38.000 0.061 0.000 1.400 171 I HN 0.664 nan 8.210 nan 0.000 0.488 172 C N 7.187 126.455 119.300 -0.052 0.000 2.529 172 C HA 0.537 4.997 4.460 0.000 0.000 0.329 172 C C -2.075 172.906 174.990 -0.016 0.000 1.194 172 C CA -1.374 57.576 59.018 -0.114 0.000 1.779 172 C CB 1.379 29.004 27.740 -0.191 0.000 2.322 172 C HN 0.500 nan 8.230 nan 0.000 0.500 173 P HA 0.235 nan 4.420 nan 0.000 0.272 173 P C -0.689 176.643 177.300 0.054 0.000 1.240 173 P CA -0.038 63.086 63.100 0.039 0.000 0.791 173 P CB 0.396 32.130 31.700 0.056 0.000 0.978 174 I N 1.560 122.164 120.570 0.056 0.000 2.598 174 I HA 0.028 4.198 4.170 0.000 0.000 0.284 174 I C 0.720 176.873 176.117 0.060 0.000 1.140 174 I CA 0.034 61.368 61.300 0.057 0.000 1.420 174 I CB -0.103 37.935 38.000 0.063 0.000 1.387 174 I HN 0.058 nan 8.210 nan 0.000 0.553 175 I N 7.435 128.033 120.570 0.047 0.000 2.396 175 I HA 0.374 4.544 4.170 0.000 0.000 0.292 175 I C 0.433 176.560 176.117 0.017 0.000 0.999 175 I CA -0.259 61.065 61.300 0.041 0.000 1.310 175 I CB 0.993 39.022 38.000 0.048 0.000 1.404 175 I HN 0.576 nan 8.210 nan 0.000 0.496 176 R N 3.837 124.355 120.500 0.029 0.000 2.803 176 R HA 0.417 4.757 4.340 0.000 0.000 0.276 176 R C -0.257 176.050 176.300 0.012 0.000 0.978 176 R CA -0.984 55.133 56.100 0.028 0.000 0.939 176 R CB 2.014 32.371 30.300 0.095 0.000 1.179 176 R HN 0.473 nan 8.270 nan 0.000 0.472 177 E N 1.707 121.906 120.200 -0.001 0.000 2.442 177 E HA -0.094 4.256 4.350 0.000 0.000 0.260 177 E C 0.591 177.203 176.600 0.020 0.000 1.148 177 E CA 0.311 56.711 56.400 0.000 0.000 0.976 177 E CB 0.546 30.241 29.700 -0.007 0.000 0.967 177 E HN 0.590 nan 8.360 nan 0.000 0.454 178 E N 0.660 120.868 120.200 0.014 0.000 2.160 178 E HA -0.215 4.135 4.350 0.000 0.000 0.195 178 E C 0.916 177.531 176.600 0.026 0.000 0.991 178 E CA 1.415 57.823 56.400 0.014 0.000 0.810 178 E CB 0.026 29.731 29.700 0.007 0.000 0.742 178 E HN 0.424 nan 8.360 nan 0.000 0.466 179 D N -1.307 119.113 120.400 0.034 0.000 2.339 179 D HA 0.049 4.689 4.640 0.000 0.000 0.217 179 D C 1.270 177.627 176.300 0.095 0.000 1.050 179 D CA 0.716 54.745 54.000 0.049 0.000 0.856 179 D CB 0.532 41.351 40.800 0.033 0.000 0.922 179 D HN 0.215 nan 8.370 nan 0.000 0.518 180 G N 0.016 108.887 108.800 0.119 0.000 2.232 180 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 180 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 180 G C 0.005 174.983 174.900 0.130 0.000 0.996 180 G CA -0.062 45.181 45.100 0.239 0.000 0.626 180 G HN 0.462 nan 8.290 nan 0.000 0.509 181 L N 2.439 123.688 121.223 0.043 0.000 2.499 181 L HA 0.654 4.994 4.340 0.000 0.000 0.273 181 L C 1.029 177.885 176.870 -0.023 0.000 1.195 181 L CA 0.358 55.190 54.840 -0.015 0.000 0.882 181 L CB 0.367 42.412 42.059 -0.024 0.000 1.133 181 L HN 1.055 nan 8.230 nan 0.000 0.483 182 A N 5.746 128.540 122.820 -0.044 0.000 2.520 182 A HA 0.173 4.493 4.320 0.000 0.000 0.245 182 A C 0.278 177.799 177.584 -0.106 0.000 1.072 182 A CA -0.388 51.621 52.037 -0.047 0.000 0.761 182 A CB -0.188 18.786 19.000 -0.043 0.000 1.004 182 A HN 0.692 nan 8.150 nan 0.000 0.499 183 K N 1.387 121.692 120.400 -0.158 0.000 2.484 183 K HA 0.223 4.543 4.320 0.000 0.000 0.280 183 K C 0.046 176.381 176.600 -0.442 0.000 1.013 183 K CA 0.518 56.580 56.287 -0.374 0.000 1.029 183 K CB 0.653 32.853 32.500 -0.500 0.000 0.902 183 K HN 0.706 nan 8.250 nan 0.000 0.481 184 S N 0.821 116.250 115.700 -0.453 0.000 2.542 184 S HA 0.148 4.618 4.470 0.000 0.000 0.276 184 S C 0.657 175.243 174.600 -0.023 0.000 1.148 184 S CA -0.651 57.458 58.200 -0.151 0.000 0.886 184 S CB 1.261 64.427 63.200 -0.058 0.000 1.109 184 S HN 0.474 nan 8.310 nan 0.000 0.458 185 S N 2.757 118.606 115.700 0.248 0.000 2.419 185 S HA -0.066 4.405 4.470 0.000 0.000 0.235 185 S C 1.682 176.127 174.600 -0.259 0.000 1.019 185 S CA 0.906 59.214 58.200 0.180 0.000 0.982 185 S CB -0.229 63.103 63.200 0.220 0.000 0.789 185 S HN 0.684 nan 8.310 nan 0.000 0.490 186 R N 1.394 121.710 120.500 -0.306 0.000 2.280 186 R HA 0.099 4.440 4.340 0.000 0.000 0.207 186 R C 1.305 177.368 176.300 -0.397 0.000 1.043 186 R CA 0.473 56.225 56.100 -0.581 0.000 1.006 186 R CB -0.285 29.891 30.300 -0.207 0.000 0.885 186 R HN 0.324 nan 8.270 nan 0.000 0.467 187 N N 0.627 119.207 118.700 -0.199 0.000 2.272 187 N HA -0.139 4.601 4.740 0.000 0.000 0.185 187 N C 1.640 177.095 175.510 -0.092 0.000 1.014 187 N CA 0.718 53.706 53.050 -0.103 0.000 0.870 187 N CB -0.221 38.222 38.487 -0.074 0.000 0.975 187 N HN 0.043 nan 8.380 nan 0.000 0.433 188 V N 0.452 120.263 119.914 -0.171 0.000 2.720 188 V HA -0.201 3.919 4.120 0.000 0.000 0.256 188 V C 1.198 177.270 176.094 -0.037 0.000 1.082 188 V CA 1.270 63.507 62.300 -0.105 0.000 1.101 188 V CB -0.613 31.121 31.823 -0.148 0.000 0.693 188 V HN 0.187 nan 8.190 nan 0.000 0.479 189 Y N 0.224 120.479 120.300 -0.075 0.000 2.439 189 Y HA 0.162 4.712 4.550 0.000 0.000 0.292 189 Y C 1.236 177.118 175.900 -0.030 0.000 1.130 189 Y CA -0.277 57.786 58.100 -0.061 0.000 1.254 189 Y CB -0.688 37.741 38.460 -0.052 0.000 1.000 189 Y HN 0.183 nan 8.280 nan 0.000 0.554 190 L N 0.975 122.275 121.223 0.129 0.000 2.367 190 L HA 0.155 4.495 4.340 0.000 0.000 0.275 190 L C 0.979 177.880 176.870 0.053 0.000 1.129 190 L CA -0.480 54.407 54.840 0.080 0.000 0.839 190 L CB 0.470 42.558 42.059 0.048 0.000 1.133 190 L HN 0.031 nan 8.230 nan 0.000 0.453 191 S N 2.488 118.212 115.700 0.041 0.000 2.608 191 S HA 0.065 4.535 4.470 0.000 0.000 0.261 191 S C 1.062 175.675 174.600 0.022 0.000 1.314 191 S CA -0.462 57.754 58.200 0.027 0.000 0.992 191 S CB 1.071 64.283 63.200 0.020 0.000 0.935 191 S HN 0.787 nan 8.310 nan 0.000 0.564 192 K N 0.797 121.208 120.400 0.017 0.000 2.074 192 K HA -0.236 4.084 4.320 0.000 0.000 0.209 192 K C 1.588 178.196 176.600 0.013 0.000 1.048 192 K CA 2.158 58.454 56.287 0.014 0.000 0.926 192 K CB -0.421 32.086 32.500 0.012 0.000 0.713 192 K HN 0.746 nan 8.250 nan 0.000 0.444 193 E N 0.682 120.889 120.200 0.012 0.000 2.107 193 E HA -0.116 4.235 4.350 0.000 0.000 0.191 193 E C 1.907 178.515 176.600 0.013 0.000 0.982 193 E CA 1.364 57.771 56.400 0.011 0.000 0.809 193 E CB 0.068 29.773 29.700 0.009 0.000 0.756 193 E HN 0.438 nan 8.360 nan 0.000 0.459 194 E N 0.223 120.433 120.200 0.017 0.000 2.072 194 E HA -0.200 4.150 4.350 0.000 0.000 0.191 194 E C 2.054 178.664 176.600 0.017 0.000 0.985 194 E CA 0.871 57.283 56.400 0.021 0.000 0.801 194 E CB -0.005 29.713 29.700 0.031 0.000 0.750 194 E HN -0.043 nan 8.360 nan 0.000 0.452 195 R N 1.996 122.506 120.500 0.016 0.000 2.081 195 R HA -0.155 4.185 4.340 0.000 0.000 0.235 195 R C 1.985 178.289 176.300 0.007 0.000 1.131 195 R CA 1.854 57.961 56.100 0.011 0.000 0.960 195 R CB -0.241 30.067 30.300 0.012 0.000 0.856 195 R HN -0.009 nan 8.270 nan 0.000 0.436 196 K N -0.490 119.915 120.400 0.008 0.000 2.026 196 K HA -0.096 4.224 4.320 0.000 0.000 0.208 196 K C 1.892 178.494 176.600 0.004 0.000 1.048 196 K CA 1.546 57.837 56.287 0.007 0.000 0.929 196 K CB -0.326 32.179 32.500 0.008 0.000 0.713 196 K HN 0.244 nan 8.250 nan 0.000 0.439 197 A N 1.104 123.927 122.820 0.005 0.000 1.908 197 A HA -0.191 4.129 4.320 0.000 0.000 0.218 197 A C 2.113 179.694 177.584 -0.006 0.000 1.181 197 A CA 2.326 54.364 52.037 0.002 0.000 0.627 197 A CB -0.912 18.093 19.000 0.007 0.000 0.818 197 A HN 0.609 nan 8.150 nan 0.000 0.445 198 S N 0.119 115.815 115.700 -0.007 0.000 2.442 198 S HA -0.077 4.393 4.470 0.000 0.000 0.236 198 S C 1.716 176.294 174.600 -0.036 0.000 1.007 198 S CA 1.306 59.493 58.200 -0.021 0.000 0.965 198 S CB -0.790 62.400 63.200 -0.017 0.000 0.773 198 S HN 0.493 nan 8.310 nan 0.000 0.504 199 L N 0.926 122.135 121.223 -0.024 0.000 2.265 199 L HA -0.008 4.332 4.340 0.000 0.000 0.215 199 L C 3.083 179.924 176.870 -0.049 0.000 1.117 199 L CA 0.937 55.761 54.840 -0.027 0.000 0.782 199 L CB -0.941 41.120 42.059 0.004 0.000 0.914 199 L HN 0.477 nan 8.230 nan 0.000 0.441 200 A N 0.535 123.330 122.820 -0.041 0.000 2.019 200 A HA -0.153 4.167 4.320 0.000 0.000 0.219 200 A C 2.206 179.739 177.584 -0.085 0.000 1.164 200 A CA 1.271 53.279 52.037 -0.049 0.000 0.644 200 A CB -0.497 18.486 19.000 -0.028 0.000 0.805 200 A HN 0.369 nan 8.150 nan 0.000 0.449 201 I N 0.462 120.973 120.570 -0.099 0.000 2.133 201 I HA -0.264 3.906 4.170 0.000 0.000 0.238 201 I C 2.965 178.951 176.117 -0.218 0.000 1.074 201 I CA 1.685 62.908 61.300 -0.128 0.000 1.342 201 I CB -0.457 37.473 38.000 -0.116 0.000 1.053 201 I HN 0.494 nan 8.210 nan 0.000 0.404 202 S N 0.334 115.856 115.700 -0.296 0.000 2.382 202 S HA -0.231 4.239 4.470 0.000 0.000 0.228 202 S C 1.970 176.030 174.600 -0.900 0.000 1.027 202 S CA 0.874 58.687 58.200 -0.644 0.000 0.991 202 S CB -0.512 62.337 63.200 -0.584 0.000 0.823 202 S HN 0.387 nan 8.310 nan 0.000 0.469 203 Q N 1.792 121.351 119.800 -0.402 0.000 2.112 203 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 203 Q C 2.775 178.687 176.000 -0.147 0.000 0.987 203 Q CA 2.005 57.708 55.803 -0.165 0.000 0.858 203 Q CB -0.955 27.769 28.738 -0.024 0.000 0.905 203 Q HN 0.865 nan 8.270 nan 0.000 0.420 204 S N 0.020 115.631 115.700 -0.150 0.000 2.402 204 S HA -0.074 4.396 4.470 0.000 0.000 0.229 204 S C 1.957 176.499 174.600 -0.096 0.000 1.021 204 S CA 0.596 58.746 58.200 -0.085 0.000 0.974 204 S CB -0.155 63.015 63.200 -0.051 0.000 0.800 204 S HN 0.168 nan 8.310 nan 0.000 0.484 205 I N 1.154 121.614 120.570 -0.184 0.000 2.202 205 I HA -0.024 4.146 4.170 0.000 0.000 0.242 205 I C 2.181 178.209 176.117 -0.148 0.000 1.091 205 I CA 1.012 62.238 61.300 -0.123 0.000 1.368 205 I CB -1.602 36.297 38.000 -0.170 0.000 1.058 205 I HN 0.224 nan 8.210 nan 0.000 0.410 206 F N 0.702 120.602 119.950 -0.083 0.000 2.171 206 F HA -0.186 4.341 4.527 0.000 0.000 0.300 206 F C 2.399 178.100 175.800 -0.165 0.000 1.090 206 F CA 0.842 58.771 58.000 -0.118 0.000 1.293 206 F CB -1.465 37.495 39.000 -0.067 0.000 1.013 206 F HN 0.039 nan 8.300 nan 0.000 0.486 207 L N 0.481 121.724 121.223 0.033 0.000 2.072 207 L HA 0.057 4.397 4.340 0.000 0.000 0.205 207 L C 2.369 179.163 176.870 -0.125 0.000 1.079 207 L CA 1.860 56.684 54.840 -0.027 0.000 0.752 207 L CB -1.194 40.858 42.059 -0.010 0.000 0.906 207 L HN 0.012 nan 8.230 nan 0.000 0.436 208 A N -0.675 122.027 122.820 -0.197 0.000 1.902 208 A HA -0.268 4.052 4.320 0.000 0.000 0.217 208 A C 2.337 179.543 177.584 -0.629 0.000 1.181 208 A CA 1.837 53.700 52.037 -0.291 0.000 0.623 208 A CB -0.775 18.140 19.000 -0.142 0.000 0.818 208 A HN 0.636 nan 8.150 nan 0.000 0.443 209 E N -0.191 119.433 120.200 -0.959 0.000 2.077 209 E HA -0.236 4.114 4.350 0.000 0.000 0.193 209 E C 2.067 178.468 176.600 -0.331 0.000 0.989 209 E CA 1.460 57.316 56.400 -0.907 0.000 0.800 209 E CB -0.132 29.184 29.700 -0.641 0.000 0.746 209 E HN 0.634 nan 8.360 nan 0.000 0.452 210 K N 0.436 120.710 120.400 -0.209 0.000 2.057 210 K HA -0.152 4.168 4.320 0.000 0.000 0.207 210 K C 2.211 178.760 176.600 -0.085 0.000 1.049 210 K CA 1.169 57.392 56.287 -0.107 0.000 0.931 210 K CB -0.085 32.375 32.500 -0.067 0.000 0.714 210 K HN 0.175 nan 8.250 nan 0.000 0.440 211 L N 0.466 121.632 121.223 -0.095 0.000 2.046 211 L HA -0.185 4.155 4.340 0.000 0.000 0.208 211 L C 2.424 179.276 176.870 -0.031 0.000 1.077 211 L CA 0.937 55.746 54.840 -0.051 0.000 0.747 211 L CB -0.459 41.577 42.059 -0.039 0.000 0.896 211 L HN 0.061 nan 8.230 nan 0.000 0.432 212 V N -0.002 119.887 119.914 -0.043 0.000 2.261 212 V HA -0.280 3.840 4.120 0.000 0.000 0.246 212 V C 2.559 178.661 176.094 0.014 0.000 1.047 212 V CA 1.788 64.100 62.300 0.022 0.000 1.015 212 V CB -0.599 31.287 31.823 0.105 0.000 0.642 212 V HN 0.428 nan 8.190 nan 0.000 0.446 213 R N -0.219 120.273 120.500 -0.012 0.000 2.237 213 R HA -0.112 4.228 4.340 0.000 0.000 0.219 213 R C 1.812 178.108 176.300 -0.006 0.000 1.080 213 R CA 0.940 57.038 56.100 -0.004 0.000 0.995 213 R CB -0.188 30.103 30.300 -0.015 0.000 0.875 213 R HN 0.626 nan 8.270 nan 0.000 0.462 214 E N -0.412 119.781 120.200 -0.012 0.000 2.489 214 E HA 0.048 4.398 4.350 0.000 0.000 0.193 214 E C 0.595 177.195 176.600 0.001 0.000 1.057 214 E CA 0.269 56.664 56.400 -0.008 0.000 0.866 214 E CB 0.604 30.296 29.700 -0.013 0.000 0.916 214 E HN 0.500 nan 8.360 nan 0.000 0.500 215 G N 2.310 111.114 108.800 0.007 0.000 2.134 215 G HA2 -0.256 3.704 3.960 0.000 0.000 0.209 215 G HA3 -0.256 3.704 3.960 0.000 0.000 0.209 215 G C -0.052 174.859 174.900 0.017 0.000 0.993 215 G CA -0.039 45.069 45.100 0.013 0.000 0.669 215 G HN 0.217 nan 8.290 nan 0.000 0.519 216 E N 0.660 120.870 120.200 0.018 0.000 2.257 216 E HA 0.562 4.912 4.350 0.000 0.000 0.278 216 E C 1.301 177.922 176.600 0.035 0.000 1.049 216 E CA -0.313 56.101 56.400 0.023 0.000 0.876 216 E CB 0.579 30.291 29.700 0.020 0.000 1.035 216 E HN 0.114 nan 8.360 nan 0.000 0.419 217 K N 2.936 123.356 120.400 0.032 0.000 2.367 217 K HA 0.091 4.411 4.320 0.000 0.000 0.195 217 K C 0.152 176.774 176.600 0.037 0.000 1.060 217 K CA -0.036 56.273 56.287 0.036 0.000 1.022 217 K CB 0.081 32.598 32.500 0.028 0.000 0.894 217 K HN 0.373 nan 8.250 nan 0.000 0.540 218 N N 2.591 121.311 118.700 0.033 0.000 2.402 218 N HA -0.026 4.714 4.740 0.000 0.000 0.252 218 N C 0.735 176.269 175.510 0.041 0.000 1.118 218 N CA 0.352 53.421 53.050 0.032 0.000 0.945 218 N CB 1.162 39.664 38.487 0.025 0.000 1.147 218 N HN 0.140 nan 8.380 nan 0.000 0.495 219 T N -0.163 114.417 114.554 0.043 0.000 2.951 219 T HA -0.156 4.194 4.350 0.000 0.000 0.268 219 T C 1.920 176.650 174.700 0.050 0.000 1.073 219 T CA 1.395 63.527 62.100 0.055 0.000 1.134 219 T CB -0.244 68.653 68.868 0.050 0.000 0.884 219 T HN 0.447 nan 8.240 nan 0.000 0.479 220 S N 1.668 117.391 115.700 0.038 0.000 2.402 220 S HA -0.049 4.421 4.470 0.000 0.000 0.229 220 S C 2.088 176.709 174.600 0.034 0.000 1.021 220 S CA 0.553 58.773 58.200 0.034 0.000 0.974 220 S CB -0.454 62.762 63.200 0.027 0.000 0.800 220 S HN 0.509 nan 8.310 nan 0.000 0.484 221 K N 0.868 121.287 120.400 0.033 0.000 2.025 221 K HA 0.072 4.393 4.320 0.000 0.000 0.207 221 K C 2.125 178.745 176.600 0.034 0.000 1.049 221 K CA 1.584 57.888 56.287 0.029 0.000 0.933 221 K CB -0.435 32.080 32.500 0.025 0.000 0.714 221 K HN 0.456 nan 8.250 nan 0.000 0.438 222 I N 1.080 121.677 120.570 0.045 0.000 2.142 222 I HA -0.287 3.884 4.170 0.000 0.000 0.240 222 I C 2.313 178.467 176.117 0.061 0.000 1.078 222 I CA 1.212 62.545 61.300 0.055 0.000 1.343 222 I CB -0.306 37.746 38.000 0.087 0.000 1.046 222 I HN 0.098 nan 8.210 nan 0.000 0.405 223 I N 0.383 120.994 120.570 0.068 0.000 2.194 223 I HA -0.348 3.822 4.170 0.000 0.000 0.246 223 I C 2.686 178.831 176.117 0.048 0.000 1.093 223 I CA 1.419 62.758 61.300 0.066 0.000 1.355 223 I CB -0.367 37.671 38.000 0.063 0.000 1.046 223 I HN 0.314 nan 8.210 nan 0.000 0.413 224 Q N 1.498 121.321 119.800 0.038 0.000 2.124 224 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 224 Q C 1.211 177.226 176.000 0.025 0.000 0.977 224 Q CA 1.436 57.257 55.803 0.029 0.000 0.850 224 Q CB -0.284 28.469 28.738 0.024 0.000 0.901 224 Q HN 0.526 nan 8.270 nan 0.000 0.429 228 D N 1.822 122.230 120.400 0.013 0.000 2.123 228 D HA -0.108 4.532 4.640 0.000 0.000 0.196 228 D C 1.836 178.140 176.300 0.006 0.000 0.992 228 D CA 1.311 55.317 54.000 0.010 0.000 0.833 228 D CB -0.069 40.737 40.800 0.010 0.000 0.954 228 D HN 0.294 nan 8.370 nan 0.000 0.455 229 I N 0.435 121.007 120.570 0.003 0.000 2.163 229 I HA -0.250 3.920 4.170 0.000 0.000 0.243 229 I C 2.383 178.497 176.117 -0.004 0.000 1.085 229 I CA 0.836 62.135 61.300 -0.002 0.000 1.347 229 I CB -0.141 37.854 38.000 -0.008 0.000 1.044 229 I HN -0.038 nan 8.210 nan 0.000 0.408 230 L N -0.047 121.173 121.223 -0.005 0.000 2.156 230 L HA -0.141 4.199 4.340 0.000 0.000 0.208 230 L C 2.245 179.116 176.870 0.001 0.000 1.095 230 L CA 1.145 55.981 54.840 -0.007 0.000 0.770 230 L CB -0.456 41.597 42.059 -0.010 0.000 0.914 230 L HN 0.216 nan 8.230 nan 0.000 0.439 231 E N 0.095 120.298 120.200 0.005 0.000 2.418 231 E HA -0.155 4.195 4.350 0.000 0.000 0.197 231 E C 1.724 178.328 176.600 0.007 0.000 1.026 231 E CA 0.395 56.800 56.400 0.008 0.000 0.862 231 E CB 0.127 29.834 29.700 0.011 0.000 0.799 231 E HN 0.421 nan 8.360 nan 0.000 0.518 232 K N 0.684 121.087 120.400 0.005 0.000 2.439 232 K HA -0.016 4.304 4.320 0.000 0.000 0.197 232 K C 0.221 176.823 176.600 0.004 0.000 1.041 232 K CA 0.596 56.885 56.287 0.004 0.000 0.970 232 K CB 0.276 32.778 32.500 0.004 0.000 0.773 232 K HN -0.022 nan 8.250 nan 0.000 0.479 233 E N 1.349 121.552 120.200 0.004 0.000 2.073 233 E HA 0.020 4.370 4.350 0.000 0.000 0.269 233 E C 0.312 176.917 176.600 0.008 0.000 0.917 233 E CA -0.113 56.290 56.400 0.005 0.000 0.757 233 E CB 1.554 31.255 29.700 0.002 0.000 1.111 233 E HN 0.210 nan 8.360 nan 0.000 0.410 234 K N 2.509 122.913 120.400 0.007 0.000 2.152 234 K HA -0.085 4.235 4.320 0.000 0.000 0.206 234 K C 1.412 178.019 176.600 0.011 0.000 1.048 234 K CA 1.053 57.344 56.287 0.008 0.000 0.933 234 K CB -0.017 32.486 32.500 0.005 0.000 0.721 234 K HN 0.287 nan 8.250 nan 0.000 0.447 235 L N 1.034 122.264 121.223 0.013 0.000 2.552 235 L HA 0.155 4.495 4.340 0.000 0.000 0.227 235 L C 0.776 177.665 176.870 0.032 0.000 1.146 235 L CA 0.133 54.984 54.840 0.018 0.000 0.858 235 L CB -0.167 41.902 42.059 0.017 0.000 0.969 235 L HN 0.203 nan 8.230 nan 0.000 0.451 236 I N 0.778 121.365 120.570 0.029 0.000 2.331 236 I HA 0.133 4.303 4.170 0.000 0.000 0.292 236 I C 0.281 176.430 176.117 0.053 0.000 0.998 236 I CA -0.130 61.193 61.300 0.040 0.000 1.267 236 I CB 1.350 39.360 38.000 0.016 0.000 1.386 236 I HN -0.037 nan 8.210 nan 0.000 0.476 237 K N 8.193 128.653 120.400 0.100 0.000 2.367 237 K HA 0.474 4.795 4.320 0.000 0.000 0.263 237 K C -0.682 176.009 176.600 0.151 0.000 1.000 237 K CA -0.662 55.695 56.287 0.117 0.000 0.891 237 K CB 1.025 33.595 32.500 0.116 0.000 1.117 237 K HN 0.536 nan 8.250 nan 0.000 0.443 238 I N 4.094 124.712 120.570 0.081 0.000 2.618 238 I HA -0.120 4.050 4.170 0.000 0.000 0.284 238 I C 1.175 177.338 176.117 0.078 0.000 1.146 238 I CA 0.169 61.493 61.300 0.041 0.000 1.425 238 I CB 0.675 38.692 38.000 0.027 0.000 1.383 238 I HN 0.754 nan 8.210 nan 0.000 0.562 239 D N 4.998 125.390 120.400 -0.014 0.000 2.320 239 D HA -0.010 4.630 4.640 0.000 0.000 0.228 239 D C -0.519 175.822 176.300 0.068 0.000 0.978 239 D CA 1.290 55.307 54.000 0.028 0.000 0.905 239 D CB 0.403 41.107 40.800 -0.159 0.000 1.051 239 D HN 0.427 nan 8.370 nan 0.000 0.471 240 Y N -1.470 118.835 120.300 0.008 0.000 2.597 240 Y HA 0.632 5.182 4.550 0.000 0.000 0.340 240 Y C -1.425 174.477 175.900 0.004 0.000 1.097 240 Y CA -1.605 56.502 58.100 0.012 0.000 1.037 240 Y CB 0.850 39.317 38.460 0.011 0.000 1.305 240 Y HN -0.223 nan 8.280 nan 0.000 0.463 241 I N 3.311 124.054 120.570 0.288 0.000 2.468 241 I HA 0.431 4.601 4.170 0.000 0.000 0.285 241 I C -1.242 174.998 176.117 0.204 0.000 1.039 241 I CA -0.667 60.766 61.300 0.222 0.000 1.074 241 I CB 1.861 39.928 38.000 0.111 0.000 1.228 241 I HN 0.573 nan 8.210 nan 0.000 0.436 242 E N 6.305 126.621 120.200 0.194 0.000 2.308 242 E HA 0.508 4.858 4.350 0.000 0.000 0.275 242 E C -1.472 175.147 176.600 0.032 0.000 0.890 242 E CA -0.920 55.520 56.400 0.066 0.000 0.754 242 E CB 3.386 33.055 29.700 -0.051 0.000 1.207 242 E HN 0.261 nan 8.360 nan 0.000 0.426 243 L N 2.174 123.406 121.223 0.016 0.000 2.287 243 L HA 0.463 4.803 4.340 0.000 0.000 0.287 243 L C -0.134 176.720 176.870 -0.026 0.000 1.022 243 L CA -0.801 54.032 54.840 -0.012 0.000 0.814 243 L CB 1.466 43.544 42.059 0.032 0.000 1.217 243 L HN 0.400 nan 8.230 nan 0.000 0.420 244 V N -0.427 119.460 119.914 -0.045 0.000 3.130 244 V HA 0.624 4.745 4.120 0.000 0.000 0.310 244 V C -0.598 175.488 176.094 -0.014 0.000 1.158 244 V CA -1.102 61.176 62.300 -0.037 0.000 1.029 244 V CB 2.021 33.809 31.823 -0.058 0.000 1.057 244 V HN 0.668 nan 8.190 nan 0.000 0.436 245 D N 0.798 121.192 120.400 -0.011 0.000 2.425 245 D HA 0.156 4.796 4.640 0.000 0.000 0.247 245 D C 0.514 176.840 176.300 0.043 0.000 1.147 245 D CA -0.068 53.941 54.000 0.015 0.000 0.879 245 D CB 0.817 41.610 40.800 -0.012 0.000 1.179 245 D HN 0.577 nan 8.370 nan 0.000 0.456 246 F N 3.938 123.844 119.950 -0.072 0.000 2.365 246 F HA -0.047 4.480 4.527 0.000 0.000 0.300 246 F C 1.399 177.156 175.800 -0.071 0.000 1.090 246 F CA 1.129 59.084 58.000 -0.074 0.000 1.408 246 F CB -0.005 38.958 39.000 -0.063 0.000 1.060 246 F HN 0.432 nan 8.300 nan 0.000 0.534 247 N N -0.476 118.125 118.700 -0.166 0.000 2.368 247 N HA -0.011 4.729 4.740 0.000 0.000 0.176 247 N C 1.050 176.404 175.510 -0.261 0.000 1.021 247 N CA 1.171 54.051 53.050 -0.283 0.000 0.888 247 N CB -0.285 38.120 38.487 -0.137 0.000 0.995 247 N HN 0.361 nan 8.380 nan 0.000 0.437 251 N N 2.563 121.235 118.700 -0.045 0.000 2.407 251 N HA 0.217 4.958 4.740 0.000 0.000 0.250 251 N C -0.279 175.220 175.510 -0.019 0.000 1.236 251 N CA 0.453 53.483 53.050 -0.033 0.000 0.879 251 N CB 0.302 38.773 38.487 -0.027 0.000 1.088 251 N HN 0.429 nan 8.380 nan 0.000 0.450 252 I N -2.130 118.434 120.570 -0.009 0.000 2.509 252 I HA 0.392 4.562 4.170 0.000 0.000 0.293 252 I C 0.530 176.653 176.117 0.010 0.000 1.020 252 I CA -0.694 60.607 61.300 0.001 0.000 1.088 252 I CB 2.245 40.248 38.000 0.005 0.000 1.267 252 I HN 0.379 nan 8.210 nan 0.000 0.430 253 E N 2.746 122.952 120.200 0.010 0.000 2.140 253 E HA -0.003 4.347 4.350 0.000 0.000 0.191 253 E C -0.035 176.577 176.600 0.020 0.000 0.973 253 E CA 0.588 56.997 56.400 0.015 0.000 0.829 253 E CB 0.301 30.007 29.700 0.011 0.000 0.781 253 E HN 0.701 nan 8.360 nan 0.000 0.466 254 N N 0.408 119.119 118.700 0.019 0.000 2.346 254 N HA 0.216 4.956 4.740 0.000 0.000 0.289 254 N C -1.301 174.224 175.510 0.025 0.000 1.027 254 N CA -0.385 52.678 53.050 0.022 0.000 0.864 254 N CB 1.023 39.520 38.487 0.017 0.000 1.370 254 N HN -0.141 nan 8.380 nan 0.000 0.481 255 I N 2.616 123.205 120.570 0.032 0.000 2.471 255 I HA 0.115 4.286 4.170 0.000 0.000 0.286 255 I C 1.503 177.638 176.117 0.031 0.000 1.079 255 I CA -0.008 61.313 61.300 0.036 0.000 1.398 255 I CB 0.939 38.971 38.000 0.053 0.000 1.403 255 I HN 0.746 nan 8.210 nan 0.000 0.530 256 T N 0.786 115.356 114.554 0.027 0.000 3.507 256 T HA 0.015 4.365 4.350 0.000 0.000 0.197 256 T C 1.173 175.889 174.700 0.027 0.000 0.847 256 T CA 0.414 62.529 62.100 0.024 0.000 1.531 256 T CB -0.273 68.606 68.868 0.019 0.000 1.834 256 T HN 0.648 nan 8.240 nan 0.000 0.433 257 D N 1.732 122.148 120.400 0.027 0.000 2.271 257 D HA 0.061 4.701 4.640 0.000 0.000 0.206 257 D C 0.613 176.933 176.300 0.032 0.000 0.967 257 D CA 0.326 54.342 54.000 0.028 0.000 0.867 257 D CB -0.272 40.545 40.800 0.027 0.000 0.960 257 D HN 0.686 nan 8.370 nan 0.000 0.509 258 N N -0.955 117.767 118.700 0.036 0.000 2.708 258 N HA 0.428 5.168 4.740 0.000 0.000 0.257 258 N C -1.952 173.575 175.510 0.028 0.000 1.373 258 N CA -1.020 52.050 53.050 0.034 0.000 0.843 258 N CB 2.840 41.359 38.487 0.054 0.000 1.503 258 N HN -0.105 nan 8.380 nan 0.000 0.504 259 V N 0.461 120.374 119.914 -0.001 0.000 3.000 259 V HA 0.614 4.734 4.120 0.000 0.000 0.300 259 V C -1.981 174.003 176.094 -0.182 0.000 1.251 259 V CA -0.822 61.451 62.300 -0.044 0.000 0.972 259 V CB 1.792 33.612 31.823 -0.004 0.000 1.065 259 V HN 0.848 nan 8.190 nan 0.000 0.431 260 L N 6.187 127.305 121.223 -0.177 0.000 2.276 260 L HA 0.913 5.253 4.340 0.000 0.000 0.286 260 L C 0.384 177.015 176.870 -0.399 0.000 1.024 260 L CA 0.509 55.178 54.840 -0.286 0.000 0.826 260 L CB 1.147 43.204 42.059 -0.004 0.000 1.211 260 L HN 0.820 nan 8.230 nan 0.000 0.422 261 G N 4.492 112.763 108.800 -0.883 0.000 2.329 261 G HA2 0.667 4.627 3.960 0.000 0.000 0.309 261 G HA3 0.667 4.627 3.960 0.000 0.000 0.309 261 G C -0.871 173.889 174.900 -0.233 0.000 1.110 261 G CA 0.006 44.764 45.100 -0.570 0.000 0.923 261 G HN 0.943 nan 8.290 nan 0.000 0.430 262 A N 2.228 125.043 122.820 -0.008 0.000 2.365 262 A HA 0.835 5.155 4.320 0.000 0.000 0.318 262 A C -0.872 176.846 177.584 0.224 0.000 1.091 262 A CA -0.570 51.539 52.037 0.120 0.000 0.763 262 A CB 2.147 21.258 19.000 0.185 0.000 1.248 262 A HN 0.864 nan 8.150 nan 0.000 0.442 263 V N 0.779 120.747 119.914 0.090 0.000 2.656 263 V HA 0.805 4.925 4.120 0.000 0.000 0.307 263 V C 0.055 175.925 176.094 -0.374 0.000 1.051 263 V CA -0.169 62.075 62.300 -0.093 0.000 0.893 263 V CB 1.784 33.563 31.823 -0.073 0.000 0.999 263 V HN 1.436 nan 8.190 nan 0.000 0.426 264 A N 3.351 125.701 122.820 -0.783 0.000 2.374 264 A HA 1.028 5.348 4.320 0.000 0.000 0.305 264 A C -0.509 176.749 177.584 -0.544 0.000 1.053 264 A CA -0.108 51.474 52.037 -0.758 0.000 0.726 264 A CB 1.798 20.109 19.000 -1.148 0.000 1.229 264 A HN 1.691 nan 8.150 nan 0.000 0.431 265 A N 1.246 123.798 122.820 -0.446 0.000 2.574 265 A HA 0.774 5.094 4.320 0.000 0.000 0.297 265 A C -1.405 175.960 177.584 -0.364 0.000 1.062 265 A CA -0.525 51.331 52.037 -0.301 0.000 0.686 265 A CB 0.731 19.644 19.000 -0.146 0.000 1.285 265 A HN 0.766 nan 8.150 nan 0.000 0.403 266 F N 0.834 120.748 119.950 -0.060 0.000 2.404 266 F HA 0.522 5.049 4.527 0.000 0.000 0.345 266 F C 0.297 176.081 175.800 -0.028 0.000 1.110 266 F CA -0.351 57.628 58.000 -0.036 0.000 1.130 266 F CB 1.996 40.979 39.000 -0.029 0.000 1.129 266 F HN 0.218 nan 8.300 nan 0.000 0.500 267 V N 3.810 123.811 119.914 0.144 0.000 2.304 267 V HA 0.615 4.735 4.120 0.000 0.000 0.278 267 V C 0.577 176.728 176.094 0.094 0.000 1.018 267 V CA -0.249 62.102 62.300 0.086 0.000 0.814 267 V CB 0.288 32.137 31.823 0.042 0.000 1.021 267 V HN 1.124 nan 8.190 nan 0.000 0.440 268 G N 5.628 114.473 108.800 0.076 0.000 2.583 268 G HA2 -0.329 3.631 3.960 0.000 0.000 0.292 268 G HA3 -0.329 3.631 3.960 0.000 0.000 0.292 268 G C 0.673 175.618 174.900 0.075 0.000 1.203 268 G CA 0.764 45.894 45.100 0.050 0.000 0.987 268 G HN 0.633 nan 8.290 nan 0.000 0.554 269 K N 0.628 121.058 120.400 0.051 0.000 2.426 269 K HA 0.260 4.580 4.320 0.000 0.000 0.193 269 K C 0.862 177.569 176.600 0.179 0.000 1.028 269 K CA 0.762 57.083 56.287 0.057 0.000 1.047 269 K CB 0.242 32.725 32.500 -0.028 0.000 0.821 269 K HN 0.389 nan 8.250 nan 0.000 0.513 270 T N 1.410 116.070 114.554 0.176 0.000 2.817 270 T HA 0.158 4.509 4.350 0.000 0.000 0.293 270 T C -0.312 174.487 174.700 0.165 0.000 0.964 270 T CA -0.359 61.863 62.100 0.203 0.000 1.085 270 T CB 1.005 70.007 68.868 0.224 0.000 0.921 270 T HN 0.092 nan 8.240 nan 0.000 0.502 271 R N 3.976 124.524 120.500 0.080 0.000 2.202 271 R HA 0.487 4.827 4.340 0.000 0.000 0.334 271 R C -0.891 175.301 176.300 -0.179 0.000 1.036 271 R CA -0.425 55.515 56.100 -0.267 0.000 0.878 271 R CB 0.218 30.274 30.300 -0.407 0.000 1.067 271 R HN 0.577 nan 8.270 nan 0.000 0.457 272 L N 6.527 127.615 121.223 -0.224 0.000 2.333 272 L HA 0.629 4.969 4.340 0.000 0.000 0.269 272 L C -0.017 176.733 176.870 -0.200 0.000 1.010 272 L CA -1.162 53.586 54.840 -0.152 0.000 0.818 272 L CB 1.907 43.903 42.059 -0.105 0.000 1.306 272 L HN 0.636 nan 8.230 nan 0.000 0.430 273 I N -1.904 118.583 120.570 -0.138 0.000 2.934 273 I HA 0.790 4.960 4.170 0.000 0.000 0.306 273 I C -1.569 174.503 176.117 -0.076 0.000 1.110 273 I CA -0.514 60.708 61.300 -0.130 0.000 1.019 273 I CB 2.531 40.479 38.000 -0.087 0.000 1.227 273 I HN 0.434 nan 8.210 nan 0.000 0.434 274 D N 1.694 122.061 120.400 -0.056 0.000 2.653 274 D HA 0.502 5.142 4.640 0.000 0.000 0.258 274 D C -1.924 174.383 176.300 0.011 0.000 1.252 274 D CA -0.251 53.732 54.000 -0.029 0.000 0.777 274 D CB 2.537 43.294 40.800 -0.071 0.000 1.339 274 D HN 1.008 nan 8.370 nan 0.000 0.422 275 N N -0.875 117.848 118.700 0.039 0.000 3.116 275 N HA 0.640 5.380 4.740 0.000 0.000 0.244 275 N C -1.581 174.008 175.510 0.133 0.000 1.485 275 N CA -0.872 52.209 53.050 0.051 0.000 0.884 275 N CB 1.008 39.493 38.487 -0.003 0.000 1.415 275 N HN 0.249 nan 8.380 nan 0.000 0.524 276 F N -1.447 118.507 119.950 0.006 0.000 2.603 276 F HA 0.881 5.409 4.527 0.000 0.000 0.317 276 F C -1.770 174.012 175.800 -0.030 0.000 1.066 276 F CA -1.307 56.694 58.000 0.001 0.000 0.941 276 F CB 1.443 40.457 39.000 0.023 0.000 1.291 276 F HN 0.552 nan 8.300 nan 0.000 0.472 277 L N 3.126 124.317 121.223 -0.054 0.000 2.438 277 L HA 0.807 5.147 4.340 0.000 0.000 0.270 277 L C -1.833 175.007 176.870 -0.050 0.000 0.972 277 L CA -0.702 54.001 54.840 -0.228 0.000 0.831 277 L CB 1.992 43.829 42.059 -0.371 0.000 1.273 277 L HN 0.651 nan 8.230 nan 0.000 0.405 278 V N 5.028 124.921 119.914 -0.036 0.000 2.531 278 V HA 0.619 4.739 4.120 0.000 0.000 0.301 278 V C -0.366 175.712 176.094 -0.027 0.000 1.034 278 V CA -0.478 61.840 62.300 0.031 0.000 0.865 278 V CB 1.663 33.569 31.823 0.140 0.000 0.995 278 V HN 0.848 nan 8.190 nan 0.000 0.424 279 Q N 1.608 121.390 119.800 -0.030 0.000 2.458 279 Q HA 0.639 4.979 4.340 0.000 0.000 0.282 279 Q C 0.828 176.832 176.000 0.007 0.000 1.106 279 Q CA -0.336 55.456 55.803 -0.018 0.000 0.814 279 Q CB 2.175 30.888 28.738 -0.041 0.000 1.425 279 Q HN 1.132 nan 8.270 nan 0.000 0.437 280 G N 0.880 109.690 108.800 0.017 0.000 2.198 280 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 280 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 280 G C -0.139 174.773 174.900 0.019 0.000 1.025 280 G CA 0.100 45.211 45.100 0.019 0.000 0.769 280 G HN 0.353 nan 8.290 nan 0.000 0.507 281 L N -0.913 120.324 121.223 0.023 0.000 2.452 281 L HA 0.455 4.795 4.340 0.000 0.000 0.267 281 L C 1.067 177.950 176.870 0.021 0.000 1.188 281 L CA -0.415 54.440 54.840 0.024 0.000 0.821 281 L CB 0.580 42.657 42.059 0.031 0.000 1.102 281 L HN 0.023 nan 8.230 nan 0.000 0.470 282 K N 0.000 120.411 120.400 0.018 0.000 2.780 282 K HA 0.000 4.320 4.320 0.000 0.000 0.191 282 K CA 0.000 56.297 56.287 0.016 0.000 0.838 282 K CB 0.000 32.508 32.500 0.013 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543